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 1m32_1_C DATA FIRST_RESID 5 DATA SEQUENCE YLLLTPGPLT TSRTVKEAXL FDSCTWDDDY NIGVVEQIRQ QLTALATASE DATA SEQUENCE GYTSVLLQGS GSYAVEAVLG SALGPQDKVL IVSNGAYGAR XVEXAGLXGI DATA SEQUENCE AHHAYDCGEV ARPDVQAIDA ILNADPTISH IAXVHSETTT GXLNPIDEVG DATA SEQUENCE ALAHRYGKTY IVDAXSSFGG IPXDIAALHI DYLISSANKC IQGVPGFAFV DATA SEQUENCE IAREQKLAAC KGHSRSLSLD LYAQWRCXED NHGKWRFTSP THTVLAFAQA DATA SEQUENCE LKELAKEGGV AARHQRYQQN QRSLVAGXRA LGFNTLLDDE LHSPIITAFY DATA SEQUENCE SPEDPQYRFS EFYRRLKEQG FVIYPGKVSQ SDCFRIGNIG EVYAADITAL DATA SEQUENCE LTAIRTAXYW T 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.795 175.900 -0.175 0.000 1.272 5 Y CA 0.000 57.993 58.100 -0.179 0.000 1.940 5 Y CB 0.000 38.392 38.460 -0.113 0.000 1.050 6 L N 4.582 125.768 121.223 -0.062 0.000 2.298 6 L HA 0.553 4.894 4.340 0.000 0.000 0.284 6 L C -1.293 175.571 176.870 -0.010 0.000 1.013 6 L CA -0.434 54.368 54.840 -0.065 0.000 0.824 6 L CB 1.007 42.976 42.059 -0.149 0.000 1.221 6 L HN 0.510 nan 8.230 nan 0.000 0.418 7 L N 6.607 127.837 121.223 0.012 0.000 2.312 7 L HA 0.228 4.568 4.340 0.000 0.000 0.287 7 L C -0.183 176.678 176.870 -0.016 0.000 1.091 7 L CA -0.412 54.429 54.840 0.002 0.000 0.846 7 L CB 0.325 42.385 42.059 0.002 0.000 1.219 7 L HN 0.457 nan 8.230 nan 0.000 0.439 8 L N 3.784 125.012 121.223 0.008 0.000 2.796 8 L HA 0.195 4.535 4.340 0.000 0.000 0.235 8 L C 0.935 177.763 176.870 -0.071 0.000 1.344 8 L CA 0.277 55.116 54.840 -0.002 0.000 1.245 8 L CB -1.170 40.930 42.059 0.068 0.000 1.556 8 L HN 0.614 nan 8.230 nan 0.000 0.423 9 T N -2.956 111.480 114.554 -0.197 0.000 2.919 9 T HA 0.573 4.924 4.350 0.000 0.000 0.282 9 T C -1.940 172.532 174.700 -0.379 0.000 1.020 9 T CA -1.504 60.297 62.100 -0.498 0.000 0.994 9 T CB 2.214 70.657 68.868 -0.707 0.000 1.180 9 T HN 0.077 nan 8.240 nan 0.000 0.566 10 P HA 0.302 nan 4.420 nan 0.000 0.255 10 P C 0.641 177.835 177.300 -0.177 0.000 1.248 10 P CA 0.344 63.306 63.100 -0.230 0.000 0.807 10 P CB -0.406 31.212 31.700 -0.138 0.000 1.150 11 G N 0.813 109.497 108.800 -0.194 0.000 2.770 11 G HA2 -0.056 3.905 3.960 0.000 0.000 0.686 11 G HA3 -0.056 3.905 3.960 0.000 0.000 0.686 11 G C -3.217 171.643 174.900 -0.067 0.000 1.180 11 G CA -1.113 43.924 45.100 -0.105 0.000 0.767 11 G HN -0.100 nan 8.290 nan 0.000 0.646 12 P HA 0.405 nan 4.420 nan 0.000 0.264 12 P C 0.228 177.512 177.300 -0.027 0.000 1.179 12 P CA 0.138 63.232 63.100 -0.011 0.000 0.763 12 P CB 0.438 32.149 31.700 0.019 0.000 0.806 13 L N -0.197 121.020 121.223 -0.010 0.000 2.161 13 L HA 0.680 5.021 4.340 0.000 0.000 0.248 13 L C -0.128 176.753 176.870 0.019 0.000 1.088 13 L CA -0.605 54.226 54.840 -0.015 0.000 0.987 13 L CB -0.540 41.498 42.059 -0.036 0.000 1.563 13 L HN -0.023 nan 8.230 nan 0.000 0.472 14 T N 1.158 115.725 114.554 0.022 0.000 2.738 14 T HA 0.479 4.829 4.350 0.000 0.000 0.294 14 T C 0.174 174.908 174.700 0.058 0.000 0.914 14 T CA -0.110 62.015 62.100 0.042 0.000 1.052 14 T CB -0.298 68.595 68.868 0.042 0.000 0.897 14 T HN 0.891 nan 8.240 nan 0.000 0.522 15 T N 0.787 115.380 114.554 0.065 0.000 2.902 15 T HA 0.560 4.910 4.350 0.000 0.000 0.280 15 T C 0.749 175.498 174.700 0.081 0.000 0.992 15 T CA -1.046 61.101 62.100 0.079 0.000 1.015 15 T CB 0.951 69.870 68.868 0.086 0.000 1.044 15 T HN 0.506 nan 8.240 nan 0.000 0.520 16 S N 0.642 116.395 115.700 0.089 0.000 2.584 16 S HA 0.123 4.593 4.470 0.000 0.000 0.270 16 S C 1.468 176.109 174.600 0.067 0.000 1.346 16 S CA -0.611 57.639 58.200 0.083 0.000 1.018 16 S CB 0.480 63.731 63.200 0.084 0.000 0.899 16 S HN 1.000 nan 8.310 nan 0.000 0.542 17 R N 0.216 120.748 120.500 0.054 0.000 2.148 17 R HA -0.065 4.275 4.340 0.000 0.000 0.223 17 R C 1.772 178.104 176.300 0.054 0.000 1.088 17 R CA 1.534 57.661 56.100 0.044 0.000 0.985 17 R CB -1.585 28.732 30.300 0.028 0.000 0.880 17 R HN 0.813 nan 8.270 nan 0.000 0.451 18 T N -1.282 113.306 114.554 0.058 0.000 2.985 18 T HA 0.047 4.397 4.350 0.000 0.000 0.266 18 T C 2.035 176.786 174.700 0.085 0.000 1.076 18 T CA 0.721 62.861 62.100 0.067 0.000 1.135 18 T CB -0.233 68.668 68.868 0.056 0.000 0.890 18 T HN 0.038 nan 8.240 nan 0.000 0.480 19 V N 1.705 121.670 119.914 0.085 0.000 2.358 19 V HA -0.110 4.010 4.120 0.000 0.000 0.246 19 V C 2.760 178.927 176.094 0.121 0.000 1.047 19 V CA 1.660 64.022 62.300 0.104 0.000 1.035 19 V CB -0.470 31.414 31.823 0.103 0.000 0.658 19 V HN 0.490 nan 8.190 nan 0.000 0.452 20 K N -0.329 120.132 120.400 0.102 0.000 2.097 20 K HA -0.171 4.149 4.320 0.000 0.000 0.205 20 K C 2.092 178.752 176.600 0.100 0.000 1.050 20 K CA 1.406 57.752 56.287 0.098 0.000 0.938 20 K CB -0.136 32.406 32.500 0.070 0.000 0.718 20 K HN 0.494 nan 8.250 nan 0.000 0.442 21 E N 0.777 121.034 120.200 0.094 0.000 2.265 21 E HA -0.080 4.270 4.350 0.000 0.000 0.196 21 E C 0.590 177.297 176.600 0.179 0.000 0.996 21 E CA 0.368 56.825 56.400 0.095 0.000 0.832 21 E CB 0.082 29.832 29.700 0.083 0.000 0.756 21 E HN 0.282 nan 8.360 nan 0.000 0.491 25 F N -0.813 119.209 119.950 0.120 0.000 2.608 25 F HA 0.495 5.023 4.527 0.000 0.000 0.309 25 F C -0.156 175.630 175.800 -0.022 0.000 1.103 25 F CA -0.756 57.273 58.000 0.047 0.000 0.954 25 F CB 1.930 40.938 39.000 0.014 0.000 1.267 25 F HN -0.095 nan 8.300 nan 0.000 0.444 26 D N 1.704 122.192 120.400 0.147 0.000 2.193 26 D HA 0.467 5.107 4.640 0.000 0.000 0.244 26 D C -0.733 175.528 176.300 -0.065 0.000 1.064 26 D CA -0.062 53.941 54.000 0.004 0.000 0.845 26 D CB 2.035 42.882 40.800 0.079 0.000 1.148 26 D HN 0.343 nan 8.370 nan 0.000 0.464 27 S N 0.706 116.270 115.700 -0.227 0.000 2.621 27 S HA 0.359 4.829 4.470 0.000 0.000 0.302 27 S C -0.396 174.076 174.600 -0.213 0.000 1.093 27 S CA -0.753 57.308 58.200 -0.230 0.000 1.017 27 S CB 2.016 64.946 63.200 -0.450 0.000 1.077 27 S HN 0.581 nan 8.310 nan 0.000 0.517 28 C N 3.174 122.409 119.300 -0.108 0.000 2.255 28 C HA 0.439 4.899 4.460 0.000 0.000 0.326 28 C C 2.039 177.023 174.990 -0.010 0.000 1.258 28 C CA -0.273 58.733 59.018 -0.020 0.000 1.676 28 C CB -0.966 26.826 27.740 0.087 0.000 2.314 28 C HN 1.073 nan 8.230 nan 0.000 0.509 29 T N 1.040 115.573 114.554 -0.035 0.000 2.946 29 T HA -0.206 4.144 4.350 0.000 0.000 0.271 29 T C 1.087 175.947 174.700 0.268 0.000 1.104 29 T CA 1.304 63.440 62.100 0.061 0.000 1.114 29 T CB -0.226 68.661 68.868 0.032 0.000 0.867 29 T HN 0.932 nan 8.240 nan 0.000 0.513 30 W N 1.567 122.916 121.300 0.081 0.000 3.127 30 W HA 0.414 5.074 4.660 0.000 0.000 0.344 30 W C -0.253 176.318 176.519 0.087 0.000 1.151 30 W CA -0.978 56.422 57.345 0.091 0.000 1.765 30 W CB 0.463 29.959 29.460 0.059 0.000 1.085 30 W HN 0.014 nan 8.180 nan 0.000 0.596 31 D N 0.884 121.303 120.400 0.031 0.000 2.210 31 D HA -0.015 4.626 4.640 0.000 0.000 0.249 31 D C 0.698 176.926 176.300 -0.120 0.000 1.078 31 D CA 0.182 54.120 54.000 -0.103 0.000 0.875 31 D CB 1.589 42.420 40.800 0.052 0.000 1.175 31 D HN -0.082 nan 8.370 nan 0.000 0.440 32 D N 2.100 122.373 120.400 -0.212 0.000 2.221 32 D HA -0.154 4.487 4.640 0.000 0.000 0.204 32 D C 1.084 177.332 176.300 -0.086 0.000 0.982 32 D CA 0.826 54.725 54.000 -0.169 0.000 0.857 32 D CB 0.221 40.899 40.800 -0.204 0.000 0.934 32 D HN 0.487 nan 8.370 nan 0.000 0.475 33 D N -0.466 119.909 120.400 -0.041 0.000 2.133 33 D HA -0.199 4.441 4.640 0.000 0.000 0.195 33 D C 1.853 178.175 176.300 0.037 0.000 0.997 33 D CA 0.853 54.847 54.000 -0.010 0.000 0.840 33 D CB -0.298 40.507 40.800 0.009 0.000 0.947 33 D HN 0.338 nan 8.370 nan 0.000 0.452 34 Y N 1.772 122.040 120.300 -0.052 0.000 2.177 34 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 34 Y C 1.959 177.859 175.900 0.001 0.000 1.117 34 Y CA 1.190 59.274 58.100 -0.027 0.000 1.114 34 Y CB -0.377 38.070 38.460 -0.021 0.000 1.017 34 Y HN -0.157 nan 8.280 nan 0.000 0.505 35 N N 0.627 119.243 118.700 -0.141 0.000 2.058 35 N HA -0.185 4.556 4.740 0.000 0.000 0.191 35 N C 1.992 177.397 175.510 -0.176 0.000 1.037 35 N CA 2.292 55.222 53.050 -0.201 0.000 0.848 35 N CB -0.337 38.118 38.487 -0.054 0.000 1.021 35 N HN 0.438 nan 8.380 nan 0.000 0.422 36 I N 0.212 120.702 120.570 -0.134 0.000 2.429 36 I HA -0.010 4.160 4.170 0.000 0.000 0.247 36 I C 2.439 178.487 176.117 -0.114 0.000 1.099 36 I CA 0.726 61.952 61.300 -0.124 0.000 1.422 36 I CB -0.541 37.368 38.000 -0.152 0.000 1.112 36 I HN 0.092 nan 8.210 nan 0.000 0.430 37 G N 0.418 109.157 108.800 -0.102 0.000 2.432 37 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 37 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 37 G C 1.484 176.335 174.900 -0.081 0.000 1.135 37 G CA 1.106 46.157 45.100 -0.081 0.000 0.767 37 G HN 0.256 nan 8.290 nan 0.000 0.550 38 V N -0.698 119.145 119.914 -0.119 0.000 3.001 38 V HA 0.051 4.171 4.120 0.000 0.000 0.228 38 V C 2.681 178.690 176.094 -0.141 0.000 1.204 38 V CA 0.538 62.771 62.300 -0.112 0.000 1.247 38 V CB 0.023 31.796 31.823 -0.083 0.000 1.093 38 V HN 0.124 nan 8.190 nan 0.000 0.504 39 V N 0.424 120.174 119.914 -0.274 0.000 2.255 39 V HA -0.231 3.889 4.120 0.000 0.000 0.247 39 V C 2.619 178.629 176.094 -0.141 0.000 1.051 39 V CA 2.176 64.350 62.300 -0.211 0.000 1.018 39 V CB -0.698 30.961 31.823 -0.273 0.000 0.641 39 V HN 0.528 nan 8.190 nan 0.000 0.445 40 E N -0.055 120.064 120.200 -0.135 0.000 2.118 40 E HA -0.224 4.126 4.350 0.000 0.000 0.195 40 E C 2.362 178.922 176.600 -0.066 0.000 0.992 40 E CA 1.199 57.543 56.400 -0.093 0.000 0.804 40 E CB -0.282 29.374 29.700 -0.074 0.000 0.741 40 E HN 0.631 nan 8.360 nan 0.000 0.458 41 Q N 0.182 119.943 119.800 -0.065 0.000 2.079 41 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 41 Q C 2.487 178.469 176.000 -0.030 0.000 0.974 41 Q CA 0.729 56.505 55.803 -0.046 0.000 0.840 41 Q CB -0.368 28.341 28.738 -0.048 0.000 0.898 41 Q HN 0.389 nan 8.270 nan 0.000 0.430 42 I N 0.662 121.225 120.570 -0.012 0.000 2.179 42 I HA -0.284 3.886 4.170 0.000 0.000 0.242 42 I C 2.546 178.671 176.117 0.014 0.000 1.088 42 I CA 1.123 62.447 61.300 0.041 0.000 1.357 42 I CB -0.224 37.869 38.000 0.156 0.000 1.051 42 I HN 0.175 nan 8.210 nan 0.000 0.409 43 R N 0.494 120.979 120.500 -0.025 0.000 2.083 43 R HA -0.232 4.108 4.340 0.000 0.000 0.237 43 R C 2.306 178.593 176.300 -0.021 0.000 1.137 43 R CA 1.647 57.724 56.100 -0.039 0.000 0.951 43 R CB -0.469 29.795 30.300 -0.060 0.000 0.851 43 R HN 0.517 nan 8.270 nan 0.000 0.434 44 Q N 0.448 120.236 119.800 -0.020 0.000 2.084 44 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 44 Q C 2.182 178.176 176.000 -0.010 0.000 0.978 44 Q CA 1.391 57.187 55.803 -0.012 0.000 0.844 44 Q CB -0.044 28.683 28.738 -0.018 0.000 0.898 44 Q HN 0.467 nan 8.270 nan 0.000 0.426 45 Q N -0.071 119.718 119.800 -0.018 0.000 2.167 45 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 45 Q C 1.956 177.957 176.000 0.002 0.000 0.970 45 Q CA 0.692 56.482 55.803 -0.021 0.000 0.855 45 Q CB 0.039 28.750 28.738 -0.044 0.000 0.911 45 Q HN 0.226 nan 8.270 nan 0.000 0.438 46 L N 0.072 121.296 121.223 0.001 0.000 2.027 46 L HA -0.142 4.198 4.340 0.000 0.000 0.206 46 L C 2.269 179.175 176.870 0.061 0.000 1.074 46 L CA 1.885 56.736 54.840 0.019 0.000 0.745 46 L CB -0.955 41.019 42.059 -0.142 0.000 0.898 46 L HN 0.157 nan 8.230 nan 0.000 0.433 47 T N -0.619 113.945 114.554 0.017 0.000 2.777 47 T HA -0.143 4.207 4.350 0.000 0.000 0.266 47 T C 1.888 176.597 174.700 0.014 0.000 1.040 47 T CA 1.224 63.334 62.100 0.018 0.000 1.141 47 T CB -0.309 68.579 68.868 0.032 0.000 0.868 47 T HN 0.410 nan 8.240 nan 0.000 0.444 48 A N 0.971 123.800 122.820 0.015 0.000 1.930 48 A HA 0.050 4.370 