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 2vig_1_H DATA FIRST_RESID 34 DATA SEQUENCE LPETHQMLLQ TCRDFAEKEL FPIAAQVDKE HLFPAAQVKK MGGLGLLAMD DATA SEQUENCE VPEELGGAGL DYLAYAIAME EISRGCASTG VIMSVNNSLY LGPILKFGSK DATA SEQUENCE EQKQAWVTPF TSGDKIGCFA LSEPGNGSDA GAASTTARAE GDSWVLNGTK DATA SEQUENCE AWITNAWEAS AAVVFASTXX XXXXKSISAF LVPMPTPGLT LGKKEDKLGI DATA SEQUENCE RGSSTANLIF EDCRIPKDSI LGEPGMGFKI AMQTLDMGRI GIASQALGIA DATA SEQUENCE QTALDCAVNY AENRMAFGAP LTKLQVIQFK LADMALALES ARLLTWRAAM DATA SEQUENCE LKDNKKPFIK EAAMAKLAAS EAATAISHQA IQILGGMGYV TEMPAERHYR DATA SEQUENCE DARITEIYEG TSEIQRLVIA GHLLRSYRSA 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.834 176.870 -0.059 0.000 1.165 34 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 34 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 35 P HA 0.173 nan 4.420 nan 0.000 0.266 35 P C 0.838 178.153 177.300 0.025 0.000 1.193 35 P CA 0.432 63.507 63.100 -0.043 0.000 0.770 35 P CB 0.640 32.301 31.700 -0.065 0.000 0.836 36 E N 0.875 121.090 120.200 0.025 0.000 2.130 36 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 36 E C 1.752 178.376 176.600 0.041 0.000 0.998 36 E CA 2.295 58.712 56.400 0.029 0.000 0.806 36 E CB -1.762 27.949 29.700 0.018 0.000 0.738 36 E HN 0.770 nan 8.360 nan 0.000 0.459 37 T N -2.069 112.523 114.554 0.063 0.000 2.777 37 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 37 T C 1.977 176.684 174.700 0.013 0.000 1.040 37 T CA 1.621 63.746 62.100 0.041 0.000 1.141 37 T CB -0.470 68.427 68.868 0.049 0.000 0.868 37 T HN 0.626 nan 8.240 nan 0.000 0.444 38 H N 1.372 120.403 119.070 -0.065 0.000 2.428 38 H HA 0.199 4.755 4.556 -0.000 0.000 0.296 38 H C 3.079 178.368 175.328 -0.064 0.000 1.062 38 H CA 1.766 57.761 56.048 -0.089 0.000 1.350 38 H CB -0.834 28.837 29.762 -0.151 0.000 1.403 38 H HN 0.641 nan 8.280 nan 0.000 0.533 39 Q N 0.415 120.258 119.800 0.072 0.000 2.124 39 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 39 Q C 2.635 178.650 176.000 0.026 0.000 0.977 39 Q CA 2.456 58.285 55.803 0.044 0.000 0.850 39 Q CB -1.359 27.403 28.738 0.040 0.000 0.901 39 Q HN 0.652 nan 8.270 nan 0.000 0.429 40 M N -0.024 119.582 119.600 0.011 0.000 2.156 40 M HA 0.305 4.785 4.480 -0.000 0.000 0.264 40 M C 2.511 178.802 176.300 -0.015 0.000 1.067 40 M CA 2.020 57.319 55.300 -0.001 0.000 1.131 40 M CB -1.058 31.537 32.600 -0.008 0.000 1.368 40 M HN 0.640 nan 8.290 nan 0.000 0.416 41 L N 0.480 121.675 121.223 -0.047 0.000 2.012 41 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 41 L C 2.432 179.285 176.870 -0.028 0.000 1.073 41 L CA 2.465 57.263 54.840 -0.070 0.000 0.748 41 L CB -0.911 41.055 42.059 -0.155 0.000 0.891 41 L HN 0.586 nan 8.230 nan 0.000 0.431 42 L N -0.878 120.342 121.223 -0.006 0.000 2.043 42 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 42 L C 2.584 179.481 176.870 0.045 0.000 1.075 42 L CA 1.920 56.778 54.840 0.030 0.000 0.752 42 L CB -0.372 41.720 42.059 0.055 0.000 0.891 42 L HN 0.469 nan 8.230 nan 0.000 0.432 43 Q N -0.633 119.189 119.800 0.038 0.000 2.079 43 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 43 Q C 2.013 178.046 176.000 0.054 0.000 0.974 43 Q CA 2.500 58.330 55.803 0.045 0.000 0.840 43 Q CB -0.384 28.375 28.738 0.034 0.000 0.898 43 Q HN 0.528 nan 8.270 nan 0.000 0.430 44 T N -0.648 113.931 114.554 0.041 0.000 2.746 44 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 44 T C 1.924 176.681 174.700 0.095 0.000 1.039 44 T CA 1.381 63.513 62.100 0.053 0.000 1.142 44 T CB -0.639 68.236 68.868 0.012 0.000 0.866 44 T HN 0.372 nan 8.240 nan 0.000 0.444 45 C N 0.874 120.217 119.300 0.072 0.000 2.446 45 C HA 0.052 4.512 4.460 -0.000 0.000 0.277 45 C C 2.882 177.980 174.990 0.179 0.000 1.275 45 C CA 0.335 59.419 59.018 0.110 0.000 1.727 45 C CB -0.911 26.861 27.740 0.054 0.000 2.010 45 C HN 0.533 nan 8.230 nan 0.000 0.486 46 R N 1.091 121.673 120.500 0.136 0.000 2.073 46 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 46 R C 1.724 178.113 176.300 0.148 0.000 1.134 46 R CA 1.984 58.170 56.100 0.144 0.000 0.952 46 R CB -0.381 29.980 30.300 0.102 0.000 0.850 46 R HN 0.461 nan 8.270 nan 0.000 0.433 47 D N -0.085 120.390 120.400 0.126 0.000 2.123 47 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 47 D C 1.589 177.973 176.300 0.140 0.000 0.992 47 D CA 1.184 55.248 54.000 0.107 0.000 0.833 47 D CB -0.350 40.504 40.800 0.091 0.000 0.954 47 D HN 0.208 nan 8.370 nan 0.000 0.455 48 F N 1.637 121.616 119.950 0.048 0.000 2.102 48 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 48 F C 2.267 178.112 175.800 0.076 0.000 1.105 48 F CA 1.668 59.697 58.000 0.048 0.000 1.239 48 F CB -0.295 38.723 39.000 0.030 0.000 0.991 48 F HN -0.060 nan 8.300 nan 0.000 0.474 49 A N 0.330 123.278 122.820 0.212 0.000 1.908 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 49 A C 2.127 179.870 177.584 0.264 0.000 1.181 49 A CA 2.453 54.586 52.037 0.159 0.000 0.627 49 A CB -1.671 17.471 19.000 0.237 0.000 0.818 49 A HN 0.508 nan 8.150 nan 0.000 0.445 50 E N -0.008 120.343 120.200 0.252 0.000 2.110 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 50 E C 2.031 178.665 176.600 0.057 0.000 0.988 50 E CA 1.874 58.365 56.400 0.152 0.000 0.804 50 E CB -0.534 29.153 29.700 -0.022 0.000 0.745 50 E HN 0.778 nan 8.360 nan 0.000 0.458 51 K N -0.946 119.437 120.400 -0.028 0.000 2.128 51 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 51 K C 1.853 178.355 176.600 -0.164 0.000 1.050 51 K CA 1.142 57.376 56.287 -0.089 0.000 0.966 51 K CB 0.338 32.782 32.500 -0.093 0.000 0.759 51 K HN 0.237 nan 8.250 nan 0.000 0.454 52 E N -0.115 119.877 120.200 -0.346 0.000 2.372 52 E HA 0.065 4.415 4.350 -0.000 0.000 0.201 52 E C 1.808 178.245 176.600 -0.271 0.000 0.938 52 E CA 0.316 56.459 56.400 -0.428 0.000 0.944 52 E CB 0.637 29.763 29.700 -0.956 0.000 0.937 52 E HN 0.278 nan 8.360 nan 0.000 0.495 53 L N -1.030 120.073 121.223 -0.198 0.000 2.433 53 L HA 0.174 4.513 4.340 -0.000 0.000 0.200 53 L C 2.138 178.942 176.870 -0.110 0.000 1.059 53 L CA 0.135 54.887 54.840 -0.147 0.000 0.835 53 L CB -0.401 41.566 42.059 -0.153 0.000 1.076 53 L HN -0.061 nan 8.230 nan 0.000 0.481 54 F N 1.446 121.359 119.950 -0.061 0.000 2.087 54 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 54 F C -0.164 175.615 175.800 -0.036 0.000 1.100 54 F CA 2.041 60.023 58.000 -0.030 0.000 1.226 54 F CB -1.752 37.235 39.000 -0.021 0.000 0.983 54 F HN 0.149 nan 8.300 nan 0.000 0.479 55 P HA -0.100 nan 4.420 nan 0.000 0.223 55 P C 1.449 178.756 177.300 0.012 0.000 1.151 55 P CA 1.321 64.453 63.100 0.053 0.000 0.787 55 P CB -0.261 31.450 31.700 0.018 0.000 0.788 56 I N -5.561 114.999 120.570 -0.016 0.000 3.968 56 I HA 0.330 4.500 4.170 -0.000 0.000 0.328 56 I C 1.816 177.908 176.117 -0.043 0.000 1.290 56 I CA 0.154 61.434 61.300 -0.033 0.000 1.163 56 I CB -0.468 37.502 38.000 -0.049 0.000 1.024 56 I HN -0.253 nan 8.210 nan 0.000 0.413 57 A N 2.128 124.918 122.820 -0.051 0.000 1.883 57 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 57 A C 2.594 180.141 177.584 -0.061 0.000 1.186 57 A CA 2.161 54.154 52.037 -0.074 0.000 0.624 57 A CB -0.934 18.004 19.000 -0.104 0.000 0.822 57 A HN 0.584 nan 8.150 nan 0.000 0.444 58 A N -0.950 121.844 122.820 -0.044 0.000 1.902 58 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 58 A C 2.237 179.795 177.584 -0.044 0.000 1.181 58 A CA 1.869 53.877 52.037 -0.048 0.000 0.623 58 A CB -0.601 18.378 19.000 -0.034 0.000 0.818 58 A HN 0.681 nan 8.150 nan 0.000 0.443 59 Q N -0.219 119.563 119.800 -0.031 0.000 2.046 59 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 59 Q C 1.980 177.966 176.000 -0.023 0.000 0.975 59 Q CA 1.899 57.689 55.803 -0.020 0.000 0.836 59 Q CB -0.211 28.520 28.738 -0.012 0.000 0.896 59 Q HN 0.391 nan 8.270 nan 0.000 0.428 60 V N 1.549 121.442 119.914 -0.035 0.000 2.392 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 60 V C 1.942 177.998 176.094 -0.062 0.000 1.059 60 V CA 2.265 64.542 62.300 -0.038 0.000 1.051 60 V CB -0.683 31.106 31.823 -0.056 0.000 0.658 60 V HN 0.528 nan 8.190 nan 0.000 0.455 61 D N -0.179 120.168 120.400 -0.088 0.000 2.103 61 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 61 D C 2.234 178.432 176.300 -0.171 0.000 0.978 61 D CA 1.412 55.325 54.000 -0.145 0.000 0.829 61 D CB -0.179 40.548 40.800 -0.123 0.000 0.981 61 D HN 0.351 nan 8.370 nan 0.000 0.464 62 K N 0.026 120.377 120.400 -0.082 0.000 2.057 62 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 62 K C 1.232 177.868 176.600 0.060 0.000 1.050 62 K CA 1.288 57.557 56.287 -0.030 0.000 0.935 62 K CB 0.052 32.544 32.500 -0.014 0.000 0.715 62 K HN 0.186 nan 8.250 nan 0.000 0.439 63 E N -0.442 119.799 120.200 0.068 0.000 2.476 63 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 63 E C -0.906 175.833 176.600 0.232 0.000 1.029 63 E CA -0.147 56.338 56.400 0.142 0.000 0.896 63 E CB 0.279 30.020 29.700 0.068 0.000 1.012 63 E HN 0.351 nan 8.360 nan 0.000 0.475 64 H N -0.040 119.027 119.070 -0.005 0.000 2.677 64 H HA -0.185 4.370 4.556 -0.000 0.000 0.321 64 H C -0.579 174.764 175.328 0.024 0.000 1.171 64 H CA 0.073 56.123 56.048 0.003 0.000 1.139 64 H CB -1.398 28.354 29.762 -0.018 0.000 1.515 64 H HN 0.127 nan 8.280 nan 0.000 0.423 65 L N 1.139 122.431 121.223 0.114 0.000 2.280 65 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 65 L C -0.158 176.791 176.870 0.131 0.000 1.023 65 L CA -0.619 54.289 54.840 0.114 0.000 0.819 65 L CB 0.557 42.657 42.059 0.069 0.000 1.212 65 L HN 0.163 nan 8.230 nan 0.000 0.420 66 F N 8.288 128.265 119.950 0.046 0.000 2.578 66 F HA 0.344 4.871 4.527 -0.000 0.000 0.376 66 F C -1.590 174.239 175.800 0.049 0.000 1.085 66 F CA -1.402 56.632 58.000 0.055 0.000 1.260 66 F CB 0.481 39.523 39.000 0.071 0.000 1.095 66 F HN 0.486 nan 8.300 nan 0.000 0.573 67 P HA 0.202 nan 4.420 nan 0.000 0.225 67 P C -0.055 177.013 177.300 -0.387 0.000 1.830 67 P CA 0.096 62.980 63.100 -0.361 0.000 1.051 67 P CB 0.447 31.975 31.700 -0.286 0.000 1.929 68 A N 2.948 125.695 122.820 -0.122 0.000 1.883 68 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 68 A C 2.229 179.851 177.584 0.063 0.000 1.186 68 A CA 2.012 54.121 52.037 0.120 0.000 0.624 68 A CB -1.251 17.934 19.000 0.309 0.000 0.822 68 A HN 0.384 nan 8.150 nan 0.000 0.444 69 A N -1.095 121.750 122.820 0.042 0.000 1.902 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 69 A C 2.110 179.728 177.584 0.056 0.000 1.181 69 A CA 1.985 54.050 52.037 0.047 0.000 0.623 69 A CB -0.507 18.513 19.000 0.033 0.000 0.818 69 A HN 0.532 nan 8.150 nan 0.000 0.443 70 Q N -0.506 119.312 119.800 0.030 0.000 2.046 70 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 70 Q C 2.086 178.164 176.000 0.130 0.000 0.975 70 Q CA 1.568 57.428 55.803 0.095 0.000 0.836 70 Q CB -0.677 28.073 28.738 0.021 0.000 0.896 70 Q HN 0.397 nan 8.270 nan 0.000 0.428 71 V N 0.986 120.908 119.914 0.013 0.000 2.392 71 V HA -0.286 3.833 4.120 -0.000 0.000 0.249 71 V C 2.177 178.309 176.094 0.063 0.000 1.059 71 V CA 1.891 64.203 62.300 0.021 0.000 1.051 71 V CB -0.486 31.320 31.823 -0.027 0.000 0.658 71 V HN 0.273 nan 8.190 nan 0.000 0.455 72 K N 0.865 121.310 120.400 0.075 0.000 2.026 72 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 72 K C 2.072 178.707 176.600 0.058 0.000 1.048 72 K CA 1.666 57.993 56.287 0.068 0.000 0.929 72 K CB -0.360 32.181 32.500 0.069 0.000 0.713 72 K HN 0.383 nan 8.250 nan 0.000 0.439 73 K N -0.220 120.239 120.400 0.099 0.000 2.057 73 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 73 K C 2.261 178.846 176.600 -0.026 0.000 1.049 73 K CA 1.955 58.311 56.287 0.115 0.000 0.931 73 K CB -0.209 32.470 32.500 0.298 0.000 0.714 73 K HN 0.193 nan 8.250 nan 0.000 0.440 74 M N 0.032 119.586 119.600 -0.077 0.000 2.086 74 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 74 M C 2.383 178.600 176.300 -0.139 0.000 1.067 74 M CA 1.830 56.971 55.300 -0.265 0.000 1.116 74 M CB -0.723 31.781 32.600 -0.160 0.000 1.348 74 M HN 0.342 nan 8.290 nan 0.000 0.407 75 G N -0.004 108.769 108.800 -0.044 0.000 2.513 75 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 75 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 75 G C 1.506 176.388 174.900 -0.030 0.000 1.160 75 G CA 1.235 46.326 45.100 -0.015 0.000 0.767 75 G HN 0.587 nan 8.290 nan 0.000 0.571 76 G N 0.582 109.362 108.800 -0.032 0.000 2.442 76 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 76 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 76 G C 1.649 176.517 174.900 -0.054 0.000 1.141 76 G CA 0.643 45.725 45.100 -0.030 0.000 0.763 76 G HN 0.454 nan 8.290 nan 0.000 0.554 77 L N 0.307 121.468 121.223 -0.103 0.000 2.599 77 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 77 L C 2.052 178.858 176.870 -0.107 0.000 1.141 77 L CA 0.449 55.213 54.840 -0.127 0.000 0.877 77 L CB 0.052 41.971 42.059 -0.234 0.000 1.009 77 L HN 0.386 nan 8.230 nan 0.000 0.447 78 G N -0.246 108.505 108.800 -0.081 0.000 2.157 78 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 78 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 78 G C 0.802 175.666 174.900 -0.061 0.000 0.979 78 G CA 0.278 45.343 45.100 -0.058 0.000 0.650 78 G HN 0.305 nan 8.290 nan 0.000 0.529 79 L N -0.279 120.894 121.223 -0.084 0.000 2.217 79 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 79 L C 2.613 179.476 176.870 -0.011 0.000 1.107 79 L CA 0.965 55.765 54.840 -0.066 0.000 0.783 79 L CB -0.238 41.743 42.059 -0.129 