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_B 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 XXXXXSISAF 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 GHLLRSYR 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 0.000 176.836 176.870 -0.057 0.000 1.165 34 L CA 0.000 54.786 54.840 -0.091 0.000 0.813 34 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 35 P HA 0.334 nan 4.420 nan 0.000 0.266 35 P C 1.032 178.355 177.300 0.039 0.000 1.193 35 P CA 0.903 63.993 63.100 -0.017 0.000 0.770 35 P CB 0.614 32.312 31.700 -0.003 0.000 0.836 36 E N 0.704 120.924 120.200 0.032 0.000 2.118 36 E HA -0.216 4.121 4.350 -0.022 0.000 0.195 36 E C 1.688 178.307 176.600 0.033 0.000 0.992 36 E CA 2.112 58.529 56.400 0.029 0.000 0.804 36 E CB -1.714 27.996 29.700 0.017 0.000 0.741 36 E HN 0.763 nan 8.360 nan 0.000 0.458 37 T N -1.699 112.883 114.554 0.048 0.000 2.746 37 T HA -0.168 4.169 4.350 -0.022 0.000 0.267 37 T C 1.948 176.624 174.700 -0.039 0.000 1.039 37 T CA 1.525 63.629 62.100 0.007 0.000 1.142 37 T CB -0.491 68.383 68.868 0.009 0.000 0.866 37 T HN 0.645 nan 8.240 nan 0.000 0.444 38 H N 1.452 120.483 119.070 -0.065 0.000 2.428 38 H HA 0.195 4.738 4.556 -0.022 0.000 0.296 38 H C 3.065 178.355 175.328 -0.064 0.000 1.062 38 H CA 1.631 57.626 56.048 -0.089 0.000 1.350 38 H CB -0.750 28.922 29.762 -0.150 0.000 1.403 38 H HN 0.621 nan 8.280 nan 0.000 0.533 39 Q N 0.641 120.481 119.800 0.067 0.000 2.124 39 Q HA -0.087 4.240 4.340 -0.022 0.000 0.202 39 Q C 2.148 178.162 176.000 0.023 0.000 0.977 39 Q CA 1.848 57.675 55.803 0.041 0.000 0.850 39 Q CB -0.644 28.115 28.738 0.036 0.000 0.901 39 Q HN 0.557 nan 8.270 nan 0.000 0.429 40 M N -0.558 119.045 119.600 0.006 0.000 2.236 40 M HA 0.086 4.553 4.480 -0.022 0.000 0.266 40 M C 2.251 178.543 176.300 -0.013 0.000 1.070 40 M CA 1.028 56.326 55.300 -0.002 0.000 1.137 40 M CB 0.093 32.687 32.600 -0.010 0.000 1.378 40 M HN 0.437 nan 8.290 nan 0.000 0.426 41 L N 0.611 121.808 121.223 -0.043 0.000 2.083 41 L HA -0.116 4.211 4.340 -0.022 0.000 0.209 41 L C 2.067 178.925 176.870 -0.021 0.000 1.083 41 L CA 1.621 56.425 54.840 -0.061 0.000 0.752 41 L CB -0.630 41.346 42.059 -0.139 0.000 0.899 41 L HN 0.284 nan 8.230 nan 0.000 0.433 42 L N -1.056 120.168 121.223 0.002 0.000 2.046 42 L HA -0.236 4.091 4.340 -0.022 0.000 0.208 42 L C 2.546 179.444 176.870 0.046 0.000 1.077 42 L CA 1.520 56.382 54.840 0.035 0.000 0.747 42 L CB -0.249 41.845 42.059 0.058 0.000 0.896 42 L HN 0.379 nan 8.230 nan 0.000 0.432 43 Q N -0.659 119.164 119.800 0.039 0.000 2.119 43 Q HA -0.157 4.170 4.340 -0.022 0.000 0.201 43 Q C 1.985 178.018 176.000 0.054 0.000 0.972 43 Q CA 2.294 58.124 55.803 0.044 0.000 0.847 43 Q CB -0.302 28.456 28.738 0.034 0.000 0.903 43 Q HN 0.474 nan 8.270 nan 0.000 0.433 44 T N -0.849 113.730 114.554 0.043 0.000 2.746 44 T HA -0.157 4.180 4.350 -0.022 0.000 0.267 44 T C 1.857 176.617 174.700 0.100 0.000 1.039 44 T CA 1.401 63.535 62.100 0.057 0.000 1.142 44 T CB -0.520 68.361 68.868 0.021 0.000 0.866 44 T HN 0.368 nan 8.240 nan 0.000 0.444 45 C N 0.650 119.996 119.300 0.077 0.000 2.475 45 C HA 0.144 4.590 4.460 -0.022 0.000 0.279 45 C C 2.852 177.946 174.990 0.175 0.000 1.322 45 C CA 0.040 59.122 59.018 0.107 0.000 1.734 45 C CB -0.849 26.918 27.740 0.045 0.000 2.005 45 C HN 0.521 nan 8.230 nan 0.000 0.495 46 R N 1.245 121.825 120.500 0.133 0.000 2.073 46 R HA -0.127 4.200 4.340 -0.022 0.000 0.234 46 R C 1.709 178.094 176.300 0.141 0.000 1.134 46 R CA 1.948 58.131 56.100 0.140 0.000 0.952 46 R CB -0.321 30.037 30.300 0.096 0.000 0.850 46 R HN 0.447 nan 8.270 nan 0.000 0.433 47 D N -0.020 120.451 120.400 0.119 0.000 2.092 47 D HA -0.219 4.408 4.640 -0.022 0.000 0.193 47 D C 1.593 177.969 176.300 0.126 0.000 0.994 47 D CA 1.308 55.367 54.000 0.098 0.000 0.828 47 D CB -0.475 40.375 40.800 0.083 0.000 0.963 47 D HN 0.185 nan 8.370 nan 0.000 0.450 48 F N 1.634 121.610 119.950 0.044 0.000 2.091 48 F HA -0.274 4.240 4.527 -0.022 0.000 0.299 48 F C 2.237 178.080 175.800 0.072 0.000 1.103 48 F CA 2.046 60.073 58.000 0.045 0.000 1.228 48 F CB -0.267 38.751 39.000 0.030 0.000 0.984 48 F HN -0.042 nan 8.300 nan 0.000 0.477 49 A N -0.104 122.867 122.820 0.251 0.000 1.902 49 A HA -0.197 4.110 4.320 -0.022 0.000 0.217 49 A C 2.102 179.848 177.584 0.270 0.000 1.181 49 A CA 1.869 54.035 52.037 0.214 0.000 0.623 49 A CB -0.840 18.333 19.000 0.288 0.000 0.818 49 A HN 0.595 nan 8.150 nan 0.000 0.443 50 E N -0.633 119.709 120.200 0.237 0.000 2.107 50 E HA -0.163 4.174 4.350 -0.022 0.000 0.191 50 E C 2.061 178.685 176.600 0.040 0.000 0.982 50 E CA 1.244 57.732 56.400 0.147 0.000 0.809 50 E CB -0.090 29.584 29.700 -0.042 0.000 0.756 50 E HN 0.691 nan 8.360 nan 0.000 0.459 51 K N 0.710 121.082 120.400 -0.048 0.000 2.044 51 K HA -0.101 4.206 4.320 -0.022 0.000 0.204 51 K C 1.810 178.306 176.600 -0.174 0.000 1.049 51 K CA 1.011 57.235 56.287 -0.106 0.000 0.945 51 K CB 0.352 32.779 32.500 -0.123 0.000 0.724 51 K HN -0.088 nan 8.250 nan 0.000 0.440 52 E N 0.046 120.027 120.200 -0.366 0.000 2.307 52 E HA 0.041 4.377 4.350 -0.022 0.000 0.195 52 E C 1.906 178.359 176.600 -0.246 0.000 0.975 52 E CA 0.420 56.561 56.400 -0.431 0.000 0.878 52 E CB 0.530 29.639 29.700 -0.984 0.000 0.845 52 E HN 0.327 nan 8.360 nan 0.000 0.488 53 L N -1.126 120.002 121.223 -0.157 0.000 2.433 53 L HA 0.157 4.484 4.340 -0.022 0.000 0.200 53 L C 2.150 178.974 176.870 -0.077 0.000 1.059 53 L CA 0.138 54.917 54.840 -0.101 0.000 0.835 53 L CB -0.382 41.622 42.059 -0.092 0.000 1.076 53 L HN -0.048 nan 8.230 nan 0.000 0.481 54 F N 1.456 121.380 119.950 -0.043 0.000 2.120 54 F HA -0.165 4.349 4.527 -0.021 0.000 0.300 54 F C -0.190 175.595 175.800 -0.024 0.000 1.095 54 F CA 1.931 59.920 58.000 -0.017 0.000 1.249 54 F CB -1.722 37.271 39.000 -0.011 0.000 0.995 54 F HN 0.148 nan 8.300 nan 0.000 0.480 55 P HA -0.105 nan 4.420 nan 0.000 0.223 55 P C 1.371 178.682 177.300 0.019 0.000 1.151 55 P CA 1.336 64.472 63.100 0.058 0.000 0.787 55 P CB -0.272 31.442 31.700 0.022 0.000 0.788 56 I N -5.868 114.698 120.570 -0.007 0.000 4.057 56 I HA 0.360 4.517 4.170 -0.022 0.000 0.334 56 I C 1.851 177.947 176.117 -0.036 0.000 1.308 56 I CA 0.076 61.361 61.300 -0.024 0.000 1.125 56 I CB -0.483 37.493 38.000 -0.038 0.000 1.034 56 I HN -0.261 nan 8.210 nan 0.000 0.401 57 A N 2.170 124.963 122.820 -0.045 0.000 1.892 57 A HA -0.146 4.161 4.320 -0.022 0.000 0.218 57 A C 2.596 180.148 177.584 -0.053 0.000 1.188 57 A CA 2.420 54.417 52.037 -0.067 0.000 0.631 57 A CB -1.039 17.905 19.000 -0.093 0.000 0.822 57 A HN 0.598 nan 8.150 nan 0.000 0.447 58 A N -1.159 121.639 122.820 -0.037 0.000 1.902 58 A HA -0.233 4.074 4.320 -0.022 0.000 0.217 58 A C 2.235 179.794 177.584 -0.042 0.000 1.181 58 A CA 1.873 53.885 52.037 -0.043 0.000 0.623 58 A CB -0.611 18.372 19.000 -0.029 0.000 0.818 58 A HN 0.679 nan 8.150 nan 0.000 0.443 59 Q N -0.317 119.466 119.800 -0.029 0.000 2.050 59 Q HA -0.125 4.202 4.340 -0.022 0.000 0.202 59 Q C 2.026 178.011 176.000 -0.025 0.000 0.980 59 Q CA 1.857 57.648 55.803 -0.021 0.000 0.840 59 Q CB -0.217 28.514 28.738 -0.011 0.000 0.898 59 Q HN 0.395 nan 8.270 nan 0.000 0.424 60 V N 1.440 121.333 119.914 -0.035 0.000 2.324 60 V HA -0.292 3.815 4.120 -0.022 0.000 0.250 60 V C 1.917 177.972 176.094 -0.066 0.000 1.060 60 V CA 2.337 64.614 62.300 -0.039 0.000 1.042 60 V CB -0.637 31.154 31.823 -0.053 0.000 0.650 60 V HN 0.536 nan 8.190 nan 0.000 0.450 61 D N -0.391 119.954 120.400 -0.091 0.000 2.103 61 D HA -0.198 4.429 4.640 -0.022 0.000 0.199 61 D C 2.248 178.433 176.300 -0.192 0.000 0.978 61 D CA 1.468 55.377 54.000 -0.152 0.000 0.829 61 D CB -0.190 40.536 40.800 -0.123 0.000 0.981 61 D HN 0.345 nan 8.370 nan 0.000 0.464 62 K N 0.001 120.340 120.400 -0.101 0.000 2.057 62 K HA -0.105 4.201 4.320 -0.022 0.000 0.206 62 K C 1.267 177.876 176.600 0.015 0.000 1.050 62 K CA 1.221 57.474 56.287 -0.056 0.000 0.935 62 K CB 0.067 32.550 32.500 -0.027 0.000 0.715 62 K HN 0.174 nan 8.250 nan 0.000 0.439 63 E N -0.412 119.806 120.200 0.029 0.000 2.476 63 E HA 0.036 4.373 4.350 -0.022 0.000 0.196 63 E C -0.884 175.833 176.600 0.196 0.000 1.029 63 E CA -0.143 56.323 56.400 0.109 0.000 0.896 63 E CB 0.279 30.015 29.700 0.060 0.000 1.012 63 E HN 0.336 nan 8.360 nan 0.000 0.475 64 H N -0.087 118.978 119.070 -0.008 0.000 2.626 64 H HA -0.191 4.352 4.556 -0.022 0.000 0.317 64 H C -0.556 174.783 175.328 0.019 0.000 1.140 64 H CA 0.153 56.199 56.048 -0.004 0.000 1.134 64 H CB -1.278 28.467 29.762 -0.029 0.000 1.486 64 H HN 0.115 nan 8.280 nan 0.000 0.417 65 L N 1.156 122.439 121.223 0.101 0.000 2.280 65 L HA 0.322 4.649 4.340 -0.022 0.000 0.287 65 L C -0.215 176.732 176.870 0.129 0.000 1.023 65 L CA -0.707 54.199 54.840 0.110 0.000 0.819 65 L CB 0.447 42.547 42.059 0.068 0.000 1.212 65 L HN 0.164 nan 8.230 nan 0.000 0.420 66 F N 8.447 128.422 119.950 0.042 0.000 2.578 66 F HA 0.350 4.863 4.527 -0.022 0.000 0.381 66 F C -1.554 174.276 175.800 0.049 0.000 1.069 66 F CA -1.390 56.641 58.000 0.052 0.000 1.231 66 F CB 0.478 39.519 39.000 0.068 0.000 1.086 66 F HN 0.506 nan 8.300 nan 0.000 0.564 67 P HA 0.190 nan 4.420 nan 0.000 0.219 67 P C 0.069 177.119 177.300 -0.416 0.000 1.832 67 P CA 0.145 63.025 63.100 -0.367 0.000 1.014 67 P CB 0.338 31.872 31.700 -0.277 0.000 1.939 68 A N 2.507 125.200 122.820 -0.213 0.000 1.883 68 A HA -0.121 4.186 4.320 -0.022 0.000 0.217 68 A C 2.237 179.843 177.584 0.037 0.000 1.186 68 A CA 2.000 54.059 52.037 0.037 0.000 0.624 68 A CB -1.241 17.950 19.000 0.319 0.000 0.822 68 A HN 0.372 nan 8.150 nan 0.000 0.444 69 A N -0.991 121.847 122.820 0.030 0.000 1.902 69 A HA -0.175 4.132 4.320 -0.022 0.000 0.217 69 A C 2.087 179.700 177.584 0.049 0.000 1.181 69 A CA 1.941 54.003 52.037 0.041 0.000 0.623 69 A CB -0.493 18.526 19.000 0.032 0.000 0.818 69 A HN 0.541 nan 8.150 nan 0.000 0.443 70 Q N -0.513 119.303 119.800 0.027 0.000 2.123 70 Q HA -0.010 4.317 4.340 -0.022 0.000 0.199 70 Q C 1.989 178.066 176.000 0.129 0.000 0.966 70 Q CA 1.397 57.262 55.803 0.104 0.000 0.845 70 Q CB -0.560 28.211 28.738 0.054 0.000 0.907 70 Q HN 0.424 nan 8.270 nan 0.000 0.439 71 V N 0.849 120.767 119.914 0.006 0.000 2.427 71 V HA -0.252 3.855 4.120 -0.022 0.000 0.248 71 V C 2.150 178.272 176.094 0.047 0.000 1.051 71 V CA 1.786 64.088 62.300 0.003 0.000 1.048 71 V CB -0.441 31.346 31.823 -0.060 0.000 0.666 71 V HN 0.260 nan 8.190 nan 0.000 0.456 72 K N 0.982 121.420 120.400 0.064 0.000 2.026 72 K HA -0.162 4.145 4.320 -0.022 0.000 0.208 72 K C 2.063 178.697 176.600 0.056 0.000 1.048 72 K CA 1.651 57.975 56.287 0.061 0.000 0.929 72 K CB -0.337 32.201 32.500 0.063 0.000 0.713 72 K HN 0.374 nan 8.250 nan 0.000 0.439 73 K N -0.138 120.320 120.400 0.097 0.000 2.057 73 K HA -0.114 4.193 4.320 -0.022 0.000 0.207 73 K C 2.260 178.857 176.600 -0.004 0.000 1.049 73 K CA 1.957 58.319 56.287 0.126 0.000 0.931 73 K CB -0.223 32.464 32.500 0.311 0.000 0.714 73 K HN 0.195 nan 8.250 nan 0.000 0.440 74 M N 0.127 119.677 119.600 -0.083 0.000 2.108 74 M HA -0.147 4.320 4.480 -0.022 0.000 0.261 74 M C 2.349 178.567 176.300 -0.136 0.000 1.066 74 M CA 1.819 56.955 55.300 -0.273 0.000 1.107 74 M CB -0.640 31.838 32.600 -0.204 0.000 1.356 74 M HN 0.355 nan 8.290 nan 0.000 0.406 75 G N -0.285 108.488 108.800 -0.045 0.000 2.440 75 G HA2 -0.174 3.773 3.960 -0.022 0.000 0.218 75 G HA3 -0.174 3.773 3.960 -0.022 0.000 0.218 75 G C 1.501 176.388 174.900 -0.022 0.000 1.154 75 G CA 1.022 46.114 45.100 -0.014 0.000 0.767 75 G HN 0.579 nan 8.290 nan 0.000 0.552 76 G N 0.642 109.429 108.800 -0.020 0.000 2.432 76 G HA2 -0.102 3.845 3.960 -0.022 0.000 0.219 76 G HA3 -0.102 3.845 3.960 -0.022 0.000 0.219 76 G C 1.710 176.589 174.900 -0.035 0.000 1.135 76 G CA 0.532 45.624 45.100 -0.014 0.000 0.767 76 G HN 0.436 nan 8.290 nan 0.000 0.550 77 L N -0.049 121.127 121.223 -0.078 0.000 2.395 77 L HA 0.209 4.536 4.340 -0.022 0.000 0.218 77 L C 2.193 179.011 176.870 -0.087 0.000 1.130 77 L CA 0.644 55.423 54.840 -0.102 0.000 0.826 77 L CB 0.028 41.965 42.059 -0.203 0.000 0.941 77 L HN 0.423 nan 8.230 nan 0.000 0.451 78 G N -0.513 108.245 108.800 -0.071 0.000 2.176 78 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.232 78 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.232 78 G C 0.777 175.645 174.900 -0.053 0.000 0.986 78 G CA 0.173 45.243 45.100 -0.050 0.000 0.643 78 G HN 0.258 nan 8.290 nan 0.000 0.522 79 L N -0.057 121.118 121.223 -0.080 0.000 2.362 79 L HA 0.202 4.529 4.340 -0.022 0.000 0.219 79 L C 2.507 179.374 176.870 -0.006 0.000 1.134 79 L CA 0.871 55.674 54.840 -0.063 0.000 0.807 79 L CB -0.187 41.791 42.059 -0.135 0.000 0.927 79 L HN 0.327 nan 8.230 nan 0.000 0.447 80 L N -0.583 120.641 121.223 0.001 0.000 2.592 80 L HA 0.193 4.520 4.340 -0.022 0.000 0.227 80 L C 0.939 177.836 176.870 0.044 0.000 1.127 80 L CA -0.024 54.843 54.840 0.045 0.000 0.884 80 L CB 0.030 42.129 42.059 0.067 0.000 1.065 80 L HN 0.147 nan 