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 1kgs_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVRVLVVEDE RDLADLITEA LKKEXFTVDV CYDGEEGXYX ALNEPFDVVI DATA SEQUENCE LDIXLPVHDG WEILKSXRES GVNTPVLXLT ALSDVEYRVK GLNXGADDYL DATA SEQUENCE PKPFDLRELI ARVRALIRRK SESKSTKLVC GDLILDTATK KAYRGSKEID DATA SEQUENCE LTKKEYQILE YLVXNKNRVV TKEELQEHLW XXXXXVFSDV LRSHIKNLRK DATA SEQUENCE KVDKGFKKKI IHTVRGIGYV ARDE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.000 0.000 1.280 2 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 V N 2.722 122.634 119.914 -0.002 0.000 2.493 3 V HA 0.174 4.293 4.120 -0.000 0.000 0.292 3 V C 0.583 176.785 176.094 0.179 0.000 1.016 3 V CA 0.517 62.862 62.300 0.075 0.000 1.097 3 V CB -0.407 31.454 31.823 0.063 0.000 0.947 3 V HN 0.418 nan 8.190 nan 0.000 0.479 4 R N 3.675 124.283 120.500 0.180 0.000 2.445 4 R HA 0.735 5.075 4.340 -0.000 0.000 0.308 4 R C -1.240 175.251 176.300 0.318 0.000 0.961 4 R CA -0.657 55.585 56.100 0.237 0.000 0.862 4 R CB 2.145 32.528 30.300 0.139 0.000 1.144 4 R HN 0.524 nan 8.270 nan 0.000 0.447 5 V N 4.089 124.166 119.914 0.271 0.000 2.604 5 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 5 V C -0.829 175.195 176.094 -0.118 0.000 1.043 5 V CA -0.986 61.352 62.300 0.062 0.000 0.888 5 V CB 1.989 33.758 31.823 -0.091 0.000 0.995 5 V HN 0.501 nan 8.190 nan 0.000 0.429 6 L N 5.565 126.457 121.223 -0.551 0.000 2.296 6 L HA 0.730 5.069 4.340 -0.000 0.000 0.286 6 L C -0.576 176.044 176.870 -0.416 0.000 1.023 6 L CA 0.078 54.441 54.840 -0.795 0.000 0.812 6 L CB 1.678 42.831 42.059 -1.510 0.000 1.223 6 L HN 0.461 nan 8.230 nan 0.000 0.421 7 V N 5.933 125.670 119.914 -0.294 0.000 2.384 7 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 7 V C -0.556 175.424 176.094 -0.190 0.000 1.020 7 V CA -0.638 61.540 62.300 -0.202 0.000 0.850 7 V CB 1.714 33.452 31.823 -0.141 0.000 0.987 7 V HN 0.518 nan 8.190 nan 0.000 0.436 8 V N 4.207 124.035 119.914 -0.142 0.000 2.349 8 V HA 0.707 4.827 4.120 -0.000 0.000 0.284 8 V C -0.524 175.552 176.094 -0.031 0.000 1.014 8 V CA -0.402 61.839 62.300 -0.098 0.000 0.826 8 V CB 1.390 33.163 31.823 -0.083 0.000 1.009 8 V HN 0.975 nan 8.190 nan 0.000 0.431 9 E N 3.344 123.551 120.200 0.011 0.000 2.343 9 E HA 0.300 4.650 4.350 -0.000 0.000 0.286 9 E C 0.022 176.715 176.600 0.156 0.000 0.915 9 E CA -0.437 56.009 56.400 0.076 0.000 0.784 9 E CB 1.716 31.463 29.700 0.079 0.000 1.251 9 E HN 0.588 nan 8.360 nan 0.000 0.407 10 D N 3.189 123.667 120.400 0.129 0.000 2.333 10 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 10 D C 0.026 176.386 176.300 0.100 0.000 0.984 10 D CA 0.030 54.114 54.000 0.140 0.000 0.873 10 D CB 0.235 41.091 40.800 0.092 0.000 0.935 10 D HN 0.522 nan 8.370 nan 0.000 0.521 11 E N 1.216 121.467 120.200 0.086 0.000 1.944 11 E HA 0.060 4.410 4.350 -0.000 0.000 0.272 11 E C 0.861 177.497 176.600 0.060 0.000 1.195 11 E CA -0.337 56.092 56.400 0.050 0.000 0.926 11 E CB 0.448 30.175 29.700 0.045 0.000 1.051 11 E HN 0.060 nan 8.360 nan 0.000 0.404 12 R N 3.024 123.520 120.500 -0.007 0.000 2.096 12 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 12 R C 0.941 177.250 176.300 0.014 0.000 1.127 12 R CA 1.268 57.334 56.100 -0.055 0.000 0.968 12 R CB 0.050 30.134 30.300 -0.361 0.000 0.861 12 R HN 0.532 nan 8.270 nan 0.000 0.440 13 D N 0.906 121.303 120.400 -0.004 0.000 2.144 13 D HA -0.138 4.501 4.640 -0.000 0.000 0.200 13 D C 1.850 178.173 176.300 0.037 0.000 0.978 13 D CA 0.803 54.809 54.000 0.011 0.000 0.833 13 D CB -0.097 40.700 40.800 -0.006 0.000 0.961 13 D HN 0.086 nan 8.370 nan 0.000 0.470 14 L N 0.853 122.104 121.223 0.045 0.000 2.072 14 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 14 L C 2.125 179.052 176.870 0.095 0.000 1.079 14 L CA 1.459 56.334 54.840 0.058 0.000 0.752 14 L CB -0.751 41.340 42.059 0.054 0.000 0.906 14 L HN -0.050 nan 8.230 nan 0.000 0.436 15 A N -0.500 122.397 122.820 0.128 0.000 1.883 15 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 15 A C 1.995 179.660 177.584 0.135 0.000 1.186 15 A CA 2.137 54.266 52.037 0.152 0.000 0.624 15 A CB -0.896 18.273 19.000 0.281 0.000 0.822 15 A HN 0.544 nan 8.150 nan 0.000 0.444 16 D N -0.754 119.741 120.400 0.159 0.000 2.183 16 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 16 D C 1.837 178.184 176.300 0.078 0.000 0.969 16 D CA 0.984 55.060 54.000 0.127 0.000 0.842 16 D CB -0.354 40.519 40.800 0.122 0.000 0.957 16 D HN 0.348 nan 8.370 nan 0.000 0.484 17 L N 0.938 122.201 121.223 0.067 0.000 1.989 17 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 17 L C 2.073 178.977 176.870 0.058 0.000 1.071 17 L CA 1.489 56.361 54.840 0.054 0.000 0.749 17 L CB -0.599 41.486 42.059 0.043 0.000 0.890 17 L HN -0.032 nan 8.230 nan 0.000 0.431 18 I N -1.001 119.609 120.570 0.067 0.000 2.179 18 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 18 I C 2.256 178.378 176.117 0.010 0.000 1.088 18 I CA 1.763 63.092 61.300 0.047 0.000 1.357 18 I CB -0.767 37.263 38.000 0.050 0.000 1.051 18 I HN 0.303 nan 8.210 nan 0.000 0.409 19 T N 0.179 114.743 114.554 0.017 0.000 2.708 19 T HA -0.150 4.199 4.350 -0.000 0.000 0.266 19 T C 1.819 176.537 174.700 0.030 0.000 1.037 19 T CA 1.257 63.362 62.100 0.009 0.000 1.146 19 T CB -0.168 68.712 68.868 0.020 0.000 0.865 19 T HN 0.310 nan 8.240 nan 0.000 0.435 20 E N 1.115 121.342 120.200 0.045 0.000 2.150 20 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 20 E C 2.538 179.170 176.600 0.054 0.000 0.985 20 E CA 0.915 57.346 56.400 0.051 0.000 0.814 20 E CB -0.404 29.326 29.700 0.050 0.000 0.752 20 E HN 0.498 nan 8.360 nan 0.000 0.466 21 A N 1.319 124.168 122.820 0.048 0.000 1.902 21 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 21 A C 2.360 179.984 177.584 0.066 0.000 1.181 21 A CA 1.033 53.101 52.037 0.053 0.000 0.623 21 A CB -0.668 18.361 19.000 0.048 0.000 0.818 21 A HN 0.159 nan 8.150 nan 0.000 0.443 22 L N -0.786 120.457 121.223 0.033 0.000 2.056 22 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 22 L C 2.529 179.528 176.870 0.214 0.000 1.078 22 L CA 1.531 56.400 54.840 0.047 0.000 0.749 22 L CB -0.386 41.569 42.059 -0.173 0.000 0.901 22 L HN 0.330 nan 8.230 nan 0.000 0.433 23 K N 0.222 120.704 120.400 0.136 0.000 2.152 23 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 23 K C 2.063 178.734 176.600 0.118 0.000 1.048 23 K CA 1.269 57.636 56.287 0.134 0.000 0.933 23 K CB -0.084 32.469 32.500 0.088 0.000 0.721 23 K HN 0.244 nan 8.250 nan 0.000 0.447 24 K N 0.534 120.997 120.400 0.105 0.000 2.211 24 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 24 K C 0.759 177.413 176.600 0.090 0.000 1.050 24 K CA 0.784 57.121 56.287 0.082 0.000 0.945 24 K CB 0.198 32.739 32.500 0.069 0.000 0.732 24 K HN 0.132 nan 8.250 nan 0.000 0.451 28 T N 2.864 117.552 114.554 0.223 0.000 2.744 28 T HA 0.681 5.031 4.350 -0.000 0.000 0.291 28 T C -0.791 174.015 174.700 0.176 0.000 0.957 28 T CA -0.466 61.724 62.100 0.151 0.000 1.002 28 T CB 0.936 69.866 