0.000 0.919 79 L HN 0.332 nan 8.230 nan 0.000 0.442 80 L N -0.442 120.781 121.223 -0.000 0.000 2.591 80 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 80 L C 0.986 177.880 176.870 0.041 0.000 1.133 80 L CA 0.062 54.928 54.840 0.044 0.000 0.880 80 L CB -0.118 41.983 42.059 0.071 0.000 1.033 80 L HN 0.173 nan 8.230 nan 0.000 0.450 81 A N -1.031 121.790 122.820 0.002 0.000 3.339 81 A HA 0.361 4.681 4.320 -0.000 0.000 0.219 81 A C 1.080 178.636 177.584 -0.046 0.000 0.974 81 A CA -0.401 51.634 52.037 -0.004 0.000 1.050 81 A CB 0.141 19.164 19.000 0.038 0.000 1.271 81 A HN 0.078 nan 8.150 nan 0.000 0.565 82 M N -0.704 118.838 119.600 -0.096 0.000 2.132 82 M HA -0.066 4.413 4.480 -0.000 0.000 0.263 82 M C 1.281 177.525 176.300 -0.093 0.000 1.065 82 M CA 1.703 56.944 55.300 -0.099 0.000 1.122 82 M CB -0.114 32.420 32.600 -0.109 0.000 1.365 82 M HN 0.550 nan 8.290 nan 0.000 0.411 83 D N 0.225 120.555 120.400 -0.118 0.000 2.340 83 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 83 D C -0.314 175.974 176.300 -0.020 0.000 1.081 83 D CA 0.070 54.048 54.000 -0.035 0.000 0.842 83 D CB 0.449 41.285 40.800 0.061 0.000 0.934 83 D HN -0.083 nan 8.370 nan 0.000 0.511 84 V N 1.989 121.886 119.914 -0.028 0.000 2.583 84 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 84 V C -1.940 174.149 176.094 -0.009 0.000 1.051 84 V CA -1.619 60.674 62.300 -0.011 0.000 1.010 84 V CB 1.272 33.100 31.823 0.007 0.000 0.988 84 V HN 0.074 nan 8.190 nan 0.000 0.478 85 P HA 0.077 nan 4.420 nan 0.000 0.266 85 P C 0.730 178.030 177.300 -0.001 0.000 1.195 85 P CA 0.093 63.189 63.100 -0.006 0.000 0.768 85 P CB 0.535 32.231 31.700 -0.005 0.000 0.838 86 E N 1.982 122.180 120.200 -0.004 0.000 2.118 86 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 86 E C 2.131 178.734 176.600 0.004 0.000 0.992 86 E CA 1.791 58.190 56.400 -0.002 0.000 0.804 86 E CB -0.206 29.491 29.700 -0.006 0.000 0.741 86 E HN 0.651 nan 8.360 nan 0.000 0.458 87 E N 1.112 121.315 120.200 0.004 0.000 2.204 87 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 87 E C 1.795 178.405 176.600 0.016 0.000 0.990 87 E CA 0.942 57.347 56.400 0.008 0.000 0.821 87 E CB -0.636 29.068 29.700 0.006 0.000 0.750 87 E HN 0.212 nan 8.360 nan 0.000 0.477 88 L N -1.260 119.975 121.223 0.020 0.000 2.628 88 L HA 0.408 4.748 4.340 -0.000 0.000 0.229 88 L C 1.779 178.674 176.870 0.041 0.000 1.137 88 L CA 0.383 55.243 54.840 0.034 0.000 0.909 88 L CB 0.544 42.626 42.059 0.038 0.000 1.137 88 L HN 0.511 nan 8.230 nan 0.000 0.470 89 G N -0.137 108.679 108.800 0.028 0.000 2.141 89 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 89 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 89 G C 0.472 175.386 174.900 0.023 0.000 0.984 89 G CA -0.208 44.908 45.100 0.026 0.000 0.660 89 G HN 0.485 nan 8.290 nan 0.000 0.525 90 G N -1.141 107.669 108.800 0.017 0.000 2.557 90 G HA2 0.697 4.657 3.960 -0.000 0.000 0.292 90 G HA3 0.697 4.657 3.960 -0.000 0.000 0.292 90 G C 1.242 176.135 174.900 -0.010 0.000 1.237 90 G CA 0.482 45.585 45.100 0.005 0.000 0.978 90 G HN 1.233 nan 8.290 nan 0.000 0.498 91 A N -1.224 121.581 122.820 -0.024 0.000 2.119 91 A HA 0.372 4.691 4.320 -0.000 0.000 0.217 91 A C 2.087 179.650 177.584 -0.035 0.000 1.153 91 A CA 1.600 53.615 52.037 -0.036 0.000 0.692 91 A CB -0.775 18.193 19.000 -0.054 0.000 0.799 91 A HN 2.420 nan 8.150 nan 0.000 0.458 92 G N -1.188 107.595 108.800 -0.028 0.000 2.249 92 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 92 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 92 G C 0.137 175.019 174.900 -0.029 0.000 1.036 92 G CA 0.741 45.827 45.100 -0.024 0.000 0.824 92 G HN 0.458 nan 8.290 nan 0.000 0.504 93 L N -0.800 120.400 121.223 -0.039 0.000 2.805 93 L HA 0.776 5.116 4.340 -0.000 0.000 0.242 93 L C 0.739 177.605 176.870 -0.006 0.000 1.180 93 L CA -0.615 54.198 54.840 -0.046 0.000 1.001 93 L CB 0.506 42.508 42.059 -0.094 0.000 1.864 93 L HN 0.360 nan 8.230 nan 0.000 0.551 94 D N -3.071 117.341 120.400 0.020 0.000 2.727 94 D HA 0.137 4.777 4.640 -0.000 0.000 0.264 94 D C 0.270 176.648 176.300 0.130 0.000 1.101 94 D CA -0.436 53.617 54.000 0.089 0.000 1.122 94 D CB 0.491 41.347 40.800 0.092 0.000 1.390 94 D HN 0.381 nan 8.370 nan 0.000 0.606 95 Y N -1.041 119.258 120.300 -0.002 0.000 2.395 95 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 95 Y C 2.110 178.046 175.900 0.060 0.000 1.123 95 Y CA 0.249 58.383 58.100 0.056 0.000 1.227 95 Y CB 0.186 38.629 38.460 -0.027 0.000 1.012 95 Y HN 0.265 nan 8.280 nan 0.000 0.552 96 L N 0.104 121.383 121.223 0.093 0.000 2.046 96 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 96 L C 2.387 179.245 176.870 -0.020 0.000 1.077 96 L CA 2.063 56.872 54.840 -0.052 0.000 0.747 96 L CB -1.016 40.933 42.059 -0.183 0.000 0.896 96 L HN 0.143 nan 8.230 nan 0.000 0.432 97 A N -1.381 121.486 122.820 0.078 0.000 1.902 97 A HA -0.296 4.023 4.320 -0.000 0.000 0.217 97 A C 2.307 179.855 177.584 -0.059 0.000 1.181 97 A CA 1.857 53.837 52.037 -0.094 0.000 0.623 97 A CB -1.226 17.619 19.000 -0.259 0.000 0.818 97 A HN 0.630 nan 8.150 nan 0.000 0.443 98 Y N 0.841 121.013 120.300 -0.212 0.000 2.145 98 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 98 Y C 2.633 178.418 175.900 -0.191 0.000 1.145 98 Y CA 1.175 59.108 58.100 -0.278 0.000 1.148 98 Y CB -0.860 37.259 38.460 -0.568 0.000 0.981 98 Y HN 0.304 nan 8.280 nan 0.000 0.507 99 A N 0.567 123.227 122.820 -0.267 0.000 1.883 99 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 99 A C 2.408 179.953 177.584 -0.066 0.000 1.186 99 A CA 2.133 54.045 52.037 -0.209 0.000 0.624 99 A CB -1.229 17.768 19.000 -0.006 0.000 0.822 99 A HN 0.570 nan 8.150 nan 0.000 0.444 100 I N -0.366 120.181 120.570 -0.038 0.000 2.127 100 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 100 I C 3.016 179.133 176.117 -0.001 0.000 1.075 100 I CA 1.224 62.539 61.300 0.025 0.000 1.334 100 I CB -0.362 37.616 38.000 -0.037 0.000 1.040 100 I HN 0.375 nan 8.210 nan 0.000 0.405 101 A N 0.323 123.112 122.820 -0.052 0.000 1.877 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 101 A C 2.353 179.903 177.584 -0.056 0.000 1.186 101 A CA 1.460 53.471 52.037 -0.043 0.000 0.620 101 A CB -0.519 18.455 19.000 -0.043 0.000 0.822 101 A HN 0.294 nan 8.150 nan 0.000 0.443 102 M N -0.484 119.026 119.600 -0.150 0.000 2.108 102 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 102 M C 2.074 178.324 176.300 -0.083 0.000 1.066 102 M CA 2.008 57.202 55.300 -0.177 0.000 1.107 102 M CB -1.144 31.217 32.600 -0.399 0.000 1.356 102 M HN 0.723 nan 8.290 nan 0.000 0.406 103 E N -0.177 119.995 120.200 -0.047 0.000 2.072 103 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 103 E C 1.712 178.325 176.600 0.021 0.000 0.985 103 E CA 0.931 57.331 56.400 0.001 0.000 0.801 103 E CB 0.210 29.940 29.700 0.050 0.000 0.750 103 E HN 0.334 nan 8.360 nan 0.000 0.452 104 E N 0.738 120.963 120.200 0.042 0.000 2.077 104 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 104 E C 2.159 178.800 176.600 0.069 0.000 0.989 104 E CA 0.661 57.105 56.400 0.074 0.000 0.800 104 E CB -0.138 29.615 29.700 0.088 0.000 0.746 104 E HN 0.390 nan 8.360 nan 0.000 0.452 105 I N 0.909 121.507 120.570 0.048 0.000 2.252 105 I HA -0.156 4.013 4.170 -0.000 0.000 0.245 105 I C 2.139 178.248 176.117 -0.014 0.000 1.102 105 I CA 0.974 62.306 61.300 0.052 0.000 1.385 105 I CB -1.056 36.975 38.000 0.052 0.000 1.064 105 I HN -0.047 nan 8.210 nan 0.000 0.414 106 S N 0.228 115.913 115.700 -0.025 0.000 2.423 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 106 S C 2.056 176.602 174.600 -0.090 0.000 1.014 106 S CA 0.733 58.906 58.200 -0.046 0.000 0.965 106 S CB -0.266 62.917 63.200 -0.027 0.000 0.785 106 S HN 0.363 nan 8.310 nan 0.000 0.495 107 R N 1.031 121.484 120.500 -0.080 0.000 2.096 107 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 107 R C 2.327 178.406 176.300 -0.370 0.000 1.127 107 R CA 1.530 57.565 56.100 -0.108 0.000 0.968 107 R CB -0.590 29.730 30.300 0.033 0.000 0.861 107 R HN 0.443 nan 8.270 nan 0.000 0.440 108 G N -0.468 108.054 108.800 -0.462 0.000 2.395 108 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 108 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 108 G C -0.049 174.504 174.900 -0.579 0.000 1.177 108 G CA 0.723 45.252 45.100 -0.952 0.000 0.794 108 G HN 0.420 nan 8.290 nan 0.000 0.532 109 C N -0.262 118.874 119.300 -0.273 0.000 2.705 109 C HA 0.698 5.158 4.460 -0.000 0.000 0.369 109 C C 1.479 176.421 174.990 -0.080 0.000 1.069 109 C CA -0.300 58.623 59.018 -0.158 0.000 1.260 109 C CB 0.599 28.262 27.740 -0.129 0.000 1.764 109 C HN 0.536 nan 8.230 nan 0.000 0.469 110 A N 3.545 126.336 122.820 -0.048 0.000 1.972 110 A HA -0.013 4.306 4.320 -0.000 0.000 0.219 110 A C 2.193 179.787 177.584 0.018 0.000 1.169 110 A CA 2.365 54.398 52.037 -0.008 0.000 0.635 110 A CB -0.361 18.645 19.000 0.010 0.000 0.810 110 A HN 0.905 nan 8.150 nan 0.000 0.446 111 S N -0.575 115.127 115.700 0.003 0.000 2.355 111 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 111 S C 2.076 176.690 174.600 0.023 0.000 1.031 111 S CA 1.727 59.943 58.200 0.026 0.000 0.993 111 S CB -0.490 62.712 63.200 0.003 0.000 0.859 111 S HN 0.683 nan 8.310 nan 0.000 0.453 112 T N 1.578 116.120 114.554 -0.020 0.000 2.759 112 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 112 T C 1.972 176.686 174.700 0.024 0.000 1.042 112 T CA 1.327 63.415 62.100 -0.020 0.000 1.140 112 T CB -0.831 68.024 68.868 -0.021 0.000 0.864 112 T HN 0.542 nan 8.240 nan 0.000 0.455 113 G N 0.671 109.485 108.800 0.024 0.000 2.459 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 113 G C 1.724 176.661 174.900 0.063 0.000 1.183 113 G CA 0.908 46.028 45.100 0.032 0.000 0.776 113 G HN 0.439 nan 8.290 nan 0.000 0.552 114 V N 0.836 120.806 119.914 0.094 0.000 2.427 114 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 114 V C 2.809 178.980 176.094 0.128 0.000 1.051 114 V CA 1.624 63.999 62.300 0.125 0.000 1.048 114 V CB -0.304 31.653 31.823 0.223 0.000 0.666 114 V HN 0.444 nan 8.190 nan 0.000 0.456 115 I N -0.214 120.440 120.570 0.140 0.000 2.151 115 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 115 I C 2.572 178.782 176.117 0.154 0.000 1.080 115 I CA 2.678 64.084 61.300 0.176 0.000 1.339 115 I CB -0.414 37.692 38.000 0.176 0.000 1.039 115 I HN 0.398 nan 8.210 nan 0.000 0.409 116 M N -0.272 119.401 119.600 0.121 0.000 2.159 116 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 116 M C 2.441 178.839 176.300 0.165 0.000 1.063 116 M CA 1.977 57.353 55.300 0.127 0.000 1.110 116 M CB -0.102 32.556 32.600 0.098 0.000 1.374 116 M HN 0.173 nan 8.290 nan 0.000 0.411 117 S N -0.188 115.605 115.700 0.154 0.000 2.383 117 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 117 S C 1.698 176.383 174.600 0.140 0.000 1.026 117 S CA 1.389 59.703 58.200 0.190 0.000 0.981 117 S CB -0.351 62.902 63.200 0.088 0.000 0.818 117 S HN 0.472 nan 8.310 nan 0.000 0.472 118 V N 1.997 121.976 119.914 0.109 0.000 2.307 118 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 118 V C 2.352 178.546 176.094 0.166 0.000 1.045 118 V CA 2.128 64.494 62.300 0.109 0.000 1.024 118 V CB -1.022 30.884 31.823 0.138 0.000 0.651 118 V HN 0.511 nan 8.190 nan 0.000 0.449 119 N N 0.465 119.273 118.700 0.180 0.000 2.084 119 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 119 N C 1.706 177.329 175.510 0.189 0.000 1.030 119 N CA 1.710 54.892 53.050 0.221 0.000 0.849 119 N CB -0.213 38.394 38.487 0.199 0.000 1.012 119 N HN 0.466 nan 8.380 nan 0.000 0.423 120 N N -0.468 118.283 118.700 0.085 0.000 2.022 120 N HA -0.076 4.664 4.740 -0.000 0.000 0.194 120 N C 1.615 177.091 175.510 -0.057 0.000 1.057 120 N CA 1.553 54.556 53.050 -0.078 0.000 0.849 120 N CB -0.404 37.860 38.487 -0.372 0.000 1.044 120 N HN 0.199 nan 8.380 nan 0.000 0.424 121 S N 1.167 116.864 115.700 -0.005 0.000 2.348 121 S HA 0.128 4.598 4.470 -0.000 0.000 0.219 121 S C 2.217 176.832 174.600 0.025 0.000 1.033 121 S CA 0.582 58.824 58.200 0.070 0.000 0.974 121 S CB -0.114 63.187 63.200 0.170 0.000 0.868 121 S HN 0.196 nan 8.310 nan 0.000 0.459 122 L N -0.859 120.359 121.223 -0.007 0.000 2.249 122 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 122 L C 2.236 179.236 176.870 0.216 0.000 1.090 122 L CA 0.997 55.773 54.840 -0.106 0.000 0.802 122 L CB -0.320 41.537 42.059 -0.337 0.000 0.947 122 L HN 0.309 nan 8.230 nan 0.000 0.453 123 Y N 0.516 120.884 120.300 0.112 0.000 2.265 123 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 123 Y C 2.248 178.184 175.900 0.061 0.000 1.137 123 Y CA 0.966 59.134 58.100 0.114 0.000 1.147 123 Y CB -0.106 38.408 38.460 0.090 0.000 1.104 123 Y HN -0.150 nan 8.280 nan 0.000 0.514 124 L N -0.112 121.114 121.223 0.005 0.000 2.093 124 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 124 L C 2.637 179.452 176.870 -0.091 0.000 1.085 124 L CA 1.200 55.981 54.840 -0.098 0.000 0.755 124 L CB -1.265 40.831 42.059 0.061 0.000 0.904 124 L HN 0.460 nan 8.230 nan 0.000 0.435 125 G N 1.278 110.065 108.800 -0.021 0.000 2.553 125 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 125 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 125 G C -0.524 174.375 174.900 -0.001 0.000 1.195 125 G CA 1.154 46.251 45.100 -0.005 0.000 0.779 125 G HN 0.331 nan 8.290 nan 0.000 0.577 126 P HA 0.028 nan 4.420 nan 0.000 0.219 126 P C 1.971 179.338 177.300 0.112 0.000 1.150 126 P CA 0.775 64.004 63.100 0.215 0.000 0.814 126 P