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 1xx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIDLILLAGK LKRIPRMGWL IKGVPNPESV ADHSYRVAFI TLLLAEELKK DATA SEQUENCE KGVEIDVEKA LKIAIIHDLG EAIITDLPLS AQKYLNKEEA EAKALKDVLP DATA SEQUENCE EYTELFEEYS KALTLEGQLV KIADKLDMII QAYEYELSGA KNLSEFWNAL DATA SEQUENCE EDLEKLEISR YLREIIEEVR RL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 I N 3.043 123.618 120.570 0.008 0.000 2.454 2 I HA -0.080 4.090 4.170 -0.000 0.000 0.254 2 I C 2.080 178.201 176.117 0.007 0.000 1.156 2 I CA 1.685 62.990 61.300 0.008 0.000 1.433 2 I CB -0.930 37.073 38.000 0.005 0.000 1.082 2 I HN 0.741 nan 8.210 nan 0.000 0.432 3 D N 0.318 120.721 120.400 0.006 0.000 2.117 3 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 3 D C 2.212 178.516 176.300 0.007 0.000 0.982 3 D CA 1.152 55.155 54.000 0.005 0.000 0.828 3 D CB -0.366 40.436 40.800 0.003 0.000 0.967 3 D HN 0.358 nan 8.370 nan 0.000 0.464 4 L N 0.319 121.549 121.223 0.012 0.000 2.042 4 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 4 L C 2.435 179.316 176.870 0.017 0.000 1.076 4 L CA 0.824 55.676 54.840 0.019 0.000 0.749 4 L CB -0.239 41.840 42.059 0.033 0.000 0.893 4 L HN 0.051 nan 8.230 nan 0.000 0.432 5 I N -0.807 119.773 120.570 0.016 0.000 2.333 5 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 5 I C 2.358 178.480 176.117 0.008 0.000 1.106 5 I CA 0.888 62.196 61.300 0.014 0.000 1.411 5 I CB -0.094 37.914 38.000 0.013 0.000 1.082 5 I HN 0.178 nan 8.210 nan 0.000 0.420 6 L N -0.020 121.207 121.223 0.006 0.000 2.042 6 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 6 L C 2.576 179.447 176.870 0.002 0.000 1.076 6 L CA 1.124 55.966 54.840 0.003 0.000 0.749 6 L CB -0.531 41.530 42.059 0.002 0.000 0.893 6 L HN 0.273 nan 8.230 nan 0.000 0.432 7 L N 0.137 121.361 121.223 0.002 0.000 1.989 7 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 7 L C 2.694 179.562 176.870 -0.004 0.000 1.071 7 L CA 2.127 56.966 54.840 -0.002 0.000 0.749 7 L CB -0.655 41.403 42.059 -0.003 0.000 0.890 7 L HN 0.180 nan 8.230 nan 0.000 0.431 8 A N -0.683 122.136 122.820 -0.001 0.000 1.978 8 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 8 A C 2.321 179.907 177.584 0.002 0.000 1.170 8 A CA 1.625 53.661 52.037 -0.002 0.000 0.636 8 A CB -1.634 17.368 19.000 0.003 0.000 0.810 8 A HN 0.572 nan 8.150 nan 0.000 0.448 9 G N -0.365 108.437 108.800 0.003 0.000 2.462 9 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 9 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 9 G C 1.596 176.498 174.900 0.004 0.000 1.121 9 G CA 1.079 46.181 45.100 0.004 0.000 0.758 9 G HN 0.611 nan 8.290 nan 0.000 0.559 10 K N -0.084 120.317 120.400 0.002 0.000 2.152 10 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 10 K C 2.326 178.930 176.600 0.007 0.000 1.048 10 K CA 0.683 56.972 56.287 0.002 0.000 0.933 10 K CB -0.267 32.232 32.500 -0.002 0.000 0.721 10 K HN 0.305 nan 8.250 nan 0.000 0.447 11 L N 0.909 122.136 121.223 0.006 0.000 2.353 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 11 L C 1.911 178.798 176.870 0.029 0.000 1.133 11 L CA 1.097 55.947 54.840 0.016 0.000 0.798 11 L CB -0.374 41.692 42.059 0.011 0.000 0.922 11 L HN 0.167 nan 8.230 nan 0.000 0.445 12 K N 0.001 120.414 120.400 0.022 0.000 2.288 12 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 12 K C 1.960 178.575 176.600 0.026 0.000 1.048 12 K CA 0.836 57.137 56.287 0.024 0.000 0.956 12 K CB 0.099 32.606 32.500 0.012 0.000 0.746 12 K HN 0.369 nan 8.250 nan 0.000 0.461 13 R N -0.015 120.498 120.500 0.023 0.000 2.250 13 R HA 0.230 4.570 4.340 -0.000 0.000 0.194 13 R C 0.480 176.796 176.300 0.027 0.000 0.927 13 R CA -0.110 56.002 56.100 0.021 0.000 1.052 13 R CB 0.388 30.696 30.300 0.013 0.000 1.055 13 R HN 0.031 nan 8.270 nan 0.000 0.537 14 I N 4.949 125.535 120.570 0.027 0.000 2.517 14 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 14 I C -2.050 174.094 176.117 0.045 0.000 1.106 14 I CA -1.841 59.475 61.300 0.028 0.000 1.402 14 I CB 0.662 38.673 38.000 0.018 0.000 1.399 14 I HN -0.169 nan 8.210 nan 0.000 0.535 15 P HA 0.137 nan 4.420 nan 0.000 0.278 15 P C -0.874 176.465 177.300 0.065 0.000 1.238 15 P CA -0.619 62.523 63.100 0.071 0.000 0.794 15 P CB 0.574 32.312 31.700 0.063 0.000 0.955 16 R N 3.246 123.813 120.500 0.112 0.000 2.345 16 R HA 0.125 4.465 4.340 -0.000 0.000 0.331 16 R C 1.420 177.710 176.300 -0.016 0.000 1.067 16 R CA -0.059 56.070 56.100 0.049 0.000 0.962 16 R CB 0.003 30.417 30.300 0.191 0.000 0.987 16 R HN 0.521 nan 8.270 nan 0.000 0.451 17 M N 1.530 121.090 119.600 -0.067 0.000 2.200 17 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 17 M C 2.075 178.331 176.300 -0.072 0.000 1.066 17 M CA 1.427 56.702 55.300 -0.040 0.000 1.127 17 M CB -0.957 31.629 32.600 -0.024 0.000 1.379 17 M HN 0.730 nan 8.290 nan 0.000 0.420 18 G N -0.062 108.623 108.800 -0.192 0.000 2.529 18 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 18 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 18 G C 1.326 176.157 174.900 -0.115 0.000 1.177 18 G CA 1.063 46.053 45.100 -0.184 0.000 0.773 18 G HN 0.546 nan 8.290 nan 0.000 0.573 19 W N 0.355 121.647 121.300 -0.014 0.000 2.355 19 W HA 0.072 4.732 4.660 -0.000 0.000 0.309 19 W C 2.490 178.963 176.519 -0.076 0.000 1.206 19 W CA 0.289 57.577 57.345 -0.096 0.000 1.284 19 W CB -0.592 28.767 29.460 -0.168 0.000 1.145 19 W HN 0.160 