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 1ynl_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLLESGAE LMKPGASVQI ScKATGYTFS FYWIEWVKER PGHGLEWIGE DATA SEQUENCE IPGSGRTNYR EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcTRGYSSMD DATA SEQUENCE YWGQGTSVTV SAAKTTPPSV YPLAPGCGDT TGSSVTLGcL VKGYFPESVT DATA SEQUENCE VTWNSGSLSS SVHTFPALLQ SGLYTMSSSV TVPSSTWPSQ TVTcSVAHPA DATA SEQUENCE SSTTVDKKLE PSGPI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.204 176.300 -0.160 0.000 0.893 1 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 1 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 2 V N 1.950 121.644 119.914 -0.366 0.000 2.585 2 V HA 0.132 4.252 4.120 0.001 0.000 0.296 2 V C 0.404 176.291 176.094 -0.346 0.000 1.035 2 V CA 0.765 62.779 62.300 -0.476 0.000 1.084 2 V CB 1.329 32.418 31.823 -1.224 0.000 0.953 2 V HN 0.298 nan 8.190 nan 0.000 0.483 3 Q N 4.439 124.161 119.800 -0.130 0.000 2.331 3 Q HA 0.581 4.921 4.340 0.001 0.000 0.272 3 Q C -1.870 174.132 176.000 0.003 0.000 1.062 3 Q CA -0.760 55.016 55.803 -0.045 0.000 0.806 3 Q CB 2.240 30.962 28.738 -0.027 0.000 1.312 3 Q HN 0.691 nan 8.270 nan 0.000 0.431 4 L N 4.255 125.498 121.223 0.032 0.000 2.319 4 L HA 0.484 4.824 4.340 0.001 0.000 0.281 4 L C -0.953 175.935 176.870 0.029 0.000 1.005 4 L CA -0.830 54.026 54.840 0.027 0.000 0.828 4 L CB 1.618 43.692 42.059 0.025 0.000 1.227 4 L HN 0.476 nan 8.230 nan 0.000 0.415 5 L N 4.093 125.317 121.223 0.002 0.000 2.294 5 L HA 0.436 4.776 4.340 0.001 0.000 0.283 5 L C -0.145 176.737 176.870 0.021 0.000 1.015 5 L CA 0.091 54.940 54.840 0.016 0.000 0.831 5 L CB 1.259 43.316 42.059 -0.003 0.000 1.217 5 L HN 0.503 nan 8.230 nan 0.000 0.420 6 E N 1.937 122.171 120.200 0.057 0.000 2.280 6 E HA 0.455 4.805 4.350 0.001 0.000 0.264 6 E C -0.137 176.512 176.600 0.080 0.000 1.064 6 E CA -0.625 55.825 56.400 0.084 0.000 0.900 6 E CB 1.059 30.832 29.700 0.123 0.000 1.123 6 E HN 0.732 nan 8.360 nan 0.000 0.418 7 S N 0.113 115.872 115.700 0.099 0.000 2.606 7 S HA 0.328 4.799 4.470 0.001 0.000 0.257 7 S C 0.588 175.237 174.600 0.083 0.000 1.327 7 S CA -0.661 57.592 58.200 0.087 0.000 0.984 7 S CB 0.839 64.100 63.200 0.102 0.000 0.941 7 S HN 0.598 nan 8.310 nan 0.000 0.576 8 G N -0.584 108.256 108.800 0.068 0.000 2.588 8 G HA2 0.552 4.512 3.960 0.001 0.000 0.281 8 G HA3 0.552 4.512 3.960 0.001 0.000 0.281 8 G C 0.070 175.009 174.900 0.064 0.000 1.236 8 G CA -0.664 44.471 45.100 0.059 0.000 0.969 8 G HN 1.175 nan 8.290 nan 0.000 0.504 9 A N -0.187 122.666 122.820 0.056 0.000 2.531 9 A HA 0.436 4.756 4.320 0.001 0.000 0.236 9 A C 0.285 177.908 177.584 0.065 0.000 1.062 9 A CA 0.284 52.358 52.037 0.062 0.000 0.760 9 A CB 0.138 19.165 19.000 0.045 0.000 0.995 9 A HN 0.519 nan 8.150 nan 0.000 0.501 10 E N 1.433 121.682 120.200 0.082 0.000 2.199 10 E HA 0.527 4.877 4.350 0.001 0.000 0.269 10 E C -1.305 175.360 176.600 0.109 0.000 0.899 10 E CA -0.427 56.023 56.400 0.083 0.000 0.772 10 E CB 1.863 31.608 29.700 0.075 0.000 1.155 10 E HN 0.564 nan 8.360 nan 0.000 0.408 11 L N 3.457 124.750 121.223 0.116 0.000 2.342 11 L HA 0.468 4.808 4.340 0.001 0.000 0.276 11 L C -0.426 176.540 176.870 0.160 0.000 0.997 11 L CA -0.505 54.445 54.840 0.182 0.000 0.838 11 L CB 0.743 42.925 42.059 0.205 0.000 1.224 11 L HN 0.265 nan 8.230 nan 0.000 0.416 12 M N 3.354 123.041 119.600 0.146 0.000 2.535 12 M HA 0.427 4.907 4.480 0.001 0.000 0.314 12 M C -0.404 175.934 176.300 0.063 0.000 1.153 12 M CA -0.806 54.547 55.300 0.088 0.000 0.924 12 M CB 2.415 35.053 32.600 0.062 0.000 1.710 12 M HN 0.467 nan 8.290 nan 0.000 0.451 13 K N 1.261 121.682 120.400 0.035 0.000 2.154 13 K HA 0.600 4.920 4.320 0.001 0.000 0.264 13 K C -2.742 173.856 176.600 -0.002 0.000 1.008 13 K CA -1.492 54.797 56.287 0.005 0.000 0.937 13 K CB -0.127 32.371 32.500 -0.003 0.000 1.002 13 K HN 0.202 nan 8.250 nan 0.000 0.469 14 P HA 0.006 nan 4.420 nan 0.000 0.268 14 P C 0.472 177.763 177.300 -0.015 0.000 1.204 14 P CA 0.955 64.046 63.100 -0.016 0.000 0.768 14 P CB 0.750 32.434 31.700 -0.027 0.000 0.842 15 G N 1.295 110.087 108.800 -0.014 0.000 2.213 15 G HA2 -0.159 3.801 3.960 0.001 0.000 0.236 15 G HA3 -0.159 3.801 3.960 0.001 0.000 0.236 15 G C 0.505 175.395 174.900 -0.016 0.000 0.991 15 G CA 0.040 45.130 45.100 -0.017 0.000 0.629 15 G HN 0.832 nan 8.290 nan 0.000 0.517 16 A N -0.096 122.717 122.820 -0.011 0.000 2.280 16 A HA 0.807 5.127 4.320 0.001 0.000 0.268 16 A C 0.672 178.244 177.584 -0.019 0.000 1.111 16 A CA 0.989 53.019 52.037 -0.012 0.000 0.814 16 A CB 0.591 19.590 19.000 -0.002 0.000 1.093 16 A HN 1.107 nan 8.150 nan 0.000 0.498 17 S N -1.641 114.045 115.700 -0.024 0.000 2.536 17 S HA 0.597 5.067 4.470 0.001 0.000 0.298 17 S C -0.873 173.705 174.600 -0.036 0.000 1.083 17 S CA -0.497 57.681 58.200 -0.037 0.000 0.995 17 S CB 1.618 64.791 63.200 -0.045 0.000 1.058 17 S HN 1.000 nan 8.310 nan 0.000 0.488 18 V N 2.284 122.166 119.914 -0.054 0.000 2.823 18 V HA 0.599 4.719 4.120 0.001 0.000 0.312 18 V C -1.208 174.843 176.094 -0.072 0.000 1.072 18 V CA -0.567 61.702 62.300 -0.050 0.000 0.937 18 V CB 2.007 33.800 31.823 -0.050 0.000 1.013 18 V HN 0.914 nan 8.190 nan 0.000 0.430 19 Q N 4.748 124.525 119.800 -0.039 0.000 2.333 19 Q HA 0.597 4.938 4.340 0.001 0.000 0.268 19 Q C -1.528 174.488 176.000 0.027 0.000 1.007 19 Q CA -0.567 55.224 55.803 -0.020 0.000 0.810 19 Q CB 1.744 30.483 28.738 0.002 0.000 1.264 19 Q HN 0.780 nan 8.270 nan 0.000 0.452 20 I N 2.923 123.493 120.570 -0.001 0.000 2.359 20 I HA 0.313 4.484 4.170 0.001 0.000 0.294 20 I C 0.119 176.362 176.117 0.209 0.000 0.987 20 I CA -0.531 60.818 61.300 0.082 0.000 1.225 20 I CB 1.826 39.849 38.000 0.038 0.000 1.366 20 I HN 0.647 nan 8.210 nan 0.000 0.466 21 S N 4.536 120.374 115.700 0.231 0.000 2.681 21 S HA 0.619 5.089 4.470 0.001 0.000 0.299 21 S C -0.662 174.027 174.600 0.149 0.000 1.113 21 S CA -0.724 57.559 58.200 0.137 0.000 1.013 21 S CB 2.029 65.259 63.200 0.050 0.000 1.076 21 S HN 0.764 nan 8.310 nan 0.000 0.534 22 c N 2.328 120.933 118.600 0.009 0.000 2.781 22 c HA 0.548 5.118 4.570 0.001 0.000 0.348 22 c C -0.658 173.354 174.090 -0.130 0.000 1.051 22 c CA -0.571 55.744 56.329 -0.025 0.000 1.347 22 c CB -0.331 42.133 42.510 -0.077 0.000 1.846 22 c HN 1.027 nan 8.230 nan 0.000 0.473 23 K N 4.127 124.447 120.400 -0.133 0.000 2.234 23 K HA 0.683 5.003 4.320 0.001 0.000 0.277 23 K C -0.032 176.461 176.600 -0.179 0.000 1.038 23 K CA -0.005 56.157 56.287 -0.208 0.000 0.888 23 K CB 1.246 33.651 32.500 -0.159 0.000 1.091 23 K HN 0.833 nan 8.250 nan 0.000 0.467 24 A N 3.172 125.822 122.820 -0.283 0.000 2.290 24 A HA 0.463 4.784 4.320 0.001 0.000 0.310 24 A C -0.291 177.118 177.584 -0.291 0.000 1.202 24 A CA -0.490 51.434 52.037 -0.189 0.000 0.837 24 A CB 0.736 19.647 19.000 -0.148 0.000 1.139 24 A HN 0.793 nan 8.150 nan 0.000 0.509 25 T N -1.335 113.120 114.554 -0.166 0.000 2.906 25 T HA 0.691 5.041 4.350 0.001 0.000 0.295 25 T C 0.662 175.302 174.700 -0.100 0.000 1.075 25 T CA 0.043 62.035 62.100 -0.179 0.000 1.005 25 T CB 1.482 70.276 68.868 -0.124 0.000 1.136 25 T HN 2.352 nan 8.240 nan 0.000 0.498 26 G N 0.450 109.183 108.800 -0.111 0.000 2.175 26 G HA2 -0.079 3.881 3.960 0.001 0.000 0.244 26 G HA3 -0.079 3.881 3.960 0.001 0.000 0.244 26 G C -0.210 174.722 174.900 0.053 0.000 0.982 26 G CA 0.780 45.857 45.100 -0.039 0.000 0.641 26 G HN 1.859 nan 8.290 nan 0.000 0.527 27 