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 3nn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKRKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N 1.544 121.936 120.400 -0.013 0.000 2.346 2 D HA 0.107 4.745 4.640 -0.003 0.000 0.260 2 D C 1.201 177.486 176.300 -0.025 0.000 1.252 2 D CA 0.019 54.009 54.000 -0.017 0.000 0.895 2 D CB 0.774 41.566 40.800 -0.013 0.000 1.097 2 D HN 0.638 nan 8.370 nan 0.000 0.489 3 R N 3.640 124.121 120.500 -0.031 0.000 2.075 3 R HA -0.096 4.242 4.340 -0.003 0.000 0.226 3 R C 1.755 178.019 176.300 -0.061 0.000 1.114 3 R CA 0.676 56.748 56.100 -0.046 0.000 0.972 3 R CB 0.022 30.299 30.300 -0.039 0.000 0.869 3 R HN 0.443 nan 8.270 nan 0.000 0.437 4 E N 0.854 121.029 120.200 -0.043 0.000 2.077 4 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 4 E C 2.067 178.638 176.600 -0.049 0.000 0.989 4 E CA 2.049 58.424 56.400 -0.042 0.000 0.800 4 E CB 0.039 29.726 29.700 -0.023 0.000 0.746 4 E HN 0.427 nan 8.360 nan 0.000 0.452 5 K N 1.139 121.516 120.400 -0.039 0.000 2.026 5 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 5 K C 2.426 178.998 176.600 -0.047 0.000 1.048 5 K CA 1.453 57.720 56.287 -0.033 0.000 0.929 5 K CB -1.187 31.301 32.500 -0.019 0.000 0.713 5 K HN 0.180 nan 8.250 nan 0.000 0.439 6 L N 0.038 121.226 121.223 -0.058 0.000 2.079 6 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 6 L C 2.680 179.430 176.870 -0.201 0.000 1.081 6 L CA 1.021 55.817 54.840 -0.074 0.000 0.752 6 L CB -0.266 41.764 42.059 -0.048 0.000 0.896 6 L HN 0.286 nan 8.230 nan 0.000 0.433 7 L N -0.906 120.167 121.223 -0.250 0.000 2.478 7 L HA -0.084 4.254 4.340 -0.003 0.000 0.223 7 L C 2.149 178.924 176.870 -0.157 0.000 1.140 7 L CA 1.323 55.971 54.840 -0.320 0.000 0.842 7 L CB -0.388 41.539 42.059 -0.221 0.000 0.953 7 L HN 0.477 nan 8.230 nan 0.000 0.452 8 T N -6.098 108.399 114.554 -0.095 0.000 2.980 8 T HA 0.149 4.497 4.350 -0.003 0.000 0.252 8 T C 0.704 175.380 174.700 -0.039 0.000 0.962 8 T CA -0.430 61.638 62.100 -0.052 0.000 0.932 8 T CB 0.233 69.082 68.868 -0.031 0.000 1.188 8 T HN 0.065 nan 8.240 nan 0.000 0.500 9 E N 2.926 123.105 120.200 -0.035 0.000 2.390 9 E HA 0.403 4.751 4.350 -0.003 0.000 0.261 9 E C 0.050 176.635 176.600 -0.026 0.000 1.076 9 E CA -0.318 56.068 56.400 -0.024 0.000 0.905 9 E CB 0.881 30.572 29.700 -0.015 0.000 0.984 9 E HN 0.572 nan 8.360 nan 0.000 0.427 10 S N 0.543 116.225 115.700 -0.031 0.000 2.603 10 S HA 0.420 4.888 4.470 -0.003 0.000 0.268 10 S C 1.083 175.653 174.600 -0.050 0.000 1.317 10 S CA -0.222 57.950 58.200 -0.046 0.000 1.012 10 S CB 1.238 64.406 63.200 -0.055 0.000 0.926 10 S HN 0.877 nan 8.310 nan 0.000 0.539 11 G N -0.295 108.452 108.800 -0.087 0.000 2.148 11 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.254 11 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.254 11 G C -0.053 174.770 174.900 -0.129 0.000 0.981 11 G CA 0.074 45.105 45.100 -0.116 0.000 0.670 11 G HN 1.092 nan 8.290 nan 0.000 0.528 12 V N 0.707 120.573 119.914 -0.079 0.000 2.481 12 V HA 0.554 4.672 4.120 -0.003 0.000 0.286 12 V C 0.247 176.335 176.094 -0.009 0.000 1.042 12 V CA -1.001 61.316 62.300 0.029 0.000 0.928 12 V CB 1.119 33.009 31.823 0.111 0.000 0.986 12 V HN 0.222 nan 8.190 nan 0.000 0.462 13 Y N 2.257 122.645 120.300 0.147 0.000 2.316 13 Y HA 0.572 5.120 4.550 -0.003 0.000 0.331 13 Y C 0.934 176.886 175.900 0.086 0.000 1.083 13 Y CA 0.047 58.227 58.100 0.134 0.000 1.206 13 Y CB 1.285 39.779 38.460 0.056 0.000 1.195 13 Y HN 0.706 nan 8.280 nan 0.000 0.497 14 G N 1.781 110.685 108.800 0.173 0.000 2.416 14 G HA2 0.553 4.511 3.960 -0.003 0.000 0.324 14 G HA3 0.553 4.511 3.960 -0.003 0.000 0.324 14 G C -0.977 173.747 174.900 -0.293 0.000 1.194 14 G CA -0.561 44.336 45.100 -0.338 0.000 0.922 14 G HN 0.485 nan 8.290 nan 0.000 0.467 15 T N 1.422 115.704 114.554 -0.453 0.000 2.861 15 T HA 0.513 4.861 4.350 -0.003 0.000 0.287 15 T C -1.242 173.119 174.700 -0.565 0.000 1.003 15 T CA -0.142 61.821 62.100 -0.229 0.000 0.977 15 T CB 1.057 69.952 68.868 0.045 0.000 0.996 15 T HN 0.273 nan 8.240 nan 0.000 0.448 16 F N 2.092 121.886 119.950 -0.260 0.000 2.403 16 F HA 0.657 5.182 4.527 -0.003 0.000 0.355 16 F C 0.330 176.006 175.800 -0.206 0.000 1.119 16 F CA -0.914 56.951 58.000 -0.224 0.000 1.007 16 F CB 1.299 40.143 39.000 -0.260 0.000 1.194 16 F HN 0.630 nan 8.300 nan 0.000 0.443 17 A N 2.570 125.368 122.820 -0.037 0.000 2.291 17 A HA 0.761 5.079 4.320 -0.003 0.000 0.311 17 A C -0.395 176.987 177.584 -0.336 0.000 1.224 17 A CA -0.506 51.426 52.037 -0.174 0.000 0.821 17 A CB 0.701 19.736 19.000 0.059 0.000 1.172 17 A HN 0.578 nan 8.150 nan 0.000 0.494 18 T N 2.261 116.477 114.554 -0.564 0.000 2.855 18 T HA 0.720 5.068 4.350 -0.003 0.000 0.281 18 T C -1.086 173.176 174.700 -0.730 0.000 1.007 18 T CA 0.145 61.992 62.100 -0.421 0.000 1.009 18 T CB 0.363 69.103 68.868 -0.214 0.000 0.983 18 T HN 0.367 nan 8.240 nan 0.000 0.455 19 F N 1.349 121.253 119.950 -0.075 0.000 2.591 19 F HA 0.500 5.025 4.527 -0.003 0.000 0.309 19 F C 0.077 175.831 175.800 -0.076 0.000 1.098 19 F CA -0.977 56.972 58.000 -0.084 0.000 0.937 19 F CB 2.284 41.215 39.000 -0.114 0.000 1.250 19 F HN 0.345 nan 8.300 nan 0.000 0.447 20 Q N 2.616 122.483 119.800 0.112 0.000 2.337 20 Q HA 0.605 4.943 4.340 -0.003 0.000 0.266 20 Q C -1.135 174.858 176.000 -0.012 0.000 1.023 20 Q CA -1.277 54.564 55.803 0.063 0.000 0.829 20 Q CB 2.254 31.038 28.738 0.076 0.000 1.306 20 Q HN 0.735 nan 8.270 nan 0.000 0.449 21 M N 3.602 123.169 119.600 -0.056 0.000 2.188 21 M HA 0.168 4.646 4.480 -0.003 0.000 0.354 21 M C -0.967 175.313 176.300 -0.034 0.000 1.342 21 M CA 0.116 55.318 55.300 -0.163 0.000 1.117 21 M CB 0.488 32.915 32.600 -0.289 0.000 1.670 21 M HN 0.517 nan 8.290 nan 0.000 0.466 22 D N 3.241 123.626 120.400 -0.026 0.000 2.515 22 D HA -0.092 4.546 4.640 -0.003 0.000 0.232 22 D C 1.013 177.406 176.300 0.156 0.000 1.157 22 D CA 0.454 54.479 54.000 0.042 0.000 0.871 22 D CB 0.397 41.292 40.800 0.158 0.000 1.200 22 D HN 0.595 nan 8.370 nan 0.000 0.466 23 H N 0.973 120.197 119.070 0.255 0.000 2.423 23 H HA -0.100 4.454 4.556 -0.003 0.000 0.297 23 H C 1.384 176.914 175.328 0.337 0.000 1.075 23 H CA 1.311 57.578 56.048 0.365 0.000 1.342 23 H CB 0.008 29.941 29.762 0.284 0.000 1.395 23 H HN 0.520 nan 8.280 nan 0.000 0.530 24 D N 0.170 120.780 120.400 0.349 0.000 2.310 24 D HA -0.190 4.448 4.640 -0.003 0.000 0.212 24 D C 2.087 178.465 176.300 0.130 0.000 0.965 24 D CA 0.201 54.347 54.000 0.243 0.000 0.879 24 D CB -1.028 39.900 40.800 0.212 0.000 0.921 24 D HN 0.474 nan 8.370 nan 0.000 0.510 25 W N 1.058 122.259 121.300 -0.165 0.000 2.305 25 W HA -0.255 4.403 4.660 -0.003 0.000 0.308 25 W C 0.870 177.139 176.519 -0.416 0.000 1.226 25 W CA 1.271 58.298 57.345 -0.529 0.000 1.253 25 W CB -0.656 28.397 29.460 -0.679 0.000 1.146 25 W HN 0.102 nan 8.180 nan 0.000 0.507 26 W N 0.901 122.235 121.300 0.056 0.000 2.595 26 W HA -0.106 4.552 4.660 -0.003 0.000 0.257 26 W C 1.864 178.314 176.519 -0.114 0.000 1.267 26 W CA 0.688 58.003 57.345 -0.051 0.000 1.300 26 W CB -0.657 28.860 29.460 0.094 0.000 1.120 26 W HN -0.189 nan 8.180 nan 0.000 0.618 27 D N 0.450 120.897 120.400 0.078 0.000 2.363 27 D HA 0.017 4.655 4.640 -0.003 0.000 0.220 27 D C 0.728 176.975 176.300 -0.089 0.000 0.994 27 D CA 0.652 54.663 54.000 0.018 0.000 0.890 27 D CB -0.202 40.626 40.800 0.046 0.000 0.906 27 D HN 0.122 nan 8.370 nan 0.000 0.530 28 L N 1.804 122.881 121.223 -0.244 0.000 2.397 28 L HA 0.200 4.538 4.340 -0.003 0.000 0.271 28 L C -1.983 174.734 176.870 -0.254 0.000 1.148 28 L CA -1.771 52.882 54.840 -0.311 0.000 0.825 28 L CB 0.027 41.735 42.059 -0.584 0.000 1.117 28 L HN -0.306 nan 8.230 nan 0.000 0.456 29 P HA -0.049 nan 4.420 nan 0.000 0.265 29 P C 0.790 177.998 177.300 -0.153 0.000 1.187 29 P CA 0.168 63.194 63.100 -0.124 0.000 0.766 29 P CB 0.647 32.293 31.700 -0.089 0.000 0.820 30 G N 2.130 110.875 108.800 -0.091 0.000 2.469 30 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.220 30 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.220 30 G C 1.358 176.222 174.900 -0.060 0.000 1.136 30 G CA 0.690 45.751 45.100 -0.066 0.000 0.759 30 G HN 0.619 nan 8.290 nan 0.000 0.562 31 E N 0.244 120.413 120.200 -0.051 0.000 2.077 31 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 31 E C 2.578 179.150 176.600 -0.045 0.000 