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 1d3h_1_A DATA FIRST_RESID 30 DATA SEQUENCE MATGDERFYA EHLMPTLQGL LDPESAHRLA VRFTSLGLLP XXXFQDSDML DATA SEQUENCE EVRVLGHKFR NPVGIAAGFD KHGEAVDGLY KMGFGFVEIG SVTPKPQEGN DATA SEQUENCE PRPRVFRLPE DQAVINRYGF NSHGLSVVEH RLRARQQKQA KLTEDGLPLG DATA SEQUENCE VNLGKNKTSV DAAEDYAEGV RVLGPLADYL VVNVSSPNTA GLRSLQGKAE DATA SEQUENCE LRRLLTKVLQ ERDGLRRVHR PAVLVKIAPD LTSQDKEDIA SVVKELGIDG DATA SEQUENCE LIVTNTTVSR PAGLQGALRS ETGGLSGKPL RDLSTQTIRE MYALTQGRVP DATA SEQUENCE IIGVGGVSSG QDALEKIRAG ASLVQLYTAL TFWGPPVVGK VKRELEALLK DATA SEQUENCE EQGFGGVTDA IGADHRR 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.413 176.300 0.189 0.000 1.140 30 M CA 0.000 55.341 55.300 0.068 0.000 0.988 30 M CB 0.000 32.622 32.600 0.037 0.000 1.302 31 A N -0.373 122.504 122.820 0.095 0.000 2.167 31 A HA 0.241 4.561 4.320 0.000 0.000 0.208 31 A C 1.662 179.303 177.584 0.095 0.000 1.198 31 A CA 1.109 53.206 52.037 0.101 0.000 0.863 31 A CB -0.181 18.853 19.000 0.057 0.000 0.904 31 A HN 0.332 nan 8.150 nan 0.000 0.484 32 T N -0.478 114.126 114.554 0.083 0.000 3.014 32 T HA 0.311 4.661 4.350 0.000 0.000 0.263 32 T C 1.299 176.066 174.700 0.113 0.000 1.078 32 T CA 1.047 63.192 62.100 0.075 0.000 1.135 32 T CB -0.124 68.768 68.868 0.040 0.000 0.895 32 T HN 1.449 nan 8.240 nan 0.000 0.480 33 G N 2.776 111.696 108.800 0.200 0.000 2.291 33 G HA2 -0.199 3.761 3.960 0.000 0.000 0.271 33 G HA3 -0.199 3.761 3.960 0.000 0.000 0.271 33 G C -0.449 174.567 174.900 0.194 0.000 1.099 33 G CA -0.031 45.176 45.100 0.178 0.000 0.919 33 G HN 0.585 nan 8.290 nan 0.000 0.496 34 D N -0.552 120.041 120.400 0.322 0.000 2.295 34 D HA 0.496 5.137 4.640 0.000 0.000 0.248 34 D C 1.476 177.986 176.300 0.349 0.000 1.154 34 D CA -0.291 53.869 54.000 0.267 0.000 0.857 34 D CB 0.603 41.533 40.800 0.217 0.000 1.117 34 D HN 0.399 nan 8.370 nan 0.000 0.468 35 E N 2.500 122.821 120.200 0.202 0.000 2.077 35 E HA -0.205 4.145 4.350 0.000 0.000 0.193 35 E C 1.767 178.488 176.600 0.202 0.000 0.989 35 E CA 0.955 57.454 56.400 0.165 0.000 0.800 35 E CB 0.150 29.877 29.700 0.045 0.000 0.746 35 E HN 0.476 nan 8.360 nan 0.000 0.452 36 R N -0.052 120.555 120.500 0.179 0.000 2.081 36 R HA -0.122 4.218 4.340 0.000 0.000 0.235 36 R C 2.221 178.674 176.300 0.256 0.000 1.131 36 R CA 1.268 57.471 56.100 0.171 0.000 0.960 36 R CB -0.381 30.007 30.300 0.148 0.000 0.856 36 R HN 0.150 nan 8.270 nan 0.000 0.436 37 F N 0.304 120.368 119.950 0.190 0.000 2.102 37 F HA -0.224 4.303 4.527 0.000 0.000 0.298 37 F C 1.698 177.569 175.800 0.118 0.000 1.105 37 F CA 1.391 59.499 58.000 0.181 0.000 1.239 37 F CB -0.337 38.698 39.000 0.058 0.000 0.991 37 F HN -0.060 nan 8.300 nan 0.000 0.474 38 Y N -0.079 120.315 120.300 0.155 0.000 2.145 38 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 38 Y C 2.614 178.542 175.900 0.047 0.000 1.145 38 Y CA 1.745 59.880 58.100 0.058 0.000 1.148 38 Y CB -1.016 37.536 38.460 0.153 0.000 0.981 38 Y HN 0.137 nan 8.280 nan 0.000 0.507 39 A N -0.148 122.857 122.820 0.307 0.000 1.897 39 A HA -0.150 4.170 4.320 0.000 0.000 0.215 39 A C 1.921 179.615 177.584 0.184 0.000 1.181 39 A CA 1.856 54.136 52.037 0.404 0.000 0.620 39 A CB -0.428 18.807 19.000 0.391 0.000 0.821 39 A HN 0.523 nan 8.150 nan 0.000 0.443 40 E N -2.174 118.013 120.200 -0.022 0.000 2.276 40 E HA 0.031 4.381 4.350 0.000 0.000 0.193 40 E C 1.442 177.713 176.600 -0.550 0.000 0.983 40 E CA 0.846 57.083 56.400 -0.272 0.000 0.861 40 E CB 0.053 29.531 29.700 -0.370 0.000 0.817 40 E HN 0.842 nan 8.360 nan 0.000 0.485 41 H N -0.556 118.365 119.070 -0.248 0.000 2.247 41 H HA 0.200 4.757 4.556 0.000 0.000 0.267 41 H C 1.815 176.872 175.328 -0.452 0.000 0.952 41 H CA -0.068 55.741 56.048 -0.398 0.000 1.250 41 H CB 0.278 29.649 29.762 -0.652 0.000 1.441 41 H HN -0.095 nan 8.280 nan 0.000 0.553 42 L N 0.251 121.133 121.223 -0.568 0.000 2.005 42 L HA -0.152 4.188 4.340 0.000 0.000 0.207 42 L C 1.714 178.471 176.870 -0.188 0.000 1.072 42 L CA 1.052 55.634 54.840 -0.430 0.000 0.744 42 L CB -0.000 41.700 42.059 -0.597 0.000 0.895 42 L HN 0.294 nan 8.230 nan 0.000 0.433 43 M N -0.296 119.240 119.600 -0.105 0.000 2.099 43 M HA -0.081 4.399 4.480 0.000 0.000 0.262 43 M C -0.127 176.125 176.300 -0.081 0.000 1.067 43 M CA 1.668 56.935 55.300 -0.055 0.000 1.124 43 M CB -2.439 30.158 32.600 -0.005 0.000 1.353 43 M HN 0.111 nan 8.290 nan 0.000 0.410 44 P HA -0.081 nan 4.420 nan 0.000 0.216 44 P C 1.505 178.772 177.300 -0.056 0.000 1.150 44 P CA 1.433 64.500 63.100 -0.056 0.000 0.837 44 P CB -0.272 31.397 31.700 -0.052 0.000 0.786 45 T N -0.169 114.344 114.554 -0.068 0.000 2.770 45 T HA -0.104 4.246 4.350 0.000 0.000 0.263 45 T C 1.697 176.367 174.700 -0.050 0.000 1.039 45 T CA 0.873 62.942 62.100 -0.051 0.000 1.142 45 T CB -0.933 67.903 68.868 -0.054 0.000 0.868 45 T HN 0.021 nan 8.240 nan 0.000 0.435 46 L N 1.256 122.439 121.223 -0.066 0.000 2.046 46 L HA -0.112 4.228 4.340 0.000 0.000 0.208 46 L C 2.443 179.277 176.870 -0.059 0.000 1.077 46 L CA 1.753 56.556 54.840 -0.062 0.000 0.747 46 L CB -0.575 41.438 42.059 -0.078 0.000 0.896 46 L HN 0.236 nan 8.230 nan 0.000 0.432 47 Q N -0.716 119.040 119.800 -0.073 0.000 2.226 47 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 47 Q C 2.013 177.986 176.000 -0.045 0.000 0.975 47 Q CA 1.129 56.887 55.803 -0.075 0.000 0.866 47 Q CB -0.422 28.258 28.738 -0.097 0.000 0.915 47 Q HN 0.720 nan 8.270 nan 0.000 0.440 48 G N 0.237 109.017 108.800 -0.034 0.000 2.511 48 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 48 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 48 G C 1.294 176.186 174.900 -0.014 0.000 1.133 48 G CA 0.155 45.244 45.100 -0.019 0.000 0.792 48 G HN 0.156 nan 8.290 nan 0.000 0.539 49 L N -0.793 120.420 121.223 -0.017 0.000 2.357 49 L HA 0.418 4.758 4.340 0.000 0.000 0.211 49 L C 0.587 177.453 176.870 -0.007 0.000 1.075 49 L CA 0.191 55.026 54.840 -0.008 0.000 0.830 49 L CB 0.137 42.192 42.059 -0.006 0.000 0.996 49 L HN 0.046 nan 8.230 nan 0.000 0.467 50 L N 0.259 121.473 121.223 -0.015 0.000 2.342 50 L HA 0.289 4.629 4.340 0.000 0.000 0.271 50 L C -0.551 176.305 176.870 -0.023 0.000 1.008 50 L CA -1.008 53.825 54.840 -0.012 0.000 0.818 50 L CB 1.911 43.966 42.059 -0.008 0.000 1.296 50 L HN 0.100 nan 8.230 nan 0.000 0.427 51 D N 1.539 121.926 120.400 -0.022 0.000 2.360 51 D HA 0.085 4.725 4.640 0.000 0.000 0.242 51 D C -2.235 174.033 176.300 -0.053 0.000 1.184 51 D CA -1.375 52.599 54.000 -0.043 0.000 0.930 51 D CB 1.165 41.936 40.800 -0.049 0.000 1.161 51 D HN 0.177 nan 8.370 nan 0.000 0.447 52 P HA -0.128 nan 4.420 nan 0.000 0.216 52 P C 1.358 178.648 177.300 -0.016 0.000 1.153 52 P CA 1.317 64.361 63.100 -0.094 0.000 0.848 52 P CB 0.125 31.721 31.700 -0.174 0.000 0.787 53 E N -0.469 119.707 120.200 -0.040 0.000 2.106 53 E HA -0.129 4.221 4.350 0.000 0.000 0.192 53 E C 1.825 178.486 176.600 0.102 0.000 0.984 53 E CA 1.228 57.676 56.400 0.081 0.000 0.806 53 E CB -0.269 29.440 29.700 0.014 0.000 0.750 53 E HN 0.060 nan 8.360 nan 0.000 0.458 54 S N 0.448 116.174 115.700 0.044 0.000 2.368 54 S HA -0.179 4.291 4.470 0.000 0.000 0.225 54 S C 2.018 176.661 174.600 0.071 0.000 1.030 54 S CA 0.983 59.212 58.200 0.048 0.000 0.999 54 S CB -0.256 62.960 63.200 0.026 0.000 0.844 54 S HN 0.484 nan 8.310 nan 0.000 0.459 55 A N 1.107 123.965 122.820 0.064 0.000 1.902 55 A HA -0.195 4.125 4.320 0.000 0.000 0.217 55 A C 1.884 179.572 177.584 0.174 0.000 1.181 55 A CA 1.842 53.920 52.037 0.070 0.000 0.623 55 A CB -1.089 17.917 19.000 0.009 0.000 0.818 55 A HN 0.732 nan 8.150 nan 0.000 0.443 56 H N -0.602 118.523 119.070 0.092 0.000 2.290 56 H HA -0.130 4.426 4.556 0.000 0.000 0.298 56 H C 2.445 177.833 175.328 0.099 0.000 1.087 56 H CA 1.514 57.661 56.048 0.165 0.000 1.291 56 H CB 0.005 29.890 29.762 0.205 0.000 1.369 56 H HN 0.422 nan 8.280 nan 0.000 0.492 57 R N -0.087 120.455 120.500 0.069 0.000 2.081 57 R HA -0.140 4.200 4.340 0.000 0.000 0.235 57 R C 2.499 178.841 176.300 0.070 0.000 1.131 57 R CA 1.273 57.354 56.100 -0.032 0.000 0.960 57 R CB -0.327 29.966 30.300 -0.013 0.000 0.856 57 R HN 0.282 nan 8.270 nan 0.000 0.436 58 L N 0.788 122.088 121.223 0.129 0.000 2.093 58 L HA -0.070 4.270 4.340 0.000 0.000 0.208 58 L C 2.274 179.307 176.870 0.271 0.000 1.085 58 L CA 1.796 56.756 54.840 0.200 0.000 0.755 58 L CB -0.573 41.572 42.059 0.144 0.000 0.904 58 L HN 0.127 nan 8.230 nan 0.000 0.435 59 A N -1.299 121.660 122.820 0.232 0.000 1.902 59 A HA -0.142 4.178 4.320 0.000 0.000 0.217 59 A C 2.259 180.082 177.584 0.398 0.000 1.181 59 A CA 1.893 54.121 52.037 0.319 0.000 0.623 59 A CB -1.033 18.219 19.000 0.419 0.000 0.818 59 A HN 0.285 nan 8.150 nan 0.000 0.443 60 V N 0.137 120.178 119.914 0.211 0.000 2.343 60 V HA -0.275 3.845 4.120 0.000 0.000 0.247 60 V C 2.658 178.809 176.094 0.096 0.000 1.051 60 V CA 2.222 64.515 62.300 -0.012 0.000 1.036 60 V CB -0.825 30.822 31.823 -0.293 0.000 0.654 60 V HN 0.531 nan 8.190 nan 0.000 0.451 61 R N -0.971 119.612 120.500 0.138 0.000 2.070 61 R HA -0.135 4.205 4.340 0.000 0.000 0.233 61 R C 2.293 178.690 176.300 0.161 0.000 1.137 61 R CA 1.833 58.008 56.100 0.125 0.000 0.945 61 R CB -0.607 29.767 30.300 0.122 0.000 0.845 61 R HN 0.394 nan 8.270 nan 0.000 0.430 62 F N 1.083 121.084 119.950 0.086 0.000 2.095 62 F HA -0.221 4.306 4.527 0.000 0.000 0.298 62 F C 2.664 178.526 175.800 0.104 0.000 1.104 62 F CA 1.689 59.746 58.000 0.096 0.000 1.232 62 F CB -0.715 38.355 39.000 0.117 0.000 0.987 62 F HN 0.016 nan 8.300 nan 0.000 0.475 63 T N -0.880 113.876 114.554 0.335 0.000 2.746 63 T HA -0.183 4.167 4.350 0.000 0.000 0.267 63 T C 2.268 177.064 174.700 0.160 0.000 1.039 63 T CA 1.647 63.897 62.100 0.251 0.000 1.142 63 T CB -0.590 68.470 68.868 0.320 0.000 0.866 63 T HN 0.397 nan 8.240 nan 0.000 0.444 64 S N 1.692 117.465 115.700 0.121 0.000 2.423 64 S HA 0.039 4.510 4.470 0.000 0.000 0.231 64 S C 1.899 176.529 174.600 0.049 0.000 1.014 64 S CA 0.715 58.955 58.200 0.065 0.000 0.965 64 S CB -0.708 62.512 63.200 0.033 0.000 0.785 64 S HN 0.471 nan 8.310 nan 0.000 0.495 65 L N 1.106 122.352 121.223 0.037 0.000 2.599 65 L HA 0.294 4.634 4.340 0.000 0.000 0.230 65 L C 1.680 178.568 176.870 0.029 0.000 1.141 65 L CA 0.303 55.146 54.840 0.006 0.000 0.877 65 L CB -0.858 41.165 42.059 -0.060 0.000 1.009 65 L HN 0.588 nan 8.230 nan 0.000 0.447 66 G N 1.184 110.025 108.800 0.069 0.000 2.225 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 66 G C 0.073 175.024 174.900 0.084 0.000 1.060 66 G CA -0.173 44.975 45.100 0.080 0.000 0.833 66 G HN 0.304 nan 8.290 nan 0.000 0.498 67 L N 0.185 121.475 121.223 0.111 0.000 2.556 67 L HA 0.588 4.928 4.340 0.000 0.000 0.245 67 L C 0.570 177.589 176.870 0.249 0.000 1.174 67 L CA -0.381 54.552 54.840 0.155 0.000 1.117 67 L CB 0.204 42.327 42.059 0.107 0.000 1.409 67 L HN 0.124 nan 8.230 nan 0.000 0.411 68 L N 1.821 123.152 121.223 0.180 0.000 2.323 68 L HA 0.690 5.031 4.340 0.000 0.000 0.265 68 L C -1.802 175.154 176.870 0.143 0.000 1.012 68 L CA -1.730 53.209 54.840 0.164 0.000 0.820 68 L CB 1.879 44.006 42.059 0.113 0.000 1.334 68 L HN 0.230 nan 8.230 nan 0.000 0.427 74 Q N 4.855 124.310 119.800 -0.575 0.000 2.314 74 Q HA 0.199 4.539 4.340 0.000 0.000 0.257 74 Q C -0.893 174.713 176.000 -0.657 0.000 0.975 74 Q CA -0.390 55.154 55.803 -0.433 0.000 0.933 74 Q CB 1.288 29.850 28.738 -0.293 0.000 1.195 74 Q HN 0.484 nan 8.270 nan 0.000 0.426 75 D N 1.970 122.223 120.400 -0.245 0.000 2.401 75 D HA -0.016 4.624 4.640 0.000 0.000 0.254 75 D C 0.648 176.899 176.300 -0.080 0.000 1.192 75 D CA 0.317 54.291 54.000 -0.043 0.000 0.885 75 D CB 0.764 41.657 40.800 0.155 0.000 1.147 75 D HN 0.434 nan 8.370 nan 0.000 0.478 76 S N 1.904 117.573 115.700 -0.050 0.000 2.600 76 S HA 0.031 4.501 4.470 0.000 0.000 0.265 76 S C 0.886 175.512 174.600 0.044 0.000 1.325 76 S CA -0.534 57.659 58.200 -0.012 0.000 1.002 76 S CB 1.169 64.376 63.200 0.012 0.000 0.921 76 S HN 0.192 nan 8.310 nan 0.000 0.554 77 D N 1.419 121.839 120.400 0.034 0.000 2.221 77 D HA -0.099 4.541 4.640 0.000 0.000 0.204 77 D C 1.729 178.067 176.300 0.063 0.000 0.982 77 D CA 1.414 55.442 54.000 0.047 0.000 0.857 77 D CB -0.324 40.496 40.800 0.033 0.000 0.934 77 D HN 0.621 nan 8.370 nan 0.000 0.475 78 M N -0.413 119.229 119.600 0.069 0.000 2.358 78 M HA -0.089 4.391 4.480 0.000 0.000 0.264 78 M C 1.657 178.008 176.300 0.086 0.000 1.064 78 M CA 0.861 56.207 55.300 0.078 0.000 1.093 78 M CB 0.008 32.660 32.600 0.087 0.000 1.401 78 M HN 0.035 nan 8.290 nan 0.000 0.440 79 L N -0.794 120.493 121.223 0.107 0.000 2.567 79 L HA 0.080 4.420 4.340 0.000 0.000 0.225 79 L C 1.058 178.000 176.870 