CB -0.064 31.793 31.700 0.261 0.000 0.787 127 I N -0.626 119.896 120.570 -0.080 0.000 2.226 127 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 127 I C 2.652 178.721 176.117 -0.080 0.000 1.100 127 I CA 1.203 62.423 61.300 -0.133 0.000 1.374 127 I CB -0.794 37.046 38.000 -0.266 0.000 1.057 127 I HN -0.177 nan 8.210 nan 0.000 0.413 128 L N 0.533 121.703 121.223 -0.089 0.000 2.046 128 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 128 L C 2.603 179.381 176.870 -0.153 0.000 1.077 128 L CA 1.534 56.320 54.840 -0.091 0.000 0.747 128 L CB -0.432 41.580 42.059 -0.078 0.000 0.896 128 L HN 0.211 nan 8.230 nan 0.000 0.432 129 K N -0.607 119.644 120.400 -0.247 0.000 2.167 129 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 129 K C 1.399 177.587 176.600 -0.686 0.000 1.052 129 K CA 1.287 57.246 56.287 -0.546 0.000 0.956 129 K CB 0.173 32.171 32.500 -0.836 0.000 0.735 129 K HN 0.147 nan 8.250 nan 0.000 0.451 130 F N -0.544 119.367 119.950 -0.064 0.000 2.784 130 F HA 0.327 4.854 4.527 -0.000 0.000 0.323 130 F C 1.098 176.848 175.800 -0.082 0.000 1.085 130 F CA -0.423 57.534 58.000 -0.072 0.000 1.196 130 F CB 0.252 39.201 39.000 -0.086 0.000 1.053 130 F HN -0.084 nan 8.300 nan 0.000 0.578 131 G N 0.753 109.580 108.800 0.045 0.000 2.569 131 G HA2 0.365 4.325 3.960 -0.000 0.000 0.249 131 G HA3 0.365 4.325 3.960 -0.000 0.000 0.249 131 G C 0.181 175.089 174.900 0.014 0.000 1.216 131 G CA -0.197 44.906 45.100 0.005 0.000 0.845 131 G HN 0.205 nan 8.290 nan 0.000 0.568 132 S N 0.310 116.025 115.700 0.024 0.000 2.608 132 S HA 0.148 4.617 4.470 -0.000 0.000 0.261 132 S C 1.539 176.163 174.600 0.041 0.000 1.314 132 S CA -0.218 58.003 58.200 0.034 0.000 0.992 132 S CB 1.408 64.635 63.200 0.045 0.000 0.935 132 S HN 0.475 nan 8.310 nan 0.000 0.564 133 K N 0.828 121.250 120.400 0.037 0.000 2.103 133 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 133 K C 2.048 178.683 176.600 0.058 0.000 1.048 133 K CA 1.889 58.199 56.287 0.038 0.000 0.930 133 K CB -1.037 31.481 32.500 0.029 0.000 0.716 133 K HN 0.790 nan 8.250 nan 0.000 0.444 134 E N 0.614 120.856 120.200 0.069 0.000 2.107 134 E HA -0.091 4.258 4.350 -0.000 0.000 0.191 134 E C 2.236 178.922 176.600 0.143 0.000 0.982 134 E CA 1.175 57.629 56.400 0.090 0.000 0.809 134 E CB -0.203 29.550 29.700 0.089 0.000 0.756 134 E HN 0.474 nan 8.360 nan 0.000 0.459 135 Q N 0.418 120.315 119.800 0.161 0.000 2.079 135 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 135 Q C 1.920 178.087 176.000 0.279 0.000 0.974 135 Q CA 1.263 57.227 55.803 0.268 0.000 0.840 135 Q CB -0.043 28.767 28.738 0.120 0.000 0.898 135 Q HN 0.176 nan 8.270 nan 0.000 0.430 136 K N 0.403 120.891 120.400 0.146 0.000 2.057 136 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 136 K C 2.110 178.792 176.600 0.137 0.000 1.049 136 K CA 1.236 57.594 56.287 0.119 0.000 0.931 136 K CB -0.031 32.505 32.500 0.060 0.000 0.714 136 K HN 0.213 nan 8.250 nan 0.000 0.440 137 Q N 0.008 119.876 119.800 0.113 0.000 2.124 137 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 137 Q C 2.128 178.180 176.000 0.088 0.000 0.977 137 Q CA 1.447 57.304 55.803 0.089 0.000 0.850 137 Q CB -0.073 28.703 28.738 0.063 0.000 0.901 137 Q HN 0.361 nan 8.270 nan 0.000 0.429 138 A N -0.993 121.882 122.820 0.091 0.000 1.975 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 138 A C 1.089 178.611 177.584 -0.103 0.000 1.170 138 A CA 0.588 52.587 52.037 -0.062 0.000 0.656 138 A CB -0.297 18.611 19.000 -0.153 0.000 0.821 138 A HN 0.481 nan 8.150 nan 0.000 0.449 139 W N -2.331 119.040 121.300 0.118 0.000 2.865 139 W HA 0.254 4.914 4.660 -0.000 0.000 0.300 139 W C 1.749 178.309 176.519 0.069 0.000 1.096 139 W CA 0.167 57.557 57.345 0.075 0.000 1.524 139 W CB 0.425 29.850 29.460 -0.058 0.000 0.991 139 W HN 0.020 nan 8.180 nan 0.000 0.571 140 V N -0.255 119.835 119.914 0.293 0.000 2.403 140 V HA -0.155 3.965 4.120 -0.000 0.000 0.239 140 V C 2.058 178.342 176.094 0.317 0.000 1.041 140 V CA 2.315 64.760 62.300 0.242 0.000 1.051 140 V CB -0.943 30.952 31.823 0.119 0.000 0.704 140 V HN -0.006 nan 8.190 nan 0.000 0.472 141 T N 1.255 115.947 114.554 0.229 0.000 2.746 141 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 141 T C -0.421 174.380 174.700 0.167 0.000 1.039 141 T CA 1.796 63.994 62.100 0.164 0.000 1.142 141 T CB -1.230 67.698 68.868 0.100 0.000 0.866 141 T HN 0.425 nan 8.240 nan 0.000 0.444 142 P HA 0.096 nan 4.420 nan 0.000 0.239 142 P C 0.228 177.452 177.300 -0.127 0.000 1.184 142 P CA 0.709 63.822 63.100 0.021 0.000 0.760 142 P CB -0.300 31.373 31.700 -0.044 0.000 0.884 143 F N -1.285 118.730 119.950 0.109 0.000 2.735 143 F HA 0.158 4.685 4.527 -0.000 0.000 0.304 143 F C 1.349 177.222 175.800 0.120 0.000 1.119 143 F CA 0.016 58.097 58.000 0.134 0.000 1.280 143 F CB -0.148 39.018 39.000 0.275 0.000 0.994 143 F HN -0.128 nan 8.300 nan 0.000 0.520 144 T N -4.493 110.177 114.554 0.194 0.000 3.054 144 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 144 T C 1.341 176.081 174.700 0.067 0.000 1.035 144 T CA 0.686 62.864 62.100 0.129 0.000 0.941 144 T CB -0.004 68.924 68.868 0.101 0.000 1.026 144 T HN 0.154 nan 8.240 nan 0.000 0.533 145 S N -0.346 115.380 115.700 0.043 0.000 2.733 145 S HA 0.558 5.028 4.470 -0.000 0.000 0.247 145 S C 1.662 176.269 174.600 0.012 0.000 1.043 145 S CA 0.223 58.432 58.200 0.015 0.000 1.066 145 S CB 0.134 63.334 63.200 0.000 0.000 1.045 145 S HN 1.052 nan 8.310 nan 0.000 0.586 146 G N 1.586 110.401 108.800 0.025 0.000 2.176 146 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.253 146 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.253 146 G C 0.425 175.338 174.900 0.022 0.000 0.979 146 G CA 0.435 45.558 45.100 0.039 0.000 0.641 146 G HN 0.500 nan 8.290 nan 0.000 0.530 147 D N 0.107 120.489 120.400 -0.030 0.000 2.216 147 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 147 D C 1.151 177.378 176.300 -0.122 0.000 0.960 147 D CA 0.932 54.895 54.000 -0.062 0.000 0.861 147 D CB 0.318 41.069 40.800 -0.082 0.000 0.985 147 D HN 0.455 nan 8.370 nan 0.000 0.493 148 K N 0.533 120.800 120.400 -0.222 0.000 2.422 148 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 148 K C -0.411 176.103 176.600 -0.142 0.000 0.933 148 K CA -0.574 55.495 56.287 -0.362 0.000 0.798 148 K CB 3.025 34.922 32.500 -1.005 0.000 1.238 148 K HN -0.045 nan 8.250 nan 0.000 0.428 149 I N -1.910 118.694 120.570 0.057 0.000 2.957 149 I HA 0.764 4.933 4.170 -0.000 0.000 0.310 149 I C -0.021 176.196 176.117 0.167 0.000 1.063 149 I CA -0.876 60.552 61.300 0.213 0.000 1.033 149 I CB 2.116 40.220 38.000 0.175 0.000 1.230 149 I HN 0.595 nan 8.210 nan 0.000 0.447 150 G N 0.887 109.580 108.800 -0.179 0.000 2.705 150 G HA2 0.725 4.685 3.960 -0.000 0.000 0.299 150 G HA3 0.725 4.685 3.960 -0.000 0.000 0.299 150 G C -0.798 174.002 174.900 -0.167 0.000 1.315 150 G CA -0.449 44.217 45.100 -0.724 0.000 1.045 150 G HN 1.178 nan 8.290 nan 0.000 0.517 151 C N -3.113 116.171 119.300 -0.027 0.000 3.340 151 C HA 0.875 5.335 4.460 -0.000 0.000 0.333 151 C C -1.366 173.849 174.990 0.375 0.000 1.464 151 C CA -1.440 57.702 59.018 0.208 0.000 1.337 151 C CB 0.951 28.793 27.740 0.170 0.000 1.740 151 C HN 0.791 nan 8.230 nan 0.000 0.450 152 F N 1.186 121.256 119.950 0.201 0.000 2.579 152 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 152 F C -0.237 175.706 175.800 0.239 0.000 1.162 152 F CA -0.214 57.924 58.000 0.230 0.000 0.946 152 F CB 1.431 40.562 39.000 0.218 0.000 1.211 152 F HN 1.139 nan 8.300 nan 0.000 0.447 153 A N 7.023 129.798 122.820 -0.075 0.000 2.664 153 A HA 0.542 4.862 4.320 -0.000 0.000 0.338 153 A C -0.733 176.862 177.584 0.019 0.000 1.280 153 A CA -0.290 51.777 52.037 0.050 0.000 0.809 153 A CB 0.576 19.653 19.000 0.127 0.000 1.114 153 A HN 0.882 nan 8.150 nan 0.000 0.479 154 L N 1.603 122.822 121.223 -0.007 0.000 2.519 154 L HA 0.351 4.691 4.340 -0.000 0.000 0.194 154 L C 1.101 178.018 176.870 0.078 0.000 1.072 154 L CA 1.320 56.140 54.840 -0.032 0.000 0.845 154 L CB -0.224 41.707 42.059 -0.214 0.000 1.138 154 L HN 0.401 nan 8.230 nan 0.000 0.487 155 S N 0.659 116.459 115.700 0.166 0.000 2.584 155 S HA 0.259 4.728 4.470 -0.000 0.000 0.270 155 S C -0.182 174.536 174.600 0.196 0.000 1.346 155 S CA -0.277 58.056 58.200 0.222 0.000 1.018 155 S CB 0.412 63.836 63.200 0.374 0.000 0.899 155 S HN 0.306 nan 8.310 nan 0.000 0.542 156 E N 0.597 120.908 120.200 0.186 0.000 2.392 156 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 156 E C -2.095 174.581 176.600 0.127 0.000 0.924 156 E CA -2.156 54.318 56.400 0.123 0.000 0.784 156 E CB 1.200 30.957 29.700 0.095 0.000 1.292 156 E HN 0.173 nan 8.360 nan 0.000 0.447 157 P HA -0.153 nan 4.420 nan 0.000 0.216 157 P C 0.982 178.351 177.300 0.115 0.000 1.150 157 P CA 1.381 64.508 63.100 0.046 0.000 0.843 157 P CB 0.170 31.868 31.700 -0.004 0.000 0.787 158 G N -1.790 107.068 108.800 0.096 0.000 2.887 158 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.211 158 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.211 158 G C 0.200 175.160 174.900 0.101 0.000 1.152 158 G CA -0.114 45.041 45.100 0.090 0.000 0.769 158 G HN 0.348 nan 8.290 nan 0.000 0.541 159 N N -0.422 118.351 118.700 0.122 0.000 2.425 159 N HA 0.399 5.139 4.740 -0.000 0.000 0.289 159 N C 0.249 175.850 175.510 0.153 0.000 1.074 159 N CA -0.135 52.985 53.050 0.118 0.000 0.905 159 N CB 1.656 40.197 38.487 0.090 0.000 1.586 159 N HN -0.038 nan 8.380 nan 0.000 0.490 160 G N 0.738 109.623 108.800 0.141 0.000 2.639 160 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.201 160 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.201 160 G C 0.876 175.831 174.900 0.091 0.000 1.260 160 G CA 0.149 45.332 45.100 0.138 0.000 0.749 160 G HN 0.460 nan 8.290 nan 0.000 0.611 161 S N 0.824 116.564 115.700 0.067 0.000 2.370 161 S HA -0.079 4.390 4.470 -0.000 0.000 0.226 161 S C 1.114 175.756 174.600 0.070 0.000 1.033 161 S CA 1.128 59.361 58.200 0.055 0.000 1.011 161 S CB -0.180 63.044 63.200 0.040 0.000 0.852 161 S HN 0.377 nan 8.310 nan 0.000 0.457 162 D N 1.252 121.696 120.400 0.073 0.000 2.608 162 D HA 0.446 5.086 4.640 -0.000 0.000 0.224 162 D C 0.909 177.267 176.300 0.097 0.000 1.123 162 D CA 0.005 54.050 54.000 0.076 0.000 1.030 162 D CB 0.182 41.016 40.800 0.056 0.000 1.093 162 D HN 0.189 nan 8.370 nan 0.000 0.497 163 A N 1.923 124.823 122.820 0.132 0.000 1.877 163 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 163 A C 2.142 179.835 177.584 0.181 0.000 1.186 163 A CA 1.508 53.627 52.037 0.137 0.000 0.620 163 A CB -0.792 18.267 19.000 0.098 0.000 0.822 163 A HN 0.501 nan 8.150 nan 0.000 0.443 164 G N -0.873 108.086 108.800 0.266 0.000 2.535 164 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 164 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 164 G C 1.113 176.028 174.900 0.025 0.000 1.122 164 G CA 0.909 46.072 45.100 0.105 0.000 0.769 164 G HN 0.889 nan 8.290 nan 0.000 0.549 165 A N 0.219 123.064 122.820 0.041 0.000 2.359 165 A HA 0.697 5.017 4.320 -0.000 0.000 0.240 165 A C 1.376 178.985 177.584 0.040 0.000 1.306 165 A CA 0.433 52.487 52.037 0.028 0.000 0.898 165 A CB -0.465 18.553 19.000 0.030 0.000 0.956 165 A HN 0.710 nan 8.150 nan 0.000 0.497 166 A N 0.724 123.574 122.820 0.051 0.000 2.561 166 A HA 0.335 4.654 4.320 -0.000 0.000 0.251 166 A C 1.402 179.007 177.584 0.036 0.000 1.062 166 A CA 0.588 52.655 52.037 0.051 0.000 0.761 166 A CB -0.041 18.996 19.000 0.063 0.000 0.986 166 A HN 1.048 nan 8.150 nan 0.000 0.510 167 S N 1.673 117.393 115.700 0.034 0.000 2.517 167 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 167 S C 0.784 175.393 174.600 0.016 0.000 0.991 167 S CA 0.433 58.648 58.200 0.024 0.000 0.906 167 S CB -0.334 62.882 63.200 0.027 0.000 0.789 167 S HN 0.657 nan 8.310 nan 0.000 0.513 168 T N 4.267 118.829 114.554 0.012 0.000 2.908 168 T HA 0.316 4.666 4.350 -0.000 0.000 0.301 168 T C 0.381 175.057 174.700 -0.041 0.000 1.019 168 T CA 0.636 62.723 62.100 -0.021 0.000 1.152 168 T CB 0.454 69.292 68.868 -0.050 0.000 0.966 168 T HN 0.636 nan 8.240 nan 0.000 0.540 169 T N -0.425 114.092 114.554 -0.062 0.000 2.912 169 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 169 T C -0.679 173.953 174.700 -0.114 0.000 1.030 169 T CA -1.141 60.929 62.100 -0.050 0.000 1.020 169 T CB 1.940 70.799 68.868 -0.015 0.000 1.056 169 T HN 0.627 nan 8.240 nan 0.000 0.480 170 A N 2.316 125.088 122.820 -0.079 0.000 2.363 170 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 170 A C -0.041 177.629 177.584 0.144 0.000 1.237 170 A CA -0.894 51.060 52.037 -0.138 0.000 0.773 170 A CB 0.697 19.402 19.000 -0.492 0.000 1.153 170 A HN 0.915 nan 8.150 nan 0.000 0.473 171 R N 2.761 123.342 120.500 0.135 0.000 2.221 171 R HA 0.575 4.915 4.340 -0.000 0.000 0.327 171 R C 0.036 176.416 176.300 0.134 0.000 1.033 171 R CA -0.175 56.010 56.100 0.143 0.000 0.887 171 R CB 0.881 31.209 30.300 0.046 0.000 1.057 171 R HN 0.777 nan 8.270 nan 0.000 0.455 172 A N 3.688 126.523 122.820 0.025 0.000 2.395 172 A HA 0.361 4.681 4.320 -0.000 0.000 0.286 172 A C -0.046 177.378 177.584 -0.265 0.000 1.193 172 A CA 0.117 51.896 52.037 -0.430 0.000 0.852 172 A CB 0.263 18.901 19.000 -0.604 0.000 1.118 172 A HN 0.893 nan 8.150 nan 0.000 0.524 173 E N 2.352 122.387 120.200 -0.274 0.000 2.593 173 E HA 0.529 4.879 4.350 -0.000 0.000 0.232 173 E C 0.828 177.325 176.600 -0.172 0.000 1.026 173 E CA 0.321 56.624 56.400 -0.161 0.000 0.772 173 E CB -0.003 29.638 29.700 -0.097 0.000 1.310 173 E HN 2.638 nan 8.360 nan 0.000 0.413 174 G N 1.394 110.093 108.800 -0.169 0.000 2.536 174 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 174 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 174 G C 0.547 175.331 174.900 -0.193 0.000 1.152 174 G CA 0.237 45.251 45.100 -0.144 0.000 0.970 174 G HN 0.645 nan 8.290 nan 0.000 0.549 175 D N 1.449 121.759 120.400 -0.149 0.000 2.460 175 D HA 0.478 5.118 4.640 -0.000 0.000 0.229 175 D C 0.918 177.119 176.300 -0.165 0.000 1.170 175 D CA 0.988 54.897 54.000 -0.151 0.000 0.827 175 D CB -0.007 40.748 40.800 -0.075 0.000 0.973 175 D HN 0.742 nan 8.370 nan 0.000 0.496 176 S N -1.731 113.830 115.700 -0.232 0.000 2.667 176 S HA 0.696 5.166 4.470 -0.000 0.000 0.292 176 S C -0.934 173.437 174.600 -0.381 0.000 1.126 176 S CA -1.042 57.047 58.200 -0.184 0.000 0.881 176 S CB 1.256 64.416 63.200 -0.068 0.000 1.132 176 S HN 0.091 nan 8.310 nan 0.000 0.492 177 W N 0.397 121.653 121.300 -0.073 0.000 2.573 177 W HA 0.664 5.324 4.660 -0.000 0.000 0.326 177 W C -1.031 175.384 176.519 -0.173 0.000 1.049 177 W CA -0.785 56.464 57.345 -0.161 0.000 1.220 177 W CB 1.843 31.109 29.460 -0.323 0.000 1.373 177 W HN 0.528 nan 8.180 nan 0.000 0.507 178 V N 4.726 124.678 119.914 0.064 0.000 2.398 178 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 178 V C -0.502 175.558 176.094 -0.056 0.000 1.026 178 V CA -0.886 61.416 62.300 0.003 0.000 0.868 178 V CB 1.072 32.895 31.823 0.001 0.000 0.982 178 V HN 0.264 nan 8.190 nan 0.000 0.443 179 L N 5.185 126.356 121.223 -0.088 0.000 2.329 179 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 179 L C -0.052 176.789 176.870 -0.049 0.000 1.014 179 L CA -0.018 54.706 54.840 -0.192 0.000 0.814 179 L CB 1.735 43.547 42.059 -0.412 0.000 1.257 179 L HN 0.578 nan 8.230 nan 0.000 0.424 180 N N 1.954 120.616 118.700 -0.064 0.000 2.397 180 N HA 0.796 5.536 4.740 -0.000 0.000 0.291 180 N C -0.552 174.978 175.510 0.035 0.000 1.065 180 N CA -0.222 52.848 53.050 0.033 0.000 0.884 180 N CB 2.658 41.157 38.487 0.019 0.000 1.551 180 N HN 0.758 nan 8.380 nan 0.000 0.487 181 G N 0.157 109.030 108.800 0.121 0.000 2.359 181 G HA2 0.053 4.013 3.960 -0.000 0.000 0.314 181 G HA3 0.053 4.013 3.960 -0.000 0.000 0.314 181 G C -1.639 173.379 174.900 0.197 0.000 1.364 181 G CA -0.738 44.428 45.100 0.110 0.000 0.978 181 G HN 0.300 nan 8.290 nan 0.000 0.615 182 T N 1.938 116.571 114.554 0.131 0.000 2.786 182 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 182 T C -0.186 174.584 174.700 0.117 0.000 0.992 182 T CA -0.686 61.485 62.100 0.119 0.000 0.954 182 T CB 1.381 70.275 68.868 0.043 0.000 0.934 182 T HN 0.470 nan 8.240 nan 0.000 0.440 183 K N 1.921 122.416 120.400 0.159 0.000 2.110 183 K HA 0.847 5.167 4.320 -0.000 0.000 0.263 183 K C -0.255 176.381 176.600 0.060 0.000 0.975 183 K CA -0.704 55.664 56.287 0.134 0.000 0.895 183 K CB 1.891 34.512 32.500 0.201 0.000 1.060 183 K HN 0.673 nan 8.250 nan 0.000 0.448 184 A N 0.520 123.365 122.820 0.042 0.000 2.384 184 A HA 0.669 4.989 4.320 -0.000 0.000 0.312 184 A C -1.106 176.506 177.584 0.046 0.000 1.113 184 A CA -0.749 51.200 52.037 -0.146 0.000 0.779 184 A CB 0.290 19.052 19.000 -0.396 0.000 1.307 184 A HN 0.859 nan 8.150 nan 0.000 0.436 185 W N -0.037 121.344 121.300 0.135 0.000 4.435 185 W HA -0.147 4.513 4.660 -0.000 0.000 0.351 185 W C -0.148 176.480 176.519 0.183 0.000 1.319 185 W CA -0.385 57.051 57.345 0.153 0.000 0.791 185 W CB -1.604 27.948 29.460 0.153 0.000 2.419 185 W HN 0.402 nan 8.180 nan 0.000 1.406 186 I N 1.195 121.952 120.570 0.312 0.000 2.347 186 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 186 I C 1.279 177.569 176.117 0.288 0.000 1.090 186 I CA -0.093 61.382 61.300 0.291 0.000 1.314 186 I CB -0.502 37.631 38.000 0.221 0.000 1.423 186 I HN -0.142 nan 8.210 nan 0.000 0.503 187 T N 7.629 122.366 114.554 0.304 0.000 2.902 187 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 187 T C 0.966 175.811 174.700 0.242 0.000 1.012 187 T CA 0.241 62.508 62.100 0.277 0.000 1.151 187 T CB 0.036 69.063 68.868 0.265 0.000 0.946 187 T HN 0.615 nan 8.240 nan 0.000 0.542 188 N N 0.245 119.085 118.700 0.234 0.000 2.979 188 N HA -0.215 4.524 4.740 -0.000 0.000 0.234 188 N C 1.234 176.828 175.510 0.140 0.000 0.938 188 N CA 0.945 54.106 53.050 0.185 0.000 0.961 188 N CB -1.537 37.055 38.487 0.175 0.000 1.089 188 N HN 0.734 nan 8.380 nan 0.000 0.576 189 A N -0.505 122.428 122.820 0.190 0.000 1.917 189 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 189 A C 1.794 179.407 177.584 0.049 0.000 1.182 189 A CA 1.868 53.987 52.037 0.138 0.000 0.633 189 A CB -0.705 18.415 19.000 0.200 0.000 0.819 189 A HN 0.469 nan 8.150 nan 0.000 0.448 190 W N -0.717 120.553 121.300 -0.051 0.000 3.256 190 W HA 0.306 4.966 4.660 -0.000 0.000 0.269 190 W C 1.228 177.642 176.519 -0.176 0.000 1.310 190 W CA 0.867 58.157 57.345 -0.092 0.000 1.673 190 W CB 0.252 29.669 29.460 -0.073 0.000 1.115 190 W HN 0.398 nan 8.180 nan 0.000 0.686 191 E N -0.904 119.257 120.200 -0.066 0.000 2.606 191 E HA 0.250 4.600 4.350 -0.000 0.000 0.224 191 E C 0.756 177.284 176.600 -0.120 0.000 0.930 191 E CA -0.041 56.211 56.400 -0.246 0.000 1.125 191 E CB 0.127 29.375 29.700 -0.753 0.000 1.123 191 E HN -0.054 nan 8.360 nan 0.000 0.522 192 A N 0.396 123.191 122.820 -0.043 0.000 2.371 192 A HA 0.388 4.707 4.320 -0.000 0.000 0.257 192 A C 0.802 178.407 177.584 0.035 0.000 1.089 192 A CA -0.167 51.877 52.037 0.012 0.000 0.794 192 A CB 0.643 19.658 19.000 0.025 0.000 1.029 192 A HN 0.077 nan 8.150 nan 0.000 0.488 193 S N -0.154 115.629 115.700 0.137 0.000 2.539 193 S HA 0.532 5.002 4.470 -0.000 0.000 0.221 193 S C 0.252 175.044 174.600 0.320 0.000 0.987 193 S CA 0.525 58.838 58.200 0.189 0.000 0.929 193 S CB 0.046 63.314 63.200 0.113 0.000 0.832 193 S HN 1.450 nan 8.310 nan 0.000 0.492 194 A N 0.772 123.731 122.820 0.231 0.000 2.594 194 A HA 0.804 5.124 4.320 -0.000 0.000 0.296 194 A C -1.506 176.140 177.584 0.102 0.000 1.056 194 A CA -0.381 51.809 52.037 0.255 0.000 0.693 194 A CB 0.668 19.871 19.000 0.338 0.000 1.278 194 A HN 0.387 nan 8.150 nan 0.000 0.408 195 A N 0.520 123.461 122.820 0.201 0.000 2.435 195 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 195 A C -0.975 176.665 177.584 0.093 0.000 1.064 195 A CA -0.512 51.629 52.037 0.173 0.000 0.727 195 A CB 1.515 20.607 19.000 0.152 0.000 1.284 195 A HN 1.594 nan 8.150 nan 0.000 0.415 196 V N 2.472 122.426 119.914 0.068 0.000 2.368 196 V HA 0.378 4.498 4.120 -0.000 0.000 0.266 196 V C -0.266 175.591 176.094 -0.395 0.000 1.045 196 V CA -0.243 61.916 62.300 -0.236 0.000 0.899 196 V CB 0.828 32.533 31.823 -0.196 0.000 1.006 196 V HN 0.589 nan 8.190 nan 0.000 0.470 197 V N 5.995 125.639 119.914 -0.451 0.000 2.459 197 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 197 V C -0.505 175.282 176.094 -0.512 0.000 1.029 197 V CA -0.578 61.519 62.300 -0.339 0.000 0.874 197 V CB 1.616 33.325 31.823 -0.190 0.000 0.985 197 V HN 0.640 nan 8.190 nan 0.000 0.438 198 F N 3.159 122.989 119.950 -0.200 0.000 2.415 198 F HA 0.812 5.339 4.527 -0.000 0.000 0.348 198 F C 0.502 176.247 175.800 -0.092 0.000 1.119 198 F CA -0.255 57.641 58.000 -0.173 0.000 1.069 198 F CB 1.712 40.583 39.000 -0.215 0.000 1.124 198 F HN 0.616 nan 8.300 nan 0.000 0.472 199 A N 1.564 124.453 122.820 0.115 0.000 2.566 199 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 199 A C -0.863 176.770 177.584 0.081 0.000 1.112 199 A CA -0.830 51.246 52.037 0.064 0.000 0.707 199 A CB 1.513 20.484 19.000 -0.049 0.000 1.302 199 A HN 0.522 nan 8.150 nan 0.000 0.409 200 S N 0.483 116.208 115.700 0.041 0.000 2.505 200 S HA 0.556 5.026 4.470 -0.000 0.000 0.276 200 S C 0.507 175.137 174.600 0.050 0.000 1.274 200 S CA 0.443 58.666 58.200 0.038 0.000 1.053 200 S CB -0.255 62.959 63.200 0.024 0.000 0.919 200 S HN 1.224 nan 8.310 nan 0.000 0.490 209 S N 0.125 115.806 115.700 -0.032 0.000 2.524 209 S HA 0.524 4.994 4.470 -0.000 0.000 0.216 209 S C 0.866 175.466 174.600 -0.001 0.000 0.987 209 S CA 0.456 58.647 58.200 -0.014 0.000 0.909 209 S CB -0.288 62.899 63.200 -0.021 0.000 0.781 209 S HN 0.540 nan 8.310 nan 0.000 0.521 210 I N 1.798 122.372 120.570 0.005 0.000 2.437 210 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 210 I C -0.422 175.665 176.117 -0.050 0.000 0.984 210 I CA -0.561 60.754 61.300 0.023 0.000 1.214 210 I CB 2.061 40.120 38.000 0.098 0.000 1.365 210 I HN -0.009 nan 8.210 nan 0.000 0.469 211 S N 3.223 118.839 115.700 -0.139 0.000 2.599 211 S HA 0.770 5.239 4.470 -0.000 0.000 0.294 211 S C -0.589 173.607 174.600 -0.673 0.000 1.094 211 S CA -0.679 57.247 58.200 -0.457 0.000 0.931 211 S CB 2.084 64.852 63.200 -0.720 0.000 1.093 211 S HN 0.694 nan 8.310 nan 0.000 0.488 212 A N 1.561 123.817 122.820 -0.940 0.000 2.305 212 A HA 0.844 5.164 4.320 -0.000 0.000 0.322 212 A C -1.298 175.489 177.584 -1.328 0.000 1.187 212 A CA -0.358 51.007 52.037 -1.120 0.000 0.825 212 A CB -0.007 18.451 19.000 -0.903 0.000 1.164 212 A HN 0.571 nan 8.150 nan 0.000 0.498 213 F N 0.907 120.448 119.950 -0.681 0.000 2.565 213 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 213 F C -0.216 175.258 175.800 -0.543 0.000 1.091 213 F CA -0.560 57.100 58.000 -0.567 0.000 0.915 213 F CB 2.055 40.741 39.000 -0.523 0.000 1.208 213 F HN 0.341 nan 8.300 nan 0.000 0.453 214 L N 4.056 125.040 121.223 -0.399 0.000 2.261 214 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 214 L C -0.853 175.773 176.870 -0.406 0.000 1.059 214 L CA -0.637 53.747 54.840 -0.759 0.000 0.816 214 L CB 0.781 41.868 42.059 -1.620 0.000 1.191 214 L HN 0.313 nan 8.230 nan 0.000 0.431 215 V N 5.140 124.989 119.914 -0.108 0.000 2.448 215 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 215 V C -2.074 174.247 176.094 0.380 0.000 1.025 215 V CA -1.651 60.760 62.300 0.186 0.000 0.859 215 V CB 1.853 33.802 31.823 0.210 0.000 0.988 215 V HN 0.545 nan 8.190 nan 0.000 0.431 216 P HA 0.538 nan 4.420 nan 0.000 0.279 216 P C -1.092 176.329 177.300 0.202 0.000 1.252 216 P CA -0.687 62.641 63.100 0.380 0.000 0.811 216 P CB 1.115 32.974 31.700 0.264 0.000 1.035 217 M N 1.662 121.348 119.600 0.144 0.000 2.271 217 M HA 0.369 4.849 4.480 -0.000 0.000 0.285 217 M C -2.451 173.853 176.300 0.006 0.000 1.059 217 M CA -1.980 53.346 55.300 0.043 0.000 0.940 217 M CB 2.627 35.240 32.600 0.023 0.000 1.636 217 M HN 0.213 nan 8.290 nan 0.000 0.460 218 P HA 0.368 nan 4.420 nan 0.000 0.274 218 P C -0.719 176.566 177.300 -0.024 0.000 1.256 218 P CA -0.143 62.918 63.100 -0.064 0.000 0.795 218 P CB 1.203 32.850 31.700 -0.090 0.000 1.038 219 T N -0.663 113.868 114.554 -0.038 0.000 2.885 219 T HA 0.455 4.804 4.350 -0.000 0.000 0.322 219 T C -3.009 171.676 174.700 -0.026 0.000 1.387 219 T CA -1.409 60.689 62.100 -0.004 0.000 1.041 219 T CB 0.825 69.723 68.868 0.050 0.000 1.287 219 T HN 0.155 nan 8.240 nan 0.000 0.491 220 P HA 0.431 nan 4.420 nan 0.000 0.271 220 P C 0.761 178.058 177.300 -0.005 0.000 1.220 220 P CA 0.833 63.924 63.100 -0.014 0.000 0.768 220 P CB 0.503 32.202 31.700 -0.001 0.000 0.848 221 G N 1.592 110.377 108.800 -0.026 0.000 2.195 221 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 221 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 221 G C -0.530 174.323 174.900 -0.079 0.000 0.990 221 G CA -0.208 44.884 45.100 -0.013 0.000 0.639 221 G HN 0.599 nan 8.290 nan 0.000 0.514 222 L N 2.335 123.462 121.223 -0.161 0.000 2.325 222 L HA 0.852 5.192 4.340 -0.000 0.000 0.281 222 L C -0.204 176.497 176.870 -0.282 0.000 1.004 222 L CA -0.276 54.352 54.840 -0.352 0.000 0.823 222 L CB 1.951 43.779 42.059 -0.385 0.000 1.236 222 L HN 0.069 nan 8.230 nan 0.000 0.415 223 T N 5.572 119.948 114.554 -0.298 0.000 2.863 223 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 223 T C -0.375 174.161 174.700 -0.275 0.000 1.009 223 T CA -0.485 61.469 62.100 -0.242 0.000 0.989 223 T CB 1.353 70.126 68.868 -0.159 0.000 1.004 223 T HN 0.433 nan 8.240 nan 0.000 0.455 224 L N 2.000 123.040 121.223 -0.306 0.000 2.334 224 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 224 L C 1.285 178.109 176.870 -0.077 0.000 1.075 224 L CA -0.817 53.845 54.840 -0.297 0.000 0.804 224 L CB 0.791 42.428 42.059 -0.703 0.000 1.174 224 L HN 0.740 nan 8.230 nan 0.000 0.438 225 G N 1.332 110.155 108.800 0.038 0.000 2.634 225 G HA2 0.117 4.077 3.960 -0.000 0.000 0.255 225 G HA3 0.117 4.077 3.960 -0.000 0.000 0.255 225 G C -0.359 174.731 174.900 0.317 0.000 1.205 225 G CA -0.541 44.630 45.100 0.119 0.000 0.884 225 G HN 0.637 nan 8.290 nan 0.000 0.549 226 K N 0.218 120.734 120.400 0.194 0.000 2.527 226 K HA 0.011 4.331 4.320 -0.000 0.000 0.278 226 K C 0.351 176.981 176.600 0.051 0.000 0.981 226 K CA 0.252 56.616 56.287 0.128 0.000 1.009 226 K CB 0.252 32.769 32.500 0.028 0.000 0.895 226 K HN 0.340 nan 8.250 nan 0.000 0.493 227 K N 3.407 123.699 120.400 -0.180 0.000 2.451 227 K HA -0.023 4.297 4.320 -0.000 0.000 0.280 227 K C -0.126 176.423 176.600 -0.085 0.000 1.020 227 K CA 0.057 56.205 56.287 -0.231 0.000 1.008 227 K CB 0.459 32.671 32.500 -0.481 0.000 0.917 227 K HN 0.493 nan 8.250 nan 0.000 0.478 228 E N 2.082 122.287 120.200 0.008 0.000 2.373 228 E HA -0.047 4.303 4.350 -0.000 0.000 0.267 228 E C -0.510 176.134 176.600 0.073 0.000 1.032 228 E CA 0.006 56.445 56.400 0.066 0.000 0.889 228 E CB 0.701 30.508 29.700 0.177 0.000 0.984 228 E HN 0.399 nan 8.360 nan 0.000 0.425 229 D N 2.604 123.047 120.400 