0.989 31 E CA 1.231 57.611 56.400 -0.033 0.000 0.800 31 E CB -0.255 29.430 29.700 -0.025 0.000 0.746 31 E HN 0.389 nan 8.360 nan 0.000 0.452 32 S N -0.063 115.584 115.700 -0.088 0.000 2.382 32 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 32 S C 1.944 176.469 174.600 -0.126 0.000 1.027 32 S CA 1.139 59.276 58.200 -0.104 0.000 0.991 32 S CB -0.154 62.957 63.200 -0.148 0.000 0.823 32 S HN 0.263 nan 8.310 nan 0.000 0.469 33 R N 0.109 120.479 120.500 -0.217 0.000 2.115 33 R HA 0.057 4.395 4.340 -0.003 0.000 0.226 33 R C 2.261 178.604 176.300 0.071 0.000 1.100 33 R CA 1.203 57.188 56.100 -0.190 0.000 0.980 33 R CB -0.510 29.522 30.300 -0.446 0.000 0.875 33 R HN 0.314 nan 8.270 nan 0.000 0.445 34 V N 1.648 121.586 119.914 0.040 0.000 2.295 34 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 34 V C 2.257 178.400 176.094 0.081 0.000 1.049 34 V CA 1.793 64.139 62.300 0.076 0.000 1.024 34 V CB -0.372 31.480 31.823 0.050 0.000 0.648 34 V HN 0.259 nan 8.190 nan 0.000 0.447 35 I N 0.014 120.616 120.570 0.054 0.000 2.163 35 I HA -0.240 3.928 4.170 -0.003 0.000 0.243 35 I C 2.554 178.721 176.117 0.085 0.000 1.085 35 I CA 1.740 63.073 61.300 0.056 0.000 1.347 35 I CB -0.469 37.551 38.000 0.033 0.000 1.044 35 I HN 0.257 nan 8.210 nan 0.000 0.408 36 S N 0.195 115.964 115.700 0.115 0.000 2.382 36 S HA -0.129 4.339 4.470 -0.003 0.000 0.228 36 S C 2.077 176.772 174.600 0.158 0.000 1.027 36 S CA 0.997 59.294 58.200 0.161 0.000 0.991 36 S CB -0.256 63.125 63.200 0.302 0.000 0.823 36 S HN 0.236 nan 8.310 nan 0.000 0.469 37 V N 1.680 121.702 119.914 0.179 0.000 2.515 37 V HA -0.151 3.967 4.120 -0.003 0.000 0.250 37 V C 2.530 178.702 176.094 0.129 0.000 1.058 37 V CA 1.545 63.941 62.300 0.160 0.000 1.064 37 V CB -0.943 30.993 31.823 0.188 0.000 0.675 37 V HN 0.538 nan 8.190 nan 0.000 0.461 38 A N -0.741 122.144 122.820 0.110 0.000 1.930 38 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 38 A C 2.250 179.890 177.584 0.095 0.000 1.175 38 A CA 1.830 53.922 52.037 0.092 0.000 0.627 38 A CB -0.462 18.582 19.000 0.073 0.000 0.815 38 A HN 0.613 nan 8.150 nan 0.000 0.443 39 E N -0.115 120.141 120.200 0.093 0.000 2.058 39 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 39 E C 1.901 178.574 176.600 0.122 0.000 0.997 39 E CA 1.614 58.069 56.400 0.092 0.000 0.801 39 E CB -0.131 29.612 29.700 0.072 0.000 0.746 39 E HN 0.334 nan 8.360 nan 0.000 0.450 40 V N 1.135 121.133 119.914 0.141 0.000 2.295 40 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 40 V C 2.456 178.670 176.094 0.199 0.000 1.049 40 V CA 2.090 64.518 62.300 0.215 0.000 1.024 40 V CB -0.516 31.465 31.823 0.263 0.000 0.648 40 V HN 0.197 nan 8.190 nan 0.000 0.447 41 K N 1.155 121.647 120.400 0.153 0.000 2.026 41 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 41 K C 2.057 178.725 176.600 0.113 0.000 1.048 41 K CA 1.883 58.244 56.287 0.123 0.000 0.929 41 K CB -1.154 31.406 32.500 0.100 0.000 0.713 41 K HN 0.388 nan 8.250 nan 0.000 0.439 42 G N 0.851 109.718 108.800 0.111 0.000 2.422 42 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 42 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 42 G C 1.456 176.441 174.900 0.142 0.000 1.146 42 G CA 0.982 46.143 45.100 0.103 0.000 0.769 42 G HN 0.336 nan 8.290 nan 0.000 0.547 43 L N 0.805 122.145 121.223 0.195 0.000 2.017 43 L HA -0.043 4.295 4.340 -0.003 0.000 0.208 43 L C 2.954 180.064 176.870 0.400 0.000 1.073 43 L CA 1.503 56.531 54.840 0.313 0.000 0.745 43 L CB -0.549 41.701 42.059 0.317 0.000 0.894 43 L HN 0.085 nan 8.230 nan 0.000 0.432 44 V N -0.067 120.015 119.914 0.279 0.000 2.287 44 V HA -0.350 3.768 4.120 -0.003 0.000 0.248 44 V C 2.591 178.741 176.094 0.094 0.000 1.053 44 V CA 2.141 64.517 62.300 0.128 0.000 1.027 44 V CB -0.780 31.035 31.823 -0.014 0.000 0.646 44 V HN 0.649 nan 8.190 nan 0.000 0.447 45 E N -0.237 120.015 120.200 0.086 0.000 2.118 45 E HA -0.290 4.058 4.350 -0.003 0.000 0.195 45 E C 2.263 178.890 176.600 0.045 0.000 0.992 45 E CA 1.571 58.000 56.400 0.048 0.000 0.804 45 E CB -0.127 29.597 29.700 0.040 0.000 0.741 45 E HN 0.686 nan 8.360 nan 0.000 0.458 46 Q N -0.953 118.892 119.800 0.076 0.000 2.170 46 Q HA -0.161 4.177 4.340 -0.003 0.000 0.203 46 Q C 1.323 177.262 176.000 -0.102 0.000 0.976 46 Q CA 1.407 57.202 55.803 -0.013 0.000 0.858 46 Q CB -0.105 28.629 28.738 -0.006 0.000 0.907 46 Q HN 0.470 nan 8.270 nan 0.000 0.433 47 W N -0.010 121.278 121.300 -0.019 0.000 3.256 47 W HA 0.009 4.668 4.660 -0.003 0.000 0.269 47 W C 2.152 178.591 176.519 -0.133 0.000 1.310 47 W CA 0.738 58.040 57.345 -0.073 0.000 1.673 47 W CB 0.261 29.651 29.460 -0.117 0.000 1.115 47 W HN 0.115 nan 8.180 nan 0.000 0.686 48 S N -1.166 114.561 115.700 0.045 0.000 2.507 48 S HA -0.035 4.433 4.470 -0.003 0.000 0.235 48 S C 1.981 176.571 174.600 -0.016 0.000 0.988 48 S CA 1.092 59.284 58.200 -0.012 0.000 0.944 48 S CB -0.641 62.544 63.200 -0.024 0.000 0.762 48 S HN 0.232 nan 8.310 nan 0.000 0.526 49 G N 1.024 109.809 108.800 -0.025 0.000 2.464 49 G HA2 0.063 4.021 3.960 -0.003 0.000 0.217 49 G HA3 0.063 4.021 3.960 -0.003 0.000 0.217 49 G C 1.549 176.442 174.900 -0.012 0.000 1.138 49 G CA 0.213 45.294 45.100 -0.032 0.000 0.793 49 G HN 0.524 nan 8.290 nan 0.000 0.539 50 K N -0.766 119.648 120.400 0.023 0.000 2.329 50 K HA 0.320 4.638 4.320 -0.003 0.000 0.198 50 K C 0.769 177.424 176.600 0.091 0.000 1.085 50 K CA 0.213 56.544 56.287 0.072 0.000 0.961 50 K CB 0.369 32.948 32.500 0.132 0.000 0.971 50 K HN 0.474 nan 8.250 nan 0.000 0.502 51 I N -1.793 118.821 120.570 0.073 0.000 3.074 51 I HA 0.446 4.614 4.170 -0.003 0.000 0.310 51 I C -1.486 174.584 176.117 -0.079 0.000 1.153 51 I CA -1.433 59.862 61.300 -0.009 0.000 0.993 51 I CB 1.813 39.759 38.000 -0.089 0.000 1.237 51 I HN -0.266 nan 8.210 nan 0.000 0.443 52 L N 4.064 125.240 121.223 -0.079 0.000 2.296 52 L HA 0.671 5.009 4.340 -0.003 0.000 0.286 52 L C -1.110 175.654 176.870 -0.177 0.000 1.023 52 L CA -0.350 54.434 54.840 -0.093 0.000 0.812 52 L CB 1.605 43.656 42.059 -0.014 0.000 1.223 52 L HN 0.508 nan 8.230 nan 0.000 0.421 53 V N 4.954 124.704 119.914 -0.272 0.000 2.409 53 V HA 0.522 4.640 4.120 -0.003 0.000 0.291 53 V C -0.269 175.702 176.094 -0.205 0.000 1.020 53 V CA -0.625 61.447 62.300 -0.380 0.000 0.848 53 V CB 1.403 32.785 31.823 -0.735 0.000 0.990 53 V HN 0.781 nan 8.190 nan 0.000 0.430 54 E N 2.136 122.291 120.200 -0.076 0.000 2.227 54 E HA 0.702 5.050 4.350 -0.003 0.000 0.268 54 E C -0.966 175.688 176.600 0.090 0.000 0.907 54 E CA -0.550 55.832 56.400 -0.030 0.000 0.786 54 E CB 2.303 32.003 29.700 -0.000 0.000 1.191 54 E HN 0.626 nan 8.360 nan 0.000 0.411 55 S N 1.187 116.832 115.700 -0.091 0.000 2.536 55 S HA 0.590 5.058 4.470 -0.003 0.000 0.298 55 S C -1.494 172.941 174.600 -0.274 0.000 1.083 55 S CA -0.649 57.606 58.200 0.091 0.000 0.995 55 S CB 0.588 63.901 63.200 0.187 0.000 1.058 55 S HN 0.327 nan 8.310 nan 0.000 0.488 56 Y N 0.899 121.279 120.300 0.133 0.000 2.457 56 Y HA 0.489 5.037 4.550 -0.003 0.000 0.343 56 Y C -0.632 175.326 175.900 0.098 0.000 0.994 56 Y CA -0.973 57.198 58.100 0.120 0.000 1.031 56 Y CB 1.092 39.640 38.460 0.146 0.000 1.246 56 Y HN 0.481 nan 8.280 nan 0.000 0.449 57 L N 3.844 125.204 121.223 0.228 0.000 2.295 57 L HA 0.294 4.632 4.340 -0.003 0.000 0.288 57 L C -0.253 176.727 176.870 0.185 0.000 1.079 57 L CA 0.168 55.119 54.840 0.185 0.000 0.830 57 L CB 0.314 42.455 42.059 0.137 0.000 1.200 57 L HN 0.765 nan 8.230 nan 0.000 0.438 58 L N 3.590 124.916 121.223 0.171 0.000 2.477 58 L HA 0.270 4.608 4.340 -0.003 0.000 0.220 58 L C 1.160 178.105 176.870 0.125 0.000 1.106 58 L CA 0.478 55.401 54.840 0.138 0.000 0.851 58 L CB -0.678 41.448 42.059 0.113 0.000 0.994 58 L HN 0.576 nan 8.230 nan 0.000 0.462 59 R N 0.191 120.778 120.500 0.146 0.000 2.480 59 R HA 0.263 4.601 4.340 -0.003 0.000 0.303 59 R C 1.133 177.490 176.300 0.095 0.000 0.985 59 R CA 1.072 57.253 56.100 0.135 0.000 1.051 59 R CB -0.100 30.299 30.300 0.164 0.000 0.935 59 R HN 0.383 nan 8.270 nan 0.000 0.410 60 G N 3.225 112.069 108.800 0.073 0.000 2.176 60 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.253 60 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.253 60 G C 0.367 175.300 174.900 0.054 0.000 0.979 60 G CA 0.314 45.445 45.100 0.052 0.000 0.641 60 G HN 0.582 nan 8.290 nan 0.000 0.530 61 L N -0.512 120.751 121.223 0.066 