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 2wqk_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTFLLVNDDG YFSPGINALR EALKSLGRVV VVAPDRNLSG VGHSLTFTEP DATA SEQUENCE LKMRKIDTDF YTVIDGTPAD CVHLGYRVIL EEKKPDLVLS GINEGPNLGE DATA SEQUENCE DITYSGTVSG AMEGRILGIP SIAFSAFGRE NIMFEEIAKV CVDIVKKVLN DATA SEQUENCE EGIPEDTYLN VNIPNLRYEE IKGIKVTRQG KRAYKERVFK YIDPYGKPFY DATA SEQUENCE WIAAEEFGWH AEEGTDYWAV LNGYVSVTPL HLDLTNYKVM KSIKYLED 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.981 177.300 -0.531 0.000 1.155 2 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 2 P CB 0.000 31.568 31.700 -0.221 0.000 0.726 3 T N 0.566 114.775 114.554 -0.575 0.000 2.886 3 T HA 0.744 5.150 4.350 0.094 0.000 0.292 3 T C -1.154 173.218 174.700 -0.546 0.000 1.012 3 T CA -0.362 61.404 62.100 -0.557 0.000 0.982 3 T CB 0.610 69.349 68.868 -0.215 0.000 1.018 3 T HN 0.183 nan 8.240 nan 0.000 0.451 4 F N 2.145 122.112 119.950 0.029 0.000 2.495 4 F HA 0.666 5.249 4.527 0.093 0.000 0.327 4 F C -0.303 175.510 175.800 0.021 0.000 1.103 4 F CA -1.615 56.402 58.000 0.028 0.000 0.949 4 F CB 1.140 40.162 39.000 0.037 0.000 1.142 4 F HN 0.271 nan 8.300 nan 0.000 0.457 5 L N 4.910 126.246 121.223 0.188 0.000 2.265 5 L HA 0.635 5.031 4.340 0.094 0.000 0.289 5 L C -1.340 175.585 176.870 0.092 0.000 1.033 5 L CA -0.633 54.268 54.840 0.101 0.000 0.814 5 L CB 0.839 42.933 42.059 0.058 0.000 1.203 5 L HN 0.590 nan 8.230 nan 0.000 0.423 6 L N 7.478 128.738 121.223 0.061 0.000 2.325 6 L HA 0.787 5.183 4.340 0.094 0.000 0.281 6 L C -0.664 176.194 176.870 -0.019 0.000 1.004 6 L CA -0.378 54.482 54.840 0.033 0.000 0.823 6 L CB 1.625 43.702 42.059 0.029 0.000 1.236 6 L HN 0.523 nan 8.230 nan 0.000 0.415 7 V N 2.830 122.739 119.914 -0.009 0.000 3.155 7 V HA 0.859 5.035 4.120 0.094 0.000 0.313 7 V C -0.882 175.196 176.094 -0.027 0.000 1.162 7 V CA -0.424 61.860 62.300 -0.027 0.000 1.048 7 V CB 2.060 33.874 31.823 -0.016 0.000 1.092 7 V HN 1.068 nan 8.190 nan 0.000 0.447 8 N N -0.434 118.240 118.700 -0.043 0.000 3.344 8 N HA 0.417 5.213 4.740 0.094 0.000 0.296 8 N C -0.484 174.991 175.510 -0.059 0.000 1.571 8 N CA 0.021 53.042 53.050 -0.049 0.000 0.844 8 N CB 1.379 39.822 38.487 -0.073 0.000 1.718 8 N HN 0.636 nan 8.380 nan 0.000 0.589 9 D N -1.889 118.471 120.400 -0.067 0.000 2.479 9 D HA 0.229 4.925 4.640 0.094 0.000 0.216 9 D C -0.163 176.102 176.300 -0.058 0.000 1.110 9 D CA 0.267 54.230 54.000 -0.062 0.000 0.841 9 D CB 0.324 41.070 40.800 -0.090 0.000 1.040 9 D HN 0.431 nan 8.370 nan 0.000 0.505 10 D N -0.118 120.216 120.400 -0.110 0.000 2.346 10 D HA 0.264 4.960 4.640 0.094 0.000 0.206 10 D C 0.998 177.089 176.300 -0.348 0.000 1.001 10 D CA 0.796 54.705 54.000 -0.152 0.000 0.871 10 D CB 0.956 41.667 40.800 -0.147 0.000 0.943 10 D HN 0.269 nan 8.370 nan 0.000 0.518 11 G N 0.755 109.307 108.800 -0.413 0.000 2.525 11 G HA2 -0.189 3.827 3.960 0.094 0.000 0.685 11 G HA3 -0.189 3.827 3.960 0.094 0.000 0.685 11 G C 0.259 174.686 174.900 -0.789 0.000 1.285 11 G CA -0.376 44.282 45.100 -0.737 0.000 0.849 11 G HN 0.091 nan 8.290 nan 0.000 0.653 12 Y N -0.274 119.770 120.300 -0.426 0.000 2.403 12 Y HA 0.142 4.748 4.550 0.093 0.000 0.291 12 Y C 2.142 178.038 175.900 -0.006 0.000 1.143 12 Y CA 1.857 59.898 58.100 -0.099 0.000 1.257 12 Y CB -0.538 38.037 38.460 0.190 0.000 0.984 12 Y HN 0.808 nan 8.280 nan 0.000 0.550 13 F N 0.862 120.578 119.950 -0.390 0.000 2.797 13 F HA 0.356 4.940 4.527 0.095 0.000 0.302 13 F C 0.973 176.690 175.800 -0.137 0.000 1.130 13 F CA -0.989 56.860 58.000 -0.252 0.000 1.387 13 F CB -1.200 37.520 39.000 -0.465 0.000 1.107 13 F HN 0.034 nan 8.300 nan 0.000 0.577 14 S N 2.440 117.890 115.700 -0.417 0.000 2.572 14 S HA 0.183 4.709 4.470 0.094 0.000 0.279 14 S C -1.221 173.234 174.600 -0.241 0.000 1.341 14 S CA -1.008 57.029 58.200 -0.271 0.000 1.043 14 S CB 0.968 63.938 63.200 -0.383 0.000 0.887 14 S HN 0.041 nan 8.310 nan 0.000 0.516 15 P HA -0.018 nan 4.420 nan 0.000 0.220 15 P C 1.563 178.486 177.300 -0.627 0.000 1.148 15 P CA 1.636 64.518 63.100 -0.364 0.000 0.803 15 P CB -0.537 30.985 31.700 -0.297 0.000 0.782 16 G N 0.344 108.520 108.800 -1.040 0.000 2.402 16 G HA2 -0.202 3.814 3.960 0.094 0.000 0.216 16 G HA3 -0.202 3.814 3.960 0.094 0.000 0.216 16 G C 1.612 176.347 174.900 -0.275 0.000 1.162 16 G CA 0.247 44.848 45.100 -0.832 0.000 0.777 16 G HN 0.289 nan 8.290 nan 0.000 0.539 17 I N 0.315 120.754 120.570 -0.219 0.000 2.353 17 I HA -0.089 4.138 4.170 0.094 0.000 0.248 17 I C 2.281 178.374 176.117 -0.040 0.000 1.119 17 I CA 0.733 61.974 61.300 -0.100 0.000 1.417 17 I CB -0.041 37.902 38.000 -0.095 0.000 1.078 17 I HN 0.075 nan 8.210 nan 0.000 0.421 18 N N 1.229 119.910 118.700 -0.032 0.000 2.142 18 N HA -0.125 4.671 4.740 0.094 0.000 0.186 18 N C 1.895 177.415 175.510 0.017 0.000 1.023 18 N CA 1.454 54.532 53.050 0.046 0.000 0.852 18 N CB -0.180 38.346 38.487 0.065 0.000 0.998 18 N HN 0.416 nan 8.380 nan 0.000 0.424 19 A N 1.393 124.199 122.820 -0.024 0.000 1.902 19 A HA -0.122 4.255 4.320 0.094 0.000 0.217 19 A C 2.221 179.794 177.584 -0.019 0.000 1.181 19 A CA 1.008 53.047 52.037 0.003 0.000 0.623 19 A CB -0.633 18.400 19.000 0.056 0.000 0.818 19 A HN 0.206 nan 8.150 nan 0.000 0.443 20 L N -0.159 121.038 121.223 -0.044 0.000 2.027 20 L HA -0.063 4.333 4.340 0.094 0.000 0.206 20 L C 2.427 179.266 176.870 -0.052 0.000 1.074 20 L CA 2.285 57.071 54.840 -0.090 0.000 0.745 20 L CB -0.768 41.220 42.059 -0.119 0.000 0.898 20 L HN 0.497 nan 8.230 nan 0.000 0.433 21 R N -0.533 119.966 120.500 -0.002 0.000 2.094 21 R HA -0.277 4.119 4.340 0.094 0.000 0.239 21 R C 2.261 178.592 176.300 0.052 0.000 1.137 21 R CA 2.074 58.203 56.100 0.049 0.000 0.943 21 R CB -0.335 30.028 30.300 0.106 0.000 0.850 21 R HN 0.421 nan 8.270 nan 0.000 0.433 22 E N 0.146 120.371 120.200 0.041 0.000 2.058 22 E HA -0.158 4.248 4.350 0.094 0.000 0.194 22 E C 1.743 178.351 176.600 0.013 0.000 0.997 22 E CA 1.943 58.362 56.400 0.033 0.000 0.801 22 E CB -0.336 29.378 29.700 0.023 0.000 0.746 22 E HN 0.480 nan 8.360 nan 0.000 0.450 23 A N 0.167 122.977 122.820 -0.018 0.000 1.933 23 A HA -0.112 4.264 4.320 0.094 0.000 0.218 23 A C 2.281 179.846 177.584 -0.032 0.000 1.175 23 A CA 1.342 53.353 52.037 -0.044 0.000 0.628 23 A CB -0.651 18.296 19.000 -0.088 0.000 0.814 23 A HN 0.343 nan 8.150 nan 0.000 0.444 24 L N -0.888 120.320 121.223 -0.024 0.000 2.376 24 L HA -0.114 4.282 4.340 0.094 0.000 0.219 24 L C 2.265 179.218 176.870 0.139 0.000 1.133 24 L CA 0.868 55.712 54.840 0.006 0.000 0.816 24 L CB -0.293 41.747 42.059 -0.033 0.000 0.933 24 L HN 0.357 nan 8.230 nan 0.000 0.449 25 K N -0.216 120.247 120.400 0.106 0.000 2.160 25 K HA -0.155 4.221 4.320 0.094 0.000 0.206 25 K C 2.109 178.771 176.600 0.103 0.000 1.047 25 K CA 1.563 57.917 56.287 0.113 0.000 0.930 25 K CB -0.166 32.378 32.500 0.073 0.000 0.720 25 K HN 0.210 nan 8.250 nan 0.000 0.450 26 S N 0.998 116.745 115.700 0.078 0.000 2.474 26 S HA -0.023 4.503 4.470 0.094 0.000 0.235 26 S C 1.632 176.289 174.600 0.095 0.000 0.997 26 S CA 0.811 59.050 58.200 0.064 0.000 0.949 26 S CB -0.034 63.187 63.200 0.034 0.000 0.766 26 S HN 0.237 nan 8.310 nan 0.000 0.517 27 L N -0.177 121.147 121.223 0.168 0.000 2.556 27 L HA 0.378 4.774 4.340 0.094 0.000 0.226 27 L C 1.196 178.221 176.870 0.258 0.000 1.089 27 L CA 0.128 55.112 54.840 0.239 0.000 0.864 27 L CB 0.134 42.379 42.059 0.310 0.000 1.067 27 L HN 0.418 nan 8.230 nan 0.000 0.477 28 G N -0.158 108.770 108.800 0.213 0.000 2.335 28 G HA2 0.147 4.164 3.960 0.094 0.000 0.291 28 G HA3 0.147 4.164 3.960 0.094 0.000 0.291 28 G C -1.657 173.207 174.900 -0.061 0.000 1.261 28 G CA -0.844 44.216 45.100 -0.067 0.000 0.871 28 G HN -0.091 nan 8.290 nan 0.000 0.491 29 R N 0.111 120.481 120.500 -0.217 0.000 2.234 29 R HA 0.553 4.949 4.340 0.094 0.000 0.324 29 R C -0.833 175.437 176.300 -0.050 0.000 1.054 29 R CA -0.305 55.739 56.100 -0.094 0.000 0.912 29 R CB 0.906 31.145 30.300 -0.102 0.000 1.030 29 R HN 0.281 nan 8.270 nan 0.000 0.455 30 V N 5.919 125.893 119.914 0.100 0.000 2.350 30 V HA 0.242 4.418 4.120 0.094 0.000 0.276 30 V C -0.186 175.973 176.094 0.108 0.000 1.028 30 V CA -0.687 61.721 62.300 0.180 0.000 0.860 30 V CB 1.534 33.478 31.823 0.203 0.000 0.990 30 V HN 0.496 nan 8.190 nan 0.000 0.453 31 V N 6.194 126.162 119.914 0.092 0.000 2.328 31 V HA 0.371 4.547 4.120 0.094 0.000 0.278 31 V C 0.020 176.128 176.094 0.023 0.000 1.021 31 V CA -0.534 61.810 62.300 0.074 0.000 0.838 31 V CB 1.711 33.575 31.823 0.068 0.000 0.999 31 V HN 0.610 nan 8.190 nan 0.000 0.447 32 V N 6.083 125.957 119.914 -0.066 0.000 2.439 