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 4pgm_1_A 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 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 K N 1.668 122.112 120.400 0.074 0.000 2.507 2 K HA 0.679 5.011 4.320 0.019 0.000 0.252 2 K C -1.587 175.066 176.600 0.088 0.000 0.943 2 K CA -0.785 55.551 56.287 0.082 0.000 0.808 2 K CB 1.682 34.223 32.500 0.068 0.000 1.142 2 K HN 0.420 nan 8.250 nan 0.000 0.426 3 L N 4.588 125.880 121.223 0.114 0.000 2.346 3 L HA 0.549 4.900 4.340 0.019 0.000 0.276 3 L C -1.545 175.382 176.870 0.095 0.000 1.006 3 L CA -0.585 54.332 54.840 0.128 0.000 0.817 3 L CB 1.998 44.160 42.059 0.172 0.000 1.272 3 L HN 0.325 nan 8.230 nan 0.000 0.421 4 V N 5.579 125.530 119.914 0.061 0.000 2.407 4 V HA 0.501 4.632 4.120 0.019 0.000 0.291 4 V C -0.434 175.675 176.094 0.025 0.000 1.018 4 V CA -0.762 61.539 62.300 0.001 0.000 0.842 4 V CB 1.311 33.118 31.823 -0.026 0.000 0.996 4 V HN 0.494 nan 8.190 nan 0.000 0.426 5 L N 5.018 126.248 121.223 0.012 0.000 2.334 5 L HA 0.733 5.084 4.340 0.019 0.000 0.275 5 L C -0.155 176.716 176.870 0.001 0.000 1.036 5 L CA -0.527 54.327 54.840 0.024 0.000 0.807 5 L CB 1.750 43.840 42.059 0.052 0.000 1.231 5 L HN 0.450 nan 8.230 nan 0.000 0.438 6 V N 3.100 123.024 119.914 0.017 0.000 2.577 6 V HA 0.368 4.499 4.120 0.019 0.000 0.294 6 V C 0.053 176.164 176.094 0.028 0.000 1.052 6 V CA -0.783 61.531 62.300 0.023 0.000 0.891 6 V CB 2.197 34.032 31.823 0.019 0.000 1.017 6 V HN 0.746 nan 8.190 nan 0.000 0.436 7 R N 3.406 123.928 120.500 0.036 0.000 2.308 7 R HA 0.401 4.752 4.340 0.019 0.000 0.305 7 R C 0.249 176.558 176.300 0.014 0.000 1.053 7 R CA -0.499 55.612 56.100 0.018 0.000 0.957 7 R CB 0.677 30.979 30.300 0.003 0.000 1.022 7 R HN 0.977 nan 8.270 nan 0.000 0.461 8 H N 1.551 120.628 119.070 0.012 0.000 2.836 8 H HA 0.279 4.846 4.556 0.018 0.000 0.368 8 H C 0.609 175.974 175.328 0.061 0.000 1.164 8 H CA -0.090 55.977 56.048 0.033 0.000 1.425 8 H CB 0.598 30.384 29.762 0.040 0.000 1.414 8 H HN 0.710 nan 8.280 nan 0.000 0.614 9 G N 0.610 109.471 108.800 0.102 0.000 2.504 9 G HA2 0.086 4.057 3.960 0.019 0.000 0.257 9 G HA3 0.086 4.057 3.960 0.019 0.000 0.257 9 G C -0.498 174.467 174.900 0.107 0.000 1.451 9 G CA -0.849 44.281 45.100 0.050 0.000 1.059 9 G HN 0.848 nan 8.290 nan 0.000 0.550 10 Q N -0.490 119.370 119.800 0.100 0.000 2.337 10 Q HA 0.369 4.720 4.340 0.019 0.000 0.270 10 Q C 0.523 176.626 176.000 0.172 0.000 1.002 10 Q CA -0.238 55.641 55.803 0.126 0.000 0.888 10 Q CB 0.575 29.365 28.738 0.086 0.000 1.222 10 Q HN 0.605 nan 8.270 nan 0.000 0.400 11 S N 1.404 117.224 115.700 0.200 0.000 2.745 11 S HA 0.165 4.646 4.470 0.019 0.000 0.292 11 S C 0.577 175.280 174.600 0.173 0.000 1.133 11 S CA -0.271 58.036 58.200 0.179 0.000 0.998 11 S CB 1.194 64.508 63.200 0.190 0.000 1.087 11 S HN 0.812 nan 8.310 nan 0.000 0.551 12 E N -0.700 119.601 120.200 0.168 0.000 2.516 12 E HA -0.052 4.310 4.350 0.019 0.000 0.199 12 E C 0.321 177.135 176.600 0.356 0.000 1.069 12 E CA 0.269 56.793 56.400 0.207 0.000 0.876 12 E CB -0.172 29.633 29.700 0.174 0.000 0.843 12 E HN 0.748 nan 8.360 nan 0.000 0.530 13 W N 1.581 122.903 121.300 0.036 0.000 2.630 13 W HA 0.149 4.821 4.660 0.019 0.000 0.275 13 W C 2.159 178.676 176.519 -0.003 0.000 1.192 13 W CA 0.055 57.407 57.345 0.013 0.000 1.410 13 W CB -0.567 28.905 29.460 0.020 0.000 1.075 13 W HN 0.130 nan 8.180 nan 0.000 0.581 14 N N 1.279 120.127 118.700 0.246 0.000 2.120 14 N HA -0.219 4.532 4.740 0.019 0.000 0.188 14 N C 1.583 177.131 175.510 0.063 0.000 1.024 14 N CA 1.858 54.984 53.050 0.126 0.000 0.852 14 N CB -0.392 38.181 38.487 0.142 0.000 1.003 14 N HN 0.322 nan 8.380 nan 0.000 0.424 15 E N 0.164 120.417 120.200 0.089 0.000 2.171 15 E HA -0.133 4.228 4.350 0.019 0.000 0.197 15 E C 0.686 177.295 176.600 0.015 0.000 0.997 15 E CA 1.092 57.526 56.400 0.055 0.000 0.810 15 E CB 0.103 29.851 29.700 0.080 0.000 0.738 15 E HN 0.337 nan 8.360 nan 0.000 0.467 16 K N 0.073 120.471 120.400 -0.004 0.000 2.437 16 K HA 0.114 4.445 4.320 0.019 0.000 0.205 16 K C -0.173 176.337 176.600 -0.150 0.000 1.026 16 K CA -0.014 56.228 56.287 -0.076 0.000 1.153 16 K CB 0.009 32.447 32.500 -0.104 0.000 0.863 16 K HN 0.170 nan 8.250 nan 0.000 0.502 17 N N 1.409 120.032 118.700 -0.128 0.000 2.758 17 N HA -0.181 4.570 4.740 0.019 0.000 0.248 17 N C -1.255 174.070 175.510 -0.308 0.000 1.076 17 N CA 0.003 52.939 53.050 -0.190 0.000 0.696 17 N CB -0.641 37.741 38.487 -0.174 0.000 0.979 17 N HN 0.176 nan 8.380 nan 0.000 0.550 18 L N 1.242 122.285 121.223 -0.300 0.000 2.346 18 L HA 0.553 4.904 4.340 0.019 0.000 0.276 18 L C 0.123 176.880 176.870 -0.188 0.000 1.006 18 L CA -0.879 53.715 54.840 -0.411 0.000 0.817 18 L CB 0.999 42.586 42.059 -0.786 0.000 1.272 18 L HN -0.099 nan 8.230 nan 0.000 0.421 19 F N 0.887 120.723 119.950 -0.190 0.000 2.459 19 F HA 0.155 4.693 4.527 0.018 0.000 0.346 19 F C 1.377 177.224 175.800 0.079 0.000 1.128 19 F CA 0.162 58.020 58.000 -0.236 0.000 1.268 19 F CB 0.989 39.638 39.000 -0.586 0.000 1.161 19 F HN 0.504 nan 8.300 nan 0.000 0.583 20 T N 0.283 115.067 114.554 0.384 0.000 3.111 20 T HA 0.366 4.727 4.350 0.019 0.000 0.236 20 T C 1.453 176.327 174.700 0.290 0.000 0.984 20 T CA 0.467 62.802 62.100 0.392 0.000 1.195 20 T CB -0.567 68.477 68.868 0.292 0.000 0.929 20 T HN 0.914 nan 8.240 nan 0.000 0.431 21 G N 1.029 110.045 108.800 0.359 0.000 2.574 21 G HA2 -0.281 3.691 3.960 0.019 0.000 0.301 21 G HA3 -0.281 3.691 3.960 0.019 0.000 0.301 21 G C 0.319 175.363 174.900 0.239 0.000 1.166 21 G CA 0.549 45.821 45.100 0.285 0.000 0.971 21 G HN 0.450 nan 8.290 nan 0.000 0.542 22 W N 1.440 122.648 121.300 -0.153 0.000 3.316 22 W HA 0.559 5.230 4.660 0.019 0.000 0.327 22 W C 1.059 177.555 176.519 -0.038 0.000 1.232 22 W CA -0.020 57.277 57.345 -0.081 0.000 1.805 22 W CB -0.310 29.149 29.460 -0.002 0.000 1.090 22 W HN 0.360 nan 8.180 nan 0.000 0.654 23 V N 1.289 121.265 119.914 0.104 0.000 2.715 23 V HA -0.076 4.056 4.120 0.019 0.000 0.299 23 V C 0.493 176.501 176.094 -0.144 0.000 1.054 23 V CA -0.094 62.192 62.300 -0.023 0.000 1.077 23 V CB 1.023 32.746 31.823 -0.166 0.000 0.972 23 V HN -0.187 nan 8.190 nan 0.000 0.484 24 D N 3.184 123.494 120.400 -0.148 0.000 2.994 24 D HA 0.129 4.780 4.640 0.019 0.000 0.240 24 D C -0.057 176.100 176.300 -0.238 0.000 1.195 24 D CA 0.055 53.956 54.000 -0.164 0.000 0.957 24 D CB 0.279 41.014 40.800 -0.109 0.000 1.105 24 D HN 0.340 nan 8.370 nan 0.000 0.477 25 V N 1.640 121.342 119.914 -0.353 0.000 2.843 25 V HA 0.077 4.208 4.120 0.019 0.000 0.305 25 V C 0.525 176.497 176.094 -0.203 0.000 1.065 25 V CA -0.373 61.676 62.300 -0.419 0.000 1.116 25 V CB 0.977 32.401 31.823 -0.665 0.000 0.968 25 V HN 0.253 nan 8.190 nan 0.000 0.487 26 K N 3.924 124.239 120.400 -0.141 0.000 2.180 26 K HA 0.277 4.609 4.320 0.019 0.000 0.251 26 K C -0.592 176.001 176.600 -0.012 0.000 1.014 26 K CA -0.666 55.585 56.287 -0.060 0.000 0.913 26 K CB 0.890 33.373 32.500 -0.028 0.000 1.008 26 K HN 0.601 nan 8.250 nan 0.000 0.490 27 L N 2.429 123.657 121.223 0.008 0.000 2.326 27 L HA 0.156 4.507 4.340 0.019 0.000 0.278 27 L C -0.204 176.702 176.870 0.060 0.000 1.092 27 L CA 0.423 55.294 54.840 0.052 0.000 0.810 27 L CB 1.177 43.264 42.059 0.047 0.000 1.153 27 L HN 0.749 nan 8.230 nan 0.000 0.439 28 S N 3.600 119.348 115.700 0.081 0.000 2.614 28 S HA 0.461 4.942 4.470 0.019 0.000 0.265 28 S C 1.328 175.963 174.600 0.058 0.000 1.303 28 S CA -0.169 58.074 58.200 0.071 0.000 1.000 28 S CB 1.109 64.358 63.200 0.081 0.000 0.935 28 S HN 0.921 nan 8.310 nan 0.000 0.551 29 A N 1.524 124.373 122.820 0.048 0.000 2.032 29 A HA -0.127 4.204 4.320 0.019 0.000 0.221 29 A C 2.137 179.746 177.584 0.040 0.000 1.165 29 A CA 1.630 53.691 52.037 0.040 0.000 0.645 29 A CB -0.765 18.256 19.000 0.034 0.000 0.807 29 A HN 0.905 nan 8.150 nan 0.000 0.453 30 K N -1.084 119.343 120.400 0.045 0.000 2.103 30 K HA -0.032 4.300 4.320 0.019 0.000 0.204 30 K C 2.186 178.815 176.600 0.049 0.000 1.052 30 K CA 0.877 57.190 56.287 0.043 0.000 0.945 30 K