0.000 2.758 61 L HA 0.338 4.676 4.340 -0.003 0.000 0.234 61 L C 0.857 177.755 176.870 0.047 0.000 1.049 61 L CA 0.574 55.451 54.840 0.063 0.000 0.908 61 L CB 0.616 42.732 42.059 0.096 0.000 1.362 61 L HN 0.151 nan 8.230 nan 0.000 0.499 62 S N 0.239 115.971 115.700 0.054 0.000 2.451 62 S HA 0.238 4.706 4.470 -0.003 0.000 0.301 62 S C -0.719 173.906 174.600 0.042 0.000 1.116 62 S CA -0.565 57.661 58.200 0.044 0.000 1.093 62 S CB 2.001 65.229 63.200 0.048 0.000 1.017 62 S HN 0.055 nan 8.310 nan 0.000 0.482 63 D N 0.840 121.261 120.400 0.036 0.000 2.443 63 D HA 0.071 4.709 4.640 -0.003 0.000 0.239 63 D C 0.249 176.598 176.300 0.083 0.000 1.136 63 D CA 0.794 54.801 54.000 0.011 0.000 0.879 63 D CB 0.089 40.920 40.800 0.052 0.000 1.195 63 D HN 0.742 nan 8.370 nan 0.000 0.443 64 H N 0.005 119.103 119.070 0.046 0.000 2.776 64 H HA -0.116 4.438 4.556 -0.003 0.000 0.300 64 H C -0.746 174.605 175.328 0.037 0.000 1.161 64 H CA 0.988 57.061 56.048 0.042 0.000 1.147 64 H CB -1.201 28.575 29.762 0.024 0.000 1.366 64 H HN 0.426 nan 8.280 nan 0.000 0.397 65 A N -0.362 122.533 122.820 0.124 0.000 2.488 65 A HA 0.458 4.776 4.320 -0.003 0.000 0.295 65 A C 0.050 177.707 177.584 0.122 0.000 1.045 65 A CA -0.538 51.561 52.037 0.103 0.000 0.703 65 A CB 1.477 20.518 19.000 0.068 0.000 1.271 65 A HN 0.148 nan 8.150 nan 0.000 0.400 66 D N 0.377 120.862 120.400 0.141 0.000 2.525 66 D HA 0.192 4.830 4.640 -0.003 0.000 0.248 66 D C -0.129 176.279 176.300 0.180 0.000 1.000 66 D CA 0.989 55.114 54.000 0.207 0.000 0.923 66 D CB 0.609 41.584 40.800 0.292 0.000 1.101 66 D HN 0.406 nan 8.370 nan 0.000 0.493 67 L N 0.514 121.804 121.223 0.112 0.000 2.431 67 L HA 0.504 4.842 4.340 -0.003 0.000 0.266 67 L C -1.550 175.345 176.870 0.042 0.000 0.978 67 L CA -0.447 54.426 54.840 0.056 0.000 0.822 67 L CB 2.410 44.422 42.059 -0.079 0.000 1.310 67 L HN -0.208 nan 8.230 nan 0.000 0.409 68 M N 3.791 123.429 119.600 0.064 0.000 2.393 68 M HA 0.571 5.049 4.480 -0.003 0.000 0.316 68 M C -1.695 174.699 176.300 0.156 0.000 1.087 68 M CA -0.458 54.884 55.300 0.071 0.000 0.937 68 M CB 1.557 34.206 32.600 0.082 0.000 1.668 68 M HN 0.531 nan 8.290 nan 0.000 0.438 69 F N 2.858 122.911 119.950 0.171 0.000 2.421 69 F HA 0.548 5.073 4.527 -0.003 0.000 0.337 69 F C 0.178 175.943 175.800 -0.058 0.000 1.105 69 F CA -0.721 57.339 58.000 0.099 0.000 1.049 69 F CB 1.184 40.198 39.000 0.023 0.000 1.139 69 F HN 0.480 nan 8.300 nan 0.000 0.479 70 R N 2.568 123.159 120.500 0.152 0.000 2.265 70 R HA 0.697 5.035 4.340 -0.003 0.000 0.328 70 R C -1.891 174.218 176.300 -0.318 0.000 0.969 70 R CA -0.378 55.490 56.100 -0.386 0.000 0.832 70 R CB 1.018 31.062 30.300 -0.428 0.000 1.139 70 R HN 0.533 nan 8.270 nan 0.000 0.457 71 V N 4.530 124.163 119.914 -0.468 0.000 2.459 71 V HA 0.337 4.455 4.120 -0.003 0.000 0.295 71 V C -0.759 175.062 176.094 -0.455 0.000 1.029 71 V CA -0.863 61.227 62.300 -0.350 0.000 0.874 71 V CB 1.564 33.239 31.823 -0.246 0.000 0.985 71 V HN 0.815 nan 8.190 nan 0.000 0.438 72 H N 2.270 121.255 119.070 -0.142 0.000 2.469 72 H HA 0.869 5.423 4.556 -0.003 0.000 0.342 72 H C 0.038 175.355 175.328 -0.018 0.000 1.115 72 H CA 0.135 56.157 56.048 -0.043 0.000 1.204 72 H CB 1.855 31.608 29.762 -0.015 0.000 1.492 72 H HN 0.973 nan 8.280 nan 0.000 0.499 73 A N 1.867 124.779 122.820 0.153 0.000 2.606 73 A HA 0.422 4.740 4.320 -0.003 0.000 0.293 73 A C 0.410 178.109 177.584 0.192 0.000 1.082 73 A CA -0.908 51.203 52.037 0.123 0.000 0.685 73 A CB 1.521 20.559 19.000 0.063 0.000 1.284 73 A HN 0.700 nan 8.150 nan 0.000 0.408 74 R N -0.050 120.542 120.500 0.153 0.000 2.193 74 R HA 0.099 4.437 4.340 -0.003 0.000 0.213 74 R C -0.265 176.162 176.300 0.212 0.000 1.055 74 R CA 1.044 57.250 56.100 0.177 0.000 0.995 74 R CB 0.063 30.428 30.300 0.109 0.000 0.893 74 R HN 0.657 nan 8.270 nan 0.000 0.459 75 T N 0.184 114.799 114.554 0.101 0.000 2.952 75 T HA 0.313 4.661 4.350 -0.003 0.000 0.305 75 T C 0.949 175.545 174.700 -0.173 0.000 1.064 75 T CA -0.577 61.492 62.100 -0.053 0.000 1.008 75 T CB 2.342 71.199 68.868 -0.018 0.000 1.078 75 T HN -0.085 nan 8.240 nan 0.000 0.459 76 L N 1.595 122.554 121.223 -0.440 0.000 2.362 76 L HA -0.048 4.290 4.340 -0.003 0.000 0.219 76 L C 2.639 179.378 176.870 -0.217 0.000 1.134 76 L CA 0.837 55.442 54.840 -0.391 0.000 0.807 76 L CB -0.216 41.485 42.059 -0.597 0.000 0.927 76 L HN 0.667 nan 8.230 nan 0.000 0.447 77 S N -0.029 115.578 115.700 -0.155 0.000 2.370 77 S HA -0.216 4.252 4.470 -0.003 0.000 0.226 77 S C 1.560 176.158 174.600 -0.003 0.000 1.033 77 S CA 1.696 59.856 58.200 -0.066 0.000 1.011 77 S CB -0.091 63.088 63.200 -0.035 0.000 0.852 77 S HN 0.439 nan 8.310 nan 0.000 0.457 78 D N 0.507 120.924 120.400 0.030 0.000 2.117 78 D HA -0.044 4.594 4.640 -0.003 0.000 0.198 78 D C 2.103 178.380 176.300 -0.038 0.000 0.982 78 D CA 1.501 55.575 54.000 0.123 0.000 0.828 78 D CB -0.947 39.965 40.800 0.188 0.000 0.967 78 D HN 0.396 nan 8.370 nan 0.000 0.464 79 T N 0.887 115.405 114.554 -0.061 0.000 2.746 79 T HA -0.206 4.142 4.350 -0.003 0.000 0.267 79 T C 1.893 176.557 174.700 -0.060 0.000 1.039 79 T CA 1.407 63.466 62.100 -0.068 0.000 1.142 79 T CB -0.202 68.639 68.868 -0.045 0.000 0.866 79 T HN 0.246 nan 8.240 nan 0.000 0.444 80 Q N 0.727 120.486 119.800 -0.069 0.000 2.061 80 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 80 Q C 2.334 178.291 176.000 -0.071 0.000 0.984 80 Q CA 1.578 57.350 55.803 -0.052 0.000 0.846 80 Q CB -0.120 28.585 28.738 -0.054 0.000 0.902 80 Q HN 0.596 nan 8.270 nan 0.000 0.421 81 Q N -0.626 119.134 119.800 -0.067 0.000 2.079 81 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 81 Q C 1.891 177.734 176.000 -0.261 0.000 0.974 81 Q CA 1.428 57.213 55.803 -0.031 0.000 0.840 81 Q CB -0.215 28.650 28.738 0.212 0.000 0.898 81 Q HN 0.424 nan 8.270 nan 0.000 0.430 82 F N 1.208 120.646 119.950 -0.853 0.000 2.102 82 F HA -0.176 4.349 4.527 -0.003 0.000 0.298 82 F C 1.699 177.235 175.800 -0.440 0.000 1.105 82 F CA 1.306 58.602 58.000 -1.174 0.000 1.239 82 F CB -0.219 37.960 39.000 -1.368 0.000 0.991 82 F HN -0.051 nan 8.300 nan 0.000 0.474 83 L N -0.626 120.311 121.223 -0.476 0.000 2.093 83 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 83 L C 2.784 179.552 176.870 -0.170 0.000 1.085 83 L CA 1.455 56.119 54.840 -0.293 0.000 0.755 83 L CB -0.956 41.130 42.059 0.045 0.000 0.904 83 L HN 0.286 nan 8.230 nan 0.000 0.435 84 S N -0.190 115.424 115.700 -0.143 0.000 2.368 84 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 84 S C 2.148 176.675 174.600 -0.121 0.000 1.030 84 S CA 1.239 59.384 58.200 -0.091 0.000 0.999 84 S CB -0.060 63.112 63.200 -0.047 0.000 0.844 84 S HN 0.430 nan 8.310 nan 0.000 0.459 85 A N 0.699 123.433 122.820 -0.144 0.000 1.902 85 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 85 A C 1.981 179.469 177.584 -0.160 0.000 1.181 85 A CA 1.667 53.651 52.037 -0.089 0.000 0.623 85 A CB -1.105 17.922 19.000 0.046 0.000 0.818 85 A HN 0.689 nan 8.150 nan 0.000 0.443 86 F N 0.365 120.026 119.950 -0.482 0.000 2.102 86 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 86 F C 2.179 177.780 175.800 -0.332 0.000 1.105 86 F CA 2.043 59.763 58.000 -0.468 0.000 1.239 86 F CB -0.348 38.216 39.000 -0.727 0.000 0.991 86 F HN 0.156 nan 8.300 nan 0.000 0.474 87 M N -0.269 119.064 119.600 -0.446 0.000 2.374 87 M HA -0.046 4.432 4.480 -0.003 0.000 0.264 87 M C 2.127 178.215 176.300 -0.354 0.000 1.067 87 M CA 1.284 56.306 55.300 -0.464 0.000 1.103 87 M CB -0.789 31.707 32.600 -0.172 0.000 1.402 87 M HN 0.334 nan 8.290 nan 0.000 0.444 88 G N 0.065 108.709 108.800 -0.259 0.000 2.880 88 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.209 88 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.209 88 G C 0.726 175.524 174.900 -0.171 0.000 1.157 88 G CA 0.265 45.260 45.100 -0.177 0.000 0.779 88 G HN 0.481 nan 8.290 nan 0.000 0.539 89 T N -1.898 112.515 114.554 -0.236 0.000 2.802 89 T HA 0.201 4.549 4.350 -0.003 0.000 0.305 89 T C 1.489 176.105 174.700 -0.139 0.000 1.053 89 T CA -0.310 61.689 62.100 -0.167 0.000 1.058 89 T CB 1.310 70.068 68.868 -0.184 0.000 0.988 89 T HN 0.212 nan 8.240 nan 0.000 0.539 90 R N 0.077 120.556 120.500 -0.034 0.000 2.103 90 R HA -0.037 4.301 4.340 -0.003 0.000 0.242 90 R C 2.422 178.812 176.300 0.151 0.000 1.142 90 R CA 1.589 57.732 56.100 0.071 0.000 0.960 90 R CB -0.702 29.666 