nan 8.180 nan 0.000 0.502 20 L N 0.411 121.718 121.223 0.140 0.000 2.056 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 20 L C 2.146 179.049 176.870 0.055 0.000 1.078 20 L CA 1.635 56.519 54.840 0.072 0.000 0.749 20 L CB -0.388 41.704 42.059 0.055 0.000 0.901 20 L HN 0.011 nan 8.230 nan 0.000 0.433 21 I N -0.182 120.423 120.570 0.057 0.000 2.394 21 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 21 I C 2.215 178.376 176.117 0.074 0.000 1.136 21 I CA 0.736 62.068 61.300 0.053 0.000 1.425 21 I CB -0.334 37.692 38.000 0.043 0.000 1.079 21 I HN 0.186 nan 8.210 nan 0.000 0.425 22 K N 0.812 121.282 120.400 0.116 0.000 2.362 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 22 K C 1.458 178.112 176.600 0.091 0.000 1.046 22 K CA 1.075 57.446 56.287 0.140 0.000 0.952 22 K CB -0.252 32.398 32.500 0.250 0.000 0.753 22 K HN 0.526 nan 8.250 nan 0.000 0.466 23 G N 0.605 109.439 108.800 0.056 0.000 2.159 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 23 G C 0.118 175.004 174.900 -0.024 0.000 0.986 23 G CA 0.061 45.173 45.100 0.019 0.000 0.651 23 G HN 0.094 nan 8.290 nan 0.000 0.523 24 V N 2.595 122.477 119.914 -0.054 0.000 2.493 24 V HA 0.154 4.274 4.120 -0.000 0.000 0.292 24 V C 0.346 176.331 176.094 -0.183 0.000 1.016 24 V CA 0.015 62.185 62.300 -0.216 0.000 1.097 24 V CB 1.105 32.641 31.823 -0.479 0.000 0.947 24 V HN 0.278 nan 8.190 nan 0.000 0.479 25 P HA -0.067 nan 4.420 nan 0.000 0.217 25 P C 0.334 177.587 177.300 -0.080 0.000 1.151 25 P CA 0.953 63.997 63.100 -0.094 0.000 0.828 25 P CB 0.282 31.940 31.700 -0.070 0.000 0.788 26 N N 0.336 118.971 118.700 -0.108 0.000 2.752 26 N HA 0.214 4.954 4.740 -0.000 0.000 0.260 26 N C -2.596 172.885 175.510 -0.049 0.000 1.562 26 N CA -1.157 51.863 53.050 -0.051 0.000 0.788 26 N CB 0.880 39.353 38.487 -0.023 0.000 1.192 26 N HN 0.149 nan 8.380 nan 0.000 0.503 27 P HA 0.034 nan 4.420 nan 0.000 0.271 27 P C -0.220 177.162 177.300 0.136 0.000 1.218 27 P CA -0.166 62.934 63.100 -0.000 0.000 0.780 27 P CB 0.774 32.535 31.700 0.100 0.000 0.901 28 E N 1.205 121.545 120.200 0.234 0.000 2.459 28 E HA 0.126 4.476 4.350 -0.000 0.000 0.264 28 E C 0.168 176.889 176.600 0.201 0.000 1.055 28 E CA -0.600 55.921 56.400 0.202 0.000 0.957 28 E CB 0.041 29.865 29.700 0.207 0.000 0.952 28 E HN 0.461 nan 8.360 nan 0.000 0.448 29 S N 1.543 117.333 115.700 0.149 0.000 2.681 29 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 29 S C 1.070 175.769 174.600 0.165 0.000 1.209 29 S CA -0.520 57.758 58.200 0.129 0.000 0.988 29 S CB 1.412 64.663 63.200 0.086 0.000 1.006 29 S HN 0.459 nan 8.310 nan 0.000 0.558 30 V N 1.313 121.305 119.914 0.130 0.000 2.515 30 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 30 V C 2.891 179.083 176.094 0.163 0.000 1.058 30 V CA 2.093 64.485 62.300 0.153 0.000 1.064 30 V CB -1.777 30.094 31.823 0.080 0.000 0.675 30 V HN 0.977 nan 8.190 nan 0.000 0.461 31 A N -0.256 122.629 122.820 0.110 0.000 1.898 31 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 31 A C 2.041 179.708 177.584 0.139 0.000 1.181 31 A CA 1.746 53.841 52.037 0.097 0.000 0.620 31 A CB -0.551 18.487 19.000 0.062 0.000 0.819 31 A HN 0.496 nan 8.150 nan 0.000 0.442 32 D N -0.979 119.507 120.400 0.144 0.000 2.106 32 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 32 D C 1.761 178.194 176.300 0.221 0.000 0.997 32 D CA 1.998 56.093 54.000 0.159 0.000 0.834 32 D CB -0.534 40.346 40.800 0.134 0.000 0.956 32 D HN 0.719 nan 8.370 nan 0.000 0.448 33 H N 0.667 119.823 119.070 0.143 0.000 2.290 33 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 33 H C 1.998 177.417 175.328 0.151 0.000 1.087 33 H CA 2.399 58.538 56.048 0.152 0.000 1.291 33 H CB -0.289 29.573 29.762 0.166 0.000 1.369 33 H HN -0.090 nan 8.280 nan 0.000 0.492 34 S N -0.473 115.180 115.700 -0.080 0.000 2.402 34 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 34 S C 1.819 176.394 174.600 -0.042 0.000 1.021 34 S CA 0.984 59.118 58.200 -0.110 0.000 0.974 34 S CB -0.634 62.558 63.200 -0.014 0.000 0.800 34 S HN 0.577 nan 8.310 nan 0.000 0.484 35 Y N 2.448 122.730 120.300 -0.029 0.000 2.081 35 Y HA -0.177 4.373 4.550 -0.000 0.000 0.280 35 Y C 2.475 178.386 175.900 0.019 0.000 1.163 35 Y CA 1.921 60.019 58.100 -0.003 0.000 1.135 35 Y CB -0.362 38.096 38.460 -0.004 0.000 0.970 35 Y HN 0.041 nan 8.280 nan 0.000 0.498 36 R N -0.533 119.859 120.500 -0.179 0.000 2.148 36 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 36 R C 2.067 178.285 176.300 -0.136 0.000 1.088 36 R CA 1.114 57.106 56.100 -0.179 0.000 0.985 36 R CB -0.278 30.033 30.300 0.019 0.000 0.880 36 R HN 0.352 nan 8.270 nan 0.000 0.451 37 V N 0.858 120.655 119.914 -0.194 0.000 2.287 37 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 37 V C 2.428 178.411 176.094 -0.186 0.000 1.053 37 V CA 2.030 64.209 62.300 -0.200 0.000 1.027 37 V CB -0.738 30.904 31.823 -0.303 0.000 0.646 37 V HN 0.507 nan 8.190 nan 0.000 0.447 38 A N -0.433 122.265 122.820 -0.203 0.000 1.883 38 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 38 A C 2.130 179.595 177.584 -0.199 0.000 1.186 38 A CA 2.174 54.099 52.037 -0.185 0.000 0.624 38 A CB -0.797 18.106 19.000 -0.163 0.000 0.822 38 A HN 0.529 nan 8.150 nan 0.000 0.444 39 F N 0.558 120.252 119.950 -0.427 0.000 2.095 39 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 39 F C 1.967 177.653 175.800 -0.190 0.000 1.104 39 F CA 1.977 59.775 