CB -0.339 32.186 32.500 0.042 0.000 0.722 30 K HN 0.452 nan 8.250 nan 0.000 0.443 31 G N 1.596 110.435 108.800 0.065 0.000 2.402 31 G HA2 -0.267 3.704 3.960 0.019 0.000 0.216 31 G HA3 -0.267 3.704 3.960 0.019 0.000 0.216 31 G C 1.316 176.256 174.900 0.066 0.000 1.162 31 G CA 0.397 45.545 45.100 0.080 0.000 0.777 31 G HN 0.300 nan 8.290 nan 0.000 0.539 32 Q N -0.104 119.729 119.800 0.055 0.000 2.181 32 Q HA -0.172 4.180 4.340 0.019 0.000 0.205 32 Q C 2.636 178.658 176.000 0.037 0.000 0.980 32 Q CA 1.435 57.263 55.803 0.042 0.000 0.862 32 Q CB -0.196 28.563 28.738 0.035 0.000 0.905 32 Q HN 0.601 nan 8.270 nan 0.000 0.429 33 Q N 0.593 120.414 119.800 0.036 0.000 2.083 33 Q HA -0.128 4.223 4.340 0.019 0.000 0.198 33 Q C 1.801 177.820 176.000 0.031 0.000 0.969 33 Q CA 0.958 56.780 55.803 0.031 0.000 0.838 33 Q CB 0.101 28.856 28.738 0.028 0.000 0.900 33 Q HN 0.440 nan 8.270 nan 0.000 0.436 34 E N 0.840 121.062 120.200 0.036 0.000 2.153 34 E HA -0.179 4.182 4.350 0.019 0.000 0.194 34 E C 1.933 178.555 176.600 0.038 0.000 0.988 34 E CA 0.919 57.340 56.400 0.036 0.000 0.811 34 E CB -0.103 29.620 29.700 0.038 0.000 0.746 34 E HN 0.336 nan 8.360 nan 0.000 0.466 35 A N 1.568 124.413 122.820 0.042 0.000 1.873 35 A HA -0.058 4.273 4.320 0.019 0.000 0.215 35 A C 2.425 180.027 177.584 0.029 0.000 1.186 35 A CA 1.506 53.566 52.037 0.038 0.000 0.616 35 A CB -0.640 18.384 19.000 0.040 0.000 0.823 35 A HN 0.285 nan 8.150 nan 0.000 0.442 36 A N -0.191 122.646 122.820 0.028 0.000 1.978 36 A HA -0.171 4.161 4.320 0.019 0.000 0.220 36 A C 2.165 179.764 177.584 0.025 0.000 1.170 36 A CA 2.173 54.225 52.037 0.025 0.000 0.636 36 A CB -0.422 18.592 19.000 0.024 0.000 0.810 36 A HN 0.493 nan 8.150 nan 0.000 0.448 37 R N 0.147 120.663 120.500 0.026 0.000 2.075 37 R HA 0.051 4.403 4.340 0.019 0.000 0.232 37 R C 2.114 178.431 176.300 0.027 0.000 1.126 37 R CA 1.837 57.953 56.100 0.026 0.000 0.963 37 R CB -0.827 29.488 30.300 0.026 0.000 0.858 37 R HN 0.350 nan 8.270 nan 0.000 0.435 38 A N -0.244 122.593 122.820 0.029 0.000 1.902 38 A HA -0.016 4.315 4.320 0.019 0.000 0.217 38 A C 2.387 179.983 177.584 0.020 0.000 1.181 38 A CA 1.646 53.699 52.037 0.028 0.000 0.623 38 A CB -1.404 17.614 19.000 0.029 0.000 0.818 38 A HN 0.535 nan 8.150 nan 0.000 0.443 39 G N -0.849 107.963 108.800 0.020 0.000 2.408 39 G HA2 -0.174 3.797 3.960 0.019 0.000 0.217 39 G HA3 -0.174 3.797 3.960 0.019 0.000 0.217 39 G C 1.447 176.361 174.900 0.023 0.000 1.150 39 G CA 1.233 46.344 45.100 0.018 0.000 0.776 39 G HN 0.508 nan 8.290 nan 0.000 0.542 40 E N -0.168 120.047 120.200 0.025 0.000 2.072 40 E HA -0.035 4.326 4.350 0.019 0.000 0.191 40 E C 2.508 179.123 176.600 0.024 0.000 0.985 40 E CA 0.315 56.731 56.400 0.027 0.000 0.801 40 E CB -0.251 29.465 29.700 0.026 0.000 0.750 40 E HN 0.206 nan 8.360 nan 0.000 0.452 41 L N 0.050 121.286 121.223 0.021 0.000 2.046 41 L HA -0.150 4.202 4.340 0.019 0.000 0.208 41 L C 2.157 179.028 176.870 0.001 0.000 1.077 41 L CA 1.257 56.108 54.840 0.018 0.000 0.747 41 L CB -1.200 40.875 42.059 0.027 0.000 0.896 41 L HN 0.245 nan 8.230 nan 0.000 0.432 42 L N -0.182 121.039 121.223 -0.003 0.000 1.989 42 L HA -0.246 4.105 4.340 0.019 0.000 0.211 42 L C 2.633 179.479 176.870 -0.040 0.000 1.071 42 L CA 1.810 56.634 54.840 -0.027 0.000 0.749 42 L CB -0.843 41.211 42.059 -0.009 0.000 0.890 42 L HN 0.285 nan 8.230 nan 0.000 0.431 43 K N -0.695 119.715 120.400 0.016 0.000 2.025 43 K HA -0.223 4.108 4.320 0.019 0.000 0.207 43 K C 2.154 178.771 176.600 0.029 0.000 1.049 43 K CA 1.599 57.922 56.287 0.060 0.000 0.933 43 K CB -0.152 32.399 32.500 0.086 0.000 0.714 43 K HN 0.346 nan 8.250 nan 0.000 0.438 44 E N 0.235 120.445 120.200 0.018 0.000 2.085 44 E HA -0.190 4.171 4.350 0.019 0.000 0.194 44 E C 1.244 177.837 176.600 -0.011 0.000 0.994 44 E CA 1.170 57.578 56.400 0.014 0.000 0.801 44 E CB 0.245 29.955 29.700 0.017 0.000 0.743 44 E HN 0.102 nan 8.360 nan 0.000 0.453 45 K N 0.412 120.792 120.400 -0.034 0.000 2.444 45 K HA 0.034 4.366 4.320 0.019 0.000 0.193 45 K C 0.094 176.617 176.600 -0.127 0.000 1.024 45 K CA 0.244 56.502 56.287 -0.048 0.000 1.077 45 K CB 0.297 32.792 32.500 -0.009 0.000 0.833 45 K HN 0.122 nan 8.250 nan 0.000 0.517 46 K N 0.195 120.447 120.400 -0.247 0.000 3.203 46 K HA -0.089 4.242 4.320 0.019 0.000 0.270 46 K C -0.888 175.217 176.600 -0.825 0.000 1.132 46 K CA 0.165 56.067 56.287 -0.642 0.000 0.794 46 K CB -1.986 30.299 32.500 -0.358 0.000 1.270 46 K HN -0.116 nan 8.250 nan 0.000 0.491 47 V N 2.134 121.715 119.914 -0.554 0.000 2.288 47 V HA 0.192 4.323 4.120 0.019 0.000 0.266 47 V C -0.241 175.693 176.094 -0.267 0.000 1.048 47 V CA -0.410 61.699 62.300 -0.319 0.000 0.842 47 V CB -0.302 31.438 31.823 -0.138 0.000 1.064 47 V HN 0.131 nan 8.190 nan 0.000 0.472 48 Y N 6.554 126.864 120.300 0.016 0.000 2.676 48 Y HA 0.380 4.937 4.550 0.012 0.000 0.338 48 Y C -1.751 174.135 175.900 -0.024 0.000 1.057 48 Y CA -3.702 54.398 58.100 -0.001 0.000 1.314 48 Y CB 0.155 38.632 38.460 0.028 0.000 1.164 48 Y HN 0.445 nan 8.280 nan 0.000 0.509 49 P HA 0.025 nan 4.420 nan 0.000 0.269 49 P C -0.151 177.114 177.300 -0.058 0.000 1.209 49 P CA 0.111 63.212 63.100 0.003 0.000 0.776 49 P CB 1.897 33.576 31.700 -0.035 0.000 0.876 50 D N 0.496 120.874 120.400 -0.037 0.000 2.380 50 D HA 0.113 4.764 4.640 0.019 0.000 0.212 50 D C 0.382 176.617 176.300 -0.108 0.000 1.021 50 D CA 0.748 54.714 54.000 -0.057 0.000 0.884 50 D CB 0.715 41.538 40.800 0.038 0.000 1.001 50 D HN 0.129 nan 8.370 nan 0.000 0.506 51 V N 1.079 120.942 119.914 -0.085 0.000 3.049 51 V HA 0.397 4.528 4.120 0.019 0.000 0.309 51 V C -1.118 174.896 176.094 -0.133 0.000 1.148 51 V CA -1.033 61.190 62.300 -0.129 0.000 0.990 51 V CB 3.083 34.844 31.823 -0.104 0.000 1.039 51 V HN -0.089 nan 8.190 nan 0.000 0.430 52 L N 2.929 124.019 121.223 -0.222 0.000 2.362 52 L HA 0.737 5.088 4.340 0.019 0.000 0.275 52 L C -1.719 174.993 176.870 -0.263 0.000 0.998 52 L CA -0.009 54.737 54.840 -0.155 0.000 0.820 52 L CB 1.585 43.566 42.059 -0.130 0.000 1.270 52 L HN 0.578 nan 8.230 nan 0.000 0.415 53 Y N 2.739 123.055 120.300 0.027 0.000 2.409 53 Y HA 0.753 5.312 4.550 0.015 0.000 0.343 53 Y C 0.449 176.366 175.900 0.029 0.000 0.973 53 Y CA -0.104 58.036 58.100 0.068 0.000 1.064 53 Y CB 2.338 40.879 38.460 0.135 0.000 1.207 53 Y HN 0.775 nan 8.280 nan 0.000 0.452 54 T N -1.748 112.902 114.554 0.159 0.000 2.778 54 T HA 0.698 5.060 4.350 0.019 0.000 0.293 54 T C -0.132 174.584 174.700 0.026 0.000 1.144 54 T CA -0.712 61.417 62.100 0.050 0.000 1.010 54 T CB 1.116 69.983 68.868 -0.003 0.000 1.325 54 T HN 0.566 nan 8.240 nan 0.000 0.515 55 S N 0.248 115.943 115.700 -0.009 0.000 2.566 55 S HA 0.505 4.987 4.470 0.019 0.000 0.277 55 S C 0.493 175.097 174.600 0.006 0.000 1.150 55 S CA -0.904 57.304 58.200 0.014 0.000 1.032 55 S CB 0.253 63.546 63.200 0.154 0.000 1.157 55 S HN 0.670 nan 8.310 nan 0.000 0.507 56 K N 0.198 120.599 120.400 0.000 0.000 2.410 56 K HA 0.396 4.727 4.320 0.019 0.000 0.200 56 K C -0.540 176.015 176.600 -0.075 0.000 1.023 56 K CA 0.061 56.321 56.287 -0.044 0.000 1.149 56 K CB -0.556 31.924 32.500 -0.033 0.000 0.859 56 K HN 0.506 nan 8.250 nan 0.000 0.514 57 L N 0.907 122.116 121.223 -0.024 0.000 2.272 57 L HA 0.195 4.547 4.340 0.019 0.000 0.289 57 L C 1.366 178.213 176.870 -0.039 0.000 1.032 57 L CA -0.357 54.456 54.840 -0.045 0.000 0.810 57 L CB 1.682 43.709 42.059 -0.052 0.000 1.205 57 L HN -0.044 nan 8.230 nan 0.000 0.422 58 S N 2.239 117.894 115.700 -0.075 0.000 2.380 58 S HA -0.239 4.242 4.470 0.019 0.000 0.229 58 S C 1.898 176.450 174.600 -0.081 0.000 1.043 58 S CA 1.889 60.046 58.200 -0.073 0.000 1.038 58 S CB -0.289 62.866 63.200 -0.075 0.000 0.872 58 S HN 0.726 nan 8.310 nan 0.000 0.456 59 R N 1.775 122.201 120.500 -0.123 0.000 2.120 59 R HA 0.045 4.396 4.340 0.019 0.000 0.234 59 R C 2.289 178.484 176.300 -0.176 0.000 1.123 59 R CA 1.327 57.321 56.100 -0.177 0.000 0.975 59 R CB -0.639 29.457 30.300 -0.340 0.000 0.866 59 R HN 0.401 nan 8.270 nan 0.000 0.446 60 A N 1.940 124.657 