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 5pgm_1_H DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.344 177.300 0.073 0.000 1.155 1 P CA 0.000 63.130 63.100 0.049 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 K N 0.752 121.196 120.400 0.074 0.000 2.443 2 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 2 K C -1.812 174.839 176.600 0.085 0.000 0.933 2 K CA -0.766 55.570 56.287 0.081 0.000 0.792 2 K CB 2.002 34.544 32.500 0.070 0.000 1.185 2 K HN 0.469 nan 8.250 nan 0.000 0.425 3 L N 4.196 125.480 121.223 0.102 0.000 2.408 3 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 3 L C -1.785 175.137 176.870 0.088 0.000 0.986 3 L CA -0.575 54.333 54.840 0.112 0.000 0.820 3 L CB 2.202 44.349 42.059 0.147 0.000 1.303 3 L HN 0.383 nan 8.230 nan 0.000 0.411 4 V N 4.719 124.672 119.914 0.064 0.000 2.487 4 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 4 V C -0.311 175.810 176.094 0.046 0.000 1.028 4 V CA -0.695 61.622 62.300 0.028 0.000 0.860 4 V CB 1.394 33.218 31.823 0.002 0.000 0.991 4 V HN 0.629 nan 8.190 nan 0.000 0.427 5 L N 4.557 125.807 121.223 0.044 0.000 2.307 5 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 5 L C -0.757 176.137 176.870 0.040 0.000 1.023 5 L CA -0.792 54.074 54.840 0.043 0.000 0.810 5 L CB 1.985 44.076 42.059 0.053 0.000 1.231 5 L HN 0.420 nan 8.230 nan 0.000 0.423 6 V N 3.638 123.571 119.914 0.031 0.000 2.443 6 V HA 0.388 4.508 4.120 -0.000 0.000 0.293 6 V C -0.083 176.013 176.094 0.003 0.000 1.021 6 V CA -0.607 61.710 62.300 0.028 0.000 0.848 6 V CB 1.921 33.757 31.823 0.022 0.000 0.998 6 V HN 0.706 nan 8.190 nan 0.000 0.424 7 R N 3.347 123.844 120.500 -0.005 0.000 2.297 7 R HA 0.418 4.758 4.340 -0.000 0.000 0.308 7 R C 0.037 176.282 176.300 -0.092 0.000 1.029 7 R CA -0.589 55.457 56.100 -0.090 0.000 0.929 7 R CB 0.767 31.013 30.300 -0.090 0.000 1.046 7 R HN 0.983 nan 8.270 nan 0.000 0.461 8 H N 1.423 120.459 119.070 -0.056 0.000 2.757 8 H HA 0.343 4.899 4.556 -0.000 0.000 0.370 8 H C 0.510 175.842 175.328 0.006 0.000 1.172 8 H CA -0.116 55.910 56.048 -0.037 0.000 1.426 8 H CB 0.547 30.266 29.762 -0.072 0.000 1.438 8 H HN 0.703 nan 8.280 nan 0.000 0.612 9 G N 0.543 109.451 108.800 0.180 0.000 2.535 9 G HA2 0.239 4.199 3.960 -0.000 0.000 0.282 9 G HA3 0.239 4.199 3.960 -0.000 0.000 0.282 9 G C -0.702 174.334 174.900 0.228 0.000 1.350 9 G CA -0.796 44.381 45.100 0.129 0.000 1.039 9 G HN 1.005 nan 8.290 nan 0.000 0.509 10 Q N -0.839 119.049 119.800 0.147 0.000 2.395 10 Q HA 0.362 4.702 4.340 -0.000 0.000 0.271 10 Q C 0.275 176.365 176.000 0.149 0.000 1.026 10 Q CA -0.067 55.833 55.803 0.161 0.000 0.900 10 Q CB 0.650 29.456 28.738 0.112 0.000 1.266 10 Q HN 0.483 nan 8.270 nan 0.000 0.430 11 S N 1.309 117.105 115.700 0.161 0.000 2.693 11 S HA 0.132 4.602 4.470 -0.000 0.000 0.276 11 S C 0.605 175.280 174.600 0.125 0.000 1.192 11 S CA -0.488 57.773 58.200 0.102 0.000 0.994 11 S CB 1.327 64.580 63.200 0.088 0.000 1.012 11 S HN 0.797 nan 8.310 nan 0.000 0.550 12 E N -0.134 120.130 120.200 0.106 0.000 2.160 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 12 E C 1.039 177.829 176.600 0.316 0.000 0.991 12 E CA 1.405 57.904 56.400 0.165 0.000 0.810 12 E CB -0.153 29.633 29.700 0.144 0.000 0.742 12 E HN 0.776 nan 8.360 nan 0.000 0.466 13 W N 1.363 122.672 121.300 0.016 0.000 2.476 13 W HA -0.020 4.640 4.660 -0.001 0.000 0.281 13 W C 2.078 178.589 176.519 -0.014 0.000 1.230 13 W CA 0.148 57.491 57.345 -0.005 0.000 1.287 13 W CB -0.810 28.648 29.460 -0.004 0.000 1.108 13 W HN 0.102 nan 8.180 nan 0.000 0.567 14 N N 0.972 119.818 118.700 0.244 0.000 2.120 14 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 14 N C 1.428 176.980 175.510 0.069 0.000 1.024 14 N CA 1.674 54.805 53.050 0.135 0.000 0.852 14 N CB -0.209 38.364 38.487 0.143 0.000 1.003 14 N HN 0.279 nan 8.380 nan 0.000 0.424 15 E N 0.281 120.531 120.200 0.084 0.000 2.118 15 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 15 E C 1.198 177.805 176.600 0.012 0.000 0.992 15 E CA 0.983 57.412 56.400 0.048 0.000 0.804 15 E CB 0.010 29.747 29.700 0.062 0.000 0.741 15 E HN 0.403 nan 8.360 nan 0.000 0.458 16 K N 0.452 120.855 120.400 0.005 0.000 2.458 16 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 16 K C 0.058 176.570 176.600 -0.148 0.000 1.024 16 K CA -0.091 56.153 56.287 -0.072 0.000 1.108 16 K CB -0.059 32.374 32.500 -0.112 0.000 0.846 16 K HN 0.144 nan 8.250 nan 0.000 0.518 17 N N 1.317 119.943 118.700 -0.124 0.000 2.740 17 N HA -0.182 4.557 4.740 -0.000 0.000 0.248 17 N C -1.206 174.112 175.510 -0.320 0.000 1.062 17 N CA 0.057 52.993 53.050 -0.190 0.000 0.704 17 N CB -0.686 37.697 38.487 -0.174 0.000 0.968 17 N HN 0.173 nan 8.380 nan 0.000 0.547 18 L N 1.042 122.067 121.223 -0.330 0.000 2.329 18 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 18 L C 0.153 176.890 176.870 -0.222 0.000 1.014 18 L CA -0.857 53.701 54.840 -0.469 0.000 0.814 18 L CB 0.920 42.401 42.059 -0.963 0.000 1.257 18 L HN -0.097 nan 8.230 nan 0.000 0.424 19 F N 1.214 121.039 119.950 -0.208 0.000 2.543 19 F HA 0.098 4.625 4.527 -0.001 0.000 0.375 19 F C 1.444 177.296 175.800 0.088 0.000 1.075 19 F CA 0.184 58.053 58.000 -0.219 0.000 1.225 19 F CB 0.830 39.499 39.000 -0.553 0.000 1.099 19 F HN 0.523 nan 8.300 nan 0.000 0.561 20 T N 1.260 116.075 114.554 0.435 0.000 3.031 20 T HA 0.332 4.682 4.350 -0.000 0.000 0.236 20 T C 1.653 176.548 174.700 0.325 0.000 1.005 20 T CA 0.613 62.980 62.100 0.445 0.000 1.230 20 T CB -0.774 68.293 68.868 0.331 0.000 0.913 20 T HN 0.900 nan 8.240 nan 0.000 0.419 21 G N 0.962 109.984 108.800 0.371 0.000 2.574 21 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.301 21 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.301 21 G C 0.399 175.452 174.900 0.255 0.000 1.166 21 G CA 0.510 45.782 45.100 0.287 0.000 0.971 21 G HN 0.469 nan 8.290 nan 0.000 0.542 22 W N 1.592 122.782 121.300 -0.183 0.000 3.290 22 W HA 0.532 5.191 4.660 -0.001 0.000 0.287 22 W C 1.109 177.591 176.519 -0.061 0.000 1.288 22 W CA -0.065 57.208 57.345 -0.120 0.000 1.725 22 W CB -0.529 28.862 29.460 -0.115 0.000 1.103 22 W HN 0.345 nan 8.180 nan 0.000 0.670 23 V N 1.645 121.626 119.914 0.112 0.000 2.585 23 V HA -0.105 4.015 4.120 -0.000 0.000 0.296 23 V C 0.477 176.494 176.094 -0.127 0.000 1.035 23 V CA -0.123 62.171 62.300 -0.010 0.000 1.084 23 V CB 0.675 32.417 31.823 -0.135 0.000 0.953 23 V HN -0.162 nan 8.190 nan 0.000 0.483 24 D N 4.461 124.794 120.400 -0.111 0.000 2.671 24 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 24 D C -0.016 176.149 176.300 -0.225 0.000 1.102 24 D CA 0.071 53.992 54.000 -0.131 0.000 1.044 24 D CB -0.041 40.713 40.800 -0.077 0.000 1.113 24 D HN 0.316 nan 8.370 nan 0.000 0.480 25 V N 2.322 122.037 119.914 -0.332 0.000 2.686 25 V HA 0.098 4.217 4.120 -0.000 0.000 0.295 25 V C 0.978 176.932 176.094 -0.233 0.000 1.055 25 V CA -0.585 61.459 62.300 -0.428 0.000 1.050 25 V CB 1.299 32.710 31.823 -0.686 0.000 0.984 25 V HN 0.252 nan 8.190 nan 0.000 0.482 26 K N 2.351 122.642 120.400 -0.181 0.000 2.295 26 K HA 0.281 4.601 4.320 -0.000 0.000 0.270 26 K C -0.401 176.154 176.600 -0.075 0.000 1.011 26 K CA -0.676 55.549 56.287 -0.103 0.000 0.953 26 K CB 0.765 33.227 32.500 -0.063 0.000 0.956 26 K HN 0.445 nan 8.250 nan 0.000 0.477 27 L N 2.693 123.878 121.223 -0.064 0.000 2.461 27 L HA 0.043 4.382 4.340 -0.000 0.000 0.272 27 L C -0.009 176.865 176.870 0.006 0.000 1.197 27 L CA 0.683 55.504 54.840 -0.032 0.000 0.836 27 L CB 0.970 43.007 42.059 -0.036 0.000 1.105 27 L HN 0.760 nan 8.230 nan 0.000 0.477 28 S N 3.206 118.926 115.700 0.034 0.000 2.632 28 S HA 0.517 4.987 4.470 -0.000 0.000 0.267 28 S C 1.301 175.921 174.600 0.033 0.000 1.276 28 S CA -0.252 57.973 58.200 0.041 0.000 0.998 28 S CB 1.026 64.260 63.200 0.057 0.000 0.953 28 S HN 0.927 nan 8.310 nan 0.000 0.547 29 A N 1.963 124.802 122.820 0.030 0.000 1.915 29 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 29 A C 2.155 179.755 177.584 0.027 0.000 1.198 29 A CA 2.345 54.397 52.037 0.025 0.000 0.647 29 A CB -1.214 17.800 19.000 0.024 0.000 0.825 29 A HN 1.046 nan 8.150 nan 0.000 0.456 30 K N -0.746 119.672 120.400 0.031 0.000 2.217 30 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 30 K C 1.876 178.498 176.600 0.037 