0.120 0.000 1.119 79 L CA -0.134 54.779 54.840 0.120 0.000 0.871 79 L CB -0.251 41.912 42.059 0.173 0.000 1.036 79 L HN 0.251 nan 8.230 nan 0.000 0.459 80 E N 1.178 121.444 120.200 0.110 0.000 2.384 80 E HA 0.210 4.560 4.350 0.000 0.000 0.266 80 E C -1.143 175.520 176.600 0.104 0.000 1.012 80 E CA -0.136 56.337 56.400 0.120 0.000 0.901 80 E CB 1.040 30.798 29.700 0.097 0.000 0.967 80 E HN -0.136 nan 8.360 nan 0.000 0.435 81 V N 5.297 125.291 119.914 0.134 0.000 2.588 81 V HA 0.345 4.465 4.120 0.000 0.000 0.304 81 V C -0.276 175.916 176.094 0.163 0.000 1.042 81 V CA -0.775 61.580 62.300 0.091 0.000 0.877 81 V CB 1.757 33.576 31.823 -0.006 0.000 0.996 81 V HN 0.667 nan 8.190 nan 0.000 0.425 82 R N 4.147 124.712 120.500 0.108 0.000 2.265 82 R HA 0.798 5.138 4.340 0.000 0.000 0.328 82 R C -1.186 175.169 176.300 0.092 0.000 0.969 82 R CA -0.234 55.949 56.100 0.138 0.000 0.832 82 R CB 1.382 31.729 30.300 0.079 0.000 1.139 82 R HN 0.703 nan 8.270 nan 0.000 0.457 83 V N 1.275 121.279 119.914 0.151 0.000 3.242 83 V HA 0.406 4.526 4.120 0.000 0.000 0.298 83 V C 0.360 176.553 176.094 0.164 0.000 1.352 83 V CA -1.216 61.117 62.300 0.056 0.000 1.052 83 V CB 1.797 33.552 31.823 -0.113 0.000 1.101 83 V HN 0.879 nan 8.190 nan 0.000 0.446 84 L N 0.973 122.241 121.223 0.074 0.000 4.001 84 L HA -0.188 4.152 4.340 0.000 0.000 0.413 84 L C 1.485 178.438 176.870 0.138 0.000 1.185 84 L CA 0.925 55.837 54.840 0.120 0.000 0.963 84 L CB -1.639 40.520 42.059 0.166 0.000 1.976 84 L HN 2.037 nan 8.230 nan 0.000 0.939 85 G N -1.695 107.113 108.800 0.014 0.000 2.159 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 85 G C 0.148 174.782 174.900 -0.444 0.000 0.977 85 G CA 0.508 45.495 45.100 -0.188 0.000 0.652 85 G HN 0.600 nan 8.290 nan 0.000 0.531 86 H N -0.706 118.413 119.070 0.081 0.000 2.865 86 H HA 0.484 5.040 4.556 0.000 0.000 0.372 86 H C -0.213 175.139 175.328 0.041 0.000 1.173 86 H CA -0.625 55.414 56.048 -0.015 0.000 1.147 86 H CB 1.826 31.472 29.762 -0.193 0.000 1.805 86 H HN 0.233 nan 8.280 nan 0.000 0.553 87 K N 1.791 122.231 120.400 0.067 0.000 2.234 87 K HA 0.299 4.619 4.320 0.000 0.000 0.282 87 K C -1.309 175.263 176.600 -0.047 0.000 1.039 87 K CA -0.274 56.062 56.287 0.082 0.000 0.928 87 K CB 0.384 32.907 32.500 0.039 0.000 1.039 87 K HN 0.198 nan 8.250 nan 0.000 0.470 88 F N 4.096 124.082 119.950 0.059 0.000 2.449 88 F HA 0.321 4.848 4.527 0.000 0.000 0.342 88 F C 1.309 177.169 175.800 0.100 0.000 1.127 88 F CA -0.913 57.136 58.000 0.080 0.000 0.975 88 F CB 1.693 40.710 39.000 0.029 0.000 1.146 88 F HN 0.617 nan 8.300 nan 0.000 0.444 89 R N 1.419 122.058 120.500 0.232 0.000 2.115 89 R HA -0.033 4.307 4.340 0.000 0.000 0.230 89 R C -0.379 176.053 176.300 0.220 0.000 1.111 89 R CA 1.403 57.611 56.100 0.181 0.000 0.976 89 R CB -0.333 30.046 30.300 0.131 0.000 0.870 89 R HN 0.720 nan 8.270 nan 0.000 0.445 90 N N -1.218 117.659 118.700 0.294 0.000 2.647 90 N HA 0.278 5.018 4.740 0.000 0.000 0.266 90 N C -2.751 172.961 175.510 0.338 0.000 1.373 90 N CA -2.000 51.212 53.050 0.271 0.000 0.807 90 N CB 2.084 40.720 38.487 0.249 0.000 1.513 90 N HN -0.275 nan 8.380 nan 0.000 0.505 91 P HA 0.172 nan 4.420 nan 0.000 0.266 91 P C -0.800 176.726 177.300 0.377 0.000 1.381 91 P CA 0.060 63.309 63.100 0.250 0.000 0.940 91 P CB 0.331 32.086 31.700 0.092 0.000 1.435 92 V N 0.641 120.762 119.914 0.345 0.000 2.311 92 V HA 0.599 4.719 4.120 0.000 0.000 0.275 92 V C 0.893 177.104 176.094 0.194 0.000 1.022 92 V CA -0.413 62.032 62.300 0.242 0.000 0.830 92 V CB 1.102 33.002 31.823 0.128 0.000 1.012 92 V HN 0.104 nan 8.190 nan 0.000 0.452 93 G N 3.451 112.109 108.800 -0.236 0.000 2.489 93 G HA2 0.661 4.621 3.960 0.000 0.000 0.327 93 G HA3 0.661 4.621 3.960 0.000 0.000 0.327 93 G C -1.020 173.483 174.900 -0.661 0.000 1.189 93 G CA -0.788 43.713 45.100 -0.999 0.000 0.962 93 G HN 0.586 nan 8.290 nan 0.000 0.486 94 I N 1.333 121.231 120.570 -1.121 0.000 2.371 94 I HA 0.587 4.757 4.170 0.000 0.000 0.290 94 I C 0.837 176.626 176.117 -0.547 0.000 1.028 94 I CA -0.545 60.078 61.300 -1.128 0.000 1.345 94 I CB 0.679 37.745 38.000 -1.557 0.000 1.407 94 I HN 0.644 nan 8.210 nan 0.000 0.501 95 A N 6.416 129.054 122.820 -0.303 0.000 2.406 95 A HA 0.671 4.991 4.320 0.000 0.000 0.243 95 A C 0.543 178.062 177.584 -0.109 0.000 1.082 95 A CA -0.034 51.942 52.037 -0.102 0.000 0.786 95 A CB -0.194 18.835 19.000 0.048 0.000 1.029 95 A HN 1.159 nan 8.150 nan 0.000 0.495 96 A N -0.136 122.677 122.820 -0.013 0.000 2.507 96 A HA 0.474 4.794 4.320 0.000 0.000 0.235 96 A C 1.597 179.193 177.584 0.020 0.000 1.070 96 A CA 0.985 53.014 52.037 -0.013 0.000 0.768 96 A CB -0.543 18.489 19.000 0.054 0.000 1.011 96 A HN 2.735 nan 8.150 nan 0.000 0.502 97 G N -0.101 108.673 108.800 -0.043 0.000 2.284 97 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 97 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 97 G C 0.855 175.699 174.900 -0.093 0.000 1.009 97 G CA 0.925 46.051 45.100 0.043 0.000 0.625 97 G HN 1.375 nan 8.290 nan 0.000 0.501 98 F N 2.214 121.783 119.950 -0.634 0.000 2.118 98 F HA 0.358 4.885 4.527 0.000 0.000 0.293 98 F C 0.923 176.582 175.800 -0.235 0.000 1.102 98 F CA 1.583 59.124 58.000 -0.765 0.000 1.247 98 F CB 0.229 38.534 39.000 -1.159 0.000 1.017 98 F HN 0.067 nan 8.300 nan 0.000 0.475 99 D N 0.591 120.691 120.400 -0.499 0.000 2.540 99 D HA 0.148 4.788 4.640 0.000 0.000 0.251 99 D C 0.803 176.821 176.300 -0.469 0.000 1.159 99 D CA 0.007 53.685 54.000 -0.537 0.000 0.974 99 D CB 0.334 40.931 40.800 -0.339 0.000 0.996 99 D HN 0.207 nan 8.370 nan 0.000 0.512 100 K N 0.268 120.274 120.400 -0.657 0.000 2.211 100 K HA -0.071 4.249 4.320 0.000 0.000 0.203 100 K C 0.686 176.876 176.600 -0.685 0.000 1.050 100 K CA 0.882 56.747 56.287 -0.703 0.000 0.945 100 K CB 0.242 32.166 32.500 -0.961 0.000 0.732 100 K HN 0.478 nan 8.250 nan 0.000 0.451 101 H N -1.356 117.506 119.070 -0.346 0.000 2.674 101 H HA 0.213 4.769 4.556 0.000 0.000 0.274 101 H C 0.697 175.913 175.328 -0.186 0.000 1.121 101 H CA 0.410 56.262 56.048 -0.327 0.000 1.132 101 H CB 0.864 30.227 29.762 -0.665 0.000 1.606 101 H HN 0.304 nan 8.280 nan 0.000 0.558 102 G N 1.989 110.705 108.800 -0.140 0.000 2.246 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 102 G C 0.642 175.510 174.900 -0.054 0.000 1.055 102 G CA 0.499 45.544 45.100 -0.092 0.000 0.851 102 G HN 0.509 nan 8.290 nan 0.000 0.500 103 E N -0.778 119.376 120.200 -0.077 0.000 2.415 103 E HA 0.399 4.749 4.350 0.000 0.000 0.197 103 E C 1.984 178.562 176.600 -0.036 0.000 1.007 103 E CA 0.626 57.004 56.400 -0.036 0.000 0.890 103 E CB 0.362 30.041 29.700 -0.035 0.000 0.891 103 E HN 0.771 nan 8.360 nan 0.000 0.496 104 A N 0.420 123.203 122.820 -0.062 0.000 2.605 104 A HA 0.227 4.547 4.320 0.000 0.000 0.292 104 A C 1.525 179.097 177.584 -0.021 0.000 1.055 104 A CA -0.233 51.796 52.037 -0.014 0.000 0.969 104 A CB 0.182 19.186 19.000 0.006 0.000 1.236 104 A HN 0.024 nan 8.150 nan 0.000 0.534 105 V N 0.367 120.248 119.914 -0.054 0.000 2.295 105 V HA -0.241 3.879 4.120 0.000 0.000 0.246 105 V C 2.140 178.184 176.094 -0.082 0.000 1.049 105 V CA 2.480 64.706 62.300 -0.123 0.000 1.024 105 V CB -0.454 31.332 31.823 -0.061 0.000 0.648 105 V HN 0.555 nan 8.190 nan 0.000 0.447 106 D N 0.468 120.909 120.400 0.069 0.000 2.144 106 D HA -0.108 4.533 4.640 0.000 0.000 0.200 106 D C 2.171 178.559 176.300 0.146 0.000 0.978 106 D CA 1.638 55.744 54.000 0.177 0.000 0.833 106 D CB -0.295 40.590 40.800 0.141 0.000 0.961 106 D HN 0.520 nan 8.370 nan 0.000 0.470 107 G N 0.866 109.724 108.800 0.097 0.000 2.422 107 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 107 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 107 G C 1.835 176.808 174.900 0.123 0.000 1.140 107 G CA 0.096 45.264 45.100 0.114 0.000 0.775 107 G HN 0.215 nan 8.290 nan 0.000 0.545 108 L N -1.026 120.238 121.223 0.068 0.000 2.093 108 L HA -0.012 4.328 4.340 0.000 0.000 0.208 108 L C 2.611 179.569 176.870 0.147 0.000 1.085 108 L CA 0.804 55.702 54.840 0.097 0.000 0.755 108 L CB -0.434 41.563 42.059 -0.102 0.000 0.904 108 L HN 0.232 nan 8.230 nan 0.000 0.435 109 Y N 0.031 120.432 120.300 0.168 0.000 2.224 109 Y HA -0.288 4.262 4.550 0.000 0.000 0.289 109 Y C 2.733 178.700 175.900 0.112 0.000 1.146 109 Y CA 1.219 59.408 58.100 0.148 0.000 1.182 109 Y CB -0.174 38.347 38.460 0.102 0.000 0.983 109 Y HN 0.088 nan 8.280 nan 0.000 0.524 110 K N 0.610 121.154 120.400 0.241 0.000 2.152 110 K HA -0.240 4.080 4.320 0.000 0.000 0.206 110 K C 2.083 178.743 176.600 0.101 0.000 1.048 110 K CA 1.468 57.846 56.287 0.152 0.000 0.933 110 K CB -0.237 32.339 32.500 0.126 0.000 0.721 110 K HN 0.307 nan 8.250 nan 0.000 0.447 111 M N -0.912 118.740 119.600 0.087 0.000 2.549 111 M HA -0.043 4.437 4.480 0.000 0.000 0.260 111 M C 0.647 176.864 176.300 -0.138 0.000 1.076 111 M CA 1.543 56.829 55.300 -0.023 0.000 1.090 111 M CB 0.383 32.973 32.600 -0.016 0.000 1.418 111 M HN 0.489 nan 8.290 nan 0.000 0.486 112 G N -0.581 108.192 108.800 -0.044 0.000 2.192 112 G HA2 -0.200 3.760 3.960 0.000 0.000 0.193 112 G HA3 -0.200 3.760 3.960 0.000 0.000 0.193 112 G C -0.099 174.770 174.900 -0.052 0.000 0.999 112 G CA -0.648 44.426 45.100 -0.043 0.000 0.659 112 G HN 0.381 nan 8.290 nan 0.000 0.503 113 F N 1.307 121.301 119.950 0.074 0.000 2.529 113 F HA 0.424 4.951 4.527 0.000 0.000 0.365 113 F C 1.890 177.820 175.800 0.216 0.000 1.102 113 F CA 0.933 58.964 58.000 0.053 0.000 1.271 113 F CB 1.295 40.241 39.000 -0.089 0.000 1.120 113 F HN 0.023 nan 8.300 nan 0.000 0.579 114 G N 3.520 112.590 108.800 0.450 0.000 2.484 114 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 114 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 114 G C -0.188 175.160 174.900 0.746 0.000 1.130 114 G CA 0.303 45.726 45.100 0.539 0.000 0.784 114 G HN 0.609 nan 8.290 nan 0.000 0.543 115 F N -2.891 117.342 119.950 0.473 0.000 2.693 115 F HA 0.705 5.233 4.527 0.000 0.000 0.309 115 F C -1.435 174.494 175.800 0.214 0.000 1.129 115 F CA -1.641 56.635 58.000 0.459 0.000 0.948 115 F CB 1.466 40.816 39.000 0.584 0.000 1.315 115 F HN -0.170 nan 8.300 nan 0.000 0.447 116 V N 1.241 121.225 119.914 0.117 0.000 2.540 116 V HA 0.465 4.585 4.120 0.000 0.000 0.302 116 V C -0.987 175.051 176.094 -0.093 0.000 1.035 116 V CA -0.580 61.573 62.300 -0.245 0.000 0.873 116 V CB 1.739 33.256 31.823 -0.511 0.000 0.992 116 V HN 0.879 nan 8.190 nan 0.000 0.428 117 E N 4.464 124.574 120.200 -0.151 0.000 2.176 117 E HA 0.625 4.975 4.350 0.000 0.000 0.267 117 E C -0.860 175.653 176.600 -0.145 0.000 0.893 117 E CA -0.626 55.723 56.400 -0.084 0.000 0.761 117 E CB 1.640 31.384 29.700 0.072 0.000 1.133 117 E HN 0.741 nan 8.360 nan 0.000 0.409 118 I N 1.091 121.571 120.570 -0.150 0.000 2.793 118 I HA 0.931 5.101 4.170 0.000 0.000 0.313 118 I C 0.476 176.509 176.117 -0.141 0.000 0.998 118 I CA -0.250 60.951 61.300 -0.164 0.000 1.140 118 I CB 1.747 39.651 38.000 -0.161 0.000 1.327 118 I HN 0.720 nan 8.210 nan 0.000 0.491 119 G N 2.240 110.933 108.800 -0.179 0.000 2.434 119 G HA2 -0.066 3.894 3.960 0.000 0.000 0.671 119 G HA3 -0.066 3.894 3.960 0.000 0.000 0.671 119 G C -0.775 174.050 174.900 -0.125 0.000 1.280 119 G CA -0.478 44.529 45.100 -0.156 0.000 0.975 119 G HN 0.855 nan 8.290 nan 0.000 0.510 120 S N -1.112 114.543 115.700 -0.076 0.000 2.580 120 S HA 0.553 5.023 4.470 0.000 0.000 0.274 120 S C 0.498 174.952 174.600 -0.243 0.000 1.329 120 S CA -0.246 57.850 58.200 -0.173 0.000 1.036 120 S CB 1.451 64.445 63.200 -0.344 0.000 0.919 120 S HN 1.148 nan 8.310 nan 0.000 0.515 121 V N 3.043 122.818 119.914 -0.232 0.000 2.459 121 V HA 0.540 4.661 4.120 0.000 0.000 0.295 121 V C 0.549 176.496 176.094 -0.246 0.000 1.029 121 V CA -0.853 61.338 62.300 -0.181 0.000 0.874 121 V CB 1.560 33.317 31.823 -0.109 0.000 0.985 121 V HN 1.027 nan 8.190 nan 0.000 0.438 122 T N 2.186 116.617 114.554 -0.204 0.000 2.952 122 T HA 0.491 4.841 4.350 0.000 0.000 0.286 122 T C -2.130 172.497 174.700 -0.122 0.000 1.024 122 T CA -2.098 59.878 62.100 -0.208 0.000 1.029 122 T CB 2.233 71.008 68.868 -0.155 0.000 1.094 122 T HN 0.326 nan 8.240 nan 0.000 0.515 123 P HA 0.004 nan 4.420 nan 0.000 0.213 123 P C 0.190 177.460 177.300 -0.051 0.000 1.170 123 P CA 1.199 64.249 63.100 -0.084 0.000 0.893 123 P CB 0.175 31.822 31.700 -0.089 0.000 0.784 124 K N -0.750 119.626 120.400 -0.041 0.000 2.098 124 K HA 0.376 4.696 4.320 0.000 0.000 0.258 124 K C -2.482 174.112 176.600 -0.011 0.000 0.973 124 K CA -2.938 53.336 56.287 -0.021 0.000 0.898 124 K CB -0.710 31.781 32.500 -0.015 0.000 1.057 124 K HN -0.107 nan 8.250 nan 0.000 0.447 125 P HA -0.023 nan 4.420 nan 0.000 0.266 125 P C -0.798 