Y N -2.440 117.787 120.300 -0.122 0.000 2.764 27 Y HA 0.714 5.264 4.550 0.000 0.000 0.331 27 Y C -0.167 175.691 175.900 -0.070 0.000 1.280 27 Y CA -0.859 57.188 58.100 -0.088 0.000 1.065 27 Y CB 0.274 38.654 38.460 -0.134 0.000 1.319 27 Y HN 0.151 nan 8.280 nan 0.000 0.453 28 T N 3.335 117.875 114.554 -0.025 0.000 2.727 28 T HA 0.113 4.463 4.350 0.001 0.000 0.295 28 T C 0.394 174.991 174.700 -0.172 0.000 0.915 28 T CA -0.134 61.772 62.100 -0.323 0.000 1.066 28 T CB -0.030 68.324 68.868 -0.856 0.000 0.891 28 T HN 0.601 nan 8.240 nan 0.000 0.516 29 F N 3.786 123.457 119.950 -0.465 0.000 2.126 29 F HA -0.146 4.381 4.527 0.001 0.000 0.299 29 F C 2.468 178.259 175.800 -0.014 0.000 1.096 29 F CA 1.820 59.636 58.000 -0.307 0.000 1.255 29 F CB -0.461 38.353 39.000 -0.311 0.000 0.997 29 F HN 0.584 nan 8.300 nan 0.000 0.479 30 S N -0.886 114.750 115.700 -0.108 0.000 2.603 30 S HA -0.093 4.377 4.470 0.001 0.000 0.229 30 S C 1.700 176.353 174.600 0.088 0.000 0.972 30 S CA 0.302 58.431 58.200 -0.118 0.000 0.935 30 S CB -1.082 62.094 63.200 -0.040 0.000 0.769 30 S HN 0.217 nan 8.310 nan 0.000 0.536 31 F N 0.787 120.696 119.950 -0.070 0.000 2.664 31 F HA 0.448 4.976 4.527 0.001 0.000 0.296 31 F C 0.188 175.694 175.800 -0.490 0.000 1.125 31 F CA -1.314 56.541 58.000 -0.241 0.000 1.444 31 F CB -0.504 38.382 39.000 -0.190 0.000 1.114 31 F HN 0.184 nan 8.300 nan 0.000 0.576 32 Y N -2.571 117.781 120.300 0.087 0.000 2.545 32 Y HA 0.385 4.935 4.550 0.001 0.000 0.348 32 Y C -0.511 175.387 175.900 -0.003 0.000 1.002 32 Y CA -1.964 56.183 58.100 0.078 0.000 1.039 32 Y CB 0.641 39.143 38.460 0.069 0.000 1.271 32 Y HN -0.216 nan 8.280 nan 0.000 0.467 33 W N 2.488 123.892 121.300 0.173 0.000 2.161 33 W HA 0.459 5.120 4.660 0.000 0.000 0.344 33 W C -0.619 175.883 176.519 -0.029 0.000 1.262 33 W CA -0.259 57.111 57.345 0.041 0.000 1.270 33 W CB 0.352 29.846 29.460 0.056 0.000 1.126 33 W HN 0.051 nan 8.180 nan 0.000 0.598 34 I N 2.702 123.342 120.570 0.115 0.000 2.378 34 I HA 0.184 4.355 4.170 0.001 0.000 0.291 34 I C 0.034 176.000 176.117 -0.251 0.000 0.992 34 I CA -1.258 59.971 61.300 -0.119 0.000 1.154 34 I CB 0.894 38.791 38.000 -0.172 0.000 1.315 34 I HN 0.351 nan 8.210 nan 0.000 0.448 35 E N 4.985 124.964 120.200 -0.369 0.000 2.242 35 E HA 0.357 4.707 4.350 0.001 0.000 0.275 35 E C -1.405 174.794 176.600 -0.670 0.000 1.002 35 E CA -0.363 55.826 56.400 -0.353 0.000 0.841 35 E CB 1.797 31.393 29.700 -0.174 0.000 1.109 35 E HN 0.372 nan 8.360 nan 0.000 0.394 36 W N 0.907 121.945 121.300 -0.436 0.000 2.600 36 W HA 0.442 5.102 4.660 0.000 0.000 0.325 36 W C -0.776 175.616 176.519 -0.211 0.000 1.034 36 W CA -0.594 56.575 57.345 -0.293 0.000 1.226 36 W CB 1.533 30.798 29.460 -0.326 0.000 1.379 36 W HN 0.078 nan 8.180 nan 0.000 0.466 37 V N 3.187 123.232 119.914 0.219 0.000 2.735 37 V HA 0.463 4.583 4.120 0.001 0.000 0.310 37 V C -0.487 175.794 176.094 0.311 0.000 1.061 37 V CA -1.578 60.883 62.300 0.269 0.000 0.913 37 V CB 1.926 33.955 31.823 0.343 0.000 1.005 37 V HN 0.396 nan 8.190 nan 0.000 0.428 38 K N 3.045 123.563 120.400 0.197 0.000 2.274 38 K HA 0.498 4.819 4.320 0.001 0.000 0.262 38 K C -0.617 176.008 176.600 0.042 0.000 0.961 38 K CA -0.436 55.836 56.287 -0.025 0.000 0.833 38 K CB 1.359 33.872 32.500 0.022 0.000 1.102 38 K HN 0.854 nan 8.250 nan 0.000 0.436 39 E N 5.490 125.658 120.200 -0.054 0.000 2.149 39 E HA 0.184 4.535 4.350 0.001 0.000 0.255 39 E C -1.094 175.499 176.600 -0.011 0.000 0.888 39 E CA -0.690 55.754 56.400 0.073 0.000 0.742 39 E CB 0.878 30.709 29.700 0.218 0.000 1.164 39 E HN 0.412 nan 8.360 nan 0.000 0.422 40 R N 4.606 125.136 120.500 0.049 0.000 2.445 40 R HA 0.377 4.718 4.340 0.001 0.000 0.308 40 R C -2.553 173.855 176.300 0.180 0.000 0.961 40 R CA -2.184 53.954 56.100 0.064 0.000 0.862 40 R CB 1.753 32.048 30.300 -0.008 0.000 1.144 40 R HN 0.438 nan 8.270 nan 0.000 0.447 41 P HA -0.014 nan 4.420 nan 0.000 0.262 41 P C 0.502 177.930 177.300 0.213 0.000 1.182 41 P CA 0.852 64.047 63.100 0.158 0.000 0.761 41 P CB 0.511 32.288 31.700 0.128 0.000 0.795 42 G N 1.976 110.832 108.800 0.094 0.000 2.143 42 G HA2 -0.277 3.684 3.960 0.001 0.000 0.249 42 G HA3 -0.277 3.684 3.960 0.001 0.000 0.249 42 G C 0.511 175.225 174.900 -0.309 0.000 0.981 42 G CA 0.459 45.512 45.100 -0.078 0.000 0.665 42 G HN 0.674 nan 8.290 nan 0.000 0.528 43 H N -1.650 117.454 119.070 0.056 0.000 3.207 43 H HA 0.470 5.026 4.556 0.000 0.000 0.237 43 H C 1.741 177.113 175.328 0.073 0.000 0.959 43 H CA 1.391 57.479 56.048 0.066 0.000 1.091 43 H CB 0.907 30.715 29.762 0.076 0.000 1.447 43 H HN 1.416 nan 8.280 nan 0.000 0.477 44 G N 0.708 109.614 108.800 0.177 0.000 2.601 44 G HA2 -0.173 3.788 3.960 0.001 0.000 0.224 44 G HA3 -0.173 3.788 3.960 0.001 0.000 0.224 44 G C -1.479 173.519 174.900 0.163 0.000 1.171 44 G CA -0.425 44.756 45.100 0.135 0.000 1.009 44 G HN 0.109 nan 8.290 nan 0.000 0.589 45 L N 1.576 122.899 121.223 0.167 0.000 2.341 45 L HA 0.783 5.124 4.340 0.001 0.000 0.278 45 L C 0.004 177.015 176.870 0.234 0.000 1.005 45 L CA -0.761 54.205 54.840 0.211 0.000 0.818 45 L CB 1.563 43.755 42.059 0.221 0.000 1.259 45 L HN 0.834 nan 8.230 nan 0.000 0.418 46 E N 2.742 123.098 120.200 0.259 0.000 2.218 46 E HA 0.167 4.518 4.350 0.001 0.000 0.263 46 E C -1.623 175.178 176.600 0.334 0.000 0.879 46 E CA -0.715 55.862 56.400 0.294 0.000 0.762 46 E CB 1.066 30.938 29.700 0.287 0.000 1.166 46 E HN 0.526 nan 8.360 nan 0.000 0.415 47 W N 6.577 127.965 121.300 0.147 0.000 2.266 47 W HA 0.233 4.893 4.660 0.000 0.000 0.317 47 W C 0.047 176.617 176.519 0.085 0.000 1.310 47 W CA -0.104 57.304 57.345 0.105 0.000 1.207 47 W CB 0.555 30.062 29.460 0.079 0.000 1.199 47 W HN 0.667 nan 8.180 nan 0.000 0.544 48 I N 4.506 124.810 120.570 -0.442 0.000 2.628 48 I HA 0.328 4.498 4.170 0.001 0.000 0.255 48 I C 1.410 177.078 176.117 -0.748 0.000 1.119 48 I CA 0.891 61.792 61.300 -0.666 0.000 1.448 48 I CB -0.461 37.181 38.000 -0.597 0.000 1.133 48 I HN 0.588 nan 8.210 nan 0.000 0.438 49 G N 0.975 108.919 108.800 -1.427 0.000 2.324 49 G HA2 0.302 4.262 3.960 0.001 0.000 0.293 49 G HA3 0.302 4.262 3.960 0.001 0.000 0.293 49 G C -1.840 172.488 174.900 -0.953 0.000 1.297 49 G CA -0.623 43.679 45.100 -1.329 0.000 0.853 49 G HN 0.247 nan 8.290 nan 0.000 0.535 50 E N -1.246 118.688 120.200 -0.444 0.000 2.413 50 E HA 0.794 5.144 4.350 0.001 0.000 0.277 50 E C -0.755 175.860 176.600 0.024 0.000 0.958 50 E CA -0.994 55.287 56.400 -0.198 0.000 0.779 50 E CB 2.691 32.495 29.700 0.173 0.000 1.278 50 E HN 0.785 nan 8.360 nan 0.000 0.456 51 I N -0.039 120.611 120.570 0.133 0.000 4.300 51 I HA 0.597 4.767 4.170 0.001 0.000 0.225 51 I C -2.680 173.454 176.117 0.027 0.000 0.969 51 I CA -2.264 59.151 61.300 0.191 0.000 1.550 51 I CB 2.837 40.907 38.000 0.116 0.000 1.257 51 I HN 0.463 nan 8.210 nan 0.000 0.395 52 P HA 0.405 nan 4.420 nan 0.000 0.328 52 P C -0.869 176.288 177.300 -0.238 0.000 1.512 52 P CA 0.094 62.968 63.100 -0.376 0.000 1.268 52 P CB 2.304 33.460 31.700 -0.905 0.000 1.766 53 G N 1.954 110.695 108.800 -0.097 0.000 2.212 53 G HA2 -0.312 3.648 3.960 0.001 0.000 0.266 53 G HA3 -0.312 3.648 3.960 0.001 0.000 0.266 53 G C 0.904 175.770 174.900 -0.057 0.000 0.978 53 G CA 1.027 46.098 45.100 -0.049 0.000 0.632 53 G HN 0.631 nan 8.290 nan 0.000 0.537 54 S N -0.805 114.835 115.700 -0.100 0.000 2.511 54 S HA 0.445 4.916 4.470 0.001 0.000 0.214 54 S C 2.200 176.777 