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 3l7z_1_I DATA FIRST_RESID 8 DATA SEQUENCE KIVLQPRSIV VPGELLAEGE FQIPWSPYIL KINSKYYSTV VGLFDVKDXX DATA SEQUENCE FEVIPLEGSF YYPKINDIVI GLVEDVEIYG WVVDIKAPYK AYLPASNLLG DATA SEQUENCE RSINVGEXXX XYLDVGDYVI ARIENFDRSI DPVLSVKGKD LGRVSNGIVI DATA SEQUENCE DIMPVKVPRV IGKNKSMYET LTSKSGCSIF VANNGRIWAT XXXXXXXEIL DATA SEQUENCE IEAIRKIENE SHIKGLTDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.670 176.600 0.116 0.000 0.988 8 K CA 0.000 56.327 56.287 0.066 0.000 0.838 8 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 9 I N 1.781 122.492 120.570 0.236 0.000 2.710 9 I HA 0.345 4.514 4.170 -0.000 0.000 0.290 9 I C -1.734 174.496 176.117 0.188 0.000 1.318 9 I CA -0.575 60.829 61.300 0.173 0.000 1.045 9 I CB 2.035 40.088 38.000 0.089 0.000 1.307 9 I HN 0.312 nan 8.210 nan 0.000 0.424 10 V N 7.788 127.792 119.914 0.151 0.000 2.539 10 V HA 0.327 4.447 4.120 -0.000 0.000 0.292 10 V C 0.587 176.701 176.094 0.033 0.000 1.045 10 V CA -0.302 62.041 62.300 0.072 0.000 0.945 10 V CB 1.566 33.474 31.823 0.141 0.000 0.993 10 V HN 0.789 nan 8.190 nan 0.000 0.464 11 L N 2.827 124.033 121.223 -0.028 0.000 2.408 11 L HA 0.260 4.600 4.340 -0.000 0.000 0.215 11 L C 0.504 177.375 176.870 0.003 0.000 1.081 11 L CA 0.911 55.724 54.840 -0.044 0.000 0.840 11 L CB 0.026 42.008 42.059 -0.129 0.000 1.002 11 L HN 0.688 nan 8.230 nan 0.000 0.468 12 Q N -1.884 117.974 119.800 0.096 0.000 2.389 12 Q HA 0.378 4.718 4.340 -0.000 0.000 0.277 12 Q C -2.035 174.118 176.000 0.255 0.000 1.082 12 Q CA -1.525 54.374 55.803 0.161 0.000 0.810 12 Q CB 1.355 30.164 28.738 0.118 0.000 1.374 12 Q HN -0.274 nan 8.270 nan 0.000 0.422 13 P HA -0.082 nan 4.420 nan 0.000 0.199 13 P C -0.787 176.535 177.300 0.035 0.000 1.146 13 P CA 0.875 64.012 63.100 0.062 0.000 0.905 13 P CB 0.302 32.026 31.700 0.039 0.000 0.737 14 R N -1.410 119.123 120.500 0.054 0.000 2.684 14 R HA 0.443 4.783 4.340 -0.000 0.000 0.252 14 R C -0.366 175.987 176.300 0.088 0.000 1.628 14 R CA -0.270 55.864 56.100 0.058 0.000 1.622 14 R CB -0.508 29.776 30.300 -0.026 0.000 1.418 14 R HN 0.048 nan 8.270 nan 0.000 0.697 15 S N 0.863 116.643 115.700 0.133 0.000 2.655 15 S HA 0.495 4.965 4.470 -0.000 0.000 0.265 15 S C 0.653 175.303 174.600 0.084 0.000 1.240 15 S CA -0.930 57.320 58.200 0.084 0.000 0.986 15 S CB 0.798 64.033 63.200 0.059 0.000 0.985 15 S HN 0.297 nan 8.310 nan 0.000 0.562 16 I N 1.473 122.072 120.570 0.049 0.000 2.556 16 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 16 I C 0.111 176.242 176.117 0.024 0.000 1.114 16 I CA -0.109 61.215 61.300 0.039 0.000 1.418 16 I CB 0.551 38.569 38.000 0.030 0.000 1.394 16 I HN 0.471 nan 8.210 nan 0.000 0.552 17 V N 7.844 127.771 119.914 0.022 0.000 2.628 17 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 17 V C -0.385 175.707 176.094 -0.002 0.000 1.045 17 V CA -0.550 61.743 62.300 -0.011 0.000 0.905 17 V CB 2.708 34.510 31.823 -0.036 0.000 0.997 17 V HN 0.518 nan 8.190 nan 0.000 0.436 18 V N 7.606 127.514 119.914 -0.010 0.000 2.994 18 V HA 0.663 4.783 4.120 -0.000 0.000 0.318 18 V C -2.218 173.884 176.094 0.013 0.000 1.085 18 V CA -2.292 60.011 62.300 0.005 0.000 0.998 18 V CB 2.866 34.690 31.823 0.002 0.000 1.063 18 V HN 0.887 nan 8.190 nan 0.000 0.447 19 P HA 0.240 nan 4.420 nan 0.000 0.267 19 P C 0.570 177.878 177.300 0.012 0.000 1.205 19 P CA 1.230 64.347 63.100 0.028 0.000 0.765 19 P CB 0.837 32.554 31.700 0.028 0.000 0.828 20 G N 2.010 110.823 108.800 0.021 0.000 2.217 20 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 20 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 20 G C 0.167 175.126 174.900 0.099 0.000 0.990 20 G CA -0.021 45.074 45.100 -0.008 0.000 0.627 20 G HN 0.634 nan 8.290 nan 0.000 0.522 21 E N 0.646 120.890 120.200 0.073 0.000 2.376 21 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 21 E C 0.626 177.245 176.600 0.032 0.000 1.009 21 E CA -0.584 55.837 56.400 0.035 0.000 0.902 21 E CB 0.290 29.961 29.700 -0.048 0.000 0.972 21 E HN 0.364 nan 8.360 nan 0.000 0.439 22 L N 5.913 127.132 121.223 -0.007 0.000 2.410 22 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 22 L C 0.638 177.269 176.870 -0.399 0.000 1.152 22 L CA -0.047 54.653 54.840 -0.234 0.000 0.855 22 L CB 0.473 42.420 42.059 -0.188 0.000 1.129 22 L HN 0.793 nan 8.230 nan 0.000 0.463 23 L N 4.790 125.683 121.223 -0.550 0.000 2.379 23 L HA 0.458 4.798 4.340 -0.000 0.000 0.190 23 L C 0.505 176.951 176.870 -0.706 0.000 1.111 23 L CA 0.331 54.672 54.840 -0.831 0.000 0.820 23 L CB -0.168 41.350 42.059 -0.902 0.000 1.046 23 L HN 0.689 nan 8.230 nan 0.000 0.485 24 A N -0.290 122.125 122.820 -0.676 0.000 2.609 24 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 24 A C -1.701 175.711 177.584 -0.287 0.000 1.096 24 A CA -0.508 51.198 52.037 -0.552 0.000 0.684 24 A CB 1.518 19.915 19.000 -1.005 0.000 1.282 24 A HN 0.157 nan 8.150 nan 0.000 0.412 25 E N -0.198 119.978 120.200 -0.040 0.000 2.288 25 E HA 0.775 5.125 4.350 -0.000 0.000 0.268 25 E C 0.293 177.160 176.600 0.445 0.000 0.885 25 E CA -0.046 56.445 56.400 0.152 0.000 0.767 25 E CB 1.917 31.656 29.700 0.065 0.000 1.220 25 E HN 2.060 nan 8.360 nan 0.000 0.427 26 G N 1.688 110.764 108.800 0.460 0.000 2.317 26 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.196 26 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.196 26 G C -1.384 173.855 174.900 0.566 0.000 1.255 26 G CA -0.438 44.929 45.100 0.445 0.000 1.243 26 G HN 0.661 nan 8.290 nan 0.000 0.535 27 E N 0.614 121.053 120.200 0.398 0.000 2.063 27 E HA 0.715 5.065 4.350 -0.000 0.000 0.265 27 E C -0.287 176.428 176.600 0.192 0.000 0.919 27 E CA -0.776 55.797 56.400 0.289 0.000 0.756 27 E CB 1.016 30.780 29.700 0.107 0.000 1.120 27 E HN 0.283 nan 8.360 nan 0.000 0.414 28 F N 1.181 121.244 119.950 0.187 0.000 2.432 28 F HA 0.226 4.753 4.527 -0.000 0.000 0.247 28 F C 0.182 175.997 175.800 0.026 0.000 0.972 28 F CA -0.149 57.880 58.000 0.048 0.000 1.083 28 F CB -0.202 38.721 39.000 -0.128 0.000 1.285 28 F HN 0.305 nan 8.300 nan 0.000 0.693 29 Q N 1.974 121.937 119.800 0.271 0.000 2.397 29 Q HA -0.135 4.205 4.340 -0.000 0.000 0.352 29 Q C -1.420 174.609 176.000 0.049 0.000 1.363 29 Q CA 0.297 56.190 55.803 0.151 0.000 0.937 29 Q CB -1.086 27.735 28.738 0.139 0.000 1.084 29 Q HN 0.380 nan 8.270 nan 0.000 0.314 30 I N -1.039 119.515 120.570 -0.027 0.000 7.386 30 I HA -0.161 4.009 4.170 -0.000 0.000 0.126 30 I C -1.631 174.516 176.117 0.050 0.000 1.839 30 I CA 0.065 61.321 61.300 -0.074 0.000 2.038 30 I CB -1.149 36.747 38.000 -0.174 0.000 3.643 30 I HN 0.389 nan 8.210 nan 0.000 0.169 31 P HA 0.173 nan 4.420 nan 0.000 0.277 31 P C -0.420 176.986 177.300 0.177 0.000 1.276 31 P CA -0.265 62.906 63.100 0.119 0.000 0.788 31 P CB 0.498 32.253 31.700 0.093 0.000 1.114 32 W N 0.795 122.121 121.300 0.043 0.000 2.322 32 W HA 0.466 5.125 4.660 -0.000 0.000 0.307 32 W C -0.293 176.247 176.519 0.034 0.000 1.220 32 W CA 0.245 57.616 57.345 0.045 0.000 1.210 32 W CB 0.679 30.156 29.460 0.029 0.000 1.223 32 W