8.230 nan 0.000 0.457 81 A N -0.804 122.021 122.820 0.009 0.000 3.415 81 A HA 0.384 4.691 4.320 -0.022 0.000 0.244 81 A C 0.987 178.549 177.584 -0.037 0.000 0.988 81 A CA -0.392 51.646 52.037 0.002 0.000 0.991 81 A CB 0.197 19.223 19.000 0.043 0.000 1.240 81 A HN 0.081 nan 8.150 nan 0.000 0.541 82 M N -0.756 118.792 119.600 -0.086 0.000 2.193 82 M HA -0.033 4.434 4.480 -0.022 0.000 0.265 82 M C 1.180 177.434 176.300 -0.077 0.000 1.071 82 M CA 1.525 56.774 55.300 -0.085 0.000 1.140 82 M CB -0.153 32.396 32.600 -0.084 0.000 1.369 82 M HN 0.558 nan 8.290 nan 0.000 0.423 83 D N 0.601 120.942 120.400 -0.098 0.000 2.336 83 D HA 0.107 4.734 4.640 -0.022 0.000 0.228 83 D C -0.523 175.770 176.300 -0.012 0.000 1.120 83 D CA 0.072 54.063 54.000 -0.015 0.000 0.839 83 D CB 0.373 41.229 40.800 0.094 0.000 0.932 83 D HN -0.084 nan 8.370 nan 0.000 0.509 84 V N 1.843 121.745 119.914 -0.021 0.000 2.481 84 V HA 0.363 4.470 4.120 -0.022 0.000 0.286 84 V C -2.016 174.074 176.094 -0.006 0.000 1.042 84 V CA -1.896 60.399 62.300 -0.008 0.000 0.928 84 V CB 1.542 33.369 31.823 0.006 0.000 0.986 84 V HN 0.055 nan 8.190 nan 0.000 0.462 85 P HA 0.099 nan 4.420 nan 0.000 0.266 85 P C 0.693 177.993 177.300 0.001 0.000 1.195 85 P CA 0.056 63.153 63.100 -0.004 0.000 0.768 85 P CB 0.526 32.224 31.700 -0.005 0.000 0.838 86 E N 1.758 121.956 120.200 -0.003 0.000 2.265 86 E HA -0.219 4.118 4.350 -0.022 0.000 0.196 86 E C 1.096 177.699 176.600 0.005 0.000 0.996 86 E CA 1.196 57.595 56.400 -0.000 0.000 0.832 86 E CB -0.077 29.619 29.700 -0.005 0.000 0.756 86 E HN 0.621 nan 8.360 nan 0.000 0.491 87 E N 0.506 120.709 120.200 0.005 0.000 2.204 87 E HA -0.109 4.228 4.350 -0.022 0.000 0.195 87 E C 1.423 178.033 176.600 0.017 0.000 0.990 87 E CA 0.661 57.067 56.400 0.009 0.000 0.821 87 E CB 0.057 29.761 29.700 0.007 0.000 0.750 87 E HN 0.229 nan 8.360 nan 0.000 0.477 88 L N -0.459 120.777 121.223 0.021 0.000 2.741 88 L HA 0.285 4.612 4.340 -0.022 0.000 0.237 88 L C 1.013 177.908 176.870 0.041 0.000 1.178 88 L CA 0.073 54.934 54.840 0.035 0.000 0.973 88 L CB 0.291 42.373 42.059 0.040 0.000 1.255 88 L HN 0.290 nan 8.230 nan 0.000 0.498 89 G N -0.139 108.678 108.800 0.028 0.000 2.159 89 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.256 89 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.256 89 G C 0.571 175.486 174.900 0.024 0.000 0.977 89 G CA -0.069 45.047 45.100 0.027 0.000 0.652 89 G HN 0.519 nan 8.290 nan 0.000 0.531 90 G N -1.154 107.658 108.800 0.020 0.000 2.588 90 G HA2 0.669 4.616 3.960 -0.022 0.000 0.281 90 G HA3 0.669 4.616 3.960 -0.022 0.000 0.281 90 G C 1.214 176.111 174.900 -0.005 0.000 1.236 90 G CA 0.521 45.627 45.100 0.010 0.000 0.969 90 G HN 1.243 nan 8.290 nan 0.000 0.504 91 A N -1.320 121.489 122.820 -0.017 0.000 2.119 91 A HA 0.407 4.714 4.320 -0.022 0.000 0.216 91 A C 2.079 179.645 177.584 -0.030 0.000 1.152 91 A CA 1.496 53.516 52.037 -0.029 0.000 0.708 91 A CB -0.655 18.319 19.000 -0.043 0.000 0.805 91 A HN 2.390 nan 8.150 nan 0.000 0.460 92 G N -1.069 107.717 108.800 -0.024 0.000 2.198 92 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.260 92 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.260 92 G C 0.196 175.080 174.900 -0.025 0.000 1.025 92 G CA 0.744 45.832 45.100 -0.021 0.000 0.769 92 G HN 0.437 nan 8.290 nan 0.000 0.507 93 L N -0.614 120.589 121.223 -0.033 0.000 2.874 93 L HA 0.731 5.058 4.340 -0.022 0.000 0.229 93 L C 0.721 177.593 176.870 0.004 0.000 1.200 93 L CA -0.548 54.268 54.840 -0.039 0.000 0.976 93 L CB 0.408 42.418 42.059 -0.082 0.000 1.887 93 L HN 0.361 nan 8.230 nan 0.000 0.543 94 D N -3.160 117.260 120.400 0.033 0.000 2.585 94 D HA 0.148 4.775 4.640 -0.022 0.000 0.254 94 D C 0.311 176.702 176.300 0.151 0.000 1.067 94 D CA -0.539 53.521 54.000 0.100 0.000 1.090 94 D CB 0.610 41.470 40.800 0.100 0.000 1.408 94 D HN 0.375 nan 8.370 nan 0.000 0.554 95 Y N -0.855 119.446 120.300 0.003 0.000 2.293 95 Y HA -0.074 4.463 4.550 -0.022 0.000 0.291 95 Y C 2.159 178.098 175.900 0.064 0.000 1.137 95 Y CA 0.497 58.633 58.100 0.061 0.000 1.202 95 Y CB 0.091 38.538 38.460 -0.022 0.000 0.990 95 Y HN 0.311 nan 8.280 nan 0.000 0.537 96 L N 0.145 121.429 121.223 0.101 0.000 2.042 96 L HA -0.222 4.104 4.340 -0.022 0.000 0.210 96 L C 2.394 179.272 176.870 0.014 0.000 1.076 96 L CA 2.081 56.892 54.840 -0.048 0.000 0.749 96 L CB -1.023 40.914 42.059 -0.203 0.000 0.893 96 L HN 0.151 nan 8.230 nan 0.000 0.432 97 A N -1.352 121.550 122.820 0.136 0.000 1.877 97 A HA -0.301 4.005 4.320 -0.022 0.000 0.216 97 A C 2.313 179.879 177.584 -0.030 0.000 1.186 97 A CA 1.849 53.865 52.037 -0.034 0.000 0.620 97 A CB -1.296 17.576 19.000 -0.214 0.000 0.822 97 A HN 0.640 nan 8.150 nan 0.000 0.443 98 Y N 0.863 121.051 120.300 -0.187 0.000 2.128 98 Y HA -0.173 4.364 4.550 -0.023 0.000 0.284 98 Y C 2.602 178.393 175.900 -0.182 0.000 1.154 98 Y CA 1.328 59.269 58.100 -0.265 0.000 1.149 98 Y CB -0.733 37.393 38.460 -0.556 0.000 0.976 98 Y HN 0.298 nan 8.280 nan 0.000 0.505 99 A N 0.142 122.808 122.820 -0.257 0.000 1.930 99 A HA -0.119 4.188 4.320 -0.022 0.000 0.217 99 A C 2.346 179.894 177.584 -0.060 0.000 1.175 99 A CA 1.756 53.663 52.037 -0.216 0.000 0.627 99 A CB -1.063 17.943 19.000 0.011 0.000 0.815 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 I N -0.213 120.347 120.570 -0.017 0.000 2.142 100 I HA -0.281 3.876 4.170 -0.022 0.000 0.240 100 I C 3.005 179.123 176.117 0.002 0.000 1.078 100 I CA 1.167 62.497 61.300 0.050 0.000 1.343 100 I CB -0.373 37.631 38.000 0.007 0.000 1.046 100 I HN 0.341 nan 8.210 nan 0.000 0.405 101 A N 0.381 123.170 122.820 -0.051 0.000 1.908 101 A HA -0.232 4.075 4.320 -0.022 0.000 0.218 101 A C 2.361 179.899 177.584 -0.077 0.000 1.181 101 A CA 1.534 53.540 52.037 -0.051 0.000 0.627 101 A CB -0.537 18.433 19.000 -0.050 0.000 0.818 101 A HN 0.307 nan 8.150 nan 0.000 0.445 102 M N -0.501 118.989 119.600 -0.183 0.000 2.149 102 M HA -0.162 4.305 4.480 -0.022 0.000 0.261 102 M C 2.051 178.289 176.300 -0.104 0.000 1.064 102 M CA 1.972 57.141 55.300 -0.218 0.000 1.102 102 M CB -1.086 31.238 32.600 -0.459 0.000 1.369 102 M HN 0.725 nan 8.290 nan 0.000 0.408 103 E N -0.267 119.899 120.200 -0.057 0.000 2.072 103 E HA -0.180 4.157 4.350 -0.022 0.000 0.190 103 E C 1.688 178.297 176.600 0.016 0.000 0.982 103 E CA 0.879 57.275 56.400 -0.007 0.000 0.803 103 E CB 0.225 29.950 29.700 0.042 0.000 0.755 103 E HN 0.349 nan 8.360 nan 0.000 0.453 104 E N 0.800 121.022 120.200 0.037 0.000 2.077 104 E HA -0.179 4.158 4.350 -0.022 0.000 0.193 104 E C 2.191 178.832 176.600 0.069 0.000 0.989 104 E CA 0.631 57.075 56.400 0.073 0.000 0.800 104 E CB -0.190 29.562 29.700 0.087 0.000 0.746 104 E HN 0.363 nan 8.360 nan 0.000 0.452 105 I N 1.293 121.886 120.570 0.040 0.000 2.163 105 I HA -0.204 3.953 4.170 -0.022 0.000 0.243 105 I C 2.225 178.333 176.117 -0.015 0.000 1.085 105 I CA 1.195 62.520 61.300 0.040 0.000 1.347 105 I CB -1.313 36.700 38.000 0.020 0.000 1.044 105 I HN -0.048 nan 8.210 nan 0.000 0.408 106 S N 0.056 115.738 115.700 -0.030 0.000 2.428 106 S HA -0.142 4.315 4.470 -0.022 0.000 0.230 106 S C 2.055 176.601 174.600 -0.091 0.000 1.014 106 S CA 0.755 58.925 58.200 -0.050 0.000 0.957 106 S CB -0.280 62.900 63.200 -0.033 0.000 0.784 106 S HN 0.379 nan 8.310 nan 0.000 0.499 107 R N 1.170 121.626 120.500 -0.073 0.000 2.105 107 R HA -0.103 4.224 4.340 -0.022 0.000 0.239 107 R C 2.351 178.444 176.300 -0.345 0.000 1.135 107 R CA 1.544 57.591 56.100 -0.087 0.000 0.967 107 R CB -0.661 29.674 30.300 0.060 0.000 0.861 107 R HN 0.441 nan 8.270 nan 0.000 0.442 108 G N -0.253 108.296 108.800 -0.419 0.000 2.394 108 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.214 108 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.214 108 G C 0.042 174.583 174.900 -0.597 0.000 1.176 108 G CA 0.827 45.397 45.100 -0.882 0.000 0.786 108 G HN 0.447 nan 8.290 nan 0.000 0.533 109 C N -0.671 118.465 119.300 -0.274 0.000 2.817 109 C HA 0.696 5.143 4.460 -0.022 0.000 0.385 109 C C 1.430 176.371 174.990 -0.081 0.000 1.050 109 C CA -0.253 58.668 59.018 -0.161 0.000 1.245 109 C CB 0.631 28.296 27.740 -0.125 0.000 1.706 109 C HN 0.570 nan 8.230 nan 0.000 0.488 110 A N 3.550 126.342 122.820 -0.047 0.000 1.969 110 A HA 0.006 4.313 4.320 -0.022 0.000 0.218 110 A C 2.123 179.719 177.584 0.019 0.000 1.169 110 A CA 2.313 54.346 52.037 -0.007 0.000 0.635 110 A CB -0.346 18.663 19.000 0.014 0.000 0.810 110 A HN 0.970 nan 8.150 nan 0.000 0.445 111 S N -0.588 115.116 115.700 0.007 0.000 2.371 111 S HA -0.106 4.351 4.470 -0.022 0.000 0.224 111 S C 2.031 176.646 174.600 0.025 0.000 1.029 111 S CA 1.651 59.870 58.200 0.031 0.000 0.978 111 S CB -0.471 62.736 63.200 0.012 0.000 0.833 111 S HN 0.665 nan 8.310 nan 0.000 0.466 112 T N 1.673 116.217 114.554 -0.016 0.000 2.788 112 T HA -0.063 4.274 4.350 -0.022 0.000 0.268 112 T C 2.018 176.729 174.700 0.019 0.000 1.044 112 T CA 1.322 63.411 62.100 -0.018 0.000 1.139 112 T CB -0.782 68.075 68.868 -0.019 0.000 0.867 112 T HN 0.548 nan 8.240 nan 0.000 0.454 113 G N 0.628 109.438 108.800 0.017 0.000 2.459 113 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.217 113 G HA3 -0.190 3.757 3.960 -0.022 0.000 0.217 113 G C 1.720 176.651 174.900 0.051 0.000 1.183 113 G CA 0.917 46.030 45.100 0.021 0.000 0.776 113 G HN 0.438 nan 8.290 nan 0.000 0.552 114 V N 0.889 120.851 119.914 0.081 0.000 2.427 114 V HA -0.058 4.048 4.120 -0.022 0.000 0.248 114 V C 2.798 178.961 176.094 0.115 0.000 1.051 114 V CA 1.507 63.869 62.300 0.104 0.000 1.048 114 V CB -0.296 31.638 31.823 0.184 0.000 0.666 114 V HN 0.452 nan 8.190 nan 0.000 0.456 115 I N -0.234 120.415 120.570 0.133 0.000 2.194 115 I HA -0.340 3.817 4.170 -0.022 0.000 0.246 115 I C 2.538 178.744 176.117 0.148 0.000 1.093 115 I CA 2.619 64.021 61.300 0.170 0.000 1.355 115 I CB -0.349 37.757 38.000 0.176 0.000 1.046 115 I HN 0.413 nan 8.210 nan 0.000 0.413 116 M N -0.353 119.316 119.600 0.115 0.000 2.156 116 M HA -0.186 4.281 4.480 -0.022 0.000 0.264 116 M C 2.462 178.861 176.300 0.166 0.000 1.067 116 M CA 1.850 57.222 55.300 0.121 0.000 1.131 116 M CB -0.053 32.599 32.600 0.086 0.000 1.368 116 M HN 0.118 nan 8.290 nan 0.000 0.416 117 S N 0.007 115.801 115.700 0.158 0.000 2.368 117 S HA -0.118 4.339 4.470 -0.022 0.000 0.225 117 S C 1.754 176.437 174.600 0.138 0.000 1.030 117 S CA 1.524 59.844 58.200 0.199 0.000 0.999 117 S CB -0.413 62.843 63.200 0.094 0.000 0.844 117 S HN 0.465 nan 8.310 nan 0.000 0.459 118 V N 1.999 121.976 119.914 0.104 0.000 2.332 118 V HA -0.171 3.936 4.120 -0.022 0.000 0.248 118 V C 2.321 178.513 176.094 0.164 0.000 1.055 118 V CA 2.229 64.594 62.300 0.108 0.000 1.038 118 V CB -0.990 30.916 31.823 0.138 0.000 0.651 118 V HN 0.538 nan 8.190 nan 0.000 0.450 119 N N 0.241 119.048 118.700 0.177 0.000 2.106 119 N HA -0.136 4.591 4.740 -0.022 0.000 0.188 119 N C 1.739 177.363 175.510 0.190 0.000 1.029 119 N CA 1.529 54.711 53.050 0.220 0.000 0.848 119 N CB -0.188 38.419 38.487 0.201 0.000 1.007 119 N HN 0.429 nan 8.380 nan 0.000 0.423 120 N N -0.540 118.212 118.700 0.086 0.000 2.039 120 N HA -0.071 4.656 4.740 -0.022 0.000 0.193 120 N C 1.425 176.890 175.510 -0.076 0.000 1.044 120 N CA 1.373 54.375 53.050 -0.079 0.000 0.847 120 N CB -0.231 38.044 38.487 -0.354 0.000 1.030 120 N HN 0.205 nan 8.380 nan 0.000 0.422 121 S N 0.563 116.255 115.700 -0.013 0.000 2.404 121 S HA 0.213 4.670 4.470 -0.022 0.000 0.223 121 S C 2.082 176.692 174.600 0.018 0.000 1.040 121 S CA 0.263 58.491 58.200 0.047 0.000 0.957 121 S CB 0.278 63.560 63.200 0.136 0.000 0.826 121 S HN 0.185 nan 8.310 nan 0.000 0.491 122 L N -0.885 120.336 121.223 -0.003 0.000 2.408 122 L HA 0.184 4.511 4.340 -0.022 0.000 0.215 122 L C 2.082 179.078 176.870 0.211 0.000 1.081 122 L CA 0.788 55.569 54.840 -0.099 0.000 0.840 122 L CB -0.268 41.591 42.059 -0.333 0.000 1.002 122 L HN 0.312 nan 8.230 nan 0.000 0.468 123 Y N 0.678 121.045 120.300 0.113 0.000 2.259 123 Y HA 0.070 4.607 4.550 -0.023 0.000 0.285 123 Y C 2.212 178.154 175.900 0.069 0.000 1.130 123 Y CA 0.981 59.152 58.100 0.119 0.000 1.144 123 Y CB -0.134 38.383 38.460 0.094 0.000 1.093 123 Y HN -0.154 nan 8.280 nan 0.000 0.507 124 L N -0.013 121.177 121.223 -0.055 0.000 2.141 124 L HA -0.059 4.268 4.340 -0.022 0.000 0.209 124 L C 2.579 179.390 176.870 -0.099 0.000 1.094 124 L CA 1.138 55.894 54.840 -0.140 0.000 0.763 124 L CB -1.182 40.906 42.059 0.048 0.000 0.908 124 L HN 0.478 nan 8.230 nan 0.000 0.437 125 G N 1.269 110.053 108.800 -0.026 0.000 2.514 125 G HA2 -0.225 3.722 3.960 -0.022 0.000 0.217 125 G HA3 -0.225 3.722 3.960 -0.022 0.000 0.217 125 G C -0.545 174.369 174.900 0.024 0.000 1.198 125 G CA 0.945 46.047 45.100 0.002 0.000 0.780 125 G HN 0.316 nan 8.290 nan 0.000 0.565 126 P HA -0.023 nan 4.420 nan 0.000 0.218 126 P C 1.975 179.362 177.300 0.145 0.000 1.149 126 P CA 0.878 64.129 63.100 0.252 0.000 0.817 126 P CB -0.102 31.737 31.700 0.232 0.000 0.785 127 I N -0.851 