174.600 -0.037 0.000 0.997 54 S CA 1.358 59.506 58.200 -0.087 0.000 0.908 54 S CB 0.533 63.633 63.200 -0.166 0.000 0.803 54 S HN 2.310 nan 8.310 nan 0.000 0.504 55 G N 1.604 110.395 108.800 -0.013 0.000 2.168 55 G HA2 -0.287 3.673 3.960 0.001 0.000 0.263 55 G HA3 -0.287 3.673 3.960 0.001 0.000 0.263 55 G C 0.055 174.993 174.900 0.064 0.000 0.977 55 G CA 0.220 45.341 45.100 0.035 0.000 0.659 55 G HN 0.623 nan 8.290 nan 0.000 0.533 56 R N 0.657 121.171 120.500 0.024 0.000 2.407 56 R HA 0.646 4.986 4.340 0.001 0.000 0.303 56 R C 0.156 176.580 176.300 0.206 0.000 0.981 56 R CA 0.294 56.457 56.100 0.106 0.000 0.905 56 R CB 1.420 31.759 30.300 0.064 0.000 1.099 56 R HN 0.383 nan 8.270 nan 0.000 0.459 57 T N -0.869 113.887 114.554 0.336 0.000 2.900 57 T HA 0.456 4.806 4.350 0.001 0.000 0.303 57 T C -0.783 174.137 174.700 0.367 0.000 1.142 57 T CA -1.163 61.166 62.100 0.381 0.000 1.007 57 T CB 1.784 70.829 68.868 0.295 0.000 1.156 57 T HN 0.372 nan 8.240 nan 0.000 0.490 58 N N 1.073 119.948 118.700 0.291 0.000 2.346 58 N HA 0.398 5.139 4.740 0.001 0.000 0.289 58 N C -1.748 173.872 175.510 0.183 0.000 1.027 58 N CA -0.434 52.790 53.050 0.290 0.000 0.864 58 N CB 1.910 40.581 38.487 0.308 0.000 1.370 58 N HN 0.609 nan 8.380 nan 0.000 0.481 59 Y N 0.274 120.730 120.300 0.261 0.000 2.387 59 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 59 Y C 1.028 177.067 175.900 0.233 0.000 1.067 59 Y CA -0.912 57.279 58.100 0.152 0.000 1.114 59 Y CB 1.439 39.934 38.460 0.058 0.000 1.208 59 Y HN 0.284 nan 8.280 nan 0.000 0.458 60 R N 2.471 123.180 120.500 0.349 0.000 2.538 60 R HA -0.066 4.274 4.340 0.001 0.000 0.282 60 R C 1.315 177.851 176.300 0.393 0.000 1.009 60 R CA 0.227 56.616 56.100 0.481 0.000 1.063 60 R CB 0.491 31.119 30.300 0.546 0.000 0.945 60 R HN 1.007 nan 8.270 nan 0.000 0.414 61 E N 3.865 124.238 120.200 0.289 0.000 2.070 61 E HA -0.297 4.054 4.350 0.001 0.000 0.197 61 E C 1.113 177.778 176.600 0.109 0.000 1.004 61 E CA 2.260 58.764 56.400 0.175 0.000 0.805 61 E CB 0.079 29.854 29.700 0.124 0.000 0.744 61 E HN 0.748 nan 8.360 nan 0.000 0.451 62 K N -0.829 119.621 120.400 0.083 0.000 2.515 62 K HA -0.102 4.218 4.320 0.001 0.000 0.196 62 K C 1.269 177.725 176.600 -0.241 0.000 1.038 62 K CA 1.025 57.257 56.287 -0.093 0.000 0.967 62 K CB -0.107 32.294 32.500 -0.166 0.000 0.780 62 K HN 0.122 nan 8.250 nan 0.000 0.483 63 F N 1.908 121.878 119.950 0.034 0.000 2.749 63 F HA 0.207 4.735 4.527 0.000 0.000 0.300 63 F C 0.173 175.891 175.800 -0.137 0.000 1.103 63 F CA -0.322 57.672 58.000 -0.010 0.000 1.342 63 F CB 0.330 39.363 39.000 0.056 0.000 1.098 63 F HN -0.218 nan 8.300 nan 0.000 0.586 64 K N 0.624 121.006 120.400 -0.030 0.000 2.412 64 K HA 0.354 4.674 4.320 0.001 0.000 0.284 64 K C 1.073 177.556 176.600 -0.195 0.000 1.046 64 K CA 0.796 56.932 56.287 -0.252 0.000 0.999 64 K CB 0.199 32.592 32.500 -0.179 0.000 0.941 64 K HN 0.324 nan 8.250 nan 0.000 0.474 65 G N 2.636 111.289 108.800 -0.245 0.000 2.213 65 G HA2 -0.277 3.683 3.960 0.001 0.000 0.226 65 G HA3 -0.277 3.683 3.960 0.001 0.000 0.226 65 G C 0.867 175.688 174.900 -0.132 0.000 0.992 65 G CA 0.536 45.537 45.100 -0.165 0.000 0.632 65 G HN 0.576 nan 8.290 nan 0.000 0.511 66 K N 0.397 120.729 120.400 -0.113 0.000 2.362 66 K HA 0.745 5.065 4.320 0.001 0.000 0.203 66 K C 1.133 177.714 176.600 -0.032 0.000 1.198 66 K CA 1.474 57.733 56.287 -0.045 0.000 0.908 66 K CB 0.235 32.735 32.500 -0.001 0.000 1.236 66 K HN 0.979 nan 8.250 nan 0.000 0.487 67 A N 0.456 123.262 122.820 -0.024 0.000 2.312 67 A HA 0.662 4.982 4.320 0.001 0.000 0.326 67 A C -1.012 176.394 177.584 -0.297 0.000 1.172 67 A CA -0.447 51.507 52.037 -0.139 0.000 0.821 67 A CB 1.167 20.093 19.000 -0.123 0.000 1.166 67 A HN 0.223 nan 8.150 nan 0.000 0.493 68 T N 2.304 116.682 114.554 -0.293 0.000 2.879 68 T HA 0.572 4.922 4.350 0.001 0.000 0.290 68 T C -1.153 173.464 174.700 -0.139 0.000 0.993 68 T CA -0.071 61.895 62.100 -0.223 0.000 0.975 68 T CB 0.374 69.168 68.868 -0.124 0.000 0.981 68 T HN 0.331 nan 8.240 nan 0.000 0.439 69 F N 2.571 122.612 119.950 0.151 0.000 2.421 69 F HA 0.683 5.210 4.527 0.000 0.000 0.337 69 F C 1.147 177.023 175.800 0.128 0.000 1.105 69 F CA -1.042 56.983 58.000 0.042 0.000 1.049 69 F CB 1.391 40.397 39.000 0.010 0.000 1.139 69 F HN 0.551 nan 8.300 nan 0.000 0.479 70 T N -0.517 114.263 114.554 0.378 0.000 2.901 70 T HA 0.955 5.305 4.350 0.001 0.000 0.293 70 T C -1.041 173.901 174.700 0.403 0.000 1.084 70 T CA -1.029 61.269 62.100 0.330 0.000 1.008 70 T CB 2.074 71.093 68.868 0.252 0.000 1.170 70 T HN 0.944 nan 8.240 nan 0.000 0.509 71 A N 0.954 123.978 122.820 0.341 0.000 2.517 71 A HA 0.663 4.983 4.320 0.001 0.000 0.297 71 A C -1.740 176.051 177.584 0.344 0.000 1.050 71 A CA -0.713 51.547 52.037 0.371 0.000 0.694 71 A CB 1.808 20.952 19.000 0.240 0.000 1.277 71 A HN 0.848 nan 8.150 nan 0.000 0.400 72 D N 2.309 122.943 120.400 0.391 0.000 2.453 72 D HA 0.351 4.991 4.640 0.001 0.000 0.238 72 D C 1.263 177.715 176.300 0.254 0.000 1.088 72 D CA 0.405 54.568 54.000 0.272 0.000 0.854 72 D CB 1.522 42.480 40.800 0.263 0.000 1.076 72 D HN 0.537 nan 8.370 nan 0.000 0.533 73 T N 0.004 114.700 114.554 0.236 0.000 3.072 73 T HA -0.092 4.259 4.350 0.001 0.000 0.266 73 T C 1.647 176.393 174.700 0.077 0.000 1.127 73 T CA 0.874 63.117 62.100 0.239 0.000 1.107 73 T CB 0.168 69.134 68.868 0.164 0.000 0.910 73 T HN 0.181 nan 8.240 nan 0.000 0.513 74 S N 1.821 117.548 115.700 0.045 0.000 2.414 74 S HA -0.029 4.441 4.470 0.001 0.000 0.227 74 S C 2.087 176.657 174.600 -0.049 0.000 1.022 74 S CA 1.059 59.258 58.200 -0.002 0.000 0.958 74 S CB -0.412 62.795 63.200 0.011 0.000 0.797 74 S HN 0.752 nan 8.310 nan 0.000 0.493 75 S N 0.509 116.171 115.700 -0.064 0.000 2.539 75 S HA 0.275 4.746 4.470 0.001 0.000 0.221 75 S C 0.298 174.725 174.600 -0.288 0.000 0.987 75 S CA -0.168 57.961 58.200 -0.118 0.000 0.929 75 S CB -0.271 62.905 63.200 -0.039 0.000 0.832 75 S HN 0.474 nan 8.310 nan 0.000 0.492 76 N N 1.612 120.041 118.700 -0.452 0.000 2.714 76 N HA -0.116 4.624 4.740 0.001 0.000 0.252 76 N C -1.048 173.730 175.510 -1.221 0.000 1.014 76 N CA 1.403 53.760 53.050 -1.155 0.000 0.735 76 N CB -1.904 36.072 38.487 -0.852 0.000 0.924 76 N HN 0.570 nan 8.380 nan 0.000 0.540 77 T N -0.388 113.729 114.554 -0.728 0.000 2.861 77 T HA 0.752 5.102 4.350 0.001 0.000 0.287 77 T C 0.105 174.651 174.700 -0.257 0.000 1.003 77 T CA -0.349 61.456 62.100 -0.493 0.000 0.977 77 T CB 2.257 70.876 68.868 -0.415 0.000 0.996 77 T HN 0.341 nan 8.240 nan 0.000 0.448 78 A N 2.694 125.427 122.820 -0.145 0.000 2.325 78 A HA 0.875 5.196 4.320 0.001 0.000 0.333 78 A C -1.595 175.939 177.584 -0.083 0.000 1.155 78 A CA -0.646 51.470 52.037 0.132 0.000 0.814 78 A CB 0.712 19.935 19.000 0.371 0.000 1.206 78 A HN 0.815 nan 8.150 nan 0.000 0.482 79 Y N -0.017 120.513 120.300 0.383 0.000 2.477 79 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 79 Y C -0.084 175.778 175.900 -0.062 0.000 0.981 79 Y CA -0.575 57.639 58.100 0.190 0.000 1.033 79 Y CB 2.379 40.895 38.460 0.094 0.000 1.245 79 Y HN 0.716 nan 8.280 nan 0.000 0.455 80 M N 3.145 122.544 119.600 -0.335 0.000 2.253 80 M HA 0.461 4.941 4.480 0.001 0.000 0.314 80 M C -1.322 174.797 176.300 -0.301 0.000 1.019 80 M CA -0.643 54.321 55.300 -0.560 0.000 0.932 80 M CB 1.684 33.425 32.600 -1.432 0.000 1.606 80 M HN 0.855 nan 8.290 nan 0.000 0.430 81 Q N 3.626 123.310 119.800 -0.193 0.000 2.193 81 Q HA 0.854 5.195 4.340 0.001 0.000 0.246 81 Q C -1.899 173.994 176.000 -0.178 0.000 0.959 81 Q CA -0.404 55.307 55.803 -0.154 0.000 0.904 81 Q CB 1.705 30.380 28.738 -0.105 0.000 1.238 81 Q HN 0.838 nan 8.270 nan 0.000 0.469 82 L N 1.321 122.537 121.223 -0.011 0.000 2.592 82 L HA 0.496 4.837 4.340 0.001 0.000 0.258 82 L C -0.955 175.918 176.870 0.005 0.000 0.926 82 L CA -0.609 54.233 54.840 0.004 0.000 0.885 82 L CB 2.401 44.466 42.059 0.010 0.000 1.380 82 L HN 0.919 nan 8.230 nan 0.000 0.415 83 T N -3.023 111.541 114.554 0.016 0.000 2.831 83 T HA 0.300 4.651 4.350 0.001 0.000 0.287 83 T C 1.034 175.747 174.700 0.021 0.000 1.070 83 T CA 0.069 62.173 62.100 0.008 0.000 1.010 83 T CB 1.631 70.498 68.868 -0.002 0.000 1.264 83 T HN 0.605 nan 8.240 nan 0.000 0.532 84 S N -0.187 115.517 115.700 0.006 0.000 2.420 84 S HA -0.171 4.300 4.470 0.001 0.000 0.237 84 S C 1.380 175.995 174.600 0.026 0.000 1.023 84 S CA 1.399 59.605 58.200 0.010 0.000 0.991 84 S CB -0.911 62.283 63.200 -0.010 0.000 0.792 84 S HN 0.785 nan 8.310 nan 0.000 0.488 85 E N 0.884 121.097 120.200 0.021 0.000 2.418 85 E HA -0.064 4.287 4.350 0.001 0.000 0.197 85 E C 0.719 177.355 176.600 0.060 0.000 1.026 85 E CA 0.818 57.228 56.400 0.017 0.000 0.862 85 E CB -0.091 29.607 29.700 -0.005 0.000 0.799 85 E HN 0.641 nan 8.360 nan 0.000 0.518 86 D N 0.212 120.674 120.400 0.103 0.000 2.360 86 D HA 0.029 4.669 4.640 0.001 0.000 0.210 86 D C 0.016 176.468 176.300 0.254 0.000 1.047 86 D CA 0.212 54.339 54.000 0.211 0.000 0.854 86 D CB 0.382 41.288 40.800 0.177 0.000 0.936 86 D HN -0.129 nan 8.370 nan 0.000 0.514 87 S N 0.977 116.769 115.700 0.154 0.000 2.509 87 S HA 0.437 4.907 4.470 0.001 0.000 0.287 87 S C 0.296 174.958 174.600 0.103 0.000 1.248 87 S CA -0.214 58.076 58.200 0.150 0.000 1.089 87 S CB 0.691 63.955 63.200 0.108 0.000 0.900 87 S HN 0.346 nan 8.310 nan 0.000 0.496 88 A N 3.335 126.208 122.820 0.088 0.000 2.515 88 A HA 0.623 4.944 4.320 0.001 0.000 0.292 88 A C -1.275 176.213 177.584 -0.159 0.000 1.065 88 A CA -0.727 51.242 52.037 -0.113 0.000 0.641 88 A CB 0.662 19.432 19.000 -0.383 0.000 1.306 88 A HN 0.490 nan 8.150 nan 0.000 0.441 89 V N 0.904 120.667 119.914 -0.252 0.000 2.439 89 V HA 0.484 4.604 4.120 0.001 0.000 0.282 89 V C -1.169 174.615 176.094 -0.516 0.000 1.039 89 V CA -0.042 62.094 62.300 -0.274 0.000 0.913 89 V CB 0.769 32.437 31.823 -0.257 0.000 0.983 89 V HN 0.660 nan 8.190 nan 0.000 0.460 90 Y N 3.955 124.163 120.300 -0.152 0.000 2.352 90 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 90 Y C -0.419 175.421 175.900 -0.100 0.000 0.992 90 Y CA -0.557 57.536 58.100 -0.012 0.000 1.100 90 Y CB 1.464 40.002 38.460 0.130 0.000 1.192 90 Y HN 0.518 nan 8.280 nan 0.000 0.458 91 Y N 1.778 122.286 120.300 0.346 0.000 2.409 91 Y HA 0.516 5.066 4.550 0.000 0.000 0.339 91 Y C 0.281 176.177 175.900 -0.007 0.000 1.033 91 Y CA -1.443 56.793 58.100 0.227 0.000 1.094 91 Y CB 1.221 39.883 38.460 0.337 0.000 1.210 91 Y HN 0.727 nan 8.280 nan 0.000 0.456 92 c N 0.519 119.046 118.600 -0.123 0.000 2.364 92 c HA 0.961 5.531 4.570 0.001 0.000 0.356 92 c C 0.278 174.093 174.090 -0.458 0.000 1.201 92 c CA -0.429 55.486 56.329 -0.689 0.000 2.227 92 c CB 0.601 42.416 42.510 -1.159 0.000 2.387 92 c HN 0.979 nan 8.230 nan 0.000 0.546 93 T N 0.190 114.376 114.554 -0.615 0.000 2.883 93 T HA 0.531 4.881 4.350 0.001 0.000 0.301 93 T C -0.776 173.693 174.700 -0.386 0.000 1.158 93 T CA -0.699 61.035 62.100 -0.610 0.000 1.007 93 T CB 1.291 69.417 68.868 -1.235 0.000 1.186 93 T HN 0.938 nan 8.240 nan 0.000 0.499 94 R N 0.257 120.601 120.500 -0.260 0.000 2.539 94 R HA 0.614 4.955 4.340 0.001 0.000 0.275 94 R C 0.317 176.572 176.300 -0.075 0.000 1.077 94 R CA -0.165 55.848 56.100 -0.145 0.000 1.097 94 R CB 1.094 31.250 30.300 -0.239 0.000 1.018 94 R HN 0.920 nan 8.270 nan 0.000 0.483 95 G N 0.474 109.345 108.800 0.119 0.000 2.612 95 G HA2 0.453 4.413 3.960 0.001 0.000 0.298 95 G HA3 0.453 4.413 3.960 0.001 0.000 0.298 95 G C -1.255 173.915 174.900 0.450 0.000 1.336 95 G CA -0.102 45.100 45.100 0.170 0.000 0.953 95 G HN 0.723 nan 8.290 nan 0.000 0.482 96 Y N 0.031 120.424 120.300 0.156 0.000 2.723 96 Y HA 0.055 4.606 4.550 0.000 0.000 0.298 96 Y C 1.177 177.111 175.900 0.057 0.000 0.898 96 Y CA 0.999 59.207 58.100 0.180 0.000 1.076 96 Y CB -0.125 38.492 38.460 0.261 0.000 1.360 96 Y HN 0.976 nan 8.280 nan 0.000 0.523 97 S N 1.125 116.899 115.700 0.124 0.000 3.025 97 S HA 0.666 5.136 4.470 0.001 0.000 0.251 97 S C -0.407 174.205 174.600 0.020 0.000 0.954 97 S CA 0.337 58.526 58.200 -0.019 0.000 1.092 97 S CB 0.233 63.460 63.200 0.045 0.000 1.079 97 S HN 1.226 nan 8.310 nan 0.000 0.543 98 S N 0.119 115.830 115.700 0.018 0.000 2.740 98 S HA 0.174 4.645 4.470 0.001 0.000 0.276 98 S C -1.077 173.530 174.600 0.011 0.000 0.811 98 S CA -1.060 57.144 58.200 0.007 0.000 1.076 98 S CB -0.622 62.588 63.200 0.016 0.000 1.350 98 S HN 0.282 nan 8.310 nan 0.000 0.471 99 M N 2.798 122.401 119.600 0.006 0.000 2.974 99 M HA 0.222 4.702 4.480 0.001 0.000 0.301 99 M C 0.700 177.020 176.300 0.033 0.000 1.409 99 M CA -0.366 54.891 55.300 -0.071 0.000 1.515 99 M CB -0.233 32.265 32.600 -0.169 0.000 1.163 99 M HN 0.785 nan 8.290 nan 0.000 0.520 100 D N 0.982 121.360 120.400 -0.036 0.000 2.249 100 D HA -0.105 4.535 4.640 0.001 0.000 0.205 100 D C -0.295 175.802 176.300 -0.339 0.000 0.962 100 D CA 1.193 55.106 54.000 -0.145 0.000 0.860 100 D CB 0.095 40.798 40.800 -0.162 0.000 0.955 100 D HN 0.351 nan 8.370 nan 0.000 0.505 101 Y N -1.362 118.936 120.300 -0.004 0.000 2.421 101 Y HA 0.428 4.978 4.550 0.000 0.000 0.339 101 Y C -0.978 174.955 175.900 0.054 0.000 0.996 101 Y CA -1.243 56.892 58.100 0.059 0.000 1.046 101 Y CB 1.492 39.908 38.460 -0.073 0.000 1.226 101 Y HN -0.231 nan 8.280 nan 0.000 0.445 102 W N 1.484 122.808 121.300 0.040 0.000 2.666 102 W HA 0.683 5.343 4.660 0.001 0.000 0.334 102 W C 0.501 177.049 176.519 0.048 0.000 1.051 102 W CA -1.220 56.119 57.345 -0.011 0.000 1.224 102 W CB 1.415 30.798 29.460 -0.128 0.000 1.405 102 W HN 0.703 nan 8.180 nan 0.000 0.513 103 G N 1.729 110.678 108.800 0.248 0.000 2.716 103 G HA2 0.107 4.067 3.960 0.001 0.000 0.251 103 G HA3 0.107 4.067 3.960 0.001 0.000 0.251 103 G C 0.763 175.871 174.900 0.347 0.000 1.224 103 G CA -0.314 44.923 45.100 0.228 0.000 0.891 103 G HN 0.557 nan 8.290 nan 0.000 0.561 104 Q N -0.084 119.869 119.800 0.254 0.000 2.451 104 Q HA 0.230 4.570 4.340 0.001 0.000 0.206 104 Q C 0.842 177.023 176.000 0.301 0.000 0.947 104 Q CA 0.952 56.909 55.803 0.257 0.000 0.937 104 Q CB -0.331 28.497 28.738 0.151 0.000 1.025 104 Q HN 1.875 nan 8.270 nan 0.000 0.511 105 G N 0.268 109.219 108.800 0.252 0.000 2.719 105 G HA2 -0.134 3.826 3.960 0.001 0.000 0.686 105 G HA3 -0.134 3.826 3.960 0.001 0.000 0.686 105 G C -0.936 173.963 174.900 -0.002 0.000 1.201 105 G CA -0.256 44.791 45.100 -0.088 0.000 0.768 105 G HN 0.199 nan 8.290 nan 0.000 0.629 106 T N 1.104 115.662 114.554 0.007 0.000 2.840 106 T HA 0.603 4.954 4.350 0.001 0.000 0.287 106 T C 0.348 175.118 174.700 0.117 0.000 0.991 106 T CA 0.269 62.426 62.100 0.096 0.000 0.964 106 T CB 1.580 70.547 68.868 0.165 0.000 0.954 106 T HN 1.267 nan 8.240 nan 0.000 0.438 107 S N 3.012 118.766 115.700 0.091 0.000 2.505 107 S HA 0.459 4.930 4.470 0.001 0.000 0.276 107 S C -0.145 174.554 174.600 0.165 0.000 1.274 107 S CA -0.482 57.785 58.200 0.112 0.000 