30.300 0.113 0.000 0.858 90 R HN 0.655 nan 8.270 nan 0.000 0.439 91 L N -0.045 121.183 121.223 0.009 0.000 2.044 91 L HA -0.003 4.335 4.340 -0.003 0.000 0.205 91 L C 2.330 178.937 176.870 -0.439 0.000 1.075 91 L CA 1.706 56.408 54.840 -0.230 0.000 0.747 91 L CB -0.681 41.157 42.059 -0.368 0.000 0.903 91 L HN 0.294 nan 8.230 nan 0.000 0.435 92 G N -0.490 107.934 108.800 -0.628 0.000 2.475 92 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.220 92 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.220 92 G C 1.612 176.201 174.900 -0.519 0.000 1.125 92 G CA 0.759 45.316 45.100 -0.905 0.000 0.755 92 G HN 0.365 nan 8.290 nan 0.000 0.565 93 R N -0.562 119.731 120.500 -0.344 0.000 2.237 93 R HA 0.003 4.341 4.340 -0.003 0.000 0.219 93 R C 1.482 177.559 176.300 -0.372 0.000 1.080 93 R CA 0.805 56.721 56.100 -0.307 0.000 0.995 93 R CB -0.145 29.984 30.300 -0.285 0.000 0.875 93 R HN 0.485 nan 8.270 nan 0.000 0.462 94 H N -0.552 118.401 119.070 -0.194 0.000 2.529 94 H HA 0.185 4.739 4.556 -0.003 0.000 0.277 94 H C 0.109 175.303 175.328 -0.224 0.000 1.004 94 H CA 0.093 56.054 56.048 -0.145 0.000 1.167 94 H CB 0.389 30.130 29.762 -0.035 0.000 1.445 94 H HN 0.035 nan 8.280 nan 0.000 0.554 95 L N 1.245 122.352 121.223 -0.193 0.000 2.325 95 L HA 0.264 4.602 4.340 -0.003 0.000 0.279 95 L C 0.319 177.175 176.870 -0.022 0.000 1.054 95 L CA -0.410 54.336 54.840 -0.156 0.000 0.804 95 L CB 1.764 43.669 42.059 -0.256 0.000 1.200 95 L HN -0.087 nan 8.230 nan 0.000 0.436 96 T N 0.979 115.552 114.554 0.032 0.000 2.795 96 T HA 0.155 4.503 4.350 -0.003 0.000 0.282 96 T C 0.040 174.794 174.700 0.090 0.000 0.980 96 T CA -0.332 61.793 62.100 0.043 0.000 1.012 96 T CB 1.446 70.317 68.868 0.003 0.000 0.936 96 T HN 0.580 nan 8.240 nan 0.000 0.457 97 S N 2.123 117.856 115.700 0.054 0.000 2.510 97 S HA 0.399 4.867 4.470 -0.003 0.000 0.279 97 S C 1.094 175.600 174.600 -0.156 0.000 1.284 97 S CA -0.500 57.620 58.200 -0.134 0.000 1.059 97 S CB 0.094 63.203 63.200 -0.152 0.000 0.901 97 S HN 0.907 nan 8.310 nan 0.000 0.491 98 G N 2.585 111.252 108.800 -0.221 0.000 4.044 98 G HA2 0.582 4.540 3.960 -0.003 0.000 0.297 98 G HA3 0.582 4.540 3.960 -0.003 0.000 0.297 98 G C 0.358 175.160 174.900 -0.164 0.000 1.101 98 G CA -0.073 44.942 45.100 -0.142 0.000 0.884 98 G HN 1.297 nan 8.290 nan 0.000 0.538 99 G N -0.503 108.167 108.800 -0.216 0.000 2.301 99 G HA2 0.445 4.403 3.960 -0.003 0.000 0.290 99 G HA3 0.445 4.403 3.960 -0.003 0.000 0.290 99 G C -2.185 172.570 174.900 -0.241 0.000 1.669 99 G CA -0.813 44.172 45.100 -0.191 0.000 0.945 99 G HN 0.859 nan 8.290 nan 0.000 0.710 100 L N 1.615 122.716 121.223 -0.203 0.000 2.661 100 L HA 0.769 5.107 4.340 -0.003 0.000 0.263 100 L C -1.202 175.469 176.870 -0.332 0.000 0.956 100 L CA -0.447 54.242 54.840 -0.251 0.000 0.918 100 L CB 1.403 43.343 42.059 -0.199 0.000 1.280 100 L HN 0.635 nan 8.230 nan 0.000 0.416 101 L N 4.623 125.624 121.223 -0.371 0.000 2.401 101 L HA 0.674 5.012 4.340 -0.003 0.000 0.266 101 L C -0.963 175.669 176.870 -0.396 0.000 0.991 101 L CA -0.812 53.825 54.840 -0.338 0.000 0.818 101 L CB 2.209 44.167 42.059 -0.168 0.000 1.321 101 L HN 0.541 nan 8.230 nan 0.000 0.413 102 H N 1.170 120.276 119.070 0.059 0.000 2.747 102 H HA 0.806 5.360 4.556 -0.003 0.000 0.371 102 H C -0.438 174.970 175.328 0.132 0.000 1.161 102 H CA -0.803 55.299 56.048 0.090 0.000 1.167 102 H CB 2.582 32.399 29.762 0.092 0.000 1.732 102 H HN 0.756 nan 8.280 nan 0.000 0.544 103 G N 0.098 109.089 108.800 0.320 0.000 2.646 103 G HA2 0.404 4.362 3.960 -0.003 0.000 0.291 103 G HA3 0.404 4.362 3.960 -0.003 0.000 0.291 103 G C -1.623 173.475 174.900 0.329 0.000 1.445 103 G CA -0.465 44.832 45.100 0.328 0.000 0.814 103 G HN 0.474 nan 8.290 nan 0.000 0.495 104 V N 0.602 120.630 119.914 0.190 0.000 2.630 104 V HA 0.725 4.843 4.120 -0.003 0.000 0.305 104 V C 0.675 176.846 176.094 0.128 0.000 1.046 104 V CA -0.174 62.089 62.300 -0.062 0.000 0.934 104 V CB 1.757 33.357 31.823 -0.372 0.000 1.003 104 V HN 1.306 nan 8.190 nan 0.000 0.451 105 S N 5.930 121.656 115.700 0.044 0.000 2.565 105 S HA 0.573 5.041 4.470 -0.003 0.000 0.276 105 S C -0.503 174.067 174.600 -0.050 0.000 1.326 105 S CA -0.514 57.694 58.200 0.013 0.000 1.045 105 S CB 0.921 64.100 63.200 -0.035 0.000 0.918 105 S HN 0.758 nan 8.310 nan 0.000 0.505 106 K N 0.924 121.289 120.400 -0.059 0.000 2.477 106 K HA 0.354 4.672 4.320 -0.003 0.000 0.255 106 K C -0.808 175.736 176.600 -0.093 0.000 0.952 106 K CA -0.842 55.342 56.287 -0.172 0.000 0.826 106 K CB 2.007 34.212 32.500 -0.492 0.000 1.331 106 K HN 0.591 nan 8.250 nan 0.000 0.437 107 K N 2.468 122.811 120.400 -0.094 0.000 2.436 107 K HA 0.096 4.414 4.320 -0.003 0.000 0.275 107 K C -2.167 174.394 176.600 -0.065 0.000 0.999 107 K CA -1.210 55.039 56.287 -0.064 0.000 0.980 107 K CB -0.037 32.423 32.500 -0.066 0.000 0.919 107 K HN 0.332 nan 8.250 nan 0.000 0.484 108 P HA -0.000 nan 4.420 nan 0.000 0.268 108 P C 0.018 177.248 177.300 -0.117 0.000 1.205 108 P CA -0.024 63.059 63.100 -0.029 0.000 0.771 108 P CB 0.800 32.492 31.700 -0.014 0.000 0.858 109 T N 1.014 115.459 114.554 -0.181 0.000 2.976 109 T HA -0.017 4.331 4.350 -0.003 0.000 0.257 109 T C 0.982 175.346 174.700 -0.560 0.000 1.051 109 T CA 1.485 63.333 62.100 -0.420 0.000 1.141 109 T CB -0.399 68.096 68.868 -0.623 0.000 0.881 109 T HN 0.390 nan 8.240 nan 0.000 0.461 110 Y N 0.068 120.287 120.300 -0.136 0.000 2.524 110 Y HA 0.295 4.844 4.550 -0.003 0.000 0.270 110 Y C 2.306 177.726 175.900 -0.800 0.000 1.094 110 Y CA -0.569 57.346 58.100 -0.309 0.000 1.276 110 Y CB -0.492 37.883 38.460 -0.142 0.000 1.130 110 Y HN -0.071 nan 8.280 nan 0.000 0.536 111 V N 0.407 119.942 119.914 -0.631 0.000 2.392 111 V HA -0.354 3.764 4.120 -0.003 0.000 0.249 111 V C 2.527 178.325 176.094 -0.493 0.000 1.059 111 V CA 1.879 63.678 62.300 -0.834 0.000 1.051 111 V CB -1.244 30.442 31.823 -0.229 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.455 112 A N 0.372 123.025 122.820 -0.277 0.000 2.032 112 A HA -0.128 4.190 4.320 -0.003 0.000 0.221 112 A C 2.221 179.751 177.584 -0.091 0.000 1.165 112 A CA 1.897 53.853 52.037 -0.135 0.000 0.645 112 A CB -0.823 18.116 19.000 -0.101 0.000 0.807 112 A HN 0.589 nan 8.150 nan 0.000 0.453 113 G N -1.985 106.735 108.800 -0.133 0.000 3.042 113 G HA2 0.356 4.314 3.960 -0.003 0.000 0.212 113 G HA3 0.356 4.314 3.960 -0.003 0.000 0.212 113 G C 0.211 175.223 174.900 0.187 0.000 1.166 113 G CA -0.378 44.731 45.100 0.015 0.000 0.767 113 G HN 0.225 nan 8.290 nan 0.000 0.546 114 F N 0.896 120.890 119.950 0.074 0.000 2.399 114 F HA 0.425 4.950 4.527 -0.003 0.000 0.313 114 F C -1.726 174.103 175.800 0.048 0.000 1.202 114 F CA -3.458 54.581 58.000 0.064 0.000 1.192 114 F CB 0.090 39.134 39.000 0.073 0.000 1.256 114 F HN -0.165 nan 8.300 nan 0.000 0.558 115 P HA 0.068 nan 4.420 nan 0.000 0.270 115 P C 0.455 177.833 177.300 0.130 0.000 1.223 115 P CA -0.016 63.166 63.100 0.136 0.000 0.785 115 P CB 0.678 32.427 31.700 0.081 0.000 0.923 116 E N 0.783 121.036 120.200 0.088 0.000 2.153 116 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 116 E C 1.758 178.401 176.600 0.071 0.000 0.988 116 E CA 1.846 58.291 56.400 0.075 0.000 0.811 116 E CB -0.619 29.113 29.700 0.052 0.000 0.746 116 E HN 0.465 nan 8.360 nan 0.000 0.466 117 S N -0.349 115.387 115.700 0.061 0.000 2.383 117 S HA -0.202 4.266 4.470 -0.003 0.000 0.227 117 S C 2.137 176.774 174.600 0.061 0.000 1.026 117 S CA 1.285 59.515 58.200 0.049 0.000 0.981 117 S CB -0.360 62.860 63.200 0.033 0.000 0.818 117 S HN 0.336 nan 8.310 nan 0.000 0.472 118 M N 1.554 121.202 119.600 0.080 0.000 2.099 118 M HA -0.038 4.440 4.480 -0.003 0.000 0.262 118 M C 2.081 178.473 176.300 0.153 0.000 1.067 118 M CA 1.485 56.844 55.300 0.098 0.000 1.124 118 M CB -0.224 32.425 32.600 0.082 0.000 1.353 118 M HN 0.182 nan 8.290 nan 0.000 0.410 119 K N -0.538 119.967 120.400 0.176 0.000 2.074 119 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 119 K C 1.792 178.455 176.600 0.105 0.000 1.048 119 K CA 2.122 58.501 56.287 0.152 0.000 0.926 119 K CB -0.546 32.023 32.500 0.116 0.000 0.713 119 K HN 0.444 nan 8.250 nan 0.000 0.444 120 T N 1.205 115.809 114.554 0.082 0.000 2.708 120 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 120 T C 1.665 176.403 174.700 0.064 0.000 1.037 120 T CA 1.373 63.511 62.100 0.062 0.000 1.146 