58.000 -0.336 0.000 1.232 39 F CB -0.227 38.511 39.000 -0.437 0.000 0.987 39 F HN 0.189 nan 8.300 nan 0.000 0.475 40 I N -0.668 119.810 120.570 -0.153 0.000 2.315 40 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 40 I C 2.236 178.222 176.117 -0.218 0.000 1.117 40 I CA 1.535 62.733 61.300 -0.171 0.000 1.404 40 I CB -0.811 37.167 38.000 -0.037 0.000 1.071 40 I HN 0.126 nan 8.210 nan 0.000 0.419 41 T N 1.375 115.818 114.554 -0.186 0.000 2.665 41 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 41 T C 1.871 176.463 174.700 -0.181 0.000 1.035 41 T CA 1.602 63.608 62.100 -0.157 0.000 1.151 41 T CB -0.403 68.382 68.868 -0.138 0.000 0.862 41 T HN 0.179 nan 8.240 nan 0.000 0.438 42 L N 0.745 121.825 121.223 -0.237 0.000 1.989 42 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 42 L C 2.251 178.957 176.870 -0.273 0.000 1.071 42 L CA 1.616 56.310 54.840 -0.244 0.000 0.749 42 L CB -0.989 40.899 42.059 -0.284 0.000 0.890 42 L HN 0.158 nan 8.230 nan 0.000 0.431 43 L N -1.020 119.955 121.223 -0.412 0.000 2.012 43 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 43 L C 2.398 179.155 176.870 -0.187 0.000 1.073 43 L CA 1.953 56.588 54.840 -0.342 0.000 0.748 43 L CB -0.548 41.243 42.059 -0.446 0.000 0.891 43 L HN 0.299 nan 8.230 nan 0.000 0.431 44 L N -1.488 119.639 121.223 -0.160 0.000 2.027 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 44 L C 2.683 179.503 176.870 -0.083 0.000 1.074 44 L CA 1.097 55.880 54.840 -0.095 0.000 0.745 44 L CB -1.030 40.985 42.059 -0.074 0.000 0.898 44 L HN 0.319 nan 8.230 nan 0.000 0.433 45 A N 0.005 122.767 122.820 -0.098 0.000 1.903 45 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 45 A C 2.238 179.775 177.584 -0.078 0.000 1.191 45 A CA 1.945 53.931 52.037 -0.084 0.000 0.638 45 A CB -0.432 18.515 19.000 -0.089 0.000 0.823 45 A HN 0.391 nan 8.150 nan 0.000 0.451 46 E N -0.691 119.455 120.200 -0.089 0.000 2.072 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 46 E C 1.960 178.527 176.600 -0.055 0.000 0.985 46 E CA 1.386 57.743 56.400 -0.072 0.000 0.801 46 E CB -0.463 29.189 29.700 -0.081 0.000 0.750 46 E HN 0.743 nan 8.360 nan 0.000 0.452 47 E N 1.161 121.329 120.200 -0.054 0.000 2.130 47 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 47 E C 2.108 178.697 176.600 -0.018 0.000 0.998 47 E CA 0.938 57.321 56.400 -0.030 0.000 0.806 47 E CB -0.381 29.304 29.700 -0.025 0.000 0.738 47 E HN 0.214 nan 8.360 nan 0.000 0.459 48 L N 0.053 121.257 121.223 -0.032 0.000 2.093 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 48 L C 2.693 179.524 176.870 -0.066 0.000 1.085 48 L CA 1.295 56.107 54.840 -0.046 0.000 0.755 48 L CB -0.385 41.632 42.059 -0.069 0.000 0.904 48 L HN 0.133 nan 8.230 nan 0.000 0.435 49 K N 0.139 120.504 120.400 -0.058 0.000 2.057 49 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 49 K C 2.308 178.884 176.600 -0.039 0.000 1.049 49 K CA 1.299 57.553 56.287 -0.054 0.000 0.931 49 K CB 0.129 32.600 32.500 -0.048 0.000 0.714 49 K HN 0.026 nan 8.250 nan 0.000 0.440 50 K N 0.711 121.095 120.400 -0.027 0.000 2.283 50 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 50 K C 1.558 178.158 176.600 -0.000 0.000 1.048 50 K CA 1.118 57.398 56.287 -0.012 0.000 0.948 50 K CB -0.078 32.418 32.500 -0.007 0.000 0.742 50 K HN 0.302 nan 8.250 nan 0.000 0.458 51 K N -0.812 119.590 120.400 0.002 0.000 2.387 51 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 51 K C 0.870 177.466 176.600 -0.006 0.000 1.022 51 K CA 0.575 56.884 56.287 0.037 0.000 1.128 51 K CB 0.889 33.457 32.500 0.115 0.000 0.853 51 K HN 0.408 nan 8.250 nan 0.000 0.523 52 G N 1.459 110.232 108.800 -0.044 0.000 2.137 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.237 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.237 52 G C -0.078 174.742 174.900 -0.134 0.000 1.002 52 G CA -0.071 44.989 45.100 -0.066 0.000 0.702 52 G HN 0.122 nan 8.290 nan 0.000 0.515 53 V N 0.436 120.242 119.914 -0.180 0.000 2.313 53 V HA 0.743 4.863 4.120 -0.000 0.000 0.278 53 V C 0.606 176.609 176.094 -0.152 0.000 1.017 53 V CA -0.081 62.070 62.300 -0.247 0.000 0.823 53 V CB 0.854 32.429 31.823 -0.413 0.000 1.010 53 V HN 0.812 nan 8.190 nan 0.000 0.443 54 E N 5.680 125.808 120.200 -0.119 0.000 2.373 54 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 54 E C -0.573 175.978 176.600 -0.081 0.000 1.032 54 E CA -0.215 56.135 56.400 -0.083 0.000 0.889 54 E CB 1.049 30.711 29.700 -0.064 0.000 0.984 54 E HN 0.536 nan 8.360 nan 0.000 0.425 55 I N 2.054 122.584 120.570 -0.066 0.000 2.647 55 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 55 I C -0.634 175.457 176.117 -0.043 0.000 1.078 55 I CA -0.981 60.284 61.300 -0.057 0.000 1.048 55 I CB 2.157 40.121 38.000 -0.061 0.000 1.239 55 I HN 0.677 nan 8.210 nan 0.000 0.421 56 D N 5.212 125.591 120.400 -0.034 0.000 2.416 56 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 56 D C 1.022 177.306 176.300 -0.027 0.000 1.250 56 D CA 0.076 54.061 54.000 -0.025 0.000 0.967 56 D CB 0.805 41.596 40.800 -0.015 0.000 1.059 56 D HN 0.249 nan 8.370 nan 0.000 0.512 57 V N 3.731 123.626 119.914 -0.032 0.000 2.358 57 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 57 V C 2.339 178.414 176.094 -0.032 0.000 1.047 57 V CA 1.722 63.999 62.300 -0.038 0.000 1.035 57 V CB -0.520 31.277 31.823 -0.043 0.000 0.658 57 V HN 0.608 nan 8.190 nan 0.000 0.452 58 E N 0.774 120.962 120.200 -0.020 0.000 2.033 58 E HA -0.333 4.017 4.350 -0.000 0.000 0.199 58 E C 2.337 178.931 176.600 -0.010 0.000 1.011 58 E CA 2.104 58.497 56.400 -0.012 0.000 0.815 58 E CB -0.211 29.489 29.700 -0.000 0.000 0.755 58 E HN 0.560 nan 8.360 nan 0.000 0.451 59 K N -0.080 120.318 120.400 -0.003 0.000 2.063 59 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 59 K C 2.039 178.633 176.600 -0.010 0.000 1.048 59 K CA 1.314 57.603 56.287 0.004 0.000 0.928 59 K CB -0.233 32.274 32.500 0.012 0.000 0.713 59 K HN 0.202 nan 8.250 nan 0.000 0.442 60 A N 1.216 124.023 122.820 -0.021 0.000 1.933 60 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 60 A C 2.097 179.651 177.584 -0.050 0.000 1.175 60 A CA 1.217 53.234 52.037 -0.032 0.000 0.628 60 A CB -0.476 18.499 19.000 -0.042 0.000 0.814 60 A HN 0.322 nan 8.150 nan 0.000 0.444 61 L N -0.909 120.282 121.223 -0.053 0.000 2.109 61 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 61 L C 2.502 179.332 176.870 -0.068 0.000 1.086 61 L CA 1.453 56.255 54.840 -0.063 0.000 0.760 61 L CB -0.475 41.552 42.059 -0.053 0.000 0.910 61 L HN 0.316 nan 8.230 nan 0.000 0.437 62 K N 0.470 120.830 120.400 -0.066 0.000 2.057 62 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 62 K C 2.076 178.600 176.600 -0.126 0.000 1.049 62 K CA 1.343 57.558 56.287 -0.119 0.000 0.931 62 K CB -0.204 32.230 32.500 -0.110 0.000 0.714 62 K HN 0.238 nan 8.250 nan 0.000 0.440 63 I N 0.982 121.516 120.570 -0.060 0.000 2.179 63 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 63 I C 2.520 178.614 176.117 -0.038 0.000 1.088 63 I CA 1.071 62.360 61.300 -0.018 0.000 1.357 63 I CB -0.394 37.624 38.000 0.031 0.000 1.051 63 I HN 0.146 nan 8.210 nan 0.000 0.409 64 A N 0.993 123.769 122.820 -0.074 0.000 1.908 64 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 64 A C 2.289 179.905 177.584 0.052 0.000 1.181 64 A CA 1.631 53.612 52.037 -0.092 0.000 0.627 64 A CB -0.846 18.079 19.000 -0.125 0.000 0.818 64 A HN 0.401 nan 8.150 nan 0.000 0.445 65 I N -0.259 120.296 120.570 -0.025 0.000 2.252 65 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 65 I C 2.136 178.214 176.117 -0.066 0.000 1.102 65 I CA 1.638 62.912 61.300 -0.043 0.000 1.385 65 I CB -0.241 37.709 38.000 -0.083 0.000 1.064 65 I HN 0.558 nan 8.210 nan 0.000 0.414 66 I N -1.479 119.034 120.570 -0.095 0.000 3.728 66 I HA -0.095 4.075 4.170 -0.000 0.000 0.307 66 I C 2.445 178.529 176.117 -0.055 0.000 1.276 66 I CA 0.848 62.084 61.300 -0.106 0.000 1.285 66 I CB -1.074 36.820 38.000 -0.177 0.000 1.038 66 I HN 0.234 nan 8.210 nan 0.000 0.445 67 H N 0.401 119.395 119.070 -0.128 0.000 2.456 67 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 67 H C 0.206 175.517 175.328 -0.027 0.000 1.079 67 H CA 1.677 57.625 56.048 -0.166 0.000 1.322 67 H CB -0.225 29.093 29.762 -0.740 0.000 1.388 67 H HN 0.353 nan 8.280 nan 0.000 0.538 68 D N 0.224 120.175 120.400 -0.749 0.000 2.479 68 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 68 D C 1.762 177.925 176.300 -0.230 0.000 1.177 68 D CA -0.256 53.487 54.000 -0.428 0.000 0.830 68 D CB 0.363 40.889 40.800 -0.456 0.000 1.014 68 D HN 0.206 nan 8.370 nan 0.000 0.503 69 L N 0.793 121.891 121.223 -0.208 0.000 2.201 69 L HA 0.096 4.436 4.340 -0.000 0.000 0.212 69 L C 2.086 178.873 176.870 -0.138 0.000 1.105 69 L CA 1.455 56.212 54.840 -0.139 0.000 0.775 69 L CB -0.767 41.226 42.059 -0.109 0.000 0.913 69 L HN 0.092 nan 8.230 nan 0.000 0.440 70 G N -1.172 107.500 108.800 -0.213 0.000 2.498 70 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 70 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 70 G C 1.363 176.192 174.900 -0.119 0.000 1.119 70 G CA 0.629 45.604 45.100 -0.208 0.000 0.766 70 G HN 0.553 nan 8.290 nan 0.000 0.552 71 E N 0.466 120.610 120.200 -0.094 0.000 2.347 71 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 71 E C 2.787 179.365 176.600 -0.036 0.000 1.008 71 E CA 0.351 56.721 56.400 -0.048 0.000 0.852 71 E CB -0.072 29.608 29.700 -0.033 0.000 0.783 71 E HN 0.429 nan 8.360 nan 0.000 0.505 72 A N 1.269 124.062 122.820 -0.044 0.000 1.978 72 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 72 A C 2.083 179.652 177.584 -0.025 0.000 1.170 72 A CA 1.172 53.191 52.037 -0.029 0.000 0.636 72 A CB -0.361 18.621 19.000 -0.031 0.000 0.810 72 A HN 0.169 nan 8.150 nan 0.000 0.448 73 I N -1.275 119.275 120.570 -0.034 0.000 2.810 73 I HA -0.010 4.160 4.170 -0.000 0.000 0.262 73 I C 1.658 177.763 176.117 -0.020 0.000 1.131 73 I CA 0.458 61.742 61.300 -0.027 0.000 1.453 73 I CB -0.125 37.854 38.000 -0.035 0.000 1.161 73 I HN 0.136 nan 8.210 nan 0.000 0.444 74 I N 0.928 121.484 120.570 -0.023 0.000 3.427 74 I HA 0.007 4.176 4.170 -0.000 0.000 0.288 74 I C 1.092 177.207 176.117 -0.003 0.000 1.249 74 I CA 0.923 62.217 61.300 -0.011 0.000 1.421 74 I CB -1.223 36.771 38.000 -0.011 0.000 1.086 74 I HN 0.471 nan 8.210 nan 0.000 0.448 75 T N -0.220 114.331 114.554 -0.006 0.000 0.541 75 T HA -0.261 4.089 4.350 -0.000 0.000 0.774 75 T C -0.104 174.597 174.700 0.002 0.000 0.992 75 T CA -0.111 61.988 62.100 -0.001 0.000 4.077 75 T CB -0.885 67.985 68.868 0.003 0.000 2.303 75 T HN 0.225 nan 8.240 nan 0.000 0.398 76 D N 1.319 121.719 120.400 0.001 0.000 2.453 76 D HA 0.435 5.075 4.640 -0.000 0.000 0.223 76 D C 0.574 176.872 176.300 -0.002 0.000 1.183 76 D CA -0.412 53.586 54.000 -0.003 0.000 0.933 76 D CB -0.480 40.310 40.800 -0.017 0.000 