176.511 177.300 0.015 0.000 1.195 125 P CA 0.208 63.312 63.100 0.006 0.000 0.768 125 P CB 0.313 32.005 31.700 -0.014 0.000 0.838 126 Q N 0.090 119.911 119.800 0.036 0.000 2.435 126 Q HA 0.368 4.708 4.340 0.000 0.000 0.282 126 Q C -0.167 175.874 176.000 0.067 0.000 1.020 126 Q CA -0.764 55.068 55.803 0.050 0.000 0.820 126 Q CB 1.438 30.214 28.738 0.064 0.000 1.436 126 Q HN 0.250 nan 8.270 nan 0.000 0.395 127 E N 0.800 121.039 120.200 0.064 0.000 2.299 127 E HA 0.145 4.496 4.350 0.000 0.000 0.193 127 E C 0.602 177.266 176.600 0.107 0.000 0.998 127 E CA 0.839 57.282 56.400 0.072 0.000 0.851 127 E CB 0.267 30.000 29.700 0.054 0.000 0.795 127 E HN 0.860 nan 8.360 nan 0.000 0.492 128 G N 1.525 110.394 108.800 0.116 0.000 2.681 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 128 G C -0.394 174.571 174.900 0.109 0.000 1.353 128 G CA -0.495 44.691 45.100 0.142 0.000 0.872 128 G HN 0.123 nan 8.290 nan 0.000 0.557 129 N N 1.683 120.448 118.700 0.108 0.000 2.399 129 N HA 0.485 5.225 4.740 0.000 0.000 0.250 129 N C -2.002 173.545 175.510 0.061 0.000 1.272 129 N CA -0.524 52.568 53.050 0.070 0.000 0.928 129 N CB 0.198 38.717 38.487 0.054 0.000 1.158 129 N HN 0.459 nan 8.380 nan 0.000 0.463 130 P HA 0.127 nan 4.420 nan 0.000 0.269 130 P C -0.339 176.974 177.300 0.022 0.000 1.215 130 P CA 0.154 63.275 63.100 0.035 0.000 0.780 130 P CB 0.777 32.496 31.700 0.032 0.000 0.898 131 R N 1.987 122.494 120.500 0.011 0.000 2.428 131 R HA 0.476 4.816 4.340 0.000 0.000 0.294 131 R C -1.634 174.668 176.300 0.003 0.000 1.000 131 R CA -1.460 54.628 56.100 -0.020 0.000 0.960 131 R CB 0.141 30.428 30.300 -0.022 0.000 1.076 131 R HN 0.512 nan 8.270 nan 0.000 0.475 132 P HA 0.266 nan 4.420 nan 0.000 0.286 132 P C -0.655 176.559 177.300 -0.144 0.000 1.261 132 P CA -0.606 62.427 63.100 -0.111 0.000 0.821 132 P CB 1.128 32.771 31.700 -0.095 0.000 1.013 133 R N -0.130 120.109 120.500 -0.434 0.000 2.527 133 R HA 0.434 4.774 4.340 0.000 0.000 0.402 133 R C -0.873 175.009 176.300 -0.697 0.000 0.933 133 R CA -0.374 55.500 56.100 -0.377 0.000 1.171 133 R CB 0.180 30.331 30.300 -0.248 0.000 1.612 133 R HN 0.179 nan 8.270 nan 0.000 0.546 134 V N 1.319 120.576 119.914 -1.096 0.000 2.808 134 V HA 0.578 4.698 4.120 0.000 0.000 0.308 134 V C -1.408 174.030 176.094 -1.094 0.000 1.099 134 V CA -0.695 61.090 62.300 -0.858 0.000 0.920 134 V CB 1.886 33.370 31.823 -0.565 0.000 1.014 134 V HN 0.115 nan 8.190 nan 0.000 0.425 135 F N 2.175 122.055 119.950 -0.115 0.000 2.574 135 F HA 0.659 5.186 4.527 0.001 0.000 0.313 135 F C 0.279 176.039 175.800 -0.067 0.000 1.130 135 F CA -0.717 57.236 58.000 -0.078 0.000 0.936 135 F CB 2.128 41.091 39.000 -0.063 0.000 1.219 135 F HN 0.254 nan 8.300 nan 0.000 0.445 136 R N 2.347 122.900 120.500 0.089 0.000 2.486 136 R HA 0.698 5.038 4.340 0.000 0.000 0.286 136 R C -1.369 175.003 176.300 0.120 0.000 0.999 136 R CA -1.019 55.122 56.100 0.069 0.000 0.993 136 R CB 1.360 31.657 30.300 -0.004 0.000 1.084 136 R HN 0.437 nan 8.270 nan 0.000 0.487 137 L N 4.605 125.920 121.223 0.154 0.000 2.495 137 L HA 0.290 4.630 4.340 0.000 0.000 0.248 137 L C -1.844 175.075 176.870 0.081 0.000 1.229 137 L CA -1.512 53.382 54.840 0.090 0.000 0.942 137 L CB 1.544 43.631 42.059 0.046 0.000 1.242 137 L HN 0.441 nan 8.230 nan 0.000 0.484 138 P HA -0.100 nan 4.420 nan 0.000 0.219 138 P C 0.932 178.172 177.300 -0.101 0.000 1.150 138 P CA 1.014 64.158 63.100 0.072 0.000 0.814 138 P CB 0.534 32.311 31.700 0.128 0.000 0.787 139 E N -0.275 119.893 120.200 -0.054 0.000 2.338 139 E HA -0.116 4.234 4.350 0.000 0.000 0.197 139 E C 1.071 177.615 176.600 -0.095 0.000 1.007 139 E CA 0.939 57.301 56.400 -0.063 0.000 0.849 139 E CB -0.526 29.154 29.700 -0.033 0.000 0.774 139 E HN 0.353 nan 8.360 nan 0.000 0.506 140 D N -0.402 119.926 120.400 -0.121 0.000 2.433 140 D HA 0.024 4.664 4.640 0.000 0.000 0.211 140 D C -0.266 175.899 176.300 -0.225 0.000 1.114 140 D CA 0.031 53.956 54.000 -0.124 0.000 0.837 140 D CB 0.408 41.165 40.800 -0.071 0.000 0.984 140 D HN 0.057 nan 8.370 nan 0.000 0.505 141 Q N -0.011 119.511 119.800 -0.464 0.000 2.435 141 Q HA -0.181 4.159 4.340 0.000 0.000 0.312 141 Q C -0.373 175.344 176.000 -0.473 0.000 1.333 141 Q CA 0.563 55.793 55.803 -0.954 0.000 0.883 141 Q CB -1.341 27.034 28.738 -0.604 0.000 1.170 141 Q HN 0.357 nan 8.270 nan 0.000 0.443 142 A N -0.642 122.089 122.820 -0.148 0.000 2.527 142 A HA 0.904 5.224 4.320 0.000 0.000 0.293 142 A C -0.785 176.910 177.584 0.184 0.000 1.117 142 A CA -0.513 51.560 52.037 0.061 0.000 0.723 142 A CB 2.133 21.134 19.000 0.003 0.000 1.313 142 A HN 0.105 nan 8.150 nan 0.000 0.411 143 V N 0.736 120.700 119.914 0.084 0.000 2.876 143 V HA 0.530 4.651 4.120 0.000 0.000 0.312 143 V C -0.848 175.261 176.094 0.025 0.000 1.085 143 V CA -0.320 61.996 62.300 0.028 0.000 0.945 143 V CB 1.928 33.694 31.823 -0.096 0.000 1.017 143 V HN 0.733 nan 8.190 nan 0.000 0.428 144 I N 3.739 124.352 120.570 0.071 0.000 2.433 144 I HA 0.486 4.656 4.170 0.000 0.000 0.292 144 I C -0.572 175.609 176.117 0.107 0.000 1.001 144 I CA -0.399 60.958 61.300 0.096 0.000 1.119 144 I CB 1.977 40.054 38.000 0.130 0.000 1.289 144 I HN 0.903 nan 8.210 nan 0.000 0.438 145 N N 4.767 123.495 118.700 0.046 0.000 2.229 145 N HA 0.635 5.375 4.740 0.000 0.000 0.298 145 N C -0.799 174.722 175.510 0.019 0.000 1.114 145 N CA -1.074 51.961 53.050 -0.024 0.000 0.776 145 N CB 1.563 40.027 38.487 -0.038 0.000 1.501 145 N HN 0.575 nan 8.380 nan 0.000 0.474 146 R N 0.854 121.337 120.500 -0.028 0.000 2.718 146 R HA 0.244 4.585 4.340 0.000 0.000 0.307 146 R C -0.562 175.743 176.300 0.009 0.000 1.244 146 R CA -0.673 55.435 56.100 0.013 0.000 1.348 146 R CB -0.847 29.482 30.300 0.048 0.000 1.304 146 R HN 0.561 nan 8.270 nan 0.000 0.663 147 Y N 1.599 121.912 120.300 0.022 0.000 2.165 147 Y HA -0.138 4.413 4.550 0.000 0.000 0.286 147 Y C 1.893 177.812 175.900 0.031 0.000 1.155 147 Y CA 1.837 59.960 58.100 0.038 0.000 1.164 147 Y CB 0.188 38.694 38.460 0.077 0.000 0.978 147 Y HN 0.736 nan 8.280 nan 0.000 0.513 148 G N -0.530 108.354 108.800 0.141 0.000 2.212 148 G HA2 -0.322 3.638 3.960 0.000 0.000 0.255 148 G HA3 -0.322 3.638 3.960 0.000 0.000 0.255 148 G C 0.138 175.122 174.900 0.140 0.000 1.062 148 G CA -0.054 45.063 45.100 0.028 0.000 0.815 148 G HN 0.540 nan 8.290 nan 0.000 0.497 149 F N -1.205 118.812 119.950 0.111 0.000 2.983 149 F HA -0.251 4.276 4.527 0.000 0.000 0.288 149 F C 1.176 177.008 175.800 0.053 0.000 0.980 149 F CA 0.268 58.303 58.000 0.058 0.000 0.965 149 F CB -1.520 37.506 39.000 0.044 0.000 0.967 149 F HN 0.713 nan 8.300 nan 0.000 0.800 150 N N 1.409 120.244 118.700 0.225 0.000 2.440 150 N HA 0.194 4.934 4.740 0.000 0.000 0.265 150 N C -0.345 175.273 175.510 0.179 0.000 1.239 150 N CA 0.461 53.607 53.050 0.160 0.000 0.909 150 N CB 1.923 40.484 38.487 0.125 0.000 1.066 150 N HN 0.278 nan 8.380 nan 0.000 0.474 151 S N 1.164 116.957 115.700 0.154 0.000 2.546 151 S HA 0.219 4.690 4.470 0.000 0.000 0.272 151 S C 0.259 174.903 174.600 0.074 0.000 1.140 151 S CA -0.749 57.541 58.200 0.151 0.000 0.920 151 S CB 0.664 63.896 63.200 0.052 0.000 1.083 151 S HN 0.638 nan 8.310 nan 0.000 0.476 152 H N 2.640 121.603 119.070 -0.177 0.000 2.521 152 H HA 0.226 4.782 4.556 0.000 0.000 0.286 152 H C 1.346 176.622 175.328 -0.087 0.000 1.034 152 H CA 0.336 56.255 56.048 -0.215 0.000 1.278 152 H CB 0.159 29.750 29.762 -0.285 0.000 1.386 152 H HN 1.003 nan 8.280 nan 0.000 0.567 153 G N -0.304 108.538 108.800 0.070 0.000 2.699 153 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 153 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 153 G C 0.371 175.277 174.900 0.009 0.000 1.301 153 G CA -0.325 44.784 45.100 0.016 0.000 0.816 153 G HN 0.170 nan 8.290 nan 0.000 0.595 154 L N 0.510 121.720 121.223 -0.021 0.000 2.042 154 L HA -0.093 4.247 4.340 0.000 0.000 0.210 154 L C 3.180 180.033 176.870 -0.030 0.000 1.076 154 L CA 2.311 57.130 54.840 -0.034 0.000 0.749 154 L CB -0.622 41.407 42.059 -0.050 0.000 0.893 154 L HN 0.741 nan 8.230 nan 0.000 0.432 155 S N -0.474 115.222 115.700 -0.007 0.000 2.356 155 S HA -0.155 4.315 4.470 0.000 0.000 0.223 155 S C 1.983 176.641 174.600 0.097 0.000 1.032 155 S CA 1.378 59.592 58.200 0.022 0.000 1.005 155 S CB -0.146 63.097 63.200 0.072 0.000 0.867 155 S HN 0.176 nan 8.310 nan 0.000 0.449 156 V N 1.460 121.427 119.914 0.088 0.000 2.295 156 V HA -0.129 3.991 4.120 0.000 0.000 0.246 156 V C 2.483 178.633 176.094 0.093 0.000 1.049 156 V CA 1.888 64.249 62.300 0.102 0.000 1.024 156 V CB -0.684 31.168 31.823 0.047 0.000 0.648 156 V HN 0.438 nan 8.190 nan 0.000 0.447 157 V N -0.113 119.836 119.914 0.058 0.000 2.427 157 V HA -0.258 3.862 4.120 0.000 0.000 0.248 157 V C 2.461 178.546 176.094 -0.015 0.000 1.051 157 V CA 2.147 64.466 62.300 0.032 0.000 1.048 157 V CB -0.603 31.225 31.823 0.009 0.000 0.666 157 V HN 0.679 nan 8.190 nan 0.000 0.456 158 E N 0.091 120.246 120.200 -0.075 0.000 2.058 158 E HA -0.292 4.058 4.350 0.000 0.000 0.194 158 E C 2.124 178.608 176.600 -0.194 0.000 0.997 158 E CA 2.155 58.451 56.400 -0.173 0.000 0.801 158 E CB -0.186 29.336 29.700 -0.297 0.000 0.746 158 E HN 0.796 nan 8.360 nan 0.000 0.450 159 H N -0.494 118.572 119.070 -0.007 0.000 2.389 159 H HA -0.021 4.535 4.556 0.000 0.000 0.299 159 H C 2.334 177.661 175.328 -0.001 0.000 1.081 159 H CA 1.574 57.618 56.048 -0.007 0.000 1.345 159 H CB -0.002 29.753 29.762 -0.013 0.000 1.393 159 H HN 0.059 nan 8.280 nan 0.000 0.520 160 R N 0.690 121.254 120.500 0.106 0.000 2.073 160 R HA -0.110 4.230 4.340 0.000 0.000 0.234 160 R C 1.876 178.199 176.300 0.039 0.000 1.134 160 R CA 1.244 57.383 56.100 0.065 0.000 0.952 160 R CB -0.171 30.166 30.300 0.061 0.000 0.850 160 R HN 0.301 nan 8.270 nan 0.000 0.433 161 L N -0.194 121.039 121.223 0.016 0.000 2.156 161 L HA -0.086 4.254 4.340 0.000 0.000 0.208 161 L C 2.580 179.458 176.870 0.014 0.000 1.095 161 L CA 1.082 55.926 54.840 0.007 0.000 0.770 161 L CB -0.358 41.693 42.059 -0.013 0.000 0.914 161 L HN 0.201 nan 8.230 nan 0.000 0.439 162 R N 0.159 120.664 120.500 0.008 0.000 2.120 162 R HA -0.124 4.216 4.340 0.000 0.000 0.234 162 R C 2.344 178.668 176.300 0.038 0.000 1.123 162 R CA 1.222 57.334 56.100 0.020 0.000 0.975 162 R CB -0.356 29.956 30.300 0.019 0.000 0.866 162 R HN 0.332 nan 8.270 nan 0.000 0.446 163 A N 1.600 124.448 122.820 0.047 0.000 2.121 163 A HA -0.148 4.172 4.320 0.000 0.000 0.218 163 A C 1.586 179.190 177.584 0.034 0.000 1.154 163 A CA 1.110 53.172 52.037 0.042 0.000 0.679 163 A CB -0.201 18.825 19.000 0.042 0.000 0.795 163 A HN 0.398 nan 8.150 nan 0.000 0.458 164 R N -0.991 119.529 120.500 0.034 0.000 2.629 164 R HA 0.310 4.650 4.340 0.000 0.000 0.408 164 R C 1.176 177.494 176.300 0.031 0.000 1.057 164 R CA 0.253 56.373 56.100 0.034 0.000 1.119 164 R CB -0.459 29.866 30.300 0.041 0.000 1.403 164 R HN 0.461 nan 8.270 nan 0.000 0.576 165 Q N 0.992 120.810 119.800 0.030 0.000 2.084 165 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 165 Q C 1.289 177.304 176.000 0.025 0.000 0.978 165 Q CA 1.600 57.421 55.803 0.031 0.000 0.844 165 Q CB 0.242 29.005 28.738 0.041 0.000 0.898 165 Q HN 0.356 nan 8.270 nan 0.000 0.426 166 Q N 0.257 120.071 119.800 0.022 0.000 2.245 166 Q HA -0.093 4.248 4.340 0.000 0.000 0.201 166 Q C 1.708 177.711 176.000 0.004 0.000 0.955 166 Q CA 0.995 56.806 55.803 0.013 0.000 0.870 166 Q CB -0.112 28.635 28.738 0.014 0.000 0.945 166 Q HN 0.360 nan 8.270 nan 0.000 0.461 167 K N 0.804 121.210 120.400 0.010 0.000 2.057 167 K HA -0.241 4.079 4.320 0.000 0.000 0.207 167 K C 2.029 178.626 176.600 -0.006 0.000 1.049 167 K CA 1.534 57.825 56.287 0.006 0.000 0.931 167 K CB 0.156 32.669 32.500 0.021 0.000 0.714 167 K HN -0.039 nan 8.250 nan 0.000 0.440 168 Q N 0.544 120.348 119.800 0.007 0.000 2.124 168 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 168 Q C 1.732 177.709 176.000 -0.039 0.000 0.977 168 Q CA 1.875 57.675 55.803 -0.005 0.000 0.850 168 Q CB -0.346 28.406 28.738 0.024 0.000 0.901 168 Q HN 0.416 nan 8.270 nan 0.000 0.429 169 A N 0.627 123.432 122.820 -0.026 0.000 1.908 169 A HA -0.244 4.076 4.320 0.000 0.000 0.218 169 A C 1.979 179.536 177.584 -0.046 0.000 1.181 169 A CA 1.867 53.883 52.037 -0.035 0.000 0.627 169 A CB -0.484 18.502 19.000 -0.023 0.000 0.818 169 A HN 0.415 nan 8.150 nan 0.000 0.445 170 K N -0.552 119.822 120.400 -0.043 0.000 2.057 170 K HA -0.007 4.313 4.320 0.000 0.000 0.206 170 K C 1.895 178.445 176.600 -0.084 0.000 1.050 170 K CA 1.245 57.502 56.287 -0.050 0.000 0.935 170 K CB -0.376 32.102 32.500 -0.038 0.000 0.715 170 K HN 0.457 nan 8.250 nan 0.000 0.439 171 L N 0.691 121.843 121.223 -0.119 0.000 2.017 171 L