HN 0.152 nan 8.180 nan 0.000 0.511 33 S N 6.715 121.963 115.700 -0.754 0.000 2.532 33 S HA 0.467 4.936 4.470 -0.000 0.000 0.301 33 S C -1.413 172.325 174.600 -1.438 0.000 1.083 33 S CA -1.707 55.956 58.200 -0.895 0.000 1.025 33 S CB 1.817 64.847 63.200 -0.284 0.000 1.056 33 S HN 0.506 nan 8.310 nan 0.000 0.494 34 P HA 0.040 nan 4.420 nan 0.000 0.233 34 P C 0.078 176.965 177.300 -0.687 0.000 1.167 34 P CA 0.748 63.217 63.100 -1.052 0.000 0.770 34 P CB -0.097 30.985 31.700 -1.030 0.000 0.837 35 Y N -0.702 119.451 120.300 -0.244 0.000 2.457 35 Y HA 0.301 4.851 4.550 -0.000 0.000 0.263 35 Y C 1.063 176.944 175.900 -0.032 0.000 1.164 35 Y CA -0.334 57.709 58.100 -0.095 0.000 1.274 35 Y CB -0.115 38.306 38.460 -0.064 0.000 1.097 35 Y HN -0.181 nan 8.280 nan 0.000 0.523 36 I N 0.477 121.063 120.570 0.027 0.000 2.498 36 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 36 I C -1.216 174.950 176.117 0.081 0.000 1.032 36 I CA -0.768 60.603 61.300 0.118 0.000 1.073 36 I CB 2.254 40.387 38.000 0.222 0.000 1.251 36 I HN -0.155 nan 8.210 nan 0.000 0.426 37 L N 7.307 128.616 121.223 0.142 0.000 2.341 37 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 37 L C -0.779 176.170 176.870 0.132 0.000 1.005 37 L CA -0.280 54.640 54.840 0.132 0.000 0.818 37 L CB 1.075 43.202 42.059 0.113 0.000 1.259 37 L HN 0.520 nan 8.230 nan 0.000 0.418 38 K N 5.984 126.394 120.400 0.016 0.000 2.502 38 K HA 0.461 4.780 4.320 -0.000 0.000 0.254 38 K C -1.841 174.704 176.600 -0.091 0.000 0.947 38 K CA -0.455 55.706 56.287 -0.209 0.000 0.834 38 K CB 1.190 33.263 32.500 -0.711 0.000 1.112 38 K HN 0.588 nan 8.250 nan 0.000 0.427 39 I N 3.475 124.035 120.570 -0.016 0.000 2.355 39 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 39 I C 1.165 177.275 176.117 -0.012 0.000 0.999 39 I CA 0.610 61.916 61.300 0.010 0.000 1.163 39 I CB 0.936 38.967 38.000 0.052 0.000 1.316 39 I HN 1.041 nan 8.210 nan 0.000 0.454 40 N N 4.661 123.350 118.700 -0.019 0.000 2.639 40 N HA -0.369 4.371 4.740 -0.000 0.000 0.188 40 N C 1.425 176.922 175.510 -0.020 0.000 0.541 40 N CA 2.184 55.232 53.050 -0.003 0.000 1.646 40 N CB -1.603 nan 38.487 nan 0.000 1.456 40 N HN 0.899 nan 8.380 nan 0.000 0.391 41 S N -0.721 114.978 115.700 -0.002 0.000 2.527 41 S HA 0.438 4.907 4.470 -0.000 0.000 0.227 41 S C 1.190 175.787 174.600 -0.006 0.000 1.059 41 S CA 1.483 59.712 58.200 0.049 0.000 0.919 41 S CB 0.366 63.626 63.200 0.100 0.000 0.805 41 S HN 1.106 nan 8.310 nan 0.000 0.500 42 K N 1.370 121.718 120.400 -0.085 0.000 2.270 42 K HA 0.516 4.836 4.320 -0.000 0.000 0.276 42 K C -1.480 174.863 176.600 -0.428 0.000 1.023 42 K CA -0.353 55.805 56.287 -0.215 0.000 0.955 42 K CB 0.422 32.791 32.500 -0.217 0.000 0.975 42 K HN 0.450 nan 8.250 nan 0.000 0.471 43 Y N 0.816 120.823 120.300 -0.489 0.000 2.335 43 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 43 Y C -0.384 175.160 175.900 -0.595 0.000 0.977 43 Y CA -0.850 57.034 58.100 -0.360 0.000 1.114 43 Y CB 1.261 39.585 38.460 -0.228 0.000 1.182 43 Y HN 0.559 nan 8.280 nan 0.000 0.463 44 Y N 0.185 120.507 120.300 0.037 0.000 2.499 44 Y HA 0.446 4.995 4.550 -0.000 0.000 0.347 44 Y C 0.191 176.093 175.900 0.004 0.000 0.987 44 Y CA -1.149 56.936 58.100 -0.026 0.000 1.044 44 Y CB 2.143 40.583 38.460 -0.033 0.000 1.245 44 Y HN 0.471 nan 8.280 nan 0.000 0.461 45 S N 0.210 115.982 115.700 0.119 0.000 2.565 45 S HA 0.212 4.681 4.470 -0.000 0.000 0.274 45 S C 0.780 175.443 174.600 0.105 0.000 1.309 45 S CA 0.073 58.331 58.200 0.096 0.000 1.043 45 S CB 0.396 63.613 63.200 0.029 0.000 0.939 45 S HN 0.845 nan 8.310 nan 0.000 0.504 46 T N 0.805 115.425 114.554 0.110 0.000 3.044 46 T HA 0.381 4.731 4.350 -0.000 0.000 0.260 46 T C 0.213 174.972 174.700 0.099 0.000 1.019 46 T CA 0.225 62.377 62.100 0.087 0.000 0.921 46 T CB -0.567 68.343 68.868 0.070 0.000 1.053 46 T HN 0.834 nan 8.240 nan 0.000 0.533 47 V N -2.274 117.707 119.914 0.111 0.000 3.114 47 V HA 0.734 4.854 4.120 -0.000 0.000 0.308 47 V C -0.360 175.769 176.094 0.058 0.000 1.168 47 V CA -1.452 60.911 62.300 0.106 0.000 1.015 47 V CB 1.847 33.772 31.823 0.170 0.000 1.050 47 V HN -0.068 nan 8.190 nan 0.000 0.433 48 V N 3.090 123.029 119.914 0.042 0.000 2.400 48 V HA 0.609 4.728 4.120 -0.000 0.000 0.263 48 V C 1.071 177.164 176.094 -0.002 0.000 1.026 48 V CA 1.561 63.874 62.300 0.021 0.000 1.077 48 V CB -0.750 31.086 31.823 0.022 0.000 1.054 48 V HN 1.371 nan 8.190 nan 0.000 0.477 49 G N 3.933 112.731 108.800 -0.003 0.000 2.947 49 G HA2 0.673 4.633 3.960 -0.000 0.000 0.293 49 G HA3 0.673 4.633 3.960 -0.000 0.000 0.293 49 G C -1.761 173.143 174.900 0.007 0.000 1.243 49 G CA -0.775 44.308 45.100 -0.029 0.000 0.802 49 G HN 0.492 nan 8.290 nan 0.000 0.560 50 L N 0.304 121.534 121.223 0.011 0.000 2.372 50 L HA 0.700 5.039 4.340 -0.000 0.000 0.274 50 L C -1.199 175.745 176.870 0.123 0.000 0.988 50 L CA -0.828 54.044 54.840 0.052 0.000 0.833 50 L CB 1.408 43.473 42.059 0.011 0.000 1.236 50 L HN 0.414 nan 8.230 nan 0.000 0.410 51 F N 4.403 124.338 119.950 -0.026 0.000 2.471 51 F HA 0.483 5.010 4.527 -0.000 0.000 0.353 51 F C 0.255 176.052 175.800 -0.005 0.000 1.113 51 F CA 0.403 58.391 58.000 -0.019 0.000 1.262 51 F CB 0.565 39.541 39.000 -0.040 0.000 1.146 51 F HN 0.676 nan 8.300 nan 0.000 0.578 52 D N 2.482 122.557 120.400 -0.542 0.000 2.692 52 D HA 0.532 5.172 4.640 -0.000 0.000 0.290 52 D C -1.663 174.335 176.300 -0.503 0.000 1.281 52 D CA -0.185 53.558 54.000 -0.429 0.000 0.804 52 D CB 1.930 42.625 40.800 -0.175 0.000 1.331 52 D HN 0.505 nan 8.370 nan 0.000 0.432 53 V N -0.599 119.147 119.914 -0.279 0.000 3.065 53 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 53 V C -0.175 175.862 176.094 -0.095 0.000 1.412 53 V CA 0.824 63.030 62.300 -0.158 0.000 1.039 53 V CB 1.287 33.043 31.823 -0.112 0.000 1.077 53 V HN 0.995 nan 8.190 nan 0.000 0.473 54 K N 0.384 120.747 120.400 -0.061 0.000 2.387 54 K HA 0.347 4.666 4.320 -0.000 0.000 0.166 54 K C -0.144 176.437 176.600 -0.032 0.000 2.438 54 K CA 1.040 57.300 56.287 -0.045 0.000 1.319 54 K CB -1.161 nan 32.500 nan 0.000 2.710 54 K HN 1.094 nan 8.250 nan 0.000 0.450 59 E N 0.137 120.407 120.200 0.117 0.000 2.423 59 E HA 0.744 5.094 4.350 -0.000 0.000 0.280 59 E C -2.328 174.383 176.600 0.186 0.000 1.030 59 E CA -1.324 55.160 56.400 0.141 0.000 0.812 59 E CB 2.659 32.371 29.700 0.021 0.000 1.313 59 E HN 0.607 nan 8.360 nan 0.000 0.456 60 V N 2.146 122.166 119.914 0.177 0.000 2.378 60 V HA 0.371 4.490 4.120 -0.000 0.000 0.288 60 V C -0.375 175.654 176.094 -0.108 0.000 1.016 60 V CA -0.602 61.762 62.300 0.107 0.000 0.840 60 V CB 1.012 32.927 31.823 0.154 0.000 0.994 60 V HN 0.589 nan 8.190 nan 0.000 0.431 61 I N 8.187 128.675 120.570 -0.136 0.000 2.312 61 I HA 0.301 4.470 4.170 -0.000 0.000 0.291 61 I C -1.961 173.972 176.117 -0.307 0.000 1.031 61 I CA -1.825 59.325 61.300 -0.249 0.000 1.293 61 I CB 1.514 39.432 38.000 -0.137 0.000 1.403 61 I HN 0.408 nan 8.210 nan 0.000 0.484 62 P HA 0.032 nan 4.420 nan 0.000 0.267 62 P C 0.272 177.447 177.300 -0.208 0.000 