122.820 -0.172 0.000 1.898 60 A HA 0.043 4.374 4.320 0.019 0.000 0.214 60 A C 2.270 179.810 177.584 -0.074 0.000 1.183 60 A CA 0.768 52.713 52.037 -0.153 0.000 0.622 60 A CB -0.307 18.526 19.000 -0.279 0.000 0.824 60 A HN 0.230 nan 8.150 nan 0.000 0.444 61 I N -0.576 119.958 120.570 -0.060 0.000 2.142 61 I HA -0.317 3.864 4.170 0.019 0.000 0.240 61 I C 2.825 178.923 176.117 -0.031 0.000 1.078 61 I CA 1.544 62.819 61.300 -0.042 0.000 1.343 61 I CB -0.515 37.460 38.000 -0.041 0.000 1.046 61 I HN 0.412 nan 8.210 nan 0.000 0.405 62 Q N 0.277 120.059 119.800 -0.030 0.000 2.096 62 Q HA -0.205 4.146 4.340 0.019 0.000 0.204 62 Q C 2.304 178.303 176.000 -0.002 0.000 0.982 62 Q CA 2.374 58.168 55.803 -0.015 0.000 0.850 62 Q CB -0.238 28.493 28.738 -0.012 0.000 0.901 62 Q HN 0.530 nan 8.270 nan 0.000 0.422 63 T N 0.826 115.383 114.554 0.005 0.000 2.635 63 T HA -0.222 4.139 4.350 0.019 0.000 0.267 63 T C 1.807 176.512 174.700 0.009 0.000 1.040 63 T CA 1.574 63.689 62.100 0.025 0.000 1.156 63 T CB -0.363 68.538 68.868 0.055 0.000 0.863 63 T HN 0.440 nan 8.240 nan 0.000 0.430 64 A N 1.817 124.633 122.820 -0.005 0.000 1.877 64 A HA -0.159 4.172 4.320 0.019 0.000 0.216 64 A C 2.148 179.720 177.584 -0.020 0.000 1.186 64 A CA 1.887 53.914 52.037 -0.016 0.000 0.620 64 A CB -0.965 18.019 19.000 -0.026 0.000 0.822 64 A HN 0.640 nan 8.150 nan 0.000 0.443 65 N N -0.597 118.092 118.700 -0.018 0.000 2.192 65 N HA -0.147 4.605 4.740 0.019 0.000 0.188 65 N C 1.542 177.048 175.510 -0.007 0.000 1.013 65 N CA 1.549 54.589 53.050 -0.015 0.000 0.863 65 N CB -0.254 38.225 38.487 -0.013 0.000 0.990 65 N HN 0.566 nan 8.380 nan 0.000 0.430 66 I N 0.275 120.845 120.570 -0.000 0.000 2.628 66 I HA -0.016 4.166 4.170 0.019 0.000 0.255 66 I C 2.418 178.539 176.117 0.007 0.000 1.119 66 I CA 0.170 61.474 61.300 0.007 0.000 1.448 66 I CB -0.207 37.802 38.000 0.015 0.000 1.133 66 I HN 0.030 nan 8.210 nan 0.000 0.438 67 A N 1.201 124.024 122.820 0.006 0.000 1.883 67 A HA -0.198 4.134 4.320 0.019 0.000 0.217 67 A C 2.170 179.752 177.584 -0.003 0.000 1.186 67 A CA 1.625 53.665 52.037 0.005 0.000 0.624 67 A CB -0.775 18.228 19.000 0.005 0.000 0.822 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 L N 0.001 121.212 121.223 -0.020 0.000 2.083 68 L HA -0.129 4.223 4.340 0.019 0.000 0.209 68 L C 2.485 179.341 176.870 -0.023 0.000 1.083 68 L CA 1.951 56.766 54.840 -0.041 0.000 0.752 68 L CB -1.074 40.941 42.059 -0.073 0.000 0.899 68 L HN 0.543 nan 8.230 nan 0.000 0.433 69 E N 0.065 120.261 120.200 -0.007 0.000 2.077 69 E HA -0.218 4.143 4.350 0.019 0.000 0.193 69 E C 1.849 178.461 176.600 0.020 0.000 0.989 69 E CA 1.101 57.506 56.400 0.009 0.000 0.800 69 E CB 0.246 29.953 29.700 0.012 0.000 0.746 69 E HN 0.357 nan 8.360 nan 0.000 0.452 70 K N -0.158 120.254 120.400 0.020 0.000 2.217 70 K HA 0.021 4.352 4.320 0.019 0.000 0.202 70 K C 1.813 178.435 176.600 0.037 0.000 1.051 70 K CA 0.869 57.173 56.287 0.028 0.000 0.952 70 K CB -0.080 32.436 32.500 0.025 0.000 0.736 70 K HN 0.104 nan 8.250 nan 0.000 0.453 71 A N 1.008 123.847 122.820 0.032 0.000 2.218 71 A HA -0.035 4.296 4.320 0.019 0.000 0.209 71 A C 0.022 177.644 177.584 0.064 0.000 1.168 71 A CA 0.175 52.243 52.037 0.052 0.000 0.804 71 A CB -0.063 18.959 19.000 0.036 0.000 0.834 71 A HN 0.337 nan 8.150 nan 0.000 0.482 72 D N -1.017 119.410 120.400 0.045 0.000 2.723 72 D HA -0.126 4.525 4.640 0.019 0.000 0.236 72 D C -0.035 176.297 176.300 0.053 0.000 1.138 72 D CA 0.596 54.635 54.000 0.065 0.000 0.676 72 D CB -0.486 40.366 40.800 0.086 0.000 1.069 72 D HN 0.549 nan 8.370 nan 0.000 0.430 73 R N 0.265 120.723 120.500 -0.071 0.000 2.661 73 R HA 0.087 4.438 4.340 0.019 0.000 0.429 73 R C 1.129 177.161 176.300 -0.445 0.000 1.044 73 R CA -0.556 55.326 56.100 -0.364 0.000 1.065 73 R CB 0.285 30.385 30.300 -0.335 0.000 1.377 73 R HN -0.005 nan 8.270 nan 0.000 0.600 74 L N 1.223 122.336 121.223 -0.184 0.000 2.551 74 L HA -0.009 4.342 4.340 0.019 0.000 0.228 74 L C 1.722 178.564 176.870 -0.047 0.000 1.153 74 L CA 1.142 55.923 54.840 -0.097 0.000 0.851 74 L CB -0.330 41.730 42.059 0.003 0.000 0.959 74 L HN 0.461 nan 8.230 nan 0.000 0.451 75 W N -2.079 119.216 121.300 -0.008 0.000 2.770 75 W HA 0.152 4.818 4.660 0.009 0.000 0.256 75 W C 0.652 177.160 176.519 -0.019 0.000 1.291 75 W CA -0.830 56.507 57.345 -0.014 0.000 1.396 75 W CB -0.611 28.839 29.460 -0.016 0.000 1.114 75 W HN -0.061 nan 8.180 nan 0.000 0.637 76 I N 3.770 124.023 120.570 -0.528 0.000 2.948 76 I HA -0.067 4.114 4.170 0.019 0.000 0.303 76 I C -1.766 174.265 176.117 -0.143 0.000 1.224 76 I CA -1.406 59.586 61.300 -0.515 0.000 1.442 76 I CB -0.112 37.505 38.000 -0.639 0.000 1.328 76 I HN -0.311 nan 8.210 nan 0.000 0.578 77 P HA 0.136 nan 4.420 nan 0.000 0.271 77 P C -1.145 176.071 177.300 -0.139 0.000 1.216 77 P CA -0.098 62.966 63.100 -0.060 0.000 0.771 77 P CB 0.544 32.218 31.700 -0.043 0.000 0.864 78 V N 4.526 124.370 119.914 -0.117 0.000 2.435 78 V HA 0.365 4.496 4.120 0.019 0.000 0.290 78 V C -0.049 175.955 176.094 -0.149 0.000 1.030 78 V CA -0.387 61.828 62.300 -0.141 0.000 0.881 78 V CB 1.350 33.124 31.823 -0.081 0.000 0.983 78 V HN 0.518 nan 8.190 nan 0.000 0.445 79 N N 4.084 122.649 118.700 -0.225 0.000 2.296 79 N HA 0.724 5.475 4.740 0.019 0.000 0.294 79 N C -0.980 174.558 175.510 0.047 0.000 1.033 79 N CA -0.997 51.980 53.050 -0.122 0.000 0.839 79 N CB 2.076 40.372 38.487 -0.319 0.000 1.395 79 N HN 0.634 nan 8.380 nan 0.000 0.479 80 R N 0.401 120.960 120.500 0.099 0.000 2.803 80 R HA 0.832 5.184 4.340 0.019 0.000 0.276 80 R C -1.098 175.225 176.300 0.039 0.000 0.978 80 R CA -1.059 55.087 56.100 0.077 0.000 0.939 80 R CB 2.046 32.361 30.300 0.026 0.000 1.179 80 R HN 0.435 nan 8.270 nan 0.000 0.472 81 S N 0.746 116.391 115.700 -0.092 0.000 2.543 81 S HA 0.180 4.661 4.470 0.019 0.000 0.273 81 S C 0.267 174.776 174.600 -0.152 0.000 1.152 81 S CA -0.965 57.081 58.200 -0.258 0.000 0.910 81 S CB 0.816 63.366 63.200 -1.083 0.000 1.105 81 S HN 0.892 nan 8.310 nan 0.000 0.465 82 W N 5.062 126.302 121.300 -0.100 0.000 2.363 82 W HA -0.081 4.592 4.660 0.021 0.000 0.296 82 W C 0.998 177.462 176.519 -0.092 0.000 1.212 82 W CA 0.931 58.232 57.345 -0.073 0.000 1.260 82 W CB -0.767 28.711 29.460 0.031 0.000 1.131 82 W HN 0.746 nan 8.180 nan 0.000 0.530 83 R N 1.013 120.877 120.500 -1.059 0.000 2.316 83 R HA -0.080 4.271 4.340 0.019 0.000 0.232 83 R C 1.988 178.013 176.300 -0.458 0.000 1.137 83 R CA 1.199 56.665 56.100 -1.057 0.000 1.012 83 R CB -0.339 29.353 30.300 -1.012 0.000 0.859 83 R HN 0.334 nan 8.270 nan 0.000 0.474 84 L N 0.223 121.265 121.223 -0.302 0.000 2.640 84 L HA 0.117 4.468 4.340 0.019 0.000 0.230 84 L C -0.128 176.785 176.870 0.072 0.000 1.123 84 L CA -0.407 54.372 54.840 -0.102 0.000 0.900 84 L CB 0.025 42.032 42.059 -0.086 0.000 1.146 84 L HN 0.051 nan 8.230 nan 0.000 0.484 85 N N 1.217 119.950 118.700 0.055 0.000 2.453 85 N HA -0.005 4.746 4.740 0.019 0.000 0.253 85 N C 0.237 175.862 175.510 0.191 0.000 1.252 85 N CA 0.072 53.156 53.050 0.057 0.000 0.917 85 N CB 0.445 38.711 38.487 -0.367 0.000 1.117 85 N HN 0.016 nan 8.380 nan 0.000 0.442 86 E N 0.838 121.017 120.200 -0.035 0.000 2.422 86 E HA -0.058 4.303 4.350 0.019 0.000 0.260 86 E C 0.078 176.848 176.600 0.284 0.000 1.108 86 E CA -0.354 56.081 56.400 0.059 0.000 0.943 86 E CB 0.574 30.169 29.700 -0.175 0.000 0.961 86 E HN 0.275 nan 8.360 nan 0.000 0.443 87 R N 3.047 123.632 120.500 0.141 0.000 2.640 87 R HA -0.081 4.270 4.340 0.019 0.000 0.270 87 R C -0.603 175.718 176.300 0.034 0.000 1.024 87 R CA 0.029 56.152 56.100 0.038 0.000 1.085 87 R CB 0.074 30.269 30.300 -0.175 0.000 0.963 87 R HN 0.704 nan 8.270 nan 0.000 0.426 88 H N 4.424 123.367 119.070 -0.212 0.000 2.800 88 H HA -0.010 4.557 4.556 0.018 0.000 0.291 88 H C -0.224 174.955 175.328 -0.247 0.000 1.076 88 H CA 0.169 56.001 56.048 -0.359 0.000 1.452 88 H CB 0.442 29.715 29.762 -0.816 0.000 1.461 88 H HN 0.580 nan 8.280 nan 0.000 0.488 89 Y N 4.054 124.185 120.300 -0.282 0.000 2.578 89 Y HA -0.010 4.551 4.550 0.019 0.000 0.297 