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_A 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 AAVVFASTDR ALQNKSISAF 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 GHLLRSYRS 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 0.000 176.851 176.870 -0.032 0.000 1.165 34 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 34 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 35 P HA 0.131 nan 4.420 nan 0.000 0.267 35 P C 0.748 178.088 177.300 0.067 0.000 1.195 35 P CA 0.561 63.690 63.100 0.048 0.000 0.773 35 P CB 0.628 32.427 31.700 0.164 0.000 0.837 36 E N 0.614 120.839 120.200 0.043 0.000 2.077 36 E HA -0.220 4.165 4.350 0.057 0.000 0.193 36 E C 1.744 178.355 176.600 0.017 0.000 0.989 36 E CA 2.175 58.591 56.400 0.026 0.000 0.800 36 E CB -1.844 27.864 29.700 0.013 0.000 0.746 36 E HN 0.768 nan 8.360 nan 0.000 0.452 37 T N -1.303 113.255 114.554 0.007 0.000 2.684 37 T HA -0.236 4.148 4.350 0.057 0.000 0.267 37 T C 1.963 176.586 174.700 -0.128 0.000 1.036 37 T CA 1.707 63.764 62.100 -0.073 0.000 1.148 37 T CB -0.630 68.161 68.868 -0.128 0.000 0.863 37 T HN 0.681 nan 8.240 nan 0.000 0.436 38 H N 1.454 120.486 119.070 -0.064 0.000 2.423 38 H HA 0.175 4.765 4.556 0.057 0.000 0.297 38 H C 3.084 178.376 175.328 -0.060 0.000 1.075 38 H CA 1.671 57.667 56.048 -0.086 0.000 1.342 38 H CB -0.698 28.975 29.762 -0.149 0.000 1.395 38 H HN 0.645 nan 8.280 nan 0.000 0.530 39 Q N 0.521 120.360 119.800 0.065 0.000 2.079 39 Q HA -0.096 4.278 4.340 0.057 0.000 0.200 39 Q C 2.682 178.696 176.000 0.023 0.000 0.974 39 Q CA 2.278 58.106 55.803 0.042 0.000 0.840 39 Q CB -1.339 27.421 28.738 0.036 0.000 0.898 39 Q HN 0.642 nan 8.270 nan 0.000 0.430 40 M N 0.245 119.847 119.600 0.003 0.000 2.067 40 M HA 0.171 4.685 4.480 0.057 0.000 0.260 40 M C 2.589 178.884 176.300 -0.009 0.000 1.069 40 M CA 2.250 57.546 55.300 -0.006 0.000 1.117 40 M CB -1.360 31.227 32.600 -0.022 0.000 1.334 40 M HN 0.676 nan 8.290 nan 0.000 0.407 41 L N 0.308 121.510 121.223 -0.035 0.000 2.013 41 L HA -0.186 4.189 4.340 0.057 0.000 0.212 41 L C 2.484 179.355 176.870 0.002 0.000 1.073 41 L CA 2.541 57.358 54.840 -0.038 0.000 0.753 41 L CB -0.768 41.238 42.059 -0.089 0.000 0.890 41 L HN 0.618 nan 8.230 nan 0.000 0.432 42 L N -1.109 120.128 121.223 0.022 0.000 2.042 42 L HA -0.279 4.096 4.340 0.057 0.000 0.210 42 L C 2.592 179.496 176.870 0.056 0.000 1.076 42 L CA 1.817 56.688 54.840 0.051 0.000 0.749 42 L CB -0.315 41.786 42.059 0.069 0.000 0.893 42 L HN 0.446 nan 8.230 nan 0.000 0.432 43 Q N -0.638 119.190 119.800 0.046 0.000 2.119 43 Q HA -0.159 4.215 4.340 0.057 0.000 0.201 43 Q C 1.996 178.030 176.000 0.058 0.000 0.972 43 Q CA 2.422 58.255 55.803 0.049 0.000 0.847 43 Q CB -0.414 28.346 28.738 0.036 0.000 0.903 43 Q HN 0.493 nan 8.270 nan 0.000 0.433 44 T N -0.507 114.075 114.554 0.047 0.000 2.652 44 T HA -0.195 4.190 4.350 0.057 0.000 0.267 44 T C 1.912 176.672 174.700 0.100 0.000 1.039 44 T CA 1.567 63.701 62.100 0.057 0.000 1.153 44 T CB -0.684 68.197 68.868 0.020 0.000 0.863 44 T HN 0.396 nan 8.240 nan 0.000 0.428 45 C N 0.828 120.176 119.300 0.081 0.000 2.457 45 C HA 0.087 4.581 4.460 0.057 0.000 0.278 45 C C 2.830 177.929 174.990 0.181 0.000 1.309 45 C CA 0.128 59.216 59.018 0.116 0.000 1.735 45 C CB -0.980 26.798 27.740 0.063 0.000 1.992 45 C HN 0.527 nan 8.230 nan 0.000 0.493 46 R N 1.225 121.808 120.500 0.140 0.000 2.073 46 R HA -0.145 4.229 4.340 0.057 0.000 0.234 46 R C 1.675 178.066 176.300 0.151 0.000 1.134 46 R CA 1.968 58.156 56.100 0.147 0.000 0.952 46 R CB -0.343 30.018 30.300 0.102 0.000 0.850 46 R HN 0.463 nan 8.270 nan 0.000 0.433 47 D N -0.107 120.370 120.400 0.129 0.000 2.097 47 D HA -0.191 4.483 4.640 0.057 0.000 0.195 47 D C 1.590 177.972 176.300 0.136 0.000 0.989 47 D CA 1.114 55.178 54.000 0.107 0.000 0.827 47 D CB -0.401 40.453 40.800 0.090 0.000 0.966 47 D HN 0.184 nan 8.370 nan 0.000 0.456 48 F N 1.738 121.717 119.950 0.050 0.000 2.091 48 F HA -0.241 4.321 4.527 0.057 0.000 0.299 48 F C 2.232 178.080 175.800 0.080 0.000 1.103 48 F CA 1.829 59.860 58.000 0.051 0.000 1.228 48 F CB -0.247 38.775 39.000 0.036 0.000 0.984 48 F HN -0.055 nan 8.300 nan 0.000 0.477 49 A N -0.180 122.791 122.820 0.252 0.000 1.877 49 A HA -0.214 4.140 4.320 0.057 0.000 0.216 49 A C 2.092 179.852 177.584 0.294 0.000 1.186 49 A CA 1.929 54.097 52.037 0.219 0.000 0.620 49 A CB -0.954 18.220 19.000 0.289 0.000 0.822 49 A HN 0.535 nan 8.150 nan 0.000 0.443 50 E N -0.628 119.726 120.200 0.257 0.000 2.051 50 E HA -0.194 4.190 4.350 0.057 0.000 0.192 50 E C 2.139 178.766 176.600 0.045 0.000 0.991 50 E CA 1.536 58.017 56.400 0.134 0.000 0.799 50 E CB -0.096 29.580 29.700 -0.040 0.000 0.748 50 E HN 0.644 nan 8.360 nan 0.000 0.449 51 K N 0.211 120.589 120.400 -0.036 0.000 2.103 51 K HA -0.137 4.217 4.320 0.057 0.000 0.204 51 K C 1.465 177.957 176.600 -0.180 0.000 1.052 51 K CA 1.201 57.427 56.287 -0.101 0.000 0.945 51 K CB 0.333 32.767 32.500 -0.109 0.000 0.722 51 K HN -0.008 nan 8.250 nan 0.000 0.443 52 E N -0.489 119.501 120.200 -0.350 0.000 2.434 52 E HA 0.068 4.452 4.350 0.057 0.000 0.207 52 E C 1.816 178.264 176.600 -0.254 0.000 0.929 52 E CA 0.196 56.335 56.400 -0.436 0.000 1.001 52 E CB 0.590 29.676 29.700 -1.022 0.000 1.016 52 E HN 0.277 nan 8.360 nan 0.000 0.502 53 L N -0.811 120.314 121.223 -0.163 0.000 2.435 53 L HA 0.178 4.552 4.340 0.057 0.000 0.195 53 L C 2.177 178.996 176.870 -0.085 0.000 1.072 53 L CA 0.204 54.975 54.840 -0.114 0.000 0.833 53 L CB -0.439 41.554 42.059 -0.110 0.000 1.081 53 L HN -0.057 nan 8.230 nan 0.000 0.485 54 F N 1.533 121.455 119.950 -0.047 0.000 2.085 54 F HA -0.197 4.364 4.527 0.057 0.000 0.299 54 F C -0.232 175.551 175.800 -0.029 0.000 1.096 54 F CA 2.035 60.023 58.000 -0.021 0.000 1.227 54 F CB -1.738 37.253 39.000 -0.014 0.000 0.983 54 F HN 0.174 nan 8.300 nan 0.000 0.482 55 P HA -0.051 nan 4.420 nan 0.000 0.233 55 P C 1.222 178.530 177.300 0.013 0.000 1.167 55 P CA 1.202 64.336 63.100 0.056 0.000 0.770 55 P CB -0.299 31.415 31.700 0.023 0.000 0.837 56 I N -5.935 114.628 120.570 -0.012 0.000 4.057 56 I HA 0.372 4.576 4.170 0.057 0.000 0.334 56 I C 1.804 177.897 176.117 -0.039 0.000 1.308 56 I CA 0.037 61.319 61.300 -0.029 0.000 1.125 56 I CB -0.445 37.528 38.000 -0.045 0.000 1.034 56 I HN -0.266 nan 8.210 nan 0.000 0.401 57 A N 2.051 124.842 122.820 -0.049 0.000 1.902 57 A HA 0.009 4.363 4.320 0.057 0.000 0.217 57 A C 2.594 180.143 177.584 -0.058 0.000 1.181 57 A CA 1.929 53.924 52.037 -0.070 0.000 0.623 57 A CB -0.863 18.075 19.000 -0.103 0.000 0.818 57 A HN 0.551 nan 8.150 nan 0.000 0.443 58 A N -0.894 121.902 122.820 -0.041 0.000 1.908 58 A HA -0.255 4.100 4.320 0.057 0.000 0.218 58 A C 2.222 179.784 177.584 -0.036 0.000 1.181 58 A CA 1.907 53.918 52.037 -0.043 0.000 0.627 58 A CB -0.600 18.383 19.000 -0.028 0.000 0.818 58 A HN 0.663 nan 8.150 nan 0.000 0.445 59 Q N -0.484 119.301 119.800 -0.025 0.000 2.079 59 Q HA -0.101 4.273 4.340 0.057 0.000 0.200 59 Q C 2.028 178.019 176.000 -0.015 0.000 0.974 59 Q CA 1.649 57.443 55.803 -0.015 0.000 0.840 59 Q CB -0.174 28.559 28.738 -0.008 0.000 0.898 59 Q HN 0.403 nan 8.270 nan 0.000 0.430 60 V N 1.437 121.333 119.914 -0.029 0.000 2.332 60 V HA -0.286 3.868 4.120 0.057 0.000 0.248 60 V C 1.910 177.973 176.094 -0.052 0.000 1.055 60 V CA 2.313 64.594 62.300 -0.033 0.000 1.038 60 V CB -0.620 31.171 31.823 -0.053 0.000 0.651 60 V HN 0.536 nan 8.190 nan 0.000 0.450 61 D N -0.223 120.131 120.400 -0.076 0.000 2.103 61 D HA -0.216 4.458 4.640 0.057 0.000 0.199 61 D C 2.229 178.449 176.300 -0.134 0.000 0.978 61 D CA 1.601 55.526 54.000 -0.126 0.000 0.829 61 D CB -0.205 40.529 40.800 -0.109 0.000 0.981 61 D HN 0.363 nan 8.370 nan 0.000 0.464 62 K N -0.064 120.303 120.400 -0.056 0.000 2.057 62 K HA -0.125 4.229 4.320 0.057 0.000 0.207 62 K C 1.413 178.067 176.600 0.090 0.000 1.049 62 K CA 1.375 57.660 56.287 -0.004 0.000 0.931 62 K CB 0.053 32.553 32.500 -0.001 0.000 0.714 62 K HN 0.185 nan 8.250 nan 0.000 0.440 63 E N -0.987 119.269 120.200 0.094 0.000 2.498 63 E HA 0.022 4.406 4.350 0.057 0.000 0.203 63 E C -0.848 175.907 176.600 0.257 0.000 1.013 63 E CA -0.068 56.424 56.400 0.153 0.000 0.927 63 E CB 0.445 30.187 29.700 0.069 0.000 1.012 63 E HN 0.369 nan 8.360 nan 0.000 0.482 64 H N -0.474 118.594 119.070 -0.003 0.000 2.770 64 H HA -0.172 4.418 4.556 0.057 0.000 0.309 64 H C -0.841 174.503 175.328 0.027 0.000 1.206 64 H CA 0.282 56.334 56.048 0.007 0.000 1.147 64 H CB -1.800 27.955 29.762 -0.012 0.000 1.422 64 H HN 0.081 nan 8.280 nan 0.000 0.420 65 L N 0.578 121.869 121.223 0.114 0.000 2.264 65 L HA 0.384 4.759 4.340 0.057 0.000 0.289 65 L C -0.180 176.766 176.870 0.127 0.000 1.044 65 L CA -0.722 54.184 54.840 0.110 0.000 0.807 65 L CB 0.235 42.333 42.059 0.064 0.000 1.192 65 L HN 0.235 nan 8.230 nan 0.000 0.425 66 F N 8.339 128.312 119.950 0.039 0.000 2.543 66 F HA 0.406 4.967 4.527 0.057 0.000 0.375 66 F C -1.629 174.198 175.800 0.045 0.000 1.075 66 F CA -1.689 56.340 58.000 0.049 0.000 1.225 66 F CB 0.483 39.521 39.000 0.062 0.000 1.099 66 F HN 0.481 nan 8.300 nan 0.000 0.561 67 P HA 0.208 nan 4.420 nan 0.000 0.225 67 P C -0.035 177.011 177.300 -0.424 0.000 1.830 67 P CA 0.055 62.928 63.100 -0.378 0.000 1.051 67 P CB 0.516 32.048 31.700 -0.279 0.000 1.929 68 A N 2.783 125.488 122.820 -0.191 0.000 1.902 68 A HA -0.072 4.282 4.320 0.057 0.000 0.217 68 A C 2.222 179.835 177.584 0.048 0.000 1.181 68 A CA 1.838 53.913 52.037 0.065 0.000 0.623 68 A CB -1.187 18.015 19.000 0.336 0.000 0.818 68 A HN 0.382 nan 8.150 nan 0.000 0.443 69 A N -0.902 121.939 122.820 0.034 0.000 1.902 69 A HA -0.196 4.159 4.320 0.057 0.000 0.217 69 A C 2.099 179.717 177.584 0.056 0.000 1.181 69 A CA 1.997 54.061 52.037 0.044 0.000 0.623 69 A CB -0.512 18.507 19.000 0.033 0.000 0.818 69 A HN 0.531 nan 8.150 nan 0.000 0.443 70 Q N -0.472 119.348 119.800 0.033 0.000 2.079 70 Q HA -0.050 4.325 4.340 0.057 0.000 0.200 70 Q C 2.085 178.167 176.000 0.138 0.000 0.974 70 Q CA 1.570 57.441 55.803 0.113 0.000 0.840 70 Q CB -0.653 28.117 28.738 0.053 0.000 0.898 70 Q HN 0.423 nan 8.270 nan 0.000 0.430 71 V N 1.018 120.945 119.914 0.021 0.000 2.332 71 V HA -0.299 3.855 4.120 0.057 0.000 0.248 71 V C 2.192 178.317 176.094 0.051 0.000 1.055 71 V CA 1.977 64.290 62.300 0.021 0.000 1.038 71 V CB -0.556 31.263 31.823 -0.007 0.000 0.651 71 V HN 0.298 nan 8.190 nan 0.000 0.450 72 K N 0.908 121.347 120.400 0.065 0.000 2.032 72 K HA -0.192 4.162 4.320 0.057 0.000 0.209 72 K C 2.074 178.703 176.600 0.048 0.000 1.048 72 K CA 1.751 58.072 56.287 0.057 0.000 0.927 72 K CB -0.389 32.147 32.500 0.061 0.000 0.712 72 K HN 0.377 nan 8.250 nan 0.000 0.441 73 K N -0.099 120.354 120.400 0.088 0.000 2.032 73 K HA -0.141 4.213 4.320 0.057 0.000 0.209 73 K C 2.267 178.846 176.600 -0.035 0.000 1.048 73 K CA 2.189 58.539 56.287 0.106 0.000 0.927 73 K CB -0.252 32.424 32.500 0.294 0.000 0.712 73 K HN 0.195 nan 8.250 nan 0.000 0.441 74 M N 0.054 119.586 119.600 -0.112 0.000 2.106 74 M HA -0.167 4.347 4.480 0.057 0.000 0.259 74 M C 2.328 178.543 176.300 -0.142 0.000 1.068 74 M CA 1.858 56.985 55.300 -0.289 0.000 1.100 74 M CB -0.679 31.802 32.600 -0.198 0.000 1.351 74 M HN 0.374 nan 8.290 nan 0.000 0.404 75 G N -0.231 108.537 108.800 -0.054 0.000 2.446 75 G HA2 -0.182 3.812 3.960 0.057 0.000 0.217 75 G HA3 -0.182 3.812 3.960 0.057 0.000 0.217 75 G C 1.517 176.398 174.900 -0.031 0.000 1.168 75 G CA 1.035 46.122 45.100 -0.022 0.000 0.771 75 G HN 0.580 nan 8.290 nan 0.000 0.551 76 G N 0.639 109.420 108.800 -0.031 0.000 2.432 76 G HA2 -0.093 3.902 3.960 0.057 0.000 0.219 76 G HA3 -0.093 3.902 3.960 0.057 0.000 0.219 76 G C 1.649 176.522 174.900 -0.045 0.000 1.135 76 G CA 0.561 45.646 45.100 -0.025 0.000 0.767 76 G HN 0.445 nan 8.290 nan 0.000 0.550 77 L N 0.114 121.284 121.223 -0.089 0.000 2.599 77 L HA 0.257 4.631 4.340 0.057 0.000 0.230 77 L C 2.139 178.955 176.870 -0.090 0.000 1.141 77 L CA 0.500 55.275 54.840 -0.108 0.000 0.877 77 L CB 0.057 41.995 42.059 -0.201 0.000 1.009 77 L HN 0.383 nan 8.230 nan 0.000 0.447 78 G N -0.242 108.516 108.800 -0.070 0.000 2.175 78 G HA2 -0.285 3.709 3.960 0.057 0.000 0.244 78 G HA3 -0.285 3.709 3.960 0.057 0.000 0.244 78 G C 0.841 175.712 174.900 -0.050 0.000 0.982 78 G CA 0.266 45.336 45.100 -0.049 0.000 0.641 78 G HN 0.276 nan 8.290 nan 0.000 0.527 79 L N 0.052 121.230 121.223 -0.075 0.000 2.275 79 L HA 0.146 4.520 4.340 0.057 0.000 0.215 79 L C 2.618 179.484 176.870 -0.007 0.000 1.119 79 L CA 1.031 55.837 54.840 -0.057 0.000 0.790 79 L CB -0.282 41.705 42.059 -0.120 0.000 0.919 79 L HN 0.334 nan 8.230 nan 0.000 0.443 80 L N -0.540 120.681 121.223 -0.002 0.000 2.558 80 L HA 0.125 4.499 4.340 0.057 0.000 0.225 80 L C 1.095 177.984 176.870 0.033 0.000 1.128 80 L CA 0.067 54.928 54.840 0.036 0.000 0.868 80 L CB -0.109 41.985 42.059 0.058 0.000 1.006 80 L HN 0.162 nan 8.230 nan 0.000 0.454 81 A N -0.879 121.942 122.820 0.002 0.000 3.234 81 A HA 0.378 4.733 4.320 0.057 0.000 0.247 81 A C 1.157 178.717 177.584 -0.042 0.000 0.938 81 A CA -0.399 51.635 52.037 -0.005 0.000 1.039 81 A CB 0.178 19.201 19.000 0.038 0.000 1.197 81 A HN 0.070 nan 8.150 nan 0.000 0.498 82 M N -0.745 118.800 119.600 -0.092 