1.038 76 D HN 0.655 nan 8.370 nan 0.000 0.513 77 L N 5.479 126.709 121.223 0.012 0.000 2.477 77 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 77 L C -1.547 175.329 176.870 0.009 0.000 1.157 77 L CA -1.413 53.438 54.840 0.018 0.000 0.889 77 L CB 0.326 42.405 42.059 0.033 0.000 1.158 77 L HN 0.287 nan 8.230 nan 0.000 0.473 78 P HA 0.085 nan 4.420 nan 0.000 0.275 78 P C 0.897 178.203 177.300 0.009 0.000 1.266 78 P CA -0.490 62.608 63.100 -0.004 0.000 0.793 78 P CB 1.019 32.720 31.700 0.001 0.000 1.074 79 L N 0.413 121.633 121.223 -0.005 0.000 2.079 79 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 79 L C 2.758 179.635 176.870 0.011 0.000 1.081 79 L CA 2.448 57.282 54.840 -0.010 0.000 0.752 79 L CB -1.100 40.934 42.059 -0.043 0.000 0.896 79 L HN 0.472 nan 8.230 nan 0.000 0.433 80 S N -0.064 115.654 115.700 0.031 0.000 2.370 80 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 80 S C 2.103 176.796 174.600 0.155 0.000 1.033 80 S CA 1.003 59.250 58.200 0.079 0.000 1.011 80 S CB -0.523 62.719 63.200 0.071 0.000 0.852 80 S HN 0.374 nan 8.310 nan 0.000 0.457 81 A N 1.262 124.155 122.820 0.121 0.000 2.016 81 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 81 A C 2.241 179.915 177.584 0.148 0.000 1.162 81 A CA 0.912 53.043 52.037 0.157 0.000 0.662 81 A CB -0.608 18.442 19.000 0.083 0.000 0.812 81 A HN 0.637 nan 8.150 nan 0.000 0.450 82 Q N -0.527 119.317 119.800 0.073 0.000 2.364 82 Q HA -0.103 4.237 4.340 -0.000 0.000 0.207 82 Q C 2.198 178.182 176.000 -0.026 0.000 0.970 82 Q CA 1.455 57.276 55.803 0.031 0.000 0.888 82 Q CB -0.349 28.398 28.738 0.014 0.000 0.951 82 Q HN 0.704 nan 8.270 nan 0.000 0.469 83 K N 0.014 120.362 120.400 -0.086 0.000 2.365 83 K HA -0.103 4.217 4.320 -0.000 0.000 0.199 83 K C 0.911 177.190 176.600 -0.535 0.000 1.045 83 K CA 1.041 57.133 56.287 -0.325 0.000 0.962 83 K CB -0.289 31.937 32.500 -0.458 0.000 0.759 83 K HN 0.378 nan 8.250 nan 0.000 0.469 84 Y N -1.433 118.868 120.300 0.003 0.000 2.432 84 Y HA 0.443 4.993 4.550 -0.000 0.000 0.252 84 Y C 0.392 176.296 175.900 0.007 0.000 1.097 84 Y CA -0.550 57.552 58.100 0.004 0.000 1.250 84 Y CB 0.796 39.257 38.460 0.003 0.000 1.245 84 Y HN -0.023 nan 8.280 nan 0.000 0.522 85 L N 0.369 121.669 121.223 0.128 0.000 2.422 85 L HA 0.402 4.741 4.340 -0.000 0.000 0.264 85 L C -0.690 176.213 176.870 0.055 0.000 0.984 85 L CA -0.996 53.896 54.840 0.087 0.000 0.819 85 L CB 1.724 43.836 42.059 0.087 0.000 1.330 85 L HN -0.106 nan 8.230 nan 0.000 0.410 86 N N 2.479 121.208 118.700 0.049 0.000 2.555 86 N HA 0.070 4.810 4.740 -0.000 0.000 0.244 86 N C 0.640 176.187 175.510 0.062 0.000 1.114 86 N CA 0.186 53.264 53.050 0.047 0.000 0.963 86 N CB 0.913 39.426 38.487 0.043 0.000 1.276 86 N HN 0.610 nan 8.380 nan 0.000 0.510 87 K N 2.581 123.022 120.400 0.067 0.000 2.009 87 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 87 K C 1.672 178.347 176.600 0.125 0.000 1.049 87 K CA 2.093 58.430 56.287 0.083 0.000 0.929 87 K CB 0.122 32.671 32.500 0.082 0.000 0.714 87 K HN 0.564 nan 8.250 nan 0.000 0.440 88 E N 1.419 121.709 120.200 0.149 0.000 2.077 88 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 88 E C 1.731 178.482 176.600 0.251 0.000 0.989 88 E CA 1.602 58.147 56.400 0.242 0.000 0.800 88 E CB -0.700 29.095 29.700 0.157 0.000 0.746 88 E HN 0.660 nan 8.360 nan 0.000 0.452 89 E N -0.184 120.106 120.200 0.150 0.000 2.058 89 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 89 E C 2.371 179.031 176.600 0.101 0.000 0.997 89 E CA 1.134 57.608 56.400 0.123 0.000 0.801 89 E CB -0.261 29.485 29.700 0.078 0.000 0.746 89 E HN 0.472 nan 8.360 nan 0.000 0.450 90 A N 1.007 123.874 122.820 0.078 0.000 1.930 90 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 90 A C 1.915 179.505 177.584 0.010 0.000 1.175 90 A CA 1.396 53.458 52.037 0.041 0.000 0.627 90 A CB -0.400 18.621 19.000 0.036 0.000 0.815 90 A HN 0.330 nan 8.150 nan 0.000 0.443 91 E N -0.146 120.063 120.200 0.015 0.000 2.077 91 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 91 E C 2.319 178.757 176.600 -0.270 0.000 0.989 91 E CA 0.920 57.242 56.400 -0.131 0.000 0.800 91 E CB -0.273 29.349 29.700 -0.130 0.000 0.746 91 E HN 0.616 nan 8.360 nan 0.000 0.452 92 A N 1.504 124.291 122.820 -0.053 0.000 1.902 92 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 92 A C 2.251 179.833 177.584 -0.003 0.000 1.181 92 A CA 1.463 53.519 52.037 0.032 0.000 0.623 92 A CB -0.307 18.898 19.000 0.342 0.000 0.818 92 A HN -0.005 nan 8.150 nan 0.000 0.443 93 K N -0.617 119.791 120.400 0.013 0.000 2.026 93 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 93 K C 2.506 179.091 176.600 -0.025 0.000 1.048 93 K CA 1.231 57.522 56.287 0.006 0.000 0.929 93 K CB -1.181 31.329 32.500 0.015 0.000 0.713 93 K HN 0.726 nan 8.250 nan 0.000 0.439 94 A N 0.856 123.645 122.820 -0.053 0.000 1.877 94 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 94 A C 2.294 179.832 177.584 -0.076 0.000 1.186 94 A CA 1.632 53.632 52.037 -0.062 0.000 0.620 94 A CB -0.628 18.327 19.000 -0.075 0.000 0.822 94 A HN 0.350 nan 8.150 nan 0.000 0.443 95 L N -0.506 120.637 121.223 -0.134 0.000 2.012 95 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 95 L C 2.889 179.735 176.870 -0.039 0.000 1.073 95 L CA 2.047 56.818 54.840 -0.116 0.000 0.748 95 L CB -0.496 41.428 42.059 -0.224 0.000 0.891 95 L HN 0.463 nan 8.230 nan 0.000 0.431 96 K N -0.269 120.117 120.400 -0.022 0.000 2.063 96 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 96 K C 1.587 178.183 176.600 -0.006 0.000 1.048 96 K CA 1.949 58.238 56.287 0.004 0.000 0.928 96 K CB -0.546 31.965 32.500 0.018 0.000 0.713 96 K HN 0.434 nan 8.250 nan 0.000 0.442 97 D N -0.340 120.052 120.400 -0.012 0.000 2.264 97 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 97 D C 1.701 177.993 176.300 -0.013 0.000 0.966 97 D CA 1.640 55.633 54.000 -0.012 0.000 0.864 97 D CB 0.187 40.980 40.800 -0.012 0.000 0.933 97 D HN 0.475 nan 8.370 nan 0.000 0.499 98 V N -2.889 117.016 119.914 -0.015 0.000 3.151 98 V HA 0.252 4.372 4.120 -0.000 0.000 0.241 98 V C 1.038 177.129 176.094 -0.005 0.000 1.173 98 V CA 0.088 62.382 62.300 -0.010 0.000 1.154 98 V CB 0.198 32.016 31.823 -0.008 0.000 0.898 98 V HN -0.053 nan 8.190 nan 0.000 0.473 99 L N 2.194 123.419 121.223 0.004 0.000 2.732 99 L HA 0.444 4.784 4.340 -0.000 0.000 0.246 99 L C -1.690 175.161 176.870 -0.031 0.000 1.407 99 L CA -1.216 53.626 54.840 0.004 0.000 0.861 99 L CB 1.641 43.788 42.059 0.146 0.000 1.161 99 L HN 0.118 nan 8.230 nan 0.000 0.510 100 P HA -0.221 nan 4.420 nan 0.000 0.221 100 P C 1.045 178.304 177.300 -0.068 0.000 1.145 100 P CA 1.235 64.313 63.100 -0.037 0.000 0.795 100 P CB 0.207 31.886 31.700 -0.036 0.000 0.775 101 E N -0.723 119.367 120.200 -0.183 0.000 2.482 101 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 101 E C 0.256 176.666 176.600 -0.316 0.000 1.047 101 E CA 0.795 57.025 56.400 -0.284 0.000 0.869 101 E CB -0.655 28.788 29.700 -0.428 0.000 0.836 101 E HN 0.318 nan 8.360 nan 0.000 0.520 102 Y N 0.990 121.314 120.300 0.040 0.000 2.720 102 Y HA 0.297 4.847 4.550 -0.000 0.000 0.277 102 Y C 1.649 177.609 175.900 0.100 0.000 1.144 102 Y CA -0.408 57.729 58.100 0.062 0.000 1.221 102 Y CB 0.521 39.013 38.460 0.054 0.000 1.163 102 Y HN -0.064 nan 8.280 nan 0.000 0.537 103 T N -0.648 114.018 114.554 0.187 0.000 2.770 103 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 103 T C 2.288 177.113 174.700 0.209 0.000 1.039 103 T CA 1.868 64.079 62.100 0.185 0.000 1.142 103 T CB -0.073 68.862 68.868 0.111 0.000 0.868 103 T HN 0.582 nan 8.240 nan 0.000 0.435 104 E N 1.404 121.697 120.200 0.156 0.000 2.150 104 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 104 E C 2.124 178.811 176.600 0.144 0.000 0.985 104 E CA 0.839 57.315 56.400 0.127 0.000 0.814 104 E CB -1.002 28.753 29.700 0.091 0.000 0.752 104 E HN 0.539 nan 8.360 nan 0.000 0.466 105 L N -1.468 119.872 121.223 0.195 0.000 2.056 105 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 105 L C 2.649 179.655 176.870 0.227 0.000 1.078 105 L CA 1.619 56.571 54.840 0.188 0.000 0.749 105 L CB -0.316 41.860 42.059 0.196 0.000 0.901 105 L HN 0.449 nan 8.230 nan 0.000 0.433 106 F N 1.475 121.510 119.950 0.141 0.000 2.234 106 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 106 F C 2.584 178.488 175.800 0.173 0.000 1.087 106 F CA 1.591 59.693 58.000 0.170 0.000 1.340 106 F CB -0.424 38.658 39.000 0.137 0.000 1.031 106 F HN 0.116 nan 8.300 nan 0.000 0.500 107 E N 0.568 120.816 120.200 0.079 0.000 2.077 107 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 107 E C 1.994 178.547 176.600 -0.078 0.000 0.989 107 E CA 1.703 58.083 56.400 -0.033 0.000 0.800 107 E CB -1.055 28.672 29.700 0.046 0.000 0.746 107 E HN 0.694 nan 8.360 nan 0.000 0.452 108 E N -1.351 118.845 120.200 -0.006 0.000 2.077 108 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 108 E C 2.068 178.639 176.600 -0.049 0.000 0.989 108 E CA 1.275 57.667 56.400 -0.013 0.000 0.800 108 E CB -0.278 29.441 29.700 0.031 0.000 0.746 108 E HN 0.709 nan 8.360 nan 0.000 0.452 109 Y N 1.722 121.940 120.300 -0.137 0.000 2.114 109 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 109 Y C 2.607 178.370 175.900 -0.229 0.000 1.143 109 Y CA 2.002 60.008 58.100 -0.157 0.000 1.135 109 Y CB -0.480 37.917 38.460 -0.105 0.000 0.980 109 Y HN 0.014 nan 8.280 nan 0.000 0.499 110 S N -0.097 115.311 115.700 -0.488 0.000 2.383 110 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 110 S C 1.882 176.276 174.600 -0.343 0.000 1.026 110 S CA 1.095 58.985 58.200 -0.517 0.000 0.981 110 S CB -0.336 62.529 63.200 -0.558 0.000 0.818 110 S HN 0.333 nan 8.310 nan 0.000 0.472 111 K N 1.718 121.971 120.400 -0.246 0.000 2.103 111 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 111 K C 1.281 177.779 176.600 -0.169 0.000 1.052 111 K CA 0.804 56.993 56.287 -0.164 0.000 0.945 111 K CB -1.003 31.435 32.500 -0.105 0.000 0.722 111 K HN 0.613 nan 8.250 nan 0.000 0.443 112 A N 1.044 123.743 122.820 -0.201 0.000 2.745 112 A HA -0.190 4.130 4.320 -0.000 0.000 0.296 112 A C 0.926 178.448 177.584 -0.102 0.000 1.500 112 A CA 0.771 52.704 52.037 -0.175 0.000 0.766 112 A CB -2.220 16.645 19.000 -0.225 0.000 1.030 112 A HN 0.291 nan 8.150 nan 0.000 0.489 113 L N -0.530 120.646 121.223 -0.078 0.000 2.349 113 L HA 0.101 4.441 4.340 -0.000 0.000 0.200 113 L C 1.891 178.739 176.870 -0.036 0.000 1.064 113 L CA 1.015 55.825 54.840 -0.051 0.000 0.821 113 L CB -0.439 41.594 42.059 -0.044 0.000 1.027 113 L HN 0.817 nan 8.230 nan 0.000 0.476 114 T N -1.933 112.601 114.554 -0.033 0.000 2.802 114 T HA 0.095 4.445 4.350 -0.000 0.000 0.305 114 T C 1.196 175.882 174.700 -0.024 0.000 1.053 114 T CA -0.489 61.598 62.100 -0.023 0.000 1.058 114 T CB 1.053 69.912 68.868 -0.015 0.000 0.988 114 T