1.205 62 P CA 0.113 62.974 63.100 -0.398 0.000 0.765 62 P CB 1.108 32.490 31.700 -0.530 0.000 0.828 63 L N 0.883 122.031 121.223 -0.125 0.000 2.585 63 L HA 0.223 4.563 4.340 -0.000 0.000 0.226 63 L C 1.060 177.885 176.870 -0.076 0.000 1.113 63 L CA 0.656 55.444 54.840 -0.088 0.000 0.876 63 L CB 0.001 42.031 42.059 -0.049 0.000 1.072 63 L HN 0.396 nan 8.230 nan 0.000 0.468 64 E N -0.462 119.700 120.200 -0.064 0.000 2.367 64 E HA 0.659 5.009 4.350 -0.000 0.000 0.273 64 E C -0.733 175.846 176.600 -0.036 0.000 0.903 64 E CA -0.344 56.037 56.400 -0.032 0.000 0.764 64 E CB 2.302 32.006 29.700 0.007 0.000 1.252 64 E HN -0.002 nan 8.360 nan 0.000 0.446 65 G N 1.120 109.903 108.800 -0.028 0.000 2.362 65 G HA2 0.049 4.008 3.960 -0.000 0.000 0.189 65 G HA3 0.049 4.008 3.960 -0.000 0.000 0.189 65 G C -0.116 174.715 174.900 -0.115 0.000 1.374 65 G CA -0.218 44.823 45.100 -0.098 0.000 1.140 65 G HN 0.325 nan 8.290 nan 0.000 0.611 66 S N 0.707 116.430 115.700 0.038 0.000 2.556 66 S HA 0.331 4.801 4.470 -0.000 0.000 0.216 66 S C 0.634 175.329 174.600 0.158 0.000 0.970 66 S CA 0.103 58.352 58.200 0.082 0.000 0.912 66 S CB -0.249 63.020 63.200 0.115 0.000 0.790 66 S HN 0.797 nan 8.310 nan 0.000 0.504 67 F N 0.043 120.058 119.950 0.108 0.000 2.483 67 F HA 0.741 5.268 4.527 -0.000 0.000 0.329 67 F C -0.644 175.280 175.800 0.206 0.000 1.064 67 F CA -1.905 56.180 58.000 0.140 0.000 0.986 67 F CB 0.508 39.577 39.000 0.115 0.000 1.218 67 F HN 0.016 nan 8.300 nan 0.000 0.484 68 Y N 2.474 122.898 120.300 0.206 0.000 2.341 68 Y HA 0.433 4.983 4.550 -0.001 0.000 0.337 68 Y C -1.817 174.250 175.900 0.280 0.000 1.014 68 Y CA -1.755 56.415 58.100 0.118 0.000 1.111 68 Y CB 0.918 39.416 38.460 0.064 0.000 1.194 68 Y HN 0.701 nan 8.280 nan 0.000 0.462 69 Y N 8.907 128.856 120.300 -0.585 0.000 2.385 69 Y HA 0.499 5.049 4.550 -0.001 0.000 0.341 69 Y C -2.397 172.943 175.900 -0.933 0.000 0.965 69 Y CA -3.149 54.675 58.100 -0.460 0.000 1.180 69 Y CB 0.867 39.310 38.460 -0.028 0.000 1.139 69 Y HN 0.577 nan 8.280 nan 0.000 0.502 70 P HA 0.035 nan 4.420 nan 0.000 0.264 70 P C -1.030 175.853 177.300 -0.694 0.000 1.193 70 P CA 0.011 62.428 63.100 -1.138 0.000 0.763 70 P CB 0.699 31.386 31.700 -1.689 0.000 0.810 71 K N 4.316 124.584 120.400 -0.220 0.000 2.324 71 K HA 0.434 4.753 4.320 -0.000 0.000 0.253 71 K C -0.115 176.530 176.600 0.076 0.000 0.932 71 K CA -0.900 55.405 56.287 0.031 0.000 0.799 71 K CB 0.641 33.198 32.500 0.096 0.000 1.154 71 K HN 0.391 nan 8.250 nan 0.000 0.425 72 I N 4.225 124.879 120.570 0.139 0.000 2.775 72 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 72 I C 1.171 177.343 176.117 0.092 0.000 1.203 72 I CA 0.729 62.101 61.300 0.120 0.000 1.433 72 I CB 0.209 38.283 38.000 0.123 0.000 1.354 72 I HN 0.920 nan 8.210 nan 0.000 0.579 73 N N 2.220 120.967 118.700 0.077 0.000 2.968 73 N HA -0.145 4.595 4.740 -0.000 0.000 0.199 73 N C -0.193 175.359 175.510 0.070 0.000 0.935 73 N CA 0.540 53.630 53.050 0.066 0.000 1.036 73 N CB -0.645 37.880 38.487 0.062 0.000 1.008 73 N HN 0.617 nan 8.380 nan 0.000 0.568 74 D N 1.523 121.974 120.400 0.085 0.000 2.362 74 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 74 D C 0.804 177.147 176.300 0.072 0.000 1.132 74 D CA 0.073 54.130 54.000 0.095 0.000 0.907 74 D CB 0.577 41.473 40.800 0.160 0.000 1.195 74 D HN 0.214 nan 8.370 nan 0.000 0.429 75 I N 0.155 120.768 120.570 0.072 0.000 2.355 75 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 75 I C -0.307 175.847 176.117 0.061 0.000 0.999 75 I CA -0.962 60.394 61.300 0.094 0.000 1.163 75 I CB 0.506 38.622 38.000 0.193 0.000 1.316 75 I HN 0.019 nan 8.210 nan 0.000 0.454 76 V N 5.076 124.998 119.914 0.014 0.000 2.864 76 V HA 0.695 4.814 4.120 -0.000 0.000 0.314 76 V C -0.031 176.068 176.094 0.008 0.000 1.073 76 V CA -0.925 61.334 62.300 -0.069 0.000 0.956 76 V CB 2.217 33.924 31.823 -0.193 0.000 1.023 76 V HN 0.747 nan 8.190 nan 0.000 0.435 77 I N 1.071 121.644 120.570 0.005 0.000 2.328 77 I HA 0.907 5.077 4.170 -0.000 0.000 0.287 77 I C 0.311 176.474 176.117 0.077 0.000 1.012 77 I CA -0.273 61.047 61.300 0.034 0.000 1.195 77 I CB 0.882 38.900 38.000 0.030 0.000 1.350 77 I HN 0.838 nan 8.210 nan 0.000 0.464 78 G N 5.708 114.568 108.800 0.099 0.000 2.509 78 G HA2 0.680 4.640 3.960 -0.000 0.000 0.328 78 G HA3 0.680 4.640 3.960 -0.000 0.000 0.328 78 G C -1.539 173.443 174.900 0.137 0.000 1.194 78 G CA -0.828 44.341 45.100 0.115 0.000 0.967 78 G HN 0.601 nan 8.290 nan 0.000 0.488 79 L N 0.905 122.138 121.223 0.016 0.000 2.349 79 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 79 L C -0.227 176.566 176.870 -0.128 0.000 0.996 79 L CA -0.620 54.099 54.840 -0.201 0.000 0.825 79 L CB 2.051 43.909 42.059 -0.335 0.000 1.243 79 L HN 0.279 nan 8.230 nan 0.000 0.412 80 V N 5.856 125.673 119.914 -0.162 0.000 2.446 80 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 80 V C 0.993 177.051 176.094 -0.060 0.000 1.030 80 V CA 0.253 62.497 62.300 -0.093 0.000 1.033 80 V CB 0.456 32.172 31.823 -0.178 0.000 0.993 80 V HN 0.899 nan 8.190 nan 0.000 0.477 81 E N 2.475 122.681 120.200 0.010 0.000 2.099 81 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 81 E C 0.087 176.716 176.600 0.048 0.000 0.962 81 E CA 0.488 56.898 56.400 0.018 0.000 0.826 81 E CB 0.464 30.184 29.700 0.035 0.000 0.788 81 E HN 0.806 nan 8.360 nan 0.000 0.461 82 D N -0.440 120.018 120.400 0.097 0.000 2.732 82 D HA 0.194 4.834 4.640 -0.000 0.000 0.229 82 D C -1.533 174.892 176.300 0.209 0.000 1.152 82 D CA -0.767 53.305 54.000 0.119 0.000 0.854 82 D CB 2.283 43.137 40.800 0.089 0.000 1.590 82 D HN -0.088 nan 8.370 nan 0.000 0.468 83 V N 0.752 120.796 119.914 0.217 0.000 2.370 83 V HA 0.730 4.850 4.120 -0.000 0.000 0.283 83 V C -0.434 175.719 176.094 0.098 0.000 1.023 83 V CA -0.316 62.142 62.300 0.265 0.000 0.857 83 V CB 1.194 33.264 31.823 0.412 0.000 0.985 83 V HN 0.506 nan 8.190 nan 0.000 0.443 84 E N 3.701 123.908 120.200 0.012 0.000 2.561 84 E HA 0.433 4.783 4.350 -0.000 0.000 0.254 84 E C 0.612 177.153 176.600 -0.099 0.000 1.213 84 E CA -0.217 56.173 56.400 -0.017 0.000 0.995 84 E CB 1.174 30.883 29.700 0.015 0.000 1.233 84 E HN 0.725 nan 8.360 nan 0.000 0.556 85 I N -0.436 120.064 120.570 -0.115 0.000 2.500 85 I HA -0.133 4.037 4.170 -0.000 0.000 0.252 85 I C 0.539 176.407 176.117 -0.415 0.000 1.142 85 I CA 1.512 62.645 61.300 -0.278 0.000 1.451 85 I CB 0.131 37.928 38.000 -0.339 0.000 1.093 85 I HN 0.484 nan 8.210 nan 0.000 0.430 86 Y N -0.122 120.134 120.300 -0.073 0.000 2.467 86 Y HA 0.542 5.092 4.550 -0.001 0.000 0.250 86 Y C 1.125 176.985 175.900 -0.068 0.000 1.155 86 Y CA 0.164 58.235 58.100 -0.049 0.000 1.249 86 Y CB 0.374 38.849 38.460 0.025 0.000 1.146 86 Y HN 0.149 nan 8.280 nan 0.000 0.524 87 G N -1.809 106.974 108.800 -0.029 0.000 2.450 87 G HA2 0.228 4.187 3.960 -0.000 0.000 0.273 87 G HA3 0.228 4.187 3.960 -0.000 0.000 0.273 87 G C -2.075 172.647 174.900 -0.297 0.000 1.221 87 G CA -0.861 44.116 45.100 -0.204 0.000 0.900 87 G HN -0.069 nan 8.290 nan 0.000 0.483 88 W N 0.326 