32 V HA 0.506 4.682 4.120 0.094 0.000 0.282 32 V C -0.151 175.843 176.094 -0.166 0.000 1.039 32 V CA -0.328 61.821 62.300 -0.252 0.000 0.913 32 V CB 1.862 33.221 31.823 -0.774 0.000 0.983 32 V HN 0.617 nan 8.190 nan 0.000 0.460 33 V N 4.246 124.094 119.914 -0.109 0.000 2.524 33 V HA 0.880 5.056 4.120 0.094 0.000 0.297 33 V C -0.029 176.037 176.094 -0.047 0.000 1.035 33 V CA -0.293 61.984 62.300 -0.039 0.000 0.867 33 V CB 1.414 33.229 31.823 -0.013 0.000 1.004 33 V HN 1.038 nan 8.190 nan 0.000 0.426 34 A N 6.517 129.324 122.820 -0.022 0.000 2.556 34 A HA 1.048 5.424 4.320 0.094 0.000 0.294 34 A C -3.191 174.446 177.584 0.089 0.000 1.091 34 A CA -1.845 50.196 52.037 0.007 0.000 0.704 34 A CB 2.304 21.290 19.000 -0.024 0.000 1.300 34 A HN 0.549 nan 8.150 nan 0.000 0.406 35 P HA 0.135 nan 4.420 nan 0.000 0.271 35 P C -0.328 177.102 177.300 0.217 0.000 1.233 35 P CA 0.110 63.274 63.100 0.107 0.000 0.789 35 P CB 0.509 32.242 31.700 0.054 0.000 0.951 36 D N 0.934 121.496 120.400 0.270 0.000 2.328 36 D HA -0.004 4.692 4.640 0.094 0.000 0.221 36 D C 0.308 176.827 176.300 0.364 0.000 1.072 36 D CA 0.236 54.491 54.000 0.425 0.000 0.850 36 D CB 0.166 41.188 40.800 0.369 0.000 0.922 36 D HN 0.447 nan 8.370 nan 0.000 0.516 37 R N -1.570 119.068 120.500 0.230 0.000 2.712 37 R HA 0.304 4.700 4.340 0.094 0.000 0.272 37 R C -1.234 175.136 176.300 0.117 0.000 1.032 37 R CA -0.898 55.347 56.100 0.241 0.000 0.874 37 R CB 0.103 30.504 30.300 0.168 0.000 1.256 37 R HN -0.228 nan 8.270 nan 0.000 0.468 38 N N 1.648 120.431 118.700 0.138 0.000 2.420 38 N HA 0.146 4.942 4.740 0.094 0.000 0.262 38 N C -0.055 175.505 175.510 0.084 0.000 1.144 38 N CA -0.101 52.994 53.050 0.074 0.000 0.952 38 N CB 0.736 39.279 38.487 0.093 0.000 1.081 38 N HN 0.632 nan 8.380 nan 0.000 0.480 39 L N 2.387 123.662 121.223 0.087 0.000 2.818 39 L HA 0.137 4.533 4.340 0.094 0.000 0.243 39 L C 1.735 178.742 176.870 0.229 0.000 1.185 39 L CA -0.110 54.813 54.840 0.137 0.000 0.988 39 L CB 0.108 42.261 42.059 0.158 0.000 1.292 39 L HN 0.418 nan 8.230 nan 0.000 0.519 40 S N 0.822 116.627 115.700 0.175 0.000 2.383 40 S HA -0.155 4.371 4.470 0.094 0.000 0.229 40 S C 1.947 176.681 174.600 0.222 0.000 1.030 40 S CA 1.655 59.983 58.200 0.213 0.000 1.002 40 S CB -0.218 63.054 63.200 0.120 0.000 0.829 40 S HN 0.640 nan 8.310 nan 0.000 0.467 41 G N 0.820 109.692 108.800 0.119 0.000 2.985 41 G HA2 0.320 4.336 3.960 0.094 0.000 0.209 41 G HA3 0.320 4.336 3.960 0.094 0.000 0.209 41 G C 0.520 175.413 174.900 -0.012 0.000 1.165 41 G CA 0.622 45.753 45.100 0.051 0.000 0.776 41 G HN 0.480 nan 8.290 nan 0.000 0.541 42 V N -3.235 116.650 119.914 -0.048 0.000 3.271 42 V HA 0.937 5.113 4.120 0.094 0.000 0.305 42 V C 0.744 176.634 176.094 -0.340 0.000 1.303 42 V CA -0.579 61.650 62.300 -0.119 0.000 1.038 42 V CB 0.805 32.605 31.823 -0.039 0.000 1.197 42 V HN 0.127 nan 8.190 nan 0.000 0.478 43 G N -1.216 107.445 108.800 -0.232 0.000 2.527 43 G HA2 0.473 4.489 3.960 0.094 0.000 0.248 43 G HA3 0.473 4.489 3.960 0.094 0.000 0.248 43 G C -0.195 174.563 174.900 -0.237 0.000 1.231 43 G CA 0.031 44.974 45.100 -0.262 0.000 0.838 43 G HN 1.002 nan 8.290 nan 0.000 0.570 44 H N -0.307 118.788 119.070 0.042 0.000 2.923 44 H HA 0.192 4.804 4.556 0.093 0.000 0.268 44 H C 1.448 176.784 175.328 0.013 0.000 1.148 44 H CA 0.042 56.109 56.048 0.031 0.000 1.146 44 H CB 0.727 30.517 29.762 0.047 0.000 1.607 44 H HN 0.561 nan 8.280 nan 0.000 0.566 45 S N 0.784 116.541 115.700 0.094 0.000 2.608 45 S HA 0.106 4.632 4.470 0.094 0.000 0.261 45 S C 0.204 174.797 174.600 -0.011 0.000 1.314 45 S CA -0.860 57.372 58.200 0.053 0.000 0.992 45 S CB 1.178 64.410 63.200 0.053 0.000 0.935 45 S HN 0.144 nan 8.310 nan 0.000 0.564 46 L N 1.767 122.948 121.223 -0.071 0.000 2.410 46 L HA 0.299 4.695 4.340 0.094 0.000 0.273 46 L C 0.190 176.884 176.870 -0.294 0.000 1.152 46 L CA 0.736 55.417 54.840 -0.265 0.000 0.855 46 L CB 0.373 42.178 42.059 -0.422 0.000 1.129 46 L HN 0.865 nan 8.230 nan 0.000 0.463 47 T N 6.982 121.338 114.554 -0.331 0.000 2.723 47 T HA 0.216 4.622 4.350 0.094 0.000 0.297 47 T C 0.857 175.356 174.700 -0.335 0.000 0.925 47 T CA 0.287 62.264 62.100 -0.205 0.000 1.030 47 T CB -0.065 68.734 68.868 -0.116 0.000 0.905 47 T HN 0.433 nan 8.240 nan 0.000 0.502 48 F N 1.506 121.442 119.950 -0.024 0.000 2.717 48 F HA 0.123 4.705 4.527 0.092 0.000 0.297 48 F C 2.376 178.170 175.800 -0.010 0.000 1.113 48 F CA -0.154 57.833 58.000 -0.021 0.000 1.319 48 F CB 0.774 39.760 39.000 -0.023 0.000 1.097 48 F HN 0.571 nan 8.300 nan 0.000 0.595 49 T N -3.601 111.041 114.554 0.148 0.000 3.170 49 T HA 0.285 4.691 4.350 0.094 0.000 0.288 49 T C 0.038 174.769 174.700 0.052 0.000 0.992 49 T CA -0.121 62.038 62.100 0.097 0.000 0.909 49 T CB 0.218 69.139 68.868 0.089 0.000 1.133 49 T HN -0.183 nan 8.240 nan 0.000 0.530 50 E N 2.161 122.381 120.200 0.033 0.000 2.383 50 E HA 0.501 4.907 4.350 0.094 0.000 0.275 50 E C -2.880 173.725 176.600 0.007 0.000 0.918 50 E CA -1.804 54.608 56.400 0.019 0.000 0.764 50 E CB 2.380 32.089 29.700 0.014 0.000 1.252 50 E HN 0.173 nan 8.360 nan 0.000 0.449 51 P HA 0.455 nan 4.420 nan 0.000 0.278 51 P C -0.651 176.649 177.300 0.000 0.000 1.266 51 P CA -0.506 62.596 63.100 0.003 0.000 0.807 51 P CB 0.970 32.675 31.700 0.009 0.000 1.094 52 L N 0.344 121.565 121.223 -0.002 0.000 2.409 52 L HA 0.410 4.807 4.340 0.094 0.000 0.272 52 L C 0.375 177.252 176.870 0.012 0.000 0.980 52 L CA -0.827 54.014 54.840 0.003 0.000 0.826 52 L CB 2.167 44.219 42.059 -0.010 0.000 1.268 52 L HN 0.230 nan 8.230 nan 0.000 0.407 53 K N 3.863 124.277 120.400 0.024 0.000 2.298 53 K HA 0.511 4.888 4.320 0.094 0.000 0.280 53 K C -0.661 175.965 176.600 0.042 0.000 1.032 53 K CA -0.112 56.195 56.287 0.032 0.000 0.958 53 K CB 1.583 34.106 32.500 0.039 0.000 0.978 53 K HN 0.506 nan 8.250 nan 0.000 0.472 54 M N 3.124 122.752 119.600 0.047 0.000 2.263 54 M HA 0.319 4.856 4.480 0.094 0.000 0.295 54 M C -1.328 175.038 176.300 0.110 0.000 1.028 54 M CA -0.662 54.682 55.300 0.073 0.000 0.921 54 M CB 1.341 33.966 32.600 0.042 0.000 1.601 54 M HN 0.371 nan 8.290 nan 0.000 0.440 55 R N 3.513 124.089 120.500 0.126 0.000 2.562 55 R HA 0.431 4.828 4.340 0.094 0.000 0.298 55 R C -1.170 175.181 176.300 0.085 0.000 0.961 55 R CA -0.705 55.449 56.100 0.091 0.000 0.881 55 R CB 2.140 32.457 30.300 0.029 0.000 1.159 55 R HN 0.700 nan 8.270 nan 0.000 0.450 56 K N 3.354 123.757 120.400 0.005 0.000 2.276 56 K HA 0.230 4.606 4.320 0.094 0.000 0.285 56 K C 0.752 177.212 176.600 -0.234 0.000 1.062 56 K CA -0.119 55.995 56.287 -0.288 0.000 0.918 56 K CB 0.568 32.908 32.500 -0.267 0.000 1.055 56 K HN 0.529 nan 8.250 nan 0.000 0.477 57 I N 1.932 122.344 120.570 -0.263 0.000 2.731 57 I HA 0.033 4.260 4.170 0.094 0.000 0.260 57 I C 0.610 176.583 176.117 -0.241 0.000 1.138 57 I CA 0.417 61.576 61.300 -0.235 0.000 1.461 57 I CB 0.203 38.032 38.000 -0.284 0.000 1.128 57 I HN 0.697 nan 8.210 nan 0.000 0.438 58 D N -0.746 119.512 120.400 -0.237 0.000 2.713 58 D HA 0.097 4.794 4.640 0.094 0.000 0.306 58 D C -0.847 175.359 176.300 -0.156 0.000 1.299 58 D CA -0.235 53.656 54.000 -0.181 0.000 0.823 58 D CB 1.063 41.745 40.800 -0.196 0.000 1.353 58 D HN -0.031 nan 8.370 nan 0.000 0.447 59 T N 0.071 114.577 114.554 -0.081 0.000 2.905 59 T HA 0.194 4.601 4.350 0.094 0.000 0.299 59 T C 0.045 174.761 174.700 0.026 0.000 1.024 59 T CA 0.341 62.422 62.100 -0.032 0.000 1.151 59 T CB 0.129 68.999 68.868 0.003 0.000 0.987 59 T HN 0.399 nan 8.240 nan 0.000 0.535 60 D N 0.381 120.823 120.400 0.069 0.000 2.911 60 D HA -0.195 4.502 4.640 0.094 0.000 0.227 60 D C -0.604 175.804 176.300 0.180 0.000 1.164 60 D CA 1.212 55.325 54.000 0.188 0.000 0.782 60 D CB -1.602 39.282 40.800 0.141 0.000 1.094 60 D HN 0.745 nan 8.370 nan 0.000 0.425 61 F N 0.663 120.496 119.950 -0.195 0.000 2.745 61 F HA 0.406 4.990 4.527 0.095 0.000 0.343 61 F C -1.171 174.394 175.800 -0.391 0.000 1.196 61 F CA -0.734 57.171 58.000 -0.157 0.000 1.021 61 F CB 1.008 39.926 39.000 -0.136 0.000 1.297 61 F HN -0.254 nan 8.300 nan 0.000 0.486 62 Y N 2.361 122.653 120.300 -0.013 0.000 2.536 62 Y HA 0.574 5.181 4.550 0.094 0.000 0.347 62 Y C 0.099 175.955 175.900 -0.074 0.000 1.000 62 Y CA -1.000 57.092 58.100 -0.014 0.000 1.051 62 Y CB 2.509 40.952 38.460 -0.029 0.000 1.259 62 Y HN 0.383 nan 8.280 nan 0.000 0.468 63 T N 1.583 116.189 114.554 0.085 0.000 2.863 63 T HA 0.652 5.059 4.350 0.094 0.000 0.285 63 T C -1.609 173.152 174.700 0.100 0.000 1.009 63 T CA -0.581 61.556 62.100 0.061 0.000 0.989 63 T CB 0.797 69.652 68.868 -0.022 0.000 1.004 63 T HN 0.375 nan 