119.682 120.570 -0.062 0.000 2.252 127 I HA -0.201 3.956 4.170 -0.022 0.000 0.245 127 I C 2.681 178.755 176.117 -0.071 0.000 1.102 127 I CA 1.127 62.353 61.300 -0.123 0.000 1.385 127 I CB -0.723 37.119 38.000 -0.263 0.000 1.064 127 I HN -0.145 nan 8.210 nan 0.000 0.414 128 L N 0.678 121.854 121.223 -0.077 0.000 2.017 128 L HA -0.243 4.084 4.340 -0.022 0.000 0.208 128 L C 2.653 179.438 176.870 -0.143 0.000 1.073 128 L CA 1.644 56.435 54.840 -0.082 0.000 0.745 128 L CB -0.430 41.586 42.059 -0.072 0.000 0.894 128 L HN 0.240 nan 8.230 nan 0.000 0.432 129 K N -0.737 119.532 120.400 -0.219 0.000 2.167 129 K HA -0.084 4.222 4.320 -0.022 0.000 0.203 129 K C 1.394 177.543 176.600 -0.751 0.000 1.052 129 K CA 1.171 57.145 56.287 -0.523 0.000 0.956 129 K CB 0.216 32.289 32.500 -0.713 0.000 0.735 129 K HN 0.153 nan 8.250 nan 0.000 0.451 130 F N -0.681 119.226 119.950 -0.071 0.000 2.784 130 F HA 0.312 4.828 4.527 -0.019 0.000 0.323 130 F C 1.044 176.786 175.800 -0.096 0.000 1.085 130 F CA -0.488 57.464 58.000 -0.081 0.000 1.196 130 F CB 0.526 39.469 39.000 -0.095 0.000 1.053 130 F HN -0.096 nan 8.300 nan 0.000 0.578 131 G N 0.482 109.302 108.800 0.034 0.000 2.537 131 G HA2 0.394 4.341 3.960 -0.022 0.000 0.273 131 G HA3 0.394 4.341 3.960 -0.022 0.000 0.273 131 G C 0.015 174.912 174.900 -0.006 0.000 1.189 131 G CA -0.224 44.868 45.100 -0.013 0.000 0.881 131 G HN 0.172 nan 8.290 nan 0.000 0.535 132 S N -0.500 115.202 115.700 0.002 0.000 2.614 132 S HA 0.474 4.931 4.470 -0.022 0.000 0.265 132 S C 1.878 176.497 174.600 0.031 0.000 1.303 132 S CA 0.512 58.723 58.200 0.018 0.000 1.000 132 S CB 1.174 64.391 63.200 0.028 0.000 0.935 132 S HN 1.119 nan 8.310 nan 0.000 0.551 133 K N 1.226 121.644 120.400 0.030 0.000 2.034 133 K HA -0.216 4.091 4.320 -0.022 0.000 0.214 133 K C 1.824 178.461 176.600 0.062 0.000 1.051 133 K CA 2.543 58.852 56.287 0.037 0.000 0.931 133 K CB -1.914 30.604 32.500 0.029 0.000 0.715 133 K HN 0.896 nan 8.250 nan 0.000 0.446 134 E N 0.500 120.744 120.200 0.072 0.000 2.072 134 E HA -0.138 4.199 4.350 -0.022 0.000 0.191 134 E C 2.395 179.092 176.600 0.162 0.000 0.985 134 E CA 1.295 57.755 56.400 0.099 0.000 0.801 134 E CB -0.153 29.604 29.700 0.095 0.000 0.750 134 E HN 0.724 nan 8.360 nan 0.000 0.452 135 Q N 0.629 120.530 119.800 0.168 0.000 2.135 135 Q HA -0.175 4.151 4.340 -0.022 0.000 0.204 135 Q C 1.975 178.144 176.000 0.282 0.000 0.981 135 Q CA 1.403 57.361 55.803 0.259 0.000 0.856 135 Q CB -0.099 28.676 28.738 0.061 0.000 0.902 135 Q HN 0.206 nan 8.270 nan 0.000 0.425 136 K N 0.300 120.789 120.400 0.148 0.000 2.057 136 K HA -0.153 4.154 4.320 -0.022 0.000 0.206 136 K C 2.122 178.810 176.600 0.147 0.000 1.050 136 K CA 1.215 57.574 56.287 0.120 0.000 0.935 136 K CB 0.030 32.566 32.500 0.060 0.000 0.715 136 K HN 0.215 nan 8.250 nan 0.000 0.439 137 Q N -0.043 119.832 119.800 0.126 0.000 2.119 137 Q HA -0.092 4.235 4.340 -0.022 0.000 0.201 137 Q C 2.147 178.209 176.000 0.103 0.000 0.972 137 Q CA 1.367 57.231 55.803 0.101 0.000 0.847 137 Q CB -0.082 28.700 28.738 0.072 0.000 0.903 137 Q HN 0.324 nan 8.270 nan 0.000 0.433 138 A N -0.445 122.448 122.820 0.121 0.000 1.929 138 A HA -0.120 4.187 4.320 -0.022 0.000 0.216 138 A C 1.139 178.665 177.584 -0.096 0.000 1.176 138 A CA 0.940 52.956 52.037 -0.035 0.000 0.628 138 A CB -0.411 18.539 19.000 -0.083 0.000 0.816 138 A HN 0.500 nan 8.150 nan 0.000 0.444 139 W N -2.274 119.108 121.300 0.136 0.000 2.873 139 W HA 0.268 4.917 4.660 -0.019 0.000 0.282 139 W C 1.782 178.363 176.519 0.104 0.000 1.118 139 W CA 0.271 57.680 57.345 0.107 0.000 1.480 139 W CB 0.247 29.684 29.460 -0.039 0.000 0.954 139 W HN 0.025 nan 8.180 nan 0.000 0.591 140 V N -0.285 119.815 119.914 0.310 0.000 2.391 140 V HA -0.152 3.954 4.120 -0.022 0.000 0.237 140 V C 2.086 178.371 176.094 0.319 0.000 1.046 140 V CA 2.253 64.707 62.300 0.256 0.000 1.053 140 V CB -1.144 30.754 31.823 0.125 0.000 0.704 140 V HN -0.025 nan 8.190 nan 0.000 0.475 141 T N 1.395 116.080 114.554 0.218 0.000 2.685 141 T HA -0.134 4.203 4.350 -0.022 0.000 0.268 141 T C -0.355 174.436 174.700 0.152 0.000 1.034 141 T CA 2.192 64.384 62.100 0.153 0.000 1.149 141 T CB -1.274 67.652 68.868 0.097 0.000 0.860 141 T HN 0.434 nan 8.240 nan 0.000 0.449 142 P HA 0.128 nan 4.420 nan 0.000 0.237 142 P C 0.300 177.535 177.300 -0.108 0.000 1.178 142 P CA 0.628 63.743 63.100 0.026 0.000 0.766 142 P CB -0.187 31.493 31.700 -0.033 0.000 0.876 143 F N -0.970 119.050 119.950 0.118 0.000 2.791 143 F HA 0.170 4.685 4.527 -0.021 0.000 0.308 143 F C 1.312 177.188 175.800 0.127 0.000 1.138 143 F CA 0.003 58.089 58.000 0.143 0.000 1.294 143 F CB -0.170 39.003 39.000 0.289 0.000 0.975 143 F HN -0.118 nan 8.300 nan 0.000 0.512 144 T N -4.712 109.958 114.554 0.192 0.000 3.054 144 T HA 0.045 4.382 4.350 -0.022 0.000 0.255 144 T C 1.358 176.100 174.700 0.069 0.000 1.035 144 T CA 0.665 62.844 62.100 0.132 0.000 0.941 144 T CB 0.084 69.014 68.868 0.104 0.000 1.026 144 T HN 0.154 nan 8.240 nan 0.000 0.533 145 S N -0.180 115.548 115.700 0.045 0.000 2.780 145 S HA 0.539 4.996 4.470 -0.022 0.000 0.248 145 S C 1.702 176.311 174.600 0.016 0.000 1.036 145 S CA 0.414 58.625 58.200 0.018 0.000 1.061 145 S CB -0.051 63.151 63.200 0.004 0.000 1.037 145 S HN 1.112 nan 8.310 nan 0.000 0.584 146 G N 0.246 109.064 108.800 0.031 0.000 2.176 146 G HA2 -0.338 3.609 3.960 -0.022 0.000 0.253 146 G HA3 -0.338 3.609 3.960 -0.022 0.000 0.253 146 G C 0.619 175.538 174.900 0.032 0.000 0.979 146 G CA 0.987 46.114 45.100 0.045 0.000 0.641 146 G HN 0.829 nan 8.290 nan 0.000 0.530 147 D N 0.249 120.640 120.400 -0.016 0.000 2.120 147 D HA 0.301 4.928 4.640 -0.022 0.000 0.202 147 D C 1.131 177.374 176.300 -0.095 0.000 0.972 147 D CA 1.511 55.482 54.000 -0.048 0.000 0.837 147 D CB -0.122 40.630 40.800 -0.081 0.000 0.989 147 D HN 0.543 nan 8.370 nan 0.000 0.469 148 K N -0.127 120.155 120.400 -0.196 0.000 2.397 148 K HA 0.604 4.911 4.320 -0.022 0.000 0.253 148 K C -0.507 176.036 176.600 -0.093 0.000 0.932 148 K CA -0.380 55.707 56.287 -0.333 0.000 0.795 148 K CB 2.737 34.657 32.500 -0.967 0.000 1.159 148 K HN 0.567 nan 8.250 nan 0.000 0.424 149 I N -1.845 118.794 120.570 0.116 0.000 3.170 149 I HA 0.806 4.963 4.170 -0.022 0.000 0.312 149 I C -0.075 176.150 176.117 0.180 0.000 1.085 149 I CA -0.869 60.580 61.300 0.248 0.000 0.999 149 I CB 2.135 40.248 38.000 0.189 0.000 1.233 149 I HN 0.587 nan 8.210 nan 0.000 0.467 150 G N -0.010 108.707 108.800 -0.138 0.000 3.042 150 G HA2 0.738 4.685 3.960 -0.022 0.000 0.278 150 G HA3 0.738 4.685 3.960 -0.022 0.000 0.278 150 G C -1.125 173.681 174.900 -0.158 0.000 1.371 150 G CA -0.459 44.244 45.100 -0.662 0.000 1.009 150 G HN 1.221 nan 8.290 nan 0.000 0.523 151 C N -2.795 116.484 119.300 -0.035 0.000 3.332 151 C HA 0.866 5.313 4.460 -0.022 0.000 0.329 151 C C -1.560 173.660 174.990 0.383 0.000 1.434 151 C CA -1.388 57.760 59.018 0.217 0.000 1.314 151 C CB 0.907 28.753 27.740 0.178 0.000 1.664 151 C HN 0.934 nan 8.230 nan 0.000 0.457 152 F N 1.495 121.575 119.950 0.217 0.000 2.579 152 F HA 0.702 5.215 4.527 -0.023 0.000 0.325 152 F C -0.233 175.720 175.800 0.256 0.000 1.162 152 F CA -0.202 57.948 58.000 0.250 0.000 0.946 152 F CB 1.371 40.507 39.000 0.227 0.000 1.211 152 F HN 1.166 nan 8.300 nan 0.000 0.447 153 A N 7.064 129.834 122.820 -0.083 0.000 2.431 153 A HA 0.572 4.879 4.320 -0.022 0.000 0.318 153 A C -0.818 176.759 177.584 -0.011 0.000 1.330 153 A CA -0.323 51.731 52.037 0.029 0.000 0.804 153 A CB 0.789 19.879 19.000 0.149 0.000 1.135 153 A HN 0.914 nan 8.150 nan 0.000 0.483 154 L N 2.158 123.326 121.223 -0.091 0.000 2.519 154 L HA 0.337 4.663 4.340 -0.022 0.000 0.194 154 L C 1.129 178.033 176.870 0.058 0.000 1.072 154 L CA 1.271 56.049 54.840 -0.102 0.000 0.845 154 L CB -0.245 41.624 42.059 -0.316 0.000 1.138 154 L HN 0.445 nan 8.230 nan 0.000 0.487 155 S N 0.732 116.521 115.700 0.148 0.000 2.576 155 S HA 0.244 4.701 4.470 -0.022 0.000 0.272 155 S C -0.203 174.517 174.600 0.199 0.000 1.352 155 S CA -0.229 58.103 58.200 0.220 0.000 1.021 155 S CB 0.353 63.780 63.200 0.378 0.000 0.887 155 S HN 0.312 nan 8.310 nan 0.000 0.542 156 E N 0.589 120.902 120.200 0.188 0.000 2.416 156 E HA 0.268 4.604 4.350 -0.022 0.000 0.273 156 E C -2.130 174.543 176.600 0.121 0.000 0.935 156 E CA -2.147 54.324 56.400 0.120 0.000 0.784 156 E CB 1.123 30.881 29.700 0.097 0.000 1.301 156 E HN 0.174 nan 8.360 nan 0.000 0.454 157 P HA -0.148 nan 4.420 nan 0.000 0.217 157 P C 0.982 178.348 177.300 0.110 0.000 1.148 157 P CA 1.344 64.463 63.100 0.033 0.000 0.828 157 P CB 0.164 31.851 31.700 -0.022 0.000 0.783 158 G N -1.708 107.147 108.800 0.093 0.000 2.838 158 G HA2 -0.007 3.939 3.960 -0.022 0.000 0.210 158 G HA3 -0.007 3.939 3.960 -0.022 0.000 0.210 158 G C 0.210 175.170 174.900 0.100 0.000 1.153 158 G CA -0.103 45.050 45.100 0.088 0.000 0.778 158 G HN 0.340 nan 8.290 nan 0.000 0.539 159 N N -0.345 118.429 118.700 0.123 0.000 2.503 159 N HA 0.359 5.086 4.740 -0.022 0.000 0.287 159 N C 0.274 175.877 175.510 0.155 0.000 1.096 159 N CA -0.118 53.003 53.050 0.119 0.000 0.936 159 N CB 1.570 40.111 38.487 0.090 0.000 1.570 159 N HN -0.026 nan 8.380 nan 0.000 0.504 160 G N 0.744 109.631 108.800 0.145 0.000 2.766 160 G HA2 -0.017 3.930 3.960 -0.022 0.000 0.201 160 G HA3 -0.017 3.930 3.960 -0.022 0.000 0.201 160 G C 0.939 175.895 174.900 0.094 0.000 1.177 160 G CA 0.172 45.356 45.100 0.140 0.000 0.773 160 G HN 0.450 nan 8.290 nan 0.000 0.648 161 S N 0.842 116.583 115.700 0.069 0.000 2.370 161 S HA -0.103 4.354 4.470 -0.022 0.000 0.226 161 S C 1.157 175.803 174.600 0.077 0.000 1.033 161 S CA 1.243 59.478 58.200 0.059 0.000 1.011 161 S CB -0.201 63.025 63.200 0.043 0.000 0.852 161 S HN 0.372 nan 8.310 nan 0.000 0.457 162 D N 1.154 121.601 120.400 0.078 0.000 2.608 162 D HA 0.447 5.074 4.640 -0.022 0.000 0.224 162 D C 0.876 177.238 176.300 0.103 0.000 1.123 162 D CA -0.023 54.025 54.000 0.080 0.000 1.030 162 D CB 0.159 40.992 40.800 0.056 0.000 1.093 162 D HN 0.202 nan 8.370 nan 0.000 0.497 163 A N 1.654 124.563 122.820 0.149 0.000 1.972 163 A HA -0.025 4.282 4.320 -0.022 0.000 0.219 163 A C 2.097 179.808 177.584 0.211 0.000 1.169 163 A CA 1.402 53.538 52.037 0.165 0.000 0.635 163 A CB -0.439 18.643 19.000 0.137 0.000 0.810 163 A HN 0.491 nan 8.150 nan 0.000 0.446 164 G N -0.989 107.944 108.800 0.222 0.000 2.598 164 G HA2 0.177 4.124 3.960 -0.022 0.000 0.215 164 G HA3 0.177 4.124 3.960 -0.022 0.000 0.215 164 G C 1.278 176.170 174.900 -0.014 0.000 1.131 164 G CA 0.816 45.920 45.100 0.006 0.000 0.785 164 G HN 0.766 nan 8.290 nan 0.000 0.539 165 A N 0.351 123.185 122.820 0.022 0.000 2.255 165 A HA 0.617 4.924 4.320 -0.022 0.000 0.206 165 A C 1.620 179.226 177.584 0.037 0.000 1.193 165 A CA 0.618 52.667 52.037 0.019 0.000 0.794 165 A CB -0.469 18.548 19.000 0.030 0.000 0.794 165 A HN 0.819 nan 8.150 nan 0.000 0.481 166 A N 0.907 123.759 122.820 0.054 0.000 2.572 166 A HA 0.262 4.569 4.320 -0.022 0.000 0.256 166 A C 1.424 179.035 177.584 0.045 0.000 1.041 166 A CA 0.734 52.808 52.037 0.062 0.000 0.790 166 A CB -0.139 18.910 19.000 0.081 0.000 0.947 166 A HN 1.120 nan 8.150 nan 0.000 0.518 167 S N 1.744 117.470 115.700 0.044 0.000 2.535 167 S HA 0.075 4.532 4.470 -0.022 0.000 0.214 167 S C 0.753 175.371 174.600 0.029 0.000 0.980 167 S CA 0.452 58.672 58.200 0.033 0.000 0.907 167 S CB -0.296 62.923 63.200 0.032 0.000 0.790 167 S HN 0.665 nan 8.310 nan 0.000 0.510 168 T N 4.142 118.717 114.554 0.034 0.000 2.934 168 T HA 0.336 4.673 4.350 -0.022 0.000 0.306 168 T C 0.327 175.016 174.700 -0.019 0.000 1.042 168 T CA 0.660 62.767 62.100 0.012 0.000 1.145 168 T CB 0.596 69.471 68.868 0.012 0.000 0.982 168 T HN 0.638 nan 8.240 nan 0.000 0.544 169 T N -0.579 113.948 114.554 -0.045 0.000 2.887 169 T HA 0.746 5.083 4.350 -0.022 0.000 0.288 169 T C -0.695 173.935 174.700 -0.117 0.000 1.021 169 T CA -1.109 60.963 62.100 -0.046 0.000 1.000 169 T CB 1.862 70.725 68.868 -0.009 0.000 1.034 169 T HN 0.657 nan 8.240 nan 0.000 0.467 170 A N 1.442 124.200 122.820 -0.105 0.000 2.311 170 A HA 0.890 5.197 4.320 -0.022 0.000 0.306 170 A C 0.315 177.988 177.584 0.149 0.000 1.189 170 A CA -0.960 50.990 52.037 -0.145 0.000 0.791 170 A CB 0.597 19.277 19.000 -0.534 0.000 1.172 170 A HN 1.400 nan 8.150 nan 0.000 0.481 171 R N 1.351 121.954 120.500 0.173 0.000 2.589 171 R HA 0.836 5.162 4.340 -0.022 0.000 0.293 171 R C 0.074 176.447 176.300 0.123 0.000 0.963 171 R CA -0.207 55.999 56.100 0.177 0.000 0.905 171 R CB 1.074 31.408 30.300 0.056 0.000 1.144 171 R HN 2.126 nan 8.270 nan 0.000 0.459 172 A N 1.290 124.050 122.820 -0.101 0.000 2.376 172 A HA 0.470 4.776 4.320 -0.022 0.000 0.298 172 A C -0.143 177.275 177.584 -0.277 0.000 1.271 172 A CA -0.117 51.604 52.037 -0.527 0.000 0.926 172 A CB 0.074 18.619 19.000 -0.758 0.000 1.141 172 A HN 0.784 nan 8.150 nan 0.000 0.539 173 E N 2.887 122.945 120.200 -0.236 0.000 2.183 173 E HA 0.511 4.848 4.350 -0.022 