121.793 121.300 0.277 0.000 2.839 88 W HA 0.588 5.248 4.660 -0.000 0.000 0.334 88 W C -0.748 175.939 176.519 0.280 0.000 1.064 88 W CA -0.805 56.655 57.345 0.192 0.000 1.236 88 W CB 1.971 31.460 29.460 0.048 0.000 1.405 88 W HN 0.312 nan 8.180 nan 0.000 0.478 89 V N 4.101 124.259 119.914 0.407 0.000 2.432 89 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 89 V C 0.013 176.230 176.094 0.205 0.000 1.046 89 V CA -0.416 62.055 62.300 0.285 0.000 0.945 89 V CB 1.066 32.990 31.823 0.168 0.000 0.992 89 V HN 0.244 nan 8.190 nan 0.000 0.471 90 V N 4.228 124.253 119.914 0.185 0.000 2.495 90 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 90 V C -0.334 175.821 176.094 0.101 0.000 1.031 90 V CA -0.829 61.539 62.300 0.112 0.000 0.871 90 V CB 2.106 33.986 31.823 0.096 0.000 0.988 90 V HN 0.941 nan 8.190 nan 0.000 0.432 91 D N 4.064 124.505 120.400 0.069 0.000 2.277 91 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 91 D C 0.393 176.745 176.300 0.086 0.000 1.134 91 D CA -0.240 53.807 54.000 0.078 0.000 0.863 91 D CB 0.953 41.786 40.800 0.056 0.000 1.143 91 D HN 0.584 nan 8.370 nan 0.000 0.458 92 I N -0.343 120.290 120.570 0.105 0.000 3.491 92 I HA 0.352 4.522 4.170 -0.000 0.000 0.332 92 I C 0.220 176.413 176.117 0.126 0.000 1.565 92 I CA -0.826 60.525 61.300 0.086 0.000 1.050 92 I CB -0.015 38.027 38.000 0.070 0.000 1.348 92 I HN 0.372 nan 8.210 nan 0.000 0.506 93 K N 0.433 120.919 120.400 0.144 0.000 3.274 93 K HA -0.186 4.134 4.320 -0.000 0.000 0.300 93 K C 0.398 177.167 176.600 0.282 0.000 1.230 93 K CA 0.804 57.202 56.287 0.186 0.000 0.884 93 K CB -1.365 31.228 32.500 0.154 0.000 1.242 93 K HN 0.734 nan 8.250 nan 0.000 0.467 94 A N 0.073 123.053 122.820 0.266 0.000 2.281 94 A HA 0.567 4.887 4.320 -0.000 0.000 0.329 94 A C -1.773 175.902 177.584 0.152 0.000 1.122 94 A CA -1.281 50.922 52.037 0.277 0.000 0.850 94 A CB 0.496 19.650 19.000 0.257 0.000 1.207 94 A HN -0.094 nan 8.150 nan 0.000 0.495 95 P HA -0.016 nan 4.420 nan 0.000 0.228 95 P C -0.826 176.207 177.300 -0.444 0.000 1.151 95 P CA 1.334 64.277 63.100 -0.261 0.000 0.770 95 P CB -0.116 31.322 31.700 -0.436 0.000 0.786 96 Y N -1.122 119.246 120.300 0.113 0.000 2.446 96 Y HA 0.406 4.955 4.550 -0.001 0.000 0.345 96 Y C 0.727 176.690 175.900 0.104 0.000 0.984 96 Y CA -1.304 56.865 58.100 0.115 0.000 1.058 96 Y CB 1.553 40.113 38.460 0.167 0.000 1.220 96 Y HN -0.435 nan 8.280 nan 0.000 0.455 97 K N 1.776 122.323 120.400 0.245 0.000 2.249 97 K HA 0.672 4.991 4.320 -0.000 0.000 0.280 97 K C -0.235 176.488 176.600 0.205 0.000 1.033 97 K CA -0.528 55.870 56.287 0.185 0.000 0.946 97 K CB 1.057 33.639 32.500 0.138 0.000 1.005 97 K HN 0.770 nan 8.250 nan 0.000 0.469 98 A N 2.326 125.258 122.820 0.186 0.000 2.271 98 A HA 0.307 4.627 4.320 -0.000 0.000 0.288 98 A C -1.367 176.378 177.584 0.269 0.000 1.094 98 A CA -0.217 51.939 52.037 0.197 0.000 0.828 98 A CB 0.321 19.407 19.000 0.144 0.000 1.091 98 A HN 0.685 nan 8.150 nan 0.000 0.493 99 Y N 1.136 121.500 120.300 0.107 0.000 2.329 99 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 99 Y C -1.342 174.630 175.900 0.120 0.000 0.992 99 Y CA -1.550 56.617 58.100 0.112 0.000 1.151 99 Y CB 1.562 40.077 38.460 0.092 0.000 1.150 99 Y HN 0.576 nan 8.280 nan 0.000 0.450 100 L N 9.897 131.057 121.223 -0.106 0.000 2.262 100 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 100 L C -2.722 173.915 176.870 -0.388 0.000 1.035 100 L CA -2.278 52.470 54.840 -0.154 0.000 0.820 100 L CB 0.850 42.965 42.059 0.094 0.000 1.204 100 L HN 0.428 nan 8.230 nan 0.000 0.424 101 P HA 0.134 nan 4.420 nan 0.000 0.271 101 P C 0.123 177.343 177.300 -0.134 0.000 1.216 101 P CA -0.038 62.800 63.100 -0.437 0.000 0.771 101 P CB 1.057 32.595 31.700 -0.270 0.000 0.864 102 A N 3.037 125.750 122.820 -0.180 0.000 1.978 102 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 102 A C 2.381 179.970 177.584 0.008 0.000 1.170 102 A CA 2.286 54.222 52.037 -0.169 0.000 0.636 102 A CB -1.507 17.287 19.000 -0.344 0.000 0.810 102 A HN 0.554 nan 8.150 nan 0.000 0.448 103 S N 0.323 116.019 115.700 -0.006 0.000 2.356 103 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 103 S C 2.104 176.722 174.600 0.029 0.000 1.032 103 S CA 1.630 59.840 58.200 0.017 0.000 1.005 103 S CB -0.625 62.581 63.200 0.009 0.000 0.867 103 S HN 0.692 nan 8.310 nan 0.000 0.449 104 N N 1.076 119.787 118.700 0.018 0.000 2.149 104 N HA -0.097 4.642 4.740 -0.000 0.000 0.188 104 N C 1.908 177.447 175.510 0.049 0.000 1.019 104 N CA 1.345 54.408 53.050 0.021 0.000 0.857 104 N CB -0.492 37.994 38.487 -0.001 0.000 0.997 104 N HN 0.468 nan 8.380 nan 0.000 0.426 105 L N 0.495 121.782 121.223 0.106 0.000 2.156 105 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 105 L C 1.456 178.385 176.870 0.099 0.000 1.095 105 L CA 0.888 55.805 54.840 0.128 0.000 0.770 105 L CB -0.399 41.838 42.059 0.295 0.000 0.914 105 L HN 0.112 nan 8.230 nan 0.000 0.439 106 L N -0.901 120.383 121.223 0.101 0.000 2.543 106 L HA 0.306 4.646 4.340 -0.000 0.000 0.181 106 L C 1.586 178.483 176.870 0.045 0.000 1.437 106 L CA 1.234 56.120 54.840 0.077 0.000 3.059 106 L CB -0.537 41.570 42.059 0.081 0.000 2.916 106 L HN 0.120 nan 8.230 nan 0.000 1.037 107 G N -1.993 106.830 108.800 0.038 0.000 4.399 107 G HA2 0.278 4.237 3.960 -0.000 0.000 0.268 107 G HA3 0.278 4.237 3.960 -0.000 0.000 0.268 107 G C -0.331 174.583 174.900 0.023 0.000 1.038 107 G CA -0.156 44.959 45.100 0.026 0.000 0.811 107 G HN 0.250 nan 8.290 nan 0.000 0.408 108 R N -0.958 119.558 120.500 0.026 0.000 2.789 108 R HA -0.010 4.330 4.340 -0.000 0.000 0.278 108 R C -0.558 175.756 176.300 0.024 0.000 1.060 108 R CA 0.520 56.633 56.100 0.022 0.000 0.678 108 R CB -2.111 28.198 30.300 0.016 0.000 1.538 108 R HN 0.484 nan 8.270 nan 0.000 0.378 109 S N -0.235 115.482 115.700 0.028 0.000 2.735 109 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 109 S C -1.834 172.780 174.600 0.024 0.000 0.957 109 S CA -0.697 57.522 58.200 0.031 0.000 0.933 109 S CB 0.686 63.903 63.200 0.027 0.000 1.182 109 S HN 0.453 nan 8.310 nan 0.000 0.459 110 I N 1.633 122.216 120.570 0.022 0.000 2.411 110 I HA 0.584 4.754 4.170 -0.000 0.000 0.284 110 I C -0.339 175.768 176.117 -0.017 0.000 1.012 110 I CA -0.622 60.673 61.300 -0.008 0.000 1.119 110 I CB 1.493 39.465 38.000 -0.046 0.000 1.261 110 I HN 0.356 nan 8.210 nan 0.000 0.448 111 N N 5.890 124.580 118.700 -0.017 0.000 2.406 111 N HA 0.085 4.825 4.740 -0.000 0.000 0.269 111 N C -0.051 175.430 175.510 -0.048 0.000 1.210 111 N CA -0.225 52.810 53.050 -0.024 0.000 0.966 111 N CB 1.142 39.620 38.487 -0.015 0.000 1.293 111 N HN 0.565 nan 8.380 nan 0.000 0.491 112 V N 1.726 121.601 119.914 -0.065 0.000 2.691 112 V HA -0.017 4.102 4.120 -0.000 0.000 0.262 112 V C 1.304 177.340 176.094 -0.096 0.000 0.954 112 V CA 0.292 62.530 62.300 -0.103 0.000 1.171 112 V CB -1.270 30.486 31.823 -0.112 0.000 0.957 112 V HN 0.670 nan 8.190 nan 0.000 0.466 113 G N 3.660 112.397 108.800 -0.106 0.000 2.612 113 G HA2 0.633 4.593 3.960 -0.000 0.000 0.298 113 G HA3 