68.868 0.103 0.000 0.919 28 T HN 0.339 nan 8.240 nan 0.000 0.468 29 V N 3.865 123.859 119.914 0.134 0.000 2.656 29 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 29 V C -0.542 175.605 176.094 0.088 0.000 1.051 29 V CA -1.052 61.309 62.300 0.102 0.000 0.893 29 V CB 2.284 34.136 31.823 0.047 0.000 0.999 29 V HN 0.817 nan 8.190 nan 0.000 0.426 30 D N 2.130 122.583 120.400 0.089 0.000 2.256 30 D HA 0.548 5.188 4.640 -0.000 0.000 0.246 30 D C -1.078 175.171 176.300 -0.085 0.000 1.042 30 D CA -0.196 53.834 54.000 0.050 0.000 0.841 30 D CB 3.090 44.000 40.800 0.183 0.000 1.223 30 D HN 0.351 nan 8.370 nan 0.000 0.470 31 V N 2.047 121.881 119.914 -0.133 0.000 2.604 31 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 31 V C -1.018 174.819 176.094 -0.429 0.000 1.043 31 V CA -0.242 61.893 62.300 -0.275 0.000 0.888 31 V CB 1.615 33.274 31.823 -0.274 0.000 0.995 31 V HN 0.731 nan 8.190 nan 0.000 0.429 32 C N 5.478 124.503 119.300 -0.458 0.000 2.563 32 C HA 0.576 5.036 4.460 -0.000 0.000 0.314 32 C C -0.135 174.609 174.990 -0.409 0.000 1.199 32 C CA -0.515 58.271 59.018 -0.386 0.000 1.564 32 C CB 1.601 29.253 27.740 -0.147 0.000 2.173 32 C HN 0.942 nan 8.230 nan 0.000 0.485 33 Y N 0.690 121.003 120.300 0.021 0.000 2.531 33 Y HA 0.262 4.812 4.550 -0.000 0.000 0.249 33 Y C 0.561 176.473 175.900 0.020 0.000 1.168 33 Y CA -0.468 57.642 58.100 0.018 0.000 1.226 33 Y CB -0.134 38.337 38.460 0.017 0.000 1.177 33 Y HN 0.836 nan 8.280 nan 0.000 0.527 34 D N -3.370 117.102 120.400 0.120 0.000 2.615 34 D HA 0.396 5.036 4.640 -0.000 0.000 0.267 34 D C 1.043 177.387 176.300 0.072 0.000 1.236 34 D CA -0.710 53.344 54.000 0.089 0.000 0.839 34 D CB 0.708 41.557 40.800 0.082 0.000 1.380 34 D HN -0.082 nan 8.370 nan 0.000 0.433 35 G N -0.838 108.008 108.800 0.077 0.000 2.650 35 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 35 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 35 G C 0.944 175.965 174.900 0.202 0.000 1.136 35 G CA 0.577 45.750 45.100 0.122 0.000 0.789 35 G HN 0.610 nan 8.290 nan 0.000 0.536 36 E N 1.104 121.392 120.200 0.147 0.000 2.016 36 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 36 E C 2.437 179.141 176.600 0.175 0.000 0.985 36 E CA 1.285 57.794 56.400 0.182 0.000 0.802 36 E CB -0.138 29.612 29.700 0.084 0.000 0.762 36 E HN 0.661 nan 8.360 nan 0.000 0.448 37 E N 0.253 120.531 120.200 0.130 0.000 2.150 37 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 37 E C 1.216 177.906 176.600 0.150 0.000 0.985 37 E CA 0.786 57.279 56.400 0.155 0.000 0.814 37 E CB -0.358 29.404 29.700 0.102 0.000 0.752 37 E HN 0.175 nan 8.360 nan 0.000 0.466 43 L N 0.420 121.586 121.223 -0.094 0.000 2.307 43 L HA 0.168 4.507 4.340 -0.000 0.000 0.211 43 L C 1.626 178.428 176.870 -0.113 0.000 1.099 43 L CA 0.864 55.651 54.840 -0.088 0.000 0.816 43 L CB -0.066 41.946 42.059 -0.079 0.000 0.952 43 L HN 0.419 nan 8.230 nan 0.000 0.455 44 N N -1.228 117.341 118.700 -0.218 0.000 2.227 44 N HA 0.099 4.839 4.740 -0.000 0.000 0.196 44 N C 0.036 175.417 175.510 -0.215 0.000 1.142 44 N CA 0.275 53.182 53.050 -0.237 0.000 0.887 44 N CB 1.261 39.515 38.487 -0.388 0.000 1.022 44 N HN 0.186 nan 8.380 nan 0.000 0.500 45 E N 1.399 121.474 120.200 -0.207 0.000 2.222 45 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 45 E C -2.585 173.786 176.600 -0.381 0.000 0.884 45 E CA -1.833 54.405 56.400 -0.269 0.000 0.764 45 E CB 2.368 31.900 29.700 -0.281 0.000 1.169 45 E HN -0.048 nan 8.360 nan 0.000 0.413 46 P HA 0.274 nan 4.420 nan 0.000 0.276 46 P C -0.942 175.953 177.300 -0.676 0.000 1.235 46 P CA 0.092 62.977 63.100 -0.359 0.000 0.772 46 P CB 0.245 31.810 31.700 -0.226 0.000 0.871 47 F N 0.303 120.227 119.950 -0.045 0.000 2.620 47 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 47 F C 1.297 177.083 175.800 -0.024 0.000 1.069 47 F CA -0.425 57.555 58.000 -0.033 0.000 0.953 47 F CB 1.454 40.427 39.000 -0.045 0.000 1.322 47 F HN 0.226 nan 8.300 nan 0.000 0.479 48 D N -0.040 120.475 120.400 0.192 0.000 2.301 48 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 48 D C -0.361 175.989 176.300 0.083 0.000 0.979 48 D CA 1.126 55.191 54.000 0.108 0.000 0.874 48 D CB 1.502 42.362 40.800 0.100 0.000 0.968 48 D HN 0.120 nan 8.370 nan 0.000 0.510 49 V N 0.748 120.712 119.914 0.084 0.000 3.048 49 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 49 V C -1.655 174.397 176.094 -0.071 0.000 1.214 49 V CA -0.663 61.633 62.300 -0.006 0.000 0.984 49 V CB 2.650 34.453 31.823 -0.033 0.000 1.054 49 V HN -0.247 nan 8.190 nan 0.000 0.430 50 V N 6.953 126.795 119.914 -0.121 0.000 2.540 50 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 50 V C -0.363 175.621 176.094 -0.182 0.000 1.035 50 V CA -0.448 61.729 62.300 -0.205 0.000 0.873 50 V CB 1.784 33.496 31.823 -0.185 0.000 0.992 50 V HN 0.703 nan 8.190 nan 0.000 0.428 51 I N 6.037 126.487 120.570 -0.200 0.000 2.362 51 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 51 I C -0.757 175.277 176.117 -0.138 0.000 0.994 51 I CA -0.328 60.872 61.300 -0.168 0.000 1.158 51 I CB 1.398 39.296 38.000 -0.169 0.000 1.315 51 I HN 0.319 nan 8.210 nan 0.000 0.451 52 L N 5.013 126.172 121.223 -0.107 0.000 2.381 52 L HA 0.489 4.828 4.340 -0.000 0.000 0.268 52 L C -0.369 176.484 176.870 -0.029 0.000 0.997 52 L CA -0.801 54.000 54.840 -0.065 0.000 0.818 52 L CB 2.198 44.226 42.059 -0.052 0.000 1.310 52 L HN 0.512 nan 8.230 nan 0.000 0.416 53 D N 2.408 122.811 120.400 0.005 0.000 2.304 53 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 53 D C 0.132 176.457 176.300 0.041 0.000 1.107 53 D CA -0.171 53.852 54.000 0.038 0.000 0.885 53 D CB 1.671 42.506 40.800 0.058 0.000 1.192 53 D HN 0.409 nan 8.370 nan 0.000 0.436 57 P HA 0.404 nan 4.420 nan 0.000 0.274 57 P C 0.523 177.806 177.300 -0.027 0.000 1.231 57 P CA -0.025 63.079 63.100 0.006 0.000 0.790 57 P CB 1.228 32.935 31.700 0.012 0.000 0.951 58 V N -0.265 119.593 119.914 -0.094 0.000 0.542 58 V HA -0.276 3.844 4.120 -0.000 0.000 0.092 58 V C 0.317 176.140 176.094 -0.452 0.000 2.107 58 V CA 1.873 64.014 62.300 -0.266 0.000 3.514 58 V CB -2.012 29.657 31.823 -0.258 0.000 0.805 58 V HN 0.757 nan 8.190 nan 0.000 0.840 59 H N 1.377 120.458 119.070 0.019 0.000 2.744 59 H HA 0.564 5.120 4.556 0.000 0.000 0.339 59 H C -0.533 174.808 175.328 0.023 0.000 1.004 59 H CA -0.334 55.721 56.048 0.012 0.000 1.257 59 H CB 1.555 31.318 29.762 0.003 0.000 1.552 59 H HN 0.811 nan 8.280 nan 0.000 0.522 60 D N 0.962 121.450 120.400 0.146 0.000 2.398 60 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 60 D C 1.584 177.957 176.300 0.120 0.000 1.227 60 D CA -0.264 53.807 54.000 0.119 0.000 0.980 60 D CB 0.565 41.437 40.800 0.121 0.000 1.106 60 D HN 0.530 nan 8.370 nan 0.000 0.493 61 G N -0.657 108.208 108.800 0.107 0.000 2.440 61 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.218 61 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.218 61 G C 1.028 176.022 174.900 0.156 0.000 1.154 61 G CA 0.613 45.768 45.100 