1.053 107 S CB 0.028 63.276 63.200 0.081 0.000 0.919 107 S HN 0.484 nan 8.310 nan 0.000 0.490 108 V N 5.524 125.579 119.914 0.235 0.000 2.448 108 V HA 0.493 4.613 4.120 0.001 0.000 0.295 108 V C 0.020 176.241 176.094 0.211 0.000 1.025 108 V CA -0.627 61.805 62.300 0.221 0.000 0.859 108 V CB 1.961 33.940 31.823 0.261 0.000 0.988 108 V HN 0.937 nan 8.190 nan 0.000 0.431 109 T N 4.166 118.837 114.554 0.195 0.000 2.812 109 T HA 0.551 4.902 4.350 0.001 0.000 0.282 109 T C -0.501 174.319 174.700 0.200 0.000 0.990 109 T CA -0.396 61.836 62.100 0.220 0.000 0.960 109 T CB 1.694 70.744 68.868 0.303 0.000 0.948 109 T HN 0.328 nan 8.240 nan 0.000 0.438 110 V N 3.118 123.115 119.914 0.140 0.000 2.347 110 V HA 0.791 4.911 4.120 0.001 0.000 0.280 110 V C 0.043 176.145 176.094 0.014 0.000 1.021 110 V CA -0.399 61.949 62.300 0.080 0.000 0.847 110 V CB 1.259 33.115 31.823 0.055 0.000 0.990 110 V HN 0.925 nan 8.190 nan 0.000 0.444 111 S N 3.264 118.942 115.700 -0.036 0.000 2.537 111 S HA 0.669 5.139 4.470 0.001 0.000 0.271 111 S C 0.386 174.855 174.600 -0.218 0.000 1.148 111 S CA 0.251 58.320 58.200 -0.217 0.000 0.868 111 S CB 2.022 64.894 63.200 -0.547 0.000 1.115 111 S HN 0.969 nan 8.310 nan 0.000 0.461 112 A N 2.022 124.704 122.820 -0.229 0.000 2.275 112 A HA 0.691 5.011 4.320 0.001 0.000 0.212 112 A C 1.000 178.450 177.584 -0.222 0.000 1.201 112 A CA 0.580 52.513 52.037 -0.172 0.000 0.843 112 A CB -0.648 18.283 19.000 -0.115 0.000 0.873 112 A HN 1.275 nan 8.150 nan 0.000 0.492 113 A N 1.000 123.565 122.820 -0.426 0.000 2.371 113 A HA 0.497 4.818 4.320 0.001 0.000 0.257 113 A C 0.504 177.963 177.584 -0.209 0.000 1.089 113 A CA -0.423 51.380 52.037 -0.390 0.000 0.794 113 A CB 0.149 18.763 19.000 -0.644 0.000 1.029 113 A HN 0.593 nan 8.150 nan 0.000 0.488 114 K N 0.759 121.143 120.400 -0.027 0.000 2.098 114 K HA 0.448 4.768 4.320 0.001 0.000 0.244 114 K C -0.427 176.326 176.600 0.255 0.000 1.014 114 K CA -0.465 55.885 56.287 0.106 0.000 0.917 114 K CB 0.078 32.624 32.500 0.076 0.000 1.072 114 K HN 0.402 nan 8.250 nan 0.000 0.477 115 T N 2.018 116.746 114.554 0.290 0.000 2.822 115 T HA 0.028 4.379 4.350 0.001 0.000 0.288 115 T C -0.580 174.282 174.700 0.271 0.000 0.991 115 T CA 0.315 62.608 62.100 0.320 0.000 1.176 115 T CB -0.177 68.810 68.868 0.199 0.000 0.951 115 T HN 0.527 nan 8.240 nan 0.000 0.526 116 T N 6.967 121.724 114.554 0.338 0.000 2.937 116 T HA 0.427 4.777 4.350 0.001 0.000 0.297 116 T C -2.571 172.260 174.700 0.218 0.000 0.991 116 T CA -1.219 61.020 62.100 0.232 0.000 0.990 116 T CB 1.956 70.937 68.868 0.188 0.000 0.991 116 T HN 0.284 nan 8.240 nan 0.000 0.440 117 P HA 0.328 nan 4.420 nan 0.000 0.274 117 P C -2.714 174.575 177.300 -0.019 0.000 1.237 117 P CA -1.741 61.410 63.100 0.086 0.000 0.793 117 P CB -0.220 31.542 31.700 0.104 0.000 0.977 118 P HA 0.107 nan 4.420 nan 0.000 0.274 118 P C -0.433 176.793 177.300 -0.123 0.000 1.231 118 P CA -0.059 62.998 63.100 -0.073 0.000 0.790 118 P CB 0.452 32.032 31.700 -0.202 0.000 0.951 119 S N 0.625 116.223 115.700 -0.171 0.000 2.523 119 S HA 0.291 4.761 4.470 0.001 0.000 0.275 119 S C 0.106 174.336 174.600 -0.617 0.000 1.281 119 S CA -0.518 57.447 58.200 -0.393 0.000 1.050 119 S CB 0.331 63.254 63.200 -0.462 0.000 0.937 119 S HN 0.201 nan 8.310 nan 0.000 0.492 120 V N 4.934 124.522 119.914 -0.543 0.000 2.357 120 V HA 0.381 4.502 4.120 0.001 0.000 0.284 120 V C -1.318 174.597 176.094 -0.298 0.000 1.018 120 V CA -0.664 61.406 62.300 -0.383 0.000 0.841 120 V CB 0.375 32.074 31.823 -0.206 0.000 0.991 120 V HN 0.747 nan 8.190 nan 0.000 0.437 121 Y N 6.257 126.571 120.300 0.024 0.000 2.364 121 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 121 Y C -2.146 173.782 175.900 0.047 0.000 0.975 121 Y CA -3.484 54.637 58.100 0.035 0.000 1.089 121 Y CB 1.770 40.254 38.460 0.040 0.000 1.192 121 Y HN 0.422 nan 8.280 nan 0.000 0.454 122 P HA 0.236 nan 4.420 nan 0.000 0.275 122 P C -0.929 176.464 177.300 0.155 0.000 1.227 122 P CA -0.090 63.111 63.100 0.167 0.000 0.781 122 P CB 1.359 33.151 31.700 0.153 0.000 0.906 123 L N 2.315 123.622 121.223 0.141 0.000 2.345 123 L HA 0.722 5.062 4.340 0.001 0.000 0.274 123 L C 0.103 176.994 176.870 0.036 0.000 0.999 123 L CA -0.520 54.375 54.840 0.091 0.000 0.849 123 L CB 1.489 43.602 42.059 0.091 0.000 1.220 123 L HN 0.415 nan 8.230 nan 0.000 0.422 124 A N 4.735 127.578 122.820 0.038 0.000 2.539 124 A HA 0.963 5.283 4.320 0.001 0.000 0.296 124 A C -2.739 174.885 177.584 0.067 0.000 1.073 124 A CA -1.268 50.767 52.037 -0.004 0.000 0.700 124 A CB 1.758 20.828 19.000 0.117 0.000 1.296 124 A HN 0.390 nan 8.150 nan 0.000 0.405 125 P HA 0.534 nan 4.420 nan 0.000 0.272 125 P C 0.343 177.739 177.300 0.160 0.000 1.240 125 P CA 0.563 63.733 63.100 0.117 0.000 0.791 125 P CB 1.376 33.154 31.700 0.130 0.000 0.978 126 G N -1.370 107.494 108.800 0.106 0.000 2.619 126 G HA2 0.248 4.208 3.960 0.001 0.000 0.146 126 G HA3 0.248 4.208 3.960 0.001 0.000 0.146 126 G C -0.645 174.290 174.900 0.058 0.000 1.192 126 G CA 0.215 45.367 45.100 0.087 0.000 1.063 126 G HN 0.454 nan 8.290 nan 0.000 0.538 127 C N 0.342 119.668 119.300 0.043 0.000 4.297 127 C HA 0.011 4.471 4.460 0.001 0.000 0.290 127 C C 2.143 177.150 174.990 0.028 0.000 1.444 127 C CA 1.366 60.402 59.018 0.031 0.000 1.982 127 C CB -1.885 25.871 27.740 0.026 0.000 1.276 127 C HN 2.923 nan 8.230 nan 0.000 0.797 128 G N -0.189 108.629 108.800 0.031 0.000 2.155 128 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 128 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 128 G C -0.279 174.638 174.900 0.028 0.000 0.983 128 G CA 0.592 45.708 45.100 0.026 0.000 0.676 128 G HN 0.722 nan 8.290 nan 0.000 0.528 129 D N 0.568 120.990 120.400 0.036 0.000 2.362 129 D HA 0.426 5.067 4.640 0.001 0.000 0.242 129 D C 0.649 176.974 176.300 0.041 0.000 1.132 129 D CA 0.542 54.564 54.000 0.036 0.000 0.907 129 D CB 0.754 41.576 40.800 0.038 0.000 1.195 129 D HN 0.077 nan 8.370 nan 0.000 0.429 130 T N 1.003 115.579 114.554 0.035 0.000 2.743 130 T HA 0.163 4.513 4.350 0.001 0.000 0.293 130 T C 0.532 175.261 174.700 0.047 0.000 0.945 130 T CA -0.360 61.762 62.100 0.038 0.000 1.030 130 T CB 0.971 69.856 68.868 0.027 0.000 0.912 130 T HN 0.161 nan 8.240 nan 0.000 0.483 131 T N 3.081 117.674 114.554 0.064 0.000 2.946 131 T HA 0.368 4.718 4.350 0.001 0.000 0.311 131 T C 1.117 175.851 174.700 0.056 0.000 1.063 131 T CA 0.116 62.264 62.100 0.079 0.000 1.139 131 T CB 0.195 69.138 68.868 0.125 0.000 0.994 131 T HN 0.723 nan 8.240 nan 0.000 0.547 132 G N 1.423 110.252 108.800 0.049 0.000 2.504 132 G HA2 0.281 4.241 3.960 0.001 0.000 0.257 132 G HA3 0.281 4.241 3.960 0.001 0.000 0.257 132 G C 1.369 176.292 174.900 0.039 0.000 1.451 132 G CA 0.123 45.244 45.100 0.035 0.000 1.059 132 G HN 0.796 nan 8.290 nan 0.000 0.550 133 S N -1.290 114.427 115.700 0.029 0.000 2.436 133 S HA 0.069 4.540 4.470 0.001 0.000 0.228 133 S C 1.184 175.802 174.600 0.030 0.000 1.014 133 S CA 0.852 59.069 58.200 0.028 0.000 0.950 133 S CB -0.345 62.866 63.200 0.019 0.000 0.784 133 S HN 0.959 nan 8.310 nan 0.000 0.504 134 S N 0.488 116.201 115.700 0.022 0.000 2.503 134 S HA 0.751 5.221 4.470 0.001 0.000 0.301 134 S C -0.858 173.748 174.600 0.010 0.000 1.087 134 S CA -0.761 57.446 58.200 0.011 0.000 1.042 134 S CB 1.819 65.013 63.200 -0.009 0.000 1.043 134 S HN 0.399 nan 8.310 nan 0.000 0.489 135 V N 2.085 121.997 119.914 -0.004 0.000 2.555 