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 1ofb_1_B DATA FIRST_RESID 22 DATA SEQUENCE DVRILGYDPL ASPALLQVQI PATPTSLETA KRGRREAIDI ITGKDDRVLV DATA SEQUENCE IVGPCSIHDL EAAQEYALRL KKLSDELKGD LSIIMRAYLE KPRTTVGWKG DATA SEQUENCE LINDPDVNNT FNINKGLQSA RQLFVNLTNI GLPIGSEMLD TISPQYLADL DATA SEQUENCE VSFGAIGART TESQLHRELA SGLSFPVGFK NGTDGTLNVA VDACQAAAHS DATA SEQUENCE HHFMGVTKHG VAAITTTKGN EHCFVILRGG KKGTNYDAKS VAEAKAQLPA DATA SEQUENCE GSNGLMIDYS HGNSNKDFRN QPKVNDVVCE QIANGENAIT GVMIESNINE DATA SEQUENCE GNQGIXXXXX XXXKYGVSIT DACIGWETTE DVLRKLAAAV RQRREVNK 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.291 176.300 -0.014 0.000 2.045 22 D CA 0.000 54.005 54.000 0.008 0.000 0.868 22 D CB 0.000 40.817 40.800 0.028 0.000 0.688 23 V N -0.142 119.765 119.914 -0.012 0.000 2.688 23 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 23 V C 2.177 178.253 176.094 -0.031 0.000 1.084 23 V CA 1.969 64.258 62.300 -0.018 0.000 1.103 23 V CB -0.232 31.584 31.823 -0.012 0.000 0.688 23 V HN 0.604 nan 8.190 nan 0.000 0.480 24 R N -0.779 119.699 120.500 -0.037 0.000 2.509 24 R HA 0.268 4.608 4.340 -0.000 0.000 0.300 24 R C -0.383 175.869 176.300 -0.080 0.000 0.985 24 R CA -0.238 55.832 56.100 -0.050 0.000 1.092 24 R CB 0.573 30.850 30.300 -0.038 0.000 1.237 24 R HN 0.277 nan 8.270 nan 0.000 0.546 25 I N 2.028 122.537 120.570 -0.102 0.000 2.297 25 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 25 I C 1.143 177.144 176.117 -0.194 0.000 1.033 25 I CA -0.337 60.848 61.300 -0.193 0.000 1.253 25 I CB 1.222 39.074 38.000 -0.247 0.000 1.396 25 I HN -0.006 nan 8.210 nan 0.000 0.476 26 L N 5.450 126.560 121.223 -0.189 0.000 2.156 26 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 26 L C 1.160 177.932 176.870 -0.164 0.000 1.095 26 L CA 0.788 55.543 54.840 -0.142 0.000 0.770 26 L CB -0.725 41.268 42.059 -0.111 0.000 0.914 26 L HN 0.847 nan 8.230 nan 0.000 0.439 27 G N -3.131 105.503 108.800 -0.276 0.000 2.315 27 G HA2 0.269 4.229 3.960 -0.000 0.000 0.294 27 G HA3 0.269 4.229 3.960 -0.000 0.000 0.294 27 G C -2.003 172.645 174.900 -0.420 0.000 1.300 27 G CA -0.715 44.220 45.100 -0.276 0.000 0.843 27 G HN -0.177 nan 8.290 nan 0.000 0.527 28 Y N 0.593 120.889 120.300 -0.006 0.000 2.346 28 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 28 Y C -0.511 175.389 175.900 0.001 0.000 0.985 28 Y CA -0.888 57.209 58.100 -0.004 0.000 1.112 28 Y CB 2.413 40.872 38.460 -0.001 0.000 1.170 28 Y HN 0.339 nan 8.280 nan 0.000 0.447 29 D N 4.719 125.210 120.400 0.152 0.000 2.198 29 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 29 D C -2.279 174.073 176.300 0.086 0.000 1.010 29 D CA -1.256 52.801 54.000 0.094 0.000 0.880 29 D CB 1.719 42.554 40.800 0.060 0.000 1.209 29 D HN 0.326 nan 8.370 nan 0.000 0.451 30 P HA 0.252 nan 4.420 nan 0.000 0.272 30 P C -0.886 176.442 177.300 0.047 0.000 1.223 30 P CA -0.562 62.566 63.100 0.048 0.000 0.784 30 P CB 0.945 32.666 31.700 0.035 0.000 0.923 31 L N 1.661 122.915 121.223 0.052 0.000 2.409 31 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 31 L C -0.301 176.623 176.870 0.090 0.000 0.980 31 L CA -0.835 54.045 54.840 0.067 0.000 0.826 31 L CB 1.542 43.651 42.059 0.083 0.000 1.268 31 L HN 0.588 nan 8.230 nan 0.000 0.407 32 A N 3.182 126.061 122.820 0.099 0.000 2.531 32 A HA 0.456 4.776 4.320 -0.000 0.000 0.236 32 A C 0.490 178.209 177.584 0.226 0.000 1.062 32 A CA 0.488 52.601 52.037 0.126 0.000 0.760 32 A CB -0.258 18.813 19.000 0.119 0.000 0.995 32 A HN 0.956 nan 8.150 nan 0.000 0.501 33 S N 2.512 118.288 115.700 0.126 0.000 2.603 33 S HA 0.387 4.857 4.470 -0.000 0.000 0.268 33 S C -1.949 172.611 174.600 -0.068 0.000 1.317 33 S CA -0.849 57.380 58.200 0.049 0.000 1.012 33 S CB 0.690 63.887 63.200 -0.004 0.000 0.926 33 S HN 0.440 nan 8.310 nan 0.000 0.539 34 P HA -0.091 nan 4.420 nan 0.000 0.216 34 P C 1.622 178.806 177.300 -0.193 0.000 1.153 34 P CA 2.063 64.718 63.100 -0.743 0.000 0.858 34 P CB -0.249 30.992 31.700 -0.765 0.000 0.789 35 A N -0.818 121.956 122.820 -0.077 0.000 1.902 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 35 A C 2.143 179.747 177.584 0.033 0.000 1.181 35 A CA 1.498 53.550 52.037 0.026 0.000 0.623 35 A CB -1.681 17.419 19.000 0.167 0.000 0.818 35 A HN 0.146 nan 8.150 nan 0.000 0.443 36 L N -0.577 120.662 121.223 0.026 0.000 2.012 36 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 36 L C 2.200 179.104 176.870 0.057 0.000 1.073 36 L CA 1.628 56.487 54.840 0.032 0.000 0.748 36 L CB -0.503 41.573 42.059 0.027 0.000 0.891 36 L HN 0.338 nan 8.230 nan 0.000 0.431 37 L N -0.518 120.762 121.223 0.094 0.000 2.083 37 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 37 L C 2.516 179.438 176.870 0.087 0.000 1.083 37 L CA 1.765 56.677 54.840 0.121 0.000 0.752 37 L CB -0.878 41.329 42.059 0.246 0.000 0.899 37 L HN 0.543 nan 8.230 nan 0.000 0.433 38 Q N -1.399 118.442 119.800 0.068 0.000 2.226 38 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 38 Q C 2.133 178.161 176.000 0.047 0.000 0.975 38 Q CA 1.232 57.068 55.803 0.056 0.000 0.866 38 Q CB 0.036 28.797 28.738 0.038 0.000 0.915 38 Q HN 0.387 nan 8.270 nan 0.000 0.440 39 V N 0.520 120.460 119.914 0.043 0.000 2.535 39 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 39 V C 1.953 178.068 176.094 0.034 0.000 1.045 39 V CA 1.435 63.756 62.300 0.035 0.000 1.058 39 V CB -0.251 31.590 31.823 0.031 0.000 0.689 39 V HN 0.316 nan 8.190 nan 0.000 0.461 40 Q N -0.422 119.401 119.800 0.038 0.000 2.172 40 Q HA 0.089 4.429 4.340 -0.000 0.000 0.200 40 Q C 0.528 176.550 176.000 0.036 0.000 0.964 40 Q CA 0.994 56.818 55.803 0.035 0.000 0.855 40 Q CB 0.211 28.970 28.738 0.036 0.000 0.918 40 Q HN 0.524 nan 8.270 nan 0.000 0.444 41 I N 2.058 122.654 120.570 0.044 0.000 2.833 41 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 41 I C -2.404 173.742 176.117 0.049 0.000 1.287 41 I CA -2.088 59.238 61.300 0.044 0.000 1.046 41 I CB 1.148 39.176 38.000 0.046 0.000 1.612 41 I HN -0.131 nan 8.210 nan 0.000 0.585 42 P HA 0.194 nan 4.420 nan 0.000 0.275 42 P C -0.142 177.187 177.300 0.047 0.000 1.228 42 P CA -0.165 62.961 63.100 0.043 0.000 0.786 42 P CB 1.157 32.877 31.700 0.034 0.000 0.927 43 A N 2.848 125.699 122.820 0.051 0.000 2.407 43 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 43 A C 0.869 178.477 177.584 0.040 0.000 1.082 43 A CA -0.061 52.008 52.037 0.053 0.000 0.785 43 A CB -0.553 18.481 19.000 0.057 0.000 1.020 43 A HN 0.656 nan 8.150 nan 0.000 0.489 44 T N 0.274 114.850 114.554 0.037 0.000 2.828 44 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 44 T C -1.881 172.835 174.700 0.026 0.000 1.019 44 T CA -1.157 60.960 62.100 0.028 0.000 1.031 44 T CB 0.530 69.412 68.868 0.025 0.000 1.001 44 T HN 0.333 nan 8.240 nan 0.000 0.531 45 P HA -0.084 nan 4.420 nan 0.000 0.216 45 P C 1.669 178.979 177.300 0.018 0.000 1.153 45 P CA 1.233 64.345 63.100 0.019 0.000 0.858 45 P CB -0.267 31.442 31.700 0.016 0.000 0.789 46 T N -1.030 113.533 114.554 0.016 0.000 2.708 46 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 46 T C 2.000 176.708 174.700 0.014 0.000 1.037 46 T CA 1.759 63.867 62.100 0.013 0.000 1.146 46 T CB -0.988 67.886 68.868 0.011 0.000 0.865 46 T HN 0.086 nan 8.240 nan 0.000 0.435 47 S N 1.036 116.748 115.700 0.019 0.000 2.365 47 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 47 S C 1.922 176.535 174.600 0.021 0.000 1.039 47 S CA 0.881 59.094 58.200 0.022 0.000 1.033 47 S CB -0.394 62.828 63.200 0.036 0.000 0.887 47 S HN 0.165 nan 8.310 nan 0.000 0.447 48 L N 1.338 122.577 121.223 0.026 0.000 2.072 48 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 48 L C 2.460 179.345 176.870 0.024 0.000 1.079 48 L CA 1.610 56.467 54.840 0.029 0.000 0.752 48 L CB -1.408 40.670 42.059 0.032 0.000 0.906 48 L HN 0.265 nan 8.230 nan 0.000 0.436 49 E N -0.636 119.575 120.200 0.019 0.000 2.110 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 49 E C 2.023 178.630 176.600 0.012 0.000 0.988 49 E CA 1.823 58.233 56.400 0.016 0.000 0.804 49 E CB -0.093 29.614 29.700 0.013 0.000 0.745 49 E HN 0.366 nan 8.360 nan 0.000 0.458 50 T N 0.131 114.689 114.554 0.007 0.000 2.708 50 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 50 T C 1.812 176.508 174.700 -0.006 0.000 1.037 50 T CA 1.561 63.660 62.100 -0.002 0.000 1.146 50 T CB -0.562 68.302 68.868 -0.007 0.000 0.865 50 T HN 0.366 nan 8.240 nan 0.000 0.435 51 A N 1.800 124.616 122.820 -0.006 0.000 1.908 51 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 51 A C 2.259 179.853 177.584 0.017 0.000 1.181 51 A CA 1.664 53.694 52.037 -0.011 0.000 0.627 51 A CB -0.461 18.535 19.000 -0.006 0.000 0.818 51 A HN 0.455 nan 8.150 nan 0.000 0.445 52 K N -0.931 119.487 120.400 0.030 0.000 2.057 52 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 52 K C 2.405 179.024 176.600 0.032 0.000 1.049 52 K CA 1.547 57.859 56.287 0.042 0.000 0.931 52 K CB -0.192 32.331 32.500 0.038 0.000 0.714 52 K HN 0.499 nan 8.250 nan 0.000 0.440 53 R N 0.654 121.165 120.500 0.018 0.000 2.075 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 53 R C 2.335 178.639 176.300 0.007 0.000 1.126 53 R CA 1.639 57.745 56.100 0.010 0.000 0.963 53 R CB -0.480 29.822 30.300 0.004 0.000 0.858 53 R HN 0.279 nan 8.270 nan 0.000 0.435 54 G N 0.666 109.469 108.800 0.005 0.000 2.440 54 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 54 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 54 G C 1.411 176.326 174.900 0.025 0.000 1.154 54 G CA 0.745 45.847 45.100 0.003 0.000 0.767 54 G HN 0.337 nan 8.290 nan 0.000 0.552 55 R N -0.104 120.424 120.500 0.048 0.000 2.075 55 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 55 R C 2.827 179.147 176.300 0.034 0.000 1.126 55 R CA 1.067 57.216 56.100 0.082 0.000 0.963 55 R CB -0.293 30.084 30.300 0.128 0.000 0.858 55 R HN 0.263 nan 8.270 nan 0.000 0.435 56 R N 0.808 121.320 120.500 0.019 0.000 2.083 56 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 56 R C 2.208 178.491 176.300 -0.029 0.000 1.137 56 R CA 1.636 57.733 56.100 -0.006 0.000 0.951 56 R CB -0.201 30.101 30.300 0.003 0.000 0.851 56 R HN 0.363 nan 8.270 nan 0.000 0.434 57 E N 0.271 120.458 120.200 -0.021 0.000 2.051 57 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 57 E C 2.074 178.642 176.600 -0.053 0.000 0.991 57 E CA 1.154 57.534 56.400 -0.034 0.000 0.799 57 E CB -0.105 29.578 29.700 -0.028 0.000 0.748 57 E HN 0.368 nan 8.360 nan 0.000 0.449 58 A N 1.141 123.936 122.820 -0.042 0.000 1.902 58 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 58 A C 2.164 179.685 177.584 -0.105 0.000 1.181 58 A CA 1.063 53.064 52.037 -0.059 0.000 0.623 58 A CB -0.583 18.430 19.000 0.022 0.000 0.818 58 A HN 0.135 nan 8.150 nan 0.000 0.443 59 I N 0.003 120.497 120.570 -0.126 0.000 2.163 59 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 59 I C 1.870 177.880 176.117 -0.178 0.000 1.085 59 I CA 1.633 62.773 61.300 -0.266 0.000 1.347 59 I CB -0.438 37.327 38.000 -0.392 0.000 1.044 59 I HN 0.233 nan 8.210 nan 0.000 0.408 60 D N 0.731 121.063 120.400 -0.113 0.000 2.144 60 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 60 D C 2.205 178.459 176.300 -0.076 0.000 0.984 60 D CA 1.365 55.320 54.000 -0.074 0.000 0.834 60 D CB -0.137 40.633 40.800 -0.050 0.000 0.955 60 D HN 0.361 nan 8.370 nan 0.000 0.465 61 I N 1.026 121.538 120.570 -0.097 0.000 2.277 61 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 61 I C 2.431 178.470 176.117 -0.129 0.000 1.094 61 I CA 0.546 61.783 61.300 -0.105 0.000 1.393 61 I CB -0.241 37.688 38.000 -0.119 0.000 1.078 61 I HN 0.010 nan 8.210 nan 0.000 0.417 62 I N -0.536 119.925 120.570 -0.181 0.000 2.830 62 I HA -0.141 4.029 4.170 -0.000 0.000 0.263 62 I C 1.977 178.048 176.117 -0.077 0.000 1.230 62 I CA 1.650 62.827 61.300 -0.204 0.000 1.480 62 I CB -0.680 37.100 38.000 -0.366 0.000 1.095 62 I HN 0.236 nan 8.210 nan 0.000 0.455 63 T N -2.469 112.055 114.554 -0.050 0.000 3.105 63 T HA 0.461 4.811 4.350 -0.000 0.000 0.253 63 T C 1.439 176.139 174.700 -0.000 0.000 1.047 63 T CA 0.250 62.354 62.100 0.006 0.000 0.944 63 T CB 0.230 69.116 68.868 0.031 0.000 1.016 63 T HN 0.686 nan 8.240 nan 0.000 0.544 64 G N 1.906 110.693 108.800 -0.022 0.000 2.143 