89 Y C 1.881 177.645 175.900 -0.226 0.000 1.176 89 Y CA 0.945 58.890 58.100 -0.257 0.000 1.315 89 Y CB -0.055 38.243 38.460 -0.269 0.000 1.031 89 Y HN 1.098 nan 8.280 nan 0.000 0.524 90 G N 0.537 109.367 108.800 0.051 0.000 2.583 90 G HA2 -0.502 3.469 3.960 0.019 0.000 0.292 90 G HA3 -0.502 3.469 3.960 0.019 0.000 0.292 90 G C 0.921 175.855 174.900 0.057 0.000 1.203 90 G CA 0.648 45.806 45.100 0.096 0.000 0.987 90 G HN 0.343 nan 8.290 nan 0.000 0.554 91 D N -0.348 120.055 120.400 0.005 0.000 2.264 91 D HA 0.063 4.714 4.640 0.019 0.000 0.208 91 D C 2.482 178.811 176.300 0.047 0.000 0.966 91 D CA 0.846 54.871 54.000 0.042 0.000 0.864 91 D CB -0.153 40.663 40.800 0.026 0.000 0.933 91 D HN 0.221 nan 8.370 nan 0.000 0.499 92 L N 0.667 121.880 121.223 -0.017 0.000 2.622 92 L HA 0.047 4.398 4.340 0.019 0.000 0.233 92 L C 2.056 178.934 176.870 0.013 0.000 1.156 92 L CA 0.915 55.742 54.840 -0.021 0.000 0.866 92 L CB -0.589 41.282 42.059 -0.312 0.000 0.980 92 L HN 0.105 nan 8.230 nan 0.000 0.448 93 Q N -0.496 119.325 119.800 0.034 0.000 2.002 93 Q HA -0.101 4.251 4.340 0.019 0.000 0.204 93 Q C 1.368 177.344 176.000 -0.041 0.000 0.988 93 Q CA 1.455 57.309 55.803 0.085 0.000 0.843 93 Q CB -0.382 28.438 28.738 0.136 0.000 0.908 93 Q HN 0.544 nan 8.270 nan 0.000 0.420 94 G N 0.953 109.505 108.800 -0.414 0.000 3.741 94 G HA2 0.190 4.161 3.960 0.019 0.000 0.263 94 G HA3 0.190 4.161 3.960 0.019 0.000 0.263 94 G C -0.629 173.887 174.900 -0.640 0.000 1.175 94 G CA -0.184 44.166 45.100 -1.251 0.000 1.642 94 G HN -0.018 nan 8.290 nan 0.000 0.644 95 K N 0.874 121.077 120.400 -0.328 0.000 2.397 95 K HA 0.179 4.510 4.320 0.019 0.000 0.253 95 K C -1.081 175.371 176.600 -0.246 0.000 0.932 95 K CA -0.863 55.322 56.287 -0.170 0.000 0.795 95 K CB 2.185 34.727 32.500 0.072 0.000 1.159 95 K HN 0.183 nan 8.250 nan 0.000 0.424 96 D N 2.937 123.189 120.400 -0.246 0.000 2.458 96 D HA -0.021 4.630 4.640 0.019 0.000 0.243 96 D C 0.405 176.536 176.300 -0.282 0.000 1.146 96 D CA 0.585 54.417 54.000 -0.280 0.000 0.877 96 D CB 0.990 41.668 40.800 -0.203 0.000 1.176 96 D HN 0.440 nan 8.370 nan 0.000 0.461 97 K N 3.003 123.140 120.400 -0.439 0.000 2.002 97 K HA -0.145 4.186 4.320 0.019 0.000 0.209 97 K C 1.965 178.453 176.600 -0.188 0.000 1.048 97 K CA 1.328 57.345 56.287 -0.450 0.000 0.930 97 K CB -0.189 31.996 32.500 -0.526 0.000 0.714 97 K HN 0.497 nan 8.250 nan 0.000 0.438 98 A N 1.882 124.585 122.820 -0.195 0.000 1.978 98 A HA -0.238 4.093 4.320 0.019 0.000 0.220 98 A C 1.932 179.422 177.584 -0.157 0.000 1.170 98 A CA 1.668 53.597 52.037 -0.180 0.000 0.636 98 A CB -0.414 18.500 19.000 -0.143 0.000 0.810 98 A HN 0.352 nan 8.150 nan 0.000 0.448 99 E N -0.753 119.375 120.200 -0.119 0.000 2.072 99 E HA -0.116 4.245 4.350 0.019 0.000 0.190 99 E C 2.146 178.724 176.600 -0.037 0.000 0.982 99 E CA 1.568 57.917 56.400 -0.085 0.000 0.803 99 E CB -0.291 29.363 29.700 -0.077 0.000 0.755 99 E HN 0.814 nan 8.360 nan 0.000 0.453 100 T N 0.402 115.000 114.554 0.073 0.000 3.035 100 T HA -0.087 4.274 4.350 0.019 0.000 0.268 100 T C 1.858 176.716 174.700 0.264 0.000 1.109 100 T CA 0.491 62.778 62.100 0.311 0.000 1.119 100 T CB -0.074 69.194 68.868 0.667 0.000 0.900 100 T HN 0.027 nan 8.240 nan 0.000 0.503 101 L N 0.453 121.559 121.223 -0.196 0.000 2.179 101 L HA 0.231 4.582 4.340 0.019 0.000 0.208 101 L C 2.114 178.839 176.870 -0.241 0.000 1.096 101 L CA 1.436 55.879 54.840 -0.663 0.000 0.779 101 L CB -0.373 41.114 42.059 -0.952 0.000 0.922 101 L HN 0.061 nan 8.230 nan 0.000 0.443 102 K N -0.302 120.006 120.400 -0.152 0.000 2.044 102 K HA -0.093 4.238 4.320 0.019 0.000 0.204 102 K C 2.063 178.611 176.600 -0.086 0.000 1.045 102 K CA 1.033 57.257 56.287 -0.106 0.000 0.951 102 K CB -0.254 32.183 32.500 -0.104 0.000 0.738 102 K HN 0.193 nan 8.250 nan 0.000 0.443 103 K N 0.765 121.091 120.400 -0.123 0.000 2.015 103 K HA -0.145 4.187 4.320 0.019 0.000 0.216 103 K C -0.184 176.238 176.600 -0.296 0.000 1.052 103 K CA 1.362 57.486 56.287 -0.272 0.000 0.937 103 K CB -0.080 32.161 32.500 -0.431 0.000 0.719 103 K HN -0.077 nan 8.250 nan 0.000 0.446 104 F N 0.509 120.513 119.950 0.090 0.000 2.420 104 F HA 0.373 4.912 4.527 0.019 0.000 0.342 104 F C 0.825 176.670 175.800 0.075 0.000 1.113 104 F CA -0.754 57.315 58.000 0.115 0.000 1.059 104 F CB 1.510 40.642 39.000 0.221 0.000 1.128 104 F HN 0.031 nan 8.300 nan 0.000 0.475 105 G N 1.951 110.887 108.800 0.226 0.000 2.444 105 G HA2 0.190 4.161 3.960 0.019 0.000 0.268 105 G HA3 0.190 4.161 3.960 0.019 0.000 0.268 105 G C 0.720 175.709 174.900 0.149 0.000 1.203 105 G CA -0.418 44.759 45.100 0.128 0.000 0.835 105 G HN 0.681 nan 8.290 nan 0.000 0.543 106 E N 0.635 120.910 120.200 0.125 0.000 2.535 106 E HA -0.393 3.968 4.350 0.019 0.000 0.249 106 E C 1.854 178.514 176.600 0.100 0.000 1.106 106 E CA 2.255 58.741 56.400 0.142 0.000 1.212 106 E CB -0.329 29.424 29.700 0.088 0.000 1.058 106 E HN 0.914 nan 8.360 nan 0.000 0.469 107 E N 0.365 120.595 120.200 0.051 0.000 2.108 107 E HA -0.246 4.115 4.350 0.019 0.000 0.203 107 E C 1.964 178.501 176.600 -0.104 0.000 1.022 107 E CA 1.925 58.318 56.400 -0.011 0.000 0.823 107 E CB 0.152 29.853 29.700 0.001 0.000 0.744 107 E HN 0.019 nan 8.360 nan 0.000 0.456 108 K N -0.387 119.957 120.400 -0.094 0.000 2.099 108 K HA -0.036 4.295 4.320 0.019 0.000 0.203 108 K C 1.992 178.352 176.600 -0.400 0.000 1.047 108 K CA 0.727 56.774 56.287 -0.400 0.000 0.963 108 K CB -0.670 31.667 32.500 -0.271 0.000 0.759 108 K HN 0.178 nan 8.250 nan 0.000 0.451 109 F N 3.397 123.284 119.950 -0.106 0.000 2.046 109 F HA -0.228 4.310 4.527 0.019 0.000 0.297 109 F C 2.195 178.012 175.800 0.029 0.000 1.123 109 F CA 1.736 59.765 58.000 0.049 0.000 1.199 109 F CB -0.452 38.643 39.000 0.159 0.000 0.972 109 F HN 0.128 nan 8.300 nan 0.000 0.474 110 N N -0.150 118.628 118.700 0.132 0.000 2.166 110 N HA -0.195 4.556 4.740 0.019 0.000 0.186 110 N C 1.772 177.234 175.510 -0.081 0.000 1.019 110 N CA 2.199 55.265 53.050 0.026 0.000 0.856 110 N CB -0.316 38.230 38.487 0.099 0.000 0.993 110 N HN 0.553 nan 8.380 nan 0.000 0.426 111 T N -1.411 113.051 114.554 -0.153 0.000 2.701 111 T HA -0.127 4.234 4.350 0.019 0.000 0.263 111 T C 1.892 176.517 174.700 -0.126 0.000 1.040 111 T CA 0.929 62.926 62.100 -0.172 0.000 1.147 111 T CB -0.972 67.739 68.868 -0.261 0.000 0.865 111 T HN 0.084 nan 8.240 nan 0.000 0.426 112 Y N 2.285 122.485 120.300 -0.167 0.000 2.241 112 Y HA -0.014 4.547 4.550 0.018 0.000 0.286 112 Y C 2.853 178.625 175.900 -0.212 0.000 1.166 112 Y CA 0.537 58.511 58.100 -0.210 0.000 1.203 112 Y CB -0.612 37.688 38.460 -0.267 0.000 0.977 112 Y HN 0.250 nan 8.280 nan 0.000 0.529 113 R N -0.784 119.675 120.500 -0.068 0.000 2.100 113 R HA 0.022 4.373 4.340 0.019 0.000 0.220 113 R C 1.272 177.548 176.300 -0.040 0.000 1.091 113 R CA 0.874 56.932 56.100 -0.070 0.000 0.986 113 R CB 0.165 30.381 30.300 -0.140 0.000 0.888 113 R HN 0.108 nan 8.270 nan 0.000 0.444 114 R N -0.491 119.993 120.500 -0.027 0.000 2.549 114 R HA 0.182 4.533 4.340 0.019 0.000 0.361 114 R C 0.127 176.446 176.300 0.031 0.000 0.969 114 R CA -0.097 56.009 56.100 0.009 0.000 1.158 114 R CB 0.714 31.029 30.300 0.025 0.000 1.456 114 R HN -0.063 nan 8.270 nan 0.000 0.540 115 S N 0.412 116.119 115.700 0.012 0.000 2.562 115 S HA 0.081 4.562 4.470 0.019 0.000 0.281 115 S C 0.787 175.435 174.600 0.079 0.000 1.333 115 S CA -0.445 57.779 58.200 0.040 0.000 1.052 115 S CB 0.487 63.689 63.200 0.004 0.000 0.884 115 S HN 0.292 nan 8.310 nan 0.000 0.506 116 F N 3.349 123.280 119.950 -0.031 0.000 2.374 116 F HA 0.188 4.726 4.527 0.018 0.000 0.291 116 F C 1.947 177.729 175.800 -0.030 0.000 1.084 116 F CA 1.238 59.219 58.000 -0.031 0.000 1.413 116 F CB -0.021 38.965 39.000 -0.023 0.000 1.099 116 F HN 0.735 nan 8.300 nan 0.000 0.534 117 D N -0.009 120.423 120.400 0.053 0.000 2.301 117 D HA 0.041 4.692 4.640 0.019 0.000 0.206 117 D C -0.177 176.082 176.300 -0.069 0.000 0.979 117 D CA 0.554 54.532 54.000 -0.037 0.000 0.874 117 D CB 0.611 41.489 40.800 0.131 0.000 0.968 117 D HN 0.030 nan 