0.633 4.593 3.960 -0.000 0.000 0.298 113 G C -0.398 174.412 174.900 -0.151 0.000 1.336 113 G CA -0.634 44.397 45.100 -0.114 0.000 0.953 113 G HN 0.733 nan 8.290 nan 0.000 0.482 120 L N 3.089 123.865 121.223 -0.746 0.000 2.334 120 L HA 0.902 5.242 4.340 -0.000 0.000 0.270 120 L C -0.437 175.871 176.870 -0.938 0.000 1.018 120 L CA -0.645 53.727 54.840 -0.780 0.000 0.811 120 L CB 1.310 42.942 42.059 -0.712 0.000 1.271 120 L HN 0.538 nan 8.230 nan 0.000 0.443 121 D N -0.785 119.266 120.400 -0.582 0.000 2.654 121 D HA 0.436 5.075 4.640 -0.000 0.000 0.255 121 D C -0.944 175.232 176.300 -0.206 0.000 1.101 121 D CA -0.625 53.154 54.000 -0.368 0.000 1.116 121 D CB 2.203 42.882 40.800 -0.201 0.000 1.348 121 D HN 0.348 nan 8.370 nan 0.000 0.609 122 V N 1.243 121.104 119.914 -0.088 0.000 2.442 122 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 122 V C 1.390 177.424 176.094 -0.100 0.000 0.989 122 V CA 1.544 63.806 62.300 -0.062 0.000 1.123 122 V CB -0.183 31.636 31.823 -0.008 0.000 1.008 122 V HN 0.873 nan 8.190 nan 0.000 0.469 123 G N 3.595 112.302 108.800 -0.155 0.000 2.183 123 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.168 123 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.168 123 G C -0.218 174.520 174.900 -0.270 0.000 1.008 123 G CA -0.385 44.592 45.100 -0.204 0.000 0.677 123 G HN 0.599 nan 8.290 nan 0.000 0.498 124 D N 0.470 120.715 120.400 -0.258 0.000 2.277 124 D HA 0.422 5.061 4.640 -0.000 0.000 0.249 124 D C 0.107 176.254 176.300 -0.253 0.000 1.134 124 D CA 0.049 53.907 54.000 -0.237 0.000 0.863 124 D CB 0.650 41.295 40.800 -0.257 0.000 1.143 124 D HN 0.279 nan 8.370 nan 0.000 0.458 125 Y N 0.808 121.032 120.300 -0.127 0.000 2.346 125 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 125 Y C 0.534 176.320 175.900 -0.190 0.000 1.178 125 Y CA -0.161 57.862 58.100 -0.129 0.000 1.331 125 Y CB 1.033 39.434 38.460 -0.097 0.000 1.253 125 Y HN 0.022 nan 8.280 nan 0.000 0.529 126 V N 5.441 125.370 119.914 0.025 0.000 2.686 126 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 126 V C -0.424 175.619 176.094 -0.085 0.000 1.065 126 V CA -1.066 61.176 62.300 -0.096 0.000 0.894 126 V CB 1.834 33.579 31.823 -0.130 0.000 1.004 126 V HN 0.527 nan 8.190 nan 0.000 0.424 127 I N 3.864 124.339 120.570 -0.158 0.000 2.342 127 I HA 0.800 4.970 4.170 -0.000 0.000 0.291 127 I C 0.415 176.467 176.117 -0.108 0.000 1.010 127 I CA 0.047 61.264 61.300 -0.139 0.000 1.308 127 I CB 1.299 39.147 38.000 -0.255 0.000 1.400 127 I HN 0.772 nan 8.210 nan 0.000 0.488 128 A N 6.246 129.033 122.820 -0.054 0.000 2.609 128 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 128 A C -1.099 176.481 177.584 -0.006 0.000 1.096 128 A CA -0.813 51.202 52.037 -0.036 0.000 0.684 128 A CB 1.887 20.871 19.000 -0.027 0.000 1.282 128 A HN 0.735 nan 8.150 nan 0.000 0.412 129 R N 0.755 121.256 120.500 0.001 0.000 2.460 129 R HA 0.613 4.953 4.340 -0.000 0.000 0.303 129 R C -1.362 174.956 176.300 0.030 0.000 0.968 129 R CA -0.684 55.429 56.100 0.022 0.000 0.889 129 R CB 0.649 30.962 30.300 0.021 0.000 1.123 129 R HN 0.580 nan 8.270 nan 0.000 0.455 130 I N 4.265 124.861 120.570 0.043 0.000 2.576 130 I HA -0.056 4.114 4.170 -0.000 0.000 0.288 130 I C 1.284 177.437 176.117 0.060 0.000 1.126 130 I CA 0.440 61.772 61.300 0.052 0.000 1.362 130 I CB 0.964 38.991 38.000 0.044 0.000 1.419 130 I HN 0.750 nan 8.210 nan 0.000 0.533 131 E N 4.283 124.517 120.200 0.055 0.000 2.122 131 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 131 E C 0.184 176.823 176.600 0.066 0.000 0.977 131 E CA 0.940 57.370 56.400 0.050 0.000 0.820 131 E CB 0.235 29.955 29.700 0.033 0.000 0.770 131 E HN 0.581 nan 8.360 nan 0.000 0.462 132 N N -0.891 117.863 118.700 0.090 0.000 2.287 132 N HA 0.366 5.106 4.740 -0.000 0.000 0.289 132 N C -2.055 173.571 175.510 0.193 0.000 1.066 132 N CA -0.639 52.474 53.050 0.105 0.000 0.841 132 N CB 0.940 39.466 38.487 0.065 0.000 1.599 132 N HN -0.008 nan 8.380 nan 0.000 0.476 133 F N 2.021 121.952 119.950 -0.031 0.000 2.680 133 F HA 0.390 4.916 4.527 -0.001 0.000 0.315 133 F C -1.584 174.168 175.800 -0.080 0.000 1.099 133 F CA -0.502 57.455 58.000 -0.072 0.000 1.033 133 F CB 0.849 39.795 39.000 -0.089 0.000 1.285 133 F HN 0.715 nan 8.300 nan 0.000 0.457 134 D N 1.519 121.314 120.400 -1.008 0.000 3.831 134 D HA 0.342 4.981 4.640 -0.000 0.000 0.327 134 D C -0.108 175.628 176.300 -0.940 0.000 1.505 134 D CA -0.514 52.972 54.000 -0.857 0.000 0.976 134 D CB 0.837 41.417 40.800 -0.366 0.000 1.421 134 D HN 0.136 nan 8.370 nan 0.000 0.624 135 R N -0.968 119.244 120.500 -0.479 0.000 2.210 135 R HA 0.235 4.575 4.340 -0.000 0.000 0.203 135 R C 1.850 177.994 176.300 -0.260 0.000 1.010 135 R CA 1.156 57.060 56.100 -0.328 0.000 1.008 135 R CB -0.748 29.442 30.300 -0.183 0.000 0.923 135 R HN 0.596 nan 8.270 nan 0.000 0.469 136 S N -0.333 115.220 115.700 -0.245 0.000 2.539 136 S HA 0.298 4.768 4.470 -0.000 0.000 0.221 136 S C 0.594 175.100 174.600 -0.157 0.000 0.987 136 S CA -0.451 57.654 58.200 -0.158 0.000 0.929 136 S CB -0.403 62.731 63.200 -0.110 0.000 0.832 136 S HN 0.550 nan 8.310 nan 0.000 0.492 137 I N -1.879 118.545 120.570 -0.243 0.000 2.934 137 I HA 0.720 4.889 4.170 -0.000 0.000 0.306 137 I C -1.782 174.225 176.117 -0.183 0.000 1.110 137 I CA -1.002 60.200 61.300 -0.163 0.000 1.019 137 I CB 1.759 39.695 38.000 -0.107 0.000 1.227 137 I HN -0.275 nan 8.210 nan 0.000 0.434 138 D N 4.001 124.392 120.400 -0.014 0.000 2.283 138 D HA 0.439 5.079 4.640 -0.000 0.000 0.248 138 D C -2.501 173.935 176.300 0.228 0.000 1.072 138 D CA -1.303 52.762 54.000 0.108 0.000 0.929 138 D CB 1.049 41.949 40.800 0.167 0.000 1.182 138 D HN 0.383 nan 8.370 nan 0.000 0.433 139 P HA 0.039 nan 4.420 nan 0.000 0.265 139 P C -0.763 176.650 177.300 0.188 0.000 1.193 139 P CA -0.110 63.136 63.100 0.245 0.000 0.765 139 P CB 0.541 32.258 31.700 0.029 0.000 0.823 140 V N 4.890 124.900 119.914 0.160 0.000 2.417 140 V HA 0.330 4.449 4.120 -0.000 0.000 0.291 140 V C 0.369 176.504 176.094 0.069 0.000 1.024 140 V CA -0.575 61.796 62.300 0.118 0.000 0.861 140 V CB 1.206 33.090 31.823 0.102 0.000 0.985 140 V HN 0.380 nan 8.190 nan 0.000 0.436 141 L N 3.121 124.367 121.223 0.038 0.000 2.344 141 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 141 L C 0.249 177.118 176.870 -0.002 0.000 1.035 141 L CA -0.098 54.755 54.840 0.022 0.000 0.807 141 L CB 1.941 44.015 42.059 0.026 0.000 1.237 141 L HN 0.680 nan 8.230 nan 0.000 0.442 142 S N 0.785 116.486 115.700 0.002 0.000 2.557 142 S HA 0.340 4.809 4.470 -0.000 0.000 0.291 142 S C -0.242 174.349 174.600 -0.015 0.000 1.116 142 S CA -0.460 57.737 58.200 -0.005 0.000 0.992 142 S CB 1.947 65.148 63.200 0.001 0.000 1.028 142 S HN 0.378 nan 8.310 nan 0.000 0.484 143 V N 6.975 126.877 119.914 -0.020 0.000 3.177 143 V HA 0.224 4.344 4.120 -0.000 0.000 0.342 143 V C 1.828 177.898 176.094 -0.040 0.000 1.379 143 V CA 0.193 62.469 62.300 -0.040 0.000 1.191 143 V CB -0.326 31.468 31.823 -0.048 0.000 1.167 143 V HN 0.859 nan 8.190 nan 0.000 0.471 144 K N 0.416 