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 3c6s_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.081 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 2.491 122.323 119.914 -0.137 0.000 2.555 2 V HA 0.226 4.346 4.120 0.001 0.000 0.286 2 V C 0.149 176.148 176.094 -0.159 0.000 1.044 2 V CA 0.253 62.393 62.300 -0.268 0.000 1.026 2 V CB 0.511 31.930 31.823 -0.673 0.000 0.981 2 V HN 0.390 nan 8.190 nan 0.000 0.480 3 K N 3.938 124.256 120.400 -0.137 0.000 2.413 3 K HA 0.681 5.001 4.320 0.001 0.000 0.257 3 K C -1.442 175.116 176.600 -0.069 0.000 0.946 3 K CA -0.585 55.661 56.287 -0.069 0.000 0.823 3 K CB 2.307 34.780 32.500 -0.046 0.000 1.109 3 K HN 0.425 nan 8.250 nan 0.000 0.427 4 V N 2.525 122.425 119.914 -0.023 0.000 2.409 4 V HA 0.315 4.436 4.120 0.001 0.000 0.291 4 V C -0.594 175.520 176.094 0.034 0.000 1.020 4 V CA -0.651 61.646 62.300 -0.005 0.000 0.848 4 V CB 1.428 33.264 31.823 0.021 0.000 0.990 4 V HN 0.791 nan 8.190 nan 0.000 0.430 5 E N 3.257 123.465 120.200 0.015 0.000 2.279 5 E HA 0.467 4.818 4.350 0.001 0.000 0.252 5 E C -0.898 175.724 176.600 0.036 0.000 0.894 5 E CA -0.530 55.886 56.400 0.027 0.000 0.785 5 E CB 1.315 31.017 29.700 0.003 0.000 1.237 5 E HN 0.754 nan 8.360 nan 0.000 0.418 6 E N 1.242 121.490 120.200 0.079 0.000 2.318 6 E HA 0.466 4.816 4.350 0.001 0.000 0.265 6 E C -0.638 176.009 176.600 0.079 0.000 1.069 6 E CA -0.146 56.329 56.400 0.124 0.000 0.893 6 E CB 1.548 31.375 29.700 0.212 0.000 1.076 6 E HN 0.474 nan 8.360 nan 0.000 0.414 7 S N -0.632 115.116 115.700 0.081 0.000 2.643 7 S HA 0.706 5.176 4.470 0.001 0.000 0.270 7 S C 0.487 175.092 174.600 0.008 0.000 1.166 7 S CA -0.474 57.742 58.200 0.028 0.000 0.815 7 S CB 1.470 64.675 63.200 0.009 0.000 1.139 7 S HN 1.002 nan 8.310 nan 0.000 0.472 8 G N -0.564 108.220 108.800 -0.027 0.000 2.179 8 G HA2 0.070 4.031 3.960 0.001 0.000 0.220 8 G HA3 0.070 4.031 3.960 0.001 0.000 0.220 8 G C 0.682 175.522 174.900 -0.099 0.000 0.990 8 G CA 0.163 45.230 45.100 -0.056 0.000 0.646 8 G HN 1.515 nan 8.290 nan 0.000 0.517 9 G N -0.692 108.050 108.800 -0.096 0.000 2.653 9 G HA2 0.757 4.717 3.960 0.001 0.000 0.265 9 G HA3 0.757 4.717 3.960 0.001 0.000 0.265 9 G C 0.757 175.589 174.900 -0.113 0.000 1.237 9 G CA 1.061 46.088 45.100 -0.122 0.000 0.946 9 G HN 1.735 nan 8.290 nan 0.000 0.522 10 G N -1.603 107.128 108.800 -0.115 0.000 2.441 10 G HA2 0.402 4.362 3.960 0.001 0.000 0.222 10 G HA3 0.402 4.362 3.960 0.001 0.000 0.222 10 G C -1.588 173.260 174.900 -0.087 0.000 1.254 10 G CA -0.194 44.842 45.100 -0.107 0.000 0.959 10 G HN 1.200 nan 8.290 nan 0.000 0.474 11 L N -0.080 121.108 121.223 -0.058 0.000 2.354 11 L HA 0.942 5.283 4.340 0.001 0.000 0.269 11 L C -0.729 176.135 176.870 -0.009 0.000 1.005 11 L CA -0.990 53.840 54.840 -0.016 0.000 0.819 11 L CB 1.991 44.068 42.059 0.030 0.000 1.311 11 L HN 0.949 nan 8.230 nan 0.000 0.423 12 V N 2.676 122.593 119.914 0.005 0.000 3.188 12 V HA 0.479 4.599 4.120 0.001 0.000 0.305 12 V C -1.160 174.953 176.094 0.031 0.000 1.232 12 V CA -0.540 61.763 62.300 0.005 0.000 1.043 12 V CB 2.635 34.444 31.823 -0.025 0.000 1.068 12 V HN 0.884 nan 8.190 nan 0.000 0.439 13 Q N 3.636 123.453 119.800 0.028 0.000 2.354 13 Q HA 0.440 4.780 4.340 0.001 0.000 0.244 13 Q C -2.527 173.490 176.000 0.030 0.000 0.969 13 Q CA -1.477 54.346 55.803 0.035 0.000 0.885 13 Q CB 0.378 29.131 28.738 0.025 0.000 1.241 13 Q HN 0.483 nan 8.270 nan 0.000 0.461 14 P HA 0.006 nan 4.420 nan 0.000 0.264 14 P C 0.426 177.739 177.300 0.022 0.000 1.183 14 P CA 1.267 64.387 63.100 0.033 0.000 0.763 14 P CB 0.446 32.166 31.700 0.034 0.000 0.807 15 G N 1.349 110.163 108.800 0.022 0.000 2.176 15 G HA2 -0.146 3.815 3.960 0.001 0.000 0.253 15 G HA3 -0.146 3.815 3.960 0.001 0.000 0.253 15 G C 0.570 175.475 174.900 0.007 0.000 0.979 15 G CA -0.096 45.012 45.100 0.014 0.000 0.641 15 G HN 0.897 nan 8.290 nan 0.000 0.530 16 G N -0.832 107.971 108.800 0.006 0.000 2.568 16 G HA2 0.722 4.683 3.960 0.001 0.000 0.293 16 G HA3 0.722 4.683 3.960 0.001 0.000 0.293 16 G C -0.247 174.642 174.900 -0.019 0.000 1.347 16 G CA 0.531 45.626 45.100 -0.008 0.000 1.039 16 G HN 0.890 nan 8.290 nan 0.000 0.523 17 S N -1.407 114.269 115.700 -0.040 0.000 2.632 17 S HA 0.761 5.232 4.470 0.001 0.000 0.289 17 S C -0.839 173.699 174.600 -0.103 0.000 1.115 17 S CA -0.397 57.762 58.200 -0.068 0.000 0.889 17 S CB 1.886 65.047 63.200 -0.064 0.000 1.116 17 S HN 0.552 nan 8.310 nan 0.000 0.486 18 M N 1.853 121.358 119.600 -0.159 0.000 2.569 18 M HA 0.518 4.999 4.480 0.001 0.000 0.279 18 M C -1.888 174.272 176.300 -0.234 0.000 1.253 18 M CA -0.334 54.846 55.300 -0.200 0.000 0.867 18 M CB 2.185 34.623 32.600 -0.269 0.000 1.727 18 M HN 0.513 nan 8.290 nan 0.000 0.467 19 K N 3.610 123.888 120.400 -0.203 0.000 2.578 19 K HA 0.680 5.001 4.320 0.001 0.000 0.250 19 K C -1.675 174.825 176.600 -0.166 0.000 0.955 19 K CA -0.522 55.653 56.287 -0.187 0.000 0.825 19 K CB 0.970 33.408 32.500 -0.104 0.000 1.151 19 K HN 0.755 nan 8.250 nan 0.000 0.432 20 I N 0.333 120.746 120.570 -0.262 0.000 2.707 20 I HA 0.674 4.845 4.170 0.001 0.000 0.309 20 I C -0.415 175.687 176.117 -0.026 0.000 1.001 20 I CA -0.581 60.593 61.300 -0.208 0.000 1.129 20 I CB 2.066 39.820 38.000 -0.409 0.000 1.308 20 I HN 0.607 nan 8.210 nan 0.000 0.466 21 S N 3.043 118.817 115.700 0.123 0.000 2.651 21 S HA 0.858 5.329 4.470 0.001 0.000 0.279 21 S C -0.608 174.129 174.600 0.228 0.000 1.148 21 S CA -0.597 57.694 58.200 0.151 0.000 0.837 21 S CB 1.478 64.622 63.200 -0.095 0.000 1.138 21 S HN 1.264 nan 8.310 nan 0.000 0.478 22 c N -0.303 118.332 118.600 0.058 0.000 3.086 22 c HA 0.918 5.489 4.570 0.001 0.000 0.311 22 c C -0.547 173.463 174.090 -0.133 0.000 1.260 22 c CA -0.694 55.622 56.329 -0.021 0.000 1.426 22 c CB 0.685 43.165 42.510 -0.049 0.000 1.826 22 c HN 1.131 nan 8.230 nan 0.000 0.474 23 V N 2.659 122.505 119.914 -0.114 0.000 2.628 23 V HA 0.849 4.969 4.120 0.001 0.000 0.306 23 V C -0.673 175.362 176.094 -0.100 0.000 1.045 23 V CA -0.249 61.951 62.300 -0.167 0.000 0.905 23 V CB 1.953 33.684 31.823 -0.152 0.000 0.997 23 V HN 0.996 nan 8.190 nan 0.000 0.436 24 V N 6.196 126.054 119.914 -0.094 0.000 2.495 24 V HA 0.767 4.888 4.120 0.001 0.000 0.298 24 V C 0.052 176.114 176.094 -0.054 0.000 1.031 24 V CA -0.150 62.134 62.300 -0.027 0.000 0.871 24 V CB 1.681 33.574 31.823 0.117 0.000 0.988 24 V HN 1.087 nan 8.190 nan 0.000 0.432 25 S N 1.909 117.562 115.700 -0.078 0.000 2.671 25 S HA 0.896 5.367 4.470 0.001 0.000 0.299 25 S C 0.688 175.222 174.600 -0.111 0.000 1.116 25 S CA -0.012 58.143 58.200 -0.075 0.000 0.912 25 S CB 1.894 65.058 63.200 -0.061 0.000 1.130 25 S HN 2.146 nan 8.310 nan 0.000 0.501 26 G N -0.537 108.209 108.800 -0.090 0.000 2.195 26 G HA2 -0.106 3.854 3.960 0.001 0.000 0.246 26 G HA3 -0.106 3.854 3.960 0.001 0.000 0.246 26 G C -0.357 174.468 174.900 -0.125 0.000 0.984 26 G CA 0.483 45.518 45.100 -0.108 0.000 0.633 26 G HN 1.755 nan 8.290 nan 0.000 0.525 27 L N -3.662 117.486 121.223 -0.126 0.000 2.600 27 L HA 0.874 5.215 4.340 0.001 0.000 0.257 27 L C -0.173 176.707 176.870 0.017 0.000 1.048 27 L CA -0.877 53.906 54.840 -0.094 0.000 0.869 27 L CB 0.606 42.477 42.059 -0.313 0.000 1.482 27 L HN -0.012 nan 8.230 nan 0.000 0.408 28 T N 1.566 116.202 114.554 0.136 0.000 2.855 28 T HA 0.204 4.555 4.350 0.001 0.000 0.290 28 T C 0.790 175.659 174.700 0.281 0.000 0.941 28 T CA 0.164 62.375 62.100 0.184 0.000 1.030 28 T CB -0.523 68.438 68.868 0.155 0.000 0.935 28 T HN 0.569 nan 8.240 nan 0.000 0.564 29 F N 3.637 123.634 119.950 0.078 0.000 2.147 29 F HA -0.253 4.274 4.527 0.001 0.000 0.301 29 F C 2.439 178.341 175.800 0.170 0.000 1.084 29 F CA 2.029 60.077 58.000 0.081 0.000 1.268 29 F CB -0.204 38.803 39.000 0.011 0.000 1.009 29 F HN 0.580 nan 8.300 nan 0.000 0.486 30 S N -0.706 115.168 115.700 0.290 0.000 2.507 30 S HA -0.170 4.300 4.470 0.001 0.000 0.235 30 S C 1.400 176.050 174.600 0.084 0.000 0.988 30 S CA 1.218 59.533 58.200 0.192 0.000 0.944 30 S CB -1.084 62.252 63.200 0.226 0.000 0.762 30 S HN 0.662 nan 8.310 nan 0.000 0.526 31 N N -0.397 118.349 118.700 0.076 0.000 2.463 31 N HA 0.122 4.863 4.740 0.001 0.000 0.181 31 N C -0.862 174.461 175.510 -0.312 0.000 1.078 31 N CA 0.302 53.284 53.050 -0.115 0.000 0.902 31 N CB 0.137 38.495 38.487 -0.215 0.000 0.970 31 N HN 0.455 nan 8.380 nan 0.000 0.451 32 Y N -0.323 119.895 120.300 -0.137 0.000 2.393 32 Y HA 0.266 4.817 4.550 0.001 0.000 0.341 32 Y C -0.266 175.608 175.900 -0.043 0.000 0.988 32 Y CA -1.435 56.565 58.100 -0.166 0.000 1.078 32 Y CB 0.726 39.059 38.460 -0.212 0.000 1.203 32 Y HN -0.052 nan 8.280 nan 0.000 0.453 33 W N 4.062 125.329 121.300 -0.056 0.000 2.193 33 W HA 0.244 4.905 4.660 0.001 0.000 0.338 33 W C -0.375 176.064 176.519 -0.134 0.000 1.310 33 W CA -1.021 56.279 57.345 -0.075 0.000 1.243 33 W CB -0.007 29.420 29.460 -0.055 0.000 1.165 33 W HN 0.248 nan 8.180 nan 0.000 0.566 34 M N 2.648 122.300 119.600 0.087 0.000 2.395 34 M HA 0.346 4.827 4.480 0.001 0.000 0.307 34 M C -0.047 176.238 176.300 -0.026 0.000 1.091 34 M CA -0.666 54.593 55.300 -0.068 0.000 0.919 34 M CB 1.894 34.416 32.600 -0.131 0.000 1.662 34 M HN 0.454 nan 8.290 nan 0.000 0.440 35 S N 1.182 116.821 115.700 -0.101 0.000 2.618 35 S HA 0.808 5.279 4.470 0.001 0.000 0.277 35 S C -2.042 172.466 174.600 -0.154 0.000 1.138 35 S CA -0.770 57.434 58.200 0.007 0.000 0.844 35 S CB 1.818 65.195 63.200 0.295 0.000 1.127 35 S HN 0.687 nan 8.310 nan 0.000 0.474 36 W N 0.674 122.011 121.300 0.062 0.000 2.587 36 W HA 0.688 5.348 4.660 0.001 0.000 0.324 36 W C -1.161 175.419 176.519 0.101 0.000 1.040 36 W CA -0.650 56.770 57.345 0.124 0.000 1.222 36 W CB 2.136 31.680 29.460 0.141 0.000 1.381 36 W HN 0.581 nan 8.180 nan 0.000 0.483 37 V N 4.663 124.831 119.914 0.424 0.000 2.531 37 V HA 0.525 4.646 4.120 0.001 0.000 0.301 37 V C -0.002 176.289 176.094 0.328 0.000 1.034 37 V CA -1.253 61.248 62.300 0.334 0.000 0.865 37 V CB 1.374 33.356 31.823 0.265 0.000 0.995 37 V HN 0.591 nan 8.190 nan 0.000 0.424 38 R N 3.696 124.248 120.500 0.086 0.000 2.643 38 R HA 0.806 5.146 4.340 0.001 0.000 0.272 38 R C -0.835 175.481 176.300 0.026 0.000 0.995 38 R CA -0.835 55.155 56.100 -0.183 0.000 1.032 38 R CB 2.057 31.851 30.300 -0.844 0.000 1.126 38 R HN 0.666 nan 8.270 nan 0.000 0.505 39 Q N 1.417 121.229 119.800 0.020 0.000 2.285 39 Q HA 0.342 4.683 4.340 0.001 0.000 0.269 39 Q C -1.707 174.319 176.000 0.043 0.000 1.030 39 Q CA -0.566 55.295 55.803 0.096 0.000 0.788 39 Q CB 2.175 31.053 28.738 0.232 0.000 1.266 39 Q HN 0.917 nan 8.270 nan 0.000 0.438 40 S N 2.090 117.817 115.700 0.045 0.000 2.595 40 S HA 0.586 5.057 4.470 0.001 0.000 0.281 40 S C -2.406 172.224 174.600 0.049 0.000 1.117 40 S CA -1.282 56.947 58.200 0.048 0.000 0.873 40 S CB 1.709 64.940 63.200 0.052 0.000 1.108 40 S HN 0.501 nan 8.310 nan 0.000 0.477 41 P HA -0.045 nan 4.420 nan 0.000 0.218 41 P C 0.747 178.074 177.300 0.044 0.000 1.148 41 P CA 1.247 64.375 63.100 0.046 0.000 0.822 41 P CB 0.063 31.795 31.700 0.053 0.000 0.784 42 E N -0.222 120.007 120.200 0.049 0.000 2.028 42 E HA -0.094 4.256 4.350 0.001 0.000 0.190 42 E C 1.569 178.195 176.600 0.043 0.000 0.984 42 E CA 1.198 57.625 56.400 0.046 0.000 0.800 42 E CB -0.473 29.257 29.700 0.051 0.000 0.758 42 E HN 0.142 nan 8.360 nan 0.000 0.448 43 K N -0.358 120.070 120.400 0.046 0.000 2.358 43 K HA 0.314 4.635 4.320 0.001 0.000 0.200 43 K C 0.819 177.448 176.600 0.047 0.000 1.030 43 K CA 0.609 56.924 56.287 0.047 0.000 1.097 43 K CB 1.035 33.566 32.500 0.052 0.000 0.862 43 K HN 0.225 nan 8.250 nan 0.000 0.534 44 G N 1.765 110.591 108.800 0.044 0.000 2.553 44 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 44 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 44 G C -0.583 174.351 174.900 0.056 0.000 1.277 44 G CA -0.573 44.551 45.100 0.040 0.000 0.910 44 G HN 0.145 nan 8.290 nan 0.000 0.576 45 L N 1.163 122.420 121.223 0.057 0.000 2.361 45 L HA 0.530 4.870 4.340 0.001 0.000 0.278 45 L C 0.604 177.551 176.870 0.128 0.000 1.113 45 L CA 0.109 55.008 54.840 0.099 0.000 0.849 45 L CB 1.172 43.280 42.059 0.081 0.000 1.155 45 L HN 0.683 nan 8.230 nan 0.000 0.452 46 E N 3.807 124.100 120.200 0.156 0.000 2.279 46 E HA 0.103 4.454 4.350 0.001 0.000 0.252 46 E C -1.268 175.488 176.600 0.260 0.000 0.894 46 E CA -0.808 55.703 56.400 0.185 0.000 0.785 46 E CB 0.954 30.730 29.700 0.126 0.000 1.237 46 E HN 0.488 nan 8.360 nan 0.000 0.418 47 W N 6.151 127.523 121.300 0.119 0.000 2.322 47 W HA 0.104 4.764 4.660 0.001 0.000 0.328 47 W C 0.540 177.173 176.519 0.190 0.000 1.395 47 W CA 0.364 57.804 57.345 0.159 0.000 1.267 47 W CB 0.916 30.457 29.460 0.135 0.000 1.259 47 W HN 0.420 nan 8.180 nan 0.000 0.560 48 V N 2.849 122.585 119.914 -0.297 0.000 3.359 48 V HA 0.681 4.802 4.120 0.001 0.000 0.245 48 V C 0.446 176.225 176.094 -0.524 0.000 1.247 48 V CA 0.462 62.633 62.300 -0.216 0.000 1.145 48 V CB -0.520 31.428 31.823 0.208 0.000 0.906 48 V HN 0.933 nan 8.190 nan 0.000 0.464 49 A N -0.259 122.094 122.820 -0.778 0.000 2.605 49 A HA 0.811 5.132 4.320 0.001 0.000 0.294 49 A C -1.128 176.212 177.584 -0.407 0.000 1.062 49 A CA -0.217 51.478 52.037 -0.571 0.000 0.682 49 A CB 1.819 20.805 19.000 -0.022 0.000 1.278 49 A HN 0.480 nan 8.150 nan 0.000 0.410 50 E N 0.506 120.578 120.200 -0.212 0.000 2.366 50 E HA 0.733 5.084 4.350 0.001 0.000 0.278 50 E C -1.737 174.892 176.600 0.048 0.000 0.923 50 E CA -0.475 55.986 56.400 0.102 0.000 0.761 50 E CB 2.096 32.073 29.700 0.462 0.000 1.231 50 E HN 0.822 nan 8.360 nan 0.000 0.443 51 I N 1.544 122.153 120.570 0.064 0.000 3.239 