8.370 nan 0.000 0.510 118 V N 4.063 123.956 119.914 -0.035 0.000 2.384 118 V HA 0.330 4.461 4.120 0.019 0.000 0.287 118 V C -2.062 174.024 176.094 -0.014 0.000 1.020 118 V CA -1.329 60.960 62.300 -0.020 0.000 0.850 118 V CB 1.773 33.604 31.823 0.013 0.000 0.987 118 V HN 0.060 nan 8.190 nan 0.000 0.436 119 P HA 0.474 nan 4.420 nan 0.000 0.278 119 P C -2.846 174.384 177.300 -0.117 0.000 1.258 119 P CA -1.977 61.066 63.100 -0.094 0.000 0.811 119 P CB 0.837 32.454 31.700 -0.137 0.000 1.063 120 P HA 0.296 nan 4.420 nan 0.000 0.275 120 P C -2.417 174.597 177.300 -0.476 0.000 1.266 120 P CA -1.408 61.263 63.100 -0.715 0.000 0.793 120 P CB -1.332 30.063 31.700 -0.508 0.000 1.074 121 P HA 0.155 nan 4.420 nan 0.000 0.271 121 P C -2.291 174.924 177.300 -0.141 0.000 1.216 121 P CA -1.169 61.790 63.100 -0.234 0.000 0.771 121 P CB -0.872 30.724 31.700 -0.174 0.000 0.864 122 P HA 0.110 nan 4.420 nan 0.000 0.271 122 P C -0.187 177.098 177.300 -0.024 0.000 1.216 122 P CA 0.211 63.266 63.100 -0.075 0.000 0.771 122 P CB 0.706 32.356 31.700 -0.083 0.000 0.864 123 I N 2.168 122.748 120.570 0.017 0.000 2.428 123 I HA 0.130 4.311 4.170 0.019 0.000 0.289 123 I C 0.478 176.620 176.117 0.041 0.000 1.019 123 I CA -0.339 61.002 61.300 0.069 0.000 1.351 123 I CB 0.621 38.715 38.000 0.157 0.000 1.412 123 I HN 0.276 nan 8.210 nan 0.000 0.513 124 D N 4.640 125.068 120.400 0.047 0.000 2.339 124 D HA 0.274 4.925 4.640 0.019 0.000 0.245 124 D C 0.939 177.258 176.300 0.031 0.000 1.115 124 D CA 0.315 54.331 54.000 0.026 0.000 0.917 124 D CB 1.755 42.571 40.800 0.027 0.000 1.192 124 D HN 0.613 nan 8.370 nan 0.000 0.428 125 A N 1.832 124.657 122.820 0.009 0.000 2.070 125 A HA -0.147 4.185 4.320 0.019 0.000 0.220 125 A C 2.049 179.638 177.584 0.008 0.000 1.159 125 A CA 1.908 53.948 52.037 0.006 0.000 0.656 125 A CB -0.779 18.215 19.000 -0.010 0.000 0.800 125 A HN 0.580 nan 8.150 nan 0.000 0.453 126 S N -0.321 115.384 115.700 0.009 0.000 2.406 126 S HA -0.021 4.460 4.470 0.019 0.000 0.228 126 S C 1.301 175.899 174.600 -0.004 0.000 1.020 126 S CA 0.721 58.922 58.200 0.002 0.000 0.965 126 S CB -0.868 62.336 63.200 0.007 0.000 0.798 126 S HN 0.627 nan 8.310 nan 0.000 0.488 127 S N 3.594 119.306 115.700 0.021 0.000 2.558 127 S HA 0.123 4.605 4.470 0.019 0.000 0.291 127 S C -1.407 173.144 174.600 -0.082 0.000 1.306 127 S CA -0.848 57.365 58.200 0.022 0.000 1.056 127 S CB 0.625 63.904 63.200 0.133 0.000 0.836 127 S HN 0.347 nan 8.310 nan 0.000 0.504 128 P HA 0.144 nan 4.420 nan 0.000 0.249 128 P C -0.191 176.707 177.300 -0.669 0.000 1.241 128 P CA 0.399 63.209 63.100 -0.484 0.000 0.781 128 P CB -0.204 31.134 31.700 -0.603 0.000 1.088 129 F N -0.997 119.031 119.950 0.131 0.000 2.735 129 F HA 0.287 4.825 4.527 0.018 0.000 0.308 129 F C 1.154 177.038 175.800 0.141 0.000 1.112 129 F CA -0.540 57.557 58.000 0.162 0.000 1.235 129 F CB 0.053 39.182 39.000 0.216 0.000 1.027 129 F HN -0.189 nan 8.300 nan 0.000 0.528 130 S N -0.030 115.787 115.700 0.195 0.000 2.578 130 S HA 0.362 4.843 4.470 0.019 0.000 0.283 130 S C 0.789 175.500 174.600 0.186 0.000 1.195 130 S CA -0.253 58.063 58.200 0.194 0.000 1.050 130 S CB 1.413 64.683 63.200 0.116 0.000 1.012 130 S HN 0.222 nan 8.310 nan 0.000 0.511 131 Q N 1.523 121.472 119.800 0.248 0.000 2.319 131 Q HA 0.259 4.610 4.340 0.019 0.000 0.209 131 Q C 0.039 176.149 176.000 0.185 0.000 0.884 131 Q CA 0.034 56.002 55.803 0.274 0.000 0.938 131 Q CB 0.157 29.188 28.738 0.488 0.000 1.098 131 Q HN 0.527 nan 8.270 nan 0.000 0.517 132 K N 1.095 121.548 120.400 0.087 0.000 2.440 132 K HA -0.015 4.316 4.320 0.019 0.000 0.275 132 K C 0.463 177.086 176.600 0.038 0.000 1.082 132 K CA 1.444 57.744 56.287 0.021 0.000 1.135 132 K CB -0.453 32.035 32.500 -0.020 0.000 0.864 132 K HN 0.454 nan 8.250 nan 0.000 0.479 133 G N 3.435 112.257 108.800 0.037 0.000 2.141 133 G HA2 -0.229 3.742 3.960 0.019 0.000 0.242 133 G HA3 -0.229 3.742 3.960 0.019 0.000 0.242 133 G C -0.057 174.867 174.900 0.039 0.000 0.982 133 G CA 0.272 45.385 45.100 0.021 0.000 0.662 133 G HN 0.785 nan 8.290 nan 0.000 0.527 134 D N 0.277 120.747 120.400 0.116 0.000 2.389 134 D HA 0.176 4.827 4.640 0.019 0.000 0.247 134 D C 1.332 177.620 176.300 -0.020 0.000 1.128 134 D CA 0.039 54.089 54.000 0.084 0.000 0.884 134 D CB 0.678 41.597 40.800 0.198 0.000 1.194 134 D HN 0.366 nan 8.370 nan 0.000 0.441 135 E N 3.124 123.270 120.200 -0.091 0.000 2.086 135 E HA -0.270 4.091 4.350 0.019 0.000 0.200 135 E C 1.892 178.365 176.600 -0.212 0.000 1.012 135 E CA 1.245 57.560 56.400 -0.141 0.000 0.812 135 E CB 0.108 29.741 29.700 -0.112 0.000 0.743 135 E HN 0.536 nan 8.360 nan 0.000 0.453 136 R N -0.618 119.677 120.500 -0.341 0.000 2.293 136 R HA -0.140 4.211 4.340 0.019 0.000 0.219 136 R C 0.448 176.453 176.300 -0.492 0.000 1.091 136 R CA 1.196 57.022 56.100 -0.457 0.000 1.004 136 R CB -0.243 29.678 30.300 -0.631 0.000 0.865 136 R HN 0.260 nan 8.270 nan 0.000 0.469 137 Y N 1.338 121.605 120.300 -0.056 0.000 2.696 137 Y HA 0.273 4.834 4.550 0.018 0.000 0.260 137 Y C 0.950 176.772 175.900 -0.129 0.000 1.165 137 Y CA -1.047 57.007 58.100 -0.078 0.000 1.189 137 Y CB 0.576 38.987 38.460 -0.082 0.000 1.180 137 Y HN 0.113 nan 8.280 nan 0.000 0.538 138 K N -1.503 118.815 120.400 -0.138 0.000 2.432 138 K HA -0.028 4.303 4.320 0.019 0.000 0.196 138 K C 0.126 176.503 176.600 -0.371 0.000 1.038 138 K CA 1.216 57.329 56.287 -0.290 0.000 0.986 138 K CB -0.213 32.028 32.500 -0.431 0.000 0.782 138 K HN 0.199 nan 8.250 nan 0.000 0.485 139 Y N 1.022 121.340 120.300 0.030 0.000 2.468 139 Y HA 0.255 4.816 4.550 0.019 0.000 0.268 139 Y C 0.152 176.081 175.900 0.048 0.000 1.177 139 Y CA -0.844 57.277 58.100 0.036 0.000 1.265 139 Y CB 0.645 39.129 38.460 0.040 0.000 1.103 139 Y HN -0.200 nan 8.280 nan 0.000 0.522 140 V N 0.376 120.358 119.914 0.112 0.000 2.630 140 V HA 0.125 4.256 4.120 0.019 0.000 0.305 140 V C -0.180 175.904 176.094 -0.017 0.000 1.046 140 V CA -1.413 60.916 62.300 0.049 0.000 0.934 140 V CB 1.693 33.453 31.823 -0.104 0.000 1.003 140 V HN -0.014 nan 8.190 nan 0.000 0.451 141 D N 5.324 125.720 120.400 -0.007 0.000 2.570 141 D HA 0.016 4.667 4.640 0.019 0.000 0.243 141 D C -1.544 174.702 176.300 -0.090 0.000 1.171 141 D CA -1.025 52.960 54.000 -0.024 0.000 0.879 141 D CB 1.458 42.260 40.800 0.003 0.000 1.143 141 D HN 0.219 nan 8.370 nan 0.000 0.511 142 P HA -0.130 nan 4.420 nan 0.000 0.218 142 P C 0.741 177.967 177.300 -0.124 0.000 1.148 142 P CA 0.903 63.942 63.100 -0.102 0.000 0.822 142 P CB 0.160 31.818 31.700 -0.070 0.000 0.784 143 N N -0.917 117.726 118.700 -0.094 0.000 2.512 143 N HA -0.063 4.688 4.740 0.019 0.000 0.183 143 N C 1.546 176.988 175.510 -0.114 0.000 1.073 143 N CA 0.564 53.559 53.050 -0.092 0.000 0.911 143 N CB -0.293 38.161 38.487 -0.055 0.000 0.964 143 N HN 0.107 nan 8.380 nan 0.000 0.447 144 V N 0.983 120.811 119.914 -0.144 0.000 2.992 144 V HA 0.051 4.182 4.120 0.019 0.000 0.250 144 V C 0.356 176.272 176.094 -0.297 0.000 1.090 144 V CA 0.241 62.452 62.300 -0.148 0.000 1.101 144 V CB -0.014 31.771 31.823 -0.063 0.000 0.743 144 V HN 0.028 nan 8.190 nan 0.000 0.468 145 L N 3.935 124.901 121.223 -0.427 0.000 2.534 145 L HA 0.234 4.585 4.340 0.019 0.000 0.271 145 L C -1.762 174.799 176.870 -0.515 0.000 1.178 145 L CA -1.170 53.334 54.840 -0.561 0.000 0.907 145 L CB -0.450 41.311 42.059 -0.496 0.000 1.164 145 L HN 0.253 nan 8.230 nan 0.000 0.482 146 P HA 0.171 nan 4.420 nan 0.000 0.275 146 P C -0.126 176.571 177.300 -1.005 0.000 1.228 146 P CA -0.332 62.379 63.100 -0.649 0.000 0.786 146 P CB 1.347 32.714 31.700 -0.554 0.000 0.927 147 E N 0.129 119.877 120.200 -0.753 0.000 2.489 147 E HA 0.111 4.472 4.350 0.019 0.000 0.204 147 E C -0.140 176.166 176.600 -0.489 0.000 1.006 147 E CA 0.406 56.365 56.400 -0.735 0.000 0.936 147 E CB 0.608 30.103 29.700 -0.342 0.000 1.002 147 E HN 0.603 nan 8.360 nan 0.000 0.488 148 T N -0.669 113.646 114.554 -0.399 0.000 2.827 148 T HA 0.442 4.803 4.350 0.019 0.000 0.328 148 T C -0.968 173.597 174.700 -0.224 0.000 1.598 148 T CA -0.996 61.006 62.100 -0.163 