4.320 0.000 0.000 0.217 48 A C 2.187 179.777 177.584 0.010 0.000 1.175 48 A CA 0.986 53.024 52.037 0.001 0.000 0.627 48 A CB -0.683 18.313 19.000 -0.007 0.000 0.815 48 A HN 0.383 nan 8.150 nan 0.000 0.443 49 L N -0.532 120.720 121.223 0.048 0.000 2.093 49 L HA -0.002 4.338 4.340 0.000 0.000 0.208 49 L C 2.656 179.609 176.870 0.138 0.000 1.085 49 L CA 1.864 56.739 54.840 0.058 0.000 0.755 49 L CB -0.558 41.549 42.059 0.079 0.000 0.904 49 L HN 0.344 nan 8.230 nan 0.000 0.435 50 A N -2.559 120.398 122.820 0.228 0.000 1.930 50 A HA 0.094 4.414 4.320 0.000 0.000 0.215 50 A C 1.299 178.867 177.584 -0.027 0.000 1.176 50 A CA 1.408 53.575 52.037 0.217 0.000 0.632 50 A CB -0.263 18.767 19.000 0.050 0.000 0.819 50 A HN 0.425 nan 8.150 nan 0.000 0.445 51 T N -4.123 110.372 114.554 -0.099 0.000 2.840 51 T HA 0.507 4.857 4.350 0.000 0.000 0.317 51 T C 0.088 174.727 174.700 -0.101 0.000 1.401 51 T CA 0.174 62.174 62.100 -0.165 0.000 1.028 51 T CB 1.433 70.074 68.868 -0.379 0.000 1.317 51 T HN 0.525 nan 8.240 nan 0.000 0.495 52 A N 1.630 124.398 122.820 -0.086 0.000 2.238 52 A HA 0.497 4.817 4.320 0.000 0.000 0.210 52 A C 0.993 178.556 177.584 -0.035 0.000 1.179 52 A CA 0.174 52.181 52.037 -0.050 0.000 0.827 52 A CB -0.099 18.875 19.000 -0.043 0.000 0.856 52 A HN 0.661 nan 8.150 nan 0.000 0.488 53 S N 0.867 116.540 115.700 -0.044 0.000 2.632 53 S HA 0.394 4.864 4.470 0.000 0.000 0.271 53 S C -0.030 174.606 174.600 0.059 0.000 1.260 53 S CA -0.650 57.554 58.200 0.007 0.000 1.010 53 S CB 0.871 64.085 63.200 0.024 0.000 0.965 53 S HN 0.453 nan 8.310 nan 0.000 0.534 54 E N 0.052 120.297 120.200 0.075 0.000 2.322 54 E HA 0.493 4.843 4.350 0.000 0.000 0.257 54 E C 1.062 177.743 176.600 0.135 0.000 1.155 54 E CA 0.221 56.673 56.400 0.086 0.000 0.936 54 E CB 0.779 30.506 29.700 0.046 0.000 1.130 54 E HN 0.957 nan 8.360 nan 0.000 0.465 55 G N -0.066 108.783 108.800 0.082 0.000 2.176 55 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 55 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 55 G C -0.385 174.411 174.900 -0.174 0.000 0.986 55 G CA 0.063 45.147 45.100 -0.027 0.000 0.643 55 G HN 0.295 nan 8.290 nan 0.000 0.522 56 Y N -0.190 120.071 120.300 -0.067 0.000 2.587 56 Y HA 0.808 5.358 4.550 0.000 0.000 0.337 56 Y C 0.606 176.462 175.900 -0.072 0.000 1.065 56 Y CA -0.050 57.989 58.100 -0.102 0.000 1.126 56 Y CB 2.421 40.822 38.460 -0.099 0.000 1.279 56 Y HN 0.175 nan 8.280 nan 0.000 0.489 57 T N 0.211 114.783 114.554 0.030 0.000 2.894 57 T HA 0.600 4.950 4.350 0.000 0.000 0.309 57 T C -1.375 173.325 174.700 -0.001 0.000 1.208 57 T CA -0.616 61.507 62.100 0.038 0.000 1.016 57 T CB 0.892 69.812 68.868 0.086 0.000 1.192 57 T HN 0.528 nan 8.240 nan 0.000 0.491 58 S N 1.276 117.005 115.700 0.048 0.000 2.501 58 S HA 0.770 5.240 4.470 0.000 0.000 0.301 58 S C -0.978 173.655 174.600 0.055 0.000 1.096 58 S CA -0.669 57.545 58.200 0.024 0.000 1.063 58 S CB 1.636 64.829 63.200 -0.011 0.000 1.042 58 S HN 0.717 nan 8.310 nan 0.000 0.494 59 V N 5.113 125.053 119.914 0.044 0.000 2.577 59 V HA 0.563 4.683 4.120 0.000 0.000 0.303 59 V C -1.398 174.701 176.094 0.008 0.000 1.042 59 V CA -0.756 61.561 62.300 0.028 0.000 0.872 59 V CB 1.158 33.022 31.823 0.068 0.000 0.998 59 V HN 0.813 nan 8.190 nan 0.000 0.423 60 L N 6.626 127.738 121.223 -0.186 0.000 2.322 60 L HA 0.679 5.019 4.340 0.000 0.000 0.279 60 L C -0.836 175.954 176.870 -0.132 0.000 1.036 60 L CA -0.774 53.961 54.840 -0.175 0.000 0.807 60 L CB 1.670 43.345 42.059 -0.641 0.000 1.226 60 L HN 0.538 nan 8.230 nan 0.000 0.433 61 L N 2.130 123.502 121.223 0.248 0.000 2.438 61 L HA 0.393 4.734 4.340 0.000 0.000 0.270 61 L C -0.629 176.548 176.870 0.512 0.000 0.972 61 L CA -0.218 54.834 54.840 0.353 0.000 0.831 61 L CB 2.075 44.279 42.059 0.241 0.000 1.273 61 L HN 0.501 nan 8.230 nan 0.000 0.405 62 Q N 2.802 122.926 119.800 0.539 0.000 2.361 62 Q HA 0.642 4.983 4.340 0.000 0.000 0.276 62 Q C 0.505 176.600 176.000 0.158 0.000 1.022 62 Q CA 1.078 57.092 55.803 0.351 0.000 0.898 62 Q CB 0.740 29.635 28.738 0.261 0.000 1.246 62 Q HN 1.039 nan 8.270 nan 0.000 0.410 63 G N 0.266 109.036 108.800 -0.050 0.000 2.373 63 G HA2 0.003 3.963 3.960 0.000 0.000 0.634 63 G HA3 0.003 3.963 3.960 0.000 0.000 0.634 63 G C -0.602 174.025 174.900 -0.456 0.000 1.267 63 G CA -0.504 44.256 45.100 -0.567 0.000 1.008 63 G HN 0.985 nan 8.290 nan 0.000 0.497 64 S N -0.696 114.590 115.700 -0.689 0.000 2.681 64 S HA 0.617 5.088 4.470 0.000 0.000 0.270 64 S C 1.899 176.438 174.600 -0.100 0.000 1.209 64 S CA 0.715 58.761 58.200 -0.258 0.000 0.988 64 S CB 1.182 64.304 63.200 -0.130 0.000 1.006 64 S HN 2.320 nan 8.310 nan 0.000 0.558 65 G N 0.566 109.315 108.800 -0.084 0.000 2.442 65 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 65 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 65 G C 1.397 176.306 174.900 0.016 0.000 1.141 65 G CA 0.892 45.942 45.100 -0.084 0.000 0.763 65 G HN 0.696 nan 8.290 nan 0.000 0.554 66 S N -0.039 115.720 115.700 0.098 0.000 2.399 66 S HA -0.097 4.373 4.470 0.000 0.000 0.231 66 S C 2.039 176.759 174.600 0.200 0.000 1.022 66 S CA 0.912 59.198 58.200 0.144 0.000 0.983 66 S CB -0.356 62.949 63.200 0.175 0.000 0.803 66 S HN 0.465 nan 8.310 nan 0.000 0.480 67 Y N 1.717 122.024 120.300 0.012 0.000 2.181 67 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 67 Y C 2.641 178.556 175.900 0.025 0.000 1.146 67 Y CA 0.300 58.419 58.100 0.033 0.000 1.164 67 Y CB -1.106 37.391 38.460 0.062 0.000 0.982 67 Y HN 0.268 nan 8.280 nan 0.000 0.515 68 A N -0.612 122.315 122.820 0.179 0.000 1.898 68 A HA -0.116 4.204 4.320 0.000 0.000 0.216 68 A C 2.450 180.053 177.584 0.033 0.000 1.181 68 A CA 1.808 53.895 52.037 0.083 0.000 0.620 68 A CB -1.151 17.856 19.000 0.011 0.000 0.819 68 A HN 0.236 nan 8.150 nan 0.000 0.442 69 V N -0.028 119.898 119.914 0.019 0.000 2.295 69 V HA -0.271 3.849 4.120 0.000 0.000 0.246 69 V C 2.515 178.598 176.094 -0.018 0.000 1.049 69 V CA 2.325 64.620 62.300 -0.008 0.000 1.024 69 V CB -0.713 31.110 31.823 -0.000 0.000 0.648 69 V HN 0.766 nan 8.190 nan 0.000 0.447 70 E N 0.196 120.393 120.200 -0.005 0.000 2.077 70 E HA -0.221 4.129 4.350 0.000 0.000 0.193 70 E C 2.250 178.834 176.600 -0.027 0.000 0.989 70 E CA 1.293 57.674 56.400 -0.032 0.000 0.800 70 E CB -0.245 29.423 29.700 -0.053 0.000 0.746 70 E HN 0.560 nan 8.360 nan 0.000 0.452 71 A N 0.396 123.220 122.820 0.007 0.000 1.940 71 A HA -0.159 4.161 4.320 0.000 0.000 0.219 71 A C 2.359 179.933 177.584 -0.016 0.000 1.176 71 A CA 1.508 53.559 52.037 0.024 0.000 0.631 71 A CB -0.570 18.474 19.000 0.073 0.000 0.814 71 A HN 0.234 nan 8.150 nan 0.000 0.446 72 V N -0.077 119.804 119.914 -0.055 0.000 2.379 72 V HA -0.210 3.911 4.120 0.000 0.000 0.245 72 V C 2.520 178.500 176.094 -0.191 0.000 1.044 72 V CA 1.760 63.966 62.300 -0.157 0.000 1.036 72 V CB -0.698 31.022 31.823 -0.171 0.000 0.664 72 V HN 0.570 nan 8.190 nan 0.000 0.453 73 L N 0.489 121.631 121.223 -0.135 0.000 2.083 73 L HA -0.078 4.263 4.340 0.000 0.000 0.209 73 L C 2.408 179.201 176.870 -0.130 0.000 1.083 73 L CA 1.726 56.480 54.840 -0.144 0.000 0.752 73 L CB -0.841 41.151 42.059 -0.113 0.000 0.899 73 L HN 0.490 nan 8.230 nan 0.000 0.433 74 G N -2.124 106.627 108.800 -0.081 0.000 2.777 74 G HA2 -0.033 3.927 3.960 0.000 0.000 0.211 74 G HA3 -0.033 3.927 3.960 0.000 0.000 0.211 74 G C 1.482 176.380 174.900 -0.005 0.000 1.149 74 G CA 0.483 45.555 45.100 -0.048 0.000 0.785 74 G HN 0.311 nan 8.290 nan 0.000 0.536 75 S N 0.078 115.774 115.700 -0.007 0.000 2.599 75 S HA 0.290 4.760 4.470 0.000 0.000 0.236 75 S C 2.360 177.027 174.600 0.112 0.000 1.077 75 S CA 0.448 58.694 58.200 0.077 0.000 0.906 75 S CB 0.383 63.630 63.200 0.079 0.000 0.804 75 S HN 0.388 nan 8.310 nan 0.000 0.497 76 A N 0.611 123.375 122.820 -0.093 0.000 2.167 76 A HA 0.381 4.702 4.320 0.000 0.000 0.214 76 A C 0.363 177.934 177.584 -0.022 0.000 1.151 76 A CA 0.598 52.542 52.037 -0.155 0.000 0.735 76 A CB -0.157 18.370 19.000 -0.788 0.000 0.802 76 A HN 0.326 nan 8.150 nan 0.000 0.467 77 L N -1.013 120.109 121.223 -0.168 0.000 2.334 77 L HA 0.651 4.991 4.340 0.000 0.000 0.276 77 L C 0.832 177.395 176.870 -0.513 0.000 1.014 77 L CA 0.086 54.718 54.840 -0.347 0.000 0.815 77 L CB 1.599 43.385 42.059 -0.455 0.000 1.268 77 L HN 0.162 nan 8.230 nan 0.000 0.428 78 G N 1.415 109.896 108.800 -0.533 0.000 2.557 78 G HA2 0.477 4.438 3.960 0.000 0.000 0.302 78 G HA3 0.477 4.438 3.960 0.000 0.000 0.302 78 G C -2.005 172.703 174.900 -0.320 0.000 1.311 78 G CA -0.963 43.706 45.100 -0.720 0.000 1.030 78 G HN 0.525 nan 8.290 nan 0.000 0.509 79 P HA -0.090 nan 4.420 nan 0.000 0.216 79 P C 1.368 178.627 177.300 -0.068 0.000 1.150 79 P CA 1.358 64.394 63.100 -0.106 0.000 0.837 79 P CB 0.170 31.832 31.700 -0.063 0.000 0.786 80 Q N -1.651 118.118 119.800 -0.052 0.000 2.201 80 Q HA 0.181 4.522 4.340 0.000 0.000 0.217 80 Q C -0.375 175.622 176.000 -0.004 0.000 0.860 80 Q CA -0.270 55.521 55.803 -0.021 0.000 0.984 80 Q CB -0.120 28.615 28.738 -0.005 0.000 1.095 80 Q HN 0.121 nan 8.270 nan 0.000 0.477 81 D N 2.106 122.493 120.400 -0.022 0.000 2.312 81 D HA 0.297 4.938 4.640 0.000 0.000 0.248 81 D C -0.922 175.387 176.300 0.015 0.000 1.086 81 D CA -0.093 53.922 54.000 0.025 0.000 0.948 81 D CB 1.490 42.279 40.800 -0.018 0.000 1.162 81 D HN 0.108 nan 8.370 nan 0.000 0.446 82 K N 0.626 121.074 120.400 0.080 0.000 2.482 82 K HA 0.480 4.800 4.320 0.000 0.000 0.251 82 K C -1.804 174.871 176.600 0.126 0.000 0.936 82 K CA -0.769 55.563 56.287 0.075 0.000 0.791 82 K CB 2.109 34.647 32.500 0.063 0.000 1.213 82 K HN 0.179 nan 8.250 nan 0.000 0.428 83 V N 5.928 125.912 119.914 0.117 0.000 2.459 83 V HA 0.451 4.571 4.120 0.000 0.000 0.295 83 V C -1.100 175.102 176.094 0.180 0.000 1.029 83 V CA -0.983 61.408 62.300 0.152 0.000 0.874 83 V CB 1.410 33.280 31.823 0.079 0.000 0.985 83 V HN 0.738 nan 8.190 nan 0.000 0.438 84 L N 8.424 129.753 121.223 0.177 0.000 2.283 84 L HA 0.569 4.909 4.340 0.000 0.000 0.287 84 L C -0.439 176.530 176.870 0.164 0.000 1.073 84 L CA 0.419 55.365 54.840 0.178 0.000 0.822 84 L CB 0.550 42.698 42.059 0.149 0.000 1.186 84 L HN 0.595 nan 8.230 nan 0.000 0.436 85 I N 6.220 126.876 120.570 0.143 0.000 2.307 85 I HA 0.247 4.417 4.170 0.000 0.000 0.289 85 I C -0.299 175.885 176.117 0.112 0.000 1.021 85 I CA -0.850 60.517 61.300 0.113 0.000 1.224 85 I CB 1.477 39.519 38.000 0.069 0.000 1.376 85 I HN 0.269 nan 8.210 nan 0.000 0.470 86 V N 5.351 125.352 119.914 0.146 0.000 2.508 86 V HA 0.097 4.217 4.120 0.000 0.000 0.281 86 V C 0.487 176.603 176.094 0.038 0.000 1.041 86 V CA 0.245 62.634 62.300 0.148 0.000 1.016 86 V CB 1.233 33.181 31.823 0.209 0.000 0.984 86 V HN 0.779 nan 8.190 nan 0.000 0.478 87 S N 4.848 120.511 115.700 -0.061 0.000 2.707 87 S HA 0.491 4.961 4.470 0.000 0.000 0.312 87 S C -0.023 174.499 174.600 -0.130 0.000 1.116 87 S CA -0.722 57.431 58.200 -0.077 0.000 1.078 87 S CB 0.293 63.447 63.200 -0.076 0.000 0.997 87 S HN 0.993 nan 8.310 nan 0.000 0.477 88 N N 2.821 121.471 118.700 -0.084 0.000 2.622 88 N HA 0.514 5.255 4.740 0.000 0.000 0.293 88 N C -0.013 175.461 175.510 -0.061 0.000 1.788 88 N CA -0.852 52.144 53.050 -0.089 0.000 0.860 88 N CB 0.949 39.386 38.487 -0.083 0.000 1.388 88 N HN 0.711 nan 8.380 nan 0.000 0.496 89 G N -0.912 107.843 108.800 -0.074 0.000 2.321 89 G HA2 0.400 4.360 3.960 0.000 0.000 0.298 89 G HA3 0.400 4.360 3.960 0.000 0.000 0.298 89 G C 0.132 174.938 174.900 -0.156 0.000 1.385 89 G CA -0.288 44.754 45.100 -0.096 0.000 0.856 89 G HN 0.213 nan 8.290 nan 0.000 