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 1kzj_1_C DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.667 176.600 0.111 0.000 0.988 2 K CA 0.000 56.355 56.287 0.113 0.000 0.838 2 K CB 0.000 32.547 32.500 0.078 0.000 1.064 3 Q N 0.006 119.870 119.800 0.106 0.000 2.061 3 Q HA -0.201 4.138 4.340 -0.000 0.000 0.204 3 Q C 1.778 177.850 176.000 0.120 0.000 0.984 3 Q CA 2.340 58.183 55.803 0.066 0.000 0.846 3 Q CB -0.236 28.451 28.738 -0.085 0.000 0.902 3 Q HN 0.388 nan 8.270 nan 0.000 0.421 4 Y N 0.680 121.034 120.300 0.091 0.000 2.081 4 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 4 Y C 1.852 177.749 175.900 -0.006 0.000 1.163 4 Y CA 1.467 59.583 58.100 0.026 0.000 1.135 4 Y CB -0.317 38.157 38.460 0.022 0.000 0.970 4 Y HN 0.104 nan 8.280 nan 0.000 0.498 5 L N 0.820 122.113 121.223 0.117 0.000 2.079 5 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 5 L C 2.363 179.199 176.870 -0.056 0.000 1.081 5 L CA 1.870 56.718 54.840 0.014 0.000 0.752 5 L CB -1.236 40.885 42.059 0.103 0.000 0.896 5 L HN 0.348 nan 8.230 nan 0.000 0.433 6 E N -1.163 119.029 120.200 -0.014 0.000 2.204 6 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 6 E C 2.045 178.618 176.600 -0.045 0.000 0.990 6 E CA 0.750 57.146 56.400 -0.007 0.000 0.821 6 E CB -0.082 29.636 29.700 0.029 0.000 0.750 6 E HN 0.266 nan 8.360 nan 0.000 0.477 7 L N 0.142 121.284 121.223 -0.135 0.000 2.072 7 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 7 L C 1.903 178.611 176.870 -0.271 0.000 1.079 7 L CA 1.583 56.259 54.840 -0.272 0.000 0.752 7 L CB -0.270 41.521 42.059 -0.448 0.000 0.906 7 L HN 0.152 nan 8.230 nan 0.000 0.436 8 M N -1.069 118.351 119.600 -0.301 0.000 2.080 8 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 8 M C 2.341 178.571 176.300 -0.117 0.000 1.068 8 M CA 1.951 57.115 55.300 -0.226 0.000 1.109 8 M CB -0.463 32.010 32.600 -0.212 0.000 1.342 8 M HN 0.311 nan 8.290 nan 0.000 0.405 9 Q N 0.964 120.717 119.800 -0.079 0.000 2.014 9 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 9 Q C 1.900 177.888 176.000 -0.020 0.000 0.993 9 Q CA 2.031 57.818 55.803 -0.026 0.000 0.850 9 Q CB -0.313 28.421 28.738 -0.006 0.000 0.916 9 Q HN 0.329 nan 8.270 nan 0.000 0.417 10 K N -0.805 119.581 120.400 -0.024 0.000 2.034 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 10 K C 1.812 178.405 176.600 -0.013 0.000 1.051 10 K CA 1.827 58.114 56.287 -0.001 0.000 0.931 10 K CB -0.273 32.243 32.500 0.027 0.000 0.715 10 K HN 0.182 nan 8.250 nan 0.000 0.446 11 V N 1.515 121.398 119.914 -0.051 0.000 2.720 11 V HA -0.218 3.901 4.120 -0.000 0.000 0.256 11 V C 2.185 178.267 176.094 -0.019 0.000 1.082 11 V CA 1.334 63.610 62.300 -0.040 0.000 1.101 11 V CB -0.267 31.511 31.823 -0.074 0.000 0.693 11 V HN 0.345 nan 8.190 nan 0.000 0.479 12 L N -0.688 120.525 121.223 -0.018 0.000 2.102 12 L HA -0.034 4.306 4.340 -0.000 0.000 0.202 12 L C 2.313 179.196 176.870 0.021 0.000 1.076 12 L CA 1.215 56.057 54.840 0.004 0.000 0.761 12 L CB -0.372 41.695 42.059 0.013 0.000 0.921 12 L HN 0.325 nan 8.230 nan 0.000 0.444 13 D N 0.133 120.544 120.400 0.020 0.000 2.149 13 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 13 D C 1.242 177.556 176.300 0.023 0.000 0.972 13 D CA 1.284 55.298 54.000 0.024 0.000 0.835 13 D CB 0.089 40.903 40.800 0.023 0.000 0.966 13 D HN 0.578 nan 8.370 nan 0.000 0.476 14 E N 0.346 120.559 120.200 0.022 0.000 2.693 14 E HA 0.327 4.677 4.350 -0.000 0.000 0.214 14 E C 0.647 177.264 176.600 0.028 0.000 0.990 14 E CA -0.445 55.971 56.400 0.026 0.000 1.047 14 E CB 0.459 30.178 29.700 0.031 0.000 1.039 14 E HN -0.066 nan 8.360 nan 0.000 0.475 15 G N 0.764 109.577 108.800 0.022 0.000 2.415 15 G HA2 0.309 4.268 3.960 -0.000 0.000 0.269 15 G HA3 0.309 4.268 3.960 -0.000 0.000 0.269 15 G C -0.398 174.515 174.900 0.021 0.000 1.209 15 G CA -0.158 44.956 45.100 0.023 0.000 0.835 15 G HN 0.025 nan 8.290 nan 0.000 0.534 16 T N 2.112 116.679 114.554 0.022 0.000 2.837 16 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 16 T C 0.321 175.024 174.700 0.005 0.000 0.984 16 T CA -0.224 61.884 62.100 0.014 0.000 1.049 16 T CB 1.275 70.151 68.868 0.013 0.000 0.947 16 T HN 0.512 nan 8.240 nan 0.000 0.472 17 Q N 2.391 122.192 119.800 0.002 0.000 2.313 17 Q HA 0.376 4.716 4.340 -0.000 0.000 0.266 17 Q C -0.266 175.728 176.000 -0.010 0.000 0.989 17 Q CA 0.217 56.018 55.803 -0.004 0.000 0.890 17 Q CB 0.818 29.557 28.738 0.001 0.000 1.200 17 Q HN 0.446 nan 8.270 nan 0.000 0.396 18 K N 1.783 122.171 120.400 -0.021 0.000 2.533 18 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 18 K C -1.232 175.351 176.600 -0.028 0.000 0.985 18 K CA -0.996 55.276 56.287 -0.026 0.000 0.876 18 K CB 1.496 33.974 32.500 -0.037 0.000 1.452 18 K HN 0.408 nan 8.250 nan 0.000 0.439 19 N N 1.332 120.019 118.700 -0.021 0.000 2.489 19 N HA 0.315 5.054 4.740 -0.000 0.000 0.284 19 N C -1.352 174.148 175.510 -0.017 0.000 1.158 19 N CA -0.385 52.660 53.050 -0.009 0.000 0.965 19 N CB 0.922 39.410 38.487 0.000 0.000 1.195 19 N HN 0.578 nan 8.380 nan 0.000 0.506 20 D N -1.573 118.830 120.400 0.004 0.000 2.652 20 D HA 0.236 4.875 4.640 -0.000 0.000 0.285 20 D C 0.466 176.792 176.300 0.043 0.000 1.173 20 D CA -0.610 53.394 54.000 0.007 0.000 0.981 20 D CB 1.551 42.338 40.800 -0.021 0.000 1.440 20 D HN 0.340 nan 8.370 nan 0.000 0.485 21 R N -0.450 120.083 120.500 0.054 0.000 2.112 21 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 21 R C 1.952 178.303 176.300 0.085 0.000 1.137 21 R CA 2.865 59.008 56.100 0.072 0.000 0.944 21 R CB -0.808 29.546 30.300 0.090 0.000 0.857 21 R HN 0.698 nan 8.270 nan 0.000 0.435 22 T N -2.439 112.183 114.554 0.113 0.000 3.163 22 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 22 T C 1.146 175.888 174.700 0.069 0.000 1.156 22 T CA 0.732 62.892 62.100 0.100 0.000 1.072 22 T CB -0.117 68.812 68.868 0.102 0.000 0.937 22 T HN 0.543 nan 8.240 nan 0.000 0.528 23 G N 0.485 109.325 108.800 0.067 0.000 2.258 23 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.274 23 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.274 23 G C 0.671 175.600 174.900 0.049 0.000 1.021 23 G CA 0.745 45.874 45.100 0.047 0.000 0.798 23 G HN 0.586 nan 8.290 nan 0.000 0.507 24 T N -0.518 114.085 114.554 0.082 0.000 3.039 24 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 24 T C 1.506 176.271 174.700 0.108 0.000 1.052 24 T CA 1.355 63.507 62.100 0.087 0.000 1.125 24 T CB 0.246 69.165 68.868 0.084 0.000 0.908 24 T HN 2.126 nan 8.240 nan 0.000 0.473 25 G N 1.904 110.770 108.800 0.110 0.000 3.019 25 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 25 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 25 G C -0.174 174.737 174.900 0.019 0.000 1.056 25 G CA -0.390 44.737 45.100 0.045 0.000 0.774 25 G HN 0.763 nan 8.290 nan 0.000 0.583 26 T N -1.111 113.399 114.554 -0.073 0.000 2.865 26 T HA 0.766 5.115 4.350 -0.000 0.000 0.294 26 T C -0.870 173.789 174.700 -0.068 0.000 1.119 26 T CA -0.805 61.211 62.100 -0.140 0.000 1.007 26 T CB 2.155 70.807 68.868 -0.360 0.000 1.225 26 T HN 1.745 nan 8.240 nan 0.000 0.515 27 L N 3.125 124.320 121.223 -0.046 0.000 2.324 27 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 27 L C -0.091 176.785 176.870 0.009 0.000 1.012 27 L CA 0.081 54.914 54.840 -0.012 0.000 0.859 27 L CB 0.840 42.895 42.059 -0.005 0.000 1.224 27 L HN 1.052 nan 8.230 nan 0.000 0.429 28 S N 5.248 120.963 115.700 0.026 0.000 2.638 28 S HA 0.895 5.365 4.470 -0.000 0.000 0.302 28 S C -0.350 174.294 174.600 0.073 0.000 1.096 28 S CA -0.789 57.453 58.200 0.069 0.000 0.953 28 S CB 1.842 65.111 63.200 0.116 0.000 1.107 28 S HN 0.635 nan 8.310 nan 0.000 0.503 29 I N -1.633 118.996 120.570 0.098 0.000 3.042 29 I HA 0.841 5.011 4.170 -0.000 0.000 0.310 29 I C -1.717 174.525 176.117 0.208 0.000 1.117 29 I CA -1.296 60.077 61.300 0.122 0.000 1.003 29 I CB 2.051 40.101 38.000 0.084 0.000 1.228 29 I HN 0.662 nan 8.210 nan 0.000 0.443 30 F N 2.708 122.676 119.950 0.031 0.000 2.518 30 F HA 0.776 5.303 4.527 -0.000 0.000 0.323 30 F C 0.229 176.044 175.800 0.024 0.000 1.129 30 F CA -0.050 57.964 58.000 0.023 0.000 0.920 30 F CB 1.509 40.518 39.000 0.015 0.000 1.160 30 F HN 0.982 nan 8.300 nan 0.000 0.440 31 G N 4.085 112.557 108.800 -0.548 0.000 3.439 31 G HA2 0.086 4.045 3.960 -0.000 0.000 0.684 31 G HA3 0.086 4.045 3.960 -0.000 0.000 0.684 31 G C -1.607 173.220 174.900 -0.121 0.000 1.005 31 G CA -0.173 44.655 45.100 -0.453 0.000 0.837 31 G HN 1.358 nan 8.290 nan 0.000 0.470 32 H N 0.698 119.624 119.070 -0.241 0.000 3.068 32 H HA 0.752 5.308 4.556 -0.000 0.000 0.342 32 H C -0.804 174.446 175.328 -0.129 0.000 1.284 32 H CA -0.429 55.558 56.048 -0.101 0.000 1.181 32 H CB 1.941 31.730 29.762 0.045 0.000 1.898 32 H HN 0.715 nan 8.280 nan 0.000 0.540 33 Q N 3.612 123.216 119.800 -0.327 0.000 2.309 33 Q HA 0.550 4.890 4.340 -0.000 0.000 0.273 33 Q C -1.693 174.233 176.000 -0.124 0.000 1.040 33 Q CA -0.816 54.895 55.803 -0.153 0.000 0.834 33 Q CB 2.095 30.704 28.738 -0.216 0.000 1.345 33 Q HN 0.676 nan 8.270 nan 0.000 0.414 34 M N 1.781 121.390 119.600 0.014 0.000 2.631 34 M HA 0.596 5.076 4.480 -0.000 0.000 0.288 34 M C -1.129 174.990 176.300 -0.301 0.000 1.260 34 M CA -0.781 54.432 55.300 -0.144 0.000 0.842 34 M CB 3.004 35.543 32.600 -0.102 0.000 1.743 