64 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 64 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 64 G C 0.717 175.609 174.900 -0.012 0.000 0.991 64 G CA 0.463 45.554 45.100 -0.015 0.000 0.689 64 G HN 0.574 nan 8.290 nan 0.000 0.522 65 K N -0.537 119.853 120.400 -0.017 0.000 2.243 65 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 65 K C 0.685 177.275 176.600 -0.017 0.000 1.051 65 K CA 0.881 57.160 56.287 -0.013 0.000 0.970 65 K CB 0.208 32.701 32.500 -0.013 0.000 0.755 65 K HN 0.407 nan 8.250 nan 0.000 0.465 66 D N 0.308 120.692 120.400 -0.027 0.000 2.457 66 D HA 0.021 4.661 4.640 -0.000 0.000 0.240 66 D C -0.587 175.696 176.300 -0.029 0.000 1.041 66 D CA -0.747 53.236 54.000 -0.027 0.000 0.861 66 D CB 1.559 42.338 40.800 -0.035 0.000 1.394 66 D HN -0.013 nan 8.370 nan 0.000 0.473 67 D N 1.291 121.677 120.400 -0.023 0.000 2.363 67 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 67 D C 0.325 176.610 176.300 -0.024 0.000 1.093 67 D CA -0.184 53.804 54.000 -0.021 0.000 0.837 67 D CB 0.046 40.838 40.800 -0.013 0.000 0.948 67 D HN 0.145 nan 8.370 nan 0.000 0.507 68 R N -0.112 120.370 120.500 -0.030 0.000 2.726 68 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 68 R C -0.289 175.984 176.300 -0.045 0.000 1.097 68 R CA -0.568 55.512 56.100 -0.034 0.000 1.198 68 R CB 0.979 31.257 30.300 -0.036 0.000 1.114 68 R HN -0.075 nan 8.270 nan 0.000 0.550 69 V N 2.136 122.022 119.914 -0.047 0.000 2.483 69 V HA 0.174 4.294 4.120 -0.000 0.000 0.295 69 V C -0.481 175.563 176.094 -0.084 0.000 1.035 69 V CA -0.824 61.439 62.300 -0.061 0.000 0.896 69 V CB 1.659 33.457 31.823 -0.043 0.000 0.986 69 V HN 0.408 nan 8.190 nan 0.000 0.447 70 L N 6.862 128.014 121.223 -0.118 0.000 2.281 70 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 70 L C -0.390 176.385 176.870 -0.158 0.000 1.074 70 L CA 0.515 55.269 54.840 -0.145 0.000 0.817 70 L CB 1.123 43.063 42.059 -0.199 0.000 1.168 70 L HN 0.427 nan 8.230 nan 0.000 0.434 71 V N 6.989 126.816 119.914 -0.144 0.000 2.357 71 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 71 V C -0.078 175.918 176.094 -0.163 0.000 1.018 71 V CA -0.594 61.614 62.300 -0.155 0.000 0.841 71 V CB 1.374 33.130 31.823 -0.113 0.000 0.991 71 V HN 0.507 nan 8.190 nan 0.000 0.437 72 I N 6.038 126.485 120.570 -0.205 0.000 2.306 72 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 72 I C -0.173 175.885 176.117 -0.099 0.000 1.036 72 I CA -0.316 60.874 61.300 -0.182 0.000 1.221 72 I CB 1.185 38.992 38.000 -0.320 0.000 1.385 72 I HN 0.374 nan 8.210 nan 0.000 0.472 73 V N 6.049 125.949 119.914 -0.023 0.000 2.638 73 V HA 1.011 5.131 4.120 -0.000 0.000 0.306 73 V C -0.104 176.064 176.094 0.123 0.000 1.052 73 V CA 0.298 62.612 62.300 0.024 0.000 0.885 73 V CB 1.605 33.450 31.823 0.036 0.000 0.999 73 V HN 1.025 nan 8.190 nan 0.000 0.424 74 G N 5.934 114.765 108.800 0.050 0.000 2.352 74 G HA2 0.265 4.225 3.960 -0.000 0.000 0.283 74 G HA3 0.265 4.225 3.960 -0.000 0.000 0.283 74 G C -3.504 171.256 174.900 -0.233 0.000 1.308 74 G CA -0.551 44.506 45.100 -0.071 0.000 0.892 74 G HN 0.644 nan 8.290 nan 0.000 0.504 75 P HA 0.187 nan 4.420 nan 0.000 0.268 75 P C 1.272 178.458 177.300 -0.191 0.000 1.208 75 P CA 0.127 63.071 63.100 -0.259 0.000 0.777 75 P CB 0.919 32.480 31.700 -0.232 0.000 0.875 76 C N 2.028 121.248 119.300 -0.132 0.000 2.413 76 C HA -0.062 4.398 4.460 -0.000 0.000 0.276 76 C C 0.966 175.952 174.990 -0.007 0.000 1.236 76 C CA 1.846 60.808 59.018 -0.094 0.000 1.735 76 C CB -1.364 26.366 27.740 -0.016 0.000 2.031 76 C HN 0.738 nan 8.230 nan 0.000 0.474 77 S N -0.167 115.591 115.700 0.096 0.000 2.588 77 S HA 0.703 5.173 4.470 -0.000 0.000 0.275 77 S C -1.156 173.591 174.600 0.244 0.000 1.130 77 S CA -0.759 57.577 58.200 0.227 0.000 0.855 77 S CB 1.231 64.657 63.200 0.377 0.000 1.116 77 S HN 0.205 nan 8.310 nan 0.000 0.472 78 I N 3.842 124.574 120.570 0.271 0.000 2.312 78 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 78 I C 1.024 177.354 176.117 0.356 0.000 1.008 78 I CA -0.325 61.097 61.300 0.204 0.000 1.226 78 I CB 0.547 38.647 38.000 0.166 0.000 1.371 78 I HN 1.044 nan 8.210 nan 0.000 0.468 79 H N 2.956 122.128 119.070 0.169 0.000 2.893 79 H HA 0.307 4.863 4.556 -0.000 0.000 0.270 79 H C -0.733 174.610 175.328 0.024 0.000 1.095 79 H CA -0.248 55.872 56.048 0.119 0.000 1.186 79 H CB 1.248 30.897 29.762 -0.188 0.000 1.562 79 H HN 0.480 nan 8.280 nan 0.000 0.536 80 D N 1.324 121.527 120.400 -0.328 0.000 2.478 80 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 80 D C 0.908 177.119 176.300 -0.149 0.000 1.364 80 D CA -0.473 53.351 54.000 -0.294 0.000 0.987 80 D CB 1.264 41.713 40.800 -0.586 0.000 1.328 80 D HN 0.068 nan 8.370 nan 0.000 0.584 81 L N 2.189 123.385 121.223 -0.046 0.000 2.093 81 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 81 L C 2.154 179.024 176.870 0.002 0.000 1.085 81 L CA 1.000 55.839 54.840 -0.003 0.000 0.755 81 L CB -0.121 41.950 42.059 0.021 0.000 0.904 81 L HN 0.566 nan 8.230 nan 0.000 0.435 82 E N 0.635 120.839 120.200 0.007 0.000 2.072 82 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 82 E C 2.192 178.824 176.600 0.054 0.000 0.982 82 E CA 1.080 57.505 56.400 0.041 0.000 0.803 82 E CB 0.153 29.892 29.700 0.064 0.000 0.755 82 E HN 0.380 nan 8.360 nan 0.000 0.453 83 A N 1.518 124.343 122.820 0.008 0.000 1.908 83 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 83 A C 2.416 179.958 177.584 -0.070 0.000 1.181 83 A CA 1.974 53.946 52.037 -0.108 0.000 0.627 83 A CB -0.749 17.979 19.000 -0.454 0.000 0.818 83 A HN 0.410 nan 8.150 nan 0.000 0.445 84 A N -1.190 121.595 122.820 -0.059 0.000 1.933 84 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 84 A C 2.132 179.758 177.584 0.069 0.000 1.175 84 A CA 2.056 54.098 52.037 0.008 0.000 0.628 84 A CB -0.445 18.566 19.000 0.017 0.000 0.814 84 A HN 0.538 nan 8.150 nan 0.000 0.444 85 Q N -0.016 119.810 119.800 0.043 0.000 2.079 85 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 85 Q C 1.941 177.950 176.000 0.014 0.000 0.974 85 Q CA 2.126 57.950 55.803 0.036 0.000 0.840 85 Q CB -0.301 28.454 28.738 0.029 0.000 0.898 85 Q HN 0.777 nan 8.270 nan 0.000 0.430 86 E N -1.377 118.836 120.200 0.022 0.000 2.051 86 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 86 E C 1.797 178.338 176.600 -0.099 0.000 0.991 86 E CA 1.221 57.611 56.400 -0.017 0.000 0.799 86 E CB -0.380 29.353 29.700 0.055 0.000 0.748 86 E HN 0.554 nan 8.360 nan 0.000 0.449 87 Y N 0.587 120.788 120.300 -0.165 0.000 2.181 87 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 87 Y C 2.100 177.877 175.900 -0.204 0.000 1.146 87 Y CA 1.863 59.828 58.100 -0.225 0.000 1.164 87 Y CB -0.504 37.882 38.460 -0.123 0.000 0.982 87 Y HN 0.169 nan 8.280 nan 0.000 0.515 88 A N 0.010 122.837 122.820 0.011 0.000 1.940 88 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 88 A C 2.066 179.558 177.584 -0.154 0.000 1.176 88 A CA 1.766 53.779 52.037 -0.039 0.000 0.631 88 A CB -0.978 18.042 19.000 0.033 0.000 0.814 88 A HN 0.465 nan 8.150 nan 0.000 0.446 89 L N -0.114 121.011 121.223 -0.163 0.000 2.017 89 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 89 L C 2.625 179.341 176.870 -0.256 0.000 1.073 89 L CA 1.839 56.580 54.840 -0.165 0.000 0.745 89 L CB -1.348 40.629 42.059 -0.135 0.000 0.894 89 L HN 0.423 nan 8.230 nan 0.000 0.432 90 R N -0.862 119.360 120.500 -0.463 0.000 2.083 90 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 90 R C 2.111 178.151 176.300 -0.433 0.000 1.137 90 R CA 1.300 56.999 56.100 -0.668 0.000 0.951 90 R CB -0.753 28.598 30.300 -1.582 0.000 0.851 90 R HN 0.194 nan 8.270 nan 0.000 0.434 91 L N 1.564 122.495 121.223 -0.485 0.000 2.141 91 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 91 L C 2.189 179.046 176.870 -0.023 0.000 1.094 91 L CA 1.758 56.544 54.840 -0.092 0.000 0.763 91 L CB -0.347 41.598 42.059 -0.191 0.000 0.908 91 L HN -0.076 nan 8.230 nan 0.000 0.437 92 K N 0.074 120.428 120.400 -0.078 0.000 2.097 92 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 92 K C 2.016 178.607 176.600 -0.017 0.000 1.050 92 K CA 1.679 57.944 56.287 -0.037 0.000 0.938 92 K CB -0.128 32.345 32.500 -0.045 0.000 0.718 92 K HN 0.305 nan 8.250 nan 0.000 0.442 93 K N 0.191 120.576 120.400 -0.024 0.000 2.057 93 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 93 K C 2.066 178.695 176.600 0.048 0.000 1.050 93 K CA 1.346 57.637 56.287 0.006 0.000 0.935 93 K CB -0.228 32.270 32.500 -0.003 0.000 0.715 93 K HN 0.131 nan 8.250 nan 0.000 0.439 94 L N 0.801 122.086 121.223 0.103 0.000 2.083 94 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 94 L C 2.593 179.493 176.870 0.050 0.000 1.083 94 L CA 1.394 56.299 54.840 0.109 0.000 0.752 94 L CB -0.373 41.799 42.059 0.187 0.000 0.899 94 L HN 0.266 nan 8.230 nan 0.000 0.433 95 S N -0.424 115.301 115.700 0.042 0.000 2.368 95 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 95 S C 1.559 176.164 174.600 0.007 0.000 1.030 95 S CA 1.646 59.855 58.200 0.016 0.000 0.999 95 S CB -0.234 62.973 63.200 0.010 0.000 0.844 95 S HN 0.440 nan 8.310 nan 0.000 0.459 96 D N 1.176 121.581 120.400 0.008 0.000 2.123 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 96 D C 1.962 178.265 176.300 0.005 0.000 0.992 96 D CA 1.404 55.406 54.000 0.004 0.000 0.833 96 D CB -0.523 40.279 40.800 0.003 0.000 0.954 96 D HN 0.741 nan 8.370 nan 0.000 0.455 97 E N 0.100 120.307 120.200 0.011 0.000 2.106 97 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 97 E C 1.467 178.068 176.600 0.002 0.000 0.984 97 E CA 0.622 57.027 56.400 0.009 0.000 0.806 97 E CB 0.051 29.760 29.700 0.016 0.000 0.750 97 E HN 0.253 nan 8.360 nan 0.000 0.458 98 L N 0.876 122.099 121.223 -0.000 0.000 2.700 98 L HA 0.158 4.498 4.340 -0.000 0.000 0.234 98 L C 1.746 178.610 176.870 -0.010 0.000 1.156 98 L CA -0.104 54.731 54.840 -0.008 0.000 0.946 98 L CB 0.179 42.231 42.059 -0.012 0.000 1.216 98 L HN 0.054 nan 8.230 nan 0.000 0.493 99 K N -0.175 120.221 120.400 -0.008 0.000 2.439 99 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 99 K C 1.818 178.410 176.600 -0.013 0.000 1.041 99 K CA 1.026 57.306 56.287 -0.011 0.000 0.970 99 K CB -0.280 32.215 32.500 -0.009 0.000 0.773 99 K HN 0.153 nan 8.250 nan 0.000 0.479 100 G N 1.203 109.997 108.800 -0.011 0.000 2.471 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 100 G C 0.794 175.686 174.900 -0.014 0.000 1.125 100 G CA 0.792 45.885 45.100 -0.011 0.000 0.775 100 G HN 0.332 nan 8.290 nan 0.000 0.548 101 D N -0.948 119.443 120.400 -0.016 0.000 2.461 101 D HA 0.192 4.832 4.640 -0.000 0.000 0.266 101 D C 0.676 176.962 176.300 -0.024 0.000 1.085 101 D CA 0.106 54.095 54.000 -0.018 0.000 0.887 101 D CB 0.876 41.667 40.800 -0.015 0.000 1.309 101 D HN 0.201 nan 8.370 nan 0.000 0.498 102 L N 0.477 121.685 121.223 -0.026 0.000 2.381 102 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 102 L C -0.186 176.662 176.870 -0.037 0.000 0.997 102 L CA -0.741 54.077 54.840 -0.036 0.000 0.818 102 L CB 2.571 44.609 42.059 -0.036 0.000 1.310 102 L HN -0.232 nan 8.230 nan 0.000 0.416 103 S N 2.976 118.647 115.700 -0.049 0.000 2.438 103 S HA 0.638 5.108 4.470 -0.000 0.000 0.316 103 S C -0.596 173.971 174.600 -0.055 0.000 1.084 103 S CA -0.458 57.713 58.200 -0.048 0.000 1.107 103 S CB 0.258 63.426 63.200 -0.053 0.000 0.981 103 S HN 0.437 nan 8.310 nan 0.000 0.466 104 I N 5.783 126.330 120.570 -0.039 0.000 2.412 104 I HA 0.503 4.673 4.170 -0.000 0.000 0.296 104 I C -0.418 175.681 176.117 -0.029 0.000 0.987 104 I CA -0.652 60.627 61.300 -0.035 0.000 1.180 104 I CB 1.529 39.522 38.000 -0.011 0.000 1.340 104 I HN 0.537 nan 8.210 nan 0.000 0.455 105 I N 6.331 126.879 120.570 -0.037 0.000 2.498 105 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 105 I C -0.339 175.787 176.117 0.014 0.000 1.032 105 I CA -0.664 60.623 61.300 -0.023 0.000 1.073 105 I CB 2.181 40.154 38.000 -0.046 0.000 1.251 105 I HN 0.558 nan 8.210 nan 0.000 0.426 106 M N 5.746 125.372 119.600 0.043 0.000 2.211 106 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 106 M C -0.223 176.147 176.300 0.116 0.000 1.216 106 M CA -0.215 55.150 55.300 0.108 0.000 1.134 106 M CB 0.613 33.291 32.600 0.130 0.000 1.564 