0.000 1.051 30 K CA 1.351 57.656 56.287 0.031 0.000 0.952 30 K CB -0.673 31.846 32.500 0.031 0.000 0.736 30 K HN 0.259 nan 8.250 nan 0.000 0.453 31 G N 1.441 110.268 108.800 0.046 0.000 2.422 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 31 G C 1.367 176.293 174.900 0.043 0.000 1.146 31 G CA 0.547 45.682 45.100 0.058 0.000 0.769 31 G HN 0.425 nan 8.290 nan 0.000 0.547 32 Q N -0.182 119.636 119.800 0.030 0.000 2.124 32 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 32 Q C 2.621 178.634 176.000 0.022 0.000 0.977 32 Q CA 1.356 57.172 55.803 0.022 0.000 0.850 32 Q CB -0.182 28.566 28.738 0.016 0.000 0.901 32 Q HN 0.584 nan 8.270 nan 0.000 0.429 33 Q N 0.477 120.291 119.800 0.023 0.000 2.187 33 Q HA -0.105 4.234 4.340 -0.000 0.000 0.199 33 Q C 1.753 177.766 176.000 0.022 0.000 0.957 33 Q CA 0.844 56.660 55.803 0.021 0.000 0.857 33 Q CB 0.199 28.948 28.738 0.019 0.000 0.929 33 Q HN 0.423 nan 8.270 nan 0.000 0.453 34 E N 0.746 120.962 120.200 0.026 0.000 2.107 34 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 34 E C 2.016 178.633 176.600 0.028 0.000 0.982 34 E CA 0.784 57.200 56.400 0.026 0.000 0.809 34 E CB -0.104 29.615 29.700 0.032 0.000 0.756 34 E HN 0.328 nan 8.360 nan 0.000 0.459 35 A N 1.953 124.791 122.820 0.030 0.000 1.883 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 35 A C 2.467 180.063 177.584 0.020 0.000 1.186 35 A CA 1.885 53.938 52.037 0.027 0.000 0.624 35 A CB -0.760 18.254 19.000 0.023 0.000 0.822 35 A HN 0.294 nan 8.150 nan 0.000 0.444 36 A N -0.239 122.593 122.820 0.019 0.000 1.883 36 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 36 A C 2.195 179.790 177.584 0.019 0.000 1.186 36 A CA 2.357 54.405 52.037 0.018 0.000 0.624 36 A CB -0.478 18.532 19.000 0.018 0.000 0.822 36 A HN 0.491 nan 8.150 nan 0.000 0.444 37 R N 0.168 120.679 120.500 0.019 0.000 2.096 37 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 37 R C 2.076 178.389 176.300 0.020 0.000 1.127 37 R CA 1.855 57.966 56.100 0.019 0.000 0.968 37 R CB -0.856 29.455 30.300 0.017 0.000 0.861 37 R HN 0.398 nan 8.270 nan 0.000 0.440 38 A N -0.391 122.442 122.820 0.022 0.000 1.902 38 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 38 A C 2.379 179.973 177.584 0.016 0.000 1.181 38 A CA 1.640 53.691 52.037 0.023 0.000 0.623 38 A CB -1.359 17.656 19.000 0.025 0.000 0.818 38 A HN 0.524 nan 8.150 nan 0.000 0.443 39 G N -0.205 108.604 108.800 0.015 0.000 2.421 39 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 39 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 39 G C 1.325 176.234 174.900 0.016 0.000 1.171 39 G CA 0.944 46.051 45.100 0.013 0.000 0.775 39 G HN 0.511 nan 8.290 nan 0.000 0.543 40 E N 0.337 120.549 120.200 0.020 0.000 2.118 40 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 40 E C 2.509 179.120 176.600 0.017 0.000 0.992 40 E CA 0.540 56.954 56.400 0.022 0.000 0.804 40 E CB -0.415 29.298 29.700 0.022 0.000 0.741 40 E HN 0.290 nan 8.360 nan 0.000 0.458 41 L N 0.618 121.850 121.223 0.015 0.000 2.093 41 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 41 L C 2.389 179.254 176.870 -0.007 0.000 1.085 41 L CA 1.105 55.953 54.840 0.013 0.000 0.755 41 L CB -0.889 41.185 42.059 0.025 0.000 0.904 41 L HN 0.098 nan 8.230 nan 0.000 0.435 42 L N -0.669 120.545 121.223 -0.015 0.000 1.994 42 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 42 L C 2.599 179.411 176.870 -0.098 0.000 1.071 42 L CA 1.648 56.455 54.840 -0.055 0.000 0.745 42 L CB -0.573 41.464 42.059 -0.037 0.000 0.892 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 K N 0.495 120.881 120.400 -0.023 0.000 2.032 43 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 43 K C 2.056 178.662 176.600 0.011 0.000 1.048 43 K CA 2.061 58.367 56.287 0.032 0.000 0.927 43 K CB -0.161 32.386 32.500 0.078 0.000 0.712 43 K HN 0.287 nan 8.250 nan 0.000 0.441 44 E N 0.236 120.439 120.200 0.005 0.000 2.077 44 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 44 E C 1.208 177.800 176.600 -0.014 0.000 0.989 44 E CA 1.067 57.473 56.400 0.009 0.000 0.800 44 E CB 0.232 29.939 29.700 0.013 0.000 0.746 44 E HN 0.137 nan 8.360 nan 0.000 0.452 45 K N 0.579 120.951 120.400 -0.047 0.000 2.417 45 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 45 K C -0.184 176.337 176.600 -0.131 0.000 1.023 45 K CA 0.137 56.393 56.287 -0.053 0.000 1.122 45 K CB 0.330 32.823 32.500 -0.012 0.000 0.850 45 K HN 0.131 nan 8.250 nan 0.000 0.521 46 K N 0.323 120.569 120.400 -0.256 0.000 3.150 46 K HA -0.127 4.193 4.320 -0.000 0.000 0.267 46 K C -0.759 175.342 176.600 -0.831 0.000 1.028 46 K CA 0.179 56.105 56.287 -0.602 0.000 0.753 46 K CB -1.800 30.622 32.500 -0.129 0.000 1.288 46 K HN -0.109 nan 8.250 nan 0.000 0.473 47 V N 2.136 121.622 119.914 -0.714 0.000 2.313 47 V HA 0.258 4.378 4.120 -0.000 0.000 0.278 47 V C -0.570 175.256 176.094 -0.446 0.000 1.017 47 V CA -0.510 61.550 62.300 -0.400 0.000 0.823 47 V CB 0.281 32.006 31.823 -0.164 0.000 1.010 47 V HN 0.167 nan 8.190 nan 0.000 0.443 48 Y N 5.771 126.086 120.300 0.025 0.000 2.478 48 Y HA 0.480 5.029 4.550 -0.000 0.000 0.329 48 Y C -2.231 173.656 175.900 -0.021 0.000 0.967 48 Y CA -3.479 54.624 58.100 0.004 0.000 1.255 48 Y CB 0.756 39.235 38.460 0.032 0.000 1.103 48 Y HN 0.479 nan 8.280 nan 0.000 0.497 49 P HA 0.045 nan 4.420 nan 0.000 0.268 49 P C 0.150 177.410 177.300 -0.066 0.000 1.205 49 P CA 0.165 63.258 63.100 -0.011 0.000 0.771 49 P CB 1.200 32.868 31.700 -0.054 0.000 0.858 50 D N 0.488 120.866 120.400 -0.037 0.000 2.355 50 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 50 D C 0.165 176.407 176.300 -0.097 0.000 1.010 50 D CA 0.739 54.709 54.000 -0.050 0.000 0.875 50 D CB 0.726 41.547 40.800 0.034 0.000 0.966 50 D HN 0.111 nan 8.370 nan 0.000 0.512 51 V N 0.824 120.683 119.914 -0.093 0.000 3.077 51 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 51 V C -2.057 173.950 176.094 -0.145 0.000 1.276 51 V CA -0.937 61.281 62.300 -0.137 0.000 0.993 51 V CB 2.655 34.411 31.823 -0.112 0.000 1.076 51 V HN -0.085 nan 8.190 nan 0.000 0.434 52 L N 5.820 126.903 121.223 -0.234 0.000 2.342 52 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 52 L C -1.848 174.822 176.870 -0.333 0.000 1.008 52 L CA -0.136 54.601 54.840 -0.173 0.000 0.818 52 L CB 1.983 43.963 42.059 -0.131 0.000 1.296 52 L HN 0.683 nan 8.230 nan 0.000 0.427 53 Y N 2.127 122.449 120.300 0.036 0.000 2.373 53 Y HA 0.668 5.218 4.550 -0.001 0.000 0.336 53 Y C 0.236 176.167 175.900 0.051 0.000 0.979 53 Y CA -0.305 57.842 58.100 0.079 0.000 1.080 53 Y CB 2.304 40.848 38.460 0.140 0.000 1.190 53 Y HN 0.779 nan 8.280 nan 0.000 0.446 54 T N -1.574 113.085 114.554 0.175 0.000 2.858 54 T HA 0.736 5.085 4.350 -0.000 0.000 0.285 54 T C 0.082 174.828 174.700 0.077 0.000 1.052 54 T CA -0.702 61.456 62.100 0.096 0.000 1.009 54 T CB 1.332 70.222 68.868 0.037 0.000 1.241 54 T HN 0.568 nan 8.240 nan 0.000 0.542 55 S N 0.080 115.821 115.700 0.068 0.000 2.646 55 S HA 0.443 4.912 4.470 -0.000 0.000 0.273 55 S C 0.528 175.143 174.600 0.026 0.000 1.168 55 S CA -0.914 57.319 58.200 0.055 0.000 1.013 55 S CB 0.340 63.674 63.200 0.223 0.000 1.098 55 S HN 0.689 nan 8.310 nan 0.000 0.544 56 K N 0.147 120.542 120.400 -0.010 0.000 2.410 56 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 56 K C -0.520 176.045 176.600 -0.057 0.000 1.023 56 K CA 0.051 56.313 56.287 -0.042 0.000 1.149 56 K CB -0.508 31.952 32.500 -0.067 0.000 0.859 56 K HN 0.506 nan 8.250 nan 0.000 0.514 57 L N 0.965 122.189 121.223 0.001 0.000 2.264 57 L HA 0.143 4.483 4.340 -0.000 0.000 0.289 57 L C 1.450 178.318 176.870 -0.003 0.000 1.044 57 L CA -0.310 54.530 54.840 0.000 0.000 0.807 57 L CB 1.588 43.660 42.059 0.022 0.000 1.192 57 L HN 0.003 nan 8.230 nan 0.000 0.425 58 S N 2.423 118.092 115.700 -0.052 0.000 2.389 58 S HA -0.268 4.202 4.470 -0.000 0.000 0.231 58 S C 1.944 176.488 174.600 -0.092 0.000 1.052 58 S CA 2.133 60.292 58.200 -0.067 0.000 1.053 58 S CB -0.326 62.828 63.200 -0.076 0.000 0.886 58 S HN 0.772 nan 8.310 nan 0.000 0.456 59 R N 1.713 122.127 120.500 -0.144 0.000 2.105 59 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 59 R C 2.200 178.335 176.300 -0.274 0.000 1.135 59 R CA 1.486 57.430 56.100 -0.260 0.000 0.967 59 R CB -0.580 29.436 30.300 -0.473 0.000 0.861 59 R HN 0.381 