0.073 0.000 2.456 229 D HA 0.103 4.743 4.640 -0.000 0.000 0.219 229 D C -0.699 175.681 176.300 0.133 0.000 1.126 229 D CA -0.282 53.774 54.000 0.094 0.000 0.890 229 D CB 0.129 40.949 40.800 0.032 0.000 1.025 229 D HN 0.090 nan 8.370 nan 0.000 0.511 230 K N 2.642 123.136 120.400 0.157 0.000 2.098 230 K HA 0.181 4.500 4.320 -0.000 0.000 0.258 230 K C 0.980 177.604 176.600 0.040 0.000 0.973 230 K CA -0.924 55.418 56.287 0.092 0.000 0.898 230 K CB 2.087 34.632 32.500 0.075 0.000 1.057 230 K HN 0.216 nan 8.250 nan 0.000 0.447 231 L N 0.929 122.149 121.223 -0.004 0.000 2.083 231 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 231 L C 0.652 177.479 176.870 -0.071 0.000 1.083 231 L CA 2.027 56.843 54.840 -0.040 0.000 0.752 231 L CB -0.290 41.730 42.059 -0.065 0.000 0.899 231 L HN 0.826 nan 8.230 nan 0.000 0.433 232 G N -2.431 106.321 108.800 -0.079 0.000 2.782 232 G HA2 0.380 4.340 3.960 -0.000 0.000 0.304 232 G HA3 0.380 4.340 3.960 -0.000 0.000 0.304 232 G C -0.127 174.728 174.900 -0.073 0.000 1.315 232 G CA -0.322 44.723 45.100 -0.091 0.000 0.791 232 G HN 0.692 nan 8.290 nan 0.000 0.519 233 I N -1.886 118.649 120.570 -0.059 0.000 3.906 233 I HA -0.291 3.878 4.170 -0.000 0.000 0.126 233 I C 1.105 177.219 176.117 -0.005 0.000 1.081 233 I CA 0.821 62.112 61.300 -0.016 0.000 2.733 233 I CB -1.003 37.013 38.000 0.025 0.000 1.518 233 I HN 0.520 nan 8.210 nan 0.000 0.341 234 R N 1.814 122.267 120.500 -0.078 0.000 2.280 234 R HA 0.050 4.390 4.340 -0.000 0.000 0.207 234 R C 2.226 178.517 176.300 -0.015 0.000 1.043 234 R CA 1.000 57.028 56.100 -0.121 0.000 1.006 234 R CB -0.159 29.851 30.300 -0.482 0.000 0.885 234 R HN 0.776 nan 8.270 nan 0.000 0.467 235 G N 0.743 109.549 108.800 0.010 0.000 2.551 235 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.216 235 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.216 235 G C 0.524 175.529 174.900 0.175 0.000 1.137 235 G CA 0.113 45.252 45.100 0.066 0.000 0.798 235 G HN 0.344 nan 8.290 nan 0.000 0.536 236 S N 0.548 116.352 115.700 0.174 0.000 2.580 236 S HA 0.477 4.946 4.470 -0.000 0.000 0.274 236 S C 0.358 175.103 174.600 0.242 0.000 1.329 236 S CA 0.046 58.403 58.200 0.262 0.000 1.036 236 S CB 1.484 64.823 63.200 0.232 0.000 0.919 236 S HN 0.520 nan 8.310 nan 0.000 0.515 237 S N 2.015 117.871 115.700 0.260 0.000 2.562 237 S HA 0.645 5.115 4.470 -0.000 0.000 0.275 237 S C -0.422 174.315 174.600 0.229 0.000 1.281 237 S CA -0.657 57.657 58.200 0.190 0.000 1.045 237 S CB 0.716 64.023 63.200 0.177 0.000 0.962 237 S HN 0.834 nan 8.310 nan 0.000 0.503 238 T N 1.665 116.345 114.554 0.210 0.000 2.928 238 T HA 0.813 5.163 4.350 -0.000 0.000 0.296 238 T C -0.526 174.306 174.700 0.219 0.000 1.000 238 T CA -0.450 61.804 62.100 0.258 0.000 0.989 238 T CB 1.320 70.373 68.868 0.309 0.000 1.005 238 T HN 1.280 nan 8.240 nan 0.000 0.442 239 A N 3.032 125.989 122.820 0.229 0.000 2.586 239 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 239 A C -1.406 176.235 177.584 0.095 0.000 1.086 239 A CA -1.075 51.072 52.037 0.184 0.000 0.665 239 A CB 0.942 20.195 19.000 0.423 0.000 1.279 239 A HN 0.593 nan 8.150 nan 0.000 0.423 240 N N -0.209 118.503 118.700 0.020 0.000 2.525 240 N HA 0.512 5.252 4.740 -0.000 0.000 0.271 240 N C -1.093 174.400 175.510 -0.028 0.000 1.194 240 N CA -0.060 52.974 53.050 -0.027 0.000 0.964 240 N CB 0.560 39.006 38.487 -0.068 0.000 1.126 240 N HN 0.425 nan 8.380 nan 0.000 0.452 241 L N 2.480 123.687 121.223 -0.027 0.000 2.280 241 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 241 L C -0.253 176.517 176.870 -0.167 0.000 1.023 241 L CA -0.145 54.607 54.840 -0.146 0.000 0.819 241 L CB 0.617 42.643 42.059 -0.055 0.000 1.212 241 L HN 0.425 nan 8.230 nan 0.000 0.420 242 I N 4.208 124.599 120.570 -0.299 0.000 2.354 242 I HA 0.333 4.502 4.170 -0.000 0.000 0.286 242 I C -0.732 175.209 176.117 -0.293 0.000 1.007 242 I CA -0.215 60.983 61.300 -0.171 0.000 1.167 242 I CB 0.591 38.524 38.000 -0.111 0.000 1.320 242 I HN 0.292 nan 8.210 nan 0.000 0.458 243 F N 4.685 124.614 119.950 -0.034 0.000 2.415 243 F HA 0.432 4.958 4.527 -0.000 0.000 0.348 243 F C 0.532 176.313 175.800 -0.031 0.000 1.119 243 F CA -0.493 57.485 58.000 -0.037 0.000 1.069 243 F CB 1.241 40.213 39.000 -0.046 0.000 1.124 243 F HN 0.425 nan 8.300 nan 0.000 0.472 244 E N 3.867 124.136 120.200 0.115 0.000 2.460 244 E HA 0.136 4.486 4.350 -0.000 0.000 0.249 244 E C -1.142 175.492 176.600 0.056 0.000 0.962 244 E CA -0.433 56.005 56.400 0.063 0.000 0.787 244 E CB 0.440 30.152 29.700 0.021 0.000 1.341 244 E HN 0.670 nan 8.360 nan 0.000 0.407 245 D N 1.864 122.299 120.400 0.058 0.000 2.708 245 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 245 D C -0.381 175.951 176.300 0.053 0.000 1.146 245 D CA 0.657 54.682 54.000 0.041 0.000 0.662 245 D CB -1.831 38.982 40.800 0.022 0.000 1.059 245 D HN 0.299 nan 8.370 nan 0.000 0.428 246 C N 1.422 120.780 119.300 0.098 0.000 2.540 246 C HA 0.317 4.777 4.460 -0.000 0.000 0.377 246 C C 0.989 176.028 174.990 0.082 0.000 1.274 246 C CA -0.588 58.505 59.018 0.125 0.000 1.718 246 C CB -0.509 27.414 27.740 0.305 0.000 2.391 246 C HN 0.249 nan 8.230 nan 0.000 0.565 247 R N 5.756 126.294 120.500 0.063 0.000 2.349 247 R HA 0.757 5.097 4.340 -0.000 0.000 0.299 247 R C -0.355 175.991 176.300 0.077 0.000 1.027 247 R CA -0.404 55.727 56.100 0.052 0.000 0.958 247 R CB 0.710 31.031 30.300 0.034 0.000 1.047 247 R HN 0.904 nan 8.270 nan 0.000 0.468 248 I N 0.452 121.079 120.570 0.094 0.000 2.969 248 I HA 0.630 4.800 4.170 -0.000 0.000 0.307 248 I C -2.706 173.513 176.117 0.170 0.000 1.149 248 I CA -3.291 58.092 61.300 0.139 0.000 1.008 248 I CB 2.605 40.688 38.000 0.138 0.000 1.232 248 I HN 0.457 nan 8.210 nan 0.000 0.435 249 P HA 0.103 nan 4.420 nan 0.000 0.272 249 P C 0.093 177.556 177.300 0.272 0.000 1.223 249 P CA -0.276 62.928 63.100 0.174 0.000 0.784 249 P CB 0.766 32.567 31.700 0.168 0.000 0.923 250 K N 1.593 122.078 120.400 0.141 0.000 2.127 250 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 250 K C 0.918 177.749 176.600 0.384 0.000 1.047 250 K CA 2.010 58.395 56.287 0.163 0.000 0.927 250 K CB -0.710 31.773 32.500 -0.028 0.000 0.716 250 K HN 0.616 nan 8.250 nan 0.000 0.450 251 D N -1.107 119.444 120.400 0.250 0.000 2.328 251 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 251 D C 1.011 177.427 176.300 0.193 0.000 1.066 251 D CA 0.160 54.286 54.000 0.209 0.000 0.861 251 D CB 0.082 40.975 40.800 0.156 0.000 0.912 251 D HN -0.173 nan 8.370 nan 0.000 0.521 252 S N 0.016 115.862 115.700 0.245 0.000 2.481 252 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 252 S C 1.037 175.628 174.600 -0.016 0.000 0.996 252 S CA -0.423 57.849 58.200 0.121 0.000 0.942 252 S CB -0.221 63.093 63.200 0.190 0.000 0.768 252 S HN 0.439 nan 8.310 nan 0.000 0.520 253 I N 2.523 123.114 120.570 0.035 0.000 2.618 253 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 253 I C -0.478 175.451 176.117 -0.314 0.000 1.146 253 I CA -0.308 60.806 61.300 -0.310 0.000 1.425 253 I CB 0.502 38.354 38.000 -0.246 0.000 1.383 253 I HN 0.053 nan 8.210 nan 0.000 0.562 254 L N 9.055 129.991 121.223 -0.477 0.000 2.275 254 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 254 L C 0.443 177.128 176.870 -0.307 0.000 1.046 254 L CA 0.915 55.549 54.840 -0.345 0.000 0.805 254 L CB 0.693 42.519 42.059 -0.388 0.000 1.193 254 L HN 0.918 nan 8.230 nan 0.000 0.426 255 G N 4.112 112.819 108.800 -0.155 0.000 2.641 255 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.254 255 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.254 255 G C -0.372 174.449 174.900 -0.131 0.000 1.315 255 G CA -0.255 44.777 45.100 -0.113 0.000 0.907 255 G HN 0.715 nan 8.290 nan 0.000 0.572 256 E N 1.143 121.279 120.200 -0.106 0.000 2.318 256 E HA 0.449 4.798 4.350 -0.000 0.000 0.265 256 E C -2.118 174.409 176.600 -0.122 0.000 1.069 256 E CA -1.549 54.806 56.400 -0.074 0.000 0.893 256 E CB 0.472 30.153 29.700 -0.032 0.000 1.076 256 E HN 0.271 nan 8.360 nan 0.000 0.414 257 P HA 0.059 nan 4.420 nan 0.000 0.268 257 P C 0.691 177.946 177.300 -0.075 0.000 1.205 257 P CA 0.803 63.850 63.100 -0.088 0.000 0.771 257 P CB 0.421 32.147 31.700 0.044 0.000 0.858 258 G N 2.301 111.042 108.800 -0.099 0.000 2.225 258 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 258 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 258 G C 0.923 175.784 174.900 -0.064 0.000 0.988 258 G CA 0.315 45.379 45.100 -0.060 0.000 0.625 258 G HN 0.484 nan 8.290 nan 0.000 0.527 259 M N 1.297 120.828 119.600 -0.115 0.000 2.659 259 M HA 0.157 4.637 4.480 -0.000 0.000 0.243 259 M C 2.554 178.761 176.300 -0.154 0.000 1.111 259 M CA 1.145 56.361 55.300 -0.140 0.000 1.070 259 M CB -0.185 32.291 32.600 -0.207 0.000 1.525 259 M HN 0.344 nan 8.290 nan 0.000 0.517 260 G N 0.571 109.306 108.800 -0.109 0.000 2.476 260 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 260 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 260 G C 1.253 176.181 174.900 0.047 0.000 1.164 260 G CA 0.686 45.793 45.100 0.012 0.000 0.768 260 G HN 0.414 nan 8.290 nan 0.000 0.560 261 F N 2.532 122.421 119.950 -0.101 0.000 2.102 261 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 261 F C 3.007 178.726 175.800 -0.136 0.000 1.105 261 F CA 2.571 60.491 58.000 -0.134 0.000 1.239 261 F CB -0.347 38.594 39.000 -0.097 0.000 0.991 261 F HN 0.242 nan 8.300 nan 0.000 0.474 262 K N 0.594 120.974 120.400 -0.034 0.000 2.148 262 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 262 K C 1.966 178.446 176.600 -0.200 0.000 1.050 262 K CA 1.851 58.077 56.287 -0.102 0.000 0.942 262 K CB -1.459 31.029 32.500 -0.021 0.000 0.724 262 K HN 0.543 nan 8.250 nan 0.000 0.446 263 I N 0.396 120.784 120.570 -0.302 0.000 2.252 263 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 263 I C 3.027 179.097 176.117 -0.077 0.000 1.102 263 I CA 1.014 62.087 61.300 -0.379 0.000 1.385 263 I CB -0.226 37.464 38.000 -0.517 0.000 1.064 263 I HN 0.387 nan 8.210 nan 0.000 0.414 264 A N 0.804 123.484 122.820 -0.232 0.000 1.877 264 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 264 A C 2.328 179.744 177.584 -0.279 0.000 1.186 264 A CA 1.541 53.317 52.037 -0.436 0.000 0.620 264 A CB -0.444 17.928 19.000 -1.046 0.000 0.822 264 A HN 0.252 nan 8.150 nan 0.000 0.443 265 M N -0.395 118.950 119.600 -0.425 0.000 2.086 265 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 265 M C 2.220 178.420 176.300 -0.166 0.000 1.067 265 M CA 1.559 56.655 55.300 -0.340 0.000 1.116 265 M CB -1.657 30.695 32.600 -0.414 0.000 1.348 265 M HN 0.529 nan 8.290 nan 0.000 0.407 266 Q N -0.985 118.767 119.800 -0.080 0.000 2.224 266 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 266 Q C 1.881 177.907 176.000 0.043 0.000 0.970 266 Q CA 1.637 57.441 55.803 0.002 0.000 0.865 266 Q CB -0.176 28.656 28.738 0.156 0.000 0.922 266 Q HN 0.537 nan 8.270 nan 0.000 0.445 267 T N 0.977 115.570 114.554 0.066 0.000 2.851 267 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 267 T C 1.824 176.480 174.700 -0.073 0.000 1.043 267 T CA 0.572 62.703 62.100 0.051 0.000 1.140 267 T CB -0.045 68.910 68.868 0.145 0.000 0.872 267 T HN 0.168 nan 8.240 nan 0.000 0.446 268 L N 1.078 122.233 121.223 -0.114 0.000 2.141 268 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 268 L C 2.388 179.218 176.870 -0.067 0.000 1.094 268 L CA 0.981 55.737 54.840 -0.139 0.000 0.763 268 L CB -0.546 41.434 42.059 -0.131 0.000 0.908 268 L HN 0.171 nan 8.230 nan 0.000 0.437 269 D N -0.002 120.358 120.400 -0.066 0.000 2.123 269 D HA -0.225 4.414 4.640 -0.000 0.000 0.196 269 D C 2.273 178.686 176.300 0.188 0.000 0.992 269 D CA 1.561 55.533 54.000 -0.046 0.000 0.833 269 D CB -0.135 40.482 40.800 -0.305 0.000 0.954 269 D HN 0.354 nan 8.370 nan 0.000 0.455 270 M N 0.170 119.891 119.600 0.201 0.000 2.156 270 M HA -0.000 4.479 4.480 -0.000 0.000 0.264 270 M C 2.408 178.882 176.300 0.290 0.000 1.067 270 M CA 1.468 56.917 55.300 0.247 0.000 1.131 270 M CB -0.435 32.225 32.600 0.099 0.000 1.368 270 M HN 0.001 nan 8.290 nan 0.000 0.416 271 G N 0.512 109.385 108.800 0.121 0.000 2.442 271 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 271 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 271 G C 1.627 176.561 174.900 0.057 0.000 1.141 271 G CA 0.683 45.814 45.100 0.051 0.000 0.763 271 G HN 0.375 nan 8.290 nan 0.000 0.554 272 R N -0.175 120.360 120.500 0.059 0.000 2.127 272 R HA 0.015 4.354 4.340 -0.000 0.000 0.238 272 R C 2.480 178.840 176.300 0.100 0.000 1.134 272 R CA 1.089 57.225 56.100 0.060 0.000 0.975 272 R CB -0.327 30.004 30.300 0.052 0.000 0.865 272 R HN 0.422 nan 8.270 nan 0.000 0.447 273 I N -0.559 120.118 120.570 0.179 0.000 2.439 273 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 273 I C 2.448 178.614 176.117 0.081 0.000 1.139 273 I CA 1.177 62.588 61.300 0.186 0.000 1.438 273 I CB -0.469 37.727 38.000 0.326 0.000 1.085 273 I HN 0.290 nan 8.210 nan 0.000 0.427 274 G N 1.492 110.350 108.800 0.097 0.000 2.404 274 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 274 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 274 G C 1.564 176.424 174.900 -0.067 0.000 1.174 274 G CA 0.391 45.443 45.100 -0.080 0.000 0.780 274 G HN 0.142 nan 8.290 nan 0.000 0.537 275 I N 2.015 122.579 120.570 -0.010 0.000 2.315 275 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 275 I C 3.257 179.397 176.117 0.039 0.000 1.117 275 I CA 0.792 62.103 61.300 0.018 0.000 1.404 275 I