106 M HN 0.467 nan 8.290 nan 0.000 0.463 107 R N 3.942 124.521 120.500 0.132 0.000 2.399 107 R HA 0.258 4.598 4.340 -0.000 0.000 0.324 107 R C -0.502 175.928 176.300 0.217 0.000 1.030 107 R CA -0.007 56.213 56.100 0.200 0.000 0.984 107 R CB 0.062 30.314 30.300 -0.080 0.000 0.961 107 R HN 0.706 nan 8.270 nan 0.000 0.433 108 A N 4.772 127.783 122.820 0.318 0.000 3.047 108 A HA 0.230 4.550 4.320 -0.000 0.000 0.337 108 A C -1.128 176.727 177.584 0.452 0.000 1.143 108 A CA -0.569 51.645 52.037 0.295 0.000 0.905 108 A CB 0.194 19.290 19.000 0.159 0.000 1.088 108 A HN 0.559 nan 8.150 nan 0.000 0.488 109 Y N 1.160 121.545 120.300 0.142 0.000 2.404 109 Y HA 0.277 4.827 4.550 -0.000 0.000 0.344 109 Y C 1.085 177.041 175.900 0.094 0.000 0.995 109 Y CA -0.576 57.598 58.100 0.124 0.000 1.201 109 Y CB 0.979 39.492 38.460 0.089 0.000 1.151 109 Y HN 0.523 nan 8.280 nan 0.000 0.517 110 L N 1.766 123.071 121.223 0.137 0.000 2.513 110 L HA 0.195 4.535 4.340 -0.000 0.000 0.222 110 L C 0.061 176.865 176.870 -0.109 0.000 1.096 110 L CA 0.602 55.444 54.840 0.003 0.000 0.857 110 L CB 0.226 42.239 42.059 -0.077 0.000 1.026 110 L HN 0.485 nan 8.230 nan 0.000 0.469 111 E N 0.734 120.883 120.200 -0.085 0.000 2.241 111 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 111 E C -0.945 175.607 176.600 -0.079 0.000 0.882 111 E CA -0.602 55.722 56.400 -0.127 0.000 0.769 111 E CB 1.770 31.411 29.700 -0.098 0.000 1.185 111 E HN -0.154 nan 8.360 nan 0.000 0.415 112 K N 3.337 123.662 120.400 -0.125 0.000 2.413 112 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 112 K C -2.634 173.941 176.600 -0.040 0.000 0.946 112 K CA -2.320 53.937 56.287 -0.050 0.000 0.823 112 K CB 1.736 34.200 32.500 -0.060 0.000 1.109 112 K HN 0.341 nan 8.250 nan 0.000 0.427 113 P HA 0.285 nan 4.420 nan 0.000 0.287 113 P C -0.502 176.805 177.300 0.011 0.000 1.281 113 P CA -0.583 62.510 63.100 -0.012 0.000 0.781 113 P CB 0.866 32.550 31.700 -0.027 0.000 0.903 114 R N 1.968 122.476 120.500 0.013 0.000 2.598 114 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 114 R C 1.539 177.855 176.300 0.026 0.000 0.984 114 R CA -0.693 55.427 56.100 0.032 0.000 0.999 114 R CB -0.453 29.872 30.300 0.042 0.000 1.114 114 R HN 0.391 nan 8.270 nan 0.000 0.493 115 T N 0.653 115.228 114.554 0.035 0.000 2.635 115 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 115 T C 1.368 176.083 174.700 0.024 0.000 1.040 115 T CA 2.651 64.769 62.100 0.029 0.000 1.156 115 T CB 0.117 69.007 68.868 0.036 0.000 0.863 115 T HN 0.814 nan 8.240 nan 0.000 0.430 116 T N -1.036 113.536 114.554 0.029 0.000 3.447 116 T HA 0.479 4.829 4.350 -0.000 0.000 0.218 116 T C 0.566 175.284 174.700 0.030 0.000 0.972 116 T CA 0.269 62.384 62.100 0.026 0.000 1.264 116 T CB -0.197 68.686 68.868 0.025 0.000 1.284 116 T HN 0.285 nan 8.240 nan 0.000 0.361 117 V N -1.631 118.308 119.914 0.043 0.000 3.158 117 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 117 V C 0.091 176.233 176.094 0.080 0.000 1.181 117 V CA -0.362 61.972 62.300 0.058 0.000 1.054 117 V CB 0.854 32.713 31.823 0.059 0.000 1.085 117 V HN 1.587 nan 8.190 nan 0.000 0.446 118 G N -1.458 107.409 108.800 0.112 0.000 2.340 118 G HA2 0.189 4.149 3.960 -0.000 0.000 0.527 118 G HA3 0.189 4.149 3.960 -0.000 0.000 0.527 118 G C -1.558 173.465 174.900 0.205 0.000 1.381 118 G CA -0.366 44.823 45.100 0.149 0.000 1.001 118 G HN 1.986 nan 8.290 nan 0.000 0.626 119 W N 1.814 123.134 121.300 0.033 0.000 2.443 119 W HA 0.430 5.090 4.660 -0.000 0.000 0.335 119 W C 1.251 177.799 176.519 0.049 0.000 1.382 119 W CA 0.373 57.735 57.345 0.028 0.000 1.305 119 W CB 0.498 29.950 29.460 -0.015 0.000 1.283 119 W HN 0.548 nan 8.180 nan 0.000 0.567 120 K N 4.772 124.944 120.400 -0.379 0.000 2.426 120 K HA 0.330 4.650 4.320 -0.000 0.000 0.193 120 K C 0.889 177.044 176.600 -0.742 0.000 1.028 120 K CA 0.642 56.689 56.287 -0.400 0.000 1.047 120 K CB 0.068 32.462 32.500 -0.177 0.000 0.821 120 K HN 0.715 nan 8.250 nan 0.000 0.513 121 G N 0.380 108.172 108.800 -1.681 0.000 2.353 121 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.615 121 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.615 121 G C -0.116 174.266 174.900 -0.864 0.000 1.280 121 G CA -0.607 43.479 45.100 -1.690 0.000 1.000 121 G HN -0.011 nan 8.290 nan 0.000 0.516 122 L N 0.467 121.522 121.223 -0.280 0.000 2.013 122 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 122 L C 2.854 179.702 176.870 -0.036 0.000 1.073 122 L CA 2.720 57.594 54.840 0.057 0.000 0.753 122 L CB -0.744 41.365 42.059 0.083 0.000 0.890 122 L HN 0.634 nan 8.230 nan 0.000 0.432 123 I N -0.695 119.801 120.570 -0.124 0.000 2.142 123 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 123 I C 2.404 178.472 176.117 -0.082 0.000 1.078 123 I CA 1.789 63.014 61.300 -0.125 0.000 1.343 123 I CB -0.616 37.285 38.000 -0.165 0.000 1.046 123 I HN 0.456 nan 8.210 nan 0.000 0.405 124 N N 0.190 118.830 118.700 -0.099 0.000 2.244 124 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 124 N C 0.119 175.687 175.510 0.097 0.000 1.016 124 N CA 1.297 54.344 53.050 -0.005 0.000 0.866 124 N CB 0.277 38.744 38.487 -0.034 0.000 0.980 124 N HN 0.242 nan 8.380 nan 0.000 0.430 125 D N -0.919 119.507 120.400 0.044 0.000 2.668 125 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 125 D C -2.102 174.338 176.300 0.232 0.000 1.268 125 D CA -1.316 52.736 54.000 0.085 0.000 0.842 125 D CB 1.109 41.895 40.800 -0.023 0.000 1.399 125 D HN 0.039 nan 8.370 nan 0.000 0.530 126 P HA -0.040 nan 4.420 nan 0.000 0.223 126 P C 0.371 177.753 177.300 0.135 0.000 1.151 126 P CA 0.756 63.960 63.100 0.175 0.000 0.787 126 P CB 0.481 32.229 31.700 0.080 0.000 0.788 127 D N -0.229 120.208 120.400 0.063 0.000 2.340 127 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 127 D C 0.542 176.817 176.300 -0.042 0.000 1.039 127 D CA 0.122 54.123 54.000 0.002 0.000 0.866 127 D CB 0.056 40.840 40.800 -0.026 0.000 0.913 127 D HN -0.086 nan 8.370 nan 0.000 0.523 128 V N 2.027 121.942 119.914 0.002 0.000 5.359 128 V HA -0.298 3.822 4.120 -0.000 0.000 0.278 128 V C 0.588 176.577 176.094 -0.175 0.000 0.622 128 V CA 1.551 63.751 62.300 -0.167 0.000 0.649 128 V CB -2.542 28.961 31.823 -0.533 0.000 0.408 128 V HN 0.620 nan 8.190 nan 0.000 0.918 129 N N -1.066 117.542 118.700 -0.153 0.000 2.381 129 N HA 0.209 4.949 4.740 -0.000 0.000 0.257 129 N C 0.149 175.531 175.510 -0.213 0.000 1.409 129 N CA -0.132 52.826 53.050 -0.153 0.000 0.836 129 N CB 0.319 38.740 38.487 -0.110 0.000 1.384 129 N HN 0.547 nan 8.380 nan 0.000 0.490 130 N N 0.138 118.601 118.700 -0.395 0.000 2.740 130 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 130 N C 0.221 175.371 175.510 -0.600 0.000 1.062 130 N CA 1.210 53.822 53.050 -0.730 0.000 0.704 130 N CB -1.064 37.302 38.487 -0.201 0.000 0.968 130 N HN 0.688 nan 8.380 nan 0.000 0.547 131 T N -4.397 109.846 114.554 -0.519 0.000 2.971 131 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 131 T C 0.534 175.250 174.700 0.026 0.000 1.022 131 T CA 0.044 62.063 62.100 -0.135 0.000 0.980 131 T CB -0.074 68.760 68.868 -0.056 0.000 1.044 131 T HN 0.306 nan 8.240 nan 0.000 0.501 132 F N 1.500 121.474 119.950 0.040 0.000 3.074 132 F HA -0.143 4.384 4.527 -0.000 0.000 0.287 132 F C 0.352 176.157 175.800 0.008 0.000 0.932 132 F CA -0.127 57.887 58.000 0.023 0.000 0.995 132 F CB -2.553 36.453 39.000 0.010 0.000 0.966 132 F HN 0.268 nan 8.300 nan 0.000 0.721 133 N N 2.028 120.786 118.700 0.098 0.000 2.671 133 N HA 0.221 4.961 4.740 -0.000 0.000 0.274 133 N C 1.054 176.588 175.510 0.040 0.000 1.188 133 N CA 0.178 53.265 53.050 0.063 0.000 1.065 133 N CB 0.008 38.515 38.487 0.033 0.000 1.415 133 N HN 0.551 nan 8.380 nan 0.000 0.511 134 I N 1.182 121.778 120.570 0.043 0.000 2.315 134 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 134 I C 1.799 177.879 176.117 -0.061 0.000 1.117 134 I CA 0.466 61.760 61.300 -0.009 0.000 1.404 134 I CB -0.072 37.922 38.000 -0.010 0.000 1.071 134 I HN 0.444 nan 8.210 nan 0.000 0.419 135 N N 1.161 119.838 118.700 -0.038 0.000 2.104 135 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 135 N C 1.836 177.317 175.510 -0.048 0.000 1.024 135 N CA 1.432 54.451 53.050 -0.051 0.000 0.853 135 N CB -0.270 38.210 38.487 -0.011 0.000 1.008 135 N HN 0.395 nan 8.380 nan 0.000 0.424 136 K N 0.638 121.024 120.400 -0.024 0.000 2.097 136 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 136 K C 2.037 178.618 176.600 -0.033 0.000 1.050 136 K CA 1.249 57.526 56.287 -0.018 0.000 0.938 136 K CB -0.279 32.221 32.500 -0.000 0.000 0.718 136 K HN 0.110 nan 8.250 nan 0.000 0.442 137 G N 1.470 110.246 108.800 -0.040 0.000 2.440 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 137 G C 1.464 176.294 174.900 -0.116 0.000 1.154 137 G CA 0.766 45.832 45.100 -0.056 0.000 0.767 137 G HN 0.221 nan 8.290 nan 0.000 0.552 138 L N -0.250 120.874 121.223 -0.164 0.000 2.093 138 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 138 L C 3.163 179.944 176.870 -0.147 0.000 1.085 138 L CA 1.022 55.720 54.840 -0.237 0.000 0.755 138 L CB -0.389 41.426 42.059 -0.407 0.000 0.904 138 L HN 0.268 nan 8.230 nan 0.000 0.435 139 Q N -0.563 119.186 119.800 -0.086 0.000 2.084 139 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 139 Q C 2.406 178.380 176.000 -0.043 0.000 0.978 139 Q CA 1.865 57.643 55.803 -0.041 0.000 0.844 139 Q CB -0.129 28.599 28.738 -0.016 0.000 0.898 139 Q HN 0.432 nan 8.270 nan 0.000 0.426 140 S N 1.065 116.736 115.700 -0.047 0.000 2.356 140 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 140 S C 2.147 176.704 174.600 -0.070 0.000 1.032 140 S CA 0.949 59.129 58.200 -0.033 0.000 1.005 140 S CB -0.439 62.754 63.200 -0.011 0.000 0.867 140 S HN 0.502 nan 8.310 nan 0.000 0.449 141 A N 2.052 124.785 122.820 -0.146 0.000 1.873 141 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 141 A C 2.147 179.506 177.584 -0.376 0.000 1.193 141 A CA 1.985 53.833 52.037 -0.315 0.000 0.629 141 A CB -0.625 18.139 19.000 -0.392 0.000 0.826 141 A HN 0.447 nan 8.150 nan 0.000 0.447 142 R N -1.232 119.141 120.500 -0.212 0.000 2.090 142 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 142 R C 2.398 178.712 176.300 0.023 0.000 1.110 142 R CA 1.558 57.606 56.100 -0.086 0.000 0.973 142 R CB -0.226 30.071 30.300 -0.005 0.000 0.869 142 R HN 0.560 nan 8.270 nan 0.000 0.440 143 Q N 0.780 120.587 119.800 0.012 0.000 2.124 143 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 143 Q C 1.925 177.972 176.000 0.079 0.000 0.977 143 Q CA 1.580 57.410 55.803 0.044 0.000 0.850 143 Q CB -0.310 28.444 28.738 0.027 0.000 0.901 143 Q HN 0.388 nan 8.270 nan 0.000 0.429 144 L N -0.677 120.595 121.223 0.082 0.000 1.994 144 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 144 L C 1.850 178.896 176.870 0.295 0.000 1.071 144 L CA 1.751 56.686 54.840 0.158 0.000 0.745 144 L CB -0.681 41.469 42.059 0.151 0.000 0.892 144 L HN 0.203 nan 8.230 nan 0.000 0.431 145 F N -0.653 119.312 119.950 0.025 0.000 2.134 145 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 145 F C 2.530 178.343 175.800 0.021 0.000 1.097 145 F CA 1.307 59.320 58.000 0.022 0.000 1.264 145 F CB -1.333 37.677 39.000 0.017 0.000 1.001 145 F HN -0.067 nan 8.300 nan 0.000 0.479 146 V N 0.380 120.428 119.914 0.223 0.000 2.295 146 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 146 V C 2.252 178.400 176.094 0.089 0.000 1.049 146 V CA 1.963 64.338 62.300 0.124 0.000 1.024 146 V CB -0.664 31.216 31.823 0.095 0.000 0.648 146 V HN 0.276 nan 8.190 nan 0.000 0.447 147 N N 0.169 118.924 118.700 0.092 0.000 2.104 147 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 147 N C 1.746 177.287 175.510 0.052 0.000 1.024 147 N CA 1.434 54.522 53.050 0.064 0.000 0.853 147 N CB -0.444 38.081 38.487 0.064 0.000 1.008 147 N HN 0.406 nan 8.380 nan 0.000 0.424 148 L N 0.332 121.593 121.223 0.064 0.000 2.005 148 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 148 L C 2.352 179.228 176.870 0.010 0.000 1.072 148 L CA 1.618 56.479 54.840 0.035 0.000 0.744 148 L CB -1.137 40.942 42.059 0.032 0.000 0.895 148 L HN 0.282 nan 8.230 nan 0.000 0.433 149 T N -3.799 110.758 114.554 0.005 0.000 3.035 149 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 