8.240 nan 0.000 0.455 64 V N 6.251 126.225 119.914 0.100 0.000 2.347 64 V HA 0.413 4.589 4.120 0.094 0.000 0.280 64 V C 0.131 176.282 176.094 0.095 0.000 1.021 64 V CA -1.029 61.318 62.300 0.078 0.000 0.847 64 V CB 1.128 32.979 31.823 0.047 0.000 0.990 64 V HN 0.752 nan 8.190 nan 0.000 0.444 65 I N 4.456 125.078 120.570 0.087 0.000 2.505 65 I HA 0.122 4.348 4.170 0.094 0.000 0.287 65 I C 1.090 177.252 176.117 0.075 0.000 1.104 65 I CA 0.661 62.018 61.300 0.095 0.000 1.387 65 I CB -0.618 37.431 38.000 0.081 0.000 1.404 65 I HN 0.837 nan 8.210 nan 0.000 0.528 66 D N 4.457 124.908 120.400 0.086 0.000 2.911 66 D HA -0.150 4.546 4.640 0.094 0.000 0.227 66 D C 0.648 176.979 176.300 0.053 0.000 1.164 66 D CA 1.201 55.242 54.000 0.068 0.000 0.782 66 D CB -0.746 40.085 40.800 0.053 0.000 1.094 66 D HN 0.855 nan 8.370 nan 0.000 0.425 67 G N 0.218 109.051 108.800 0.055 0.000 2.353 67 G HA2 0.486 4.503 3.960 0.094 0.000 0.284 67 G HA3 0.486 4.503 3.960 0.094 0.000 0.284 67 G C 0.566 175.491 174.900 0.042 0.000 1.172 67 G CA 0.106 45.227 45.100 0.035 0.000 0.854 67 G HN 0.359 nan 8.290 nan 0.000 0.485 68 T N 1.457 116.032 114.554 0.034 0.000 2.813 68 T HA 0.262 4.668 4.350 0.094 0.000 0.297 68 T C -1.391 173.327 174.700 0.030 0.000 1.036 68 T CA -1.158 60.977 62.100 0.057 0.000 1.044 68 T CB 1.629 70.539 68.868 0.070 0.000 0.993 68 T HN 0.163 nan 8.240 nan 0.000 0.535 69 P HA -0.129 nan 4.420 nan 0.000 0.216 69 P C 1.704 179.014 177.300 0.017 0.000 1.153 69 P CA 1.762 64.860 63.100 -0.003 0.000 0.858 69 P CB -0.365 31.309 31.700 -0.044 0.000 0.789 70 A N -0.069 122.765 122.820 0.022 0.000 1.883 70 A HA -0.249 4.127 4.320 0.094 0.000 0.217 70 A C 2.042 179.656 177.584 0.050 0.000 1.186 70 A CA 2.237 54.300 52.037 0.044 0.000 0.624 70 A CB -1.484 17.506 19.000 -0.017 0.000 0.822 70 A HN 0.111 nan 8.150 nan 0.000 0.444 71 D N -0.333 120.053 120.400 -0.024 0.000 2.104 71 D HA -0.141 4.555 4.640 0.094 0.000 0.194 71 D C 2.088 178.403 176.300 0.025 0.000 0.994 71 D CA 1.546 55.521 54.000 -0.041 0.000 0.830 71 D CB -0.737 40.033 40.800 -0.050 0.000 0.959 71 D HN 0.464 nan 8.370 nan 0.000 0.452 72 C N 0.353 119.669 119.300 0.027 0.000 2.429 72 C HA -0.083 4.433 4.460 0.094 0.000 0.277 72 C C 2.986 177.997 174.990 0.034 0.000 1.262 72 C CA 0.187 59.219 59.018 0.023 0.000 1.733 72 C CB -0.852 26.895 27.740 0.012 0.000 2.010 72 C HN 0.171 nan 8.230 nan 0.000 0.483 73 V N 0.076 120.024 119.914 0.056 0.000 2.295 73 V HA -0.245 3.932 4.120 0.094 0.000 0.246 73 V C 2.403 178.521 176.094 0.040 0.000 1.049 73 V CA 2.011 64.329 62.300 0.031 0.000 1.024 73 V CB -0.900 30.925 31.823 0.004 0.000 0.648 73 V HN 0.642 nan 8.190 nan 0.000 0.447 74 H N -0.659 118.413 119.070 0.004 0.000 2.357 74 H HA -0.024 4.588 4.556 0.093 0.000 0.301 74 H C 2.352 177.699 175.328 0.031 0.000 1.082 74 H CA 1.608 57.679 56.048 0.040 0.000 1.342 74 H CB 0.047 29.802 29.762 -0.012 0.000 1.389 74 H HN 0.324 nan 8.280 nan 0.000 0.511 75 L N -0.120 121.160 121.223 0.094 0.000 2.093 75 L HA -0.061 4.335 4.340 0.094 0.000 0.208 75 L C 2.885 179.732 176.870 -0.038 0.000 1.085 75 L CA 0.866 55.709 54.840 0.005 0.000 0.755 75 L CB -0.601 41.443 42.059 -0.025 0.000 0.904 75 L HN 0.285 nan 8.230 nan 0.000 0.435 76 G N -0.658 108.131 108.800 -0.018 0.000 2.440 76 G HA2 -0.363 3.653 3.960 0.094 0.000 0.218 76 G HA3 -0.363 3.653 3.960 0.094 0.000 0.218 76 G C 1.483 176.386 174.900 0.005 0.000 1.154 76 G CA 0.978 46.054 45.100 -0.039 0.000 0.767 76 G HN 0.345 nan 8.290 nan 0.000 0.552 77 Y N 1.396 121.641 120.300 -0.092 0.000 2.184 77 Y HA 0.092 4.699 4.550 0.096 0.000 0.290 77 Y C 2.930 178.784 175.900 -0.078 0.000 1.129 77 Y CA 1.492 59.537 58.100 -0.092 0.000 1.144 77 Y CB -0.214 38.170 38.460 -0.127 0.000 0.995 77 Y HN 0.079 nan 8.280 nan 0.000 0.513 78 R N -0.907 119.456 120.500 -0.228 0.000 2.093 78 R HA -0.000 4.396 4.340 0.094 0.000 0.224 78 R C 2.015 178.185 176.300 -0.217 0.000 1.101 78 R CA 1.389 57.298 56.100 -0.317 0.000 0.979 78 R CB -0.219 29.999 30.300 -0.136 0.000 0.877 78 R HN 0.272 nan 8.270 nan 0.000 0.441 79 V N 0.628 120.448 119.914 -0.157 0.000 2.484 79 V HA -0.082 4.094 4.120 0.094 0.000 0.236 79 V C 2.150 178.137 176.094 -0.179 0.000 1.062 79 V CA 0.838 63.048 62.300 -0.150 0.000 1.081 79 V CB -0.188 31.553 31.823 -0.137 0.000 0.751 79 V HN 0.095 nan 8.190 nan 0.000 0.484 80 I N 0.402 120.841 120.570 -0.219 0.000 2.202 80 I HA -0.124 4.102 4.170 0.094 0.000 0.242 80 I C 2.119 178.148 176.117 -0.147 0.000 1.091 80 I CA 1.878 63.021 61.300 -0.262 0.000 1.368 80 I CB -0.922 36.854 38.000 -0.373 0.000 1.058 80 I HN 0.241 nan 8.210 nan 0.000 0.410 81 L N 0.112 121.264 121.223 -0.118 0.000 2.591 81 L HA 0.079 4.475 4.340 0.094 0.000 0.228 81 L C 0.307 177.100 176.870 -0.127 0.000 1.133 81 L CA 0.142 54.933 54.840 -0.082 0.000 0.880 81 L CB -0.458 41.593 42.059 -0.013 0.000 1.033 81 L HN 0.305 nan 8.230 nan 0.000 0.450 82 E N 0.584 120.681 120.200 -0.170 0.000 2.440 82 E HA -0.305 4.101 4.350 0.094 0.000 0.246 82 E C 0.216 176.670 176.600 -0.243 0.000 1.165 82 E CA 0.595 56.890 56.400 -0.175 0.000 0.726 82 E CB -1.307 28.328 29.700 -0.107 0.000 1.271 82 E HN 0.513 nan 8.360 nan 0.000 0.397 83 E N -1.139 118.784 120.200 -0.461 0.000 3.170 83 E HA -0.266 4.140 4.350 0.094 0.000 0.284 83 E C 0.088 176.518 176.600 -0.284 0.000 0.967 83 E CA 1.233 57.214 56.400 -0.699 0.000 0.919 83 E CB -0.440 28.991 29.700 -0.448 0.000 1.469 83 E HN 0.351 nan 8.360 nan 0.000 0.444 84 K N 1.640 121.969 120.400 -0.118 0.000 2.253 84 K HA 0.202 4.578 4.320 0.094 0.000 0.277 84 K C -0.363 176.342 176.600 0.174 0.000 1.053 84 K CA -0.417 55.892 56.287 0.035 0.000 0.892 84 K CB 0.642 33.140 32.500 -0.003 0.000 1.102 84 K HN -0.082 nan 8.250 nan 0.000 0.469 85 K N 5.673 126.216 120.400 0.239 0.000 2.451 85 K HA 0.071 4.447 4.320 0.094 0.000 0.280 85 K C -1.966 174.683 176.600 0.083 0.000 1.020 85 K CA -1.190 55.209 56.287 0.186 0.000 1.008 85 K CB 0.356 32.895 32.500 0.064 0.000 0.917 85 K HN 0.539 nan 8.250 nan 0.000 0.478 86 P HA 0.077 nan 4.420 nan 0.000 0.275 86 P C -0.504 176.812 177.300 0.026 0.000 1.266 86 P CA -0.200 62.916 63.100 0.027 0.000 0.793 86 P CB 0.656 32.382 31.700 0.044 0.000 1.074 87 D N -0.881 119.535 120.400 0.026 0.000 2.144 87 D HA 0.025 4.721 4.640 0.094 0.000 0.200 87 D C 0.282 176.659 176.300 0.128 0.000 0.978 87 D CA 1.334 55.377 54.000 0.072 0.000 0.833 87 D CB -0.068 40.780 40.800 0.080 0.000 0.961 87 D HN 0.202 nan 8.370 nan 0.000 0.470 88 L N -0.130 121.214 121.223 0.202 0.000 2.466 88 L HA 0.432 4.828 4.340 0.094 0.000 0.258 88 L C -1.200 175.757 176.870 0.146 0.000 0.973 88 L CA -1.023 53.923 54.840 0.177 0.000 0.826 88 L CB 2.865 45.056 42.059 0.220 0.000 1.372 88 L HN -0.307 nan 8.230 nan 0.000 0.409 89 V N 3.440 123.389 119.914 0.059 0.000 2.427 89 V HA 0.513 4.690 4.120 0.094 0.000 0.286 89 V C -0.202 175.917 176.094 0.041 0.000 1.034 89 V CA -0.351 61.971 62.300 0.037 0.000 0.893 89 V CB 1.710 33.512 31.823 -0.035 0.000 0.982 89 V HN 0.442 nan 8.190 nan 0.000 0.452 90 L N 3.675 124.939 121.223 0.068 0.000 2.362 90 L HA 0.702 5.098 4.340 0.094 0.000 0.271 90 L C -0.241 176.681 176.870 0.087 0.000 1.002 90 L CA -0.317 54.583 54.840 0.099 0.000 0.818 90 L CB 2.222 44.376 42.059 0.159 0.000 1.298 90 L HN 0.617 nan 8.230 nan 0.000 0.420 91 S N 1.071 116.829 115.700 0.097 0.000 2.647 91 S HA 0.917 5.444 4.470 0.094 0.000 0.300 91 S C -0.306 174.378 174.600 0.139 0.000 1.129 91 S CA 0.280 58.522 58.200 0.071 0.000 1.029 91 S CB 1.443 64.653 63.200 0.015 0.000 1.007 91 S HN 1.071 nan 8.310 nan 0.000 0.484 92 G N 3.479 112.346 108.800 0.111 0.000 2.293 92 G HA2 0.058 4.074 3.960 0.094 0.000 0.282 92 G HA3 0.058 4.074 3.960 0.094 0.000 0.282 92 G C -1.376 173.564 174.900 0.068 0.000 1.299 92 G CA -0.745 44.434 45.100 0.131 0.000 1.018 92 G HN 0.820 nan 8.290 nan 0.000 0.478 93 I N 1.603 122.209 120.570 0.061 0.000 2.452 93 I HA 0.164 4.390 4.170 0.094 0.000 0.287 93 I C 0.759 176.967 176.117 0.151 0.000 1.079 93 I CA -0.420 60.979 61.300 0.166 0.000 1.387 93 I CB 0.865 39.005 38.000 0.234 0.000 1.404 93 I HN 0.494 nan 8.210 nan 0.000 0.522 94 N N 4.700 123.505 118.700 0.176 0.000 2.441 94 N HA -0.077 4.720 4.740 0.094 0.000 0.251 94 N C 0.162 175.823 175.510 0.251 0.000 1.242 94 N CA 0.197 53.336 53.050 0.149 0.000 0.898 94 N CB 0.620 39.182 38.487 0.126 0.000 1.100 94 N HN 0.368 nan 8.380 nan 0.000 0.443 95 E N 1.829 122.152 120.200 0.204 0.000 1.892 95 E HA 0.364 4.770 4.350 0.094 0.000 0.271 95 E C -0.309 176.392 176.600 0.169 0.000 1.146 95 E CA -0.029 56.543 56.400 0.286 0.000 1.096 95 