0.000 2.175 82 M HA -0.069 4.445 4.480 0.057 0.000 0.264 82 M C 1.238 177.498 176.300 -0.065 0.000 1.063 82 M CA 1.665 56.917 55.300 -0.080 0.000 1.119 82 M CB -0.247 32.307 32.600 -0.077 0.000 1.377 82 M HN 0.569 nan 8.290 nan 0.000 0.415 83 D N 0.288 120.640 120.400 -0.081 0.000 2.339 83 D HA 0.089 4.764 4.640 0.057 0.000 0.217 83 D C -0.234 176.063 176.300 -0.004 0.000 1.050 83 D CA 0.077 54.077 54.000 0.001 0.000 0.856 83 D CB 0.486 41.355 40.800 0.116 0.000 0.922 83 D HN -0.076 nan 8.370 nan 0.000 0.518 84 V N 2.245 122.149 119.914 -0.016 0.000 2.583 84 V HA 0.276 4.430 4.120 0.057 0.000 0.287 84 V C -1.930 174.162 176.094 -0.003 0.000 1.051 84 V CA -1.561 60.737 62.300 -0.004 0.000 1.010 84 V CB 1.270 33.100 31.823 0.013 0.000 0.988 84 V HN 0.083 nan 8.190 nan 0.000 0.478 85 P HA 0.097 nan 4.420 nan 0.000 0.267 85 P C 0.763 178.064 177.300 0.001 0.000 1.200 85 P CA 0.005 63.103 63.100 -0.004 0.000 0.772 85 P CB 0.623 32.321 31.700 -0.004 0.000 0.855 86 E N 1.303 121.502 120.200 -0.003 0.000 2.118 86 E HA -0.260 4.125 4.350 0.057 0.000 0.195 86 E C 1.565 178.168 176.600 0.005 0.000 0.992 86 E CA 1.104 57.504 56.400 -0.001 0.000 0.804 86 E CB -0.048 29.648 29.700 -0.006 0.000 0.741 86 E HN 0.639 nan 8.360 nan 0.000 0.458 87 E N 0.607 120.810 120.200 0.005 0.000 2.265 87 E HA -0.158 4.226 4.350 0.057 0.000 0.196 87 E C 1.442 178.052 176.600 0.016 0.000 0.996 87 E CA 0.520 56.925 56.400 0.009 0.000 0.832 87 E CB 0.134 29.837 29.700 0.006 0.000 0.756 87 E HN 0.240 nan 8.360 nan 0.000 0.491 88 L N -0.756 120.479 121.223 0.021 0.000 2.700 88 L HA 0.282 4.656 4.340 0.057 0.000 0.234 88 L C 1.163 178.059 176.870 0.042 0.000 1.156 88 L CA 0.347 55.208 54.840 0.035 0.000 0.946 88 L CB 0.733 42.815 42.059 0.038 0.000 1.216 88 L HN 0.335 nan 8.230 nan 0.000 0.493 89 G N -0.359 108.459 108.800 0.030 0.000 2.157 89 G HA2 -0.214 3.780 3.960 0.057 0.000 0.239 89 G HA3 -0.214 3.780 3.960 0.057 0.000 0.239 89 G C 0.524 175.439 174.900 0.026 0.000 0.982 89 G CA -0.186 44.931 45.100 0.029 0.000 0.650 89 G HN 0.493 nan 8.290 nan 0.000 0.527 90 G N -1.034 107.779 108.800 0.021 0.000 2.557 90 G HA2 0.687 4.681 3.960 0.057 0.000 0.292 90 G HA3 0.687 4.681 3.960 0.057 0.000 0.292 90 G C 1.233 176.131 174.900 -0.005 0.000 1.237 90 G CA 0.530 45.637 45.100 0.011 0.000 0.978 90 G HN 1.228 nan 8.290 nan 0.000 0.498 91 A N -1.395 121.416 122.820 -0.016 0.000 2.119 91 A HA 0.387 4.742 4.320 0.057 0.000 0.217 91 A C 2.093 179.659 177.584 -0.030 0.000 1.153 91 A CA 1.584 53.605 52.037 -0.028 0.000 0.692 91 A CB -0.713 18.264 19.000 -0.039 0.000 0.799 91 A HN 2.402 nan 8.150 nan 0.000 0.458 92 G N -1.310 107.476 108.800 -0.022 0.000 2.198 92 G HA2 -0.241 3.753 3.960 0.057 0.000 0.260 92 G HA3 -0.241 3.753 3.960 0.057 0.000 0.260 92 G C 0.223 175.107 174.900 -0.025 0.000 1.025 92 G CA 0.775 45.862 45.100 -0.020 0.000 0.769 92 G HN 0.460 nan 8.290 nan 0.000 0.507 93 L N -0.825 120.382 121.223 -0.028 0.000 2.902 93 L HA 0.810 5.185 4.340 0.057 0.000 0.229 93 L C 0.667 177.545 176.870 0.014 0.000 1.324 93 L CA -0.531 54.292 54.840 -0.029 0.000 1.230 93 L CB 0.357 42.381 42.059 -0.058 0.000 2.134 93 L HN 0.325 nan 8.230 nan 0.000 0.567 94 D N -3.388 117.041 120.400 0.049 0.000 2.636 94 D HA 0.157 4.831 4.640 0.057 0.000 0.275 94 D C 0.215 176.615 176.300 0.167 0.000 1.130 94 D CA -0.580 53.487 54.000 0.112 0.000 1.031 94 D CB 0.616 41.474 40.800 0.098 0.000 1.451 94 D HN 0.382 nan 8.370 nan 0.000 0.505 95 Y N -0.860 119.441 120.300 0.001 0.000 2.373 95 Y HA -0.044 4.541 4.550 0.057 0.000 0.293 95 Y C 2.110 178.035 175.900 0.042 0.000 1.129 95 Y CA 0.421 58.557 58.100 0.059 0.000 1.226 95 Y CB 0.145 38.587 38.460 -0.030 0.000 1.000 95 Y HN 0.303 nan 8.280 nan 0.000 0.549 96 L N 0.121 121.382 121.223 0.062 0.000 2.046 96 L HA -0.169 4.205 4.340 0.057 0.000 0.208 96 L C 2.380 179.208 176.870 -0.069 0.000 1.077 96 L CA 2.031 56.798 54.840 -0.123 0.000 0.747 96 L CB -1.042 40.836 42.059 -0.302 0.000 0.896 96 L HN 0.126 nan 8.230 nan 0.000 0.432 97 A N -1.292 121.597 122.820 0.114 0.000 1.902 97 A HA -0.297 4.057 4.320 0.057 0.000 0.217 97 A C 2.314 179.916 177.584 0.031 0.000 1.181 97 A CA 1.867 53.964 52.037 0.099 0.000 0.623 97 A CB -1.246 17.753 19.000 -0.003 0.000 0.818 97 A HN 0.645 nan 8.150 nan 0.000 0.443 98 Y N 0.814 121.022 120.300 -0.152 0.000 2.181 98 Y HA -0.095 4.489 4.550 0.058 0.000 0.288 98 Y C 2.602 178.400 175.900 -0.171 0.000 1.146 98 Y CA 1.120 59.077 58.100 -0.239 0.000 1.164 98 Y CB -0.804 37.339 38.460 -0.528 0.000 0.982 98 Y HN 0.299 nan 8.280 nan 0.000 0.515 99 A N 0.439 123.098 122.820 -0.267 0.000 1.902 99 A HA -0.169 4.185 4.320 0.057 0.000 0.217 99 A C 2.354 179.906 177.584 -0.054 0.000 1.181 99 A CA 2.045 53.950 52.037 -0.220 0.000 0.623 99 A CB -1.173 17.821 19.000 -0.010 0.000 0.818 99 A HN 0.553 nan 8.150 nan 0.000 0.443 100 I N -0.225 120.341 120.570 -0.007 0.000 2.142 100 I HA -0.291 3.913 4.170 0.057 0.000 0.240 100 I C 3.006 179.139 176.117 0.027 0.000 1.078 100 I CA 1.187 62.527 61.300 0.066 0.000 1.343 100 I CB -0.370 37.640 38.000 0.017 0.000 1.046 100 I HN 0.349 nan 8.210 nan 0.000 0.405 101 A N 0.432 123.242 122.820 -0.016 0.000 1.883 101 A HA -0.241 4.113 4.320 0.057 0.000 0.217 101 A C 2.364 179.922 177.584 -0.042 0.000 1.186 101 A CA 1.627 53.653 52.037 -0.017 0.000 0.624 101 A CB -0.558 18.436 19.000 -0.010 0.000 0.822 101 A HN 0.304 nan 8.150 nan 0.000 0.444 102 M N -0.587 118.929 119.600 -0.140 0.000 2.149 102 M HA -0.172 4.342 4.480 0.057 0.000 0.261 102 M C 2.063 178.314 176.300 -0.081 0.000 1.064 102 M CA 1.983 57.179 55.300 -0.172 0.000 1.102 102 M CB -1.182 31.175 32.600 -0.404 0.000 1.369 102 M HN 0.723 nan 8.290 nan 0.000 0.408 103 E N -0.142 120.031 120.200 -0.044 0.000 2.072 103 E HA -0.188 4.196 4.350 0.057 0.000 0.191 103 E C 1.730 178.344 176.600 0.024 0.000 0.985 103 E CA 0.949 57.349 56.400 -0.000 0.000 0.801 103 E CB 0.226 29.953 29.700 0.045 0.000 0.750 103 E HN 0.345 nan 8.360 nan 0.000 0.452 104 E N 0.704 120.933 120.200 0.047 0.000 2.077 104 E HA -0.172 4.212 4.350 0.057 0.000 0.193 104 E C 2.174 178.821 176.600 0.078 0.000 0.989 104 E CA 0.589 57.037 56.400 0.080 0.000 0.800 104 E CB -0.156 29.601 29.700 0.095 0.000 0.746 104 E HN 0.367 nan 8.360 nan 0.000 0.452 105 I N 1.213 121.815 120.570 0.053 0.000 2.179 105 I HA -0.195 4.009 4.170 0.057 0.000 0.242 105 I C 2.188 178.305 176.117 -0.001 0.000 1.088 105 I CA 1.163 62.496 61.300 0.056 0.000 1.357 105 I CB -1.257 36.769 38.000 0.043 0.000 1.051 105 I HN -0.047 nan 8.210 nan 0.000 0.409 106 S N 0.099 115.789 115.700 -0.017 0.000 2.423 106 S HA -0.142 4.362 4.470 0.057 0.000 0.231 106 S C 2.042 176.594 174.600 -0.079 0.000 1.014 106 S CA 0.704 58.881 58.200 -0.039 0.000 0.965 106 S CB -0.300 62.885 63.200 -0.025 0.000 0.785 106 S HN 0.367 nan 8.310 nan 0.000 0.495 107 R N 1.100 121.562 120.500 -0.065 0.000 2.091 107 R HA -0.121 4.253 4.340 0.057 0.000 0.238 107 R C 2.325 178.424 176.300 -0.335 0.000 1.136 107 R CA 1.620 57.671 56.100 -0.082 0.000 0.959 107 R CB -0.615 29.720 30.300 0.059 0.000 0.856 107 R HN 0.454 nan 8.270 nan 0.000 0.437 108 G N -0.536 107.998 108.800 -0.442 0.000 2.395 108 G HA2 -0.137 3.857 3.960 0.057 0.000 0.214 108 G HA3 -0.137 3.857 3.960 0.057 0.000 0.214 108 G C -0.064 174.495 174.900 -0.569 0.000 1.177 108 G CA 0.702 45.226 45.100 -0.961 0.000 0.794 108 G HN 0.427 nan 8.290 nan 0.000 0.532 109 C N -0.084 119.060 119.300 -0.261 0.000 2.599 109 C HA 0.716 5.210 4.460 0.057 0.000 0.354 109 C C 1.568 176.515 174.990 -0.073 0.000 1.092 109 C CA -0.285 58.643 59.018 -0.150 0.000 1.280 109 C CB 0.566 28.234 27.740 -0.120 0.000 1.829 109 C HN 0.565 nan 8.230 nan 0.000 0.454 110 A N 3.700 126.494 122.820 -0.043 0.000 1.933 110 A HA -0.042 4.313 4.320 0.057 0.000 0.218 110 A C 2.193 179.790 177.584 0.022 0.000 1.175 110 A CA 2.481 54.517 52.037 -0.002 0.000 0.628 110 A CB -0.483 18.526 19.000 0.015 0.000 0.814 110 A HN 0.946 nan 8.150 nan 0.000 0.444 111 S N -0.461 115.243 115.700 0.007 0.000 2.356 111 S HA -0.129 4.375 4.470 0.057 0.000 0.223 111 S C 2.047 176.662 174.600 0.024 0.000 1.032 111 S CA 1.766 59.984 58.200 0.029 0.000 1.005 111 S CB -0.622 62.583 63.200 0.007 0.000 0.867 111 S HN 0.685 nan 8.310 nan 0.000 0.449 112 T N 1.625 116.169 114.554 -0.017 0.000 2.759 112 T HA -0.083 4.301 4.350 0.057 0.000 0.269 112 T C 1.996 176.711 174.700 0.024 0.000 1.042 112 T CA 1.347 63.438 62.100 -0.016 0.000 1.140 112 T CB -0.807 68.053 68.868 -0.015 0.000 0.864 112 T HN 0.560 nan 8.240 nan 0.000 0.455 113 G N 0.545 109.360 108.800 0.024 0.000 2.421 113 G HA2 -0.168 3.826 3.960 0.057 0.000 0.216 113 G HA3 -0.168 3.826 3.960 0.057 0.000 0.216 113 G C 1.713 176.647 174.900 0.057 0.000 1.171 113 G CA 0.801 45.920 45.100 0.031 0.000 0.775 113 G HN 0.440 nan 8.290 nan 0.000 0.543 114 V N 0.858 120.823 119.914 0.085 0.000 2.515 114 V HA -0.060 4.095 4.120 0.057 0.000 0.250 114 V C 2.756 178.915 176.094 0.109 0.000 1.058 114 V CA 1.456 63.817 62.300 0.101 0.000 1.064 114 V CB -0.275 31.655 31.823 0.179 0.000 0.675 114 V HN 0.447 nan 8.190 nan 0.000 0.461 115 I N -0.373 120.272 120.570 0.125 0.000 2.179 115 I HA -0.308 3.896 4.170 0.057 0.000 0.242 115 I C 2.530 178.733 176.117 0.143 0.000 1.088 115 I CA 2.498 63.896 61.300 0.163 0.000 1.357 115 I CB -0.371 37.732 38.000 0.171 0.000 1.051 115 I HN 0.380 nan 8.210 nan 0.000 0.409 116 M N -0.171 119.497 119.600 0.113 0.000 2.132 116 M HA -0.215 4.299 4.480 0.057 0.000 0.263 116 M C 2.474 178.870 176.300 0.160 0.000 1.065 116 M CA 1.903 57.275 55.300 0.120 0.000 1.122 116 M CB -0.074 32.582 32.600 0.094 0.000 1.365 116 M HN 0.148 nan 8.290 nan 0.000 0.411 117 S N -0.141 115.651 115.700 0.153 0.000 2.356 117 S HA -0.119 4.385 4.470 0.057 0.000 0.223 117 S C 1.742 176.419 174.600 0.129 0.000 1.032 117 S CA 1.499 59.815 58.200 0.193 0.000 1.005 117 S CB -0.404 62.853 63.200 0.094 0.000 0.867 117 S HN 0.462 nan 8.310 nan 0.000 0.449 118 V N 2.103 122.074 119.914 0.094 0.000 2.287 118 V HA -0.189 3.965 4.120 0.057 0.000 0.248 118 V C 2.352 178.538 176.094 0.153 0.000 1.053 118 V CA 2.278 64.636 62.300 0.097 0.000 1.027 118 V CB -1.059 30.841 31.823 0.128 0.000 0.646 118 V HN 0.528 nan 8.190 nan 0.000 0.447 119 N N 0.342 119.144 118.700 0.170 0.000 2.084 119 N HA -0.162 4.612 4.740 0.057 0.000 0.190 119 N C 1.733 177.347 175.510 0.175 0.000 1.030 119 N CA 1.720 54.897 53.050 0.213 0.000 0.849 119 N CB -0.241 38.361 38.487 0.191 0.000 1.012 119 N HN 0.444 nan 8.380 nan 0.000 0.423 120 N N -0.493 118.246 118.700 0.065 0.000 2.028 120 N HA -0.084 4.690 4.740 0.057 0.000 0.194 120 N C 1.557 177.015 175.510 -0.087 0.000 1.050 120 N CA 1.478 54.465 53.050 -0.106 0.000 0.848 120 N CB -0.347 37.889 38.487 -0.420 0.000 1.038 120 N HN 0.208 nan 8.380 nan 0.000 0.423 121 S N 0.750 116.430 115.700 -0.032 0.000 2.387 121 S HA 0.188 4.693 4.470 0.057 0.000 0.221 121 S C 2.150 176.743 174.600 -0.012 0.000 1.041 121 S CA 0.359 58.579 58.200 0.033 0.000 0.959 121 S CB 0.115 63.389 63.200 0.124 0.000 0.843 121 S HN 0.190 nan 8.310 nan 0.000 0.488 122 L N -0.781 120.412 121.223 -0.050 0.000 2.249 122 L HA 0.119 4.493 4.340 0.057 0.000 0.207 122 L C 2.203 179.153 176.870 0.133 0.000 1.090 122 L CA 0.994 55.730 54.840 -0.174 0.000 0.802 122 L CB -0.382 41.441 42.059 -0.393 0.000 0.947 122 L HN 0.314 nan 8.230 nan 0.000 0.453 123 Y N 0.767 121.117 120.300 0.083 0.000 2.217 123 Y HA 0.028 4.612 4.550 0.057 0.000 0.286 123 Y C 2.288 178.219 175.900 0.051 0.000 1.117 123 Y CA 1.070 59.231 58.100 0.101 0.000 1.113 123 Y CB -0.153 38.364 38.460 0.095 0.000 1.053 123 Y HN -0.149 nan 8.280 nan 0.000 0.501 124 L N -0.132 121.082 121.223 -0.014 0.000 2.093 124 L HA -0.082 4.292 4.340 0.057 0.000 0.208 124 L C 2.616 179.428 176.870 -0.096 0.000 1.085 124 L CA 1.160 55.942 54.840 -0.097 0.000 0.755 124 L CB -1.304 40.795 42.059 0.066 0.000 0.904 124 L HN 0.477 nan 8.230 nan 0.000 0.435 125 G N 1.359 110.137 108.800 -0.036 0.000 2.586 125 G HA2 -0.254 3.740 3.960 0.057 0.000 0.218 125 G HA3 -0.254 3.740 3.960 0.057 0.000 0.218 125 G C -0.500 174.389 174.900 -0.019 0.000 1.216 125 G CA 1.139 46.227 45.100 -0.021 0.000 0.786 125 G HN 0.321 nan 8.290 nan 0.000 0.583 126 P HA -0.036 nan 4.420 nan 0.000 0.217 126 P C 2.002 179.359 177.300 0.096 0.000 1.150 126 P CA 0.995 64.215 63.100 0.201 0.000 0.832 126 P CB -0.114 31.723 31.700 0.228 0.000 0.787 127 I N -0.806 119.710 120.570 -0.091 0.000 2.202 127 I HA -0.198 4.006 4.170 0.057 0.000 0.242 127 I C 2.710 178.778 176.117 -0.082 0.000 1.091 127 I CA 1.142 62.359 61.300 -0.137 0.000 1.368 127 I CB -0.720 37.123 38.000 -0.263 0.000 1.058 127 I HN -0.156 nan 8.210 nan 0.000 0.410 128 L N 0.648 121.817 121.223 -0.090 0.000 2.046 128 L HA -0.234 4.140 4.340 0.057 0.000 0.208 128 L C 2.674 179.453 176.870 -0.152 0.000 1.077 128 L CA 1.574 56.360 54.840 -0.090 0.000 0.747 128 L CB -0.500 41.512 42.059 -0.078 0.000 0.896 128 L HN 0.236 nan 8.230 nan 0.000 0.432 129 K N -0.202 120.053 120.400 -0.242 0.000 2.057 129 K HA -0.134 4.220 4.320 0.057 0.000 0.206 129 K C 1.586 177.804 176.600 -0.638 0.000 1.050 129 K CA 1.599 57.568 56.287 -0.531 0.000 0.935 129 K CB 0.061 