135 V HA 0.665 4.785 4.120 0.001 0.000 0.302 135 V C -0.626 175.387 176.094 -0.136 0.000 1.038 135 V CA -0.176 62.102 62.300 -0.036 0.000 0.887 135 V CB 1.993 33.832 31.823 0.027 0.000 0.991 135 V HN 1.098 nan 8.190 nan 0.000 0.434 136 T N 8.406 122.878 114.554 -0.138 0.000 2.767 136 T HA 0.621 4.972 4.350 0.001 0.000 0.284 136 T C -0.324 174.230 174.700 -0.245 0.000 0.973 136 T CA -0.087 61.908 62.100 -0.174 0.000 0.996 136 T CB 0.686 69.502 68.868 -0.086 0.000 0.927 136 T HN 0.547 nan 8.240 nan 0.000 0.456 137 L N 1.929 122.946 121.223 -0.345 0.000 2.303 137 L HA 0.962 5.302 4.340 0.001 0.000 0.266 137 L C 0.627 177.378 176.870 -0.200 0.000 1.011 137 L CA -1.003 53.633 54.840 -0.339 0.000 0.818 137 L CB 2.076 43.826 42.059 -0.515 0.000 1.326 137 L HN 0.775 nan 8.230 nan 0.000 0.435 138 G N -0.630 108.205 108.800 0.059 0.000 2.660 138 G HA2 0.581 4.542 3.960 0.001 0.000 0.290 138 G HA3 0.581 4.542 3.960 0.001 0.000 0.290 138 G C -2.152 173.014 174.900 0.443 0.000 1.432 138 G CA -0.337 44.932 45.100 0.281 0.000 0.807 138 G HN 0.584 nan 8.290 nan 0.000 0.485 139 c N 0.019 118.882 118.600 0.437 0.000 2.482 139 c HA 0.670 5.241 4.570 0.001 0.000 0.317 139 c C -0.374 173.825 174.090 0.181 0.000 1.197 139 c CA -0.621 55.837 56.329 0.215 0.000 1.432 139 c CB 0.789 43.305 42.510 0.009 0.000 2.062 139 c HN 0.775 nan 8.230 nan 0.000 0.471 140 L N 4.495 125.813 121.223 0.159 0.000 2.275 140 L HA 0.707 5.047 4.340 0.001 0.000 0.288 140 L C -0.586 176.327 176.870 0.072 0.000 1.046 140 L CA 0.243 55.177 54.840 0.157 0.000 0.805 140 L CB 1.147 43.343 42.059 0.228 0.000 1.193 140 L HN 0.518 nan 8.230 nan 0.000 0.426 141 V N 5.950 125.909 119.914 0.074 0.000 2.284 141 V HA 0.453 4.573 4.120 0.001 0.000 0.274 141 V C -0.107 176.081 176.094 0.157 0.000 1.023 141 V CA -0.652 61.657 62.300 0.016 0.000 0.808 141 V CB 0.809 32.614 31.823 -0.030 0.000 1.035 141 V HN 0.772 nan 8.190 nan 0.000 0.445 142 K N 2.905 123.354 120.400 0.082 0.000 2.316 142 K HA 0.661 4.981 4.320 0.001 0.000 0.251 142 K C 0.701 177.382 176.600 0.134 0.000 0.934 142 K CA 0.129 56.502 56.287 0.143 0.000 0.802 142 K CB 1.817 34.412 32.500 0.158 0.000 1.171 142 K HN 0.839 nan 8.250 nan 0.000 0.426 143 G N 2.931 111.794 108.800 0.105 0.000 2.225 143 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 143 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 143 G C -0.685 174.275 174.900 0.099 0.000 1.060 143 G CA 0.872 46.007 45.100 0.059 0.000 0.833 143 G HN 0.650 nan 8.290 nan 0.000 0.498 144 Y N -2.004 118.335 120.300 0.065 0.000 2.534 144 Y HA 0.886 5.437 4.550 0.001 0.000 0.329 144 Y C -0.380 175.699 175.900 0.298 0.000 1.154 144 Y CA -3.007 55.106 58.100 0.021 0.000 1.192 144 Y CB 1.388 39.677 38.460 -0.285 0.000 1.275 144 Y HN 0.408 nan 8.280 nan 0.000 0.491 145 F N 2.797 122.899 119.950 0.254 0.000 2.654 145 F HA 0.569 5.097 4.527 0.001 0.000 0.314 145 F C -2.908 173.164 175.800 0.454 0.000 1.116 145 F CA -2.218 55.986 58.000 0.340 0.000 1.017 145 F CB 2.149 41.257 39.000 0.179 0.000 1.285 145 F HN 0.453 nan 8.300 nan 0.000 0.448 146 P HA 0.204 nan 4.420 nan 0.000 0.317 146 P C -0.639 176.615 177.300 -0.076 0.000 1.307 146 P CA -0.180 62.491 63.100 -0.714 0.000 0.749 146 P CB 0.889 32.120 31.700 -0.782 0.000 1.377 147 E N -0.454 119.529 120.200 -0.361 0.000 2.428 147 E HA 0.163 4.514 4.350 0.001 0.000 0.257 147 E C -0.363 176.200 176.600 -0.062 0.000 1.197 147 E CA 0.569 56.733 56.400 -0.394 0.000 0.974 147 E CB -0.052 29.289 29.700 -0.600 0.000 0.976 147 E HN 0.366 nan 8.360 nan 0.000 0.463 148 S N -0.935 114.746 115.700 -0.032 0.000 3.373 148 S HA -0.106 4.365 4.470 0.001 0.000 0.728 148 S C -0.376 174.211 174.600 -0.021 0.000 0.612 148 S CA 0.237 58.420 58.200 -0.027 0.000 1.473 148 S CB -1.386 61.784 63.200 -0.050 0.000 0.990 148 S HN 0.494 nan 8.310 nan 0.000 0.936 149 V N 0.457 120.289 119.914 -0.136 0.000 3.019 149 V HA 1.025 5.145 4.120 0.001 0.000 0.317 149 V C 0.211 176.233 176.094 -0.121 0.000 1.094 149 V CA -0.764 61.418 62.300 -0.196 0.000 1.000 149 V CB 2.385 33.925 31.823 -0.472 0.000 1.060 149 V HN 0.740 nan 8.190 nan 0.000 0.443 150 T N 1.489 115.976 114.554 -0.111 0.000 2.848 150 T HA 0.652 5.002 4.350 0.001 0.000 0.285 150 T C -0.625 174.009 174.700 -0.111 0.000 0.995 150 T CA -0.418 61.632 62.100 -0.084 0.000 0.970 150 T CB 1.583 70.413 68.868 -0.064 0.000 0.976 150 T HN 0.719 nan 8.240 nan 0.000 0.441 151 V N 3.440 123.296 119.914 -0.097 0.000 2.398 151 V HA 0.540 4.660 4.120 0.001 0.000 0.286 151 V C 0.161 176.163 176.094 -0.154 0.000 1.026 151 V CA -0.614 61.583 62.300 -0.172 0.000 0.868 151 V CB 1.522 33.252 31.823 -0.156 0.000 0.982 151 V HN 1.003 nan 8.190 nan 0.000 0.443 152 T N 4.096 118.512 114.554 -0.230 0.000 2.792 152 T HA 0.451 4.801 4.350 0.001 0.000 0.280 152 T C -0.872 173.688 174.700 -0.235 0.000 0.990 152 T CA -0.288 61.734 62.100 -0.131 0.000 0.960 152 T CB 0.822 69.644 68.868 -0.076 0.000 0.939 152 T HN 0.571 nan 8.240 nan 0.000 0.439 153 W N 3.140 124.426 121.300 -0.022 0.000 2.390 153 W HA 0.294 4.954 4.660 -0.000 0.000 0.312 153 W C 0.481 176.993 176.519 -0.011 0.000 1.123 153 W CA -0.936 56.398 57.345 -0.018 0.000 1.202 153 W CB 0.089 29.532 29.460 -0.030 0.000 1.251 153 W HN 0.782 nan 8.180 nan 0.000 0.511 154 N N 1.963 120.783 118.700 0.201 0.000 3.044 154 N HA -0.329 4.412 4.740 0.001 0.000 0.308 154 N C 0.395 175.950 175.510 0.076 0.000 1.097 154 N CA 1.388 54.503 53.050 0.108 0.000 0.828 154 N CB -0.995 37.561 38.487 0.115 0.000 0.968 154 N HN 0.578 nan 8.380 nan 0.000 0.623 155 S N -0.779 114.946 115.700 0.041 0.000 2.298 155 S HA -0.214 4.257 4.470 0.001 0.000 0.240 155 S C 1.372 175.992 174.600 0.034 0.000 1.197 155 S CA 2.108 60.324 58.200 0.026 0.000 1.575 155 S CB -1.703 61.511 63.200 0.023 0.000 2.016 155 S HN 2.098 nan 8.310 nan 0.000 0.604 156 G N -0.247 108.589 108.800 0.060 0.000 2.273 156 G HA2 -0.088 3.872 3.960 0.001 0.000 0.162 156 G HA3 -0.088 3.872 3.960 0.001 0.000 0.162 156 G C 0.039 174.970 174.900 0.051 0.000 1.006 156 G CA 0.225 45.360 45.100 0.059 0.000 0.704 156 G HN 1.143 nan 8.290 nan 0.000 0.487 157 S N 1.996 117.727 115.700 0.052 0.000 3.227 157 S HA 0.359 4.829 4.470 0.001 0.000 0.249 157 S C 1.606 176.224 174.600 0.030 0.000 1.322 157 S CA 0.033 58.255 58.200 0.036 0.000 1.253 157 S CB 0.017 63.240 63.200 0.037 0.000 1.076 157 S HN 0.301 nan 8.310 nan 0.000 0.471 158 L N 0.039 121.273 121.223 0.019 0.000 2.349 158 L HA 0.295 4.635 4.340 0.001 0.000 0.200 158 L C 0.934 177.785 176.870 -0.030 0.000 1.064 158 L CA 0.498 55.330 54.840 -0.013 0.000 0.821 158 L CB -2.073 39.962 42.059 -0.040 0.000 1.027 158 L HN 0.382 nan 8.230 nan 0.000 0.476 159 S N 1.050 116.734 115.700 -0.028 0.000 3.866 159 S HA -0.124 4.346 4.470 0.001 0.000 0.427 159 S C 0.453 175.013 174.600 -0.066 0.000 0.891 159 S CA 0.179 58.357 58.200 -0.037 0.000 1.275 159 S CB -1.600 61.583 63.200 -0.029 0.000 0.872 159 S HN 0.433 nan 8.310 nan 0.000 0.562 160 S N 1.714 117.364 115.700 -0.082 0.000 2.702 160 S HA 0.180 4.651 4.470 0.001 0.000 0.314 160 S C 1.329 175.827 174.600 -0.169 0.000 1.244 160 S CA 0.650 58.765 58.200 -0.143 0.000 1.058 160 S CB 0.672 63.791 63.200 -0.134 0.000 0.783 160 S HN 1.977 nan 8.310 nan 0.000 0.503 161 S N 1.416 116.980 115.700 -0.226 0.000 2.260 161 S HA -0.249 4.221 4.470 0.001 0.000 0.224 161 S C 0.244 174.585 174.600 -0.431 0.000 1.222 161 S CA 1.667 59.690 