0.000 1.043 148 T CB 2.456 71.227 68.868 -0.162 0.000 1.447 148 T HN -0.132 nan 8.240 nan 0.000 0.491 149 E N 0.428 120.510 120.200 -0.196 0.000 2.372 149 E HA 0.606 4.967 4.350 0.019 0.000 0.279 149 E C -0.951 175.516 176.600 -0.221 0.000 0.946 149 E CA -0.972 55.309 56.400 -0.199 0.000 0.769 149 E CB 2.430 32.030 29.700 -0.167 0.000 1.230 149 E HN 0.798 nan 8.360 nan 0.000 0.442 150 S N 1.399 116.969 115.700 -0.217 0.000 2.745 150 S HA 0.394 4.875 4.470 0.019 0.000 0.292 150 S C 1.003 175.439 174.600 -0.273 0.000 1.133 150 S CA -0.898 57.155 58.200 -0.244 0.000 0.998 150 S CB 1.127 64.170 63.200 -0.261 0.000 1.087 150 S HN 0.595 nan 8.310 nan 0.000 0.551 151 L N 0.630 121.675 121.223 -0.297 0.000 2.046 151 L HA -0.127 4.224 4.340 0.019 0.000 0.208 151 L C 2.842 179.466 176.870 -0.410 0.000 1.077 151 L CA 1.781 56.470 54.840 -0.252 0.000 0.747 151 L CB -1.029 40.966 42.059 -0.107 0.000 0.896 151 L HN 0.995 nan 8.230 nan 0.000 0.432 152 A N -0.045 122.253 122.820 -0.869 0.000 1.896 152 A HA -0.299 4.032 4.320 0.019 0.000 0.220 152 A C 2.042 179.416 177.584 -0.349 0.000 1.206 152 A CA 2.076 53.579 52.037 -0.890 0.000 0.647 152 A CB -0.867 17.553 19.000 -0.966 0.000 0.828 152 A HN 0.370 nan 8.150 nan 0.000 0.455 153 L N -0.649 120.409 121.223 -0.275 0.000 2.046 153 L HA -0.123 4.228 4.340 0.019 0.000 0.208 153 L C 2.651 179.462 176.870 -0.098 0.000 1.077 153 L CA 1.459 56.209 54.840 -0.150 0.000 0.747 153 L CB -0.879 41.094 42.059 -0.143 0.000 0.896 153 L HN 0.222 nan 8.230 nan 0.000 0.432 154 V N -0.326 119.523 119.914 -0.108 0.000 2.295 154 V HA -0.300 3.831 4.120 0.019 0.000 0.246 154 V C 2.395 178.452 176.094 -0.061 0.000 1.049 154 V CA 1.874 64.142 62.300 -0.053 0.000 1.024 154 V CB -0.392 31.408 31.823 -0.038 0.000 0.648 154 V HN 0.339 nan 8.190 nan 0.000 0.447 155 I N 0.127 120.656 120.570 -0.069 0.000 2.361 155 I HA -0.233 3.949 4.170 0.019 0.000 0.251 155 I C 2.136 178.230 176.117 -0.037 0.000 1.133 155 I CA 1.411 62.687 61.300 -0.041 0.000 1.413 155 I CB -0.480 37.534 38.000 0.023 0.000 1.073 155 I HN 0.336 nan 8.210 nan 0.000 0.424 156 D N 1.007 121.384 120.400 -0.039 0.000 2.123 156 D HA -0.142 4.510 4.640 0.019 0.000 0.200 156 D C 2.181 178.468 176.300 -0.022 0.000 0.976 156 D CA 1.137 55.127 54.000 -0.017 0.000 0.831 156 D CB -0.110 40.680 40.800 -0.017 0.000 0.974 156 D HN 0.388 nan 8.370 nan 0.000 0.469 157 R N 0.277 120.749 120.500 -0.047 0.000 2.276 157 R HA 0.178 4.529 4.340 0.019 0.000 0.196 157 R C 1.944 178.098 176.300 -0.244 0.000 0.961 157 R CA 0.376 56.412 56.100 -0.107 0.000 1.024 157 R CB -0.832 29.436 30.300 -0.054 0.000 0.940 157 R HN 0.212 nan 8.270 nan 0.000 0.480 158 L N -0.314 120.810 121.223 -0.165 0.000 2.168 158 L HA 0.219 4.570 4.340 0.019 0.000 0.203 158 L C 1.836 178.677 176.870 -0.049 0.000 1.078 158 L CA 0.797 55.548 54.840 -0.148 0.000 0.780 158 L CB -0.090 41.898 42.059 -0.119 0.000 0.939 158 L HN 0.193 nan 8.230 nan 0.000 0.451 159 L N 0.774 121.967 121.223 -0.051 0.000 2.021 159 L HA -0.186 4.165 4.340 0.019 0.000 0.215 159 L C -0.357 176.550 176.870 0.061 0.000 1.074 159 L CA 1.834 56.664 54.840 -0.016 0.000 0.760 159 L CB -1.886 40.155 42.059 -0.030 0.000 0.889 159 L HN 0.334 nan 8.230 nan 0.000 0.433 160 P HA -0.221 nan 4.420 nan 0.000 0.222 160 P C 1.164 178.485 177.300 0.036 0.000 1.147 160 P CA 1.458 64.580 63.100 0.037 0.000 0.790 160 P CB -0.071 31.653 31.700 0.041 0.000 0.780 161 Y N -0.023 120.232 120.300 -0.076 0.000 2.206 161 Y HA -0.094 4.469 4.550 0.021 0.000 0.292 161 Y C 2.609 178.446 175.900 -0.104 0.000 1.123 161 Y CA 1.074 59.113 58.100 -0.102 0.000 1.142 161 Y CB -0.957 37.413 38.460 -0.149 0.000 1.006 161 Y HN -0.062 nan 8.280 nan 0.000 0.518 162 W N 1.426 122.616 121.300 -0.183 0.000 2.335 162 W HA -0.272 4.400 4.660 0.021 0.000 0.311 162 W C 1.695 178.049 176.519 -0.275 0.000 1.213 162 W CA 2.260 59.437 57.345 -0.280 0.000 1.274 162 W CB -0.440 28.862 29.460 -0.264 0.000 1.148 162 W HN 0.251 nan 8.180 nan 0.000 0.498 163 Q N -0.002 119.633 119.800 -0.274 0.000 2.084 163 Q HA -0.215 4.136 4.340 0.019 0.000 0.202 163 Q C 1.701 177.504 176.000 -0.327 0.000 0.978 163 Q CA 2.151 57.763 55.803 -0.319 0.000 0.844 163 Q CB -0.216 28.477 28.738 -0.075 0.000 0.898 163 Q HN 0.205 nan 8.270 nan 0.000 0.426 164 D N -1.141 119.092 120.400 -0.277 0.000 2.369 164 D HA -0.013 4.638 4.640 0.019 0.000 0.231 164 D C 1.901 178.018 176.300 -0.305 0.000 0.967 164 D CA 0.605 54.462 54.000 -0.238 0.000 0.905 164 D CB 0.203 40.914 40.800 -0.149 0.000 1.044 164 D HN 0.006 nan 8.370 nan 0.000 0.487 165 V N 1.093 120.740 119.914 -0.445 0.000 2.326 165 V HA -0.030 4.101 4.120 0.019 0.000 0.238 165 V C 2.459 178.234 176.094 -0.532 0.000 1.038 165 V CA 0.780 62.775 62.300 -0.510 0.000 1.032 165 V CB -0.406 30.892 31.823 -0.876 0.000 0.675 165 V HN 0.080 nan 8.190 nan 0.000 0.467 166 I N 1.103 121.203 120.570 -0.784 0.000 2.315 166 I HA -0.180 4.001 4.170 0.019 0.000 0.248 166 I C 2.732 178.482 176.117 -0.611 0.000 1.117 166 I CA 1.392 62.250 61.300 -0.737 0.000 1.404 166 I CB -0.697 36.880 38.000 -0.704 0.000 1.071 166 I HN 0.284 nan 8.210 nan 0.000 0.419 167 A N 1.113 123.456 122.820 -0.795 0.000 1.948 167 A HA -0.297 4.035 4.320 0.019 0.000 0.220 167 A C 2.403 179.755 177.584 -0.387 0.000 1.177 167 A CA 2.194 53.801 52.037 -0.717 0.000 0.636 167 A CB -0.581 17.997 19.000 -0.703 0.000 0.815 167 A HN 0.405 nan 8.150 nan 0.000 0.449 168 K N -0.628 119.594 120.400 -0.296 0.000 2.026 168 K HA -0.184 4.147 4.320 0.019 0.000 0.208 168 K C 1.381 177.911 176.600 -0.117 0.000 1.048 168 K CA 1.682 57.864 56.287 -0.174 0.000 0.929 168 K CB -0.183 32.236 32.500 -0.136 0.000 0.713 168 K HN 0.390 nan 8.250 nan 0.000 0.439 169 D N 0.603 120.948 120.400 -0.092 0.000 2.144 169 D HA -0.137 4.515 4.640 0.019 0.000 0.200 169 D C 1.898 178.175 176.300 -0.039 0.000 0.978 169 D CA 0.649 54.635 54.000 -0.022 0.000 0.833 169 D CB -0.023 40.820 40.800 0.072 0.000 0.961 169 D HN 0.114 nan 8.370 nan 0.000 0.470 170 L N 0.667 121.831 121.223 -0.099 0.000 2.017 170 L HA -0.082 4.269 4.340 0.019 0.000 0.208 170 L C 2.300 179.127 176.870 -0.072 0.000 1.073 170 L CA 1.258 56.044 54.840 -0.089 0.000 0.745 170 L CB -0.937 41.013 42.059 -0.182 0.000 0.894 170 L HN 0.052 nan 8.230 nan 0.000 0.432 171 L N -1.485 119.674 121.223 -0.106 0.000 2.551 171 L HA -0.071 4.280 4.340 0.019 0.000 0.228 171 L C 1.637 178.480 176.870 -0.045 0.000 1.153 171 L CA 0.305 55.100 54.840 -0.076 0.000 0.851 171 L CB -0.320 41.679 42.059 -0.099 0.000 0.959 171 L HN 0.133 nan 8.230 nan 0.000 0.451 172 S N -0.532 115.146 115.700 -0.037 0.000 2.557 172 S HA 0.249 4.730 4.470 0.019 0.000 0.223 172 S C 1.416 176.017 174.600 0.001 0.000 0.969 172 S CA 0.516 58.706 58.200 -0.017 0.000 0.927 172 S CB 0.716 63.908 63.200 -0.014 0.000 0.806 172 S HN 0.583 nan 8.310 nan 0.000 0.489 173 G N 1.614 110.417 108.800 0.005 0.000 2.143 173 G HA2 -0.252 3.719 3.960 0.019 0.000 0.249 173 G HA3 -0.252 3.719 3.960 0.019 0.000 0.249 173 G C -0.106 174.816 174.900 0.036 0.000 0.981 173 G CA -0.094 45.020 45.100 0.022 0.000 0.665 173 G HN 0.374 nan 8.290 nan 0.000 0.528 174 K N 1.763 122.182 120.400 0.032 0.000 2.276 174 K HA 0.531 4.862 4.320 0.019 0.000 0.285 174 K C 0.588 177.220 176.600 0.053 0.000 1.062 174 K CA 0.088 56.402 56.287 0.045 0.000 0.918 174 K CB 0.778 33.303 32.500 0.042 0.000 1.055 174 K HN 0.103 nan 8.250 nan 0.000 0.477 175 T N 2.677 117.268 114.554 0.061 0.000 2.799 175 T HA 0.145 4.506 4.350 0.019 0.000 0.296 175 T C -0.389 174.351 174.700 0.067 0.000 0.947 175 T CA -0.480 61.659 62.100 0.065 0.000 1.141 175 T CB 0.282 69.191 68.868 0.069 0.000 0.891 175 T HN 0.378 nan 8.240 nan 0.000 0.533 176 V N 5.090 125.059 119.914 0.092 0.000 2.435 176 V HA 0.724 4.855 4.120 0.019 0.000 0.290 176 V C -0.376 175.795 176.094 0.129 0.000 1.030 176 V CA -1.132 61.250 62.300 0.137 0.000 0.881 176 V CB 1.494 33.463 31.823 0.243 0.000 0.983 176 V HN 0.948 nan 8.190 nan 0.000 0.445 177 M N 7.014 126.682 119.600 0.112 0.000 2.300 177 M HA 0.639 5.130 