0.092 0.000 0.767 61 G HN 0.624 nan 8.290 nan 0.000 0.552 62 W N 1.404 122.686 121.300 -0.029 0.000 2.363 62 W HA -0.020 4.639 4.660 -0.001 0.000 0.296 62 W C 2.393 178.899 176.519 -0.021 0.000 1.212 62 W CA 1.234 58.561 57.345 -0.030 0.000 1.260 62 W CB -0.382 29.058 29.460 -0.033 0.000 1.131 62 W HN 0.397 nan 8.180 nan 0.000 0.530 63 E N -0.121 120.085 120.200 0.011 0.000 2.077 63 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 63 E C 2.220 178.741 176.600 -0.132 0.000 0.989 63 E CA 2.188 58.498 56.400 -0.149 0.000 0.800 63 E CB -0.461 29.224 29.700 -0.025 0.000 0.746 63 E HN 0.302 nan 8.360 nan 0.000 0.452 64 I N 0.528 121.069 120.570 -0.048 0.000 2.179 64 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 64 I C 2.481 178.560 176.117 -0.063 0.000 1.088 64 I CA 0.491 61.751 61.300 -0.067 0.000 1.357 64 I CB -0.284 37.699 38.000 -0.028 0.000 1.051 64 I HN 0.258 nan 8.210 nan 0.000 0.409 65 L N 1.188 122.401 121.223 -0.016 0.000 2.012 65 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 65 L C 2.417 179.267 176.870 -0.033 0.000 1.073 65 L CA 1.972 56.814 54.840 0.004 0.000 0.748 65 L CB -0.684 41.430 42.059 0.092 0.000 0.891 65 L HN 0.075 nan 8.230 nan 0.000 0.431 66 K N -0.394 119.943 120.400 -0.104 0.000 2.063 66 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 66 K C 1.225 177.744 176.600 -0.135 0.000 1.048 66 K CA 1.012 57.200 56.287 -0.165 0.000 0.928 66 K CB -0.294 31.979 32.500 -0.378 0.000 0.713 66 K HN 0.376 nan 8.250 nan 0.000 0.442 70 E N 1.254 121.427 120.200 -0.045 0.000 2.204 70 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 70 E C 0.779 177.355 176.600 -0.039 0.000 0.990 70 E CA 1.517 57.889 56.400 -0.045 0.000 0.821 70 E CB 0.056 29.718 29.700 -0.064 0.000 0.750 70 E HN 0.107 nan 8.360 nan 0.000 0.477 71 S N -0.874 114.801 115.700 -0.041 0.000 2.575 71 S HA 0.157 4.626 4.470 -0.000 0.000 0.215 71 S C 1.147 175.730 174.600 -0.028 0.000 0.966 71 S CA 0.453 58.632 58.200 -0.035 0.000 0.911 71 S CB 0.908 64.083 63.200 -0.041 0.000 0.780 71 S HN 0.483 nan 8.310 nan 0.000 0.514 72 G N 1.137 109.922 108.800 -0.024 0.000 2.136 72 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 72 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 72 G C -0.005 174.884 174.900 -0.018 0.000 0.989 72 G CA -0.032 45.056 45.100 -0.019 0.000 0.682 72 G HN 0.417 nan 8.290 nan 0.000 0.522 73 V N 1.355 121.257 119.914 -0.021 0.000 2.334 73 V HA 0.341 4.460 4.120 -0.000 0.000 0.267 73 V C 0.645 176.731 176.094 -0.012 0.000 1.040 73 V CA -0.543 61.747 62.300 -0.016 0.000 0.866 73 V CB 1.347 33.160 31.823 -0.017 0.000 1.019 73 V HN 0.287 nan 8.190 nan 0.000 0.468 74 N N 2.137 120.832 118.700 -0.008 0.000 2.230 74 N HA 0.042 4.782 4.740 -0.000 0.000 0.202 74 N C 0.681 176.188 175.510 -0.006 0.000 1.119 74 N CA -0.006 53.040 53.050 -0.007 0.000 0.851 74 N CB 0.453 38.937 38.487 -0.006 0.000 0.990 74 N HN 0.580 nan 8.380 nan 0.000 0.497 75 T N 3.581 118.135 114.554 -0.000 0.000 2.923 75 T HA 0.023 4.373 4.350 -0.000 0.000 0.304 75 T C -2.327 172.365 174.700 -0.014 0.000 1.044 75 T CA -0.421 61.683 62.100 0.005 0.000 1.141 75 T CB 0.511 69.399 68.868 0.032 0.000 1.023 75 T HN 0.147 nan 8.240 nan 0.000 0.533 76 P HA 0.240 nan 4.420 nan 0.000 0.268 76 P C -0.856 176.402 177.300 -0.070 0.000 1.205 76 P CA -0.272 62.801 63.100 -0.045 0.000 0.771 76 P CB 0.484 32.159 31.700 -0.043 0.000 0.858 77 V N 4.395 124.251 119.914 -0.097 0.000 2.448 77 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 77 V C 0.445 176.428 176.094 -0.185 0.000 1.025 77 V CA -0.607 61.615 62.300 -0.130 0.000 0.859 77 V CB 1.517 33.270 31.823 -0.117 0.000 0.988 77 V HN 0.443 nan 8.190 nan 0.000 0.431 81 T N -1.554 113.110 114.554 0.183 0.000 2.831 81 T HA 0.790 5.140 4.350 -0.000 0.000 0.287 81 T C 0.571 175.409 174.700 0.231 0.000 1.070 81 T CA 0.072 62.315 62.100 0.239 0.000 1.010 81 T CB 2.302 71.392 68.868 0.371 0.000 1.264 81 T HN 0.533 nan 8.240 nan 0.000 0.532 82 A N -0.080 122.893 122.820 0.254 0.000 1.956 82 A HA 0.540 4.859 4.320 -0.000 0.000 0.212 82 A C 0.824 178.435 177.584 0.046 0.000 1.188 82 A CA 0.223 52.343 52.037 0.140 0.000 0.675 82 A CB -0.475 18.595 19.000 0.116 0.000 0.845 82 A HN 0.706 nan 8.150 nan 0.000 0.455 83 L N -0.453 120.744 121.223 -0.042 0.000 2.298 83 L HA 0.440 4.779 4.340 -0.000 0.000 0.268 83 L C 0.666 177.419 176.870 -0.193 0.000 1.010 83 L CA -0.792 53.857 54.840 -0.318 0.000 0.812 83 L CB 1.722 43.262 42.059 -0.864 0.000 1.331 83 L HN 0.293 nan 8.230 nan 0.000 0.450 84 S N -1.727 113.842 115.700 -0.219 0.000 2.614 84 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 84 S C 0.528 175.017 174.600 -0.185 0.000 1.303 84 S CA -0.308 57.812 58.200 -0.132 0.000 1.000 84 S CB 1.316 64.450 63.200 -0.110 0.000 0.935 84 S HN 0.732 nan 8.310 nan 0.000 0.551 85 D N 0.773 121.019 120.400 -0.256 0.000 2.104 85 D HA -0.138 4.501 4.640 -0.000 0.000 0.194 85 D C 1.727 177.904 176.300 -0.206 0.000 0.994 85 D CA 1.496 55.242 54.000 -0.424 0.000 0.830 85 D CB -0.506 39.946 40.800 -0.582 0.000 0.959 85 D HN 0.345 nan 8.370 nan 0.000 0.452 86 V N 0.526 120.345 119.914 -0.158 0.000 2.287 86 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 86 V C 2.364 178.379 176.094 -0.130 0.000 1.053 86 V CA 2.198 64.429 62.300 -0.115 0.000 1.027 86 V CB -0.579 31.191 31.823 -0.089 0.000 0.646 86 V HN 0.287 nan 8.190 nan 0.000 0.447 87 E N -1.025 119.062 120.200 -0.190 0.000 2.085 87 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 87 E C 2.150 178.591 176.600 -0.264 0.000 0.994 87 E CA 1.882 58.133 56.400 -0.249 0.000 0.801 87 E CB -0.272 29.229 29.700 -0.332 0.000 0.743 87 E HN 0.710 nan 8.360 nan 0.000 0.453 88 Y N 0.620 120.823 120.300 -0.161 0.000 2.200 88 Y HA -0.109 4.441 4.550 -0.001 0.000 0.290 88 Y C 2.375 178.178 175.900 -0.162 0.000 1.137 88 Y CA 1.053 59.048 58.100 -0.174 0.000 1.163 88 Y CB -0.222 38.094 38.460 -0.239 0.000 0.988 88 Y HN -0.090 nan 8.280 nan 0.000 0.518 89 R N -0.651 119.837 120.500 -0.019 0.000 2.081 89 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 89 R C 2.164 178.440 176.300 -0.040 0.000 1.131 89 R CA 1.515 57.587 56.100 -0.047 0.000 0.960 89 R CB -0.748 29.515 30.300 -0.061 0.000 0.856 89 R HN 0.163 nan 8.270 nan 0.000 0.436 90 V N 1.339 121.223 119.914 -0.049 0.000 2.594 90 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 90 V C 1.791 177.864 176.094 -0.034 0.000 1.069 90 V CA 1.637 63.910 62.300 -0.043 0.000 1.082 90 V CB -0.298 31.492 31.823 -0.056 0.000 0.680 90 V HN 0.295 nan 8.190 nan 0.000 0.469 91 K N -0.473 119.909 120.400 -0.031 0.000 2.365 91 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 91 K C 1.449 178.046 176.600 -0.006 0.000 1.042 91 K CA 0.738 57.017 56.287 -0.015 0.000 0.987 91 K CB 0.317 32.817 32.500 -0.001 0.000 0.779 91 K HN 0.541 nan 8.250 nan 0.000 0.484 92 G N 1.245 110.037 108.800 -0.014 0.000 2.168 92 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.197 92 