34 M HN 0.466 nan 8.290 nan 0.000 0.461 35 R N 1.249 121.459 120.500 -0.484 0.000 2.538 35 R HA 0.618 4.958 4.340 -0.000 0.000 0.292 35 R C -2.230 173.767 176.300 -0.505 0.000 1.008 35 R CA -0.313 55.557 56.100 -0.385 0.000 0.896 35 R CB 1.299 31.469 30.300 -0.217 0.000 1.187 35 R HN 0.597 nan 8.270 nan 0.000 0.440 36 F N 3.038 122.997 119.950 0.017 0.000 2.375 36 F HA 0.303 4.829 4.527 -0.000 0.000 0.361 36 F C 0.475 176.329 175.800 0.089 0.000 1.117 36 F CA -0.978 57.066 58.000 0.073 0.000 1.037 36 F CB 1.419 40.498 39.000 0.132 0.000 1.192 36 F HN 0.381 nan 8.300 nan 0.000 0.452 37 N N 4.344 123.160 118.700 0.193 0.000 2.399 37 N HA 0.096 4.836 4.740 -0.000 0.000 0.259 37 N C 0.902 176.520 175.510 0.180 0.000 1.160 37 N CA 0.170 53.310 53.050 0.150 0.000 0.946 37 N CB 0.584 39.129 38.487 0.097 0.000 1.156 37 N HN 0.736 nan 8.380 nan 0.000 0.489 38 L N 2.041 123.373 121.223 0.182 0.000 2.551 38 L HA -0.173 4.166 4.340 -0.000 0.000 0.230 38 L C 1.818 178.792 176.870 0.173 0.000 1.163 38 L CA 0.849 55.795 54.840 0.176 0.000 0.826 38 L CB -0.189 41.921 42.059 0.086 0.000 0.943 38 L HN 0.588 nan 8.230 nan 0.000 0.452 39 Q N -0.436 119.445 119.800 0.135 0.000 2.331 39 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 39 Q C 0.970 177.043 176.000 0.122 0.000 0.944 39 Q CA 0.771 56.647 55.803 0.122 0.000 0.892 39 Q CB 0.134 28.927 28.738 0.091 0.000 0.983 39 Q HN 0.534 nan 8.270 nan 0.000 0.482 40 D N 0.197 120.673 120.400 0.126 0.000 2.349 40 D HA 0.145 4.784 4.640 -0.000 0.000 0.224 40 D C 0.734 177.112 176.300 0.129 0.000 1.029 40 D CA 0.689 54.758 54.000 0.115 0.000 0.879 40 D CB 0.532 41.400 40.800 0.112 0.000 0.906 40 D HN 0.261 nan 8.370 nan 0.000 0.528 41 G N 0.094 108.990 108.800 0.160 0.000 2.362 41 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.656 41 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.656 41 G C -1.364 173.666 174.900 0.215 0.000 1.376 41 G CA -1.199 44.006 45.100 0.175 0.000 0.971 41 G HN 0.008 nan 8.290 nan 0.000 0.636 42 F N 3.314 123.287 119.950 0.039 0.000 2.506 42 F HA 0.502 5.029 4.527 -0.000 0.000 0.371 42 F C -1.099 174.665 175.800 -0.059 0.000 1.078 42 F CA -1.984 56.007 58.000 -0.015 0.000 1.195 42 F CB 1.159 40.089 39.000 -0.117 0.000 1.099 42 F HN 0.201 nan 8.300 nan 0.000 0.548 43 P HA 0.038 nan 4.420 nan 0.000 0.241 43 P C -0.875 176.027 177.300 -0.663 0.000 1.760 43 P CA 0.036 62.794 63.100 -0.570 0.000 1.081 43 P CB 0.161 31.397 31.700 -0.773 0.000 1.975 44 L N 3.894 124.885 121.223 -0.388 0.000 2.298 44 L HA 0.243 4.582 4.340 -0.000 0.000 0.284 44 L C -0.029 176.772 176.870 -0.114 0.000 1.013 44 L CA -0.813 53.842 54.840 -0.308 0.000 0.824 44 L CB 1.584 43.469 42.059 -0.290 0.000 1.221 44 L HN -0.108 nan 8.230 nan 0.000 0.418 45 V N 4.095 123.892 119.914 -0.195 0.000 2.975 45 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 45 V C 1.475 177.627 176.094 0.096 0.000 1.186 45 V CA 1.405 63.616 62.300 -0.148 0.000 1.311 45 V CB 0.604 32.209 31.823 -0.362 0.000 0.917 45 V HN 1.013 nan 8.190 nan 0.000 0.512 46 T N -2.099 112.503 114.554 0.081 0.000 2.975 46 T HA -0.016 4.334 4.350 -0.000 0.000 0.261 46 T C 1.162 175.955 174.700 0.155 0.000 0.984 46 T CA 0.445 62.608 62.100 0.105 0.000 0.911 46 T CB -0.006 68.922 68.868 0.101 0.000 1.127 46 T HN 0.766 nan 8.240 nan 0.000 0.514 47 T N 0.805 115.416 114.554 0.096 0.000 3.252 47 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 47 T C 0.261 174.975 174.700 0.024 0.000 1.123 47 T CA -0.258 61.846 62.100 0.006 0.000 1.006 47 T CB -0.698 68.145 68.868 -0.042 0.000 0.992 47 T HN 0.820 nan 8.240 nan 0.000 0.547 48 K N -0.035 120.403 120.400 0.063 0.000 2.610 48 K HA 0.330 4.649 4.320 -0.000 0.000 0.267 48 K C -1.317 175.320 176.600 0.062 0.000 0.943 48 K CA -1.020 55.304 56.287 0.062 0.000 0.862 48 K CB 1.387 33.900 32.500 0.022 0.000 1.376 48 K HN 0.043 nan 8.250 nan 0.000 0.412 49 R N 2.633 123.177 120.500 0.074 0.000 2.401 49 R HA 0.313 4.653 4.340 -0.000 0.000 0.299 49 R C -1.173 175.224 176.300 0.162 0.000 1.064 49 R CA -0.143 56.026 56.100 0.114 0.000 1.000 49 R CB 0.462 30.814 30.300 0.086 0.000 0.973 49 R HN 0.681 nan 8.270 nan 0.000 0.438 50 C N 3.443 122.898 119.300 0.259 0.000 2.411 50 C HA 0.313 4.772 4.460 -0.000 0.000 0.330 50 C C -0.474 174.605 174.990 0.148 0.000 1.224 50 C CA -0.750 58.356 59.018 0.147 0.000 1.770 50 C CB 0.911 28.662 27.740 0.019 0.000 2.297 50 C HN 0.832 nan 8.230 nan 0.000 0.507 51 H N 1.933 121.020 119.070 0.029 0.000 2.761 51 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 51 H C 0.808 176.068 175.328 -0.114 0.000 1.105 51 H CA -0.112 55.940 56.048 0.006 0.000 1.352 51 H CB 0.450 30.249 29.762 0.061 0.000 1.423 51 H HN 0.665 nan 8.280 nan 0.000 0.464 52 L N 3.554 124.570 121.223 -0.345 0.000 2.141 52 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 52 L C 2.298 178.989 176.870 -0.298 0.000 1.094 52 L CA 0.943 55.578 54.840 -0.342 0.000 0.763 52 L CB -0.074 41.798 42.059 -0.312 0.000 0.908 52 L HN 0.564 nan 8.230 nan 0.000 0.437 53 R N 0.098 120.365 120.500 -0.388 0.000 2.094 53 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 53 R C 2.331 178.634 176.300 0.005 0.000 1.137 53 R CA 2.381 58.348 56.100 -0.223 0.000 0.943 53 R CB -0.701 29.398 30.300 -0.336 0.000 0.850 53 R HN 0.214 nan 8.270 nan 0.000 0.433 54 S N 0.148 115.955 115.700 0.179 0.000 2.356 54 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 54 S C 1.958 176.604 174.600 0.077 0.000 1.032 54 S CA 1.535 59.887 58.200 0.253 0.000 1.005 54 S CB -0.350 63.157 63.200 0.511 0.000 0.867 54 S HN 0.323 nan 8.310 nan 0.000 0.449 55 I N 1.442 121.811 120.570 -0.336 0.000 2.163 55 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 55 I C 2.113 178.046 176.117 -0.307 0.000 1.085 55 I CA 1.345 62.296 61.300 -0.581 0.000 1.347 55 I CB -0.530 36.975 38.000 -0.825 0.000 1.044 55 I HN 0.253 nan 8.210 nan 0.000 0.408 56 I N -0.060 120.326 120.570 -0.306 0.000 2.226 56 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 56 I C 2.696 178.680 176.117 -0.223 0.000 1.100 56 I CA 1.353 62.440 61.300 -0.355 0.000 1.374 56 I CB -0.689 37.092 38.000 -0.365 0.000 1.057 56 I HN 0.322 nan 8.210 nan 0.000 0.413 57 H N 0.311 119.362 119.070 -0.031 0.000 2.353 57 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 57 H C 2.098 177.465 175.328 0.064 0.000 1.090 57 H CA 1.618 57.699 56.048 0.055 0.000 1.327 57 H CB -0.239 29.488 29.762 -0.058 0.000 1.383 57 H HN 0.441 nan 8.280 nan 0.000 0.508 58 E N 0.530 120.755 120.200 0.042 0.000 2.058 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 58 E C 2.238 178.561 176.600 -0.462 0.000 0.997 58 E CA 0.898 57.191 56.400 -0.177 0.000 0.801 58 E CB -0.026 29.582 29.700 -0.152 0.000 0.746 58 E HN 0.152 nan 8.360 nan 0.000 0.450 59 L N 0.684 121.757 121.223 -0.250 0.000 2.017 59 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 59 L C 2.186 179.085 176.870 0.048 0.000 1.073 59 L CA 1.352 56.138 54.840 -0.090 0.000 0.745 59 L CB -0.646 41.362 42.059 -0.085 0.000 0.894 59 L HN 0.212 nan 8.230 nan 0.000 0.432 60 L N -1.391 119.876 121.223 0.074 0.000 2.079 60 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 60 L C 2.246 179.206 176.870 0.150 0.000 1.081 60 L CA 1.717 56.661 54.840 0.174 0.000 0.752 60 L CB -1.633 40.579 42.059 0.255 0.000 0.896 60 L HN 0.590 nan 8.230 nan 0.000 0.433 61 W N -0.243 120.991 121.300 -0.110 0.000 2.355 61 W HA -0.247 4.413 4.660 -0.000 0.000 0.309 61 W C 2.414 178.877 176.519 -0.093 0.000 1.206 61 W CA 1.265 58.471 57.345 -0.231 0.000 1.284 61 W CB -0.563 28.806 29.460 -0.151 0.000 1.145 61 W HN 0.091 nan 8.180 nan 0.000 0.502 62 F N 0.472 120.359 119.950 -0.105 0.000 2.095 62 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 62 F C 2.349 178.093 175.800 -0.093 0.000 1.104 62 F CA 1.393 59.152 58.000 -0.402 0.000 1.232 62 F CB -1.588 36.972 39.000 -0.732 0.000 0.987 62 F HN -0.169 nan 8.300 nan 0.000 0.475 63 L N -0.535 120.896 121.223 0.346 0.000 2.261 63 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 63 L C 2.159 179.201 176.870 0.287 0.000 1.114 63 L CA 0.900 56.018 54.840 0.464 0.000 0.777 63 L CB -0.598 41.753 42.059 0.486 0.000 0.910 63 L HN 0.180 nan 8.230 nan 0.000 0.440 64 Q N -0.203 119.653 119.800 0.093 0.000 2.424 64 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 64 Q C 1.580 177.523 176.000 -0.094 0.000 0.933 64 Q CA 0.864 56.646 55.803 -0.035 0.000 0.929 64 Q CB 0.518 29.201 28.738 -0.092 0.000 1.037 64 Q HN 0.557 nan 8.270 nan 0.000 0.511 65 G N 1.602 110.352 108.800 -0.084 0.000 2.132 65 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.234 65 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.234 65 G C -0.271 174.511 174.900 -0.197 0.000 0.989 65 G CA 0.238 45.276 45.100 -0.103 0.000 0.676 65 G HN 0.301 nan 8.290 nan 0.000 0.522 66 D N 0.223 120.423 120.400 -0.335 0.000 2.255 66 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 66 D C 1.565 177.451 176.300 -0.690 0.000 1.078 66 D CA 0.700 54.474 54.000 -0.377 0.000 0.896 66 D CB 1.154 41.813 40.800 -0.236 0.000 1.194 66 D HN 0.353 nan 8.370 nan 0.000 0.429 67 T N -0.395 114.021 114.554 -0.230 0.000 3.144 67 T HA 0.147 4.497 4.350 -0.000 0.000 0.290 67 T C 0.242 175.161 174.700 0.364 0.000 0.966 67 T CA -0.657 61.375 