CB -1.351 36.660 38.000 0.017 0.000 1.071 275 I HN 0.245 nan 8.210 nan 0.000 0.419 276 A N 0.709 123.548 122.820 0.032 0.000 1.884 276 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 276 A C 2.588 180.176 177.584 0.006 0.000 1.197 276 A CA 2.649 54.702 52.037 0.028 0.000 0.637 276 A CB -0.957 18.069 19.000 0.044 0.000 0.827 276 A HN 0.456 nan 8.150 nan 0.000 0.450 277 S N -0.924 114.763 115.700 -0.022 0.000 2.383 277 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 277 S C 2.087 176.663 174.600 -0.040 0.000 1.026 277 S CA 1.188 59.363 58.200 -0.042 0.000 0.981 277 S CB -0.297 62.825 63.200 -0.131 0.000 0.818 277 S HN 0.703 nan 8.310 nan 0.000 0.472 278 Q N 1.226 121.005 119.800 -0.035 0.000 2.050 278 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 278 Q C 2.288 178.291 176.000 0.006 0.000 0.980 278 Q CA 1.513 57.313 55.803 -0.005 0.000 0.840 278 Q CB -0.363 28.399 28.738 0.039 0.000 0.898 278 Q HN 0.553 nan 8.270 nan 0.000 0.424 279 A N 0.954 123.785 122.820 0.019 0.000 1.908 279 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 279 A C 2.103 179.682 177.584 -0.009 0.000 1.181 279 A CA 1.329 53.373 52.037 0.012 0.000 0.627 279 A CB -0.755 18.259 19.000 0.023 0.000 0.818 279 A HN 0.452 nan 8.150 nan 0.000 0.445 280 L N -0.755 120.459 121.223 -0.015 0.000 2.042 280 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 280 L C 2.855 179.709 176.870 -0.027 0.000 1.076 280 L CA 1.181 56.005 54.840 -0.027 0.000 0.749 280 L CB -0.982 41.060 42.059 -0.028 0.000 0.893 280 L HN 0.490 nan 8.230 nan 0.000 0.432 281 G N 0.435 109.221 108.800 -0.023 0.000 2.421 281 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 281 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 281 G C 1.589 176.450 174.900 -0.065 0.000 1.171 281 G CA 0.794 45.877 45.100 -0.029 0.000 0.775 281 G HN 0.283 nan 8.290 nan 0.000 0.543 282 I N 1.413 121.943 120.570 -0.066 0.000 2.179 282 I HA -0.168 4.001 4.170 -0.000 0.000 0.242 282 I C 3.300 179.340 176.117 -0.129 0.000 1.088 282 I CA 1.030 62.267 61.300 -0.105 0.000 1.357 282 I CB -0.240 37.740 38.000 -0.033 0.000 1.051 282 I HN 0.240 nan 8.210 nan 0.000 0.409 283 A N 0.109 122.891 122.820 -0.064 0.000 1.902 283 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 283 A C 2.250 179.798 177.584 -0.059 0.000 1.181 283 A CA 2.021 54.030 52.037 -0.046 0.000 0.623 283 A CB -0.648 18.338 19.000 -0.023 0.000 0.818 283 A HN 0.430 nan 8.150 nan 0.000 0.443 284 Q N -0.775 118.992 119.800 -0.055 0.000 2.084 284 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 284 Q C 2.140 178.117 176.000 -0.039 0.000 0.978 284 Q CA 2.484 58.267 55.803 -0.033 0.000 0.844 284 Q CB -0.783 27.950 28.738 -0.008 0.000 0.898 284 Q HN 0.554 nan 8.270 nan 0.000 0.426 285 T N -0.931 113.565 114.554 -0.097 0.000 2.821 285 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 285 T C 1.599 176.199 174.700 -0.167 0.000 1.046 285 T CA 1.355 63.391 62.100 -0.107 0.000 1.139 285 T CB -0.416 68.346 68.868 -0.177 0.000 0.871 285 T HN 0.432 nan 8.240 nan 0.000 0.454 286 A N 1.448 124.106 122.820 -0.271 0.000 1.865 286 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 286 A C 2.237 179.833 177.584 0.019 0.000 1.191 286 A CA 1.760 53.751 52.037 -0.076 0.000 0.623 286 A CB -1.077 17.901 19.000 -0.036 0.000 0.826 286 A HN 0.523 nan 8.150 nan 0.000 0.444 287 L N 0.334 121.559 121.223 0.004 0.000 2.012 287 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 287 L C 1.719 178.613 176.870 0.039 0.000 1.073 287 L CA 2.638 57.492 54.840 0.024 0.000 0.748 287 L CB -0.829 41.236 42.059 0.010 0.000 0.891 287 L HN 0.391 nan 8.230 nan 0.000 0.431 288 D N -1.046 119.376 120.400 0.037 0.000 2.104 288 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 288 D C 2.400 178.745 176.300 0.075 0.000 0.994 288 D CA 1.600 55.630 54.000 0.051 0.000 0.830 288 D CB -0.880 39.954 40.800 0.056 0.000 0.959 288 D HN 0.574 nan 8.370 nan 0.000 0.452 289 C N 1.293 120.650 119.300 0.096 0.000 2.393 289 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 289 C C 2.934 177.999 174.990 0.126 0.000 1.215 289 C CA 1.738 60.830 59.018 0.123 0.000 1.743 289 C CB -1.083 26.755 27.740 0.162 0.000 2.044 289 C HN 0.348 nan 8.230 nan 0.000 0.464 290 A N -0.363 122.519 122.820 0.104 0.000 1.902 290 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 290 A C 2.356 180.023 177.584 0.137 0.000 1.181 290 A CA 2.214 54.321 52.037 0.117 0.000 0.623 290 A CB -0.846 18.202 19.000 0.080 0.000 0.818 290 A HN 0.499 nan 8.150 nan 0.000 0.443 291 V N 0.601 120.573 119.914 0.097 0.000 2.270 291 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 291 V C 2.414 178.553 176.094 0.075 0.000 1.043 291 V CA 2.356 64.702 62.300 0.076 0.000 1.014 291 V CB -1.109 30.744 31.823 0.050 0.000 0.645 291 V HN 0.780 nan 8.190 nan 0.000 0.447 292 N N -0.749 117.999 118.700 0.081 0.000 2.094 292 N HA -0.274 4.466 4.740 -0.000 0.000 0.191 292 N C 1.850 177.406 175.510 0.077 0.000 1.023 292 N CA 2.031 55.121 53.050 0.067 0.000 0.857 292 N CB -0.341 38.189 38.487 0.071 0.000 1.013 292 N HN 0.561 nan 8.380 nan 0.000 0.426 293 Y N 0.486 120.797 120.300 0.020 0.000 2.133 293 Y HA -0.026 4.523 4.550 -0.000 0.000 0.287 293 Y C 2.283 178.193 175.900 0.018 0.000 1.134 293 Y CA 1.780 59.891 58.100 0.018 0.000 1.133 293 Y CB -0.755 37.718 38.460 0.021 0.000 0.987 293 Y HN 0.179 nan 8.280 nan 0.000 0.502 294 A N 0.097 122.973 122.820 0.093 0.000 2.019 294 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 294 A C 2.028 179.591 177.584 -0.035 0.000 1.164 294 A CA 1.766 53.821 52.037 0.030 0.000 0.644 294 A CB -0.525 18.530 19.000 0.093 0.000 0.805 294 A HN 0.568 nan 8.150 nan 0.000 0.449 295 E N 0.005 120.187 120.200 -0.031 0.000 2.208 295 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 295 E C 0.866 177.421 176.600 -0.075 0.000 0.988 295 E CA 0.812 57.190 56.400 -0.036 0.000 0.828 295 E CB -0.150 29.540 29.700 -0.016 0.000 0.763 295 E HN 0.652 nan 8.360 nan 0.000 0.478 296 N N 0.508 119.124 118.700 -0.140 0.000 2.227 296 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 296 N C 0.485 175.851 175.510 -0.240 0.000 1.142 296 N CA -0.054 52.900 53.050 -0.161 0.000 0.887 296 N CB 0.706 39.108 38.487 -0.142 0.000 1.022 296 N HN -0.082 nan 8.380 nan 0.000 0.500 297 R N 1.657 121.932 120.500 -0.375 0.000 2.298 297 R HA 0.223 4.563 4.340 -0.000 0.000 0.310 297 R C -0.259 175.941 176.300 -0.167 0.000 1.068 297 R CA 0.091 55.964 56.100 -0.379 0.000 0.957 297 R CB 0.219 30.130 30.300 -0.649 0.000 1.003 297 R HN -0.152 nan 8.270 nan 0.000 0.454 298 M N 3.060 122.593 119.600 -0.111 0.000 2.318 298 M HA 0.597 5.077 4.480 -0.000 0.000 0.347 298 M C -0.505 175.773 176.300 -0.037 0.000 1.175 298 M CA -0.732 54.534 55.300 -0.056 0.000 1.075 298 M CB 1.485 34.052 32.600 -0.054 0.000 1.614 298 M HN 0.753 nan 8.290 nan 0.000 0.456 299 A N 2.084 124.912 122.820 0.013 0.000 2.547 299 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 299 A C -0.769 176.907 177.584 0.154 0.000 1.056 299 A CA -0.663 51.381 52.037 0.013 0.000 0.688 299 A CB 0.633 19.721 19.000 0.147 0.000 1.282 299 A HN 0.816 nan 8.150 nan 0.000 0.400 300 F N 0.739 120.681 119.950 -0.013 0.000 3.067 300 F HA -0.183 4.343 4.527 -0.000 0.000 0.279 300 F C 1.625 177.416 175.800 -0.015 0.000 0.945 300 F CA 1.779 59.772 58.000 -0.013 0.000 0.948 300 F CB -1.285 37.707 39.000 -0.013 0.000 0.898 300 F HN 2.170 nan 8.300 nan 0.000 0.746 301 G N -1.523 107.319 108.800 0.070 0.000 2.141 301 G HA2 0.221 4.180 3.960 -0.000 0.000 0.242 301 G HA3 0.221 4.180 3.960 -0.000 0.000 0.242 301 G C 0.042 174.964 174.900 0.036 0.000 0.982 301 G CA 0.060 45.186 45.100 0.042 0.000 0.662 301 G HN 1.853 nan 8.290 nan 0.000 0.527 302 A N -1.178 121.668 122.820 0.043 0.000 2.586 302 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 302 A C -3.099 174.497 177.584 0.021 0.000 1.086 302 A CA -0.712 51.342 52.037 0.027 0.000 0.665 302 A CB 0.961 19.981 19.000 0.034 0.000 1.279 302 A HN 0.134 nan 8.150 nan 0.000 0.423 303 P HA 0.288 nan 4.420 nan 0.000 0.270 303 P C 0.883 178.191 177.300 0.013 0.000 1.223 303 P CA -0.309 62.785 63.100 -0.011 0.000 0.785 303 P CB 0.402 32.090 31.700 -0.021 0.000 0.923 304 L N 0.734 121.962 121.223 0.009 0.000 2.187 304 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 304 L C 2.037 178.929 176.870 0.037 0.000 1.100 304 L CA 2.116 56.980 54.840 0.039 0.000 0.765 304 L CB -1.396 40.694 42.059 0.051 0.000 0.904 304 L HN 0.497 nan 8.230 nan 0.000 0.437 305 T N -3.835 110.734 114.554 0.026 0.000 3.098 305 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 305 T C 1.614 176.332 174.700 0.029 0.000 1.145 305 T CA 0.407 62.526 62.100 0.032 0.000 1.092 305 T CB -0.113 68.770 68.868 0.025 0.000 0.908 305 T HN 0.170 nan 8.240 nan 0.000 0.526 306 K N 0.827 121.240 120.400 0.023 0.000 2.418 306 K HA 0.272 4.591 4.320 -0.000 0.000 0.195 306 K C 0.580 177.185 176.600 0.008 0.000 1.035 306 K CA 0.066 56.364 56.287 0.017 0.000 1.003 306 K CB -0.135 32.375 32.500 0.016 0.000 0.793 306 K HN 0.465 nan 8.250 nan 0.000 0.494 307 L N 1.978 123.206 121.223 0.009 0.000 2.313 307 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 307 L C 1.774 178.631 176.870 -0.023 0.000 1.092 307 L CA -0.187 54.642 54.840 -0.019 0.000 0.831 307 L CB 0.713 42.762 42.059 -0.016 0.000 1.159 307 L HN 0.038 nan 8.230 nan 0.000 0.442 308 Q N 1.998 121.756 119.800 -0.069 0.000 2.112 308 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 308 Q C 1.977 177.881 176.000 -0.159 0.000 0.987 308 Q CA 1.491 57.227 55.803 -0.113 0.000 0.858 308 Q CB -0.037 28.555 28.738 -0.242 0.000 0.905 308 Q HN 0.710 nan 8.270 nan 0.000 0.420 309 V N 1.056 120.867 119.914 -0.172 0.000 2.343 309 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 309 V C 2.200 178.311 176.094 0.030 0.000 1.051 309 V CA 1.307 63.532 62.300 -0.126 0.000 1.036 309 V CB -0.447 31.313 31.823 -0.105 0.000 0.654 309 V HN 0.368 nan 8.190 nan 0.000 0.451 310 I N -0.229 120.364 120.570 0.038 0.000 2.252 310 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 310 I C 2.575 178.760 176.117 0.113 0.000 1.102 310 I CA 1.545 62.890 61.300 0.075 0.000 1.385 310 I CB -1.244 36.794 38.000 0.063 0.000 1.064 310 I HN 0.440 nan 8.210 nan 0.000 0.414 311 Q N -0.138 119.740 119.800 0.130 0.000 2.096 311 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 311 Q C 2.298 178.451 176.000 0.255 0.000 0.982 311 Q CA 1.592 57.500 55.803 0.175 0.000 0.850 311 Q CB -0.193 28.657 28.738 0.188 0.000 0.901 311 Q HN 0.299 nan 8.270 nan 0.000 0.422 312 F N 1.197 121.152 119.950 0.009 0.000 2.102 312 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 312 F C 2.134 177.942 175.800 0.013 0.000 1.105 312 F CA 1.211 59.216 58.000 0.008 0.000 1.239 312 F CB -0.380 38.623 39.000 0.005 0.000 0.991 312 F HN -0.028 nan 8.300 nan 0.000 0.474 313 K N 0.107 120.636 120.400 0.215 0.000 2.044 313 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 313 K C 2.104 178.755 176.600 0.085 0.000 1.049 313 K CA 1.657 58.019 56.287 0.126 0.000 0.927 313 K CB -0.633 31.930 32.500 0.106 0.000 0.713 313 K HN 0.257 nan 8.250 nan 0.000 0.443 314 L N 0.363 121.636 121.223 0.083 0.000 2.046 314 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 314 L C 2.626 179.510 176.870 0.023 0.000 1.077 314 L CA 1.137 56.010 54.840 0.054 0.000 0.747 314 L CB -0.632 41.461 42.059 0.057 0.000 0.896 314 L HN 0.227 nan 8.230 nan 0.000 0.432 315 A N -0.095 122.729 122.820 0.007 0.000 1.908 315 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 315 A C 1.965 179.518 177.584 -0.052 0.000 1.181 315 A CA 2.060 54.070 52.037 -0.045 0.000 0.627 315 A CB -0.541 18.390 19.000 -0.114 0.000 0.818 315 A HN 0.366 nan 8.150 nan 0.000 0.445 316 D N -0.462 119.914 120.400 -0.040 0.000 2.117 316 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 316 D C 2.045 178.338 176.300 -0.011 0.000 0.987 316 D CA 1.486 55.469 54.000 -0.029 0.000 0.829 316 D CB -0.333 40.465 40.800 -0.003 0.000 0.961 316 D HN 0.520 nan 8.370 nan 0.000 0.460 317 M N 0.716 120.319 119.600 0.006 0.000 2.067 317 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 317 M C 2.412 178.706 176.300 -0.009 0.000 1.069 317 M CA 1.676 56.981 55.300 0.009 0.000 1.117 317 M CB -0.273 32.342 32.600 0.025 0.000 1.334 317 M HN -0.043 nan 8.290 nan 0.000 0.407 318 A N 0.246 123.058 122.820 -0.015 0.000 1.908 318 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 318 A C 2.132 179.690 177.584 -0.043 0.000 1.181 318 A CA 1.633 53.654 52.037 -0.028 0.000 0.627 318 A CB -0.913 18.072 19.000 -0.026 0.000 0.818 318 A HN 0.448 nan 8.150 nan 0.000 0.445 319 L N -0.223 120.973 121.223 -0.044 0.000 2.017 319 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 319 L C 2.702 179.542 176.870 -0.050 0.000 1.073 319 L CA 2.300 57.109 54.840 -0.052 0.000 0.745 319 L CB -1.046 40.979 42.059 -0.056 0.000 0.894 319 L HN 0.351 nan 8.230 nan 0.000 0.432 320 A N -0.610 122.187 122.820 -0.038 0.000 1.883 320 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 320 A C 2.253 179.810 177.584 -0.046 0.000 1.186 320 A CA 2.128 54.145 52.037 -0.033 0.000 0.624 320 A CB -1.100 17.890 19.000 -0.015 0.000 0.822 320 A HN 0.498 nan 8.150 nan 0.000 0.444 321 L N 0.056 121.250 121.223 -0.048 0.000 1.994 321 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 321 L C 2.205 179.011 176.870 -0.106 0.000 1.071 321 L CA 2.471 57.272 54.840 -0.065 0.000 