0.584 90 A N -0.984 121.661 122.820 -0.291 0.000 1.978 90 A HA 0.082 4.402 4.320 0.000 0.000 0.220 90 A C 1.891 179.199 177.584 -0.460 0.000 1.170 90 A CA 2.403 54.182 52.037 -0.430 0.000 0.636 90 A CB -0.602 18.027 19.000 -0.617 0.000 0.810 90 A HN 0.801 nan 8.150 nan 0.000 0.448 91 Y N -0.360 119.929 120.300 -0.019 0.000 2.420 91 Y HA 0.127 4.677 4.550 0.000 0.000 0.292 91 Y C 2.631 178.521 175.900 -0.017 0.000 1.119 91 Y CA 0.242 58.333 58.100 -0.014 0.000 1.229 91 Y CB -0.882 37.573 38.460 -0.008 0.000 1.026 91 Y HN 0.292 nan 8.280 nan 0.000 0.554 92 G N -0.477 108.361 108.800 0.065 0.000 2.408 92 G HA2 -0.091 3.869 3.960 0.000 0.000 0.215 92 G HA3 -0.091 3.869 3.960 0.000 0.000 0.215 92 G C 1.891 176.786 174.900 -0.008 0.000 1.156 92 G CA 0.730 45.851 45.100 0.036 0.000 0.793 92 G HN 0.412 nan 8.290 nan 0.000 0.535 93 A N 0.352 123.144 122.820 -0.047 0.000 1.969 93 A HA 0.142 4.462 4.320 0.000 0.000 0.218 93 A C 1.789 179.340 177.584 -0.054 0.000 1.169 93 A CA 0.924 52.923 52.037 -0.062 0.000 0.635 93 A CB -0.281 18.665 19.000 -0.091 0.000 0.810 93 A HN 0.386 nan 8.150 nan 0.000 0.445 100 G N 0.834 109.499 108.800 -0.224 0.000 2.433 100 G HA2 0.135 4.096 3.960 0.000 0.000 0.216 100 G HA3 0.135 4.096 3.960 0.000 0.000 0.216 100 G C 0.985 175.877 174.900 -0.014 0.000 1.186 100 G CA 1.164 46.252 45.100 -0.020 0.000 0.779 100 G HN 0.356 nan 8.290 nan 0.000 0.543 104 I N 0.747 121.332 120.570 0.026 0.000 2.500 104 I HA 0.337 4.507 4.170 0.000 0.000 0.252 104 I C 1.431 177.583 176.117 0.059 0.000 1.142 104 I CA 1.457 62.763 61.300 0.010 0.000 1.451 104 I CB 0.111 38.085 38.000 -0.044 0.000 1.093 104 I HN 0.640 nan 8.210 nan 0.000 0.430 105 A N 1.746 124.677 122.820 0.185 0.000 2.435 105 A HA 0.042 4.362 4.320 0.000 0.000 0.686 105 A C -0.197 177.518 177.584 0.218 0.000 0.138 105 A CA 0.035 52.154 52.037 0.137 0.000 0.024 105 A CB -1.543 17.483 19.000 0.042 0.000 3.974 105 A HN 0.651 nan 8.150 nan 0.000 0.548 106 H N 0.152 119.240 119.070 0.030 0.000 2.887 106 H HA 0.826 5.383 4.556 0.000 0.000 0.290 106 H C -1.070 174.331 175.328 0.121 0.000 1.429 106 H CA -0.020 56.063 56.048 0.057 0.000 1.137 106 H CB 0.825 30.603 29.762 0.026 0.000 1.824 106 H HN 1.694 nan 8.280 nan 0.000 0.520 107 H N 0.349 119.439 119.070 0.032 0.000 2.966 107 H HA 0.680 5.236 4.556 0.000 0.000 0.347 107 H C -1.573 173.829 175.328 0.122 0.000 1.048 107 H CA 0.274 56.320 56.048 -0.003 0.000 1.295 107 H CB 1.653 31.411 29.762 -0.007 0.000 1.744 107 H HN 0.975 nan 8.280 nan 0.000 0.513 108 A N 4.755 127.311 122.820 -0.440 0.000 2.309 108 A HA 0.354 4.674 4.320 0.000 0.000 0.298 108 A C -1.358 175.996 177.584 -0.384 0.000 1.165 108 A CA -0.579 51.300 52.037 -0.263 0.000 0.821 108 A CB -0.039 18.904 19.000 -0.095 0.000 1.102 108 A HN 0.803 nan 8.150 nan 0.000 0.500 109 Y N 2.897 123.059 120.300 -0.230 0.000 2.854 109 Y HA 0.336 4.887 4.550 0.000 0.000 0.330 109 Y C -0.377 175.487 175.900 -0.061 0.000 1.037 109 Y CA -0.914 57.114 58.100 -0.119 0.000 1.263 109 Y CB 0.471 38.918 38.460 -0.021 0.000 1.120 109 Y HN 0.673 nan 8.280 nan 0.000 0.532 110 D N 5.196 125.448 120.400 -0.246 0.000 2.380 110 D HA 0.101 4.741 4.640 0.000 0.000 0.230 110 D C 0.416 176.504 176.300 -0.353 0.000 1.154 110 D CA -0.460 53.373 54.000 -0.279 0.000 0.859 110 D CB 0.556 41.273 40.800 -0.138 0.000 1.045 110 D HN 0.671 nan 8.370 nan 0.000 0.495 111 C N 2.469 121.487 119.300 -0.470 0.000 2.884 111 C HA 0.769 5.229 4.460 0.000 0.000 0.287 111 C C 1.055 175.943 174.990 -0.170 0.000 1.310 111 C CA -0.003 58.809 59.018 -0.343 0.000 1.725 111 C CB -1.118 26.355 27.740 -0.444 0.000 2.060 111 C HN 0.738 nan 8.230 nan 0.000 0.618 112 G N 0.896 109.608 108.800 -0.146 0.000 2.690 112 G HA2 -0.111 3.850 3.960 0.000 0.000 0.686 112 G HA3 -0.111 3.850 3.960 0.000 0.000 0.686 112 G C -0.031 174.818 174.900 -0.085 0.000 1.277 112 G CA -0.069 44.975 45.100 -0.093 0.000 0.799 112 G HN 0.437 nan 8.290 nan 0.000 0.613 113 E N -0.803 119.354 120.200 -0.071 0.000 2.274 113 E HA -0.013 4.338 4.350 0.000 0.000 0.194 113 E C 2.285 178.850 176.600 -0.058 0.000 0.996 113 E CA 1.452 57.810 56.400 -0.069 0.000 0.840 113 E CB 0.055 29.710 29.700 -0.074 0.000 0.772 113 E HN 1.051 nan 8.360 nan 0.000 0.491 114 V N -3.018 116.867 119.914 -0.047 0.000 3.214 114 V HA 0.533 4.653 4.120 0.000 0.000 0.330 114 V C 0.185 176.268 176.094 -0.019 0.000 1.403 114 V CA -0.345 61.934 62.300 -0.035 0.000 1.143 114 V CB 0.366 32.175 31.823 -0.025 0.000 1.098 114 V HN 0.036 nan 8.190 nan 0.000 0.463 115 A N 0.953 123.757 122.820 -0.026 0.000 2.342 115 A HA 0.765 5.085 4.320 0.000 0.000 0.323 115 A C -0.019 177.561 177.584 -0.007 0.000 1.125 115 A CA -0.935 51.093 52.037 -0.014 0.000 0.785 115 A CB 1.258 20.244 19.000 -0.024 0.000 1.221 115 A HN 0.484 nan 8.150 nan 0.000 0.463 116 R N 2.348 122.860 120.500 0.021 0.000 2.438 116 R HA 0.378 4.718 4.340 0.000 0.000 0.287 116 R C -2.481 173.859 176.300 0.066 0.000 1.077 116 R CA -1.341 54.786 56.100 0.044 0.000 1.034 116 R CB 0.257 30.590 30.300 0.056 0.000 0.993 116 R HN 0.420 nan 8.270 nan 0.000 0.459 117 P HA -0.076 nan 4.420 nan 0.000 0.264 117 P C -1.174 176.258 177.300 0.219 0.000 1.193 117 P CA 0.255 63.468 63.100 0.189 0.000 0.763 117 P CB 0.459 32.288 31.700 0.215 0.000 0.810 118 D N 3.427 124.008 120.400 0.302 0.000 2.339 118 D HA 0.020 4.660 4.640 0.000 0.000 0.241 118 D C 1.162 177.520 176.300 0.098 0.000 1.183 118 D CA -0.179 53.926 54.000 0.175 0.000 0.859 118 D CB 1.067 41.968 40.800 0.168 0.000 1.067 118 D HN -0.040 nan 8.370 nan 0.000 0.484 119 V N 4.453 124.408 119.914 0.068 0.000 2.332 119 V HA -0.300 3.820 4.120 0.000 0.000 0.248 119 V C 2.196 178.278 176.094 -0.020 0.000 1.055 119 V CA 1.679 63.994 62.300 0.026 0.000 1.038 119 V CB -0.414 31.432 31.823 0.038 0.000 0.651 119 V HN 0.522 nan 8.190 nan 0.000 0.450 120 Q N 0.338 120.134 119.800 -0.008 0.000 2.119 120 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 120 Q C 2.303 178.262 176.000 -0.069 0.000 0.972 120 Q CA 1.775 57.565 55.803 -0.023 0.000 0.847 120 Q CB -0.791 27.946 28.738 -0.002 0.000 0.903 120 Q HN 0.650 nan 8.270 nan 0.000 0.433 121 A N 0.277 123.042 122.820 -0.092 0.000 1.930 121 A HA -0.121 4.199 4.320 0.000 0.000 0.217 121 A C 2.064 179.450 177.584 -0.331 0.000 1.175 121 A CA 1.072 53.001 52.037 -0.180 0.000 0.627 121 A CB -0.595 18.308 19.000 -0.162 0.000 0.815 121 A HN 0.350 nan 8.150 nan 0.000 0.443 122 I N -0.347 120.007 120.570 -0.360 0.000 2.252 122 I HA -0.242 3.929 4.170 0.000 0.000 0.245 122 I C 2.260 178.221 176.117 -0.260 0.000 1.102 122 I CA 1.861 62.947 61.300 -0.358 0.000 1.385 122 I CB -0.424 37.445 38.000 -0.219 0.000 1.064 122 I HN 0.429 nan 8.210 nan 0.000 0.414 123 D N 1.105 121.390 120.400 -0.191 0.000 2.104 123 D HA -0.208 4.432 4.640 0.000 0.000 0.194 123 D C 2.206 178.375 176.300 -0.218 0.000 0.994 123 D CA 1.607 55.493 54.000 -0.190 0.000 0.830 123 D CB 0.075 40.846 40.800 -0.049 0.000 0.959 123 D HN 0.295 nan 8.370 nan 0.000 0.452 124 A N 0.123 122.849 122.820 -0.157 0.000 1.940 124 A HA -0.150 4.170 4.320 0.000 0.000 0.219 124 A C 2.397 179.883 177.584 -0.163 0.000 1.176 124 A CA 1.348 53.307 52.037 -0.130 0.000 0.631 124 A CB -0.855 18.086 19.000 -0.099 0.000 0.814 124 A HN 0.425 nan 8.150 nan 0.000 0.446 125 I N -0.409 120.042 120.570 -0.198 0.000 2.179 125 I HA -0.264 3.906 4.170 0.000 0.000 0.242 125 I C 2.334 178.326 176.117 -0.209 0.000 1.088 125 I CA 1.181 62.371 61.300 -0.182 0.000 1.357 125 I CB -0.367 37.536 38.000 -0.162 0.000 1.051 125 I HN 0.295 nan 8.210 nan 0.000 0.409 126 L N 0.287 121.327 121.223 -0.306 0.000 2.083 126 L HA -0.206 4.134 4.340 0.000 0.000 0.209 126 L C 2.058 178.717 176.870 -0.352 0.000 1.083 126 L CA 1.549 56.142 54.840 -0.411 0.000 0.752 126 L CB -0.731 40.849 42.059 -0.799 0.000 0.899 126 L HN 0.294 nan 8.230 nan 0.000 0.433 127 N N -0.042 118.479 118.700 -0.299 0.000 2.216 127 N HA -0.082 4.658 4.740 0.000 0.000 0.183 127 N C 1.899 177.357 175.510 -0.088 0.000 1.017 127 N CA 1.201 54.177 53.050 -0.123 0.000 0.861 127 N CB -0.164 38.292 38.487 -0.051 0.000 0.986 127 N HN 0.267 nan 8.380 nan 0.000 0.428 128 A N -0.237 122.517 122.820 -0.110 0.000 1.930 128 A HA -0.068 4.252 4.320 0.000 0.000 0.217 128 A C 0.673 178.198 177.584 -0.097 0.000 1.175 128 A CA 1.188 53.168 52.037 -0.094 0.000 0.627 128 A CB -0.016 18.921 19.000 -0.105 0.000 0.815 128 A HN 0.214 nan 8.150 nan 0.000 0.443 129 D N -1.697 118.633 120.400 -0.117 0.000 2.438 129 D HA 0.408 5.048 4.640 0.000 0.000 0.257 129 D C -2.269 173.985 176.300 -0.077 0.000 1.148 129 D CA -2.112 51.826 54.000 -0.104 0.000 0.902 129 D CB 1.238 41.952 40.800 -0.143 0.000 1.062 129 D HN -0.037 nan 8.370 nan 0.000 0.518 130 P HA -0.083 nan 4.420 nan 0.000 0.222 130 P C 1.290 178.584 177.300 -0.010 0.000 1.147 130 P CA 1.073 64.160 63.100 -0.022 0.000 0.790 130 P CB 0.155 31.850 31.700 -0.008 0.000 0.780 131 T N -3.496 111.049 114.554 -0.016 0.000 3.051 131 T HA -0.016 4.334 4.350 0.000 0.000 0.269 131 T C 0.806 175.518 174.700 0.019 0.000 1.127 131 T CA 0.225 62.325 62.100 0.000 0.000 1.107 131 T CB -1.039 67.824 68.868 -0.008 0.000 0.898 131 T HN -0.011 nan 8.240 nan 0.000 0.517 132 I N 3.015 123.592 120.570 0.011 0.000 2.533 132 I HA 0.088 4.258 4.170 0.000 0.000 0.284 132 I C 1.409 177.563 176.117 0.061 0.000 1.109 132 I CA -0.154 61.171 61.300 0.042 0.000 1.412 132 I CB 1.098 39.109 38.000 0.019 0.000 1.396 132 I HN 0.348 nan 8.210 nan 0.000 0.543 133 S N 4.364 120.139 115.700 0.124 0.000 2.524 133 S HA 0.212 4.682 4.470 0.000 0.000 0.222 133 S C 0.520 175.143 174.600 0.038 0.000 1.040 133 S CA -0.210 58.056 58.200 0.110 0.000 0.915 133 S CB 0.283 63.597 63.200 0.191 0.000 0.831 133 S HN 0.612 nan 8.310 nan 0.000 0.492 134 H N 0.017 119.132 119.070 0.074 0.000 2.797 134 H HA 0.625 5.182 4.556 0.000 0.000 0.372 134 H C -1.278 174.120 175.328 0.117 0.000 1.168 134 H CA -0.892 55.218 56.048 0.103 0.000 1.163 134 H CB 1.972 31.784 29.762 0.082 0.000 1.778 134 H HN 0.152 nan 8.280 nan 0.000 0.551 135 I N 1.410 122.152 120.570 0.287 0.000 2.499 135 I HA 0.482 4.652 4.170 0.000 0.000 0.288 135 I C -0.298 176.021 176.117 0.338 0.000 1.048 135 I CA -0.514 60.948 61.300 0.270 0.000 1.062 135 I CB 1.865 39.996 38.000 0.218 0.000 1.238 135 I HN 0.556 nan 8.210 nan 0.000 0.426 139 H N 1.854 120.949 119.070 0.041 0.000 2.266 139 H HA 0.145 4.702 4.556 0.000 0.000 0.308 139 H C 1.261 176.624 175.328 0.057 0.000 1.057 139 H CA 1.348 57.429 56.048 0.055 0.000 1.330 139 H CB 0.541 30.331 29.762 0.047 0.000 1.400 139 H HN 0.581 nan 8.280 nan 0.000 0.503 140 S N 1.028 116.702 115.700 -0.044 0.000 2.423 140 S HA 0.066 4.536 4.470 0.000 0.000 0.317 140 S C -0.687 173.907 174.600 -0.010 0.000 1.065 140 S CA -0.677 57.451 58.200 -0.119 0.000 1.111 140 S CB 0.974 64.059 63.200 -0.192 0.000 0.968 140 S HN 0.430 nan 8.310 nan 0.000 0.474 141 E N 3.973 124.191 120.200 0.031 0.000 1.865 141 E HA 0.225 4.575 4.350 0.000 0.000 0.269 141 E C 1.028 177.680 176.600 0.087 0.000 1.177 141 E CA -0.036 56.420 56.400 0.095 0.000 0.932 141 E CB -0.155 29.589 29.700 0.074 0.000 1.066 141 E HN 0.653 nan 8.360 nan 0.000 0.405 142 T N 1.947 116.581 114.554 0.133 0.000 2.869 142 T HA -0.182 4.168 4.350 0.000 0.000 0.270 142 T C 1.455 176.242 174.700 0.145 0.000 1.082 142 T CA 1.762 63.934 62.100 0.120 0.000 1.123 142 T CB -0.197 68.745 68.868 0.124 0.000 0.856 142 T HN 0.446 nan 8.240 nan 0.000 0.499 143 T N 1.935 116.587 114.554 0.164 0.000 2.737 143 T HA -0.129 4.222 4.350 0.000 0.000 