nan 8.270 nan 0.000 0.442 60 A N 1.352 124.038 122.820 -0.223 0.000 1.975 60 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 60 A C 2.198 179.740 177.584 -0.072 0.000 1.170 60 A CA 0.637 52.575 52.037 -0.163 0.000 0.656 60 A CB -0.204 18.637 19.000 -0.265 0.000 0.821 60 A HN 0.278 nan 8.150 nan 0.000 0.449 61 I N -0.508 120.029 120.570 -0.054 0.000 2.163 61 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 61 I C 2.768 178.864 176.117 -0.035 0.000 1.081 61 I CA 1.832 63.111 61.300 -0.035 0.000 1.353 61 I CB -0.330 37.651 38.000 -0.031 0.000 1.054 61 I HN 0.506 nan 8.210 nan 0.000 0.407 62 Q N 0.544 120.318 119.800 -0.043 0.000 2.181 62 Q HA -0.202 4.137 4.340 -0.000 0.000 0.205 62 Q C 2.031 178.018 176.000 -0.021 0.000 0.980 62 Q CA 2.237 58.021 55.803 -0.032 0.000 0.862 62 Q CB -0.038 28.677 28.738 -0.038 0.000 0.905 62 Q HN 0.421 nan 8.270 nan 0.000 0.429 63 T N 0.406 114.947 114.554 -0.021 0.000 2.708 63 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 63 T C 1.779 176.478 174.700 -0.002 0.000 1.037 63 T CA 1.346 63.448 62.100 0.002 0.000 1.146 63 T CB -0.461 68.425 68.868 0.031 0.000 0.865 63 T HN 0.509 nan 8.240 nan 0.000 0.435 64 A N 1.909 124.722 122.820 -0.011 0.000 1.902 64 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 64 A C 2.151 179.722 177.584 -0.021 0.000 1.181 64 A CA 1.816 53.843 52.037 -0.016 0.000 0.623 64 A CB -0.879 18.109 19.000 -0.020 0.000 0.818 64 A HN 0.624 nan 8.150 nan 0.000 0.443 65 N N -0.377 118.311 118.700 -0.020 0.000 2.104 65 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 65 N C 1.658 177.162 175.510 -0.009 0.000 1.024 65 N CA 1.545 54.585 53.050 -0.017 0.000 0.853 65 N CB -0.276 38.202 38.487 -0.015 0.000 1.008 65 N HN 0.515 nan 8.380 nan 0.000 0.424 66 I N 0.913 121.480 120.570 -0.005 0.000 2.277 66 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 66 I C 2.512 178.631 176.117 0.004 0.000 1.094 66 I CA 0.505 61.806 61.300 0.003 0.000 1.393 66 I CB -0.321 37.683 38.000 0.006 0.000 1.078 66 I HN 0.113 nan 8.210 nan 0.000 0.417 67 A N 1.035 123.856 122.820 0.002 0.000 1.908 67 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 67 A C 2.288 179.869 177.584 -0.005 0.000 1.181 67 A CA 1.470 53.508 52.037 0.002 0.000 0.627 67 A CB -0.846 18.156 19.000 0.003 0.000 0.818 67 A HN 0.389 nan 8.150 nan 0.000 0.445 68 L N -0.828 120.383 121.223 -0.019 0.000 2.156 68 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 68 L C 2.701 179.561 176.870 -0.016 0.000 1.095 68 L CA 1.254 56.072 54.840 -0.037 0.000 0.770 68 L CB -0.375 41.641 42.059 -0.072 0.000 0.914 68 L HN 0.496 nan 8.230 nan 0.000 0.439 69 E N 0.748 120.948 120.200 -0.001 0.000 2.047 69 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 69 E C 1.958 178.574 176.600 0.026 0.000 0.987 69 E CA 1.123 57.533 56.400 0.017 0.000 0.799 69 E CB 0.219 29.929 29.700 0.017 0.000 0.752 69 E HN 0.273 nan 8.360 nan 0.000 0.449 70 K N 0.156 120.569 120.400 0.023 0.000 2.211 70 K HA -0.027 4.292 4.320 -0.000 0.000 0.203 70 K C 1.853 178.477 176.600 0.040 0.000 1.050 70 K CA 0.948 57.253 56.287 0.030 0.000 0.945 70 K CB -0.279 32.236 32.500 0.025 0.000 0.732 70 K HN 0.134 nan 8.250 nan 0.000 0.451 71 A N 1.016 123.857 122.820 0.035 0.000 2.169 71 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 71 A C -0.252 177.379 177.584 0.079 0.000 1.153 71 A CA 0.441 52.510 52.037 0.054 0.000 0.756 71 A CB 0.029 19.049 19.000 0.032 0.000 0.813 71 A HN 0.296 nan 8.150 nan 0.000 0.471 72 D N -1.366 119.072 120.400 0.063 0.000 2.835 72 D HA -0.127 4.513 4.640 -0.000 0.000 0.230 72 D C 0.168 176.530 176.300 0.104 0.000 1.130 72 D CA 0.858 54.914 54.000 0.094 0.000 0.738 72 D CB -1.113 39.755 40.800 0.114 0.000 1.090 72 D HN 0.645 nan 8.370 nan 0.000 0.433 73 R N 0.008 120.493 120.500 -0.025 0.000 2.698 73 R HA 0.258 4.598 4.340 -0.000 0.000 0.422 73 R C 1.721 177.774 176.300 -0.412 0.000 1.073 73 R CA -0.379 55.535 56.100 -0.309 0.000 1.054 73 R CB 0.339 30.442 30.300 -0.328 0.000 1.373 73 R HN 0.137 nan 8.270 nan 0.000 0.593 74 L N 1.052 122.196 121.223 -0.132 0.000 2.353 74 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 74 L C 2.053 178.908 176.870 -0.024 0.000 1.133 74 L CA 1.184 55.987 54.840 -0.061 0.000 0.798 74 L CB -0.241 41.841 42.059 0.039 0.000 0.922 74 L HN 0.545 nan 8.230 nan 0.000 0.445 75 W N 1.561 122.862 121.300 0.002 0.000 2.800 75 W HA 0.093 4.753 4.660 -0.001 0.000 0.249 75 W C 0.981 177.494 176.519 -0.010 0.000 1.294 75 W CA -0.539 56.803 57.345 -0.005 0.000 1.402 75 W CB -0.959 28.497 29.460 -0.005 0.000 1.126 75 W HN 0.019 nan 8.180 nan 0.000 0.652 76 I N 1.479 121.804 120.570 -0.408 0.000 2.892 76 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 76 I C -2.046 174.006 176.117 -0.109 0.000 1.205 76 I CA -1.957 59.128 61.300 -0.358 0.000 1.409 76 I CB -0.354 37.278 38.000 -0.613 0.000 1.367 76 I HN -0.371 nan 8.210 nan 0.000 0.597 77 P HA 0.145 nan 4.420 nan 0.000 0.269 77 P C -0.763 176.453 177.300 -0.141 0.000 1.209 77 P CA -0.203 62.860 63.100 -0.062 0.000 0.776 77 P CB 0.982 32.648 31.700 -0.056 0.000 0.876 78 V N 2.567 122.406 119.914 -0.126 0.000 2.709 78 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 78 V C -1.320 174.687 176.094 -0.145 0.000 1.062 78 V CA -0.575 61.628 62.300 -0.161 0.000 0.901 78 V CB 1.926 33.690 31.823 -0.098 0.000 1.003 78 V HN 0.525 nan 8.190 nan 0.000 0.425 79 N N 5.042 123.615 118.700 -0.211 0.000 2.238 79 N HA 0.741 5.480 4.740 -0.000 0.000 0.302 79 N C -1.418 174.136 175.510 0.074 0.000 1.072 79 N CA -0.938 52.076 53.050 -0.060 0.000 0.792 79 N CB 2.013 40.448 38.487 -0.086 0.000 1.425 79 N HN 0.704 nan 8.380 nan 0.000 0.478 80 R N 0.572 121.140 120.500 0.115 0.000 2.686 80 R HA 0.737 5.077 4.340 -0.000 0.000 0.286 80 R C -1.187 175.133 176.300 0.033 0.000 0.969 80 R CA -0.925 55.223 56.100 0.081 0.000 0.898 80 R CB 2.105 32.426 30.300 0.034 0.000 1.183 80 R HN 0.435 nan 8.270 nan 0.000 0.456 81 S N 1.615 117.245 115.700 -0.117 0.000 2.540 81 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 81 S C 0.432 174.897 174.600 -0.225 0.000 1.123 81 S CA -0.949 57.049 58.200 -0.337 0.000 0.907 81 S CB 0.801 63.252 63.200 -1.247 0.000 1.081 81 S HN 0.851 nan 8.310 nan 0.000 0.476 82 W N 4.826 126.040 121.300 -0.143 0.000 2.465 82 W HA 0.009 4.669 4.660 0.000 0.000 0.268 82 W C 0.772 177.190 176.519 -0.169 0.000 1.242 82 W CA 0.355 57.616 57.345 -0.140 0.000 1.248 82 W CB -0.532 28.929 29.460 0.002 0.000 1.118 82 W HN 0.666 nan 8.180 nan 0.000 0.587 83 R N 0.983 120.831 120.500 -1.086 0.000 2.339 83 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 83 R C 1.786 177.804 176.300 -0.471 0.000 1.018 83 R CA 0.629 56.086 56.100 -1.072 0.000 1.036 83 R CB -0.183 29.444 30.300 -1.122 0.000 0.899 83 R HN 0.302 nan 8.270 nan 0.000 0.473 84 L N 0.031 121.055 121.223 -0.332 0.000 2.693 84 L HA 0.139 4.478 4.340 -0.000 0.000 0.235 84 L C -0.010 176.860 176.870 -0.000 0.000 1.127 84 L CA -0.412 54.356 54.840 -0.120 0.000 0.914 84 L CB 0.016 42.034 42.059 -0.068 0.000 1.193 84 L HN 0.032 nan 8.230 nan 0.000 0.502 85 N N 1.225 119.861 118.700 -0.107 0.000 2.307 85 N HA -0.043 4.697 4.740 -0.000 0.000 0.230 85 N C 0.317 175.737 175.510 -0.149 0.000 1.297 85 N CA 0.169 53.066 53.050 -0.255 0.000 0.884 85 N CB 0.356 38.434 38.487 -0.681 0.000 1.115 85 N HN 0.032 nan 8.380 nan 0.000 0.436 86 E N 0.687 120.620 120.200 -0.445 0.000 2.409 86 E HA -0.011 4.338 4.350 -0.000 0.000 0.257 86 E C -0.094 176.608 176.600 0.171 0.000 1.150 86 E CA -0.399 55.912 56.400 -0.148 0.000 0.942 86 E CB 0.555 30.127 29.700 -0.214 0.000 0.979 86 E HN 0.279 nan 8.360 nan 0.000 0.447 87 R N 2.937 123.506 120.500 0.115 0.000 2.484 87 R HA -0.077 4.263 4.340 -0.000 0.000 0.293 87 R C -0.432 175.913 176.300 0.075 0.000 1.023 87 R CA -0.039 56.099 56.100 0.064 0.000 1.037 87 R CB -0.145 30.077 30.300 -0.130 0.000 0.951 87 R HN 0.683 nan 8.270 nan 0.000 0.418 88 H N 4.316 123.327 119.070 -0.099 0.000 2.886 88 H HA -0.097 4.459 4.556 -0.001 0.000 0.329 88 H C -0.355 174.805 175.328 -0.279 0.000 1.044 88 H CA 0.616 56.458 56.048 -0.343 0.000 1.456 88 H CB 0.534 29.801 29.762 -0.826 0.000 1.464 88 H HN 0.592 nan 8.280 nan 0.000 0.573 89 Y N 3.678 123.870 120.300 -0.179 0.000 2.466 89 Y HA 0.089 