0.745 321 L CB -0.935 41.092 42.059 -0.054 0.000 0.892 321 L HN 0.538 nan 8.230 nan 0.000 0.431 322 E N -0.960 119.175 120.200 -0.108 0.000 2.072 322 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 322 E C 2.113 178.617 176.600 -0.159 0.000 0.985 322 E CA 1.326 57.636 56.400 -0.149 0.000 0.801 322 E CB -0.114 29.515 29.700 -0.118 0.000 0.750 322 E HN 0.491 nan 8.360 nan 0.000 0.452 323 S N 0.939 116.573 115.700 -0.110 0.000 2.359 323 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 323 S C 2.162 176.700 174.600 -0.103 0.000 1.035 323 S CA 1.182 59.326 58.200 -0.094 0.000 1.018 323 S CB -0.257 62.906 63.200 -0.061 0.000 0.876 323 S HN 0.400 nan 8.310 nan 0.000 0.448 324 A N 1.587 124.348 122.820 -0.097 0.000 1.933 324 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 324 A C 2.080 179.582 177.584 -0.137 0.000 1.175 324 A CA 1.643 53.628 52.037 -0.087 0.000 0.628 324 A CB -0.541 18.422 19.000 -0.062 0.000 0.814 324 A HN 0.460 nan 8.150 nan 0.000 0.444 325 R N -0.234 120.128 120.500 -0.231 0.000 2.081 325 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 325 R C 1.925 177.895 176.300 -0.550 0.000 1.131 325 R CA 1.546 57.385 56.100 -0.436 0.000 0.960 325 R CB -0.411 29.541 30.300 -0.580 0.000 0.856 325 R HN 0.513 nan 8.270 nan 0.000 0.436 326 L N 0.675 121.662 121.223 -0.394 0.000 2.083 326 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 326 L C 2.457 179.287 176.870 -0.066 0.000 1.083 326 L CA 1.077 55.777 54.840 -0.233 0.000 0.752 326 L CB -0.405 41.567 42.059 -0.145 0.000 0.899 326 L HN 0.282 nan 8.230 nan 0.000 0.433 327 L N -0.777 120.411 121.223 -0.058 0.000 2.083 327 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 327 L C 2.625 179.526 176.870 0.052 0.000 1.083 327 L CA 1.486 56.329 54.840 0.005 0.000 0.752 327 L CB -0.789 41.268 42.059 -0.004 0.000 0.899 327 L HN 0.275 nan 8.230 nan 0.000 0.433 328 T N -1.631 112.944 114.554 0.035 0.000 2.777 328 T HA -0.176 4.173 4.350 -0.000 0.000 0.266 328 T C 1.445 176.317 174.700 0.286 0.000 1.040 328 T CA 1.183 63.360 62.100 0.128 0.000 1.141 328 T CB -0.281 68.649 68.868 0.103 0.000 0.868 328 T HN 0.315 nan 8.240 nan 0.000 0.444 329 W N 2.077 123.381 121.300 0.007 0.000 2.388 329 W HA 0.128 4.787 4.660 -0.000 0.000 0.294 329 W C 2.535 179.055 176.519 0.003 0.000 1.212 329 W CA -0.198 57.149 57.345 0.004 0.000 1.271 329 W CB -0.977 28.480 29.460 -0.006 0.000 1.126 329 W HN 0.216 nan 8.180 nan 0.000 0.535 330 R N 0.733 121.373 120.500 0.234 0.000 2.083 330 R HA -0.171 4.168 4.340 -0.000 0.000 0.237 330 R C 2.201 178.565 176.300 0.106 0.000 1.137 330 R CA 2.284 58.465 56.100 0.134 0.000 0.951 330 R CB -0.650 29.707 30.300 0.094 0.000 0.851 330 R HN 0.025 nan 8.270 nan 0.000 0.434 331 A N 0.722 123.616 122.820 0.124 0.000 1.902 331 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 331 A C 2.398 179.992 177.584 0.016 0.000 1.181 331 A CA 1.586 53.696 52.037 0.122 0.000 0.623 331 A CB -0.786 18.320 19.000 0.177 0.000 0.818 331 A HN 0.577 nan 8.150 nan 0.000 0.443 332 A N -0.383 122.479 122.820 0.069 0.000 1.883 332 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 332 A C 2.274 179.833 177.584 -0.042 0.000 1.186 332 A CA 2.028 54.095 52.037 0.050 0.000 0.624 332 A CB -0.561 18.505 19.000 0.110 0.000 0.822 332 A HN 0.535 nan 8.150 nan 0.000 0.444 333 M N -0.861 118.729 119.600 -0.017 0.000 2.254 333 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 333 M C 2.078 178.342 176.300 -0.061 0.000 1.066 333 M CA 0.978 56.252 55.300 -0.042 0.000 1.123 333 M CB -0.402 32.188 32.600 -0.016 0.000 1.388 333 M HN 0.370 nan 8.290 nan 0.000 0.425 334 L N 0.190 121.382 121.223 -0.051 0.000 1.994 334 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 334 L C 2.565 179.355 176.870 -0.135 0.000 1.071 334 L CA 1.530 56.349 54.840 -0.034 0.000 0.745 334 L CB -0.696 41.401 42.059 0.063 0.000 0.892 334 L HN 0.277 nan 8.230 nan 0.000 0.431 335 K N 0.133 120.284 120.400 -0.415 0.000 2.032 335 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 335 K C 1.715 178.105 176.600 -0.349 0.000 1.048 335 K CA 2.042 57.896 56.287 -0.722 0.000 0.927 335 K CB -0.118 31.540 32.500 -1.404 0.000 0.712 335 K HN 0.200 nan 8.250 nan 0.000 0.441 336 D N 0.509 120.773 120.400 -0.226 0.000 2.178 336 D HA -0.126 4.513 4.640 -0.000 0.000 0.201 336 D C 0.925 177.173 176.300 -0.086 0.000 0.980 336 D CA 0.887 54.817 54.000 -0.115 0.000 0.842 336 D CB -0.174 40.591 40.800 -0.059 0.000 0.948 336 D HN 0.319 nan 8.370 nan 0.000 0.472 337 N N 0.204 118.857 118.700 -0.079 0.000 2.276 337 N HA -0.004 4.735 4.740 -0.000 0.000 0.212 337 N C 0.593 176.082 175.510 -0.035 0.000 1.127 337 N CA 0.535 53.557 53.050 -0.047 0.000 0.834 337 N CB 0.673 39.141 38.487 -0.033 0.000 1.014 337 N HN 0.166 nan 8.380 nan 0.000 0.491 338 K N 0.338 120.710 120.400 -0.048 0.000 3.020 338 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 338 K C 0.116 176.730 176.600 0.024 0.000 1.067 338 K CA 1.464 57.741 56.287 -0.017 0.000 0.780 338 K CB -2.181 30.306 32.500 -0.021 0.000 1.220 338 K HN 0.151 nan 8.250 nan 0.000 0.483 339 K N -0.449 119.975 120.400 0.041 0.000 2.106 339 K HA 0.575 4.895 4.320 -0.000 0.000 0.246 339 K C -2.561 174.133 176.600 0.157 0.000 0.987 339 K CA -2.555 53.774 56.287 0.070 0.000 0.904 339 K CB 0.926 33.456 32.500 0.049 0.000 1.071 339 K HN 0.151 nan 8.250 nan 0.000 0.453 340 P HA 0.054 nan 4.420 nan 0.000 0.265 340 P C -0.227 177.176 177.300 0.171 0.000 1.193 340 P CA 0.150 63.310 63.100 0.100 0.000 0.765 340 P CB 0.027 31.746 31.700 0.031 0.000 0.823 341 F N 0.082 119.991 119.950 -0.068 0.000 2.901 341 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 341 F C 0.857 176.589 175.800 -0.113 0.000 1.185 341 F CA -0.393 57.563 58.000 -0.074 0.000 1.114 341 F CB -0.918 38.048 39.000 -0.056 0.000 1.199 341 F HN -0.006 nan 8.300 nan 0.000 0.513 342 I N 1.180 121.432 120.570 -0.529 0.000 2.142 342 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 342 I C 2.738 178.601 176.117 -0.424 0.000 1.078 342 I CA 1.641 62.603 61.300 -0.564 0.000 1.343 342 I CB -0.358 37.246 38.000 -0.660 0.000 1.046 342 I HN 0.224 nan 8.210 nan 0.000 0.405 343 K N 0.989 121.104 120.400 -0.475 0.000 2.063 343 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 343 K C 1.999 178.549 176.600 -0.083 0.000 1.048 343 K CA 1.862 58.003 56.287 -0.243 0.000 0.928 343 K CB 0.046 32.469 32.500 -0.128 0.000 0.713 343 K HN 0.206 nan 8.250 nan 0.000 0.442 344 E N 0.218 120.397 120.200 -0.035 0.000 2.106 344 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 344 E C 1.770 178.415 176.600 0.075 0.000 0.984 344 E CA 1.196 57.622 56.400 0.043 0.000 0.806 344 E CB -0.181 29.572 29.700 0.089 0.000 0.750 344 E HN 0.414 nan 8.360 nan 0.000 0.458 345 A N 1.035 123.916 122.820 0.103 0.000 1.902 345 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 345 A C 2.361 179.977 177.584 0.054 0.000 1.181 345 A CA 1.815 53.928 52.037 0.127 0.000 0.623 345 A CB -0.832 18.282 19.000 0.190 0.000 0.818 345 A HN 0.287 nan 8.150 nan 0.000 0.443 346 A N -0.592 122.229 122.820 0.001 0.000 1.898 346 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 346 A C 2.260 179.854 177.584 0.016 0.000 1.181 346 A CA 1.723 53.761 52.037 0.001 0.000 0.620 346 A CB -0.546 18.443 19.000 -0.019 0.000 0.819 346 A HN 0.525 nan 8.150 nan 0.000 0.442 347 M N -0.518 119.092 119.600 0.016 0.000 2.080 347 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 347 M C 2.594 178.908 176.300 0.024 0.000 1.068 347 M CA 1.611 56.923 55.300 0.021 0.000 1.109 347 M CB -0.540 32.073 32.600 0.022 0.000 1.342 347 M HN 0.507 nan 8.290 nan 0.000 0.405 348 A N 0.280 123.122 122.820 0.036 0.000 1.865 348 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 348 A C 2.248 179.851 177.584 0.032 0.000 1.191 348 A CA 1.799 53.859 52.037 0.037 0.000 0.623 348 A CB -0.693 18.347 19.000 0.067 0.000 0.826 348 A HN 0.308 nan 8.150 nan 0.000 0.444 349 K N -0.433 119.991 120.400 0.041 0.000 2.026 349 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 349 K C 1.982 178.601 176.600 0.031 0.000 1.048 349 K CA 1.822 58.133 56.287 0.040 0.000 0.929 349 K CB -0.629 31.897 32.500 0.043 0.000 0.713 349 K HN 0.384 nan 8.250 nan 0.000 0.439 350 L N 1.045 122.282 121.223 0.024 0.000 1.994 350 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 350 L C 2.314 179.191 176.870 0.011 0.000 1.071 350 L CA 2.357 57.207 54.840 0.017 0.000 0.745 350 L CB -0.997 41.071 42.059 0.015 0.000 0.892 350 L HN 0.187 nan 8.230 nan 0.000 0.431 351 A N -0.449 122.377 122.820 0.008 0.000 1.877 351 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 351 A C 2.435 180.017 177.584 -0.004 0.000 1.186 351 A CA 2.014 54.051 52.037 -0.000 0.000 0.620 351 A CB -1.248 17.749 19.000 -0.006 0.000 0.822 351 A HN 0.611 nan 8.150 nan 0.000 0.443 352 A N 0.157 122.976 122.820 -0.001 0.000 1.898 352 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 352 A C 2.534 180.121 177.584 0.005 0.000 1.181 352 A CA 2.245 54.280 52.037 -0.004 0.000 0.620 352 A CB -0.996 18.003 19.000 -0.001 0.000 0.819 352 A HN 1.006 nan 8.150 nan 0.000 0.442 353 S N 0.008 115.716 115.700 0.014 0.000 2.368 353 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 353 S C 1.723 176.325 174.600 0.004 0.000 1.030 353 S CA 1.630 59.838 58.200 0.013 0.000 0.999 353 S CB -0.523 62.689 63.200 0.020 0.000 0.844 353 S HN 0.648 nan 8.310 nan 0.000 0.459 354 E N 1.382 121.584 120.200 0.003 0.000 2.107 354 E HA 0.071 4.420 4.350 -0.000 0.000 0.191 354 E C 2.440 179.046 176.600 0.011 0.000 0.982 354 E CA 0.788 57.190 56.400 0.003 0.000 0.809 354 E CB -0.389 29.311 29.700 -0.000 0.000 0.756 354 E HN 0.715 nan 8.360 nan 0.000 0.459 355 A N 1.472 124.297 122.820 0.008 0.000 1.902 355 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 355 A C 2.378 179.976 177.584 0.024 0.000 1.181 355 A CA 1.733 53.776 52.037 0.010 0.000 0.623 355 A CB -0.643 18.353 19.000 -0.006 0.000 0.818 355 A HN 0.304 nan 8.150 nan 0.000 0.443 356 A N -1.228 121.604 122.820 0.020 0.000 1.902 356 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 356 A C 2.328 179.952 177.584 0.067 0.000 1.181 356 A CA 2.336 54.390 52.037 0.029 0.000 0.623 356 A CB -1.244 17.765 19.000 0.014 0.000 0.818 356 A HN 0.422 nan 8.150 nan 0.000 0.443 357 T N 0.039 114.627 114.554 0.057 0.000 2.737 357 T HA 0.021 4.370 4.350 -0.000 0.000 0.265 357 T C 2.253 177.058 174.700 0.174 0.000 1.038 357 T CA 1.583 63.741 62.100 0.096 0.000 1.144 357 T CB -0.435 68.447 68.868 0.023 0.000 0.866 357 T HN 0.586 nan 8.240 nan 0.000 0.434 358 A N 0.903 123.788 122.820 0.108 0.000 1.902 358 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 358 A C 2.251 179.921 177.584 0.143 0.000 1.181 358 A CA 1.281 53.383 52.037 0.110 0.000 0.623 358 A CB -0.734 18.296 19.000 0.050 0.000 0.818 358 A HN 0.526 nan 8.150 nan 0.000 0.443 359 I N 0.517 121.152 120.570 0.108 0.000 2.286 359 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 359 I C 2.880 179.065 176.117 0.114 0.000 1.104 359 I CA 1.466 62.820 61.300 0.090 0.000 1.397 359 I CB -0.170 37.858 38.000 0.047 0.000 1.072 359 I HN 0.499 nan 8.210 nan 0.000 0.417 360 S N -0.296 115.499 115.700 0.160 0.000 2.383 360 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 360 S C 2.170 176.854 174.600 0.140 0.000 1.026 360 S CA 1.044 59.360 58.200 0.194 0.000 0.981 360 S CB -0.770 62.600 63.200 0.283 0.000 0.818 360 S HN 0.494 nan 8.310 nan 0.000 0.472 361 H N 1.737 120.885 119.070 0.130 0.000 2.290 361 H HA -0.073 4.482 4.556 -0.000 0.000 0.298 361 H C 2.098 177.368 175.328 -0.096 0.000 1.087 361 H CA 2.226 58.215 56.048 -0.098 0.000 1.291 361 H CB -0.340 29.478 29.762 0.093 0.000 1.369 361 H HN 0.378 nan 8.280 nan 0.000 0.492 362 Q N 0.201 120.083 119.800 0.137 0.000 2.226 362 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 362 Q C 2.445 178.442 176.000 -0.006 0.000 0.975 362 Q CA 0.998 56.849 55.803 0.080 0.000 0.866 362 Q CB -0.471 28.339 28.738 0.120 0.000 0.915 362 Q HN 0.563 nan 8.270 nan 0.000 0.440 363 A N 0.936 123.752 122.820 -0.005 0.000 1.902 363 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 363 A C 2.171 179.705 177.584 -0.085 0.000 1.181 363 A CA 1.021 53.052 52.037 -0.010 0.000 0.623 363 A CB -0.646 18.379 19.000 0.041 0.000 0.818 363 A HN 0.310 nan 8.150 nan 0.000 0.443 364 I N -0.835 119.635 120.570 -0.167 0.000 2.208 364 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 364 I C 2.809 178.804 176.117 -0.203 0.000 1.097 364 I CA 1.954 63.117 61.300 -0.228 0.000 1.363 364 I CB -0.317 37.456 38.000 -0.378 0.000 1.051 364 I HN 0.407 nan 8.210 nan 0.000 0.413 365 Q N 1.239 120.907 119.800 -0.219 0.000 2.050 365 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 365 Q C 2.060 178.029 176.000 -0.051 0.000 0.980 365 Q CA 1.801 57.520 55.803 -0.139 0.000 0.840 365 Q CB -0.261 28.419 28.738 -0.096 0.000 0.898 365 Q HN 0.492 nan 8.270 nan 0.000 0.424 366 I N -0.350 120.208 120.570 -0.019 0.000 2.286 366 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 366 I C 1.431 177.584 176.117 0.061 0.000 1.115 366 I CA 0.553 61.882 61.300 0.049 0.000 1.392 366 I CB -0.105 37.943 38.000 0.079 0.000 1.065 366 I HN 0.228 nan 8.210 nan 0.000 0.418 367 L N 0.260 121.426 121.223 -0.096 0.000 2.376 367 L HA 0.096 4.435 4.340 -0.000 0.000 0.219 367 L C 1.526 178.296 176.870 -0.166 0.000 1.133 367 L CA 1.299 55.930 54.840 -0.348 0.000 0.816 367 L CB -1.294 40.474 42.059 -0.485 0.000 0.933 367 L HN 0.429 nan 8.230 nan 0.000 0.449 368 G N -0.810 107.948 108.800 -0.071 0.000 2.547 368 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.271 368 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.271 368 G C 1.079 175.947 174.900 -0.054 0.000 1.209 368 G CA 0.163 45.242 45.100 -0.035 0.000 0.959 368 G HN 0.441 nan 8.290 nan 0.000 0.563 369 G N -1.072 107.711 108.800 -0.029 0.000 2.505 369 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 369 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 369 G C 1.886 176.784 174.900 -0.003 0.000 1.145 369 G CA 2.214 47.305 45.100 -0.014 0.000 0.761 369 G HN 0.582 nan 8.290 nan 0.000 0.571 370 M N 1.090 120.659 119.600 -0.052 0.000 2.346 370 M HA -0.032 4.447 4.480 -0.000 0.000 0.263 370 M C 2.691 178.909 176.300 -0.138 0.000 1.064 370 M CA 1.143 56.380 55.300 -0.105 0.000 1.083 370 M CB -1.313 31.167 32.600 -0.199 0.000 1.399 370 M HN 0.299 nan 8.290 nan 0.000 0.435 371 G N -2.314 106.404 108.800 -0.136 0.000 2.572 371 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 371 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 371 G C 1.269 176.144 174.900 -0.041 0.000 1.133 371 G CA 0.064 45.089 45.100 -0.126 0.000 0.791 371 G HN 0.427 nan 8.290 nan 0.000 0.538 372 Y N 0.899 121.119 120.300 -0.133 0.000 2.466 372 Y HA 0.325 4.874 4.550 -0.000 0.000 0.272 372 Y C 0.938 176.795 175.900 -0.072 0.000 1.169 372 Y CA -0.715 57.325 58.100 -0.100 0.000 1.285 372 Y CB 0.383 38.794 38.460 -0.082 0.000 1.078 372 Y HN 0.095 nan 8.280 nan 0.000 0.523 373 V N -2.882 117.002 119.914 -0.050 0.000 2.919 373 V HA 0.370 4.490 4.120 -0.000 0.000 0.316 373 V C 1.000 177.036 176.094 -0.097 0.000 1.077 373 V CA -0.054 62.202 62.300 -0.073 0.000 0.977 373 V CB 1.192 33.008 31.823 -0.013 0.000 1.039 373 V HN 0.161 nan 8.190 nan 0.000 0.441 374 T N -2.740 111.760 114.554 -0.089 0.000 3.072 374 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 374 T C 1.179 175.840 174.700 -0.066 0.000 1.127 374 T CA 1.250 63.297 62.100 -0.087 0.000 1.107 374 T CB -0.420 68.404 68.868 -0.074 0.000 0.910 374 T HN 0.795 nan 8.240 nan 0.000 0.513 375 E N 0.262 120.432 120.200 -0.049 0.000 2.267 375 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 375 E C 0.462 177.039 176.600 -0.039 0.000 0.998 375 E CA 0.677 57.058 56.400 -0.033 0.000 0.830 375 E CB -0.017 29.672 29.700 -0.018 0.000 0.751 375 E HN 0.517 nan 8.360 nan 0.000 0.491 376 M N -0.375 119.185 119.600 -0.067 0.000 2.664 376 M HA 0.206 4.686 4.480 -0.000 0.000 0.314 376 M C -1.962 174.266 176.300 -0.119 0.000 1.200 376 M CA -2.318 52.934 55.300 -0.081 0.000 0.916 376 M CB 1.010 33.540 32.600 -0.117 0.000 1.717 376 M HN -0.273 nan 8.290 nan 0.000 0.470 377 P HA 0.128 nan 4.420 nan 0.000 0.251 377 P C 0.891 177.878 177.300 -0.521 0.000 1.223 377 P CA 0.612 63.528 63.100 -0.308 0.000 0.796 377 P CB 0.102 31.668 31.700 -0.223 0.000 1.068 378 A N 2.127 124.806 122.820 -0.234 0.000 1.917 378 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 378 A C 2.247 179.769 177.584 -0.103 0.000 1.182 378 A CA 2.316 54.291 52.037 -0.103 0.000 0.633 378 A CB -1.179 17.776 19.000 -0.075 0.000 0.819 378 A HN 0.338 nan 8.150 nan 0.000 0.448 379 E N 0.183 120.301 120.200 -0.136 0.000 2.110 379 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 379 E C 2.008 178.575 176.600 -0.054 0.000 0.988 379 E CA 1.437 57.787 56.400 -0.083 0.000 0.804 379 E CB -0.465 29.140 29.700 -0.158 0.000 0.745 379 E HN 0.654 nan 8.360 nan 0.000 0.458 380 R N -0.042 120.360 120.500 -0.163 0.000 2.081 380 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 380 R C 2.101 178.366 176.300 -0.060 0.000 1.131 380 R CA 1.735 57.743 56.100 -0.154 0.000 0.960 380 R CB -0.337 29.826 30.300 -0.227 0.000 0.856 380 R HN 0.338 nan 8.270 nan 0.000 0.436 381 H N -0.819 118.262 119.070 0.018 0.000 2.353 381 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 381 H C 1.792 177.174 175.328 0.089 0.000 1.090 381 H CA 1.610 57.679 56.048 0.035 0.000 1.327 381 H CB -0.840 28.945 29.762 0.039 0.000 1.383 381 H HN 0.285 nan 8.280 nan 0.000 0.508 382 Y N 2.127 122.470 120.300 0.071 0.000 2.128 382 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 382 Y C 2.596 178.499 175.900 0.005 0.000 1.154 382 Y CA 1.533 59.654 58.100 0.034 0.000 1.149 382 Y CB -0.157 38.308 38.460 0.008 0.000 0.976 382 Y HN 0.013 nan 8.280 nan 0.000 0.505 383 R N -0.367 120.147 120.500 0.025 0.000 2.075 383 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 383 R C 1.768 178.010 176.300 -0.096 0.000 1.126 383 R CA 1.429 57.476 56.100 -0.088 0.000 0.963 383 R CB -0.313 29.951 30.300 -0.060 0.000 0.858 383 R HN 0.359 nan 8.270 nan 0.000 0.435 384 D N 0.721 121.097 120.400 -0.041 0.000 2.117 384 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 384 D C 1.801 178.065 176.300 -0.061 0.000 0.982 384 D CA 1.316 55.291 54.000 -0.042 0.000 0.828 384 D CB -0.242 40.566 40.800 0.014 0.000 0.967 384 D HN 0.196 nan 8.370 nan 0.000 0.464 385 A N 0.923 123.725 122.820 -0.030 0.000 1.978 385 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 385 A C 2.157 179.678 177.584 -0.104 0.000 1.170 385 A CA 1.549 53.563 52.037 -0.038 0.000 0.636 385 A CB -0.409 18.601 19.000 0.016 0.000 0.810 385 A HN 0.040 nan 8.150 nan 0.000 0.448 386 R N -0.410 119.991 120.500 -0.165 0.000 2.120 386 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 386 R C 1.657 177.828 176.300 -0.214 0.000 1.123 386 R CA 1.442 57.421 56.100 -0.202 0.000 0.975 386 R CB -0.710 29.436 30.300 -0.257 0.000 0.866 386 R HN 0.454 nan 8.270 nan 0.000 0.446 387 I N 0.700 121.105 120.570 -0.275 0.000 2.493 387 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 387 I C 1.703 177.533 176.117 -0.479 0.000 1.160 387 I CA 1.875 62.898 61.300 -0.462 0.000 1.445 387 I CB -0.593 37.008 38.000 -0.664 0.000 1.086 387 I HN 0.434 nan 8.210 nan 0.000 0.433 388 T N -2.483 111.928 114.554 -0.238 0.000 2.881 388 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 388 T C 1.572 176.280 174.700 0.014 0.000 1.068 388 T CA 1.439 63.532 62.100 -0.012 0.000 1.131 388 T CB -0.630 68.265 68.868 0.046 0.000 0.871 388 T HN 0.512 nan 8.240 nan 0.000 0.479 389 E N 0.249 120.416 120.200 -0.054 0.000 2.482 389 E HA 0.180 4.530 4.350 -0.000 0.000 0.196 389 E C 1.576 178.156 176.600 -0.034 0.000 1.047 389 E CA 0.431 56.811 56.400 -0.034 0.000 0.869 389 E CB -0.036 29.632 29.700 -0.054 0.000 0.836 389 E HN 0.638 nan 8.360 nan 0.000 0.520 390 I N -0.413 120.122 120.570 -0.058 0.000 3.345 390 I HA 0.026 4.196 4.170 -0.000 0.000 0.258 390 I C 1.175 177.314 176.117 0.037 0.000 1.134 390 I CA -0.220 61.039 61.300 -0.069 0.000 1.457 390 I CB 0.038 37.931 38.000 -0.178 0.000 1.425 390 I HN 0.012 nan 8.210 nan 0.000 0.461 391 Y N 1.800 122.054 120.300 -0.078 0.000 2.300 391 Y HA 0.293 4.842 4.550 -0.000 0.000 0.328 391 Y C 0.098 175.983 175.900 -0.025 0.000 1.270 391 Y CA -1.056 57.011 58.100 -0.055 0.000 1.352 391 Y CB 0.437 38.875 38.460 -0.036 0.000 1.286 391 Y HN 0.212 nan 8.280 nan 0.000 0.536 392 E N 0.917 121.166 120.200 0.081 0.000 2.416 392 E HA -0.167 4.183 4.350 -0.000 0.000 0.249 392 E C 0.219 176.827 176.600 0.014 0.000 1.124 392 E CA 0.849 57.234 56.400 -0.024 0.000 0.732 392 E CB -1.868 27.753 29.700 -0.132 0.000 1.286 392 E HN 1.325 nan 8.360 nan 0.000 0.394 393 G N 0.542 109.363 108.800 0.035 0.000 3.436 393 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 393 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 393 G C 0.283 175.203 174.900 0.033 0.000 1.039 393 G CA -0.056 45.059 45.100 0.026 0.000 0.879 393 G HN 0.633 nan 8.290 nan 0.000 0.478 394 T N 0.734 115.300 114.554 0.020 0.000 2.855 394 T HA 0.435 4.784 4.350 -0.000 0.000 0.322 394 T C 1.931 176.637 174.700 0.011 0.000 1.088 394 T CA 0.693 62.797 62.100 0.007 0.000 1.104 394 T CB 1.145 70.008 68.868 -0.008 0.000 0.996 394 T HN 1.161 nan 8.240 nan 0.000 0.549 395 S N 1.377 117.080 115.700 0.004 0.000 2.380 395 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 395 S C 2.002 176.606 174.600 0.007 0.000 1.043 395 S CA 1.840 60.044 58.200 0.006 0.000 1.038 395 S CB -0.570 62.629 63.200 -0.002 0.000 0.872 395 S HN 0.852 nan 8.310 nan 0.000 0.456 396 E N 0.973 121.176 120.200 0.005 0.000 2.058 396 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 396 E C 1.997 178.606 176.600 0.014 0.000 0.997 396 E CA 0.804 57.208 56.400 0.008 0.000 0.801 396 E CB -0.329 29.374 29.700 0.005 0.000 0.746 396 E HN 0.321 nan 8.360 nan 0.000 0.450 397 I N 1.167 121.747 120.570 0.016 0.000 2.226 397 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 397 I C 2.060 178.192 176.117 0.025 0.000 1.100 397 I CA 1.308 62.622 61.300 0.023 0.000 1.374 397 I CB -1.215 36.799 38.000 0.024 0.000 1.057 397 I HN 0.155 nan 8.210 nan 0.000 0.413 398 Q N 0.547 120.360 119.800 0.021 0.000 2.061 398 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 398 Q C 2.385 178.401 176.000 0.027 0.000 0.984 398 Q CA 1.470 57.286 55.803 0.021 0.000 0.846 398 Q CB -0.605 28.144 28.738 0.018 0.000 0.902 398 Q HN 0.507 nan 8.270 nan 0.000 0.421 399 R N 0.261 120.775 120.500 0.023 0.000 2.091 399 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 399 R C 2.557 178.876 176.300 0.032 0.000 1.136 399 R CA 1.064 57.179 56.100 0.024 0.000 0.959 399 R CB -0.451 29.859 30.300 0.016 0.000 0.856 399 R HN 0.217 nan 8.270 nan 0.000 0.437 400 L N 0.051 121.293 121.223 0.031 0.000 2.046 400 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 400 L C 2.385 179.288 176.870 0.056 0.000 1.077 400 L CA 1.062 55.922 54.840 0.035 0.000 0.747 400 L CB -0.460 41.617 42.059 0.031 0.000 0.896 400 L HN 0.058 nan 8.230 nan 0.000 0.432 401 V N 0.126 120.081 119.914 0.069 0.000 2.358 401 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 401 V C 2.295 178.494 176.094 0.175 0.000 1.047 401 V CA 1.812 64.186 62.300 0.124 0.000 1.035 401 V CB -0.284 31.587 31.823 0.080 0.000 0.658 401 V HN 0.303 nan 8.190 nan 0.000 0.452 402 I N 0.494 121.123 120.570 0.099 0.000 2.179 402 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 402 I C 2.683 178.864 176.117 0.107 0.000 1.088 402 I CA 1.497 62.854 61.300 0.095 0.000 1.357 402 I CB -0.645 37.388 38.000 0.054 0.000 1.051 402 I HN 0.266 nan 8.210 nan 0.000 0.409 403 A N 0.993 123.856 122.820 0.072 0.000 1.908 403 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 403 A C 2.454 180.065 177.584 0.046 0.000 1.181 403 A CA 2.040 54.107 52.037 0.050 0.000 0.627 403 A CB -1.537 17.479 19.000 0.026 0.000 0.818 403 A HN 0.471 nan 8.150 nan 0.000 0.445 404 G N -1.399 107.424 108.800 0.039 0.000 2.418 404 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 404 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 404 G C 1.412 176.261 174.900 -0.085 0.000 1.158 404 G CA 1.378 46.459 45.100 -0.031 0.000 0.771 404 G HN 0.704 nan 8.290 nan 0.000 0.545 405 H N -0.818 118.267 119.070 0.024 0.000 2.395 405 H HA 0.119 4.674 4.556 -0.000 0.000 0.299 405 H C 2.303 177.664 175.328 0.055 0.000 1.070 405 H CA 0.885 56.949 56.048 0.027 0.000 1.356 405 H CB -0.118 29.649 29.762 0.010 0.000 1.401 405 H HN 0.262 nan 8.280 nan 0.000 0.524 406 L N 0.361 121.689 121.223 0.174 0.000 1.990 406 L HA -0.186 4.153 4.340 -0.000 0.000 0.213 406 L C 1.865 178.876 176.870 0.235 0.000 1.072 406 L CA 1.588 56.542 54.840 0.190 0.000 0.755 406 L CB -0.565 41.588 42.059 0.157 0.000 0.889 406 L HN 0.263 nan 8.230 nan 0.000 0.432 407 L N -1.020 120.281 121.223 0.130 0.000 2.083 407 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 407 L C 2.749 179.686 176.870 0.111 0.000 1.083 407 L CA 1.462 56.365 54.840 0.105 0.000 0.752 407 L CB -0.537 41.534 42.059 0.020 0.000 0.899 407 L HN 0.292 nan 8.230 nan 0.000 0.433 408 R N 0.190 120.719 120.500 0.049 0.000 2.120 408 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 408 R C 2.540 178.871 176.300 0.051 0.000 1.123 408 R CA 1.591 57.702 56.100 0.019 0.000 0.975 408 R CB -0.074 30.189 30.300 -0.061 0.000 0.866 408 R HN 0.472 nan 8.270 nan 0.000 0.446 409 S N -1.075 114.673 115.700 0.080 0.000 2.414 409 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 409 S C 1.731 176.309 174.600 -0.037 0.000 1.022 409 S CA 0.501 58.712 58.200 0.019 0.000 0.958 409 S CB -0.411 62.787 63.200 -0.003 0.000 0.797 409 S HN 0.393 nan 8.310 nan 0.000 0.493 410 Y N 2.159 122.463 120.300 0.007 0.000 2.242 410 Y HA 0.127 4.676 4.550 -0.000 0.000 0.291 410 Y C 2.845 178.745 175.900 0.000 0.000 1.137 410 Y CA 1.224 59.327 58.100 0.004 0.000 1.181 410 Y CB -0.246 38.215 38.460 0.003 0.000 0.989 410 Y HN 0.191 nan 8.280 nan 0.000 0.527 411 R N -0.366 120.221 120.500 0.145 0.000 2.075 411 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 411 R C 2.733 179.055 176.300 0.037 0.000 1.126 411 R CA 1.365 57.509 56.100 0.073 0.000 0.963 411 R CB -0.749 29.579 30.300 0.048 0.000 0.858 411 R HN 0.382 nan 8.270 nan 0.000 0.435 412 S N 1.191 116.904 115.700 0.023 0.000 2.382 412 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 412 S C 1.195 175.790 174.600 -0.007 0.000 1.027 412 S CA 1.290 59.492 58.200 0.004 0.000 0.991 412 S CB -0.134 63.065 63.200 -0.002 0.000 0.823 412 S HN 0.389 nan 8.310 nan 0.000 0.469 413 A N 0.000 122.806 122.820 -0.023 0.000 2.254 413 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 413 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 413 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486