HA -0.207 4.133 4.340 0.000 0.000 0.208 171 L C 2.462 179.204 176.870 -0.215 0.000 1.073 171 L CA 1.423 56.132 54.840 -0.218 0.000 0.745 171 L CB -0.760 41.091 42.059 -0.347 0.000 0.894 171 L HN 0.212 nan 8.230 nan 0.000 0.432 172 T N -1.124 113.327 114.554 -0.171 0.000 2.720 172 T HA -0.249 4.101 4.350 0.000 0.000 0.268 172 T C 1.771 176.412 174.700 -0.097 0.000 1.037 172 T CA 1.697 63.698 62.100 -0.165 0.000 1.144 172 T CB -0.186 68.591 68.868 -0.150 0.000 0.864 172 T HN 0.256 nan 8.240 nan 0.000 0.444 173 E N 1.476 121.638 120.200 -0.063 0.000 2.153 173 E HA -0.135 4.215 4.350 0.000 0.000 0.194 173 E C 1.748 178.321 176.600 -0.045 0.000 0.988 173 E CA 1.074 57.453 56.400 -0.035 0.000 0.811 173 E CB -0.361 29.321 29.700 -0.029 0.000 0.746 173 E HN 0.372 nan 8.360 nan 0.000 0.466 174 D N -1.208 119.151 120.400 -0.069 0.000 2.349 174 D HA 0.033 4.673 4.640 0.000 0.000 0.224 174 D C 0.428 176.689 176.300 -0.065 0.000 1.029 174 D CA 0.886 54.848 54.000 -0.064 0.000 0.879 174 D CB 0.234 40.985 40.800 -0.081 0.000 0.906 174 D HN 0.393 nan 8.370 nan 0.000 0.528 175 G N 0.887 109.635 108.800 -0.087 0.000 2.131 175 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 175 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 175 G C 0.213 175.045 174.900 -0.114 0.000 1.000 175 G CA -0.365 44.687 45.100 -0.081 0.000 0.680 175 G HN 0.304 nan 8.290 nan 0.000 0.514 176 L N 0.962 122.069 121.223 -0.194 0.000 2.495 176 L HA 0.348 4.688 4.340 0.000 0.000 0.248 176 L C -2.404 174.354 176.870 -0.186 0.000 1.229 176 L CA -1.937 52.779 54.840 -0.205 0.000 0.942 176 L CB 1.859 43.597 42.059 -0.534 0.000 1.242 176 L HN -0.084 nan 8.230 nan 0.000 0.484 177 P HA 0.276 nan 4.420 nan 0.000 0.276 177 P C -1.020 176.361 177.300 0.135 0.000 1.252 177 P CA -0.509 62.475 63.100 -0.194 0.000 0.802 177 P CB 1.203 32.564 31.700 -0.565 0.000 1.035 178 L N 0.697 121.921 121.223 0.003 0.000 2.362 178 L HA 0.792 5.132 4.340 0.000 0.000 0.275 178 L C -0.261 176.435 176.870 -0.291 0.000 0.998 178 L CA -0.218 54.618 54.840 -0.005 0.000 0.820 178 L CB 1.285 43.346 42.059 0.003 0.000 1.270 178 L HN 0.480 nan 8.230 nan 0.000 0.415 179 G N 3.695 112.204 108.800 -0.485 0.000 2.420 179 G HA2 0.643 4.604 3.960 0.000 0.000 0.331 179 G HA3 0.643 4.604 3.960 0.000 0.000 0.331 179 G C -1.698 172.906 174.900 -0.494 0.000 1.168 179 G CA -0.554 43.826 45.100 -1.200 0.000 0.936 179 G HN 0.511 nan 8.290 nan 0.000 0.479 180 V N 2.291 121.983 119.914 -0.370 0.000 2.531 180 V HA 0.379 4.500 4.120 0.000 0.000 0.301 180 V C -0.609 175.444 176.094 -0.068 0.000 1.034 180 V CA -1.204 60.999 62.300 -0.161 0.000 0.865 180 V CB 1.685 33.442 31.823 -0.111 0.000 0.995 180 V HN 0.750 nan 8.190 nan 0.000 0.424 181 N N 5.272 123.947 118.700 -0.042 0.000 2.408 181 N HA 0.506 5.247 4.740 0.000 0.000 0.280 181 N C -1.187 174.312 175.510 -0.018 0.000 1.002 181 N CA -0.360 52.701 53.050 0.017 0.000 0.907 181 N CB 1.493 40.002 38.487 0.037 0.000 1.161 181 N HN 0.619 nan 8.380 nan 0.000 0.488 182 L N 2.183 123.428 121.223 0.036 0.000 2.309 182 L HA 0.640 4.981 4.340 0.000 0.000 0.282 182 L C 1.141 178.012 176.870 0.002 0.000 1.036 182 L CA -0.795 54.054 54.840 0.015 0.000 0.806 182 L CB 1.748 43.895 42.059 0.148 0.000 1.220 182 L HN 0.535 nan 8.230 nan 0.000 0.429 183 G N 2.000 110.608 108.800 -0.320 0.000 3.175 183 G HA2 0.702 4.662 3.960 0.000 0.000 0.255 183 G HA3 0.702 4.662 3.960 0.000 0.000 0.255 183 G C -1.454 173.089 174.900 -0.595 0.000 1.352 183 G CA -0.594 44.153 45.100 -0.589 0.000 1.037 183 G HN 0.608 nan 8.290 nan 0.000 0.556 184 K N -0.875 119.282 120.400 -0.405 0.000 2.385 184 K HA 0.510 4.830 4.320 0.000 0.000 0.248 184 K C -0.753 175.825 176.600 -0.036 0.000 0.955 184 K CA -0.877 55.234 56.287 -0.294 0.000 0.816 184 K CB 2.062 34.401 32.500 -0.269 0.000 1.250 184 K HN 0.378 nan 8.250 nan 0.000 0.434 185 N N 1.014 119.683 118.700 -0.052 0.000 2.444 185 N HA 0.007 4.747 4.740 0.000 0.000 0.255 185 N C 0.556 176.109 175.510 0.072 0.000 1.255 185 N CA -0.340 52.726 53.050 0.026 0.000 0.933 185 N CB 0.996 39.481 38.487 -0.004 0.000 1.143 185 N HN 0.690 nan 8.380 nan 0.000 0.453 186 K N 0.011 120.467 120.400 0.092 0.000 2.032 186 K HA -0.158 4.162 4.320 0.000 0.000 0.209 186 K C 1.097 177.728 176.600 0.051 0.000 1.048 186 K CA 1.663 57.998 56.287 0.079 0.000 0.927 186 K CB -0.093 32.450 32.500 0.071 0.000 0.712 186 K HN 0.772 nan 8.250 nan 0.000 0.441 187 T N -1.722 112.855 114.554 0.037 0.000 3.122 187 T HA 0.113 4.463 4.350 0.000 0.000 0.250 187 T C 0.575 175.286 174.700 0.019 0.000 1.067 187 T CA -0.320 61.795 62.100 0.026 0.000 0.966 187 T CB 0.318 69.198 68.868 0.021 0.000 1.002 187 T HN 0.090 nan 8.240 nan 0.000 0.542 188 S N 0.517 116.226 115.700 0.015 0.000 2.560 188 S HA 0.172 4.642 4.470 0.000 0.000 0.284 188 S C 1.068 175.676 174.600 0.014 0.000 1.327 188 S CA -0.577 57.626 58.200 0.004 0.000 1.055 188 S CB 0.593 63.784 63.200 -0.016 0.000 0.868 188 S HN 0.244 nan 8.310 nan 0.000 0.506 189 V N 3.137 123.058 119.914 0.011 0.000 3.647 189 V HA 0.280 4.400 4.120 0.000 0.000 0.279 189 V C 0.280 176.387 176.094 0.021 0.000 1.314 189 V CA 0.385 62.695 62.300 0.017 0.000 1.125 189 V CB -0.267 31.564 31.823 0.014 0.000 0.907 189 V HN 0.866 nan 8.190 nan 0.000 0.434 190 D N -0.203 120.209 120.400 0.020 0.000 2.337 190 D HA 0.446 5.086 4.640 0.000 0.000 0.238 190 D C 0.769 177.090 176.300 0.034 0.000 1.331 190 D CA 0.366 54.383 54.000 0.030 0.000 0.967 190 D CB 1.558 42.372 40.800 0.023 0.000 1.382 190 D HN 0.018 nan 8.370 nan 0.000 0.549 191 A N 2.960 125.818 122.820 0.065 0.000 1.883 191 A HA 0.004 4.324 4.320 0.000 0.000 0.217 191 A C 2.148 179.832 177.584 0.165 0.000 1.186 191 A CA 2.019 54.114 52.037 0.096 0.000 0.624 191 A CB -0.505 18.608 19.000 0.187 0.000 0.822 191 A HN 0.611 nan 8.150 nan 0.000 0.444 192 A N -0.523 122.409 122.820 0.186 0.000 1.933 192 A HA -0.155 4.165 4.320 0.000 0.000 0.218 192 A C 1.964 179.635 177.584 0.144 0.000 1.175 192 A CA 2.181 54.345 52.037 0.213 0.000 0.628 192 A CB -0.442 18.633 19.000 0.124 0.000 0.814 192 A HN 0.544 nan 8.150 nan 0.000 0.444 193 E N 0.512 120.755 120.200 0.071 0.000 2.106 193 E HA -0.155 4.195 4.350 0.000 0.000 0.192 193 E C 1.343 177.941 176.600 -0.004 0.000 0.984 193 E CA 1.507 57.927 56.400 0.034 0.000 0.806 193 E CB -0.313 29.397 29.700 0.016 0.000 0.750 193 E HN 0.528 nan 8.360 nan 0.000 0.458 194 D N -0.762 119.600 120.400 -0.062 0.000 2.104 194 D HA -0.185 4.455 4.640 0.000 0.000 0.194 194 D C 1.678 177.853 176.300 -0.209 0.000 0.994 194 D CA 1.331 55.222 54.000 -0.180 0.000 0.830 194 D CB -0.408 40.205 40.800 -0.312 0.000 0.959 194 D HN 0.358 nan 8.370 nan 0.000 0.452 195 Y N 0.760 121.060 120.300 -0.001 0.000 2.242 195 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 195 Y C 2.454 178.352 175.900 -0.003 0.000 1.137 195 Y CA 0.929 59.027 58.100 -0.004 0.000 1.181 195 Y CB -0.340 38.125 38.460 0.009 0.000 0.989 195 Y HN -0.069 nan 8.280 nan 0.000 0.527 196 A N 0.359 123.264 122.820 0.141 0.000 1.933 196 A HA -0.238 4.082 4.320 0.000 0.000 0.218 196 A C 1.994 179.601 177.584 0.038 0.000 1.175 196 A CA 1.930 54.015 52.037 0.080 0.000 0.628 196 A CB -0.611 18.426 19.000 0.061 0.000 0.814 196 A HN 0.525 nan 8.150 nan 0.000 0.444 197 E N -0.730 119.477 120.200 0.011 0.000 2.077 197 E HA -0.120 4.230 4.350 0.000 0.000 0.193 197 E C 2.151 178.742 176.600 -0.016 0.000 0.989 197 E CA 0.784 57.177 56.400 -0.012 0.000 0.800 197 E CB -0.382 29.298 29.700 -0.033 0.000 0.746 197 E HN 0.620 nan 8.360 nan 0.000 0.452 198 G N 0.862 109.653 108.800 -0.016 0.000 2.440 198 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 198 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 198 G C 1.739 176.646 174.900 0.012 0.000 1.154 198 G CA 0.853 45.946 45.100 -0.012 0.000 0.767 198 G HN 0.128 nan 8.290 nan 0.000 0.552 199 V N 0.726 120.664 119.914 0.040 0.000 2.295 199 V HA -0.195 3.925 4.120 0.000 0.000 0.246 199 V C 2.937 179.042 176.094 0.018 0.000 1.049 199 V CA 2.080 64.404 62.300 0.040 0.000 1.024 199 V CB -0.489 31.366 31.823 0.053 0.000 0.648 199 V HN 0.323 nan 8.190 nan 0.000 0.447 200 R N -0.529 119.976 120.500 0.009 0.000 2.096 200 R HA -0.102 4.238 4.340 0.000 0.000 0.235 200 R C 2.166 178.451 176.300 -0.026 0.000 1.127 200 R CA 1.474 57.570 56.100 -0.007 0.000 0.968 200 R CB -0.405 29.890 30.300 -0.009 0.000 0.861 200 R HN 0.440 nan 8.270 nan 0.000 0.440 201 V N 0.659 120.554 119.914 -0.032 0.000 2.426 201 V HA -0.083 4.037 4.120 0.000 0.000 0.242 201 V C 1.988 178.048 176.094 -0.057 0.000 1.036 201 V CA 1.318 63.585 62.300 -0.055 0.000 1.044 201 V CB -0.116 31.670 31.823 -0.060 0.000 0.688 201 V HN 0.245 nan 8.190 nan 0.000 0.462 202 L N -0.013 121.186 121.223 -0.040 0.000 2.590 202 L HA 0.282 4.623 4.340 0.000 0.000 0.227 202 L C 2.429 179.292 176.870 -0.013 0.000 1.099 202 L CA 0.741 55.559 54.840 -0.036 0.000 0.872 202 L CB -0.573 41.461 42.059 -0.042 0.000 1.088 202 L HN 0.426 nan 8.230 nan 0.000 0.479 203 G N 2.003 110.805 108.800 0.004 0.000 2.469 203 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 203 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 203 G C -0.865 174.067 174.900 0.054 0.000 1.150 203 G CA 0.760 45.878 45.100 0.030 0.000 0.763 203 G HN 0.295 nan 8.290 nan 0.000 0.561 204 P HA 0.089 nan 4.420 nan 0.000 0.230 204 P C 1.250 178.660 177.300 0.183 0.000 1.158 204 P CA 0.673 63.844 63.100 0.119 0.000 0.769 204 P CB 0.045 31.705 31.700 -0.065 0.000 0.807 205 L N -2.567 118.698 121.223 0.071 0.000 2.808 205 L HA 0.367 4.707 4.340 0.000 0.000 0.246 205 L C 0.750 177.625 176.870 0.010 0.000 1.153 205 L CA -0.379 54.490 54.840 0.048 0.000 0.956 205 L CB 0.185 42.245 42.059 0.003 0.000 1.270 205 L HN -0.169 nan 8.230 nan 0.000 0.528 206 A N -1.019 121.804 122.820 0.006 0.000 2.374 206 A HA 0.428 4.748 4.320 0.000 0.000 0.317 206 A C 0.037 177.600 177.584 -0.035 0.000 1.094 206 A CA -0.537 51.469 52.037 -0.051 0.000 0.765 206 A CB 0.989 19.949 19.000 -0.066 0.000 1.268 206 A HN 0.032 nan 8.150 nan 0.000 0.438 207 D N -0.326 120.011 120.400 -0.105 0.000 2.194 207 D HA 0.067 4.707 4.640 0.000 0.000 0.204 207 D C -0.057 176.330 176.300 0.144 0.000 0.964 207 D CA 2.053 56.006 54.000 -0.078 0.000 0.846 207 D CB 0.041 40.592 40.800 -0.415 0.000 0.962 207 D HN 0.659 nan 8.370 nan 0.000 0.490 208 Y N -1.419 118.909 120.300 0.047 0.000 2.562 208 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 208 Y C -1.388 174.554 175.900 0.069 0.000 1.045 208 Y CA -1.318 56.831 58.100 0.082 0.000 1.028 208 Y CB 1.034 39.559 38.460 0.110 0.000 1.297 208 Y HN -0.348 nan 8.280 nan 0.000 0.463 209 L N 3.220 124.597 121.223 0.257 0.000 2.334 209 L HA 0.784 5.124 4.340 0.000 0.000 0.273 209 L C -1.060 175.958 176.870 0.247 0.000 1.013 209 L CA -1.482 53.454 54.840 0.160 0.000 0.816 209 L CB 2.189 44.312 42.059 0.107 0.000 1.278 209 L HN 0.613 nan 8.230 nan 0.000 0.431 210 V N 2.801 122.827 119.914 0.187 0.000 2.444 210 V HA 0.286 4.406 4.120 0.000 0.000 0.294 210 V C -0.101 176.056 176.094 0.105 0.000 1.022 210 V CA -0.719 61.684 62.300 0.172 0.000 0.850 210 V CB 1.998 33.946 31.823 0.208 0.000 0.992 210 V HN 0.389 nan 8.190 nan 0.000 0.426 211 V N 4.364 124.301 119.914 0.039 0.000 2.356 211 V HA 0.206 4.327 4.120 0.000 0.000 0.258 211 V C 0.546 176.617 176.094 -0.037 0.000 1.065 211 V CA -0.344 61.907 62.300 -0.082 0.000 0.935 211 V CB 0.723 32.404 31.823 -0.236 0.000 1.061 211 V HN 0.863 nan 8.190 nan 0.000 0.484 212 N N 4.581 123.337 118.700 0.093 0.000 2.448 212 N HA 0.065 4.805 4.740 0.000 0.000 0.250 212 N C -0.038 175.591 175.510 0.198 0.000 1.136 212 N CA 0.138 53.292 53.050 0.174 0.000 0.953 212 N CB 1.449 40.096 38.487 0.267 0.000 1.251 212 N HN 0.400 nan 8.380 nan 0.000 0.502 213 V N 2.896 122.864 119.914 0.090 0.000 2.982 213 V HA 0.205 4.325 4.120 0.000 0.000 0.368 213 V C 0.572 176.731 176.094 0.108 0.000 1.350 213 V CA 0.396 62.757 62.300 0.102 0.000 1.251 213 V CB -0.720 31.097 31.823 -0.010 0.000 1.284 213 V HN 0.730 nan 8.190 nan 0.000 0.533 214 S N -1.782 113.996 115.700 0.130 0.000 2.847 214 S HA 0.235 4.705 4.470 0.000 0.000 0.254 214 S C 0.657 175.304 174.600 0.079 0.000 1.039 214 S CA 0.225 58.478 58.200 0.089 0.000 1.113 214 S CB 0.274 63.519 63.200 0.075 0.000 1.092 214 S HN 0.446 nan 8.310 nan 0.000 0.620 215 S N 3.790 119.547 115.700 0.094 0.000 2.552 215 S HA 0.226 4.696 4.470 0.000 0.000 0.289 215 S C -1.454 173.115 174.600 -0.051 0.000 1.304 215 S CA -0.724 57.461 58.200 -0.025 0.000 1.063 215 S CB 0.721 63.741 63.200 -0.301 0.000 0.848 215 S HN 0.280 nan 8.310 nan 0.000 0.499 216 P HA 0.139 nan 4.420 nan 0.000 0.249 216 P C -0.057 177.204 177.300 -0.064 0.000 1.229 216 P CA 0.336 63.414 63.100 -0.036 0.000 0.788 216 P CB 0.066 31.758 31.700 -0.013 0.000 1.072 217 N N -0.795 117.827 118.700 -0.130 0.000 2.204 217 N HA 0.083 4.823 4.740 0.000 0.000 0.219 217 N C -0.232 175.173 175.510 -0.175 0.000 1.151 217 N CA 0.332 53.304 53.050 -0.130 0.000 0.867 217 N CB 0.697 39.110 38.487 -0.123 0.000 1.043 217 N HN -0.012 nan 8.380 nan 0.000 0.516 218 T N 0.592 115.030 114.554 -0.192 0.000 2.840 218 T HA 0.502 4.852 4.350 0.000 0.000 0.287 218 T C -0.118 174.561 174.700 -0.035 0.000 0.991 218 T CA -0.622 61.404 62.100 -0.124 0.000 0.964 218 T CB 2.065 70.837 68.868 -0.161 0.000 0.954 218 T HN 0.135 nan 8.240 nan 0.000 0.438 219 A N 2.040 124.856 122.820 -0.007 0.000 2.546 219 A HA 0.522 4.843 4.320 0.000 0.000 0.243 219 A C 1.608 179.208 177.584 0.028 0.000 1.063 219 A CA 0.645 52.687 52.037 0.009 0.000 0.757 219 A CB -0.779 18.228 19.000 0.013 0.000 0.991 219 A HN 1.653 nan 8.150 nan 0.000 0.503 220 G N 1.185 110.002 108.800 0.029 0.000 2.225 220 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 220 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 220 G C 0.890 175.826 174.900 0.060 0.000 0.988 220 G CA 0.771 45.896 45.100 0.042 0.000 0.625 220 G HN 1.356 nan 8.290 nan 0.000 0.527 221 L N 0.728 121.991 121.223 0.066 0.000 2.046 221 L HA 0.229 4.569 4.340 0.000 0.000 0.208 221 L C 2.758 179.683 176.870 0.093 0.000 1.077 221 L CA 2.730 57.635 54.840 0.110 0.000 0.747 221 L CB -0.395 41.739 42.059 0.125 0.000 0.896 221 L HN 0.379 nan 8.230 nan 0.000 0.432 222 R N -0.922 119.614 120.500 0.059 0.000 2.189 222 R HA -0.060 4.280 4.340 0.000 0.000 0.218 222 R C 2.303 178.628 176.300 0.041 0.000 1.074 222 R CA 1.048 57.176 56.100 0.048 0.000 0.991 222 R CB -0.408 29.911 30.300 0.032 0.000 0.883 222 R HN 0.604 nan 8.270 nan 0.000 0.457 223 S N 0.734 116.459 115.700 0.041 0.000 2.507 223 S HA -0.047 4.423 4.470 0.000 0.000 0.235 223 S C 1.803 176.426 174.600 0.038 0.000 0.988 223 S CA 0.686 58.907 58.200 0.036 0.000 0.944 223 S CB -0.261 62.959 63.200 0.034 0.000 0.762 223 S HN 0.255 nan 8.310 nan 0.000 0.526 224 L N 0.544 121.798 121.223 0.050 0.000 2.465 224 L HA 0.038 4.378 4.340 0.000 0.000 0.224 224 L C 2.637 179.517 176.870 0.017 0.000 1.145 224 L CA 0.691 55.556 54.840 0.042 0.000 0.834 224 L CB -0.627 41.469 42.059 0.063 0.000 0.944 224 L HN 0.366 nan 8.230 nan 0.000 0.451 225 Q N 0.496 120.308 119.800 0.019 0.000 2.436 225 Q HA 0.020 4.360 4.340 0.000 0.000 0.209 225 Q C 1.321 177.326 176.000 0.009 0.000 0.965 225 Q CA 0.359 56.168 55.803 0.010 0.000 0.910 225 Q CB -0.135 28.613 28.738 0.016 0.000 0.980 225 Q HN 0.533 nan 8.270 nan 0.000 0.491 226 G N 0.790 109.598 108.800 0.013 0.000 2.554 226 G HA2 -0.082 3.879 3.960 0.000 0.000 0.238 226 G HA3 -0.082 3.879 3.960 0.000 0.000 0.238 226 G C 0.304 175.208 174.900 0.007 0.000 1.259 226 G CA -0.355 44.751 45.100 0.011 0.000 0.843 226 G HN 0.112 nan 8.290 nan 0.000 0.582 227 K N 1.121 121.524 120.400 0.006 0.000 2.001 227 K HA -0.158 4.162 4.320 0.000 0.000 0.214 227 K C 2.780 179.383 176.600 0.004 0.000 1.050 227 K CA 1.848 58.137 56.287 0.003 0.000 0.934 227 K CB -0.263 32.239 32.500 0.003 0.000 0.718 227 K HN 0.504 nan 8.250 nan 0.000 0.443 228 A N 0.673 123.497 122.820 0.007 0.000 1.898 228 A HA -0.184 4.136 4.320 0.000 0.000 0.216 228 A C 1.990 179.580 177.584 0.010 0.000 1.181 228 A CA 1.756 53.797 52.037 0.008 0.000 0.620 228 A CB -0.529 18.477 19.000 0.010 0.000 0.819 228 A HN 0.506 nan 8.150 nan 0.000 0.442 229 E N -0.830 119.378 120.200 0.013 0.000 2.077 229 E HA -0.173 4.178 4.350 0.000 0.000 0.193 229 E C 1.883 178.489 176.600 0.009 0.000 0.989 229 E CA 1.160 57.570 56.400 0.017 0.000 0.800 229 E CB -0.164 29.550 29.700 0.023 0.000 0.746 229 E HN 0.459 nan 8.360 nan 0.000 0.452 230 L N 1.047 122.271 121.223 0.001 0.000 2.056 230 L HA -0.143 4.197 4.340 0.000 0.000 0.207 230 L C 2.345 179.207 176.870 -0.013 0.000 1.078 230 L CA 1.721 56.553 54.840 -0.014 0.000 0.749 230 L CB -0.324 41.726 42.059 -0.015 0.000 0.901 230 L HN -0.016 nan 8.230 nan 0.000 0.433 231 R N -0.610 119.887 120.500 -0.005 0.000 2.075 231 R HA -0.193 4.147 4.340 0.000 0.000 0.232 231 R C 2.557 178.857 176.300 -0.000 0.000 1.126 231 R CA 1.587 57.685 56.100 -0.004 0.000 0.963 231 R CB -0.283 30.016 30.300 -0.001 0.000 0.858 231 R HN 0.375 nan 8.270 nan 0.000 0.435 232 R N 0.521 121.024 120.500 0.006 0.000 2.073 232 R HA -0.168 4.172 4.340 0.000 0.000 0.234 232 R C 2.371 178.680 176.300 0.014 0.000 1.134 232 R CA 1.715 57.823 56.100 0.012 0.000 0.952 232 R CB -0.487 29.824 30.300 0.018 0.000 0.850 232 R HN 0.290 nan 8.270 nan 0.000 0.433 233 L N 1.097 122.327 121.223 0.011 0.000 2.012 233 L HA -0.136 4.204 4.340 0.000 0.000 0.210 233 L C 2.051 178.913 176.870 -0.013 0.000 1.073 233 L CA 1.755 56.600 54.840 0.007 0.000 0.748 233 L CB -0.366 41.682 42.059 -0.019 0.000 0.891 233 L HN 0.271 nan 8.230 nan 0.000 0.431 234 L N -1.332 119.874 121.223 -0.028 0.000 2.217 234 L HA -0.122 4.218 4.340 0.000 0.000 0.211 234 L C 2.322 179.188 176.870 -0.007 0.000 1.107 234 L CA 1.185 56.008 54.840 -0.029 0.000 0.783 234 L CB -0.949 41.091 42.059 -0.033 0.000 0.919 234 L HN 0.289 nan 8.230 nan 0.000 0.442 235 T N -0.160 114.393 114.554 -0.000 0.000 2.684 235 T HA -0.261 4.089 4.350 0.000 0.000 0.267 235 T C 1.929 176.637 174.700 0.014 0.000 1.036 235 T CA 1.713 63.817 62.100 0.006 0.000 1.148 235 T CB -0.075 68.797 68.868 0.007 0.000 0.863 235 T HN 0.274 nan 8.240 nan 0.000 0.436 236 K N 0.697 121.108 120.400 0.019 0.000 2.025 236 K HA -0.065 4.255 4.320 0.000 0.000 0.207 236 K C 2.231 178.852 176.600 0.034 0.000 1.049 236 K CA 1.012 57.317 56.287 0.029 0.000 0.933 236 K CB -0.336 32.188 32.500 0.040 0.000 0.714 236 K HN 0.117 nan 8.250 nan 0.000 0.438 237 V N 1.902 121.837 119.914 0.034 0.000 2.287 237 V HA -0.275 3.845 4.120 0.000 0.000 0.248 237 V C 2.336 178.449 176.094 0.031 0.000 1.053 237 V CA 1.794 64.117 62.300 0.038 0.000 1.027 237 V CB -0.379 31.455 31.823 0.017 0.000 0.646 237 V HN 0.344 nan 8.190 nan 0.000 0.447 238 L N -0.588 120.648 121.223 0.021 0.000 2.141 238 L HA -0.197 4.143 4.340 0.000 0.000 0.209 238 L C 2.605 179.489 176.870 0.023 0.000 1.094 238 L CA 1.592 56.445 54.840 0.021 0.000 0.763 238 L CB -0.569 41.498 42.059 0.014 0.000 0.908 238 L HN 0.413 nan 8.230 nan 0.000 0.437 239 Q N 0.120 119.932 119.800 0.021 0.000 2.084 239 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 239 Q C 2.071 178.085 176.000 0.023 0.000 0.978 239 Q CA 1.433 57.248 55.803 0.020 0.000 0.844 239 Q CB 0.174 28.923 28.738 0.019 0.000 0.898 239 Q HN 0.395 nan 8.270 nan 0.000 0.426 240 E N 0.399 120.615 120.200 0.028 0.000 2.077 240 E HA -0.196 4.154 4.350 0.000 0.000 0.193 240 E C 1.969 178.588 176.600 0.031 0.000 0.989 240 E CA 0.737 57.154 56.400 0.029 0.000 0.800 240 E CB -0.340 29.380 29.700 0.034 0.000 0.746 240 E HN 0.273 nan 8.360 nan 0.000 0.452 241 R N 1.355 121.877 120.500 0.036 0.000 2.081 241 R HA -0.143 4.197 4.340 0.000 0.000 0.235 241 R C 1.244 177.568 176.300 0.039 0.000 1.131 241 R CA 1.431 57.556 56.100 0.042 0.000 0.960 241 R CB -0.331 29.997 30.300 0.046 0.000 0.856 241 R HN 0.051 nan 8.270 nan 0.000 0.436 242 D N -0.631 119.788 120.400 0.032 0.000 2.264 242 D HA -0.066 4.574 4.640 0.000 0.000 0.208 242 D C 1.486 177.802 176.300 0.027 0.000 0.966 242 D CA 1.312 55.328 54.000 0.028 0.000 0.864 242 D CB -0.371 40.441 40.800 0.021 0.000 0.933 242 D HN 0.496 nan 8.370 nan 0.000 0.499 243 G N -0.172 108.643 108.800 0.025 0.000 2.848 243 G HA2 0.058 4.018 3.960 0.000 0.000 0.208 243 G HA3 0.058 4.018 3.960 0.000 0.000 0.208 243 G C 0.688 175.604 174.900 0.025 0.000 1.152 243 G CA -0.123 44.990 45.100 0.022 0.000 0.789 243 G HN 0.184 nan 8.290 nan 0.000 0.531 244 L N 0.465 121.709 121.223 0.036 0.000 2.418 244 L HA 0.371 4.712 4.340 0.000 0.000 0.265 244 L C 0.730 177.638 176.870 0.063 0.000 1.143 244 L CA -0.978 53.890 54.840 0.047 0.000 0.809 244 L CB 0.925 43.024 42.059 0.066 0.000 1.124 244 L HN 0.039 nan 8.230 nan 0.000 0.456 245 R N 1.236 121.785 120.500 0.080 0.000 2.698 245 R HA -0.035 4.305 4.340 0.000 0.000 0.266 245 R C 1.383 177.748 176.300 0.108 0.000 1.026 245 R CA -0.048 56.112 56.100 0.100 0.000 1.102 245 R CB 0.420 30.803 30.300 0.139 0.000 0.978 245 R HN 0.619 nan 8.270 nan 0.000 0.436 246 R N 1.343 121.881 120.500 0.063 0.000 2.105 246 R HA -0.141 4.199 4.340 0.000 0.000 0.239 246 R C 1.652 177.956 176.300 0.006 0.000 1.135 246 R CA 1.884 58.004 56.100 0.033 0.000 0.967 246 R CB -0.822 29.487 30.300 0.015 0.000 0.861 246 R HN 0.562 nan 8.270 nan 0.000 0.442 247 V N -1.311 118.584 119.914 -0.033 0.000 3.141 247 V HA -0.041 4.079 4.120 0.000 0.000 0.265 247 V C 0.803 176.720 176.094 -0.294 0.000 1.126 247 V CA 1.181 63.385 62.300 -0.160 0.000 1.141 247 V CB -0.709 30.979 31.823 -0.225 0.000 0.743 247 V HN 0.352 nan 8.190 nan 0.000 0.492 248 H N 0.809 119.893 119.070 0.024 0.000 2.469 248 H HA 0.446 5.002 4.556 0.000 0.000 0.286 248 H C 0.264 175.610 175.328 0.030 0.000 1.106 248 H CA -0.221 55.841 56.048 0.024 0.000 1.055 248 H CB 0.418 30.188 29.762 0.012 0.000 1.618 248 H HN 0.441 nan 8.280 nan 0.000 0.559 249 R N 2.931 123.492 120.500 0.102 0.000 2.239 249 R HA 0.237 4.577 4.340 0.000 0.000 0.332 249 R C -2.630 173.726 176.300 0.094 0.000 0.988 249 R CA -1.486 54.668 56.100 0.090 0.000 0.859 249 R CB 1.184 31.523 30.300 0.065 0.000 1.148 249 R HN 0.088 nan 8.270 nan 0.000 0.482 250 P HA 0.222 nan 4.420 nan 0.000 0.278 250 P C -0.897 176.485 177.300 0.137 0.000 1.258 250 P CA -0.503 62.677 63.100 0.134 0.000 0.811 250 P CB 1.324 33.093 31.700 0.116 0.000 1.063 251 A N 1.258 124.189 122.820 0.185 0.000 2.386 251 A HA 0.396 4.716 4.320 0.000 0.000 0.248 251 A C -0.149 177.529 177.584 0.157 0.000 1.082 251 A CA -0.216 51.913 52.037 0.155 0.000 0.789 251 A CB -0.039 19.067 19.000 0.177 0.000 1.025 251 A HN 0.362 nan 8.150 nan 0.000 0.490 252 V N 2.507 122.482 119.914 0.102 0.000 2.487 252 V HA 0.464 4.584 4.120 0.000 0.000 0.298 252 V C -0.652 175.479 176.094 0.061 0.000 1.028 252 V CA -0.221 62.134 62.300 0.092 0.000 0.860 252 V CB 1.099 32.957 31.823 0.058 0.000 0.991 252 V HN 0.731 nan 8.190 nan 0.000 0.427 253 L N 4.950 126.219 121.223 0.075 0.000 2.323 253 L HA 0.729 5.069 4.340 0.000 0.000 0.265 253 L C -0.380 176.507 176.870 0.028 0.000 1.012 253 L CA -0.631 54.225 54.840 0.028 0.000 0.820 253 L CB 2.215 44.269 42.059 -0.008 0.000 1.334 253 L HN 0.349 nan 8.230 nan 0.000 0.427 254 V N 1.144 121.061 119.914 0.005 0.000 2.417 254 V HA 0.439 4.559 4.120 0.000 0.000 0.291 254 V C -0.222 175.883 176.094 0.018 0.000 1.024 254 V CA -0.872 61.426 62.300 -0.003 0.000 0.861 254 V CB 1.593 33.402 31.823 -0.023 0.000 0.985 254 V HN 0.630 nan 8.190 nan 0.000 0.436 255 K N 5.798 126.220 120.400 0.037 0.000 2.211 255 K HA 0.685 5.005 4.320 0.000 0.000 0.275 255 K C -0.597 176.034 176.600 0.051 0.000 1.024 255 K CA -0.492 55.830 56.287 0.057 0.000 0.887 255 K CB 1.022 33.578 32.500 0.093 0.000 1.084 255 K HN 0.787 nan 8.250 nan 0.000 0.463 256 I N 0.508 121.105 120.570 0.045 0.000 2.797 256 I HA 0.677 4.847 4.170 0.000 0.000 0.307 256 I C -0.257 175.886 176.117 0.044 0.000 1.033 256 I CA -1.217 60.106 61.300 0.039 0.000 1.071 256 I CB 1.992 40.008 38.000 0.027 0.000 1.255 256 I HN 0.600 nan 8.210 nan 0.000 0.445 257 A N 3.900 126.744 122.820 0.039 0.000 2.313 257 A HA 0.589 4.909 4.320 0.000 0.000 0.261 257 A C -1.842 175.761 177.584 0.032 0.000 1.090 257 A CA -1.340 50.719 52.037 0.037 0.000 0.807 257 A CB -0.378 18.642 19.000 0.032 0.000 1.055 257 A HN 0.764 nan 8.150 nan 0.000 0.492 258 P HA 0.077 nan 4.420 nan 0.000 0.255 258 P C -0.314 176.998 177.300 0.020 0.000 1.248 258 P CA 0.579 63.694 63.100 0.025 0.000 0.807 258 P CB 0.337 32.052 31.700 0.024 0.000 1.150 259 D N 0.053 120.464 120.400 0.019 0.000 2.427 259 D HA 0.181 4.822 4.640 0.000 0.000 0.224 259 D C 0.647 176.956 176.300 0.015 0.000 1.157 259 D CA -0.037 53.972 54.000 0.015 0.000 0.828 259 D CB 0.392 41.200 40.800 0.013 0.000 0.974 259 D HN 0.237 nan 8.370 nan 0.000 0.498 260 L N 1.131 122.364 121.223 0.017 0.000 2.395 260 L HA 0.175 4.515 4.340 0.000 0.000 0.269 260 L C 1.464 178.342 176.870 0.014 0.000 1.133 260 L CA -0.408 54.442 54.840 0.016 0.000 0.812 260 L CB 0.800 42.870 42.059 0.018 0.000 1.125 260 L HN -0.020 nan 8.230 nan 0.000 0.452 261 T N -1.433 113.129 114.554 0.012 0.000 2.766 261 T HA 0.063 4.413 4.350 0.000 0.000 0.295 261 T C 1.233 175.940 174.700 0.012 0.000 1.024 261 T CA -0.497 61.610 62.100 0.011 0.000 1.018 261 T CB 1.011 69.885 68.868 0.010 0.000 1.002 261 