32.063 32.500 -0.829 0.000 0.715 129 K HN 0.136 nan 8.250 nan 0.000 0.439 130 F N -0.324 119.585 119.950 -0.069 0.000 2.706 130 F HA 0.309 4.870 4.527 0.057 0.000 0.308 130 F C 1.089 176.836 175.800 -0.088 0.000 1.095 130 F CA -0.363 57.592 58.000 -0.075 0.000 1.244 130 F CB 0.405 39.352 39.000 -0.087 0.000 1.063 130 F HN -0.057 nan 8.300 nan 0.000 0.582 131 G N 0.462 109.288 108.800 0.042 0.000 2.507 131 G HA2 0.391 4.386 3.960 0.057 0.000 0.271 131 G HA3 0.391 4.386 3.960 0.057 0.000 0.271 131 G C 0.069 174.972 174.900 0.005 0.000 1.189 131 G CA -0.273 44.827 45.100 -0.001 0.000 0.859 131 G HN 0.190 nan 8.290 nan 0.000 0.542 132 S N 0.194 115.902 115.700 0.013 0.000 2.624 132 S HA 0.175 4.679 4.470 0.057 0.000 0.263 132 S C 1.523 176.143 174.600 0.034 0.000 1.287 132 S CA -0.163 58.052 58.200 0.024 0.000 0.990 132 S CB 1.517 64.737 63.200 0.034 0.000 0.950 132 S HN 0.743 nan 8.310 nan 0.000 0.561 133 K N 0.603 121.022 120.400 0.032 0.000 2.044 133 K HA -0.226 4.128 4.320 0.057 0.000 0.210 133 K C 1.734 178.369 176.600 0.059 0.000 1.049 133 K CA 2.137 58.446 56.287 0.037 0.000 0.927 133 K CB -0.397 32.121 32.500 0.029 0.000 0.713 133 K HN 0.712 nan 8.250 nan 0.000 0.443 134 E N 0.573 120.814 120.200 0.069 0.000 2.106 134 E HA -0.167 4.217 4.350 0.057 0.000 0.192 134 E C 2.120 178.810 176.600 0.149 0.000 0.984 134 E CA 1.317 57.772 56.400 0.092 0.000 0.806 134 E CB -0.019 29.734 29.700 0.088 0.000 0.750 134 E HN 0.396 nan 8.360 nan 0.000 0.458 135 Q N 0.396 120.292 119.800 0.161 0.000 2.079 135 Q HA -0.110 4.264 4.340 0.057 0.000 0.200 135 Q C 1.976 178.131 176.000 0.258 0.000 0.974 135 Q CA 1.213 57.173 55.803 0.260 0.000 0.840 135 Q CB -0.067 28.726 28.738 0.092 0.000 0.898 135 Q HN 0.176 nan 8.270 nan 0.000 0.430 136 K N 0.631 121.110 120.400 0.131 0.000 2.026 136 K HA -0.195 4.159 4.320 0.057 0.000 0.208 136 K C 2.156 178.833 176.600 0.129 0.000 1.048 136 K CA 1.467 57.817 56.287 0.106 0.000 0.929 136 K CB -0.061 32.471 32.500 0.053 0.000 0.713 136 K HN 0.216 nan 8.250 nan 0.000 0.439 137 Q N 0.082 119.946 119.800 0.107 0.000 2.084 137 Q HA -0.148 4.227 4.340 0.057 0.000 0.202 137 Q C 2.208 178.259 176.000 0.085 0.000 0.978 137 Q CA 1.577 57.431 55.803 0.086 0.000 0.844 137 Q CB -0.182 28.593 28.738 0.061 0.000 0.898 137 Q HN 0.363 nan 8.270 nan 0.000 0.426 138 A N -0.481 122.390 122.820 0.086 0.000 1.929 138 A HA -0.126 4.229 4.320 0.057 0.000 0.216 138 A C 1.213 178.703 177.584 -0.156 0.000 1.176 138 A CA 1.028 53.020 52.037 -0.076 0.000 0.628 138 A CB -0.456 18.461 19.000 -0.137 0.000 0.816 138 A HN 0.512 nan 8.150 nan 0.000 0.444 139 W N -2.131 119.220 121.300 0.086 0.000 2.901 139 W HA 0.252 4.947 4.660 0.057 0.000 0.281 139 W C 1.867 178.413 176.519 0.045 0.000 1.167 139 W CA 0.281 57.644 57.345 0.031 0.000 1.506 139 W CB 0.114 29.517 29.460 -0.094 0.000 0.985 139 W HN 0.023 nan 8.180 nan 0.000 0.590 140 V N 0.003 120.078 119.914 0.269 0.000 2.326 140 V HA -0.189 3.966 4.120 0.057 0.000 0.238 140 V C 2.122 178.395 176.094 0.298 0.000 1.038 140 V CA 2.403 64.843 62.300 0.232 0.000 1.032 140 V CB -1.222 30.672 31.823 0.119 0.000 0.675 140 V HN 0.020 nan 8.190 nan 0.000 0.467 141 T N 1.255 115.935 114.554 0.211 0.000 2.685 141 T HA -0.136 4.248 4.350 0.057 0.000 0.268 141 T C -0.336 174.469 174.700 0.176 0.000 1.034 141 T CA 2.199 64.395 62.100 0.161 0.000 1.149 141 T CB -1.321 67.607 68.868 0.100 0.000 0.860 141 T HN 0.439 nan 8.240 nan 0.000 0.449 142 P HA 0.137 nan 4.420 nan 0.000 0.242 142 P C 0.240 177.513 177.300 -0.045 0.000 1.197 142 P CA 0.619 63.770 63.100 0.084 0.000 0.765 142 P CB -0.255 31.469 31.700 0.041 0.000 0.936 143 F N -1.058 118.954 119.950 0.103 0.000 2.791 143 F HA 0.167 4.728 4.527 0.057 0.000 0.308 143 F C 1.349 177.215 175.800 0.110 0.000 1.138 143 F CA -0.028 58.044 58.000 0.120 0.000 1.294 143 F CB -0.054 39.094 39.000 0.246 0.000 0.975 143 F HN -0.113 nan 8.300 nan 0.000 0.512 144 T N -4.650 110.015 114.554 0.185 0.000 3.044 144 T HA 0.060 4.445 4.350 0.057 0.000 0.260 144 T C 1.287 176.023 174.700 0.060 0.000 1.019 144 T CA 0.630 62.804 62.100 0.123 0.000 0.921 144 T CB -0.012 68.916 68.868 0.100 0.000 1.053 144 T HN 0.141 nan 8.240 nan 0.000 0.533 145 S N -0.538 115.183 115.700 0.034 0.000 2.733 145 S HA 0.569 5.074 4.470 0.057 0.000 0.247 145 S C 1.711 176.313 174.600 0.003 0.000 1.043 145 S CA 0.270 58.475 58.200 0.009 0.000 1.066 145 S CB 0.152 63.350 63.200 -0.003 0.000 1.045 145 S HN 1.116 nan 8.310 nan 0.000 0.586 146 G N 1.666 110.472 108.800 0.011 0.000 2.195 146 G HA2 -0.248 3.746 3.960 0.057 0.000 0.246 146 G HA3 -0.248 3.746 3.960 0.057 0.000 0.246 146 G C 0.513 175.417 174.900 0.007 0.000 0.984 146 G CA 0.420 45.533 45.100 0.023 0.000 0.633 146 G HN 0.481 nan 8.290 nan 0.000 0.525 147 D N 0.399 120.775 120.400 -0.040 0.000 2.137 147 D HA 0.078 4.752 4.640 0.057 0.000 0.202 147 D C 1.152 177.370 176.300 -0.136 0.000 0.970 147 D CA 1.006 54.963 54.000 -0.071 0.000 0.837 147 D CB 0.168 40.912 40.800 -0.093 0.000 0.981 147 D HN 0.447 nan 8.370 nan 0.000 0.475 148 K N 0.692 120.937 120.400 -0.259 0.000 2.345 148 K HA 0.505 4.859 4.320 0.057 0.000 0.255 148 K C -0.252 176.200 176.600 -0.247 0.000 0.934 148 K CA -0.493 55.523 56.287 -0.453 0.000 0.801 148 K CB 2.829 34.649 32.500 -1.133 0.000 1.137 148 K HN 0.016 nan 8.250 nan 0.000 0.424 149 I N -1.629 118.931 120.570 -0.018 0.000 2.846 149 I HA 0.738 4.942 4.170 0.057 0.000 0.307 149 I C 0.050 176.246 176.117 0.132 0.000 1.053 149 I CA -0.839 60.556 61.300 0.158 0.000 1.050 149 I CB 2.051 40.138 38.000 0.145 0.000 1.239 149 I HN 0.574 nan 8.210 nan 0.000 0.439 150 G N 1.143 109.839 108.800 -0.173 0.000 2.705 150 G HA2 0.710 4.704 3.960 0.057 0.000 0.299 150 G HA3 0.710 4.704 3.960 0.057 0.000 0.299 150 G C -0.787 174.065 174.900 -0.081 0.000 1.315 150 G CA -0.400 44.326 45.100 -0.623 0.000 1.045 150 G HN 1.176 nan 8.290 nan 0.000 0.517 151 C N -3.195 116.144 119.300 0.065 0.000 3.340 151 C HA 0.871 5.365 4.460 0.057 0.000 0.333 151 C C -1.405 173.829 174.990 0.407 0.000 1.464 151 C CA -1.427 57.739 59.018 0.247 0.000 1.337 151 C CB 0.958 28.809 27.740 0.186 0.000 1.740 151 C HN 0.807 nan 8.230 nan 0.000 0.450 152 F N 1.351 121.427 119.950 0.210 0.000 2.579 152 F HA 0.689 5.250 4.527 0.057 0.000 0.325 152 F C -0.285 175.662 175.800 0.244 0.000 1.162 152 F CA -0.246 57.895 58.000 0.236 0.000 0.946 152 F CB 1.324 40.453 39.000 0.216 0.000 1.211 152 F HN 1.155 nan 8.300 nan 0.000 0.447 153 A N 6.917 129.685 122.820 -0.087 0.000 2.431 153 A HA 0.594 4.948 4.320 0.057 0.000 0.318 153 A C -0.859 176.712 177.584 -0.022 0.000 1.330 153 A CA -0.303 51.742 52.037 0.013 0.000 0.804 153 A CB 0.831 19.907 19.000 0.125 0.000 1.135 153 A HN 0.904 nan 8.150 nan 0.000 0.483 154 L N 2.174 123.346 121.223 -0.085 0.000 2.588 154 L HA 0.350 4.724 4.340 0.057 0.000 0.194 154 L C 1.050 177.946 176.870 0.043 0.000 1.070 154 L CA 1.278 56.055 54.840 -0.105 0.000 0.852 154 L CB -0.276 41.565 42.059 -0.365 0.000 1.199 154 L HN 0.440 nan 8.230 nan 0.000 0.486 155 S N 0.734 116.513 115.700 0.133 0.000 2.584 155 S HA 0.329 4.833 4.470 0.057 0.000 0.270 155 S C -0.255 174.461 174.600 0.193 0.000 1.346 155 S CA -0.348 57.978 58.200 0.211 0.000 1.018 155 S CB 0.511 63.933 63.200 0.370 0.000 0.899 155 S HN 0.308 nan 8.310 nan 0.000 0.542 156 E N 0.332 120.644 120.200 0.186 0.000 2.416 156 E HA 0.261 4.645 4.350 0.057 0.000 0.273 156 E C -2.197 174.470 176.600 0.113 0.000 0.935 156 E CA -2.156 54.312 56.400 0.114 0.000 0.784 156 E CB 1.200 30.955 29.700 0.091 0.000 1.301 156 E HN 0.170 nan 8.360 nan 0.000 0.454 157 P HA -0.144 nan 4.420 nan 0.000 0.217 157 P C 1.068 178.430 177.300 0.104 0.000 1.148 157 P CA 1.312 64.424 63.100 0.021 0.000 0.828 157 P CB 0.145 31.826 31.700 -0.031 0.000 0.783 158 G N -1.381 107.473 108.800 0.091 0.000 2.683 158 G HA2 -0.038 3.956 3.960 0.057 0.000 0.213 158 G HA3 -0.038 3.956 3.960 0.057 0.000 0.213 158 G C 0.315 175.278 174.900 0.106 0.000 1.142 158 G CA -0.029 45.123 45.100 0.088 0.000 0.793 158 G HN 0.392 nan 8.290 nan 0.000 0.534 159 N N -1.205 117.575 118.700 0.132 0.000 2.521 159 N HA 0.338 5.112 4.740 0.057 0.000 0.269 159 N C 0.184 175.791 175.510 0.161 0.000 1.079 159 N CA -0.040 53.087 53.050 0.129 0.000 0.980 159 N CB 1.290 39.835 38.487 0.097 0.000 1.667 159 N HN -0.024 nan 8.380 nan 0.000 0.498 160 G N 0.634 109.522 108.800 0.145 0.000 2.561 160 G HA2 0.017 4.011 3.960 0.057 0.000 0.197 160 G HA3 0.017 4.011 3.960 0.057 0.000 0.197 160 G C 0.851 175.804 174.900 0.088 0.000 1.250 160 G CA 0.263 45.444 45.100 0.134 0.000 0.703 160 G HN 0.467 nan 8.290 nan 0.000 0.625 161 S N 0.816 116.557 115.700 0.068 0.000 2.374 161 S HA -0.100 4.405 4.470 0.057 0.000 0.227 161 S C 1.123 175.768 174.600 0.075 0.000 1.037 161 S CA 1.319 59.554 58.200 0.058 0.000 1.024 161 S CB -0.180 63.047 63.200 0.044 0.000 0.861 161 S HN 0.392 nan 8.310 nan 0.000 0.456 162 D N 1.020 121.468 120.400 0.080 0.000 2.619 162 D HA 0.466 5.140 4.640 0.057 0.000 0.224 162 D C 0.882 177.247 176.300 0.109 0.000 1.133 162 D CA -0.019 54.034 54.000 0.088 0.000 1.017 162 D CB 0.161 41.001 40.800 0.067 0.000 1.077 162 D HN 0.181 nan 8.370 nan 0.000 0.503 163 A N 1.613 124.516 122.820 0.139 0.000 1.972 163 A HA -0.040 4.314 4.320 0.057 0.000 0.219 163 A C 2.118 179.822 177.584 0.201 0.000 1.169 163 A CA 1.463 53.579 52.037 0.133 0.000 0.635 163 A CB -0.560 18.473 19.000 0.056 0.000 0.810 163 A HN 0.496 nan 8.150 nan 0.000 0.446 164 G N -0.907 108.066 108.800 0.289 0.000 2.559 164 G HA2 0.169 4.163 3.960 0.057 0.000 0.216 164 G HA3 0.169 4.163 3.960 0.057 0.000 0.216 164 G C 1.102 176.039 174.900 0.062 0.000 1.126 164 G CA 0.786 45.983 45.100 0.163 0.000 0.778 164 G HN 0.839 nan 8.290 nan 0.000 0.543 165 A N 0.387 123.247 122.820 0.066 0.000 2.416 165 A HA 0.694 5.048 4.320 0.057 0.000 0.252 165 A C 1.290 178.907 177.584 0.054 0.000 1.353 165 A CA 0.374 52.438 52.037 0.045 0.000 0.996 165 A CB -0.580 18.447 19.000 0.044 0.000 0.961 165 A HN 0.634 nan 8.150 nan 0.000 0.523 166 A N 0.664 123.523 122.820 0.064 0.000 2.515 166 A HA 0.383 4.737 4.320 0.057 0.000 0.263 166 A C 1.384 178.995 177.584 0.045 0.000 1.096 166 A CA 0.478 52.552 52.037 0.063 0.000 0.769 166 A CB -0.017 19.029 19.000 0.076 0.000 1.040 166 A HN 1.063 nan 8.150 nan 0.000 0.505 167 S N 1.659 117.384 115.700 0.042 0.000 2.517 167 S HA 0.052 4.556 4.470 0.057 0.000 0.214 167 S C 0.768 175.382 174.600 0.023 0.000 0.991 167 S CA 0.403 58.621 58.200 0.031 0.000 0.906 167 S CB -0.340 62.878 63.200 0.031 0.000 0.789 167 S HN 0.630 nan 8.310 nan 0.000 0.513 168 T N 4.249 118.817 114.554 0.024 0.000 2.908 168 T HA 0.319 4.703 4.350 0.057 0.000 0.301 168 T C 0.360 175.042 174.700 -0.030 0.000 1.019 168 T CA 0.680 62.778 62.100 -0.003 0.000 1.152 168 T CB 0.450 69.311 68.868 -0.011 0.000 0.966 168 T HN 0.646 nan 8.240 nan 0.000 0.540 169 T N -0.282 114.241 114.554 -0.052 0.000 2.912 169 T HA 0.771 5.155 4.350 0.057 0.000 0.288 169 T C -0.716 173.916 174.700 -0.112 0.000 1.030 169 T CA -1.113 60.958 62.100 -0.047 0.000 1.020 169 T CB 1.952 70.812 68.868 -0.014 0.000 1.056 169 T HN 0.658 nan 8.240 nan 0.000 0.480 170 A N 2.249 125.019 122.820 -0.082 0.000 2.353 170 A HA 0.759 5.113 4.320 0.057 0.000 0.299 170 A C -0.218 177.436 177.584 0.116 0.000 1.089 170 A CA -1.000 50.961 52.037 -0.127 0.000 0.736 170 A CB 1.126 19.874 19.000 -0.420 0.000 1.195 170 A HN 0.999 nan 8.150 nan 0.000 0.447 171 R N 2.675 123.257 120.500 0.137 0.000 2.494 171 R HA 0.680 5.055 4.340 0.057 0.000 0.305 171 R C -0.346 176.019 176.300 0.107 0.000 0.959 171 R CA -0.396 55.788 56.100 0.140 0.000 0.864 171 R CB 1.547 31.872 30.300 0.041 0.000 1.159 171 R HN 0.883 nan 8.270 nan 0.000 0.446 172 A N 3.083 125.893 122.820 -0.017 0.000 2.444 172 A HA 0.418 4.773 4.320 0.057 0.000 0.273 172 A C -0.201 177.236 177.584 -0.245 0.000 1.136 172 A CA 0.160 51.949 52.037 -0.413 0.000 0.799 172 A CB 0.216 18.888 19.000 -0.547 0.000 1.081 172 A HN 0.881 nan 8.150 nan 0.000 0.509 173 E N 2.356 122.406 120.200 -0.250 0.000 2.235 173 E HA 0.554 4.938 4.350 0.057 0.000 0.252 173 E C 0.834 177.332 176.600 -0.170 0.000 0.886 173 E CA 0.201 56.507 56.400 -0.156 0.000 0.767 173 E CB 0.385 30.028 29.700 -0.095 0.000 1.205 173 E HN 2.598 nan 8.360 nan 0.000 0.421 174 G N 2.494 111.203 108.800 -0.150 0.000 2.611 174 G HA2 -0.379 3.615 3.960 0.057 0.000 0.301 174 G HA3 -0.379 3.615 3.960 0.057 0.000 0.301 174 G C 0.805 175.599 174.900 -0.177 0.000 1.233 174 G CA 0.980 46.002 45.100 -0.131 0.000 0.993 174 G HN 1.353 nan 8.290 nan 0.000 0.553 175 D N 0.796 121.113 120.400 -0.138 0.000 2.324 175 D HA 0.418 5.093 4.640 0.057 0.000 0.235 175 D C 1.001 177.193 176.300 -0.180 0.000 1.095 175 D CA 0.973 54.890 54.000 -0.139 0.000 0.871 175 D CB 0.169 40.928 40.800 -0.069 0.000 0.906 175 D HN 0.498 nan 8.370 nan 0.000 0.522 176 S N -1.210 114.338 115.700 -0.253 0.000 2.740 176 S HA 0.661 5.165 4.470 0.057 0.000 0.300 176 S C -1.271 173.078 174.600 -0.419 0.000 1.147 176 S CA -1.024 57.042 58.200 -0.222 0.000 0.871 176 S CB 0.991 64.145 63.200 -0.077 0.000 1.173 176 S HN 0.229 nan 8.310 nan 0.000 0.510 177 W N 0.787 122.048 121.300 -0.064 0.000 2.632 177 