120.800 120.400 -0.026 0.000 2.031 144 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 144 K C 1.110 177.692 176.600 -0.030 0.000 1.049 144 K CA 1.443 57.717 56.287 -0.022 0.000 0.939 144 K CB -0.826 31.667 32.500 -0.011 0.000 0.717 144 K HN 0.424 nan 8.250 nan 0.000 0.438 145 G N 1.599 110.379 108.800 -0.034 0.000 2.570 145 G HA2 0.093 4.053 3.960 -0.000 0.000 0.276 145 G HA3 0.093 4.053 3.960 -0.000 0.000 0.276 145 G C -0.818 174.049 174.900 -0.056 0.000 1.346 145 G CA -0.599 44.479 45.100 -0.037 0.000 1.034 145 G HN 0.258 nan 8.290 nan 0.000 0.512 146 K N 0.227 120.594 120.400 -0.055 0.000 2.448 146 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 146 K C -0.012 176.520 176.600 -0.114 0.000 1.009 146 K CA 0.379 56.625 56.287 -0.068 0.000 0.995 146 K CB 0.484 32.954 32.500 -0.051 0.000 0.917 146 K HN 0.507 nan 8.250 nan 0.000 0.481 147 D N 0.129 120.456 120.400 -0.122 0.000 3.006 147 D HA -0.224 4.416 4.640 -0.000 0.000 0.208 147 D C -0.179 175.982 176.300 -0.232 0.000 1.116 147 D CA 1.140 55.032 54.000 -0.179 0.000 0.998 147 D CB -0.921 39.749 40.800 -0.218 0.000 1.124 147 D HN 0.413 nan 8.370 nan 0.000 0.413 148 L N 0.364 121.476 121.223 -0.184 0.000 2.410 148 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 148 L C 1.474 178.245 176.870 -0.165 0.000 1.152 148 L CA 0.842 55.577 54.840 -0.176 0.000 0.855 148 L CB 1.091 43.079 42.059 -0.118 0.000 1.129 148 L HN 0.251 nan 8.230 nan 0.000 0.463 149 G N 3.019 111.703 108.800 -0.193 0.000 2.333 149 G HA2 0.084 4.043 3.960 -0.000 0.000 0.288 149 G HA3 0.084 4.043 3.960 -0.000 0.000 0.288 149 G C -1.590 173.177 174.900 -0.222 0.000 1.286 149 G CA -0.957 44.032 45.100 -0.185 0.000 0.865 149 G HN 0.541 nan 8.290 nan 0.000 0.506 150 R N -0.163 120.208 120.500 -0.215 0.000 2.370 150 R HA 0.560 4.900 4.340 -0.000 0.000 0.309 150 R C 0.175 176.326 176.300 -0.249 0.000 1.059 150 R CA 0.133 56.100 56.100 -0.221 0.000 0.981 150 R CB 0.244 30.420 30.300 -0.206 0.000 0.972 150 R HN 1.061 nan 8.270 nan 0.000 0.437 151 V N 2.927 122.674 119.914 -0.278 0.000 2.488 151 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 151 V C 0.961 176.968 176.094 -0.146 0.000 1.046 151 V CA 1.006 63.080 62.300 -0.377 0.000 0.986 151 V CB 0.995 nan 31.823 nan 0.000 0.989 151 V HN 1.049 nan 8.190 nan 0.000 0.475 152 S N 3.916 119.570 115.700 -0.076 0.000 2.701 152 S HA 0.408 4.877 4.470 -0.000 0.000 0.242 152 S C 0.596 175.257 174.600 0.103 0.000 1.025 152 S CA 0.106 58.314 58.200 0.013 0.000 1.016 152 S CB -0.088 63.106 63.200 -0.011 0.000 0.977 152 S HN 1.113 nan 8.310 nan 0.000 0.546 153 N N -0.958 117.874 118.700 0.220 0.000 3.364 153 N HA 0.548 5.287 4.740 -0.000 0.000 0.294 153 N C 0.540 176.281 175.510 0.385 0.000 1.562 153 N CA 0.134 53.342 53.050 0.264 0.000 0.862 153 N CB 0.173 38.798 38.487 0.230 0.000 1.691 153 N HN 0.802 nan 8.380 nan 0.000 0.572 154 G N 0.045 108.954 108.800 0.181 0.000 2.578 154 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.275 154 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.275 154 G C -0.497 174.447 174.900 0.073 0.000 1.271 154 G CA 1.003 46.117 45.100 0.023 0.000 0.941 154 G HN 1.227 nan 8.290 nan 0.000 0.564 155 I N -3.707 116.858 120.570 -0.008 0.000 2.769 155 I HA 0.690 4.860 4.170 -0.000 0.000 0.298 155 I C -0.084 176.039 176.117 0.010 0.000 1.128 155 I CA -1.411 59.907 61.300 0.029 0.000 1.031 155 I CB 2.149 40.150 38.000 0.002 0.000 1.235 155 I HN 0.486 nan 8.210 nan 0.000 0.423 156 V N 5.653 125.536 119.914 -0.052 0.000 2.334 156 V HA 0.400 4.520 4.120 -0.000 0.000 0.267 156 V C 0.159 176.202 176.094 -0.085 0.000 1.040 156 V CA -0.244 61.953 62.300 -0.171 0.000 0.866 156 V CB 0.716 32.112 31.823 -0.712 0.000 1.019 156 V HN 0.521 nan 8.190 nan 0.000 0.468 157 I N 4.562 125.101 120.570 -0.051 0.000 2.312 157 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 157 I C -0.183 175.919 176.117 -0.025 0.000 1.031 157 I CA -0.348 60.935 61.300 -0.028 0.000 1.293 157 I CB 0.964 38.947 38.000 -0.029 0.000 1.403 157 I HN 0.504 nan 8.210 nan 0.000 0.484 158 D N 7.598 127.995 120.400 -0.004 0.000 2.264 158 D HA 0.572 5.212 4.640 -0.000 0.000 0.250 158 D C -0.176 176.124 176.300 -0.001 0.000 1.113 158 D CA 0.051 54.054 54.000 0.006 0.000 0.871 158 D CB 1.221 42.043 40.800 0.036 0.000 1.167 158 D HN 0.424 nan 8.370 nan 0.000 0.447 159 I N -2.791 117.773 120.570 -0.009 0.000 3.074 159 I HA 0.463 4.632 4.170 -0.000 0.000 0.310 159 I C -0.453 175.658 176.117 -0.011 0.000 1.153 159 I CA -1.412 59.879 61.300 -0.015 0.000 0.993 159 I CB 1.482 39.465 38.000 -0.030 0.000 1.237 159 I HN 0.022 nan 8.210 nan 0.000 0.443 160 M N 2.945 122.535 119.600 -0.017 0.000 2.327 160 M HA 0.112 4.592 4.480 -0.000 0.000 0.353 160 M C -1.692 174.590 176.300 -0.029 0.000 1.539 160 M CA -0.803 54.485 55.300 -0.020 0.000 1.039 160 M CB -0.089 32.488 32.600 -0.037 0.000 1.967 160 M HN 0.411 nan 8.290 nan 0.000 0.459 161 P HA -0.137 nan 4.420 nan 0.000 0.224 161 P C 1.240 178.527 177.300 -0.021 0.000 1.142 161 P CA 0.774 63.877 63.100 0.006 0.000 0.778 161 P CB 0.063 31.807 31.700 0.074 0.000 0.764 162 V N -0.626 119.250 119.914 -0.062 0.000 2.407 162 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 162 V C 1.849 177.899 176.094 -0.074 0.000 1.041 162 V CA 1.740 63.989 62.300 -0.085 0.000 1.040 162 V CB -0.679 31.078 31.823 -0.111 0.000 0.671 162 V HN 0.019 nan 8.190 nan 0.000 0.455 163 K N -0.256 120.104 120.400 -0.066 0.000 2.505 163 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 163 K C 1.536 178.102 176.600 -0.057 0.000 1.025 163 K CA 0.145 56.393 56.287 -0.064 0.000 1.086 163 K CB -0.176 32.285 32.500 -0.066 0.000 0.840 163 K HN 0.266 nan 8.250 nan 0.000 0.514 164 V N 1.634 121.515 119.914 -0.055 0.000 2.231 164 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 164 V C -0.950 175.106 176.094 -0.064 0.000 1.058 164 V CA 2.017 64.278 62.300 -0.065 0.000 1.022 164 V CB -1.014 30.773 31.823 -0.059 0.000 0.640 164 V HN 0.263 nan 8.190 nan 0.000 0.445 165 P HA -0.084 nan 4.420 nan 0.000 0.223 165 P C 1.566 178.842 177.300 -0.040 0.000 1.151 165 P CA 0.959 64.031 63.100 -0.047 0.000 0.787 165 P CB -0.027 31.650 31.700 -0.039 0.000 0.788 166 R N -0.279 120.196 120.500 -0.041 0.000 2.119 166 R HA 0.016 4.355 4.340 -0.000 0.000 0.222 166 R C 1.706 177.992 176.300 -0.023 0.000 1.088 166 R CA 0.764 56.844 56.100 -0.033 0.000 0.984 166 R CB -1.373 28.902 30.300 -0.042 0.000 0.884 166 R HN -0.021 nan 8.270 nan 0.000 0.447 167 V N 0.534 120.432 119.914 -0.026 0.000 3.241 167 V HA -0.108 4.012 4.120 -0.000 0.000 0.269 167 V C 1.537 177.641 176.094 0.017 0.000 1.151 167 V CA 1.334 63.627 62.300 -0.012 0.000 1.158 167 V CB -0.428 31.381 31.823 -0.022 0.000 0.764 167 V HN 0.297 nan 8.190 nan 0.000 0.508 168 I N -1.135 119.441 120.570 0.009 0.000 3.883 168 I HA 0.500 4.669 4.170 -0.000 0.000 0.305 168 I C 1.157 177.295 176.117 0.036 0.000 1.247 168 I CA 0.722 62.044 61.300 0.037 0.000 1.350 168 I CB 0.365 38.356 38.000 -0.015 0.000 1.194 168 I HN 0.386 nan 8.210 nan 