58.200 -0.294 0.000 1.731 161 S CB -1.615 61.460 63.200 -0.208 0.000 2.322 161 S HN 0.646 nan 8.310 nan 0.000 0.619 162 V N 3.926 123.603 119.914 -0.394 0.000 2.465 162 V HA 0.561 4.682 4.120 0.001 0.000 0.279 162 V C 0.165 175.997 176.094 -0.437 0.000 1.045 162 V CA -0.485 61.588 62.300 -0.378 0.000 0.938 162 V CB 1.311 33.038 31.823 -0.161 0.000 0.986 162 V HN 0.535 nan 8.190 nan 0.000 0.467 163 H N 2.206 121.165 119.070 -0.185 0.000 2.481 163 H HA 0.449 5.005 4.556 0.001 0.000 0.333 163 H C -0.279 174.810 175.328 -0.399 0.000 1.066 163 H CA -0.437 55.401 56.048 -0.349 0.000 1.209 163 H CB 1.945 31.404 29.762 -0.504 0.000 1.445 163 H HN 0.527 nan 8.280 nan 0.000 0.488 164 T N 4.901 119.294 114.554 -0.267 0.000 2.756 164 T HA 0.304 4.654 4.350 0.001 0.000 0.290 164 T C -0.055 174.475 174.700 -0.282 0.000 0.985 164 T CA -0.511 61.499 62.100 -0.149 0.000 0.955 164 T CB -0.079 68.773 68.868 -0.028 0.000 0.930 164 T HN 0.203 nan 8.240 nan 0.000 0.451 165 F N 4.311 124.327 119.950 0.110 0.000 2.405 165 F HA 0.384 4.911 4.527 0.000 0.000 0.355 165 F C -1.888 173.966 175.800 0.090 0.000 1.121 165 F CA -2.672 55.379 58.000 0.086 0.000 1.112 165 F CB 0.537 39.585 39.000 0.080 0.000 1.126 165 F HN 0.317 nan 8.300 nan 0.000 0.481 166 P HA 0.048 nan 4.420 nan 0.000 0.264 166 P C -0.479 176.937 177.300 0.194 0.000 1.183 166 P CA -0.064 63.132 63.100 0.160 0.000 0.763 166 P CB 0.504 32.279 31.700 0.125 0.000 0.807 167 A N 3.636 126.571 122.820 0.191 0.000 2.466 167 A HA 0.358 4.678 4.320 0.001 0.000 0.238 167 A C -0.293 177.432 177.584 0.235 0.000 1.074 167 A CA 0.210 52.389 52.037 0.237 0.000 0.774 167 A CB -0.413 18.741 19.000 0.255 0.000 1.015 167 A HN 0.515 nan 8.150 nan 0.000 0.498 168 L N 1.201 122.562 121.223 0.230 0.000 2.386 168 L HA 0.469 4.810 4.340 0.001 0.000 0.271 168 L C -0.539 176.404 176.870 0.121 0.000 0.993 168 L CA -0.648 54.297 54.840 0.175 0.000 0.819 168 L CB 1.803 43.925 42.059 0.105 0.000 1.294 168 L HN 0.675 nan 8.230 nan 0.000 0.414 169 L N 3.119 124.359 121.223 0.027 0.000 2.290 169 L HA 0.483 4.823 4.340 0.001 0.000 0.284 169 L C -0.444 176.345 176.870 -0.135 0.000 1.078 169 L CA 0.533 55.216 54.840 -0.262 0.000 0.815 169 L CB 1.031 42.880 42.059 -0.351 0.000 1.162 169 L HN 0.719 nan 8.230 nan 0.000 0.435 170 Q N 3.163 122.871 119.800 -0.154 0.000 2.271 170 Q HA 0.370 4.711 4.340 0.001 0.000 0.268 170 Q C -0.309 175.624 176.000 -0.113 0.000 1.021 170 Q CA -0.369 55.378 55.803 -0.092 0.000 0.802 170 Q CB 1.663 30.373 28.738 -0.046 0.000 1.282 170 Q HN 0.772 nan 8.270 nan 0.000 0.431 171 S N 2.647 118.291 115.700 -0.094 0.000 3.614 171 S HA -0.245 4.226 4.470 0.001 0.000 0.360 171 S C 0.832 175.341 174.600 -0.151 0.000 1.023 171 S CA 1.152 59.293 58.200 -0.099 0.000 1.114 171 S CB -1.794 61.363 63.200 -0.072 0.000 0.907 171 S HN 1.446 nan 8.310 nan 0.000 0.470 172 G N -0.988 107.694 108.800 -0.198 0.000 2.184 172 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 172 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 172 G C -0.089 174.590 174.900 -0.367 0.000 0.975 172 G CA 0.550 45.476 45.100 -0.291 0.000 0.642 172 G HN 0.738 nan 8.290 nan 0.000 0.536 173 L N -0.952 120.093 121.223 -0.296 0.000 2.370 173 L HA 0.663 5.004 4.340 0.001 0.000 0.266 173 L C -0.117 176.532 176.870 -0.368 0.000 1.002 173 L CA -1.528 53.169 54.840 -0.239 0.000 0.818 173 L CB 1.549 43.534 42.059 -0.124 0.000 1.325 173 L HN 0.035 nan 8.230 nan 0.000 0.418 174 Y N 0.045 120.146 120.300 -0.332 0.000 2.335 174 Y HA 0.502 5.052 4.550 0.001 0.000 0.323 174 Y C 0.346 175.953 175.900 -0.488 0.000 1.224 174 Y CA -0.278 57.488 58.100 -0.556 0.000 1.241 174 Y CB 1.855 39.640 38.460 -1.126 0.000 1.235 174 Y HN 0.369 nan 8.280 nan 0.000 0.492 175 T N 4.273 118.837 114.554 0.016 0.000 2.971 175 T HA 0.608 4.958 4.350 0.001 0.000 0.304 175 T C -0.800 174.052 174.700 0.253 0.000 1.038 175 T CA -0.835 61.362 62.100 0.162 0.000 1.007 175 T CB 0.978 69.909 68.868 0.105 0.000 1.055 175 T HN 0.559 nan 8.240 nan 0.000 0.451 176 M N 0.801 120.596 119.600 0.325 0.000 2.704 176 M HA 0.940 5.420 4.480 0.001 0.000 0.284 176 M C -0.600 175.837 176.300 0.227 0.000 1.275 176 M CA -0.758 54.705 55.300 0.272 0.000 0.811 176 M CB 1.814 34.584 32.600 0.284 0.000 1.741 176 M HN 0.465 nan 8.290 nan 0.000 0.458 177 S N -0.629 115.233 115.700 0.270 0.000 2.618 177 S HA 0.911 5.382 4.470 0.001 0.000 0.277 177 S C -1.074 173.804 174.600 0.462 0.000 1.138 177 S CA -0.524 57.849 58.200 0.288 0.000 0.844 177 S CB 1.538 64.842 63.200 0.173 0.000 1.127 177 S HN 1.225 nan 8.310 nan 0.000 0.474 178 S N 0.631 116.605 115.700 0.457 0.000 2.572 178 S HA 0.753 5.223 4.470 0.001 0.000 0.274 178 S C -0.914 174.006 174.600 0.533 0.000 1.150 178 S CA -0.287 58.221 58.200 0.512 0.000 0.944 178 S CB 1.204 64.698 63.200 0.491 0.000 1.071 178 S HN 1.531 nan 8.310 nan 0.000 0.479 179 S N 2.784 118.708 115.700 0.374 0.000 2.607 179 S HA 0.901 5.371 4.470 0.001 0.000 0.303 179 S C -0.853 173.527 174.600 -0.366 0.000 1.086 179 S CA -0.723 57.525 58.200 0.080 0.000 0.995 179 S CB 1.630 64.963 63.200 0.222 0.000 1.084 179 S HN 1.078 nan 8.310 nan 0.000 0.507 180 V N 1.028 120.525 119.914 -0.696 0.000 2.925 180 V HA 0.749 4.870 4.120 0.001 0.000 0.311 180 V C -1.158 174.640 176.094 -0.494 0.000 1.104 180 V CA -0.265 61.564 62.300 -0.786 0.000 0.954 180 V CB 2.480 33.464 31.823 -1.398 0.000 1.022 180 V HN 1.159 nan 8.190 nan 0.000 0.427 181 T N 5.104 119.447 114.554 -0.353 0.000 2.792 181 T HA 0.680 5.030 4.350 0.001 0.000 0.280 181 T C -0.619 173.965 174.700 -0.193 0.000 0.990 181 T CA -0.353 61.609 62.100 -0.231 0.000 0.960 181 T CB 1.309 70.092 68.868 -0.142 0.000 0.939 181 T HN 1.069 nan 8.240 nan 0.000 0.439 182 V N 1.150 120.973 119.914 -0.153 0.000 2.914 182 V HA 0.822 4.942 4.120 0.001 0.000 0.314 182 V C -2.859 173.227 176.094 -0.013 0.000 1.084 182 V CA -3.264 58.989 62.300 -0.077 0.000 0.963 182 V CB 1.789 33.579 31.823 -0.055 0.000 1.025 182 V HN 0.538 nan 8.190 nan 0.000 0.432 183 P HA 0.189 nan 4.420 nan 0.000 0.269 183 P C 0.700 178.051 177.300 0.084 0.000 1.209 183 P CA 0.162 63.285 63.100 0.037 0.000 0.776 183 P CB 1.030 32.748 31.700 0.030 0.000 0.876 184 S N 1.316 117.067 115.700 0.085 0.000 2.442 184 S HA -0.136 4.334 4.470 0.001 0.000 0.236 184 S C 1.913 176.570 174.600 0.095 0.000 1.007 184 S CA 1.669 59.940 58.200 0.118 0.000 0.965 184 S CB -0.778 62.476 63.200 0.090 0.000 0.773 184 S HN 0.706 nan 8.310 nan 0.000 0.504 185 S N 1.945 117.684 115.700 0.065 0.000 2.399 185 S HA -0.142 4.329 4.470 0.001 0.000 0.231 185 S C 2.007 176.641 174.600 0.056 0.000 1.022 185 S CA 1.471 59.699 58.200 0.046 0.000 0.983 185 S CB -1.091 62.129 63.200 0.032 0.000 0.803 185 S HN 0.730 nan 8.310 nan 0.000 0.480 186 T N -3.871 110.736 114.554 0.090 0.000 2.978 186 T HA 0.120 4.470 4.350 0.001 0.000 0.262 186 T C 0.062 174.871 174.700 0.181 0.000 1.063 186 T CA 0.003 62.171 62.100 0.113 0.000 1.140 186 T CB -0.364 68.570 68.868 0.111 0.000 0.886 186 T HN 0.591 nan 8.240 nan 0.000 0.470 187 W N 2.466 123.772 121.300 0.009 0.000 2.883 187 W HA 0.526 5.186 4.660 0.000 0.000 0.335 187 W C -2.570 173.957 176.519 0.014 0.000 1.083 187 W CA -2.387 54.968 57.345 0.016 0.000 1.233 187 W CB 2.211 31.681 29.460 0.017 0.000 1.412 187 W HN -0.199 nan 8.180 nan 0.000 0.490 188 P HA -0.013 nan 4.420 nan 0.000 0.257 188 P C 1.135 178.114 177.300 -0.536 0.000 1.325 188 