4.480 0.019 0.000 0.348 177 M C -1.531 174.851 176.300 0.137 0.000 1.151 177 M CA -0.471 54.879 55.300 0.083 0.000 1.046 177 M CB 1.302 33.917 32.600 0.024 0.000 1.647 177 M HN 0.738 nan 8.290 nan 0.000 0.451 178 I N 4.090 124.729 120.570 0.115 0.000 2.465 178 I HA 0.541 4.722 4.170 0.019 0.000 0.291 178 I C -0.558 175.593 176.117 0.055 0.000 1.014 178 I CA -0.875 60.502 61.300 0.128 0.000 1.093 178 I CB 2.096 40.165 38.000 0.114 0.000 1.267 178 I HN 0.830 nan 8.210 nan 0.000 0.431 179 A N 5.211 128.051 122.820 0.032 0.000 2.316 179 A HA 0.878 5.209 4.320 0.019 0.000 0.324 179 A C -0.186 177.326 177.584 -0.119 0.000 1.375 179 A CA -0.156 51.864 52.037 -0.028 0.000 0.882 179 A CB 0.680 19.663 19.000 -0.027 0.000 1.152 179 A HN 0.880 nan 8.150 nan 0.000 0.512 180 A N 2.308 125.028 122.820 -0.166 0.000 3.886 180 A HA 0.935 5.266 4.320 0.019 0.000 0.217 180 A C -0.396 176.903 177.584 -0.475 0.000 0.876 180 A CA -0.485 51.329 52.037 -0.372 0.000 0.726 180 A CB 0.751 19.686 19.000 -0.107 0.000 1.479 180 A HN 0.798 nan 8.150 nan 0.000 0.792 181 H N -1.677 117.481 119.070 0.148 0.000 2.834 181 H HA 0.428 4.995 4.556 0.020 0.000 0.369 181 H C 1.366 176.756 175.328 0.103 0.000 1.174 181 H CA -0.242 55.923 56.048 0.195 0.000 1.165 181 H CB 1.225 31.124 29.762 0.228 0.000 1.820 181 H HN 0.840 nan 8.280 nan 0.000 0.558 182 G N 1.051 109.969 108.800 0.198 0.000 2.681 182 G HA2 -0.386 3.585 3.960 0.019 0.000 0.220 182 G HA3 -0.386 3.585 3.960 0.019 0.000 0.220 182 G C 1.231 176.194 174.900 0.105 0.000 1.210 182 G CA 1.230 46.400 45.100 0.117 0.000 0.783 182 G HN 0.562 nan 8.290 nan 0.000 0.609 183 N N 0.636 119.401 118.700 0.109 0.000 2.120 183 N HA -0.073 4.678 4.740 0.019 0.000 0.188 183 N C 2.574 178.120 175.510 0.060 0.000 1.024 183 N CA 1.439 54.527 53.050 0.064 0.000 0.852 183 N CB -0.461 38.038 38.487 0.020 0.000 1.003 183 N HN 0.314 nan 8.380 nan 0.000 0.424 184 S N 1.173 116.930 115.700 0.094 0.000 2.383 184 S HA 0.056 4.537 4.470 0.019 0.000 0.227 184 S C 2.186 176.794 174.600 0.013 0.000 1.026 184 S CA 0.563 58.797 58.200 0.057 0.000 0.981 184 S CB -0.136 63.126 63.200 0.102 0.000 0.818 184 S HN 0.220 nan 8.310 nan 0.000 0.472 185 L N 0.835 122.079 121.223 0.035 0.000 2.072 185 L HA 0.013 4.364 4.340 0.019 0.000 0.205 185 L C 2.736 179.612 176.870 0.011 0.000 1.079 185 L CA 1.044 55.892 54.840 0.014 0.000 0.752 185 L CB -0.352 41.732 42.059 0.042 0.000 0.906 185 L HN 0.174 nan 8.230 nan 0.000 0.436 186 R N -0.078 120.445 120.500 0.039 0.000 2.075 186 R HA -0.094 4.257 4.340 0.019 0.000 0.232 186 R C 2.342 178.655 176.300 0.021 0.000 1.126 186 R CA 1.250 57.378 56.100 0.046 0.000 0.963 186 R CB -0.720 29.617 30.300 0.062 0.000 0.858 186 R HN 0.422 nan 8.270 nan 0.000 0.435 187 G N 1.143 109.949 108.800 0.011 0.000 2.450 187 G HA2 -0.242 3.729 3.960 0.019 0.000 0.220 187 G HA3 -0.242 3.729 3.960 0.019 0.000 0.220 187 G C 1.296 176.154 174.900 -0.071 0.000 1.130 187 G CA 0.352 45.452 45.100 0.001 0.000 0.760 187 G HN 0.145 nan 8.290 nan 0.000 0.557 188 L N 0.429 121.566 121.223 -0.144 0.000 2.162 188 L HA 0.190 4.541 4.340 0.019 0.000 0.205 188 L C 2.896 179.578 176.870 -0.314 0.000 1.086 188 L CA 0.965 55.612 54.840 -0.322 0.000 0.778 188 L CB -0.364 41.449 42.059 -0.410 0.000 0.928 188 L HN 0.057 nan 8.230 nan 0.000 0.446 189 V N 0.276 120.087 119.914 -0.172 0.000 2.332 189 V HA -0.349 3.782 4.120 0.019 0.000 0.248 189 V C 2.642 178.699 176.094 -0.062 0.000 1.055 189 V CA 2.164 64.409 62.300 -0.091 0.000 1.038 189 V CB -0.711 31.176 31.823 0.106 0.000 0.651 189 V HN 0.558 nan 8.190 nan 0.000 0.450 190 K N -0.668 119.716 120.400 -0.026 0.000 2.103 190 K HA -0.281 4.050 4.320 0.019 0.000 0.207 190 K C 2.321 178.903 176.600 -0.030 0.000 1.048 190 K CA 1.910 58.190 56.287 -0.010 0.000 0.930 190 K CB -0.361 32.152 32.500 0.022 0.000 0.716 190 K HN 0.638 nan 8.250 nan 0.000 0.444 191 H N 0.881 119.853 119.070 -0.163 0.000 2.363 191 H HA -0.050 4.516 4.556 0.017 0.000 0.301 191 H C 2.034 177.243 175.328 -0.199 0.000 1.074 191 H CA 1.660 57.600 56.048 -0.180 0.000 1.354 191 H CB 0.016 29.620 29.762 -0.263 0.000 1.397 191 H HN 0.208 nan 8.280 nan 0.000 0.516 192 L N 0.340 121.489 121.223 -0.122 0.000 2.056 192 L HA -0.117 4.234 4.340 0.019 0.000 0.207 192 L C 2.206 179.004 176.870 -0.120 0.000 1.078 192 L CA 1.470 56.194 54.840 -0.193 0.000 0.749 192 L CB -0.253 41.491 42.059 -0.526 0.000 0.901 192 L HN 0.259 nan 8.230 nan 0.000 0.433 193 E N -0.503 119.652 120.200 -0.074 0.000 2.474 193 E HA 0.080 4.441 4.350 0.019 0.000 0.194 193 E C 1.179 177.758 176.600 -0.036 0.000 1.041 193 E CA 0.435 56.832 56.400 -0.004 0.000 0.874 193 E CB 0.399 30.140 29.700 0.068 0.000 0.914 193 E HN 0.504 nan 8.360 nan 0.000 0.498 194 G N 2.201 110.953 108.800 -0.081 0.000 2.179 194 G HA2 -0.305 3.666 3.960 0.019 0.000 0.257 194 G HA3 -0.305 3.666 3.960 0.019 0.000 0.257 194 G C 0.270 175.128 174.900 -0.070 0.000 1.010 194 G CA 0.047 45.090 45.100 -0.094 0.000 0.736 194 G HN 0.224 nan 8.290 nan 0.000 0.513 195 I N 1.553 122.092 120.570 -0.052 0.000 2.815 195 I HA 0.093 4.274 4.170 0.019 0.000 0.291 195 I C 1.374 177.435 176.117 -0.093 0.000 1.209 195 I CA 0.307 61.576 61.300 -0.051 0.000 1.431 195 I CB 0.544 38.528 38.000 -0.027 0.000 1.351 195 I HN 0.260 nan 8.210 nan 0.000 0.585 196 S N 4.193 119.830 115.700 -0.105 0.000 2.600 196 S HA 0.039 4.520 4.470 0.019 0.000 0.265 196 S C 0.662 175.106 174.600 -0.260 0.000 1.325 196 S CA -0.796 57.309 58.200 -0.159 0.000 1.002 196 S CB 0.792 63.919 63.200 -0.122 0.000 0.921 196 S HN 0.561 nan 8.310 nan 0.000 0.554 197 D N 1.523 121.680 120.400 -0.405 0.000 2.149 197 D HA -0.063 4.588 4.640 0.019 0.000 0.198 197 D C 1.926 177.985 176.300 -0.402 0.000 0.990 197 D CA 1.512 55.069 54.000 -0.739 0.000 0.839 197 D CB -0.479 39.804 40.800 -0.861 0.000 0.948 197 D HN 0.596 nan 8.370 nan 0.000 0.460 198 A N 0.453 123.139 122.820 -0.223 0.000 1.970 198 A HA -0.091 4.240 4.320 0.019 0.000 0.216 198 A C 1.564 179.102 177.584 -0.077 0.000 1.170 198 A CA 1.266 53.234 52.037 -0.115 0.000 0.645 198 A CB -0.154 18.796 19.000 -0.083 0.000 0.816 198 A HN 0.056 nan 8.150 nan 0.000 0.447 199 D N -0.665 119.684 120.400 -0.085 0.000 2.249 199 D HA -0.013 4.638 4.640 0.019 0.000 0.205 199 D C 1.537 177.819 176.300 -0.030 0.000 0.962 199 D CA 0.336 54.307 54.000 -0.048 0.000 0.860 199 D CB -0.132 40.642 40.800 -0.044 0.000 0.955 199 D HN 0.318 nan 8.370 nan 0.000 0.505 200 I N 1.353 121.894 120.570 -0.048 0.000 2.335 200 I HA -0.207 3.974 4.170 0.019 0.000 0.251 200 I C 1.957 178.096 176.117 0.037 0.000 1.129 200 I CA 0.734 62.035 61.300 0.001 0.000 1.402 200 I CB -0.418 37.592 38.000 0.016 0.000 1.069 200 I HN -0.010 nan 8.210 nan 0.000 0.424 201 A N -0.834 122.007 122.820 0.034 0.000 2.178 201 A HA -0.181 4.151 4.320 0.019 0.000 0.218 201 A C 2.154 179.760 177.584 0.037 0.000 1.157 201 A CA 1.356 53.422 52.037 0.048 0.000 0.689 201 A CB -0.463 18.564 19.000 0.045 0.000 0.787 201 A HN 0.299 nan 8.150 nan 0.000 0.465 202 K N -0.971 119.444 120.400 0.026 0.000 2.137 202 K HA 0.193 4.524 4.320 0.019 0.000 0.202 202 K C 0.623 177.242 176.600 0.031 0.000 1.052 202 K CA -0.049 56.253 56.287 0.024 0.000 0.961 202 K CB -0.452 32.057 32.500 0.015 0.000 0.741 202 K HN 0.460 nan 8.250 nan 0.000 0.452 203 L N 1.286 122.531 121.223 0.036 0.000 2.461 203 L HA 0.165 4.517 4.340 0.019 0.000 0.272 203 L C -0.527 176.374 176.870 0.051 0.000 1.197 203 L CA 0.622 55.489 54.840 0.046 0.000 0.836 203 L CB 0.419 42.511 42.059 0.056 0.000 1.105 203 L HN 0.169 nan 8.230 nan 0.000 0.477 204 N N 4.050 122.781 118.700 0.052 0.000 2.367 204 N HA 0.394 5.145 4.740 0.019 0.000 0.278 204 N C -1.671 173.874 175.510 0.059 0.000 1.117 204 N CA -0.474 52.607 53.050 0.051 0.000 0.867 204 N CB 1.658 40.167 38.487 0.036 0.000 1.649 204 N HN 0.585 nan 8.380 nan 0.000 0.479 205 I N 3.554 124.170 120.570 0.077 0.000 2.362 205 I HA 0.332 4.513 4.170 0.019 0.000 0.289 205 I C -1.857 174.295 176.117 0.058 0.000 0.994 205 I CA -1.975 59.398 61.300 0.121 0.000 