120 T CB -0.178 68.719 68.868 0.048 0.000 0.865 120 T HN 0.327 nan 8.240 nan 0.000 0.435 121 E N 0.767 121.007 120.200 0.067 0.000 2.118 121 E HA -0.044 4.304 4.350 -0.003 0.000 0.195 121 E C 2.044 178.691 176.600 0.079 0.000 0.992 121 E CA 0.727 57.164 56.400 0.062 0.000 0.804 121 E CB -0.322 29.408 29.700 0.051 0.000 0.741 121 E HN 0.404 nan 8.360 nan 0.000 0.458 122 L N 0.935 122.220 121.223 0.103 0.000 2.353 122 L HA -0.201 4.137 4.340 -0.003 0.000 0.220 122 L C 2.228 179.157 176.870 0.099 0.000 1.133 122 L CA 0.782 55.695 54.840 0.121 0.000 0.798 122 L CB -0.251 41.906 42.059 0.164 0.000 0.922 122 L HN 0.173 nan 8.230 nan 0.000 0.445 123 Q N -0.623 119.225 119.800 0.080 0.000 2.170 123 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 123 Q C 0.570 176.609 176.000 0.065 0.000 0.976 123 Q CA 0.597 56.439 55.803 0.065 0.000 0.858 123 Q CB -0.105 28.665 28.738 0.052 0.000 0.907 123 Q HN 0.288 nan 8.270 nan 0.000 0.433 124 V N 2.581 122.536 119.914 0.068 0.000 2.508 124 V HA 0.062 4.180 4.120 -0.003 0.000 0.281 124 V C 0.060 176.206 176.094 0.088 0.000 1.041 124 V CA -0.133 62.209 62.300 0.070 0.000 1.016 124 V CB 0.968 32.829 31.823 0.063 0.000 0.984 124 V HN 0.226 nan 8.190 nan 0.000 0.478 125 N N 3.709 122.463 118.700 0.089 0.000 2.725 125 N HA 0.469 5.207 4.740 -0.003 0.000 0.248 125 N C 0.102 175.680 175.510 0.112 0.000 1.402 125 N CA 0.857 53.973 53.050 0.110 0.000 0.766 125 N CB 1.024 39.575 38.487 0.105 0.000 1.223 125 N HN 0.969 nan 8.380 nan 0.000 0.515 126 G N 2.100 110.971 108.800 0.119 0.000 2.496 126 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.243 126 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.243 126 G C -1.268 173.689 174.900 0.096 0.000 1.176 126 G CA 0.333 45.506 45.100 0.121 0.000 0.940 126 G HN 0.732 nan 8.290 nan 0.000 0.573 127 E N -1.106 119.150 120.200 0.093 0.000 2.313 127 E HA 0.544 4.892 4.350 -0.003 0.000 0.280 127 E C -0.255 176.388 176.600 0.071 0.000 0.898 127 E CA -0.057 56.392 56.400 0.082 0.000 0.803 127 E CB 1.211 30.968 29.700 0.094 0.000 1.286 127 E HN 1.415 nan 8.360 nan 0.000 0.401 128 S N 2.256 117.991 115.700 0.057 0.000 2.481 128 S HA 0.547 5.015 4.470 -0.003 0.000 0.282 128 S C 0.377 175.006 174.600 0.047 0.000 1.243 128 S CA 0.247 58.476 58.200 0.048 0.000 1.078 128 S CB 0.101 63.323 63.200 0.037 0.000 0.916 128 S HN 0.991 nan 8.310 nan 0.000 0.495 129 G N 2.520 111.347 108.800 0.046 0.000 2.734 129 G HA2 0.495 4.453 3.960 -0.003 0.000 0.293 129 G HA3 0.495 4.453 3.960 -0.003 0.000 0.293 129 G C -0.621 174.295 174.900 0.028 0.000 1.422 129 G CA -0.560 44.563 45.100 0.039 0.000 1.177 129 G HN 1.112 nan 8.290 nan 0.000 0.565 130 S N 1.515 117.222 115.700 0.012 0.000 2.565 130 S HA 0.489 4.957 4.470 -0.003 0.000 0.276 130 S C 0.799 175.387 174.600 -0.021 0.000 1.326 130 S CA -0.406 57.793 58.200 -0.001 0.000 1.045 130 S CB 0.898 64.095 63.200 -0.005 0.000 0.918 130 S HN 0.925 nan 8.310 nan 0.000 0.505 131 R N 0.116 120.600 120.500 -0.028 0.000 3.251 131 R HA -0.109 4.229 4.340 -0.003 0.000 0.249 131 R C -2.288 173.953 176.300 -0.099 0.000 0.949 131 R CA 0.546 56.610 56.100 -0.060 0.000 0.645 131 R CB -2.009 28.247 30.300 -0.073 0.000 1.065 131 R HN 0.657 nan 8.270 nan 0.000 0.452 132 P HA -0.049 nan 4.420 nan 0.000 0.272 132 P C -0.252 177.005 177.300 -0.072 0.000 1.240 132 P CA -0.095 62.980 63.100 -0.042 0.000 0.791 132 P CB 0.406 32.143 31.700 0.062 0.000 0.978 133 Y N -0.267 120.059 120.300 0.043 0.000 2.497 133 Y HA 0.340 4.888 4.550 -0.003 0.000 0.334 133 Y C 1.178 177.076 175.900 -0.002 0.000 1.199 133 Y CA 0.392 58.507 58.100 0.025 0.000 1.425 133 Y CB 0.031 38.482 38.460 -0.016 0.000 1.291 133 Y HN 0.393 nan 8.280 nan 0.000 0.562 134 A N 3.597 126.523 122.820 0.177 0.000 2.374 134 A HA 0.849 5.167 4.320 -0.003 0.000 0.317 134 A C -1.309 176.210 177.584 -0.109 0.000 1.094 134 A CA -0.698 51.335 52.037 -0.007 0.000 0.765 134 A CB 0.741 19.835 19.000 0.156 0.000 1.268 134 A HN 0.611 nan 8.150 nan 0.000 0.438 135 I N 1.033 121.441 120.570 -0.270 0.000 2.545 135 I HA 0.507 4.675 4.170 -0.003 0.000 0.292 135 I C -0.660 175.393 176.117 -0.106 0.000 1.040 135 I CA -0.589 60.580 61.300 -0.217 0.000 1.068 135 I CB 2.200 39.923 38.000 -0.461 0.000 1.251 135 I HN 0.264 nan 8.210 nan 0.000 0.424 136 V N 6.744 126.614 119.914 -0.073 0.000 2.444 136 V HA 0.520 4.638 4.120 -0.003 0.000 0.294 136 V C -0.290 175.733 176.094 -0.117 0.000 1.022 136 V CA -0.420 61.806 62.300 -0.124 0.000 0.850 136 V CB 1.675 33.351 31.823 -0.245 0.000 0.992 136 V HN 0.493 nan 8.190 nan 0.000 0.426 137 I N 7.028 127.543 120.570 -0.093 0.000 2.466 137 I HA 0.374 4.542 4.170 -0.003 0.000 0.279 137 I C -2.611 173.390 176.117 -0.193 0.000 1.033 137 I CA -1.963 59.233 61.300 -0.174 0.000 1.123 137 I CB 2.425 40.286 38.000 -0.232 0.000 1.237 137 I HN 0.409 nan 8.210 nan 0.000 0.460 138 P HA 0.326 nan 4.420 nan 0.000 0.271 138 P C -0.683 176.564 177.300 -0.090 0.000 1.216 138 P CA 0.111 63.138 63.100 -0.122 0.000 0.771 138 P CB 0.798 32.435 31.700 -0.104 0.000 0.864 139 I N 2.259 122.841 120.570 0.021 0.000 2.533 139 I HA 0.393 4.561 4.170 -0.003 0.000 0.290 139 I C 0.058 176.265 176.117 0.150 0.000 1.056 139 I CA -0.865 60.492 61.300 0.094 0.000 1.057 139 I CB 2.554 40.646 38.000 0.154 0.000 1.240 139 I HN 0.157 nan 8.210 nan 0.000 0.423 140 K N 5.594 126.069 120.400 0.126 0.000 2.323 140 K HA 0.432 4.750 4.320 -0.003 0.000 0.259 140 K C -0.782 175.894 176.600 0.126 0.000 0.947 140 K CA -0.803 55.568 56.287 0.140 0.000 0.819 140 K CB 1.273 33.836 32.500 0.104 0.000 1.109 140 K HN 0.333 nan 8.250 nan 0.000 0.429 141 K N 2.381 122.882 120.400 0.167 0.000 2.154 141 K HA 0.080 4.398 4.320 -0.003 0.000 0.264 141 K C -0.269 176.394 176.600 0.105 0.000 1.008 141 K CA -0.352 55.926 56.287 -0.016 0.000 0.937 141 K CB 0.786 33.067 32.500 -0.365 0.000 1.002 141 K HN 0.805 nan 8.250 nan 0.000 0.469 142 D N -0.461 119.974 120.400 0.058 0.000 2.377 142 D HA 0.139 4.777 4.640 -0.003 0.000 0.245 142 D C 0.860 177.279 176.300 0.198 0.000 1.196 142 D CA -0.329 53.756 54.000 0.140 0.000 0.962 142 D CB 0.467 41.337 40.800 0.118 0.000 1.127 142 D HN 0.342 nan 8.370 nan 0.000 0.471 143 A N 0.546 123.513 122.820 0.245 0.000 1.978 143 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 143 A C 1.884 179.612 177.584 0.240 0.000 1.170 143 A CA 1.666 53.888 52.037 0.309 0.000 0.636 143 A CB -0.879 18.251 19.000 0.217 0.000 0.810 143 A HN 0.658 nan 8.150 nan 0.000 0.448 144 E N -0.854 119.466 120.200 0.200 0.000 2.118 144 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 144 E C 1.684 178.325 176.600 0.069 0.000 0.992 144 E CA 1.155 57.665 56.400 0.183 0.000 0.804 144 E CB -0.320 29.548 29.700 0.280 0.000 0.741 144 E HN 0.831 nan 8.360 nan 0.000 0.458 145 W N 0.128 121.281 121.300 -0.245 0.000 2.335 145 W HA -0.233 4.425 4.660 -0.004 0.000 0.311 145 W C 0.990 177.257 176.519 -0.421 0.000 1.213 145 W CA 1.386 58.361 57.345 -0.615 0.000 1.274 145 W CB -0.530 28.433 29.460 -0.829 0.000 1.148 145 W HN 0.192 nan 8.180 nan 0.000 0.498 146 W N 0.333 121.679 121.300 0.077 0.000 2.519 146 W HA 0.039 4.698 4.660 -0.003 0.000 0.266 146 W C 2.643 179.123 176.519 -0.065 0.000 1.253 146 W CA 1.118 58.458 57.345 -0.007 0.000 1.274 146 W CB -0.915 28.610 29.460 0.109 0.000 1.114 146 W HN -0.104 nan 8.180 nan 0.000 0.596 147 A N 0.381 123.274 122.820 0.123 0.000 2.066 147 A HA 0.037 4.355 4.320 -0.003 0.000 0.218 147 A C 1.028 178.593 177.584 -0.032 0.000 1.157 147 A CA 0.408 52.481 52.037 0.060 0.000 0.670 147 A CB -0.750 18.291 19.000 0.069 0.000 0.804 147 A HN 0.132 nan 8.150 nan 0.000 0.453 148 L N 1.375 122.508 121.223 -0.150 0.000 2.483 148 L HA 0.124 4.461 4.340 -0.003 0.000 0.276 148 L C 0.345 177.118 176.870 -0.161 0.000 1.213 148 L CA -0.461 54.256 54.840 -0.205 0.000 0.843 148 L CB 0.280 42.097 42.059 -0.403 0.000 1.107 148 L HN 0.536 nan 8.230 nan 0.000 0.487 149 D N 0.536 120.870 120.400 -0.109 0.000 2.361 149 D HA -0.019 4.619 4.640 -0.003 0.000 0.239 149 D C 0.664 176.919 176.300 -0.075 0.000 1.200 149 D CA -0.515 53.447 54.000 -0.064 0.000 0.915 149 D CB 0.640 41.418 40.800 -0.037 0.000 1.170 149 D HN 0.530 nan 8.370 nan 0.000 0.444 150 Q N -0.051 119.739 119.800 -0.015 0.000 2.119 150 Q HA -0.250 4.088 4.340 -0.003 0.000 0.201 150 Q C 1.856 177.894 176.000 0.063 0.000 0.972 150 Q CA 