0.269 143 T C 2.256 176.939 174.700 -0.030 0.000 1.040 143 T CA 1.897 64.015 62.100 0.030 0.000 1.142 143 T CB -0.415 68.411 68.868 -0.069 0.000 0.861 143 T HN 0.746 nan 8.240 nan 0.000 0.456 144 T N -2.645 111.880 114.554 -0.047 0.000 2.986 144 T HA 0.542 4.892 4.350 0.000 0.000 0.264 144 T C 0.939 175.551 174.700 -0.147 0.000 0.964 144 T CA 0.444 62.477 62.100 -0.112 0.000 0.895 144 T CB 0.571 69.373 68.868 -0.110 0.000 1.163 144 T HN 0.711 nan 8.240 nan 0.000 0.517 148 N N 5.478 124.275 118.700 0.163 0.000 2.524 148 N HA 0.516 5.256 4.740 0.000 0.000 0.283 148 N C -2.425 173.220 175.510 0.226 0.000 1.142 148 N CA -1.405 51.755 53.050 0.184 0.000 0.984 148 N CB 1.008 39.603 38.487 0.180 0.000 1.155 148 N HN 0.430 nan 8.380 nan 0.000 0.467 149 P HA 0.095 nan 4.420 nan 0.000 0.241 149 P C 1.051 178.445 177.300 0.157 0.000 1.760 149 P CA -0.069 63.121 63.100 0.150 0.000 1.081 149 P CB -0.548 31.224 31.700 0.121 0.000 1.975 150 I N -1.611 119.046 120.570 0.146 0.000 2.454 150 I HA -0.146 4.024 4.170 0.000 0.000 0.254 150 I C 1.704 177.941 176.117 0.200 0.000 1.156 150 I CA 1.216 62.624 61.300 0.180 0.000 1.433 150 I CB -0.674 37.296 38.000 -0.051 0.000 1.082 150 I HN 0.037 nan 8.210 nan 0.000 0.432 151 D N 1.855 122.324 120.400 0.114 0.000 2.077 151 D HA -0.211 4.429 4.640 0.000 0.000 0.196 151 D C 2.078 178.445 176.300 0.111 0.000 0.986 151 D CA 1.786 55.852 54.000 0.111 0.000 0.829 151 D CB -0.045 40.801 40.800 0.076 0.000 0.983 151 D HN 0.535 nan 8.370 nan 0.000 0.453 152 E N -0.075 120.178 120.200 0.090 0.000 2.085 152 E HA -0.128 4.222 4.350 0.000 0.000 0.194 152 E C 2.338 178.956 176.600 0.031 0.000 0.994 152 E CA 0.855 57.294 56.400 0.065 0.000 0.801 152 E CB 0.094 29.833 29.700 0.064 0.000 0.743 152 E HN 0.161 nan 8.360 nan 0.000 0.453 153 V N 0.916 120.845 119.914 0.025 0.000 2.515 153 V HA -0.155 3.965 4.120 0.000 0.000 0.250 153 V C 2.315 178.211 176.094 -0.329 0.000 1.058 153 V CA 1.803 64.053 62.300 -0.083 0.000 1.064 153 V CB -0.838 30.989 31.823 0.007 0.000 0.675 153 V HN 0.402 nan 8.190 nan 0.000 0.461 154 G N -0.193 108.459 108.800 -0.246 0.000 2.408 154 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 154 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 154 G C 1.727 176.587 174.900 -0.066 0.000 1.150 154 G CA 0.924 45.862 45.100 -0.269 0.000 0.776 154 G HN 0.595 nan 8.290 nan 0.000 0.542 155 A N 0.116 122.948 122.820 0.018 0.000 1.969 155 A HA 0.155 4.476 4.320 0.000 0.000 0.218 155 A C 2.305 179.856 177.584 -0.055 0.000 1.169 155 A CA 1.130 53.163 52.037 -0.007 0.000 0.635 155 A CB -0.277 18.750 19.000 0.045 0.000 0.810 155 A HN 0.300 nan 8.150 nan 0.000 0.445 156 L N -0.466 120.732 121.223 -0.041 0.000 2.027 156 L HA -0.054 4.286 4.340 0.000 0.000 0.206 156 L C 2.955 179.866 176.870 0.068 0.000 1.074 156 L CA 1.851 56.721 54.840 0.049 0.000 0.745 156 L CB -0.920 41.141 42.059 0.003 0.000 0.898 156 L HN 0.376 nan 8.230 nan 0.000 0.433 157 A N -1.681 121.078 122.820 -0.103 0.000 1.908 157 A HA -0.300 4.020 4.320 0.000 0.000 0.218 157 A C 2.359 179.952 177.584 0.015 0.000 1.181 157 A CA 1.966 53.956 52.037 -0.078 0.000 0.627 157 A CB -0.993 17.856 19.000 -0.251 0.000 0.818 157 A HN 0.631 nan 8.150 nan 0.000 0.445 158 H N -0.982 117.966 119.070 -0.203 0.000 2.321 158 H HA -0.115 4.442 4.556 0.000 0.000 0.300 158 H C 2.463 177.670 175.328 -0.202 0.000 1.087 158 H CA 1.401 57.284 56.048 -0.276 0.000 1.319 158 H CB -0.050 29.293 29.762 -0.699 0.000 1.379 158 H HN 0.466 nan 8.280 nan 0.000 0.501 159 R N -0.161 120.191 120.500 -0.247 0.000 2.083 159 R HA -0.191 4.149 4.340 0.000 0.000 0.237 159 R C 1.257 177.302 176.300 -0.424 0.000 1.137 159 R CA 2.032 57.889 56.100 -0.405 0.000 0.951 159 R CB -0.198 29.860 30.300 -0.403 0.000 0.851 159 R HN 0.402 nan 8.270 nan 0.000 0.434 160 Y N -0.482 119.750 120.300 -0.113 0.000 2.461 160 Y HA 0.274 4.824 4.550 0.000 0.000 0.277 160 Y C 1.061 176.926 175.900 -0.058 0.000 1.182 160 Y CA 0.355 58.407 58.100 -0.080 0.000 1.276 160 Y CB 0.649 39.068 38.460 -0.068 0.000 1.087 160 Y HN 0.358 nan 8.280 nan 0.000 0.519 161 G N 1.255 110.081 108.800 0.043 0.000 2.338 161 G HA2 -0.258 3.702 3.960 0.000 0.000 0.296 161 G HA3 -0.258 3.702 3.960 0.000 0.000 0.296 161 G C -0.240 174.685 174.900 0.042 0.000 1.040 161 G CA -0.148 44.978 45.100 0.043 0.000 1.004 161 G HN 0.087 nan 8.290 nan 0.000 0.509 162 K N 0.175 120.602 120.400 0.046 0.000 2.156 162 K HA 0.561 4.881 4.320 0.000 0.000 0.254 162 K C 0.424 177.024 176.600 -0.000 0.000 0.950 162 K CA -0.613 55.677 56.287 0.004 0.000 0.849 162 K CB 1.308 33.823 32.500 0.024 0.000 1.100 162 K HN 0.101 nan 8.250 nan 0.000 0.434 163 T N 2.258 116.738 114.554 -0.124 0.000 2.814 163 T HA 0.060 4.410 4.350 0.000 0.000 0.297 163 T C -0.575 174.242 174.700 0.195 0.000 0.956 163 T CA 0.134 62.207 62.100 -0.045 0.000 1.123 163 T CB -0.152 68.504 68.868 -0.354 0.000 0.902 163 T HN 0.232 nan 8.240 nan 0.000 0.528 164 Y N 4.548 124.923 120.300 0.126 0.000 2.331 164 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 164 Y C -0.643 175.386 175.900 0.214 0.000 0.976 164 Y CA -2.021 56.171 58.100 0.155 0.000 1.137 164 Y CB 0.322 38.860 38.460 0.130 0.000 1.172 164 Y HN 0.522 nan 8.280 nan 0.000 0.478 165 I N 6.717 127.382 120.570 0.158 0.000 2.378 165 I HA 0.449 4.619 4.170 0.000 0.000 0.291 165 I C -1.019 174.974 176.117 -0.206 0.000 0.992 165 I CA -0.998 60.314 61.300 0.021 0.000 1.154 165 I CB 1.684 39.735 38.000 0.085 0.000 1.315 165 I HN 0.238 nan 8.210 nan 0.000 0.448 166 V N 4.594 124.367 119.914 -0.234 0.000 2.483 166 V HA 0.209 4.329 4.120 0.000 0.000 0.297 166 V C -0.578 175.463 176.094 -0.088 0.000 1.027 166 V CA -0.601 61.564 62.300 -0.224 0.000 0.855 166 V CB 1.967 33.572 31.823 -0.364 0.000 0.995 166 V HN 0.656 nan 8.190 nan 0.000 0.424 167 D N 4.444 124.826 120.400 -0.030 0.000 2.393 167 D HA 0.567 5.207 4.640 0.000 0.000 0.232 167 D C 0.104 176.415 176.300 0.017 0.000 1.192 167 D CA 0.232 54.220 54.000 -0.021 0.000 0.882 167 D CB 1.359 42.157 40.800 -0.003 0.000 1.038 167 D HN 0.698 nan 8.370 nan 0.000 0.499 171 S N 0.327 116.063 115.700 0.061 0.000 2.930 171 S HA 0.428 4.898 4.470 0.000 0.000 0.253 171 S C 0.116 174.834 174.600 0.196 0.000 1.083 171 S CA -0.229 58.016 58.200 0.076 0.000 0.836 171 S CB -0.504 62.654 63.200 -0.069 0.000 0.814 171 S HN 0.448 nan 8.310 nan 0.000 0.467 172 F N 4.377 124.404 119.950 0.128 0.000 2.593 172 F HA 0.431 4.958 4.527 0.000 0.000 0.393 172 F C 1.491 177.385 175.800 0.157 0.000 1.037 172 F CA 1.235 59.324 58.000 0.148 0.000 1.195 172 F CB -0.117 38.987 39.000 0.173 0.000 1.034 172 F HN 0.620 nan 8.300 nan 0.000 0.552 173 G N 3.611 112.073 108.800 -0.563 0.000 2.232 173 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 173 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 173 G C 0.977 175.778 174.900 -0.165 0.000 0.996 173 G CA 0.120 44.976 45.100 -0.408 0.000 0.626 173 G HN 1.443 nan 8.290 nan 0.000 0.509 174 G N -0.478 108.308 108.800 -0.023 0.000 2.944 174 G HA2 0.556 4.516 3.960 0.000 0.000 0.223 174 G HA3 0.556 4.516 3.960 0.000 0.000 0.223 174 G C 0.305 175.290 174.900 0.141 0.000 1.071 174 G CA 0.360 45.510 45.100 0.083 0.000 0.806 174 G HN 0.594 nan 8.290 nan 0.000 0.538 175 I N 2.544 123.145 120.570 0.052 0.000 2.478 175 I HA 0.292 4.463 4.170 0.000 0.000 0.287 175 I C -2.076 173.978 176.117 -0.104 0.000 1.042 175 I CA -2.070 59.208 61.300 -0.036 0.000 1.067 175 I CB 2.585 40.629 38.000 0.074 0.000 1.233 175 I HN -0.076 nan 8.210 nan 0.000 0.431 179 I N 0.672 121.133 120.570 -0.182 0.000 2.399 179 I HA -0.140 4.030 4.170 0.000 0.000 0.254 179 I C 1.815 177.785 176.117 -0.245 0.000 1.146 179 I CA 1.560 62.733 61.300 -0.212 0.000 1.412 179 I CB -0.224 37.622 38.000 -0.256 0.000 1.076 179 I HN 0.216 nan 8.210 nan 0.000 0.432 180 A N 1.644 124.251 122.820 -0.356 0.000 1.873 180 A HA 0.095 4.415 4.320 0.000 0.000 0.215 180 A C 2.604 180.039 177.584 -0.247 0.000 1.186 180 A CA 1.688 53.599 52.037 -0.210 0.000 0.616 180 A CB -1.027 17.869 19.000 -0.175 0.000 0.823 180 A HN 0.573 nan 8.150 nan 0.000 0.442 181 A N -0.427 122.243 122.820 -0.249 0.000 1.972 181 A HA 0.033 4.354 4.320 0.000 0.000 0.219 181 A C 1.928 179.242 177.584 -0.450 0.000 1.169 181 A CA 1.331 53.184 52.037 -0.307 0.000 0.635 181 A CB -0.525 18.377 19.000 -0.163 0.000 0.810 181 A HN 0.464 nan 8.150 nan 0.000 0.446 182 L N -1.370 119.695 121.223 -0.264 0.000 2.599 182 L HA 0.046 4.386 4.340 0.000 0.000 0.230 182 L C 0.229 177.125 176.870 0.044 0.000 1.141 182 L CA 0.075 54.863 54.840 -0.087 0.000 0.877 182 L CB -0.554 41.511 42.059 0.010 0.000 1.009 182 L HN 0.560 nan 8.230 nan 0.000 0.447 183 H N -1.369 117.749 119.070 0.079 0.000 2.899 183 H HA -0.120 4.436 4.556 0.000 0.000 0.282 183 H C 0.347 175.831 175.328 0.261 0.000 1.198 183 H CA 0.464 56.568 56.048 0.094 0.000 1.140 183 H CB -2.043 27.734 29.762 0.025 0.000 1.317 183 H HN 0.318 nan 8.280 nan 0.000 0.375 184 I N 1.693 122.418 120.570 0.259 0.000 2.416 184 I HA -0.004 4.166 4.170 0.000 0.000 0.288 184 I C 1.347 177.565 176.117 0.167 0.000 1.051 184 I CA 0.176 61.577 61.300 0.168 0.000 1.375 184 I CB 0.902 38.875 38.000 -0.045 0.000 1.407 184 I HN 0.038 nan 8.210 nan 0.000 0.516 185 D N 4.811 125.282 120.400 0.117 0.000 2.277 185 D HA 0.003 4.644 4.640 0.000 0.000 0.209 185 D C -0.503 175.575 176.300 -0.371 0.000 0.970 185 D CA 1.407 55.354 54.000 -0.089 0.000 0.874 185 D CB 0.404 41.202 40.800 -0.003 0.000 0.982 185 D HN 0.359 nan 8.370 nan 0.000 0.504 186 Y N 0.375 120.680 120.300 0.008 0.000 2.322 186 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 186 Y C -0.685 175.168 175.900 -0.078 0.000 1.027 186 Y CA -0.917 57.167 58.100 -0.025 0.000 1.179 186 Y CB 1.730 40.180 38.460 -0.017 0.000 1.136 186 Y HN -0.245 nan 8.280 nan 0.000 0.449 187 L N 5.496 126.733 121.223 0.023 0.000 2.287 187 L HA 0.696 5.036 4.340 0.000 0.000 0.287 187 L C -1.151 175.667 176.870 -0.088 0.000 1.022 187 L CA -0.366 54.429 54.840 -0.076 0.000 0.814 187 L CB 0.464 42.430 42.059 -0.155 0.000 1.217 187 L HN 0.520 nan 8.230 nan 0.000 0.420 188 I N 4.110 124.615 120.570 -0.108 0.000 2.412 188 I HA 0.641 4.811 4.170 0.000 0.000 0.296 188 I C 0.150 176.100 176.117 -0.278 0.000 0.987 188 I CA -0.188 61.011 61.300 -0.168 0.000 1.180 188 I CB 1.804 39.738 38.000 -0.110 0.000 1.340 188 I HN 0.633 nan 8.210 nan 0.000 0.455 189 S N 2.869 118.232 115.700 -0.561 0.000 2.625 189 S HA 0.544 5.015 4.470 0.000 0.000 0.271 189 S C -1.058 172.979 174.600 -0.938 0.000 1.161 189 S CA -0.484 57.347 58.200 -0.614 0.000 0.820 189 S CB 1.972 64.952 63.200 -0.366 0.000 1.137 189 S HN 0.625 nan 8.310 nan 0.000 0.470 190 S N 0.375 115.767 115.700 -0.513 0.000 2.654 190 S HA 0.714 5.184 4.470 0.000 0.000 0.283 190 S C 0.879 175.357 174.600 -0.205 0.000 1.180 190 S CA 0.087 58.050 58.200 -0.396 0.000 1.021 190 S CB 1.207 64.283 63.200 -0.206 0.000 1.018 190 S HN 1.033 nan 8.310 nan 0.000 0.532 191 A N 2.502 125.139 122.820 -0.304 0.000 2.095 191 A HA 0.153 4.473 4.320 0.000 0.000 0.212 191 A C 1.001 178.623 177.584 0.064 0.000 1.162 191 A CA 0.793 52.675 52.037 -0.259 0.000 0.753 191 A CB -0.668 17.668 19.000 -1.106 0.000 0.840 191 A HN 0.941 nan 8.150 nan 0.000 0.468 192 N N -1.437 117.251 118.700 -0.021 0.000 2.328 192 N HA 0.234 4.974 4.740 0.000 0.000 0.247 192 N C 0.259 175.791 175.510 0.037 0.000 1.165 192 N CA -0.233 52.838 53.050 0.036 0.000 0.873 192 N CB 0.500 38.982 38.487 -0.008 0.000 1.125 192 N HN 0.307 nan 8.380 nan 0.000 0.513 193 K N -0.517 119.924 