0.000 0.250 173 E C 0.841 177.346 176.600 -0.157 0.000 0.901 173 E CA 0.345 56.656 56.400 -0.148 0.000 0.741 173 E CB 0.202 29.850 29.700 -0.087 0.000 1.182 173 E HN 2.482 nan 8.360 nan 0.000 0.425 174 G N 4.218 112.927 108.800 -0.152 0.000 2.531 174 G HA2 -0.353 3.594 3.960 -0.022 0.000 0.274 174 G HA3 -0.353 3.594 3.960 -0.022 0.000 0.274 174 G C 0.365 175.169 174.900 -0.160 0.000 1.159 174 G CA 0.312 45.336 45.100 -0.126 0.000 0.969 174 G HN 0.854 nan 8.290 nan 0.000 0.554 175 D N 0.856 121.187 120.400 -0.115 0.000 2.434 175 D HA 0.479 5.106 4.640 -0.022 0.000 0.232 175 D C 0.610 176.846 176.300 -0.105 0.000 1.166 175 D CA 0.664 54.600 54.000 -0.107 0.000 0.830 175 D CB 0.182 40.951 40.800 -0.051 0.000 0.960 175 D HN 0.462 nan 8.370 nan 0.000 0.497 176 S N -0.668 114.933 115.700 -0.164 0.000 2.632 176 S HA 0.547 5.004 4.470 -0.022 0.000 0.289 176 S C -1.147 173.280 174.600 -0.288 0.000 1.115 176 S CA -0.942 57.183 58.200 -0.125 0.000 0.889 176 S CB 1.181 64.356 63.200 -0.043 0.000 1.116 176 S HN 0.217 nan 8.310 nan 0.000 0.486 177 W N 1.119 122.384 121.300 -0.058 0.000 2.438 177 W HA 0.623 5.270 4.660 -0.021 0.000 0.324 177 W C -0.809 175.605 176.519 -0.174 0.000 1.119 177 W CA -0.577 56.683 57.345 -0.142 0.000 1.221 177 W CB 0.959 30.257 29.460 -0.269 0.000 1.253 177 W HN 0.253 nan 8.180 nan 0.000 0.555 178 V N 5.034 124.992 119.914 0.072 0.000 2.384 178 V HA 0.361 4.468 4.120 -0.022 0.000 0.287 178 V C -0.483 175.568 176.094 -0.072 0.000 1.020 178 V CA -0.934 61.362 62.300 -0.006 0.000 0.850 178 V CB 0.855 32.674 31.823 -0.006 0.000 0.987 178 V HN 0.233 nan 8.190 nan 0.000 0.436 179 L N 5.213 126.355 121.223 -0.136 0.000 2.317 179 L HA 0.613 4.940 4.340 -0.022 0.000 0.281 179 L C 0.063 176.885 176.870 -0.080 0.000 1.024 179 L CA 0.004 54.693 54.840 -0.251 0.000 0.810 179 L CB 1.489 43.201 42.059 -0.578 0.000 1.240 179 L HN 0.588 nan 8.230 nan 0.000 0.427 180 N N 2.006 120.671 118.700 -0.058 0.000 2.397 180 N HA 0.792 5.519 4.740 -0.022 0.000 0.291 180 N C -0.514 175.031 175.510 0.058 0.000 1.065 180 N CA -0.274 52.801 53.050 0.042 0.000 0.884 180 N CB 2.705 41.206 38.487 0.024 0.000 1.551 180 N HN 0.752 nan 8.380 nan 0.000 0.487 181 G N 0.215 109.098 108.800 0.137 0.000 2.359 181 G HA2 0.034 3.981 3.960 -0.022 0.000 0.314 181 G HA3 0.034 3.981 3.960 -0.022 0.000 0.314 181 G C -1.601 173.416 174.900 0.194 0.000 1.364 181 G CA -0.780 44.396 45.100 0.127 0.000 0.978 181 G HN 0.303 nan 8.290 nan 0.000 0.615 182 T N 2.030 116.657 114.554 0.120 0.000 2.779 182 T HA 0.613 4.950 4.350 -0.022 0.000 0.280 182 T C -0.161 174.597 174.700 0.098 0.000 0.987 182 T CA -0.717 61.435 62.100 0.086 0.000 0.966 182 T CB 1.442 70.318 68.868 0.013 0.000 0.933 182 T HN 0.493 nan 8.240 nan 0.000 0.442 183 K N 1.865 122.338 120.400 0.123 0.000 2.110 183 K HA 0.834 5.141 4.320 -0.022 0.000 0.263 183 K C -0.353 176.265 176.600 0.030 0.000 0.975 183 K CA -0.747 55.610 56.287 0.115 0.000 0.895 183 K CB 1.934 34.549 32.500 0.191 0.000 1.060 183 K HN 0.671 nan 8.250 nan 0.000 0.448 184 A N 0.720 123.550 122.820 0.016 0.000 2.380 184 A HA 0.673 4.980 4.320 -0.022 0.000 0.315 184 A C -1.169 176.424 177.584 0.015 0.000 1.101 184 A CA -0.738 51.186 52.037 -0.189 0.000 0.771 184 A CB 0.285 19.013 19.000 -0.453 0.000 1.287 184 A HN 0.860 nan 8.150 nan 0.000 0.436 185 W N 0.559 121.930 121.300 0.119 0.000 4.301 185 W HA -0.132 4.512 4.660 -0.026 0.000 0.360 185 W C -0.246 176.374 176.519 0.168 0.000 1.371 185 W CA -0.448 56.979 57.345 0.137 0.000 0.781 185 W CB -1.610 27.935 29.460 0.141 0.000 2.488 185 W HN 0.426 nan 8.180 nan 0.000 1.350 186 I N 1.185 121.939 120.570 0.307 0.000 2.322 186 I HA 0.124 4.281 4.170 -0.022 0.000 0.292 186 I C 1.217 177.501 176.117 0.278 0.000 1.060 186 I CA -0.107 61.364 61.300 0.285 0.000 1.309 186 I CB -0.072 38.058 38.000 0.216 0.000 1.415 186 I HN -0.138 nan 8.210 nan 0.000 0.492 187 T N 7.350 122.079 114.554 0.291 0.000 2.870 187 T HA 0.105 4.442 4.350 -0.022 0.000 0.300 187 T C 0.857 175.696 174.700 0.232 0.000 0.989 187 T CA 0.117 62.374 62.100 0.263 0.000 1.139 187 T CB 0.093 69.114 68.868 0.254 0.000 0.920 187 T HN 0.599 nan 8.240 nan 0.000 0.537 188 N N 0.272 119.103 118.700 0.218 0.000 2.967 188 N HA -0.197 4.529 4.740 -0.022 0.000 0.241 188 N C 1.148 176.745 175.510 0.145 0.000 0.983 188 N CA 0.864 54.019 53.050 0.175 0.000 0.918 188 N CB -1.522 37.070 38.487 0.176 0.000 1.109 188 N HN 0.728 nan 8.380 nan 0.000 0.567 189 A N -0.543 122.400 122.820 0.205 0.000 1.883 189 A HA -0.114 4.193 4.320 -0.022 0.000 0.217 189 A C 1.757 179.437 177.584 0.161 0.000 1.186 189 A CA 1.784 53.938 52.037 0.196 0.000 0.624 189 A CB -0.651 18.514 19.000 0.274 0.000 0.822 189 A HN 0.431 nan 8.150 nan 0.000 0.444 190 W N -0.437 120.826 121.300 -0.062 0.000 3.047 190 W HA 0.269 4.915 4.660 -0.023 0.000 0.250 190 W C 1.385 177.795 176.519 -0.182 0.000 1.314 190 W CA 0.998 58.282 57.345 -0.103 0.000 1.540 190 W CB 0.079 29.486 29.460 -0.088 0.000 1.127 190 W HN 0.419 nan 8.180 nan 0.000 0.679 191 E N -0.927 119.239 120.200 -0.056 0.000 2.485 191 E HA 0.251 4.588 4.350 -0.022 0.000 0.213 191 E C 0.877 177.420 176.600 -0.094 0.000 0.923 191 E CA 0.040 56.302 56.400 -0.230 0.000 1.054 191 E CB 0.023 29.311 29.700 -0.687 0.000 1.077 191 E HN -0.061 nan 8.360 nan 0.000 0.509 192 A N 0.389 123.197 122.820 -0.019 0.000 2.407 192 A HA 0.352 4.659 4.320 -0.022 0.000 0.248 192 A C 0.797 178.411 177.584 0.051 0.000 1.082 192 A CA -0.109 51.946 52.037 0.031 0.000 0.785 192 A CB 0.609 19.631 19.000 0.037 0.000 1.020 192 A HN 0.083 nan 8.150 nan 0.000 0.489 193 S N -0.163 115.624 115.700 0.146 0.000 2.539 193 S HA 0.528 4.984 4.470 -0.022 0.000 0.221 193 S C 0.300 175.081 174.600 0.303 0.000 0.987 193 S CA 0.511 58.826 58.200 0.192 0.000 0.929 193 S CB 0.087 63.374 63.200 0.145 0.000 0.832 193 S HN 1.388 nan 8.310 nan 0.000 0.492 194 A N 0.786 123.732 122.820 0.209 0.000 2.605 194 A HA 0.847 5.153 4.320 -0.022 0.000 0.294 194 A C -1.530 176.098 177.584 0.073 0.000 1.062 194 A CA -0.427 51.732 52.037 0.202 0.000 0.682 194 A CB 0.863 20.000 19.000 0.228 0.000 1.278 194 A HN 0.385 nan 8.150 nan 0.000 0.410 195 A N 0.349 123.297 122.820 0.212 0.000 2.475 195 A HA 0.723 5.029 4.320 -0.022 0.000 0.301 195 A C -1.021 176.661 177.584 0.163 0.000 1.059 195 A CA -0.496 51.661 52.037 0.199 0.000 0.710 195 A CB 1.485 20.597 19.000 0.187 0.000 1.288 195 A HN 1.580 nan 8.150 nan 0.000 0.408 196 V N 2.365 122.367 119.914 0.147 0.000 2.348 196 V HA 0.417 4.524 4.120 -0.022 0.000 0.270 196 V C -0.226 175.712 176.094 -0.260 0.000 1.037 196 V CA -0.339 61.889 62.300 -0.120 0.000 0.872 196 V CB 0.778 32.558 31.823 -0.071 0.000 1.002 196 V HN 0.591 nan 8.190 nan 0.000 0.464 197 V N 5.494 125.202 119.914 -0.343 0.000 2.459 197 V HA 0.523 4.630 4.120 -0.022 0.000 0.295 197 V C -0.526 175.312 176.094 -0.427 0.000 1.029 197 V CA -0.602 61.548 62.300 -0.250 0.000 0.874 197 V CB 1.654 33.380 31.823 -0.161 0.000 0.985 197 V HN 0.643 nan 8.190 nan 0.000 0.438 198 F N 3.029 122.888 119.950 -0.151 0.000 2.404 198 F HA 0.764 5.279 4.527 -0.020 0.000 0.354 198 F C 0.539 176.305 175.800 -0.056 0.000 1.122 198 F CA -0.273 57.659 58.000 -0.115 0.000 1.080 198 F CB 1.543 40.448 39.000 -0.158 0.000 1.131 198 F HN 0.596 nan 8.300 nan 0.000 0.471 199 A N 1.939 124.832 122.820 0.122 0.000 2.435 199 A HA 0.625 4.932 4.320 -0.022 0.000 0.304 199 A C -0.563 177.066 177.584 0.075 0.000 1.064 199 A CA -0.803 51.263 52.037 0.048 0.000 0.727 199 A CB 1.517 20.447 19.000 -0.117 0.000 1.284 199 A HN 0.549 nan 8.150 nan 0.000 0.415 200 S N 1.231 116.955 115.700 0.039 0.000 2.481 200 S HA 0.528 4.985 4.470 -0.022 0.000 0.276 200 S C 0.556 175.181 174.600 0.042 0.000 1.247 200 S CA 0.423 58.646 58.200 0.039 0.000 1.053 200 S CB -0.366 62.850 63.200 0.027 0.000 0.925 200 S HN 1.197 nan 8.310 nan 0.000 0.491 210 I N 2.699 123.281 120.570 0.021 0.000 2.392 210 I HA 0.642 4.799 4.170 -0.022 0.000 0.295 210 I C -0.255 175.857 176.117 -0.008 0.000 0.985 210 I CA -0.213 61.118 61.300 0.052 0.000 1.221 210 I CB 1.915 39.996 38.000 0.135 0.000 1.366 210 I HN 0.149 nan 8.210 nan 0.000 0.467 211 S N 3.617 119.273 115.700 -0.073 0.000 2.638 211 S HA 0.801 5.258 4.470 -0.022 0.000 0.302 211 S C -0.537 173.732 174.600 -0.552 0.000 1.096 211 S CA -0.716 57.267 58.200 -0.362 0.000 0.953 211 S CB 2.018 64.856 63.200 -0.604 0.000 1.107 211 S HN 0.679 nan 8.310 nan 0.000 0.503 212 A N 1.359 123.646 122.820 -0.887 0.000 2.317 212 A HA 0.858 5.165 4.320 -0.022 0.000 0.327 212 A C -1.313 175.500 177.584 -1.284 0.000 1.178 212 A CA -0.409 50.982 52.037 -1.076 0.000 0.817 212 A CB 0.064 18.507 19.000 -0.928 0.000 1.189 212 A HN 0.592 nan 8.150 nan 0.000 0.489 213 F N 0.887 120.434 119.950 -0.672 0.000 2.569 213 F HA 0.443 4.955 4.527 -0.025 0.000 0.312 213 F C -0.258 175.227 175.800 -0.526 0.000 1.109 213 F CA -0.502 57.160 58.000 -0.563 0.000 0.919 213 F CB 2.025 40.705 39.000 -0.532 0.000 1.211 213 F HN 0.357 nan 8.300 nan 0.000 0.446 214 L N 4.224 125.196 121.223 -0.418 0.000 2.283 214 L HA 0.548 4.875 4.340 -0.022 0.000 0.287 214 L C -0.748 175.918 176.870 -0.341 0.000 1.073 214 L CA -0.728 53.694 54.840 -0.697 0.000 0.822 214 L CB 0.672 41.711 42.059 -1.700 0.000 1.186 214 L HN 0.308 nan 8.230 nan 0.000 0.436 215 V N 5.120 125.016 119.914 -0.029 0.000 2.417 215 V HA 0.423 4.530 4.120 -0.022 0.000 0.291 215 V C -2.042 174.293 176.094 0.401 0.000 1.024 215 V CA -1.706 60.717 62.300 0.206 0.000 0.861 215 V CB 1.705 33.648 31.823 0.200 0.000 0.985 215 V HN 0.576 nan 8.190 nan 0.000 0.436 216 P HA 0.536 nan 4.420 nan 0.000 0.279 216 P C -1.063 176.361 177.300 0.206 0.000 1.252 216 P CA -0.683 62.623 63.100 0.343 0.000 0.811 216 P CB 0.996 32.838 31.700 0.235 0.000 1.035 217 M N 2.072 121.762 119.600 0.150 0.000 2.267 217 M HA 0.388 4.855 4.480 -0.022 0.000 0.289 217 M C -2.427 173.888 176.300 0.026 0.000 1.043 217 M CA -1.963 53.377 55.300 0.066 0.000 0.928 217 M CB 2.585 35.215 32.600 0.050 0.000 1.613 217 M HN 0.215 nan 8.290 nan 0.000 0.450 218 P HA 0.399 nan 4.420 nan 0.000 0.274 218 P C -0.766 176.538 177.300 0.006 0.000 1.256 218 P CA -0.181 62.899 63.100 -0.033 0.000 0.795 218 P CB 1.310 32.972 31.700 -0.063 0.000 1.038 219 T N -0.382 114.173 114.554 0.002 0.000 2.942 219 T HA 0.443 4.780 4.350 -0.022 0.000 0.327 219 T C -2.974 171.736 174.700 0.016 0.000 1.360 219 T CA -1.350 60.770 62.100 0.034 0.000 1.055 219 T CB 0.854 69.777 68.868 0.091 0.000 1.261 219 T HN 0.176 nan 8.240 nan 0.000 0.485 220 P HA 0.390 nan 4.420 nan 0.000 0.267 220 P C 0.845 178.163 177.300 0.031 0.000 1.205 220 P CA 0.922 64.030 63.100 0.013 0.000 0.765 220 P CB 0.414 32.123 31.700 0.016 0.000 0.828 221 G N 1.443 110.250 108.800 0.012 0.000 2.194 221 G HA2 -0.214 3.733 3.960 -0.022 0.000 0.236 221 G HA3 -0.214 3.733 3.960 -0.022 0.000 0.236 221 G C -0.434 174.472 174.900 0.010 0.000 0.987 221 G CA -0.077 45.042 45.100 0.032 0.000 0.635 221 G HN 0.612 nan 8.290 nan 0.000 0.520 222 L N 2.608 123.801 121.223 -0.050 0.000 2.305 222 L HA 0.840 5.167 4.340 -0.022 0.000 0.284 222 L C 0.429 177.169 176.870 -0.217 0.000 1.013 222 L CA 0.403 55.115 54.840 -0.213 0.000 0.819 222 L CB 1.748 43.688 42.059 -0.199 0.000 1.227 222 L HN 0.525 nan 8.230 nan 0.000 0.417 223 T N 2.539 116.934 114.554 -0.265 0.000 2.916 223 T HA 0.698 5.035 4.350 -0.022 0.000 0.292 223 T C -0.398 174.139 174.700 -0.270 0.000 1.064 223 T CA -0.933 61.025 62.100 -0.236 0.000 1.011 223 T CB 1.220 69.987 68.868 -0.168 0.000 1.152 223 T HN 0.500 nan 8.240 nan 0.000 0.510 224 L N 1.111 122.168 121.223 -0.277 0.000 2.325 224 L HA 0.695 5.022 4.340 -0.022 0.000 0.278 224 L C 1.148 177.968 176.870 -0.083 0.000 1.023 224 L CA -1.134 53.556 54.840 -0.250 0.000 0.811 224 L CB 1.450 43.187 42.059 -0.535 0.000 1.249 224 L HN 1.024 nan 8.230 nan 0.000 0.431 225 G N 0.943 109.762 108.800 0.032 0.000 2.616 225 G HA2 0.171 4.118 3.960 -0.022 0.000 0.268 225 G HA3 0.171 4.118 3.960 -0.022 0.000 0.268 225 G C -0.460 174.622 174.900 0.305 0.000 1.213 225 G CA -0.538 44.620 45.100 0.096 0.000 0.926 225 G HN 0.623 nan 8.290 nan 0.000 0.523 226 K N 0.096 120.619 120.400 0.205 0.000 2.518 226 K HA 0.009 4.316 4.320 -0.022 0.000 0.276 226 K C 0.324 176.958 176.600 0.057 0.000 0.974 226 K CA 0.289 56.679 56.287 0.172 0.000 0.986 226 K CB 0.256 32.782 32.500 0.043 0.000 0.901 226 K HN 0.340 nan 8.250 nan 0.000 0.497 227 K N 2.988 123.245 120.400 -0.238 0.000 2.436 227 K HA -0.013 4.294 4.320 -0.022 0.000 0.275 227 K C -0.137 176.375 176.600 -0.147 0.000 0.999 227 K CA 0.001 56.077 56.287 -0.352 0.000 0.980 227 K CB 0.486 32.603 32.500 -0.639 0.000 0.919 227 K HN 0.481 nan 8.250 nan 0.000 0.484 228 E N 2.011 122.182 120.200 -0.048 0.000 2.373 228 E HA -0.042 4.295 4.350 -0.022 0.000 0.267 228 E C -0.554 176.062 176.600 0.027 0.000 1.032 228 E CA -0.059 56.357 56.400 0.026 0.000 0.889 228 E CB 0.766 30.555 29.700 