149 T C 1.588 176.292 174.700 0.006 0.000 1.109 149 T CA 1.047 63.142 62.100 -0.009 0.000 1.119 149 T CB -0.563 68.295 68.868 -0.016 0.000 0.900 149 T HN 0.335 nan 8.240 nan 0.000 0.503 150 N N 1.562 120.273 118.700 0.018 0.000 2.459 150 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 150 N C 1.677 177.192 175.510 0.009 0.000 1.046 150 N CA 1.072 54.133 53.050 0.017 0.000 0.904 150 N CB -0.125 38.377 38.487 0.024 0.000 0.964 150 N HN 0.768 nan 8.380 nan 0.000 0.444 151 I N -3.985 116.587 120.570 0.004 0.000 3.875 151 I HA 0.393 4.562 4.170 -0.000 0.000 0.329 151 I C 0.925 177.038 176.117 -0.007 0.000 1.295 151 I CA 0.235 61.533 61.300 -0.003 0.000 1.129 151 I CB 0.271 38.265 38.000 -0.009 0.000 1.008 151 I HN -0.030 nan 8.210 nan 0.000 0.413 152 G N 1.883 110.680 108.800 -0.005 0.000 2.131 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 152 G C -0.411 174.483 174.900 -0.011 0.000 0.990 152 G CA 0.107 45.202 45.100 -0.007 0.000 0.671 152 G HN 0.371 nan 8.290 nan 0.000 0.521 153 L N 1.725 122.939 121.223 -0.014 0.000 2.280 153 L HA 0.722 5.062 4.340 -0.000 0.000 0.287 153 L C -2.092 174.759 176.870 -0.030 0.000 1.023 153 L CA -2.665 52.164 54.840 -0.017 0.000 0.819 153 L CB 1.113 43.166 42.059 -0.011 0.000 1.212 153 L HN -0.107 nan 8.230 nan 0.000 0.420 154 P HA 0.303 nan 4.420 nan 0.000 0.272 154 P C -0.923 176.332 177.300 -0.075 0.000 1.223 154 P CA -0.044 63.022 63.100 -0.058 0.000 0.784 154 P CB 0.611 32.288 31.700 -0.039 0.000 0.923 155 I N -1.919 118.564 120.570 -0.145 0.000 2.934 155 I HA 0.928 5.098 4.170 -0.000 0.000 0.306 155 I C -0.371 175.639 176.117 -0.178 0.000 1.110 155 I CA -1.064 60.123 61.300 -0.187 0.000 1.019 155 I CB 2.576 40.337 38.000 -0.398 0.000 1.227 155 I HN 0.366 nan 8.210 nan 0.000 0.434 156 G N 1.281 110.055 108.800 -0.043 0.000 2.619 156 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 156 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 156 G C -1.775 173.153 174.900 0.047 0.000 1.334 156 G CA -0.664 44.495 45.100 0.097 0.000 0.934 156 G HN 0.775 nan 8.290 nan 0.000 0.476 157 S N -0.999 114.585 115.700 -0.194 0.000 2.550 157 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 157 S C -1.070 173.039 174.600 -0.819 0.000 1.145 157 S CA -0.648 57.216 58.200 -0.560 0.000 0.852 157 S CB 1.838 64.970 63.200 -0.113 0.000 1.119 157 S HN 0.792 nan 8.310 nan 0.000 0.465 158 E N 3.110 122.581 120.200 -1.216 0.000 2.324 158 E HA 0.153 4.503 4.350 -0.000 0.000 0.271 158 E C -0.352 176.067 176.600 -0.303 0.000 1.028 158 E CA -0.266 55.775 56.400 -0.600 0.000 0.890 158 E CB 0.415 29.903 29.700 -0.353 0.000 1.004 158 E HN 0.510 nan 8.360 nan 0.000 0.431 159 M N 6.745 126.217 119.600 -0.213 0.000 2.725 159 M HA 0.065 4.545 4.480 -0.000 0.000 0.322 159 M C 0.286 176.584 176.300 -0.004 0.000 1.393 159 M CA 0.003 55.252 55.300 -0.085 0.000 1.452 159 M CB 0.177 32.738 32.600 -0.064 0.000 1.242 159 M HN 0.663 nan 8.290 nan 0.000 0.487 160 L N 1.661 122.883 121.223 -0.002 0.000 2.269 160 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 160 L C 0.671 177.632 176.870 0.152 0.000 1.069 160 L CA 1.432 56.316 54.840 0.073 0.000 0.804 160 L CB 0.033 42.087 42.059 -0.009 0.000 0.987 160 L HN 0.457 nan 8.230 nan 0.000 0.468 161 D N -0.562 119.865 120.400 0.044 0.000 2.308 161 D HA 0.060 4.700 4.640 -0.000 0.000 0.251 161 D C 0.867 177.159 176.300 -0.012 0.000 1.127 161 D CA 0.619 54.629 54.000 0.017 0.000 0.876 161 D CB 1.684 42.482 40.800 -0.003 0.000 1.176 161 D HN 0.383 nan 8.370 nan 0.000 0.446 162 T N 1.185 115.703 114.554 -0.060 0.000 3.113 162 T HA 0.065 4.415 4.350 -0.000 0.000 0.256 162 T C 1.933 176.637 174.700 0.005 0.000 1.131 162 T CA 0.297 62.349 62.100 -0.080 0.000 1.074 162 T CB 0.028 68.808 68.868 -0.147 0.000 0.944 162 T HN 0.441 nan 8.240 nan 0.000 0.516 163 I N 0.536 121.132 120.570 0.043 0.000 2.810 163 I HA 0.021 4.191 4.170 -0.000 0.000 0.262 163 I C 2.680 178.911 176.117 0.190 0.000 1.131 163 I CA 0.113 61.476 61.300 0.104 0.000 1.453 163 I CB -0.277 37.794 38.000 0.118 0.000 1.161 163 I HN 0.147 nan 8.210 nan 0.000 0.444 164 S N 1.500 117.295 115.700 0.160 0.000 2.399 164 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 164 S C -0.536 174.201 174.600 0.229 0.000 1.063 164 S CA 2.070 60.378 58.200 0.179 0.000 1.070 164 S CB -1.196 62.028 63.200 0.039 0.000 0.904 164 S HN 0.282 nan 8.310 nan 0.000 0.456 165 P HA -0.051 nan 4.420 nan 0.000 0.222 165 P C 1.367 178.753 177.300 0.143 0.000 1.147 165 P CA 0.808 64.003 63.100 0.158 0.000 0.790 165 P CB -0.010 31.765 31.700 0.126 0.000 0.780 166 Q N -1.661 118.196 119.800 0.094 0.000 2.226 166 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 166 Q C 1.685 177.627 176.000 -0.096 0.000 0.975 166 Q CA 1.564 57.343 55.803 -0.040 0.000 0.866 166 Q CB -0.910 27.728 28.738 -0.166 0.000 0.915 166 Q HN 0.459 nan 8.270 nan 0.000 0.440 167 Y N -1.036 119.281 120.300 0.029 0.000 2.519 167 Y HA 0.024 4.574 4.550 -0.000 0.000 0.287 167 Y C 1.757 177.673 175.900 0.027 0.000 1.128 167 Y CA 0.654 58.764 58.100 0.016 0.000 1.282 167 Y CB 0.430 38.880 38.460 -0.018 0.000 1.027 167 Y HN -0.004 nan 8.280 nan 0.000 0.551 168 L N -2.817 118.527 121.223 0.202 0.000 3.227 168 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 168 L C 2.113 179.132 176.870 0.249 0.000 1.161 168 L CA 0.445 55.412 54.840 0.211 0.000 1.048 168 L CB -0.153 41.999 42.059 0.156 0.000 1.541 168 L HN -0.041 nan 8.230 nan 0.000 0.590 169 A N 1.272 124.226 122.820 0.222 0.000 1.978 169 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 169 A C 1.851 179.571 177.584 0.226 0.000 1.170 169 A CA 2.075 54.282 52.037 0.284 0.000 0.636 169 A CB -0.493 18.685 19.000 0.296 0.000 0.810 169 A HN 0.606 nan 8.150 nan 0.000 0.448 170 D N 0.018 120.515 120.400 0.162 0.000 2.350 170 D HA -0.101 4.538 4.640 -0.000 0.000 0.216 170 D C 1.374 177.733 176.300 0.099 0.000 0.968 170 D CA 0.811 54.886 54.000 0.125 0.000 0.894 170 D CB -0.374 40.482 40.800 0.093 0.000 0.909 170 D HN 0.514 nan 8.370 nan 0.000 0.520 171 L N 0.143 121.429 121.223 0.106 0.000 2.640 171 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 171 L C 0.306 177.116 176.870 -0.100 0.000 1.123 171 L CA -0.171 54.700 54.840 0.051 0.000 0.900 171 L CB 0.921 43.073 42.059 0.155 0.000 1.146 171 L HN -0.185 nan 8.230 nan 0.000 0.484 172 V N -0.816 118.999 119.914 -0.166 0.000 2.483 172 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 172 V C 0.779 176.555 176.094 -0.529 0.000 1.035 172 V CA -0.003 62.023 62.300 -0.457 0.000 0.896 172 V CB 1.868 33.313 31.823 -0.630 0.000 0.986 172 V HN 0.055 nan 8.190 nan 0.000 0.447 173 S N 3.561 119.025 115.700 -0.394 0.000 2.523 173 S HA 0.346 4.816 4.470 -0.000 0.000 0.217 173 S C -0.269 174.307 174.600 -0.041 0.000 0.996 173 S CA 0.056 58.155 58.200 -0.169 0.000 0.921 173 S CB 0.110 63.284 63.200 -0.044 0.000 0.829 173 S HN 0.639 nan 8.310 nan 0.000 0.495 174 F N 0.383 120.094 119.950 -0.398 0.000 2.635 174 F HA 0.606 5.133 4.527 -0.000 0.000 0.314 174 F C -0.749 174.930 175.800 -0.202 0.000 1.119 174 F CA -0.593 57.347 58.000 -0.101 0.000 1.000 174 F CB 0.688 39.704 39.000 0.027 0.000 1.278 174 F HN -0.055 nan 8.300 nan 0.000 0.446 175 G N 3.054 111.308 108.800 -0.909 0.000 2.495 175 G HA2 0.742 4.702 3.960 -0.000 0.000 0.318 175 G HA3 0.742 4.702 3.960 -0.000 0.000 0.318 175 G C -1.847 172.270 174.900 -1.305 0.000 1.257 175 G CA -0.625 43.996 45.100 -0.798 0.000 0.962 175 G HN 1.004 nan 8.290 nan 0.000 0.483 176 A N 1.959 124.257 122.820 -0.870 0.000 2.330 176 A HA 0.746 5.066 4.320 -0.000 0.000 0.327 176 A C -0.536 176.805 177.584 -0.404 0.000 1.155 176 A CA -0.603 51.116 52.037 -0.530 0.000 0.803 176 A CB 0.935 19.916 19.000 -0.032 0.000 1.208 176 A HN 0.530 nan 8.150 nan 0.000 0.477 177 I N 2.674 122.982 120.570 -0.436 0.000 2.339 177 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 177 I C 1.084 177.110 176.117 -0.152 0.000 0.994 177 I CA -0.150 60.957 61.300 -0.323 0.000 1.191 177 I CB 0.631 38.334 38.000 -0.495 0.000 1.343 177 I HN 0.761 nan 8.210 nan 0.000 0.458 178 G N 3.879 112.606 108.800 -0.122 0.000 2.634 178 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 178 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 178 G C 0.990 175.858 174.900 -0.053 0.000 1.205 178 G CA 0.146 45.200 45.100 -0.075 0.000 0.884 178 G HN 0.750 nan 8.290 nan 0.000 0.549 179 A N 0.390 123.186 122.820 -0.041 0.000 1.948 179 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 179 A C 2.373 179.942 177.584 -0.026 0.000 1.177 179 A CA 1.645 53.673 52.037 -0.015 0.000 0.636 179 A CB -0.262 18.729 19.000 -0.015 0.000 0.815 179 A HN 0.649 nan 8.150 nan 0.000 0.449 180 R N -1.008 119.461 120.500 -0.052 0.000 2.275 180 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 180 R C 1.199 177.437 176.300 -0.103 0.000 0.989 180 R CA 1.324 57.388 56.100 -0.060 0.000 1.016 180 R CB -0.014 30.251 30.300 -0.059 0.000 0.918 180 R HN 0.688 nan 8.270 nan 0.000 0.473 181 T N -4.596 109.865 114.554 -0.156 0.000 3.040 181 T HA 0.110 4.460 4.350 -0.000 0.000 0.266 181 T C 1.465 176.101 174.700 -0.107 0.000 1.005 181 T CA -0.160 61.778 62.100 -0.271 0.000 0.906 181 T CB 0.652 69.069 68.868 -0.752 0.000 1.082 181 T HN -0.154 nan 8.240 nan 0.000 0.531 182 T N 2.595 117.156 114.554 0.012 0.000 2.803 182 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 182 T C 1.671 176.380 174.700 0.014 0.000 1.052 182 T CA 1.337 63.523 62.100 0.143 0.000 1.136 182 T CB -0.231 68.727 68.868 0.150 0.000 0.864 182 T HN 0.531 nan 8.240 nan 0.000 0.467 183 E N 0.810 121.000 120.200 -0.017 0.000 2.427 183 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 183 E C 0.814 177.401 176.600 -0.022 0.000 1.028 183 E CA -0.130 56.249 56.400 -0.036 0.000 0.864 183 E CB 0.160 29.843 29.700 -0.028 0.000 0.813 183 E HN 0.205 nan 8.360 nan 0.000 0.514 184 S N 0.828 116.536 115.700 0.012 0.000 2.481 184 S HA -0.016 4.454 4.470 -0.000 0.000 0.276 184 S C 0.898 175.525 174.600 0.045 0.000 1.247 184 S CA -0.303 57.933 58.200 0.061 0.000 1.053 184 S CB 1.331 64.642 63.200 0.186 0.000 0.925 184 S HN 0.197 nan 8.310 nan 0.000 0.491 185 Q N 4.274 124.062 119.800 -0.019 0.000 2.234 185 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 185 Q C 1.506 177.408 176.000 -0.164 0.000 0.980 185 Q CA 1.597 57.347 55.803 -0.088 0.000 0.869 185 Q CB -0.164 28.530 28.738 -0.073 0.000 0.912 185 Q HN 0.922 nan 8.270 nan 0.000 0.436 186 L N -0.711 120.433 121.223 -0.131 0.000 2.093 186 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 186 L C 1.959 178.590 176.870 -0.398 0.000 1.085 186 L CA 1.346 56.009 54.840 -0.294 0.000 0.755 186 L CB -0.474 41.429 42.059 -0.261 0.000 0.904 186 L HN 0.371 nan 8.230 nan 0.000 0.435 187 H N -0.548 118.441 119.070 -0.134 0.000 2.436 187 H HA -0.015 4.541 4.556 -0.000 0.000 0.294 187 H C 2.392 177.713 175.328 -0.010 0.000 1.048 187 H CA 0.893 56.899 56.048 -0.071 0.000 1.353 187 H CB 0.085 29.850 29.762 0.005 0.000 1.414 187 H HN 0.145 nan 8.280 nan 0.000 0.536 188 R N 0.662 121.202 120.500 0.067 0.000 2.073 188 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 188 R C 2.047 178.205 176.300 -0.238 0.000 1.134 188 R CA 1.451 57.557 56.100 0.009 0.000 0.952 188 R CB -0.111 30.102 30.300 -0.146 0.000 0.850 188 R HN 0.443 nan 8.270 nan 0.000 0.433 189 E N 0.728 120.607 120.200 -0.537 0.000 2.048 189 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 189 E C 1.946 178.235 176.600 -0.518 0.000 1.021 189 E CA 1.594 57.518 56.400 -0.793 0.000 0.825 189 E CB -0.255 28.719 29.700 -1.210 0.000 0.756 189 E HN 0.108 nan 8.360 nan 0.000 0.454 190 L N 0.957 121.895 121.223 -0.474 0.000 1.990 190 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 190 L C 2.221 179.018 176.870 -0.122 0.000 1.072 190 L CA 2.373 57.069 54.840 -0.240 0.000 0.755 190 L CB -0.699 41.213 42.059 -0.244 0.000 0.889 190 L HN 0.110 nan 8.230 nan 0.000 0.432 191 A N -0.998 121.766 122.820 -0.094 0.000 1.972 191 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 191 A C 2.425 179.982 177.584 -0.044 0.000 1.169 191 A CA 1.904 53.892 52.037 -0.083 0.000 0.635 191 A CB -1.144 17.868 19.000 0.020 