T HN 0.578 nan 8.240 nan 0.000 0.532 262 S N 0.381 116.088 115.700 0.012 0.000 2.374 262 S HA -0.196 4.275 4.470 0.000 0.000 0.227 262 S C 2.075 176.682 174.600 0.011 0.000 1.037 262 S CA 1.624 59.832 58.200 0.013 0.000 1.024 262 S CB -0.635 62.572 63.200 0.012 0.000 0.861 262 S HN 0.864 nan 8.310 nan 0.000 0.456 263 Q N 1.648 121.454 119.800 0.009 0.000 2.050 263 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 263 Q C 1.412 177.417 176.000 0.008 0.000 0.980 263 Q CA 1.816 57.624 55.803 0.008 0.000 0.840 263 Q CB -0.480 28.262 28.738 0.007 0.000 0.898 263 Q HN 0.366 nan 8.270 nan 0.000 0.424 264 D N 0.049 120.455 120.400 0.009 0.000 2.104 264 D HA -0.166 4.474 4.640 0.000 0.000 0.194 264 D C 1.706 178.012 176.300 0.009 0.000 0.994 264 D CA 1.415 55.421 54.000 0.010 0.000 0.830 264 D CB -0.084 40.723 40.800 0.012 0.000 0.959 264 D HN 0.347 nan 8.370 nan 0.000 0.452 265 K N 0.479 120.886 120.400 0.012 0.000 2.026 265 K HA -0.150 4.170 4.320 0.000 0.000 0.208 265 K C 2.125 178.730 176.600 0.008 0.000 1.048 265 K CA 1.028 57.322 56.287 0.013 0.000 0.929 265 K CB -0.101 32.410 32.500 0.018 0.000 0.713 265 K HN 0.202 nan 8.250 nan 0.000 0.439 266 E N 1.170 121.375 120.200 0.008 0.000 2.085 266 E HA -0.248 4.102 4.350 0.000 0.000 0.194 266 E C 1.212 177.812 176.600 0.000 0.000 0.994 266 E CA 1.693 58.095 56.400 0.004 0.000 0.801 266 E CB 0.076 29.779 29.700 0.005 0.000 0.743 266 E HN 0.188 nan 8.360 nan 0.000 0.453 267 D N 0.529 120.930 120.400 0.002 0.000 2.097 267 D HA -0.132 4.508 4.640 0.000 0.000 0.197 267 D C 2.099 178.397 176.300 -0.003 0.000 0.984 267 D CA 1.058 55.058 54.000 -0.000 0.000 0.826 267 D CB -0.268 40.533 40.800 0.002 0.000 0.973 267 D HN 0.316 nan 8.370 nan 0.000 0.460 268 I N 1.248 121.818 120.570 -0.002 0.000 2.163 268 I HA -0.299 3.871 4.170 0.000 0.000 0.243 268 I C 2.465 178.576 176.117 -0.009 0.000 1.085 268 I CA 1.218 62.515 61.300 -0.005 0.000 1.347 268 I CB -0.257 37.743 38.000 -0.001 0.000 1.044 268 I HN -0.067 nan 8.210 nan 0.000 0.408 269 A N -0.219 122.595 122.820 -0.009 0.000 1.908 269 A HA -0.266 4.054 4.320 0.000 0.000 0.218 269 A C 2.498 180.070 177.584 -0.021 0.000 1.181 269 A CA 2.336 54.362 52.037 -0.017 0.000 0.627 269 A CB -0.875 18.114 19.000 -0.017 0.000 0.818 269 A HN 0.434 nan 8.150 nan 0.000 0.445 270 S N -0.670 115.021 115.700 -0.015 0.000 2.356 270 S HA -0.130 4.341 4.470 0.000 0.000 0.223 270 S C 1.919 176.510 174.600 -0.015 0.000 1.032 270 S CA 1.717 59.908 58.200 -0.015 0.000 1.005 270 S CB -0.551 62.643 63.200 -0.010 0.000 0.867 270 S HN 0.300 nan 8.310 nan 0.000 0.449 271 V N 1.508 121.415 119.914 -0.013 0.000 2.343 271 V HA -0.108 4.013 4.120 0.000 0.000 0.247 271 V C 2.536 178.620 176.094 -0.016 0.000 1.051 271 V CA 1.733 64.026 62.300 -0.013 0.000 1.036 271 V CB -0.702 31.114 31.823 -0.011 0.000 0.654 271 V HN 0.437 nan 8.190 nan 0.000 0.451 272 V N -0.423 119.480 119.914 -0.019 0.000 2.407 272 V HA -0.277 3.843 4.120 0.000 0.000 0.248 272 V C 2.417 178.496 176.094 -0.025 0.000 1.055 272 V CA 2.089 64.376 62.300 -0.022 0.000 1.049 272 V CB -0.596 31.212 31.823 -0.025 0.000 0.662 272 V HN 0.523 nan 8.190 nan 0.000 0.455 273 K N -0.403 119.980 120.400 -0.028 0.000 2.103 273 K HA -0.157 4.164 4.320 0.000 0.000 0.204 273 K C 2.249 178.835 176.600 -0.023 0.000 1.052 273 K CA 1.287 57.556 56.287 -0.031 0.000 0.945 273 K CB -0.116 32.363 32.500 -0.036 0.000 0.722 273 K HN 0.525 nan 8.250 nan 0.000 0.443 274 E N 0.887 121.076 120.200 -0.019 0.000 2.077 274 E HA -0.172 4.178 4.350 0.000 0.000 0.193 274 E C 1.605 178.198 176.600 -0.012 0.000 0.989 274 E CA 0.962 57.353 56.400 -0.014 0.000 0.800 274 E CB 0.147 29.840 29.700 -0.011 0.000 0.746 274 E HN 0.244 nan 8.360 nan 0.000 0.452 275 L N -0.767 120.449 121.223 -0.012 0.000 2.529 275 L HA 0.211 4.552 4.340 0.000 0.000 0.223 275 L C 1.350 178.215 176.870 -0.009 0.000 1.113 275 L CA 0.399 55.234 54.840 -0.009 0.000 0.861 275 L CB 0.226 42.280 42.059 -0.009 0.000 1.012 275 L HN 0.387 nan 8.230 nan 0.000 0.461 276 G N 1.321 110.113 108.800 -0.013 0.000 2.198 276 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 276 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 276 G C 0.345 175.239 174.900 -0.011 0.000 1.042 276 G CA -0.380 44.712 45.100 -0.014 0.000 0.791 276 G HN 0.146 nan 8.290 nan 0.000 0.502 277 I N 0.652 121.214 120.570 -0.012 0.000 2.948 277 I HA -0.031 4.140 4.170 0.000 0.000 0.303 277 I C 1.274 177.383 176.117 -0.013 0.000 1.224 277 I CA 0.671 61.965 61.300 -0.010 0.000 1.442 277 I CB 0.396 38.387 38.000 -0.015 0.000 1.328 277 I HN 0.190 nan 8.210 nan 0.000 0.578 278 D N 4.000 124.396 120.400 -0.006 0.000 2.289 278 D HA 0.126 4.766 4.640 0.000 0.000 0.207 278 D C 0.903 177.183 176.300 -0.032 0.000 0.966 278 D CA 0.672 54.666 54.000 -0.010 0.000 0.868 278 D CB 0.796 41.603 40.800 0.013 0.000 0.943 278 D HN 0.757 nan 8.370 nan 0.000 0.514 279 G N -0.403 108.375 108.800 -0.036 0.000 2.451 279 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 279 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 279 G C -1.938 172.935 174.900 -0.046 0.000 1.427 279 G CA -0.768 44.297 45.100 -0.059 0.000 0.792 279 G HN 0.015 nan 8.290 nan 0.000 0.498 280 L N 0.033 121.228 121.223 -0.046 0.000 2.370 280 L HA 0.645 4.986 4.340 0.000 0.000 0.266 280 L C -0.488 176.369 176.870 -0.023 0.000 1.002 280 L CA -0.944 53.883 54.840 -0.023 0.000 0.818 280 L CB 2.418 44.472 42.059 -0.008 0.000 1.325 280 L HN 0.353 nan 8.230 nan 0.000 0.418 281 I N 2.898 123.471 120.570 0.005 0.000 2.362 281 I HA 0.417 4.587 4.170 0.000 0.000 0.289 281 I C -0.941 175.200 176.117 0.040 0.000 0.994 281 I CA -0.697 60.619 61.300 0.026 0.000 1.158 281 I CB 1.947 39.983 38.000 0.061 0.000 1.315 281 I HN 0.176 nan 8.210 nan 0.000 0.451 282 V N 5.281 125.218 119.914 0.039 0.000 2.462 282 V HA 0.468 4.588 4.120 0.000 0.000 0.288 282 V C -0.070 176.051 176.094 0.044 0.000 1.020 282 V CA -0.362 61.962 62.300 0.040 0.000 0.857 282 V CB 1.646 33.489 31.823 0.034 0.000 1.013 282 V HN 0.916 nan 8.190 nan 0.000 0.431 283 T N 0.359 114.943 114.554 0.049 0.000 2.812 283 T HA 0.518 4.868 4.350 0.000 0.000 0.294 283 T C -0.300 174.437 174.700 0.062 0.000 1.159 283 T CA -0.767 61.363 62.100 0.051 0.000 1.008 283 T CB 2.207 71.100 68.868 0.042 0.000 1.289 283 T HN 0.326 nan 8.240 nan 0.000 0.514 284 N N 0.562 119.301 118.700 0.064 0.000 2.290 284 N HA 0.281 5.021 4.740 0.000 0.000 0.269 284 N C 0.402 175.946 175.510 0.057 0.000 1.295 284 N CA 0.256 53.350 53.050 0.073 0.000 0.932 284 N CB 0.832 39.365 38.487 0.078 0.000 1.128 284 N HN 0.964 nan 8.380 nan 0.000 0.532 285 T N -2.383 112.203 114.554 0.054 0.000 2.813 285 T HA 0.151 4.501 4.350 0.000 0.000 0.297 285 T C 0.483 175.199 174.700 0.028 0.000 1.036 285 T CA -0.447 61.675 62.100 0.037 0.000 1.044 285 T CB 0.693 69.582 68.868 0.035 0.000 0.993 285 T HN 0.377 nan 8.240 nan 0.000 0.535 286 T N 0.112 114.678 114.554 0.020 0.000 2.859 286 T HA 0.387 4.737 4.350 0.000 0.000 0.281 286 T C 1.212 175.917 174.700 0.008 0.000 1.005 286 T CA -0.414 61.694 62.100 0.014 0.000 1.025 286 T CB 0.821 69.696 68.868 0.011 0.000 0.977 286 T HN 0.804 nan 8.240 nan 0.000 0.458 287 V N 2.541 122.459 119.914 0.006 0.000 3.461 287 V HA 0.244 4.365 4.120 0.000 0.000 0.267 287 V C 1.147 177.239 176.094 -0.003 0.000 1.186 287 V CA 0.497 62.797 62.300 0.000 0.000 1.154 287 V CB -1.257 30.566 31.823 -0.001 0.000 0.802 287 V HN 0.821 nan 8.190 nan 0.000 0.474 288 S N 1.331 117.030 115.700 -0.001 0.000 2.624 288 S HA 0.520 4.990 4.470 0.000 0.000 0.263 288 S C 0.165 174.760 174.600 -0.008 0.000 1.287 288 S CA -0.664 57.533 58.200 -0.004 0.000 0.990 288 S CB 1.038 64.237 63.200 -0.002 0.000 0.950 288 S HN 0.486 nan 8.310 nan 0.000 0.561 289 R N 1.748 122.242 120.500 -0.011 0.000 2.513 289 R HA 0.401 4.741 4.340 0.000 0.000 0.283 289 R C -2.935 173.357 176.300 -0.014 0.000 1.535 289 R CA -1.742 54.349 56.100 -0.015 0.000 1.315 289 R CB 0.364 30.651 30.300 -0.021 0.000 1.163 289 R HN 0.578 nan 8.270 nan 0.000 0.573 290 P HA -0.034 nan 4.420 nan 0.000 0.264 290 P C -0.239 177.053 177.300 -0.014 0.000 1.179 290 P CA 0.131 63.224 63.100 -0.011 0.000 0.763 290 P CB 0.600 32.294 31.700 -0.010 0.000 0.806 291 A N 2.658 125.470 122.820 -0.013 0.000 2.540 291 A HA 0.407 4.727 4.320 0.000 0.000 0.239 291 A C 1.509 179.083 177.584 -0.015 0.000 1.061 291 A CA 0.813 52.842 52.037 -0.014 0.000 0.758 291 A CB -1.029 17.964 19.000 -0.012 0.000 0.991 291 A HN 0.923 nan 8.150 nan 0.000 0.502 292 G N 1.017 109.807 108.800 -0.017 0.000 2.201 292 G HA2 -0.166 3.794 3.960 0.000 0.000 0.212 292 G HA3 -0.166 3.794 3.960 0.000 0.000 0.212 292 G C 0.169 175.056 174.900 -0.021 0.000 0.994 292 G CA -0.039 45.051 45.100 -0.018 0.000 0.644 292 G HN 0.817 nan 8.290 nan 0.000 0.508 293 L N 0.770 121.980 121.223 -0.022 0.000 2.525 293 L HA 0.197 4.537 4.340 0.000 0.000 0.278 293 L C 1.605 178.460 176.870 -0.025 0.000 1.218 293 L CA 0.199 55.024 54.840 -0.025 0.000 0.878 293 L CB 0.692 42.736 42.059 -0.024 0.000 1.127 293 L HN 0.122 nan 8.230 nan 0.000 0.492 294 Q N 2.040 121.825 119.800 -0.026 0.000 2.353 294 Q HA 0.166 4.506 4.340 0.000 0.000 0.240 294 Q C 0.828 176.815 176.000 -0.021 0.000 0.868 294 Q CA 0.197 55.986 55.803 -0.023 0.000 0.944 294 Q CB 0.693 29.417 28.738 -0.023 0.000 1.104 294 Q HN 0.819 nan 8.270 nan 0.000 0.531 295 G N 0.520 109.308 108.800 -0.020 0.000 2.484 295 G HA2 0.199 4.160 3.960 0.000 0.000 0.235 295 G HA3 0.199 4.160 3.960 0.000 0.000 0.235 295 G C 0.941 175.830 174.900 -0.019 0.000 1.282 295 G CA 0.453 45.546 45.100 -0.011 0.000 0.857 295 G HN 0.231 nan 8.290 nan 0.000 0.571 296 A N 1.670 124.481 122.820 -0.014 0.000 2.019 296 A HA 0.022 4.342 4.320 0.000 0.000 0.219 296 A C 2.000 179.555 177.584 -0.047 0.000 1.164 296 A CA 0.806 52.828 52.037 -0.025 0.000 0.644 296 A CB -0.157 18.834 19.000 -0.015 0.000 0.805 296 A HN 0.579 nan 8.150 nan 0.000 0.449 297 L N 0.056 121.251 121.223 -0.048 0.000 2.685 297 L HA 0.080 4.420 4.340 0.000 0.000 0.233 297 L C 2.159 178.957 176.870 -0.120 0.000 1.173 297 L CA 0.132 54.906 54.840 -0.110 0.000 0.961 297 L CB -0.304 41.712 42.059 -0.073 0.000 1.217 297 L HN 0.535 nan 8.230 nan 0.000 0.478 298 R N -0.975 119.480 120.500 -0.075 0.000 2.193 298 R HA -0.069 4.271 4.340 0.000 0.000 0.229 298 R C 1.283 177.534 176.300 -0.082 0.000 1.110 298 R CA 1.319 57.382 56.100 -0.063 0.000 0.988 298 R CB -0.405 29.869 30.300 -0.043 0.000 0.871 298 R HN 0.103 nan 8.270 nan 0.000 0.458 299 S N 0.587 116.223 115.700 -0.106 0.000 2.597 299 S HA 0.109 4.579 4.470 0.000 0.000 0.224 299 S C -0.371 174.137 174.600 -0.154 0.000 0.955 299 S CA -0.361 57.775 58.200 -0.105 0.000 0.933 299 S CB 0.167 63.315 63.200 -0.086 0.000 0.788 299 S HN 0.266 nan 8.310 nan 0.000 0.488 300 E N 2.493 122.549 120.200 -0.240 0.000 2.413 300 E HA 0.057 4.407 4.350 0.000 0.000 0.263 300 E C 0.128 176.618 176.600 -0.183 0.000 1.015 300 E CA 0.399 56.591 56.400 -0.348 0.000 0.916 300 E CB 0.426 29.683 29.700 -0.739 0.000 0.947 300 E HN 0.072 nan 8.360 nan 0.000 0.440 301 T N 1.437 115.911 114.554 -0.134 0.000 2.930 301 T HA 0.479 4.829 4.350 0.000 0.000 0.306 301 T C 0.382 175.078 174.700 -0.007 0.000 1.045 301 T CA 0.560 62.628 62.100 -0.053 0.000 1.134 301 T CB 0.733 69.582 68.868 -0.033 0.000 0.961 301 T HN 0.651 nan 8.240 nan 0.000 0.545 302 G N 1.172 109.973 108.800 0.002 0.000 2.362 302 G HA2 0.423 4.383 3.960 0.000 0.000 0.288 302 G HA3 0.423 4.383 3.960 0.000 0.000 0.288 302 G C -0.490 174.419 174.900 0.016 0.000 1.305 302 G CA -0.512 44.602 45.100 0.024 0.000 0.910 302 G HN 0.868 nan 8.290 nan 0.000 0.518 303 G N -0.926 107.887 108.800 0.022 0.000 2.356 303 G HA2 0.678 4.638 3.960 0.000 0.000 0.298 303 G HA3 0.678 4.638 3.960 0.000 0.000 0.298 303 G C -0.543 174.369 174.900 0.020 0.000 1.145 303 G CA -0.255 44.856 45.100 0.019 0.000 0.850 303 G HN 1.246 nan 8.290 nan 0.000 0.487 304 L N 2.821 124.052 121.223 0.013 0.000 2.289 304 L HA 0.699 5.040 4.340 0.000 0.000 0.285 304 L C 0.523 177.397 176.870 0.007 0.000 1.049 304 L CA -0.181 54.665 54.840 0.010 0.000 0.804 304 L CB 1.517 43.579 42.059 0.005 0.000 1.195 304 L HN 0.619 nan 8.230 nan 0.000 0.428 305 S N 2.949 118.648 115.700 -0.002 0.000 2.709 305 S HA 1.037 5.507 4.470 0.000 0.000 0.302 305 S C 0.032 174.633 174.600 0.002 0.000 1.127 305 S CA -0.162 58.033 58.200 -0.007 0.000 0.905 305 S CB 1.400 64.571 63.200 -0.048 0.000 1.151 305 S HN 1.738 nan 8.310 nan 0.000 0.510 306 G N 1.291 110.098 108.800 0.011 0.000 2.512 306 G HA2 -0.192 3.768 3.960 0.000 0.000 0.210 306 G HA3 -0.192 3.768 3.960 0.000 0.000 0.210 306 G C 0.315 175.221 