0.149 0.000 0.984 228 E HN 0.405 nan 8.360 nan 0.000 0.425 229 D N 2.695 123.113 120.400 0.030 0.000 2.411 229 D HA 0.091 4.717 4.640 -0.022 0.000 0.225 229 D C -0.716 175.652 176.300 0.114 0.000 1.156 229 D CA -0.202 53.826 54.000 0.046 0.000 0.874 229 D CB 0.155 40.949 40.800 -0.010 0.000 1.034 229 D HN 0.090 nan 8.370 nan 0.000 0.502 230 K N 2.954 123.450 120.400 0.159 0.000 2.118 230 K HA 0.189 4.496 4.320 -0.022 0.000 0.254 230 K C 0.948 177.578 176.600 0.050 0.000 0.961 230 K CA -0.962 55.382 56.287 0.094 0.000 0.876 230 K CB 2.194 34.738 32.500 0.074 0.000 1.077 230 K HN 0.215 nan 8.250 nan 0.000 0.440 231 L N 1.064 122.287 121.223 -0.000 0.000 2.079 231 L HA -0.093 4.234 4.340 -0.022 0.000 0.210 231 L C 0.684 177.515 176.870 -0.066 0.000 1.081 231 L CA 2.084 56.902 54.840 -0.038 0.000 0.752 231 L CB -0.260 41.758 42.059 -0.069 0.000 0.896 231 L HN 0.846 nan 8.230 nan 0.000 0.433 232 G N -2.683 106.073 108.800 -0.074 0.000 2.782 232 G HA2 0.383 4.330 3.960 -0.022 0.000 0.304 232 G HA3 0.383 4.330 3.960 -0.022 0.000 0.304 232 G C -0.047 174.813 174.900 -0.067 0.000 1.315 232 G CA -0.306 44.743 45.100 -0.084 0.000 0.791 232 G HN 0.695 nan 8.290 nan 0.000 0.519 233 I N -2.016 118.522 120.570 -0.052 0.000 5.200 233 I HA -0.297 3.860 4.170 -0.022 0.000 0.126 233 I C 1.168 177.285 176.117 -0.000 0.000 1.374 233 I CA 1.011 62.305 61.300 -0.010 0.000 2.633 233 I CB -1.032 36.987 38.000 0.032 0.000 2.409 233 I HN 0.514 nan 8.210 nan 0.000 0.319 234 R N 1.540 121.999 120.500 -0.068 0.000 2.280 234 R HA 0.044 4.371 4.340 -0.022 0.000 0.207 234 R C 2.231 178.519 176.300 -0.020 0.000 1.043 234 R CA 1.067 57.103 56.100 -0.106 0.000 1.006 234 R CB -0.204 29.831 30.300 -0.442 0.000 0.885 234 R HN 0.767 nan 8.270 nan 0.000 0.467 235 G N 0.722 109.524 108.800 0.003 0.000 2.623 235 G HA2 -0.139 3.808 3.960 -0.022 0.000 0.214 235 G HA3 -0.139 3.808 3.960 -0.022 0.000 0.214 235 G C 0.488 175.487 174.900 0.165 0.000 1.138 235 G CA 0.072 45.208 45.100 0.061 0.000 0.794 235 G HN 0.335 nan 8.290 nan 0.000 0.535 236 S N 0.452 116.251 115.700 0.165 0.000 2.584 236 S HA 0.500 4.957 4.470 -0.022 0.000 0.273 236 S C 0.324 175.048 174.600 0.207 0.000 1.311 236 S CA 0.007 58.356 58.200 0.247 0.000 1.034 236 S CB 1.571 64.902 63.200 0.220 0.000 0.939 236 S HN 0.493 nan 8.310 nan 0.000 0.513 237 S N 1.984 117.809 115.700 0.208 0.000 2.562 237 S HA 0.633 5.089 4.470 -0.022 0.000 0.275 237 S C -0.397 174.298 174.600 0.157 0.000 1.281 237 S CA -0.635 57.627 58.200 0.105 0.000 1.045 237 S CB 0.634 63.865 63.200 0.052 0.000 0.962 237 S HN 0.827 nan 8.310 nan 0.000 0.503 238 T N 1.809 116.439 114.554 0.128 0.000 2.879 238 T HA 0.829 5.166 4.350 -0.022 0.000 0.290 238 T C -0.481 174.311 174.700 0.153 0.000 0.993 238 T CA -0.464 61.758 62.100 0.203 0.000 0.975 238 T CB 1.355 70.387 68.868 0.274 0.000 0.981 238 T HN 1.287 nan 8.240 nan 0.000 0.439 239 A N 2.922 125.855 122.820 0.187 0.000 2.566 239 A HA 0.748 5.055 4.320 -0.022 0.000 0.290 239 A C -1.405 176.230 177.584 0.084 0.000 1.071 239 A CA -1.075 51.052 52.037 0.151 0.000 0.658 239 A CB 0.910 20.132 19.000 0.370 0.000 1.285 239 A HN 0.594 nan 8.150 nan 0.000 0.427 240 N N 0.564 119.270 118.700 0.009 0.000 2.530 240 N HA 0.477 5.204 4.740 -0.022 0.000 0.273 240 N C -0.781 174.697 175.510 -0.052 0.000 1.173 240 N CA 0.047 53.069 53.050 -0.048 0.000 0.967 240 N CB 0.528 38.960 38.487 -0.092 0.000 1.109 240 N HN 0.510 nan 8.380 nan 0.000 0.453 241 L N 3.037 124.211 121.223 -0.082 0.000 2.272 241 L HA 0.482 4.809 4.340 -0.022 0.000 0.289 241 L C -0.192 176.476 176.870 -0.338 0.000 1.032 241 L CA -0.534 54.155 54.840 -0.252 0.000 0.810 241 L CB 0.621 42.548 42.059 -0.219 0.000 1.205 241 L HN 0.354 nan 8.230 nan 0.000 0.422 242 I N 3.677 123.986 120.570 -0.436 0.000 2.390 242 I HA 0.287 4.444 4.170 -0.022 0.000 0.283 242 I C -0.656 175.238 176.117 -0.372 0.000 1.016 242 I CA -0.220 60.914 61.300 -0.275 0.000 1.151 242 I CB 0.922 38.828 38.000 -0.157 0.000 1.293 242 I HN 0.303 nan 8.210 nan 0.000 0.458 243 F N 4.606 124.537 119.950 -0.031 0.000 2.411 243 F HA 0.377 4.891 4.527 -0.022 0.000 0.355 243 F C 0.646 176.428 175.800 -0.030 0.000 1.117 243 F CA -0.483 57.497 58.000 -0.034 0.000 1.139 243 F CB 0.925 39.899 39.000 -0.044 0.000 1.120 243 F HN 0.426 nan 8.300 nan 0.000 0.493 244 E N 3.069 123.339 120.200 0.116 0.000 2.267 244 E HA 0.161 4.498 4.350 -0.022 0.000 0.248 244 E C -0.953 175.683 176.600 0.061 0.000 0.899 244 E CA -0.509 55.930 56.400 0.065 0.000 0.764 244 E CB 0.643 30.356 29.700 0.022 0.000 1.227 244 E HN 0.681 nan 8.360 nan 0.000 0.421 245 D N 2.774 123.207 120.400 0.056 0.000 2.697 245 D HA -0.233 4.394 4.640 -0.022 0.000 0.235 245 D C -1.233 175.098 176.300 0.051 0.000 1.167 245 D CA 0.550 54.573 54.000 0.038 0.000 0.656 245 D CB -1.174 39.639 40.800 0.022 0.000 1.025 245 D HN 0.345 nan 8.370 nan 0.000 0.419 246 C N 2.617 121.967 119.300 0.083 0.000 2.373 246 C HA 0.518 4.965 4.460 -0.022 0.000 0.354 246 C C 0.563 175.585 174.990 0.054 0.000 1.249 246 C CA -0.624 58.461 59.018 0.111 0.000 1.784 246 C CB -0.445 27.466 27.740 0.284 0.000 2.408 246 C HN 0.323 nan 8.230 nan 0.000 0.542 247 R N 6.364 126.896 120.500 0.053 0.000 2.265 247 R HA 0.690 5.017 4.340 -0.022 0.000 0.319 247 R C -0.220 176.120 176.300 0.067 0.000 1.006 247 R CA -0.200 55.926 56.100 0.043 0.000 0.880 247 R CB 1.042 31.360 30.300 0.030 0.000 1.077 247 R HN 0.874 nan 8.270 nan 0.000 0.454 248 I N -0.466 120.153 120.570 0.082 0.000 2.828 248 I HA 0.638 4.795 4.170 -0.022 0.000 0.302 248 I C -2.660 173.558 176.117 0.168 0.000 1.101 248 I CA -3.295 58.083 61.300 0.130 0.000 1.031 248 I CB 2.665 40.740 38.000 0.125 0.000 1.231 248 I HN 0.343 nan 8.210 nan 0.000 0.427 249 P HA 0.146 nan 4.420 nan 0.000 0.269 249 P C 0.446 177.898 177.300 0.252 0.000 1.215 249 P CA -0.032 63.166 63.100 0.164 0.000 0.780 249 P CB 0.690 32.485 31.700 0.159 0.000 0.898 250 K N 1.956 122.446 120.400 0.150 0.000 2.147 250 K HA -0.187 4.119 4.320 -0.022 0.000 0.205 250 K C 1.297 178.106 176.600 0.348 0.000 1.049 250 K CA 2.445 58.838 56.287 0.176 0.000 0.936 250 K CB -1.897 30.580 32.500 -0.039 0.000 0.722 250 K HN 0.770 nan 8.250 nan 0.000 0.446 251 D N -0.550 119.983 120.400 0.222 0.000 2.392 251 D HA -0.032 4.595 4.640 -0.022 0.000 0.228 251 D C 1.516 177.911 176.300 0.158 0.000 1.003 251 D CA 0.970 55.078 54.000 0.180 0.000 0.917 251 D CB 0.048 40.936 40.800 0.146 0.000 0.890 251 D HN 0.302 nan 8.370 nan 0.000 0.532 252 S N -0.209 115.619 115.700 0.214 0.000 2.474 252 S HA -0.029 4.428 4.470 -0.022 0.000 0.235 252 S C 1.008 175.567 174.600 -0.069 0.000 0.997 252 S CA -0.192 58.060 58.200 0.086 0.000 0.949 252 S CB -0.372 62.936 63.200 0.181 0.000 0.766 252 S HN 0.456 nan 8.310 nan 0.000 0.517 253 I N 2.372 122.914 120.570 -0.046 0.000 2.648 253 I HA 0.099 4.256 4.170 -0.022 0.000 0.284 253 I C -0.531 175.348 176.117 -0.396 0.000 1.153 253 I CA -0.406 60.621 61.300 -0.455 0.000 1.426 253 I CB 0.592 38.327 38.000 -0.442 0.000 1.381 253 I HN 0.055 nan 8.210 nan 0.000 0.571 254 L N 8.913 129.804 121.223 -0.553 0.000 2.265 254 L HA 0.664 4.991 4.340 -0.022 0.000 0.289 254 L C 0.295 176.964 176.870 -0.336 0.000 1.033 254 L CA 0.847 55.451 54.840 -0.393 0.000 0.814 254 L CB 0.408 42.206 42.059 -0.435 0.000 1.203 254 L HN 0.917 nan 8.230 nan 0.000 0.423 255 G N 2.733 111.429 108.800 -0.174 0.000 2.645 255 G HA2 -0.001 3.946 3.960 -0.022 0.000 0.246 255 G HA3 -0.001 3.946 3.960 -0.022 0.000 0.246 255 G C -0.188 174.627 174.900 -0.142 0.000 1.322 255 G CA 0.062 45.093 45.100 -0.116 0.000 0.898 255 G HN 1.081 nan 8.290 nan 0.000 0.573 256 E N 0.979 121.117 120.200 -0.104 0.000 2.318 256 E HA 0.703 5.040 4.350 -0.022 0.000 0.265 256 E C -1.974 174.550 176.600 -0.127 0.000 1.069 256 E CA -0.935 55.418 56.400 -0.079 0.000 0.893 256 E CB -0.005 29.676 29.700 -0.030 0.000 1.076 256 E HN 0.738 nan 8.360 nan 0.000 0.414 257 P HA 0.256 nan 4.420 nan 0.000 0.266 257 P C 0.994 178.253 177.300 -0.068 0.000 1.195 257 P CA 1.684 64.731 63.100 -0.088 0.000 0.768 257 P CB 0.965 32.692 31.700 0.044 0.000 0.838 258 G N 2.285 111.034 108.800 -0.085 0.000 2.241 258 G HA2 -0.350 3.597 3.960 -0.022 0.000 0.244 258 G HA3 -0.350 3.597 3.960 -0.022 0.000 0.244 258 G C 0.928 175.801 174.900 -0.046 0.000 0.998 258 G CA 0.329 45.402 45.100 -0.045 0.000 0.621 258 G HN 0.482 nan 8.290 nan 0.000 0.519 259 M N 1.301 120.844 119.600 -0.094 0.000 2.619 259 M HA 0.169 4.636 4.480 -0.022 0.000 0.251 259 M C 2.573 178.804 176.300 -0.115 0.000 1.106 259 M CA 1.183 56.419 55.300 -0.107 0.000 1.086 259 M CB -0.174 32.328 32.600 -0.165 0.000 1.465 259 M HN 0.344 nan 8.290 nan 0.000 0.506 260 G N 0.586 109.339 108.800 -0.079 0.000 2.476 260 G HA2 -0.286 3.660 3.960 -0.022 0.000 0.218 260 G HA3 -0.286 3.660 3.960 -0.022 0.000 0.218 260 G C 1.269 176.258 174.900 0.148 0.000 1.164 260 G CA 0.774 45.905 45.100 0.051 0.000 0.768 260 G HN 0.436 nan 8.290 nan 0.000 0.560 261 F N 1.447 121.375 119.950 -0.036 0.000 2.146 261 F HA 0.065 4.592 4.527 0.000 0.000 0.298 261 F C 2.595 178.339 175.800 -0.094 0.000 1.096 261 F CA 1.961 59.910 58.000 -0.085 0.000 1.275 261 F CB -0.082 38.878 39.000 -0.066 0.000 1.008 261 F HN 0.130 nan 8.300 nan 0.000 0.480 262 K N 0.622 121.020 120.400 -0.003 0.000 2.057 262 K HA -0.173 4.133 4.320 -0.022 0.000 0.207 262 K C 2.156 178.643 176.600 -0.189 0.000 1.049 262 K CA 1.950 58.182 56.287 -0.090 0.000 0.931 262 K CB -0.386 32.108 32.500 -0.009 0.000 0.714 262 K HN 0.377 nan 8.250 nan 0.000 0.440 263 I N 1.144 121.545 120.570 -0.283 0.000 2.226 263 I HA -0.262 3.894 4.170 -0.022 0.000 0.245 263 I C 2.533 178.591 176.117 -0.098 0.000 1.100 263 I CA 1.202 62.222 61.300 -0.466 0.000 1.374 263 I CB -0.374 37.225 38.000 -0.668 0.000 1.057 263 I HN 0.271 nan 8.210 nan 0.000 0.413 264 A N 0.620 123.364 122.820 -0.126 0.000 1.902 264 A HA -0.212 4.094 4.320 -0.022 0.000 0.217 264 A C 2.327 179.756 177.584 -0.258 0.000 1.181 264 A CA 1.519 53.351 52.037 -0.341 0.000 0.623 264 A CB -0.402 17.972 19.000 -1.043 0.000 0.818 264 A HN 0.279 nan 8.150 nan 0.000 0.443 265 M N -0.677 118.690 119.600 -0.387 0.000 2.132 265 M HA -0.119 4.348 4.480 -0.022 0.000 0.263 265 M C 2.176 178.379 176.300 -0.162 0.000 1.065 265 M CA 1.387 56.490 55.300 -0.328 0.000 1.122 265 M CB -1.457 30.892 32.600 -0.417 0.000 1.365 265 M HN 0.526 nan 8.290 nan 0.000 0.411 266 Q N -0.841 118.911 119.800 -0.079 0.000 2.297 266 Q HA -0.081 4.246 4.340 -0.022 0.000 0.204 266 Q C 1.882 177.915 176.000 0.054 0.000 0.962 266 Q CA 1.472 57.279 55.803 0.008 0.000 0.879 266 Q CB -0.101 28.736 28.738 0.163 0.000 0.947 266 Q HN 0.496 nan 8.270 nan 0.000 0.462 267 T N 0.906 115.498 114.554 0.063 0.000 2.812 267 T HA -0.027 4.310 4.350 -0.022 0.000 0.264 267 T C 1.730 176.393 174.700 -0.062 0.000 1.042 267 T CA 0.683 62.815 62.100 0.054 0.000 1.140 267 T CB -0.023 68.928 68.868 0.140 0.000 0.870 267 T HN 0.189 nan 8.240 nan 0.000 0.445 268 L N 0.931 122.090 121.223 -0.107 0.000 2.291 268 L HA -0.053 4.274 4.340 -0.022 0.000 0.214 268 L C 2.272 179.107 176.870 -0.057 0.000 1.120 268 L CA 0.734 55.496 54.840 -0.131 0.000 0.799 268 L CB -0.501 41.482 42.059 -0.127 0.000 0.925 268 L HN 0.157 nan 8.230 nan 0.000 0.446 269 D N 0.178 120.547 120.400 -0.052 0.000 2.097 269 D HA -0.206 4.421 4.640 -0.022 0.000 0.195 269 D C 2.296 178.739 176.300 0.238 0.000 0.989 269 D CA 1.490 55.474 54.000 -0.026 0.000 0.827 269 D CB -0.095 40.523 40.800 -0.303 0.000 0.966 269 D HN 0.311 nan 8.370 nan 0.000 0.456 270 M N 0.315 120.060 119.600 0.241 0.000 2.099 270 M HA -0.033 4.434 4.480 -0.022 0.000 0.262 270 M C 2.437 178.914 176.300 0.295 0.000 1.067 270 M CA 1.631 57.086 55.300 0.258 0.000 1.124 270 M CB -0.605 32.059 32.600 0.106 0.000 1.353 270 M HN 0.022 nan 8.290 nan 0.000 0.410 271 G N 0.324 109.202 108.800 0.129 0.000 2.469 271 G HA2 -0.241 3.706 3.960 -0.022 0.000 0.220 271 G HA3 -0.241 3.706 3.960 -0.022 0.000 0.220 271 G C 1.632 176.572 174.900 0.067 0.000 1.136 271 G CA 0.901 46.035 45.100 0.056 0.000 0.759 271 G HN 0.386 nan 8.290 nan 0.000 0.562 272 R N -0.262 120.282 120.500 0.074 0.000 2.120 272 R HA 0.078 4.405 4.340 -0.022 0.000 0.234 272 R C 2.553 178.919 176.300 0.111 0.000 1.123 272 R CA 0.899 57.041 56.100 0.069 0.000 0.975 272 R CB -0.296 30.040 30.300 0.059 0.000 0.866 272 R HN 0.420 nan 8.270 nan 0.000 0.446 273 I N -0.414 120.273 120.570 0.195 0.000 2.226 273 I HA -0.179 3.977 4.170 -0.022 0.000 0.245 273 I C 2.474 178.651 176.117 0.101 0.000 1.100 273 I CA 1.411 62.832 61.300 0.202 0.000 1.374 273 I CB -0.630 37.575 38.000 0.342 0.000 1.057 273 I HN 0.315 nan 8.210 nan 0.000 0.413 274 G N 1.546 110.423 108.800 0.128 0.000 2.421 274 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.216 274 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.216 274 G C 1.560 176.425 174.900 -0.059 0.000 1.171 274 G CA 0.496 45.572 45.100 -0.040 