0.000 0.810 191 A HN 0.709 nan 8.150 nan 0.000 0.446 192 S N -1.104 114.607 115.700 0.019 0.000 2.507 192 S HA 0.128 4.598 4.470 -0.000 0.000 0.235 192 S C 1.446 176.079 174.600 0.055 0.000 0.988 192 S CA 1.109 59.362 58.200 0.088 0.000 0.944 192 S CB -0.375 62.971 63.200 0.242 0.000 0.762 192 S HN 0.724 nan 8.310 nan 0.000 0.526 193 G N 0.424 109.240 108.800 0.027 0.000 3.377 193 G HA2 0.459 4.419 3.960 -0.000 0.000 0.257 193 G HA3 0.459 4.419 3.960 -0.000 0.000 0.257 193 G C 0.026 174.858 174.900 -0.113 0.000 1.038 193 G CA -0.514 44.585 45.100 -0.003 0.000 0.809 193 G HN 0.422 nan 8.290 nan 0.000 0.526 194 L N 1.214 122.293 121.223 -0.240 0.000 2.326 194 L HA 0.232 4.572 4.340 -0.000 0.000 0.278 194 L C 1.006 177.558 176.870 -0.531 0.000 1.092 194 L CA -0.500 54.029 54.840 -0.519 0.000 0.810 194 L CB 1.780 43.291 42.059 -0.913 0.000 1.153 194 L HN -0.033 nan 8.230 nan 0.000 0.439 195 S N 2.859 118.276 115.700 -0.471 0.000 2.881 195 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 195 S C -0.345 174.243 174.600 -0.021 0.000 0.965 195 S CA 0.098 58.201 58.200 -0.162 0.000 0.998 195 S CB -0.878 62.341 63.200 0.031 0.000 0.795 195 S HN 0.463 nan 8.310 nan 0.000 0.518 196 F N -2.400 117.598 119.950 0.079 0.000 2.686 196 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 196 F C -3.534 172.347 175.800 0.135 0.000 1.128 196 F CA -3.519 54.545 58.000 0.107 0.000 0.946 196 F CB -0.075 38.965 39.000 0.067 0.000 1.336 196 F HN -0.349 nan 8.300 nan 0.000 0.457 197 P HA 0.262 nan 4.420 nan 0.000 0.266 197 P C -1.013 176.516 177.300 0.382 0.000 1.195 197 P CA -0.074 63.313 63.100 0.479 0.000 0.768 197 P CB 0.972 33.006 31.700 0.555 0.000 0.838 198 V N 3.067 123.074 119.914 0.154 0.000 2.588 198 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 198 V C 0.550 176.275 176.094 -0.615 0.000 1.042 198 V CA -0.518 61.605 62.300 -0.296 0.000 0.877 198 V CB 2.043 33.636 31.823 -0.384 0.000 0.996 198 V HN 0.682 nan 8.190 nan 0.000 0.425 199 G N 3.327 111.642 108.800 -0.808 0.000 2.347 199 G HA2 0.604 4.564 3.960 -0.000 0.000 0.314 199 G HA3 0.604 4.564 3.960 -0.000 0.000 0.314 199 G C -0.949 173.614 174.900 -0.562 0.000 1.126 199 G CA -0.290 44.196 45.100 -1.023 0.000 0.929 199 G HN 0.449 nan 8.290 nan 0.000 0.441 200 F N 2.057 121.832 119.950 -0.290 0.000 2.424 200 F HA 0.297 4.824 4.527 -0.000 0.000 0.356 200 F C 1.200 176.958 175.800 -0.070 0.000 1.110 200 F CA -0.362 57.557 58.000 -0.134 0.000 1.161 200 F CB 1.436 40.382 39.000 -0.091 0.000 1.115 200 F HN 0.180 nan 8.300 nan 0.000 0.507 201 K N 4.048 124.519 120.400 0.117 0.000 2.295 201 K HA 0.067 4.387 4.320 -0.000 0.000 0.270 201 K C 0.413 177.074 176.600 0.102 0.000 1.011 201 K CA -0.537 55.807 56.287 0.095 0.000 0.953 201 K CB 0.435 32.961 32.500 0.044 0.000 0.956 201 K HN 0.697 nan 8.250 nan 0.000 0.477 202 N N 0.461 119.215 118.700 0.090 0.000 2.297 202 N HA -0.020 4.720 4.740 -0.000 0.000 0.232 202 N C 0.289 175.828 175.510 0.050 0.000 1.311 202 N CA -0.407 52.685 53.050 0.070 0.000 0.897 202 N CB 0.315 38.844 38.487 0.071 0.000 1.137 202 N HN 0.525 nan 8.380 nan 0.000 0.449 203 G N -1.172 107.649 108.800 0.035 0.000 2.636 203 G HA2 0.111 4.071 3.960 -0.000 0.000 0.246 203 G HA3 0.111 4.071 3.960 -0.000 0.000 0.246 203 G C 1.261 176.176 174.900 0.026 0.000 1.216 203 G CA 0.047 45.161 45.100 0.022 0.000 0.854 203 G HN 0.735 nan 8.290 nan 0.000 0.572 204 T N -1.768 112.797 114.554 0.019 0.000 2.977 204 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 204 T C 1.520 176.238 174.700 0.029 0.000 1.105 204 T CA 1.548 63.664 62.100 0.025 0.000 1.116 204 T CB -0.117 68.763 68.868 0.020 0.000 0.878 204 T HN 0.596 nan 8.240 nan 0.000 0.509 205 D N 1.288 121.702 120.400 0.023 0.000 2.363 205 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 205 D C 1.684 178.000 176.300 0.027 0.000 0.994 205 D CA 0.702 54.716 54.000 0.022 0.000 0.890 205 D CB -0.837 39.972 40.800 0.016 0.000 0.906 205 D HN 0.607 nan 8.370 nan 0.000 0.530 206 G N 0.160 108.980 108.800 0.034 0.000 2.157 206 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.239 206 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.239 206 G C 0.395 175.316 174.900 0.035 0.000 0.982 206 G CA 0.537 45.661 45.100 0.040 0.000 0.650 206 G HN 0.815 nan 8.290 nan 0.000 0.527 207 T N -1.157 113.414 114.554 0.028 0.000 2.929 207 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 207 T C 1.659 176.376 174.700 0.029 0.000 1.014 207 T CA -0.349 61.766 62.100 0.025 0.000 1.051 207 T CB 1.686 70.564 68.868 0.016 0.000 1.028 207 T HN 0.756 nan 8.240 nan 0.000 0.485 208 L N 0.009 121.250 121.223 0.031 0.000 2.513 208 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 208 L C 1.794 178.677 176.870 0.022 0.000 1.096 208 L CA -0.064 54.799 54.840 0.038 0.000 0.857 208 L CB -1.113 40.976 42.059 0.050 0.000 1.026 208 L HN 0.511 nan 8.230 nan 0.000 0.469 209 N N 2.218 120.925 118.700 0.012 0.000 2.061 209 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 209 N C 2.018 177.516 175.510 -0.019 0.000 1.030 209 N CA 2.124 55.173 53.050 -0.001 0.000 0.856 209 N CB -0.639 37.847 38.487 -0.001 0.000 1.023 209 N HN 0.434 nan 8.380 nan 0.000 0.424 210 V N -1.844 118.057 119.914 -0.021 0.000 2.490 210 V HA -0.014 4.106 4.120 -0.000 0.000 0.250 210 V C 2.080 178.124 176.094 -0.083 0.000 1.061 210 V CA 1.670 63.941 62.300 -0.048 0.000 1.064 210 V CB -1.135 30.669 31.823 -0.033 0.000 0.670 210 V HN 0.311 nan 8.190 nan 0.000 0.461 211 A N 0.382 123.177 122.820 -0.041 0.000 1.929 211 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 211 A C 2.336 179.866 177.584 -0.089 0.000 1.176 211 A CA 1.740 53.749 52.037 -0.047 0.000 0.628 211 A CB -0.685 18.354 19.000 0.064 0.000 0.816 211 A HN 0.427 nan 8.150 nan 0.000 0.444 212 V N 0.899 120.792 119.914 -0.035 0.000 2.343 212 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 212 V C 2.122 178.171 176.094 -0.074 0.000 1.051 212 V CA 2.275 64.561 62.300 -0.023 0.000 1.036 212 V CB -0.850 30.976 31.823 0.006 0.000 0.654 212 V HN 0.485 nan 8.190 nan 0.000 0.451 213 D N 0.587 120.932 120.400 -0.092 0.000 2.123 213 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 213 D C 2.225 178.404 176.300 -0.200 0.000 0.992 213 D CA 1.712 55.649 54.000 -0.105 0.000 0.833 213 D CB -0.368 40.377 40.800 -0.092 0.000 0.954 213 D HN 0.458 nan 8.370 nan 0.000 0.455 214 A N 0.402 122.995 122.820 -0.378 0.000 1.877 214 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 214 A C 2.567 179.695 177.584 -0.760 0.000 1.186 214 A CA 1.343 52.908 52.037 -0.787 0.000 0.620 214 A CB -0.966 17.164 19.000 -1.451 0.000 0.822 214 A HN 0.351 nan 8.150 nan 0.000 0.443 215 C N -0.721 118.288 119.300 -0.485 0.000 2.432 215 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 215 C C 2.943 177.927 174.990 -0.011 0.000 1.249 215 C CA 1.129 60.082 59.018 -0.108 0.000 1.725 215 C CB -1.191 26.580 27.740 0.052 0.000 2.028 215 C HN 0.610 nan 8.230 nan 0.000 0.477 216 Q N 0.806 120.599 119.800 -0.012 0.000 2.030 216 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 216 Q C 2.590 178.708 176.000 0.197 0.000 0.986 216 Q CA 1.970 57.818 55.803 0.076 0.000 0.843 216 Q CB -0.770 28.012 28.738 0.074 0.000 0.904 216 Q HN 0.735 nan 8.270 nan 0.000 0.420 217 A N 1.352 124.235 122.820 0.105 0.000 1.908 217 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 217 A C 2.306 180.082 177.584 0.320 0.000 1.181 217 A CA 2.073 54.223 52.037 0.188 0.000 0.627 217 A CB -0.701 18.304 19.000 0.008 0.000 0.818 217 A HN 0.398 nan 8.150 nan 0.000 0.445 218 A N -0.767 122.144 122.820 0.151 0.000 2.119 218 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 218 A C 2.209 179.911 177.584 0.197 0.000 1.153 218 A CA 1.434 53.589 52.037 0.197 0.000 0.692 218 A CB -0.627 18.541 19.000 0.279 0.000 0.799 218 A HN 1.022 nan 8.150 nan 0.000 0.458 219 A N -1.019 121.889 122.820 0.147 0.000 2.167 219 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 219 A C 0.990 178.537 177.584 -0.061 0.000 1.151 219 A CA 0.082 52.130 52.037 0.017 0.000 0.735 219 A CB -0.406 18.561 19.000 -0.055 0.000 0.802 219 A HN 0.632 nan 8.150 nan 0.000 0.467 220 H N -0.448 118.659 119.070 0.061 0.000 2.488 220 H HA 0.311 4.867 4.556 -0.000 0.000 0.347 220 H C 0.034 175.336 175.328 -0.043 0.000 1.174 220 H CA -0.095 55.932 56.048 -0.035 0.000 1.307 220 H CB 1.228 30.905 29.762 -0.141 0.000 1.517 220 H HN 0.239 nan 8.280 nan 0.000 0.554 221 S N 1.380 117.099 115.700 0.030 0.000 2.549 221 S HA 0.078 4.548 4.470 -0.000 0.000 0.279 221 S C -0.478 174.057 174.600 -0.110 0.000 1.321 221 S CA -0.366 57.836 58.200 0.002 0.000 1.054 221 S CB -0.010 63.189 63.200 -0.001 0.000 0.899 221 S HN 0.485 nan 8.310 nan 0.000 0.497 222 H N 2.748 121.893 119.070 0.125 0.000 2.747 222 H HA 0.376 4.932 4.556 -0.000 0.000 0.371 222 H C -0.676 174.727 175.328 0.124 0.000 1.161 222 H CA -0.615 55.579 56.048 0.243 0.000 1.167 222 H CB 1.466 31.425 29.762 0.329 0.000 1.732 222 H HN 0.728 nan 8.280 nan 0.000 0.544 223 H N 2.889 122.126 119.070 0.278 0.000 2.511 223 H HA 0.303 4.859 4.556 -0.000 0.000 0.328 223 H C -0.688 174.786 175.328 0.243 0.000 1.044 223 H CA -0.487 55.625 56.048 0.107 0.000 1.212 223 H CB 1.214 30.995 29.762 0.031 0.000 1.428 223 H HN 0.445 nan 8.280 nan 0.000 0.483 224 F N -0.604 119.410 119.950 0.107 0.000 2.741 224 F HA 0.439 4.966 4.527 0.000 0.000 0.311 224 F C -1.273 174.540 175.800 0.022 0.000 1.149 224 F CA -1.416 56.618 58.000 0.057 0.000 0.930 224 F CB 1.152 40.169 39.000 0.029 0.000 1.312 224 F HN 0.199 nan 8.300 nan 0.000 0.450 225 M N 1.880 121.599 119.600 0.198 0.000 2.217 225 M HA 0.602 5.082 4.480 -0.000 0.000 0.354 225 M C 0.213 176.604 176.300 0.153 0.000 1.225 225 M CA 0.203 55.553 55.300 0.082 0.000 1.137 225 M CB 0.939 33.583 32.600 0.073 0.000 1.576 225 M HN 0.963 nan 8.290 nan 0.000 0.461 226 G N 1.567 110.392 108.800 0.040 0.000 2.682 226 G HA2 0.624 4.584 3.960 -0.000 0.000 0.290 226 G HA3 0.624 4.584 3.960 -0.000 0.000 0.290 226 G C -1.768 173.142 174.900 0.016 0.000 1.425 226 G CA -0.592 44.557 45.100 0.082 0.000 0.807 226 G HN 0.497 nan 8.290 nan 0.000 0.482 227 V N 1.256 121.184 119.914 0.023 0.000 2.394 227 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 227 V C 1.087 177.162 176.094 -0.031 0.000 1.031 227 V CA -0.253 62.046 62.300 -0.001 0.000 0.881 227 V CB 1.121 32.955 31.823 0.018 0.000 0.982 227 V HN 1.109 nan 8.190 nan 0.000 0.451 228 T N 1.984 116.510 114.554 -0.045 0.000 2.766 228 T HA 0.203 4.553 4.350 -0.000 0.000 0.295 228 T C 1.097 175.747 174.700 -0.084 0.000 1.024 228 T CA -0.388 61.669 62.100 -0.071 0.000 1.018 228 T CB 0.570 69.394 68.868 -0.074 0.000 1.002 228 T HN 0.610 nan 8.240 nan 0.000 0.532 229 K N -0.239 120.094 120.400 -0.111 0.000 2.218 229 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 229 K C 1.470 178.083 176.600 0.023 0.000 1.046 229 K CA 1.312 57.533 56.287 -0.109 0.000 0.933 229 K CB -0.276 32.147 32.500 -0.129 0.000 0.728 229 K HN 0.592 nan 8.250 nan 0.000 0.454 230 H N -0.869 118.149 119.070 -0.086 0.000 2.526 230 H HA 0.126 4.682 4.556 -0.000 0.000 0.274 230 H C 1.008 176.301 175.328 -0.058 0.000 0.999 230 H CA 0.377 56.386 56.048 -0.065 0.000 1.157 230 H CB 0.451 30.186 29.762 -0.046 0.000 1.407 230 H HN 0.419 nan 8.280 nan 0.000 0.568 231 G N 0.579 109.402 108.800 0.037 0.000 2.137 231 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 231 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 231 G C 0.164 175.073 174.900 0.014 0.000 1.002 231 G CA 0.438 45.546 45.100 0.013 0.000 0.702 231 G HN 0.421 nan 8.290 nan 0.000 0.515 232 V N -2.685 117.237 119.914 0.014 0.000 2.815 232 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 232 V C 0.687 176.776 176.094 -0.009 0.000 1.064 232 V CA -0.963 61.338 62.300 0.001 0.000 0.952 232 V CB 1.610 33.436 31.823 0.005 0.000 1.020 232 V HN 1.700 nan 8.190 nan 0.000 0.439 233 A N 2.154 124.967 122.820 -0.012 0.000 2.488 233 A HA 0.770 5.090 4.320 -0.000 0.000 0.249 233 A C 0.435 178.006 177.584 -0.023 0.000 1.083 233 A CA 0.578 52.608 52.037 -0.012 0.000 0.768 233 A CB -0.329 18.666 19.000 -0.008 0.000 1.017 233 A HN 2.220 nan 8.150 nan 0.000 0.496 