0.000 0.441 169 G N 2.153 110.960 108.800 0.011 0.000 2.699 169 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 169 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 169 G C 0.122 175.021 174.900 -0.002 0.000 1.301 169 G CA -0.195 44.910 45.100 0.008 0.000 0.816 169 G HN 0.646 nan 8.290 nan 0.000 0.595 170 K N -1.029 119.368 120.400 -0.005 0.000 3.898 170 K HA -0.169 4.151 4.320 -0.000 0.000 0.282 170 K C 0.478 177.081 176.600 0.005 0.000 1.014 170 K CA 1.848 58.134 56.287 -0.002 0.000 0.848 170 K CB -2.304 30.195 32.500 -0.002 0.000 1.469 170 K HN 2.798 nan 8.250 nan 0.000 0.446 171 N N -1.130 117.573 118.700 0.004 0.000 2.714 171 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 171 N C 0.983 176.505 175.510 0.020 0.000 1.024 171 N CA 2.925 55.981 53.050 0.009 0.000 0.726 171 N CB -2.047 36.445 38.487 0.008 0.000 0.908 171 N HN 2.223 nan 8.380 nan 0.000 0.542 172 K N -2.337 118.077 120.400 0.023 0.000 3.086 172 K HA -0.356 3.964 4.320 -0.000 0.000 0.288 172 K C 1.789 178.438 176.600 0.082 0.000 1.127 172 K CA 2.879 59.196 56.287 0.051 0.000 0.854 172 K CB -2.736 nan 32.500 nan 0.000 1.213 172 K HN 1.194 nan 8.250 nan 0.000 0.456 173 S N -0.479 115.251 115.700 0.049 0.000 2.351 173 S HA -0.197 4.272 4.470 -0.000 0.000 0.220 173 S C 2.104 176.730 174.600 0.042 0.000 1.035 173 S CA 1.533 59.756 58.200 0.038 0.000 1.031 173 S CB -0.227 62.984 63.200 0.020 0.000 0.928 173 S HN 0.589 nan 8.310 nan 0.000 0.433 174 M N 0.357 119.983 119.600 0.044 0.000 2.108 174 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 174 M C 2.180 178.511 176.300 0.053 0.000 1.066 174 M CA 1.592 56.913 55.300 0.035 0.000 1.107 174 M CB -1.407 31.212 32.600 0.031 0.000 1.356 174 M HN 0.509 nan 8.290 nan 0.000 0.406 175 Y N 2.195 122.481 120.300 -0.024 0.000 2.151 175 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 175 Y C 2.526 178.415 175.900 -0.020 0.000 1.166 175 Y CA 2.694 60.780 58.100 -0.024 0.000 1.163 175 Y CB -0.618 37.831 38.460 -0.018 0.000 0.974 175 Y HN 0.454 nan 8.280 nan 0.000 0.511 176 E N -2.623 117.525 120.200 -0.086 0.000 2.208 176 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 176 E C 2.130 178.643 176.600 -0.144 0.000 0.988 176 E CA 1.275 57.582 56.400 -0.155 0.000 0.828 176 E CB -1.400 28.277 29.700 -0.037 0.000 0.763 176 E HN 0.554 nan 8.360 nan 0.000 0.478 177 T N -0.183 114.314 114.554 -0.096 0.000 2.942 177 T HA 0.126 4.476 4.350 -0.000 0.000 0.265 177 T C 1.671 176.313 174.700 -0.096 0.000 1.062 177 T CA 0.982 63.036 62.100 -0.076 0.000 1.139 177 T CB -0.374 68.470 68.868 -0.041 0.000 0.883 177 T HN 0.289 nan 8.240 nan 0.000 0.468 178 L N 0.863 122.015 121.223 -0.119 0.000 2.217 178 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 178 L C 2.689 179.461 176.870 -0.162 0.000 1.107 178 L CA 1.261 56.029 54.840 -0.120 0.000 0.783 178 L CB -0.436 41.562 42.059 -0.101 0.000 0.919 178 L HN 0.228 nan 8.230 nan 0.000 0.442 179 T N -2.643 111.766 114.554 -0.242 0.000 3.035 179 T HA 0.009 4.358 4.350 -0.000 0.000 0.259 179 T C 1.352 175.954 174.700 -0.164 0.000 1.078 179 T CA 0.665 62.615 62.100 -0.250 0.000 1.132 179 T CB 0.031 68.656 68.868 -0.406 0.000 0.900 179 T HN 0.123 nan 8.240 nan 0.000 0.480 180 S N 1.254 116.872 115.700 -0.137 0.000 2.596 180 S HA 0.360 4.830 4.470 -0.000 0.000 0.248 180 S C 0.852 175.408 174.600 -0.073 0.000 1.162 180 S CA -0.282 57.862 58.200 -0.093 0.000 1.185 180 S CB 0.003 63.155 63.200 -0.079 0.000 0.833 180 S HN 0.377 nan 8.310 nan 0.000 0.472 181 K N -0.663 119.692 120.400 -0.076 0.000 2.614 181 K HA 0.179 4.499 4.320 -0.000 0.000 0.183 181 K C 0.413 176.976 176.600 -0.061 0.000 1.792 181 K CA 0.234 56.484 56.287 -0.061 0.000 1.211 181 K CB 0.740 33.206 32.500 -0.056 0.000 1.735 181 K HN 0.184 nan 8.250 nan 0.000 0.587 182 S N -0.806 114.849 115.700 -0.074 0.000 4.057 182 S HA 0.417 4.887 4.470 -0.000 0.000 0.197 182 S C 0.467 175.017 174.600 -0.083 0.000 1.154 182 S CA -0.241 57.916 58.200 -0.073 0.000 1.556 182 S CB 0.124 63.280 63.200 -0.074 0.000 1.405 182 S HN 0.258 nan 8.310 nan 0.000 0.786 183 G N 0.249 108.991 108.800 -0.098 0.000 2.641 183 G HA2 0.532 4.491 3.960 -0.000 0.000 0.239 183 G HA3 0.532 4.491 3.960 -0.000 0.000 0.239 183 G C -0.317 174.506 174.900 -0.129 0.000 1.402 183 G CA -0.301 44.733 45.100 -0.110 0.000 1.046 183 G HN 0.724 nan 8.290 nan 0.000 0.565 184 C N -1.887 117.326 119.300 -0.145 0.000 2.711 184 C HA 0.626 5.086 4.460 -0.000 0.000 0.410 184 C C 1.607 176.509 174.990 -0.146 0.000 1.553 184 C CA -0.172 58.765 59.018 -0.135 0.000 1.759 184 C CB 1.246 28.920 27.740 -0.111 0.000 2.077 184 C HN 0.722 nan 8.230 nan 0.000 0.483 185 S N 1.267 116.922 115.700 -0.075 0.000 3.173 185 S HA -0.151 4.319 4.470 -0.000 0.000 0.206 185 S C 0.107 174.722 174.600 0.025 0.000 0.495 185 S CA -0.099 58.126 58.200 0.042 0.000 1.867 185 S CB -1.841 61.412 63.200 0.089 0.000 0.964 185 S HN 0.452 nan 8.310 nan 0.000 0.485 186 I N 1.501 122.099 120.570 0.046 0.000 2.587 186 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 186 I C -0.160 176.126 176.117 0.283 0.000 1.134 186 I CA -0.383 60.959 61.300 0.069 0.000 1.410 186 I CB 0.079 38.093 38.000 0.023 0.000 1.392 186 I HN 0.296 nan 8.210 nan 0.000 0.545 187 F N 7.283 127.313 119.950 0.134 0.000 2.361 187 F HA 0.555 5.082 4.527 -0.001 0.000 0.364 187 F C -0.298 175.545 175.800 0.072 0.000 1.120 187 F CA -1.006 57.075 58.000 0.136 0.000 1.102 187 F CB 0.986 40.121 39.000 0.226 0.000 1.183 187 F HN 0.319 nan 8.300 nan 0.000 0.476 188 V N 7.593 127.168 119.914 -0.565 0.000 2.338 188 V HA 0.441 4.561 4.120 -0.000 0.000 0.255 188 V C 0.704 176.249 176.094 -0.914 0.000 1.082 188 V CA -0.370 61.607 62.300 -0.538 0.000 0.951 188 V CB -0.450 31.191 31.823 -0.302 0.000 1.102 188 V HN 0.924 nan 8.190 nan 0.000 0.489 189 A N 4.315 126.677 122.820 -0.764 0.000 2.322 189 A HA 0.360 4.679 4.320 -0.000 0.000 0.269 189 A C 1.312 178.711 177.584 -0.307 0.000 1.094 189 A CA -0.522 51.192 52.037 -0.539 0.000 0.807 189 A CB 0.184 19.069 19.000 -0.192 0.000 1.047 189 A HN 0.724 nan 8.150 nan 0.000 0.487 190 N N 0.999 119.567 118.700 -0.220 0.000 2.348 190 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 190 N C 1.217 176.577 175.510 -0.249 0.000 1.019 190 N CA 1.321 54.289 53.050 -0.136 0.000 0.880 190 N CB -0.251 38.233 38.487 -0.006 0.000 0.965 190 N HN 0.817 nan 8.380 nan 0.000 0.437 191 N N 0.367 118.803 118.700 -0.440 0.000 2.453 191 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 191 N C 0.596 175.968 175.510 -0.231 0.000 1.041 191 N CA 0.533 53.229 53.050 -0.589 0.000 0.900 191 N CB 0.139 38.372 38.487 -0.423 0.000 0.961 191 N HN 0.249 nan 8.380 nan 0.000 0.443 192 G N 0.828 109.542 108.800 -0.144 0.000 2.171 192 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.238 192 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.238 192 G C -0.337 174.523 174.900 -0.067 0.000 1.039 192 G CA -0.253 44.803 45.100 -0.074 0.000 0.759 192 G HN 0.306 nan 8.290 nan 0.000 0.501 193 R N -0.484 119.960 120.500 -0.093 