0.000 0.775 274 G HN 0.157 nan 8.290 nan 0.000 0.543 275 I N 2.044 122.607 120.570 -0.012 0.000 2.252 275 I HA -0.064 4.093 4.170 -0.022 0.000 0.245 275 I C 3.299 179.431 176.117 0.026 0.000 1.102 275 I CA 0.808 62.107 61.300 -0.001 0.000 1.385 275 I CB -1.489 36.501 38.000 -0.017 0.000 1.064 275 I HN 0.254 nan 8.210 nan 0.000 0.414 276 A N 0.872 123.709 122.820 0.028 0.000 1.896 276 A HA -0.288 4.019 4.320 -0.022 0.000 0.220 276 A C 2.616 180.201 177.584 0.001 0.000 1.206 276 A CA 2.907 54.958 52.037 0.024 0.000 0.647 276 A CB -1.086 17.939 19.000 0.041 0.000 0.828 276 A HN 0.468 nan 8.150 nan 0.000 0.455 277 S N -0.972 114.713 115.700 -0.026 0.000 2.368 277 S HA -0.193 4.264 4.470 -0.022 0.000 0.224 277 S C 2.107 176.677 174.600 -0.050 0.000 1.029 277 S CA 1.240 59.410 58.200 -0.050 0.000 0.988 277 S CB -0.376 62.742 63.200 -0.136 0.000 0.838 277 S HN 0.702 nan 8.310 nan 0.000 0.462 278 Q N 1.259 121.029 119.800 -0.050 0.000 2.077 278 Q HA -0.221 4.106 4.340 -0.022 0.000 0.206 278 Q C 2.236 178.236 176.000 0.000 0.000 0.989 278 Q CA 1.788 57.581 55.803 -0.017 0.000 0.853 278 Q CB -0.399 28.354 28.738 0.025 0.000 0.907 278 Q HN 0.557 nan 8.270 nan 0.000 0.418 279 A N 0.732 123.560 122.820 0.014 0.000 1.933 279 A HA -0.145 4.162 4.320 -0.022 0.000 0.218 279 A C 2.097 179.675 177.584 -0.009 0.000 1.175 279 A CA 1.259 53.304 52.037 0.013 0.000 0.628 279 A CB -0.661 18.353 19.000 0.025 0.000 0.814 279 A HN 0.467 nan 8.150 nan 0.000 0.444 280 L N -0.798 120.413 121.223 -0.019 0.000 2.083 280 L HA -0.133 4.194 4.340 -0.022 0.000 0.209 280 L C 2.808 179.660 176.870 -0.030 0.000 1.083 280 L CA 1.089 55.910 54.840 -0.032 0.000 0.752 280 L CB -0.886 41.149 42.059 -0.041 0.000 0.899 280 L HN 0.492 nan 8.230 nan 0.000 0.433 281 G N 0.390 109.174 108.800 -0.027 0.000 2.404 281 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.215 281 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.215 281 G C 1.599 176.458 174.900 -0.067 0.000 1.174 281 G CA 0.578 45.659 45.100 -0.032 0.000 0.780 281 G HN 0.242 nan 8.290 nan 0.000 0.537 282 I N 1.474 122.004 120.570 -0.067 0.000 2.127 282 I HA -0.215 3.942 4.170 -0.022 0.000 0.241 282 I C 3.337 179.377 176.117 -0.127 0.000 1.075 282 I CA 1.130 62.367 61.300 -0.104 0.000 1.334 282 I CB -0.286 37.696 38.000 -0.030 0.000 1.040 282 I HN 0.244 nan 8.210 nan 0.000 0.405 283 A N 0.098 122.883 122.820 -0.058 0.000 1.883 283 A HA -0.332 3.975 4.320 -0.022 0.000 0.217 283 A C 2.234 179.788 177.584 -0.050 0.000 1.186 283 A CA 2.308 54.322 52.037 -0.037 0.000 0.624 283 A CB -0.773 18.215 19.000 -0.020 0.000 0.822 283 A HN 0.462 nan 8.150 nan 0.000 0.444 284 Q N -0.874 118.896 119.800 -0.049 0.000 2.050 284 Q HA -0.140 4.187 4.340 -0.022 0.000 0.202 284 Q C 2.165 178.144 176.000 -0.034 0.000 0.980 284 Q CA 2.616 58.402 55.803 -0.030 0.000 0.840 284 Q CB -0.934 27.797 28.738 -0.010 0.000 0.898 284 Q HN 0.542 nan 8.270 nan 0.000 0.424 285 T N -0.767 113.736 114.554 -0.085 0.000 2.788 285 T HA -0.090 4.247 4.350 -0.022 0.000 0.268 285 T C 1.571 176.171 174.700 -0.167 0.000 1.044 285 T CA 1.444 63.480 62.100 -0.106 0.000 1.139 285 T CB -0.450 68.297 68.868 -0.202 0.000 0.867 285 T HN 0.454 nan 8.240 nan 0.000 0.454 286 A N 0.982 123.657 122.820 -0.242 0.000 1.902 286 A HA 0.041 4.348 4.320 -0.022 0.000 0.217 286 A C 2.202 179.806 177.584 0.033 0.000 1.181 286 A CA 1.591 53.599 52.037 -0.050 0.000 0.623 286 A CB -0.808 18.191 19.000 -0.002 0.000 0.818 286 A HN 0.528 nan 8.150 nan 0.000 0.443 287 L N 0.005 121.234 121.223 0.011 0.000 2.056 287 L HA -0.111 4.216 4.340 -0.022 0.000 0.207 287 L C 1.623 178.517 176.870 0.040 0.000 1.078 287 L CA 2.400 57.257 54.840 0.028 0.000 0.749 287 L CB -0.672 41.395 42.059 0.014 0.000 0.901 287 L HN 0.315 nan 8.230 nan 0.000 0.433 288 D N -0.719 119.703 120.400 0.036 0.000 2.116 288 D HA -0.271 4.355 4.640 -0.022 0.000 0.193 288 D C 2.395 178.739 176.300 0.073 0.000 0.998 288 D CA 1.656 55.685 54.000 0.048 0.000 0.836 288 D CB -0.886 39.944 40.800 0.050 0.000 0.951 288 D HN 0.568 nan 8.370 nan 0.000 0.449 289 C N 1.364 120.723 119.300 0.099 0.000 2.388 289 C HA -0.176 4.271 4.460 -0.022 0.000 0.277 289 C C 2.954 178.021 174.990 0.129 0.000 1.210 289 C CA 1.993 61.089 59.018 0.130 0.000 1.743 289 C CB -1.149 26.697 27.740 0.177 0.000 2.047 289 C HN 0.368 nan 8.230 nan 0.000 0.458 290 A N -0.239 122.645 122.820 0.107 0.000 1.892 290 A HA -0.122 4.185 4.320 -0.022 0.000 0.218 290 A C 2.373 180.037 177.584 0.133 0.000 1.188 290 A CA 2.607 54.713 52.037 0.115 0.000 0.631 290 A CB -1.035 18.012 19.000 0.079 0.000 0.822 290 A HN 0.550 nan 8.150 nan 0.000 0.447 291 V N 0.351 120.321 119.914 0.093 0.000 2.343 291 V HA -0.273 3.834 4.120 -0.022 0.000 0.247 291 V C 2.290 178.426 176.094 0.071 0.000 1.051 291 V CA 2.369 64.712 62.300 0.072 0.000 1.036 291 V CB -1.149 30.703 31.823 0.048 0.000 0.654 291 V HN 0.622 nan 8.190 nan 0.000 0.451 292 N N -0.915 117.833 118.700 0.081 0.000 2.104 292 N HA -0.211 4.516 4.740 -0.022 0.000 0.190 292 N C 1.756 177.309 175.510 0.072 0.000 1.024 292 N CA 1.711 54.800 53.050 0.066 0.000 0.853 292 N CB -0.362 38.169 38.487 0.075 0.000 1.008 292 N HN 0.611 nan 8.380 nan 0.000 0.424 293 Y N 0.898 121.210 120.300 0.019 0.000 2.133 293 Y HA -0.065 4.472 4.550 -0.022 0.000 0.287 293 Y C 2.195 178.105 175.900 0.016 0.000 1.134 293 Y CA 1.588 59.698 58.100 0.017 0.000 1.133 293 Y CB -0.547 37.925 38.460 0.020 0.000 0.987 293 Y HN 0.077 nan 8.280 nan 0.000 0.502 294 A N -0.017 122.850 122.820 0.079 0.000 2.015 294 A HA -0.133 4.174 4.320 -0.022 0.000 0.219 294 A C 2.013 179.572 177.584 -0.041 0.000 1.163 294 A CA 1.629 53.683 52.037 0.027 0.000 0.646 294 A CB -0.493 18.562 19.000 0.093 0.000 0.806 294 A HN 0.547 nan 8.150 nan 0.000 0.448 295 E N 0.038 120.216 120.200 -0.037 0.000 2.274 295 E HA -0.075 4.261 4.350 -0.022 0.000 0.194 295 E C 0.685 177.238 176.600 -0.079 0.000 0.996 295 E CA 0.697 57.073 56.400 -0.040 0.000 0.840 295 E CB -0.098 29.591 29.700 -0.019 0.000 0.772 295 E HN 0.635 nan 8.360 nan 0.000 0.491 296 N N 0.473 119.083 118.700 -0.149 0.000 2.181 296 N HA -0.001 4.726 4.740 -0.022 0.000 0.207 296 N C 0.319 175.676 175.510 -0.255 0.000 1.182 296 N CA -0.069 52.878 53.050 -0.171 0.000 0.893 296 N CB 0.828 39.226 38.487 -0.149 0.000 1.032 296 N HN -0.091 nan 8.380 nan 0.000 0.513 297 R N 1.692 121.967 120.500 -0.374 0.000 2.234 297 R HA 0.250 4.577 4.340 -0.022 0.000 0.324 297 R C -0.228 175.981 176.300 -0.151 0.000 1.054 297 R CA 0.039 55.926 56.100 -0.355 0.000 0.912 297 R CB 0.209 30.186 30.300 -0.539 0.000 1.030 297 R HN -0.154 nan 8.270 nan 0.000 0.455 298 M N 3.020 122.559 119.600 -0.101 0.000 2.367 298 M HA 0.618 5.085 4.480 -0.022 0.000 0.339 298 M C -0.472 175.808 176.300 -0.033 0.000 1.177 298 M CA -0.702 54.567 55.300 -0.051 0.000 1.068 298 M CB 1.477 34.047 32.600 -0.050 0.000 1.602 298 M HN 0.760 nan 8.290 nan 0.000 0.457 299 A N 1.861 124.686 122.820 0.009 0.000 2.577 299 A HA 0.680 4.987 4.320 -0.022 0.000 0.297 299 A C -0.725 176.942 177.584 0.138 0.000 1.060 299 A CA -0.708 51.336 52.037 0.013 0.000 0.697 299 A CB 0.542 19.614 19.000 0.120 0.000 1.281 299 A HN 0.789 nan 8.150 nan 0.000 0.402 300 F N 0.712 120.654 119.950 -0.012 0.000 3.056 300 F HA -0.196 4.317 4.527 -0.022 0.000 0.266 300 F C 1.687 177.478 175.800 -0.013 0.000 0.957 300 F CA 2.012 60.005 58.000 -0.012 0.000 0.894 300 F CB -1.196 37.796 39.000 -0.012 0.000 0.832 300 F HN 2.206 nan 8.300 nan 0.000 0.745 301 G N -1.499 107.343 108.800 0.070 0.000 2.141 301 G HA2 0.198 4.145 3.960 -0.022 0.000 0.242 301 G HA3 0.198 4.145 3.960 -0.022 0.000 0.242 301 G C 0.044 174.967 174.900 0.038 0.000 0.982 301 G CA 0.023 45.149 45.100 0.043 0.000 0.662 301 G HN 1.758 nan 8.290 nan 0.000 0.527 302 A N -1.144 121.703 122.820 0.046 0.000 2.599 302 A HA 0.899 5.205 4.320 -0.022 0.000 0.290 302 A C -3.027 174.569 177.584 0.020 0.000 1.101 302 A CA -0.852 51.202 52.037 0.028 0.000 0.674 302 A CB 0.985 20.005 19.000 0.033 0.000 1.277 302 A HN 0.107 nan 8.150 nan 0.000 0.419 303 P HA 0.210 nan 4.420 nan 0.000 0.268 303 P C 0.907 178.215 177.300 0.013 0.000 1.208 303 P CA -0.167 62.927 63.100 -0.010 0.000 0.777 303 P CB 0.378 32.067 31.700 -0.018 0.000 0.875 304 L N 0.987 122.216 121.223 0.010 0.000 2.127 304 L HA -0.193 4.134 4.340 -0.022 0.000 0.211 304 L C 2.172 179.065 176.870 0.038 0.000 1.089 304 L CA 2.253 57.117 54.840 0.040 0.000 0.757 304 L CB -1.382 40.710 42.059 0.054 0.000 0.899 304 L HN 0.507 nan 8.230 nan 0.000 0.434 305 T N -3.726 110.844 114.554 0.028 0.000 3.051 305 T HA -0.102 4.235 4.350 -0.022 0.000 0.269 305 T C 1.651 176.369 174.700 0.031 0.000 1.127 305 T CA 0.531 62.651 62.100 0.033 0.000 1.107 305 T CB -0.156 68.728 68.868 0.026 0.000 0.898 305 T HN 0.156 nan 8.240 nan 0.000 0.517 306 K N 0.709 121.124 120.400 0.025 0.000 2.418 306 K HA 0.279 4.586 4.320 -0.022 0.000 0.195 306 K C 0.660 177.269 176.600 0.014 0.000 1.035 306 K CA 0.053 56.352 56.287 0.020 0.000 1.003 306 K CB -0.201 32.309 32.500 0.018 0.000 0.793 306 K HN 0.472 nan 8.250 nan 0.000 0.494 307 L N 1.464 122.695 121.223 0.013 0.000 2.331 307 L HA 0.125 4.452 4.340 -0.022 0.000 0.278 307 L C 1.947 178.810 176.870 -0.012 0.000 1.106 307 L CA -0.084 54.748 54.840 -0.013 0.000 0.824 307 L CB 0.815 42.867 42.059 -0.013 0.000 1.142 307 L HN 0.084 nan 8.230 nan 0.000 0.443 308 Q N 2.160 121.927 119.800 -0.055 0.000 2.135 308 Q HA -0.158 4.168 4.340 -0.022 0.000 0.204 308 Q C 1.841 177.755 176.000 -0.143 0.000 0.981 308 Q CA 1.519 57.271 55.803 -0.084 0.000 0.856 308 Q CB 0.188 28.814 28.738 -0.186 0.000 0.902 308 Q HN 0.717 nan 8.270 nan 0.000 0.425 309 V N 0.897 120.707 119.914 -0.172 0.000 2.287 309 V HA -0.292 3.815 4.120 -0.022 0.000 0.248 309 V C 2.242 178.352 176.094 0.027 0.000 1.053 309 V CA 1.379 63.602 62.300 -0.128 0.000 1.027 309 V CB -0.492 31.267 31.823 -0.107 0.000 0.646 309 V HN 0.441 nan 8.190 nan 0.000 0.447 310 I N -0.211 120.382 120.570 0.038 0.000 2.315 310 I HA -0.237 3.920 4.170 -0.022 0.000 0.248 310 I C 2.570 178.754 176.117 0.112 0.000 1.117 310 I CA 1.517 62.861 61.300 0.073 0.000 1.404 310 I CB -1.326 36.711 38.000 0.061 0.000 1.071 310 I HN 0.453 nan 8.210 nan 0.000 0.419 311 Q N -0.193 119.689 119.800 0.136 0.000 2.096 311 Q HA -0.211 4.116 4.340 -0.022 0.000 0.204 311 Q C 2.300 178.450 176.000 0.251 0.000 0.982 311 Q CA 1.583 57.493 55.803 0.179 0.000 0.850 311 Q CB -0.209 28.647 28.738 0.198 0.000 0.901 311 Q HN 0.301 nan 8.270 nan 0.000 0.422 312 F N 1.200 121.154 119.950 0.007 0.000 2.102 312 F HA -0.172 4.341 4.527 -0.022 0.000 0.298 312 F C 2.141 177.947 175.800 0.011 0.000 1.105 312 F CA 1.233 59.237 58.000 0.007 0.000 1.239 312 F CB -0.394 38.609 39.000 0.004 0.000 0.991 312 F HN -0.039 nan 8.300 nan 0.000 0.474 313 K N 0.139 120.666 120.400 0.213 0.000 2.020 313 K HA -0.206 4.101 4.320 -0.022 0.000 0.212 313 K C 2.110 178.760 176.600 0.083 0.000 1.050 313 K CA 1.696 58.057 56.287 0.124 0.000 0.929 313 K CB -0.690 31.872 32.500 0.102 0.000 0.714 313 K HN 0.255 nan 8.250 nan 0.000 0.443 314 L N 0.370 121.642 121.223 0.082 0.000 2.083 314 L HA -0.197 4.130 4.340 -0.022 0.000 0.209 314 L C 2.598 179.483 176.870 0.024 0.000 1.083 314 L CA 1.103 55.975 54.840 0.053 0.000 0.752 314 L CB -0.564 41.528 42.059 0.055 0.000 0.899 314 L HN 0.250 nan 8.230 nan 0.000 0.433 315 A N -0.249 122.577 122.820 0.009 0.000 1.902 315 A HA -0.220 4.087 4.320 -0.022 0.000 0.217 315 A C 1.943 179.499 177.584 -0.046 0.000 1.181 315 A CA 1.886 53.896 52.037 -0.045 0.000 0.623 315 A CB -0.466 18.461 19.000 -0.122 0.000 0.818 315 A HN 0.344 nan 8.150 nan 0.000 0.443 316 D N -0.488 119.895 120.400 -0.028 0.000 2.144 316 D HA -0.113 4.514 4.640 -0.022 0.000 0.200 316 D C 1.995 178.292 176.300 -0.006 0.000 0.978 316 D CA 1.302 55.291 54.000 -0.019 0.000 0.833 316 D CB -0.302 40.503 40.800 0.008 0.000 0.961 316 D HN 0.498 nan 8.370 nan 0.000 0.470 317 M N 0.596 120.202 119.600 0.009 0.000 2.086 317 M HA -0.119 4.348 4.480 -0.022 0.000 0.261 317 M C 2.351 178.646 176.300 -0.007 0.000 1.067 317 M CA 1.548 56.855 55.300 0.012 0.000 1.116 317 M CB -0.167 32.449 32.600 0.027 0.000 1.348 317 M HN -0.041 nan 8.290 nan 0.000 0.407 318 A N 0.110 122.922 122.820 -0.013 0.000 1.902 318 A HA -0.156 4.151 4.320 -0.022 0.000 0.217 318 A C 2.095 179.654 177.584 -0.041 0.000 1.181 318 A CA 1.387 53.408 52.037 -0.027 0.000 0.623 318 A CB -0.839 18.146 19.000 -0.025 0.000 0.818 318 A HN 0.422 nan 8.150 nan 0.000 0.443 319 L N -0.126 121.072 121.223 -0.042 0.000 1.994 319 L HA -0.080 4.247 4.340 -0.022 0.000 0.208 319 L C 2.728 179.570 176.870 -0.046 0.000 1.071 319 L CA 2.290 57.101 54.840 -0.049 0.000 0.745 319 L CB -1.033 40.996 42.059 -0.051 0.000 0.892 319 L HN 0.353 nan 8.230 nan 0.000 0.431 320 A N -0.792 122.007 122.820 -0.034 0.000 1.908 320 A HA -0.222 4.085 4.320 -0.022 0.000 0.218 320 A C 2.248 179.806 177.584 -0.044 