234 A N 2.326 125.124 122.820 -0.037 0.000 2.564 234 A HA 0.728 5.048 4.320 -0.000 0.000 0.288 234 A C -0.597 176.941 177.584 -0.076 0.000 1.164 234 A CA -0.696 51.310 52.037 -0.052 0.000 0.712 234 A CB 0.646 19.608 19.000 -0.064 0.000 1.303 234 A HN 0.747 nan 8.150 nan 0.000 0.418 235 I N 1.639 122.159 120.570 -0.083 0.000 2.396 235 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 235 I C 0.040 176.033 176.117 -0.208 0.000 1.056 235 I CA 0.274 61.504 61.300 -0.117 0.000 1.365 235 I CB 1.318 39.285 38.000 -0.055 0.000 1.407 235 I HN 0.529 nan 8.210 nan 0.000 0.509 236 T N 4.491 118.805 114.554 -0.400 0.000 2.837 236 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 236 T C 0.031 174.388 174.700 -0.571 0.000 0.984 236 T CA -0.440 61.346 62.100 -0.525 0.000 1.049 236 T CB 1.181 69.534 68.868 -0.859 0.000 0.947 236 T HN 0.489 nan 8.240 nan 0.000 0.472 237 T N 3.001 117.307 114.554 -0.414 0.000 2.792 237 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 237 T C 0.394 174.919 174.700 -0.292 0.000 0.990 237 T CA -0.837 60.988 62.100 -0.459 0.000 0.960 237 T CB 1.254 69.852 68.868 -0.449 0.000 0.939 237 T HN 0.766 nan 8.240 nan 0.000 0.439 238 T N -0.194 114.245 114.554 -0.192 0.000 2.952 238 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 238 T C 1.036 175.710 174.700 -0.044 0.000 1.024 238 T CA -0.968 61.104 62.100 -0.046 0.000 1.029 238 T CB 1.947 70.891 68.868 0.127 0.000 1.094 238 T HN 0.506 nan 8.240 nan 0.000 0.515 239 K N 0.307 120.691 120.400 -0.026 0.000 2.305 239 K HA 0.334 4.654 4.320 -0.000 0.000 0.199 239 K C 0.811 177.406 176.600 -0.007 0.000 1.047 239 K CA 0.675 56.945 56.287 -0.029 0.000 0.976 239 K CB -0.605 31.872 32.500 -0.039 0.000 0.765 239 K HN 1.188 nan 8.250 nan 0.000 0.474 240 G N 1.114 109.933 108.800 0.033 0.000 2.907 240 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 240 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 240 G C -1.529 173.363 174.900 -0.014 0.000 1.115 240 G CA -0.582 44.541 45.100 0.039 0.000 0.760 240 G HN 0.290 nan 8.290 nan 0.000 0.620 241 N N 0.849 119.550 118.700 0.002 0.000 2.524 241 N HA 0.364 5.104 4.740 -0.000 0.000 0.261 241 N C 0.743 176.228 175.510 -0.042 0.000 0.998 241 N CA -0.594 52.433 53.050 -0.040 0.000 0.915 241 N CB 1.506 39.990 38.487 -0.006 0.000 1.187 241 N HN 0.634 nan 8.380 nan 0.000 0.507 242 E N 0.998 121.094 120.200 -0.172 0.000 2.479 242 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 242 E C -0.239 176.344 176.600 -0.028 0.000 1.049 242 E CA 0.253 56.578 56.400 -0.125 0.000 0.870 242 E CB 0.176 29.773 29.700 -0.171 0.000 0.944 242 E HN 0.657 nan 8.360 nan 0.000 0.492 243 H N -0.761 118.385 119.070 0.128 0.000 2.577 243 H HA 0.212 4.768 4.556 -0.000 0.000 0.306 243 H C -0.393 175.118 175.328 0.306 0.000 1.109 243 H CA -0.946 55.221 56.048 0.198 0.000 1.063 243 H CB 0.003 29.869 29.762 0.174 0.000 1.535 243 H HN 0.050 nan 8.280 nan 0.000 0.532 244 C N 1.861 121.381 119.300 0.366 0.000 2.365 244 C HA 0.463 4.923 4.460 -0.000 0.000 0.351 244 C C -0.017 175.238 174.990 0.442 0.000 1.240 244 C CA -0.708 58.517 59.018 0.346 0.000 2.062 244 C CB -1.050 26.910 27.740 0.366 0.000 2.387 244 C HN 0.553 nan 8.230 nan 0.000 0.537 245 F N 0.129 120.244 119.950 0.275 0.000 2.664 245 F HA 0.790 5.316 4.527 -0.000 0.000 0.317 245 F C -0.902 175.050 175.800 0.253 0.000 1.108 245 F CA -1.439 56.697 58.000 0.227 0.000 0.957 245 F CB 0.329 39.439 39.000 0.184 0.000 1.365 245 F HN 0.209 nan 8.300 nan 0.000 0.475 246 V N 2.751 122.877 119.914 0.353 0.000 2.498 246 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 246 V C 0.052 176.312 176.094 0.277 0.000 1.048 246 V CA -0.442 62.000 62.300 0.238 0.000 0.967 246 V CB 1.195 33.135 31.823 0.194 0.000 0.988 246 V HN 0.597 nan 8.190 nan 0.000 0.473 247 I N 5.870 126.553 120.570 0.188 0.000 2.339 247 I HA 0.353 4.522 4.170 -0.000 0.000 0.290 247 I C -0.292 175.927 176.117 0.170 0.000 0.994 247 I CA -0.347 61.077 61.300 0.207 0.000 1.191 247 I CB 1.370 39.477 38.000 0.179 0.000 1.343 247 I HN 0.351 nan 8.210 nan 0.000 0.458 248 L N 7.517 128.849 121.223 0.180 0.000 2.278 248 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 248 L C 0.439 177.417 176.870 0.180 0.000 1.072 248 L CA -0.346 54.592 54.840 0.164 0.000 0.819 248 L CB 0.343 42.503 42.059 0.168 0.000 1.176 248 L HN 0.689 nan 8.230 nan 0.000 0.435 249 R N 1.652 122.247 120.500 0.159 0.000 2.592 249 R HA 0.446 4.786 4.340 -0.000 0.000 0.439 249 R C 0.365 176.768 176.300 0.172 0.000 0.995 249 R CA -0.146 56.062 56.100 0.180 0.000 1.141 249 R CB -0.096 30.295 30.300 0.151 0.000 1.495 249 R HN 0.610 nan 8.270 nan 0.000 0.579 250 G N -0.306 108.586 108.800 0.153 0.000 2.575 250 G HA2 0.186 4.146 3.960 -0.000 0.000 0.267 250 G HA3 0.186 4.146 3.960 -0.000 0.000 0.267 250 G C 0.298 175.255 174.900 0.094 0.000 1.264 250 G CA 0.151 45.326 45.100 0.124 0.000 0.935 250 G HN 1.302 nan 8.290 nan 0.000 0.568 251 G N -2.648 106.201 108.800 0.082 0.000 2.350 251 G HA2 0.473 4.433 3.960 -0.000 0.000 0.282 251 G HA3 0.473 4.433 3.960 -0.000 0.000 0.282 251 G C 0.407 175.336 174.900 0.049 0.000 1.314 251 G CA 0.482 45.620 45.100 0.063 0.000 0.915 251 G HN 1.040 nan 8.290 nan 0.000 0.499 252 K N -0.084 120.340 120.400 0.039 0.000 2.147 252 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 252 K C 2.128 178.742 176.600 0.023 0.000 1.049 252 K CA 1.303 57.608 56.287 0.030 0.000 0.936 252 K CB 0.006 32.521 32.500 0.025 0.000 0.722 252 K HN 0.314 nan 8.250 nan 0.000 0.446 253 K N 0.807 121.220 120.400 0.021 0.000 2.555 253 K HA -0.049 4.271 4.320 -0.000 0.000 0.193 253 K C 0.283 176.889 176.600 0.009 0.000 1.032 253 K CA 0.737 57.032 56.287 0.013 0.000 1.004 253 K CB 0.086 32.593 32.500 0.011 0.000 0.804 253 K HN 0.326 nan 8.250 nan 0.000 0.496 254 G N -0.037 108.773 108.800 0.017 0.000 2.353 254 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.615 254 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.615 254 G C -0.450 174.460 174.900 0.017 0.000 1.280 254 G CA -0.426 44.680 45.100 0.010 0.000 1.000 254 G HN 0.175 nan 8.290 nan 0.000 0.516 255 T N -1.669 112.884 114.554 -0.001 0.000 2.828 255 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 255 T C 0.658 175.316 174.700 -0.070 0.000 1.019 255 T CA 0.437 62.548 62.100 0.019 0.000 1.031 255 T CB 1.401 70.291 68.868 0.035 0.000 1.001 255 T HN 1.789 nan 8.240 nan 0.000 0.531 256 N N -0.479 118.220 118.700 -0.001 0.000 2.598 256 N HA 0.091 4.831 4.740 -0.000 0.000 0.295 256 N C -0.243 175.287 175.510 0.033 0.000 1.729 256 N CA -0.841 52.192 53.050 -0.028 0.000 0.877 256 N CB -0.641 37.866 38.487 0.034 0.000 1.405 256 N HN 0.856 nan 8.380 nan 0.000 0.491 257 Y N -1.686 118.644 120.300 0.050 0.000 2.458 257 Y HA 0.388 4.938 4.550 -0.000 0.000 0.256 257 Y C -0.017 175.901 175.900 0.030 0.000 1.159 257 Y CA -1.138 56.995 58.100 0.055 0.000 1.261 257 Y CB -0.152 38.335 38.460 0.045 0.000 1.119 257 Y HN -0.005 nan 8.280 nan 0.000 0.524 258 D N 1.012 121.258 120.400 -0.257 0.000 2.387 258 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 258 D C 1.400 177.678 176.300 -0.038 0.000 1.141 258 D CA 0.035 53.950 54.000 -0.142 0.000 0.987 258 D CB 1.360 41.989 40.800 -0.284 0.000 1.116 258 D HN 0.148 nan 8.370 nan 0.000 0.491 259 A N 0.541 123.353 122.820 -0.013 0.000 1.933 259 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 259 A C 1.961 179.540 177.584 -0.008 0.000 1.175 259 A CA 2.294 54.333 52.037 0.004 0.000 0.628 259 A CB -0.739 18.265 19.000 0.008 0.000 0.814 259 A HN 0.625 nan 8.150 nan 0.000 0.444 260 K N 0.405 120.788 120.400 -0.028 0.000 2.057 260 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 260 K C 2.031 178.618 176.600 -0.023 0.000 1.050 260 K CA 2.106 58.378 56.287 -0.025 0.000 0.935 260 K CB -0.556 31.923 32.500 -0.036 0.000 0.715 260 K HN 0.314 nan 8.250 nan 0.000 0.439 261 S N -0.089 115.587 115.700 -0.040 0.000 2.382 261 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 261 S C 1.911 176.518 174.600 0.010 0.000 1.027 261 S CA 1.280 59.465 58.200 -0.024 0.000 0.991 261 S CB -0.294 62.875 63.200 -0.053 0.000 0.823 261 S HN 0.147 nan 8.310 nan 0.000 0.469 262 V N 1.917 121.843 119.914 0.020 0.000 2.427 262 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 262 V C 2.625 178.739 176.094 0.033 0.000 1.051 262 V CA 1.565 63.890 62.300 0.042 0.000 1.048 262 V CB -1.149 30.706 31.823 0.053 0.000 0.666 262 V HN 0.533 nan 8.190 nan 0.000 0.456 263 A N -0.459 122.373 122.820 0.021 0.000 1.902 263 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 263 A C 2.193 179.788 177.584 0.019 0.000 1.181 263 A CA 1.864 53.912 52.037 0.018 0.000 0.623 263 A CB -0.404 18.603 19.000 0.011 0.000 0.818 263 A HN 0.618 nan 8.150 nan 0.000 0.443 264 E N -0.340 119.869 120.200 0.015 0.000 2.072 264 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 264 E C 2.400 179.015 176.600 0.025 0.000 0.982 264 E CA 0.761 57.170 56.400 0.016 0.000 0.803 264 E CB -0.296 29.410 29.700 0.010 0.000 0.755 264 E HN 0.606 nan 8.360 nan 0.000 0.453 265 A N 2.315 125.155 122.820 0.033 0.000 1.873 265 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 265 A C 2.028 179.640 177.584 0.047 0.000 1.193 265 A CA 1.774 53.839 52.037 0.046 0.000 0.629 265 A CB -0.432 18.605 19.000 0.062 0.000 0.826 265 A HN 0.071 nan 8.150 nan 0.000 0.447 266 K N -0.476 119.951 120.400 0.044 0.000 2.063 266 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 266 K C 2.246 178.867 176.600 0.034 0.000 1.048 266 K CA 1.118 57.430 56.287 0.042 0.000 0.928 266 K CB -0.418 32.104 32.500 0.037 0.000 0.713 266 K HN 0.458 nan 8.250 nan 0.000 0.442 267 A N 1.386 124.223 122.820 0.028 0.000 2.032 267 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 267 A C 1.823 179.421 177.584 0.024 0.000 1.165 267 A CA 1.487 53.538 52.037 0.023 0.000 0.645 267 A CB -0.315 18.696 19.000 0.018 0.000 0.807 267 A HN 0.372 nan 8.150 nan 0.000 0.453 268 Q N -1.051 118.766 119.800 0.028 0.000 2.319 268 Q HA 0.313 4.653 4.340 -0.000 0.000 0.202 268 Q C -0.390 175.629 176.000 0.032 0.000 0.896 268 Q CA -0.303 55.516 55.803 0.027 0.000 0.942 268 Q CB 0.230 28.985 28.738 0.027 0.000 1.083 268 Q HN 0.577 nan 8.270 nan 0.000 0.510 269 L N 3.188 124.434 121.223 0.039 0.000 2.331 269 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 269 L C -1.886 175.008 176.870 0.039 0.000 1.106 269 L CA -1.821 53.047 54.840 0.046 0.000 0.824 269 L CB 0.139 42.232 42.059 0.056 0.000 1.142 269 L HN -0.016 nan 8.230 nan 0.000 0.443 270 P HA 0.147 nan 4.420 nan 0.000 0.274 270 P C -0.564 176.757 177.300 0.036 0.000 1.246 270 P CA -0.566 62.554 63.100 0.034 0.000 0.795 270 P CB 0.630 32.350 31.700 0.034 0.000 1.006 271 A N 0.468 123.306 122.820 0.029 0.000 2.555 271 A HA 0.379 4.698 4.320 -0.000 0.000 0.233 271 A C 1.481 179.084 177.584 0.031 0.000 1.060 271 A CA 0.888 52.942 52.037 0.028 0.000 0.759 271 A CB -1.444 17.569 19.000 0.022 0.000 0.995 271 A HN 0.966 nan 8.150 nan 0.000 0.506 272 G N 1.011 109.832 108.800 0.034 0.000 2.199 272 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 272 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 272 G C 0.596 175.530 174.900 0.057 0.000 0.982 272 G CA 0.449 45.572 45.100 0.039 0.000 0.632 272 G HN 1.267 nan 8.290 nan 0.000 0.529 273 S N 1.296 117.033 115.700 0.062 0.000 2.568 273 S HA 0.358 4.828 4.470 -0.000 0.000 0.282 273 S C 0.720 175.378 174.600 0.097 0.000 1.338 273 S CA -0.249 58.003 58.200 0.086 0.000 1.045 273 S CB 0.577 63.827 63.200 0.083 0.000 0.873 273 S HN 0.486 nan 8.310 nan 0.000 0.516 274 N N 0.863 119.644 118.700 0.135 0.000 2.408 274 N HA 0.311 5.051 4.740 -0.000 0.000 0.260 274 N C 0.625 176.202 175.510 0.112 0.000 1.242 274 N CA -0.178 52.952 53.050 0.133 0.000 0.959 274 N CB 0.349 38.962 38.487 0.209 0.000 1.201 274 N HN 0.688 nan 8.380 nan 0.000 0.511 275 G N -0.083 108.744 108.800 0.045 0.000 2.614 275 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 275 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 275 G C 0.099 175.042 174.900 0.072 0.000 1.240 275 G CA -0.350 44.765 45.100 0.025 0.000 0.842 275 G HN 0.393 nan 8.290 nan 0.000 0.584 276 L N 0.791 122.069 