51 I HA 0.263 4.434 4.170 0.001 0.000 0.314 51 I C 0.645 176.777 176.117 0.025 0.000 1.126 51 I CA 0.063 61.386 61.300 0.038 0.000 0.973 51 I CB 1.867 39.913 38.000 0.076 0.000 1.252 51 I HN 0.883 nan 8.210 nan 0.000 0.463 52 S N 0.481 116.060 115.700 -0.203 0.000 2.505 52 S HA -0.322 4.149 4.470 0.001 0.000 0.314 52 S C 0.602 175.145 174.600 -0.095 0.000 1.350 52 S CA 2.125 60.258 58.200 -0.112 0.000 1.202 52 S CB -1.553 61.617 63.200 -0.050 0.000 1.415 52 S HN 0.799 nan 8.310 nan 0.000 0.794 53 D N 1.466 121.796 120.400 -0.117 0.000 2.368 53 D HA 0.211 4.852 4.640 0.001 0.000 0.218 53 D C 0.744 176.979 176.300 -0.108 0.000 1.112 53 D CA 0.336 54.287 54.000 -0.082 0.000 0.834 53 D CB -0.297 40.468 40.800 -0.059 0.000 0.953 53 D HN 0.488 nan 8.370 nan 0.000 0.505 54 N N 0.784 119.373 118.700 -0.184 0.000 2.747 54 N HA -0.281 4.460 4.740 0.001 0.000 0.249 54 N C -0.897 174.579 175.510 -0.057 0.000 1.107 54 N CA 0.290 53.250 53.050 -0.149 0.000 0.707 54 N CB -1.901 36.556 38.487 -0.050 0.000 1.054 54 N HN 0.225 nan 8.380 nan 0.000 0.555 55 Y N -3.550 116.746 120.300 -0.007 0.000 3.305 55 Y HA -0.280 4.271 4.550 0.001 0.000 0.212 55 Y C 1.139 176.998 175.900 -0.070 0.000 1.248 55 Y CA 0.513 58.604 58.100 -0.014 0.000 1.359 55 Y CB -2.192 36.279 38.460 0.018 0.000 1.407 55 Y HN 0.466 nan 8.280 nan 0.000 0.572 56 A N 0.634 123.443 122.820 -0.017 0.000 2.531 56 A HA 0.474 4.795 4.320 0.001 0.000 0.236 56 A C 0.902 178.286 177.584 -0.334 0.000 1.062 56 A CA 0.754 52.675 52.037 -0.193 0.000 0.760 56 A CB 0.154 19.033 19.000 -0.201 0.000 0.995 56 A HN 0.712 nan 8.150 nan 0.000 0.501 57 T N -0.406 113.832 114.554 -0.527 0.000 2.907 57 T HA 0.735 5.086 4.350 0.001 0.000 0.292 57 T C -0.916 173.278 174.700 -0.843 0.000 1.043 57 T CA -0.541 61.258 62.100 -0.501 0.000 1.003 57 T CB 1.092 69.837 68.868 -0.205 0.000 1.084 57 T HN 0.498 nan 8.240 nan 0.000 0.483 58 Y N -0.238 119.867 120.300 -0.325 0.000 2.504 58 Y HA 0.648 5.199 4.550 0.001 0.000 0.344 58 Y C -1.215 174.371 175.900 -0.522 0.000 1.023 58 Y CA -1.242 56.764 58.100 -0.157 0.000 1.020 58 Y CB 2.081 40.621 38.460 0.134 0.000 1.282 58 Y HN 0.717 nan 8.280 nan 0.000 0.454 59 Y N 0.359 120.803 120.300 0.240 0.000 2.524 59 Y HA 0.712 5.263 4.550 0.001 0.000 0.347 59 Y C 0.029 175.999 175.900 0.116 0.000 1.005 59 Y CA -1.572 56.537 58.100 0.014 0.000 1.025 59 Y CB 1.816 40.290 38.460 0.022 0.000 1.275 59 Y HN 0.739 nan 8.280 nan 0.000 0.460 60 A N 1.248 124.144 122.820 0.127 0.000 2.462 60 A HA 0.163 4.483 4.320 0.001 0.000 0.243 60 A C 1.355 179.047 177.584 0.180 0.000 1.076 60 A CA -0.086 52.112 52.037 0.269 0.000 0.773 60 A CB 0.323 19.439 19.000 0.195 0.000 1.010 60 A HN 0.969 nan 8.150 nan 0.000 0.493 61 E N 1.576 121.880 120.200 0.172 0.000 2.130 61 E HA -0.217 4.134 4.350 0.001 0.000 0.196 61 E C 2.017 178.633 176.600 0.027 0.000 0.998 61 E CA 2.383 58.843 56.400 0.099 0.000 0.806 61 E CB -0.168 29.586 29.700 0.091 0.000 0.738 61 E HN 0.820 nan 8.360 nan 0.000 0.459 62 S N -1.025 114.682 115.700 0.012 0.000 2.515 62 S HA -0.081 4.390 4.470 0.001 0.000 0.231 62 S C 1.688 176.191 174.600 -0.161 0.000 0.987 62 S CA 0.812 58.984 58.200 -0.047 0.000 0.936 62 S CB 0.126 63.313 63.200 -0.021 0.000 0.766 62 S HN 0.297 nan 8.310 nan 0.000 0.528 63 V N -2.953 116.826 119.914 -0.225 0.000 3.432 63 V HA 0.409 4.530 4.120 0.001 0.000 0.298 63 V C 0.116 175.989 176.094 -0.369 0.000 1.464 63 V CA -0.777 61.217 62.300 -0.509 0.000 1.046 63 V CB -0.541 30.738 31.823 -0.907 0.000 0.887 63 V HN 0.168 nan 8.190 nan 0.000 0.441 64 K N 1.956 122.241 120.400 -0.191 0.000 2.484 64 K HA 0.397 4.717 4.320 0.001 0.000 0.280 64 K C 1.348 177.817 176.600 -0.219 0.000 1.013 64 K CA 0.974 57.136 56.287 -0.208 0.000 1.029 64 K CB 0.453 32.916 32.500 -0.062 0.000 0.902 64 K HN 0.688 nan 8.250 nan 0.000 0.481 65 G N 2.872 111.507 108.800 -0.276 0.000 2.284 65 G HA2 -0.345 3.616 3.960 0.001 0.000 0.247 65 G HA3 -0.345 3.616 3.960 0.001 0.000 0.247 65 G C 0.955 175.777 174.900 -0.129 0.000 1.012 65 G CA 0.525 45.520 45.100 -0.175 0.000 0.618 65 G HN 0.623 nan 8.290 nan 0.000 0.521 66 K N -0.965 119.353 120.400 -0.137 0.000 2.276 66 K HA 0.367 4.687 4.320 0.001 0.000 0.198 66 K C 0.156 176.906 176.600 0.251 0.000 1.052 66 K CA 0.311 56.600 56.287 0.003 0.000 0.984 66 K CB 0.271 32.733 32.500 -0.063 0.000 0.836 66 K HN 0.229 nan 8.250 nan 0.000 0.490 67 F N 0.985 120.832 119.950 -0.172 0.000 2.450 67 F HA 0.351 4.879 4.527 0.001 0.000 0.332 67 F C 0.080 175.782 175.800 -0.163 0.000 1.093 67 F CA -1.235 56.694 58.000 -0.118 0.000 1.003 67 F CB 1.829 40.828 39.000 -0.002 0.000 1.151 67 F HN -0.312 nan 8.300 nan 0.000 0.474 68 T N 4.434 119.075 114.554 0.145 0.000 2.881 68 T HA 0.483 4.834 4.350 0.001 0.000 0.291 68 T C -0.450 174.397 174.700 0.244 0.000 0.990 68 T CA -0.393 61.823 62.100 0.193 0.000 0.976 68 T CB 1.547 70.457 68.868 0.071 0.000 0.970 68 T HN 0.488 nan 8.240 nan 0.000 0.438 69 I N 3.487 124.285 120.570 0.379 0.000 2.428 69 I HA 0.690 4.861 4.170 0.001 0.000 0.296 69 I C -0.135 176.121 176.117 0.231 0.000 0.985 69 I CA 0.021 61.498 61.300 0.295 0.000 1.260 69 I CB 0.880 39.043 38.000 0.272 0.000 1.389 69 I HN 0.842 nan 8.210 nan 0.000 0.484 70 S N 6.716 122.574 115.700 0.262 0.000 2.615 70 S HA 0.707 5.177 4.470 0.001 0.000 0.269 70 S C -1.092 173.679 174.600 0.285 0.000 1.161 70 S CA -1.097 57.218 58.200 0.191 0.000 0.817 70 S CB 2.050 65.325 63.200 0.125 0.000 1.131 70 S HN 0.867 nan 8.310 nan 0.000 0.467 71 R N -0.090 120.514 120.500 0.175 0.000 2.740 71 R HA 0.726 5.066 4.340 0.001 0.000 0.273 71 R C -2.205 174.189 176.300 0.157 0.000 0.998 71 R CA -0.705 55.541 56.100 0.244 0.000 0.900 71 R CB 1.611 32.078 30.300 0.279 0.000 1.223 71 R HN 0.575 nan 8.270 nan 0.000 0.466 72 D N 1.161 121.677 120.400 0.193 0.000 2.408 72 D HA 0.172 4.812 4.640 0.001 0.000 0.261 72 D C -0.333 175.992 176.300 0.043 0.000 1.190 72 D CA -0.405 53.660 54.000 0.107 0.000 0.910 72 D CB 1.330 42.228 40.800 0.163 0.000 1.097 72 D HN 0.490 nan 8.370 nan 0.000 0.522 73 D N 0.809 121.306 120.400 0.162 0.000 2.178 73 D HA -0.163 4.478 4.640 0.001 0.000 0.201 73 D C 1.946 178.301 176.300 0.092 0.000 0.980 73 D CA 1.070 55.225 54.000 0.258 0.000 0.842 73 D CB 0.148 41.147 40.800 0.332 0.000 0.948 73 D HN 0.491 nan 8.370 nan 0.000 0.472 74 S N -0.139 115.594 115.700 0.055 0.000 2.447 74 S HA -0.060 4.410 4.470 0.001 0.000 0.233 74 S C 1.559 176.139 174.600 -0.033 0.000 1.006 74 S CA 0.674 58.887 58.200 0.022 0.000 0.957 74 S CB -0.027 63.191 63.200 0.030 0.000 0.773 74 S HN 0.169 nan 8.310 nan 0.000 0.507 75 K N 0.578 120.925 120.400 -0.089 0.000 2.358 75 K HA 0.295 4.616 4.320 0.001 0.000 0.200 75 K C -0.138 176.282 176.600 -0.300 0.000 1.030 75 K CA 0.325 56.529 56.287 -0.138 0.000 1.097 