120.400 0.069 0.000 4.675 193 K HA 0.327 4.647 4.320 0.000 0.000 0.244 193 K C 0.761 177.431 176.600 0.117 0.000 1.075 193 K CA -0.181 56.136 56.287 0.050 0.000 1.964 193 K CB -0.456 32.051 32.500 0.011 0.000 2.954 193 K HN 0.059 nan 8.250 nan 0.000 0.670 194 C N 1.683 121.078 119.300 0.158 0.000 2.410 194 C HA -0.013 4.447 4.460 0.000 0.000 0.281 194 C C 2.464 177.566 174.990 0.187 0.000 1.318 194 C CA 0.663 59.834 59.018 0.256 0.000 1.776 194 C CB -0.838 27.049 27.740 0.244 0.000 1.942 194 C HN 0.431 nan 8.230 nan 0.000 0.508 195 I N -0.028 120.657 120.570 0.191 0.000 3.111 195 I HA -0.120 4.050 4.170 0.000 0.000 0.272 195 I C 1.008 177.203 176.117 0.130 0.000 1.268 195 I CA 0.896 62.285 61.300 0.149 0.000 1.467 195 I CB -0.441 37.743 38.000 0.307 0.000 1.087 195 I HN 0.464 nan 8.210 nan 0.000 0.467 196 Q N 0.217 120.116 119.800 0.165 0.000 2.494 196 Q HA -0.160 4.180 4.340 0.000 0.000 0.272 196 Q C 0.591 176.684 176.000 0.155 0.000 1.145 196 Q CA 0.234 56.120 55.803 0.138 0.000 0.943 196 Q CB -2.074 26.731 28.738 0.112 0.000 1.338 196 Q HN 0.679 nan 8.270 nan 0.000 0.492 197 G N -0.544 108.399 108.800 0.239 0.000 2.509 197 G HA2 0.577 4.537 3.960 0.000 0.000 0.269 197 G HA3 0.577 4.537 3.960 0.000 0.000 0.269 197 G C -0.389 174.634 174.900 0.206 0.000 1.416 197 G CA -0.291 44.995 45.100 0.309 0.000 1.052 197 G HN 0.068 nan 8.290 nan 0.000 0.542 198 V N 1.952 121.992 119.914 0.210 0.000 2.667 198 V HA 0.457 4.577 4.120 0.000 0.000 0.308 198 V C -1.806 174.326 176.094 0.063 0.000 1.048 198 V CA -1.476 60.904 62.300 0.133 0.000 0.928 198 V CB 2.288 34.207 31.823 0.160 0.000 1.004 198 V HN 0.622 nan 8.190 nan 0.000 0.444 199 P HA 0.304 nan 4.420 nan 0.000 0.269 199 P C 0.336 177.649 177.300 0.021 0.000 1.215 199 P CA 0.563 63.643 63.100 -0.032 0.000 0.780 199 P CB 1.335 33.023 31.700 -0.020 0.000 0.898 200 G N 1.073 109.874 108.800 0.002 0.000 3.617 200 G HA2 0.076 4.037 3.960 0.000 0.000 0.217 200 G HA3 0.076 4.037 3.960 0.000 0.000 0.217 200 G C -0.431 174.604 174.900 0.225 0.000 0.967 200 G CA -0.103 45.074 45.100 0.129 0.000 0.878 200 G HN 0.607 nan 8.290 nan 0.000 0.439 201 F N -0.310 119.644 119.950 0.008 0.000 2.713 201 F HA 0.931 5.458 4.527 0.000 0.000 0.311 201 F C -0.380 175.424 175.800 0.006 0.000 1.141 201 F CA -1.318 56.718 58.000 0.061 0.000 0.939 201 F CB 0.967 40.114 39.000 0.246 0.000 1.325 201 F HN 0.661 nan 8.300 nan 0.000 0.453 202 A N 0.974 123.822 122.820 0.047 0.000 2.437 202 A HA 0.991 5.311 4.320 0.000 0.000 0.288 202 A C -1.703 175.937 177.584 0.093 0.000 1.201 202 A CA -0.632 51.295 52.037 -0.185 0.000 0.795 202 A CB 1.574 20.457 19.000 -0.195 0.000 1.359 202 A HN 1.402 nan 8.150 nan 0.000 0.435 203 F N -2.656 117.283 119.950 -0.019 0.000 2.662 203 F HA 0.779 5.306 4.527 0.000 0.000 0.312 203 F C -1.268 174.512 175.800 -0.034 0.000 1.113 203 F CA -1.301 56.705 58.000 0.010 0.000 0.951 203 F CB 1.268 40.284 39.000 0.026 0.000 1.344 203 F HN 0.343 nan 8.300 nan 0.000 0.462 204 V N 2.755 122.811 119.914 0.236 0.000 2.638 204 V HA 0.475 4.595 4.120 0.000 0.000 0.306 204 V C -0.486 175.677 176.094 0.114 0.000 1.052 204 V CA -0.713 61.663 62.300 0.126 0.000 0.885 204 V CB 1.893 33.777 31.823 0.103 0.000 0.999 204 V HN 0.724 nan 8.190 nan 0.000 0.424 205 I N 4.306 124.910 120.570 0.057 0.000 2.328 205 I HA 0.753 4.923 4.170 0.000 0.000 0.287 205 I C 0.324 176.443 176.117 0.003 0.000 1.012 205 I CA -0.247 61.059 61.300 0.011 0.000 1.195 205 I CB 1.481 39.447 38.000 -0.057 0.000 1.350 205 I HN 0.709 nan 8.210 nan 0.000 0.464 206 A N 6.500 129.267 122.820 -0.088 0.000 2.384 206 A HA 0.632 4.952 4.320 0.000 0.000 0.312 206 A C -0.314 176.984 177.584 -0.478 0.000 1.113 206 A CA -0.825 51.014 52.037 -0.331 0.000 0.779 206 A CB 1.430 20.107 19.000 -0.538 0.000 1.307 206 A HN 0.748 nan 8.150 nan 0.000 0.436 207 R N 0.855 120.875 120.500 -0.801 0.000 2.351 207 R HA 0.065 4.405 4.340 0.000 0.000 0.318 207 R C 0.813 176.700 176.300 -0.689 0.000 1.055 207 R CA 0.209 55.655 56.100 -1.091 0.000 0.968 207 R CB 0.317 30.087 30.300 -0.882 0.000 0.974 207 R HN 0.988 nan 8.270 nan 0.000 0.439 208 E N 2.969 122.837 120.200 -0.553 0.000 2.097 208 E HA -0.341 4.009 4.350 0.000 0.000 0.196 208 E C 1.471 177.895 176.600 -0.292 0.000 1.000 208 E CA 1.648 57.803 56.400 -0.410 0.000 0.804 208 E CB 0.159 29.755 29.700 -0.173 0.000 0.740 208 E HN 0.729 nan 8.360 nan 0.000 0.454 209 Q N -0.278 119.378 119.800 -0.241 0.000 2.197 209 Q HA -0.215 4.125 4.340 0.000 0.000 0.207 209 Q C 1.658 177.588 176.000 -0.116 0.000 0.984 209 Q CA 1.447 57.168 55.803 -0.137 0.000 0.869 209 Q CB 0.187 28.849 28.738 -0.127 0.000 0.906 209 Q HN 0.065 nan 8.270 nan 0.000 0.426 210 K N 0.241 120.528 120.400 -0.189 0.000 2.044 210 K HA -0.024 4.297 4.320 0.000 0.000 0.204 210 K C 2.069 178.659 176.600 -0.017 0.000 1.045 210 K CA 0.414 56.651 56.287 -0.083 0.000 0.951 210 K CB -0.665 31.753 32.500 -0.138 0.000 0.738 210 K HN 0.270 nan 8.250 nan 0.000 0.443 211 L N 1.253 122.367 121.223 -0.182 0.000 2.079 211 L HA -0.164 4.176 4.340 0.000 0.000 0.210 211 L C 2.214 179.087 176.870 0.004 0.000 1.081 211 L CA 1.355 56.106 54.840 -0.149 0.000 0.752 211 L CB -0.433 41.246 42.059 -0.633 0.000 0.896 211 L HN 0.126 nan 8.230 nan 0.000 0.433 212 A N -0.535 122.270 122.820 -0.027 0.000 2.076 212 A HA -0.120 4.200 4.320 0.000 0.000 0.220 212 A C 1.945 179.683 177.584 0.257 0.000 1.160 212 A CA 1.569 53.787 52.037 0.301 0.000 0.653 212 A CB -0.527 18.608 19.000 0.224 0.000 0.801 212 A HN 0.504 nan 8.150 nan 0.000 0.455 213 A N -2.151 120.722 122.820 0.088 0.000 2.460 213 A HA 0.343 4.663 4.320 0.000 0.000 0.258 213 A C 1.035 178.475 177.584 -0.239 0.000 1.300 213 A CA 0.380 52.401 52.037 -0.026 0.000 0.913 213 A CB -0.687 18.327 19.000 0.022 0.000 1.031 213 A HN 0.482 nan 8.150 nan 0.000 0.512 214 C N 0.345 119.466 119.300 -0.298 0.000 2.688 214 C HA 0.229 4.689 4.460 0.000 0.000 0.297 214 C C 0.978 175.422 174.990 -0.910 0.000 1.308 214 C CA -0.623 57.964 59.018 -0.718 0.000 1.726 214 C CB -1.832 25.826 27.740 -0.137 0.000 1.982 214 C HN 0.569 nan 8.230 nan 0.000 0.604 215 K N 1.114 120.821 120.400 -1.155 0.000 2.447 215 K HA 0.353 4.673 4.320 0.000 0.000 0.281 215 K C 1.284 177.600 176.600 -0.472 0.000 1.031 215 K CA 1.221 56.816 56.287 -1.152 0.000 1.019 215 K CB 0.034 31.912 32.500 -1.037 0.000 0.918 215 K HN 0.495 nan 8.250 nan 0.000 0.476 216 G N 3.275 111.939 108.800 -0.226 0.000 2.179 216 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 216 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 216 G C 0.648 175.601 174.900 0.089 0.000 0.977 216 G CA 0.643 45.720 45.100 -0.038 0.000 0.641 216 G HN 0.949 nan 8.290 nan 0.000 0.533 217 H N 0.109 119.148 119.070 -0.053 0.000 2.326 217 H HA 0.153 4.709 4.556 0.000 0.000 0.301 217 H C 2.032 177.353 175.328 -0.011 0.000 1.081 217 H CA 0.830 56.860 56.048 -0.030 0.000 1.334 217 H CB 0.110 29.854 29.762 -0.031 0.000 1.385 217 H HN 0.407 nan 8.280 nan 0.000 0.504 218 S N 0.624 116.411 115.700 0.146 0.000 2.549 218 S HA 0.002 4.472 4.470 0.000 0.000 0.279 218 S C 1.281 175.923 174.600 0.071 0.000 1.321 218 S CA -0.454 57.801 58.200 0.092 0.000 1.054 218 S CB 0.965 64.226 63.200 0.102 0.000 0.899 218 S HN 0.329 nan 8.310 nan 0.000 0.497 219 R N 2.800 123.329 120.500 0.047 0.000 2.312 219 R HA 0.131 4.471 4.340 0.000 0.000 0.205 219 R C 0.195 176.522 176.300 0.045 0.000 0.904 219 R CA 0.118 56.241 56.100 0.039 0.000 1.052 219 R CB -0.049 30.262 30.300 0.019 0.000 1.014 219 R HN 0.555 nan 8.270 nan 0.000 0.503 220 S N 0.514 116.248 115.700 0.056 0.000 2.437 220 S HA 0.175 4.646 4.470 0.000 0.000 0.305 220 S C 0.759 175.425 174.600 0.109 0.000 1.109 220 S CA -0.722 57.519 58.200 0.067 0.000 1.099 220 S CB 1.434 64.664 63.200 0.050 0.000 1.004 220 S HN 0.259 nan 8.310 nan 0.000 0.475 221 L N 5.442 126.744 121.223 0.132 0.000 2.044 221 L HA 0.122 4.462 4.340 0.000 0.000 0.205 221 L C 2.344 179.385 176.870 0.285 0.000 1.075 221 L CA 1.957 56.917 54.840 0.200 0.000 0.747 221 L CB -1.049 41.136 42.059 0.210 0.000 0.903 221 L HN 0.747 nan 8.230 nan 0.000 0.435 222 S N -0.279 115.593 115.700 0.287 0.000 2.370 222 S HA -0.091 4.379 4.470 0.000 0.000 0.226 222 S C 1.561 176.328 174.600 0.278 0.000 1.033 222 S CA 1.541 59.966 58.200 0.374 0.000 1.011 222 S CB -0.375 62.980 63.200 0.258 0.000 0.852 222 S HN 0.424 nan 8.310 nan 0.000 0.457 223 L N 1.406 122.740 121.223 0.184 0.000 2.791 223 L HA 0.270 4.610 4.340 0.000 0.000 0.239 223 L C 0.014 176.961 176.870 0.129 0.000 1.203 223 L CA -0.225 54.703 54.840 0.147 0.000 1.002 223 L CB -0.101 42.010 42.059 0.086 0.000 1.295 223 L HN 0.052 nan 8.230 nan 0.000 0.504 224 D N 1.092 121.579 120.400 0.145 0.000 2.402 224 D HA 0.019 4.660 4.640 0.000 0.000 0.235 224 D C 0.928 177.319 176.300 0.152 0.000 1.226 224 D CA -0.096 53.992 54.000 0.147 0.000 0.918 224 D CB 1.254 42.149 40.800 0.158 0.000 1.043 224 D HN 0.012 nan 8.370 nan 0.000 0.506 225 L N 5.624 126.936 121.223 0.150 0.000 2.083 225 L HA -0.153 4.187 4.340 0.000 0.000 0.209 225 L C 1.773 178.764 176.870 0.203 0.000 1.083 225 L CA 1.586 56.515 54.840 0.149 0.000 0.752 225 L CB -0.852 41.280 42.059 0.121 0.000 0.899 225 L HN 0.572 nan 8.230 nan 0.000 0.433 226 Y N -0.203 120.176 120.300 0.132 0.000 2.114 226 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 226 Y C 2.398 178.419 175.900 0.201 0.000 1.143 226 Y CA 1.986 60.207 58.100 0.202 0.000 1.135 226 Y CB -0.563 37.968 38.460 0.118 0.000 0.980 226 Y HN 0.197 nan 8.280 nan 0.000 0.499 227 A N 0.041 123.016 122.820 0.259 0.000 1.908 227 A HA -0.309 4.011 4.320 0.000 0.000 0.218 227 A C 2.162 179.724 177.584 -0.038 0.000 1.181 227 A CA 2.082 54.181 52.037 0.104 0.000 0.627 227 A CB -1.049 18.034 19.000 0.137 0.000 0.818 227 A HN 0.637 nan 8.150 nan 0.000 0.445 228 Q N -1.416 118.384 119.800 0.000 0.000 2.061 228 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 228 Q C 1.789 177.748 176.000 -0.068 0.000 0.984 228 Q CA 2.348 58.119 55.803 -0.053 0.000 0.846 228 Q CB -0.503 28.235 28.738 0.000 0.000 0.902 228 Q HN 0.770 nan 8.270 nan 0.000 0.421 229 W N 0.610 121.783 121.300 -0.211 0.000 2.355 229 W HA -0.122 4.539 4.660 0.000 0.000 0.309 229 W C 1.860 178.203 176.519 -0.293 0.000 1.206 229 W CA 1.479 58.676 57.345 -0.246 0.000 1.284 229 W CB -0.239 29.083 29.460 -0.229 0.000 1.145 229 W HN 0.036 nan 8.180 nan 0.000 0.502 230 R N 0.396 120.543 120.500 -0.589 0.000 2.105 230 R HA -0.147 4.194 4.340 0.000 0.000 0.239 230 R C 1.541 177.537 176.300 -0.507 0.000 1.135 230 R CA 1.128 56.769 56.100 -0.766 0.000 0.967 230 R CB -1.749 28.190 30.300 -0.603 0.000 0.861 230 R HN 0.239 nan 8.270 nan 0.000 0.442 234 D N 1.102 121.249 120.400 -0.422 0.000 2.234 234 D HA 0.015 4.656 4.640 0.000 0.000 0.205 234 D C 0.380 176.461 176.300 -0.367 0.000 0.962 234 D CA 0.773 54.564 54.000 -0.349 0.000 0.855 234 D CB -0.119 40.522 40.800 -0.265 0.000 0.951 234 D HN 0.174 nan 8.370 nan 0.000 0.500 235 N N 0.539 119.043 118.700 -0.327 0.000 2.467 235 N HA 0.040 4.780 4.740 0.000 0.000 0.278 235 N C -0.866 174.528 175.510 -0.194 0.000 1.306 235 N CA -0.300 52.595 53.050 -0.257 0.000 0.905 235 N CB 0.175 38.594 38.487 -0.114 0.000 1.236 235 N HN 0.027 nan 8.380 nan 0.000 0.509 236 H N 0.223 119.206 119.070 -0.145 0.000 2.677 236 H HA -0.175 4.381 4.556 0.000 0.000 0.321 236 H C 1.376 176.613 175.328 -0.152 0.000 1.171 236 H CA 1.062 57.024 56.048 -0.143 0.000 1.139 236 H CB -1.512 28.170 29.762 -0.135 0.000 1.515 236 H HN 0.703 nan 8.280 nan 0.000 0.423 237 G