121.223 0.092 0.000 2.350 276 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 276 L C 0.594 177.549 176.870 0.142 0.000 1.099 276 L CA -0.362 54.573 54.840 0.158 0.000 0.808 276 L CB 1.461 43.598 42.059 0.130 0.000 1.149 276 L HN 0.493 nan 8.230 nan 0.000 0.442 277 M N 3.792 123.545 119.600 0.254 0.000 2.404 277 M HA 0.535 5.015 4.480 -0.000 0.000 0.338 277 M C -1.200 175.216 176.300 0.192 0.000 1.150 277 M CA -0.374 55.049 55.300 0.205 0.000 1.016 277 M CB 1.608 34.422 32.600 0.357 0.000 1.672 277 M HN 0.440 nan 8.290 nan 0.000 0.448 278 I N 3.507 124.169 120.570 0.153 0.000 2.362 278 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 278 I C -0.753 175.468 176.117 0.173 0.000 0.994 278 I CA -0.744 60.679 61.300 0.205 0.000 1.158 278 I CB 1.494 39.662 38.000 0.280 0.000 1.315 278 I HN 0.612 nan 8.210 nan 0.000 0.451 279 D N 5.706 126.225 120.400 0.199 0.000 2.317 279 D HA 0.063 4.703 4.640 -0.000 0.000 0.252 279 D C 0.543 177.020 176.300 0.294 0.000 1.174 279 D CA 0.087 54.196 54.000 0.180 0.000 0.866 279 D CB 0.763 41.697 40.800 0.223 0.000 1.127 279 D HN 0.274 nan 8.370 nan 0.000 0.467 280 Y N 1.761 122.077 120.300 0.027 0.000 2.439 280 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 280 Y C 1.812 177.684 175.900 -0.046 0.000 1.130 280 Y CA 0.126 58.193 58.100 -0.055 0.000 1.254 280 Y CB -0.577 37.835 38.460 -0.080 0.000 1.000 280 Y HN 0.268 nan 8.280 nan 0.000 0.554 281 S N -2.206 113.585 115.700 0.153 0.000 2.521 281 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 281 S C -0.124 174.493 174.600 0.028 0.000 1.140 281 S CA 0.249 58.439 58.200 -0.016 0.000 1.028 281 S CB 0.219 63.275 63.200 -0.241 0.000 1.203 281 S HN 0.529 nan 8.310 nan 0.000 0.491 282 H N -0.821 118.299 119.070 0.083 0.000 1.452 282 H HA -0.229 4.327 4.556 -0.000 0.000 0.090 282 H C 1.432 176.812 175.328 0.087 0.000 0.910 282 H CA 1.342 57.437 56.048 0.079 0.000 1.901 282 H CB -1.575 28.234 29.762 0.078 0.000 2.257 282 H HN 0.684 nan 8.280 nan 0.000 0.961 283 G N -0.348 108.599 108.800 0.245 0.000 2.443 283 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 283 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 283 G C 1.216 176.217 174.900 0.169 0.000 1.131 283 G CA 1.064 46.264 45.100 0.166 0.000 0.775 283 G HN 0.522 nan 8.290 nan 0.000 0.547 284 N N 0.572 119.394 118.700 0.203 0.000 2.520 284 N HA -0.009 4.731 4.740 -0.000 0.000 0.185 284 N C 1.810 177.409 175.510 0.149 0.000 1.068 284 N CA 0.552 53.748 53.050 0.244 0.000 0.911 284 N CB 0.175 38.844 38.487 0.302 0.000 0.961 284 N HN 0.160 nan 8.380 nan 0.000 0.446 285 S N 0.147 115.900 115.700 0.088 0.000 2.540 285 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 285 S C 0.100 174.724 174.600 0.039 0.000 0.977 285 S CA -0.383 57.834 58.200 0.028 0.000 0.918 285 S CB 0.116 63.321 63.200 0.008 0.000 0.806 285 S HN 0.220 nan 8.310 nan 0.000 0.496 286 N N 1.829 120.572 118.700 0.071 0.000 2.740 286 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 286 N C -0.471 175.066 175.510 0.044 0.000 1.062 286 N CA 0.897 53.984 53.050 0.061 0.000 0.704 286 N CB -1.058 37.462 38.487 0.054 0.000 0.968 286 N HN 0.428 nan 8.380 nan 0.000 0.547 287 K N -1.864 118.568 120.400 0.052 0.000 3.230 287 K HA -0.201 4.119 4.320 -0.000 0.000 0.285 287 K C -0.730 175.899 176.600 0.049 0.000 1.196 287 K CA 1.282 57.601 56.287 0.053 0.000 0.838 287 K CB -0.988 31.541 32.500 0.049 0.000 1.262 287 K HN 0.506 nan 8.250 nan 0.000 0.492 288 D N -0.427 119.991 120.400 0.031 0.000 2.375 288 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 288 D C 0.635 176.904 176.300 -0.052 0.000 1.361 288 D CA -0.834 53.156 54.000 -0.016 0.000 0.995 288 D CB 0.235 40.985 40.800 -0.083 0.000 1.312 288 D HN -0.010 nan 8.370 nan 0.000 0.576 289 F N 3.054 122.984 119.950 -0.034 0.000 2.250 289 F HA -0.042 4.485 4.527 -0.000 0.000 0.301 289 F C 1.563 177.339 175.800 -0.039 0.000 1.077 289 F CA 0.792 58.766 58.000 -0.043 0.000 1.348 289 F CB -0.287 38.688 39.000 -0.042 0.000 1.040 289 F HN 0.159 nan 8.300 nan 0.000 0.509 290 R N 0.649 120.563 120.500 -0.976 0.000 2.285 290 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 290 R C 1.274 177.385 176.300 -0.315 0.000 1.068 290 R CA 0.760 56.450 56.100 -0.683 0.000 1.004 290 R CB -0.619 29.261 30.300 -0.700 0.000 0.873 290 R HN 0.369 nan 8.270 nan 0.000 0.467 291 N N 1.004 119.563 118.700 -0.234 0.000 2.457 291 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 291 N C 1.412 176.812 175.510 -0.184 0.000 1.050 291 N CA 0.774 53.722 53.050 -0.169 0.000 0.906 291 N CB 0.116 38.532 38.487 -0.119 0.000 0.968 291 N HN 0.378 nan 8.380 nan 0.000 0.445 292 Q N 0.265 119.992 119.800 -0.122 0.000 2.096 292 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 292 Q C -0.731 175.154 176.000 -0.191 0.000 0.982 292 Q CA 1.357 57.101 55.803 -0.098 0.000 0.850 292 Q CB -0.896 27.882 28.738 0.067 0.000 0.901 292 Q HN 0.372 nan 8.270 nan 0.000 0.422 293 P HA -0.141 nan 4.420 nan 0.000 0.220 293 P C 0.618 177.785 177.300 -0.223 0.000 1.148 293 P CA 1.228 64.237 63.100 -0.152 0.000 0.803 293 P CB 0.020 31.662 31.700 -0.097 0.000 0.782 294 K N -0.585 119.675 120.400 -0.232 0.000 2.062 294 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 294 K C 1.946 178.325 176.600 -0.368 0.000 1.051 294 K CA 1.108 57.256 56.287 -0.231 0.000 0.941 294 K CB -0.918 31.483 32.500 -0.165 0.000 0.719 294 K HN 0.021 nan 8.250 nan 0.000 0.440 295 V N 2.323 121.878 119.914 -0.598 0.000 2.287 295 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 295 V C 2.144 177.692 176.094 -0.911 0.000 1.053 295 V CA 2.120 63.815 62.300 -1.008 0.000 1.027 295 V CB -0.773 30.355 31.823 -1.159 0.000 0.646 295 V HN 0.391 nan 8.190 nan 0.000 0.447 296 N N 0.616 118.716 118.700 -1.000 0.000 2.061 296 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 296 N C 1.490 176.827 175.510 -0.289 0.000 1.030 296 N CA 2.039 54.673 53.050 -0.693 0.000 0.856 296 N CB -0.313 37.997 38.487 -0.295 0.000 1.023 296 N HN 0.490 nan 8.380 nan 0.000 0.424 297 D N -0.610 119.654 120.400 -0.227 0.000 2.117 297 D HA -0.103 4.536 4.640 -0.000 0.000 0.197 297 D C 2.014 178.264 176.300 -0.084 0.000 0.987 297 D CA 0.840 54.769 54.000 -0.119 0.000 0.829 297 D CB -0.400 40.342 40.800 -0.097 0.000 0.961 297 D HN 0.149 nan 8.370 nan 0.000 0.460 298 V N 0.655 120.509 119.914 -0.099 0.000 2.427 298 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 298 V C 2.616 178.730 176.094 0.033 0.000 1.051 298 V CA 0.882 63.190 62.300 0.013 0.000 1.048 298 V CB -0.256 31.667 31.823 0.166 0.000 0.666 298 V HN 0.050 nan 8.190 nan 0.000 0.456 299 V N -1.278 118.623 119.914 -0.021 0.000 2.379 299 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 299 V C 2.523 178.645 176.094 0.047 0.000 1.044 299 V CA 2.024 64.353 62.300 0.048 0.000 1.036 299 V CB -0.592 31.280 31.823 0.081 0.000 0.664 299 V HN 0.628 nan 8.190 nan 0.000 0.453 300 C N -0.105 119.205 119.300 0.017 0.000 2.413 300 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 300 C C 2.767 177.767 174.990 0.015 0.000 1.265 300 C CA 1.633 60.663 59.018 0.020 0.000 1.752 300 C CB -0.889 26.851 27.740 0.000 0.000 1.998 300 C HN 0.704 nan 8.230 nan 0.000 0.489 301 E N 0.155 120.361 120.200 0.011 0.000 2.106 301 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 301 E C 2.156 178.768 176.600 0.020 0.000 0.984 301 E CA 1.122 57.529 56.400 0.012 0.000 0.806 301 E CB -0.097 29.610 29.700 0.011 0.000 0.750 301 E HN 0.684 nan 8.360 nan 0.000 0.458 302 Q N 0.308 120.127 119.800 0.032 0.000 2.016 302 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 302 Q C 2.401 178.419 176.000 0.030 0.000 0.978 302 Q CA 1.596 57.420 55.803 0.035 0.000 0.833 302 Q CB -0.111 28.657 28.738 0.050 0.000 0.895 302 Q HN 0.374 nan 8.270 nan 0.000 0.427 303 I N 0.889 121.480 120.570 0.035 0.000 2.118 303 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 303 I C 2.436 178.564 176.117 0.018 0.000 1.070 303 I CA 1.241 62.558 61.300 0.028 0.000 1.327 303 I CB -0.482 37.537 38.000 0.032 0.000 1.034 303 I HN 0.197 nan 8.210 nan 0.000 0.405 304 A N 0.476 123.305 122.820 0.015 0.000 2.019 304 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 304 A C 1.765 179.354 177.584 0.008 0.000 1.164 304 A CA 1.926 53.968 52.037 0.009 0.000 0.644 304 A CB -0.955 18.049 19.000 0.006 0.000 0.805 304 A HN 0.561 nan 8.150 nan 0.000 0.449 305 N N -1.126 117.581 118.700 0.011 0.000 2.370 305 N HA 0.340 5.080 4.740 -0.000 0.000 0.198 305 N C 0.757 176.273 175.510 0.010 0.000 1.156 305 N CA 0.513 53.569 53.050 0.010 0.000 0.839 305 N CB 0.326 38.819 38.487 0.010 0.000 0.989 305 N HN 0.577 nan 8.380 nan 0.000 0.468 306 G N 1.036 109.843 108.800 0.011 0.000 2.148 306 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.203 306 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.203 306 G C -0.158 174.750 174.900 0.014 0.000 0.993 306 G CA -0.508 44.598 45.100 0.011 0.000 0.661 306 G HN 0.335 nan 8.290 nan 0.000 0.518 307 E N 1.096 121.307 120.200 0.019 0.000 2.220 307 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 307 E C 1.265 177.877 176.600 0.021 0.000 1.099 307 E CA -0.129 56.285 56.400 0.023 0.000 0.907 307 E CB 0.107 29.826 29.700 0.032 0.000 1.022 307 E HN 0.244 nan 8.360 nan 0.000 0.428 308 N N 3.545 122.256 118.700 0.018 0.000 2.356 308 N HA 0.028 4.767 4.740 -0.000 0.000 0.178 308 N C 0.828 176.347 175.510 0.015 0.000 1.075 308 N CA 0.782 53.840 53.050 0.013 0.000 0.889 308 N CB 0.355 38.848 38.487 0.010 0.000 0.999 308 N HN 0.509 nan 8.380 nan 0.000 0.464 309 A N 0.740 123.575 122.820 0.025 0.000 2.119 309 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 309 A C 1.022 178.627 177.584 0.036 0.000 1.153 309 A CA 0.247 52.303 52.037 0.032 0.000 0.692 309 A CB -0.240 18.785 19.000 0.042 0.000 0.799 309 A HN 0.135 nan 8.150 nan 0.000 0.458 310 I N 1.275 121.867 120.570 0.036 0.000 2.322 310 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 310 I C 1.218 177.340 176.117 0.009 0.000 1.060 310 I CA 0.344 61.669 61.300 0.041 0.000 1.309 310 I CB 1.251 39.289 38.000 0.063 0.000 1.415 310 I HN 0.286 nan 8.210 nan 0.000 0.492 311 T N 0.675 115.217 114.554 -0.020 0.000 3.058 311 T HA 0.369 4.719 4.350 -0.000 0.000 0.278 311 T C 0.423 175.056 174.700 -0.112 0.000 0.974 311 T CA -0.217 61.842 62.100 -0.070 0.000 0.893 311 T CB 0.557 69.361 68.868 -0.107 0.000 1.138 311 T HN 0.623 nan 8.240 nan 0.000 0.529 312 G N 1.047 109.796 108.800 -0.085 0.000 2.706 312 G HA2 0.624 4.584 3.960 -0.000 0.000 0.297 312 G HA3 0.624 4.584 3.960 -0.000 0.000 0.297 312 G C -1.327 173.534 174.900 -0.065 0.000 1.403 312 G CA -0.371 44.662 45.100 -0.111 0.000 0.954 312 G HN 0.888 nan 8.290 nan 0.000 0.500 313 V N -1.026 118.803 119.914 -0.141 0.000 3.078 313 V HA 0.920 5.039 4.120 -0.000 0.000 0.311 313 V C -0.469 175.447 176.094 -0.296 0.000 1.138 313 V CA -1.220 60.927 62.300 -0.256 0.000 1.007 313 V CB 1.977 33.499 31.823 -0.501 0.000 1.045 313 V HN 1.018 nan 8.190 nan 0.000 0.432 314 M N 3.357 122.755 119.600 -0.337 0.000 2.464 314 M HA 0.786 5.266 4.480 -0.000 0.000 0.308 314 M C -2.079 174.047 176.300 -0.291 0.000 1.127 314 M CA -0.603 54.565 55.300 -0.221 0.000 0.913 314 M CB 2.037 34.612 32.600 -0.042 0.000 1.689 314 M HN 0.805 nan 8.290 nan 0.000 0.445 315 I N 3.170 123.623 120.570 -0.195 0.000 2.571 315 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 315 I C -0.934 175.144 176.117 -0.066 0.000 1.115 315 I CA -0.609 60.612 61.300 -0.132 0.000 1.045 315 I CB 2.449 40.363 38.000 -0.142 0.000 1.238 315 I HN 0.683 nan 8.210 nan 0.000 0.424 316 E N 4.377 124.546 120.200 -0.051 0.000 2.089 316 E HA 0.375 4.725 4.350 -0.000 0.000 0.284 316 E C -0.728 175.850 176.600 -0.036 0.000 1.023 316 E CA -0.185 56.167 56.400 -0.081 0.000 0.819 316 E CB 1.701 31.320 29.700 -0.135 0.000 1.076 316 E HN 0.429 nan 8.360 nan 0.000 0.396 317 S N 3.755 119.430 115.700 -0.041 0.000 2.541 317 S HA 0.482 4.952 4.470 -0.000 0.000 0.280 317 S C -1.024 173.521 174.600 -0.090 0.000 1.112 317 S CA -0.752 57.472 58.200 0.040 0.000 0.925 317 S CB 1.339 64.653 63.200 0.190 0.000 1.067 317 S HN 0.471 nan 8.310 nan 0.000 0.479 318 N N 2.141 120.845 118.700 