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.197 92 G C -0.578 174.293 174.900 -0.048 0.000 0.997 92 G CA -0.412 44.678 45.100 -0.017 0.000 0.658 92 G HN 0.141 nan 8.290 nan 0.000 0.513 93 L N 1.752 122.926 121.223 -0.082 0.000 2.276 93 L HA 0.742 5.082 4.340 -0.000 0.000 0.286 93 L C -0.096 176.609 176.870 -0.275 0.000 1.024 93 L CA -0.911 53.791 54.840 -0.231 0.000 0.826 93 L CB 0.667 42.578 42.059 -0.247 0.000 1.211 93 L HN 0.326 nan 8.230 nan 0.000 0.422 97 A N 0.015 122.836 122.820 0.002 0.000 2.346 97 A HA 0.552 4.872 4.320 -0.000 0.000 0.252 97 A C 0.995 178.433 177.584 -0.243 0.000 1.089 97 A CA 0.603 52.495 52.037 -0.243 0.000 0.797 97 A CB 0.486 19.110 19.000 -0.627 0.000 1.047 97 A HN 0.161 nan 8.150 nan 0.000 0.494 98 D N -0.732 119.540 120.400 -0.214 0.000 2.224 98 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 98 D C -0.093 176.116 176.300 -0.151 0.000 0.965 98 D CA 1.700 55.621 54.000 -0.131 0.000 0.852 98 D CB 0.231 40.973 40.800 -0.097 0.000 0.947 98 D HN 0.574 nan 8.370 nan 0.000 0.494 99 D N -2.288 117.931 120.400 -0.302 0.000 2.622 99 D HA 0.232 4.872 4.640 -0.000 0.000 0.255 99 D C -1.807 174.215 176.300 -0.463 0.000 1.246 99 D CA -0.724 53.140 54.000 -0.227 0.000 0.795 99 D CB 0.963 41.695 40.800 -0.114 0.000 1.369 99 D HN -0.179 nan 8.370 nan 0.000 0.425 100 Y N 0.509 120.787 120.300 -0.037 0.000 2.477 100 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 100 Y C -0.648 175.222 175.900 -0.050 0.000 0.981 100 Y CA -1.031 57.049 58.100 -0.032 0.000 1.033 100 Y CB 1.985 40.452 38.460 0.012 0.000 1.245 100 Y HN 0.205 nan 8.280 nan 0.000 0.455 101 L N 6.124 127.380 121.223 0.055 0.000 2.401 101 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 101 L C -2.928 173.985 176.870 0.071 0.000 1.004 101 L CA -2.437 52.377 54.840 -0.044 0.000 0.881 101 L CB 1.017 42.874 42.059 -0.335 0.000 1.219 101 L HN 0.282 nan 8.230 nan 0.000 0.441 102 P HA 0.206 nan 4.420 nan 0.000 0.275 102 P C -1.071 176.393 177.300 0.274 0.000 1.228 102 P CA -0.206 63.003 63.100 0.182 0.000 0.786 102 P CB 0.577 32.343 31.700 0.110 0.000 0.927 103 K N 3.054 123.602 120.400 0.248 0.000 2.174 103 K HA 0.377 4.696 4.320 -0.000 0.000 0.275 103 K C -1.861 174.795 176.600 0.094 0.000 1.015 103 K CA -1.416 54.993 56.287 0.203 0.000 0.933 103 K CB -0.022 32.552 32.500 0.124 0.000 1.025 103 K HN 0.464 nan 8.250 nan 0.000 0.463 104 P HA 0.324 nan 4.420 nan 0.000 0.284 104 P C -1.196 176.133 177.300 0.049 0.000 1.258 104 P CA -0.503 62.569 63.100 -0.045 0.000 0.824 104 P CB 0.586 32.241 31.700 -0.075 0.000 1.038 105 F N -1.713 118.246 119.950 0.015 0.000 2.643 105 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 105 F C -0.873 174.934 175.800 0.012 0.000 1.096 105 F CA -1.326 56.683 58.000 0.015 0.000 0.953 105 F CB 0.863 39.873 39.000 0.018 0.000 1.345 105 F HN 0.091 nan 8.300 nan 0.000 0.468 106 D N 1.547 122.117 120.400 0.284 0.000 2.210 106 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 106 D C 0.809 177.301 176.300 0.320 0.000 1.078 106 D CA -0.202 53.908 54.000 0.183 0.000 0.875 106 D CB 1.876 42.751 40.800 0.126 0.000 1.175 106 D HN 0.720 nan 8.370 nan 0.000 0.440 107 L N 5.153 126.509 121.223 0.222 0.000 2.127 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 107 L C 2.293 179.244 176.870 0.134 0.000 1.089 107 L CA 1.670 56.640 54.840 0.216 0.000 0.757 107 L CB -0.292 41.844 42.059 0.129 0.000 0.899 107 L HN 0.439 nan 8.230 nan 0.000 0.434 108 R N -0.795 119.769 120.500 0.107 0.000 2.091 108 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 108 R C 2.171 178.514 176.300 0.071 0.000 1.136 108 R CA 1.516 57.663 56.100 0.079 0.000 0.959 108 R CB -0.331 30.011 30.300 0.070 0.000 0.856 108 R HN 0.345 nan 8.270 nan 0.000 0.437 109 E N 1.179 121.433 120.200 0.089 0.000 2.072 109 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 109 E C 1.836 178.428 176.600 -0.013 0.000 0.985 109 E CA 0.883 57.317 56.400 0.055 0.000 0.801 109 E CB -0.211 29.538 29.700 0.083 0.000 0.750 109 E HN 0.265 nan 8.360 nan 0.000 0.452 110 L N 0.054 121.252 121.223 -0.042 0.000 2.012 110 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 110 L C 2.301 179.104 176.870 -0.112 0.000 1.073 110 L CA 1.674 56.410 54.840 -0.174 0.000 0.748 110 L CB -0.263 41.669 42.059 -0.212 0.000 0.891 110 L HN 0.236 nan 8.230 nan 0.000 0.431 111 I N -0.113 120.428 120.570 -0.049 0.000 2.226 111 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 111 I C 2.764 178.877 176.117 -0.007 0.000 1.100 111 I CA 1.109 62.383 61.300 -0.043 0.000 1.374 111 I CB -0.633 37.380 38.000 0.022 0.000 1.057 111 I HN 0.384 nan 8.210 nan 0.000 0.413 112 A N 0.944 123.773 122.820 0.015 0.000 1.908 112 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 112 A C 2.401 179.983 177.584 -0.003 0.000 1.181 112 A CA 1.672 53.727 52.037 0.030 0.000 0.627 112 A CB -0.589 18.440 19.000 0.049 0.000 0.818 112 A HN 0.329 nan 8.150 nan 0.000 0.445 113 R N -0.854 119.624 120.500 -0.037 0.000 2.092 113 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 113 R C 2.028 178.282 176.300 -0.076 0.000 1.119 113 R CA 1.303 57.368 56.100 -0.059 0.000 0.970 113 R CB -0.513 29.732 30.300 -0.092 0.000 0.864 113 R HN 0.390 nan 8.270 nan 0.000 0.440 114 V N 1.028 120.883 119.914 -0.098 0.000 2.295 114 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 114 V C 2.251 178.323 176.094 -0.036 0.000 1.049 114 V CA 1.805 64.040 62.300 -0.108 0.000 1.024 114 V CB -0.446 31.249 31.823 -0.213 0.000 0.648 114 V HN 0.302 nan 8.190 nan 0.000 0.447 115 R N -0.048 120.456 120.500 0.006 0.000 2.092 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 115 R C 2.404 178.666 176.300 -0.063 0.000 1.119 115 R CA 1.353 57.471 56.100 0.029 0.000 0.970 115 R CB -0.531 29.802 30.300 0.054 0.000 0.864 115 R HN 0.544 nan 8.270 nan 0.000 0.440 116 A N 1.164 123.939 122.820 -0.075 0.000 1.898 116 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 116 A C 2.139 179.677 177.584 -0.076 0.000 1.181 116 A CA 1.008 52.983 52.037 -0.104 0.000 0.620 116 A CB -0.451 18.517 19.000 -0.053 0.000 0.819 116 A HN 0.165 nan 8.150 nan 0.000 0.442 117 L N -0.596 120.594 121.223 -0.056 0.000 2.046 117 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 117 L C 2.480 179.329 176.870 -0.036 0.000 1.077 117 L CA 1.233 56.044 54.840 -0.047 0.000 0.747 117 L CB -0.522 41.503 42.059 -0.057 0.000 0.896 117 L HN 0.388 nan 8.230 nan 0.000 0.432 118 I N 0.014 120.569 120.570 -0.024 0.000 2.142 118 I HA -0.309 3.860 4.170 -0.000 0.000 0.240 118 I C 2.877 178.974 176.117 -0.033 0.000 1.078 118 I CA 1.532 62.828 61.300 -0.005 0.000 1.343 118 I CB -0.333 37.690 38.000 0.038 0.000 1.046 118 I HN 0.337 nan 8.210 nan 0.000 0.405 119 R N 1.325 121.780 120.500 -0.076 0.000 2.092 119 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 119 R C 2.203 178.462 176.300 -0.067 0.000 1.119 119 R CA 1.209 57.249 56.100 -0.100 0.000 0.970 119 R CB -0.499 29.672 30.300 -0.215 0.000 0.864 119 R HN 0.262 nan 8.270 