N -0.598 108.135 108.800 -0.112 0.000 2.179 237 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 237 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 237 G C 0.430 175.245 174.900 -0.141 0.000 0.977 237 G CA 0.416 45.420 45.100 -0.161 0.000 0.641 237 G HN 0.509 nan 8.290 nan 0.000 0.533 238 K N 0.247 120.612 120.400 -0.059 0.000 2.451 238 K HA 0.192 4.512 4.320 0.000 0.000 0.280 238 K C -0.109 176.539 176.600 0.080 0.000 1.020 238 K CA -0.299 56.032 56.287 0.073 0.000 1.008 238 K CB 0.070 32.602 32.500 0.054 0.000 0.917 238 K HN 0.212 nan 8.250 nan 0.000 0.478 239 W N 4.192 125.482 121.300 -0.017 0.000 2.315 239 W HA 0.305 4.965 4.660 0.000 0.000 0.316 239 W C 1.576 178.047 176.519 -0.081 0.000 1.211 239 W CA -0.626 56.693 57.345 -0.043 0.000 1.201 239 W CB 0.392 29.861 29.460 0.016 0.000 1.184 239 W HN 0.680 nan 8.180 nan 0.000 0.544 240 R N 1.020 121.502 120.500 -0.031 0.000 2.096 240 R HA -0.139 4.201 4.340 0.000 0.000 0.240 240 R C 0.112 176.334 176.300 -0.130 0.000 1.139 240 R CA 1.253 57.186 56.100 -0.279 0.000 0.952 240 R CB -0.371 29.451 30.300 -0.796 0.000 0.854 240 R HN 0.235 nan 8.270 nan 0.000 0.436 241 F N -0.848 119.224 119.950 0.204 0.000 2.585 241 F HA 0.284 4.812 4.527 0.000 0.000 0.350 241 F C 0.762 176.626 175.800 0.107 0.000 1.074 241 F CA -1.634 56.451 58.000 0.142 0.000 1.032 241 F CB -0.112 38.962 39.000 0.124 0.000 1.330 241 F HN -0.297 nan 8.300 nan 0.000 0.495 242 T N 1.254 115.961 114.554 0.255 0.000 2.933 242 T HA 0.334 4.684 4.350 0.000 0.000 0.306 242 T C 0.060 174.711 174.700 -0.082 0.000 1.045 242 T CA -0.025 62.109 62.100 0.057 0.000 1.143 242 T CB -0.121 68.766 68.868 0.032 0.000 1.003 242 T HN 0.671 nan 8.240 nan 0.000 0.540 243 S N 3.197 118.691 115.700 -0.343 0.000 2.621 243 S HA 0.588 5.058 4.470 0.000 0.000 0.302 243 S C -2.768 171.539 174.600 -0.489 0.000 1.093 243 S CA -1.775 55.980 58.200 -0.742 0.000 1.017 243 S CB 1.788 63.851 63.200 -1.895 0.000 1.077 243 S HN 0.483 nan 8.310 nan 0.000 0.517 244 P HA 0.124 nan 4.420 nan 0.000 0.230 244 P C 1.343 178.572 177.300 -0.117 0.000 1.791 244 P CA -0.143 62.876 63.100 -0.135 0.000 1.020 244 P CB -0.519 31.184 31.700 0.005 0.000 1.977 245 T N -1.279 113.129 114.554 -0.242 0.000 2.649 245 T HA -0.316 4.034 4.350 0.000 0.000 0.268 245 T C 1.625 176.251 174.700 -0.123 0.000 1.036 245 T CA 1.424 63.334 62.100 -0.317 0.000 1.157 245 T CB -1.340 67.109 68.868 -0.697 0.000 0.861 245 T HN 0.360 nan 8.240 nan 0.000 0.445 246 H N 1.605 120.678 119.070 0.005 0.000 2.352 246 H HA -0.060 4.496 4.556 0.000 0.000 0.299 246 H C 2.994 178.415 175.328 0.154 0.000 1.097 246 H CA 2.115 58.215 56.048 0.086 0.000 1.311 246 H CB -0.820 28.976 29.762 0.056 0.000 1.377 246 H HN 0.734 nan 8.280 nan 0.000 0.504 247 T N -0.908 113.821 114.554 0.292 0.000 2.951 247 T HA -0.037 4.313 4.350 0.000 0.000 0.268 247 T C 2.260 177.240 174.700 0.467 0.000 1.073 247 T CA 0.937 63.243 62.100 0.343 0.000 1.134 247 T CB -0.775 68.301 68.868 0.346 0.000 0.884 247 T HN 0.050 nan 8.240 nan 0.000 0.479 248 V N 1.046 121.162 119.914 0.337 0.000 2.427 248 V HA -0.014 4.106 4.120 0.000 0.000 0.248 248 V C 2.627 178.937 176.094 0.359 0.000 1.051 248 V CA 1.042 63.525 62.300 0.305 0.000 1.048 248 V CB -0.709 31.196 31.823 0.138 0.000 0.666 248 V HN 0.330 nan 8.190 nan 0.000 0.456 249 L N 0.463 121.856 121.223 0.283 0.000 2.083 249 L HA -0.068 4.272 4.340 0.000 0.000 0.209 249 L C 2.577 179.595 176.870 0.246 0.000 1.083 249 L CA 2.200 57.179 54.840 0.231 0.000 0.752 249 L CB -1.209 40.966 42.059 0.195 0.000 0.899 249 L HN 0.291 nan 8.230 nan 0.000 0.433 250 A N -1.560 121.435 122.820 0.292 0.000 1.930 250 A HA -0.245 4.075 4.320 0.000 0.000 0.217 250 A C 2.249 180.018 177.584 0.308 0.000 1.175 250 A CA 1.385 53.585 52.037 0.272 0.000 0.627 250 A CB -0.871 18.291 19.000 0.270 0.000 0.815 250 A HN 0.377 nan 8.150 nan 0.000 0.443 251 F N 0.953 121.060 119.950 0.262 0.000 2.186 251 F HA -0.005 4.522 4.527 0.000 0.000 0.299 251 F C 2.500 178.413 175.800 0.188 0.000 1.090 251 F CA 0.788 58.953 58.000 0.274 0.000 1.307 251 F CB -0.488 38.819 39.000 0.511 0.000 1.019 251 F HN 0.246 nan 8.300 nan 0.000 0.489 252 A N -0.282 122.636 122.820 0.163 0.000 1.902 252 A HA -0.265 4.056 4.320 0.000 0.000 0.217 252 A C 2.105 179.660 177.584 -0.048 0.000 1.181 252 A CA 1.845 53.886 52.037 0.007 0.000 0.623 252 A CB -0.961 18.079 19.000 0.065 0.000 0.818 252 A HN 0.486 nan 8.150 nan 0.000 0.443 253 Q N -0.125 119.687 119.800 0.020 0.000 2.119 253 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 253 Q C 1.987 177.973 176.000 -0.023 0.000 0.972 253 Q CA 2.021 57.832 55.803 0.013 0.000 0.847 253 Q CB -0.613 28.164 28.738 0.066 0.000 0.903 253 Q HN 0.544 nan 8.270 nan 0.000 0.433 254 A N 0.152 122.949 122.820 -0.039 0.000 1.933 254 A HA -0.124 4.196 4.320 0.000 0.000 0.218 254 A C 2.090 179.575 177.584 -0.165 0.000 1.175 254 A CA 1.387 53.383 52.037 -0.069 0.000 0.628 254 A CB -0.726 18.254 19.000 -0.032 0.000 0.814 254 A HN 0.460 nan 8.150 nan 0.000 0.444 255 L N -0.992 120.053 121.223 -0.296 0.000 2.093 255 L HA -0.167 4.174 4.340 0.000 0.000 0.208 255 L C 2.610 179.387 176.870 -0.154 0.000 1.085 255 L CA 1.759 56.428 54.840 -0.284 0.000 0.755 255 L CB -0.366 41.478 42.059 -0.358 0.000 0.904 255 L HN 0.433 nan 8.230 nan 0.000 0.435 256 K N 0.449 120.781 120.400 -0.114 0.000 2.026 256 K HA -0.203 4.117 4.320 0.000 0.000 0.208 256 K C 1.927 178.494 176.600 -0.054 0.000 1.048 256 K CA 1.511 57.756 56.287 -0.069 0.000 0.929 256 K CB 0.068 32.541 32.500 -0.046 0.000 0.713 256 K HN 0.289 nan 8.250 nan 0.000 0.439 257 E N 0.261 120.434 120.200 -0.045 0.000 2.208 257 E HA -0.168 4.182 4.350 0.000 0.000 0.193 257 E C 1.826 178.403 176.600 -0.038 0.000 0.988 257 E CA 0.575 56.961 56.400 -0.024 0.000 0.828 257 E CB 0.032 29.733 29.700 0.002 0.000 0.763 257 E HN 0.184 nan 8.360 nan 0.000 0.478 258 L N 0.788 121.970 121.223 -0.069 0.000 2.056 258 L HA -0.049 4.291 4.340 0.000 0.000 0.207 258 L C 2.153 178.975 176.870 -0.080 0.000 1.078 258 L CA 1.914 56.702 54.840 -0.087 0.000 0.749 258 L CB -0.596 41.391 42.059 -0.120 0.000 0.901 258 L HN 0.003 nan 8.230 nan 0.000 0.433 259 A N -0.684 122.090 122.820 -0.076 0.000 1.902 259 A HA -0.169 4.151 4.320 0.000 0.000 0.217 259 A C 2.288 179.845 177.584 -0.046 0.000 1.181 259 A CA 1.554 53.553 52.037 -0.063 0.000 0.623 259 A CB -0.527 18.437 19.000 -0.061 0.000 0.818 259 A HN 0.366 nan 8.150 nan 0.000 0.443 260 K N -0.297 120.081 120.400 -0.037 0.000 2.148 260 K HA -0.137 4.184 4.320 0.000 0.000 0.204 260 K C 1.891 178.480 176.600 -0.018 0.000 1.050 260 K CA 1.495 57.768 56.287 -0.023 0.000 0.942 260 K CB -0.248 32.243 32.500 -0.015 0.000 0.724 260 K HN 0.778 nan 8.250 nan 0.000 0.446 261 E N -0.614 119.573 120.200 -0.022 0.000 2.204 261 E HA -0.119 4.231 4.350 0.000 0.000 0.194 261 E C 0.542 177.125 176.600 -0.028 0.000 0.989 261 E CA 1.061 57.451 56.400 -0.015 0.000 0.824 261 E CB 0.194 29.877 29.700 -0.027 0.000 0.756 261 E HN 0.397 nan 8.360 nan 0.000 0.477 262 G N -0.725 108.050 108.800 -0.041 0.000 2.174 262 G HA2 0.042 4.002 3.960 0.000 0.000 0.140 262 G HA3 0.042 4.002 3.960 0.000 0.000 0.140 262 G C 0.488 175.355 174.900 -0.056 0.000 1.031 262 G CA -0.160 44.916 45.100 -0.041 0.000 0.728 262 G HN 0.776 nan 8.290 nan 0.000 0.496 263 G N -1.501 107.255 108.800 -0.073 0.000 2.725 263 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 263 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 263 G C 1.014 175.846 174.900 -0.113 0.000 1.357 263 G CA 0.151 45.196 45.100 -0.092 0.000 0.866 263 G HN 1.211 nan 8.290 nan 0.000 0.548 264 V N 0.829 120.666 119.914 -0.129 0.000 2.332 264 V HA -0.089 4.031 4.120 0.000 0.000 0.248 264 V C 3.485 179.530 176.094 -0.081 0.000 1.055 264 V CA 3.536 65.752 62.300 -0.140 0.000 1.038 264 V CB -1.488 30.234 31.823 -0.169 0.000 0.651 264 V HN 1.820 nan 8.190 nan 0.000 0.450 265 A N 0.079 122.864 122.820 -0.058 0.000 1.917 265 A HA -0.207 4.113 4.320 0.000 0.000 0.219 265 A C 2.422 180.012 177.584 0.010 0.000 1.182 265 A CA 2.540 54.572 52.037 -0.007 0.000 0.633 265 A CB -0.829 18.161 19.000 -0.016 0.000 0.819 265 A HN 0.604 nan 8.150 nan 0.000 0.448 266 A N -0.600 122.198 122.820 -0.037 0.000 1.872 266 A HA -0.096 4.224 4.320 0.000 0.000 0.214 266 A C 2.234 179.755 177.584 -0.105 0.000 1.187 266 A CA 1.716 53.723 52.037 -0.050 0.000 0.614 266 A CB -0.488 18.482 19.000 -0.050 0.000 0.826 266 A HN 0.549 nan 8.150 nan 0.000 0.442 267 R N -1.068 119.327 120.500 -0.176 0.000 2.091 267 R HA -0.211 4.129 4.340 0.000 0.000 0.238 267 R C 2.249 178.293 176.300 -0.426 0.000 1.136 267 R CA 1.817 57.689 56.100 -0.381 0.000 0.959 267 R CB -0.576 29.451 30.300 -0.455 0.000 0.856 267 R HN 0.805 nan 8.270 nan 0.000 0.437 268 H N -0.129 118.774 119.070 -0.278 0.000 2.352 268 H HA -0.130 4.426 4.556 0.000 0.000 0.299 268 H C 1.548 176.843 175.328 -0.056 0.000 1.097 268 H CA 1.738 57.706 56.048 -0.133 0.000 1.311 268 H CB 0.285 30.008 29.762 -0.065 0.000 1.377 268 H HN 0.293 nan 8.280 nan 0.000 0.504 269 Q N 0.735 120.448 119.800 -0.145 0.000 2.084 269 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 269 Q C 2.571 178.501 176.000 -0.116 0.000 0.978 269 Q CA 1.259 56.973 55.803 -0.148 0.000 0.844 269 Q CB -0.431 28.281 28.738 -0.043 0.000 0.898 269 Q HN 0.532 nan 8.270 nan 0.000 0.426 270 R N -0.296 120.143 120.500 -0.103 0.000 2.066 270 R HA -0.115 4.225 4.340 0.000 0.000 0.232 270 R C 2.220 178.554 176.300 0.057 0.000 1.131 270 R CA 1.100 57.175 56.100 -0.042 0.000 0.955 270 R CB -0.307 29.939 30.300 -0.089 0.000 0.851 270 R HN 0.308 nan 8.270 nan 0.000 0.432 271 Y N 0.474 120.697 120.300 -0.128 0.000 2.097 271 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 271 Y C 2.763 178.588 175.900 -0.126 0.000 1.152 271 Y CA 1.302 59.331 58.100 -0.118 0.000 1.136 271 Y CB -0.220 38.185 38.460 -0.091 0.000 0.975 271 Y HN 0.374 nan 8.280 nan 0.000 0.498 272 Q N 0.110 119.887 119.800 -0.038 0.000 2.096 272 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 272 Q C 2.206 178.183 176.000 -0.038 0.000 0.982 272 Q CA 1.425 57.163 55.803 -0.109 0.000 0.850 272 Q CB 0.001 28.543 28.738 -0.327 0.000 0.901 272 Q HN 0.378 nan 8.270 nan 0.000 0.422 273 Q N 0.030 119.814 119.800 -0.028 0.000 2.172 273 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 273 Q C 1.694 177.711 176.000 0.028 0.000 0.964 273 Q CA 0.916 56.722 55.803 0.005 0.000 0.855 273 Q CB -0.082 28.661 28.738 0.008 0.000 0.918 273 Q HN 0.475 nan 8.270 nan 0.000 0.444 274 N N 0.451 119.170 118.700 0.033 0.000 2.120 274 N HA -0.162 4.578 4.740 0.000 0.000 0.188 274 N C 1.627 177.157 175.510 0.034 0.000 1.024 274 N CA 0.811 53.882 53.050 0.035 0.000 0.852 274 N CB -0.210 38.289 38.487 0.021 0.000 1.003 274 N HN 0.263 nan 8.380 nan 0.000 0.424 275 Q N 1.426 121.240 119.800 0.023 0.000 2.030 275 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 275 Q C 1.892 177.934 176.000 0.071 0.000 0.986 275 Q CA 1.389 57.210 55.803 0.031 0.000 0.843 275 Q CB -0.048 28.697 28.738 0.011 0.000 0.904 275 Q HN 0.355 nan 8.270 nan 0.000 0.420 276 R N -0.564 119.975 120.500 0.065 0.000 2.092 276 R HA -0.024 4.316 4.340 0.000 0.000 0.231 276 R C 2.544 178.892 176.300 0.081 0.000 1.119 276 R CA 1.348 57.495 56.100 0.079 0.000 0.970 276 R CB -0.059 30.273 30.300 0.054 0.000 0.864 276 R HN 0.126 nan 8.270 nan 0.000 0.440 277 S N 1.005 116.746 115.700 0.067 0.000 2.387 277 S HA -0.078 4.392 4.470 0.000 0.000 0.226 277 S C 1.730 176.376 174.600 0.077 0.000 1.026 277 S