62.100 -0.112 0.000 0.907 67 T CB -0.116 68.700 68.868 -0.087 0.000 1.152 67 T HN 0.251 nan 8.240 nan 0.000 0.532 68 N N 2.234 121.219 118.700 0.475 0.000 2.424 68 N HA 0.250 4.990 4.740 -0.000 0.000 0.271 68 N C 1.231 176.974 175.510 0.389 0.000 0.985 68 N CA -0.543 52.732 53.050 0.375 0.000 0.921 68 N CB 1.617 40.235 38.487 0.219 0.000 1.149 68 N HN 0.507 nan 8.380 nan 0.000 0.492 69 I N 1.604 122.251 120.570 0.127 0.000 3.164 69 I HA -0.094 4.076 4.170 -0.000 0.000 0.278 69 I C 1.545 177.389 176.117 -0.456 0.000 1.320 69 I CA 0.727 61.843 61.300 -0.308 0.000 1.422 69 I CB -0.149 37.612 38.000 -0.398 0.000 1.066 69 I HN 0.369 nan 8.210 nan 0.000 0.503 70 A N 1.596 124.331 122.820 -0.141 0.000 1.908 70 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 70 A C 2.286 179.843 177.584 -0.045 0.000 1.181 70 A CA 1.893 53.897 52.037 -0.054 0.000 0.627 70 A CB -1.116 17.925 19.000 0.067 0.000 0.818 70 A HN 0.741 nan 8.150 nan 0.000 0.445 71 Y N 0.529 120.765 120.300 -0.107 0.000 2.293 71 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 71 Y C 1.784 177.532 175.900 -0.253 0.000 1.137 71 Y CA 1.605 59.647 58.100 -0.097 0.000 1.202 71 Y CB -0.208 38.282 38.460 0.050 0.000 0.990 71 Y HN 0.212 nan 8.280 nan 0.000 0.537 72 L N -0.804 120.081 121.223 -0.563 0.000 2.093 72 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 72 L C 2.249 178.852 176.870 -0.445 0.000 1.085 72 L CA 1.515 55.958 54.840 -0.662 0.000 0.755 72 L CB -0.813 40.824 42.059 -0.704 0.000 0.904 72 L HN 0.334 nan 8.230 nan 0.000 0.435 73 H N -0.048 118.813 119.070 -0.349 0.000 2.421 73 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 73 H C 1.733 176.891 175.328 -0.283 0.000 1.087 73 H CA 0.681 56.573 56.048 -0.259 0.000 1.330 73 H CB 0.219 29.882 29.762 -0.164 0.000 1.388 73 H HN 0.388 nan 8.280 nan 0.000 0.526 74 E N 0.436 120.510 120.200 -0.210 0.000 2.510 74 E HA -0.113 4.237 4.350 -0.000 0.000 0.202 74 E C 0.139 176.532 176.600 -0.345 0.000 1.072 74 E CA 0.575 56.831 56.400 -0.241 0.000 0.883 74 E CB 0.091 29.649 29.700 -0.238 0.000 0.818 74 E HN 0.551 nan 8.360 nan 0.000 0.548 75 N N -0.228 118.193 118.700 -0.465 0.000 2.390 75 N HA 0.123 4.863 4.740 -0.000 0.000 0.259 75 N C -0.819 174.440 175.510 -0.417 0.000 1.395 75 N CA -0.146 52.572 53.050 -0.554 0.000 0.852 75 N CB 0.527 38.338 38.487 -1.127 0.000 1.371 75 N HN 0.012 nan 8.380 nan 0.000 0.491 76 N N -0.076 118.463 118.700 -0.269 0.000 2.714 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 76 N C -1.108 174.311 175.510 -0.152 0.000 1.117 76 N CA 0.182 53.123 53.050 -0.181 0.000 0.719 76 N CB -0.429 37.963 38.487 -0.158 0.000 1.081 76 N HN -0.030 nan 8.380 nan 0.000 0.557 77 V N 1.289 121.096 119.914 -0.179 0.000 2.383 77 V HA 0.198 4.317 4.120 -0.000 0.000 0.275 77 V C 1.306 177.366 176.094 -0.057 0.000 1.036 77 V CA 0.453 62.678 62.300 -0.124 0.000 0.889 77 V CB 1.429 33.147 31.823 -0.176 0.000 0.985 77 V HN 0.333 nan 8.190 nan 0.000 0.459 78 T N 1.133 115.674 114.554 -0.022 0.000 3.174 78 T HA 0.166 4.516 4.350 -0.000 0.000 0.269 78 T C 1.374 176.093 174.700 0.033 0.000 1.017 78 T CA 0.144 62.264 62.100 0.033 0.000 0.899 78 T CB -0.384 68.493 68.868 0.015 0.000 1.077 78 T HN 0.599 nan 8.240 nan 0.000 0.552 79 I N -1.081 119.481 120.570 -0.013 0.000 2.423 79 I HA 0.186 4.356 4.170 -0.000 0.000 0.254 79 I C 1.766 177.989 176.117 0.177 0.000 1.151 79 I CA 1.250 62.556 61.300 0.011 0.000 1.421 79 I CB -0.481 37.447 38.000 -0.119 0.000 1.079 79 I HN 0.291 nan 8.210 nan 0.000 0.431 80 G N 0.309 109.185 108.800 0.127 0.000 3.936 80 G HA2 0.159 4.119 3.960 -0.000 0.000 0.296 80 G HA3 0.159 4.119 3.960 -0.000 0.000 0.296 80 G C 0.130 175.202 174.900 0.287 0.000 1.121 80 G CA -0.137 45.145 45.100 0.303 0.000 0.899 80 G HN 0.228 nan 8.290 nan 0.000 0.542 81 D N 0.483 121.000 120.400 0.194 0.000 2.162 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 81 D C 1.882 178.125 176.300 -0.095 0.000 0.967 81 D CA 0.641 54.686 54.000 0.074 0.000 0.840 81 D CB 0.307 41.146 40.800 0.065 0.000 0.972 81 D HN 0.119 nan 8.370 nan 0.000 0.482 82 E N -0.771 119.184 120.200 -0.409 0.000 2.511 82 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 82 E C 1.013 176.956 176.600 -1.096 0.000 1.066 82 E CA 0.201 56.050 56.400 -0.919 0.000 0.871 82 E CB -0.002 28.828 29.700 -1.449 0.000 0.863 82 E HN 0.564 nan 8.360 nan 0.000 0.520 83 W N -0.297 121.031 121.300 0.046 0.000 2.974 83 W HA 0.397 5.057 4.660 -0.000 0.000 0.250 83 W C 0.891 177.443 176.519 0.056 0.000 1.074 83 W CA -0.431 56.948 57.345 0.056 0.000 1.410 83 W CB -0.103 29.404 29.460 0.078 0.000 0.846 83 W HN -0.126 nan 8.180 nan 0.000 0.680 84 A N 2.497 125.458 122.820 0.235 0.000 2.429 84 A HA 0.175 4.495 4.320 -0.000 0.000 0.242 84 A C 0.371 178.013 177.584 0.097 0.000 1.088 84 A CA 0.664 52.800 52.037 0.164 0.000 0.784 84 A CB -0.037 19.040 19.000 0.129 0.000 1.038 84 A HN 0.208 nan 8.150 nan 0.000 0.501 85 D N -0.864 119.587 120.400 0.085 0.000 2.539 85 D HA 0.202 4.842 4.640 -0.000 0.000 0.276 85 D C 0.882 177.210 176.300 0.046 0.000 1.206 85 D CA 0.133 54.166 54.000 0.056 0.000 1.081 85 D CB -0.151 40.681 40.800 0.052 0.000 1.142 85 D HN 0.625 nan 8.370 nan 0.000 0.595 86 E N -0.291 119.929 120.200 0.033 0.000 2.130 86 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 86 E C 1.000 177.622 176.600 0.037 0.000 0.998 86 E CA 1.625 58.042 56.400 0.029 0.000 0.806 86 E CB -0.734 28.978 29.700 0.020 0.000 0.738 86 E HN 0.517 nan 8.360 nan 0.000 0.459 87 N N -0.042 118.684 118.700 0.043 0.000 2.336 87 N HA 0.120 4.860 4.740 -0.000 0.000 0.189 87 N C 0.591 176.138 175.510 0.061 0.000 1.113 87 N CA 0.136 53.214 53.050 0.048 0.000 0.858 87 N CB 0.771 39.284 38.487 0.044 0.000 0.970 87 N HN 0.368 nan 8.380 nan 0.000 0.471 88 G N 1.063 109.903 108.800 0.066 0.000 2.159 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 88 G C -0.524 174.434 174.900 0.098 0.000 0.977 88 G CA -0.185 44.957 45.100 0.069 0.000 0.652 88 G HN 0.275 nan 8.290 nan 0.000 0.531 89 D N -0.414 120.044 120.400 0.097 0.000 2.302 89 D HA 0.512 5.151 4.640 -0.000 0.000 0.248 89 D C 1.446 177.823 176.300 0.128 0.000 1.094 89 D CA -0.249 53.818 54.000 0.112 0.000 0.897 89 D CB 1.469 42.315 40.800 0.075 0.000 1.200 89 D HN 0.125 nan 8.370 nan 0.000 0.429 90 L N 0.835 122.148 121.223 0.150 0.000 2.701 90 L HA 0.263 4.602 4.340 -0.000 0.000 0.238 90 L C 1.142 178.058 176.870 0.076 0.000 1.106 90 L CA 0.200 55.134 54.840 0.156 0.000 0.898 90 L CB 0.280 42.486 42.059 0.245 0.000 1.188 90 L HN 0.674 nan 8.230 nan 0.000 0.508 91 G N 0.973 109.798 108.800 0.041 0.000 2.483 91 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.521 91 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.521 91 G C -2.697 172.171 174.900 -0.054 0.000 1.278 91 G CA -0.593 44.499 45.100 -0.014 0.000 0.965 91 G HN -0.105 nan 8.290 nan 0.000 0.504 92 P HA 0.357 nan 4.420 nan 0.000 0.220 92 P C 1.000 178.185 177.300 -0.192 0.000 1.806 92 P CA 0.452 63.471 63.100 -0.135 0.000 0.976 92 P CB -0.146 31.465 31.700 -0.149 0.000 1.952 93 V N -0.877 118.922 119.914 -0.192 0.000 3.781 93 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 93 V C 1.628 177.538 176.094 -0.306 0.000 0.951 93 V CA -0.212 61.902 62.300 -0.309 0.000 0.896 93 V CB -1.260 30.409 31.823 -0.257 0.000 1.224 93 V HN 0.087 nan 8.190 nan 0.000 0.403 94 Y N 1.415 121.533 120.300 -0.303 0.000 1.931 94 Y HA -0.269 4.281 4.550 -0.000 0.000 0.240 94 Y C 2.828 178.349 175.900 -0.632 0.000 1.189 94 Y CA 2.871 60.610 58.100 -0.602 0.000 1.059 94 Y CB -1.870 35.869 38.460 -1.202 0.000 0.880 94 Y HN 0.753 nan 8.280 nan 0.000 0.507 95 G N -0.518 108.038 108.800 -0.407 0.000 2.599 95 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.219 95 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.219 95 G C 1.623 176.466 174.900 -0.096 0.000 1.193 95 G CA 1.843 46.768 45.100 -0.291 0.000 0.778 95 G HN 0.370 nan 8.290 nan 0.000 0.589 96 K N 0.052 120.385 120.400 -0.112 0.000 2.063 96 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 96 K C 2.659 179.300 176.600 0.069 0.000 1.048 96 K CA 1.580 57.843 56.287 -0.040 0.000 0.928 96 K CB -0.254 32.198 32.500 -0.080 0.000 0.713 96 K HN 0.285 nan 8.250 nan 0.000 0.442 97 Q N -0.632 119.226 119.800 0.096 0.000 2.016 97 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 97 Q C 2.070 178.360 176.000 0.483 0.000 0.978 97 Q CA 1.453 57.418 55.803 0.270 0.000 0.833 97 Q CB -0.713 28.179 28.738 0.256 0.000 0.895 97 Q HN 0.400 nan 8.270 nan 0.000 0.427 98 W N 1.497 122.906 121.300 0.181 0.000 2.304 98 W HA -0.168 4.492 4.660 -0.000 0.000 0.315 98 W C 2.135 178.760 176.519 0.176 0.000 1.233 98 W CA 1.164 58.632 57.345 0.205 0.000 1.261 98 W CB -0.323 29.265 29.460 0.212 0.000 1.150 98 W HN 0.153 nan 8.180 nan 0.000 0.494 99 R N -1.439 119.281 120.500 0.367 0.000 2.282 99 R HA 0.339 4.679 4.340 -0.000 0.000 0.195 99 R C 0.427 176.814 176.300 0.145 0.000 0.909 99 R CA 0.909 57.132 56.100 0.204 0.000 1.039 99 R CB -0.140 30.213 30.300 0.088 0.000 1.015 99 R HN 0.034 nan 8.270 nan 0.000 0.513 100 A N 0.241 123.169 122.820 0.180 0.000 3.448 100 A HA 0.117 4.437 4.320 -0.000 0.000 0.232 100 A C -1.133 176.643 177.584 0.320 0.000 1.018 100 A CA -0.665 51.485 52.037 0.189 0.000 0.996 100 A CB -0.144 18.857 19.000 0.002 0.000 1.283 100 A HN 0.286 nan 8.150 nan 0.000 0.586 101 W N 3.748 125.130 121.300 0.137 0.000 2.489 101 W HA 0.278 4.938 4.660 -0.000 0.000 0.327 101 W C -2.891 173.695 176.519 0.112 0.000 1.436 101 W CA -1.484 55.926 57.345 0.108 0.000 1.315 101 W CB 0.774 30.282 29.460 0.080 0.000 1.373 101 W HN 0.326 nan 8.180 nan 0.000 0.557 102 P HA 0.050 nan 4.420 nan 0.000 0.287 102 P C 0.147 177.559 177.300 0.187 0.000 1.294 102 P CA 0.076 63.248 63.100 0.120 0.000 0.776 102 P CB 1.102 32.815 31.700 0.020 0.000 0.889 103 T N 1.546 116.182 114.554 0.136 0.000 2.828 103 T HA 0.240 4.589 4.350 -0.000 0.000 0.290 103 T C -1.103 173.628 174.700 0.051 0.000 1.019 103 T CA -1.546 60.640 62.100 0.144 0.000 1.031 103 T CB -0.015 68.892 68.868 0.064 0.000 1.001 103 T HN 0.268 nan 8.240 nan 0.000 0.531 104 P HA 0.055 nan 4.420 nan 0.000 0.234 104 P C 0.320 177.620 177.300 0.000 0.000 1.167 104 P CA 0.765 63.879 63.100 0.024 0.000 0.763 104 P CB 0.055 31.776 31.700 0.036 0.000 0.835 105 D N -0.974 119.423 120.400 -0.006 0.000 2.424 105 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 105 D C 1.524 177.799 176.300 -0.042 0.000 1.150 105 D CA 0.372 54.362 54.000 -0.017 0.000 0.831 105 D CB -0.304 40.492 40.800 -0.007 0.000 0.981 105 D HN 0.119 nan 8.370 nan 0.000 0.500 106 G N 0.945 109.697 108.800 -0.080 0.000 2.336 106 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.233 106 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.233 106 G C 0.691 175.440 174.900 -0.253 0.000 1.053 106 G CA 0.117 45.133 45.100 -0.140 0.000 0.625 106 G HN 0.485 nan 8.290 nan 0.000 0.511 107 R N 1.304 121.715 120.500 -0.148 0.000 2.623 107 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 107 R C -0.315 175.871 176.300 -0.190 0.000 1.043 107 R CA -0.072 55.962 56.100 -0.111 0.000 1.083 107 R CB 0.103 30.387 30.300 -0.026 0.000 0.974 107 R HN 0.430 nan 8.270 nan 0.000 0.436 108 H N 4.548 123.658 119.070 0.068 0.000 2.459 108 H HA 0.268 4.824 4.556 -0.000 0.000 0.332 108 H C -0.248 175.134 175.328 0.090 0.000 1.094 108 H CA -0.624 55.479 56.048 0.092 0.000 1.224 108 H CB 1.330 31.131 29.762 0.066 0.000 1.449 108 H HN 0.325 nan 8.280 nan 0.000 0.484 109 I N 2.825 123.540 120.570 0.242 0.000 2.312 109 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 109 I C 0.673 176.888 176.117 0.163 0.000 1.008 109 I CA -0.599 60.789 61.300 0.148 0.000 1.226 109 I CB 0.867 38.898 38.000 0.053 0.000 1.371 109 I HN 0.485 nan 8.210 nan 0.000 0.468 110 D N 6.354 126.827 120.400 0.120 0.000 2.494 110 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 110 D C 1.137 177.506 176.300 0.116 0.000 1.153 110 D CA -0.105 53.972 54.000 0.129 0.000 0.954 110 D CB 0.711 41.575 40.800 0.107 0.000 1.034 110 D HN 0.456 nan 8.370 nan 0.000 0.518 111 Q N 2.227 122.095 119.800 0.112 0.000 2.112 111 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 111 Q C 1.776 177.804 176.000 0.047 0.000 0.987 111 Q CA 0.980 56.802 55.803 0.031 0.000 0.858 111 Q CB 0.287 29.015 28.738 -0.017 0.000 0.905 111 Q HN 0.571 nan 8.270 nan 0.000 0.420 112 I N 0.942 121.599 120.570 0.145 0.000 2.127 112 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 112 I C 2.741 178.946 176.117 0.147 0.000 1.075 112 I CA 2.196 63.603 61.300 0.180 0.000 1.334 112 I CB -1.848 36.401 38.000 0.414 0.000 1.040 112 I HN 0.387 nan 8.210 nan 0.000 0.405 113 T N -2.267 112.427 114.554 0.233 0.000 2.995 113 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 113 T C 1.790 176.527 174.700 0.061 0.000 1.091 113 T CA 1.679 63.878 62.100 0.164 0.000 1.128 113 T CB -0.603 68.404 68.868 0.231 0.000 0.891 113 T HN 0.247 nan 8.240 nan 0.000 0.492 114 T N 1.752 116.333 114.554 0.045 0.000 2.674 114 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 114 T C 2.066 176.751 174.700 -0.025 0.000 1.039 114 T CA 1.324 63.425 62.100 0.002 0.000 1.150 114 T CB -0.666 68.191 68.868 -0.019 0.000 0.864 114 T HN 0.243 nan 8.240 nan 0.000 0.427 115 V N 1.445 121.337 119.914 -0.037 0.000 2.287 115 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 115 V C 2.525 178.548 176.094 -0.117 0.000 1.053 115 V CA 1.558 63.816 62.300 -0.071 0.000 1.027 115 V CB -0.659 31.121 31.823 -0.071 0.000 0.646 115 V HN 0.406 nan 8.190 nan 0.000 0.447 116 L N -0.150 121.002 121.223 -0.117 0.000 2.042 116 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 116 L C 2.245 179.066 176.870 -0.081 0.000 1.076 116 L CA 2.269 57.033 54.840 -0.126 0.000 0.749 116 L CB -0.668 41.325 42.059 -0.110 0.000 0.893 116 L HN 0.457 nan 8.230 nan 0.000 0.432 117 N N -1.299 117.373 118.700 -0.047 0.000 2.244 117 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 117 N C 1.798 177.285 175.510 -0.038 0.000 1.016 117 N CA 0.675 53.706 53.050 -0.032 0.000 0.866 117 N CB 0.045 38.525 38.487 -0.012 0.000 0.980 117 N HN 0.440 nan 8.380 nan 0.000 0.430 118 Q N 0.721 120.494 119.800 -0.044 0.000 2.046 118 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 118 Q C 2.136 178.107 176.000 -0.047 0.000 0.975 118 Q CA 0.898 56.677 55.803 -0.039 0.000 0.836 118 Q CB -0.074 28.644 28.738 -0.033 0.000 0.896 118 Q HN 0.391 nan 8.270 nan 0.000 0.428 119 L N 0.674 121.856 121.223 -0.068 0.000 2.042 119 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 119 L C 2.252 179.084 176.870 -0.062 0.000 1.076 119 L CA 1.385 56.181 54.840 -0.075 0.000 0.749 119 L CB -0.288 41.697 42.059 -0.124 0.000 0.893 119 L HN 0.164 nan 8.230 nan 0.000 0.432 120 K N -0.149 120.216 120.400 -0.059 0.000 2.167 120 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 120 K C 1.000 177.578 176.600 -0.036 0.000 1.052 120 K CA 1.194 57.454 56.287 -0.046 0.000 0.956 120 K CB 0.012 32.486 32.500 -0.042 0.000 0.735 120 K HN 0.290 nan 8.250 nan 0.000 0.451 121 N N 0.186 118.866 118.700 -0.034 0.000 2.204 121 N HA 0.003 4.743 4.740 -0.000 0.000 0.219 121 N C -0.935 174.558 175.510 -0.029 0.000 1.151 121 N CA 0.136 53.169 53.050 -0.028 0.000 0.867 121 N CB 1.083 39.557 38.487 -0.022 0.000 1.043 121 N HN 0.015 nan 8.380 nan 0.000 0.516 122 D N -0.898 119.481 120.400 -0.034 0.000 4.239 122 D HA 0.031 4.670 4.640 -0.000 0.000 0.242 122 D C -2.157 174.117 176.300 -0.043 0.000 1.453 122 D CA -0.744 53.235 54.000 -0.035 0.000 0.841 122 D CB 0.404 41.187 40.800 -0.029 0.000 1.362 122 D HN -0.088 nan 8.370 nan 0.000 0.855 123 P HA -0.102 nan 4.420 nan 0.000 0.224 123 P C 0.476 177.717 177.300 -0.100 0.000 1.142 123 P CA 0.860 63.917 63.100 -0.071 0.000 0.778 123 P CB 0.460 32.116 31.700 -0.074 0.000 0.764 124 D N -0.681 119.668 120.400 -0.084 0.000 2.346 124 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 124 D C 0.945 177.210 176.300 -0.059 0.000 1.001 124 D CA 0.336 54.278 54.000 -0.097 0.000 0.871 124 D CB -0.155 40.602 40.800 -0.071 0.000 0.943 124 D HN 0.137 nan 8.370 nan 0.000 0.518 125 S N 0.516 116.195 115.700 -0.036 0.000 2.561 125 S HA -0.068 4.402 4.470 -0.000 0.000 0.294 125 S C 1.008 175.614 174.600 0.010 0.000 1.294 125 S CA 0.077 58.270 58.200 -0.013 0.000 1.055 125 S CB 0.574 63.767 63.200 -0.012 0.000 0.819 125 S HN 0.088 nan 8.310 nan 0.000 0.503 126 R N 1.883 122.397 120.500 0.023 0.000 2.427 126 R HA 0.205 4.545 4.340 -0.000 0.000 0.262 126 R C 1.462 177.787 176.300 0.041 0.000 0.943 126 R CA 0.025 56.157 56.100 0.053 0.000 1.081 126 R CB 0.117 30.449 30.300 0.054 0.000 1.166 126 R HN 0.703 nan 8.270 nan 0.000 0.534 127 R N 0.863 121.374 120.500 0.018 0.000 2.546 127 R HA 0.223 4.563 4.340 -0.000 0.000 0.320 127 R C -0.400 175.887 176.300 -0.022 0.000 1.021 127 R CA -0.159 55.938 56.100 -0.004 0.000 1.088 127 R CB 0.296 30.586 30.300 -0.016 0.000 1.278 127 R HN 0.069 nan 8.270 nan 0.000 0.557 128 I N 2.593 123.171 120.570 0.013 0.000 2.453 128 I HA 0.144 4.314 4.170 -0.000 0.000 0.300 128 I C -0.503 175.611 176.117 -0.005 0.000 1.159 128 I CA 0.284 61.605 61.300 0.035 0.000 1.379 128 I CB 0.080 38.151 38.000 0.119 0.000 1.460 128 I HN 0.199 nan 8.210 nan 0.000 0.601 129 I N 5.651 126.136 120.570 -0.141 0.000 2.769 129 I HA 0.439 4.608 4.170 -0.000 0.000 0.298 129 I C -0.649 175.148 176.117 -0.534 0.000 1.128 129 I CA -0.746 60.321 61.300 -0.388 0.000 1.031 129 I CB 2.630 40.365 38.000 -0.442 0.000 1.235 129 I HN -0.020 nan 8.210 nan 0.000 0.423 130 V N 3.309 122.656 119.914 -0.946 0.000 2.540 130 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 130 V C -0.482 175.051 176.094 -0.934 0.000 1.035 130 V CA -0.523 61.202 62.300 -0.957 0.000 0.873 130 V CB 1.812 32.808 31.823 -1.379 0.000 0.992 130 V HN 0.729 nan 8.190 nan 0.000 0.428 131 S N 2.874 118.350 115.700 -0.374 0.000 2.532 131 S HA 0.728 5.198 4.470 -0.000 0.000 0.299 131 S C 0.475 175.352 174.600 0.462 0.000 1.105 131 S CA 0.230 58.449 58.200 0.031 0.000 1.018 131 S CB 1.901 65.200 63.200 0.165 0.000 1.021 131 S HN 1.036 nan 8.310 nan 0.000 0.483 132 A N 4.413 127.579 122.820 0.577 0.000 2.348 132 A HA 0.269 4.589 4.320 -0.000 0.000 0.224 132 A C 0.373 178.191 177.584 0.390 0.000 1.227 132 A CA -0.449 51.904 52.037 0.528 0.000 0.885 132 A CB 0.022 19.357 19.000 0.557 0.000 0.933 132 A HN 0.845 nan 8.150 nan 0.000 0.506 133 W N 1.943 123.448 121.300 0.342 0.000 2.085 133 W HA 0.270 4.930 4.660 -0.000 0.000 0.392 133 W C -0.451 176.211 176.519 0.237 0.000 0.862 133 W CA -0.582 56.901 