nan 0.000 0.440 120 R N 0.268 120.733 120.500 -0.060 0.000 2.148 120 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 120 R C 1.167 177.456 176.300 -0.019 0.000 1.088 120 R CA 1.068 57.149 56.100 -0.031 0.000 0.985 120 R CB 0.145 30.431 30.300 -0.023 0.000 0.880 120 R HN 0.089 nan 8.270 nan 0.000 0.451 121 K N 0.088 120.476 120.400 -0.020 0.000 2.358 121 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 121 K C 0.269 176.863 176.600 -0.009 0.000 1.025 121 K CA 0.057 56.337 56.287 -0.012 0.000 1.104 121 K CB 0.696 33.189 32.500 -0.011 0.000 0.855 121 K HN 0.059 nan 8.250 nan 0.000 0.531 122 S N 0.960 116.653 115.700 -0.012 0.000 2.549 122 S HA 0.154 4.624 4.470 -0.000 0.000 0.283 122 S C 0.138 174.733 174.600 -0.007 0.000 1.320 122 S CA -0.680 57.514 58.200 -0.009 0.000 1.058 122 S CB 0.768 63.960 63.200 -0.012 0.000 0.882 122 S HN 0.186 nan 8.310 nan 0.000 0.498 123 E N 1.768 121.964 120.200 -0.006 0.000 2.405 123 E HA 0.260 4.610 4.350 -0.000 0.000 0.253 123 E C 0.066 176.663 176.600 -0.005 0.000 1.257 123 E CA -0.519 55.878 56.400 -0.005 0.000 0.960 123 E CB 0.249 29.945 29.700 -0.006 0.000 1.077 123 E HN 0.848 nan 8.360 nan 0.000 0.512 124 S N 0.836 116.534 115.700 -0.004 0.000 4.004 124 S HA -0.159 4.311 4.470 -0.000 0.000 0.480 124 S C -0.270 174.329 174.600 -0.003 0.000 1.098 124 S CA 0.620 58.818 58.200 -0.003 0.000 1.033 124 S CB -0.404 62.792 63.200 -0.006 0.000 0.714 124 S HN 0.323 nan 8.310 nan 0.000 0.501 125 K N 1.803 122.203 120.400 0.000 0.000 2.259 125 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 125 K C 1.221 177.824 176.600 0.005 0.000 0.936 125 K CA -0.396 55.893 56.287 0.002 0.000 0.810 125 K CB 1.555 34.056 32.500 0.001 0.000 1.143 125 K HN 0.637 nan 8.250 nan 0.000 0.427 126 S N -0.127 115.575 115.700 0.004 0.000 2.382 126 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 126 S C 1.507 176.116 174.600 0.015 0.000 1.027 126 S CA 1.720 59.924 58.200 0.007 0.000 0.991 126 S CB -0.434 62.769 63.200 0.005 0.000 0.823 126 S HN 0.799 nan 8.310 nan 0.000 0.469 127 T N -1.255 113.309 114.554 0.017 0.000 3.176 127 T HA 0.371 4.720 4.350 -0.000 0.000 0.263 127 T C -0.106 174.619 174.700 0.042 0.000 1.021 127 T CA -0.577 61.541 62.100 0.029 0.000 0.905 127 T CB -0.180 68.701 68.868 0.022 0.000 1.057 127 T HN 0.379 nan 8.240 nan 0.000 0.558 128 K N 1.444 121.864 120.400 0.034 0.000 2.376 128 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 128 K C -1.327 175.294 176.600 0.035 0.000 0.939 128 K CA -0.931 55.380 56.287 0.041 0.000 0.809 128 K CB 1.155 33.669 32.500 0.024 0.000 1.121 128 K HN 0.211 nan 8.250 nan 0.000 0.425 129 L N 4.001 125.252 121.223 0.047 0.000 2.334 129 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 129 L C -0.881 176.004 176.870 0.024 0.000 1.014 129 L CA -1.272 53.583 54.840 0.024 0.000 0.815 129 L CB 2.105 44.174 42.059 0.016 0.000 1.268 129 L HN 0.379 nan 8.230 nan 0.000 0.428 130 V N 1.168 121.085 119.914 0.005 0.000 2.789 130 V HA 0.400 4.519 4.120 -0.000 0.000 0.311 130 V C -1.012 175.075 176.094 -0.011 0.000 1.073 130 V CA -0.650 61.651 62.300 0.003 0.000 0.921 130 V CB 2.197 34.022 31.823 0.003 0.000 1.009 130 V HN 0.879 nan 8.190 nan 0.000 0.426 131 C N 4.561 123.852 119.300 -0.015 0.000 2.547 131 C HA 0.733 5.192 4.460 -0.000 0.000 0.327 131 C C 1.043 176.019 174.990 -0.023 0.000 1.076 131 C CA 0.549 59.554 59.018 -0.023 0.000 1.390 131 C CB -0.523 27.200 27.740 -0.029 0.000 1.918 131 C HN 1.668 nan 8.230 nan 0.000 0.438 132 G N 6.261 115.052 108.800 -0.015 0.000 2.596 132 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.304 132 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.304 132 G C 0.528 175.421 174.900 -0.012 0.000 1.189 132 G CA 0.906 45.999 45.100 -0.011 0.000 0.986 132 G HN 1.082 nan 8.290 nan 0.000 0.548 133 D N 0.519 120.905 120.400 -0.023 0.000 2.340 133 D HA 0.317 4.957 4.640 -0.000 0.000 0.217 133 D C 0.955 177.229 176.300 -0.044 0.000 1.081 133 D CA 0.010 53.999 54.000 -0.018 0.000 0.842 133 D CB 0.239 41.041 40.800 0.002 0.000 0.934 133 D HN 0.523 nan 8.370 nan 0.000 0.511 134 L N 1.043 122.231 121.223 -0.059 0.000 2.305 134 L HA 0.421 4.760 4.340 -0.000 0.000 0.281 134 L C -0.779 176.098 176.870 0.012 0.000 1.085 134 L CA -0.491 54.320 54.840 -0.049 0.000 0.813 134 L CB 0.916 42.930 42.059 -0.076 0.000 1.157 134 L HN -0.086 nan 8.230 nan 0.000 0.436 135 I N 5.740 126.354 120.570 0.073 0.000 2.433 135 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 135 I C -1.112 175.121 176.117 0.193 0.000 1.001 135 I CA -0.752 60.618 61.300 0.117 0.000 1.119 135 I CB 1.757 39.828 38.000 0.118 0.000 1.289 135 I HN 0.406 nan 8.210 nan 0.000 0.438 136 L N 5.615 126.933 121.223 0.158 0.000 2.313 136 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 136 L C -0.134 176.867 176.870 0.218 0.000 1.013 136 L CA -0.251 54.719 54.840 0.216 0.000 0.816 136 L CB 1.195 43.351 42.059 0.162 0.000 1.236 136 L HN 0.421 nan 8.230 nan 0.000 0.419 137 D N 1.221 121.783 120.400 0.269 0.000 2.441 137 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 137 D C 1.140 177.524 176.300 0.140 0.000 1.156 137 D CA -0.010 54.102 54.000 0.187 0.000 0.896 137 D CB 1.077 42.013 40.800 0.227 0.000 1.028 137 D HN 0.685 nan 8.370 nan 0.000 0.509 138 T N 0.546 115.181 114.554 0.135 0.000 3.085 138 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 138 T C 1.671 176.405 174.700 0.057 0.000 1.127 138 T CA 0.640 62.825 62.100 0.142 0.000 1.103 138 T CB 0.159 69.110 68.868 0.139 0.000 0.921 138 T HN 0.237 nan 8.240 nan 0.000 0.510 139 A N 2.100 124.940 122.820 0.034 0.000 1.970 139 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 139 A C 2.510 180.080 177.584 -0.025 0.000 1.170 139 A CA 1.524 53.564 52.037 0.006 0.000 0.645 139 A CB -0.777 18.226 19.000 0.005 0.000 0.816 139 A HN 0.684 nan 8.150 nan 0.000 0.447 140 T N -4.269 110.263 114.554 -0.037 0.000 3.044 140 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 140 T C 0.342 174.920 174.700 -0.204 0.000 1.019 140 T CA 0.293 62.346 62.100 -0.078 0.000 0.921 140 T CB -0.305 68.547 68.868 -0.027 0.000 1.053 140 T HN 0.413 nan 8.240 nan 0.000 0.533 141 K N 1.311 121.520 120.400 -0.318 0.000 3.257 141 K HA -0.158 4.162 4.320 -0.000 0.000 0.270 141 K C -0.734 175.305 176.600 -0.935 0.000 0.984 141 K CA 0.562 56.285 56.287 -0.941 0.000 0.739 141 K CB -1.319 30.662 32.500 -0.866 0.000 1.351 141 K HN 0.545 nan 8.250 nan 0.000 0.463 142 K N -0.099 120.057 120.400 -0.407 0.000 2.385 142 K HA 0.765 5.085 4.320 -0.000 0.000 0.248 142 K C -0.813 175.719 176.600 -0.113 0.000 0.955 142 K CA -0.726 55.401 56.287 -0.266 0.000 0.816 142 K CB 2.269 34.638 32.500 -0.220 0.000 1.250 142 K HN 0.217 nan 8.250 nan 0.000 0.434 143 A N 1.925 124.565 122.820 -0.300 0.000 2.386 143 A HA 0.771 5.091 4.320 -0.000 0.000 0.311 143 A C -1.758 175.533 177.584 -0.489 0.000 1.068 143 A CA -0.578 51.355 52.037 -0.172 0.000 0.743 143 A CB 0.681 19.687 19.000 0.011 0.000 1.258 143 