CA 0.669 58.907 58.200 0.065 0.000 0.972 277 S CB -0.121 63.111 63.200 0.053 0.000 0.814 277 S HN 0.159 nan 8.310 nan 0.000 0.477 278 L N 2.007 123.282 121.223 0.087 0.000 2.017 278 L HA -0.009 4.331 4.340 0.000 0.000 0.208 278 L C 2.161 179.134 176.870 0.172 0.000 1.073 278 L CA 1.627 56.529 54.840 0.103 0.000 0.745 278 L CB -0.821 41.309 42.059 0.117 0.000 0.894 278 L HN 0.108 nan 8.230 nan 0.000 0.432 279 V N 0.345 120.390 119.914 0.219 0.000 2.287 279 V HA -0.320 3.800 4.120 0.000 0.000 0.248 279 V C 2.838 179.070 176.094 0.229 0.000 1.053 279 V CA 1.790 64.266 62.300 0.293 0.000 1.027 279 V CB -1.449 30.517 31.823 0.239 0.000 0.646 279 V HN 0.633 nan 8.190 nan 0.000 0.447 280 A N 0.048 122.960 122.820 0.153 0.000 1.902 280 A HA 0.062 4.382 4.320 0.000 0.000 0.217 280 A C 1.695 179.347 177.584 0.114 0.000 1.181 280 A CA 1.460 53.569 52.037 0.120 0.000 0.623 280 A CB -1.105 17.947 19.000 0.086 0.000 0.818 280 A HN 0.581 nan 8.150 nan 0.000 0.443 284 A N 1.201 124.104 122.820 0.138 0.000 2.070 284 A HA 0.011 4.331 4.320 0.000 0.000 0.220 284 A C 1.701 179.342 177.584 0.094 0.000 1.159 284 A CA 1.038 53.132 52.037 0.095 0.000 0.656 284 A CB -0.306 18.739 19.000 0.075 0.000 0.800 284 A HN 0.167 nan 8.150 nan 0.000 0.453 285 L N -1.885 119.429 121.223 0.152 0.000 2.592 285 L HA 0.228 4.568 4.340 0.000 0.000 0.227 285 L C 1.661 178.572 176.870 0.068 0.000 1.127 285 L CA 0.596 55.529 54.840 0.154 0.000 0.884 285 L CB 0.118 42.354 42.059 0.296 0.000 1.065 285 L HN 0.568 nan 8.230 nan 0.000 0.457 286 G N -0.715 108.127 108.800 0.070 0.000 2.201 286 G HA2 -0.250 3.711 3.960 0.000 0.000 0.212 286 G HA3 -0.250 3.711 3.960 0.000 0.000 0.212 286 G C 0.122 174.969 174.900 -0.088 0.000 0.994 286 G CA -0.599 44.467 45.100 -0.057 0.000 0.644 286 G HN 0.114 nan 8.290 nan 0.000 0.508 287 F N 1.423 121.447 119.950 0.124 0.000 2.380 287 F HA 0.611 5.138 4.527 0.000 0.000 0.325 287 F C 0.762 176.713 175.800 0.252 0.000 1.136 287 F CA -0.552 57.558 58.000 0.184 0.000 1.171 287 F CB 0.774 39.858 39.000 0.141 0.000 1.230 287 F HN -0.100 nan 8.300 nan 0.000 0.554 288 N N -0.176 118.835 118.700 0.518 0.000 2.258 288 N HA 0.224 4.964 4.740 0.000 0.000 0.299 288 N C -0.960 174.819 175.510 0.449 0.000 1.047 288 N CA -0.517 52.795 53.050 0.437 0.000 0.814 288 N CB 2.045 40.726 38.487 0.323 0.000 1.413 288 N HN 0.611 nan 8.380 nan 0.000 0.478 289 T N -0.762 113.944 114.554 0.252 0.000 2.919 289 T HA 0.107 4.457 4.350 0.000 0.000 0.302 289 T C 1.543 176.166 174.700 -0.129 0.000 1.031 289 T CA -0.547 61.498 62.100 -0.092 0.000 1.127 289 T CB 0.931 69.768 68.868 -0.052 0.000 0.952 289 T HN 0.357 nan 8.240 nan 0.000 0.540 290 L N 2.737 123.673 121.223 -0.479 0.000 2.046 290 L HA 0.241 4.582 4.340 0.000 0.000 0.208 290 L C 0.490 177.245 176.870 -0.192 0.000 1.077 290 L CA 1.562 56.028 54.840 -0.624 0.000 0.747 290 L CB -0.493 41.192 42.059 -0.623 0.000 0.896 290 L HN 0.707 nan 8.230 nan 0.000 0.432 291 L N -0.735 120.431 121.223 -0.095 0.000 2.313 291 L HA 0.383 4.723 4.340 0.000 0.000 0.268 291 L C -0.308 176.657 176.870 0.158 0.000 1.010 291 L CA -1.175 53.697 54.840 0.053 0.000 0.814 291 L CB 0.952 43.053 42.059 0.070 0.000 1.304 291 L HN -0.116 nan 8.230 nan 0.000 0.441 292 D N 0.283 120.712 120.400 0.049 0.000 2.339 292 D HA 0.038 4.678 4.640 0.000 0.000 0.245 292 D C 0.251 176.344 176.300 -0.345 0.000 1.115 292 D CA -0.151 53.808 54.000 -0.069 0.000 0.917 292 D CB 1.450 42.224 40.800 -0.044 0.000 1.192 292 D HN 0.513 nan 8.370 nan 0.000 0.428 293 D N 0.565 120.632 120.400 -0.554 0.000 2.172 293 D HA -0.243 4.397 4.640 0.000 0.000 0.196 293 D C 1.803 177.833 176.300 -0.449 0.000 0.999 293 D CA 1.474 54.950 54.000 -0.874 0.000 0.856 293 D CB -0.062 40.501 40.800 -0.395 0.000 0.934 293 D HN 0.641 nan 8.370 nan 0.000 0.453 294 E N 0.462 120.540 120.200 -0.204 0.000 2.209 294 E HA -0.174 4.177 4.350 0.000 0.000 0.196 294 E C 1.338 177.930 176.600 -0.014 0.000 0.993 294 E CA 0.824 57.180 56.400 -0.073 0.000 0.819 294 E CB -0.139 29.541 29.700 -0.035 0.000 0.745 294 E HN 0.225 nan 8.360 nan 0.000 0.477 295 L N 0.996 122.224 121.223 0.008 0.000 2.529 295 L HA 0.148 4.488 4.340 0.000 0.000 0.223 295 L C 0.458 177.424 176.870 0.161 0.000 1.113 295 L CA 0.519 55.408 54.840 0.083 0.000 0.861 295 L CB -1.496 40.610 42.059 0.078 0.000 1.012 295 L HN 0.137 nan 8.230 nan 0.000 0.461 296 H N 0.773 119.826 119.070 -0.029 0.000 2.948 296 H HA 0.183 4.739 4.556 0.000 0.000 0.351 296 H C 0.894 176.208 175.328 -0.023 0.000 1.079 296 H CA -0.302 55.720 56.048 -0.044 0.000 1.407 296 H CB 0.498 30.232 29.762 -0.046 0.000 1.373 296 H HN 0.148 nan 8.280 nan 0.000 0.605 297 S N 2.850 118.578 115.700 0.047 0.000 2.664 297 S HA 0.409 4.879 4.470 0.000 0.000 0.304 297 S C -2.266 172.339 174.600 0.009 0.000 1.099 297 S CA -1.516 56.693 58.200 0.014 0.000 1.003 297 S CB 2.716 65.887 63.200 -0.049 0.000 1.092 297 S HN 0.484 nan 8.310 nan 0.000 0.525 298 P HA 0.223 nan 4.420 nan 0.000 0.256 298 P C 0.675 177.951 177.300 -0.041 0.000 1.384 298 P CA -0.053 63.063 63.100 0.026 0.000 0.879 298 P CB -0.473 31.273 31.700 0.077 0.000 1.403 299 I N -3.951 116.561 120.570 -0.096 0.000 4.244 299 I HA 0.462 4.632 4.170 0.000 0.000 0.318 299 I C 0.518 176.523 176.117 -0.186 0.000 1.282 299 I CA -0.043 61.136 61.300 -0.203 0.000 1.276 299 I CB 0.612 38.509 38.000 -0.172 0.000 1.183 299 I HN -0.212 nan 8.210 nan 0.000 0.431 300 I N -0.072 120.413 120.570 -0.142 0.000 2.918 300 I HA 0.557 4.727 4.170 0.000 0.000 0.301 300 I C -1.513 174.497 176.117 -0.178 0.000 1.312 300 I CA -0.250 60.976 61.300 -0.124 0.000 1.007 300 I CB 2.417 40.363 38.000 -0.090 0.000 1.281 300 I HN -0.004 nan 8.210 nan 0.000 0.440 301 T N 4.878 119.324 114.554 -0.180 0.000 2.916 301 T HA 0.707 5.058 4.350 0.000 0.000 0.298 301 T C -0.846 173.574 174.700 -0.466 0.000 1.031 301 T CA -0.478 61.374 62.100 -0.413 0.000 0.993 301 T CB 1.666 70.235 68.868 -0.498 0.000 1.045 301 T HN 0.661 nan 8.240 nan 0.000 0.454 302 A N 2.852 125.295 122.820 -0.629 0.000 2.292 302 A HA 0.861 5.181 4.320 0.000 0.000 0.319 302 A C -1.086 175.977 177.584 -0.868 0.000 1.206 302 A CA -0.517 51.185 52.037 -0.558 0.000 0.835 302 A CB 0.145 18.907 19.000 -0.397 0.000 1.164 302 A HN 0.691 nan 8.150 nan 0.000 0.505 303 F N 0.382 119.931 119.950 -0.669 0.000 2.546 303 F HA 0.447 4.975 4.527 0.000 0.000 0.320 303 F C -0.298 175.180 175.800 -0.537 0.000 1.076 303 F CA -0.523 57.103 58.000 -0.624 0.000 0.928 303 F CB 1.363 39.903 39.000 -0.767 0.000 1.189 303 F HN 0.544 nan 8.300 nan 0.000 0.465 304 Y N 1.047 121.362 120.300 0.024 0.000 2.511 304 Y HA 0.123 4.673 4.550 0.000 0.000 0.332 304 Y C 0.929 176.908 175.900 0.131 0.000 1.177 304 Y CA 0.137 58.261 58.100 0.040 0.000 1.422 304 Y CB 0.407 38.890 38.460 0.038 0.000 1.271 304 Y HN 0.480 nan 8.280 nan 0.000 0.550 305 S N 5.637 121.504 115.700 0.279 0.000 2.562 305 S HA 0.117 4.587 4.470 0.000 0.000 0.281 305 S C -2.259 172.224 174.600 -0.196 0.000 1.333 305 S CA -1.163 57.120 58.200 0.139 0.000 1.052 305 S CB 0.291 63.603 63.200 0.186 0.000 0.884 305 S HN 0.382 nan 8.310 nan 0.000 0.506 306 P HA 0.093 nan 4.420 nan 0.000 0.266 306 P C 0.206 177.208 177.300 -0.496 0.000 1.195 306 P CA -0.038 62.639 63.100 -0.705 0.000 0.768 306 P CB 0.402 31.309 31.700 -1.321 0.000 0.838 307 E N 0.183 120.210 120.200 -0.287 0.000 2.478 307 E HA -0.046 4.304 4.350 0.000 0.000 0.194 307 E C 0.366 176.883 176.600 -0.140 0.000 1.045 307 E CA 0.008 56.311 56.400 -0.160 0.000 0.868 307 E CB 0.065 29.698 29.700 -0.111 0.000 0.885 307 E HN 0.551 nan 8.360 nan 0.000 0.505 308 D N 2.180 122.452 120.400 -0.213 0.000 2.533 308 D HA -0.058 4.583 4.640 0.000 0.000 0.236 308 D C -1.255 175.002 176.300 -0.071 0.000 1.137 308 D CA -1.147 52.775 54.000 -0.131 0.000 0.867 308 D CB 1.137 41.846 40.800 -0.151 0.000 1.170 308 D HN -0.031 nan 8.370 nan 0.000 0.474 309 P HA -0.171 nan 4.420 nan 0.000 0.220 309 P C 0.865 178.189 177.300 0.041 0.000 1.144 309 P CA 1.158 64.266 63.100 0.015 0.000 0.800 309 P CB 0.327 32.038 31.700 0.020 0.000 0.772 310 Q N -1.955 117.878 119.800 0.054 0.000 2.331 310 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 310 Q C 0.627 176.694 176.000 0.111 0.000 0.944 310 Q CA -0.090 55.785 55.803 0.121 0.000 0.892 310 Q CB -0.232 28.608 28.738 0.171 0.000 0.983 310 Q HN 0.277 nan 8.270 nan 0.000 0.482 311 Y N 1.926 122.103 120.300 -0.205 0.000 2.610 311 Y HA 0.020 4.571 4.550 0.000 0.000 0.332 311 Y C -0.427 175.437 175.900 -0.059 0.000 1.201 311 Y CA 0.274 58.155 58.100 -0.364 0.000 1.465 311 Y CB 0.453 38.428 38.460 -0.808 0.000 1.283 311 Y HN -0.158 nan 8.280 nan 0.000 0.563 312 R N 7.014 126.992 120.500 -0.870 0.000 2.508 312 R HA 0.059 4.399 4.340 0.000 0.000 0.283 312 R C -0.027 175.884 176.300 -0.650 0.000 1.120 312 R CA -0.713 55.073 56.100 -0.523 0.000 0.958 312 R CB 0.521 30.752 30.300 -0.115 0.000 1.215 312 R HN 0.919 nan 8.270 nan 0.000 0.427 313 F N 2.705 122.334 119.950 -0.536 0.000 2.154 313 F HA -0.305 4.222 4.527 0.000 0.000 0.301 313 F C 2.035 177.853 175.800 0.030 0.000 1.087 313 F CA 2.512 60.446 58.000 -0.110 0.000 1.274 313 F CB 0.302 39.360 39.000 0.097 0.000 1.009 313 F HN 0.607 nan 8.300 nan 0.000 0.485 314 S N -0.486 115.202 115.700 -0.020 0.000 2.359 314 S HA -0.322 4.148 4.470 0.000 0.000 0.224 314 S C 2.016 176.571 174.600 -0.075 0.000 1.035 314 S CA 1.572 59.735 58.200 -0.062 0.000 1.018 314 S CB -0.951 62.246 63.200 -0.004 0.000 0.876 314 S HN 0.703 nan 8.310 nan 0.000 0.448 315 E N 0.293 120.453 120.200 -0.067 0.000 2.107 315 E HA -0.057 4.293 4.350 0.000 0.000 0.191 315 E C 1.828 178.453 176.600 0.040 0.000 0.982 315 E CA 0.671 57.015 56.400 -0.093 0.000 0.809 315 E CB -0.237 29.301 29.700 -0.270 0.000 0.756 315 E HN 0.683 nan 8.360 nan 0.000 0.459 316 F N 0.108 120.051 119.950 -0.012 0.000 2.095 316 F HA -0.300 4.227 4.527 0.000 0.000 0.298 316 F C 2.286 178.024 175.800 -0.103 0.000 1.104 316 F CA 1.474 59.550 58.000 0.126 0.000 1.232 316 F CB -0.195 38.901 39.000 0.161 0.000 0.987 316 F HN 0.136 nan 8.300 nan 0.000 0.475 317 Y N 1.217 121.196 120.300 -0.534 0.000 2.181 317 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 317 Y C 2.755 178.438 175.900 -0.362 0.000 1.146 317 Y CA 2.064 59.767 58.100 -0.660 0.000 1.164 317 Y CB -0.612 37.323 38.460 -0.875 0.000 0.982 317 Y HN -0.027 nan 8.280 nan 0.000 0.515 318 R N 0.314 120.750 120.500 -0.106 0.000 2.080 318 R HA -0.200 4.141 4.340 0.000 0.000 0.236 318 R C 2.400 178.602 176.300 -0.163 0.000 1.137 318 R CA 2.033 58.065 56.100 -0.113 0.000 0.943 318 R CB -0.244 30.030 30.300 -0.042 0.000 0.846 318 R HN 0.351 nan 8.270 nan 0.000 0.431 319 R N 0.149 120.582 120.500 -0.112 0.000 2.105 319 R HA -0.121 4.219 4.340 0.000 0.000 0.239 319 R C 2.411 178.650 176.300 -0.102 0.000 1.135 319 R CA 1.464 57.525 56.100 -0.064 0.000 0.967 319 R CB -0.322 30.000 30.300 0.037 0.000 0.861 319 R HN 0.281 nan 8.270 nan 0.000 0.442 320 L N 0.557 121.643 121.223 -0.229 0.000 2.072 320 L HA -0.149 4.192 4.340 0.000 0.000 0.205 320 L C 2.633 179.397 176.870 -0.177 0.000 1.079 320 L CA 1.269 55.969 54.840 -0.234 0.000 0.752 320 L CB -0.359 41.429 42.059 -0.452 0.000 0.906 320 L HN 0.149 nan 8.230 nan 0.000 0.436 321 K N 0.632 120.803 120.400 -0.381 0.000 2.026 321 K HA -0.223 4.098 4.320 0.000 0.000 0.208 321 K C 1.879 178.385 176.600 -0.157 0.000 1.048 321 K CA 1.587 57.603 56.287 -0.451 0.000 0.929 321 K CB -0.015 32.080 32.500 -0.675 0.000 0.713 321 K HN 0.268 nan 8.250 nan 0.000 0.439 322 E N 0.154 120.303 