75 K CB 0.387 32.839 32.500 -0.081 0.000 0.862 75 K HN 0.267 nan 8.250 nan 0.000 0.534 76 S N 1.423 116.831 115.700 -0.487 0.000 3.631 76 S HA -0.192 4.279 4.470 0.001 0.000 0.366 76 S C -0.234 173.551 174.600 -1.358 0.000 0.993 76 S CA 0.792 58.379 58.200 -1.023 0.000 1.167 76 S CB -1.067 61.875 63.200 -0.430 0.000 0.909 76 S HN 0.455 nan 8.310 nan 0.000 0.478 77 R N 0.012 119.784 120.500 -1.213 0.000 2.628 77 R HA 0.725 5.065 4.340 0.001 0.000 0.288 77 R C -1.178 174.821 176.300 -0.502 0.000 0.980 77 R CA -0.875 54.783 56.100 -0.737 0.000 0.891 77 R CB 0.948 30.933 30.300 -0.526 0.000 1.188 77 R HN 0.208 nan 8.270 nan 0.000 0.450 78 L N 3.835 124.869 121.223 -0.315 0.000 2.346 78 L HA 0.554 4.894 4.340 0.001 0.000 0.274 78 L C -1.767 175.038 176.870 -0.108 0.000 1.007 78 L CA -0.356 54.485 54.840 0.002 0.000 0.818 78 L CB 1.451 43.581 42.059 0.118 0.000 1.284 78 L HN 0.591 nan 8.230 nan 0.000 0.424 79 Y N 4.369 124.887 120.300 0.362 0.000 2.524 79 Y HA 0.698 5.248 4.550 0.001 0.000 0.344 79 Y C -0.901 175.154 175.900 0.259 0.000 1.012 79 Y CA -0.825 57.441 58.100 0.277 0.000 1.068 79 Y CB 2.017 40.534 38.460 0.095 0.000 1.249 79 Y HN 0.470 nan 8.280 nan 0.000 0.468 80 L N 2.713 123.937 121.223 0.001 0.000 2.376 80 L HA 0.519 4.859 4.340 0.001 0.000 0.275 80 L C -0.924 175.742 176.870 -0.341 0.000 0.987 80 L CA -0.594 54.032 54.840 -0.357 0.000 0.828 80 L CB 1.639 42.998 42.059 -1.167 0.000 1.249 80 L HN 0.696 nan 8.230 nan 0.000 0.409 81 Q N 4.173 123.846 119.800 -0.210 0.000 2.222 81 Q HA 0.885 5.226 4.340 0.001 0.000 0.252 81 Q C -1.808 174.022 176.000 -0.284 0.000 0.926 81 Q CA -0.134 55.544 55.803 -0.209 0.000 0.899 81 Q CB 1.384 30.059 28.738 -0.105 0.000 1.250 81 Q HN 0.717 nan 8.270 nan 0.000 0.441 82 L N 2.452 123.714 121.223 0.065 0.000 2.765 82 L HA 0.473 4.814 4.340 0.001 0.000 0.254 82 L C -1.168 175.744 176.870 0.068 0.000 0.939 82 L CA -0.934 53.962 54.840 0.093 0.000 0.949 82 L CB 1.679 43.776 42.059 0.063 0.000 1.521 82 L HN 0.620 nan 8.230 nan 0.000 0.434 83 R N -0.212 120.336 120.500 0.080 0.000 2.902 83 R HA 0.518 4.858 4.340 0.001 0.000 0.258 83 R C 0.918 177.267 176.300 0.081 0.000 1.071 83 R CA -0.224 55.914 56.100 0.064 0.000 1.024 83 R CB 1.007 31.336 30.300 0.049 0.000 1.184 83 R HN 0.796 nan 8.270 nan 0.000 0.492 84 T N -2.189 112.409 114.554 0.073 0.000 2.849 84 T HA -0.189 4.161 4.350 0.001 0.000 0.270 84 T C 1.212 175.970 174.700 0.096 0.000 1.066 84 T CA 1.662 63.814 62.100 0.087 0.000 1.130 84 T CB -0.146 68.769 68.868 0.079 0.000 0.864 84 T HN 0.746 nan 8.240 nan 0.000 0.481 85 E N 1.326 121.578 120.200 0.086 0.000 2.338 85 E HA -0.142 4.209 4.350 0.001 0.000 0.197 85 E C 1.085 177.756 176.600 0.119 0.000 1.007 85 E CA 1.084 57.536 56.400 0.087 0.000 0.849 85 E CB -0.298 29.440 29.700 0.063 0.000 0.774 85 E HN 0.481 nan 8.360 nan 0.000 0.506 86 D N 1.362 121.855 120.400 0.154 0.000 2.340 86 D HA 0.003 4.644 4.640 0.001 0.000 0.220 86 D C 0.004 176.483 176.300 0.299 0.000 1.039 86 D CA 0.357 54.511 54.000 0.256 0.000 0.866 86 D CB 0.145 41.132 40.800 0.312 0.000 0.913 86 D HN 0.055 nan 8.370 nan 0.000 0.523 87 T N 0.938 115.612 114.554 0.201 0.000 2.905 87 T HA 0.389 4.739 4.350 0.001 0.000 0.299 87 T C 0.636 175.457 174.700 0.202 0.000 1.024 87 T CA 0.336 62.548 62.100 0.187 0.000 1.151 87 T CB 1.090 70.036 68.868 0.130 0.000 0.987 87 T HN 0.245 nan 8.240 nan 0.000 0.535 88 G N 1.868 110.810 108.800 0.238 0.000 2.356 88 G HA2 0.436 4.396 3.960 0.001 0.000 0.294 88 G HA3 0.436 4.396 3.960 0.001 0.000 0.294 88 G C -1.814 173.170 174.900 0.140 0.000 1.423 88 G CA -0.985 44.185 45.100 0.117 0.000 0.806 88 G HN 0.540 nan 8.290 nan 0.000 0.527 89 I N 0.717 121.289 120.570 0.004 0.000 2.342 89 I HA 0.362 4.532 4.170 0.001 0.000 0.291 89 I C -0.791 175.232 176.117 -0.157 0.000 1.010 89 I CA -1.164 60.092 61.300 -0.073 0.000 1.308 89 I CB 0.464 38.352 38.000 -0.187 0.000 1.400 89 I HN 0.339 nan 8.210 nan 0.000 0.488 90 Y N 6.429 126.659 120.300 -0.118 0.000 2.331 90 Y HA 0.408 4.959 4.550 0.001 0.000 0.338 90 Y C -0.380 175.612 175.900 0.153 0.000 0.976 90 Y CA -0.416 57.737 58.100 0.089 0.000 1.137 90 Y CB 1.014 39.495 38.460 0.036 0.000 1.172 90 Y HN 0.340 nan 8.280 nan 0.000 0.478 91 Y N 1.171 121.772 120.300 0.503 0.000 2.360 91 Y HA 0.406 4.956 4.550 0.001 0.000 0.337 91 Y C 0.115 176.178 175.900 0.272 0.000 1.039 91 Y CA -1.079 57.275 58.100 0.422 0.000 1.109 91 Y CB 1.042 39.798 38.460 0.494 0.000 1.201 91 Y HN 0.499 nan 8.280 nan 0.000 0.458 92 c N 4.258 122.900 118.600 0.070 0.000 2.585 92 c HA 0.255 4.826 4.570 0.001 0.000 0.406 92 c C -0.226 173.848 174.090 -0.027 0.000 1.312 92 c CA -0.429 55.691 56.329 -0.347 0.000 1.924 92 c CB -1.567 40.652 42.510 -0.485 0.000 2.578 92 c HN 0.619 nan 8.230 nan 0.000 0.580 93 F N 4.745 124.494 119.950 -0.336 0.000 2.553 93 F HA 0.567 5.095 4.527 0.001 0.000 0.335 93 F C -1.011 174.609 175.800 -0.301 0.000 1.148 93 F CA -1.316 56.386 58.000 -0.498 0.000 0.963 93 F CB 0.559 39.102 39.000 -0.762 0.000 1.217 93 F HN 0.319 nan 8.300 nan 0.000 0.441 94 L N 8.702 129.594 121.223 -0.553 0.000 2.312 94 L HA 0.397 4.737 4.340 0.001 0.000 0.287 94 L C -2.217 174.137 176.870 -0.861 0.000 1.091 94 L CA -1.765 52.785 54.840 -0.484 0.000 0.846 94 L CB -0.054 41.903 42.059 -0.171 0.000 1.219 94 L HN 0.391 nan 8.230 nan 0.000 0.439 95 P HA 0.208 nan 4.420 nan 0.000 0.271 95 P C -0.339 176.699 177.300 -0.436 0.000 1.220 95 P CA -0.087 62.441 63.100 -0.953 0.000 0.768 95 P CB 0.768 32.236 31.700 -0.388 0.000 0.848 102 Y N -0.211 120.049 120.300 -0.066 0.000 2.425 102 Y HA 0.545 5.096 4.550 0.001 0.000 0.344 102 Y C -0.794 175.115 175.900 0.015 0.000 0.969 102 Y CA -0.955 57.154 58.100 0.016 0.000 1.052 102 Y CB 1.335 39.740 38.460 -0.092 0.000 1.215 102 Y HN -0.242 nan 8.280 nan 0.000 0.451 103 W N 0.912 122.376 121.300 0.273 0.000 2.761 103 W HA 0.707 5.368 4.660 0.001 0.000 0.340 103 W C 0.460 177.086 176.519 0.179 0.000 1.072 103 W CA -0.950 56.525 57.345 0.216 0.000 1.215 103 W CB 1.678 31.160 29.460 0.037 0.000 1.420 103 W HN 0.730 nan 8.180 nan 0.000 0.519 104 G N 0.880 109.952 108.800 0.454 0.000 2.508 104 G HA2 0.180 4.141 3.960 0.001 0.000 0.278 104 G HA3 0.180 4.141 3.960 0.001 0.000 0.278 104 G C 0.573 175.738 174.900 0.440 0.000 1.389 104 G CA -0.277 45.034 45.100 0.351 0.000 1.050 104 G HN 0.529 nan 8.290 nan 0.000 0.522 105 Q N -0.586 119.399 119.800 0.307 0.000 2.408 105 Q HA 0.294 4.634 4.340 0.001 0.000 0.205 105 Q C 0.785 176.922 176.000 0.228 0.000 0.919 105 Q CA 0.978 56.941 55.803 0.267 0.000 0.932 105 Q CB 0.034 28.857 28.738 0.141 0.000 1.058 105 Q HN 1.736 nan 8.270 nan 0.000 0.517 106 G N 0.591 109.475 108.800 0.140 0.000 2.719 106 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 106 