A HN 0.631 nan 8.150 nan 0.000 0.429 144 Y N -0.051 120.273 120.300 0.041 0.000 2.534 144 Y HA 0.808 5.358 4.550 -0.000 0.000 0.345 144 Y C 0.103 175.997 175.900 -0.008 0.000 1.031 144 Y CA -0.664 57.453 58.100 0.027 0.000 1.022 144 Y CB 2.345 40.825 38.460 0.033 0.000 1.292 144 Y HN 0.834 nan 8.280 nan 0.000 0.459 145 R N 0.104 120.692 120.500 0.146 0.000 2.561 145 R HA 0.506 4.846 4.340 -0.000 0.000 0.266 145 R C 0.007 176.417 176.300 0.184 0.000 1.091 145 R CA -0.016 56.100 56.100 0.028 0.000 0.927 145 R CB 1.829 31.968 30.300 -0.269 0.000 1.240 145 R HN 1.059 nan 8.270 nan 0.000 0.449 146 G N 1.753 110.688 108.800 0.225 0.000 2.249 146 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 146 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 146 G C 0.189 175.207 174.900 0.198 0.000 1.036 146 G CA 0.806 46.095 45.100 0.315 0.000 0.824 146 G HN 0.963 nan 8.290 nan 0.000 0.504 147 S N -2.192 113.599 115.700 0.150 0.000 3.380 147 S HA -0.195 4.275 4.470 -0.000 0.000 0.300 147 S C 0.554 175.241 174.600 0.145 0.000 1.255 147 S CA 2.073 60.338 58.200 0.109 0.000 0.963 147 S CB -0.770 62.473 63.200 0.071 0.000 1.106 147 S HN 1.096 nan 8.310 nan 0.000 0.629 148 K N 0.850 121.371 120.400 0.202 0.000 2.378 148 K HA 0.421 4.740 4.320 -0.000 0.000 0.252 148 K C -0.214 176.537 176.600 0.252 0.000 0.931 148 K CA -0.694 55.715 56.287 0.204 0.000 0.794 148 K CB 1.983 34.581 32.500 0.164 0.000 1.181 148 K HN 0.277 nan 8.250 nan 0.000 0.425 149 E N 3.030 123.366 120.200 0.227 0.000 2.384 149 E HA 0.089 4.439 4.350 -0.000 0.000 0.266 149 E C -0.762 175.817 176.600 -0.035 0.000 1.012 149 E CA -0.236 56.168 56.400 0.007 0.000 0.901 149 E CB 0.579 30.270 29.700 -0.016 0.000 0.967 149 E HN 0.364 nan 8.360 nan 0.000 0.435 150 I N 3.706 124.203 120.570 -0.122 0.000 2.331 150 I HA 0.048 4.218 4.170 -0.000 0.000 0.292 150 I C 0.070 176.152 176.117 -0.059 0.000 0.998 150 I CA -0.421 60.849 61.300 -0.050 0.000 1.267 150 I CB 1.135 39.108 38.000 -0.044 0.000 1.386 150 I HN 0.498 nan 8.210 nan 0.000 0.476 151 D N 7.961 128.350 120.400 -0.018 0.000 2.551 151 D HA 0.243 4.883 4.640 -0.000 0.000 0.223 151 D C -0.341 175.957 176.300 -0.002 0.000 1.144 151 D CA -0.010 53.982 54.000 -0.014 0.000 1.025 151 D CB -0.027 40.774 40.800 0.003 0.000 1.085 151 D HN 0.301 nan 8.370 nan 0.000 0.506 152 L N 1.652 122.872 121.223 -0.004 0.000 2.375 152 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 152 L C 1.454 178.338 176.870 0.023 0.000 1.107 152 L CA -0.775 54.078 54.840 0.021 0.000 0.806 152 L CB 1.296 43.390 42.059 0.057 0.000 1.146 152 L HN 0.236 nan 8.230 nan 0.000 0.447 153 T N -1.406 113.165 114.554 0.029 0.000 2.788 153 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 153 T C 0.957 175.677 174.700 0.034 0.000 1.007 153 T CA -0.566 61.550 62.100 0.027 0.000 1.005 153 T CB 1.029 69.921 68.868 0.039 0.000 1.012 153 T HN 0.545 nan 8.240 nan 0.000 0.530 154 K N 0.048 120.462 120.400 0.024 0.000 2.057 154 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 154 K C 2.288 178.916 176.600 0.047 0.000 1.049 154 K CA 1.357 57.666 56.287 0.036 0.000 0.931 154 K CB -0.189 32.316 32.500 0.009 0.000 0.714 154 K HN 0.484 nan 8.250 nan 0.000 0.440 155 K N 1.712 122.101 120.400 -0.019 0.000 2.057 155 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 155 K C 1.617 178.095 176.600 -0.204 0.000 1.050 155 K CA 1.561 57.772 56.287 -0.125 0.000 0.935 155 K CB 0.024 32.379 32.500 -0.240 0.000 0.715 155 K HN 0.139 nan 8.250 nan 0.000 0.439 156 E N -1.149 118.952 120.200 -0.165 0.000 2.058 156 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 156 E C 1.864 178.424 176.600 -0.067 0.000 0.997 156 E CA 1.517 57.843 56.400 -0.123 0.000 0.801 156 E CB -0.328 29.352 29.700 -0.034 0.000 0.746 156 E HN 0.388 nan 8.360 nan 0.000 0.450 157 Y N 1.729 121.987 120.300 -0.071 0.000 2.128 157 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 157 Y C 2.335 178.222 175.900 -0.021 0.000 1.154 157 Y CA 1.581 59.653 58.100 -0.046 0.000 1.149 157 Y CB 0.062 38.495 38.460 -0.045 0.000 0.976 157 Y HN -0.030 nan 8.280 nan 0.000 0.505 158 Q N 0.380 120.205 119.800 0.042 0.000 2.096 158 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 158 Q C 2.454 178.423 176.000 -0.052 0.000 0.982 158 Q CA 2.067 57.887 55.803 0.028 0.000 0.850 158 Q CB -0.497 28.294 28.738 0.088 0.000 0.901 158 Q HN 0.637 nan 8.270 nan 0.000 0.422 159 I N 0.104 120.627 120.570 -0.077 0.000 2.202 159 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 159 I C 2.244 178.322 176.117 -0.065 0.000 1.091 159 I CA 0.513 61.785 61.300 -0.047 0.000 1.368 159 I CB -0.254 37.693 38.000 -0.088 0.000 1.058 159 I HN 0.144 nan 8.210 nan 0.000 0.410 160 L N 0.954 122.074 121.223 -0.171 0.000 2.046 160 L HA -0.242 4.097 4.340 -0.000 0.000 0.208 160 L C 2.450 179.176 176.870 -0.239 0.000 1.077 160 L CA 1.933 56.654 54.840 -0.198 0.000 0.747 160 L CB -0.696 41.217 42.059 -0.242 0.000 0.896 160 L HN 0.248 nan 8.230 nan 0.000 0.432 161 E N -1.771 118.181 120.200 -0.414 0.000 2.077 161 E HA -0.309 4.040 4.350 -0.000 0.000 0.193 161 E C 2.218 178.752 176.600 -0.110 0.000 0.989 161 E CA 1.517 57.725 56.400 -0.320 0.000 0.800 161 E CB -0.355 29.107 29.700 -0.396 0.000 0.746 161 E HN 0.630 nan 8.360 nan 0.000 0.452 162 Y N 1.046 121.262 120.300 -0.140 0.000 2.145 162 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 162 Y C 2.059 177.913 175.900 -0.076 0.000 1.145 162 Y CA 1.588 59.635 58.100 -0.089 0.000 1.148 162 Y CB -0.121 38.302 38.460 -0.061 0.000 0.981 162 Y HN 0.029 nan 8.280 nan 0.000 0.507 163 L N -0.910 120.338 121.223 0.041 0.000 2.046 163 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 163 L C 1.195 178.017 176.870 -0.080 0.000 1.077 163 L CA 0.409 55.249 54.840 -0.000 0.000 0.747 163 L CB -0.843 41.241 42.059 0.042 0.000 0.896 163 L HN -0.042 nan 8.230 nan 0.000 0.432 167 K N 0.902 121.246 120.400 -0.095 0.000 2.414 167 K HA 0.176 4.496 4.320 -0.000 0.000 0.272 167 K C 0.529 177.098 176.600 -0.051 0.000 0.993 167 K CA 0.314 56.565 56.287 -0.060 0.000 0.964 167 K CB 0.560 33.030 32.500 -0.051 0.000 0.925 167 K HN -0.009 nan 8.250 nan 0.000 0.487 168 N N -0.181 118.493 118.700 -0.044 0.000 2.936 168 N HA -0.211 4.529 4.740 -0.000 0.000 0.236 168 N C -0.722 174.764 175.510 -0.040 0.000 0.930 168 N CA 1.309 54.330 53.050 -0.048 0.000 0.966 168 N CB -0.845 37.613 38.487 -0.048 0.000 1.090 168 N HN 0.823 nan 8.380 nan 0.000 0.592 169 R N 1.065 121.544 120.500 -0.034 0.000 2.494 169 R HA 0.491 4.831 4.340 -0.000 0.000 0.305 169 R C -0.413 175.887 176.300 -0.000 0.000 0.959 169 R CA -0.473 55.614 56.100 -0.023 0.000 0.864 169 R CB 1.399 31.681 30.300 -0.031 0.000 1.159 169 R HN -0.111 nan 8.270 nan 0.000 0.446 170 V N 4.986 124.903 119.914 0.005 0.000 2.585 170 V HA 0.096 4.215 4.120 -0.000 0.000 0.296 170 V C -0.029 176.094 176.094 0.047 0.000 1.035 170 V CA -0.074 62.239 62.300 0.022 0.000 1.084 170 V CB 1.254 33.077 31.823 -0.000 0.000 0.953 