W HA 0.673 5.367 4.660 0.057 0.000 0.328 177 W C -1.217 175.188 176.519 -0.190 0.000 1.044 177 W CA -0.677 56.577 57.345 -0.151 0.000 1.225 177 W CB 1.250 30.541 29.460 -0.283 0.000 1.396 177 W HN 0.281 nan 8.180 nan 0.000 0.499 178 V N 4.735 124.675 119.914 0.044 0.000 2.409 178 V HA 0.413 4.568 4.120 0.057 0.000 0.291 178 V C -0.586 175.454 176.094 -0.091 0.000 1.020 178 V CA -0.955 61.331 62.300 -0.024 0.000 0.848 178 V CB 0.954 32.768 31.823 -0.015 0.000 0.990 178 V HN 0.257 nan 8.190 nan 0.000 0.430 179 L N 5.062 126.200 121.223 -0.142 0.000 2.317 179 L HA 0.609 4.983 4.340 0.057 0.000 0.281 179 L C 0.060 176.884 176.870 -0.078 0.000 1.024 179 L CA -0.019 54.672 54.840 -0.249 0.000 0.810 179 L CB 1.398 43.110 42.059 -0.579 0.000 1.240 179 L HN 0.592 nan 8.230 nan 0.000 0.427 180 N N 2.174 120.834 118.700 -0.067 0.000 2.397 180 N HA 0.793 5.567 4.740 0.057 0.000 0.291 180 N C -0.503 175.031 175.510 0.040 0.000 1.065 180 N CA -0.288 52.781 53.050 0.031 0.000 0.884 180 N CB 2.687 41.183 38.487 0.016 0.000 1.551 180 N HN 0.754 nan 8.380 nan 0.000 0.487 181 G N 0.243 109.113 108.800 0.117 0.000 2.361 181 G HA2 0.050 4.045 3.960 0.057 0.000 0.305 181 G HA3 0.050 4.045 3.960 0.057 0.000 0.305 181 G C -1.576 173.432 174.900 0.181 0.000 1.367 181 G CA -0.756 44.409 45.100 0.107 0.000 0.951 181 G HN 0.272 nan 8.290 nan 0.000 0.615 182 T N 2.111 116.734 114.554 0.114 0.000 2.779 182 T HA 0.594 4.979 4.350 0.057 0.000 0.280 182 T C -0.065 174.696 174.700 0.101 0.000 0.987 182 T CA -0.683 61.471 62.100 0.090 0.000 0.966 182 T CB 1.381 70.261 68.868 0.020 0.000 0.933 182 T HN 0.467 nan 8.240 nan 0.000 0.442 183 K N 1.899 122.378 120.400 0.132 0.000 2.098 183 K HA 0.818 5.173 4.320 0.057 0.000 0.261 183 K C -0.226 176.391 176.600 0.029 0.000 0.987 183 K CA -0.699 55.655 56.287 0.112 0.000 0.916 183 K CB 1.662 34.267 32.500 0.175 0.000 1.039 183 K HN 0.679 nan 8.250 nan 0.000 0.455 184 A N 0.553 123.380 122.820 0.012 0.000 2.380 184 A HA 0.676 5.031 4.320 0.057 0.000 0.315 184 A C -1.116 176.481 177.584 0.022 0.000 1.101 184 A CA -0.742 51.187 52.037 -0.181 0.000 0.771 184 A CB 0.304 19.014 19.000 -0.483 0.000 1.287 184 A HN 0.856 nan 8.150 nan 0.000 0.436 185 W N 0.199 121.573 121.300 0.123 0.000 4.034 185 W HA -0.140 4.555 4.660 0.057 0.000 0.345 185 W C -0.201 176.420 176.519 0.170 0.000 1.308 185 W CA -0.455 56.977 57.345 0.145 0.000 0.740 185 W CB -1.636 27.913 29.460 0.148 0.000 2.404 185 W HN 0.415 nan 8.180 nan 0.000 1.353 186 I N 1.246 122.001 120.570 0.310 0.000 2.363 186 I HA 0.100 4.304 4.170 0.057 0.000 0.292 186 I C 1.283 177.565 176.117 0.276 0.000 1.075 186 I CA -0.161 61.306 61.300 0.278 0.000 1.333 186 I CB -0.346 37.773 38.000 0.199 0.000 1.415 186 I HN -0.144 nan 8.210 nan 0.000 0.502 187 T N 7.509 122.235 114.554 0.288 0.000 2.902 187 T HA 0.068 4.452 4.350 0.057 0.000 0.301 187 T C 0.962 175.800 174.700 0.230 0.000 1.012 187 T CA 0.174 62.432 62.100 0.263 0.000 1.151 187 T CB 0.096 69.107 68.868 0.237 0.000 0.946 187 T HN 0.612 nan 8.240 nan 0.000 0.542 188 N N 0.113 118.947 118.700 0.224 0.000 2.948 188 N HA -0.227 4.548 4.740 0.057 0.000 0.239 188 N C 1.248 176.833 175.510 0.125 0.000 0.954 188 N CA 0.997 54.151 53.050 0.172 0.000 0.941 188 N CB -1.550 37.037 38.487 0.168 0.000 1.101 188 N HN 0.739 nan 8.380 nan 0.000 0.579 189 A N -0.375 122.543 122.820 0.164 0.000 1.917 189 A HA -0.138 4.216 4.320 0.057 0.000 0.219 189 A C 1.872 179.457 177.584 0.000 0.000 1.182 189 A CA 1.934 54.023 52.037 0.088 0.000 0.633 189 A CB -0.804 18.267 19.000 0.118 0.000 0.819 189 A HN 0.482 nan 8.150 nan 0.000 0.448 190 W N -0.644 120.624 121.300 -0.054 0.000 3.047 190 W HA 0.230 4.924 4.660 0.057 0.000 0.250 190 W C 1.512 177.923 176.519 -0.179 0.000 1.314 190 W CA 1.022 58.308 57.345 -0.097 0.000 1.540 190 W CB 0.196 29.608 29.460 -0.081 0.000 1.127 190 W HN 0.398 nan 8.180 nan 0.000 0.679 191 E N -0.711 119.452 120.200 -0.061 0.000 2.514 191 E HA 0.229 4.613 4.350 0.057 0.000 0.215 191 E C 0.919 177.453 176.600 -0.110 0.000 0.946 191 E CA 0.026 56.289 56.400 -0.228 0.000 1.038 191 E CB -0.075 29.211 29.700 -0.690 0.000 1.069 191 E HN -0.047 nan 8.360 nan 0.000 0.503 192 A N 0.502 123.298 122.820 -0.041 0.000 2.445 192 A HA 0.261 4.615 4.320 0.057 0.000 0.242 192 A C 0.849 178.448 177.584 0.026 0.000 1.075 192 A CA 0.045 52.087 52.037 0.010 0.000 0.777 192 A CB 0.463 19.481 19.000 0.030 0.000 1.013 192 A HN 0.099 nan 8.150 nan 0.000 0.493 193 S N 0.022 115.786 115.700 0.107 0.000 2.539 193 S HA 0.526 5.030 4.470 0.057 0.000 0.221 193 S C 0.337 175.135 174.600 0.331 0.000 0.987 193 S CA 0.507 58.803 58.200 0.161 0.000 0.929 193 S CB 0.001 63.231 63.200 0.049 0.000 0.832 193 S HN 1.430 nan 8.310 nan 0.000 0.492 194 A N 0.714 123.696 122.820 0.271 0.000 2.597 194 A HA 0.834 5.188 4.320 0.057 0.000 0.292 194 A C -1.644 176.021 177.584 0.136 0.000 1.057 194 A CA -0.399 51.803 52.037 0.274 0.000 0.674 194 A CB 0.657 19.888 19.000 0.385 0.000 1.278 194 A HN 0.398 nan 8.150 nan 0.000 0.416 195 A N 0.193 123.157 122.820 0.242 0.000 2.414 195 A HA 0.719 5.073 4.320 0.057 0.000 0.306 195 A C -0.989 176.679 177.584 0.141 0.000 1.054 195 A CA -0.490 51.676 52.037 0.216 0.000 0.724 195 A CB 1.456 20.561 19.000 0.175 0.000 1.267 195 A HN 1.599 nan 8.150 nan 0.000 0.418 196 V N 2.328 122.318 119.914 0.127 0.000 2.385 196 V HA 0.424 4.578 4.120 0.057 0.000 0.269 196 V C -0.246 175.657 176.094 -0.318 0.000 1.043 196 V CA -0.265 61.938 62.300 -0.162 0.000 0.906 196 V CB 0.859 32.633 31.823 -0.082 0.000 0.995 196 V HN 0.597 nan 8.190 nan 0.000 0.467 197 V N 5.772 125.409 119.914 -0.462 0.000 2.540 197 V HA 0.535 4.689 4.120 0.057 0.000 0.302 197 V C -0.654 175.078 176.094 -0.605 0.000 1.035 197 V CA -0.586 61.492 62.300 -0.370 0.000 0.873 197 V CB 1.775 33.478 31.823 -0.200 0.000 0.992 197 V HN 0.652 nan 8.190 nan 0.000 0.428 198 F N 3.067 122.913 119.950 -0.174 0.000 2.411 198 F HA 0.806 5.367 4.527 0.057 0.000 0.352 198 F C 0.487 176.237 175.800 -0.083 0.000 1.123 198 F CA -0.328 57.585 58.000 -0.144 0.000 1.044 198 F CB 1.741 40.620 39.000 -0.201 0.000 1.135 198 F HN 0.590 nan 8.300 nan 0.000 0.461 199 A N 1.707 124.588 122.820 0.102 0.000 2.475 199 A HA 0.635 4.989 4.320 0.057 0.000 0.301 199 A C -0.607 177.022 177.584 0.075 0.000 1.059 199 A CA -0.833 51.227 52.037 0.039 0.000 0.710 199 A CB 1.522 20.456 19.000 -0.110 0.000 1.288 199 A HN 0.551 nan 8.150 nan 0.000 0.408 200 S N 0.405 116.130 115.700 0.042 0.000 2.488 200 S HA 0.350 4.854 4.470 0.057 0.000 0.278 200 S C 1.136 175.768 174.600 0.054 0.000 1.259 200 S CA 0.484 58.712 58.200 0.046 0.000 1.061 200 S CB -0.068 63.151 63.200 0.033 0.000 0.910 200 S HN 1.205 nan 8.310 nan 0.000 0.491 201 T N 0.588 115.184 114.554 0.069 0.000 3.010 201 T HA 0.302 4.686 4.350 0.057 0.000 0.257 201 T C -0.210 174.548 174.700 0.097 0.000 1.020 201 T CA -0.288 61.878 62.100 0.110 0.000 0.938 201 T CB 0.114 69.055 68.868 0.122 0.000 1.049 201 T HN 0.533 nan 8.240 nan 0.000 0.522 202 D N 0.271 120.706 120.400 0.057 0.000 2.362 202 D HA 0.166 4.841 4.640 0.057 0.000 0.228 202 D C 0.543 176.855 176.300 0.021 0.000 1.326 202 D CA -0.346 53.679 54.000 0.042 0.000 0.927 202 D CB 1.309 42.134 40.800 0.041 0.000 1.501 202 D HN -0.133 nan 8.370 nan 0.000 0.519 203 R N 1.487 121.997 120.500 0.018 0.000 2.235 203 R HA 0.187 4.561 4.340 0.057 0.000 0.213 203 R C 2.028 178.327 176.300 -0.001 0.000 1.059 203 R CA 1.614 57.718 56.100 0.005 0.000 0.997 203 R CB -0.491 29.814 30.300 0.007 0.000 0.884 203 R HN 0.534 nan 8.270 nan 0.000 0.462 204 A N 0.571 123.394 122.820 0.003 0.000 1.877 204 A HA 0.143 4.497 4.320 0.057 0.000 0.216 204 A C 1.277 178.857 177.584 -0.007 0.000 1.186 204 A CA 0.959 52.995 52.037 -0.001 0.000 0.620 204 A CB -0.179 18.823 19.000 0.004 0.000 0.822 204 A HN 0.426 nan 8.150 nan 0.000 0.443 205 L N 0.703 121.922 121.223 -0.006 0.000 2.302 205 L HA 0.185 4.560 4.340 0.057 0.000 0.285 205 L C 0.688 177.541 176.870 -0.028 0.000 1.090 205 L CA -0.418 54.413 54.840 -0.014 0.000 0.866 205 L CB 0.894 42.949 42.059 -0.007 0.000 1.244 205 L HN 0.365 nan 8.230 nan 0.000 0.435 206 Q N 0.591 120.367 119.800 -0.039 0.000 2.291 206 Q HA -0.079 4.295 4.340 0.057 0.000 0.205 206 Q C 1.171 177.114 176.000 -0.095 0.000 0.970 206 Q CA 1.076 56.844 55.803 -0.059 0.000 0.876 206 Q CB 0.083 28.786 28.738 -0.058 0.000 0.935 206 Q HN 0.540 nan 8.270 nan 0.000 0.455 207 N N -0.453 118.194 118.700 -0.088 0.000 2.205 207 N HA 0.072 4.846 4.740 0.057 0.000 0.201 207 N C -0.151 175.313 175.510 -0.077 0.000 1.128 207 N CA 0.292 53.272 53.050 -0.117 0.000 0.867 207 N CB 0.711 39.136 38.487 -0.103 0.000 0.996 207 N HN 0.078 nan 8.380 nan 0.000 0.503 208 K N 0.191 120.563 120.400 -0.047 0.000 3.135 208 K HA 0.236 4.590 4.320 0.057 0.000 0.210 208 K C 0.624 177.215 176.600 -0.015 0.000 1.176 208 K CA -0.034 56.239 56.287 -0.024 0.000 1.064 208 K CB 0.601 33.092 32.500 -0.016 0.000 1.009 208 K HN -0.151 nan 8.250 nan 0.000 0.472 209 S N 0.273 115.962 115.700 -0.019 0.000 2.503 209 S HA 0.252 4.756 4.470 0.057 0.000 0.215 209 S C 0.563 175.174 174.600 0.018 0.000 1.003 209 S CA -0.062 58.136 58.200 -0.004 0.000 0.910 209 S CB 0.331 63.518 63.200 -0.021 0.000 0.790 209 S HN 0.239 nan 8.310 nan 0.000 0.514 210 I N 0.982 121.568 120.570 0.027 0.000 2.646 210 I HA 0.450 4.655 4.170 0.057 0.000 0.299 210 I C -0.585 175.518 176.117 -0.023 0.000 1.036 210 I CA -0.574 60.755 61.300 0.048 0.000 1.074 210 I CB 2.402 40.475 38.000 0.123 0.000 1.258 210 I HN -0.020 nan 8.210 nan 0.000 0.430 211 S N 2.538 118.186 115.700 -0.087 0.000 2.599 211 S HA 0.808 5.312 4.470 0.057 0.000 0.294 211 S C -0.642 173.615 174.600 -0.572 0.000 1.094 211 S CA -0.686 57.280 58.200 -0.390 0.000 0.931 211 S CB 2.068 64.875 63.200 -0.656 0.000 1.093 211 S HN 0.691 nan 8.310 nan 0.000 0.488 212 A N 1.559 123.868 122.820 -0.852 0.000 2.305 212 A HA 0.860 5.214 4.320 0.057 0.000 0.322 212 A C -1.276 175.527 177.584 -1.302 0.000 1.187 212 A CA -0.385 51.033 52.037 -1.032 0.000 0.825 212 A CB 0.071 18.569 19.000 -0.837 0.000 1.164 212 A HN 0.595 nan 8.150 nan 0.000 0.498 213 F N 0.807 120.345 119.950 -0.687 0.000 2.565 213 F HA 0.485 5.046 4.527 0.057 0.000 0.313 213 F C -0.210 175.258 175.800 -0.553 0.000 1.091 213 F CA -0.523 57.131 58.000 -0.577 0.000 0.915 213 F CB 2.016 40.699 39.000 -0.528 0.000 1.208 213 F HN 0.345 nan 8.300 nan 0.000 0.453 214 L N 3.987 124.947 121.223 -0.439 0.000 2.265 214 L HA 0.661 5.036 4.340 0.057 0.000 0.288 214 L C -0.866 175.749 176.870 -0.426 0.000 1.058 214 L CA -0.757 53.619 54.840 -0.773 0.000 0.809 214 L CB 1.009 42.032 42.059 -1.726 0.000 1.179 214 L HN 0.317 nan 8.230 nan 0.000 0.429 215 V N 4.660 124.510 119.914 -0.106 0.000 2.531 215 V HA 0.423 4.577 4.120 0.057 0.000 0.301 215 V C -2.163 174.178 176.094 0.412 0.000 1.034 215 V CA -1.631 60.793 62.300 0.206 0.000 0.865 215 V CB 2.041 33.980 31.823 0.193 0.000 0.995 215 V HN 0.578 nan 8.190 nan 0.000 0.424 216 P HA 0.434 nan 4.420 nan 0.000 0.277 216 P C -1.068 176.351 177.300 0.197 0.000 1.240 216 P CA -0.479 62.829 63.100 0.347 0.000 0.798 216 P CB 0.929 32.766 31.700 0.227 0.000 0.979 217 M N 2.846 122.533 119.600 0.145 0.000 2.093 217 M HA 0.357 4.871 4.480 0.057 0.000 0.297 217 M C -2.308 174.003 176.300 0.018 0.000 0.938 217 M CA -1.879 53.450 55.300 0.050 0.000 0.920 217 M CB 2.351 34.967 32.600 0.027 0.000 1.517 217 M HN 0.208 nan 8.290 nan 0.000 0.427 218 P HA 0.407 nan 4.420 nan 0.000 0.276 218 P C -0.770 176.533 177.300 0.004 0.000 1.252 218 P CA -0.196 62.883 63.100 -0.034 0.000 0.802 218 P CB 1.595 33.264 31.700 -0.052 0.000 1.035 219 T N -0.020 114.529 114.554 -0.008 0.000 3.012 219 T HA 0.437 4.821 4.350 0.057 0.000 0.330 219 T C -2.966 171.735 174.700 0.002 0.000 1.321 219 T CA -1.479 60.636 62.100 0.025 0.000 1.067 219 T CB 0.818 69.737 68.868 0.084 0.000 1.235 219 T HN 0.157 nan 8.240 nan 0.000 0.479 220 P HA 0.356 nan 4.420 nan 0.000 0.264 220 P C 0.873 178.182 177.300 0.014 0.000 1.193 220 P CA 1.110 64.212 63.100 0.002 0.000 0.763 220 P CB 0.383 32.089 31.700 0.010 0.000 0.810 221 G N 1.620 110.417 108.800 -0.006 0.000 2.213 221 G HA2 -0.207 3.787 3.960 0.057 0.000 0.226 221 G HA3 -0.207 3.787 3.960 0.057 0.000 0.226 221 G C -0.427 174.448 174.900 -0.041 0.000 0.992 221 G CA -0.191 44.915 45.100 0.010 0.000 0.632 221 G HN 0.598 nan 8.290 nan 0.000 0.511 222 L N 2.634 123.785 121.223 -0.120 0.000 2.296 222 L HA 0.850 5.224 4.340 0.057 0.000 0.286 222 L C 0.415 177.118 176.870 -0.278 0.000 1.023 222 L CA 0.276 54.922 54.840 -0.323 0.000 0.812 222 L CB 1.677 43.522 42.059 -0.357 0.000 1.223 222 L HN 0.601 nan 8.230 nan 0.000 0.421 223 T N 2.825 117.190 114.554 -0.315 0.000 2.906 223 T HA 0.674 5.059 4.350 0.057 0.000 0.295 223 T C -0.438 174.071 174.700 -0.318 0.000 1.075 223 T CA -0.877 61.060 62.100 -0.272 0.000 1.005 223 T CB 1.117 69.877 68.868 -0.179 0.000 1.136 223 T HN 0.521 nan 8.240 nan 0.000 0.498 224 L N 1.602 122.614 121.223 -0.353 0.000 2.322 224 L HA 0.679 5.054 4.340 0.057 0.000 0.279 224 L C 1.236 178.008 176.870 -0.164 0.000 1.036 224 L CA -1.037 53.571 54.840 -0.387 0.000 0.807 224 L CB 1.374 42.919 42.059 -0.857 0.000 1.226 