E CB -0.990 28.839 29.700 0.215 0.000 1.155 95 E HN 0.721 nan 8.360 nan 0.000 0.458 96 G N 3.438 112.329 108.800 0.153 0.000 2.340 96 G HA2 -0.067 3.949 3.960 0.094 0.000 0.527 96 G HA3 -0.067 3.949 3.960 0.094 0.000 0.527 96 G C -3.094 171.887 174.900 0.136 0.000 1.381 96 G CA -0.925 44.234 45.100 0.097 0.000 1.001 96 G HN 0.188 nan 8.290 nan 0.000 0.626 97 P HA 0.330 nan 4.420 nan 0.000 0.276 97 P C -0.841 176.561 177.300 0.169 0.000 1.252 97 P CA -0.496 62.737 63.100 0.221 0.000 0.802 97 P CB 0.867 32.799 31.700 0.387 0.000 1.035 98 N N 1.470 120.248 118.700 0.130 0.000 2.690 98 N HA 0.346 5.142 4.740 0.094 0.000 0.255 98 N C -0.871 174.654 175.510 0.025 0.000 1.195 98 N CA -0.134 52.975 53.050 0.098 0.000 0.790 98 N CB 0.653 39.191 38.487 0.085 0.000 1.216 98 N HN 0.340 nan 8.380 nan 0.000 0.528 99 L N -0.095 121.121 121.223 -0.011 0.000 2.341 99 L HA 0.713 5.109 4.340 0.094 0.000 0.267 99 L C 1.301 178.070 176.870 -0.168 0.000 1.009 99 L CA -0.570 54.120 54.840 -0.250 0.000 0.819 99 L CB 1.770 43.449 42.059 -0.633 0.000 1.323 99 L HN 0.547 nan 8.230 nan 0.000 0.425 100 G N 1.102 109.772 108.800 -0.215 0.000 2.566 100 G HA2 -0.323 3.694 3.960 0.094 0.000 0.280 100 G HA3 -0.323 3.694 3.960 0.094 0.000 0.280 100 G C 0.539 175.515 174.900 0.126 0.000 1.225 100 G CA 0.672 45.816 45.100 0.075 0.000 0.966 100 G HN 0.756 nan 8.290 nan 0.000 0.560 101 E N 0.642 120.964 120.200 0.205 0.000 2.338 101 E HA 0.011 4.417 4.350 0.094 0.000 0.197 101 E C 1.664 178.375 176.600 0.184 0.000 1.007 101 E CA 0.829 57.324 56.400 0.158 0.000 0.849 101 E CB -0.023 29.770 29.700 0.154 0.000 0.774 101 E HN 0.460 nan 8.360 nan 0.000 0.506 102 D N 0.304 120.860 120.400 0.260 0.000 2.371 102 D HA -0.061 4.636 4.640 0.094 0.000 0.221 102 D C 1.626 178.057 176.300 0.219 0.000 0.986 102 D CA 0.427 54.624 54.000 0.328 0.000 0.899 102 D CB 0.080 41.096 40.800 0.360 0.000 0.902 102 D HN 0.279 nan 8.370 nan 0.000 0.530 103 I N 1.374 122.012 120.570 0.114 0.000 2.264 103 I HA -0.270 3.957 4.170 0.094 0.000 0.248 103 I C 2.475 178.612 176.117 0.034 0.000 1.111 103 I CA 1.456 62.796 61.300 0.066 0.000 1.382 103 I CB -0.413 37.601 38.000 0.024 0.000 1.060 103 I HN 0.077 nan 8.210 nan 0.000 0.418 104 T N -2.178 112.332 114.554 -0.075 0.000 3.007 104 T HA -0.168 4.238 4.350 0.094 0.000 0.270 104 T C 1.316 175.895 174.700 -0.202 0.000 1.107 104 T CA 1.029 63.019 62.100 -0.184 0.000 1.118 104 T CB -0.462 68.220 68.868 -0.310 0.000 0.889 104 T HN 0.317 nan 8.240 nan 0.000 0.506 105 Y N 1.465 121.846 120.300 0.134 0.000 2.457 105 Y HA 0.486 5.095 4.550 0.098 0.000 0.263 105 Y C 1.479 177.514 175.900 0.225 0.000 1.164 105 Y CA -0.981 57.221 58.100 0.169 0.000 1.274 105 Y CB -0.011 38.537 38.460 0.146 0.000 1.097 105 Y HN 0.187 nan 8.280 nan 0.000 0.523 106 S N 0.319 116.163 115.700 0.241 0.000 2.499 106 S HA 0.353 4.880 4.470 0.094 0.000 0.275 106 S C 1.507 176.054 174.600 -0.088 0.000 1.257 106 S CA 0.007 58.278 58.200 0.119 0.000 1.050 106 S CB 1.016 64.269 63.200 0.089 0.000 0.937 106 S HN 0.535 nan 8.310 nan 0.000 0.490 107 G N 3.447 111.957 108.800 -0.483 0.000 2.421 107 G HA2 -0.112 3.905 3.960 0.094 0.000 0.217 107 G HA3 -0.112 3.905 3.960 0.094 0.000 0.217 107 G C 1.260 175.998 174.900 -0.270 0.000 1.143 107 G CA 1.081 45.716 45.100 -0.776 0.000 0.784 107 G HN 0.718 nan 8.290 nan 0.000 0.541 108 T N 1.030 115.499 114.554 -0.142 0.000 2.708 108 T HA -0.120 4.286 4.350 0.094 0.000 0.266 108 T C 2.565 177.254 174.700 -0.019 0.000 1.037 108 T CA 1.326 63.397 62.100 -0.049 0.000 1.146 108 T CB -0.276 68.596 68.868 0.007 0.000 0.865 108 T HN 0.064 nan 8.240 nan 0.000 0.435 109 V N 2.343 122.262 119.914 0.008 0.000 2.343 109 V HA -0.174 4.002 4.120 0.094 0.000 0.247 109 V C 2.838 178.962 176.094 0.050 0.000 1.051 109 V CA 1.965 64.308 62.300 0.072 0.000 1.036 109 V CB -1.018 30.868 31.823 0.104 0.000 0.654 109 V HN 0.673 nan 8.190 nan 0.000 0.451 110 S N 0.977 116.674 115.700 -0.004 0.000 2.399 110 S HA -0.100 4.426 4.470 0.094 0.000 0.231 110 S C 2.092 176.656 174.600 -0.060 0.000 1.022 110 S CA 1.376 59.561 58.200 -0.025 0.000 0.983 110 S CB -0.846 62.355 63.200 0.001 0.000 0.803 110 S HN 0.538 nan 8.310 nan 0.000 0.480 111 G N 1.661 110.428 108.800 -0.056 0.000 2.421 111 G HA2 0.022 4.039 3.960 0.094 0.000 0.216 111 G HA3 0.022 4.039 3.960 0.094 0.000 0.216 111 G C 1.714 176.565 174.900 -0.083 0.000 1.171 111 G CA 0.916 45.986 45.100 -0.050 0.000 0.775 111 G HN 0.802 nan 8.290 nan 0.000 0.543 112 A N 0.463 123.233 122.820 -0.083 0.000 1.902 112 A HA 0.012 4.388 4.320 0.094 0.000 0.217 112 A C 2.354 179.712 177.584 -0.377 0.000 1.181 112 A CA 1.934 53.900 52.037 -0.119 0.000 0.623 112 A CB -0.437 18.575 19.000 0.021 0.000 0.818 112 A HN 0.409 nan 8.150 nan 0.000 0.443 113 M N -0.670 118.584 119.600 -0.577 0.000 2.080 113 M HA -0.198 4.338 4.480 0.094 0.000 0.260 113 M C 1.887 177.935 176.300 -0.421 0.000 1.068 113 M CA 2.030 56.797 55.300 -0.888 0.000 1.109 113 M CB -0.293 31.993 32.600 -0.524 0.000 1.342 113 M HN 0.384 nan 8.290 nan 0.000 0.405 114 E N 0.016 120.089 120.200 -0.212 0.000 2.077 114 E HA -0.142 4.264 4.350 0.094 0.000 0.193 114 E C 1.988 178.488 176.600 -0.166 0.000 0.989 114 E CA 1.529 57.882 56.400 -0.078 0.000 0.800 114 E CB -0.745 28.995 29.700 0.066 0.000 0.746 114 E HN 0.731 nan 8.360 nan 0.000 0.452 115 G N 1.325 110.011 108.800 -0.191 0.000 2.440 115 G HA2 -0.314 3.702 3.960 0.094 0.000 0.218 115 G HA3 -0.314 3.702 3.960 0.094 0.000 0.218 115 G C 1.809 176.583 174.900 -0.210 0.000 1.154 115 G CA 0.859 45.834 45.100 -0.209 0.000 0.767 115 G HN 0.136 nan 8.290 nan 0.000 0.552 116 R N 0.513 120.883 120.500 -0.216 0.000 2.115 116 R HA 0.179 4.576 4.340 0.094 0.000 0.226 116 R C 2.510 178.732 176.300 -0.131 0.000 1.100 116 R CA 0.661 56.666 56.100 -0.159 0.000 0.980 116 R CB -0.725 29.484 30.300 -0.153 0.000 0.875 116 R HN 0.469 nan 8.270 nan 0.000 0.445 117 I N 0.069 120.553 120.570 -0.144 0.000 2.264 117 I HA -0.271 3.956 4.170 0.094 0.000 0.248 117 I C 1.505 177.565 176.117 -0.095 0.000 1.111 117 I CA 1.149 62.403 61.300 -0.077 0.000 1.382 117 I CB -0.130 37.854 38.000 -0.026 0.000 1.060 117 I HN 0.108 nan 8.210 nan 0.000 0.418 118 L N 0.369 121.479 121.223 -0.189 0.000 2.610 118 L HA 0.109 4.505 4.340 0.094 0.000 0.232 118 L C 1.366 178.082 176.870 -0.257 0.000 1.149 118 L CA 0.547 55.217 54.840 -0.283 0.000 0.872 118 L CB -0.434 41.297 42.059 -0.548 0.000 0.992 118 L HN 0.511 nan 8.230 nan 0.000 0.447 119 G N 0.894 109.594 108.800 -0.167 0.000 2.132 119 G HA2 -0.251 3.765 3.960 0.094 0.000 0.228 119 G HA3 -0.251 3.765 3.960 0.094 0.000 0.228 119 G C -0.062 174.767 174.900 -0.119 0.000 1.000 119 G CA -0.257 44.775 45.100 -0.114 0.000 0.693 119 G HN 0.290 nan 8.290 nan 0.000 0.515 120 I N 0.789 121.271 120.570 -0.147 0.000 2.433 120 I HA 0.394 4.620 4.170 0.094 0.000 0.292 120 I C -2.226 173.853 176.117 -0.062 0.000 1.001 120 I CA -2.870 58.363 61.300 -0.112 0.000 1.119 120 I CB 2.322 40.224 38.000 -0.163 0.000 1.289 120 I HN -0.185 nan 8.210 nan 0.000 0.438 121 P HA 0.150 nan 4.420 nan 0.000 0.268 121 P C -0.994 176.311 177.300 0.008 0.000 1.205 121 P CA -0.011 63.093 63.100 0.007 0.000 0.771 121 P CB 0.676 32.391 31.700 0.025 0.000 0.858 122 S N 1.827 117.539 115.700 0.019 0.000 2.541 122 S HA 0.697 5.224 4.470 0.094 0.000 0.271 122 S C -0.694 173.910 174.600 0.007 0.000 1.133 122 S CA -0.525 57.677 58.200 0.005 0.000 0.876 122 S CB 1.030 64.207 63.200 -0.039 0.000 1.105 122 S HN 0.249 nan 8.310 nan 0.000 0.470 123 I N 1.308 121.835 120.570 -0.072 0.000 2.607 123 I HA 0.633 4.859 4.170 0.094 0.000 0.290 123 I C -0.448 175.468 176.117 -0.335 0.000 1.129 123 I CA -0.905 60.243 61.300 -0.254 0.000 1.042 123 I CB 1.968 39.692 38.000 -0.461 0.000 1.242 123 I HN 0.720 nan 8.210 nan 0.000 0.421 124 A N 5.807 128.432 122.820 -0.325 0.000 2.305 124 A HA 0.884 5.260 4.320 0.094 0.000 0.322 124 A C -1.291 176.049 177.584 -0.408 0.000 1.187 124 A CA -0.182 51.718 52.037 -0.228 0.000 0.825 124 A CB 0.464 19.436 19.000 -0.047 0.000 1.164 124 A HN 0.508 nan 8.150 nan 0.000 0.498 125 F N 0.977 120.951 119.950 0.039 0.000 2.529 125 F HA 0.592 5.177 4.527 0.098 0.000 0.320 125 F C 0.439 176.282 175.800 0.071 0.000 1.118 125 F CA -0.108 57.922 58.000 0.050 0.000 0.915 125 F CB 2.662 41.689 39.000 0.045 0.000 1.161 125 F HN 0.446 nan 8.300 nan 0.000 0.445 126 S N 1.349 117.204 115.700 0.259 0.000 2.541 126 S HA 0.804 5.330 4.470 0.094 0.000 0.280 126 S C -0.806 173.921 174.600 0.213 0.000 1.112 126 S CA -0.850 57.475 58.200 0.210 0.000 0.925 126 S CB 1.919 65.212 63.200 