1.850 57.682 55.803 0.048 0.000 0.847 150 Q CB -0.175 28.594 28.738 0.051 0.000 0.903 150 Q HN 0.723 nan 8.270 nan 0.000 0.433 151 E N -0.671 119.545 120.200 0.027 0.000 2.085 151 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 151 E C 1.691 178.292 176.600 0.002 0.000 0.994 151 E CA 1.263 57.681 56.400 0.030 0.000 0.801 151 E CB -0.252 29.459 29.700 0.018 0.000 0.743 151 E HN 0.514 nan 8.360 nan 0.000 0.453 152 A N 0.973 123.762 122.820 -0.052 0.000 1.897 152 A HA -0.099 4.219 4.320 -0.003 0.000 0.215 152 A C 2.160 179.643 177.584 -0.168 0.000 1.181 152 A CA 1.206 53.188 52.037 -0.093 0.000 0.620 152 A CB -0.350 18.578 19.000 -0.119 0.000 0.821 152 A HN 0.157 nan 8.150 nan 0.000 0.443 153 R N -0.848 119.481 120.500 -0.285 0.000 2.115 153 R HA -0.071 4.267 4.340 -0.003 0.000 0.230 153 R C 2.187 178.255 176.300 -0.386 0.000 1.111 153 R CA 1.678 57.470 56.100 -0.513 0.000 0.976 153 R CB -0.545 29.343 30.300 -0.686 0.000 0.870 153 R HN 0.526 nan 8.270 nan 0.000 0.445 154 T N 0.760 115.256 114.554 -0.097 0.000 2.708 154 T HA -0.146 4.202 4.350 -0.003 0.000 0.266 154 T C 1.933 176.715 174.700 0.138 0.000 1.037 154 T CA 1.461 63.624 62.100 0.105 0.000 1.146 154 T CB -0.240 68.781 68.868 0.254 0.000 0.865 154 T HN 0.370 nan 8.240 nan 0.000 0.435 155 A N 1.187 124.048 122.820 0.067 0.000 1.902 155 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 155 A C 2.310 179.909 177.584 0.025 0.000 1.181 155 A CA 1.248 53.316 52.037 0.052 0.000 0.623 155 A CB -0.864 18.153 19.000 0.028 0.000 0.818 155 A HN 0.481 nan 8.150 nan 0.000 0.443 156 L N -1.289 119.940 121.223 0.011 0.000 2.093 156 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 156 L C 2.601 179.511 176.870 0.065 0.000 1.085 156 L CA 0.888 55.767 54.840 0.065 0.000 0.755 156 L CB -0.424 41.729 42.059 0.156 0.000 0.904 156 L HN 0.313 nan 8.230 nan 0.000 0.435 157 M N -0.838 118.769 119.600 0.012 0.000 2.349 157 M HA -0.155 4.323 4.480 -0.003 0.000 0.266 157 M C 2.139 178.448 176.300 0.016 0.000 1.076 157 M CA 1.298 56.612 55.300 0.024 0.000 1.126 157 M CB -0.945 31.592 32.600 -0.105 0.000 1.392 157 M HN 0.309 nan 8.290 nan 0.000 0.440 158 Q N 0.399 120.116 119.800 -0.137 0.000 2.119 158 Q HA -0.204 4.134 4.340 -0.003 0.000 0.201 158 Q C 1.956 177.779 176.000 -0.295 0.000 0.972 158 Q CA 1.610 57.033 55.803 -0.633 0.000 0.847 158 Q CB 0.062 28.536 28.738 -0.440 0.000 0.903 158 Q HN 0.618 nan 8.270 nan 0.000 0.433 159 E N -0.741 119.396 120.200 -0.106 0.000 2.077 159 E HA -0.286 4.062 4.350 -0.003 0.000 0.193 159 E C 1.810 178.401 176.600 -0.014 0.000 0.989 159 E CA 1.317 57.687 56.400 -0.051 0.000 0.800 159 E CB -0.196 29.501 29.700 -0.005 0.000 0.746 159 E HN 0.556 nan 8.360 nan 0.000 0.452 160 H N -0.196 118.826 119.070 -0.080 0.000 2.290 160 H HA -0.111 4.443 4.556 -0.003 0.000 0.298 160 H C 1.984 177.275 175.328 -0.061 0.000 1.087 160 H CA 2.813 58.828 56.048 -0.056 0.000 1.291 160 H CB -0.260 29.487 29.762 -0.026 0.000 1.369 160 H HN 0.101 nan 8.280 nan 0.000 0.492 161 T N 0.003 114.615 114.554 0.098 0.000 2.746 161 T HA -0.218 4.130 4.350 -0.003 0.000 0.267 161 T C 1.950 176.613 174.700 -0.063 0.000 1.039 161 T CA 1.434 63.545 62.100 0.018 0.000 1.142 161 T CB -0.359 68.451 68.868 -0.096 0.000 0.866 161 T HN 0.302 nan 8.240 nan 0.000 0.444 162 Q N 1.541 121.271 119.800 -0.116 0.000 2.077 162 Q HA -0.070 4.268 4.340 -0.003 0.000 0.206 162 Q C 2.304 178.268 176.000 -0.061 0.000 0.989 162 Q CA 2.086 57.834 55.803 -0.092 0.000 0.853 162 Q CB -0.803 27.875 28.738 -0.100 0.000 0.907 162 Q HN 0.538 nan 8.270 nan 0.000 0.418 163 A N -0.316 122.461 122.820 -0.073 0.000 1.969 163 A HA 0.059 4.377 4.320 -0.003 0.000 0.218 163 A C 2.141 179.722 177.584 -0.006 0.000 1.169 163 A CA 1.612 53.611 52.037 -0.064 0.000 0.635 163 A CB -0.804 18.123 19.000 -0.121 0.000 0.810 163 A HN 0.484 nan 8.150 nan 0.000 0.445 164 A N -0.527 122.273 122.820 -0.033 0.000 2.169 164 A HA 0.249 4.567 4.320 -0.003 0.000 0.212 164 A C 1.944 179.616 177.584 0.146 0.000 1.153 164 A CA 0.579 52.652 52.037 0.059 0.000 0.756 164 A CB -0.464 18.517 19.000 -0.032 0.000 0.813 164 A HN 0.450 nan 8.150 nan 0.000 0.471 165 L N -0.223 121.032 121.223 0.053 0.000 2.021 165 L HA -0.182 4.156 4.340 -0.003 0.000 0.215 165 L C -0.469 176.382 176.870 -0.031 0.000 1.074 165 L CA 1.769 56.621 54.840 0.019 0.000 0.760 165 L CB -1.656 40.394 42.059 -0.015 0.000 0.889 165 L HN 0.241 nan 8.230 nan 0.000 0.433 166 P HA -0.171 nan 4.420 nan 0.000 0.223 166 P C 0.594 177.618 177.300 -0.460 0.000 1.144 166 P CA 1.418 64.289 63.100 -0.382 0.000 0.783 166 P CB -0.044 31.265 31.700 -0.651 0.000 0.771 167 Y N -2.326 117.966 120.300 -0.014 0.000 2.467 167 Y HA 0.221 4.769 4.550 -0.004 0.000 0.250 167 Y C 1.893 177.820 175.900 0.044 0.000 1.155 167 Y CA -0.218 57.886 58.100 0.006 0.000 1.249 167 Y CB -0.713 37.733 38.460 -0.022 0.000 1.146 167 Y HN -0.179 nan 8.280 nan 0.000 0.524 168 L N -0.182 121.126 121.223 0.141 0.000 2.127 168 L HA -0.249 4.089 4.340 -0.003 0.000 0.211 168 L C 2.186 179.128 176.870 0.119 0.000 1.089 168 L CA 1.341 56.260 54.840 0.132 0.000 0.757 168 L CB -0.201 41.914 42.059 0.094 0.000 0.899 168 L HN 0.132 nan 8.230 nan 0.000 0.434 169 K N -0.581 119.873 120.400 0.090 0.000 2.098 169 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 169 K C 2.112 178.773 176.600 0.103 0.000 1.051 169 K CA 1.757 58.092 56.287 0.080 0.000 0.957 169 K CB -0.412 32.116 32.500 0.048 0.000 0.738 169 K HN 0.415 nan 8.250 nan 0.000 0.447 170 T N -2.001 112.629 114.554 0.127 0.000 3.065 170 T HA 0.144 4.492 4.350 -0.003 0.000 0.252 170 T C 0.701 175.507 174.700 0.177 0.000 1.099 170 T CA -0.212 61.974 62.100 0.144 0.000 1.063 170 T CB 0.216 69.175 68.868 0.151 0.000 0.948 170 T HN -0.207 nan 8.240 nan 0.000 0.506 171 V N 1.602 121.639 119.914 0.205 0.000 2.443 171 V HA 0.448 4.566 4.120 -0.003 0.000 0.293 171 V C -0.324 175.916 176.094 0.244 0.000 1.021 171 V CA -1.445 60.997 62.300 0.238 0.000 0.848 171 V CB 1.804 33.796 31.823 0.282 0.000 0.998 171 V HN 0.291 nan 8.190 nan 0.000 0.424 172 K N 5.466 125.997 120.400 0.218 0.000 2.218 172 K HA 0.594 4.912 4.320 -0.003 0.000 0.276 172 K C 0.028 176.780 176.600 0.252 0.000 1.022 172 K CA -0.620 55.792 56.287 0.208 0.000 0.946 172 K CB 0.885 33.487 32.500 0.171 0.000 1.000 172 K HN 0.855 nan 8.250 nan 0.000 0.468 173 R N 2.350 122.982 120.500 0.220 0.000 2.803 173 R HA 0.478 4.816 4.340 -0.003 0.000 0.276 173 R C -1.403 174.939 176.300 0.071 0.000 0.978 173 R CA -1.115 55.053 56.100 0.113 0.000 0.939 173 R CB 1.672 32.121 30.300 0.247 0.000 1.179 173 R HN 0.476 nan 8.270 nan 0.000 0.472 174 K N 2.515 122.911 120.400 -0.005 0.000 2.581 174 K HA 0.286 4.604 4.320 -0.003 0.000 0.249 174 K C -1.906 174.625 176.600 -0.114 0.000 0.966 174 K CA -0.818 55.463 56.287 -0.010 0.000 0.811 174 K CB 1.831 34.379 32.500 0.080 0.000 1.223 174 K HN 0.535 nan 8.250 nan 0.000 0.438 175 L N 4.809 125.924 121.223 -0.180 0.000 2.295 175 L HA 0.523 4.861 4.340 -0.003 0.000 0.285 175 L C -1.791 174.971 176.870 -0.179 0.000 1.035 175 L CA -0.104 54.676 54.840 -0.099 0.000 0.806 175 L CB 0.677 42.711 42.059 -0.042 0.000 1.214 175 L HN 0.546 nan 8.230 nan 0.000 0.426 176 Y N 3.272 123.642 120.300 0.116 0.000 2.409 176 Y HA 0.461 5.009 4.550 -0.004 0.000 0.343 176 Y C -0.217 175.765 175.900 0.136 0.000 0.973 176 Y CA -0.693 57.517 58.100 0.183 0.000 1.064 176 Y CB 1.503 40.080 38.460 0.195 0.000 1.207 176 Y HN 0.470 nan 8.280 nan 0.000 0.452 177 H N 1.576 120.831 119.070 0.308 0.000 2.640 177 H HA 0.158 4.712 4.556 -0.003 0.000 0.297 177 H C 0.157 175.537 175.328 0.087 0.000 1.073 177 H CA -0.033 56.126 56.048 0.184 0.000 1.305 177 H CB 1.896 31.749 29.762 0.152 0.000 1.404 177 H HN 0.714 nan 8.280 nan 0.000 0.459 178 S N 2.440 118.167 115.700 0.044 0.000 2.520 178 S HA 0.004 4.472 4.470 -0.003 0.000 0.219 178 S C 0.506 175.108 174.600 0.004 0.000 1.028 178 S CA -0.249 57.986 58.200 0.057 0.000 0.921 178 S CB 0.372 63.589 63.200 0.029 0.000 0.844 178 S HN 0.571 nan 8.310 nan 0.000 0.495 179 T N 2.037 116.539 114.554 -0.087 0.000 2.891 179 T HA 0.377 4.725 4.350 -0.003 0.000 0.296 179 T C 1.320 175.993 174.700 -0.044 0.000 1.025 179 T CA 1.089 63.129 62.100 -0.101 0.000 1.149 179 T CB 0.280 69.034 68.868 -0.190 0.000 1.007 179 T HN 0.740 nan 8.240 nan 0.000 0.528 180 G N 2.298 111.078 