224 L HN 1.035 nan 8.230 nan 0.000 0.433 225 G N 0.562 109.336 108.800 -0.043 0.000 2.580 225 G HA2 0.210 4.204 3.960 0.057 0.000 0.278 225 G HA3 0.210 4.204 3.960 0.057 0.000 0.278 225 G C -0.505 174.577 174.900 0.303 0.000 1.212 225 G CA -0.431 44.715 45.100 0.076 0.000 0.939 225 G HN 0.389 nan 8.290 nan 0.000 0.513 226 K N 0.014 120.547 120.400 0.220 0.000 2.485 226 K HA 0.073 4.427 4.320 0.057 0.000 0.277 226 K C 0.684 177.380 176.600 0.161 0.000 0.990 226 K CA -0.032 56.374 56.287 0.198 0.000 0.994 226 K CB -0.035 32.503 32.500 0.063 0.000 0.906 226 K HN 0.543 nan 8.250 nan 0.000 0.488 227 K N 3.362 123.747 120.400 -0.025 0.000 2.524 227 K HA -0.010 4.344 4.320 0.057 0.000 0.279 227 K C 0.420 177.018 176.600 -0.004 0.000 0.993 227 K CA 0.218 56.450 56.287 -0.093 0.000 1.030 227 K CB 0.306 32.592 32.500 -0.356 0.000 0.891 227 K HN 0.595 nan 8.250 nan 0.000 0.488 228 E N 2.062 122.308 120.200 0.076 0.000 2.383 228 E HA -0.040 4.344 4.350 0.057 0.000 0.264 228 E C -0.486 176.182 176.600 0.113 0.000 1.050 228 E CA -0.045 56.420 56.400 0.108 0.000 0.896 228 E CB 0.692 30.518 29.700 0.210 0.000 0.982 228 E HN 0.402 nan 8.360 nan 0.000 0.424 229 D N 2.293 122.756 120.400 0.106 0.000 2.428 229 D HA 0.121 4.795 4.640 0.057 0.000 0.221 229 D C -0.773 175.618 176.300 0.151 0.000 1.123 229 D CA -0.278 53.799 54.000 0.128 0.000 0.869 229 D CB 0.170 41.005 40.800 0.059 0.000 1.032 229 D HN 0.098 nan 8.370 nan 0.000 0.506 230 K N 2.783 123.282 120.400 0.164 0.000 2.166 230 K HA 0.209 4.563 4.320 0.057 0.000 0.245 230 K C 0.905 177.526 176.600 0.035 0.000 0.967 230 K CA -0.965 55.378 56.287 0.093 0.000 0.863 230 K CB 2.248 34.796 32.500 0.079 0.000 1.107 230 K HN 0.199 nan 8.250 nan 0.000 0.436 231 L N 0.906 122.127 121.223 -0.004 0.000 2.042 231 L HA -0.058 4.316 4.340 0.057 0.000 0.210 231 L C 0.663 177.490 176.870 -0.071 0.000 1.076 231 L CA 2.083 56.899 54.840 -0.040 0.000 0.749 231 L CB -0.281 41.737 42.059 -0.069 0.000 0.893 231 L HN 0.835 nan 8.230 nan 0.000 0.432 232 G N -2.488 106.264 108.800 -0.080 0.000 2.815 232 G HA2 0.377 4.371 3.960 0.057 0.000 0.305 232 G HA3 0.377 4.371 3.960 0.057 0.000 0.305 232 G C -0.130 174.728 174.900 -0.071 0.000 1.277 232 G CA -0.324 44.722 45.100 -0.090 0.000 0.795 232 G HN 0.707 nan 8.290 nan 0.000 0.528 233 I N -1.860 118.678 120.570 -0.053 0.000 3.906 233 I HA -0.290 3.914 4.170 0.057 0.000 0.126 233 I C 1.071 177.185 176.117 -0.004 0.000 1.081 233 I CA 0.868 62.163 61.300 -0.008 0.000 2.733 233 I CB -0.976 37.053 38.000 0.048 0.000 1.518 233 I HN 0.506 nan 8.210 nan 0.000 0.341 234 R N 1.858 122.308 120.500 -0.083 0.000 2.276 234 R HA 0.077 4.451 4.340 0.057 0.000 0.203 234 R C 2.258 178.539 176.300 -0.032 0.000 1.017 234 R CA 0.952 56.965 56.100 -0.145 0.000 1.010 234 R CB -0.155 29.842 30.300 -0.505 0.000 0.900 234 R HN 0.767 nan 8.270 nan 0.000 0.469 235 G N 0.761 109.563 108.800 0.004 0.000 2.511 235 G HA2 -0.165 3.830 3.960 0.057 0.000 0.217 235 G HA3 -0.165 3.830 3.960 0.057 0.000 0.217 235 G C 0.512 175.522 174.900 0.184 0.000 1.133 235 G CA 0.203 45.342 45.100 0.065 0.000 0.792 235 G HN 0.349 nan 8.290 nan 0.000 0.539 236 S N 0.389 116.197 115.700 0.181 0.000 2.565 236 S HA 0.518 5.023 4.470 0.057 0.000 0.274 236 S C 0.260 175.010 174.600 0.252 0.000 1.309 236 S CA -0.031 58.332 58.200 0.273 0.000 1.043 236 S CB 1.624 64.965 63.200 0.236 0.000 0.939 236 S HN 0.479 nan 8.310 nan 0.000 0.504 237 S N 2.084 117.945 115.700 0.268 0.000 2.562 237 S HA 0.630 5.134 4.470 0.057 0.000 0.275 237 S C -0.382 174.369 174.600 0.252 0.000 1.281 237 S CA -0.650 57.678 58.200 0.212 0.000 1.045 237 S CB 0.620 63.941 63.200 0.201 0.000 0.962 237 S HN 0.822 nan 8.310 nan 0.000 0.503 238 T N 1.734 116.437 114.554 0.248 0.000 2.879 238 T HA 0.827 5.212 4.350 0.057 0.000 0.290 238 T C -0.461 174.400 174.700 0.268 0.000 0.993 238 T CA -0.496 61.776 62.100 0.287 0.000 0.975 238 T CB 1.349 70.415 68.868 0.330 0.000 0.981 238 T HN 1.274 nan 8.240 nan 0.000 0.439 239 A N 2.970 125.941 122.820 0.253 0.000 2.566 239 A HA 0.739 5.093 4.320 0.057 0.000 0.290 239 A C -1.392 176.236 177.584 0.075 0.000 1.071 239 A CA -1.106 51.048 52.037 0.195 0.000 0.658 239 A CB 0.920 20.175 19.000 0.425 0.000 1.285 239 A HN 0.600 nan 8.150 nan 0.000 0.427 240 N N 0.018 118.715 118.700 -0.005 0.000 2.518 240 N HA 0.454 5.228 4.740 0.057 0.000 0.266 240 N C -1.067 174.394 175.510 -0.081 0.000 1.196 240 N CA 0.016 53.030 53.050 -0.060 0.000 0.947 240 N CB 0.523 38.956 38.487 -0.090 0.000 1.098 240 N HN 0.437 nan 8.380 nan 0.000 0.450 241 L N 2.945 124.116 121.223 -0.087 0.000 2.262 241 L HA 0.437 4.811 4.340 0.057 0.000 0.288 241 L C -0.115 176.600 176.870 -0.258 0.000 1.035 241 L CA -0.127 54.578 54.840 -0.225 0.000 0.820 241 L CB 0.482 42.435 42.059 -0.177 0.000 1.204 241 L HN 0.414 nan 8.230 nan 0.000 0.424 242 I N 4.180 124.544 120.570 -0.343 0.000 2.307 242 I HA 0.306 4.510 4.170 0.057 0.000 0.289 242 I C -0.642 175.266 176.117 -0.349 0.000 1.021 242 I CA -0.188 60.977 61.300 -0.225 0.000 1.224 242 I CB 0.480 38.398 38.000 -0.138 0.000 1.376 242 I HN 0.282 nan 8.210 nan 0.000 0.470 243 F N 4.945 124.867 119.950 -0.046 0.000 2.415 243 F HA 0.441 5.003 4.527 0.057 0.000 0.348 243 F C 0.520 176.296 175.800 -0.040 0.000 1.119 243 F CA -0.457 57.515 58.000 -0.048 0.000 1.069 243 F CB 1.087 40.053 39.000 -0.057 0.000 1.124 243 F HN 0.427 nan 8.300 nan 0.000 0.472 244 E N 3.133 123.399 120.200 0.110 0.000 2.244 244 E HA 0.185 4.570 4.350 0.057 0.000 0.260 244 E C -1.218 175.415 176.600 0.056 0.000 0.884 244 E CA -0.567 55.871 56.400 0.064 0.000 0.777 244 E CB 0.937 30.650 29.700 0.021 0.000 1.197 244 E HN 0.633 nan 8.360 nan 0.000 0.416 245 D N 1.815 122.244 120.400 0.049 0.000 2.686 245 D HA -0.207 4.467 4.640 0.057 0.000 0.235 245 D C -0.658 175.669 176.300 0.044 0.000 1.160 245 D CA 0.636 54.656 54.000 0.032 0.000 0.645 245 D CB -1.740 39.070 40.800 0.018 0.000 1.039 245 D HN 0.256 nan 8.370 nan 0.000 0.423 246 C N 1.404 120.750 119.300 0.076 0.000 2.322 246 C HA 0.404 4.898 4.460 0.057 0.000 0.343 246 C C 0.807 175.829 174.990 0.054 0.000 1.190 246 C CA -0.791 58.291 59.018 0.105 0.000 1.704 246 C CB -0.570 27.335 27.740 0.275 0.000 2.293 246 C HN 0.273 nan 8.230 nan 0.000 0.523 247 R N 6.276 126.805 120.500 0.048 0.000 2.254 247 R HA 0.706 5.080 4.340 0.057 0.000 0.318 247 R C -0.402 175.937 176.300 0.065 0.000 1.031 247 R CA -0.346 55.777 56.100 0.039 0.000 0.905 247 R CB 0.574 30.890 30.300 0.026 0.000 1.050 247 R HN 0.901 nan 8.270 nan 0.000 0.456 248 I N 1.426 122.046 120.570 0.083 0.000 2.730 248 I HA 0.646 4.851 4.170 0.057 0.000 0.298 248 I C -2.671 173.552 176.117 0.176 0.000 1.089 248 I CA -3.256 58.122 61.300 0.129 0.000 1.041 248 I CB 2.557 40.626 38.000 0.115 0.000 1.235 248 I HN 0.469 nan 8.210 nan 0.000 0.423 249 P HA 0.115 nan 4.420 nan 0.000 0.272 249 P C 0.034 177.494 177.300 0.267 0.000 1.240 249 P CA -0.322 62.882 63.100 0.173 0.000 0.791 249 P CB 0.804 32.597 31.700 0.155 0.000 0.978 250 K N 0.569 121.079 120.400 0.183 0.000 2.147 250 K HA -0.150 4.204 4.320 0.057 0.000 0.205 250 K C 0.454 177.279 176.600 0.373 0.000 1.049 250 K CA 1.662 58.097 56.287 0.246 0.000 0.936 250 K CB -0.638 31.896 32.500 0.056 0.000 0.722 250 K HN 0.160 nan 8.250 nan 0.000 0.446 251 D N 0.949 121.494 120.400 0.242 0.000 2.323 251 D HA 0.041 4.716 4.640 0.057 0.000 0.239 251 D C 0.702 177.105 176.300 0.171 0.000 1.129 251 D CA 0.269 54.386 54.000 0.194 0.000 0.865 251 D CB 0.388 41.281 40.800 0.155 0.000 0.913 251 D HN 0.236 nan 8.370 nan 0.000 0.517 252 S N 0.149 115.978 115.700 0.215 0.000 2.461 252 S HA 0.018 4.523 4.470 0.057 0.000 0.228 252 S C 1.167 175.717 174.600 -0.084 0.000 1.005 252 S CA -0.251 58.009 58.200 0.100 0.000 0.942 252 S CB 0.515 63.833 63.200 0.197 0.000 0.776 252 S HN 0.385 nan 8.310 nan 0.000 0.514 253 I N 2.882 123.396 120.570 -0.094 0.000 2.533 253 I HA 0.099 4.303 4.170 0.057 0.000 0.284 253 I C -0.636 175.242 176.117 -0.399 0.000 1.109 253 I CA -0.432 60.573 61.300 -0.491 0.000 1.412 253 I CB 0.580 38.268 38.000 -0.519 0.000 1.396 253 I HN 0.069 nan 8.210 nan 0.000 0.543 254 L N 9.489 130.391 121.223 -0.535 0.000 2.261 254 L HA 0.633 5.008 4.340 0.057 0.000 0.289 254 L C 0.313 176.986 176.870 -0.328 0.000 1.059 254 L CA 0.855 55.467 54.840 -0.379 0.000 0.816 254 L CB 0.180 41.990 42.059 -0.415 0.000 1.191 254 L HN 0.896 nan 8.230 nan 0.000 0.431 255 G N 4.052 112.741 108.800 -0.185 0.000 2.693 255 G HA2 -0.168 3.827 3.960 0.057 0.000 0.226 255 G HA3 -0.168 3.827 3.960 0.057 0.000 0.226 255 G C -0.523 174.275 174.900 -0.170 0.000 1.354 255 G CA -0.428 44.586 45.100 -0.144 0.000 0.873 255 G HN 0.702 nan 8.290 nan 0.000 0.562 256 E N 1.002 121.121 120.200 -0.135 0.000 2.318 256 E HA 0.444 4.828 4.350 0.057 0.000 0.265 256 E C -2.135 174.375 176.600 -0.150 0.000 1.069 256 E CA -1.474 54.866 56.400 -0.100 0.000 0.893 256 E CB 0.642 30.313 29.700 -0.048 0.000 1.076 256 E HN 0.265 nan 8.360 nan 0.000 0.414 257 P HA 0.047 nan 4.420 nan 0.000 0.265 257 P C 0.684 177.940 177.300 -0.075 0.000 1.193 257 P CA 0.833 63.872 63.100 -0.101 0.000 0.765 257 P CB 0.424 32.151 31.700 0.046 0.000 0.823 258 G N 2.531 111.277 108.800 -0.091 0.000 2.241 258 G HA2 -0.344 3.650 3.960 0.057 0.000 0.244 258 G HA3 -0.344 3.650 3.960 0.057 0.000 0.244 258 G C 0.967 175.835 174.900 -0.054 0.000 0.998 258 G CA 0.263 45.333 45.100 -0.050 0.000 0.621 258 G HN 0.478 nan 8.290 nan 0.000 0.519 259 M N 1.328 120.866 119.600 -0.103 0.000 2.630 259 M HA 0.132 4.647 4.480 0.057 0.000 0.254 259 M C 2.568 178.792 176.300 -0.127 0.000 1.092 259 M CA 1.239 56.464 55.300 -0.124 0.000 1.087 259 M CB -0.226 32.257 32.600 -0.196 0.000 1.453 259 M HN 0.355 nan 8.290 nan 0.000 0.509 260 G N 0.375 109.125 108.800 -0.083 0.000 2.469 260 G HA2 -0.275 3.720 3.960 0.057 0.000 0.220 260 G HA3 -0.275 3.720 3.960 0.057 0.000 0.220 260 G C 1.282 176.222 174.900 0.066 0.000 1.136 260 G CA 0.625 45.753 45.100 0.046 0.000 0.759 260 G HN 0.444 nan 8.290 nan 0.000 0.562 261 F N 1.206 121.105 119.950 -0.085 0.000 2.163 261 F HA 0.105 4.666 4.527 0.057 0.000 0.297 261 F C 2.592 178.315 175.800 -0.129 0.000 1.094 261 F CA 1.850 59.775 58.000 -0.125 0.000 1.290 261 F CB -0.042 38.906 39.000 -0.087 0.000 1.017 261 F HN 0.115 nan 8.300 nan 0.000 0.483 262 K N 0.615 121.030 120.400 0.024 0.000 2.057 262 K HA -0.177 4.178 4.320 0.057 0.000 0.207 262 K C 2.086 178.577 176.600 -0.182 0.000 1.049 262 K CA 2.036 58.288 56.287 -0.058 0.000 0.931 262 K CB -0.356 32.134 32.500 -0.016 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.440 263 I N 0.946 121.336 120.570 -0.299 0.000 2.252 263 I HA -0.242 3.962 4.170 0.057 0.000 0.245 263 I C 2.486 178.542 176.117 -0.101 0.000 1.102 263 I CA 1.122 62.158 61.300 -0.440 0.000 1.385 263 I CB -0.312 37.334 38.000 -0.590 0.000 1.064 263 I HN 0.263 nan 8.210 nan 0.000 0.414 264 A N 0.670 123.346 122.820 -0.240 0.000 1.877 264 A HA -0.200 4.155 4.320 0.057 0.000 0.216 264 A C 2.328 179.758 177.584 -0.257 0.000 1.186 264 A CA 1.461 53.242 52.037 -0.427 0.000 0.620 264 A CB -0.408 17.941 19.000 -1.084 0.000 0.822 264 A HN 0.249 nan 8.150 nan 0.000 0.443 265 M N -0.442 118.927 119.600 -0.385 0.000 2.099 265 M HA -0.148 4.366 4.480 0.057 0.000 0.262 265 M C 2.216 178.440 176.300 -0.126 0.000 1.067 265 M CA 1.501 56.624 55.300 -0.295 0.000 1.124 265 M CB -1.605 30.783 32.600 -0.353 0.000 1.353 265 M HN 0.528 nan 8.290 nan 0.000 0.410 266 Q N -0.888 118.879 119.800 -0.054 0.000 2.224 266 Q HA -0.096 4.278 4.340 0.057 0.000 0.203 266 Q C 1.954 177.995 176.000 0.069 0.000 0.970 266 Q CA 1.676 57.492 55.803 0.021 0.000 0.865 266 Q CB -0.194 28.637 28.738 0.155 0.000 0.922 266 Q HN 0.516 nan 8.270 nan 0.000 0.445 267 T N 1.255 115.863 114.554 0.090 0.000 2.737 267 T HA -0.080 4.305 4.350 0.057 0.000 0.265 267 T C 1.814 176.477 174.700 -0.061 0.000 1.038 267 T CA 0.798 62.933 62.100 0.057 0.000 1.144 267 T CB -0.147 68.799 68.868 0.130 0.000 0.866 267 T HN 0.175 nan 8.240 nan 0.000 0.434 268 L N 1.035 122.201 121.223 -0.094 0.000 2.191 268 L HA -0.111 4.263 4.340 0.057 0.000 0.212 268 L C 2.408 179.266 176.870 -0.020 0.000 1.103 268 L CA 0.927 55.703 54.840 -0.106 0.000 0.769 268 L CB -0.572 41.433 42.059 -0.090 0.000 0.908 268 L HN 0.178 nan 8.230 nan 0.000 0.438 269 D N 0.023 120.427 120.400 0.006 0.000 2.104 269 D HA -0.208 4.467 4.640 0.057 0.000 0.194 269 D C 2.304 178.770 176.300 0.277 0.000 0.994 269 D CA 1.520 55.565 54.000 0.074 0.000 0.830 269 D CB -0.120 40.624 40.800 -0.093 0.000 0.959 269 D HN 0.357 nan 8.370 nan 0.000 0.452 270 M N 0.298 120.058 119.600 0.268 0.000 2.099 270 M HA -0.028 4.486 4.480 0.057 0.000 0.262 270 M C 2.462 178.929 176.300 0.279 0.000 1.067 270 M CA 1.586 57.039 55.300 0.255 0.000 1.124 270 M CB -0.634 32.036 32.600 0.116 0.000 1.353 270 M HN -0.004 nan 8.290 nan 0.000 0.410 271 G N 0.546 109.421 108.800 0.124 0.000 2.469 271 G HA2 -0.234 3.760 3.960 0.057 0.000 0.220 271 G HA3 -0.234 3.760 3.960 0.057 0.000 0.220 271 G C 1.649 176.589 174.900 0.067 0.000 1.136 271 G CA 0.856 45.987 45.100 0.052 0.000 0.759 271 G HN 0.389 nan 8.290 nan 0.000 0.562 272 R N -0.270 120.274 120.500 0.074 0.000 