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 106 G C -1.048 173.816 174.900 -0.060 0.000 1.201 106 G CA -0.092 44.859 45.100 -0.249 0.000 0.768 106 G HN 0.310 nan 8.290 nan 0.000 0.629 107 T N -0.028 114.517 114.554 -0.014 0.000 2.886 107 T HA 0.695 5.045 4.350 0.001 0.000 0.292 107 T C 0.226 174.931 174.700 0.009 0.000 1.012 107 T CA 0.565 62.669 62.100 0.006 0.000 0.982 107 T CB 1.550 70.440 68.868 0.036 0.000 1.018 107 T HN 1.634 nan 8.240 nan 0.000 0.451 108 S N 2.981 118.667 115.700 -0.023 0.000 2.525 108 S HA 0.682 5.153 4.470 0.001 0.000 0.278 108 S C -0.735 173.850 174.600 -0.025 0.000 1.234 108 S CA -0.477 57.720 58.200 -0.005 0.000 1.058 108 S CB 0.464 63.638 63.200 -0.042 0.000 0.983 108 S HN 0.584 nan 8.310 nan 0.000 0.495 109 V N 4.958 124.885 119.914 0.021 0.000 2.443 109 V HA 0.418 4.538 4.120 0.001 0.000 0.293 109 V C -0.214 175.887 176.094 0.012 0.000 1.021 109 V CA -0.631 61.635 62.300 -0.057 0.000 0.848 109 V CB 1.948 33.640 31.823 -0.218 0.000 0.998 109 V HN 0.958 nan 8.190 nan 0.000 0.424 110 T N 4.644 119.186 114.554 -0.020 0.000 2.771 110 T HA 0.550 4.901 4.350 0.001 0.000 0.281 110 T C -0.328 174.395 174.700 0.039 0.000 0.982 110 T CA -0.347 61.762 62.100 0.014 0.000 0.978 110 T CB 1.534 70.378 68.868 -0.040 0.000 0.930 110 T HN 0.332 nan 8.240 nan 0.000 0.447 111 V N 3.344 123.304 119.914 0.077 0.000 2.334 111 V HA 0.750 4.871 4.120 0.001 0.000 0.281 111 V C 0.025 176.188 176.094 0.116 0.000 1.016 111 V CA -0.454 61.894 62.300 0.080 0.000 0.832 111 V CB 1.067 32.936 31.823 0.077 0.000 0.999 111 V HN 0.923 nan 8.190 nan 0.000 0.439 112 S N 2.766 118.543 115.700 0.128 0.000 2.547 112 S HA 0.399 4.870 4.470 0.001 0.000 0.270 112 S C 0.611 175.279 174.600 0.113 0.000 1.150 112 S CA 0.151 58.447 58.200 0.160 0.000 0.850 112 S CB 2.187 65.578 63.200 0.319 0.000 1.118 112 S HN 0.896 nan 8.310 nan 0.000 0.461 113 S N 1.823 117.564 115.700 0.069 0.000 2.575 113 S HA 0.508 4.979 4.470 0.001 0.000 0.215 113 S C 0.808 175.408 174.600 -0.000 0.000 0.966 113 S CA 0.166 58.385 58.200 0.032 0.000 0.911 113 S CB -0.136 63.071 63.200 0.010 0.000 0.780 113 S HN 1.087 nan 8.310 nan 0.000 0.514 114 A N 1.451 124.259 122.820 -0.020 0.000 2.313 114 A HA 0.684 5.004 4.320 0.001 0.000 0.261 114 A C 0.028 177.620 177.584 0.013 0.000 1.090 114 A CA -0.426 51.516 52.037 -0.158 0.000 0.807 114 A CB 0.325 18.935 19.000 -0.649 0.000 1.055 114 A HN 0.275 nan 8.150 nan 0.000 0.492 115 K N 0.419 120.810 120.400 -0.016 0.000 2.123 115 K HA 0.498 4.819 4.320 0.001 0.000 0.259 115 K C -0.188 176.571 176.600 0.265 0.000 0.960 115 K CA -0.133 56.220 56.287 0.111 0.000 0.872 115 K CB 1.290 33.822 32.500 0.053 0.000 1.079 115 K HN 0.643 nan 8.250 nan 0.000 0.440 116 T N 2.212 116.933 114.554 0.278 0.000 2.902 116 T HA 0.192 4.542 4.350 0.001 0.000 0.301 116 T C -0.290 174.569 174.700 0.264 0.000 1.012 116 T CA 0.258 62.548 62.100 0.317 0.000 1.151 116 T CB 0.155 69.141 68.868 0.196 0.000 0.946 116 T HN 0.432 nan 8.240 nan 0.000 0.542 117 T N 6.307 121.057 114.554 0.327 0.000 2.921 117 T HA 0.495 4.845 4.350 0.001 0.000 0.297 117 T C -2.573 172.265 174.700 0.230 0.000 1.013 117 T CA -1.194 61.042 62.100 0.227 0.000 0.990 117 T CB 2.098 71.076 68.868 0.184 0.000 1.023 117 T HN 0.341 nan 8.240 nan 0.000 0.447 118 P HA 0.399 nan 4.420 nan 0.000 0.279 118 P C -2.817 174.474 177.300 -0.014 0.000 1.252 118 P CA -1.975 61.177 63.100 0.088 0.000 0.811 118 P CB -0.067 31.694 31.700 0.103 0.000 1.035 119 P HA 0.111 nan 4.420 nan 0.000 0.272 119 P C -0.390 176.838 177.300 -0.121 0.000 1.223 119 P CA 0.095 63.130 63.100 -0.108 0.000 0.784 119 P CB 0.345 31.865 31.700 -0.300 0.000 0.923 120 S N 0.722 116.329 115.700 -0.155 0.000 2.442 120 S HA 0.384 4.855 4.470 0.001 0.000 0.297 120 S C -0.064 174.210 174.600 -0.543 0.000 1.131 120 S CA -0.592 57.408 58.200 -0.334 0.000 1.092 120 S CB 0.654 63.644 63.200 -0.350 0.000 0.998 120 S HN 0.170 nan 8.310 nan 0.000 0.478 121 V N 4.539 124.152 119.914 -0.503 0.000 2.417 121 V HA 0.475 4.595 4.120 0.001 0.000 0.291 121 V C -1.319 174.531 176.094 -0.407 0.000 1.024 121 V CA -0.676 61.385 62.300 -0.399 0.000 0.861 121 V CB 0.715 32.408 31.823 -0.216 0.000 0.985 121 V HN 0.768 nan 8.190 nan 0.000 0.436 122 Y N 5.440 125.755 120.300 0.025 0.000 2.409 122 Y HA 0.575 5.125 4.550 0.001 0.000 0.343 122 Y C -2.270 173.661 175.900 0.052 0.000 0.973 122 Y CA -3.257 54.866 58.100 0.038 0.000 1.064 122 Y CB 1.972 40.457 38.460 0.042 0.000 1.207 122 Y HN 0.417 nan 8.280 nan 0.000 0.452 123 P HA 0.258 nan 4.420 nan 0.000 0.279 123 P C -0.938 176.458 177.300 0.160 0.000 1.239 123 P CA -0.191 63.015 63.100 0.177 0.000 0.789 123 P CB 1.434 33.232 31.700 0.163 0.000 0.933 124 L N 2.533 123.842 121.223 0.143 0.000 2.313 124 L HA 0.600 4.940 4.340 0.001 0.000 0.273 124 L C 0.432 177.322 176.870 0.033 0.000 1.028 124 L CA -0.571 54.325 54.840 0.093 0.000 0.871 124 L CB 1.036 43.153 42.059 0.097 0.000 1.242 124 L HN 0.382 nan 8.230 nan 0.000 0.434 125 A N 4.314 127.162 122.820 0.046 0.000 2.355 125 A HA 0.900 5.220 4.320 0.001 0.000 0.324 125 A C -2.520 175.093 177.584 0.048 0.000 1.117 125 A CA -1.556 50.499 52.037 0.032 0.000 0.785 125 A CB 0.807 19.912 19.000 0.175 0.000 1.254 125 A HN 0.407 nan 8.150 nan 0.000 0.453 126 P HA 0.295 nan 4.420 nan 0.000 0.267 126 P C 0.647 178.004 177.300 0.095 0.000 1.205 126 P CA 0.353 63.490 63.100 0.061 0.000 0.765 126 P CB 0.723 32.473 31.700 0.083 0.000 0.828 137 M N 2.284 121.889 119.600 0.008 0.000 2.664 137 M HA 0.703 5.183 4.480 0.001 0.000 0.314 137 M C -0.700 175.599 176.300 -0.001 0.000 1.200 137 M CA -0.815 54.483 55.300 -0.003 0.000 0.916 137 M CB 1.406 33.996 32.600 -0.018 0.000 1.717 137 M HN 0.195 nan 8.290 nan 0.000 0.470 138 V N 1.128 121.030 119.914 -0.020 0.000 2.604 138 V HA 0.650 4.770 4.120 0.001 0.000 0.305 138 V C -0.809 175.204 176.094 -0.135 0.000 1.043 138 V CA -0.141 62.131 62.300 -0.046 0.000 0.888 138 V CB 2.198 34.027 31.823 0.010 0.000 0.995 138 V HN 0.941 nan 8.190 nan 0.000 0.429 139 T N 8.246 122.716 114.554 -0.140 0.000 2.767 139 T HA 0.651 5.002 4.350 0.001 0.000 0.284 139 T C -0.304 174.244 174.700 -0.255 0.000 0.973 139 T CA -0.113 61.882 62.100 -0.175 0.000 0.996 139 T CB 0.874 69.692 68.868 -0.083 0.000 0.927 139 T HN 0.552 nan 8.240 nan 0.000 0.456 140 L N 1.690 122.700 121.223 -0.355 0.000 2.260 140 L HA 0.997 5.338 4.340 0.001 0.000 0.265 140 L C 0.699 177.444 176.870 -0.208 0.000 1.015 140 L CA -1.005 53.616 54.840 -0.366 0.000 0.826 140 L CB 1.874 43.586 42.059 -0.578 0.000 1.373 140 L HN 0.801 nan 8.230 nan 0.000 0.450 141 G N -1.164 107.637 108.800 0.001 0.000 2.550 141 G HA2 0.510 4.471 3.960 0.001 0.000 0.293 141 G HA3 0.510 4.471 3.960 0.001 0.000 0.293 141 G C -2.298 172.868 174.900 0.443 0.000 1.402 141 G CA -0.363 44.906 45.100 0.281 0.000 0.784 141 G HN 0.573 nan 8.290 nan 0.000 0.482 142 c N -0.195 118.667 118.600 0.436 0.000 2.441 142 c HA 0.702 5.273 4.570 0.001 0.000 0.318 142 c C -0.304 173.892 174.090 0.176 0.000 1.222 142 c CA -0.570 55.884 56.329 0.209 0.000 1.474 142 c CB 0.668 43.174 42.510 -0.007 0.000 2.125 142 c HN 0.762 nan 8.230 nan 0.000 0.479 143 L N 4.817 126.139 121.223 0.164 0.000 2.275 143 L HA 0.712 5.053 4.340 0.001 0.000 0.288 143 L C -0.580 176.345 176.870 0.092 0.000 1.046 143 L CA 0.275 55.216 54.840 0.168 0.000 0.805 143 L CB 1.192 43.395 42.059 0.240 0.000 1.193 143 L HN 0.501 nan 8.230 nan 0.000 0.426 144 V N 5.829 125.797 119.914 0.090 0.000 2.326 144 V HA 0.515 4.635 4.120 0.001 0.000 0.281 144 V C -0.139 176.060 176.094 0.175 0.000 1.015 144 V CA -0.683 61.638 62.300 0.034 0.000 0.823 144 V CB 1.157 32.973 31.823 -0.011 0.000 1.009 144 V HN 0.770 nan 8.190 nan 0.000 0.436 145 K N 2.524 122.992 120.400 0.112 0.000 2.385 145 K HA 0.685 5.005 4.320 0.001 0.000 0.248 145 K C 0.749 177.445 176.600 0.160 0.000 0.955 145 K CA 0.098 56.485 56.287 0.166 0.000 0.816 145 K CB 1.955 34.569 32.500 0.190 0.000 1.250 145 K HN 0.839 nan 8.250 nan 0.000 0.434 146 G N 1.762 110.630 108.800 0.115 0.000 2.143 146 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 146 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 146 G C -0.688 174.281 174.900 0.114 0.000 0.991 146 G CA 0.962 46.112 45.100 0.082 0.000 0.689 146 G HN 0.594 nan 8.290 nan 0.000 0.522 147 Y N -1.633 118.701 120.300 0.055 0.000 2.496 147 Y HA 0.866 5.416 4.550 0.001 0.000 0.331 147 Y C -0.534 175.541 175.900 0.292 0.000 1.140 147 Y CA -3.085 55.034 58.100 0.030 0.000 1.166 147 Y CB 1.430 39.718 38.460 -0.288 0.000 1.249 147 Y HN 0.386 nan 8.280 nan 0.000 0.479 148 F N 4.002 124.091 119.950 0.231 0.000 2.628 148 F HA 0.636 5.164 4.527 0.001 0.000 0.309 148 F C -2.950 173.106 175.800 0.427 0.000 1.108 148 F CA -2.304 55.882 58.000 0.311 0.000 0.971 148 F CB 2.411 41.506 39.000 0.158 0.000 1.279 148 F HN 0.464 nan 8.300 nan 0.000 0.441 149 P HA 0.186 nan 4.420 nan 0.000 0.282 149 P C -0.890 176.360 177.300 -0.084 0.000 1.287 149 P CA -0.256 62.385 63.100 -0.764 0.000 0.792 149 P CB 1.020 32.239 31.700 -0.802 0.000 1.163 150 E N 0.477 120.469 120.200 -0.346 0.000 2.408 150 E HA 0.155 4.505 4.350 0.001 0.000 0.259 150 E C -1.755 174.773 176.600 -0.119 0.000 1.110 150 E CA -0.914 55.339 56.400 -0.245 0.000 0.929 150 E CB -0.271 29.131 29.700 -0.495 0.000 0.971 150 E HN 0.421 nan 8.360 nan 0.000 0.438 151 P HA 0.196 nan 4.420 nan 0.000 0.283 151 P C -0.648 176.655 177.300 0.005 0.000 1.271 151 P CA -0.508 62.568 63.100 -0.041 0.000 0.841 151 P CB 1.197 32.864 31.700 -0.055 0.000 1.122 152 V N -2.107 117.753 119.914 -0.090 0.000 2.769 152 V HA 0.835 4.955 4.120 0.001 0.000 0.312 152 V C -0.107 175.916 176.094 -0.117 0.000 1.058 152 V CA -0.713 61.484 62.300 -0.171 0.000 0.952 152 V CB 1.220 32.771 31.823 -0.452 0.000 1.019 152 V HN 0.736 nan 8.190 nan 0.000 0.445 153 T N 0.372 114.860 114.554 -0.111 0.000 2.792 153 T HA 0.780 5.130 4.350 0.001 0.000 0.280 153 T C -0.597 174.029 174.700 -0.124 0.000 0.990 153 T CA -0.632 61.413 62.100 -0.091 0.000 0.960 153 T CB 1.271 70.099 68.868 -0.067 0.000 0.939 153 T HN 0.817 nan 8.240 nan 0.000 0.439 154 V N 3.852 123.694 119.914 -0.120 0.000 2.513 154 V HA 0.795 4.916 4.120 0.001 0.000 0.299 154 V C 0.589 176.575 176.094 -0.180 0.000 1.035 154 V CA -0.634 61.552 62.300 -0.190 0.000 0.889 154 V CB 1.678 33.392 31.823 -0.183 0.000 0.988 154 V HN 1.278 nan 8.190 nan 0.000 0.440 155 T N -0.067 114.322 114.554 -0.274 0.000 2.864 155 T HA 0.730 5.080 4.350 0.001 0.000 0.289 155 T C -1.483 172.971 174.700 -0.409 0.000 1.082 155 T CA -0.784 61.202 62.100 -0.189 0.000 1.009 155 T CB 1.875 70.694 68.868 -0.082 0.000 1.234 155 T HN 0.468 nan 8.240 nan 0.000 0.526 156 W N 0.760 122.046 121.300 -0.024 0.000 2.683 156 W HA 0.538 5.198 4.660 0.001 0.000 0.329 156 W C -0.298 176.214 176.519 -0.011 0.000 1.037 156 W CA -0.446 56.888 57.345 -0.019 0.000 1.232 156 W CB 1.103 30.545 29.460 -0.029 0.000 1.390 156 W HN 0.802 nan 8.180 nan 0.000 0.465 157 N N 2.111 120.931 118.700 0.199 0.000 2.705 157 N HA -0.238 4.503 4.740 0.001 0.000 0.255 157 N C 0.231 175.782 175.510 0.068 0.000 1.008 157 N CA 1.664 54.788 53.050 0.123 0.000 0.742 157 N CB -1.638 36.933 38.487 0.140 0.000 0.906 157 N HN 0.542 nan 8.380 nan 0.000 0.541 158 S N -2.692 113.022 115.700 0.025 0.000 3.473 158 S HA -0.167 4.303 4.470 0.001 0.000 0.339 158 S C 1.409 176.019 174.600 0.017 0.000 1.148 158 S CA 1.932 60.134 58.200 0.004 0.000 0.969 158 S CB -1.500 61.703 63.200 0.006 0.000 0.936 158 S HN 1.655 nan 8.310 nan 0.000 0.530 159 G N -0.980 107.843 108.800 0.039 0.000 2.194 159 G HA2 -0.302 3.659 3.960 0.001 0.000 0.236 159 G HA3 -0.302 3.659 3.960 0.001 0.000 0.236 159 G C 0.794 175.725 174.900 0.052 0.000 0.987 159 G CA 0.592 45.718 45.100 0.043 0.000 0.635 159 G HN 0.781 nan 8.290 nan 0.000 0.520 160 S N -0.472 115.263 115.700 0.058 0.000 2.428 160 S HA 0.211 4.681 4.470 0.001 0.000 0.230 160 S C 1.069 175.704 174.600 0.058 0.000 1.014 160 S CA 0.460 58.691 58.200 0.052 0.000 0.957 160 S CB 0.040 63.270 63.200 0.051 0.000 0.784 160 S HN 0.433 nan 8.310 nan 0.000 0.499 161 L N 2.401 123.681 121.223 0.095 0.000 2.287 161 L HA 0.243 4.583 4.340 0.001 0.000 0.280 161 L C 0.842 177.761 176.870 0.082 0.000 1.055 161 L CA -0.336 54.552 54.840 0.080 0.000 0.863 161 L CB 0.946 43.078 42.059 0.121 0.000 1.245 161 L HN 0.255 nan 8.230 nan 0.000 0.432 162 S N -0.444 115.271 115.700 0.025 0.000 2.539 162 S HA 0.102 4.572 4.470 0.001 0.000 0.226 162 S C 0.852 175.426 174.600 -0.042 0.000 1.054 162 S CA -0.275 57.933 58.200 0.012 0.000 0.910 162 S CB 0.496 63.702 63.200 0.011 0.000 0.818 162 S HN 0.414 nan 8.310 nan 0.000 0.490 163 S N 0.791 116.454 115.700 -0.062 0.000 2.584 163 S HA 0.515 4.986 4.470 0.001 0.000 0.273 163 S C 1.127 175.633 174.600 -0.157 0.000 1.311 163 S CA 0.502 58.646 58.200 -0.094 0.000 1.034 163 S CB 0.340 63.498 63.200 -0.070 0.000 0.939 163 S HN 1.437 nan 8.310 nan 0.000 0.513 164 G N 1.892 110.573 108.800 -0.199 0.000 2.198 164 G HA2 -0.192 3.769 3.960 0.001 0.000 0.260 164 G HA3 -0.192 3.769 3.960 0.001 0.000 0.260 164 G C -0.123 174.536 174.900 -0.402 0.000 1.025 164 G CA 0.296 45.232 45.100 -0.274 0.000 0.769 164 G HN 0.809 nan 8.290 nan 0.000 0.507 165 V N 1.837 121.506 119.914 -0.408 0.000 2.435 165 V HA 0.603 4.723 4.120 0.001 0.000 0.290 165 V C -0.100 175.721 176.094 -0.454 0.000 1.030 165 V CA -0.975 61.110 62.300 -0.358 0.000 0.881 165 V CB 1.704 33.448 31.823 -0.130 0.000 0.983 165 V HN 0.372 nan 8.190 nan 0.000 0.445 166 H N 2.087 121.071 119.070 -0.143 0.000 2.609 166 H HA 0.472 5.029 4.556 