1.158 205 I CB 2.123 40.223 38.000 0.167 0.000 1.315 205 I HN 0.263 nan 8.210 nan 0.000 0.451 206 P HA 0.004 nan 4.420 nan 0.000 0.265 206 P C -0.209 177.098 177.300 0.012 0.000 1.193 206 P CA -0.100 62.975 63.100 -0.040 0.000 0.765 206 P CB 0.300 31.908 31.700 -0.153 0.000 0.823 207 T N -0.791 113.758 114.554 -0.009 0.000 2.870 207 T HA 0.423 4.785 4.350 0.019 0.000 0.300 207 T C 1.249 175.956 174.700 0.011 0.000 0.989 207 T CA 0.317 62.408 62.100 -0.015 0.000 1.139 207 T CB 0.151 68.989 68.868 -0.049 0.000 0.920 207 T HN 0.825 nan 8.240 nan 0.000 0.537 208 G N 2.904 111.721 108.800 0.028 0.000 2.175 208 G HA2 -0.198 3.773 3.960 0.019 0.000 0.244 208 G HA3 -0.198 3.773 3.960 0.019 0.000 0.244 208 G C 0.034 174.967 174.900 0.055 0.000 0.982 208 G CA -0.036 45.088 45.100 0.040 0.000 0.641 208 G HN 0.888 nan 8.290 nan 0.000 0.527 209 I N 2.076 122.698 120.570 0.087 0.000 2.354 209 I HA 0.325 4.506 4.170 0.019 0.000 0.286 209 I C -2.217 173.989 176.117 0.148 0.000 1.007 209 I CA -2.416 58.964 61.300 0.134 0.000 1.167 209 I CB 1.909 40.016 38.000 0.179 0.000 1.320 209 I HN -0.171 nan 8.210 nan 0.000 0.458 210 P HA 0.076 nan 4.420 nan 0.000 0.266 210 P C -0.847 176.370 177.300 -0.138 0.000 1.195 210 P CA -0.031 63.057 63.100 -0.019 0.000 0.768 210 P CB 0.675 32.359 31.700 -0.027 0.000 0.838 211 L N 3.974 125.042 121.223 -0.259 0.000 2.319 211 L HA 0.400 4.751 4.340 0.019 0.000 0.281 211 L C -0.881 175.687 176.870 -0.503 0.000 1.005 211 L CA -0.945 53.546 54.840 -0.582 0.000 0.828 211 L CB 1.496 43.189 42.059 -0.611 0.000 1.227 211 L HN 0.063 nan 8.230 nan 0.000 0.415 212 V N 4.822 124.279 119.914 -0.761 0.000 2.539 212 V HA 0.434 4.565 4.120 0.019 0.000 0.292 212 V C -0.676 174.943 176.094 -0.791 0.000 1.045 212 V CA -0.323 61.550 62.300 -0.712 0.000 0.945 212 V CB 1.714 32.980 31.823 -0.928 0.000 0.993 212 V HN 0.467 nan 8.190 nan 0.000 0.464 213 F N 1.833 121.584 119.950 -0.331 0.000 2.539 213 F HA 0.459 4.996 4.527 0.015 0.000 0.328 213 F C 0.194 175.951 175.800 -0.071 0.000 1.148 213 F CA -0.598 57.294 58.000 -0.181 0.000 0.940 213 F CB 1.825 40.760 39.000 -0.108 0.000 1.194 213 F HN 0.446 nan 8.300 nan 0.000 0.438 214 E N 4.043 124.350 120.200 0.178 0.000 2.259 214 E HA 0.600 4.961 4.350 0.019 0.000 0.281 214 E C -1.049 175.651 176.600 0.167 0.000 1.027 214 E CA -0.161 56.334 56.400 0.157 0.000 0.838 214 E CB 0.945 30.740 29.700 0.159 0.000 1.066 214 E HN 0.472 nan 8.360 nan 0.000 0.401 215 L N 2.727 124.028 121.223 0.131 0.000 2.323 215 L HA 0.504 4.855 4.340 0.019 0.000 0.265 215 L C -0.252 176.666 176.870 0.081 0.000 1.012 215 L CA -1.253 53.655 54.840 0.112 0.000 0.820 215 L CB 1.595 43.723 42.059 0.116 0.000 1.334 215 L HN 0.572 nan 8.230 nan 0.000 0.427 216 D N -0.905 119.536 120.400 0.069 0.000 2.529 216 D HA 0.179 4.831 4.640 0.019 0.000 0.273 216 D C 0.516 176.838 176.300 0.036 0.000 1.197 216 D CA -0.587 53.443 54.000 0.049 0.000 1.070 216 D CB 0.552 41.378 40.800 0.044 0.000 1.134 216 D HN 0.497 nan 8.370 nan 0.000 0.590 217 E N -0.736 119.478 120.200 0.024 0.000 2.267 217 E HA -0.148 4.213 4.350 0.019 0.000 0.197 217 E C 0.561 177.165 176.600 0.007 0.000 0.998 217 E CA 1.035 57.440 56.400 0.010 0.000 0.830 217 E CB -0.562 29.141 29.700 0.006 0.000 0.751 217 E HN 0.383 nan 8.360 nan 0.000 0.491 218 N N 0.554 119.267 118.700 0.021 0.000 2.251 218 N HA 0.081 4.832 4.740 0.019 0.000 0.217 218 N C -0.408 175.136 175.510 0.057 0.000 1.124 218 N CA -0.058 53.009 53.050 0.027 0.000 0.843 218 N CB 0.655 39.158 38.487 0.026 0.000 1.024 218 N HN -0.027 nan 8.380 nan 0.000 0.501 219 L N 0.254 121.515 121.223 0.062 0.000 3.865 219 L HA -0.249 4.102 4.340 0.019 0.000 0.408 219 L C -0.187 176.767 176.870 0.140 0.000 1.209 219 L CA 1.216 56.129 54.840 0.121 0.000 0.940 219 L CB -1.958 40.204 42.059 0.172 0.000 1.971 219 L HN 0.190 nan 8.230 nan 0.000 0.899 220 K N -0.116 120.337 120.400 0.087 0.000 2.123 220 K HA 0.597 4.929 4.320 0.019 0.000 0.259 220 K C -2.235 174.411 176.600 0.077 0.000 0.960 220 K CA -1.957 54.368 56.287 0.064 0.000 0.872 220 K CB 1.001 33.527 32.500 0.043 0.000 1.079 220 K HN -0.181 nan 8.250 nan 0.000 0.440 221 P HA -0.057 nan 4.420 nan 0.000 0.262 221 P C 0.395 177.765 177.300 0.116 0.000 1.199 221 P CA 0.307 63.500 63.100 0.155 0.000 0.763 221 P CB 0.469 32.296 31.700 0.212 0.000 0.790 222 S N 3.301 119.070 115.700 0.115 0.000 2.562 222 S HA 0.035 4.516 4.470 0.019 0.000 0.221 222 S C 0.493 175.142 174.600 0.082 0.000 0.975 222 S CA 0.167 58.418 58.200 0.085 0.000 0.918 222 S CB -0.582 62.664 63.200 0.077 0.000 0.772 222 S HN 0.548 nan 8.310 nan 0.000 0.531 223 K N -0.806 119.657 120.400 0.104 0.000 2.660 223 K HA 0.457 4.788 4.320 0.019 0.000 0.285 223 K C -3.696 172.970 176.600 0.111 0.000 0.997 223 K CA -1.829 54.513 56.287 0.091 0.000 0.861 223 K CB -0.314 32.236 32.500 0.084 0.000 1.469 223 K HN -0.182 nan 8.250 nan 0.000 0.395 224 P HA -0.041 nan 4.420 nan 0.000 0.264 224 P C -0.479 176.835 177.300 0.023 0.000 1.183 224 P CA 0.044 63.182 63.100 0.063 0.000 0.763 224 P CB 0.511 32.243 31.700 0.053 0.000 0.807 225 S N 2.740 118.324 115.700 -0.192 0.000 2.560 225 S HA 0.299 4.781 4.470 0.019 0.000 0.284 225 S C -0.403 173.984 174.600 -0.355 0.000 1.327 225 S CA -0.203 57.602 58.200 -0.658 0.000 1.055 225 S CB -0.362 61.949 63.200 -1.481 0.000 0.868 225 S HN 0.452 nan 8.310 nan 0.000 0.506 226 Y N -0.931 119.100 120.300 -0.450 0.000 2.545 226 Y HA 0.736 5.295 4.550 0.015 0.000 0.348 226 Y C -1.159 174.500 175.900 -0.402 0.000 1.002 226 Y CA -1.960 55.971 58.100 -0.281 0.000 1.039 226 Y CB 0.447 38.824 38.460 -0.138 0.000 1.271 226 Y HN 0.570 nan 8.280 nan 0.000 0.467 227 Y N 1.868 122.189 120.300 0.036 0.000 2.335 227 Y HA 0.347 4.910 4.550 0.021 0.000 0.323 227 Y C 1.156 177.104 175.900 0.080 0.000 1.224 227 Y CA -0.721 57.373 58.100 -0.010 0.000 1.241 227 Y CB 1.350 39.801 38.460 -0.015 0.000 1.235 227 Y HN 0.682 nan 8.280 nan 0.000 0.492 228 L N 0.677 121.989 121.223 0.149 0.000 2.291 228 L HA -0.040 4.312 4.340 0.019 0.000 0.214 228 L C 0.321 177.257 176.870 0.110 0.000 1.120 228 L CA 1.111 56.026 54.840 0.124 0.000 0.799 228 L CB 0.049 42.144 42.059 0.061 0.000 0.925 228 L HN 0.592 nan 8.230 nan 0.000 0.446 229 D N -0.883 119.594 120.400 0.128 0.000 2.502 229 D HA 0.190 4.841 4.640 0.019 0.000 0.301 229 D C -1.794 174.560 176.300 0.090 0.000 1.202 229 D CA -2.055 51.994 54.000 0.082 0.000 0.878 229 D CB 0.997 41.831 40.800 0.055 0.000 1.062 229 D HN -0.162 nan 8.370 nan 0.000 0.499 230 P HA -0.183 nan 4.420 nan 0.000 0.216 230 P C 0.961 178.271 177.300 0.018 0.000 1.154 230 P CA 1.268 64.426 63.100 0.097 0.000 0.865 230 P CB 0.543 32.293 31.700 0.083 0.000 0.789 231 E N -0.419 119.788 120.200 0.011 0.000 2.038 231 E HA -0.165 4.196 4.350 0.019 0.000 0.195 231 E C 2.192 178.774 176.600 -0.030 0.000 1.000 231 E CA 1.732 58.127 56.400 -0.009 0.000 0.803 231 E CB -1.389 28.309 29.700 -0.002 0.000 0.750 231 E HN 0.143 nan 8.360 nan 0.000 0.448 232 A N 0.810 123.614 122.820 -0.026 0.000 1.940 232 A HA -0.109 4.223 4.320 0.019 0.000 0.219 232 A C 2.336 179.864 177.584 -0.093 0.000 1.176 232 A CA 2.003 54.015 52.037 -0.041 0.000 0.631 232 A CB -0.813 18.175 19.000 -0.020 0.000 0.814 232 A HN 0.279 nan 8.150 nan 0.000 0.446 233 A N -0.320 122.409 122.820 -0.152 0.000 1.929 233 A HA 0.260 4.591 4.320 0.019 0.000 0.216 233 A C 2.422 179.845 177.584 -0.269 0.000 1.176 233 A CA 1.682 53.514 52.037 -0.342 0.000 0.628 233 A CB -0.843 17.716 19.000 -0.735 0.000 0.816 233 A HN 1.038 nan 8.150 nan 0.000 0.444 234 A N -0.099 122.624 122.820 -0.161 0.000 2.067 234 A HA 0.399 4.731 4.320 0.019 0.000 0.219 234 A C 1.648 179.186 177.584 -0.077 0.000 1.158 234 A CA 1.151 53.128 52.037 -0.101 0.000 0.661 234 A CB -0.949 18.019 19.000 -0.053 0.000 0.801 234 A HN 0.966 nan 8.150 nan 0.000 0.452 235 A N 0.000 122.776 122.820 -0.073 0.000 2.254 235 A HA 0.000 4.331 4.320 0.019 0.000 0.244 235 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 235 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486