2.120 272 R HA 0.038 4.413 4.340 0.057 0.000 0.234 272 R C 2.513 178.872 176.300 0.099 0.000 1.123 272 R CA 0.967 57.111 56.100 0.074 0.000 0.975 272 R CB -0.307 30.038 30.300 0.075 0.000 0.866 272 R HN 0.431 nan 8.270 nan 0.000 0.446 273 I N -0.526 120.142 120.570 0.163 0.000 2.315 273 I HA -0.143 4.061 4.170 0.057 0.000 0.248 273 I C 2.505 178.646 176.117 0.041 0.000 1.117 273 I CA 1.319 62.708 61.300 0.149 0.000 1.404 273 I CB -0.536 37.618 38.000 0.258 0.000 1.071 273 I HN 0.281 nan 8.210 nan 0.000 0.419 274 G N 1.535 110.372 108.800 0.062 0.000 2.421 274 G HA2 -0.198 3.796 3.960 0.057 0.000 0.216 274 G HA3 -0.198 3.796 3.960 0.057 0.000 0.216 274 G C 1.573 176.423 174.900 -0.084 0.000 1.171 274 G CA 0.568 45.595 45.100 -0.122 0.000 0.775 274 G HN 0.171 nan 8.290 nan 0.000 0.543 275 I N 1.934 122.496 120.570 -0.012 0.000 2.252 275 I HA -0.057 4.147 4.170 0.057 0.000 0.245 275 I C 3.260 179.396 176.117 0.032 0.000 1.102 275 I CA 0.908 62.220 61.300 0.020 0.000 1.385 275 I CB -1.393 36.629 38.000 0.037 0.000 1.064 275 I HN 0.254 nan 8.210 nan 0.000 0.414 276 A N 0.559 123.393 122.820 0.023 0.000 1.908 276 A HA -0.207 4.147 4.320 0.057 0.000 0.218 276 A C 2.587 180.163 177.584 -0.013 0.000 1.181 276 A CA 2.341 54.386 52.037 0.014 0.000 0.627 276 A CB -0.800 18.215 19.000 0.025 0.000 0.818 276 A HN 0.444 nan 8.150 nan 0.000 0.445 277 S N -0.809 114.863 115.700 -0.046 0.000 2.383 277 S HA -0.187 4.317 4.470 0.057 0.000 0.227 277 S C 2.097 176.662 174.600 -0.058 0.000 1.026 277 S CA 1.223 59.382 58.200 -0.068 0.000 0.981 277 S CB -0.323 62.779 63.200 -0.163 0.000 0.818 277 S HN 0.728 nan 8.310 nan 0.000 0.472 278 Q N 1.311 121.080 119.800 -0.051 0.000 2.030 278 Q HA -0.179 4.195 4.340 0.057 0.000 0.204 278 Q C 2.264 178.264 176.000 -0.001 0.000 0.986 278 Q CA 1.678 57.472 55.803 -0.014 0.000 0.843 278 Q CB -0.398 28.360 28.738 0.032 0.000 0.904 278 Q HN 0.546 nan 8.270 nan 0.000 0.420 279 A N 0.822 123.649 122.820 0.011 0.000 1.933 279 A HA -0.157 4.197 4.320 0.057 0.000 0.218 279 A C 2.111 179.683 177.584 -0.020 0.000 1.175 279 A CA 1.302 53.342 52.037 0.004 0.000 0.628 279 A CB -0.705 18.303 19.000 0.014 0.000 0.814 279 A HN 0.462 nan 8.150 nan 0.000 0.444 280 L N -0.696 120.509 121.223 -0.030 0.000 2.042 280 L HA -0.151 4.223 4.340 0.057 0.000 0.210 280 L C 2.829 179.675 176.870 -0.041 0.000 1.076 280 L CA 1.169 55.982 54.840 -0.046 0.000 0.749 280 L CB -0.898 41.126 42.059 -0.058 0.000 0.893 280 L HN 0.476 nan 8.230 nan 0.000 0.432 281 G N 0.328 109.108 108.800 -0.033 0.000 2.418 281 G HA2 -0.209 3.785 3.960 0.057 0.000 0.217 281 G HA3 -0.209 3.785 3.960 0.057 0.000 0.217 281 G C 1.592 176.451 174.900 -0.068 0.000 1.158 281 G CA 0.771 45.850 45.100 -0.034 0.000 0.771 281 G HN 0.285 nan 8.290 nan 0.000 0.545 282 I N 1.408 121.937 120.570 -0.067 0.000 2.179 282 I HA -0.149 4.055 4.170 0.057 0.000 0.242 282 I C 3.307 179.343 176.117 -0.135 0.000 1.088 282 I CA 1.019 62.257 61.300 -0.102 0.000 1.357 282 I CB -0.256 37.725 38.000 -0.032 0.000 1.051 282 I HN 0.231 nan 8.210 nan 0.000 0.409 283 A N 0.163 122.940 122.820 -0.071 0.000 1.883 283 A HA -0.316 4.038 4.320 0.057 0.000 0.217 283 A C 2.256 179.798 177.584 -0.070 0.000 1.186 283 A CA 2.189 54.192 52.037 -0.056 0.000 0.624 283 A CB -0.730 18.249 19.000 -0.036 0.000 0.822 283 A HN 0.439 nan 8.150 nan 0.000 0.444 284 Q N -0.880 118.881 119.800 -0.065 0.000 2.084 284 Q HA -0.140 4.235 4.340 0.057 0.000 0.202 284 Q C 2.153 178.123 176.000 -0.049 0.000 0.978 284 Q CA 2.545 58.322 55.803 -0.043 0.000 0.844 284 Q CB -0.810 27.916 28.738 -0.019 0.000 0.898 284 Q HN 0.554 nan 8.270 nan 0.000 0.426 285 T N -0.942 113.548 114.554 -0.107 0.000 2.867 285 T HA -0.019 4.365 4.350 0.057 0.000 0.268 285 T C 1.577 176.154 174.700 -0.204 0.000 1.057 285 T CA 1.271 63.298 62.100 -0.121 0.000 1.136 285 T CB -0.399 68.364 68.868 -0.174 0.000 0.874 285 T HN 0.438 nan 8.240 nan 0.000 0.466 286 A N 1.171 123.798 122.820 -0.322 0.000 1.902 286 A HA 0.033 4.387 4.320 0.057 0.000 0.217 286 A C 2.200 179.783 177.584 -0.002 0.000 1.181 286 A CA 1.615 53.580 52.037 -0.120 0.000 0.623 286 A CB -0.840 18.122 19.000 -0.064 0.000 0.818 286 A HN 0.523 nan 8.150 nan 0.000 0.443 287 L N 0.243 121.458 121.223 -0.015 0.000 2.005 287 L HA -0.130 4.244 4.340 0.057 0.000 0.207 287 L C 1.683 178.570 176.870 0.029 0.000 1.072 287 L CA 2.555 57.401 54.840 0.011 0.000 0.744 287 L CB -0.841 41.217 42.059 -0.001 0.000 0.895 287 L HN 0.353 nan 8.230 nan 0.000 0.433 288 D N -0.664 119.751 120.400 0.026 0.000 2.133 288 D HA -0.298 4.376 4.640 0.057 0.000 0.192 288 D C 2.410 178.751 176.300 0.069 0.000 1.001 288 D CA 1.754 55.780 54.000 0.043 0.000 0.844 288 D CB -0.989 39.842 40.800 0.050 0.000 0.944 288 D HN 0.582 nan 8.370 nan 0.000 0.447 289 C N 1.160 120.514 119.300 0.090 0.000 2.413 289 C HA -0.050 4.444 4.460 0.057 0.000 0.276 289 C C 2.925 177.987 174.990 0.119 0.000 1.236 289 C CA 1.641 60.732 59.018 0.122 0.000 1.735 289 C CB -1.100 26.739 27.740 0.166 0.000 2.031 289 C HN 0.350 nan 8.230 nan 0.000 0.474 290 A N -0.270 122.605 122.820 0.092 0.000 1.930 290 A HA -0.007 4.347 4.320 0.057 0.000 0.217 290 A C 2.338 179.995 177.584 0.122 0.000 1.175 290 A CA 2.116 54.211 52.037 0.098 0.000 0.627 290 A CB -0.785 18.252 19.000 0.062 0.000 0.815 290 A HN 0.488 nan 8.150 nan 0.000 0.443 291 V N 0.681 120.647 119.914 0.088 0.000 2.270 291 V HA -0.266 3.888 4.120 0.057 0.000 0.245 291 V C 2.418 178.558 176.094 0.076 0.000 1.043 291 V CA 2.328 64.671 62.300 0.072 0.000 1.014 291 V CB -1.123 30.729 31.823 0.047 0.000 0.645 291 V HN 0.745 nan 8.190 nan 0.000 0.447 292 N N -0.606 118.142 118.700 0.080 0.000 2.094 292 N HA -0.271 4.503 4.740 0.057 0.000 0.191 292 N C 1.817 177.376 175.510 0.081 0.000 1.023 292 N CA 2.034 55.126 53.050 0.068 0.000 0.857 292 N CB -0.364 38.165 38.487 0.070 0.000 1.013 292 N HN 0.578 nan 8.380 nan 0.000 0.426 293 Y N 0.266 120.578 120.300 0.020 0.000 2.200 293 Y HA 0.001 4.586 4.550 0.059 0.000 0.290 293 Y C 2.245 178.155 175.900 0.017 0.000 1.137 293 Y CA 1.656 59.767 58.100 0.018 0.000 1.163 293 Y CB -0.555 37.918 38.460 0.021 0.000 0.988 293 Y HN 0.183 nan 8.280 nan 0.000 0.518 294 A N -0.009 122.904 122.820 0.155 0.000 1.930 294 A HA -0.134 4.220 4.320 0.057 0.000 0.217 294 A C 2.010 179.597 177.584 0.005 0.000 1.175 294 A CA 1.646 53.737 52.037 0.090 0.000 0.627 294 A CB -0.488 18.579 19.000 0.112 0.000 0.815 294 A HN 0.496 nan 8.150 nan 0.000 0.443 295 E N 0.112 120.312 120.200 0.000 0.000 2.338 295 E HA -0.088 4.296 4.350 0.057 0.000 0.197 295 E C 0.662 177.229 176.600 -0.054 0.000 1.007 295 E CA 0.715 57.105 56.400 -0.016 0.000 0.849 295 E CB -0.113 29.585 29.700 -0.005 0.000 0.774 295 E HN 0.632 nan 8.360 nan 0.000 0.506 296 N N 0.325 118.958 118.700 -0.113 0.000 2.193 296 N HA 0.001 4.775 4.740 0.057 0.000 0.210 296 N C 0.419 175.792 175.510 -0.228 0.000 1.215 296 N CA -0.081 52.881 53.050 -0.147 0.000 0.901 296 N CB 0.868 39.276 38.487 -0.132 0.000 1.060 296 N HN -0.070 nan 8.380 nan 0.000 0.508 297 R N 1.333 121.633 120.500 -0.332 0.000 2.357 297 R HA 0.307 4.681 4.340 0.057 0.000 0.296 297 R C -0.298 175.914 176.300 -0.148 0.000 1.052 297 R CA 0.106 55.998 56.100 -0.346 0.000 0.988 297 R CB 0.384 30.342 30.300 -0.570 0.000 1.025 297 R HN -0.165 nan 8.270 nan 0.000 0.469 298 M N 2.799 122.336 119.600 -0.104 0.000 2.472 298 M HA 0.651 5.165 4.480 0.057 0.000 0.331 298 M C -0.718 175.562 176.300 -0.034 0.000 1.170 298 M CA -0.820 54.450 55.300 -0.050 0.000 1.009 298 M CB 1.804 34.373 32.600 -0.052 0.000 1.672 298 M HN 0.778 nan 8.290 nan 0.000 0.453 299 A N 1.836 124.665 122.820 0.015 0.000 2.547 299 A HA 0.738 5.092 4.320 0.057 0.000 0.297 299 A C -0.819 176.851 177.584 0.142 0.000 1.056 299 A CA -0.654 51.382 52.037 -0.002 0.000 0.688 299 A CB 0.638 19.706 19.000 0.113 0.000 1.282 299 A HN 0.834 nan 8.150 nan 0.000 0.400 300 F N 0.685 120.629 119.950 -0.010 0.000 3.048 300 F HA -0.182 4.340 4.527 -0.009 0.000 0.269 300 F C 1.652 177.444 175.800 -0.012 0.000 0.960 300 F CA 1.772 59.766 58.000 -0.011 0.000 0.909 300 F CB -1.340 37.653 39.000 -0.010 0.000 0.837 300 F HN 2.175 nan 8.300 nan 0.000 0.768 301 G N -1.445 107.394 108.800 0.064 0.000 2.143 301 G HA2 0.162 4.156 3.960 0.057 0.000 0.249 301 G HA3 0.162 4.156 3.960 0.057 0.000 0.249 301 G C 0.076 174.999 174.900 0.038 0.000 0.981 301 G CA 0.089 45.213 45.100 0.040 0.000 0.665 301 G HN 1.819 nan 8.290 nan 0.000 0.528 302 A N -1.086 121.763 122.820 0.050 0.000 2.609 302 A HA 0.909 5.263 4.320 0.057 0.000 0.291 302 A C -3.007 174.594 177.584 0.028 0.000 1.096 302 A CA -0.951 51.106 52.037 0.034 0.000 0.684 302 A CB 1.187 20.212 19.000 0.041 0.000 1.282 302 A HN 0.090 nan 8.150 nan 0.000 0.412 303 P HA 0.249 nan 4.420 nan 0.000 0.270 303 P C 0.896 178.212 177.300 0.027 0.000 1.223 303 P CA -0.254 62.848 63.100 0.002 0.000 0.785 303 P CB 0.387 32.083 31.700 -0.007 0.000 0.923 304 L N 0.812 122.052 121.223 0.028 0.000 2.079 304 L HA -0.185 4.189 4.340 0.057 0.000 0.210 304 L C 2.134 179.034 176.870 0.050 0.000 1.081 304 L CA 2.252 57.126 54.840 0.057 0.000 0.752 304 L CB -1.534 40.571 42.059 0.076 0.000 0.896 304 L HN 0.492 nan 8.230 nan 0.000 0.433 305 T N -3.634 110.944 114.554 0.040 0.000 3.077 305 T HA -0.108 4.276 4.350 0.057 0.000 0.269 305 T C 1.640 176.362 174.700 0.036 0.000 1.146 305 T CA 0.581 62.706 62.100 0.041 0.000 1.091 305 T CB -0.161 68.727 68.868 0.034 0.000 0.892 305 T HN 0.207 nan 8.240 nan 0.000 0.533 306 K N 0.496 120.913 120.400 0.030 0.000 2.361 306 K HA 0.264 4.618 4.320 0.057 0.000 0.196 306 K C 0.613 177.222 176.600 0.013 0.000 1.039 306 K CA 0.047 56.347 56.287 0.023 0.000 1.001 306 K CB -0.071 32.442 32.500 0.021 0.000 0.795 306 K HN 0.467 nan 8.250 nan 0.000 0.495 307 L N 1.911 123.143 121.223 0.014 0.000 2.360 307 L HA 0.079 4.453 4.340 0.057 0.000 0.276 307 L C 1.795 178.658 176.870 -0.011 0.000 1.121 307 L CA -0.092 54.740 54.840 -0.013 0.000 0.845 307 L CB 0.637 42.690 42.059 -0.010 0.000 1.143 307 L HN 0.056 nan 8.230 nan 0.000 0.452 308 Q N 2.033 121.800 119.800 -0.055 0.000 2.096 308 Q HA -0.166 4.208 4.340 0.057 0.000 0.204 308 Q C 1.952 177.885 176.000 -0.112 0.000 0.982 308 Q CA 1.353 57.107 55.803 -0.081 0.000 0.850 308 Q CB -0.027 28.581 28.738 -0.216 0.000 0.901 308 Q HN 0.709 nan 8.270 nan 0.000 0.422 309 V N 1.054 120.877 119.914 -0.152 0.000 2.407 309 V HA -0.240 3.914 4.120 0.057 0.000 0.248 309 V C 2.178 178.300 176.094 0.046 0.000 1.055 309 V CA 1.167 63.400 62.300 -0.112 0.000 1.049 309 V CB -0.433 31.328 31.823 -0.103 0.000 0.662 309 V HN 0.360 nan 8.190 nan 0.000 0.455 310 I N 0.021 120.619 120.570 0.047 0.000 2.252 310 I HA -0.232 3.973 4.170 0.057 0.000 0.245 310 I C 2.581 178.766 176.117 0.114 0.000 1.102 310 I CA 1.576 62.923 61.300 0.079 0.000 1.385 310 I CB -1.221 36.819 38.000 0.066 0.000 1.064 310 I HN 0.452 nan 8.210 nan 0.000 0.414 311 Q N -0.240 119.642 119.800 0.138 0.000 2.084 311 Q HA -0.194 4.180 4.340 0.057 0.000 0.202 311 Q C 2.316 178.456 176.000 0.234 0.000 0.978 311 Q CA 1.443 57.347 55.803 0.169 0.000 0.844 311 Q CB -0.222 28.627 28.738 0.184 0.000 0.898 311 Q HN 0.285 nan 8.270 nan 0.000 0.426 312 F N 1.458 121.413 119.950 0.008 0.000 2.069 312 F HA -0.209 4.354 4.527 0.061 0.000 0.298 312 F C 2.201 178.007 175.800 0.011 0.000 1.113 312 F CA 1.343 59.347 58.000 0.007 0.000 1.214 312 F CB -0.431 38.572 39.000 0.004 0.000 0.978 312 F HN -0.038 nan 8.300 nan 0.000 0.474 313 K N 0.070 120.597 120.400 0.211 0.000 2.044 313 K HA -0.211 4.143 4.320 0.057 0.000 0.210 313 K C 2.097 178.744 176.600 0.078 0.000 1.049 313 K CA 1.743 58.102 56.287 0.120 0.000 0.927 313 K CB -0.657 31.902 32.500 0.099 0.000 0.713 313 K HN 0.265 nan 8.250 nan 0.000 0.443 314 L N 0.185 121.454 121.223 0.077 0.000 2.093 314 L HA -0.162 4.212 4.340 0.057 0.000 0.208 314 L C 2.573 179.454 176.870 0.018 0.000 1.085 314 L CA 0.976 55.844 54.840 0.048 0.000 0.755 314 L CB -0.545 41.546 42.059 0.053 0.000 0.904 314 L HN 0.232 nan 8.230 nan 0.000 0.435 315 A N -0.131 122.690 122.820 0.001 0.000 1.898 315 A HA -0.212 4.142 4.320 0.057 0.000 0.216 315 A C 1.934 179.484 177.584 -0.057 0.000 1.181 315 A CA 1.826 53.832 52.037 -0.051 0.000 0.620 315 A CB -0.445 18.480 19.000 -0.125 0.000 0.819 315 A HN 0.329 nan 8.150 nan 0.000 0.442 316 D N -0.325 120.049 120.400 -0.045 0.000 2.117 316 D HA -0.140 4.534 4.640 0.057 0.000 0.197 316 D C 2.014 178.304 176.300 -0.016 0.000 0.987 316 D CA 1.454 55.434 54.000 -0.033 0.000 0.829 316 D CB -0.357 40.440 40.800 -0.005 0.000 0.961 316 D HN 0.499 nan 8.370 nan 0.000 0.460 317 M N 0.719 120.319 119.600 0.000 0.000 2.065 317 M HA -0.168 4.346 4.480 0.057 0.000 0.259 317 M C 2.375 178.666 176.300 -0.016 0.000 1.069 317 M CA 1.785 57.087 55.300 0.002 0.000 1.110 317 M CB -0.260 32.350 32.600 0.017 0.000 1.328 317 M HN -0.026 nan 8.290 nan 0.000 0.405 318 A N 0.073 122.880 122.820 -0.021 0.000 1.902 318 A HA -0.164 4.190 4.320 0.057 0.000 0.217 318 A C 2.118 179.674 177.584 -0.048 0.000 1.181 318 A CA 1.529 53.546 52.037 -0.034 0.000 0.623 318 A CB -0.876 18.105 19.000 -0.031 0.000 0.818 318 A HN 0.439 nan 8.150 nan 0.000 0.443 319 L N -0.198 120.995 121.223 -0.050 0.000 2.017 319 L HA -0.045 4.329 4.340 0.057 0.000 0.208 319 L C 2.702 179.539 176.870 -0.054 0.000 1.073 319 L CA 2.257 57.064 54.840 -0.056 0.000 0.745 319 L CB -0.972 41.052 42.059 -0.059 0.000 0.894 319 L HN 0.345 nan 8.230 nan 0.000 0.432 320 A N -0.704 122.090 122.820 -0.043 0.000 1.908 320 A HA -0.220 4.134 4.320 0.057 0.000 0.218 320 A C 2.244 179.796 177.584 -0.054 0.000 1.181 320 A CA 2.069 54.082 52.037 -0.040 0.000 0.627 320 A CB -1.013 17.973 19.000 -0.023 0.000 0.818 320 A HN 0.509 nan 8.150 nan 0.000 0.445 321 L N -0.061 121.127 121.223 -0.058 0.000 2.044 321 L HA -0.078 4.296 4.340 0.057 0.000 0.205 321 L C 2.129 178.928 176.870 -0.118 0.000 1.075 321 L CA 2.361 57.155 54.840 -0.077 0.000 0.747 321 L CB -0.735 41.284 42.059 -0.066 0.000 0.903 321 L HN 0.506 nan 8.230 nan 0.000 0.435 322 E N -1.017 119.113 120.200 -0.117 0.000 2.072 322 E HA -0.203 4.181 4.350 0.057 0.000 0.191 322 E C 2.229 178.726 176.600 -0.170 0.000 0.985 322 E CA 1.198 57.502 56.400 -0.159 0.000 0.801 322 E CB -0.205 29.422 29.700 -0.123 0.000 0.750 322 E HN 0.541 nan 8.360 nan 0.000 0.452 323 S N 0.533 116.162 115.700 -0.118 0.000 2.359 323 S HA -0.241 4.263 4.470 0.057 0.000 0.223 323 S C 2.140 176.674 174.600 -0.109 0.000 1.039 323 S CA 1.422 59.563 58.200 -0.098 0.000 1.042 323 S CB -0.225 62.935 63.200 -0.066 0.000 0.915 323 S HN 0.360 nan 8.310 nan 0.000 0.439 324 A N 1.596 124.353 122.820 -0.104 0.000 1.908 324 A HA -0.146 4.208 4.320 0.057 0.000 0.218 324 A C 2.194 179.682 177.584 -0.160 0.000 1.181 324 A CA 1.917 53.894 52.037 -0.099 0.000 0.627 324 A CB -0.809 18.146 19.000 -0.076 0.000 0.818 324 A HN 0.641 nan 8.150 nan 0.000 0.445 325 R N -0.350 119.996 120.500 -0.256 0.000 2.083 325 R HA -0.104 4.270 4.340 0.057 0.000 0.237 325 R C 2.019 177.985 176.300 -0.558 0.000 1.137 325 R CA 1.745 57.559 56.100 -0.477 0.000 0.951 325 R CB -0.441 29.478 30.300 -0.636 0.000 0.851 325 R HN 0.533 nan 8.270 nan 0.000 0.434 326 L N 0.621 121.614 121.223 -0.382 0.000 2.046 326 L HA -0.200 4.174 4.340 0.057 0.000 0.208 326 L C 2.469 179.299 176.870 -0.067 0.000 1.077 326 L CA 1.100 55.813 54.840 -0.211 0.000 0.747 326 L CB -0.435 41.550 42.059 -0.123 0.000 0.896 326 L HN 0.277 nan 8.230 nan 0.000 0.432 327 L N -0.757 120.427 121.223 -0.065 0.000 2.079 327 L HA -0.223 4.151 4.340 0.057 0.000 0.210 327 L C 2.628 179.519 176.870 0.035 0.000 1.081 327 L CA 1.542 56.379 54.840 -0.006 0.000 0.752 327 L CB -0.874 41.178 42.059 -0.012 0.000 0.896 327 L HN 0.283 nan 8.230 nan 0.000 0.433 328 T N -1.624 112.938 114.554 0.013 0.000 2.737 328 T HA -0.177 4.207 4.350 0.057 0.000 0.265 328 T C 1.454 176.300 174.700 0.244 0.000 1.038 328 T CA 1.241 63.398 62.100 0.095 0.000 1.144 328 T CB -0.284 68.619 68.868 0.058 0.000 0.866 328 T HN 0.314 nan 8.240 nan 0.000 0.434 329 W N 2.082 123.368 121.300 -0.023 0.000 2.363 329 W HA 0.103 4.797 4.660 0.058 0.000 0.296 329 W C 2.541 179.043 176.519 -0.028 0.000 1.212 329 W CA -0.098 57.229 57.345 -0.031 0.000 1.260 329 W CB -1.017 28.420 29.460 -0.039 0.000 1.131 329 W HN 0.227 nan 8.180 nan 0.000 0.530 330 R N 0.711 121.336 120.500 0.209 0.000 2.096 330 R HA -0.187 4.187 4.340 0.057 0.000 0.240 330 R C 2.227 178.577 176.300 0.083 0.000 1.139 330 R CA 2.406 58.574 56.100 0.113 0.000 0.952 330 R CB -0.681 29.668 30.300 0.082 0.000 0.854 330 R HN 0.024 nan 8.270 nan 0.000 0.436 331 A N 0.668 123.543 122.820 0.092 0.000 1.902 331 A HA -0.071 4.284 4.320 0.057 0.000 0.217 331 A C 2.414 179.969 177.584 -0.049 0.000 1.181 331 A CA 1.656 53.735 52.037 0.070 0.000 0.623 331 A CB -0.871 18.197 19.000 0.114 0.000 0.818 331 A HN 0.581 nan 8.150 nan 0.000 0.443 332 A N -0.559 122.268 122.820 0.012 0.000 1.908 332 A HA -0.159 4.195 4.320 0.057 0.000 0.218 332 A C 2.274 179.820 177.584 -0.064 0.000 1.181 332 A CA 1.920 53.958 52.037 0.001 0.000 0.627 332 A CB -0.544 18.507 19.000 0.084 0.000 0.818 332 A HN 0.543 nan 8.150 nan 0.000 0.445 333 M N -0.867 118.711 119.600 -0.036 0.000 2.175 333 M HA -0.048 4.466 4.480 0.057 0.000 0.264 333 M C 2.107 178.375 176.300 -0.053 0.000 1.063 333 M CA 1.136 56.406 55.300 -0.049 0.000 1.119 333 M CB -0.439 32.144 32.600 -0.028 0.000 1.377 333 M HN 0.376 nan 8.290 nan 0.000 0.415 334 L N 0.130 121.330 121.223 -0.038 0.000 2.017 334 L HA -0.245 4.129 4.340 0.057 0.000 0.208 334 L C 2.562 179.393 176.870 -0.066 0.000 1.073 334 L CA 1.451 56.289 54.840 -0.003 0.000 0.745 334 L CB -0.692 41.421 42.059 0.090 0.000 0.894 334 L HN 0.287 nan 8.230 nan 0.000 0.432 335 K N 0.271 120.466 120.400 -0.343 0.000 2.009 335 K HA -0.233 4.121 4.320 0.057 0.000 0.210 335 K C 1.681 178.119 176.600 -0.270 0.000 1.049 335 K CA 2.073 58.001 56.287 -0.598 0.000 0.929 335 K CB -0.104 31.646 32.500 -1.250 0.000 0.714 335 K HN 0.201 nan 8.250 nan 0.000 0.440 336 D N 0.406 120.693 120.400 -0.188 0.000 2.263 336 D HA -0.126 4.549 4.640 0.057 0.000 0.208 336 D C 1.017 177.280 176.300 -0.062 0.000 0.971 336 D CA 0.815 54.758 54.000 -0.094 0.000 0.867 336 D CB -0.167 40.607 40.800 -0.044 0.000 0.929 336 D HN 0.316 nan 8.370 nan 0.000 0.492 337 N N 0.702 119.370 118.700 -0.052 0.000 2.270 337 N HA -0.029 4.745 4.740 0.057 0.000 0.198 337 N C -0.203 175.301 175.510 -0.010 0.000 1.117 337 N CA 0.092 53.127 53.050 -0.025 0.000 0.845 337 N CB 0.539 39.016 38.487 -0.016 0.000 0.980 337 N HN -0.044 nan 8.380 nan 0.000 0.486 338 K N 0.332 120.726 120.400 -0.009 0.000 3.117 338 K HA -0.134 4.220 4.320 0.057 0.000 0.269 338 K C -0.506 176.121 176.600 0.044 0.000 1.098 338 K CA 0.815 57.111 56.287 0.015 0.000 0.785 338 K CB -1.543 30.955 32.500 -0.004 0.000 1.242 338 K HN 0.238 nan 8.250 nan 0.000 0.491 339 K N 0.029 120.475 120.400 0.077 0.000 2.221 339 K HA 0.487 4.841 4.320 0.057 0.000 0.243 339 K C -2.431 174.267 176.600 0.163 0.000 0.968 339 K CA -2.349 53.990 56.287 0.086 0.000 0.846 339 K CB 0.864 33.403 32.500 0.065 0.000 1.141 339 K HN -0.226 nan 8.250 nan 0.000 0.434 340 P HA -0.006 nan 4.420 nan 0.000 0.264 340 P C -0.219 177.122 177.300 0.069 0.000 1.183 340 P CA 0.253 63.351 63.100 -0.002 0.000 0.763 340 P CB -0.006 31.678 31.700 -0.028 0.000 0.807 341 F N 0.149 120.055 119.950 -0.073 0.000 2.944 341 F HA 0.407 4.969 4.527 0.057 0.000 0.332 341 F C 0.892 176.626 175.800 -0.110 0.000 1.215 341 F CA -0.353 57.602 58.000 -0.075 0.000 1.079 341 F CB -1.081 37.888 39.000 -0.052 0.000 1.272 341 F HN 0.008 nan 8.300 nan 0.000 0.509 342 I N 1.082 121.377 120.570 -0.458 0.000 2.142 342 I HA -0.228 3.976 4.170 0.057 0.000 0.240 342 I C 2.721 178.638 176.117 -0.332 0.000 1.078 342 I CA 1.696 62.719 61.300 -0.461 0.000 1.343 342 I CB -0.308 37.300 38.000 -0.654 0.000 1.046 342 I HN 0.243 nan 8.210 nan 0.000 0.405 343 K N 1.030 121.194 120.400 -0.393 0.000 2.057 343 K HA -0.229 4.125 4.320 0.057 0.000 0.207 343 K C 1.985 178.556 176.600 -0.049 0.000 1.049 343 K CA 1.805 57.979 56.287 -0.187 0.000 0.931 343 K CB 0.072 32.513 32.500 -0.098 0.000 0.714 343 K HN 0.208 nan 8.250 nan 0.000 0.440 344 E N 0.315 120.511 120.200 -0.007 0.000 2.072 344 E HA -0.106 4.278 4.350 0.057 0.000 0.191 344 E C 1.826 178.477 176.600 0.085 0.000 0.985 344 E CA 1.239 57.673 56.400 0.056 0.000 0.801 344 E CB -0.231 29.525 29.700 0.092 0.000 0.750 344 E HN 0.410 nan 8.360 nan 0.000 0.452 345 A N 1.193 124.094 122.820 0.134 0.000 1.908 345 A HA -0.145 4.209 4.320 0.057 0.000 0.218 345 A C 2.385 180.017 177.584 0.079 0.000 1.181 345 A CA 1.993 54.120 52.037 0.151 0.000 0.627 345 A CB -0.954 18.199 19.000 0.256 0.000 0.818 345 A HN 0.290 nan 8.150 nan 0.000 0.445 346 A N -0.625 122.218 122.820 0.038 0.000 1.902 346 A HA -0.144 4.210 4.320 0.057 0.000 0.217 346 A C 2.282 179.884 177.584 0.031 0.000 1.181 346 A CA 1.852 53.905 52.037 0.027 0.000 0.623 346 A CB -0.562 18.444 19.000 0.009 0.000 0.818 346 A HN 0.533 nan 8.150 nan 0.000 0.443 347 M N -0.645 118.972 119.600 0.029 0.000 2.080 347 M HA -0.209 4.305 4.480 0.057 0.000 0.260 347 M C 2.595 178.910 176.300 0.024 0.000 1.068 347 M CA 1.620 56.935 55.300 0.027 0.000 1.109 347 M CB -0.543 32.073 32.600 0.027 0.000 1.342 347 M HN 0.519 nan 8.290 nan 0.000 0.405 348 A N 0.186 123.026 122.820 0.033 0.000 1.858 348 A HA -0.192 4.162 4.320 0.057 0.000 0.216 348 A C 2.240 179.839 177.584 0.025 0.000 1.190 348 A CA 1.728 53.782 52.037 0.028 0.000 0.617 348 A CB -0.669 18.361 19.000 0.049 0.000 0.827 348 A HN 0.316 nan 8.150 nan 0.000 0.443 349 K N -0.473 119.950 120.400 0.038 0.000 2.057 349 K HA -0.141 4.213 4.320 0.057 0.000 0.207 349 K C 1.949 178.567 176.600 0.030 0.000 1.049 349 K CA 1.652 57.963 56.287 0.039 0.000 0.931 349 K CB -0.541 31.990 32.500 0.051 0.000 0.714 349 K HN 0.361 nan 8.250 nan 0.000 0.440 350 L N 1.176 122.415 121.223 0.026 0.000 1.976 350 L HA -0.117 4.257 4.340 0.057 0.000 0.209 350 L C 2.345 179.221 176.870 0.009 0.000 1.071 350 L CA 2.390 57.241 54.840 0.018 0.000 0.746 350 L CB -1.078 40.992 42.059 0.019 0.000 0.890 350 L HN 0.197 nan 8.230 nan 0.000 0.432 351 A N -0.692 122.131 122.820 0.005 0.000 1.902 351 A HA -0.074 4.280 4.320 0.057 0.000 0.217 351 A C 2.414 179.992 177.584 -0.011 0.000 1.181 351 A CA 1.904 53.938 52.037 -0.006 0.000 0.623 351 A CB -1.172 17.820 19.000 -0.013 0.000 0.818 351 A HN 0.603 nan 8.150 nan 0.000 0.443 352 A N 0.272 123.086 122.820 -0.010 0.000 1.898 352 A HA -0.062 4.293 4.320 0.057 0.000 0.216 352 A C 2.529 180.110 177.584 -0.004 0.000 1.181 352 A CA 2.274 54.302 52.037 -0.015 0.000 0.620 352 A CB -0.941 18.051 19.000 -0.015 0.000 0.819 352 A HN 0.940 nan 8.150 nan 0.000 0.442 353 S N -0.075 115.628 115.700 0.006 0.000 2.368 353 S HA -0.153 4.351 4.470 0.057 0.000 0.224 353 S C 1.682 176.282 174.600 -0.001 0.000 1.029 353 S CA 1.342 59.545 58.200 0.006 0.000 0.988 353 S CB -0.479 62.729 63.200 0.014 0.000 0.838 353 S HN 0.656 nan 8.310 nan 0.000 0.462 354 E N 1.614 121.813 120.200 -0.001 0.000 2.152 354 E HA 0.057 4.441 4.350 0.057 0.000 0.192 354 E C 2.417 179.021 176.600 0.006 0.000 0.983 354 E CA 0.785 57.185 56.400 -0.001 0.000 0.818 354 E CB -0.354 29.344 29.700 -0.003 0.000 0.758 354 E HN 0.696 nan 8.360 nan 0.000 0.467 355 A N 1.700 124.521 122.820 0.001 0.000 1.877 355 A HA -0.127 4.227 4.320 0.057 0.000 0.216 355 A C 2.426 180.020 177.584 0.016 0.000 1.186 355 A CA 1.665 53.704 52.037 0.003 0.000 0.620 355 A CB -0.648 18.343 19.000 -0.015 0.000 0.822 355 A HN 0.287 nan 8.150 nan 0.000 0.443 356 A N -1.142 121.685 122.820 0.011 0.000 1.908 356 A HA -0.139 4.215 4.320 0.057 0.000 0.218 356 A C 2.331 179.952 177.584 0.061 0.000 1.181 356 A CA 2.471 54.520 52.037 0.021 0.000 0.627 356 A CB -1.301 17.704 19.000 0.007 0.000 0.818 356 A HN 0.430 nan 8.150 nan 0.000 0.445 357 T N -0.169 114.418 114.554 0.055 0.000 2.737 357 T HA 0.056 4.441 4.350 0.057 0.000 0.265 357 T C 2.252 177.059 174.700 0.179 0.000 1.038 357 T CA 1.517 63.678 62.100 0.102 0.000 1.144 357 T CB -0.418 68.470 68.868 0.032 0.000 0.866 357 T HN 0.597 nan 8.240 nan 0.000 0.434 358 A N 1.045 123.929 122.820 0.107 0.000 1.902 358 A HA -0.018 4.336 4.320 0.057 0.000 0.217 358 A C 2.247 179.912 177.584 0.135 0.000 1.181 358 A CA 1.273 53.374 52.037 0.106 0.000 0.623 358 A CB -0.764 18.264 19.000 0.046 0.000 0.818 358 A HN 0.529 nan 8.150 nan 0.000 0.443 359 I N 0.623 121.251 120.570 0.096 0.000 2.315 359 I HA -0.232 3.972 4.170 0.057 0.000 0.248 359 I C 2.844 179.020 176.117 0.098 0.000 1.117 359 I CA 1.540 62.886 61.300 0.077 0.000 1.404 359 I CB -0.164 37.858 38.000 0.037 0.000 1.071 359 I HN 0.517 nan 8.210 nan 0.000 0.419 360 S N -0.499 115.289 115.700 0.147 0.000 2.387 360 S HA -0.234 4.271 4.470 0.057 0.000 0.226 360 S C 2.150 176.819 174.600 0.115 0.000 1.026 360 S CA 0.797 59.103 58.200 0.177 0.000 0.972 360 S CB -0.673 62.691 63.200 0.274 0.000 0.814 360 S HN 0.497 nan 8.310 nan 0.000 0.477 361 H N 1.656 120.781 119.070 0.091 0.000 2.321 361 H HA -0.034 4.557 4.556 0.057 0.000 0.300 361 H C 1.999 177.259 175.328 -0.112 0.000 1.087 361 H CA 2.091 58.066 56.048 -0.123 0.000 1.319 361 H CB -0.271 29.526 29.762 0.057 0.000 1.379 361 H HN 0.375 nan 8.280 nan 0.000 0.501 362 Q N 0.246 120.102 119.800 0.095 0.000 2.224 362 Q HA -0.022 4.352 4.340 0.057 0.000 0.203 362 Q C 2.448 178.430 176.000 -0.029 0.000 0.970 362 Q CA 0.934 56.762 55.803 0.043 0.000 0.865 362 Q CB -0.437 28.360 28.738 0.099 0.000 0.922 362 Q HN 0.549 nan 8.270 nan 0.000 0.445 363 A N 1.117 123.922 122.820 -0.024 0.000 1.877 363 A HA -0.165 4.189 4.320 0.057 0.000 0.216 363 A C 2.175 179.694 177.584 -0.109 0.000 1.186 363 A CA 1.137 53.156 52.037 -0.030 0.000 0.620 363 A CB -0.689 18.326 19.000 0.025 0.000 0.822 363 A HN 0.311 nan 8.150 nan 0.000 0.443 364 I N -0.926 119.534 120.570 -0.184 0.000 2.163 364 I HA -0.325 3.879 4.170 0.057 0.000 0.243 364 I C 2.818 178.798 176.117 -0.228 0.000 1.085 364 I CA 1.991 63.144 61.300 -0.245 0.000 1.347 364 I CB -0.377 37.392 38.000 -0.385 0.000 1.044 364 I HN 0.399 nan 8.210 nan 0.000 0.408 365 Q N 1.189 120.842 119.800 -0.245 0.000 2.084 365 Q HA -0.171 4.203 4.340 0.057 0.000 0.202 365 Q C 2.033 177.984 176.000 -0.082 0.000 0.978 365 Q CA 1.806 57.511 55.803 -0.163 0.000 0.844 365 Q CB -0.264 28.402 28.738 -0.120 0.000 0.898 365 Q HN 0.507 nan 8.270 