0.006 0.000 3.157 318 N HA 0.505 5.245 4.740 -0.000 0.000 0.291 318 N C 1.166 176.818 175.510 0.236 0.000 1.515 318 N CA -0.676 52.310 53.050 -0.107 0.000 0.807 318 N CB 1.162 39.559 38.487 -0.150 0.000 1.672 318 N HN 0.622 nan 8.380 nan 0.000 0.592 319 I N 0.340 121.019 120.570 0.181 0.000 2.127 319 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 319 I C 0.338 176.574 176.117 0.199 0.000 1.075 319 I CA 1.123 62.568 61.300 0.242 0.000 1.334 319 I CB -0.220 37.821 38.000 0.067 0.000 1.040 319 I HN 0.315 nan 8.210 nan 0.000 0.405 320 N N 1.089 119.839 118.700 0.083 0.000 2.404 320 N HA 0.226 4.966 4.740 -0.000 0.000 0.297 320 N C -0.605 174.899 175.510 -0.011 0.000 1.163 320 N CA -0.442 52.645 53.050 0.061 0.000 0.864 320 N CB 1.475 39.988 38.487 0.044 0.000 1.247 320 N HN 0.237 nan 8.380 nan 0.000 0.510 321 E N -0.417 119.766 120.200 -0.027 0.000 2.312 321 E HA 0.603 4.953 4.350 -0.000 0.000 0.259 321 E C 0.541 176.930 176.600 -0.352 0.000 1.122 321 E CA -0.723 55.585 56.400 -0.154 0.000 0.922 321 E CB 0.670 30.385 29.700 0.025 0.000 1.109 321 E HN 0.634 nan 8.360 nan 0.000 0.442 322 G N 1.008 109.281 108.800 -0.879 0.000 2.568 322 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.222 322 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.222 322 G C -0.857 173.756 174.900 -0.479 0.000 1.321 322 G CA -0.115 44.472 45.100 -0.855 0.000 0.893 322 G HN 1.237 nan 8.290 nan 0.000 0.569 323 N N -0.635 117.901 118.700 -0.274 0.000 3.039 323 N HA 0.636 5.376 4.740 -0.000 0.000 0.257 323 N C -0.833 174.609 175.510 -0.114 0.000 1.497 323 N CA 0.058 53.005 53.050 -0.171 0.000 0.861 323 N CB 1.092 39.498 38.487 -0.134 0.000 1.479 323 N HN 1.573 nan 8.380 nan 0.000 0.547 324 Q N -1.153 118.584 119.800 -0.106 0.000 2.435 324 Q HA 0.664 5.004 4.340 -0.000 0.000 0.282 324 Q C -0.926 175.011 176.000 -0.104 0.000 1.020 324 Q CA -1.256 54.492 55.803 -0.092 0.000 0.820 324 Q CB 1.731 30.411 28.738 -0.096 0.000 1.436 324 Q HN 0.743 nan 8.270 nan 0.000 0.395 325 G N 0.907 109.657 108.800 -0.083 0.000 2.522 325 G HA2 0.567 4.527 3.960 -0.000 0.000 0.304 325 G HA3 0.567 4.527 3.960 -0.000 0.000 0.304 325 G C -0.393 174.439 174.900 -0.114 0.000 1.210 325 G CA -0.819 44.229 45.100 -0.086 0.000 0.960 325 G HN 0.491 nan 8.290 nan 0.000 0.497 336 Y N 1.622 121.927 120.300 0.009 0.000 2.712 336 Y HA 0.173 4.723 4.550 -0.000 0.000 0.333 336 Y C 1.332 177.237 175.900 0.010 0.000 1.225 336 Y CA 2.253 60.357 58.100 0.006 0.000 1.499 336 Y CB 0.681 39.137 38.460 -0.006 0.000 1.288 336 Y HN 0.914 nan 8.280 nan 0.000 0.575 337 G N 3.560 111.945 108.800 -0.692 0.000 2.179 337 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 337 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 337 G C -0.735 174.046 174.900 -0.199 0.000 1.010 337 G CA 0.297 45.063 45.100 -0.557 0.000 0.736 337 G HN 0.743 nan 8.290 nan 0.000 0.513 338 V N 0.365 120.216 119.914 -0.104 0.000 2.495 338 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 338 V C 0.987 177.065 176.094 -0.027 0.000 1.031 338 V CA -0.116 62.143 62.300 -0.068 0.000 0.871 338 V CB 1.772 33.562 31.823 -0.057 0.000 0.988 338 V HN 0.545 nan 8.190 nan 0.000 0.432 339 S N 3.791 119.448 115.700 -0.071 0.000 2.558 339 S HA 0.109 4.579 4.470 -0.000 0.000 0.293 339 S C 0.950 175.473 174.600 -0.129 0.000 1.292 339 S CA -0.057 58.108 58.200 -0.059 0.000 1.063 339 S CB 0.053 63.197 63.200 -0.093 0.000 0.831 339 S HN 0.695 nan 8.310 nan 0.000 0.499 340 I N 2.409 122.848 120.570 -0.217 0.000 3.928 340 I HA 0.233 4.403 4.170 -0.000 0.000 0.335 340 I C 0.833 176.887 176.117 -0.106 0.000 1.325 340 I CA -0.227 60.900 61.300 -0.289 0.000 1.107 340 I CB -0.344 37.281 38.000 -0.625 0.000 1.014 340 I HN 0.637 nan 8.210 nan 0.000 0.400 341 T N -2.364 112.188 114.554 -0.003 0.000 1.701 341 T HA 0.319 4.669 4.350 -0.000 0.000 0.180 341 T C 0.138 174.850 174.700 0.020 0.000 0.686 341 T CA -0.312 61.829 62.100 0.068 0.000 1.314 341 T CB -0.212 68.756 68.868 0.167 0.000 3.356 341 T HN 0.002 nan 8.240 nan 0.000 0.410 342 D N 1.755 122.171 120.400 0.027 0.000 2.339 342 D HA 0.574 5.214 4.640 -0.000 0.000 0.245 342 D C 0.010 176.268 176.300 -0.071 0.000 1.115 342 D CA -0.161 53.834 54.000 -0.008 0.000 0.917 342 D CB 0.966 41.755 40.800 -0.019 0.000 1.192 342 D HN 0.788 nan 8.370 nan 0.000 0.428 343 A N 1.005 123.776 122.820 -0.083 0.000 2.440 343 A HA 0.347 4.667 4.320 -0.000 0.000 0.251 343 A C -0.058 177.394 177.584 -0.220 0.000 1.089 343 A CA -0.265 51.641 52.037 -0.220 0.000 0.779 343 A CB 0.102 18.982 19.000 -0.200 0.000 1.022 343 A HN 0.617 nan 8.150 nan 0.000 0.492 344 C N 1.876 120.964 119.300 -0.352 0.000 2.562 344 C HA 0.637 5.097 4.460 -0.000 0.000 0.332 344 C C 0.620 175.527 174.990 -0.138 0.000 1.201 344 C CA -0.658 58.250 59.018 -0.182 0.000 1.803 344 C CB 0.686 28.336 27.740 -0.150 0.000 2.328 344 C HN 0.850 nan 8.230 nan 0.000 0.500 345 I N 1.127 121.765 120.570 0.113 0.000 2.779 345 I HA 0.606 4.775 4.170 -0.000 0.000 0.285 345 I C 0.713 176.893 176.117 0.105 0.000 1.134 345 I CA 0.239 61.659 61.300 0.200 0.000 1.398 345 I CB 0.057 38.163 38.000 0.177 0.000 1.404 345 I HN 0.699 nan 8.210 nan 0.000 0.587 346 G N 2.938 111.813 108.800 0.125 0.000 2.588 346 G HA2 0.044 4.004 3.960 -0.000 0.000 0.281 346 G HA3 0.044 4.004 3.960 -0.000 0.000 0.281 346 G C 0.199 175.208 174.900 0.181 0.000 1.236 346 G CA -0.657 44.532 45.100 0.149 0.000 0.969 346 G HN 1.053 nan 8.290 nan 0.000 0.504 347 W N -0.036 121.322 121.300 0.097 0.000 2.333 347 W HA -0.140 4.520 4.660 -0.000 0.000 0.316 347 W C 2.030 178.579 176.519 0.050 0.000 1.215 347 W CA 1.878 59.274 57.345 0.085 0.000 1.278 347 W CB 0.095 29.593 29.460 0.063 0.000 1.154 347 W HN 0.656 nan 8.180 nan 0.000 0.486 348 E N -0.150 119.983 120.200 -0.111 0.000 2.110 348 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 348 E C 2.093 178.558 176.600 -0.225 0.000 0.988 348 E CA 2.583 58.868 56.400 -0.192 0.000 0.804 348 E CB -0.970 28.727 29.700 -0.006 0.000 0.745 348 E HN 0.101 nan 8.360 nan 0.000 0.458 349 T N 0.128 114.606 114.554 -0.126 0.000 2.821 349 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 349 T C 1.868 176.464 174.700 -0.173 0.000 1.046 349 T CA 1.658 63.699 62.100 -0.099 0.000 1.139 349 T CB -0.539 68.323 68.868 -0.009 0.000 0.871 349 T HN 0.204 nan 8.240 nan 0.000 0.454 350 T N 2.280 116.678 114.554 -0.259 0.000 2.684 350 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 350 T C 1.920 176.347 174.700 -0.454 0.000 1.036 350 T CA 1.426 63.323 62.100 -0.339 0.000 1.148 350 T CB -0.351 68.283 68.868 -0.391 0.000 0.863 350 T HN 0.556 nan 8.240 nan 0.000 0.436 351 E N 0.631 120.419 120.200 -0.687 0.000 2.070 351 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 351 E C 2.171 178.622 176.600 -0.250 0.000 1.004 351 E CA 1.461 57.570 56.400 -0.485 0.000 0.805 351 E CB -0.209 29.229 29.700 -0.438 0.000 0.744 351 E HN 0.405 nan 8.360 nan 0.000 0.451 352 D N 0.111 120.390 120.400 -0.202 0.000 2.117 352 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 352 D C 1.953 178.198 176.300 -0.091 0.000 0.987 352 D CA 0.738 54.667 54.000 -0.118 0.000 0.829 352 D CB 0.026 40.768 40.800 -0.096 0.000 0.961 352 D HN -0.050 nan 8.370 nan 0.000 0.460 353 V N 0.490 120.349 119.914 -0.092 0.000 2.255 353 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 353 V C 2.667 178.745 176.094 -0.027 0.000 1.051 353 V CA 1.502 63.781 62.300 -0.036 0.000 1.018 353 V CB -0.503 31.324 31.823 0.007 0.000 0.641 353 V HN 0.310 nan 8.190 nan 0.000 0.445 354 L N -0.889 120.291 121.223 -0.071 0.000 2.093 354 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 354 L C 2.726 179.567 176.870 -0.049 0.000 1.085 354 L CA 1.418 56.223 54.840 -0.059 0.000 0.755 354 L CB -0.586 41.421 42.059 -0.087 0.000 0.904 354 L HN 0.229 nan 8.230 nan 0.000 0.435 355 R N 0.173 120.635 120.500 -0.064 0.000 2.081 355 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 355 R C 2.342 178.624 176.300 -0.030 0.000 1.131 355 R CA 1.160 57.233 56.100 -0.045 0.000 0.960 355 R CB -0.178 30.091 30.300 -0.051 0.000 0.856 355 R HN 0.322 nan 8.270 nan 0.000 0.436 356 K N 0.766 121.149 120.400 -0.030 0.000 2.026 356 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 356 K C 2.173 178.770 176.600 -0.005 0.000 1.048 356 K CA 1.021 57.297 56.287 -0.019 0.000 0.929 356 K CB -0.308 32.178 32.500 -0.023 0.000 0.713 356 K HN 0.205 nan 8.250 nan 0.000 0.439 357 L N 0.848 122.076 121.223 0.008 0.000 2.013 357 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 357 L C 2.491 179.364 176.870 0.004 0.000 1.073 357 L CA 1.510 56.363 54.840 0.022 0.000 0.753 357 L CB -0.498 41.578 42.059 0.029 0.000 0.890 357 L HN 0.206 nan 8.230 nan 0.000 0.432 358 A N -0.472 122.343 122.820 -0.008 0.000 1.940 358 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 358 A C 2.408 179.987 177.584 -0.008 0.000 1.176 358 A CA 1.791 53.822 52.037 -0.011 0.000 0.631 358 A CB -0.722 18.268 19.000 -0.016 0.000 0.814 358 A HN 0.563 nan 8.150 nan 0.000 0.446 359 A N -0.234 122.581 122.820 -0.008 0.000 1.898 359 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 359 A C 2.497 180.079 177.584 -0.004 0.000 1.181 359 A CA 1.971 54.004 52.037 -0.007 0.000 0.620 359 A CB -0.970 18.024 19.000 -0.010 0.000 0.819 359 A HN 1.051 nan 8.150 nan 0.000 0.442 360 A N -0.444 122.376 122.820 -0.000 0.000 1.902 360 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 360 A C 2.222 179.809 177.584 0.004 0.000 1.181 360 A CA 1.758 53.798 52.037 0.004 0.000 0.623 360 A CB -0.997 18.010 19.000 0.012 0.000 0.818 360 A HN 0.379 nan 8.150 nan 0.000 0.443 361 V N 0.268 120.183 119.914 0.002 0.000 2.252 361 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 361 V C 2.665 178.757 176.094 -0.003 0.000 1.056 361 V CA 2.461 64.760 62.300 -0.002 0.000 1.022 361 V CB -0.879 30.940 31.823 -0.007 0.000 0.641 361 V HN 0.558 nan 8.190 nan 0.000 0.445 362 R N -0.394 120.104 120.500 -0.004 0.000 2.096 362 R HA -0.249 4.091 4.340 -0.000 0.000 0.240 362 R C 2.412 178.710 176.300 -0.003 0.000 1.139 362 R CA 2.051 58.149 56.100 -0.004 0.000 0.952 362 R CB -0.441 29.856 30.300 -0.005 0.000 0.854 362 R HN 0.633 nan 8.270 nan 0.000 0.436 363 Q N -0.068 119.731 119.800 -0.002 0.000 2.084 363 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 363 Q C 2.204 178.204 176.000 0.001 0.000 0.978 363 Q CA 1.334 57.137 55.803 -0.000 0.000 0.844 363 Q CB -0.185 28.553 28.738 0.000 0.000 0.898 363 Q HN 0.266 nan 8.270 nan 0.000 0.426 364 R N 0.918 121.419 120.500 0.002 0.000 2.105 364 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 364 R C 2.123 178.424 176.300 0.001 0.000 1.135 364 R CA 1.253 57.355 56.100 0.003 0.000 0.967 364 R CB 0.049 30.352 30.300 0.004 0.000 0.861 364 R HN 0.150 nan 8.270 nan 0.000 0.442 365 R N -0.043 120.456 120.500 -0.001 0.000 2.105 365 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 365 R C 2.131 178.430 176.300 -0.001 0.000 1.135 365 R CA 1.585 57.684 56.100 -0.002 0.000 0.967 365 R CB -0.221 30.078 30.300 -0.003 0.000 0.861 365 R HN 0.221 nan 8.270 nan 0.000 0.442 366 E N 0.583 120.782 120.200 -0.000 0.000 2.047 366 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 366 E C 1.933 178.534 176.600 0.001 0.000 0.987 366 E CA 0.932 57.332 56.400 -0.000 0.000 0.799 366 E CB -0.123 29.577 29.700 -0.000 0.000 0.752 366 E HN 0.003 nan 8.360 nan 0.000 0.449 367 V N 1.709 121.624 119.914 0.002 0.000 2.392 367 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 367 V C 1.765 177.860 176.094 0.003 0.000 1.059 367 V CA 1.969 64.271 62.300 0.003 0.000 1.051 367 V CB -0.589 31.237 31.823 0.004 0.000 0.658 367 V HN 0.307 nan 8.190 nan 0.000 0.455 368 N N -0.399 118.303 118.700 0.002 0.000 2.457 368 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 368 N C 0.933 176.444 175.510 0.002 0.000 1.050 368 N CA 0.422 53.473 53.050 0.002 0.000 0.906 368 N CB -0.008 38.480 38.487 0.002 0.000 0.968 368 N HN 0.544 nan 8.380 nan 0.000 0.445 369 K N 0.000 120.401 120.400 0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 369 K CA 0.000 56.288 56.287 0.001 0.000 0.838 369 K CB 0.000 32.500 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543