4.638 4.550 -0.001 0.000 0.272 89 Y C 1.697 177.519 175.900 -0.130 0.000 1.169 89 Y CA 0.815 58.821 58.100 -0.158 0.000 1.285 89 Y CB 0.044 38.398 38.460 -0.178 0.000 1.078 89 Y HN 1.084 nan 8.280 nan 0.000 0.523 90 G N 0.587 109.526 108.800 0.231 0.000 2.547 90 G HA2 -0.456 3.503 3.960 -0.000 0.000 0.271 90 G HA3 -0.456 3.503 3.960 -0.000 0.000 0.271 90 G C 0.737 175.696 174.900 0.098 0.000 1.209 90 G CA 0.459 45.634 45.100 0.126 0.000 0.959 90 G HN 0.320 nan 8.290 nan 0.000 0.563 91 D N -0.389 120.025 120.400 0.024 0.000 2.350 91 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 91 D C 2.470 178.806 176.300 0.060 0.000 0.968 91 D CA 0.657 54.693 54.000 0.060 0.000 0.894 91 D CB -0.099 40.726 40.800 0.042 0.000 0.909 91 D HN 0.233 nan 8.370 nan 0.000 0.520 92 L N 0.615 121.829 121.223 -0.015 0.000 2.478 92 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 92 L C 0.631 177.488 176.870 -0.023 0.000 1.140 92 L CA 0.772 55.560 54.840 -0.087 0.000 0.842 92 L CB -0.631 41.155 42.059 -0.454 0.000 0.953 92 L HN 0.068 nan 8.230 nan 0.000 0.452 93 Q N -0.206 119.628 119.800 0.056 0.000 2.255 93 Q HA 0.281 4.621 4.340 -0.000 0.000 0.280 93 Q C 1.198 177.145 176.000 -0.089 0.000 1.068 93 Q CA 0.764 56.630 55.803 0.106 0.000 0.911 93 Q CB 0.060 28.897 28.738 0.166 0.000 1.157 93 Q HN 0.443 nan 8.270 nan 0.000 0.380 94 G N 2.239 110.915 108.800 -0.206 0.000 2.148 94 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 94 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 94 G C -0.065 174.399 174.900 -0.727 0.000 0.981 94 G CA -0.122 44.390 45.100 -0.980 0.000 0.670 94 G HN 0.369 nan 8.290 nan 0.000 0.528 95 K N 0.760 120.994 120.400 -0.277 0.000 2.098 95 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 95 K C -0.103 176.390 176.600 -0.178 0.000 0.973 95 K CA -0.860 55.354 56.287 -0.122 0.000 0.898 95 K CB 1.111 33.679 32.500 0.114 0.000 1.057 95 K HN 0.260 nan 8.250 nan 0.000 0.447 96 D N 1.785 122.075 120.400 -0.182 0.000 2.389 96 D HA 0.010 4.650 4.640 -0.000 0.000 0.247 96 D C 0.491 176.657 176.300 -0.224 0.000 1.128 96 D CA 0.260 54.117 54.000 -0.239 0.000 0.884 96 D CB 0.918 41.611 40.800 -0.177 0.000 1.194 96 D HN 0.312 nan 8.370 nan 0.000 0.441 97 K N 2.543 122.697 120.400 -0.409 0.000 2.057 97 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 97 K C 1.826 178.357 176.600 -0.115 0.000 1.050 97 K CA 1.128 57.166 56.287 -0.416 0.000 0.935 97 K CB 0.014 32.167 32.500 -0.578 0.000 0.715 97 K HN 0.460 nan 8.250 nan 0.000 0.439 98 A N 1.707 124.429 122.820 -0.164 0.000 1.930 98 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 98 A C 1.854 179.355 177.584 -0.140 0.000 1.175 98 A CA 1.328 53.264 52.037 -0.168 0.000 0.627 98 A CB -0.284 18.631 19.000 -0.140 0.000 0.815 98 A HN 0.271 nan 8.150 nan 0.000 0.443 99 E N -0.819 119.322 120.200 -0.099 0.000 2.106 99 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 99 E C 1.956 178.532 176.600 -0.041 0.000 0.984 99 E CA 1.451 57.806 56.400 -0.076 0.000 0.806 99 E CB -0.242 29.417 29.700 -0.069 0.000 0.750 99 E HN 0.577 nan 8.360 nan 0.000 0.458 100 T N 1.653 116.252 114.554 0.074 0.000 2.777 100 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 100 T C 1.803 176.658 174.700 0.258 0.000 1.040 100 T CA 0.726 62.994 62.100 0.280 0.000 1.141 100 T CB -0.166 69.129 68.868 0.712 0.000 0.868 100 T HN 0.050 nan 8.240 nan 0.000 0.444 101 L N 1.511 122.697 121.223 -0.061 0.000 2.141 101 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 101 L C 2.163 178.940 176.870 -0.156 0.000 1.094 101 L CA 1.791 56.391 54.840 -0.400 0.000 0.763 101 L CB -0.487 41.005 42.059 -0.946 0.000 0.908 101 L HN 0.095 nan 8.230 nan 0.000 0.437 102 K N -0.320 120.001 120.400 -0.133 0.000 2.228 102 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 102 K C 2.208 178.746 176.600 -0.103 0.000 1.051 102 K CA 1.331 57.556 56.287 -0.104 0.000 0.960 102 K CB -0.139 32.301 32.500 -0.101 0.000 0.743 102 K HN 0.335 nan 8.250 nan 0.000 0.458 103 K N -1.051 119.251 120.400 -0.164 0.000 2.305 103 K HA -0.019 4.300 4.320 -0.000 0.000 0.199 103 K C 0.530 176.909 176.600 -0.369 0.000 1.047 103 K CA 0.781 56.878 56.287 -0.316 0.000 0.976 103 K CB 0.186 32.388 32.500 -0.498 0.000 0.765 103 K HN 0.127 nan 8.250 nan 0.000 0.474 104 F N -0.180 119.826 119.950 0.095 0.000 2.740 104 F HA 0.342 4.869 4.527 -0.001 0.000 0.304 104 F C 0.735 176.572 175.800 0.063 0.000 1.098 104 F CA 0.344 58.405 58.000 0.102 0.000 1.258 104 F CB 1.009 40.119 39.000 0.185 0.000 1.061 104 F HN 0.120 nan 8.300 nan 0.000 0.598 105 G N 0.866 109.783 108.800 0.196 0.000 2.690 105 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 105 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 105 G C 0.489 175.471 174.900 0.136 0.000 1.277 105 G CA -0.118 45.047 45.100 0.109 0.000 0.799 105 G HN 0.263 nan 8.290 nan 0.000 0.613 106 E N -0.428 119.817 120.200 0.075 0.000 2.331 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 106 E C 1.874 178.562 176.600 0.148 0.000 1.008 106 E CA 1.669 58.130 56.400 0.103 0.000 0.843 106 E CB 0.029 29.760 29.700 0.052 0.000 0.761 106 E HN 0.561 nan 8.360 nan 0.000 0.507 107 E N 0.320 120.582 120.200 0.103 0.000 2.038 107 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 107 E C 1.959 178.562 176.600 0.005 0.000 0.967 107 E CA 0.555 56.986 56.400 0.052 0.000 0.816 107 E CB -0.167 29.547 29.700 0.022 0.000 0.784 107 E HN 0.100 nan 8.360 nan 0.000 0.456 108 K N 0.253 120.634 120.400 -0.031 0.000 2.097 108 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 108 K C 2.112 178.537 176.600 -0.292 0.000 1.049 108 K CA 0.960 57.084 56.287 -0.271 0.000 0.933 108 K CB -0.235 32.106 32.500 -0.266 0.000 0.717 108 K HN -0.025 nan 8.250 nan 0.000 0.442 109 F N 1.846 121.759 119.950 -0.062 0.000 2.051 109 F HA -0.220 4.307 4.527 -0.001 0.000 0.296 109 F C 1.984 177.842 175.800 0.097 0.000 1.122 109 F CA 1.982 60.048 58.000 0.110 0.000 1.201 109 F CB -0.560 38.564 39.000 0.206 0.000 0.978 109 F HN 0.106 nan 8.300 nan 0.000 0.472 110 N N -0.577 118.251 118.700 0.214 0.000 2.289 110 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 110 N C 1.641 177.148 175.510 -0.004 0.000 1.016 110 N CA 1.773 54.886 53.050 0.105 0.000 0.872 110 N CB -0.388 38.196 38.487 0.161 0.000 0.973 110 N HN 0.325 nan 8.380 nan 0.000 0.433 111 T N -0.632 113.881 114.554 -0.068 0.000 2.809 111 T HA -0.040 4.310 4.350 -0.000 0.000 0.260 111 T C 1.114 175.790 174.700 -0.041 0.000 1.039 111 T CA 0.779 62.820 62.100 -0.098 0.000 1.141 111 T CB -0.280 68.469 68.868 -0.198 0.000 0.869 111 T HN 0.194 nan 8.240 nan 0.000 0.437 112 Y N 1.840 122.047 120.300 -0.155 0.000 2.181 112 Y HA 0.028 4.578 4.550 -0.000 0.000 0.288 112 Y C 2.590 178.393 175.900 -0.163 0.000 1.146 112 Y CA 0.511 58.494 58.100 -0.196 0.000 1.164 112 Y CB -0.409 37.891 38.460 -0.267 0.000 0.982 112 Y HN 0.104 nan 8.280 nan 0.000 0.515 113 R N -0.718 119.774 120.500 -0.014 0.000 2.075 113 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 113 R C 1.228 177.547 176.300 0.032 0.000 1.114 113 R CA 0.900 57.005 56.100 0.008 0.000 0.972 113 R CB 0.096 30.331 30.300 -0.108 0.000 0.869 113 R HN 0.051 nan 8.270 nan 0.000 0.437 114 R N 0.698 121.213 120.500 0.024 0.000 2.616 114 R HA 0.151 4.491 4.340 -0.000 0.000 0.427 114 R C -0.207 176.127 176.300 0.056 0.000 1.030 114 R CA -0.013 56.115 56.100 0.047 0.000 1.133 114 R CB 1.126 31.463 30.300 0.062 0.000 1.444 114 R HN 0.133 nan 8.270 nan 0.000 0.578 115 S N -0.843 114.882 115.700 0.042 0.000 2.617 115 S HA 0.186 4.656 4.470 -0.000 0.000 0.269 115 S C 0.955 175.614 174.600 0.098 0.000 1.292 115 S CA -0.614 57.624 58.200 0.064 0.000 1.010 115 S CB 0.949 64.167 63.200 0.030 0.000 0.944 115 S HN 0.166 nan 8.310 nan 0.000 0.536 116 F N 1.762 121.704 119.950 -0.015 0.000 2.163 116 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 116 F C 1.242 177.027 175.800 -0.024 0.000 1.094 116 F CA 1.750 59.740 58.000 -0.018 0.000 1.290 116 F CB -0.195 38.797 39.000 -0.013 0.000 1.017 116 F HN 0.758 nan 8.300 nan 0.000 0.483 117 D N -1.001 119.282 120.400 -0.196 0.000 2.563 117 D HA 0.154 4.793 4.640 -0.000 0.000 0.237 117 D C -0.671 175.544 176.300 -0.142 0.000 1.282 117 D CA 0.180 54.009 54.000 -0.285 0.000 0.816 117 D CB -0.677 