nan 0.000 0.426 366 I N -0.461 120.076 120.570 -0.055 0.000 2.286 366 I HA -0.245 3.959 4.170 0.057 0.000 0.248 366 I C 1.338 177.446 176.117 -0.015 0.000 1.115 366 I CA 0.527 61.833 61.300 0.010 0.000 1.392 366 I CB -0.095 37.935 38.000 0.049 0.000 1.065 366 I HN 0.209 nan 8.210 nan 0.000 0.418 367 L N 0.295 121.391 121.223 -0.212 0.000 2.395 367 L HA 0.112 4.486 4.340 0.057 0.000 0.218 367 L C 1.612 178.331 176.870 -0.252 0.000 1.130 367 L CA 1.210 55.714 54.840 -0.560 0.000 0.826 367 L CB -1.344 40.314 42.059 -0.668 0.000 0.941 367 L HN 0.416 nan 8.230 nan 0.000 0.451 368 G N -0.437 108.292 108.800 -0.119 0.000 2.583 368 G HA2 -0.366 3.628 3.960 0.057 0.000 0.292 368 G HA3 -0.366 3.628 3.960 0.057 0.000 0.292 368 G C 1.122 175.978 174.900 -0.073 0.000 1.203 368 G CA 0.256 45.319 45.100 -0.061 0.000 0.987 368 G HN 0.433 nan 8.290 nan 0.000 0.554 369 G N -1.101 107.677 108.800 -0.037 0.000 2.440 369 G HA2 -0.097 3.897 3.960 0.057 0.000 0.218 369 G HA3 -0.097 3.897 3.960 0.057 0.000 0.218 369 G C 1.877 176.777 174.900 -0.001 0.000 1.154 369 G CA 2.117 47.208 45.100 -0.015 0.000 0.767 369 G HN 0.550 nan 8.290 nan 0.000 0.552 370 M N 1.204 120.778 119.600 -0.044 0.000 2.358 370 M HA -0.013 4.501 4.480 0.057 0.000 0.264 370 M C 2.695 178.923 176.300 -0.120 0.000 1.064 370 M CA 1.042 56.295 55.300 -0.078 0.000 1.093 370 M CB -1.338 31.191 32.600 -0.119 0.000 1.401 370 M HN 0.291 nan 8.290 nan 0.000 0.440 371 G N -2.062 106.653 108.800 -0.142 0.000 2.484 371 G HA2 -0.234 3.760 3.960 0.057 0.000 0.218 371 G HA3 -0.234 3.760 3.960 0.057 0.000 0.218 371 G C 1.274 176.161 174.900 -0.022 0.000 1.130 371 G CA 0.147 45.171 45.100 -0.127 0.000 0.784 371 G HN 0.427 nan 8.290 nan 0.000 0.543 372 Y N 0.794 121.019 120.300 -0.125 0.000 2.466 372 Y HA 0.332 4.916 4.550 0.058 0.000 0.272 372 Y C 0.904 176.768 175.900 -0.061 0.000 1.169 372 Y CA -0.788 57.259 58.100 -0.089 0.000 1.285 372 Y CB 0.383 38.800 38.460 -0.073 0.000 1.078 372 Y HN 0.099 nan 8.280 nan 0.000 0.523 373 V N -2.723 117.173 119.914 -0.029 0.000 2.864 373 V HA 0.377 4.531 4.120 0.057 0.000 0.314 373 V C 0.992 177.038 176.094 -0.080 0.000 1.073 373 V CA -0.045 62.220 62.300 -0.058 0.000 0.956 373 V CB 1.229 33.050 31.823 -0.003 0.000 1.023 373 V HN 0.165 nan 8.190 nan 0.000 0.435 374 T N -2.387 112.119 114.554 -0.079 0.000 3.072 374 T HA -0.079 4.305 4.350 0.057 0.000 0.266 374 T C 1.315 175.981 174.700 -0.056 0.000 1.127 374 T CA 1.389 63.442 62.100 -0.078 0.000 1.107 374 T CB -0.349 68.478 68.868 -0.068 0.000 0.910 374 T HN 0.919 nan 8.240 nan 0.000 0.513 375 E N 0.183 120.360 120.200 -0.037 0.000 2.160 375 E HA -0.083 4.302 4.350 0.057 0.000 0.195 375 E C 0.506 177.094 176.600 -0.021 0.000 0.991 375 E CA 0.728 57.116 56.400 -0.020 0.000 0.810 375 E CB -0.002 29.696 29.700 -0.004 0.000 0.742 375 E HN 0.412 nan 8.360 nan 0.000 0.466 376 M N 0.059 119.634 119.600 -0.042 0.000 2.528 376 M HA 0.207 4.721 4.480 0.057 0.000 0.318 376 M C -1.886 174.356 176.300 -0.098 0.000 1.195 376 M CA -2.455 52.815 55.300 -0.051 0.000 1.000 376 M CB 0.850 33.405 32.600 -0.075 0.000 1.615 376 M HN -0.156 nan 8.290 nan 0.000 0.469 377 P HA 0.092 nan 4.420 nan 0.000 0.245 377 P C 0.830 177.817 177.300 -0.521 0.000 1.206 377 P CA 0.644 63.568 63.100 -0.293 0.000 0.781 377 P CB 0.067 31.651 31.700 -0.193 0.000 0.994 378 A N 1.945 124.632 122.820 -0.222 0.000 1.902 378 A HA -0.212 4.142 4.320 0.057 0.000 0.217 378 A C 2.232 179.765 177.584 -0.084 0.000 1.181 378 A CA 2.015 54.001 52.037 -0.086 0.000 0.623 378 A CB -1.063 17.903 19.000 -0.057 0.000 0.818 378 A HN 0.306 nan 8.150 nan 0.000 0.443 379 E N 0.186 120.318 120.200 -0.114 0.000 2.153 379 E HA -0.198 4.186 4.350 0.057 0.000 0.194 379 E C 1.982 178.563 176.600 -0.032 0.000 0.988 379 E CA 1.452 57.819 56.400 -0.055 0.000 0.811 379 E CB -0.438 29.188 29.700 -0.122 0.000 0.746 379 E HN 0.621 nan 8.360 nan 0.000 0.466 380 R N -0.288 120.125 120.500 -0.145 0.000 2.075 380 R HA -0.132 4.243 4.340 0.057 0.000 0.232 380 R C 1.983 178.250 176.300 -0.054 0.000 1.126 380 R CA 1.486 57.502 56.100 -0.140 0.000 0.963 380 R CB -0.252 29.917 30.300 -0.218 0.000 0.858 380 R HN 0.346 nan 8.270 nan 0.000 0.435 381 H N -1.008 118.077 119.070 0.025 0.000 2.387 381 H HA -0.173 4.417 4.556 0.056 0.000 0.299 381 H C 1.669 177.049 175.328 0.087 0.000 1.090 381 H CA 1.440 57.510 56.048 0.037 0.000 1.332 381 H CB -0.586 29.200 29.762 0.040 0.000 1.386 381 H HN 0.295 nan 8.280 nan 0.000 0.516 382 Y N 2.037 122.380 120.300 0.071 0.000 2.200 382 Y HA -0.137 4.449 4.550 0.059 0.000 0.290 382 Y C 2.499 178.404 175.900 0.009 0.000 1.137 382 Y CA 1.197 59.320 58.100 0.040 0.000 1.163 382 Y CB -0.060 38.412 38.460 0.020 0.000 0.988 382 Y HN -0.038 nan 8.280 nan 0.000 0.518 383 R N -0.174 120.322 120.500 -0.007 0.000 2.075 383 R HA -0.135 4.240 4.340 0.057 0.000 0.232 383 R C 1.757 177.996 176.300 -0.101 0.000 1.126 383 R CA 1.484 57.520 56.100 -0.107 0.000 0.963 383 R CB -0.329 29.930 30.300 -0.069 0.000 0.858 383 R HN 0.347 nan 8.270 nan 0.000 0.435 384 D N 0.713 121.088 120.400 -0.042 0.000 2.117 384 D HA -0.099 4.575 4.640 0.057 0.000 0.198 384 D C 1.811 178.075 176.300 -0.060 0.000 0.982 384 D CA 1.391 55.368 54.000 -0.039 0.000 0.828 384 D CB -0.241 40.569 40.800 0.016 0.000 0.967 384 D HN 0.213 nan 8.370 nan 0.000 0.464 385 A N 0.977 123.779 122.820 -0.031 0.000 1.933 385 A HA -0.202 4.153 4.320 0.057 0.000 0.218 385 A C 2.173 179.695 177.584 -0.103 0.000 1.175 385 A CA 1.656 53.671 52.037 -0.037 0.000 0.628 385 A CB -0.431 18.581 19.000 0.020 0.000 0.814 385 A HN 0.051 nan 8.150 nan 0.000 0.444 386 R N -0.348 120.056 120.500 -0.160 0.000 2.127 386 R HA -0.107 4.267 4.340 0.057 0.000 0.238 386 R C 1.666 177.832 176.300 -0.223 0.000 1.134 386 R CA 1.546 57.526 56.100 -0.199 0.000 0.975 386 R CB -0.763 29.385 30.300 -0.254 0.000 0.865 386 R HN 0.450 nan 8.270 nan 0.000 0.447 387 I N 0.735 121.134 120.570 -0.285 0.000 2.493 387 I HA -0.192 4.012 4.170 0.057 0.000 0.254 387 I C 1.667 177.453 176.117 -0.551 0.000 1.160 387 I CA 1.994 63.003 61.300 -0.486 0.000 1.445 387 I CB -0.732 36.874 38.000 -0.657 0.000 1.086 387 I HN 0.454 nan 8.210 nan 0.000 0.433 388 T N -2.668 111.706 114.554 -0.299 0.000 2.962 388 T HA -0.129 4.255 4.350 0.057 0.000 0.270 388 T C 1.578 176.263 174.700 -0.026 0.000 1.088 388 T CA 1.255 63.305 62.100 -0.082 0.000 1.127 388 T CB -0.591 68.284 68.868 0.012 0.000 0.883 388 T HN 0.496 nan 8.240 nan 0.000 0.493 389 E N 0.220 120.372 120.200 -0.081 0.000 2.482 389 E HA 0.184 4.568 4.350 0.057 0.000 0.196 389 E C 1.467 178.034 176.600 -0.055 0.000 1.047 389 E CA 0.390 56.759 56.400 -0.051 0.000 0.869 389 E CB -0.053 29.608 29.700 -0.065 0.000 0.836 389 E HN 0.631 nan 8.360 nan 0.000 0.520 390 I N -0.542 119.971 120.570 -0.096 0.000 3.345 390 I HA 0.014 4.218 4.170 0.057 0.000 0.258 390 I C 1.127 177.250 176.117 0.010 0.000 1.134 390 I CA -0.232 61.011 61.300 -0.094 0.000 1.457 390 I CB 0.114 37.997 38.000 -0.196 0.000 1.425 390 I HN 0.011 nan 8.210 nan 0.000 0.461 391 Y N 1.488 121.742 120.300 -0.077 0.000 2.300 391 Y HA 0.306 4.890 4.550 0.057 0.000 0.328 391 Y C 0.254 176.143 175.900 -0.019 0.000 1.270 391 Y CA -1.100 56.967 58.100 -0.054 0.000 1.352 391 Y CB 0.359 38.796 38.460 -0.039 0.000 1.286 391 Y HN 0.193 nan 8.280 nan 0.000 0.536 392 E N 0.653 120.933 120.200 0.133 0.000 2.637 392 E HA -0.174 4.210 4.350 0.057 0.000 0.265 392 E C 0.188 176.816 176.600 0.046 0.000 1.073 392 E CA 0.868 57.285 56.400 0.027 0.000 0.778 392 E CB -1.804 27.857 29.700 -0.066 0.000 1.362 392 E HN 1.315 nan 8.360 nan 0.000 0.413 393 G N 0.468 109.304 108.800 0.059 0.000 3.445 393 G HA2 -0.112 3.882 3.960 0.057 0.000 0.686 393 G HA3 -0.112 3.882 3.960 0.057 0.000 0.686 393 G C 0.203 175.128 174.900 0.042 0.000 1.113 393 G CA -0.176 44.949 45.100 0.041 0.000 0.974 393 G HN 0.546 nan 8.290 nan 0.000 0.492 394 T N 0.457 115.026 114.554 0.025 0.000 2.724 394 T HA 0.428 4.813 4.350 0.057 0.000 0.324 394 T C 1.934 176.643 174.700 0.014 0.000 1.071 394 T CA 0.748 62.853 62.100 0.010 0.000 1.061 394 T CB 1.019 69.883 68.868 -0.006 0.000 0.990 394 T HN 1.090 nan 8.240 nan 0.000 0.543 395 S N 1.018 116.721 115.700 0.005 0.000 2.387 395 S HA -0.139 4.366 4.470 0.057 0.000 0.230 395 S C 2.003 176.610 174.600 0.011 0.000 1.035 395 S CA 1.659 59.864 58.200 0.007 0.000 1.014 395 S CB -0.545 62.654 63.200 -0.002 0.000 0.836 395 S HN 0.825 nan 8.310 nan 0.000 0.466 396 E N 0.980 121.185 120.200 0.008 0.000 2.051 396 E HA -0.044 4.340 4.350 0.057 0.000 0.192 396 E C 1.913 178.526 176.600 0.020 0.000 0.991 396 E CA 0.676 57.083 56.400 0.012 0.000 0.799 396 E CB -0.362 29.343 29.700 0.009 0.000 0.748 396 E HN 0.318 nan 8.360 nan 0.000 0.449 397 I N 1.128 121.712 120.570 0.023 0.000 2.226 397 I HA -0.256 3.949 4.170 0.057 0.000 0.245 397 I C 2.083 178.222 176.117 0.036 0.000 1.100 397 I CA 1.295 62.614 61.300 0.032 0.000 1.374 397 I CB -0.635 37.385 38.000 0.034 0.000 1.057 397 I HN 0.071 nan 8.210 nan 0.000 0.413 398 Q N 0.284 120.103 119.800 0.032 0.000 2.061 398 Q HA -0.201 4.173 4.340 0.057 0.000 0.204 398 Q C 2.458 178.481 176.000 0.038 0.000 0.984 398 Q CA 1.618 57.441 55.803 0.034 0.000 0.846 398 Q CB -0.608 28.148 28.738 0.029 0.000 0.902 398 Q HN 0.510 nan 8.270 nan 0.000 0.421 399 R N 0.209 120.728 120.500 0.032 0.000 2.091 399 R HA -0.058 4.316 4.340 0.057 0.000 0.238 399 R C 2.548 178.872 176.300 0.040 0.000 1.136 399 R CA 0.945 57.065 56.100 0.033 0.000 0.959 399 R CB -0.408 29.905 30.300 0.023 0.000 0.856 399 R HN 0.213 nan 8.270 nan 0.000 0.437 400 L N 0.085 121.332 121.223 0.039 0.000 2.083 400 L HA -0.182 4.193 4.340 0.057 0.000 0.209 400 L C 2.364 179.272 176.870 0.064 0.000 1.083 400 L CA 1.007 55.872 54.840 0.043 0.000 0.752 400 L CB -0.439 41.643 42.059 0.038 0.000 0.899 400 L HN 0.054 nan 8.230 nan 0.000 0.433 401 V N 0.176 120.138 119.914 0.080 0.000 2.270 401 V HA -0.290 3.864 4.120 0.057 0.000 0.245 401 V C 2.326 178.533 176.094 0.187 0.000 1.043 401 V CA 1.878 64.258 62.300 0.134 0.000 1.014 401 V CB -0.281 31.602 31.823 0.100 0.000 0.645 401 V HN 0.271 nan 8.190 nan 0.000 0.447 402 I N 0.531 121.169 120.570 0.115 0.000 2.163 402 I HA -0.288 3.916 4.170 0.057 0.000 0.243 402 I C 2.647 178.835 176.117 0.118 0.000 1.085 402 I CA 1.769 63.133 61.300 0.108 0.000 1.347 402 I CB -0.609 37.430 38.000 0.064 0.000 1.044 402 I HN 0.279 nan 8.210 nan 0.000 0.408 403 A N 0.671 123.541 122.820 0.083 0.000 1.902 403 A HA -0.140 4.214 4.320 0.057 0.000 0.217 403 A C 2.454 180.074 177.584 0.059 0.000 1.181 403 A CA 1.925 53.999 52.037 0.062 0.000 0.623 403 A CB -1.531 17.490 19.000 0.035 0.000 0.818 403 A HN 0.478 nan 8.150 nan 0.000 0.443 404 G N -1.293 107.537 108.800 0.050 0.000 2.440 404 G HA2 -0.248 3.746 3.960 0.057 0.000 0.218 404 G HA3 -0.248 3.746 3.960 0.057 0.000 0.218 404 G C 1.408 176.266 174.900 -0.070 0.000 1.154 404 G CA 1.382 46.469 45.100 -0.021 0.000 0.767 404 G HN 0.707 nan 8.290 nan 0.000 0.552 405 H N -0.888 118.201 119.070 0.031 0.000 2.436 405 H HA 0.138 4.729 4.556 0.057 0.000 0.294 405 H C 2.254 177.615 175.328 0.055 0.000 1.048 405 H CA 0.756 56.822 56.048 0.030 0.000 1.353 405 H CB -0.030 29.740 29.762 0.013 0.000 1.414 405 H HN 0.273 nan 8.280 nan 0.000 0.536 406 L N 0.371 121.702 121.223 0.181 0.000 2.012 406 L HA -0.168 4.206 4.340 0.057 0.000 0.210 406 L C 1.801 178.822 176.870 0.252 0.000 1.073 406 L CA 1.581 56.541 54.840 0.199 0.000 0.748 406 L CB -0.546 41.619 42.059 0.176 0.000 0.891 406 L HN 0.268 nan 8.230 nan 0.000 0.431 407 L N -1.081 120.233 121.223 0.152 0.000 2.056 407 L HA -0.182 4.192 4.340 0.057 0.000 0.207 407 L C 2.761 179.706 176.870 0.124 0.000 1.078 407 L CA 1.179 56.095 54.840 0.127 0.000 0.749 407 L CB -0.521 41.560 42.059 0.036 0.000 0.901 407 L HN 0.234 nan 8.230 nan 0.000 0.433 408 R N -0.513 120.022 120.500 0.058 0.000 2.120 408 R HA -0.119 4.255 4.340 0.057 0.000 0.234 408 R C 2.481 178.811 176.300 0.049 0.000 1.123 408 R CA 1.484 57.600 56.100 0.025 0.000 0.975 408 R CB -0.269 30.003 30.300 -0.047 0.000 0.866 408 R HN 0.307 nan 8.270 nan 0.000 0.446 409 S N 0.039 115.780 115.700 0.068 0.000 2.368 409 S HA -0.137 4.368 4.470 0.057 0.000 0.225 409 S C 1.619 176.189 174.600 -0.050 0.000 1.030 409 S CA 1.175 59.370 58.200 -0.007 0.000 0.999 409 S CB -0.306 62.858 63.200 -0.059 0.000 0.844 409 S HN 0.339 nan 8.310 nan 0.000 0.459 410 Y N 1.674 121.979 120.300 0.009 0.000 2.224 410 Y HA -0.038 4.546 4.550 0.057 0.000 0.289 410 Y C 2.582 178.482 175.900 0.001 0.000 1.146 410 Y CA 1.021 59.124 58.100 0.005 0.000 1.182 410 Y CB -0.158 38.304 38.460 0.004 0.000 0.983 410 Y HN 0.111 nan 8.280 nan 0.000 0.524 411 R N 0.015 120.597 120.500 0.137 0.000 2.115 411 R HA -0.045 4.329 4.340 0.057 0.000 0.226 411 R C 1.346 177.669 176.300 0.038 0.000 1.100 411 R CA 0.891 57.034 56.100 0.072 0.000 0.980 411 R CB -0.253 30.076 30.300 0.048 0.000 0.875 411 R HN 0.261 nan 8.270 nan 0.000 0.445 412 S N 0.000 115.714 115.700 0.023 0.000 2.498 412 S HA 0.000 4.504 4.470 0.057 0.000 0.327 412 S CA 0.000 58.203 58.200 0.005 0.000 1.107 412 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 412 S HN 0.000 nan 8.310 nan 0.000 0.517