0.156 0.000 1.067 126 S HN 0.742 nan 8.310 nan 0.000 0.479 127 A N 1.866 124.808 122.820 0.202 0.000 2.320 127 A HA 0.617 4.993 4.320 0.094 0.000 0.287 127 A C -0.655 177.022 177.584 0.155 0.000 1.181 127 A CA -0.332 51.786 52.037 0.134 0.000 0.831 127 A CB -0.293 18.711 19.000 0.005 0.000 1.102 127 A HN 0.746 nan 8.150 nan 0.000 0.513 128 F N 3.774 123.737 119.950 0.022 0.000 2.451 128 F HA 0.548 5.132 4.527 0.096 0.000 0.356 128 F C 0.623 176.417 175.800 -0.011 0.000 1.178 128 F CA 0.359 58.376 58.000 0.029 0.000 1.210 128 F CB -0.089 38.948 39.000 0.062 0.000 1.504 128 F HN 0.730 nan 8.300 nan 0.000 0.598 129 G N 4.644 113.238 108.800 -0.344 0.000 2.506 129 G HA2 0.350 4.366 3.960 0.094 0.000 0.292 129 G HA3 0.350 4.366 3.960 0.094 0.000 0.292 129 G C -0.529 174.212 174.900 -0.264 0.000 1.425 129 G CA -0.838 44.044 45.100 -0.364 0.000 0.788 129 G HN 0.419 nan 8.290 nan 0.000 0.490 130 R N -0.890 119.476 120.500 -0.222 0.000 2.306 130 R HA 0.282 4.679 4.340 0.094 0.000 0.183 130 R C -0.182 176.062 176.300 -0.093 0.000 0.937 130 R CA 0.027 56.043 56.100 -0.141 0.000 1.118 130 R CB 0.379 30.590 30.300 -0.147 0.000 1.224 130 R HN 0.403 nan 8.270 nan 0.000 0.597 131 E N 1.723 121.862 120.200 -0.102 0.000 2.202 131 E HA 0.205 4.612 4.350 0.094 0.000 0.272 131 E C -0.688 175.863 176.600 -0.081 0.000 0.951 131 E CA -0.546 55.813 56.400 -0.068 0.000 0.813 131 E CB 0.955 30.620 29.700 -0.059 0.000 1.151 131 E HN 0.139 nan 8.360 nan 0.000 0.398 132 N N 1.337 120.006 118.700 -0.051 0.000 2.688 132 N HA -0.217 4.580 4.740 0.094 0.000 0.258 132 N C -0.484 174.955 175.510 -0.119 0.000 1.016 132 N CA 0.609 53.627 53.050 -0.054 0.000 0.747 132 N CB -1.410 37.051 38.487 -0.044 0.000 0.895 132 N HN 0.485 nan 8.380 nan 0.000 0.543 133 I N 0.681 121.134 120.570 -0.196 0.000 2.496 133 I HA 0.038 4.264 4.170 0.094 0.000 0.285 133 I C 1.394 177.238 176.117 -0.454 0.000 1.080 133 I CA 0.086 61.120 61.300 -0.443 0.000 1.404 133 I CB 0.466 37.973 38.000 -0.821 0.000 1.403 133 I HN 0.030 nan 8.210 nan 0.000 0.539 134 M N 6.561 125.961 119.600 -0.335 0.000 3.422 134 M HA 0.160 4.696 4.480 0.094 0.000 0.248 134 M C 0.332 176.544 176.300 -0.147 0.000 1.433 134 M CA -0.084 55.119 55.300 -0.161 0.000 1.592 134 M CB -0.125 32.425 32.600 -0.083 0.000 1.078 134 M HN 0.548 nan 8.290 nan 0.000 0.578 135 F N 0.508 120.461 119.950 0.004 0.000 2.216 135 F HA -0.162 4.421 4.527 0.093 0.000 0.300 135 F C 2.070 177.858 175.800 -0.020 0.000 1.085 135 F CA 1.473 59.470 58.000 -0.004 0.000 1.326 135 F CB -0.230 38.769 39.000 -0.002 0.000 1.027 135 F HN 0.484 nan 8.300 nan 0.000 0.497 136 E N -0.168 120.124 120.200 0.152 0.000 2.150 136 E HA -0.156 4.250 4.350 0.094 0.000 0.193 136 E C 2.113 178.720 176.600 0.011 0.000 0.985 136 E CA 0.900 57.337 56.400 0.062 0.000 0.814 136 E CB -0.117 29.609 29.700 0.043 0.000 0.752 136 E HN 0.358 nan 8.360 nan 0.000 0.466 137 E N 0.830 121.040 120.200 0.018 0.000 2.051 137 E HA -0.164 4.243 4.350 0.094 0.000 0.192 137 E C 2.193 178.814 176.600 0.035 0.000 0.991 137 E CA 0.799 57.212 56.400 0.022 0.000 0.799 137 E CB -0.218 29.507 29.700 0.042 0.000 0.748 137 E HN 0.347 nan 8.360 nan 0.000 0.449 138 I N 1.237 121.824 120.570 0.029 0.000 2.286 138 I HA -0.261 3.965 4.170 0.094 0.000 0.248 138 I C 2.448 178.562 176.117 -0.006 0.000 1.115 138 I CA 1.053 62.375 61.300 0.037 0.000 1.392 138 I CB -0.337 37.682 38.000 0.031 0.000 1.065 138 I HN -0.003 nan 8.210 nan 0.000 0.418 139 A N 0.837 123.639 122.820 -0.030 0.000 1.978 139 A HA -0.230 4.146 4.320 0.094 0.000 0.220 139 A C 2.265 179.757 177.584 -0.152 0.000 1.170 139 A CA 1.587 53.555 52.037 -0.115 0.000 0.636 139 A CB -0.428 18.523 19.000 -0.082 0.000 0.810 139 A HN 0.369 nan 8.150 nan 0.000 0.448 140 K N -0.829 119.477 120.400 -0.157 0.000 2.057 140 K HA -0.075 4.302 4.320 0.094 0.000 0.207 140 K C 1.824 178.342 176.600 -0.137 0.000 1.049 140 K CA 1.359 57.469 56.287 -0.296 0.000 0.931 140 K CB -0.438 31.633 32.500 -0.715 0.000 0.714 140 K HN 0.277 nan 8.250 nan 0.000 0.440 141 V N 0.911 120.867 119.914 0.070 0.000 2.548 141 V HA -0.220 3.956 4.120 0.094 0.000 0.249 141 V C 2.047 178.167 176.094 0.042 0.000 1.055 141 V CA 1.424 63.835 62.300 0.185 0.000 1.065 141 V CB -0.252 31.717 31.823 0.244 0.000 0.681 141 V HN 0.454 nan 8.190 nan 0.000 0.462 142 C N -0.661 118.567 119.300 -0.119 0.000 2.413 142 C HA -0.134 4.382 4.460 0.094 0.000 0.276 142 C C 2.623 177.473 174.990 -0.232 0.000 1.236 142 C CA 1.288 60.079 59.018 -0.378 0.000 1.735 142 C CB -1.075 26.089 27.740 -0.960 0.000 2.031 142 C HN 0.472 nan 8.230 nan 0.000 0.474 143 V N 1.231 121.030 119.914 -0.191 0.000 2.407 143 V HA -0.191 3.985 4.120 0.094 0.000 0.248 143 V C 2.110 178.180 176.094 -0.039 0.000 1.055 143 V CA 2.162 64.383 62.300 -0.131 0.000 1.049 143 V CB -0.722 31.026 31.823 -0.124 0.000 0.662 143 V HN 0.483 nan 8.190 nan 0.000 0.455 144 D N 0.210 120.615 120.400 0.008 0.000 2.123 144 D HA -0.155 4.541 4.640 0.094 0.000 0.196 144 D C 2.051 178.393 176.300 0.070 0.000 0.992 144 D CA 1.483 55.521 54.000 0.064 0.000 0.833 144 D CB -0.199 40.679 40.800 0.131 0.000 0.954 144 D HN 0.403 nan 8.370 nan 0.000 0.455 145 I N 0.304 120.929 120.570 0.091 0.000 2.202 145 I HA -0.215 4.012 4.170 0.094 0.000 0.242 145 I C 2.419 178.596 176.117 0.101 0.000 1.091 145 I CA 0.542 61.916 61.300 0.122 0.000 1.368 145 I CB -0.104 38.025 38.000 0.215 0.000 1.058 145 I HN -0.114 nan 8.210 nan 0.000 0.410 146 V N 0.954 120.915 119.914 0.080 0.000 2.343 146 V HA -0.319 3.857 4.120 0.094 0.000 0.247 146 V C 2.515 178.627 176.094 0.031 0.000 1.051 146 V CA 1.912 64.227 62.300 0.026 0.000 1.036 146 V CB -0.705 31.045 31.823 -0.121 0.000 0.654 146 V HN 0.410 nan 8.190 nan 0.000 0.451 147 K N 0.199 120.618 120.400 0.031 0.000 2.063 147 K HA -0.236 4.140 4.320 0.094 0.000 0.208 147 K C 2.236 178.872 176.600 0.060 0.000 1.048 147 K CA 1.711 58.030 56.287 0.054 0.000 0.928 147 K CB -0.110 32.418 32.500 0.048 0.000 0.713 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 K N 0.015 120.449 120.400 0.056 0.000 2.057 148 K HA -0.080 4.296 4.320 0.094 0.000 0.206 148 K C 2.003 178.633 176.600 0.051 0.000 1.050 148 K CA 1.240 57.559 56.287 0.052 0.000 0.935 148 K CB 0.013 32.544 32.500 0.052 0.000 0.715 148 K HN -0.010 nan 8.250 nan 0.000 0.439 149 V N 1.947 121.894 119.914 0.055 0.000 2.427 149 V HA -0.211 3.965 4.120 0.094 0.000 0.248 149 V C 2.162 178.293 176.094 0.062 0.000 1.051 149 V CA 1.465 63.796 62.300 0.052 0.000 1.048 149 V CB -0.388 31.466 31.823 0.051 0.000 0.666 149 V HN 0.275 nan 8.190 nan 0.000 0.456 150 L N 0.416 121.688 121.223 0.080 0.000 2.131 150 L HA -0.179 4.217 4.340 0.094 0.000 0.210 150 L C 2.408 179.320 176.870 0.069 0.000 1.092 150 L CA 1.735 56.632 54.840 0.096 0.000 0.759 150 L CB -0.574 41.564 42.059 0.131 0.000 0.903 150 L HN 0.429 nan 8.230 nan 0.000 0.435 151 N N -0.490 118.245 118.700 0.058 0.000 2.250 151 N HA -0.147 4.649 4.740 0.094 0.000 0.181 151 N C 1.668 177.200 175.510 0.036 0.000 1.017 151 N CA 1.272 54.349 53.050 0.045 0.000 0.866 151 N CB 0.288 38.801 38.487 0.042 0.000 0.985 151 N HN 0.190 nan 8.380 nan 0.000 0.429 152 E N -0.890 119.330 120.200 0.035 0.000 2.453 152 E HA 0.262 4.669 4.350 0.094 0.000 0.211 152 E C 0.726 177.340 176.600 0.023 0.000 0.897 152 E CA 0.526 56.942 56.400 0.026 0.000 1.063 152 E CB 0.591 30.304 29.700 0.023 0.000 1.080 152 E HN 0.321 nan 8.360 nan 0.000 0.512 153 G N 1.626 110.442 108.800 0.028 0.000 2.756 153 G HA2 -0.212 3.805 3.960 0.094 0.000 0.678 153 G HA3 -0.212 3.805 3.960 0.094 0.000 0.678 153 G C -0.502 174.407 174.900 0.016 0.000 1.349 153 G CA -0.392 44.722 45.100 0.024 0.000 0.847 153 G HN 0.074 nan 8.290 nan 0.000 0.548 154 I N 1.501 122.079 120.570 0.013 0.000 2.530 154 I HA 0.413 4.639 4.170 0.094 0.000 0.297 154 I C -1.789 174.330 176.117 0.003 0.000 1.011 154 I CA -2.207 59.096 61.300 0.005 0.000 1.107 154 I CB 2.237 40.243 38.000 0.010 0.000 1.285 154 I HN 0.378 nan 8.210 nan 0.000 0.436 155 P HA 0.109 nan 4.420 nan 0.000 0.270 155 P C 0.267 177.573 177.300 0.010 0.000 1.223 155 P CA -0.188 62.911 63.100 -0.003 0.000 0.785 155 P CB 0.809 32.499 31.700 -0.016 0.000 0.923 156 E N 0.275 120.483 120.200 0.014 0.000 2.028 156 E HA -0.180 4.227 4.350 0.094 0.000 0.191 156 E C 0.595 177.222 176.600 0.045 0.000 0.988 156 E CA 1.137 57.551 56.400 0.024 0.000 0.799 156 E CB -0.241 29.469 29.700 0.017 0.000 0.755 156 E HN 0.538 nan 8.360 nan 0.000 0.447 157 D N 0.921 121.355 120.400 0.056 0.000 2.826 157 D HA -0.011 4.685 4.640 0.094 0.000 0.247 157 D C -1.139 175.223 176.300 0.103 0.000 