39.991 40.800 -0.220 0.000 1.066 117 D HN 0.030 nan 8.370 nan 0.000 0.501 118 V N 3.080 122.947 119.914 -0.078 0.000 2.304 118 V HA 0.376 4.496 4.120 -0.000 0.000 0.269 118 V C -2.112 173.973 176.094 -0.015 0.000 1.036 118 V CA -1.311 60.975 62.300 -0.023 0.000 0.840 118 V CB 1.187 33.020 31.823 0.017 0.000 1.036 118 V HN 0.094 nan 8.190 nan 0.000 0.466 119 P HA 0.403 nan 4.420 nan 0.000 0.277 119 P C -2.795 174.370 177.300 -0.225 0.000 1.240 119 P CA -1.948 61.058 63.100 -0.156 0.000 0.798 119 P CB 0.910 32.507 31.700 -0.173 0.000 0.979 120 P HA 0.273 nan 4.420 nan 0.000 0.273 120 P C -2.355 174.689 177.300 -0.427 0.000 1.250 120 P CA -1.334 61.296 63.100 -0.783 0.000 0.793 120 P CB -1.209 30.156 31.700 -0.557 0.000 1.011 121 P HA 0.088 nan 4.420 nan 0.000 0.267 121 P C -2.215 175.003 177.300 -0.137 0.000 1.200 121 P CA -0.761 62.239 63.100 -0.167 0.000 0.772 121 P CB -0.895 30.754 31.700 -0.084 0.000 0.855 122 P HA 0.123 nan 4.420 nan 0.000 0.272 122 P C -0.336 176.931 177.300 -0.056 0.000 1.223 122 P CA 0.149 63.181 63.100 -0.114 0.000 0.784 122 P CB 0.733 32.360 31.700 -0.122 0.000 0.923 123 I N 1.344 121.896 120.570 -0.030 0.000 2.440 123 I HA 0.177 4.347 4.170 -0.000 0.000 0.294 123 I C 0.555 176.675 176.117 0.006 0.000 0.995 123 I CA -0.569 60.752 61.300 0.036 0.000 1.306 123 I CB 0.683 38.764 38.000 0.136 0.000 1.407 123 I HN 0.303 nan 8.210 nan 0.000 0.501 124 D N 5.346 125.758 120.400 0.021 0.000 2.382 124 D HA 0.067 4.706 4.640 -0.000 0.000 0.245 124 D C 0.834 177.135 176.300 0.002 0.000 1.120 124 D CA 0.237 54.239 54.000 0.002 0.000 0.890 124 D CB 1.884 42.690 40.800 0.010 0.000 1.201 124 D HN 0.754 nan 8.370 nan 0.000 0.433 125 A N 2.810 125.619 122.820 -0.017 0.000 2.076 125 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 125 A C 1.954 179.532 177.584 -0.009 0.000 1.160 125 A CA 1.909 53.935 52.037 -0.018 0.000 0.653 125 A CB -0.340 18.641 19.000 -0.032 0.000 0.801 125 A HN 0.582 nan 8.150 nan 0.000 0.455 126 S N -1.177 114.517 115.700 -0.010 0.000 2.575 126 S HA 0.199 4.669 4.470 -0.000 0.000 0.215 126 S C 0.820 175.404 174.600 -0.027 0.000 0.966 126 S CA 0.470 58.660 58.200 -0.017 0.000 0.911 126 S CB -0.499 62.691 63.200 -0.016 0.000 0.780 126 S HN 0.421 nan 8.310 nan 0.000 0.514 127 S N 2.389 118.081 115.700 -0.014 0.000 2.576 127 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 127 S C -1.711 172.813 174.600 -0.128 0.000 1.339 127 S CA -1.142 57.035 58.200 -0.037 0.000 1.039 127 S CB 0.715 63.946 63.200 0.052 0.000 0.902 127 S HN 0.134 nan 8.310 nan 0.000 0.516 128 P HA 0.035 nan 4.420 nan 0.000 0.222 128 P C 0.010 177.008 177.300 -0.504 0.000 1.147 128 P CA 0.938 63.746 63.100 -0.486 0.000 0.790 128 P CB 0.033 31.273 31.700 -0.767 0.000 0.780 129 F N -1.609 118.413 119.950 0.120 0.000 2.645 129 F HA 0.251 4.779 4.527 0.001 0.000 0.300 129 F C 1.137 177.007 175.800 0.117 0.000 1.115 129 F CA -0.431 57.658 58.000 0.149 0.000 1.355 129 F CB -0.614 38.503 39.000 0.196 0.000 1.026 129 F HN -0.228 nan 8.300 nan 0.000 0.536 130 S N 0.126 115.925 115.700 0.166 0.000 2.508 130 S HA 0.304 4.774 4.470 -0.000 0.000 0.284 130 S C 0.752 175.442 174.600 0.150 0.000 1.192 130 S CA -0.399 57.892 58.200 0.152 0.000 1.070 130 S CB 1.201 64.450 63.200 0.082 0.000 1.004 130 S HN 0.219 nan 8.310 nan 0.000 0.493 131 Q N 2.082 122.003 119.800 0.200 0.000 2.280 131 Q HA 0.275 4.615 4.340 -0.000 0.000 0.201 131 Q C 0.024 176.129 176.000 0.176 0.000 0.890 131 Q CA 0.107 56.057 55.803 0.245 0.000 0.947 131 Q CB 0.184 29.180 28.738 0.430 0.000 1.081 131 Q HN 0.479 nan 8.270 nan 0.000 0.502 132 K N 0.700 121.149 120.400 0.081 0.000 2.453 132 K HA 0.122 4.441 4.320 -0.000 0.000 0.280 132 K C 0.516 177.141 176.600 0.041 0.000 1.045 132 K CA 1.095 57.396 56.287 0.023 0.000 1.059 132 K CB -0.140 32.349 32.500 -0.018 0.000 0.901 132 K HN 0.492 nan 8.250 nan 0.000 0.475 133 G N 3.491 112.317 108.800 0.044 0.000 2.141 133 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 133 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 133 G C -0.015 174.913 174.900 0.047 0.000 0.982 133 G CA 0.058 45.175 45.100 0.028 0.000 0.662 133 G HN 0.737 nan 8.290 nan 0.000 0.527 134 D N 0.347 120.823 120.400 0.128 0.000 2.425 134 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 134 D C 1.399 177.694 176.300 -0.008 0.000 1.147 134 D CA 0.135 54.197 54.000 0.103 0.000 0.879 134 D CB 0.630 41.570 40.800 0.233 0.000 1.179 134 D HN 0.437 nan 8.370 nan 0.000 0.456 135 E N 3.263 123.419 120.200 -0.073 0.000 2.169 135 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 135 E C 1.808 178.287 176.600 -0.202 0.000 1.016 135 E CA 1.239 57.562 56.400 -0.128 0.000 0.817 135 E CB 0.143 29.782 29.700 -0.102 0.000 0.736 135 E HN 0.500 nan 8.360 nan 0.000 0.462 136 R N -0.815 119.492 120.500 -0.322 0.000 2.316 136 R HA -0.109 4.231 4.340 -0.000 0.000 0.202 136 R C 0.547 176.517 176.300 -0.551 0.000 1.029 136 R CA 1.019 56.844 56.100 -0.458 0.000 1.018 136 R CB -0.071 29.872 30.300 -0.595 0.000 0.888 136 R HN 0.239 nan 8.270 nan 0.000 0.471 137 Y N 1.318 121.593 120.300 -0.042 0.000 2.531 137 Y HA 0.221 4.770 4.550 -0.001 0.000 0.249 137 Y C 1.407 177.241 175.900 -0.110 0.000 1.168 137 Y CA -0.737 57.327 58.100 -0.061 0.000 1.226 137 Y CB 0.558 38.984 38.460 -0.057 0.000 1.177 137 Y HN 0.115 nan 8.280 nan 0.000 0.527 138 K N -0.720 119.611 120.400 -0.114 0.000 2.360 138 K HA -0.164 4.155 4.320 -0.000 0.000 0.201 138 K C 0.065 176.464 176.600 -0.334 0.000 1.046 138 K CA 1.736 57.858 56.287 -0.274 0.000 0.940 138 K CB -0.383 31.855 32.500 -0.436 0.000 0.748 138 K HN 0.258 nan 8.250 nan 0.000 0.465 139 Y N 0.798 121.123 120.300 0.042 0.000 2.555 139 Y HA 0.278 4.828 4.550 -0.000 0.000 0.259 139 Y C -0.002 175.934 175.900 0.061 0.000 1.179 139 Y CA -0.863 57.265 58.100 0.047 0.000 1.230 139 Y CB 0.800 39.291 38.460 0.051 0.000 1.146 139 Y HN -0.195 nan 8.280 nan 0.000 0.526 140 V N 0.612 120.606 119.914 0.133 0.000 2.532 140 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 140 V C -0.105 175.991 176.094 0.004 0.000 1.041 140 V CA -1.333 61.010 62.300 0.071 0.000 0.926 140 V CB 1.587 33.351 31.823 -0.097 0.000 0.992 140 V HN 0.052 nan 8.190 nan 0.000 0.457 141 D N 5.893 126.302 120.400 0.016 0.000 2.502 141 D HA 0.034 4.673 4.640 -0.000 0.000 0.249 141 D C -1.478 174.779 176.300 -0.073 0.000 1.188 141 D CA -1.112 52.885 54.000 -0.006 0.000 0.890 141 D CB 1.447 42.259 40.800 0.019 0.000 1.140 141 D HN 0.218 nan 8.370 nan 0.000 0.505 142 P HA -0.168 nan 4.420 nan 0.000 0.216 142 P C 0.888 178.115 177.300 -0.122 0.000 1.150 142 P CA 0.997 64.040 63.100 -0.097 0.000 0.843 142 P CB 0.134 31.795 31.700 -0.066 0.000 0.787 143 N N -0.768 117.878 118.700 -0.090 0.000 2.289 143 N HA -0.094 4.645 4.740 -0.000 0.000 0.184 143 N C 1.657 177.102 175.510 -0.109 0.000 1.016 143 N CA 0.837 53.835 53.050 -0.087 0.000 0.872 143 N CB -0.675 37.782 38.487 -0.050 0.000 0.973 143 N HN 0.086 nan 8.380 nan 0.000 0.433 144 V N 1.156 120.996 119.914 -0.122 0.000 3.052 144 V HA 0.030 4.150 4.120 -0.000 0.000 0.254 144 V C 0.336 176.263 176.094 -0.279 0.000 1.100 144 V CA 0.210 62.436 62.300 -0.123 0.000 1.112 144 V CB -0.122 31.696 31.823 -0.008 0.000 0.738 144 V HN 0.047 nan 8.190 nan 0.000 0.469 145 L N 3.807 124.790 121.223 -0.401 0.000 2.500 145 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 145 L C -1.637 174.934 176.870 -0.498 0.000 1.149 145 L CA -1.644 52.870 54.840 -0.542 0.000 0.897 145 L CB -0.003 41.771 42.059 -0.475 0.000 1.178 145 L HN 0.224 nan 8.230 nan 0.000 0.473 146 P HA 0.103 nan 4.420 nan 0.000 0.272 146 P C -0.298 176.430 177.300 -0.954 0.000 1.223 146 P CA -0.212 62.493 63.100 -0.659 0.000 0.784 146 P CB 1.044 32.380 31.700 -0.608 0.000 0.923 147 E N -0.625 119.101 120.200 -0.790 0.000 2.526 147 E HA 0.155 4.504 4.350 -0.000 0.000 0.208 147 E C 0.130 176.250 176.600 -0.801 0.000 0.997 147 E CA 0.047 55.969 56.400 -0.796 0.000 0.961 147 E CB 0.760 30.228 29.700 -0.387 0.000 1.030 147 E HN 0.496 nan 8.360 nan 0.000 0.483 148 T N 0.079 114.175 114.554 -0.763 0.000 2.983 148 T HA 0.167 4.517 4.350 -0.000 0.000 0.357 148 T C -2.050 172.449 174.700 -0.335 0.000 1.830 148 T CA -0.645 61.220 62.100 -0.391 0.000 1.080 148 T CB 1.373 70.095 68.868 -0.243 0.000 1.675 148 T HN 0.013 nan 8.240 nan 0.000 0.497 149 E N 0.822 120.875 120.200 -0.246 0.000 2.433 149 E HA 0.667 5.017 4.350 -0.000 0.000 0.278 149 E C -1.082 175.376 176.600 -0.236 0.000 0.976 149 E CA -1.098 55.169 56.400 -0.221 0.000 0.793 149 E CB 2.224 31.825 29.700 -0.166 0.000 1.311 149 E HN 0.749 nan 8.360 nan 0.000 0.460 150 S N 0.160 115.726 115.700 -0.224 0.000 2.726 150 S HA 0.401 4.870 4.470 -0.000 0.000 0.308 150 S C 0.791 175.238 174.600 -0.254 0.000 1.115 150 S CA -0.903 57.148 58.200 -0.248 0.000 0.965 150 S CB 1.036 64.077 63.200 -0.265 0.000 1.145 150 S HN 0.629 nan 8.310 nan 0.000 0.532 151 L N 0.620 121.685 121.223 -0.264 0.000 2.046 151 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 151 L C 2.791 179.461 176.870 -0.333 0.000 1.077 151 L CA 2.071 56.791 54.840 -0.200 0.000 0.747 151 L CB -1.121 40.905 42.059 -0.056 0.000 0.896 151 L HN 1.000 nan 8.230 nan 0.000 0.432 152 A N -0.171 122.173 122.820 -0.794 0.000 1.917 152 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 152 A C 2.000 179.397 177.584 -0.312 0.000 1.182 152 A CA 1.760 53.280 52.037 -0.862 0.000 0.633 152 A CB -0.662 17.667 19.000 -1.118 0.000 0.819 152 A HN 0.408 nan 8.150 nan 0.000 0.448 153 L N -0.684 120.385 121.223 -0.258 0.000 2.156 153 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 153 L C 2.569 179.396 176.870 -0.072 0.000 1.095 153 L CA 1.102 55.860 54.840 -0.137 0.000 0.770 153 L CB -0.868 41.107 42.059 -0.139 0.000 0.914 153 L HN 0.205 nan 8.230 nan 0.000 0.439 154 V N -0.326 119.542 119.914 -0.078 0.000 2.295 154 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 154 V C 2.422 178.496 176.094 -0.033 0.000 1.049 154 V CA 1.799 64.087 62.300 -0.021 0.000 1.024 154 V CB -0.334 31.482 31.823 -0.013 0.000 0.648 154 V HN 0.297 nan 8.190 nan 0.000 0.447 155 I N 0.173 120.723 120.570 -0.035 0.000 2.163 155 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 155 I C 2.318 178.419 176.117 -0.028 0.000 1.085 155 I CA 1.787 63.075 61.300 -0.020 0.000 1.347 155 I CB -0.581 37.453 38.000 0.058 0.000 1.044 155 I HN 0.339 nan 8.210 nan 0.000 0.408 156 D N 0.847 121.238 120.400 -0.016 0.000 2.123 156 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 156 D C 2.200 178.496 176.300 -0.006 0.000 0.992 156 D CA 1.471 55.470 54.000 -0.002 0.000 0.833 156 D CB -0.265 40.536 40.800 0.001 0.000 0.954 156 D HN 0.453 nan 8.370 nan 0.000 0.455 157 R N 0.465 120.956 120.500 -0.015 0.000 2.200 157 R HA 0.138 4.477 4.340 -0.000 0.000 0.208 157 R C 2.174 178.358 176.300 -0.193 0.000 1.033 157 R CA 0.389 56.455 56.100 -0.058 0.000 1.000 157 R CB -0.989 29.332 30.300 0.035 0.000 0.906 157 R HN 0.216 nan 8.270 nan 0.000 0.462 158 L N 0.162 121.297 121.223 -0.146 0.000 2.049 158 L HA 0.117 4.457 4.340 -0.000 0.000 0.203 158 L C 1.937 178.768 176.870 -0.065 0.000 1.074 158 L CA 1.043 55.793 54.840 -0.149 0.000 0.749 158 L CB -0.187 41.796 42.059 -0.126 0.000 0.907 158 L HN 0.197 nan 8.230 nan 0.000 0.439 159 L N 0.154 121.331 121.223 -0.076 0.000 2.064 159 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 159 L C -0.333 176.569 176.870 0.053 0.000 1.077 159 L CA 1.693 56.504 54.840 -0.048 0.000 0.766 159 L CB -2.017 39.976 42.059 -0.110 0.000 0.890 159 L HN 0.308 nan 8.230 nan 0.000 0.435 160 P HA -0.215 nan 4.420 nan 0.000 0.217 160 P C 1.341 178.664 177.300 0.038 0.000 1.150 160 P CA 1.322 64.441 63.100 0.031 0.000 0.832 160 P CB -0.049 31.672 31.700 0.036 0.000 0.787 161 Y N -0.993 119.256 120.300 -0.085 0.000 2.263 161 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 161 Y C 2.289 178.131 175.900 -0.097 0.000 1.130 161 Y CA 1.154 59.189 58.100 -0.109 0.000 1.179 161 Y CB -0.717 37.643 38.460 -0.166 0.000 0.998 161 Y HN 0.038 nan 8.280 nan 0.000 0.532 162 W N 1.175 122.376 121.300 -0.164 0.000 2.381 162 W HA -0.209 4.451 4.660 -0.001 0.000 0.301 162 W C 1.590 177.959 176.519 -0.251 0.000 1.205 162 W CA 1.889 59.081 57.345 -0.256 0.000 1.285 162 W CB -0.369 28.949 29.460 -0.237 0.000 1.133 162 W HN 0.202 nan 8.180 nan 0.000 0.521 163 Q N 0.164 119.828 119.800 -0.226 0.000 2.124 163 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 163 Q C 1.575 177.388 176.000 -0.311 0.000 0.977 163 Q CA 2.198 57.828 55.803 -0.288 0.000 0.850 163 Q CB -0.103 28.588 28.738 -0.078 0.000 0.901 163 Q HN 0.189 nan 8.270 nan 0.000 0.429 164 D N -1.421 118.817 120.400 -0.271 0.000 2.566 164 D HA -0.015 4.625 4.640 -0.000 0.000 0.253 164 D C 1.849 177.961 176.300 -0.314 0.000 0.992 164 D CA 0.574 54.430 54.000 -0.240 0.000 0.940 164 D CB 0.170 40.882 40.800 -0.148 0.000 1.095 164 D HN -0.007 nan 8.370 nan 0.000 0.480 165 V N 1.034 120.674 119.914 -0.456 0.000 2.300 165 V HA -0.033 4.087 4.120 -0.000 0.000 0.241 165 V C 2.428 178.193 176.094 -0.547 0.000 1.034 165 V CA 0.868 62.851 62.300 -0.529 0.000 1.021 165 V CB -0.397 30.915 31.823 -0.851 0.000 0.662 165 V HN 0.102 nan 8.190 nan 0.000 0.458 166 I N 1.006 121.102 120.570 -0.790 0.000 2.315 166 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 166 I C 2.706 178.467 176.117 -0.594 0.000 1.117 166 I CA 1.426 62.277 61.300 -0.748 0.000 1.404 166 I CB -0.580 37.020 38.000 -0.667 0.000 1.071 166 I HN 0.283 nan 8.210 nan 0.000 0.419 167 A N 0.834 123.207 122.820 -0.744 0.000 1.933 167 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 167 A C 2.391 179.757 177.584 -0.364 0.000 1.175 167 A CA 1.869 53.506 52.037 -0.665 0.000 0.628 167 A CB -0.518 18.068 19.000 -0.689 0.000 0.814 167 A HN 0.369 nan 8.150 nan 0.000 0.444 168 K N -0.455 119.774 120.400 -0.285 0.000 2.026 168 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 168 K C 1.409 177.939 176.600 -0.117 0.000 1.048 168 K CA 1.761 57.947 56.287 -0.169 0.000 0.929 168 K CB -0.226 32.195 32.500 -0.131 0.000 0.713 168 K HN 0.368 nan 8.250 nan 0.000 0.439 169 D N 0.659 121.002 120.400 -0.095 0.000 2.097 169 D HA -0.157 4.482 4.640 -0.000 0.000 0.195 169 D C 1.930 178.205 176.300 -0.042 0.000 0.989 169 D CA 0.818 54.804 54.000 -0.023 0.000 0.827 169 D CB -0.119 40.730 40.800 0.080 0.000 0.966 169 D HN 0.109 nan 8.370 nan 0.000 0.456 170 L N 0.553 121.718 121.223 -0.097 0.000 2.017 170 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 170 L C 2.392 179.219 176.870 -0.070 0.000 1.073 170 L CA 1.187 55.977 54.840 -0.083 0.000 0.745 170 L CB -0.970 40.993 42.059 -0.160 0.000 0.894 170 L HN 0.093 nan 8.230 nan 0.000 0.432 171 L N -1.506 119.654 121.223 -0.104 0.000 2.465 171 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 171 L C 1.776 178.618 176.870 -0.047 0.000 1.145 171 L CA 0.347 55.141 54.840 -0.076 0.000 0.834 171 L CB -0.315 41.684 42.059 -0.100 0.000 0.944 171 L HN 0.136 nan 8.230 nan 0.000 0.451 172 S N -0.318 115.358 115.700 -0.040 0.000 2.605 172 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 172 S C 1.478 176.077 174.600 -0.002 0.000 0.958 172 S CA 0.582 58.770 58.200 -0.020 0.000 0.919 172 S CB 0.450 63.640 63.200 -0.016 0.000 0.780 172 S HN 0.612 nan 8.310 nan 0.000 0.507 173 G N 1.980 110.780 108.800 -0.000 0.000 2.143 173 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.249 173 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.249 173 G C -0.146 174.773 174.900 0.030 0.000 0.981 173 G CA -0.113 44.997 45.100 0.017 0.000 0.665 173 G HN 0.474 nan 8.290 nan 0.000 0.528 174 K N 0.780 121.197 120.400 0.028 0.000 2.172 174 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 174 K C -0.020 176.610 176.600 0.050 0.000 1.013 174 K CA -0.340 55.973 56.287 0.042 0.000 0.913 174 K CB 1.163 33.687 32.500 0.039 0.000 1.055 174 K HN 0.057 nan 8.250 nan 0.000 0.461 175 T N 2.581 117.170 114.554 0.059 0.000 2.752 175 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 175 T C -0.019 174.720 174.700 0.064 0.000 0.923 175 T CA -0.400 61.738 62.100 0.063 0.000 1.112 175 T CB 0.284 69.194 68.868 0.070 0.000 0.884 175 T HN 0.161 nan 8.240 nan 0.000 0.525 176 V N 5.814 125.781 119.914 0.087 0.000 2.481 176 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 176 V C 0.162 176.330 176.094 0.123 0.000 1.042 176 V CA -0.784 61.596 62.300 0.134 0.000 0.928 176 V CB 1.513 33.449 31.823 0.187 0.000 0.986 176 V HN 0.840 nan 8.190 nan 0.000 0.462 177 M N 6.189 125.861 119.600 0.120 0.000 2.294 177 M HA 0.629 5.109 