57.345 0.231 0.000 1.542 133 W CB -0.226 29.388 29.460 0.257 0.000 1.672 133 W HN 0.407 nan 8.180 nan 0.000 0.309 134 N N 3.418 121.946 118.700 -0.286 0.000 2.767 134 N HA 0.092 4.832 4.740 -0.000 0.000 0.238 134 N C 1.106 176.330 175.510 -0.476 0.000 1.083 134 N CA -0.274 52.418 53.050 -0.596 0.000 0.964 134 N CB 0.791 38.503 38.487 -1.293 0.000 1.252 134 N HN 0.058 nan 8.380 nan 0.000 0.512 135 V N 2.844 122.604 119.914 -0.257 0.000 2.250 135 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 135 V C 2.343 178.312 176.094 -0.208 0.000 1.065 135 V CA 2.281 64.448 62.300 -0.222 0.000 1.039 135 V CB -0.966 30.878 31.823 0.035 0.000 0.647 135 V HN 0.783 nan 8.190 nan 0.000 0.446 136 G N -1.006 107.700 108.800 -0.157 0.000 2.653 136 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 136 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 136 G C 1.049 175.831 174.900 -0.197 0.000 1.138 136 G CA 0.695 45.711 45.100 -0.141 0.000 0.782 136 G HN 0.685 nan 8.290 nan 0.000 0.535 137 E N -0.791 119.239 120.200 -0.284 0.000 2.676 137 E HA 0.142 4.492 4.350 -0.000 0.000 0.225 137 E C 1.330 177.761 176.600 -0.283 0.000 0.944 137 E CA -0.577 55.659 56.400 -0.273 0.000 1.156 137 E CB 0.296 29.799 29.700 -0.329 0.000 1.117 137 E HN 0.092 nan 8.360 nan 0.000 0.523 138 L N 2.629 123.654 121.223 -0.329 0.000 2.013 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 138 L C 2.077 178.821 176.870 -0.210 0.000 1.073 138 L CA 2.252 56.886 54.840 -0.344 0.000 0.753 138 L CB -0.948 40.876 42.059 -0.392 0.000 0.890 138 L HN 0.314 nan 8.230 nan 0.000 0.432 139 D N -1.260 119.049 120.400 -0.151 0.000 2.378 139 D HA -0.187 4.453 4.640 -0.000 0.000 0.222 139 D C 1.650 177.901 176.300 -0.081 0.000 0.980 139 D CA 0.859 54.803 54.000 -0.093 0.000 0.907 139 D CB -0.205 40.555 40.800 -0.066 0.000 0.899 139 D HN 0.319 nan 8.370 nan 0.000 0.527 140 K N -0.720 119.617 120.400 -0.106 0.000 2.323 140 K HA 0.172 4.491 4.320 -0.000 0.000 0.197 140 K C 0.907 177.461 176.600 -0.076 0.000 1.043 140 K CA 0.010 56.248 56.287 -0.083 0.000 0.997 140 K CB 0.234 32.677 32.500 -0.096 0.000 0.807 140 K HN 0.212 nan 8.250 nan 0.000 0.497 141 M N 0.222 119.756 119.600 -0.109 0.000 2.240 141 M HA 0.089 4.569 4.480 -0.000 0.000 0.333 141 M C 1.150 177.429 176.300 -0.035 0.000 1.110 141 M CA -0.120 55.121 55.300 -0.099 0.000 1.173 141 M CB 1.045 33.539 32.600 -0.177 0.000 1.458 141 M HN 0.022 nan 8.290 nan 0.000 0.458 142 A N 2.836 125.664 122.820 0.014 0.000 2.072 142 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 142 A C 0.312 177.950 177.584 0.091 0.000 1.156 142 A CA 0.726 52.816 52.037 0.088 0.000 0.701 142 A CB -0.233 18.864 19.000 0.162 0.000 0.816 142 A HN 0.692 nan 8.150 nan 0.000 0.458 143 L N -5.406 115.822 121.223 0.008 0.000 2.556 143 L HA 0.837 5.177 4.340 -0.000 0.000 0.257 143 L C -0.421 176.392 176.870 -0.095 0.000 0.955 143 L CA -0.996 53.825 54.840 -0.031 0.000 0.850 143 L CB 1.080 43.076 42.059 -0.106 0.000 1.398 143 L HN 0.052 nan 8.230 nan 0.000 0.412 144 A N 1.303 124.093 122.820 -0.050 0.000 2.354 144 A HA 0.847 5.167 4.320 -0.000 0.000 0.269 144 A C -2.349 175.233 177.584 -0.004 0.000 1.109 144 A CA -1.436 50.563 52.037 -0.063 0.000 0.800 144 A CB -0.362 18.688 19.000 0.084 0.000 1.045 144 A HN 0.682 nan 8.150 nan 0.000 0.489 145 P HA 0.098 nan 4.420 nan 0.000 0.261 145 P C 0.177 177.650 177.300 0.287 0.000 1.183 145 P CA -0.122 62.943 63.100 -0.059 0.000 0.761 145 P CB 0.417 32.125 31.700 0.014 0.000 0.785 146 C N 1.683 121.156 119.300 0.288 0.000 2.602 146 C HA -0.002 4.457 4.460 -0.000 0.000 0.282 146 C C 1.125 176.322 174.990 0.345 0.000 1.313 146 C CA 0.393 59.597 59.018 0.311 0.000 1.699 146 C CB -1.688 26.259 27.740 0.345 0.000 2.124 146 C HN 0.675 nan 8.230 nan 0.000 0.509 147 H N -0.224 119.132 119.070 0.477 0.000 2.908 147 H HA 0.614 5.170 4.556 -0.000 0.000 0.269 147 H C 0.322 176.022 175.328 0.620 0.000 1.303 147 H CA 0.193 56.493 56.048 0.421 0.000 1.341 147 H CB 0.209 30.215 29.762 0.407 0.000 1.519 147 H HN 0.261 nan 8.280 nan 0.000 0.505 148 A N 3.358 126.506 122.820 0.547 0.000 2.390 148 A HA 0.273 4.593 4.320 -0.000 0.000 0.232 148 A C -0.298 177.712 177.584 0.710 0.000 1.233 148 A CA -0.140 52.274 52.037 0.628 0.000 0.907 148 A CB 0.033 19.394 19.000 0.602 0.000 0.967 148 A HN 0.601 nan 8.150 nan 0.000 0.512 149 F N 0.290 120.513 119.950 0.457 0.000 2.639 149 F HA 0.520 5.047 4.527 -0.000 0.000 0.326 149 F C -1.857 174.131 175.800 0.314 0.000 1.150 149 F CA -1.746 56.430 58.000 0.293 0.000 1.057 149 F CB 1.121 40.219 39.000 0.163 0.000 1.300 149 F HN 0.156 nan 8.300 nan 0.000 0.486 150 F N 3.121 122.988 119.950 -0.138 0.000 2.613 150 F HA 0.731 5.258 4.527 -0.000 0.000 0.310 150 F C -1.458 174.131 175.800 -0.352 0.000 1.085 150 F CA -0.927 56.978 58.000 -0.159 0.000 0.945 150 F CB 1.745 40.656 39.000 -0.148 0.000 1.298 150 F HN 0.586 nan 8.300 nan 0.000 0.455 151 Q N 1.527 121.248 119.800 -0.132 0.000 2.394 151 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 151 Q C -2.197 173.679 176.000 -0.206 0.000 1.089 151 Q CA -0.787 54.912 55.803 -0.174 0.000 0.812 151 Q CB 2.360 31.096 28.738 -0.005 0.000 1.353 151 Q HN 0.709 nan 8.270 nan 0.000 0.438 152 F N 2.126 122.151 119.950 0.124 0.000 2.480 152 F HA 0.491 5.018 4.527 -0.000 0.000 0.329 152 F C -0.752 175.164 175.800 0.194 0.000 1.091 152 F CA -0.534 57.564 58.000 0.163 0.000 0.972 152 F CB 1.385 40.451 39.000 0.110 0.000 1.150 152 F HN 0.474 nan 8.300 nan 0.000 0.467 153 Y N 2.099 122.547 120.300 0.247 0.000 2.492 153 Y HA 0.772 5.322 4.550 -0.000 0.000 0.346 153 Y C -1.904 174.070 175.900 0.123 0.000 0.997 153 Y CA -1.208 56.976 58.100 0.140 0.000 1.025 153 Y CB 1.701 40.218 38.460 0.094 0.000 1.263 153 Y HN 0.345 nan 8.280 nan 0.000 0.454 154 V N 4.221 123.934 119.914 -0.335 0.000 2.656 154 V HA 0.980 5.100 4.120 -0.000 0.000 0.307 154 V C -0.886 174.953 176.094 -0.425 0.000 1.051 154 V CA -0.294 61.876 62.300 -0.217 0.000 0.893 154 V CB 1.282 33.030 31.823 -0.124 0.000 0.999 154 V HN 1.051 nan 8.190 nan 0.000 0.426 155 A N 2.500 125.244 122.820 -0.126 0.000 2.565 155 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 155 A C -0.569 177.033 177.584 0.030 0.000 1.062 155 A CA -0.467 51.534 52.037 -0.059 0.000 0.723 155 A CB 1.106 20.145 19.000 0.065 0.000 1.282 155 A HN 0.888 nan 8.150 nan 0.000 0.400 156 D N 1.412 121.819 120.400 0.013 0.000 2.689 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 156 D C 1.162 177.477 176.300 0.024 0.000 1.148 156 D CA 2.566 56.581 54.000 0.024 0.000 0.656 156 D CB -1.323 39.502 40.800 0.043 0.000 1.050 156 D HN 2.292 nan 8.370 nan 0.000 0.426 157 G N -0.195 108.610 108.800 0.010 0.000 2.180 157 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.263 157 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.263 157 G C 0.209 175.124 174.900 0.026 0.000 0.989 157 G CA 1.054 46.160 45.100 0.011 0.000 0.692 157 G HN 0.503 nan 8.290 nan 0.000 0.526 158 K N -0.365 120.063 120.400 0.046 0.000 2.274 158 K HA 0.584 4.904 4.320 -0.000 0.000 0.262 158 K C -0.462 176.198 176.600 0.100 0.000 0.961 158 K CA -1.048 55.281 56.287 0.069 0.000 0.833 158 K CB 2.315 34.867 32.500 0.087 0.000 1.102 158 K HN 0.105 nan 8.250 nan 0.000 0.436 159 L N 1.879 123.159 121.223 0.095 0.000 2.305 159 L HA 0.277 4.616 4.340 -0.000 0.000 0.281 159 L C -0.641 176.358 176.870 0.216 0.000 1.085 159 L CA 0.590 55.517 54.840 0.144 0.000 0.813 159 L CB 1.272 43.389 42.059 0.096 0.000 1.157 159 L HN 0.503 nan 8.230 nan 0.000 0.436 160 S N 3.491 119.380 115.700 0.314 0.000 2.599 160 S HA 0.733 5.203 4.470 -0.000 0.000 0.294 160 S C -1.447 173.365 174.600 0.353 0.000 1.094 160 S CA -0.601 57.783 58.200 0.306 0.000 0.931 160 S CB 1.622 64.972 63.200 0.250 0.000 1.093 160 S HN 0.883 nan 8.310 nan 0.000 0.488 161 C N 2.430 121.897 119.300 0.278 0.000 2.686 161 C HA 0.710 5.169 4.460 -0.000 0.000 0.318 161 C C -1.304 173.794 174.990 0.180 0.000 1.160 161 C CA -0.311 58.792 59.018 0.142 0.000 1.396 161 C CB 1.024 28.805 27.740 0.068 0.000 1.924 161 C HN 0.969 nan 8.230 nan 0.000 0.471 162 Q N 3.587 123.423 119.800 0.061 0.000 2.340 162 Q HA 0.706 5.046 4.340 -0.000 0.000 0.268 162 Q C -1.657 174.391 176.000 0.079 0.000 1.031 162 Q CA -0.653 55.163 55.803 0.023 0.000 0.804 162 Q CB 1.830 30.551 28.738 -0.029 0.000 1.286 162 Q HN 0.820 nan 8.270 nan 0.000 0.448 163 L N 4.238 125.477 121.223 0.027 0.000 2.317 163 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 163 L C -1.864 174.941 176.870 -0.109 0.000 1.024 163 L CA -0.454 54.385 54.840 -0.001 0.000 0.810 163 L CB 1.335 43.324 42.059 -0.117 0.000 1.240 163 L HN 0.693 nan 8.230 nan 0.000 0.427 164 Y N 4.186 124.454 120.300 -0.054 0.000 2.491 164 Y HA 0.415 4.964 4.550 -0.000 0.000 0.334 164 Y C -0.288 175.548 175.900 -0.107 0.000 0.969 164 Y CA -0.264 57.737 58.100 -0.164 0.000 1.241 164 Y CB 0.753 39.160 38.460 -0.089 0.000 1.105 164 Y HN 0.709 nan 8.280 nan 0.000 0.503 165 Q N 5.574 124.982 119.800 -0.654 0.000 2.406 165 Q HA 0.188 4.527 4.340 -0.000 0.000 0.242 165 Q C 1.058 176.780 176.000 -0.463 0.000 1.036 165 Q CA -0.563 55.070 55.803 -0.284 0.000 0.904 165 Q CB 0.686 29.424 28.738 0.000 0.000 1.244 165 Q HN 0.913 nan 8.270 nan 0.000 0.478 166 R N 1.214 121.576 