0.001 0.000 0.344 166 H C -0.608 174.519 175.328 -0.335 0.000 1.040 166 H CA -0.442 55.417 56.048 -0.315 0.000 1.216 166 H CB 2.161 31.610 29.762 -0.522 0.000 1.529 166 H HN 0.524 nan 8.280 nan 0.000 0.519 167 T N 4.746 119.189 114.554 -0.185 0.000 2.770 167 T HA 0.315 4.665 4.350 0.001 0.000 0.283 167 T C 0.149 174.740 174.700 -0.180 0.000 0.988 167 T CA -0.566 61.484 62.100 -0.084 0.000 0.957 167 T CB 0.185 69.075 68.868 0.037 0.000 0.930 167 T HN 0.182 nan 8.240 nan 0.000 0.443 168 F N 3.671 123.687 119.950 0.111 0.000 2.389 168 F HA 0.389 4.917 4.527 0.001 0.000 0.337 168 F C -1.639 174.208 175.800 0.080 0.000 1.112 168 F CA -2.361 55.689 58.000 0.083 0.000 1.192 168 F CB -0.007 39.038 39.000 0.075 0.000 1.185 168 F HN 0.328 nan 8.300 nan 0.000 0.552 169 P HA 0.118 nan 4.420 nan 0.000 0.267 169 P C -0.840 176.574 177.300 0.190 0.000 1.200 169 P CA -0.250 62.946 63.100 0.161 0.000 0.772 169 P CB 0.436 32.216 31.700 0.133 0.000 0.855 170 A N 2.387 125.307 122.820 0.166 0.000 2.351 170 A HA 0.453 4.773 4.320 0.001 0.000 0.257 170 A C -0.360 177.381 177.584 0.262 0.000 1.087 170 A CA -0.213 51.955 52.037 0.220 0.000 0.798 170 A CB 0.244 19.341 19.000 0.163 0.000 1.033 170 A HN 0.368 nan 8.150 nan 0.000 0.488 171 V N 2.469 122.547 119.914 0.274 0.000 2.540 171 V HA 0.366 4.487 4.120 0.001 0.000 0.302 171 V C -0.572 175.591 176.094 0.116 0.000 1.035 171 V CA -0.561 61.851 62.300 0.188 0.000 0.873 171 V CB 1.434 33.316 31.823 0.098 0.000 0.992 171 V HN 0.818 nan 8.190 nan 0.000 0.428 172 L N 4.593 125.785 121.223 -0.052 0.000 2.276 172 L HA 0.624 4.965 4.340 0.001 0.000 0.286 172 L C -0.306 176.429 176.870 -0.224 0.000 1.061 172 L CA 0.520 55.094 54.840 -0.442 0.000 0.807 172 L CB 1.183 42.912 42.059 -0.550 0.000 1.177 172 L HN 0.862 nan 8.230 nan 0.000 0.429 173 Q N 3.301 122.968 119.800 -0.222 0.000 2.263 173 Q HA 0.432 4.773 4.340 0.001 0.000 0.266 173 Q C -0.587 175.327 176.000 -0.144 0.000 1.002 173 Q CA -0.242 55.478 55.803 -0.138 0.000 0.790 173 Q CB 1.493 30.182 28.738 -0.080 0.000 1.272 173 Q HN 0.781 nan 8.270 nan 0.000 0.435 174 S N 4.001 119.623 115.700 -0.130 0.000 3.749 174 S HA -0.196 4.275 4.470 0.001 0.000 0.348 174 S C 0.314 174.816 174.600 -0.162 0.000 1.045 174 S CA 1.155 59.282 58.200 -0.121 0.000 1.051 174 S CB -1.306 61.842 63.200 -0.086 0.000 0.898 174 S HN 1.114 nan 8.310 nan 0.000 0.472 175 D N -1.440 118.826 120.400 -0.223 0.000 2.911 175 D HA -0.214 4.426 4.640 0.001 0.000 0.199 175 D C -0.271 175.845 176.300 -0.305 0.000 1.041 175 D CA 1.747 55.553 54.000 -0.323 0.000 1.013 175 D CB -1.020 39.593 40.800 -0.312 0.000 1.093 175 D HN 0.649 nan 8.370 nan 0.000 0.431 176 L N 0.251 121.328 121.223 -0.243 0.000 2.371 176 L HA 0.524 4.865 4.340 0.001 0.000 0.262 176 L C -0.433 176.240 176.870 -0.328 0.000 1.006 176 L CA -0.994 53.740 54.840 -0.176 0.000 0.818 176 L CB 1.712 43.719 42.059 -0.087 0.000 1.354 176 L HN -0.169 nan 8.230 nan 0.000 0.415 177 Y N -0.184 119.918 120.300 -0.330 0.000 2.419 177 Y HA 0.548 5.099 4.550 0.001 0.000 0.328 177 Y C 0.222 175.886 175.900 -0.393 0.000 1.162 177 Y CA -0.359 57.455 58.100 -0.477 0.000 1.174 177 Y CB 2.205 40.092 38.460 -0.955 0.000 1.228 177 Y HN 0.366 nan 8.280 nan 0.000 0.473 178 T N 4.663 119.253 114.554 0.059 0.000 2.881 178 T HA 0.651 5.002 4.350 0.001 0.000 0.290 178 T C -1.374 173.465 174.700 0.232 0.000 1.000 178 T CA -0.663 61.529 62.100 0.154 0.000 0.978 178 T CB 0.891 69.820 68.868 0.102 0.000 0.997 178 T HN 0.474 nan 8.240 nan 0.000 0.443 179 L N 0.530 121.926 121.223 0.288 0.000 2.403 179 L HA 1.038 5.378 4.340 0.001 0.000 0.253 179 L C -0.463 176.538 176.870 0.217 0.000 1.045 179 L CA -0.911 54.079 54.840 0.250 0.000 0.845 179 L CB 1.809 44.026 42.059 0.262 0.000 1.447 179 L HN 0.628 nan 8.230 nan 0.000 0.411 180 S N -0.384 115.472 115.700 0.261 0.000 2.599 180 S HA 0.894 5.364 4.470 0.001 0.000 0.287 180 S C -0.713 174.148 174.600 0.435 0.000 1.105 180 S CA -0.421 57.950 58.200 0.285 0.000 0.899 180 S CB 1.512 64.829 63.200 0.196 0.000 1.100 180 S HN 1.108 nan 8.310 nan 0.000 0.482 181 S N 0.787 116.730 115.700 0.406 0.000 2.536 181 S HA 0.782 5.253 4.470 0.001 0.000 0.287 181 S C -0.800 174.113 174.600 0.521 0.000 1.101 181 S CA -0.430 58.050 58.200 0.467 0.000 0.950 181 S CB 1.293 64.760 63.200 0.444 0.000 1.056 181 S HN 1.408 nan 8.310 nan 0.000 0.481 182 S N 2.780 118.708 115.700 0.380 0.000 2.513 182 S HA 0.823 5.293 4.470 0.001 0.000 0.299 182 S C -0.947 173.531 174.600 -0.203 0.000 1.087 182 S CA -0.685 57.603 58.200 0.147 0.000 1.012 182 S CB 1.529 64.882 63.200 0.255 0.000 1.044 182 S HN 0.936 nan 8.310 nan 0.000 0.485 183 V N 2.293 121.869 119.914 -0.564 0.000 2.709 183 V HA 0.749 4.869 4.120 0.001 0.000 0.308 183 V C -0.916 174.891 176.094 -0.479 0.000 1.062 183 V CA -0.095 61.758 62.300 -0.745 0.000 0.901 183 V CB 2.242 33.186 31.823 -1.466 0.000 1.003 183 V HN 1.132 nan 8.190 nan 0.000 0.425 184 T N 6.106 120.457 114.554 -0.338 0.000 2.807 184 T HA 0.703 5.053 4.350 0.001 0.000 0.279 184 T C -0.560 174.023 174.700 -0.195 0.000 0.993 184 T CA -0.284 61.681 62.100 -0.224 0.000 0.970 184 T CB 1.373 70.161 68.868 -0.133 0.000 0.950 184 T HN 1.093 nan 8.240 nan 0.000 0.441 185 V N 1.314 121.135 119.914 -0.155 0.000 3.102 185 V HA 0.813 4.934 4.120 0.001 0.000 0.312 185 V C -3.091 172.981 176.094 -0.036 0.000 1.135 185 V CA -3.432 58.812 62.300 -0.093 0.000 1.022 185 V CB 1.683 33.458 31.823 -0.080 0.000 1.056 185 V HN 0.480 nan 8.190 nan 0.000 0.436 186 P HA 0.239 nan 4.420 nan 0.000 0.267 186 P C 0.778 178.108 177.300 0.051 0.000 1.205 186 P CA 0.304 63.413 63.100 0.015 0.000 0.765 186 P CB 0.856 32.565 31.700 0.015 0.000 0.828 187 S N 1.578 117.312 115.700 0.056 0.000 2.440 187 S HA -0.161 4.309 4.470 0.001 0.000 0.238 187 S C 1.781 176.440 174.600 0.099 0.000 1.010 187 S CA 1.706 59.964 58.200 0.097 0.000 0.972 187 S CB -0.772 62.473 63.200 0.076 0.000 0.774 187 S HN 0.680 nan 8.310 nan 0.000 0.501 188 S N 1.524 117.262 115.700 0.063 0.000 2.515 188 S HA -0.080 4.391 4.470 0.001 0.000 0.231 188 S C 1.697 176.331 174.600 0.056 0.000 0.987 188 S CA 1.186 59.414 58.200 0.047 0.000 0.936 188 S CB -0.748 62.469 63.200 0.030 0.000 0.766 188 S HN 0.682 nan 8.310 nan 0.000 0.528 189 T N -4.157 110.449 114.554 0.088 0.000 3.069 189 T HA 0.258 4.609 4.350 0.001 0.000 0.252 189 T C -0.326 174.483 174.700 0.181 0.000 1.053 189 T CA -0.613 61.548 62.100 0.101 0.000 0.964 189 T CB -0.350 68.567 68.868 0.083 0.000 1.005 189 T HN 0.560 nan 8.240 nan 0.000 0.532 190 W N 2.397 123.694 121.300 -0.005 0.000 2.957 190 W HA 0.544 5.205 4.660 0.001 0.000 0.336 190 W C -2.423 174.098 176.519 0.004 0.000 1.087 190 W CA -2.263 55.082 57.345 0.001 0.000 1.235 190 W CB 2.086 31.543 29.460 -0.005 0.000 1.399 190 W HN -0.223 