108.800 -0.033 0.000 2.241 180 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 180 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 180 G C 0.742 175.655 174.900 0.021 0.000 0.998 180 G CA 0.248 45.340 45.100 -0.012 0.000 0.621 180 G HN 0.660 nan 8.290 nan 0.000 0.519 181 L N 0.588 121.843 121.223 0.054 0.000 2.554 181 L HA 0.404 4.742 4.340 -0.003 0.000 0.225 181 L C 0.952 177.898 176.870 0.127 0.000 1.104 181 L CA 0.859 55.762 54.840 0.104 0.000 0.866 181 L CB -0.043 42.121 42.059 0.176 0.000 1.047 181 L HN 0.572 nan 8.230 nan 0.000 0.468 182 D N -4.013 116.426 120.400 0.066 0.000 3.010 182 D HA 0.045 4.683 4.640 -0.003 0.000 0.353 182 D C -0.418 175.887 176.300 0.008 0.000 1.415 182 D CA -0.607 53.414 54.000 0.035 0.000 0.864 182 D CB 0.087 40.895 40.800 0.013 0.000 1.445 182 D HN -0.330 nan 8.370 nan 0.000 0.516 183 D N -0.724 119.674 120.400 -0.004 0.000 2.328 183 D HA 0.179 4.817 4.640 -0.003 0.000 0.226 183 D C 0.365 176.666 176.300 0.001 0.000 1.066 183 D CA 0.425 54.423 54.000 -0.003 0.000 0.861 183 D CB 0.421 41.218 40.800 -0.006 0.000 0.912 183 D HN 0.372 nan 8.370 nan 0.000 0.521 184 V N -2.781 117.129 119.914 -0.007 0.000 3.046 184 V HA 0.426 4.544 4.120 -0.003 0.000 0.316 184 V C 0.603 176.671 176.094 -0.043 0.000 1.104 184 V CA -0.774 61.523 62.300 -0.005 0.000 1.006 184 V CB 2.537 34.356 31.823 -0.006 0.000 1.058 184 V HN -0.321 nan 8.190 nan 0.000 0.440 185 D N 0.437 120.796 120.400 -0.069 0.000 2.240 185 D HA 0.208 4.846 4.640 -0.003 0.000 0.206 185 D C -0.212 175.680 176.300 -0.681 0.000 0.963 185 D CA 1.667 55.473 54.000 -0.322 0.000 0.863 185 D CB 0.280 40.944 40.800 -0.227 0.000 0.973 185 D HN 0.519 nan 8.370 nan 0.000 0.501 186 F N -0.120 119.865 119.950 0.058 0.000 2.601 186 F HA 0.454 4.979 4.527 -0.003 0.000 0.309 186 F C -0.301 175.486 175.800 -0.022 0.000 1.089 186 F CA -0.969 57.035 58.000 0.007 0.000 0.940 186 F CB 1.808 40.791 39.000 -0.028 0.000 1.273 186 F HN -0.375 nan 8.300 nan 0.000 0.450 187 I N 1.931 122.604 120.570 0.172 0.000 2.362 187 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 187 I C -0.249 175.916 176.117 0.080 0.000 0.994 187 I CA -0.597 60.698 61.300 -0.008 0.000 1.158 187 I CB 1.893 39.761 38.000 -0.220 0.000 1.315 187 I HN 0.655 nan 8.210 nan 0.000 0.451 188 T N 2.678 117.226 114.554 -0.010 0.000 2.867 188 T HA 0.543 4.891 4.350 -0.003 0.000 0.282 188 T C -0.941 173.647 174.700 -0.188 0.000 1.000 188 T CA -0.646 61.421 62.100 -0.054 0.000 1.042 188 T CB 1.591 70.542 68.868 0.137 0.000 0.973 188 T HN 0.447 nan 8.240 nan 0.000 0.465 189 Y N 2.425 122.370 120.300 -0.592 0.000 2.421 189 Y HA 0.649 5.197 4.550 -0.003 0.000 0.339 189 Y C -2.231 173.172 175.900 -0.828 0.000 0.996 189 Y CA -1.924 55.923 58.100 -0.421 0.000 1.046 189 Y CB 1.466 39.979 38.460 0.090 0.000 1.226 189 Y HN 0.744 nan 8.280 nan 0.000 0.445 190 F N 3.130 122.703 119.950 -0.628 0.000 2.588 190 F HA 0.545 5.070 4.527 -0.003 0.000 0.310 190 F C -0.633 174.776 175.800 -0.653 0.000 1.082 190 F CA -0.948 56.763 58.000 -0.482 0.000 0.929 190 F CB 2.276 41.094 39.000 -0.303 0.000 1.254 190 F HN 0.384 nan 8.300 nan 0.000 0.455 191 E N 0.675 120.781 120.200 -0.157 0.000 2.222 191 E HA 0.650 4.998 4.350 -0.003 0.000 0.267 191 E C -1.029 175.607 176.600 0.061 0.000 0.884 191 E CA -0.821 55.551 56.400 -0.047 0.000 0.764 191 E CB 2.646 32.383 29.700 0.061 0.000 1.169 191 E HN 0.563 nan 8.360 nan 0.000 0.413 192 T N 1.031 115.636 114.554 0.086 0.000 2.885 192 T HA 0.122 4.470 4.350 -0.003 0.000 0.322 192 T C -0.326 174.502 174.700 0.213 0.000 1.387 192 T CA -0.533 61.651 62.100 0.141 0.000 1.041 192 T CB 1.342 70.292 68.868 0.138 0.000 1.287 192 T HN 0.360 nan 8.240 nan 0.000 0.491 193 E N 1.823 122.137 120.200 0.191 0.000 2.447 193 E HA 0.146 4.494 4.350 -0.003 0.000 0.195 193 E C 0.318 177.091 176.600 0.289 0.000 1.028 193 E CA 0.380 56.908 56.400 0.215 0.000 0.876 193 E CB 0.383 30.155 29.700 0.120 0.000 0.885 193 E HN 0.411 nan 8.360 nan 0.000 0.500 194 R N 1.059 121.689 120.500 0.217 0.000 2.402 194 R HA 0.340 4.678 4.340 -0.003 0.000 0.290 194 R C 1.126 177.492 176.300 0.110 0.000 1.321 194 R CA -0.157 56.036 56.100 0.155 0.000 1.283 194 R CB 0.701 31.081 30.300 0.133 0.000 1.111 194 R HN -0.023 nan 8.270 nan 0.000 0.578 195 L N 1.012 122.236 121.223 0.001 0.000 2.187 195 L HA -0.202 4.136 4.340 -0.003 0.000 0.213 195 L C 2.254 179.157 176.870 0.056 0.000 1.100 195 L CA 1.525 56.331 54.840 -0.058 0.000 0.765 195 L CB -0.082 41.787 42.059 -0.318 0.000 0.904 195 L HN 0.629 nan 8.230 nan 0.000 0.437 196 E N 0.036 120.263 120.200 0.044 0.000 2.150 196 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 196 E C 1.543 178.215 176.600 0.121 0.000 0.985 196 E CA 1.148 57.593 56.400 0.074 0.000 0.814 196 E CB 0.212 29.938 29.700 0.043 0.000 0.752 196 E HN 0.419 nan 8.360 nan 0.000 0.466 197 D N -0.150 120.331 120.400 0.134 0.000 2.117 197 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 197 D C 1.496 177.818 176.300 0.035 0.000 0.987 197 D CA 0.717 54.823 54.000 0.175 0.000 0.829 197 D CB -0.350 40.593 40.800 0.237 0.000 0.961 197 D HN 0.176 nan 8.370 nan 0.000 0.460 198 F N 0.979 120.881 119.950 -0.080 0.000 2.095 198 F HA -0.217 4.309 4.527 -0.003 0.000 0.298 198 F C 2.423 178.077 175.800 -0.243 0.000 1.104 198 F CA 1.843 59.722 58.000 -0.202 0.000 1.232 198 F CB -0.635 38.276 39.000 -0.148 0.000 0.987 198 F HN 0.050 nan 8.300 nan 0.000 0.475 199 H N 0.433 119.390 119.070 -0.189 0.000 2.289 199 H HA -0.224 4.330 4.556 -0.004 0.000 0.294 199 H C 2.064 177.177 175.328 -0.357 0.000 1.095 199 H CA 2.587 58.479 56.048 -0.259 0.000 1.256 199 H CB -0.640 29.054 29.762 -0.113 0.000 1.359 199 H HN 0.197 nan 8.280 nan 0.000 0.487 200 N N 0.155 118.639 118.700 -0.360 0.000 2.223 200 N HA -0.128 4.610 4.740 -0.003 0.000 0.185 200 N C 2.071 177.177 175.510 -0.674 0.000 1.016 200 N CA 1.139 53.959 53.050 -0.383 0.000 0.863 200 N CB -0.480 37.995 38.487 -0.021 0.000 0.983 200 N HN 0.419 nan 8.380 nan 0.000 0.429 201 L N 0.685 121.256 121.223 -1.087 0.000 2.027 201 L HA -0.050 4.288 4.340 -0.003 0.000 0.206 201 L C 1.906 178.249 176.870 -0.879 0.000 1.074 201 L CA 1.349 55.374 54.840 -1.358 0.000 0.745 201 L CB -0.607 40.654 42.059 -1.331 0.000 0.898 201 L HN -0.114 nan 8.230 nan 0.000 0.433 202 V N 0.085 119.459 119.914 -0.901 0.000 2.358 202 V HA -0.237 3.880 4.120 -0.003 0.000 0.246 202 V C 2.824 178.548 176.094 -0.617 0.000 1.047 202 V CA 1.831 63.702 62.300 -0.716 0.000 1.035 202 V CB -0.840 30.580 31.823 -0.672 0.000 0.658 202 V HN 0.527 nan 8.190 nan 0.000 0.452 203 R N 1.386 121.500 120.500 -0.644 0.000 2.091 203 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 203 R C 2.135 178.172 176.300 -0.438 0.000 1.136 203 R CA 2.104 57.883 56.100 -0.536 0.000 0.959 203 R CB -1.048 28.942 30.300 -0.518 0.000 0.856 203 R HN 0.441 nan 8.270 nan 0.000 0.437 204 A N 0.276 122.855 122.820 -0.400 0.000 1.902 204 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 204 A C 2.285 179.680 177.584 -0.315 0.000 1.181 204 A CA 1.547 53.416 52.037 -0.281 0.000 0.623 204 A CB -0.575 18.323 19.000 -0.171 0.000 0.818 204 A HN 0.369 nan 8.150 nan 0.000 0.443 205 L N -0.882 120.102 121.223 -0.398 0.000 2.217 205 L HA -0.179 4.159 4.340 -0.003 0.000 0.211 205 L C 2.659 179.260 176.870 -0.448 0.000 1.107 205 L CA 0.925 55.541 54.840 -0.373 0.000 0.783 205 L CB -0.460 41.369 42.059 -0.383 0.000 0.919 205 L HN 0.475 nan 8.230 nan 0.000 0.442 206 Q N -0.457 118.926 119.800 -0.695 0.000 2.291 206 Q HA -0.239 4.099 4.340 -0.003 0.000 0.206 206 Q C 2.151 177.749 176.000 -0.671 0.000 0.976 206 Q CA 1.010 56.097 55.803 -1.193 0.000 0.875 206 Q CB -0.055 27.995 28.738 -1.148 0.000 0.927 206 Q HN 0.408 nan 8.270 nan 0.000 0.450 207 Q N 1.028 120.599 119.800 -0.382 0.000 2.331 207 Q HA -0.027 4.311 4.340 -0.003 0.000 0.203 207 Q C 0.509 176.440 176.000 -0.116 0.000 0.944 207 Q CA 0.428 56.103 55.803 -0.214 0.000 0.892 207 Q CB 0.284 28.915 28.738 -0.177 0.000 0.983 207 Q HN 0.282 nan 8.270 nan 0.000 0.482 208 V N -0.818 119.037 119.914 -0.099 0.000 2.834 208 V HA 0.189 4.307 4.120 -0.003 0.000 0.301 208 V C 1.268 177.401 176.094 0.066 0.000 1.066 208 V CA -0.485 61.808 62.300 -0.012 0.000 1.052 208 V CB 1.036 32.858 31.823 -0.003 0.000 1.021 208 V HN 0.021 nan 8.190 nan 0.000 0.480 209 K N 0.820 121.270 120.400 