0.000 2.515 193 R HA 0.542 4.882 4.340 -0.000 0.000 0.291 193 R C -0.293 175.970 176.300 -0.062 0.000 1.046 193 R CA -0.836 55.224 56.100 -0.066 0.000 0.914 193 R CB 1.512 31.778 30.300 -0.056 0.000 1.191 193 R HN 0.567 nan 8.270 nan 0.000 0.435 194 I N -1.004 119.546 120.570 -0.035 0.000 2.404 194 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 194 I C -0.728 175.444 176.117 0.091 0.000 0.992 194 I CA -0.684 60.623 61.300 0.013 0.000 1.149 194 I CB 1.196 39.185 38.000 -0.019 0.000 1.315 194 I HN 0.592 nan 8.210 nan 0.000 0.446 195 W N 7.206 128.506 121.300 -0.000 0.000 2.332 195 W HA 0.794 5.454 4.660 -0.000 0.000 0.306 195 W C -0.563 175.965 176.519 0.014 0.000 1.149 195 W CA -0.663 56.669 57.345 -0.021 0.000 1.271 195 W CB 0.850 30.314 29.460 0.006 0.000 1.243 195 W HN 0.860 nan 8.180 nan 0.000 0.459 196 A N 4.366 126.912 122.820 -0.456 0.000 2.256 196 A HA 0.849 5.169 4.320 -0.000 0.000 0.318 196 A C -0.304 176.818 177.584 -0.771 0.000 1.103 196 A CA -0.149 51.587 52.037 -0.502 0.000 0.860 196 A CB 1.543 20.396 19.000 -0.245 0.000 1.182 196 A HN 0.636 nan 8.150 nan 0.000 0.501 206 I N 0.654 121.198 120.570 -0.044 0.000 9.092 206 I HA -0.285 3.884 4.170 -0.000 0.000 0.126 206 I C -1.254 174.837 176.117 -0.043 0.000 1.832 206 I CA 0.695 61.971 61.300 -0.039 0.000 2.088 206 I CB -0.150 37.834 38.000 -0.026 0.000 3.892 206 I HN 0.746 nan 8.210 nan 0.000 0.185 207 L N 3.899 125.098 121.223 -0.040 0.000 3.616 207 L HA 0.393 4.733 4.340 -0.000 0.000 0.363 207 L C 0.710 177.561 176.870 -0.033 0.000 1.344 207 L CA -0.190 54.625 54.840 -0.042 0.000 0.997 207 L CB 0.299 42.325 42.059 -0.055 0.000 1.365 207 L HN 0.783 nan 8.230 nan 0.000 0.607 208 I N -0.493 120.062 120.570 -0.025 0.000 3.035 208 I HA 0.022 4.192 4.170 -0.000 0.000 0.271 208 I C 1.465 177.574 176.117 -0.014 0.000 1.190 208 I CA 1.327 62.615 61.300 -0.019 0.000 1.472 208 I CB 0.506 38.498 38.000 -0.014 0.000 1.116 208 I HN 0.537 nan 8.210 nan 0.000 0.443 209 E N -0.775 119.418 120.200 -0.012 0.000 2.613 209 E HA -0.328 4.022 4.350 -0.000 0.000 0.303 209 E C 1.097 177.689 176.600 -0.014 0.000 1.281 209 E CA 0.792 57.184 56.400 -0.013 0.000 1.154 209 E CB -1.760 27.930 29.700 -0.017 0.000 1.822 209 E HN 0.223 nan 8.360 nan 0.000 0.578 210 A N 0.866 123.675 122.820 -0.019 0.000 1.935 210 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 210 A C 2.246 179.818 177.584 -0.019 0.000 1.178 210 A CA 1.272 53.298 52.037 -0.018 0.000 0.640 210 A CB -0.304 18.681 19.000 -0.024 0.000 0.825 210 A HN 0.413 nan 8.150 nan 0.000 0.447 211 I N -0.759 119.797 120.570 -0.023 0.000 3.291 211 I HA -0.087 4.083 4.170 -0.000 0.000 0.279 211 I C 2.576 178.680 176.117 -0.022 0.000 1.294 211 I CA 0.867 62.153 61.300 -0.023 0.000 1.428 211 I CB -0.025 37.959 38.000 -0.026 0.000 1.070 211 I HN 0.373 nan 8.210 nan 0.000 0.478 212 R N 0.610 121.100 120.500 -0.017 0.000 2.290 212 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 212 R C 1.934 178.227 176.300 -0.010 0.000 0.913 212 R CA 0.957 57.049 56.100 -0.014 0.000 1.040 212 R CB -0.898 nan 30.300 nan 0.000 0.992 212 R HN 0.432 nan 8.270 nan 0.000 0.500 213 K N 0.334 120.729 120.400 -0.009 0.000 2.190 213 K HA 0.360 4.680 4.320 -0.000 0.000 0.202 213 K C 1.854 178.454 176.600 0.000 0.000 1.045 213 K CA 0.830 57.117 56.287 0.001 0.000 0.976 213 K CB -0.401 32.100 32.500 0.002 0.000 0.849 213 K HN 0.312 nan 8.250 nan 0.000 0.468 214 I N 0.732 121.297 120.570 -0.008 0.000 2.916 214 I HA -0.175 3.995 4.170 -0.000 0.000 0.267 214 I C 2.151 178.248 176.117 -0.034 0.000 1.263 214 I CA 1.057 62.349 61.300 -0.013 0.000 1.471 214 I CB 0.253 38.245 38.000 -0.014 0.000 1.089 214 I HN 0.442 nan 8.210 nan 0.000 0.468 215 E N 0.791 120.969 120.200 -0.036 0.000 2.046 215 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 215 E C 1.489 178.040 176.600 -0.083 0.000 0.982 215 E CA 1.252 57.621 56.400 -0.052 0.000 0.800 215 E CB 0.050 29.728 29.700 -0.036 0.000 0.756 215 E HN 0.473 nan 8.360 nan 0.000 0.449 216 N N 0.087 118.749 118.700 -0.063 0.000 2.432 216 N HA -0.012 4.728 4.740 -0.000 0.000 0.174 216 N C 0.795 176.246 175.510 -0.097 0.000 1.037 216 N CA 0.342 53.337 53.050 -0.090 0.000 0.892 216 N CB 0.463 38.942 38.487 -0.014 0.000 1.049 216 N HN 0.035 nan 8.380 nan 0.000 0.442 217 E N -0.418 119.811 120.200 0.048 0.000 2.463 217 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 217 E C 1.065 177.789 176.600 0.206 0.000 1.083 217 E CA -0.148 56.398 56.400 0.243 0.000 0.872 217 E CB 0.146 29.930 29.700 0.141 0.000 0.966 217 E HN 0.199 nan 8.360 nan 0.000 0.491 218 S N 1.231 116.893 115.700 -0.064 0.000 2.383 218 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 218 S C 1.875 176.508 174.600 0.055 0.000 1.030 218 S CA 1.738 59.910 58.200 -0.048 0.000 1.002 218 S CB -0.197 62.924 63.200 -0.132 0.000 0.829 218 S HN 0.509 nan 8.310 nan 0.000 0.467 219 H N -0.119 118.942 119.070 -0.015 0.000 2.460 219 H HA 0.141 4.697 4.556 -0.000 0.000 0.297 219 H C 0.313 175.634 175.328 -0.011 0.000 1.103 219 H CA 0.391 56.431 56.048 -0.013 0.000 1.292 219 H CB -0.957 28.798 29.762 -0.011 0.000 1.376 219 H HN 0.358 nan 8.280 nan 0.000 0.531 220 I N 0.896 121.610 120.570 0.239 0.000 2.377 220 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 220 I C 0.233 176.382 176.117 0.054 0.000 0.987 220 I CA -0.863 60.477 61.300 0.067 0.000 1.185 220 I CB 1.841 39.830 38.000 -0.017 0.000 1.341 220 I HN -0.020 nan 8.210 nan 0.000 0.455 221 K N 2.700 123.115 120.400 0.025 0.000 2.526 221 K HA 0.591 4.911 4.320 -0.000 0.000 0.256 221 K C 1.112 177.718 176.600 0.009 0.000 1.035 221 K CA -0.277 56.020 56.287 0.017 0.000 1.011 221 K CB 0.294 32.800 32.500 0.010 0.000 1.343 221 K HN 0.645 nan 8.250 nan 0.000 0.510 222 G N 0.397 109.200 108.800 0.005 0.000 3.210 222 G HA2 0.323 4.283 3.960 -0.000 0.000 0.220 222 G HA3 0.323 4.283 3.960 -0.000 0.000 0.220 222 G C -0.486 174.417 174.900 0.005 0.000 1.200 222 G CA 0.453 45.555 45.100 0.004 0.000 0.834 222 G HN 0.572 nan 8.290 nan 0.000 0.524 223 L N -4.118 117.110 121.223 0.009 0.000 4.526 223 L HA 0.144 4.483 4.340 -0.000 0.000 0.283 223 L C -0.264 176.610 176.870 0.006 0.000 1.078 223 L CA -0.154 54.690 54.840 0.008 0.000 0.908 223 L CB -1.414 40.647 42.059 0.004 0.000 1.085 223 L HN 1.406 nan 8.230 nan 0.000 0.107 224 T N -0.515 114.042 114.554 0.005 0.000 0.541 224 T HA 0.118 4.468 4.350 -0.000 0.000 0.774 224 T C -0.540 174.162 174.700 0.003 0.000 0.992 224 T CA 1.319 63.419 62.100 0.001 0.000 4.077 224 T CB -1.348 67.518 68.868 -0.003 0.000 2.303 224 T HN 2.659 nan 8.240 nan 0.000 0.398 225 D N -0.415 119.985 120.400 -0.001 0.000 2.643 225 D HA 0.876 5.515 4.640 -0.000 0.000 0.283 225 D C -0.202 176.093 176.300 -0.009 0.000 1.242 225 D CA -0.893 53.104 54.000 -0.006 0.000 0.863 225 D CB 1.309 42.105 40.800 -0.007 0.000 1.382 225 D HN 1.075 nan 8.370 nan 0.000 0.444 226 R N 0.000 120.492 120.500 -0.013 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 226 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535