1.238 157 D CA 0.384 54.444 54.000 0.101 0.000 0.894 157 D CB -0.219 40.667 40.800 0.142 0.000 1.100 157 D HN -0.107 nan 8.370 nan 0.000 0.453 158 T N 0.136 114.742 114.554 0.086 0.000 2.916 158 T HA 0.457 4.863 4.350 0.094 0.000 0.305 158 T C -0.915 173.872 174.700 0.147 0.000 1.119 158 T CA -0.791 61.334 62.100 0.042 0.000 1.008 158 T CB 1.237 70.076 68.868 -0.048 0.000 1.129 158 T HN 0.141 nan 8.240 nan 0.000 0.480 159 Y N -0.010 120.260 120.300 -0.050 0.000 2.609 159 Y HA 0.860 5.467 4.550 0.094 0.000 0.342 159 Y C -1.609 174.240 175.900 -0.085 0.000 1.058 159 Y CA -1.732 56.329 58.100 -0.064 0.000 1.055 159 Y CB 1.167 39.591 38.460 -0.059 0.000 1.292 159 Y HN 0.449 nan 8.280 nan 0.000 0.476 160 L N 2.551 123.723 121.223 -0.086 0.000 2.309 160 L HA 0.437 4.833 4.340 0.094 0.000 0.282 160 L C -0.854 175.894 176.870 -0.202 0.000 1.036 160 L CA -0.768 53.961 54.840 -0.184 0.000 0.806 160 L CB 1.595 43.565 42.059 -0.149 0.000 1.220 160 L HN 0.689 nan 8.230 nan 0.000 0.429 161 N N 2.089 120.660 118.700 -0.215 0.000 2.476 161 N HA 0.440 5.236 4.740 0.094 0.000 0.257 161 N C -1.345 174.085 175.510 -0.132 0.000 0.970 161 N CA -0.298 52.652 53.050 -0.166 0.000 0.938 161 N CB 1.481 39.879 38.487 -0.148 0.000 1.144 161 N HN 0.245 nan 8.380 nan 0.000 0.500 162 V N 3.693 123.524 119.914 -0.138 0.000 2.459 162 V HA 0.505 4.681 4.120 0.094 0.000 0.295 162 V C -0.260 175.871 176.094 0.061 0.000 1.029 162 V CA -0.925 61.352 62.300 -0.039 0.000 0.874 162 V CB 1.511 33.309 31.823 -0.040 0.000 0.985 162 V HN 0.640 nan 8.190 nan 0.000 0.438 163 N N 3.900 122.644 118.700 0.073 0.000 2.284 163 N HA 0.661 5.457 4.740 0.094 0.000 0.300 163 N C -1.397 174.191 175.510 0.130 0.000 1.047 163 N CA -0.431 52.684 53.050 0.108 0.000 0.821 163 N CB 2.825 41.342 38.487 0.051 0.000 1.337 163 N HN 0.434 nan 8.380 nan 0.000 0.482 164 I N 2.693 123.365 120.570 0.170 0.000 2.436 164 I HA 0.353 4.579 4.170 0.094 0.000 0.289 164 I C -2.283 173.937 176.117 0.172 0.000 1.010 164 I CA -2.115 59.277 61.300 0.153 0.000 1.098 164 I CB 1.706 39.792 38.000 0.145 0.000 1.266 164 I HN 0.240 nan 8.210 nan 0.000 0.434 165 P HA 0.009 nan 4.420 nan 0.000 0.268 165 P C -0.425 176.936 177.300 0.101 0.000 1.208 165 P CA -0.219 63.005 63.100 0.207 0.000 0.777 165 P CB 0.428 32.207 31.700 0.131 0.000 0.875 166 N N 2.534 121.270 118.700 0.060 0.000 2.895 166 N HA 0.164 4.960 4.740 0.094 0.000 0.277 166 N C -1.129 174.365 175.510 -0.028 0.000 1.185 166 N CA 0.327 53.353 53.050 -0.040 0.000 1.106 166 N CB -1.050 37.369 38.487 -0.113 0.000 1.422 166 N HN 0.286 nan 8.380 nan 0.000 0.521 167 L N 1.152 122.369 121.223 -0.010 0.000 2.371 167 L HA 0.530 4.926 4.340 0.094 0.000 0.262 167 L C 0.505 177.379 176.870 0.007 0.000 1.006 167 L CA -1.192 53.642 54.840 -0.010 0.000 0.818 167 L CB 2.114 44.164 42.059 -0.015 0.000 1.354 167 L HN 0.163 nan 8.230 nan 0.000 0.415 168 R N 0.012 120.518 120.500 0.009 0.000 2.679 168 R HA -0.051 4.346 4.340 0.094 0.000 0.268 168 R C 0.556 176.903 176.300 0.078 0.000 1.044 168 R CA 0.040 56.167 56.100 0.045 0.000 1.105 168 R CB 0.343 30.663 30.300 0.033 0.000 0.989 168 R HN 0.508 nan 8.270 nan 0.000 0.447 169 Y N 2.331 122.620 120.300 -0.018 0.000 2.139 169 Y HA -0.299 4.307 4.550 0.093 0.000 0.282 169 Y C 1.308 177.199 175.900 -0.014 0.000 1.179 169 Y CA 2.195 60.287 58.100 -0.013 0.000 1.161 169 Y CB 0.090 38.545 38.460 -0.009 0.000 0.970 169 Y HN 0.621 nan 8.280 nan 0.000 0.511 170 E N -0.104 120.088 120.200 -0.014 0.000 2.347 170 E HA -0.114 4.292 4.350 0.094 0.000 0.196 170 E C 1.755 178.282 176.600 -0.121 0.000 1.008 170 E CA 1.039 57.368 56.400 -0.117 0.000 0.852 170 E CB -0.074 29.620 29.700 -0.010 0.000 0.783 170 E HN 0.490 nan 8.360 nan 0.000 0.505 171 E N 0.014 120.161 120.200 -0.088 0.000 2.447 171 E HA 0.028 4.435 4.350 0.094 0.000 0.195 171 E C 0.337 176.861 176.600 -0.127 0.000 1.028 171 E CA -0.026 56.320 56.400 -0.090 0.000 0.876 171 E CB 0.333 29.999 29.700 -0.058 0.000 0.885 171 E HN 0.219 nan 8.360 nan 0.000 0.500 172 I N 2.199 122.683 120.570 -0.144 0.000 2.668 172 I HA -0.091 4.135 4.170 0.094 0.000 0.285 172 I C 1.572 177.568 176.117 -0.202 0.000 1.168 172 I CA 0.502 61.710 61.300 -0.154 0.000 1.424 172 I CB 0.512 38.436 38.000 -0.126 0.000 1.377 172 I HN -0.090 nan 8.210 nan 0.000 0.560 173 K N 4.266 124.485 120.400 -0.302 0.000 2.217 173 K HA 0.119 4.496 4.320 0.094 0.000 0.202 173 K C 0.948 177.462 176.600 -0.144 0.000 1.051 173 K CA 0.588 56.652 56.287 -0.372 0.000 0.952 173 K CB 0.217 32.191 32.500 -0.876 0.000 0.736 173 K HN 0.917 nan 8.250 nan 0.000 0.453 174 G N 0.383 109.176 108.800 -0.011 0.000 2.343 174 G HA2 0.242 4.258 3.960 0.094 0.000 0.289 174 G HA3 0.242 4.258 3.960 0.094 0.000 0.289 174 G C -1.837 173.214 174.900 0.251 0.000 1.295 174 G CA -1.049 44.155 45.100 0.175 0.000 0.869 174 G HN -0.005 nan 8.290 nan 0.000 0.522 175 I N 0.530 121.219 120.570 0.199 0.000 2.465 175 I HA 0.489 4.715 4.170 0.094 0.000 0.291 175 I C -0.279 175.902 176.117 0.107 0.000 1.014 175 I CA -0.709 60.682 61.300 0.152 0.000 1.093 175 I CB 2.268 40.329 38.000 0.102 0.000 1.267 175 I HN 0.244 nan 8.210 nan 0.000 0.431 176 K N 4.981 125.427 120.400 0.077 0.000 2.397 176 K HA 0.544 4.920 4.320 0.094 0.000 0.253 176 K C -1.116 175.483 176.600 -0.001 0.000 0.932 176 K CA -0.812 55.475 56.287 -0.001 0.000 0.795 176 K CB 2.918 35.382 32.500 -0.060 0.000 1.159 176 K HN 0.249 nan 8.250 nan 0.000 0.424 177 V N 2.998 122.897 119.914 -0.024 0.000 2.508 177 V HA 0.147 4.323 4.120 0.094 0.000 0.281 177 V C 0.416 176.482 176.094 -0.047 0.000 1.041 177 V CA 0.068 62.346 62.300 -0.036 0.000 1.016 177 V CB 0.724 32.522 31.823 -0.042 0.000 0.984 177 V HN 0.979 nan 8.190 nan 0.000 0.478 178 T N 2.727 117.253 114.554 -0.046 0.000 2.901 178 T HA 0.714 5.120 4.350 0.094 0.000 0.293 178 T C -0.492 174.176 174.700 -0.054 0.000 1.084 178 T CA -1.144 60.931 62.100 -0.042 0.000 1.008 178 T CB 1.975 70.833 68.868 -0.017 0.000 1.170 178 T HN 0.788 nan 8.240 nan 0.000 0.509 179 R N 0.763 121.237 120.500 -0.043 0.000 2.573 179 R HA 0.494 4.890 4.340 0.094 0.000 0.272 179 R C -0.030 176.255 176.300 -0.026 0.000 1.009 179 R CA -0.920 55.156 56.100 -0.039 0.000 1.059 179 R CB 0.835 31.118 30.300 -0.028 0.000 1.112 179 R HN 0.791 nan 8.270 nan 0.000 0.517 180 Q N 1.337 121.121 119.800 -0.027 0.000 2.271 180 Q HA 0.135 4.531 4.340 0.094 0.000 0.273 180 Q C -0.304 175.725 176.000 0.048 0.000 1.051 180 Q CA 0.088 55.885 55.803 -0.011 0.000 0.901 180 Q CB 0.743 29.475 28.738 -0.009 0.000 1.174 180 Q HN 0.817 nan 8.270 nan 0.000 0.385 181 G N 3.760 112.627 108.800 0.112 0.000 2.562 181 G HA2 0.225 4.241 3.960 0.094 0.000 0.275 181 G HA3 0.225 4.241 3.960 0.094 0.000 0.275 181 G C -0.822 174.223 174.900 0.242 0.000 1.196 181 G CA -0.621 44.627 45.100 0.247 0.000 0.908 181 G HN 0.634 nan 8.290 nan 0.000 0.524 182 K N -0.139 120.352 120.400 0.151 0.000 2.087 182 K HA 0.286 4.663 4.320 0.094 0.000 0.255 182 K C 0.260 176.855 176.600 -0.010 0.000 0.988 182 K CA -0.479 55.849 56.287 0.068 0.000 0.915 182 K CB 1.307 33.801 32.500 -0.010 0.000 1.043 182 K HN 0.350 nan 8.250 nan 0.000 0.457 183 R N 0.965 121.412 120.500 -0.087 0.000 2.486 183 R HA -0.071 4.325 4.340 0.094 0.000 0.303 183 R C 0.012 175.935 176.300 -0.628 0.000 0.958 183 R CA 0.032 55.960 56.100 -0.287 0.000 1.077 183 R CB 0.105 30.111 30.300 -0.490 0.000 0.921 183 R HN 0.631 nan 8.270 nan 0.000 0.406 184 A N 5.293 127.551 122.820 -0.937 0.000 3.135 184 A HA 0.206 4.583 4.320 0.094 0.000 0.253 184 A C -0.816 176.448 177.584 -0.533 0.000 1.638 184 A CA -0.180 51.311 52.037 -0.910 0.000 1.295 184 A CB -0.587 17.533 19.000 -1.467 0.000 1.106 184 A HN 0.735 nan 8.150 nan 0.000 0.648 185 Y N -2.878 117.258 120.300 -0.274 0.000 2.713 185 Y HA 0.600 5.207 4.550 0.095 0.000 0.335 185 Y C -1.064 174.800 175.900 -0.058 0.000 1.222 185 Y CA -1.741 56.281 58.100 -0.130 0.000 1.061 185 Y CB 0.841 39.335 38.460 0.056 0.000 1.314 185 Y HN -0.052 nan 8.280 nan 0.000 0.453 186 K N 1.817 122.318 120.400 0.169 0.000 2.185 186 K HA 0.264 4.640 4.320 0.094 0.000 0.269 186 K C -1.141 175.606 176.600 0.245 0.000 0.987 186 K CA -0.705 55.643 56.287 0.102 0.000 0.865 186 K CB 2.261 34.770 32.500 0.015 0.000 1.090 186 K HN 0.837 nan 8.250 nan 0.000 0.450 187 E N 3.274 123.592 120.200 0.197 0.000 2.200 187 E HA 0.142 4.548 4.350 0.094 0.000 0.283 187 E C -0.898 175.773 176.600 0.117 0.000 1.015 187 E CA -0.512 56.029 56.400 0.235 0.000 0.819 187 E CB 0.993 30.828 29.700 0.225 0.000 1.081 187 E HN 0.345 nan 8.360 nan 0.000 0.397 188 R N 3.592 124.165 120.500 0.122 