170 V HN 0.470 nan 8.190 nan 0.000 0.483 171 V N 4.833 124.802 119.914 0.092 0.000 2.417 171 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 171 V C 0.511 176.688 176.094 0.138 0.000 1.024 171 V CA -0.538 61.849 62.300 0.144 0.000 0.861 171 V CB 1.927 33.893 31.823 0.238 0.000 0.985 171 V HN 1.038 nan 8.190 nan 0.000 0.436 172 T N 1.649 116.271 114.554 0.114 0.000 2.828 172 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 172 T C 1.037 175.843 174.700 0.177 0.000 1.019 172 T CA -0.504 61.653 62.100 0.095 0.000 1.031 172 T CB 0.942 69.851 68.868 0.068 0.000 1.001 172 T HN 0.591 nan 8.240 nan 0.000 0.531 173 K N 0.526 121.042 120.400 0.193 0.000 2.097 173 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 173 K C 2.191 178.969 176.600 0.297 0.000 1.049 173 K CA 1.667 58.152 56.287 0.331 0.000 0.933 173 K CB -0.157 32.520 32.500 0.295 0.000 0.717 173 K HN 0.650 nan 8.250 nan 0.000 0.442 174 E N 0.916 121.214 120.200 0.164 0.000 2.051 174 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 174 E C 1.906 178.543 176.600 0.062 0.000 0.991 174 E CA 1.166 57.618 56.400 0.087 0.000 0.799 174 E CB -0.022 29.714 29.700 0.060 0.000 0.748 174 E HN 0.326 nan 8.360 nan 0.000 0.449 175 E N 0.344 120.608 120.200 0.106 0.000 2.077 175 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 175 E C 1.977 178.633 176.600 0.093 0.000 0.989 175 E CA 0.763 57.249 56.400 0.145 0.000 0.800 175 E CB -0.064 29.737 29.700 0.168 0.000 0.746 175 E HN 0.197 nan 8.360 nan 0.000 0.452 176 L N 0.651 121.906 121.223 0.054 0.000 2.017 176 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 176 L C 2.923 179.707 176.870 -0.143 0.000 1.073 176 L CA 1.685 56.509 54.840 -0.026 0.000 0.745 176 L CB -0.453 41.755 42.059 0.249 0.000 0.894 176 L HN 0.293 nan 8.230 nan 0.000 0.432 177 Q N 0.193 119.824 119.800 -0.281 0.000 2.096 177 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 177 Q C 2.038 177.772 176.000 -0.443 0.000 0.982 177 Q CA 2.139 57.466 55.803 -0.793 0.000 0.850 177 Q CB 0.001 28.302 28.738 -0.728 0.000 0.901 177 Q HN 0.629 nan 8.270 nan 0.000 0.422 178 E N -1.207 118.836 120.200 -0.261 0.000 2.153 178 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 178 E C 1.400 177.772 176.600 -0.381 0.000 0.988 178 E CA 1.507 57.734 56.400 -0.287 0.000 0.811 178 E CB -0.281 29.273 29.700 -0.243 0.000 0.746 178 E HN 0.595 nan 8.360 nan 0.000 0.466 179 H N 0.194 119.110 119.070 -0.256 0.000 2.547 179 H HA 0.272 4.827 4.556 -0.000 0.000 0.272 179 H C 0.492 175.720 175.328 -0.168 0.000 0.971 179 H CA 0.090 55.996 56.048 -0.236 0.000 1.245 179 H CB 0.306 29.791 29.762 -0.463 0.000 1.440 179 H HN -0.016 nan 8.280 nan 0.000 0.540 180 L N 0.086 121.251 121.223 -0.097 0.000 2.379 180 L HA 0.085 4.425 4.340 -0.000 0.000 0.269 180 L C 0.521 177.392 176.870 0.002 0.000 1.084 180 L CA -0.685 54.148 54.840 -0.012 0.000 0.802 180 L CB 1.082 43.141 42.059 0.000 0.000 1.175 180 L HN 0.324 nan 8.230 nan 0.000 0.448 188 F N 2.775 122.734 119.950 0.015 0.000 2.063 188 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 188 F C 2.674 178.495 175.800 0.035 0.000 1.109 188 F CA 3.691 61.710 58.000 0.031 0.000 1.212 188 F CB -0.536 38.477 39.000 0.022 0.000 0.973 188 F HN 0.494 nan 8.300 nan 0.000 0.480 189 S N -0.168 115.559 115.700 0.044 0.000 2.365 189 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 189 S C 1.802 176.329 174.600 -0.122 0.000 1.039 189 S CA 1.609 59.784 58.200 -0.042 0.000 1.033 189 S CB -0.967 62.274 63.200 0.069 0.000 0.887 189 S HN 0.499 nan 8.310 nan 0.000 0.447 190 D N 1.744 122.096 120.400 -0.080 0.000 2.084 190 D HA -0.064 4.575 4.640 -0.000 0.000 0.196 190 D C 2.359 178.566 176.300 -0.156 0.000 0.985 190 D CA 1.748 55.696 54.000 -0.087 0.000 0.826 190 D CB -0.821 39.948 40.800 -0.052 0.000 0.978 190 D HN 0.557 nan 8.370 nan 0.000 0.456 191 V N -0.348 119.446 119.914 -0.201 0.000 2.667 191 V HA -0.089 4.030 4.120 -0.000 0.000 0.252 191 V C 2.337 178.187 176.094 -0.407 0.000 1.065 191 V CA 0.727 62.844 62.300 -0.304 0.000 1.083 191 V CB -0.838 30.813 31.823 -0.287 0.000 0.692 191 V HN 0.028 nan 8.190 nan 0.000 0.468 192 L N 2.582 123.555 121.223 -0.416 0.000 2.013 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 192 L C 2.899 179.612 176.870 -0.261 0.000 1.073 192 L CA 2.807 57.414 54.840 -0.389 0.000 0.753 192 L CB -0.900 40.759 42.059 -0.668 0.000 0.890 192 L HN 0.597 nan 8.230 nan 0.000 0.432 193 R N -1.448 118.947 120.500 -0.176 0.000 2.127 193 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 193 R C 1.981 178.206 176.300 -0.124 0.000 1.134 193 R CA 1.663 57.709 56.100 -0.090 0.000 0.975 193 R CB -1.037 29.260 30.300 -0.004 0.000 0.865 193 R HN 0.349 nan 8.270 nan 0.000 0.447 194 S N 0.565 116.158 115.700 -0.179 0.000 2.371 194 S HA -0.078 4.391 4.470 -0.000 0.000 0.224 194 S C 1.675 176.186 174.600 -0.149 0.000 1.029 194 S CA 0.874 58.969 58.200 -0.174 0.000 0.978 194 S CB -0.347 62.714 63.200 -0.232 0.000 0.833 194 S HN 0.443 nan 8.310 nan 0.000 0.466 195 H N 1.263 120.254 119.070 -0.132 0.000 2.319 195 H HA -0.002 4.553 4.556 -0.000 0.000 0.299 195 H C 2.157 177.389 175.328 -0.159 0.000 1.092 195 H CA 1.112 57.082 56.048 -0.129 0.000 1.302 195 H CB -0.454 29.221 29.762 -0.145 0.000 1.373 195 H HN 0.284 nan 8.280 nan 0.000 0.497 196 I N 0.922 121.421 120.570 -0.118 0.000 2.252 196 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 196 I C 2.523 178.583 176.117 -0.095 0.000 1.102 196 I CA 0.916 62.090 61.300 -0.210 0.000 1.385 196 I CB -0.765 36.922 38.000 -0.521 0.000 1.064 196 I HN 0.197 nan 8.210 nan 0.000 0.414 197 K N 1.428 121.788 120.400 -0.068 0.000 2.063 197 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 197 K C 1.760 178.348 176.600 -0.020 0.000 1.048 197 K CA 2.054 58.321 56.287 -0.033 0.000 0.928 197 K CB -0.106 32.376 32.500 -0.030 0.000 0.713 197 K HN 0.407 nan 8.250 nan 0.000 0.442 198 N N 0.463 119.155 118.700 -0.014 0.000 2.188 198 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 198 N C 1.919 177.432 175.510 0.005 0.000 1.018 198 N CA 0.822 53.875 53.050 0.006 0.000 0.858 198 N CB -0.019 38.484 38.487 0.028 0.000 0.989 198 N HN 0.110 nan 8.380 nan 0.000 0.426 199 L N 1.021 122.240 121.223 -0.007 0.000 2.046 199 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 199 L C 2.678 179.538 176.870 -0.017 0.000 1.077 199 L CA 1.078 55.906 54.840 -0.020 0.000 0.747 199 L CB -0.281 41.750 42.059 -0.047 0.000 0.896 199 L HN 0.236 nan 8.230 nan 0.000 0.432 200 R N 0.603 121.091 120.500 -0.019 0.000 2.081 200 R HA -0.253 4.087 4.340 -0.000 0.000 0.235 200 R C 2.320 178.624 176.300 0.005 0.000 1.131 200 R CA 2.011 58.102 56.100 -0.014 0.000 0.960 200 R CB -0.153 30.135 30.300 -0.020 0.000 0.856 200 R HN 0.201 nan 8.270 nan 0.000 0.436 201 K N 0.559 120.966 120.400 0.010 0.000 2.026 201 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 201 K C 1.914 178.541 176.600 0.045 0.000 1.048 201 K CA 1.767 58.070 56.287 0.027 0.000 0.929 