174.900 0.011 0.000 1.295 306 G CA 0.126 45.241 45.100 0.026 0.000 0.934 306 G HN 0.900 nan 8.290 nan 0.000 0.554 307 K N 0.816 121.209 120.400 -0.011 0.000 2.152 307 K HA -0.046 4.274 4.320 0.000 0.000 0.206 307 K C -0.307 176.286 176.600 -0.011 0.000 1.048 307 K CA 1.982 58.264 56.287 -0.009 0.000 0.933 307 K CB -0.681 31.801 32.500 -0.029 0.000 0.721 307 K HN 0.289 nan 8.250 nan 0.000 0.447 308 P HA -0.104 nan 4.420 nan 0.000 0.226 308 P C 0.918 178.216 177.300 -0.004 0.000 1.153 308 P CA 0.641 63.733 63.100 -0.013 0.000 0.777 308 P CB 0.139 31.829 31.700 -0.017 0.000 0.794 309 L N -0.675 120.549 121.223 0.003 0.000 2.341 309 L HA 0.141 4.481 4.340 0.000 0.000 0.214 309 L C 2.360 179.237 176.870 0.012 0.000 1.115 309 L CA 1.167 56.013 54.840 0.009 0.000 0.820 309 L CB -0.731 41.337 42.059 0.015 0.000 0.944 309 L HN -0.256 nan 8.230 nan 0.000 0.452 310 R N -0.237 120.270 120.500 0.012 0.000 2.097 310 R HA -0.212 4.128 4.340 0.000 0.000 0.236 310 R C 1.509 177.815 176.300 0.011 0.000 1.135 310 R CA 2.388 58.497 56.100 0.015 0.000 0.934 310 R CB -0.265 30.044 30.300 0.014 0.000 0.846 310 R HN 0.352 nan 8.270 nan 0.000 0.431 311 D N 0.086 120.489 120.400 0.006 0.000 2.234 311 D HA -0.086 4.554 4.640 0.000 0.000 0.205 311 D C 1.692 177.996 176.300 0.006 0.000 0.962 311 D CA 0.363 54.365 54.000 0.003 0.000 0.855 311 D CB -0.075 40.724 40.800 -0.002 0.000 0.951 311 D HN 0.150 nan 8.370 nan 0.000 0.500 312 L N 0.595 121.823 121.223 0.007 0.000 2.012 312 L HA -0.154 4.186 4.340 0.000 0.000 0.210 312 L C 2.051 178.931 176.870 0.016 0.000 1.073 312 L CA 1.620 56.466 54.840 0.011 0.000 0.748 312 L CB -0.616 41.450 42.059 0.010 0.000 0.891 312 L HN -0.135 nan 8.230 nan 0.000 0.431 313 S N -1.150 114.561 115.700 0.018 0.000 2.356 313 S HA -0.192 4.278 4.470 0.000 0.000 0.223 313 S C 1.801 176.414 174.600 0.022 0.000 1.032 313 S CA 1.729 59.944 58.200 0.024 0.000 1.005 313 S CB -0.606 62.610 63.200 0.027 0.000 0.867 313 S HN 0.602 nan 8.310 nan 0.000 0.449 314 T N 2.442 117.005 114.554 0.015 0.000 2.684 314 T HA -0.132 4.218 4.350 0.000 0.000 0.267 314 T C 1.921 176.630 174.700 0.015 0.000 1.036 314 T CA 1.159 63.265 62.100 0.010 0.000 1.148 314 T CB -0.318 68.550 68.868 0.000 0.000 0.863 314 T HN 0.333 nan 8.240 nan 0.000 0.436 315 Q N 0.464 120.272 119.800 0.014 0.000 2.167 315 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 315 Q C 2.551 178.572 176.000 0.035 0.000 0.970 315 Q CA 1.245 57.060 55.803 0.019 0.000 0.855 315 Q CB -0.665 28.081 28.738 0.012 0.000 0.911 315 Q HN 0.527 nan 8.270 nan 0.000 0.438 316 T N 1.452 116.027 114.554 0.034 0.000 2.857 316 T HA -0.027 4.324 4.350 0.000 0.000 0.266 316 T C 2.042 176.775 174.700 0.055 0.000 1.048 316 T CA 0.633 62.757 62.100 0.041 0.000 1.139 316 T CB -0.111 68.777 68.868 0.034 0.000 0.874 316 T HN 0.179 nan 8.240 nan 0.000 0.455 317 I N 0.779 121.380 120.570 0.052 0.000 2.163 317 I HA -0.194 3.976 4.170 0.000 0.000 0.243 317 I C 2.850 179.037 176.117 0.116 0.000 1.085 317 I CA 1.317 62.656 61.300 0.065 0.000 1.347 317 I CB -0.340 37.681 38.000 0.034 0.000 1.044 317 I HN 0.115 nan 8.210 nan 0.000 0.408 318 R N 0.873 121.443 120.500 0.117 0.000 2.083 318 R HA -0.260 4.080 4.340 0.000 0.000 0.237 318 R C 2.283 178.740 176.300 0.262 0.000 1.137 318 R CA 2.157 58.386 56.100 0.214 0.000 0.951 318 R CB -0.205 30.145 30.300 0.083 0.000 0.851 318 R HN 0.381 nan 8.270 nan 0.000 0.434 319 E N -0.382 119.907 120.200 0.149 0.000 2.077 319 E HA -0.194 4.156 4.350 0.000 0.000 0.193 319 E C 1.886 178.553 176.600 0.112 0.000 0.989 319 E CA 1.347 57.821 56.400 0.123 0.000 0.800 319 E CB 0.097 29.840 29.700 0.072 0.000 0.746 319 E HN 0.228 nan 8.360 nan 0.000 0.452 320 M N -0.295 119.364 119.600 0.099 0.000 2.229 320 M HA -0.121 4.359 4.480 0.000 0.000 0.264 320 M C 2.089 178.428 176.300 0.066 0.000 1.063 320 M CA 1.217 56.556 55.300 0.065 0.000 1.114 320 M CB -1.065 31.566 32.600 0.052 0.000 1.387 320 M HN 0.253 nan 8.290 nan 0.000 0.420 321 Y N 1.261 121.537 120.300 -0.040 0.000 2.181 321 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 321 Y C 2.410 178.211 175.900 -0.165 0.000 1.146 321 Y CA 2.044 60.061 58.100 -0.139 0.000 1.164 321 Y CB -0.253 38.069 38.460 -0.231 0.000 0.982 321 Y HN 0.202 nan 8.280 nan 0.000 0.515 322 A N -0.002 122.858 122.820 0.067 0.000 1.898 322 A HA -0.131 4.189 4.320 0.000 0.000 0.216 322 A C 2.219 179.780 177.584 -0.038 0.000 1.181 322 A CA 1.687 53.743 52.037 0.031 0.000 0.620 322 A CB -1.083 18.041 19.000 0.207 0.000 0.819 322 A HN 0.533 nan 8.150 nan 0.000 0.442 323 L N -0.001 121.213 121.223 -0.015 0.000 2.201 323 L HA -0.095 4.245 4.340 0.000 0.000 0.212 323 L C 2.253 179.082 176.870 -0.068 0.000 1.105 323 L CA 1.562 56.386 54.840 -0.027 0.000 0.775 323 L CB -0.377 41.679 42.059 -0.005 0.000 0.913 323 L HN 0.624 nan 8.230 nan 0.000 0.440 324 T N -5.109 109.375 114.554 -0.118 0.000 3.145 324 T HA 0.147 4.497 4.350 0.000 0.000 0.255 324 T C 0.669 175.233 174.700 -0.226 0.000 1.039 324 T CA -0.333 61.677 62.100 -0.149 0.000 0.928 324 T CB 0.392 69.177 68.868 -0.139 0.000 1.029 324 T HN 0.139 nan 8.240 nan 0.000 0.554 325 Q N 0.385 120.029 119.800 -0.259 0.000 2.480 325 Q HA -0.150 4.190 4.340 0.000 0.000 0.265 325 Q C 1.262 176.982 176.000 -0.467 0.000 1.072 325 Q CA 1.131 56.762 55.803 -0.286 0.000 1.018 325 Q CB -2.253 26.385 28.738 -0.166 0.000 1.433 325 Q HN 1.122 nan 8.270 nan 0.000 0.513 326 G N -0.943 107.324 108.800 -0.888 0.000 2.168 326 G HA2 -0.414 3.546 3.960 0.000 0.000 0.257 326 G HA3 -0.414 3.546 3.960 0.000 0.000 0.257 326 G C 0.660 175.277 174.900 -0.471 0.000 0.997 326 G CA 0.652 45.020 45.100 -1.221 0.000 0.708 326 G HN 0.463 nan 8.290 nan 0.000 0.520 327 R N -1.095 119.215 120.500 -0.317 0.000 2.334 327 R HA 0.326 4.666 4.340 0.000 0.000 0.216 327 R C 0.198 176.423 176.300 -0.125 0.000 0.905 327 R CA 0.362 56.360 56.100 -0.170 0.000 1.064 327 R CB 0.921 31.142 30.300 -0.132 0.000 1.046 327 R HN 0.311 nan 8.270 nan 0.000 0.508 328 V N 2.893 122.724 119.914 -0.138 0.000 2.407 328 V HA 0.272 4.392 4.120 0.000 0.000 0.291 328 V C -2.350 173.710 176.094 -0.058 0.000 1.018 328 V CA -2.319 59.930 62.300 -0.085 0.000 0.842 328 V CB 1.929 33.705 31.823 -0.079 0.000 0.996 328 V HN -0.054 nan 8.190 nan 0.000 0.426 329 P HA 0.276 nan 4.420 nan 0.000 0.266 329 P C -0.682 176.584 177.300 -0.058 0.000 1.195 329 P CA 0.284 63.350 63.100 -0.057 0.000 0.768 329 P CB 0.563 32.204 31.700 -0.098 0.000 0.838 330 I N 3.328 123.873 120.570 -0.042 0.000 2.465 330 I HA 0.365 4.536 4.170 0.000 0.000 0.291 330 I C -0.037 176.033 176.117 -0.077 0.000 1.014 330 I CA -0.697 60.582 61.300 -0.035 0.000 1.093 330 I CB 1.657 39.673 38.000 0.028 0.000 1.267 330 I HN 0.114 nan 8.210 nan 0.000 0.431 331 I N 5.010 125.535 120.570 -0.075 0.000 2.321 331 I HA 0.375 4.545 4.170 0.000 0.000 0.291 331 I C 0.633 176.760 176.117 0.016 0.000 0.998 331 I CA -0.295 60.977 61.300 -0.047 0.000 1.227 331 I CB 1.407 39.384 38.000 -0.038 0.000 1.368 331 I HN 0.620 nan 8.210 nan 0.000 0.466 332 G N 5.848 114.663 108.800 0.026 0.000 2.348 332 G HA2 0.636 4.596 3.960 0.000 0.000 0.312 332 G HA3 0.636 4.596 3.960 0.000 0.000 0.312 332 G C -0.784 174.148 174.900 0.054 0.000 1.126 332 G CA -0.264 44.855 45.100 0.031 0.000 0.865 332 G HN 0.408 nan 8.290 nan 0.000 0.474 333 V N 0.073 120.019 119.914 0.054 0.000 2.969 333 V HA 0.941 5.061 4.120 0.000 0.000 0.304 333 V C 0.172 176.299 176.094 0.055 0.000 1.192 333 V CA -0.253 62.085 62.300 0.064 0.000 0.962 333 V CB 1.443 33.311 31.823 0.076 0.000 1.045 333 V HN 1.837 nan 8.190 nan 0.000 0.428 334 G N 1.286 110.119 108.800 0.055 0.000 2.588 334 G HA2 0.544 4.504 3.960 0.000 0.000 0.239 334 G HA3 0.544 4.504 3.960 0.000 0.000 0.239 334 G C 0.493 175.418 174.900 0.042 0.000 1.275 334 G CA 0.070 45.198 45.100 0.046 0.000 1.181 334 G HN 2.301 nan 8.290 nan 0.000 0.595 335 G N -0.623 108.205 108.800 0.046 0.000 2.143 335 G HA2 -0.002 3.958 3.960 0.000 0.000 0.248 335 G HA3 -0.002 3.958 3.960 0.000 0.000 0.248 335 G C 0.540 175.476 174.900 0.059 0.000 0.991 335 G CA 0.524 45.653 45.100 0.047 0.000 0.689 335 G HN 1.791 nan 8.290 nan 0.000 0.522 336 V N 1.533 121.487 119.914 0.068 0.000 2.427 336 V HA 0.515 4.635 4.120 0.000 0.000 0.268 336 V C 1.240 177.393 176.094 0.098 0.000 1.046 336 V CA 1.024 63.364 62.300 0.067 0.000 0.970 336 V CB 1.350 33.210 31.823 0.062 0.000 1.001 336 V HN 0.999 nan 8.190 nan 0.000 0.476 337 S N 1.724 117.481 115.700 0.095 0.000 2.847 337 S HA 0.307 4.777 4.470 0.000 0.000 0.254 337 S C 0.252 174.877 174.600 0.042 0.000 1.039 337 S CA 0.193 58.478 58.200 0.141 0.000 1.113 337 S CB 0.437 63.803 63.200 0.277 0.000 1.092 337 S HN 0.895 nan 8.310 nan 0.000 0.620 338 S N -0.886 114.817 115.700 0.005 0.000 2.656 338 S HA 0.744 5.215 4.470 0.000 0.000 0.273 338 S C 1.023 175.602 174.600 -0.036 0.000 1.168 338 S CA -0.232 57.944 58.200 -0.040 0.000 0.817 338 S CB 0.659 63.827 63.200 -0.054 0.000 1.146 338 S HN 0.301 nan 8.310 nan 0.000 0.475 339 G N 0.105 108.874 108.800 -0.052 0.000 2.408 339 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 339 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 339 G C 1.147 176.032 174.900 -0.025 0.000 1.150 339 G CA 1.039 46.114 45.100 -0.043 0.000 0.776 339 G HN 0.837 nan 8.290 nan 0.000 0.542 340 Q N 0.321 120.107 119.800 -0.023 0.000 2.084 340 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 340 Q C 1.866 177.858 176.000 -0.012 0.000 0.978 340 Q CA 1.737 57.532 55.803 -0.013 0.000 0.844 340 Q CB -0.131 28.598 28.738 -0.015 0.000 0.898 340 Q HN 0.351 nan 8.270 nan 0.000 0.426 341 D N 0.388 120.782 120.400 -0.010 0.000 2.117 341 D HA -0.149 4.491 4.640 0.000 0.000 0.197 341 D C 1.746 178.044 176.300 -0.003 0.000 0.987 341 D CA 1.376 55.375 54.000 -0.001 0.000 0.829 341 D CB -0.306 40.502 40.800 0.012 0.000 0.961 341 D HN 0.430 nan 8.370 nan 0.000 0.460 342 A N 0.856 123.673 122.820 -0.005 0.000 1.877 342 A HA -0.132 4.188 4.320 0.000 0.000 0.216 342 A C 2.162 179.729 177.584 -0.027 0.000 1.186 342 A CA 0.988 53.021 52.037 -0.007 0.000 0.620 342 A CB -0.746 18.250 19.000 -0.006 0.000 0.822 342 A HN 0.230 nan 8.150 nan 0.000 0.443 343 L N 0.158 121.361 121.223 -0.033 0.000 2.141 343 L HA -0.119 4.221 4.340 0.000 0.000 0.209 343 L C 2.126 178.962 176.870 -0.057 0.000 1.094 343 L CA 2.144 56.952 54.840 -0.055 0.000 0.763 343 L CB -0.599 41.441 42.059 -0.031 0.000 0.908 343 L HN 0.516 nan 8.230 nan 0.000 0.437 344 E N -0.604 119.576 120.200 -0.034 0.000 2.077 344 E HA -0.242 4.108 4.350 0.000 0.000 0.193 344 E C 2.110 178.682 176.600 -0.046 0.000 0.989 344 E CA 1.311 57.691 56.400 -0.034 0.000 0.800 344 E CB -0.054 29.634 29.700 -0.020 0.000 0.746 344 E HN 0.511 nan 8.360 nan 0.000 0.452 345 K N 0.444 120.821 120.400 -0.039 0.000 2.057 345 K HA -0.083 4.237 4.320 0.000 0.000 0.206 345 K C 2.162 178.715 176.600 -0.078 0.000 1.050 345 K CA 0.820 57.082 56.287 -0.042 0.000 0.935 345 K CB -0.063 32.426 32.500 -0.018 0.000 0.715 345 K HN 0.087 nan 8.250 nan 0.000 0.439 346 I N 0.956 121.469 120.570 -0.094 0.000 2.163 346 I HA -0.313 3.857 4.170 0.000 0.000 0.243 346 I C 2.326 178.328 176.117 -0.191 0.000 1.085 346 I CA 1.421 62.635 61.300 -0.144 0.000 1.347 346 I CB -0.192 37.716 38.000 -0.153 0.000 1.044 346 I HN 0.116 nan 8.210 nan 0.000 0.408 347 R N 0.530 120.928 120.500 -0.170 0.000 2.152 347 R HA -0.085 4.255 4.340 0.000 0.000 0.232 347 R C 2.258 178.481 176.300 -0.129 0.000 1.117 347 R CA 1.227 57.233 56.100 -0.155 0.000 0.981 347 R CB -0.367 29.878 30.300 -0.091 0.000 0.870 347 R HN 0.373 nan 8.270 nan 0.000 0.451 348 A N -0.233 122.518 122.820 -0.115 0.000 2.119 348 A HA 0.108 4.428 4.320 0.000 0.000 0.217 348 A C 1.503 178.993 177.584 -0.157 0.000 1.153 348 A CA 1.343 53.342 52.037 -0.064 0.000 0.692 348 A CB 0.102 19.083 19.000 -0.032 0.000 0.799 348 A HN 0.476 nan 8.150 nan 0.000 0.458 349 G N -3.015 105.551 108.800 -0.389 0.000 2.559 349 G HA2 0.294 4.254 3.960 0.000 0.000 0.202 349 G HA3 0.294 4.254 3.960 0.000 0.000 0.202 349 G C 0.252 174.991 174.900 -0.269 0.000 0.992 349 G CA 0.011 44.635 45.100 -0.794 0.000 0.764 349 G HN 1.242 nan 8.290 nan 0.000 0.525 350 A N 0.610 123.335 122.820 -0.158 0.000 2.401 350 A HA 0.751 5.071 4.320 0.000 0.000 0.259 350 A C 1.344 178.863 177.584 -0.109 0.000 1.103 350 A CA 0.961 52.945 52.037 -0.088 0.000 0.789 350 A CB 0.842 19.807 19.000 -0.058 0.000 1.035 350 A HN 0.657 nan 8.150 nan 0.000 0.491 351 S N 0.892 116.526 115.700 -0.110 0.000 2.478 351 S HA 0.254 4.725 4.470 0.000 0.000 0.222 351 S C 0.360 174.847 174.600 -0.188 0.000 1.008 351 S CA 0.508 58.621 58.200 -0.145 0.000 