120.500 -0.230 0.000 2.152 166 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 166 R C 0.434 176.732 176.300 -0.003 0.000 1.117 166 R CA 0.980 56.995 56.100 -0.141 0.000 0.981 166 R CB 0.101 30.386 30.300 -0.025 0.000 0.870 166 R HN 0.259 nan 8.270 nan 0.000 0.451 167 S N -1.547 114.207 115.700 0.090 0.000 2.549 167 S HA 0.622 5.092 4.470 -0.000 0.000 0.280 167 S C -1.758 172.960 174.600 0.197 0.000 1.109 167 S CA -0.533 57.788 58.200 0.202 0.000 0.905 167 S CB 1.857 65.224 63.200 0.278 0.000 1.081 167 S HN 0.385 nan 8.310 nan 0.000 0.477 168 C N 4.102 123.450 119.300 0.080 0.000 2.705 168 C HA 0.480 4.940 4.460 -0.000 0.000 0.369 168 C C -1.196 173.523 174.990 -0.452 0.000 1.069 168 C CA -0.698 58.315 59.018 -0.008 0.000 1.260 168 C CB 0.662 28.543 27.740 0.235 0.000 1.764 168 C HN 0.952 nan 8.230 nan 0.000 0.469 169 D N 4.617 124.978 120.400 -0.065 0.000 2.435 169 D HA 0.113 4.753 4.640 -0.000 0.000 0.230 169 D C 1.332 177.701 176.300 0.115 0.000 1.215 169 D CA 0.264 54.332 54.000 0.113 0.000 0.947 169 D CB 1.147 42.227 40.800 0.466 0.000 1.048 169 D HN 0.527 nan 8.370 nan 0.000 0.512 170 V N 4.416 124.326 119.914 -0.007 0.000 2.277 170 V HA -0.293 3.826 4.120 -0.000 0.000 0.253 170 V C 2.008 178.213 176.094 0.184 0.000 1.067 170 V CA 1.829 64.132 62.300 0.005 0.000 1.047 170 V CB -0.749 31.011 31.823 -0.105 0.000 0.649 170 V HN 0.566 nan 8.190 nan 0.000 0.447 171 F N -0.774 119.280 119.950 0.172 0.000 2.118 171 F HA -0.016 4.511 4.527 -0.000 0.000 0.293 171 F C 1.973 177.856 175.800 0.139 0.000 1.102 171 F CA 1.507 59.617 58.000 0.184 0.000 1.247 171 F CB -0.125 38.934 39.000 0.098 0.000 1.017 171 F HN 0.033 nan 8.300 nan 0.000 0.475 172 L N 0.108 121.481 121.223 0.251 0.000 2.102 172 L HA 0.209 4.549 4.340 -0.000 0.000 0.202 172 L C 2.458 179.361 176.870 0.055 0.000 1.076 172 L CA 2.101 57.002 54.840 0.102 0.000 0.761 172 L CB -1.326 40.904 42.059 0.285 0.000 0.921 172 L HN 0.261 nan 8.230 nan 0.000 0.444 173 G N -1.690 107.194 108.800 0.140 0.000 2.545 173 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.212 173 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.212 173 G C 1.494 176.478 174.900 0.140 0.000 1.144 173 G CA 0.456 45.631 45.100 0.125 0.000 0.813 173 G HN 0.268 nan 8.290 nan 0.000 0.531 174 L N 1.745 123.028 121.223 0.100 0.000 2.012 174 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 174 L C -0.040 176.797 176.870 -0.055 0.000 1.073 174 L CA 1.966 56.815 54.840 0.015 0.000 0.748 174 L CB -1.003 41.053 42.059 -0.004 0.000 0.891 174 L HN 0.057 nan 8.230 nan 0.000 0.431 175 P HA -0.203 nan 4.420 nan 0.000 0.216 175 P C 1.599 178.814 177.300 -0.142 0.000 1.150 175 P CA 1.540 64.473 63.100 -0.278 0.000 0.843 175 P CB -0.149 31.343 31.700 -0.347 0.000 0.787 176 F N 0.194 120.049 119.950 -0.158 0.000 2.084 176 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 176 F C 2.153 177.896 175.800 -0.095 0.000 1.111 176 F CA 1.570 59.506 58.000 -0.106 0.000 1.224 176 F CB -0.826 38.151 39.000 -0.039 0.000 0.991 176 F HN -0.125 nan 8.300 nan 0.000 0.471 177 N N 0.669 119.479 118.700 0.184 0.000 2.061 177 N HA -0.221 4.518 4.740 -0.000 0.000 0.193 177 N C 2.083 177.635 175.510 0.069 0.000 1.030 177 N CA 2.024 55.171 53.050 0.162 0.000 0.856 177 N CB -0.633 38.005 38.487 0.253 0.000 1.023 177 N HN 0.317 nan 8.380 nan 0.000 0.424 178 I N 1.325 121.856 120.570 -0.065 0.000 2.179 178 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 178 I C 2.450 178.300 176.117 -0.446 0.000 1.088 178 I CA 1.112 62.310 61.300 -0.170 0.000 1.357 178 I CB -0.392 37.395 38.000 -0.356 0.000 1.051 178 I HN 0.066 nan 8.210 nan 0.000 0.409 179 A N -0.265 122.282 122.820 -0.455 0.000 1.933 179 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 179 A C 2.493 179.898 177.584 -0.298 0.000 1.175 179 A CA 2.133 53.847 52.037 -0.538 0.000 0.628 179 A CB -0.702 18.044 19.000 -0.422 0.000 0.814 179 A HN 0.406 nan 8.150 nan 0.000 0.444 180 S N -1.683 113.860 115.700 -0.261 0.000 2.348 180 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 180 S C 1.928 176.339 174.600 -0.314 0.000 1.033 180 S CA 1.604 59.657 58.200 -0.246 0.000 1.010 180 S CB -0.507 62.577 63.200 -0.194 0.000 0.891 180 S HN 0.601 nan 8.310 nan 0.000 0.442 181 Y N 1.549 121.614 120.300 -0.391 0.000 2.263 181 Y HA 0.146 4.695 4.550 -0.000 0.000 0.292 181 Y C 2.711 178.294 175.900 -0.529 0.000 1.130 181 Y CA 0.787 58.584 58.100 -0.505 0.000 1.179 181 Y CB -0.758 37.260 38.460 -0.736 0.000 0.998 181 Y HN 0.368 nan 8.280 nan 0.000 0.532 182 A N -0.265 122.231 122.820 -0.540 0.000 2.024 182 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 182 A C 2.247 179.939 177.584 0.180 0.000 1.164 182 A CA 1.353 53.210 52.037 -0.300 0.000 0.643 182 A CB -0.904 17.768 19.000 -0.547 0.000 0.806 182 A HN 0.533 nan 8.150 nan 0.000 0.451 183 L N -1.275 120.042 121.223 0.156 0.000 2.131 183 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 183 L C 2.416 179.301 176.870 0.024 0.000 1.087 183 L CA 1.000 55.936 54.840 0.160 0.000 0.767 183 L CB -0.171 41.840 42.059 -0.080 0.000 0.917 183 L HN 0.465 nan 8.230 nan 0.000 0.441 184 L N -0.770 120.416 121.223 -0.061 0.000 2.093 184 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 184 L C 2.271 179.174 176.870 0.054 0.000 1.085 184 L CA 1.556 56.369 54.840 -0.046 0.000 0.755 184 L CB -0.395 41.601 42.059 -0.106 0.000 0.904 184 L HN -0.038 nan 8.230 nan 0.000 0.435 185 V N -0.528 119.448 119.914 0.104 0.000 2.343 185 V HA -0.315 3.804 4.120 -0.000 0.000 0.247 185 V C 2.571 178.690 176.094 0.042 0.000 1.051 185 V CA 1.883 64.262 62.300 0.132 0.000 1.036 185 V CB -0.936 30.953 31.823 0.110 0.000 0.654 185 V HN 0.555 nan 8.190 nan 0.000 0.451 186 H N -0.613 118.495 119.070 0.063 0.000 2.321 186 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 186 H C 2.403 177.734 175.328 0.005 0.000 1.087 186 H CA 2.111 58.188 56.048 0.049 0.000 1.319 186 H CB -0.184 29.611 29.762 0.055 0.000 1.379 186 H HN 0.376 nan 8.280 nan 0.000 0.501 187 M N -0.382 119.254 119.600 0.060 0.000 2.117 187 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 187 M C 2.596 178.869 176.300 -0.045 0.000 1.065 187 M CA 1.457 56.678 55.300 -0.132 0.000 1.114 187 M CB -0.148 32.193 32.600 -0.431 0.000 1.361 187 M HN 0.171 nan 8.290 nan 0.000 0.408 188 M N -0.173 119.391 119.600 -0.061 0.000 2.099 188 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 188 M C 2.581 178.842 176.300 -0.064 0.000 1.067 188 M CA 1.771 57.005 55.300 -0.110 0.000 1.124 188 M CB -0.845 31.619 32.600 -0.225 0.000 1.353 188 M HN 0.393 nan 8.290 nan 0.000 0.410 189 A N -0.200 122.606 122.820 -0.023 0.000 1.917 189 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 189 A C 2.051 179.644 177.584 0.016 0.000 1.182 189 A CA 1.986 54.020 52.037 -0.005 0.000 0.633 189 A CB -0.922 18.077 19.000 -0.000 0.000 0.819 189 A HN 0.608 nan 8.150 nan 0.000 0.448 190 Q N -1.324 118.507 119.800 0.052 0.000 2.079 190 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 190 Q C 1.782 177.810 176.000 0.046 0.000 0.974 190 Q CA 1.299 57.144 55.803 0.070 0.000 0.840 190 Q CB -0.087 28.733 28.738 0.136 0.000 0.898 190 Q HN 0.603 nan 8.270 nan 0.000 0.430 191 Q N -1.187 118.640 119.800 0.046 0.000 2.515 191 Q HA -0.037 4.303 4.340 -0.000 0.000 0.212 191 Q C 0.893 176.877 176.000 -0.027 0.000 0.970 191 Q CA 0.484 56.292 55.803 0.009 0.000 0.941 191 Q CB 0.316 29.052 28.738 -0.002 0.000 0.998 191 Q HN 0.403 nan 8.270 nan 0.000 0.518 192 C N 0.026 119.309 119.300 -0.029 0.000 3.386 192 C HA 0.159 4.619 4.460 -0.000 0.000 0.279 192 C C 0.196 175.172 174.990 -0.024 0.000 1.508 192 C CA -0.711 58.284 59.018 -0.039 0.000 1.801 192 C CB 0.138 27.840 27.740 -0.063 0.000 2.798 192 C HN 0.409 nan 8.230 nan 0.000 0.605 193 D N 0.768 121.161 120.400 -0.011 0.000 3.039 193 D HA -0.162 4.478 4.640 -0.000 0.000 0.222 193 D C 0.017 176.316 176.300 -0.002 0.000 1.179 193 D CA 0.945 54.942 54.000 -0.005 0.000 0.880 193 D CB -0.974 39.820 40.800 -0.010 0.000 1.115 193 D HN 0.460 nan 8.370 nan 0.000 0.416 194 L N 0.194 121.416 121.223 -0.002 0.000 2.400 194 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 194 L C 1.157 178.036 176.870 0.015 0.000 1.061 194 L CA -0.581 54.261 54.840 0.003 0.000 0.799 194 L CB 0.939 42.996 42.059 -0.003 0.000 1.240 194 L HN -0.222 nan 8.230 nan 0.000 0.461 195 E N 0.403 120.615 120.200 0.020 0.000 2.250 195 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 195 E C -0.847 175.764 176.600 0.018 0.000 1.033 195 E CA -0.586 55.830 56.400 0.026 0.000 0.888 195 E CB 2.005 31.725 29.700 0.033 0.000 1.151 195 E HN 0.306 nan 8.360 nan 0.000 0.412 196 V N -0.835 119.075 119.914 -0.005 0.000 2.583 196 V HA 0.686 4.806 4.120 -0.000 0.000 0.287 196 V C 0.507 176.615 176.094 0.023 0.000 1.051 196 V CA 0.230 62.499 62.300 -0.050 0.000 1.010 196 V CB 0.949 32.628 31.823 -0.239 0.000 0.988 196 V HN 0.684 nan 8.190 nan 0.000 0.478 197 G N 3.278 112.116 108.800 0.063 0.000 3.410 197 G HA2 0.422 4.382 3.960 -0.000 0.000 0.189 197 G HA3 0.422 4.382 3.960 -0.000 0.000 0.189 197 G C -0.717 174.256 174.900 0.123 0.000 1.404 197 G CA -0.397 44.765 45.100 0.102 0.000 0.898 197 G HN 0.716 nan 8.290 nan 0.000 0.650 198 D N -0.211 120.274 120.400 0.142 0.000 2.181 198 D HA 0.464 