P CA 0.768 63.058 63.100 -1.350 0.000 0.850 188 P CB 0.241 31.032 31.700 -1.515 0.000 1.324 189 S N -1.128 114.415 115.700 -0.261 0.000 2.399 189 S HA -0.127 4.343 4.470 0.001 0.000 0.231 189 S C 0.923 175.479 174.600 -0.072 0.000 1.022 189 S CA 0.676 58.798 58.200 -0.130 0.000 0.983 189 S CB -0.653 62.509 63.200 -0.065 0.000 0.803 189 S HN 0.228 nan 8.310 nan 0.000 0.480 190 Q N 0.334 120.121 119.800 -0.023 0.000 2.416 190 Q HA 0.532 4.872 4.340 0.001 0.000 0.279 190 Q C -1.093 174.975 176.000 0.113 0.000 1.101 190 Q CA -0.580 55.248 55.803 0.042 0.000 0.830 190 Q CB 1.790 30.567 28.738 0.066 0.000 1.402 190 Q HN 0.091 nan 8.270 nan 0.000 0.445 191 T N 1.005 115.632 114.554 0.121 0.000 2.814 191 T HA 0.343 4.694 4.350 0.001 0.000 0.297 191 T C -0.621 174.224 174.700 0.241 0.000 0.956 191 T CA -0.307 61.895 62.100 0.170 0.000 1.123 191 T CB 0.277 69.211 68.868 0.110 0.000 0.902 191 T HN 0.209 nan 8.240 nan 0.000 0.528 192 V N 4.204 124.326 119.914 0.347 0.000 2.448 192 V HA 0.545 4.665 4.120 0.001 0.000 0.295 192 V C 0.142 176.408 176.094 0.286 0.000 1.025 192 V CA -0.696 61.794 62.300 0.317 0.000 0.859 192 V CB 2.074 34.066 31.823 0.281 0.000 0.988 192 V HN 0.966 nan 8.190 nan 0.000 0.431 193 T N 3.311 118.002 114.554 0.229 0.000 2.886 193 T HA 0.408 4.758 4.350 0.001 0.000 0.292 193 T C -0.378 174.242 174.700 -0.134 0.000 1.012 193 T CA -0.448 61.696 62.100 0.074 0.000 0.982 193 T CB 1.312 70.199 68.868 0.031 0.000 1.018 193 T HN 0.956 nan 8.240 nan 0.000 0.451 194 c N 1.957 120.299 118.600 -0.431 0.000 2.295 194 c HA 0.853 5.424 4.570 0.001 0.000 0.331 194 c C 0.204 174.011 174.090 -0.472 0.000 1.280 194 c CA -0.894 54.898 56.329 -0.895 0.000 1.746 194 c CB -0.355 41.321 42.510 -1.390 0.000 2.328 194 c HN 0.759 nan 8.230 nan 0.000 0.521 195 S N 2.933 118.384 115.700 -0.415 0.000 2.433 195 S HA 0.623 5.093 4.470 0.001 0.000 0.310 195 S C -0.448 174.007 174.600 -0.243 0.000 1.097 195 S CA -0.529 57.523 58.200 -0.246 0.000 1.103 195 S CB 1.228 64.328 63.200 -0.166 0.000 0.992 195 S HN 0.783 nan 8.310 nan 0.000 0.469 196 V N 2.696 122.491 119.914 -0.198 0.000 2.350 196 V HA 0.680 4.800 4.120 0.001 0.000 0.285 196 V C 0.134 176.147 176.094 -0.134 0.000 1.014 196 V CA -0.692 61.496 62.300 -0.186 0.000 0.831 196 V CB 1.044 32.745 31.823 -0.203 0.000 1.000 196 V HN 1.002 nan 8.190 nan 0.000 0.433 197 A N 3.458 126.208 122.820 -0.115 0.000 2.290 197 A HA 0.646 4.966 4.320 0.001 0.000 0.310 197 A C -0.275 177.282 177.584 -0.045 0.000 1.202 197 A CA -0.396 51.597 52.037 -0.074 0.000 0.837 197 A CB 0.353 19.310 19.000 -0.071 0.000 1.139 197 A HN 0.977 nan 8.150 nan 0.000 0.509 198 H N 4.512 123.497 119.070 -0.143 0.000 2.675 198 H HA 0.281 4.837 4.556 0.000 0.000 0.258 198 H C -2.312 172.963 175.328 -0.088 0.000 1.271 198 H CA -1.822 54.137 56.048 -0.148 0.000 1.462 198 H CB 1.456 31.121 29.762 -0.160 0.000 1.467 198 H HN 0.392 nan 8.280 nan 0.000 0.501 199 P HA -0.151 nan 4.420 nan 0.000 0.217 199 P C 1.319 178.452 177.300 -0.279 0.000 1.148 199 P CA 1.648 64.625 63.100 -0.205 0.000 0.828 199 P CB 0.231 31.841 31.700 -0.149 0.000 0.783 200 A N -0.326 122.191 122.820 -0.506 0.000 2.015 200 A HA -0.104 4.217 4.320 0.001 0.000 0.219 200 A C 2.063 179.478 177.584 -0.281 0.000 1.163 200 A CA 1.856 53.651 52.037 -0.403 0.000 0.646 200 A CB -1.121 17.626 19.000 -0.421 0.000 0.806 200 A HN 0.340 nan 8.150 nan 0.000 0.448 201 S N -0.648 114.861 115.700 -0.318 0.000 2.557 201 S HA 0.187 4.658 4.470 0.001 0.000 0.223 201 S C 0.692 175.273 174.600 -0.031 0.000 0.969 201 S CA 0.741 58.919 58.200 -0.036 0.000 0.927 201 S CB -0.704 62.602 63.200 0.176 0.000 0.806 201 S HN 1.486 nan 8.310 nan 0.000 0.489 202 S N 0.625 116.275 115.700 -0.084 0.000 3.549 202 S HA -0.190 4.280 4.470 0.001 0.000 0.366 202 S C 0.237 174.822 174.600 -0.023 0.000 1.012 202 S CA 0.776 58.944 58.200 -0.053 0.000 1.141 202 S CB -3.126 60.051 63.200 -0.038 0.000 0.910 202 S HN 1.253 nan 8.310 nan 0.000 0.471 203 T N -2.077 112.472 114.554 -0.008 0.000 2.856 203 T HA 0.743 5.093 4.350 0.001 0.000 0.283 203 T C -0.424 174.271 174.700 -0.010 0.000 1.008 203 T CA -0.058 62.047 62.100 0.007 0.000 0.997 203 T CB 2.148 71.041 68.868 0.041 0.000 0.992 203 T HN 0.789 nan 8.240 nan 0.000 0.454 204 T N 0.960 115.499 114.554 -0.024 0.000 2.881 204 T HA 0.607 4.958 4.350 0.001 0.000 0.290 204 T C -1.290 173.381 174.700 -0.049 0.000 1.000 204 T CA -0.617 61.456 62.100 -0.044 0.000 0.978 204 T CB 1.421 70.261 68.868 -0.048 0.000 0.997 204 T HN 0.976 nan 8.240 nan 0.000 0.443 205 V N 3.749 123.620 119.914 -0.072 0.000 2.588 205 V HA 0.707 4.827 4.120 0.001 0.000 0.304 205 V C -1.514 174.522 176.094 -0.096 0.000 1.042 205 V CA -0.621 61.635 62.300 -0.074 0.000 0.877 205 V CB 2.069 33.844 31.823 -0.080 0.000 0.996 205 V HN 1.000 nan 8.190 nan 0.000 0.425 206 D N 5.155 125.510 120.400 -0.075 0.000 2.308 206 D HA 0.561 5.201 4.640 0.001 0.000 0.242 206 D C -0.750 175.513 176.300 -0.061 0.000 1.059 206 D CA -0.267 53.683 54.000 -0.083 0.000 0.830 206 D CB 1.456 42.224 40.800 -0.055 0.000 1.161 206 D HN 0.388 nan 8.370 nan 0.000 0.494 207 K N 1.961 122.313 120.400 -0.080 0.000 2.413 207 K HA 0.284 4.604 4.320 0.001 0.000 0.257 207 K C -0.322 176.282 176.600 0.007 0.000 0.946 207 K CA -0.691 55.581 56.287 -0.026 0.000 0.823 207 K CB 2.174 34.661 32.500 -0.021 0.000 1.109 207 K HN 0.310 nan 8.250 nan 0.000 0.427 208 K N 3.918 124.353 120.400 0.057 0.000 2.322 208 K HA 0.174 4.494 4.320 0.001 0.000 0.283 208 K C -0.354 176.352 176.600 0.177 0.000 1.042 208 K CA -0.519 55.837 56.287 0.116 0.000 0.958 208 K CB 0.585 33.150 32.500 0.109 0.000 0.984 208 K HN 0.341 nan 8.250 nan 0.000 0.473 209 L N 4.773 126.158 121.223 0.269 0.000 2.278 209 L HA 0.249 4.590 4.340 0.001 0.000 0.287 209 L C -0.026 177.179 176.870 0.559 0.000 1.072 209 L CA 0.478 55.524 54.840 0.344 0.000 0.819 209 L CB 0.744 42.953 42.059 0.250 0.000 1.176 209 L HN 0.806 nan 8.230 nan 0.000 0.435 210 E N 4.483 124.949 120.200 0.443 0.000 2.312 210 E HA 0.454 4.804 4.350 0.001 0.000 0.267 210 E C -2.356 174.496 176.600 0.421 0.000 0.894 210 E CA -1.972 54.664 56.400 0.393 0.000 0.773 210 E CB 1.914 31.724 29.700 0.183 0.000 1.241 210 E HN 0.360 nan 8.360 nan 0.000 0.432 211 P HA -0.092 nan 4.420 nan 0.000 0.266 211 P C 0.327 177.736 177.300 0.182 0.000 1.193 211 P CA 0.368 63.639 63.100 0.286 0.000 0.770 211 P CB 0.516 32.276 31.700 0.101 0.000 0.836 212 S N 0.704 116.499 115.700 0.160 0.000 2.548 212 S HA 0.385 4.855 4.470 0.001 0.000 0.215 212 S C 0.849 175.492 174.600 0.071 0.000 0.976 212 S CA 0.438 58.701 58.200 0.104 0.000 0.908 212 S CB -0.269 62.985 63.200 0.089 0.000 0.781 212 S HN 0.672 nan 8.310 nan 0.000 0.519 213 G N 0.718 109.561 108.800 0.071 0.000 2.427 213 G HA2 0.510 4.471 3.960 0.001 0.000 0.306 213 G HA3 0.510 4.471 3.960 0.001 0.000 0.306 213 G C -3.472 171.454 174.900 0.043 0.000 1.280 213 G CA -1.021 44.107 45.100 0.047 0.000 0.837 213 G HN 0.077 nan 8.290 nan 0.000 0.482 214 P HA 0.413 nan 4.420 nan 0.000 0.266 214 P C -0.367 176.952 177.300 0.032 0.000 1.195 214 P CA 0.119 63.233 63.100 0.023 0.000 0.768 214 P CB 0.596 32.306 31.700 0.017 0.000 0.838 215 I N 0.000 120.586 120.570 0.026 0.000 2.984 215 I HA 0.000 4.170 4.170 0.001 0.000 0.288 215 I CA 0.000 61.322 61.300 0.037 0.000 1.566 215 I CB 0.000 38.031 38.000 0.051 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494