0.083 0.000 2.063 209 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 209 K C 2.075 178.800 176.600 0.208 0.000 1.048 209 K CA 1.913 58.277 56.287 0.128 0.000 0.928 209 K CB -0.150 32.432 32.500 0.136 0.000 0.713 209 K HN 0.945 nan 8.250 nan 0.000 0.442 210 E N 0.767 121.093 120.200 0.210 0.000 2.171 210 E HA -0.236 4.112 4.350 -0.003 0.000 0.197 210 E C 1.810 178.439 176.600 0.048 0.000 0.997 210 E CA 1.124 57.610 56.400 0.143 0.000 0.810 210 E CB -0.170 29.552 29.700 0.037 0.000 0.738 210 E HN 0.237 nan 8.360 nan 0.000 0.467 211 F N 2.632 122.545 119.950 -0.061 0.000 2.065 211 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 211 F C 2.610 178.322 175.800 -0.145 0.000 1.112 211 F CA 2.594 60.511 58.000 -0.139 0.000 1.212 211 F CB -0.456 38.432 39.000 -0.187 0.000 0.975 211 F HN 0.044 nan 8.300 nan 0.000 0.476 212 R N -0.689 119.758 120.500 -0.088 0.000 2.249 212 R HA -0.189 4.149 4.340 -0.003 0.000 0.230 212 R C 1.254 177.330 176.300 -0.374 0.000 1.121 212 R CA 1.944 57.889 56.100 -0.260 0.000 0.997 212 R CB -1.221 28.969 30.300 -0.183 0.000 0.867 212 R HN 0.409 nan 8.270 nan 0.000 0.465 213 H N 0.489 119.438 119.070 -0.201 0.000 2.536 213 H HA 0.185 4.739 4.556 -0.003 0.000 0.276 213 H C -0.394 174.772 175.328 -0.271 0.000 1.019 213 H CA -0.108 55.830 56.048 -0.183 0.000 1.159 213 H CB 0.102 29.790 29.762 -0.123 0.000 1.373 213 H HN 0.201 nan 8.280 nan 0.000 0.584 214 N N 1.324 119.870 118.700 -0.257 0.000 2.469 214 N HA 0.020 4.758 4.740 -0.003 0.000 0.239 214 N C 1.493 176.922 175.510 -0.134 0.000 1.053 214 N CA -0.042 52.889 53.050 -0.197 0.000 0.937 214 N CB 1.241 39.577 38.487 -0.251 0.000 1.163 214 N HN 0.338 nan 8.380 nan 0.000 0.509 215 R N 2.217 122.693 120.500 -0.041 0.000 2.120 215 R HA -0.001 4.337 4.340 -0.003 0.000 0.234 215 R C 0.255 176.560 176.300 0.008 0.000 1.123 215 R CA 1.184 57.278 56.100 -0.010 0.000 0.975 215 R CB 0.400 30.724 30.300 0.040 0.000 0.866 215 R HN 0.443 nan 8.270 nan 0.000 0.446 216 R N -0.517 120.013 120.500 0.050 0.000 2.584 216 R HA 0.204 4.542 4.340 -0.003 0.000 0.276 216 R C -2.178 174.238 176.300 0.193 0.000 1.046 216 R CA -0.607 55.553 56.100 0.101 0.000 0.906 216 R CB 1.209 31.549 30.300 0.066 0.000 1.215 216 R HN 0.068 nan 8.270 nan 0.000 0.449 217 F N 4.582 124.577 119.950 0.075 0.000 2.671 217 F HA 0.498 5.024 4.527 -0.003 0.000 0.332 217 F C 0.251 176.120 175.800 0.115 0.000 1.189 217 F CA 0.935 58.973 58.000 0.064 0.000 0.988 217 F CB 1.595 40.595 39.000 0.001 0.000 1.258 217 F HN 0.922 nan 8.300 nan 0.000 0.471 218 G N 4.242 112.921 108.800 -0.201 0.000 2.498 218 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.251 218 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.251 218 G C -0.356 174.553 174.900 0.014 0.000 1.170 218 G CA -0.033 44.968 45.100 -0.165 0.000 0.944 218 G HN 1.372 nan 8.290 nan 0.000 0.567 219 H N 0.161 119.221 119.070 -0.017 0.000 2.702 219 H HA -0.114 4.440 4.556 -0.004 0.000 0.328 219 H C -1.944 173.363 175.328 -0.034 0.000 1.111 219 H CA 1.293 57.336 56.048 -0.009 0.000 1.109 219 H CB -1.852 27.913 29.762 0.006 0.000 1.606 219 H HN 0.738 nan 8.280 nan 0.000 0.399 220 P HA 0.242 nan 4.420 nan 0.000 0.287 220 P C -0.129 177.116 177.300 -0.091 0.000 1.279 220 P CA -0.514 62.559 63.100 -0.045 0.000 0.867 220 P CB 1.464 33.148 31.700 -0.028 0.000 1.127 221 T N 2.372 116.864 114.554 -0.103 0.000 2.727 221 T HA 0.354 4.702 4.350 -0.003 0.000 0.298 221 T C 0.301 174.972 174.700 -0.049 0.000 0.942 221 T CA -0.232 61.818 62.100 -0.083 0.000 0.997 221 T CB -0.299 68.537 68.868 -0.053 0.000 0.917 221 T HN 0.179 nan 8.240 nan 0.000 0.487 222 L N 4.440 125.630 121.223 -0.055 0.000 2.276 222 L HA 0.582 4.920 4.340 -0.003 0.000 0.286 222 L C -0.362 176.492 176.870 -0.026 0.000 1.061 222 L CA -0.924 53.895 54.840 -0.035 0.000 0.807 222 L CB 0.931 42.962 42.059 -0.046 0.000 1.177 222 L HN 0.375 nan 8.230 nan 0.000 0.429 223 L N 3.089 124.314 121.223 0.003 0.000 2.356 223 L HA 0.933 5.271 4.340 -0.003 0.000 0.277 223 L C -0.135 176.782 176.870 0.079 0.000 0.996 223 L CA 0.237 55.089 54.840 0.019 0.000 0.822 223 L CB 1.676 43.741 42.059 0.010 0.000 1.256 223 L HN 0.580 nan 8.230 nan 0.000 0.413 224 G N 1.460 110.339 108.800 0.130 0.000 2.727 224 G HA2 0.630 4.588 3.960 -0.003 0.000 0.289 224 G HA3 0.630 4.588 3.960 -0.003 0.000 0.289 224 G C -1.402 173.654 174.900 0.261 0.000 1.418 224 G CA -0.172 45.048 45.100 0.200 0.000 0.818 224 G HN 0.646 nan 8.290 nan 0.000 0.486 225 T N -1.761 112.929 114.554 0.226 0.000 2.807 225 T HA 0.613 4.961 4.350 -0.003 0.000 0.279 225 T C 0.052 174.844 174.700 0.153 0.000 0.993 225 T CA -0.534 61.646 62.100 0.133 0.000 0.970 225 T CB 1.688 70.562 68.868 0.009 0.000 0.950 225 T HN 0.595 nan 8.240 nan 0.000 0.441 226 M N 3.387 123.051 119.600 0.108 0.000 2.200 226 M HA 0.461 4.939 4.480 -0.003 0.000 0.355 226 M C -0.120 176.121 176.300 -0.099 0.000 1.283 226 M CA 0.338 55.591 55.300 -0.079 0.000 1.124 226 M CB 0.425 33.011 32.600 -0.024 0.000 1.625 226 M HN 0.937 nan 8.290 nan 0.000 0.463 227 S N 5.397 121.010 115.700 -0.145 0.000 2.547 227 S HA 0.674 5.142 4.470 -0.003 0.000 0.270 227 S C -2.931 171.634 174.600 -0.058 0.000 1.150 227 S CA -1.196 56.965 58.200 -0.065 0.000 0.850 227 S CB 1.625 64.819 63.200 -0.011 0.000 1.118 227 S HN 0.509 nan 8.310 nan 0.000 0.461 228 P HA 0.104 nan 4.420 nan 0.000 0.264 228 P C 1.003 178.320 177.300 0.028 0.000 1.183 228 P CA -0.340 62.758 63.100 -0.004 0.000 0.763 228 P CB 0.348 32.053 31.700 0.007 0.000 0.807 229 L N 3.598 124.848 121.223 0.045 0.000 2.021 229 L HA -0.249 4.089 4.340 -0.003 0.000 0.215 229 L C 1.563 178.497 176.870 0.107 0.000 1.074 229 L CA 2.109 57.008 54.840 0.098 0.000 0.760 229 L CB -1.065 41.063 42.059 0.115 0.000 0.889 229 L HN 0.323 nan 8.230 nan 0.000 0.433 230 D N -0.409 120.042 120.400 0.085 0.000 2.123 230 D HA -0.200 4.438 4.640 -0.003 0.000 0.196 230 D C 2.105 178.462 176.300 0.096 0.000 0.992 230 D CA 1.536 55.590 54.000 0.091 0.000 0.833 230 D CB -0.009 40.832 40.800 0.069 0.000 0.954 230 D HN 0.578 nan 8.370 nan 0.000 0.455 231 E N -0.032 120.214 120.200 0.077 0.000 2.106 231 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 231 E C 2.359 179.017 176.600 0.097 0.000 0.984 231 E CA 0.385 56.828 56.400 0.072 0.000 0.806 231 E CB 0.079 29.807 29.700 0.047 0.000 0.750 231 E HN 0.350 nan 8.360 nan 0.000 0.458 232 I N 1.008 121.650 120.570 0.119 0.000 2.202 232 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 232 I C 2.345 178.621 176.117 0.265 0.000 1.091 232 I CA 0.957 62.361 61.300 0.172 0.000 1.368 232 I CB -0.187 37.917 38.000 0.173 0.000 1.058 232 I HN 0.091 nan 8.210 nan 0.000 0.410 233 L N 0.853 122.222 121.223 0.244 0.000 2.201 233 L HA -0.191 4.147 4.340 -0.003 0.000 0.212 233 L C 2.644 179.695 176.870 0.301 0.000 1.105 233 L CA 1.357 56.377 54.840 0.300 0.000 0.775 233 L CB -0.734 41.446 42.059 0.202 0.000 0.913 233 L HN 0.423 nan 8.230 nan 0.000 0.440 234 E N 0.779 121.099 120.200 0.201 0.000 2.204 234 E HA -0.255 4.093 4.350 -0.003 0.000 0.195 234 E C 1.877 178.572 176.600 0.158 0.000 0.990 234 E CA 0.995 57.494 56.400 0.165 0.000 0.821 234 E CB -0.154 29.613 29.700 0.111 0.000 0.750 234 E HN 0.429 nan 8.360 nan 0.000 0.477 235 K N -0.032 120.432 120.400 0.107 0.000 2.103 235 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 235 K C 1.616 178.232 176.600 0.027 0.000 1.048 235 K CA 1.704 57.977 56.287 -0.024 0.000 0.930 235 K CB -0.217 32.145 32.500 -0.230 0.000 0.716 235 K HN 0.170 nan 8.250 nan 0.000 0.444 236 F N -0.024 120.109 119.950 0.305 0.000 2.615 236 F HA 0.068 4.593 4.527 -0.003 0.000 0.297 236 F C 2.031 178.091 175.800 0.433 0.000 1.124 236 F CA 0.397 58.617 58.000 0.368 0.000 1.451 236 F CB -0.033 39.016 39.000 0.081 0.000 1.103 236 F HN -0.033 nan 8.300 nan 0.000 0.569 237 A N -0.955 122.127 122.820 0.437 0.000 2.251 237 A HA 0.083 4.401 4.320 -0.003 0.000 0.209 237 A C 1.337 179.051 177.584 0.216 0.000 1.187 237 A CA 0.018 52.227 52.037 0.286 0.000 0.823 237 A CB -0.287 18.845 19.000 0.220 0.000 0.846 237 A HN 0.072 nan 8.150 nan 0.000 0.486 238 Q N 0.000 119.960 119.800 0.266 0.000 2.315 238 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 238 Q CA 0.000 55.924 55.803 0.202 0.000 1.022 238 Q CB 0.000 28.831 28.738 0.155 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481