5.104 4.640 -0.000 0.000 0.248 198 D C -1.423 175.022 176.300 0.242 0.000 1.020 198 D CA -0.205 53.889 54.000 0.157 0.000 0.891 198 D CB 2.408 43.252 40.800 0.074 0.000 1.187 198 D HN 0.069 nan 8.370 nan 0.000 0.443 199 F N 1.968 122.004 119.950 0.143 0.000 2.402 199 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 199 F C -1.235 174.686 175.800 0.202 0.000 1.123 199 F CA -0.950 57.152 58.000 0.169 0.000 1.021 199 F CB 0.914 40.031 39.000 0.195 0.000 1.160 199 F HN -0.024 nan 8.300 nan 0.000 0.451 200 V N 7.072 126.735 119.914 -0.418 0.000 2.347 200 V HA 0.134 4.254 4.120 -0.000 0.000 0.280 200 V C -1.078 174.626 176.094 -0.650 0.000 1.021 200 V CA -0.656 61.372 62.300 -0.454 0.000 0.847 200 V CB 1.105 32.794 31.823 -0.225 0.000 0.990 200 V HN 0.831 nan 8.190 nan 0.000 0.444 201 W N 4.962 125.832 121.300 -0.718 0.000 2.314 201 W HA 0.573 5.233 4.660 -0.000 0.000 0.310 201 W C -0.010 176.383 176.519 -0.211 0.000 1.075 201 W CA -0.155 56.919 57.345 -0.451 0.000 1.253 201 W CB 1.347 30.669 29.460 -0.229 0.000 1.238 201 W HN 0.511 nan 8.180 nan 0.000 0.440 202 T N 5.234 119.270 114.554 -0.862 0.000 2.770 202 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 202 T C 0.126 173.954 174.700 -1.452 0.000 0.988 202 T CA -0.379 61.227 62.100 -0.823 0.000 0.957 202 T CB 1.144 69.785 68.868 -0.379 0.000 0.930 202 T HN 0.565 nan 8.240 nan 0.000 0.443 203 G N 1.309 109.291 108.800 -1.364 0.000 2.400 203 G HA2 0.591 4.551 3.960 -0.000 0.000 0.333 203 G HA3 0.591 4.551 3.960 -0.000 0.000 0.333 203 G C 0.580 175.034 174.900 -0.743 0.000 1.143 203 G CA -0.577 43.817 45.100 -1.177 0.000 0.914 203 G HN 0.778 nan 8.290 nan 0.000 0.480 204 G N -0.095 108.316 108.800 -0.648 0.000 2.568 204 G HA2 0.121 4.081 3.960 -0.000 0.000 0.212 204 G HA3 0.121 4.081 3.960 -0.000 0.000 0.212 204 G C 0.049 174.922 174.900 -0.046 0.000 1.821 204 G CA 0.052 44.897 45.100 -0.426 0.000 0.904 204 G HN 0.557 nan 8.290 nan 0.000 0.566 205 D N 1.740 122.270 120.400 0.218 0.000 2.435 205 D HA 0.242 4.882 4.640 -0.000 0.000 0.230 205 D C -0.448 175.978 176.300 0.210 0.000 1.215 205 D CA 0.081 54.277 54.000 0.326 0.000 0.947 205 D CB -0.040 40.946 40.800 0.309 0.000 1.048 205 D HN -0.032 nan 8.370 nan 0.000 0.512 206 T N 5.416 120.046 114.554 0.126 0.000 2.738 206 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 206 T C 0.114 174.799 174.700 -0.026 0.000 0.962 206 T CA -0.598 61.505 62.100 0.005 0.000 0.972 206 T CB 0.539 69.444 68.868 0.062 0.000 0.928 206 T HN 0.408 nan 8.240 nan 0.000 0.474 207 H N 1.727 120.793 119.070 -0.007 0.000 2.894 207 H HA 0.735 5.291 4.556 -0.000 0.000 0.368 207 H C -1.708 173.556 175.328 -0.107 0.000 1.181 207 H CA -1.437 54.556 56.048 -0.091 0.000 1.146 207 H CB 1.438 31.088 29.762 -0.187 0.000 1.839 207 H HN 0.284 nan 8.280 nan 0.000 0.557 208 L N 2.072 123.304 121.223 0.016 0.000 2.349 208 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 208 L C -1.119 175.727 176.870 -0.041 0.000 0.996 208 L CA -0.622 54.240 54.840 0.037 0.000 0.825 208 L CB 0.949 43.020 42.059 0.020 0.000 1.243 208 L HN 0.526 nan 8.230 nan 0.000 0.412 209 Y N 1.675 121.971 120.300 -0.007 0.000 2.397 209 Y HA 0.030 4.580 4.550 -0.000 0.000 0.335 209 Y C 1.867 177.651 175.900 -0.192 0.000 1.213 209 Y CA 0.883 58.842 58.100 -0.235 0.000 1.391 209 Y CB 1.046 39.082 38.460 -0.707 0.000 1.293 209 Y HN 0.804 nan 8.280 nan 0.000 0.557 210 S N 0.415 116.149 115.700 0.057 0.000 2.400 210 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 210 S C 0.974 175.586 174.600 0.020 0.000 1.025 210 S CA 1.515 59.733 58.200 0.030 0.000 0.993 210 S CB -0.487 62.735 63.200 0.037 0.000 0.808 210 S HN 0.818 nan 8.310 nan 0.000 0.478 211 N N 0.342 119.041 118.700 -0.001 0.000 2.313 211 N HA 0.095 4.835 4.740 -0.000 0.000 0.207 211 N C 0.459 176.049 175.510 0.133 0.000 1.141 211 N CA 0.014 53.085 53.050 0.035 0.000 0.830 211 N CB -0.828 37.675 38.487 0.027 0.000 1.008 211 N HN 0.681 nan 8.380 nan 0.000 0.481 212 H N -0.942 118.094 119.070 -0.058 0.000 2.827 212 H HA 0.280 4.836 4.556 -0.000 0.000 0.269 212 H C 1.155 176.327 175.328 -0.261 0.000 1.031 212 H CA -0.448 55.460 56.048 -0.235 0.000 1.202 212 H CB 0.547 30.212 29.762 -0.162 0.000 1.511 212 H HN 0.019 nan 8.280 nan 0.000 0.517 213 M N 0.921 120.501 119.600 -0.033 0.000 2.082 213 M HA -0.189 4.290 4.480 -0.000 0.000 0.258 213 M C 1.303 177.511 176.300 -0.154 0.000 1.069 213 M CA 1.454 56.681 55.300 -0.122 0.000 1.102 213 M CB -0.550 32.037 32.600 -0.022 0.000 1.336 213 M HN 0.335 nan 8.290 nan 0.000 0.404 214 D N 0.222 120.606 120.400 -0.027 0.000 2.097 214 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 214 D C 2.134 178.414 176.300 -0.033 0.000 0.984 214 D CA 1.136 55.161 54.000 0.041 0.000 0.826 214 D CB -0.341 40.479 40.800 0.033 0.000 0.973 214 D HN 0.497 nan 8.370 nan 0.000 0.460 215 Q N 0.514 120.221 119.800 -0.156 0.000 2.291 215 Q HA -0.092 4.247 4.340 -0.000 0.000 0.206 215 Q C 1.847 177.776 176.000 -0.118 0.000 0.976 215 Q CA 0.996 56.675 55.803 -0.206 0.000 0.875 215 Q CB -0.973 27.416 28.738 -0.582 0.000 0.927 215 Q HN 0.193 nan 8.270 nan 0.000 0.450 216 T N 1.203 115.652 114.554 -0.176 0.000 2.770 216 T HA -0.077 4.273 4.350 -0.000 0.000 0.258 216 T C 1.602 176.266 174.700 -0.060 0.000 1.039 216 T CA 1.182 63.228 62.100 -0.089 0.000 1.143 216 T CB -0.280 68.467 68.868 -0.202 0.000 0.866 216 T HN 0.409 nan 8.240 nan 0.000 0.428 217 H N 0.865 119.947 119.070 0.020 0.000 2.390 217 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 217 H C 2.289 177.629 175.328 0.021 0.000 1.106 217 H CA 1.167 57.226 56.048 0.018 0.000 1.297 217 H CB -0.681 29.086 29.762 0.009 0.000 1.375 217 H HN 0.172 nan 8.280 nan 0.000 0.509 218 L N 1.099 122.401 121.223 0.133 0.000 1.976 218 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 218 L C 2.585 179.492 176.870 0.062 0.000 1.071 218 L CA 1.947 56.839 54.840 0.085 0.000 0.746 218 L CB -0.799 41.302 42.059 0.071 0.000 0.890 218 L HN 0.169 nan 8.230 nan 0.000 0.432 219 Q N -1.245 118.608 119.800 0.088 0.000 2.226 219 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 219 Q C 1.951 177.979 176.000 0.046 0.000 0.975 219 Q CA 1.255 57.104 55.803 0.076 0.000 0.866 219 Q CB -0.102 28.752 28.738 0.194 0.000 0.915 219 Q HN 0.472 nan 8.270 nan 0.000 0.440 220 L N 0.315 121.577 121.223 0.066 0.000 2.465 220 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 220 L C 2.043 178.936 176.870 0.039 0.000 1.145 220 L CA 1.519 56.393 54.840 0.057 0.000 0.834 220 L CB -0.131 41.972 42.059 0.073 0.000 0.944 220 L HN 0.324 nan 8.230 nan 0.000 0.451 221 S N -1.773 113.943 115.700 0.026 0.000 2.535 221 S HA 0.153 4.623 4.470 -0.000 0.000 0.214 221 S C 0.859 175.443 174.600 -0.028 0.000 0.980 221 S CA -0.506 57.702 58.200 0.013 0.000 0.907 221 S CB 0.016 63.231 63.200 0.025 0.000 0.790 221 S HN 0.236 nan 8.310 nan 0.000 0.510 222 R N 1.782 122.220 120.500 -0.104 0.000 2.349 222 R HA 0.406 4.746 4.340 -0.000 0.000 0.299 222 R C -0.522 175.683 176.300 -0.158 0.000 1.027 222 R CA -0.263 55.669 56.100 -0.280 0.000 0.958 222 R CB 0.769 30.640 30.300 -0.715 0.000 1.047 222 R HN 0.414 nan 8.270 nan 0.000 0.468 223 E N 3.467 123.661 120.200 -0.010 0.000 2.289 223 E HA 0.156 4.506 4.350 -0.000 0.000 0.278 223 E C -2.148 174.563 176.600 0.184 0.000 1.032 223 E CA -1.828 54.633 56.400 0.103 0.000 0.854 223 E CB 0.934 30.713 29.700 0.132 0.000 1.046 223 E HN 0.180 nan 8.360 nan 0.000 0.409 224 P HA 0.030 nan 4.420 nan 0.000 0.267 224 P C -0.773 176.604 177.300 0.128 0.000 1.209 224 P CA 0.414 63.593 63.100 0.131 0.000 0.763 224 P CB 0.589 32.352 31.700 0.105 0.000 0.816 225 R N 4.218 124.793 120.500 0.125 0.000 2.607 225 R HA 0.463 4.803 4.340 -0.000 0.000 0.261 225 R C -2.141 174.199 176.300 0.067 0.000 1.051 225 R CA -2.036 54.105 56.100 0.068 0.000 1.110 225 R CB -0.336 29.966 30.300 0.004 0.000 1.158 225 R HN 0.307 nan 8.270 nan 0.000 0.543 226 P HA -0.086 nan 4.420 nan 0.000 0.261 226 P C -0.757 176.598 177.300 0.091 0.000 1.173 226 P CA 0.083 63.222 63.100 0.065 0.000 0.760 226 P CB 0.309 32.037 31.700 0.048 0.000 0.783 227 L N 6.933 128.218 121.223 0.104 0.000 2.456 227 L HA 0.216 4.555 4.340 -0.000 0.000 0.272 227 L C -1.456 175.498 176.870 0.141 0.000 1.189 227 L CA -1.087 53.831 54.840 0.128 0.000 0.846 227 L CB -0.591 41.536 42.059 0.113 0.000 1.111 227 L HN 0.386 nan 8.230 nan 0.000 0.475 228 P HA 0.147 nan 4.420 nan 0.000 0.286 228 P C -1.202 176.170 177.300 0.120 0.000 1.293 228 P CA -0.508 62.686 63.100 0.157 0.000 0.770 228 P CB 0.768 32.577 31.700 0.180 0.000 1.206 229 K N 0.544 120.979 120.400 0.059 0.000 2.426 229 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 229 K C -0.407 176.138 176.600 -0.092 0.000 0.936 229 K CA -0.987 55.314 56.287 0.024 0.000 0.801 229 K CB 1.248 33.760 32.500 0.021 0.000 1.139 229 K HN 0.407 nan 8.250 nan 0.000 0.424 230 L N 4.402 125.513 121.223 -0.186 0.000 2.397 230 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 230 L C -0.586 176.120 176.870 -0.274 0.000 1.148 230 L CA -0.023 54.564 54.840 -0.420 0.000 0.825 230 L CB 0.394 41.961 42.059 -0.820 0.000 1.117 230 L HN 0.483 nan 8.230 nan 0.000 0.456 231 I N 6.742 127.168 120.570 -0.241 0.000 2.439 231 I HA 0.317 4.486 4.170 -0.000 0.000 0.285 231 I