0.000 2.575 188 R HA 0.393 4.789 4.340 0.094 0.000 0.293 188 R C -1.706 174.612 176.300 0.030 0.000 0.983 188 R CA -0.719 55.376 56.100 -0.009 0.000 0.887 188 R CB 1.703 31.938 30.300 -0.108 0.000 1.184 188 R HN 0.364 nan 8.270 nan 0.000 0.445 189 V N 5.265 125.146 119.914 -0.055 0.000 2.394 189 V HA 0.441 4.617 4.120 0.094 0.000 0.282 189 V C -0.561 175.494 176.094 -0.066 0.000 1.031 189 V CA -0.408 61.945 62.300 0.088 0.000 0.881 189 V CB 1.099 32.987 31.823 0.109 0.000 0.982 189 V HN 0.569 nan 8.190 nan 0.000 0.451 190 F N 3.517 123.566 119.950 0.165 0.000 2.421 190 F HA 0.540 5.123 4.527 0.093 0.000 0.337 190 F C 0.366 176.154 175.800 -0.020 0.000 1.105 190 F CA -0.452 57.551 58.000 0.006 0.000 1.049 190 F CB 1.512 40.486 39.000 -0.044 0.000 1.139 190 F HN 0.315 nan 8.300 nan 0.000 0.479 191 K N 3.298 123.630 120.400 -0.112 0.000 2.182 191 K HA 0.540 4.916 4.320 0.094 0.000 0.262 191 K C -1.784 174.444 176.600 -0.620 0.000 0.957 191 K CA -0.456 55.647 56.287 -0.305 0.000 0.842 191 K CB 1.062 33.462 32.500 -0.167 0.000 1.099 191 K HN 0.624 nan 8.250 nan 0.000 0.438 192 Y N 2.097 121.994 120.300 -0.673 0.000 2.605 192 Y HA 0.470 5.076 4.550 0.093 0.000 0.343 192 Y C -0.192 175.339 175.900 -0.614 0.000 1.036 192 Y CA -1.248 56.404 58.100 -0.747 0.000 1.065 192 Y CB 1.601 39.223 38.460 -1.396 0.000 1.288 192 Y HN 0.253 nan 8.280 nan 0.000 0.481 193 I N 2.385 122.914 120.570 -0.069 0.000 2.406 193 I HA 0.174 4.400 4.170 0.094 0.000 0.290 193 I C -0.641 175.667 176.117 0.319 0.000 0.999 193 I CA -0.817 60.543 61.300 0.099 0.000 1.124 193 I CB 1.148 39.178 38.000 0.049 0.000 1.289 193 I HN 0.718 nan 8.210 nan 0.000 0.441 194 D N 7.626 128.265 120.400 0.399 0.000 2.384 194 D HA 0.198 4.895 4.640 0.094 0.000 0.244 194 D C -2.098 174.196 176.300 -0.010 0.000 1.251 194 D CA -1.613 52.523 54.000 0.228 0.000 0.961 194 D CB 0.339 41.191 40.800 0.086 0.000 1.116 194 D HN 0.184 nan 8.370 nan 0.000 0.484 195 P HA -0.104 nan 4.420 nan 0.000 0.223 195 P C 0.067 177.088 177.300 -0.465 0.000 1.144 195 P CA 1.155 63.986 63.100 -0.449 0.000 0.783 195 P CB -0.140 31.106 31.700 -0.756 0.000 0.771 196 Y N -2.385 117.936 120.300 0.035 0.000 2.485 196 Y HA 0.449 5.055 4.550 0.094 0.000 0.260 196 Y C 1.806 177.731 175.900 0.041 0.000 1.173 196 Y CA 0.053 58.171 58.100 0.030 0.000 1.252 196 Y CB -0.508 37.962 38.460 0.017 0.000 1.123 196 Y HN -0.045 nan 8.280 nan 0.000 0.524 197 G N 0.295 109.169 108.800 0.124 0.000 2.141 197 G HA2 -0.242 3.774 3.960 0.094 0.000 0.242 197 G HA3 -0.242 3.774 3.960 0.094 0.000 0.242 197 G C 0.123 175.094 174.900 0.118 0.000 0.982 197 G CA -0.293 44.870 45.100 0.105 0.000 0.662 197 G HN 0.279 nan 8.290 nan 0.000 0.527 198 K N 1.000 121.495 120.400 0.157 0.000 2.156 198 K HA 0.532 4.908 4.320 0.094 0.000 0.254 198 K C -2.606 174.102 176.600 0.179 0.000 0.950 198 K CA -1.920 54.459 56.287 0.153 0.000 0.849 198 K CB 2.633 35.228 32.500 0.159 0.000 1.100 198 K HN 0.077 nan 8.250 nan 0.000 0.434 199 P HA 0.205 nan 4.420 nan 0.000 0.278 199 P C -1.027 176.326 177.300 0.089 0.000 1.238 199 P CA -0.222 62.886 63.100 0.015 0.000 0.794 199 P CB 0.357 32.044 31.700 -0.021 0.000 0.955 200 F N -0.085 119.673 119.950 -0.320 0.000 2.685 200 F HA 0.753 5.336 4.527 0.093 0.000 0.315 200 F C -1.691 173.845 175.800 -0.440 0.000 1.126 200 F CA -1.309 56.545 58.000 -0.243 0.000 0.950 200 F CB 1.209 40.190 39.000 -0.032 0.000 1.360 200 F HN 0.152 nan 8.300 nan 0.000 0.469 201 Y N 0.376 120.858 120.300 0.303 0.000 2.553 201 Y HA 0.464 5.071 4.550 0.094 0.000 0.347 201 Y C -1.538 174.594 175.900 0.387 0.000 1.019 201 Y CA -1.204 57.061 58.100 0.275 0.000 1.032 201 Y CB 2.279 40.849 38.460 0.185 0.000 1.284 201 Y HN 0.775 nan 8.280 nan 0.000 0.466 202 W N 4.995 126.558 121.300 0.439 0.000 2.647 202 W HA 0.551 5.267 4.660 0.093 0.000 0.328 202 W C -1.671 175.054 176.519 0.343 0.000 1.018 202 W CA -1.693 55.864 57.345 0.354 0.000 1.245 202 W CB 1.280 30.950 29.460 0.348 0.000 1.356 202 W HN 0.469 nan 8.180 nan 0.000 0.443 203 I N 5.875 126.791 120.570 0.577 0.000 2.379 203 I HA 0.292 4.518 4.170 0.094 0.000 0.290 203 I C 0.620 177.026 176.117 0.481 0.000 1.063 203 I CA -0.089 61.469 61.300 0.430 0.000 1.351 203 I CB 0.394 38.549 38.000 0.258 0.000 1.410 203 I HN 0.357 nan 8.210 nan 0.000 0.505 204 A N 5.559 128.626 122.820 0.412 0.000 2.337 204 A HA 0.861 5.237 4.320 0.094 0.000 0.329 204 A C -0.237 177.455 177.584 0.180 0.000 1.146 204 A CA -0.607 51.602 52.037 0.285 0.000 0.800 204 A CB 1.294 20.513 19.000 0.366 0.000 1.220 204 A HN 0.773 nan 8.150 nan 0.000 0.472 205 A N 2.247 125.084 122.820 0.029 0.000 2.260 205 A HA 0.666 5.042 4.320 0.094 0.000 0.314 205 A C -0.248 177.338 177.584 0.003 0.000 1.257 205 A CA -0.458 51.521 52.037 -0.097 0.000 0.871 205 A CB 0.313 18.993 19.000 -0.534 0.000 1.166 205 A HN 0.744 nan 8.150 nan 0.000 0.522 206 E N 1.254 121.496 120.200 0.070 0.000 2.263 206 E HA 0.366 4.772 4.350 0.094 0.000 0.264 206 E C -0.512 175.973 176.600 -0.192 0.000 0.923 206 E CA -0.678 55.693 56.400 -0.050 0.000 0.802 206 E CB 1.118 30.786 29.700 -0.052 0.000 1.228 206 E HN 0.723 nan 8.360 nan 0.000 0.417 207 E N 0.600 120.486 120.200 -0.524 0.000 2.297 207 E HA -0.257 4.149 4.350 0.094 0.000 0.228 207 E C -0.647 175.578 176.600 -0.625 0.000 1.213 207 E CA 0.182 55.808 56.400 -1.290 0.000 0.712 207 E CB -1.549 27.226 29.700 -1.540 0.000 1.202 207 E HN 0.330 nan 8.360 nan 0.000 0.376 208 F N 1.056 120.863 119.950 -0.239 0.000 2.590 208 F HA 0.189 4.772 4.527 0.094 0.000 0.389 208 F C 1.649 177.538 175.800 0.150 0.000 1.049 208 F CA 1.832 59.849 58.000 0.028 0.000 1.199 208 F CB 0.489 39.548 39.000 0.098 0.000 1.058 208 F HN 0.285 nan 8.300 nan 0.000 0.556 209 G N 4.926 113.440 108.800 -0.477 0.000 2.189 209 G HA2 -0.368 3.648 3.960 0.094 0.000 0.267 209 G HA3 -0.368 3.648 3.960 0.094 0.000 0.267 209 G C 0.856 175.787 174.900 0.052 0.000 0.975 209 G CA 0.473 45.430 45.100 -0.239 0.000 0.644 209 G HN 0.766 nan 8.290 nan 0.000 0.537 210 W N 0.283 121.418 121.300 -0.276 0.000 2.421 210 W HA 0.164 4.879 4.660 0.093 0.000 0.270 210 W C 1.702 177.946 176.519 -0.458 0.000 1.233 210 W CA 1.380 58.481 57.345 -0.405 0.000 1.226 210 W CB -0.248 28.833 29.460 -0.632 0.000 1.121 210 W HN 0.547 nan 8.180 nan 0.000 0.579 211 H N -1.888 117.286 119.070 0.174 0.000 2.575 211 H HA 0.489 5.101 4.556 0.093 0.000 0.256 211 H C 0.362 175.722 175.328 0.053 0.000 1.162 211 H CA -0.361 55.745 56.048 0.097 0.000 0.969 211 H CB -0.645 29.152 29.762 0.058 0.000 1.796 211 H HN -0.192 nan 8.280 nan 0.000 0.607 212 A N 1.601 124.502 122.820 0.135 0.000 2.520 212 A HA 0.094 4.470 4.320 0.094 0.000 0.245 212 A C 0.554 178.306 177.584 0.279 0.000 1.072 212 A CA -0.012 52.118 52.037 0.156 0.000 0.761 212 A CB 0.424 19.524 19.000 0.168 0.000 1.004 212 A HN 0.164 nan 8.150 nan 0.000 0.499 213 E N 1.986 122.293 120.200 0.177 0.000 2.200 213 E HA 0.128 4.534 4.350 0.094 0.000 0.283 213 E C -0.026 176.520 176.600 -0.090 0.000 1.015 213 E CA -0.296 56.138 56.400 0.056 0.000 0.819 213 E CB 1.169 30.875 29.700 0.010 0.000 1.081 213 E HN 0.791 nan 8.360 nan 0.000 0.397 214 E N 0.624 120.537 120.200 -0.478 0.000 2.465 214 E HA 0.124 4.530 4.350 0.094 0.000 0.260 214 E C 0.815 177.107 176.600 -0.513 0.000 0.980 214 E CA 0.993 56.745 56.400 -1.080 0.000 0.927 214 E CB 0.171 29.154 29.700 -1.195 0.000 0.934 214 E HN 0.726 nan 8.360 nan 0.000 0.459 215 G N 2.960 111.509 108.800 -0.418 0.000 2.259 215 G HA2 -0.268 3.749 3.960 0.094 0.000 0.217 215 G HA3 -0.268 3.749 3.960 0.094 0.000 0.217 215 G C 0.353 175.214 174.900 -0.065 0.000 1.001 215 G CA 0.150 45.128 45.100 -0.202 0.000 0.627 215 G HN 0.821 nan 8.290 nan 0.000 0.501 216 T N -0.191 114.374 114.554 0.018 0.000 2.874 216 T HA 0.500 4.907 4.350 0.094 0.000 0.281 216 T C 1.449 176.223 174.700 0.123 0.000 0.994 216 T CA 0.671 62.827 62.100 0.093 0.000 1.015 216 T CB 1.579 70.554 68.868 0.179 0.000 1.028 216 T HN 0.270 nan 8.240 nan 0.000 0.523 217 D N 0.730 121.157 120.400 0.046 0.000 2.104 217 D HA -0.220 4.476 4.640 0.094 0.000 0.194 217 D C 1.651 177.932 176.300 -0.032 0.000 0.994 217 D CA 1.669 55.648 54.000 -0.036 0.000 0.830 217 D CB -0.956 39.757 40.800 -0.145 0.000 0.959 217 D HN 0.688 nan 8.370 nan 0.000 0.452 218 Y N -0.499 119.812 120.300 0.018 0.000 2.128 218 Y HA -0.125 4.480 4.550 0.092 0.000 0.284 218 Y C 2.533 178.420 175.900 -0.022 0.000 1.154 218 Y CA 1.338 59.413 58.100 -0.040 0.000 1.149 218 Y CB -0.954 37.492 38.460 -0.025 0.000 0.976 218 Y HN 0.132 nan 8.280 nan 0.000 0.505 219 W N 0.401 121.759 121.300 0.097 0.000 2.358 219 