120.200 -0.084 0.000 2.273 322 E HA -0.210 4.140 4.350 0.000 0.000 0.198 322 E C 1.655 178.295 176.600 0.066 0.000 1.002 322 E CA 1.100 57.514 56.400 0.024 0.000 0.828 322 E CB 0.122 29.820 29.700 -0.002 0.000 0.747 322 E HN 0.431 nan 8.360 nan 0.000 0.491 323 Q N -1.304 118.541 119.800 0.075 0.000 2.319 323 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 323 Q C 0.778 176.865 176.000 0.144 0.000 0.896 323 Q CA 0.383 56.277 55.803 0.151 0.000 0.942 323 Q CB 1.234 30.100 28.738 0.212 0.000 1.083 323 Q HN 0.351 nan 8.270 nan 0.000 0.510 324 G N 0.578 109.419 108.800 0.068 0.000 2.134 324 G HA2 -0.213 3.748 3.960 0.000 0.000 0.209 324 G HA3 -0.213 3.748 3.960 0.000 0.000 0.209 324 G C -0.444 174.149 174.900 -0.513 0.000 0.993 324 G CA -0.516 44.516 45.100 -0.114 0.000 0.669 324 G HN 0.210 nan 8.290 nan 0.000 0.519 325 F N 0.042 119.933 119.950 -0.099 0.000 2.507 325 F HA 0.619 5.146 4.527 0.000 0.000 0.328 325 F C 0.140 175.752 175.800 -0.315 0.000 1.136 325 F CA -1.134 56.773 58.000 -0.154 0.000 0.930 325 F CB 2.392 41.310 39.000 -0.137 0.000 1.166 325 F HN -0.021 nan 8.300 nan 0.000 0.436 326 V N 5.494 125.326 119.914 -0.138 0.000 2.350 326 V HA 0.432 4.552 4.120 0.000 0.000 0.276 326 V C 0.463 176.562 176.094 0.009 0.000 1.028 326 V CA -0.661 61.502 62.300 -0.229 0.000 0.860 326 V CB 0.718 32.439 31.823 -0.169 0.000 0.990 326 V HN 0.683 nan 8.190 nan 0.000 0.453 327 I N 2.218 122.829 120.570 0.069 0.000 4.019 327 I HA 0.633 4.803 4.170 0.000 0.000 0.257 327 I C -0.865 175.631 176.117 0.631 0.000 1.421 327 I CA -0.875 60.596 61.300 0.286 0.000 0.967 327 I CB 1.172 39.309 38.000 0.228 0.000 1.591 327 I HN 0.435 nan 8.210 nan 0.000 0.671 328 Y N 0.646 121.207 120.300 0.435 0.000 2.477 328 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 328 Y C -2.503 173.570 175.900 0.288 0.000 0.981 328 Y CA -2.509 55.806 58.100 0.360 0.000 1.033 328 Y CB 2.701 41.280 38.460 0.198 0.000 1.245 328 Y HN 0.363 nan 8.280 nan 0.000 0.455 329 P HA 0.155 nan 4.420 nan 0.000 0.274 329 P C -0.663 176.451 177.300 -0.310 0.000 1.246 329 P CA -0.138 62.540 63.100 -0.703 0.000 0.795 329 P CB 1.222 32.434 31.700 -0.813 0.000 1.006 330 G N 0.722 109.367 108.800 -0.258 0.000 2.372 330 G HA2 0.423 4.383 3.960 0.000 0.000 0.323 330 G HA3 0.423 4.383 3.960 0.000 0.000 0.323 330 G C -0.736 174.075 174.900 -0.149 0.000 1.152 330 G CA -0.556 44.466 45.100 -0.130 0.000 0.906 330 G HN 0.461 nan 8.290 nan 0.000 0.460 331 K N 2.639 122.961 120.400 -0.129 0.000 2.682 331 K HA 0.451 4.772 4.320 0.000 0.000 0.189 331 K C -0.950 175.585 176.600 -0.108 0.000 1.062 331 K CA -0.321 55.891 56.287 -0.124 0.000 0.997 331 K CB 0.832 33.249 32.500 -0.137 0.000 1.405 331 K HN 0.245 nan 8.250 nan 0.000 0.588 332 V N 2.023 121.881 119.914 -0.094 0.000 2.350 332 V HA 0.077 4.197 4.120 0.000 0.000 0.285 332 V C 1.229 177.286 176.094 -0.062 0.000 1.014 332 V CA -0.469 61.780 62.300 -0.085 0.000 0.831 332 V CB 1.214 32.980 31.823 -0.096 0.000 1.000 332 V HN 0.632 nan 8.190 nan 0.000 0.433 333 S N 3.297 118.961 115.700 -0.060 0.000 2.400 333 S HA -0.246 4.225 4.470 0.000 0.000 0.232 333 S C 1.678 176.263 174.600 -0.025 0.000 1.025 333 S CA 2.264 60.438 58.200 -0.044 0.000 0.993 333 S CB 0.002 63.174 63.200 -0.047 0.000 0.808 333 S HN 0.834 nan 8.310 nan 0.000 0.478 334 Q N -0.361 119.425 119.800 -0.022 0.000 2.425 334 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 334 Q C -0.593 175.423 176.000 0.027 0.000 0.933 334 Q CA 0.176 55.979 55.803 -0.001 0.000 0.939 334 Q CB 0.285 29.021 28.738 -0.003 0.000 1.044 334 Q HN 0.440 nan 8.270 nan 0.000 0.513 335 S N -0.179 115.534 115.700 0.022 0.000 2.550 335 S HA 0.161 4.631 4.470 0.000 0.000 0.270 335 S C -1.796 172.832 174.600 0.046 0.000 1.145 335 S CA -0.916 57.328 58.200 0.072 0.000 0.852 335 S CB 1.707 64.981 63.200 0.123 0.000 1.119 335 S HN 0.177 nan 8.310 nan 0.000 0.465 336 D N 1.338 121.797 120.400 0.097 0.000 2.347 336 D HA 0.532 5.172 4.640 0.000 0.000 0.235 336 D C -0.726 175.639 176.300 0.108 0.000 1.149 336 D CA 0.098 54.151 54.000 0.088 0.000 0.850 336 D CB 0.400 41.264 40.800 0.108 0.000 1.061 336 D HN 0.494 nan 8.370 nan 0.000 0.487 337 C N 2.971 122.299 119.300 0.047 0.000 3.318 337 C HA 0.744 5.205 4.460 0.000 0.000 0.329 337 C C -0.733 174.326 174.990 0.115 0.000 1.449 337 C CA -0.864 58.163 59.018 0.015 0.000 1.397 337 C CB 1.285 28.912 27.740 -0.188 0.000 1.810 337 C HN 0.605 nan 8.230 nan 0.000 0.449 338 F N -0.515 119.508 119.950 0.121 0.000 2.629 338 F HA 0.896 5.423 4.527 0.000 0.000 0.316 338 F C -0.637 175.298 175.800 0.225 0.000 1.081 338 F CA -1.100 56.991 58.000 0.152 0.000 0.954 338 F CB 1.021 40.287 39.000 0.443 0.000 1.337 338 F HN 0.417 nan 8.300 nan 0.000 0.474 339 R N 1.437 122.195 120.500 0.431 0.000 2.854 339 R HA 0.810 5.150 4.340 0.000 0.000 0.271 339 R C -1.588 174.989 176.300 0.462 0.000 0.994 339 R CA -1.058 55.231 56.100 0.314 0.000 0.945 339 R CB 2.734 33.164 30.300 0.217 0.000 1.194 339 R HN 0.764 nan 8.270 nan 0.000 0.476 340 I N 1.066 121.838 120.570 0.337 0.000 2.500 340 I HA 0.324 4.494 4.170 0.000 0.000 0.286 340 I C 0.217 176.406 176.117 0.120 0.000 1.063 340 I CA -0.687 60.773 61.300 0.268 0.000 1.062 340 I CB 2.180 40.364 38.000 0.307 0.000 1.223 340 I HN 0.707 nan 8.210 nan 0.000 0.435 341 G N 3.680 112.499 108.800 0.031 0.000 2.528 341 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 341 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 341 G C 0.142 174.994 174.900 -0.080 0.000 1.192 341 G CA -0.476 44.583 45.100 -0.067 0.000 0.921 341 G HN 0.823 nan 8.290 nan 0.000 0.512 342 N N -0.505 118.093 118.700 -0.170 0.000 2.387 342 N HA 0.080 4.820 4.740 0.000 0.000 0.259 342 N C 0.117 175.396 175.510 -0.384 0.000 1.369 342 N CA -0.248 52.691 53.050 -0.186 0.000 0.867 342 N CB 0.470 38.882 38.487 -0.125 0.000 1.341 342 N HN 0.610 nan 8.380 nan 0.000 0.495 343 I N -3.406 116.886 120.570 -0.463 0.000 3.076 343 I HA 0.861 5.031 4.170 0.000 0.000 0.313 343 I C 0.776 176.758 176.117 -0.224 0.000 1.053 343 I CA -0.342 60.548 61.300 -0.682 0.000 1.048 343 I CB 1.697 39.230 38.000 -0.779 0.000 1.264 343 I HN 0.071 nan 8.210 nan 0.000 0.498 344 G N 2.019 110.801 108.800 -0.031 0.000 2.527 344 G HA2 -0.179 3.781 3.960 0.000 0.000 0.227 344 G HA3 -0.179 3.781 3.960 0.000 0.000 0.227 344 G C -0.288 174.626 174.900 0.023 0.000 1.291 344 G CA -0.252 44.868 45.100 0.033 0.000 0.904 344 G HN 0.807 nan 8.290 nan 0.000 0.577 345 E N 0.652 120.880 120.200 0.046 0.000 2.467 345 E HA 0.361 4.711 4.350 0.000 0.000 0.321 345 E C 0.104 176.739 176.600 0.059 0.000 1.388 345 E CA 0.233 56.695 56.400 0.103 0.000 1.508 345 E CB 0.046 29.864 29.700 0.196 0.000 1.250 345 E HN 0.518 nan 8.360 nan 0.000 0.500 346 V N 2.590 122.398 119.914 -0.178 0.000 2.409 346 V HA 0.351 4.471 4.120 0.000 0.000 0.291 346 V C -0.601 175.290 176.094 -0.338 0.000 1.020 346 V CA -0.747 61.491 62.300 -0.103 0.000 0.848 346 V CB 0.620 32.405 31.823 -0.064 0.000 0.990 346 V HN 0.251 nan 8.190 nan 0.000 0.430 347 Y N 1.563 121.913 120.300 0.083 0.000 2.662 347 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 347 Y C 1.398 177.339 175.900 0.067 0.000 1.066 347 Y CA -0.268 57.876 58.100 0.073 0.000 1.116 347 Y CB 1.511 40.005 38.460 0.057 0.000 1.308 347 Y HN 0.553 nan 8.280 nan 0.000 0.502 348 A N 0.901 123.853 122.820 0.220 0.000 1.896 348 A HA -0.290 4.030 4.320 0.000 0.000 0.220 348 A C 2.217 179.877 177.584 0.126 0.000 1.206 348 A CA 3.075 55.194 52.037 0.136 0.000 0.647 348 A CB -1.514 17.553 19.000 0.111 0.000 0.828 348 A HN 0.958 nan 8.150 nan 0.000 0.455 349 A N -0.391 122.512 122.820 0.138 0.000 1.948 349 A HA -0.245 4.075 4.320 0.000 0.000 0.220 349 A C 1.788 179.455 177.584 0.139 0.000 1.177 349 A CA 1.954 54.059 52.037 0.114 0.000 0.636 349 A CB -0.672 18.384 19.000 0.093 0.000 0.815 349 A HN 0.600 nan 8.150 nan 0.000 0.449 350 D N 0.031 120.542 120.400 0.185 0.000 2.117 350 D HA -0.126 4.514 4.640 0.000 0.000 0.197 350 D C 1.942 178.350 176.300 0.180 0.000 0.987 350 D CA 1.153 55.293 54.000 0.233 0.000 0.829 350 D CB -0.257 40.689 40.800 0.244 0.000 0.961 350 D HN 0.354 nan 8.370 nan 0.000 0.460 351 I N 1.514 122.152 120.570 0.114 0.000 2.163 351 I HA -0.203 3.967 4.170 0.000 0.000 0.243 351 I C 2.428 178.550 176.117 0.008 0.000 1.085 351 I CA 1.182 62.512 61.300 0.050 0.000 1.347 351 I CB -1.515 36.516 38.000 0.052 0.000 1.044 351 I HN -0.021 nan 8.210 nan 0.000 0.408 352 T N 1.473 116.048 114.554 0.035 0.000 2.684 352 T HA -0.133 4.217 4.350 0.000 0.000 0.267 352 T C 2.056 176.749 174.700 -0.012 0.000 1.036 352 T CA 1.698 63.807 62.100 0.016 0.000 1.148 352 T CB -0.359 68.532 68.868 0.038 0.000 0.863 352 T HN 0.466 nan 8.240 nan 0.000 0.436 353 A N 1.740 124.580 122.820 0.033 0.000 1.933 353 A HA 0.010 4.331 4.320 0.000 0.000 0.218 353 A C 2.276 179.699 177.584 -0.269 0.000 1.175 353 A CA 0.998 53.062 52.037 0.046 0.000 0.628 353 A CB -0.736 18.433 19.000 0.283 0.000 0.814 353 A HN 0.430 nan 8.150 nan 0.000 0.444 354 L N -0.107 120.855 121.223 -0.434 0.000 2.027 354 L HA -0.104 4.237 4.340 0.000 0.000 0.206 354 L C 2.272 178.835 176.870 -0.512 0.000 1.074 354 L CA 1.887 56.178 54.840 -0.915 0.000 0.745 354 L CB -1.012 40.760 42.059 -0.479 0.000 0.898 354 L HN 0.450 nan 8.230 nan 0.000 0.433 355 L N -0.251 120.819 121.223 -0.255 0.000 2.042 355 L HA -0.243 4.097 4.340 0.000 0.000 0.210 355 L C 2.481 179.275 176.870 -0.126 0.000 1.076 355 L CA 1.832 56.583 54.840 -0.147 0.000 0.749 355 L CB -0.989 41.030 42.059 -0.067 0.000 0.893 355 L HN 0.278 nan 8.230 nan 0.000 0.432 356 T N -0.268 114.208 114.554 -0.130 0.000 2.788 356 T HA -0.137 4.213 4.350 0.000 0.000 0.268 356 T C 1.983 176.621 174.700 -0.104 0.000 1.044 356 T CA 1.275 63.325 62.100 -0.083 0.000 1.139 356 T CB -0.156 68.684 68.868 -0.048 0.000 0.867 356 T HN 0.461 nan 8.240 nan 0.000 0.454 357 A N 1.425 124.117 122.820 -0.215 0.000 1.930 357 A HA 0.005 4.326 4.320 0.000 0.000 0.217 357 A C 2.215 179.721 177.584 -0.130 0.000 1.175 357 A CA 0.858 52.778 52.037 -0.196 0.000 0.627 357 A CB -0.555 18.192 19.000 -0.421 0.000 0.815 357 A HN 0.372 nan 8.150 nan 0.000 0.443 358 I N -0.226 120.254 120.570 -0.150 0.000 2.127 358 I HA -0.225 3.945 4.170 0.000 0.000 0.241 358 I C 2.561 178.737 176.117 0.098 0.000 1.075 358 I CA 1.939 63.244 61.300 0.008 0.000 1.334 358 I CB -1.153 36.835 38.000 -0.021 0.000 1.040 358 I HN 0.350 nan 8.210 nan 0.000 0.405 359 R N 1.203 121.720 120.500 0.029 0.000 2.091 359 R HA -0.161 4.179 4.340 0.000 0.000 0.238 359 R C 2.257 178.539 176.300 -0.030 0.000 1.136 359 R CA 2.357 58.457 56.100 0.000 0.000 0.959 359 R CB -1.069 29.224 30.300 -0.013 0.000 0.856 359 R HN 0.294 nan 8.270 nan 0.000 0.437 360 T N 0.546 115.092 114.554 -0.013 0.000 2.788 360 T HA 0.065 4.415 4.350 0.000 0.000 0.268 360 T C 0.872 175.587 174.700 0.024 0.000 1.044 360 T CA 1.066 63.163 62.100 -0.005 0.000 1.139 360 T CB -0.357 68.513 68.868 0.003 0.000 0.867 360 T HN 0.472 nan 8.240 nan 0.000 0.454 364 W N 2.771 123.672 121.300 -0.665 0.000 2.961 364 W HA 0.574 5.234 4.660 0.000 0.000 0.240 364 W C 0.429 176.824 176.519 -0.208 0.000 1.305 364 W CA 0.804 57.886 57.345 -0.438 0.000 1.465 364 W CB -0.391 28.756 29.460 -0.520 0.000 1.135 364 W HN 0.170 nan 8.180 nan 0.000 0.688 365 T N 0.000 114.247 114.554 -0.512 0.000 3.816 365 T HA 0.000 4.350 4.350 0.000 0.000 0.228 365 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 365 T CB 0.000 68.601 68.868 -0.444 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658