C -0.021 175.988 176.117 -0.179 0.000 1.021 231 I CA -0.424 60.776 61.300 -0.167 0.000 1.091 231 I CB 1.754 39.673 38.000 -0.135 0.000 1.242 231 I HN 0.465 nan 8.210 nan 0.000 0.439 232 I N 6.405 126.880 120.570 -0.159 0.000 2.306 232 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 232 I C 1.127 177.131 176.117 -0.188 0.000 1.036 232 I CA -0.374 60.801 61.300 -0.207 0.000 1.221 232 I CB 0.834 38.772 38.000 -0.104 0.000 1.385 232 I HN 0.459 nan 8.210 nan 0.000 0.472 233 K N 5.481 125.737 120.400 -0.240 0.000 2.505 233 K HA 0.150 4.470 4.320 -0.000 0.000 0.192 233 K C 0.398 176.887 176.600 -0.184 0.000 1.025 233 K CA 0.213 56.386 56.287 -0.189 0.000 1.086 233 K CB 0.180 32.566 32.500 -0.191 0.000 0.840 233 K HN 0.474 nan 8.250 nan 0.000 0.514 234 R N 0.657 121.032 120.500 -0.208 0.000 2.644 234 R HA 0.106 4.446 4.340 -0.000 0.000 0.257 234 R C -1.865 174.298 176.300 -0.228 0.000 1.082 234 R CA -0.624 55.353 56.100 -0.205 0.000 0.927 234 R CB 1.157 31.318 30.300 -0.232 0.000 1.258 234 R HN -0.151 nan 8.270 nan 0.000 0.459 235 K N 5.091 125.375 120.400 -0.195 0.000 2.357 235 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 235 K C -2.287 174.153 176.600 -0.267 0.000 1.069 235 K CA -1.741 54.429 56.287 -0.195 0.000 0.994 235 K CB 1.034 33.472 32.500 -0.102 0.000 1.411 235 K HN 0.326 nan 8.250 nan 0.000 0.450 236 P HA -0.056 nan 4.420 nan 0.000 0.271 236 P C 0.161 177.313 177.300 -0.247 0.000 1.238 236 P CA -0.024 62.827 63.100 -0.415 0.000 0.794 236 P CB 0.673 31.945 31.700 -0.714 0.000 0.959 237 E N 0.228 120.335 120.200 -0.155 0.000 2.418 237 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 237 E C 0.103 176.667 176.600 -0.061 0.000 1.026 237 E CA 0.616 56.965 56.400 -0.084 0.000 0.862 237 E CB -0.112 29.560 29.700 -0.047 0.000 0.799 237 E HN 0.371 nan 8.360 nan 0.000 0.518 238 S N -1.692 113.961 115.700 -0.077 0.000 2.643 238 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 238 S C 0.370 174.931 174.600 -0.065 0.000 1.166 238 S CA -0.528 57.634 58.200 -0.063 0.000 0.815 238 S CB -0.016 63.195 63.200 0.018 0.000 1.139 238 S HN 0.126 nan 8.310 nan 0.000 0.472 239 I N 0.169 120.598 120.570 -0.235 0.000 3.444 239 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 239 I C -0.016 176.018 176.117 -0.138 0.000 1.302 239 I CA 0.564 61.773 61.300 -0.152 0.000 1.368 239 I CB -0.247 37.504 38.000 -0.415 0.000 1.048 239 I HN 0.616 nan 8.210 nan 0.000 0.487 240 F N -0.397 119.684 119.950 0.219 0.000 2.678 240 F HA 0.178 4.705 4.527 -0.000 0.000 0.305 240 F C 1.199 177.098 175.800 0.165 0.000 1.090 240 F CA -0.294 57.818 58.000 0.187 0.000 1.272 240 F CB -0.122 38.952 39.000 0.122 0.000 1.060 240 F HN 0.039 nan 8.300 nan 0.000 0.576 241 D N -0.981 119.562 120.400 0.238 0.000 2.368 241 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 241 D C 0.042 176.366 176.300 0.041 0.000 1.112 241 D CA 0.170 54.233 54.000 0.105 0.000 0.834 241 D CB -0.104 40.692 40.800 -0.007 0.000 0.953 241 D HN 0.133 nan 8.370 nan 0.000 0.505 242 Y N 1.726 122.088 120.300 0.103 0.000 2.314 242 Y HA 0.220 4.770 4.550 -0.000 0.000 0.334 242 Y C 1.401 177.394 175.900 0.156 0.000 1.266 242 Y CA -0.310 57.845 58.100 0.093 0.000 1.391 242 Y CB 0.706 39.285 38.460 0.197 0.000 1.306 242 Y HN -0.134 nan 8.280 nan 0.000 0.558 243 R N 0.993 121.665 120.500 0.287 0.000 2.740 243 R HA 0.348 4.688 4.340 -0.000 0.000 0.273 243 R C -0.020 176.462 176.300 0.303 0.000 0.998 243 R CA -0.779 55.487 56.100 0.276 0.000 0.900 243 R CB 0.338 30.738 30.300 0.167 0.000 1.223 243 R HN 0.571 nan 8.270 nan 0.000 0.466 244 F N 1.808 121.869 119.950 0.186 0.000 2.176 244 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 244 F C 1.045 176.934 175.800 0.148 0.000 1.071 244 F CA 2.145 60.208 58.000 0.104 0.000 1.289 244 F CB 0.104 39.056 39.000 -0.081 0.000 1.028 244 F HN 0.775 nan 8.300 nan 0.000 0.494 245 E N -0.172 119.844 120.200 -0.306 0.000 2.427 245 E HA -0.119 4.230 4.350 -0.000 0.000 0.196 245 E C 1.498 177.875 176.600 -0.372 0.000 1.028 245 E CA 0.889 57.034 56.400 -0.426 0.000 0.864 245 E CB -0.284 29.323 29.700 -0.155 0.000 0.813 245 E HN 0.457 nan 8.360 nan 0.000 0.514 246 D N -0.274 119.896 120.400 -0.383 0.000 2.363 246 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 246 D C -0.369 175.441 176.300 -0.817 0.000 1.020 246 D CA 0.595 54.251 54.000 -0.574 0.000 0.892 246 D CB 0.133 40.540 40.800 -0.655 0.000 0.900 246 D HN 0.124 nan 8.370 nan 0.000 0.531 247 F N 0.649 120.408 119.950 -0.319 0.000 2.480 247 F HA 0.407 4.933 4.527 -0.000 0.000 0.329 247 F C 0.614 176.192 175.800 -0.370 0.000 1.091 247 F CA -0.766 57.030 58.000 -0.341 0.000 0.972 247 F CB 1.990 40.771 39.000 -0.365 0.000 1.150 247 F HN -0.395 nan 8.300 nan 0.000 0.467 248 E N 3.050 123.161 120.200 -0.149 0.000 2.291 248 E HA 0.366 4.716 4.350 -0.000 0.000 0.276 248 E C -1.534 174.959 176.600 -0.179 0.000 0.896 248 E CA -0.539 55.761 56.400 -0.168 0.000 0.774 248 E CB 2.565 32.175 29.700 -0.152 0.000 1.227 248 E HN 0.362 nan 8.360 nan 0.000 0.413 249 I N 2.944 123.413 120.570 -0.169 0.000 2.359 249 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 249 I C 0.189 176.268 176.117 -0.063 0.000 0.987 249 I CA -0.262 60.942 61.300 -0.160 0.000 1.225 249 I CB 1.405 39.283 38.000 -0.204 0.000 1.366 249 I HN 0.473 nan 8.210 nan 0.000 0.466 250 E N 3.239 123.417 120.200 -0.037 0.000 2.195 250 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 250 E C 0.436 177.064 176.600 0.047 0.000 0.923 250 E CA -0.513 55.889 56.400 0.003 0.000 0.790 250 E CB 1.773 31.466 29.700 -0.011 0.000 1.155 250 E HN 0.836 nan 8.360 nan 0.000 0.402 251 G N 2.344 111.178 108.800 0.056 0.000 2.176 251 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 251 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 251 G C -0.480 174.492 174.900 0.120 0.000 1.024 251 G CA 0.264 45.404 45.100 0.066 0.000 0.755 251 G HN 0.516 nan 8.290 nan 0.000 0.507 252 Y N 1.291 121.586 120.300 -0.009 0.000 2.600 252 Y HA 0.512 5.062 4.550 -0.000 0.000 0.351 252 Y C 0.178 176.072 175.900 -0.011 0.000 1.042 252 Y CA -1.520 56.577 58.100 -0.006 0.000 1.333 252 Y CB 0.730 39.184 38.460 -0.010 0.000 1.172 252 Y HN 0.142 nan 8.280 nan 0.000 0.517 253 D N 8.515 128.758 120.400 -0.261 0.000 2.551 253 D HA 0.279 4.919 4.640 -0.000 0.000 0.294 253 D C -2.726 173.332 176.300 -0.403 0.000 1.201 253 D CA -2.029 51.795 54.000 -0.293 0.000 0.941 253 D CB 0.555 41.264 40.800 -0.152 0.000 0.995 253 D HN 0.277 nan 8.370 nan 0.000 0.502 254 P HA 0.101 nan 4.420 nan 0.000 0.276 254 P C -0.019 177.143 177.300 -0.231 0.000 1.252 254 P CA -0.329 62.503 63.100 -0.447 0.000 0.802 254 P CB 1.072 32.385 31.700 -0.645 0.000 1.035 255 H N -0.055 118.943 119.070 -0.120 0.000 2.660 255 H HA 0.169 4.724 4.556 -0.000 0.000 0.374 255 H C -1.724 173.579 175.328 -0.042 0.000 1.291 255 H CA -0.895 55.120 56.048 -0.055 0.000 1.437 255 H CB -0.492 29.262 29.762 -0.013 0.000 1.509 255 H HN 0.301 nan 8.280 nan 0.000 0.614 256 P HA -0.063 nan 4.420 nan 0.000 0.269 256 P C 0.151 177.502 177.300 0.085 0.000 1.211 256 P CA 0.125 63.268 63.100 0.071 0.000 0.781 256 P CB 0.307 32.049 31.700 0.070 0.000 0.877 257 G N 1.052 109.897 108.800 0.074 0.000 2.527 257 G HA2 0.482 4.442 3.960 -0.000 0.000 0.248 257 G HA3 0.482 4.442 3.960 -0.000 0.000 0.248 257 G C -0.683 174.279 174.900 0.103 0.000 1.231 257 G CA -0.467 44.685 45.100 0.086 0.000 0.838 257 G HN 0.396 nan 8.290 nan 0.000 0.570 258 I N 0.825 121.478 120.570 0.139 0.000 2.466 258 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 258 I C -0.088 176.175 176.117 0.243 0.000 1.026 258 I CA -0.786 60.633 61.300 0.197 0.000 1.078 258 I CB 2.251 40.432 38.000 0.302 0.000 1.249 258 I HN 0.282 nan 8.210 nan 0.000 0.429 259 K N 4.635 125.133 120.400 0.164 0.000 2.118 259 K HA 0.909 5.229 4.320 -0.000 0.000 0.254 259 K C -0.742 175.922 176.600 0.107 0.000 0.961 259 K CA -0.770 55.603 56.287 0.144 0.000 0.876 259 K CB 2.547 35.093 32.500 0.077 0.000 1.077 259 K HN 0.718 nan 8.250 nan 0.000 0.440 260 A N 2.138 125.021 122.820 0.106 0.000 2.604 260 A HA 0.500 4.820 4.320 -0.000 0.000 0.295 260 A C -2.742 174.881 177.584 0.065 0.000 1.067 260 A CA -1.276 50.758 52.037 -0.006 0.000 0.683 260 A CB 1.132 19.939 19.000 -0.322 0.000 1.281 260 A HN 0.549 nan 8.150 nan 0.000 0.407 261 P HA 0.299 nan 4.420 nan 0.000 0.271 261 P C -0.407 177.003 177.300 0.184 0.000 1.216 261 P CA 0.018 63.183 63.100 0.108 0.000 0.771 261 P CB 1.313 33.056 31.700 0.072 0.000 0.864 262 V N 3.027 123.018 119.914 0.128 0.000 2.465 262 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 262 V C 0.204 176.331 176.094 0.055 0.000 1.045 262 V CA -0.610 61.783 62.300 0.155 0.000 0.938 262 V CB 0.834 32.795 31.823 0.230 0.000 0.986 262 V HN 0.782 nan 8.190 nan 0.000 0.467 263 A N 8.085 130.849 122.820 -0.093 0.000 2.350 263 A HA 0.522 4.842 4.320 -0.000 0.000 0.293 263 A C 0.098 177.759 177.584 0.128 0.000 1.231 263 A CA -0.258 51.663 52.037 -0.193 0.000 0.883 263 A CB -0.307 18.230 19.000 -0.772 0.000 1.133 263 A HN 0.827 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.651 120.570 0.135 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.445 61.300 0.241 0.000 1.566 264 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494