4.480 -0.000 0.000 0.335 177 M C -1.439 174.952 176.300 0.153 0.000 1.079 177 M CA -0.321 55.034 55.300 0.091 0.000 0.982 177 M CB 1.236 33.854 32.600 0.029 0.000 1.651 177 M HN 0.527 nan 8.290 nan 0.000 0.437 178 I N 4.471 125.117 120.570 0.126 0.000 2.418 178 I HA 0.492 4.661 4.170 -0.000 0.000 0.287 178 I C -0.458 175.702 176.117 0.073 0.000 1.008 178 I CA -0.768 60.617 61.300 0.142 0.000 1.104 178 I CB 1.917 39.984 38.000 0.113 0.000 1.264 178 I HN 0.821 nan 8.210 nan 0.000 0.438 179 A N 5.550 128.406 122.820 0.060 0.000 2.273 179 A HA 0.869 5.188 4.320 -0.000 0.000 0.320 179 A C -0.031 177.537 177.584 -0.027 0.000 1.358 179 A CA -0.092 51.951 52.037 0.010 0.000 0.910 179 A CB 0.583 19.583 19.000 0.001 0.000 1.159 179 A HN 0.866 nan 8.150 nan 0.000 0.526 180 A N 2.534 125.313 122.820 -0.068 0.000 4.069 180 A HA 0.907 5.226 4.320 -0.000 0.000 0.188 180 A C -0.219 177.165 177.584 -0.333 0.000 0.718 180 A CA -0.450 51.507 52.037 -0.134 0.000 0.753 180 A CB 0.700 19.728 19.000 0.047 0.000 1.566 180 A HN 0.812 nan 8.150 nan 0.000 0.836 181 H N -1.873 117.237 119.070 0.068 0.000 2.855 181 H HA 0.423 4.979 4.556 -0.000 0.000 0.363 181 H C 1.345 176.668 175.328 -0.009 0.000 1.185 181 H CA -0.267 55.802 56.048 0.036 0.000 1.174 181 H CB 1.359 31.203 29.762 0.137 0.000 1.857 181 H HN 0.794 nan 8.280 nan 0.000 0.565 182 G N 0.580 109.446 108.800 0.109 0.000 2.553 182 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 182 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 182 G C 1.200 176.148 174.900 0.080 0.000 1.195 182 G CA 0.892 46.033 45.100 0.070 0.000 0.779 182 G HN 0.566 nan 8.290 nan 0.000 0.577 183 N N 0.792 119.546 118.700 0.091 0.000 2.142 183 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 183 N C 2.723 178.262 175.510 0.048 0.000 1.023 183 N CA 1.686 54.770 53.050 0.057 0.000 0.852 183 N CB -0.338 38.163 38.487 0.023 0.000 0.998 183 N HN 0.467 nan 8.380 nan 0.000 0.424 184 S N 1.180 116.921 115.700 0.068 0.000 2.383 184 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 184 S C 2.164 176.761 174.600 -0.005 0.000 1.026 184 S CA 0.625 58.845 58.200 0.032 0.000 0.981 184 S CB -0.560 62.676 63.200 0.061 0.000 0.818 184 S HN 0.207 nan 8.310 nan 0.000 0.472 185 L N 0.494 121.727 121.223 0.017 0.000 2.179 185 L HA 0.120 4.459 4.340 -0.000 0.000 0.208 185 L C 3.108 179.968 176.870 -0.017 0.000 1.096 185 L CA 0.785 55.616 54.840 -0.016 0.000 0.779 185 L CB -0.332 41.734 42.059 0.011 0.000 0.922 185 L HN 0.259 nan 8.230 nan 0.000 0.443 186 R N -0.030 120.481 120.500 0.018 0.000 2.092 186 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 186 R C 2.334 178.641 176.300 0.011 0.000 1.119 186 R CA 1.211 57.329 56.100 0.031 0.000 0.970 186 R CB -0.574 29.760 30.300 0.056 0.000 0.864 186 R HN 0.392 nan 8.270 nan 0.000 0.440 187 G N 1.603 110.407 108.800 0.007 0.000 2.459 187 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 187 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 187 G C 1.326 176.178 174.900 -0.080 0.000 1.183 187 G CA 0.510 45.611 45.100 0.002 0.000 0.776 187 G HN 0.193 nan 8.290 nan 0.000 0.552 188 L N 0.885 122.007 121.223 -0.169 0.000 2.083 188 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 188 L C 2.895 179.566 176.870 -0.330 0.000 1.083 188 L CA 1.443 56.075 54.840 -0.345 0.000 0.752 188 L CB -0.497 41.301 42.059 -0.435 0.000 0.899 188 L HN 0.097 nan 8.230 nan 0.000 0.433 189 V N -0.196 119.594 119.914 -0.206 0.000 2.427 189 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 189 V C 2.611 178.662 176.094 -0.072 0.000 1.051 189 V CA 1.905 64.124 62.300 -0.135 0.000 1.048 189 V CB -0.802 31.055 31.823 0.057 0.000 0.666 189 V HN 0.533 nan 8.190 nan 0.000 0.456 190 K N 0.056 120.429 120.400 -0.045 0.000 2.032 190 K HA -0.302 4.018 4.320 -0.000 0.000 0.209 190 K C 2.251 178.816 176.600 -0.058 0.000 1.048 190 K CA 2.331 58.597 56.287 -0.035 0.000 0.927 190 K CB -0.314 32.181 32.500 -0.008 0.000 0.712 190 K HN 0.668 nan 8.250 nan 0.000 0.441 191 H N 0.348 119.322 119.070 -0.159 0.000 2.293 191 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 191 H C 1.967 177.187 175.328 -0.180 0.000 1.082 191 H CA 2.108 58.051 56.048 -0.175 0.000 1.308 191 H CB -0.144 29.466 29.762 -0.254 0.000 1.375 191 H HN 0.148 nan 8.280 nan 0.000 0.495 192 L N -0.031 121.050 121.223 -0.236 0.000 2.083 192 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 192 L C 2.098 178.898 176.870 -0.117 0.000 1.083 192 L CA 1.729 56.422 54.840 -0.244 0.000 0.752 192 L CB -0.253 41.533 42.059 -0.453 0.000 0.899 192 L HN 0.442 nan 8.230 nan 0.000 0.433 193 E N -0.660 119.504 120.200 -0.059 0.000 2.447 193 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 193 E C 1.052 177.623 176.600 -0.048 0.000 1.028 193 E CA 0.419 56.821 56.400 0.003 0.000 0.876 193 E CB 0.413 30.152 29.700 0.066 0.000 0.885 193 E HN 0.480 nan 8.360 nan 0.000 0.500 194 G N 2.123 110.862 108.800 -0.102 0.000 2.225 194 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 194 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 194 G C 0.102 174.952 174.900 -0.083 0.000 1.060 194 G CA -0.046 44.991 45.100 -0.105 0.000 0.833 194 G HN 0.187 nan 8.290 nan 0.000 0.498 195 I N 1.558 122.080 120.570 -0.080 0.000 2.588 195 I HA 0.285 4.455 4.170 -0.000 0.000 0.283 195 I C 1.527 177.565 176.117 -0.131 0.000 1.119 195 I CA 0.235 61.487 61.300 -0.081 0.000 1.419 195 I CB 1.062 39.027 38.000 -0.059 0.000 1.394 195 I HN 0.458 nan 8.210 nan 0.000 0.562 196 S N 3.236 118.855 115.700 -0.135 0.000 2.608 196 S HA 0.090 4.560 4.470 -0.000 0.000 0.261 196 S C 0.657 175.069 174.600 -0.312 0.000 1.314 196 S CA -0.636 57.453 58.200 -0.185 0.000 0.992 196 S CB 1.023 64.146 63.200 -0.129 0.000 0.935 196 S HN 0.582 nan 8.310 nan 0.000 0.564 197 D N 1.176 121.319 120.400 -0.427 0.000 2.182 197 D HA -0.014 4.625 4.640 -0.000 0.000 0.201 197 D C 2.064 178.133 176.300 -0.385 0.000 0.986 197 D CA 1.754 55.295 54.000 -0.764 0.000 0.847 197 D CB -0.712 39.725 40.800 -0.605 0.000 0.942 197 D HN 0.677 nan 8.370 nan 0.000 0.467 198 A N 0.746 123.448 122.820 -0.196 0.000 1.898 198 A HA -0.107 4.212 4.320 -0.000 0.000 0.214 198 A C 1.694 179.238 177.584 -0.066 0.000 1.183 198 A CA 1.162 53.146 52.037 -0.089 0.000 0.622 198 A CB -0.113 18.852 19.000 -0.057 0.000 0.824 198 A HN 0.002 nan 8.150 nan 0.000 0.444 199 D N -0.346 120.005 120.400 -0.083 0.000 2.277 199 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 199 D C 1.594 177.871 176.300 -0.037 0.000 0.962 199 D CA 0.574 54.544 54.000 -0.050 0.000 0.865 199 D CB -0.223 40.547 40.800 -0.050 0.000 0.939 199 D HN 0.370 nan 8.370 nan 0.000 0.510 200 I N 1.581 122.111 120.570 -0.066 0.000 2.335 200 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 200 I C 2.087 178.223 176.117 0.031 0.000 1.129 200 I CA 0.615 61.902 61.300 -0.022 0.000 1.402 200 I CB -0.258 37.717 38.000 -0.043 0.000 1.069 200 I HN -0.100 nan 8.210 nan 0.000 0.424 201 A N -0.111 122.733 122.820 0.039 0.000 2.019 201 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 201 A C 2.300 179.913 177.584 0.048 0.000 1.164 201 A CA 1.631 53.703 52.037 0.058 0.000 0.644 201 A CB -0.554 18.482 19.000 0.059 0.000 0.805 201 A HN 0.482 nan 8.150 nan 0.000 0.449 202 K N -1.017 119.404 120.400 0.034 0.000 2.062 202 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 202 K C 0.458 177.082 176.600 0.040 0.000 1.051 202 K CA 0.267 56.574 56.287 0.033 0.000 0.941 202 K CB -0.445 32.068 32.500 0.022 0.000 0.719 202 K HN 0.409 nan 8.250 nan 0.000 0.440 203 L N 2.813 124.061 121.223 0.042 0.000 2.628 203 L HA -0.065 4.275 4.340 -0.000 0.000 0.274 203 L C -0.361 176.546 176.870 0.062 0.000 1.209 203 L CA 0.500 55.373 54.840 0.055 0.000 0.930 203 L CB -0.189 41.905 42.059 0.059 0.000 1.183 203 L HN 0.080 nan 8.230 nan 0.000 0.492 204 N N 4.873 123.611 118.700 0.063 0.000 2.321 204 N HA 0.500 5.239 4.740 -0.000 0.000 0.299 204 N C -1.296 174.259 175.510 0.076 0.000 1.048 204 N CA -0.501 52.582 53.050 0.055 0.000 0.836 204 N CB 1.153 39.658 38.487 0.031 0.000 1.269 204 N HN 0.562 nan 8.380 nan 0.000 0.486 205 I N 4.259 124.877 120.570 0.079 0.000 2.354 205 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 205 I C -1.960 174.179 176.117 0.035 0.000 1.007 205 I CA -2.092 59.283 61.300 0.125 0.000 1.167 205 I CB 1.823 39.906 38.000 0.139 0.000 1.320 205 I HN 0.428 nan 8.210 nan 0.000 0.458 206 P HA 0.098 nan 4.420 nan 0.000 0.271 206 P C -0.226 177.046 177.300 -0.047 0.000 1.218 206 P CA -0.186 62.851 63.100 -0.105 0.000 0.780 206 P CB 0.632 32.178 31.700 -0.257 0.000 0.901 207 T N -2.666 111.863 114.554 -0.042 0.000 2.904 207 T HA 0.426 4.775 4.350 -0.000 0.000 0.290 207 T C 1.203 175.898 174.700 -0.009 0.000 1.018 207 T CA 0.233 62.316 62.100 -0.028 0.000 1.075 207 T CB 0.101 68.952 68.868 -0.028 0.000 0.986 207 T HN 0.793 nan 8.240 nan 0.000 0.523 208 G N 1.527 110.333 108.800 0.010 0.000 2.187 208 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.261 208 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.261 208 G C 0.026 174.944 174.900 0.030 0.000 1.000 208 G CA 0.455 45.569 45.100 0.023 0.000 0.718 208 G HN 0.947 nan 8.290 nan 0.000 0.519 209 I N 0.779 121.379 120.570 0.049 0.000 2.439 209 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 209 I C -2.334 173.887 176.117 0.172 0.000 1.023 209 I CA -2.496 58.861 61.300 0.094 0.000 1.100 209 I CB 2.327 40.355 38.000 0.048 0.000 1.238 209 I HN -0.189 nan 8.210 nan 0.000 0.445 210 P HA 0.105 nan 4.420 nan 0.000 0.268 210 P C -0.890 176.438 177.300 0.047 0.000 1.204 210 P CA -0.096 63.046 63.100 0.069 0.000 0.768 210 P CB 0.711 32.425 31.700 0.023 0.000 0.842 211 L N 4.352 125.537 121.223 -0.063 0.000 2.325 211 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 211 L C -1.055 175.630 176.870 -0.308 0.000 1.004 211 L CA -0.917 53.707 54.840 -0.360 0.000 0.823 211 L CB 1.430 43.258 42.059 -0.385 0.000 1.236 211 L HN 0.050 nan 8.230 nan 0.000 0.415 212 V N 5.472 125.037 119.914 -0.582 0.000 2.435 212 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 212 V C -0.587 175.076 176.094 -0.718 0.000 1.030 212 V CA -0.302 61.639 62.300 -0.598 0.000 0.881 212 V CB 1.613 32.926 31.823 -0.851 0.000 0.983 212 V HN 0.478 nan 8.190 nan 0.000 0.445 213 F N 2.556 122.301 119.950 -0.342 0.000 2.449 213 F HA 0.469 4.996 4.527 -0.000 0.000 0.342 213 F C 0.547 176.289 175.800 -0.097 0.000 1.127 213 F CA -0.499 57.381 58.000 -0.200 0.000 0.975 213 F CB 1.582 40.516 39.000 -0.111 0.000 1.146 213 F HN 0.452 nan 8.300 nan 0.000 0.444 214 E N 4.806 125.070 120.200 0.107 0.000 2.174 214 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 214 E C -0.951 175.738 176.600 0.147 0.000 0.992 214 E CA -0.467 56.006 56.400 0.122 0.000 0.803 214 E CB 1.578 31.356 29.700 0.130 0.000 1.090 214 E HN 0.492 nan 8.360 nan 0.000 0.396 215 L N 2.407 123.711 121.223 0.134 0.000 2.319 215 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 215 L C 0.098 177.020 176.870 0.086 0.000 1.011 215 L CA -1.107 53.810 54.840 0.127 0.000 0.818 215 L CB 1.357 43.503 42.059 0.144 0.000 1.316 215 L HN 0.575 nan 8.230 nan 0.000 0.432 216 D N -0.345 120.099 120.400 0.074 0.000 2.511 216 D HA 0.031 4.671 4.640 -0.000 0.000 0.276 216 D C 0.755 177.078 176.300 0.038 0.000 1.220 216 D CA -0.450 53.581 54.000 0.050 0.000 1.077 216 D CB 0.303 41.129 40.800 0.044 0.000 1.126 216 D HN 0.591 nan 8.370 nan 0.000 0.583 217 E N -0.384 119.830 120.200 0.024 0.000 2.401 217 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 217 E C 0.060 176.664 176.600 0.007 0.000 1.023 217 E CA 0.687 57.093 56.400 0.010 0.000 0.859 217 E CB -0.568 29.136 29.700 0.006 0.000 0.780 217 E HN 0.376 nan 8.360 nan 0.000 0.523 218 N N 0.680 119.393 118.700 0.022 0.000 2.235 218 N HA 0.079 4.819 4.740 -0.000 0.000 0.209 218 N C -0.015 175.529 175.510 0.057 0.000 1.122 218 N CA -0.179 52.888 53.050 0.028 0.000 0.845 218 N CB 0.529 39.033 38.487 0.028 0.000 1.004 218 N HN -0.031 nan 8.380 nan 0.000 0.499 219 L N -0.100 121.160 121.223 0.062 0.000 4.040 219 L HA -0.254 4.085 4.340 -0.000 0.000 0.410 219 L C 0.423 177.390 176.870 0.162 0.000 1.187 219 L CA 1.141 56.056 54.840 0.125 0.000 0.956 219 L CB -2.018 40.126 42.059 0.142 0.000 2.022 219 L HN 0.309 nan 8.230 nan 0.000 0.897 220 K N 0.458 120.920 120.400 0.103 0.000 2.182 220 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 220 K C -2.322 174.339 176.600 0.101 0.000 0.957 220 K CA -2.057 54.279 56.287 0.081 0.000 0.842 220 K CB 1.750 34.277 32.500 0.045 0.000 1.099 220 K HN -0.233 nan 8.250 nan 0.000 0.438 221 P HA -0.108 nan 4.420 nan 0.000 0.257 221 P C -0.141 177.218 177.300 0.098 0.000 1.162 221 P CA 0.461 63.656 63.100 0.159 0.000 0.762 221 P CB 0.588 32.393 31.700 0.176 0.000 0.753 222 S N 3.431 119.187 115.700 0.093 0.000 2.461 222 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 222 S C 0.611 175.244 174.600 0.055 0.000 1.005 222 S CA 0.552 58.792 58.200 0.067 0.000 0.942 222 S CB -0.449 62.791 63.200 0.067 0.000 0.776 222 S HN 0.562 nan 8.310 nan 0.000 0.514 223 K N 0.170 120.607 120.400 0.061 0.000 2.533 223 K HA 0.581 4.900 4.320 -0.000 0.000 0.284 223 K C -3.506 173.114 176.600 0.034 0.000 1.025 223 K CA -2.173 54.141 56.287 0.045 0.000 0.900 223 K CB 0.217 32.748 32.500 0.050 0.000 1.519 223 K HN -0.168 nan 8.250 nan 0.000 0.432 224 P HA -0.013 nan 4.420 nan 0.000 0.274 224 P C -0.279 176.963 177.300 -0.098 0.000 1.231 224 P CA -0.252 62.826 63.100 -0.036 0.000 0.790 224 P CB 1.058 32.743 31.700 -0.025 0.000 0.951 225 S N 1.856 117.343 115.700 -0.355 0.000 2.576 225 S HA 0.298 4.768 4.470 -0.000 0.000 0.272 225 S C -0.503 173.868 174.600 -0.383 0.000 1.352 225 S CA -0.044 57.709 58.200 -0.744 0.000 1.021 225 S CB -0.416 61.884 63.200 -1.500 0.000 0.887 225 S HN 0.538 nan 8.310 nan 0.000 0.542 226 Y N -1.678 118.325 120.300 -0.494 0.000 2.482 226 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 226 Y C -1.358 174.332 175.900 -0.351 0.000 1.091 226 Y CA -1.751 56.156 58.100 -0.322 0.000 1.027 226 Y CB 0.027 38.387 38.460 -0.167 0.000 1.306 226 Y HN 0.593 nan 8.280 nan 0.000 0.446 227 Y N 2.672 122.994 120.300 0.037 0.000 2.314 227 Y HA 0.260 4.809 4.550 -0.000 0.000 0.334 227 Y C 1.289 177.253 175.900 0.107 0.000 1.266 227 Y CA -0.459 57.649 58.100 0.013 0.000 1.391 227 Y CB 0.977 39.440 38.460 0.005 0.000 1.306 227 Y HN 0.760 nan 8.280 nan 0.000 0.558 228 L N 0.787 122.143 121.223 0.222 0.000 2.492 228 L HA 0.019 4.358 4.340 -0.000 0.000 0.223 228 L C 0.094 177.038 176.870 0.125 0.000 1.132 228 L CA 0.904 55.843 54.840 0.165 0.000 0.850 228 L CB 0.057 42.175 42.059 0.099 0.000 0.966 228 L HN 0.590 nan 8.230 nan 0.000 0.454 229 D N -0.829 119.653 120.400 0.137 0.000 2.405 229 D HA 0.194 4.834 4.640 -0.000 0.000 0.264 229 D C -1.901 174.449 176.300 0.085 0.000 1.240 229 D CA -1.729 52.318 54.000 0.078 0.000 0.893 229 D CB 1.299 42.125 40.800 0.042 0.000 1.198 229 D HN -0.174 nan 8.370 nan 0.000 0.514 230 P HA -0.143 nan 4.420 nan 0.000 0.216 230 P C 1.172 178.491 177.300 0.031 0.000 1.150 230 P CA 1.060 64.222 63.100 0.103 0.000 0.837 230 P CB 0.496 32.249 31.700 0.088 0.000 0.786 231 E N 0.142 120.351 120.200 0.014 0.000 2.028 231 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 231 E C 2.158 178.741 176.600 -0.029 0.000 0.988 231 E CA 1.626 58.022 56.400 -0.006 0.000 0.799 231 E CB -1.442 28.257 29.700 -0.002 0.000 0.755 231 E HN 0.190 nan 8.360 nan 0.000 0.447 232 A N 1.601 124.401 122.820 -0.033 0.000 2.019 232 A HA 0.004 4.323 4.320 -0.000 0.000 0.219 232 A C 2.372 179.890 177.584 -0.110 0.000 1.164 232 A CA 1.924 53.928 52.037 -0.054 0.000 0.644 232 A CB -0.467 18.510 19.000 -0.038 0.000 0.805 232 A HN 0.283 nan 8.150 nan 0.000 0.449 233 A N -0.748 121.969 122.820 -0.172 0.000 2.021 233 A HA 0.419 4.739 4.320 -0.000 0.000 0.216 233 A C 2.209 179.632 177.584 -0.268 0.000 1.163 233 A CA 1.302 53.117 52.037 -0.370 0.000 0.676 233 A CB -0.507 18.030 19.000 -0.771 0.000 0.818 233 A HN 0.936 nan 8.150 nan 0.000 0.453 234 A N -0.855 121.884 122.820 -0.134 0.000 2.178 234 A HA 0.626 4.946 4.320 -0.000 0.000 0.211 234 A C 1.302 178.855 177.584 -0.052 0.000 1.157 234 A CA 0.874 52.869 52.037 -0.069 0.000 0.780 234 A CB -0.467 18.518 19.000 -0.024 0.000 0.828 234 A HN 0.790 nan 8.150 nan 0.000 0.476 235 A N 0.000 122.785 122.820 -0.058 0.000 2.254 235 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 235 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 235 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486