0.000 1.181 320 A CA 2.060 54.078 52.037 -0.031 0.000 0.627 320 A CB -1.031 17.961 19.000 -0.014 0.000 0.818 320 A HN 0.495 nan 8.150 nan 0.000 0.445 321 L N -0.017 121.177 121.223 -0.047 0.000 2.027 321 L HA -0.106 4.220 4.340 -0.022 0.000 0.206 321 L C 2.175 178.981 176.870 -0.106 0.000 1.074 321 L CA 2.410 57.211 54.840 -0.065 0.000 0.745 321 L CB -0.760 41.267 42.059 -0.054 0.000 0.898 321 L HN 0.518 nan 8.230 nan 0.000 0.433 322 E N -0.566 119.570 120.200 -0.107 0.000 2.072 322 E HA -0.175 4.162 4.350 -0.022 0.000 0.191 322 E C 2.155 178.661 176.600 -0.157 0.000 0.985 322 E CA 1.442 57.754 56.400 -0.147 0.000 0.801 322 E CB -0.175 29.456 29.700 -0.114 0.000 0.750 322 E HN 0.711 nan 8.360 nan 0.000 0.452 323 S N 1.378 117.013 115.700 -0.108 0.000 2.370 323 S HA -0.160 4.297 4.470 -0.022 0.000 0.226 323 S C 2.286 176.825 174.600 -0.101 0.000 1.033 323 S CA 0.994 59.139 58.200 -0.093 0.000 1.011 323 S CB -0.324 62.840 63.200 -0.060 0.000 0.852 323 S HN 0.297 nan 8.310 nan 0.000 0.457 324 A N 2.270 125.032 122.820 -0.098 0.000 1.930 324 A HA -0.021 4.286 4.320 -0.022 0.000 0.217 324 A C 2.303 179.801 177.584 -0.143 0.000 1.175 324 A CA 1.447 53.431 52.037 -0.089 0.000 0.627 324 A CB -0.702 18.259 19.000 -0.065 0.000 0.815 324 A HN 0.555 nan 8.150 nan 0.000 0.443 325 R N -0.243 120.115 120.500 -0.236 0.000 2.073 325 R HA -0.057 4.270 4.340 -0.022 0.000 0.234 325 R C 1.957 177.932 176.300 -0.540 0.000 1.134 325 R CA 1.495 57.330 56.100 -0.443 0.000 0.952 325 R CB -0.411 29.538 30.300 -0.585 0.000 0.850 325 R HN 0.514 nan 8.270 nan 0.000 0.433 326 L N 0.703 121.699 121.223 -0.378 0.000 2.042 326 L HA -0.222 4.105 4.340 -0.022 0.000 0.210 326 L C 2.504 179.336 176.870 -0.064 0.000 1.076 326 L CA 1.263 55.975 54.840 -0.213 0.000 0.749 326 L CB -0.471 41.509 42.059 -0.131 0.000 0.893 326 L HN 0.303 nan 8.230 nan 0.000 0.432 327 L N -0.816 120.373 121.223 -0.057 0.000 2.042 327 L HA -0.219 4.108 4.340 -0.022 0.000 0.210 327 L C 2.632 179.528 176.870 0.044 0.000 1.076 327 L CA 1.553 56.394 54.840 0.002 0.000 0.749 327 L CB -0.834 41.221 42.059 -0.007 0.000 0.893 327 L HN 0.298 nan 8.230 nan 0.000 0.432 328 T N -1.523 113.043 114.554 0.019 0.000 2.708 328 T HA -0.183 4.154 4.350 -0.022 0.000 0.266 328 T C 1.459 176.311 174.700 0.253 0.000 1.037 328 T CA 1.288 63.447 62.100 0.099 0.000 1.146 328 T CB -0.283 68.617 68.868 0.054 0.000 0.865 328 T HN 0.318 nan 8.240 nan 0.000 0.435 329 W N 2.021 123.322 121.300 0.001 0.000 2.388 329 W HA 0.114 4.760 4.660 -0.023 0.000 0.294 329 W C 2.530 179.045 176.519 -0.006 0.000 1.212 329 W CA -0.158 57.184 57.345 -0.004 0.000 1.271 329 W CB -1.081 28.370 29.460 -0.015 0.000 1.126 329 W HN 0.222 nan 8.180 nan 0.000 0.535 330 R N 0.742 121.377 120.500 0.225 0.000 2.096 330 R HA -0.210 4.116 4.340 -0.022 0.000 0.240 330 R C 2.221 178.580 176.300 0.098 0.000 1.139 330 R CA 2.437 58.612 56.100 0.126 0.000 0.952 330 R CB -0.665 29.688 30.300 0.089 0.000 0.854 330 R HN 0.039 nan 8.270 nan 0.000 0.436 331 A N 0.511 123.400 122.820 0.116 0.000 1.902 331 A HA -0.087 4.220 4.320 -0.022 0.000 0.217 331 A C 2.372 179.956 177.584 0.000 0.000 1.181 331 A CA 1.705 53.809 52.037 0.112 0.000 0.623 331 A CB -0.789 18.309 19.000 0.164 0.000 0.818 331 A HN 0.578 nan 8.150 nan 0.000 0.443 332 A N -0.679 122.175 122.820 0.057 0.000 1.930 332 A HA -0.067 4.240 4.320 -0.022 0.000 0.217 332 A C 2.245 179.801 177.584 -0.047 0.000 1.175 332 A CA 1.722 53.780 52.037 0.035 0.000 0.627 332 A CB -0.496 18.577 19.000 0.120 0.000 0.815 332 A HN 0.539 nan 8.150 nan 0.000 0.443 333 M N -0.761 118.823 119.600 -0.027 0.000 2.200 333 M HA -0.010 4.457 4.480 -0.022 0.000 0.265 333 M C 2.058 178.318 176.300 -0.066 0.000 1.066 333 M CA 1.049 56.319 55.300 -0.050 0.000 1.127 333 M CB -0.458 32.126 32.600 -0.026 0.000 1.379 333 M HN 0.345 nan 8.290 nan 0.000 0.420 334 L N 0.325 121.516 121.223 -0.052 0.000 2.012 334 L HA -0.247 4.080 4.340 -0.022 0.000 0.210 334 L C 2.593 179.383 176.870 -0.134 0.000 1.073 334 L CA 1.482 56.300 54.840 -0.037 0.000 0.748 334 L CB -0.719 41.375 42.059 0.059 0.000 0.891 334 L HN 0.305 nan 8.230 nan 0.000 0.431 335 K N 0.139 120.294 120.400 -0.407 0.000 2.063 335 K HA -0.220 4.087 4.320 -0.022 0.000 0.208 335 K C 1.655 178.062 176.600 -0.321 0.000 1.048 335 K CA 1.925 57.813 56.287 -0.665 0.000 0.928 335 K CB -0.052 31.698 32.500 -1.249 0.000 0.713 335 K HN 0.217 nan 8.250 nan 0.000 0.442 336 D N 0.489 120.765 120.400 -0.206 0.000 2.219 336 D HA -0.110 4.517 4.640 -0.022 0.000 0.205 336 D C 0.955 177.207 176.300 -0.079 0.000 0.970 336 D CA 0.794 54.730 54.000 -0.107 0.000 0.851 336 D CB -0.129 40.638 40.800 -0.055 0.000 0.943 336 D HN 0.283 nan 8.370 nan 0.000 0.488 337 N N 0.583 119.239 118.700 -0.074 0.000 2.268 337 N HA -0.000 4.726 4.740 -0.022 0.000 0.204 337 N C -0.195 175.295 175.510 -0.033 0.000 1.124 337 N CA 0.080 53.103 53.050 -0.045 0.000 0.838 337 N CB 0.597 39.065 38.487 -0.032 0.000 0.994 337 N HN -0.041 nan 8.380 nan 0.000 0.489 338 K N -0.067 120.307 120.400 -0.044 0.000 3.069 338 K HA -0.164 4.143 4.320 -0.022 0.000 0.267 338 K C -0.474 176.141 176.600 0.024 0.000 1.082 338 K CA 0.835 57.113 56.287 -0.015 0.000 0.782 338 K CB -1.076 31.412 32.500 -0.020 0.000 1.230 338 K HN 0.110 nan 8.250 nan 0.000 0.488 339 K N -0.061 120.364 120.400 0.042 0.000 2.123 339 K HA 0.435 4.742 4.320 -0.022 0.000 0.248 339 K C -2.456 174.243 176.600 0.166 0.000 0.969 339 K CA -2.460 53.871 56.287 0.073 0.000 0.882 339 K CB 0.689 33.219 32.500 0.049 0.000 1.080 339 K HN -0.219 nan 8.250 nan 0.000 0.441 340 P HA 0.053 nan 4.420 nan 0.000 0.266 340 P C -0.227 177.170 177.300 0.161 0.000 1.195 340 P CA 0.128 63.285 63.100 0.095 0.000 0.768 340 P CB 0.029 31.744 31.700 0.025 0.000 0.838 341 F N -0.044 119.863 119.950 -0.072 0.000 2.944 341 F HA 0.414 4.930 4.527 -0.019 0.000 0.332 341 F C 0.861 176.592 175.800 -0.116 0.000 1.215 341 F CA -0.387 57.566 58.000 -0.078 0.000 1.079 341 F CB -0.990 37.977 39.000 -0.055 0.000 1.272 341 F HN -0.008 nan 8.300 nan 0.000 0.509 342 I N 1.188 121.437 120.570 -0.536 0.000 2.142 342 I HA -0.232 3.925 4.170 -0.022 0.000 0.240 342 I C 2.738 178.612 176.117 -0.405 0.000 1.078 342 I CA 1.712 62.681 61.300 -0.551 0.000 1.343 342 I CB -0.307 37.348 38.000 -0.576 0.000 1.046 342 I HN 0.247 nan 8.210 nan 0.000 0.405 343 K N 0.913 121.017 120.400 -0.493 0.000 2.097 343 K HA -0.214 4.093 4.320 -0.022 0.000 0.206 343 K C 1.973 178.518 176.600 -0.093 0.000 1.049 343 K CA 1.674 57.792 56.287 -0.281 0.000 0.933 343 K CB 0.083 32.453 32.500 -0.217 0.000 0.717 343 K HN 0.205 nan 8.250 nan 0.000 0.442 344 E N 0.329 120.502 120.200 -0.044 0.000 2.106 344 E HA -0.102 4.235 4.350 -0.022 0.000 0.192 344 E C 1.781 178.425 176.600 0.074 0.000 0.984 344 E CA 1.205 57.628 56.400 0.038 0.000 0.806 344 E CB -0.184 29.567 29.700 0.085 0.000 0.750 344 E HN 0.399 nan 8.360 nan 0.000 0.458 345 A N 1.116 124.001 122.820 0.108 0.000 1.902 345 A HA -0.107 4.199 4.320 -0.022 0.000 0.217 345 A C 2.375 179.996 177.584 0.062 0.000 1.181 345 A CA 1.870 53.991 52.037 0.139 0.000 0.623 345 A CB -0.907 18.215 19.000 0.203 0.000 0.818 345 A HN 0.289 nan 8.150 nan 0.000 0.443 346 A N -0.505 122.321 122.820 0.009 0.000 1.877 346 A HA -0.154 4.153 4.320 -0.022 0.000 0.216 346 A C 2.291 179.885 177.584 0.017 0.000 1.186 346 A CA 1.896 53.936 52.037 0.005 0.000 0.620 346 A CB -0.571 18.419 19.000 -0.017 0.000 0.822 346 A HN 0.532 nan 8.150 nan 0.000 0.443 347 M N -0.666 118.944 119.600 0.017 0.000 2.086 347 M HA -0.178 4.289 4.480 -0.022 0.000 0.261 347 M C 2.594 178.908 176.300 0.023 0.000 1.067 347 M CA 1.506 56.818 55.300 0.020 0.000 1.116 347 M CB -0.529 32.083 32.600 0.020 0.000 1.348 347 M HN 0.510 nan 8.290 nan 0.000 0.407 348 A N 0.329 123.169 122.820 0.035 0.000 1.883 348 A HA -0.201 4.106 4.320 -0.022 0.000 0.217 348 A C 2.252 179.854 177.584 0.030 0.000 1.186 348 A CA 1.776 53.834 52.037 0.035 0.000 0.624 348 A CB -0.669 18.369 19.000 0.063 0.000 0.822 348 A HN 0.312 nan 8.150 nan 0.000 0.444 349 K N -0.482 119.942 120.400 0.040 0.000 2.057 349 K HA -0.135 4.172 4.320 -0.022 0.000 0.207 349 K C 1.956 178.574 176.600 0.030 0.000 1.049 349 K CA 1.672 57.982 56.287 0.039 0.000 0.931 349 K CB -0.556 31.970 32.500 0.043 0.000 0.714 349 K HN 0.370 nan 8.250 nan 0.000 0.440 350 L N 1.195 122.433 121.223 0.024 0.000 1.994 350 L HA -0.097 4.230 4.340 -0.022 0.000 0.208 350 L C 2.349 179.225 176.870 0.011 0.000 1.071 350 L CA 2.353 57.204 54.840 0.017 0.000 0.745 350 L CB -1.124 40.944 42.059 0.016 0.000 0.892 350 L HN 0.194 nan 8.230 nan 0.000 0.431 351 A N -0.473 122.351 122.820 0.008 0.000 1.883 351 A HA -0.145 4.162 4.320 -0.022 0.000 0.217 351 A C 2.433 180.015 177.584 -0.004 0.000 1.186 351 A CA 2.239 54.275 52.037 -0.001 0.000 0.624 351 A CB -1.292 17.703 19.000 -0.008 0.000 0.822 351 A HN 0.616 nan 8.150 nan 0.000 0.444 352 A N 0.071 122.890 122.820 -0.002 0.000 1.898 352 A HA -0.055 4.252 4.320 -0.022 0.000 0.216 352 A C 2.540 180.127 177.584 0.005 0.000 1.181 352 A CA 2.315 54.349 52.037 -0.005 0.000 0.620 352 A CB -0.962 18.036 19.000 -0.003 0.000 0.819 352 A HN 1.013 nan 8.150 nan 0.000 0.442 353 S N -0.018 115.691 115.700 0.015 0.000 2.368 353 S HA -0.171 4.286 4.470 -0.022 0.000 0.224 353 S C 1.668 176.273 174.600 0.009 0.000 1.029 353 S CA 1.406 59.617 58.200 0.017 0.000 0.988 353 S CB -0.513 62.703 63.200 0.026 0.000 0.838 353 S HN 0.652 nan 8.310 nan 0.000 0.462 354 E N 1.499 121.703 120.200 0.007 0.000 2.152 354 E HA 0.053 4.389 4.350 -0.022 0.000 0.192 354 E C 2.395 179.003 176.600 0.013 0.000 0.983 354 E CA 0.814 57.218 56.400 0.006 0.000 0.818 354 E CB -0.336 29.365 29.700 0.002 0.000 0.758 354 E HN 0.729 nan 8.360 nan 0.000 0.467 355 A N 1.618 124.444 122.820 0.010 0.000 1.898 355 A HA -0.048 4.259 4.320 -0.022 0.000 0.216 355 A C 2.414 180.014 177.584 0.027 0.000 1.181 355 A CA 1.460 53.504 52.037 0.012 0.000 0.620 355 A CB -0.530 18.467 19.000 -0.005 0.000 0.819 355 A HN 0.274 nan 8.150 nan 0.000 0.442 356 A N -1.071 121.763 122.820 0.023 0.000 1.908 356 A HA -0.114 4.193 4.320 -0.022 0.000 0.218 356 A C 2.313 179.941 177.584 0.073 0.000 1.181 356 A CA 2.404 54.462 52.037 0.035 0.000 0.627 356 A CB -1.185 17.828 19.000 0.021 0.000 0.818 356 A HN 0.420 nan 8.150 nan 0.000 0.445 357 T N -0.214 114.380 114.554 0.066 0.000 2.770 357 T HA 0.089 4.426 4.350 -0.022 0.000 0.263 357 T C 2.277 177.089 174.700 0.187 0.000 1.039 357 T CA 1.417 63.582 62.100 0.109 0.000 1.142 357 T CB -0.410 68.480 68.868 0.038 0.000 0.868 357 T HN 0.583 nan 8.240 nan 0.000 0.435 358 A N 1.030 123.919 122.820 0.115 0.000 1.908 358 A HA -0.038 4.269 4.320 -0.022 0.000 0.218 358 A C 2.236 179.908 177.584 0.145 0.000 1.181 358 A CA 1.342 53.446 52.037 0.111 0.000 0.627 358 A CB -0.754 18.276 19.000 0.050 0.000 0.818 358 A HN 0.535 nan 8.150 nan 0.000 0.445 359 I N 0.430 121.067 120.570 0.111 0.000 2.286 359 I HA -0.212 3.945 4.170 -0.022 0.000 0.245 359 I C 2.892 179.078 176.117 0.115 0.000 1.104 359 I CA 1.418 62.773 61.300 0.093 0.000 1.397 359 I CB -0.236 37.796 38.000 0.054 0.000 1.072 359 I HN 0.502 nan 8.210 nan 0.000 0.417 360 S N -0.126 115.671 115.700 0.161 0.000 2.382 360 S HA -0.295 4.162 4.470 -0.022 0.000 0.228 360 S C 2.172 176.843 174.600 0.119 0.000 1.027 360 S CA 1.210 59.527 58.200 0.195 0.000 0.991 360 S CB -0.830 62.550 63.200 0.300 0.000 0.823 360 S HN 0.499 nan 8.310 nan 0.000 0.469 361 H N 1.375 120.503 119.070 0.096 0.000 2.319 361 H HA -0.049 4.494 4.556 -0.022 0.000 0.299 361 H C 2.037 177.298 175.328 -0.111 0.000 1.092 361 H CA 2.092 58.063 56.048 -0.127 0.000 1.302 361 H CB -0.201 29.601 29.762 0.067 0.000 1.373 361 H HN 0.390 nan 8.280 nan 0.000 0.497 362 Q N 0.062 119.918 119.800 0.093 0.000 2.245 362 Q HA 0.031 4.358 4.340 -0.022 0.000 0.201 362 Q C 2.426 178.414 176.000 -0.020 0.000 0.955 362 Q CA 0.850 56.684 55.803 0.053 0.000 0.870 362 Q CB -0.315 28.486 28.738 0.105 0.000 0.945 362 Q HN 0.533 nan 8.270 nan 0.000 0.461 363 A N 1.014 123.826 122.820 -0.015 0.000 1.877 363 A HA -0.162 4.145 4.320 -0.022 0.000 0.216 363 A C 2.149 179.676 177.584 -0.094 0.000 1.186 363 A CA 1.147 53.174 52.037 -0.016 0.000 0.620 363 A CB -0.676 18.347 19.000 0.039 0.000 0.822 363 A HN 0.318 nan 8.150 nan 0.000 0.443 364 I N -0.956 119.506 120.570 -0.181 0.000 2.208 364 I HA -0.298 3.859 4.170 -0.022 0.000 0.245 364 I C 2.800 178.786 176.117 -0.218 0.000 1.097 364 I CA 1.875 63.030 61.300 -0.241 0.000 1.363 364 I CB -0.313 37.453 38.000 -0.391 0.000 1.051 364 I HN 0.397 nan 8.210 nan 0.000 0.413 365 Q N 1.224 120.883 119.800 -0.236 0.000 2.084 365 Q HA -0.153 4.174 4.340 -0.022 0.000 0.202 365 Q C 2.041 178.002 176.000 -0.064 0.000 0.978 365 Q CA 1.756 57.468 55.803 -0.152 0.000 0.844 365 Q CB -0.218 28.454 28.738 -0.111 0.000 0.898 365 Q HN 0.499 nan 8.270 nan 0.000 0.426 366 I N -0.427 120.122 120.570 -0.034 0.000 2.286 366 I HA -0.243 3.914 4.170 -0.022 0.000 0.248 366 I C 1.445 177.589 176.117 0.045 0.000 1.115 366 I CA 0.520 61.841 61.300 0.035 0.000 1.392 366 I CB -0.127 37.916 38.000 0.071 0.000 1.065 366 I HN 0.206 nan 8.210 nan 0.000 0.418 367 L N 0.459 121.613 121.223 -0.115 0.000 2.362 367 L HA 0.049 4.376 4.340 -0.022 0.000 0.219 367 L C 1.588 178.349 176.870 -0.182 0.000 1.134 367 L CA 1.341 55.952 54.840 -0.382 0.000 0.807 367 L CB -1.346 40.404 42.059 -0.516 0.000 0.927 367 L HN 0.440 nan 8.230 nan 0.000 0.447 368 G N -0.756 107.996 108.800 -0.081 0.000 2.574 368 G HA2 -0.359 3.588 3.960 -0.022 0.000 0.286 368 G HA3 -0.359 3.588 3.960 -0.022 0.000 0.286 368 G C 1.103 175.967 174.900 -0.060 0.000 1.212 368 G CA 0.218 45.292 45.100 -0.043 0.000 0.979 368 G HN 0.445 nan 8.290 nan 0.000 0.557 369 G N -1.155 107.626 108.800 -0.032 0.000 2.505 369 G HA2 -0.153 3.794 3.960 -0.022 0.000 0.220 369 G HA3 -0.153 3.794 3.960 -0.022 0.000 0.220 369 G C 1.879 176.776 174.900 -0.005 0.000 1.145 369 G CA 2.262 47.354 45.100 -0.014 0.000 0.761 369 G HN 0.563 nan 8.290 nan 0.000 0.571 370 M N 1.168 120.735 119.600 -0.055 0.000 2.346 370 M HA -0.016 4.451 4.480 -0.022 0.000 0.263 370 M C 2.702 178.920 176.300 -0.138 0.000 1.064 370 M CA 0.993 56.230 55.300 -0.105 0.000 1.083 370 M CB -1.431 31.049 32.600 -0.200 0.000 1.399 370 M HN 0.288 nan 8.290 nan 0.000 0.435 371 G N -2.225 106.490 108.800 -0.141 0.000 2.484 371 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.218 371 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.218 371 G C 1.288 176.166 174.900 -0.037 0.000 1.130 371 G CA 0.158 45.181 45.100 -0.129 0.000 0.784 371 G HN 0.438 nan 8.290 nan 0.000 0.543 372 Y N 0.762 120.983 120.300 -0.133 0.000 2.466 372 Y HA 0.339 4.875 4.550 -0.022 0.000 0.272 372 Y C 0.942 176.800 175.900 -0.070 0.000 1.169 372 Y CA -0.800 57.242 58.100 -0.096 0.000 1.285 372 Y CB 0.414 38.827 38.460 -0.079 0.000 1.078 372 Y HN 0.099 nan 8.280 nan 0.000 0.523 373 V N -2.563 117.325 119.914 -0.043 0.000 2.919 373 V HA 0.374 4.481 4.120 -0.022 0.000 0.316 373 V C 1.039 177.076 176.094 -0.096 0.000 1.077 373 V CA -0.025 62.232 62.300 -0.072 0.000 0.977 373 V CB 1.194 33.007 31.823 -0.017 0.000 1.039 373 V HN 0.179 nan 8.190 nan 0.000 0.441 374 T N -2.542 111.958 114.554 -0.091 0.000 3.113 374 T HA -0.065 4.271 4.350 -0.022 0.000 0.263 374 T C 1.295 175.956 174.700 -0.066 0.000 1.143 374 T CA 1.383 63.430 62.100 -0.088 0.000 1.090 374 T CB -0.391 68.430 68.868 -0.078 0.000 0.922 374 T HN 0.906 nan 8.240 nan 0.000 0.521 375 E N 0.119 120.290 120.200 -0.049 0.000 2.209 375 E HA -0.070 4.267 4.350 -0.022 0.000 0.196 375 E C 0.487 177.065 176.600 -0.036 0.000 0.993 375 E CA 0.735 57.117 56.400 -0.031 0.000 0.819 375 E CB 0.005 29.696 29.700 -0.016 0.000 0.745 375 E HN 0.443 nan 8.360 nan 0.000 0.477 376 M N -0.246 119.316 119.600 -0.064 0.000 2.598 376 M HA 0.225 4.692 4.480 -0.022 0.000 0.317 376 M C -1.951 174.278 176.300 -0.119 0.000 1.201 376 M CA -2.406 52.848 55.300 -0.077 0.000 0.971 376 M CB 0.849 33.380 32.600 -0.115 0.000 1.657 376 M HN -0.197 nan 8.290 nan 0.000 0.470 377 P HA 0.142 nan 4.420 nan 0.000 0.249 377 P C 0.862 177.820 177.300 -0.570 0.000 1.229 377 P CA 0.524 63.441 63.100 -0.306 0.000 0.788 377 P CB -0.053 31.552 31.700 -0.160 0.000 1.072 378 A N 1.923 124.584 122.820 -0.265 0.000 1.902 378 A HA -0.224 4.083 4.320 -0.022 0.000 0.217 378 A C 2.235 179.737 177.584 -0.136 0.000 1.181 378 A CA 2.067 54.018 52.037 -0.144 0.000 0.623 378 A CB -1.095 17.851 19.000 -0.090 0.000 0.818 378 A HN 0.317 nan 8.150 nan 0.000 0.443 379 E N 0.245 120.356 120.200 -0.149 0.000 2.153 379 E HA -0.209 4.128 4.350 -0.022 0.000 0.194 379 E C 1.964 178.529 176.600 -0.058 0.000 0.988 379 E CA 1.486 57.835 56.400 -0.085 0.000 0.811 379 E CB -0.439 29.173 29.700 -0.147 0.000 0.746 379 E HN 0.637 nan 8.360 nan 0.000 0.466 380 R N -0.294 120.104 120.500 -0.170 0.000 2.092 380 R HA -0.135 4.192 4.340 -0.022 0.000 0.231 380 R C 1.902 178.167 176.300 -0.059 0.000 1.119 380 R CA 1.492 57.499 56.100 -0.154 0.000 0.970 380 R CB -0.226 29.941 30.300 -0.222 0.000 0.864 380 R HN 0.338 nan 8.270 nan 0.000 0.440 381 H N -1.029 118.059 119.070 0.031 0.000 2.389 381 H HA -0.145 4.398 4.556 -0.022 0.000 0.299 381 H C 1.620 177.007 175.328 0.100 0.000 1.081 381 H CA 1.347 57.422 56.048 0.045 0.000 1.345 381 H CB -0.628 29.162 29.762 0.046 0.000 1.393 381 H HN 0.263 nan 8.280 nan 0.000 0.520 382 Y N 2.220 122.561 120.300 0.069 0.000 2.181 382 Y HA -0.181 4.356 4.550 -0.021 0.000 0.288 382 Y C 2.506 178.413 175.900 0.011 0.000 1.146 382 Y CA 1.332 59.456 58.100 0.040 0.000 1.164 382 Y CB -0.100 38.369 38.460 0.015 0.000 0.982 382 Y HN -0.019 nan 8.280 nan 0.000 0.515 383 R N -0.279 120.230 120.500 0.015 0.000 2.075 383 R HA -0.137 4.190 4.340 -0.022 0.000 0.232 383 R C 1.793 178.038 176.300 -0.091 0.000 1.126 383 R CA 1.474 57.518 56.100 -0.093 0.000 0.963 383 R CB -0.326 29.937 30.300 -0.063 0.000 0.858 383 R HN 0.338 nan 8.270 nan 0.000 0.435 384 D N 0.739 121.120 120.400 -0.031 0.000 2.097 384 D HA -0.095 4.531 4.640 -0.022 0.000 0.197 384 D C 1.867 178.140 176.300 -0.045 0.000 0.984 384 D CA 1.446 55.429 54.000 -0.028 0.000 0.826 384 D CB -0.366 40.451 40.800 0.028 0.000 0.973 384 D HN 0.190 nan 8.370 nan 0.000 0.460 385 A N 1.055 123.868 122.820 -0.012 0.000 1.927 385 A HA -0.262 4.045 4.320 -0.022 0.000 0.220 385 A C 2.177 179.711 177.584 -0.083 0.000 1.185 385 A CA 2.072 54.098 52.037 -0.019 0.000 0.639 385 A CB -0.534 18.487 19.000 0.035 0.000 0.820 385 A HN 0.069 nan 8.150 nan 0.000 0.451 386 R N -0.496 119.917 120.500 -0.145 0.000 2.120 386 R HA -0.085 4.242 4.340 -0.022 0.000 0.234 386 R C 1.687 177.864 176.300 -0.204 0.000 1.123 386 R CA 1.529 57.517 56.100 -0.187 0.000 0.975 386 R CB -0.770 29.381 30.300 -0.248 0.000 0.866 386 R HN 0.492 nan 8.270 nan 0.000 0.446 387 I N 0.574 120.987 120.570 -0.262 0.000 2.493 387 I HA -0.176 3.981 4.170 -0.022 0.000 0.254 387 I C 1.708 177.541 176.117 -0.474 0.000 1.160 387 I CA 1.930 62.954 61.300 -0.460 0.000 1.445 387 I CB -0.616 36.978 38.000 -0.676 0.000 1.086 387 I HN 0.424 nan 8.210 nan 0.000 0.433 388 T N -2.533 111.896 114.554 -0.209 0.000 2.962 388 T HA -0.118 4.219 4.350 -0.022 0.000 0.270 388 T C 1.508 176.230 174.700 0.038 0.000 1.088 388 T CA 1.254 63.373 62.100 0.032 0.000 1.127 388 T CB -0.619 68.297 68.868 0.080 0.000 0.883 388 T HN 0.521 nan 8.240 nan 0.000 0.493 389 E N 0.249 120.425 120.200 -0.040 0.000 2.482 389 E HA 0.188 4.525 4.350 -0.022 0.000 0.196 389 E C 1.456 178.037 176.600 -0.032 0.000 1.047 389 E CA 0.412 56.795 56.400 -0.027 0.000 0.869 389 E CB -0.036 29.635 29.700 -0.048 0.000 0.836 389 E HN 0.623 nan 8.360 nan 0.000 0.520 390 I N -0.411 120.123 120.570 -0.060 0.000 3.393 390 I HA 0.020 4.176 4.170 -0.022 0.000 0.250 390 I C 1.191 177.327 176.117 0.032 0.000 1.122 390 I CA -0.275 60.980 61.300 -0.075 0.000 1.484 390 I CB 0.085 37.971 38.000 -0.190 0.000 1.468 390 I HN 0.022 nan 8.210 nan 0.000 0.461 391 Y N 1.635 121.885 120.300 -0.084 0.000 2.299 391 Y HA 0.228 4.763 4.550 -0.024 0.000 0.335 391 Y C 0.250 176.134 175.900 -0.028 0.000 1.287 391 Y CA -1.093 56.970 58.100 -0.061 0.000 1.424 391 Y CB 0.243 38.676 38.460 -0.046 0.000 1.326 391 Y HN 0.216 nan 8.280 nan 0.000 0.567 392 E N 0.396 120.651 120.200 0.092 0.000 2.586 392 E HA -0.186 4.150 4.350 -0.022 0.000 0.259 392 E C 0.251 176.864 176.600 0.022 0.000 1.107 392 E CA 0.899 57.292 56.400 -0.010 0.000 0.754 392 E CB -1.920 27.714 29.700 -0.110 0.000 1.335 392 E HN 1.314 nan 8.360 nan 0.000 0.411 393 G N 0.488 109.314 108.800 0.044 0.000 3.439 393 G HA2 -0.119 3.827 3.960 -0.022 0.000 0.686 393 G HA3 -0.119 3.827 3.960 -0.022 0.000 0.686 393 G C 0.229 175.149 174.900 0.033 0.000 1.075 393 G CA -0.109 45.009 45.100 0.030 0.000 0.926 393 G HN 0.589 nan 8.290 nan 0.000 0.485 394 T N 0.507 115.072 114.554 0.018 0.000 2.791 394 T HA 0.431 4.768 4.350 -0.022 0.000 0.323 394 T C 1.935 176.641 174.700 0.010 0.000 1.082 394 T CA 0.775 62.878 62.100 0.006 0.000 1.084 394 T CB 1.061 69.924 68.868 -0.009 0.000 0.992 394 T HN 1.169 nan 8.240 nan 0.000 0.547 395 S N 1.135 116.837 115.700 0.004 0.000 2.387 395 S HA -0.143 4.314 4.470 -0.022 0.000 0.230 395 S C 1.978 176.583 174.600 0.008 0.000 1.035 395 S CA 1.688 59.892 58.200 0.006 0.000 1.014 395 S CB -0.539 62.660 63.200 -0.002 0.000 0.836 395 S HN 0.833 nan 8.310 nan 0.000 0.466 396 E N 0.918 121.121 120.200 0.005 0.000 2.072 396 E HA -0.036 4.301 4.350 -0.022 0.000 0.191 396 E C 1.905 178.514 176.600 0.015 0.000 0.985 396 E CA 0.634 57.038 56.400 0.008 0.000 0.801 396 E CB -0.345 29.358 29.700 0.005 0.000 0.750 396 E HN 0.323 nan 8.360 nan 0.000 0.452 397 I N 1.109 121.690 120.570 0.017 0.000 2.226 397 I HA -0.260 3.896 4.170 -0.022 0.000 0.245 397 I C 2.076 178.208 176.117 0.026 0.000 1.100 397 I CA 1.298 62.612 61.300 0.024 0.000 1.374 397 I CB -0.631 37.385 38.000 0.025 0.000 1.057 397 I HN 0.068 nan 8.210 nan 0.000 0.413 398 Q N 0.310 120.123 119.800 0.022 0.000 2.061 398 Q HA -0.206 4.121 4.340 -0.022 0.000 0.204 398 Q C 2.437 178.454 176.000 0.028 0.000 0.984 398 Q CA 1.603 57.420 55.803 0.023 0.000 0.846 398 Q CB -0.647 28.103 28.738 0.020 0.000 0.902 398 Q HN 0.513 nan 8.270 nan 0.000 0.421 399 R N 0.183 120.697 120.500 0.024 0.000 2.091 399 R HA -0.079 4.248 4.340 -0.022 0.000 0.238 399 R C 2.546 178.865 176.300 0.032 0.000 1.136 399 R CA 1.016 57.131 56.100 0.025 0.000 0.959 399 R CB -0.441 29.869 30.300 0.017 0.000 0.856 399 R HN 0.232 nan 8.270 nan 0.000 0.437 400 L N 0.100 121.341 121.223 0.031 0.000 2.017 400 L HA -0.186 4.141 4.340 -0.022 0.000 0.208 400 L C 2.429 179.331 176.870 0.053 0.000 1.073 400 L CA 1.133 55.993 54.840 0.034 0.000 0.745 400 L CB -0.468 41.609 42.059 0.031 0.000 0.894 400 L HN 0.065 nan 8.230 nan 0.000 0.432 401 V N 0.264 120.218 119.914 0.067 0.000 2.295 401 V HA -0.304 3.803 4.120 -0.022 0.000 0.246 401 V C 2.325 178.524 176.094 0.174 0.000 1.049 401 V CA 1.879 64.250 62.300 0.118 0.000 1.024 401 V CB -0.283 31.591 31.823 0.086 0.000 0.648 401 V HN 0.291 nan 8.190 nan 0.000 0.447 402 I N 0.431 121.062 120.570 0.102 0.000 2.127 402 I HA -0.277 3.880 4.170 -0.022 0.000 0.241 402 I C 2.703 178.887 176.117 0.111 0.000 1.075 402 I CA 1.711 63.069 61.300 0.097 0.000 1.334 402 I CB -0.700 37.332 38.000 0.054 0.000 1.040 402 I HN 0.283 nan 8.210 nan 0.000 0.405 403 A N 0.953 123.817 122.820 0.074 0.000 1.917 403 A HA -0.189 4.118 4.320 -0.022 0.000 0.219 403 A C 2.449 180.063 177.584 0.050 0.000 1.182 403 A CA 2.137 54.206 52.037 0.053 0.000 0.633 403 A CB -1.620 17.396 19.000 0.027 0.000 0.819 403 A HN 0.498 nan 8.150 nan 0.000 0.448 404 G N -1.221 107.603 108.800 0.039 0.000 2.476 404 G HA2 -0.294 3.653 3.960 -0.022 0.000 0.218 404 G HA3 -0.294 3.653 3.960 -0.022 0.000 0.218 404 G C 1.410 176.272 174.900 -0.063 0.000 1.164 404 G CA 1.466 46.549 45.100 -0.028 0.000 0.768 404 G HN 0.712 nan 8.290 nan 0.000 0.560 405 H N -0.688 118.396 119.070 0.024 0.000 2.389 405 H HA 0.064 4.608 4.556 -0.021 0.000 0.299 405 H C 2.314 177.676 175.328 0.056 0.000 1.081 405 H CA 1.121 57.186 56.048 0.028 0.000 1.345 405 H CB -0.144 29.625 29.762 0.012 0.000 1.393 405 H HN 0.289 nan 8.280 nan 0.000 0.520 406 L N 0.326 121.656 121.223 0.179 0.000 1.989 406 L HA -0.165 4.162 4.340 -0.022 0.000 0.211 406 L C 1.856 178.868 176.870 0.237 0.000 1.071 406 L CA 1.548 56.505 54.840 0.195 0.000 0.749 406 L CB -0.581 41.575 42.059 0.162 0.000 0.890 406 L HN 0.252 nan 8.230 nan 0.000 0.431 407 L N -0.878 120.425 121.223 0.133 0.000 2.083 407 L HA -0.210 4.117 4.340 -0.022 0.000 0.209 407 L C 2.784 179.728 176.870 0.123 0.000 1.083 407 L CA 1.319 56.222 54.840 0.106 0.000 0.752 407 L CB -0.560 41.511 42.059 0.021 0.000 0.899 407 L HN 0.248 nan 8.230 nan 0.000 0.433 408 R N -0.209 120.331 120.500 0.066 0.000 2.096 408 R HA -0.144 4.183 4.340 -0.022 0.000 0.235 408 R C 2.652 178.990 176.300 0.064 0.000 1.127 408 R CA 1.569 57.691 56.100 0.037 0.000 0.968 408 R CB -0.432 29.849 30.300 -0.032 0.000 0.861 408 R HN 0.496 nan 8.270 nan 0.000 0.440 409 S N 0.005 115.758 115.700 0.089 0.000 2.383 409 S HA -0.193 4.264 4.470 -0.022 0.000 0.229 409 S C 1.753 176.346 174.600 -0.011 0.000 1.030 409 S CA 1.054 59.271 58.200 0.030 0.000 1.002 409 S CB -0.436 62.767 63.200 0.005 0.000 0.829 409 S HN 0.365 nan 8.310 nan 0.000 0.467 410 Y N 1.911 122.217 120.300 0.011 0.000 2.516 410 Y HA 0.319 4.855 4.550 -0.022 0.000 0.291 410 Y C 1.812 177.714 175.900 0.003 0.000 1.131 410 Y CA 0.102 58.206 58.100 0.007 0.000 1.281 410 Y CB 0.028 38.491 38.460 0.006 0.000 1.013 410 Y HN 0.194 nan 8.280 nan 0.000 0.554 411 R N 0.000 120.581 120.500 0.135 0.000 2.786 411 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 411 R CA 0.000 56.143 56.100 0.072 0.000 0.921 411 R CB 0.000 30.330 30.300 0.050 0.000 0.687 411 R HN 0.000 nan 8.270 nan 0.000 0.535