0.928 351 S CB -0.335 62.763 63.200 -0.169 0.000 0.781 351 S HN 0.575 nan 8.310 nan 0.000 0.518 352 L N 0.724 121.839 121.223 -0.181 0.000 2.415 352 L HA 0.681 5.021 4.340 0.000 0.000 0.256 352 L C -0.928 175.965 176.870 0.038 0.000 1.010 352 L CA -1.052 53.711 54.840 -0.129 0.000 0.826 352 L CB 2.188 44.012 42.059 -0.392 0.000 1.405 352 L HN -0.050 nan 8.230 nan 0.000 0.410 353 V N -1.175 118.841 119.914 0.170 0.000 3.102 353 V HA 0.716 4.836 4.120 0.000 0.000 0.312 353 V C -1.067 175.145 176.094 0.197 0.000 1.135 353 V CA -0.557 61.832 62.300 0.148 0.000 1.022 353 V CB 2.030 33.903 31.823 0.083 0.000 1.056 353 V HN 0.875 nan 8.190 nan 0.000 0.436 354 Q N 1.357 121.225 119.800 0.113 0.000 2.484 354 Q HA 0.868 5.208 4.340 0.000 0.000 0.285 354 Q C -1.534 174.497 176.000 0.053 0.000 1.097 354 Q CA -0.882 54.934 55.803 0.022 0.000 0.802 354 Q CB 2.782 31.516 28.738 -0.007 0.000 1.444 354 Q HN 0.904 nan 8.270 nan 0.000 0.429 355 L N -2.481 118.767 121.223 0.043 0.000 2.469 355 L HA 0.564 4.904 4.340 0.000 0.000 0.256 355 L C -0.968 175.971 176.870 0.115 0.000 1.006 355 L CA -0.483 54.418 54.840 0.102 0.000 0.832 355 L CB 1.313 43.457 42.059 0.142 0.000 1.421 355 L HN 0.873 nan 8.230 nan 0.000 0.410 356 Y N -0.273 120.008 120.300 -0.031 0.000 3.147 356 Y HA 0.021 4.571 4.550 0.000 0.000 0.219 356 Y C 1.503 177.363 175.900 -0.068 0.000 1.021 356 Y CA 0.478 58.527 58.100 -0.086 0.000 1.440 356 Y CB 0.925 39.342 38.460 -0.073 0.000 1.472 356 Y HN 0.663 nan 8.280 nan 0.000 0.408 357 T N 1.854 116.375 114.554 -0.054 0.000 2.803 357 T HA -0.156 4.194 4.350 0.000 0.000 0.269 357 T C 1.804 176.501 174.700 -0.005 0.000 1.052 357 T CA 1.304 63.302 62.100 -0.171 0.000 1.136 357 T CB -0.480 68.335 68.868 -0.088 0.000 0.864 357 T HN 0.497 nan 8.240 nan 0.000 0.467 358 A N 1.206 124.085 122.820 0.097 0.000 1.978 358 A HA -0.041 4.279 4.320 0.000 0.000 0.220 358 A C 2.157 179.776 177.584 0.058 0.000 1.170 358 A CA 1.100 53.231 52.037 0.157 0.000 0.636 358 A CB -0.751 18.412 19.000 0.272 0.000 0.810 358 A HN 0.385 nan 8.150 nan 0.000 0.448 359 L N 0.429 121.677 121.223 0.042 0.000 2.131 359 L HA -0.131 4.209 4.340 0.000 0.000 0.210 359 L C 2.838 179.628 176.870 -0.134 0.000 1.092 359 L CA 2.543 57.372 54.840 -0.019 0.000 0.759 359 L CB -0.834 41.207 42.059 -0.029 0.000 0.903 359 L HN 0.645 nan 8.230 nan 0.000 0.435 360 T N -4.657 109.741 114.554 -0.260 0.000 2.995 360 T HA -0.099 4.251 4.350 0.000 0.000 0.269 360 T C 1.673 175.925 174.700 -0.746 0.000 1.091 360 T CA 0.945 62.761 62.100 -0.472 0.000 1.128 360 T CB -0.487 68.019 68.868 -0.604 0.000 0.891 360 T HN 0.244 nan 8.240 nan 0.000 0.492 361 F N -0.823 118.820 119.950 -0.511 0.000 2.343 361 F HA 0.379 4.906 4.527 0.000 0.000 0.286 361 F C 1.713 177.056 175.800 -0.761 0.000 1.057 361 F CA -0.175 57.278 58.000 -0.911 0.000 1.365 361 F CB 0.103 38.169 39.000 -1.556 0.000 1.114 361 F HN 0.156 nan 8.300 nan 0.000 0.545 362 W N 0.201 121.583 121.300 0.137 0.000 3.107 362 W HA 0.461 5.121 4.660 0.000 0.000 0.293 362 W C 1.243 177.788 176.519 0.043 0.000 1.239 362 W CA 0.310 57.708 57.345 0.089 0.000 1.653 362 W CB -0.138 29.357 29.460 0.057 0.000 1.068 362 W HN 0.149 nan 8.180 nan 0.000 0.615 363 G N 1.372 110.245 108.800 0.122 0.000 2.698 363 G HA2 -0.302 3.658 3.960 0.000 0.000 0.233 363 G HA3 -0.302 3.658 3.960 0.000 0.000 0.233 363 G C -1.671 173.141 174.900 -0.146 0.000 1.352 363 G CA -0.320 44.771 45.100 -0.015 0.000 0.879 363 G HN -0.062 nan 8.290 nan 0.000 0.567 364 P HA -0.023 nan 4.420 nan 0.000 0.216 364 P C -1.159 175.969 177.300 -0.286 0.000 1.150 364 P CA 2.481 65.391 63.100 -0.318 0.000 0.843 364 P CB -0.520 30.961 31.700 -0.365 0.000 0.787 365 P HA -0.093 nan 4.420 nan 0.000 0.225 365 P C 1.677 178.910 177.300 -0.112 0.000 1.148 365 P CA 0.731 63.733 63.100 -0.163 0.000 0.779 365 P CB -0.398 31.254 31.700 -0.081 0.000 0.780 366 V N -0.508 119.367 119.914 -0.066 0.000 2.594 366 V HA -0.184 3.936 4.120 0.000 0.000 0.253 366 V C 2.082 178.102 176.094 -0.124 0.000 1.069 366 V CA 1.579 63.860 62.300 -0.032 0.000 1.082 366 V CB -0.700 31.200 31.823 0.128 0.000 0.680 366 V HN -0.065 nan 8.190 nan 0.000 0.469 367 V N 0.643 120.421 119.914 -0.227 0.000 2.261 367 V HA -0.129 3.991 4.120 0.000 0.000 0.246 367 V C 2.706 178.603 176.094 -0.328 0.000 1.047 367 V CA 2.183 64.266 62.300 -0.361 0.000 1.015 367 V CB -1.504 29.915 31.823 -0.674 0.000 0.642 367 V HN 0.600 nan 8.190 nan 0.000 0.446 368 G N -0.671 107.958 108.800 -0.284 0.000 2.408 368 G HA2 -0.268 3.693 3.960 0.000 0.000 0.217 368 G HA3 -0.268 3.693 3.960 0.000 0.000 0.217 368 G C 1.644 176.316 174.900 -0.380 0.000 1.150 368 G CA 0.941 45.839 45.100 -0.335 0.000 0.776 368 G HN 0.471 nan 8.290 nan 0.000 0.542 369 K N 0.170 120.433 120.400 -0.227 0.000 2.032 369 K HA -0.074 4.246 4.320 0.000 0.000 0.209 369 K C 2.562 179.038 176.600 -0.207 0.000 1.048 369 K CA 1.431 57.607 56.287 -0.184 0.000 0.927 369 K CB -0.294 32.126 32.500 -0.133 0.000 0.712 369 K HN 0.188 nan 8.250 nan 0.000 0.441 370 V N 1.838 121.634 119.914 -0.196 0.000 2.343 370 V HA -0.262 3.858 4.120 0.000 0.000 0.247 370 V C 2.205 178.170 176.094 -0.216 0.000 1.051 370 V CA 1.908 64.114 62.300 -0.157 0.000 1.036 370 V CB -0.398 31.364 31.823 -0.103 0.000 0.654 370 V HN 0.368 nan 8.190 nan 0.000 0.451 371 K N -0.176 119.998 120.400 -0.377 0.000 2.026 371 K HA -0.196 4.124 4.320 0.000 0.000 0.208 371 K C 2.400 178.694 176.600 -0.509 0.000 1.048 371 K CA 1.611 57.596 56.287 -0.504 0.000 0.929 371 K CB -0.273 31.721 32.500 -0.843 0.000 0.713 371 K HN 0.335 nan 8.250 nan 0.000 0.439 372 R N 1.766 121.884 120.500 -0.637 0.000 2.075 372 R HA -0.147 4.193 4.340 0.000 0.000 0.232 372 R C 1.786 178.054 176.300 -0.054 0.000 1.126 372 R CA 1.620 57.609 56.100 -0.186 0.000 0.963 372 R CB 0.023 30.280 30.300 -0.072 0.000 0.858 372 R HN 0.222 nan 8.270 nan 0.000 0.435 373 E N 0.469 120.611 120.200 -0.097 0.000 2.110 373 E HA -0.208 4.142 4.350 0.000 0.000 0.193 373 E C 1.965 178.550 176.600 -0.024 0.000 0.988 373 E CA 1.137 57.508 56.400 -0.048 0.000 0.804 373 E CB -0.133 29.529 29.700 -0.064 0.000 0.745 373 E HN 0.208 nan 8.360 nan 0.000 0.458 374 L N 1.685 122.883 121.223 -0.042 0.000 2.046 374 L HA -0.204 4.136 4.340 0.000 0.000 0.208 374 L C 2.237 179.126 176.870 0.032 0.000 1.077 374 L CA 1.928 56.762 54.840 -0.011 0.000 0.747 374 L CB -0.378 41.666 42.059 -0.025 0.000 0.896 374 L HN 0.082 nan 8.230 nan 0.000 0.432 375 E N -0.610 119.623 120.200 0.055 0.000 2.077 375 E HA -0.244 4.106 4.350 0.000 0.000 0.193 375 E C 2.071 178.724 176.600 0.089 0.000 0.989 375 E CA 1.197 57.659 56.400 0.103 0.000 0.800 375 E CB -0.180 29.628 29.700 0.179 0.000 0.746 375 E HN 0.616 nan 8.360 nan 0.000 0.452 376 A N 1.062 123.924 122.820 0.071 0.000 1.902 376 A HA -0.154 4.166 4.320 0.000 0.000 0.217 376 A C 2.220 179.839 177.584 0.058 0.000 1.181 376 A CA 1.227 53.299 52.037 0.058 0.000 0.623 376 A CB -0.670 18.354 19.000 0.041 0.000 0.818 376 A HN 0.316 nan 8.150 nan 0.000 0.443 377 L N -0.735 120.522 121.223 0.056 0.000 2.093 377 L HA -0.155 4.186 4.340 0.000 0.000 0.208 377 L C 2.533 179.482 176.870 0.131 0.000 1.085 377 L CA 0.831 55.715 54.840 0.073 0.000 0.755 377 L CB -0.509 41.584 42.059 0.058 0.000 0.904 377 L HN 0.368 nan 8.230 nan 0.000 0.435 378 L N -0.307 121.005 121.223 0.149 0.000 2.042 378 L HA -0.253 4.087 4.340 0.000 0.000 0.210 378 L C 2.640 179.634 176.870 0.206 0.000 1.076 378 L CA 1.519 56.513 54.840 0.257 0.000 0.749 378 L CB -0.469 41.699 42.059 0.182 0.000 0.893 378 L HN 0.199 nan 8.230 nan 0.000 0.432 379 K N -0.215 120.257 120.400 0.119 0.000 2.057 379 K HA -0.242 4.078 4.320 0.000 0.000 0.207 379 K C 2.066 178.688 176.600 0.036 0.000 1.049 379 K CA 1.584 57.914 56.287 0.071 0.000 0.931 379 K CB -0.156 32.377 32.500 0.056 0.000 0.714 379 K HN 0.296 nan 8.250 nan 0.000 0.440 380 E N 1.128 121.352 120.200 0.041 0.000 2.153 380 E HA -0.208 4.142 4.350 0.000 0.000 0.194 380 E C 1.327 177.917 176.600 -0.016 0.000 0.988 380 E CA 1.114 57.522 56.400 0.014 0.000 0.811 380 E CB 0.225 29.939 29.700 0.025 0.000 0.746 380 E HN 0.321 nan 8.360 nan 0.000 0.466 381 Q N -1.137 118.656 119.800 -0.013 0.000 2.280 381 Q HA 0.159 4.499 4.340 0.000 0.000 0.201 381 Q C 0.582 176.330 176.000 -0.419 0.000 0.890 381 Q CA 0.336 56.057 55.803 -0.136 0.000 0.947 381 Q CB 1.196 29.953 28.738 0.031 0.000 1.081 381 Q HN 0.426 nan 8.270 nan 0.000 0.502 382 G N 0.946 109.588 108.800 -0.263 0.000 2.137 382 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 382 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 382 G C -0.238 174.467 174.900 -0.324 0.000 1.002 382 G CA -0.310 44.628 45.100 -0.270 0.000 0.702 382 G HN 0.301 nan 8.290 nan 0.000 0.515 383 F N 0.237 120.193 119.950 0.010 0.000 2.396 383 F HA 0.511 5.038 4.527 0.000 0.000 0.343 383 F C 1.795 177.605 175.800 0.016 0.000 1.104 383 F CA 0.169 58.177 58.000 0.012 0.000 1.161 383 F CB 1.519 40.526 39.000 0.012 0.000 1.146 383 F HN -0.006 nan 8.300 nan 0.000 0.522 384 G N 1.629 110.550 108.800 0.202 0.000 2.448 384 G HA2 0.355 4.315 3.960 0.000 0.000 0.218 384 G HA3 0.355 4.315 3.960 0.000 0.000 0.218 384 G C 0.509 175.480 174.900 0.119 0.000 1.135 384 G CA 0.710 45.883 45.100 0.122 0.000 0.784 384 G HN 0.976 nan 8.290 nan 0.000 0.543 385 G N -1.937 106.945 108.800 0.136 0.000 2.489 385 G HA2 0.329 4.289 3.960 0.000 0.000 0.305 385 G HA3 0.329 4.289 3.960 0.000 0.000 0.305 385 G C 0.460 175.385 174.900 0.042 0.000 1.311 385 G CA 0.225 45.379 45.100 0.090 0.000 0.813 385 G HN 0.072 nan 8.290 nan 0.000 0.480 386 V N 0.428 120.347 119.914 0.008 0.000 2.324 386 V HA -0.182 3.938 4.120 0.000 0.000 0.250 386 V C 3.152 179.194 176.094 -0.087 0.000 1.060 386 V CA 3.008 65.272 62.300 -0.060 0.000 1.042 386 V CB -0.946 30.862 31.823 -0.025 0.000 0.650 386 V HN 0.850 nan 8.190 nan 0.000 0.450 387 T N -0.512 114.024 114.554 -0.030 0.000 2.759 387 T HA -0.219 4.132 4.350 0.000 0.000 0.269 387 T C 1.604 176.287 174.700 -0.029 0.000 1.042 387 T CA 1.691 63.776 62.100 -0.026 0.000 1.140 387 T CB -0.411 68.463 68.868 0.009 0.000 0.864 387 T HN 0.527 nan 8.240 nan 0.000 0.455 388 D N 1.232 121.635 120.400 0.005 0.000 2.219 388 D HA 0.017 4.657 4.640 0.000 0.000 0.205 388 D C 2.133 178.409 176.300 -0.040 0.000 0.970 388 D CA 0.983 55.029 54.000 0.077 0.000 0.851 388 D CB -0.157 40.786 40.800 0.237 0.000 0.943 388 D HN 0.466 nan 8.370 nan 0.000 0.488 389 A N 0.445 123.019 122.820 -0.409 0.000 2.132 389 A HA 0.096 4.416 4.320 0.000 0.000 0.213 389 A C 1.241 178.579 177.584 -0.411 0.000 1.154 389 A CA -0.242 51.251 52.037 -0.906 0.000 0.753 389 A CB -0.181 18.031 19.000 -1.313 0.000 0.826 389 A HN 0.111 nan 8.150 nan 0.000 0.469 390 I N 0.820 121.248 120.570 -0.237 0.000 2.752 390 I HA 0.188 4.358 4.170 0.000 0.000 0.286 390 I C 1.528 177.537 176.117 -0.180 0.000 1.180 390 I CA 1.248 62.437 61.300 -0.186 0.000 1.404 390 I CB -0.096 37.843 38.000 -0.103 0.000 1.389 390 I HN 0.443 nan 8.210 nan 0.000 0.549 391 G N 4.546 113.148 108.800 -0.330 0.000 2.155 391 G HA2 -0.335 3.626 3.960 0.000 0.000 0.257 391 G HA3 -0.335 3.626 3.960 0.000 0.000 0.257 391 G C 1.064 175.939 174.900 -0.043 0.000 0.983 391 G CA 0.397 45.230 45.100 -0.444 0.000 0.676 391 G HN 0.867 nan 8.290 nan 0.000 0.528 392 A N 0.029 122.829 122.820 -0.033 0.000 2.019 392 A HA 0.073 4.394 4.320 0.000 0.000 0.219 392 A C 1.979 179.621 177.584 0.096 0.000 1.164 392 A CA 2.140 54.228 52.037 0.085 0.000 0.644 392 A CB -0.264 18.836 19.000 0.167 0.000 0.805 392 A HN 0.398 nan 8.150 nan 0.000 0.449 393 D N -0.706 119.715 120.400 0.035 0.000 2.263 393 D HA -0.106 4.534 4.640 0.000 0.000 0.208 393 D C 1.370 177.631 176.300 -0.065 0.000 0.971 393 D CA 0.921 54.899 54.000 -0.037 0.000 0.867 393 D CB -0.418 40.294 40.800 -0.147 0.000 0.929 393 D HN 0.648 nan 8.370 nan 0.000 0.492 394 H N -0.208 118.872 119.070 0.016 0.000 2.548 394 H HA 0.188 4.744 4.556 0.000 0.000 0.268 394 H C 1.336 176.709 175.328 0.074 0.000 0.975 394 H CA 0.391 56.481 56.048 0.069 0.000 1.195 394 H CB 0.642 30.502 29.762 0.164 0.000 1.397 394 H HN 0.118 nan 8.280 nan 0.000 0.572 395 R N 1.160 121.762 120.500 0.169 0.000 2.362 395 R HA 0.096 4.436 4.340 0.000 0.000 0.227 395 R C 0.866 177.212 176.300 0.078 0.000 0.905 395 R CA -0.112 56.061 56.100 0.122 0.000 1.067 395 R CB 0.702 31.075 30.300 0.122 0.000 1.078 395 R HN 0.300 nan 8.270 nan 0.000 0.516 396 R N 0.000 120.536 120.500 0.060 0.000 2.786 396 R HA 0.000 4.340 4.340 0.000 0.000 0.208 396 R CA 0.000 56.122 56.100 0.036 0.000 0.921 396 R CB 0.000 30.318 30.300 0.029 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535