201 K CB 0.075 32.587 32.500 0.019 0.000 0.713 201 K HN 0.142 nan 8.250 nan 0.000 0.439 202 K N -0.047 120.372 120.400 0.032 0.000 2.148 202 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 202 K C 1.957 178.584 176.600 0.045 0.000 1.050 202 K CA 1.184 57.495 56.287 0.040 0.000 0.942 202 K CB 0.167 32.681 32.500 0.023 0.000 0.724 202 K HN 0.011 nan 8.250 nan 0.000 0.446 203 V N 1.386 121.307 119.914 0.012 0.000 2.379 203 V HA -0.132 3.987 4.120 -0.000 0.000 0.243 203 V C 1.233 177.303 176.094 -0.040 0.000 1.035 203 V CA 1.635 63.910 62.300 -0.042 0.000 1.035 203 V CB -0.101 31.684 31.823 -0.064 0.000 0.673 203 V HN 0.220 nan 8.190 nan 0.000 0.457 204 D N -0.570 119.860 120.400 0.051 0.000 2.389 204 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 204 D C 1.020 177.486 176.300 0.277 0.000 1.055 204 D CA 0.050 54.130 54.000 0.133 0.000 0.856 204 D CB 0.218 41.051 40.800 0.054 0.000 0.957 204 D HN 0.323 nan 8.370 nan 0.000 0.509 205 K N 0.536 121.065 120.400 0.214 0.000 2.472 205 K HA 0.205 4.525 4.320 -0.000 0.000 0.280 205 K C 1.110 177.793 176.600 0.140 0.000 1.028 205 K CA 1.041 57.417 56.287 0.149 0.000 1.045 205 K CB 0.269 32.824 32.500 0.091 0.000 0.902 205 K HN 0.101 nan 8.250 nan 0.000 0.478 206 G N 3.109 111.916 108.800 0.011 0.000 2.179 206 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 206 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 206 G C -0.315 174.382 174.900 -0.340 0.000 0.977 206 G CA 0.160 45.151 45.100 -0.182 0.000 0.641 206 G HN 0.486 nan 8.290 nan 0.000 0.533 207 F N 0.996 120.954 119.950 0.013 0.000 2.469 207 F HA 0.548 5.074 4.527 -0.000 0.000 0.332 207 F C 1.553 177.363 175.800 0.017 0.000 1.103 207 F CA -0.716 57.295 58.000 0.018 0.000 0.979 207 F CB 1.546 40.559 39.000 0.023 0.000 1.137 207 F HN -0.049 nan 8.300 nan 0.000 0.463 208 K N 2.036 122.539 120.400 0.173 0.000 2.026 208 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 208 K C -0.056 176.616 176.600 0.121 0.000 1.048 208 K CA 1.405 57.758 56.287 0.111 0.000 0.929 208 K CB -0.486 32.063 32.500 0.083 0.000 0.713 208 K HN 0.481 nan 8.250 nan 0.000 0.439 209 K N 2.206 122.693 120.400 0.145 0.000 2.349 209 K HA 0.126 4.446 4.320 -0.000 0.000 0.289 209 K C -0.392 176.275 176.600 0.113 0.000 1.064 209 K CA -0.220 56.136 56.287 0.115 0.000 0.947 209 K CB 0.749 33.305 32.500 0.094 0.000 1.007 209 K HN -0.012 nan 8.250 nan 0.000 0.478 210 K N 4.259 124.730 120.400 0.118 0.000 2.253 210 K HA 0.211 4.531 4.320 -0.000 0.000 0.277 210 K C 0.832 177.529 176.600 0.161 0.000 1.053 210 K CA -0.121 56.215 56.287 0.082 0.000 0.892 210 K CB 1.033 33.521 32.500 -0.019 0.000 1.102 210 K HN 0.544 nan 8.250 nan 0.000 0.469 211 I N 1.689 122.311 120.570 0.087 0.000 2.494 211 I HA -0.041 4.129 4.170 -0.000 0.000 0.250 211 I C 0.644 176.884 176.117 0.205 0.000 1.112 211 I CA 0.477 61.849 61.300 0.121 0.000 1.438 211 I CB 0.254 38.261 38.000 0.011 0.000 1.111 211 I HN 0.375 nan 8.210 nan 0.000 0.431 212 I N 2.451 123.071 120.570 0.083 0.000 2.337 212 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 212 I C 0.041 176.169 176.117 0.018 0.000 1.046 212 I CA 0.425 61.770 61.300 0.074 0.000 1.324 212 I CB -0.516 37.488 38.000 0.007 0.000 1.409 212 I HN 0.148 nan 8.210 nan 0.000 0.494 213 H N 4.066 123.180 119.070 0.073 0.000 2.679 213 H HA 0.503 5.059 4.556 -0.000 0.000 0.367 213 H C -0.526 174.885 175.328 0.139 0.000 1.162 213 H CA -0.518 55.579 56.048 0.082 0.000 1.181 213 H CB 2.533 32.325 29.762 0.051 0.000 1.693 213 H HN 0.377 nan 8.280 nan 0.000 0.538 214 T N 2.169 116.849 114.554 0.210 0.000 2.824 214 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 214 T C -0.192 174.532 174.700 0.040 0.000 0.993 214 T CA -0.655 61.532 62.100 0.145 0.000 0.967 214 T CB 1.458 70.431 68.868 0.176 0.000 0.960 214 T HN 0.196 nan 8.240 nan 0.000 0.441 215 V N 4.151 124.025 119.914 -0.068 0.000 2.294 215 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 215 V C 0.758 176.786 176.094 -0.109 0.000 1.027 215 V CA -0.903 61.360 62.300 -0.062 0.000 0.823 215 V CB 0.559 32.346 31.823 -0.060 0.000 1.030 215 V HN 0.739 nan 8.190 nan 0.000 0.457 216 R N 3.681 124.145 120.500 -0.060 0.000 2.485 216 R HA 0.186 4.526 4.340 -0.000 0.000 0.304 216 R C 1.347 177.607 176.300 -0.066 0.000 0.934 216 R CA 1.398 57.464 56.100 -0.057 0.000 1.102 216 R CB -0.186 30.101 30.300 -0.023 0.000 0.906 216 R HN 1.122 nan 8.270 nan 0.000 0.407 217 G N 3.908 112.659 108.800 -0.081 0.000 2.184 217 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 217 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 217 G C 0.436 175.288 174.900 -0.079 0.000 0.975 217 G CA 0.238 45.299 45.100 -0.064 0.000 0.642 217 G HN 0.554 nan 8.290 nan 0.000 0.536 218 I N -0.706 119.789 120.570 -0.126 0.000 3.534 218 I HA 0.507 4.677 4.170 -0.000 0.000 0.251 218 I C 1.583 177.592 176.117 -0.180 0.000 1.136 218 I CA 1.788 63.020 61.300 -0.113 0.000 1.475 218 I CB -0.337 37.613 38.000 -0.084 0.000 1.526 218 I HN 0.701 nan 8.210 nan 0.000 0.454 219 G N -0.528 108.070 108.800 -0.337 0.000 2.364 219 G HA2 0.409 4.368 3.960 -0.000 0.000 0.286 219 G HA3 0.409 4.368 3.960 -0.000 0.000 0.286 219 G C -2.162 172.300 174.900 -0.731 0.000 1.241 219 G CA -0.436 44.371 45.100 -0.489 0.000 0.887 219 G HN -0.022 nan 8.290 nan 0.000 0.484 220 Y N -1.790 118.547 120.300 0.062 0.000 2.576 220 Y HA 0.798 5.348 4.550 -0.000 0.000 0.346 220 Y C -0.194 175.745 175.900 0.065 0.000 1.018 220 Y CA -0.993 57.146 58.100 0.065 0.000 1.050 220 Y CB 2.513 41.010 38.460 0.062 0.000 1.280 220 Y HN 0.685 nan 8.280 nan 0.000 0.474 221 V N 0.986 121.038 119.914 0.230 0.000 2.891 221 V HA 0.859 4.979 4.120 -0.000 0.000 0.304 221 V C -1.516 174.655 176.094 0.129 0.000 1.171 221 V CA -0.706 61.673 62.300 0.131 0.000 0.943 221 V CB 1.694 33.553 31.823 0.060 0.000 1.037 221 V HN 1.001 nan 8.190 nan 0.000 0.427 222 A N 7.153 130.015 122.820 0.071 0.000 2.260 222 A HA 0.843 5.163 4.320 -0.000 0.000 0.308 222 A C -0.041 177.553 177.584 0.017 0.000 1.254 222 A CA -0.542 51.528 52.037 0.055 0.000 0.874 222 A CB 0.423 19.430 19.000 0.011 0.000 1.153 222 A HN 0.838 nan 8.150 nan 0.000 0.527 223 R N 1.818 122.334 120.500 0.027 0.000 2.589 223 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 223 R C -1.027 175.262 176.300 -0.019 0.000 0.963 223 R CA -0.513 55.559 56.100 -0.047 0.000 0.905 223 R CB 1.528 31.705 30.300 -0.205 0.000 1.144 223 R HN 0.824 nan 8.270 nan 0.000 0.459 224 D N 0.469 120.850 120.400 -0.032 0.000 2.636 224 D HA 0.120 4.760 4.640 -0.000 0.000 0.270 224 D C -0.359 175.928 176.300 -0.021 0.000 1.430 224 D CA -0.214 53.776 54.000 -0.017 0.000 0.796 224 D CB 0.463 41.255 40.800 -0.013 0.000 1.117 224 D HN 0.464 nan 8.370 nan 0.000 0.480 225 E N 0.000 120.178 120.200 -0.037 0.000 2.725 225 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 225 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 225 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440