W HA -0.208 4.509 4.660 0.096 0.000 0.303 219 W C 2.485 179.028 176.519 0.040 0.000 1.208 219 W CA 2.248 59.623 57.345 0.050 0.000 1.274 219 W CB -0.423 29.055 29.460 0.030 0.000 1.138 219 W HN 0.018 nan 8.180 nan 0.000 0.515 220 A N 0.255 123.303 122.820 0.379 0.000 1.865 220 A HA -0.257 4.119 4.320 0.094 0.000 0.217 220 A C 2.065 179.691 177.584 0.070 0.000 1.191 220 A CA 3.241 55.452 52.037 0.289 0.000 0.623 220 A CB -1.624 17.502 19.000 0.210 0.000 0.826 220 A HN 0.553 nan 8.150 nan 0.000 0.444 221 V N -2.232 117.626 119.914 -0.093 0.000 2.548 221 V HA -0.111 4.065 4.120 0.094 0.000 0.249 221 V C 2.293 178.230 176.094 -0.261 0.000 1.055 221 V CA 1.742 63.897 62.300 -0.242 0.000 1.065 221 V CB -1.002 30.487 31.823 -0.556 0.000 0.681 221 V HN 0.412 nan 8.190 nan 0.000 0.462 222 L N 0.773 121.824 121.223 -0.287 0.000 2.191 222 L HA -0.051 4.345 4.340 0.094 0.000 0.212 222 L C 2.133 178.903 176.870 -0.167 0.000 1.103 222 L CA 1.497 56.276 54.840 -0.102 0.000 0.769 222 L CB -0.545 41.459 42.059 -0.091 0.000 0.908 222 L HN 0.450 nan 8.230 nan 0.000 0.438 223 N N -0.410 118.095 118.700 -0.325 0.000 2.235 223 N HA 0.094 4.890 4.740 0.094 0.000 0.209 223 N C 1.051 176.420 175.510 -0.236 0.000 1.122 223 N CA 0.865 53.701 53.050 -0.357 0.000 0.845 223 N CB 1.166 39.171 38.487 -0.802 0.000 1.004 223 N HN 0.356 nan 8.380 nan 0.000 0.499 224 G N 0.643 109.347 108.800 -0.161 0.000 2.132 224 G HA2 -0.264 3.752 3.960 0.094 0.000 0.234 224 G HA3 -0.264 3.752 3.960 0.094 0.000 0.234 224 G C -0.512 174.203 174.900 -0.308 0.000 0.989 224 G CA -0.124 44.847 45.100 -0.216 0.000 0.676 224 G HN 0.326 nan 8.290 nan 0.000 0.522 225 Y N -0.723 119.555 120.300 -0.037 0.000 2.420 225 Y HA 0.579 5.186 4.550 0.096 0.000 0.334 225 Y C 0.969 176.878 175.900 0.016 0.000 1.094 225 Y CA -1.066 57.038 58.100 0.008 0.000 1.126 225 Y CB 1.778 40.272 38.460 0.057 0.000 1.217 225 Y HN 0.064 nan 8.280 nan 0.000 0.462 226 V N 2.087 122.118 119.914 0.195 0.000 2.655 226 V HA 0.079 4.255 4.120 0.094 0.000 0.300 226 V C 0.233 176.406 176.094 0.132 0.000 1.044 226 V CA -0.109 62.277 62.300 0.143 0.000 1.095 226 V CB 1.132 33.035 31.823 0.134 0.000 0.952 226 V HN 0.781 nan 8.190 nan 0.000 0.485 227 S N 4.547 120.296 115.700 0.082 0.000 2.442 227 S HA 0.622 5.148 4.470 0.094 0.000 0.297 227 S C -0.817 173.795 174.600 0.021 0.000 1.131 227 S CA -0.582 57.644 58.200 0.043 0.000 1.092 227 S CB 1.191 64.391 63.200 0.001 0.000 0.998 227 S HN 0.489 nan 8.310 nan 0.000 0.478 228 V N 5.397 125.312 119.914 0.002 0.000 2.376 228 V HA 0.438 4.614 4.120 0.094 0.000 0.287 228 V C -0.179 175.878 176.094 -0.062 0.000 1.015 228 V CA -0.638 61.644 62.300 -0.030 0.000 0.834 228 V CB 1.545 33.360 31.823 -0.014 0.000 1.001 228 V HN 0.946 nan 8.190 nan 0.000 0.428 229 T N 7.754 122.250 114.554 -0.096 0.000 2.779 229 T HA 0.461 4.868 4.350 0.094 0.000 0.280 229 T C -2.713 171.884 174.700 -0.172 0.000 0.987 229 T CA -1.341 60.687 62.100 -0.120 0.000 0.966 229 T CB 1.953 70.748 68.868 -0.123 0.000 0.933 229 T HN 0.437 nan 8.240 nan 0.000 0.442 230 P HA 0.369 nan 4.420 nan 0.000 0.287 230 P C -0.891 176.235 177.300 -0.291 0.000 1.294 230 P CA -0.441 62.527 63.100 -0.220 0.000 0.776 230 P CB 0.649 32.245 31.700 -0.174 0.000 0.889 231 L N 4.033 125.006 121.223 -0.417 0.000 2.322 231 L HA 0.393 4.789 4.340 0.094 0.000 0.279 231 L C 1.171 177.848 176.870 -0.322 0.000 1.036 231 L CA -1.076 53.497 54.840 -0.445 0.000 0.807 231 L CB 0.750 42.352 42.059 -0.762 0.000 1.226 231 L HN 0.400 nan 8.230 nan 0.000 0.433 232 H N 2.585 121.591 119.070 -0.107 0.000 2.848 232 H HA -0.010 4.567 4.556 0.036 0.000 0.341 232 H C 0.533 175.942 175.328 0.134 0.000 1.060 232 H CA 0.026 56.082 56.048 0.014 0.000 1.444 232 H CB 2.012 31.792 29.762 0.030 0.000 1.446 232 H HN 0.458 nan 8.280 nan 0.000 0.583 233 L N 2.319 123.749 121.223 0.344 0.000 2.095 233 L HA 0.004 4.401 4.340 0.094 0.000 0.204 233 L C 0.652 177.637 176.870 0.192 0.000 1.080 233 L CA 1.354 56.378 54.840 0.306 0.000 0.759 233 L CB -0.072 42.113 42.059 0.210 0.000 0.914 233 L HN 0.527 nan 8.230 nan 0.000 0.439 234 D N -0.295 120.210 120.400 0.174 0.000 2.316 234 D HA 0.101 4.797 4.640 0.094 0.000 0.245 234 D C 1.019 177.314 176.300 -0.007 0.000 1.171 234 D CA 0.152 54.209 54.000 0.094 0.000 0.856 234 D CB 0.891 41.780 40.800 0.149 0.000 1.090 234 D HN 0.237 nan 8.370 nan 0.000 0.476 235 L N 2.466 123.666 121.223 -0.038 0.000 2.554 235 L HA 0.044 4.440 4.340 0.094 0.000 0.226 235 L C 0.980 177.735 176.870 -0.191 0.000 1.137 235 L CA 0.303 55.088 54.840 -0.092 0.000 0.863 235 L CB -0.303 41.727 42.059 -0.048 0.000 0.985 235 L HN 0.281 nan 8.230 nan 0.000 0.451 236 T N 1.127 115.520 114.554 -0.269 0.000 2.888 236 T HA -0.035 4.371 4.350 0.094 0.000 0.301 236 T C 0.619 175.018 174.700 -0.501 0.000 1.001 236 T CA -0.084 61.732 62.100 -0.474 0.000 1.147 236 T CB 0.367 68.709 68.868 -0.876 0.000 0.931 236 T HN 0.047 nan 8.240 nan 0.000 0.541 237 N N 2.348 120.834 118.700 -0.357 0.000 2.807 237 N HA 0.087 4.884 4.740 0.094 0.000 0.259 237 N C 0.415 175.802 175.510 -0.204 0.000 1.149 237 N CA -0.263 52.653 53.050 -0.222 0.000 1.042 237 N CB -0.209 38.203 38.487 -0.125 0.000 1.367 237 N HN 0.540 nan 8.380 nan 0.000 0.516 238 Y N 1.626 121.889 120.300 -0.062 0.000 2.207 238 Y HA -0.186 4.392 4.550 0.048 0.000 0.287 238 Y C 2.330 178.214 175.900 -0.027 0.000 1.156 238 Y CA 1.284 59.360 58.100 -0.041 0.000 1.182 238 Y CB 0.021 38.459 38.460 -0.036 0.000 0.979 238 Y HN 0.428 nan 8.280 nan 0.000 0.521 239 K N 0.688 121.162 120.400 0.124 0.000 2.103 239 K HA -0.164 4.213 4.320 0.094 0.000 0.207 239 K C 1.716 178.342 176.600 0.042 0.000 1.048 239 K CA 1.955 58.285 56.287 0.073 0.000 0.930 239 K CB -0.312 32.218 32.500 0.051 0.000 0.716 239 K HN 0.340 nan 8.250 nan 0.000 0.444 240 V N -1.521 118.403 119.914 0.017 0.000 3.649 240 V HA 0.060 4.236 4.120 0.094 0.000 0.275 240 V C 1.811 177.903 176.094 -0.003 0.000 1.281 240 V CA 0.366 62.670 62.300 0.007 0.000 1.143 240 V CB -0.388 31.432 31.823 -0.004 0.000 0.892 240 V HN 0.197 nan 8.190 nan 0.000 0.441 241 M N 1.706 121.302 119.600 -0.006 0.000 2.108 241 M HA -0.188 4.348 4.480 0.094 0.000 0.261 241 M C 2.333 178.627 176.300 -0.011 0.000 1.066 241 M CA 2.767 58.055 55.300 -0.021 0.000 1.107 241 M CB -0.469 32.129 32.600 -0.003 0.000 1.356 241 M HN 0.583 nan 8.290 nan 0.000 0.406 242 K N -0.700 119.708 120.400 0.013 0.000 2.211 242 K HA -0.068 4.308 4.320 0.094 0.000 0.204 242 K C 1.458 178.080 176.600 0.037 0.000 1.047 242 K CA 1.702 58.002 56.287 0.021 0.000 0.935 242 K CB -0.399 32.118 32.500 0.028 0.000 0.728 242 K HN 0.105 nan 8.250 nan 0.000 0.452 243 S N 1.049 116.774 115.700 0.042 0.000 2.593 243 S HA 0.131 4.657 4.470 0.094 0.000 0.217 243 S C 1.434 176.113 174.600 0.131 0.000 0.966 243 S CA 0.392 58.646 58.200 0.091 0.000 0.914 243 S CB -0.176 63.068 63.200 0.074 0.000 0.776 243 S HN 0.553 nan 8.310 nan 0.000 0.523 244 I N -3.531 117.028 120.570 -0.018 0.000 4.009 244 I HA 0.407 4.633 4.170 0.094 0.000 0.331 244 I C 1.156 177.039 176.117 -0.390 0.000 1.462 244 I CA -0.271 60.862 61.300 -0.279 0.000 1.117 244 I CB 0.255 38.107 38.000 -0.247 0.000 1.091 244 I HN -0.167 nan 8.210 nan 0.000 0.410 245 K N 1.617 121.931 120.400 -0.144 0.000 2.362 245 K HA -0.122 4.254 4.320 0.094 0.000 0.200 245 K C 1.755 178.307 176.600 -0.081 0.000 1.046 245 K CA 1.389 57.616 56.287 -0.101 0.000 0.952 245 K CB -0.488 32.001 32.500 -0.019 0.000 0.753 245 K HN 0.743 nan 8.250 nan 0.000 0.466 246 Y N -0.512 119.786 120.300 -0.004 0.000 2.384 246 Y HA -0.124 4.481 4.550 0.092 0.000 0.289 246 Y C 1.639 177.537 175.900 -0.004 0.000 1.152 246 Y CA 0.736 58.834 58.100 -0.004 0.000 1.258 246 Y CB -0.927 37.531 38.460 -0.004 0.000 0.979 246 Y HN -0.122 nan 8.280 nan 0.000 0.549 247 L N 0.655 121.592 121.223 -0.478 0.000 2.376 247 L HA -0.089 4.308 4.340 0.094 0.000 0.219 247 L C 1.975 178.782 176.870 -0.105 0.000 1.133 247 L CA 1.086 55.763 54.840 -0.271 0.000 0.816 247 L CB -0.406 41.430 42.059 -0.371 0.000 0.933 247 L HN 0.365 nan 8.230 nan 0.000 0.449 248 E N -0.502 119.647 120.200 -0.085 0.000 2.435 248 E HA -0.037 4.369 4.350 0.094 0.000 0.195 248 E C 0.118 176.714 176.600 -0.006 0.000 1.029 248 E CA -0.047 56.328 56.400 -0.041 0.000 0.865 248 E CB 0.186 29.863 29.700 -0.039 0.000 0.833 248 E HN 0.459 nan 8.360 nan 0.000 0.510 249 D N 0.000 120.411 120.400 0.018 0.000 6.856 249 D HA 0.000 4.696 4.640 0.094 0.000 0.175 249 D CA 0.000 54.020 54.000 0.034 0.000 0.868 249 D CB 0.000 40.837 40.800 0.062 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683