nan 8.180 nan 0.000 0.480 191 P HA -0.078 nan 4.420 nan 0.000 0.245 191 P C 1.332 178.419 177.300 -0.354 0.000 1.212 191 P CA 1.332 63.811 63.100 -1.034 0.000 0.774 191 P CB 0.097 31.180 31.700 -1.029 0.000 0.999 192 S N 0.047 115.640 115.700 -0.179 0.000 2.365 192 S HA -0.188 4.283 4.470 0.001 0.000 0.225 192 S C 0.858 175.445 174.600 -0.023 0.000 1.039 192 S CA 0.976 59.129 58.200 -0.079 0.000 1.033 192 S CB -1.035 62.142 63.200 -0.038 0.000 0.887 192 S HN 0.269 nan 8.310 nan 0.000 0.447 193 E N 2.140 122.360 120.200 0.033 0.000 2.197 193 E HA 0.391 4.742 4.350 0.001 0.000 0.281 193 E C -0.140 176.551 176.600 0.152 0.000 0.995 193 E CA -0.328 56.120 56.400 0.079 0.000 0.808 193 E CB 1.385 31.137 29.700 0.087 0.000 1.093 193 E HN 0.512 nan 8.360 nan 0.000 0.394 194 T N -0.713 113.923 114.554 0.136 0.000 2.918 194 T HA 0.318 4.669 4.350 0.001 0.000 0.302 194 T C 0.050 174.896 174.700 0.243 0.000 1.045 194 T CA -0.764 61.452 62.100 0.194 0.000 1.114 194 T CB 0.658 69.606 68.868 0.133 0.000 0.965 194 T HN 0.104 nan 8.240 nan 0.000 0.540 195 V N 3.064 123.169 119.914 0.319 0.000 2.483 195 V HA 0.561 4.682 4.120 0.001 0.000 0.297 195 V C -0.161 176.129 176.094 0.327 0.000 1.027 195 V CA -0.746 61.728 62.300 0.290 0.000 0.855 195 V CB 1.992 33.917 31.823 0.171 0.000 0.995 195 V HN 1.186 nan 8.190 nan 0.000 0.424 196 T N 3.350 118.096 114.554 0.320 0.000 2.937 196 T HA 0.328 4.678 4.350 0.001 0.000 0.297 196 T C -0.256 174.456 174.700 0.021 0.000 0.991 196 T CA -0.445 61.759 62.100 0.172 0.000 0.990 196 T CB 1.163 70.088 68.868 0.095 0.000 0.991 196 T HN 0.966 nan 8.240 nan 0.000 0.440 197 c N 3.488 121.912 118.600 -0.292 0.000 2.452 197 c HA 0.730 5.300 4.570 0.001 0.000 0.379 197 c C -0.038 173.786 174.090 -0.443 0.000 1.275 197 c CA -0.943 54.884 56.329 -0.837 0.000 2.056 197 c CB -1.113 40.523 42.510 -1.457 0.000 2.506 197 c HN 0.897 nan 8.230 nan 0.000 0.560 198 N N 2.014 120.457 118.700 -0.427 0.000 2.372 198 N HA 0.631 5.372 4.740 0.001 0.000 0.285 198 N C -1.340 174.013 175.510 -0.263 0.000 1.008 198 N CA -0.587 52.311 53.050 -0.254 0.000 0.880 198 N CB 1.973 40.357 38.487 -0.172 0.000 1.239 198 N HN 0.627 nan 8.380 nan 0.000 0.484 199 V N 1.103 120.891 119.914 -0.211 0.000 2.443 199 V HA 0.774 4.894 4.120 0.001 0.000 0.293 199 V C -0.445 175.558 176.094 -0.152 0.000 1.021 199 V CA -0.793 61.384 62.300 -0.206 0.000 0.848 199 V CB 1.235 32.921 31.823 -0.228 0.000 0.998 199 V HN 0.825 nan 8.190 nan 0.000 0.424 200 A N 3.249 125.990 122.820 -0.132 0.000 2.330 200 A HA 0.718 5.039 4.320 0.001 0.000 0.327 200 A C -0.582 176.973 177.584 -0.048 0.000 1.155 200 A CA -0.484 51.503 52.037 -0.083 0.000 0.803 200 A CB 0.728 19.684 19.000 -0.074 0.000 1.208 200 A HN 0.979 nan 8.150 nan 0.000 0.477 201 H N 4.483 123.462 119.070 -0.151 0.000 2.791 201 H HA 0.264 4.821 4.556 0.001 0.000 0.272 201 H C -2.159 173.111 175.328 -0.097 0.000 1.188 201 H CA -1.993 53.962 56.048 -0.155 0.000 1.436 201 H CB 1.583 31.245 29.762 -0.166 0.000 1.467 201 H HN 0.397 nan 8.280 nan 0.000 0.500 202 P HA -0.217 nan 4.420 nan 0.000 0.217 202 P C 1.351 178.457 177.300 -0.324 0.000 1.158 202 P CA 2.017 64.976 63.100 -0.235 0.000 0.887 202 P CB 0.153 31.748 31.700 -0.174 0.000 0.792 203 A N -0.402 122.085 122.820 -0.555 0.000 2.070 203 A HA -0.128 4.193 4.320 0.001 0.000 0.220 203 A C 2.104 179.521 177.584 -0.278 0.000 1.159 203 A CA 2.035 53.831 52.037 -0.403 0.000 0.656 203 A CB -1.202 17.569 19.000 -0.381 0.000 0.800 203 A HN 0.383 nan 8.150 nan 0.000 0.453 204 S N -2.204 113.309 115.700 -0.313 0.000 2.539 204 S HA 0.234 4.704 4.470 0.001 0.000 0.221 204 S C 0.587 175.163 174.600 -0.039 0.000 0.987 204 S CA 0.690 58.862 58.200 -0.046 0.000 0.929 204 S CB -0.284 63.015 63.200 0.166 0.000 0.832 204 S HN 0.732 nan 8.310 nan 0.000 0.492 205 S N 1.661 117.309 115.700 -0.088 0.000 3.614 205 S HA -0.140 4.330 4.470 0.001 0.000 0.360 205 S C 0.356 174.939 174.600 -0.027 0.000 1.023 205 S CA 0.991 59.158 58.200 -0.056 0.000 1.114 205 S CB -2.620 60.553 63.200 -0.044 0.000 0.907 205 S HN 1.101 nan 8.310 nan 0.000 0.470 206 T N -1.512 113.036 114.554 -0.011 0.000 2.912 206 T HA 0.752 5.102 4.350 0.001 0.000 0.288 206 T C -0.762 173.927 174.700 -0.019 0.000 1.030 206 T CA -0.910 61.189 62.100 -0.002 0.000 1.020 206 T CB 2.512 71.394 68.868 0.023 0.000 1.056 206 T HN 0.191 nan 8.240 nan 0.000 0.480 207 K N 1.833 122.213 120.400 -0.032 0.000 2.565 207 K HA 0.568 4.888 4.320 0.001 0.000 0.249 207 K C -1.985 174.581 176.600 -0.057 0.000 0.958 207 K CA -0.647 55.608 56.287 -0.052 0.000 0.806 207 K CB 2.427 34.897 32.500 -0.050 0.000 1.194 207 K HN 0.594 nan 8.250 nan 0.000 0.434 208 V N 3.193 123.059 119.914 -0.080 0.000 2.604 208 V HA 0.372 4.492 4.120 0.001 0.000 0.305 208 V C -0.872 175.164 176.094 -0.097 0.000 1.043 208 V CA -0.855 61.397 62.300 -0.080 0.000 0.888 208 V CB 2.100 33.867 31.823 -0.093 0.000 0.995 208 V HN 0.704 nan 8.190 nan 0.000 0.429 209 D N 3.290 123.646 120.400 -0.073 0.000 2.256 209 D HA 0.537 5.177 4.640 0.001 0.000 0.246 209 D C -0.547 175.719 176.300 -0.055 0.000 1.042 209 D CA -0.572 53.383 54.000 -0.074 0.000 0.841 209 D CB 2.252 43.025 40.800 -0.044 0.000 1.223 209 D HN 0.335 nan 8.370 nan 0.000 0.470 210 K N 1.666 122.026 120.400 -0.065 0.000 2.579 210 K HA 0.199 4.520 4.320 0.001 0.000 0.250 210 K C -0.779 175.840 176.600 0.031 0.000 0.952 210 K CA -0.699 55.578 56.287 -0.016 0.000 0.857 210 K CB 1.034 33.517 32.500 -0.028 0.000 1.123 210 K HN 0.170 nan 8.250 nan 0.000 0.433 211 K N 5.328 125.772 120.400 0.073 0.000 2.322 211 K HA 0.204 4.524 4.320 0.001 0.000 0.283 211 K C -0.308 176.401 176.600 0.183 0.000 1.042 211 K CA -0.494 55.873 56.287 0.133 0.000 0.958 211 K CB 0.485 33.056 32.500 0.118 0.000 0.984 211 K HN 0.529 nan 8.250 nan 0.000 0.473 212 I N 6.522 127.249 120.570 0.261 0.000 2.301 212 I HA 0.090 4.261 4.170 0.001 0.000 0.292 212 I C 0.196 176.597 176.117 0.473 0.000 1.046 212 I CA -0.519 60.963 61.300 0.304 0.000 1.282 212 I CB 0.273 38.402 38.000 0.216 0.000 1.409 212 I HN 0.363 nan 8.210 nan 0.000 0.484 213 V N 5.699 125.839 119.914 0.376 0.000 2.715 213 V HA 0.721 4.841 4.120 0.001 0.000 0.310 213 V C -2.566 173.739 176.094 0.352 0.000 1.054 213 V CA -2.276 60.214 62.300 0.317 0.000 0.928 213 V CB 1.467 33.381 31.823 0.151 0.000 1.007 213 V HN 0.469 nan 8.190 nan 0.000 0.437 214 P HA 0.360 nan 4.420 nan 0.000 0.269 214 P C -0.236 177.136 177.300 0.121 0.000 1.209 214 P CA -0.160 63.030 63.100 0.150 0.000 0.776 214 P CB 0.441 32.036 31.700 -0.175 0.000 0.876 215 R N 0.000 120.586 120.500 0.143 0.000 2.786 215 R HA 0.000 4.341 4.340 0.001 0.000 0.208 215 R CA 0.000 56.156 56.100 0.093 0.000 0.921 215 R CB 0.000 30.357 30.300 0.095 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535