HN -0.114 nan 8.240 nan 0.000 0.539 115 L N 1.015 122.224 121.223 -0.023 0.000 2.042 115 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 115 L C 2.790 179.644 176.870 -0.025 0.000 1.076 115 L CA 1.796 56.620 54.840 -0.027 0.000 0.749 115 L CB -1.320 40.716 42.059 -0.038 0.000 0.893 115 L HN 0.738 nan 8.230 nan 0.000 0.432 116 E N -0.672 119.516 120.200 -0.020 0.000 2.072 116 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 116 E C 2.298 178.898 176.600 -0.001 0.000 0.985 116 E CA 1.098 57.490 56.400 -0.014 0.000 0.801 116 E CB -0.799 28.897 29.700 -0.007 0.000 0.750 116 E HN 0.427 nan 8.360 nan 0.000 0.452 117 G N 0.654 109.452 108.800 -0.003 0.000 2.440 117 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 117 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 117 G C 1.429 176.304 174.900 -0.042 0.000 1.154 117 G CA 0.846 45.940 45.100 -0.009 0.000 0.767 117 G HN 0.234 nan 8.290 nan 0.000 0.552 118 Q N -0.627 119.146 119.800 -0.046 0.000 2.084 118 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 118 Q C 2.498 178.481 176.000 -0.028 0.000 0.978 118 Q CA 1.091 56.866 55.803 -0.046 0.000 0.844 118 Q CB -0.300 28.421 28.738 -0.029 0.000 0.898 118 Q HN 0.416 nan 8.270 nan 0.000 0.426 119 L N 0.311 121.523 121.223 -0.020 0.000 2.012 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 119 L C 2.053 178.913 176.870 -0.018 0.000 1.073 119 L CA 1.607 56.434 54.840 -0.021 0.000 0.748 119 L CB -0.448 41.593 42.059 -0.032 0.000 0.891 119 L HN 0.001 nan 8.230 nan 0.000 0.431 120 V N -0.719 119.198 119.914 0.005 0.000 2.548 120 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 120 V C 2.589 178.739 176.094 0.093 0.000 1.055 120 V CA 1.584 63.892 62.300 0.013 0.000 1.065 120 V CB -0.614 31.231 31.823 0.037 0.000 0.681 120 V HN 0.408 nan 8.190 nan 0.000 0.462 121 K N 0.777 121.229 120.400 0.087 0.000 2.063 121 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 121 K C 1.828 178.442 176.600 0.023 0.000 1.048 121 K CA 1.660 57.957 56.287 0.017 0.000 0.928 121 K CB -0.495 31.909 32.500 -0.160 0.000 0.713 121 K HN 0.437 nan 8.250 nan 0.000 0.442 122 I N 0.084 120.655 120.570 0.003 0.000 2.179 122 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 122 I C 2.227 178.350 176.117 0.010 0.000 1.088 122 I CA 1.276 62.580 61.300 0.006 0.000 1.357 122 I CB -0.374 37.626 38.000 -0.001 0.000 1.051 122 I HN 0.240 nan 8.210 nan 0.000 0.409 123 A N 0.267 123.082 122.820 -0.008 0.000 1.902 123 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 123 A C 1.974 179.560 177.584 0.003 0.000 1.181 123 A CA 2.348 54.369 52.037 -0.026 0.000 0.623 123 A CB -0.782 18.172 19.000 -0.078 0.000 0.818 123 A HN 0.473 nan 8.150 nan 0.000 0.443 124 D N -0.662 119.751 120.400 0.022 0.000 2.097 124 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 124 D C 1.944 178.364 176.300 0.199 0.000 0.989 124 D CA 1.728 55.805 54.000 0.128 0.000 0.827 124 D CB -0.079 40.831 40.800 0.184 0.000 0.966 124 D HN 0.462 nan 8.370 nan 0.000 0.456 125 K N -0.400 120.075 120.400 0.126 0.000 2.097 125 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 125 K C 2.236 178.877 176.600 0.068 0.000 1.050 125 K CA 0.678 57.024 56.287 0.098 0.000 0.938 125 K CB -0.054 32.484 32.500 0.064 0.000 0.718 125 K HN 0.232 nan 8.250 nan 0.000 0.442 126 L N 0.749 122.001 121.223 0.048 0.000 2.056 126 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 126 L C 2.251 179.139 176.870 0.031 0.000 1.078 126 L CA 1.399 56.251 54.840 0.020 0.000 0.749 126 L CB -0.510 41.557 42.059 0.012 0.000 0.901 126 L HN 0.254 nan 8.230 nan 0.000 0.433 127 D N 0.209 120.656 120.400 0.080 0.000 2.104 127 D HA -0.295 4.345 4.640 -0.000 0.000 0.194 127 D C 2.337 178.720 176.300 0.139 0.000 0.994 127 D CA 1.558 55.628 54.000 0.117 0.000 0.830 127 D CB -0.003 40.908 40.800 0.185 0.000 0.959 127 D HN 0.145 nan 8.370 nan 0.000 0.452 128 M N -0.390 119.323 119.600 0.189 0.000 2.080 128 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 128 M C 1.956 178.323 176.300 0.112 0.000 1.068 128 M CA 1.486 56.916 55.300 0.218 0.000 1.109 128 M CB -0.079 32.613 32.600 0.154 0.000 1.342 128 M HN 0.161 nan 8.290 nan 0.000 0.405 129 I N -0.278 120.261 120.570 -0.052 0.000 2.286 129 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 129 I C 2.109 177.974 176.117 -0.421 0.000 1.104 129 I CA 1.027 62.128 61.300 -0.333 0.000 1.397 129 I CB -0.292 37.492 38.000 -0.360 0.000 1.072 129 I HN 0.297 nan 8.210 nan 0.000 0.417 130 I N 0.295 120.742 120.570 -0.204 0.000 2.315 130 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 130 I C 2.615 178.668 176.117 -0.107 0.000 1.117 130 I CA 1.021 62.253 61.300 -0.113 0.000 1.404 130 I CB -0.249 37.722 38.000 -0.048 0.000 1.071 130 I HN 0.239 nan 8.210 nan 0.000 0.419 131 Q N 1.359 121.041 119.800 -0.197 0.000 2.124 131 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 131 Q C 2.159 177.745 176.000 -0.691 0.000 0.977 131 Q CA 2.143 57.648 55.803 -0.497 0.000 0.850 131 Q CB -0.279 28.177 28.738 -0.469 0.000 0.901 131 Q HN 0.505 nan 8.270 nan 0.000 0.429 132 A N -0.619 121.978 122.820 -0.370 0.000 1.902 132 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 132 A C 2.013 179.629 177.584 0.053 0.000 1.181 132 A CA 1.505 53.452 52.037 -0.149 0.000 0.623 132 A CB -1.145 17.887 19.000 0.053 0.000 0.818 132 A HN 0.641 nan 8.150 nan 0.000 0.443 133 Y N 1.019 121.302 120.300 -0.029 0.000 2.165 133 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 133 Y C 2.150 178.067 175.900 0.028 0.000 1.155 133 Y CA 2.303 60.519 58.100 0.194 0.000 1.164 133 Y CB -0.373 38.229 38.460 0.237 0.000 0.978 133 Y HN 0.482 nan 8.280 nan 0.000 0.513 134 E N -0.960 119.076 120.200 -0.273 0.000 2.077 134 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 134 E C 1.875 178.274 176.600 -0.334 0.000 0.989 134 E CA 1.489 57.647 56.400 -0.403 0.000 0.800 134 E CB -0.385 29.075 29.700 -0.400 0.000 0.746 134 E HN 0.530 nan 8.360 nan 0.000 0.452 135 Y N 1.348 121.468 120.300 -0.300 0.000 2.314 135 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 135 Y C 1.983 177.794 175.900 -0.150 0.000 1.129 135 Y CA 0.713 58.651 58.100 -0.268 0.000 1.201 135 Y CB -0.291 37.933 38.460 -0.393 0.000 0.999 135 Y HN 0.077 nan 8.280 nan 0.000 0.541 136 E N -0.045 120.184 120.200 0.048 0.000 2.077 136 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 136 E C 2.129 178.698 176.600 -0.052 0.000 0.989 136 E CA 1.109 57.533 56.400 0.040 0.000 0.800 136 E CB -0.394 29.372 29.700 0.110 0.000 0.746 136 E HN 0.399 nan 8.360 nan 0.000 0.452 137 L N 0.587 121.702 121.223 -0.181 0.000 2.187 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 137 L C 1.991 178.810 176.870 -0.084 0.000 1.100 137 L CA 0.825 55.558 54.840 -0.179 0.000 0.765 137 L CB -0.128 41.747 42.059 -0.306 0.000 0.904 137 L HN 0.044 nan 8.230 nan 0.000 0.437 138 S N -1.278 114.392 115.700 -0.049 0.000 2.556 138 S HA 0.270 4.739 4.470 -0.000 0.000 0.216 138 S C 1.236 175.833 174.600 -0.004 0.000 0.970 138 S CA 0.630 58.821 58.200 -0.015 0.000 0.912 138 S CB 0.974 64.186 63.200 0.020 0.000 0.790 138 S HN 0.635 nan 8.310 nan 0.000 0.504 139 G N 0.885 109.686 108.800 0.002 0.000 2.425 139 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.177 139 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.177 139 G C 0.138 175.053 174.900 0.026 0.000 0.999 139 G CA -0.332 44.773 45.100 0.008 0.000 0.723 139 G HN 0.652 nan 8.290 nan 0.000 0.491 140 A N 0.575 123.421 122.820 0.043 0.000 2.488 140 A HA 0.627 4.947 4.320 -0.000 0.000 0.249 140 A C 0.972 178.616 177.584 0.101 0.000 1.083 140 A CA 0.904 52.986 52.037 0.075 0.000 0.768 140 A CB 0.261 19.324 19.000 0.105 0.000 1.017 140 A HN 0.325 nan 8.150 nan 0.000 0.496 141 K N 1.041 121.499 120.400 0.098 0.000 2.387 141 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 141 K C 0.154 176.828 176.600 0.124 0.000 1.030 141 K CA 0.222 56.568 56.287 0.098 0.000 1.099 141 K CB 0.343 32.881 32.500 0.064 0.000 0.863 141 K HN 0.823 nan 8.250 nan 0.000 0.529 142 N N 0.421 119.219 118.700 0.163 0.000 2.365 142 N HA 0.054 4.794 4.740 -0.000 0.000 0.257 142 N C 0.315 175.990 175.510 0.275 0.000 1.287 142 N CA -0.171 52.984 53.050 0.176 0.000 0.882 142 N CB 0.094 38.664 38.487 0.138 0.000 1.250 142 N HN 0.056 nan 8.380 nan 0.000 0.507 143 L N 0.310 121.757 121.223 0.373 0.000 2.959 143 L HA 0.233 4.573 4.340 -0.000 0.000 0.259 143 L C 1.669 178.930 176.870 0.653 0.000 1.185 143 L CA 0.053 55.269 54.840 0.627 0.000 0.998 143 L CB 0.233 42.689 42.059 0.662 0.000 1.337 143 L HN 0.142 nan 8.230 nan 0.000 0.555 144 S N 0.167 116.119 115.700 0.420 0.000 2.399 144 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 144 S C 1.690 176.530 174.600 0.401 0.000 1.022 144 S CA 1.416 59.849 58.200 0.388 0.000 0.983 144 S CB -0.296 62.991 63.200 0.145 0.000 0.803 144 S HN 0.702 nan 8.310 nan 0.000 0.480 145 E N 0.453 120.767 120.200 0.189 0.000 2.209 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 145 E C 1.437 178.051 176.600 0.023 0.000 0.993 145 E CA 1.189 57.601 56.400 0.019 0.000 0.819 145 E CB -0.766 28.815 29.700 -0.198 0.000 0.745 145 E HN 0.620 nan 8.360 nan 0.000 0.477 146 F N -0.045 120.051 119.950 0.244 0.000 2.365 146 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 146 F C 1.379 177.214 175.800 0.057 0.000 1.090 146 F CA 0.695 58.761 58.000 0.110 0.000 1.408 146 F CB -0.342 38.726 39.000 0.114 0.000 1.060 146 F HN 0.045 nan 8.300 nan 0.000 0.534 147 W N 0.177 121.626 121.300 0.248 0.000 2.699 147 W HA -0.064 4.596 4.660 -0.000 0.000 0.249 147 W C 1.753 178.332 176.519 0.101 0.000 1.280 147 W CA 0.306 57.751 57.345 0.167 0.000 1.345 147 W CB -0.877 28.668 29.460 0.142 0.000 1.128 147 W HN -0.114 nan 8.180 nan 0.000 0.642 148 N N 0.491 119.345 118.700 0.258 0.000 2.453 148 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 148 N C 1.737 177.309 175.510 0.104 0.000 1.041 148 N CA 1.362 54.498 53.050 0.143 0.000 0.900 148 N CB -0.671 37.859 38.487 0.072 0.000 0.961 148 N HN 0.162 nan 8.380 nan 0.000 0.443 149 A N 0.757 123.641 122.820 0.106 0.000 2.067 149 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 149 A C 2.259 179.886 177.584 0.072 0.000 1.158 149 A CA 0.460 52.542 52.037 0.075 0.000 0.661 149 A CB -0.515 18.530 19.000 0.076 0.000 0.801 149 A HN 0.209 nan 8.150 nan 0.000 0.452 150 L N -0.484 120.800 121.223 0.101 0.000 2.043 150 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 150 L C 2.540 179.450 176.870 0.067 0.000 1.075 150 L CA 1.974 56.871 54.840 0.095 0.000 0.752 150 L CB -0.545 41.601 42.059 0.145 0.000 0.891 150 L HN 0.505 nan 8.230 nan 0.000 0.432 151 E N -0.240 120.001 120.200 0.067 0.000 2.160 151 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 151 E C 1.514 178.130 176.600 0.026 0.000 0.991 151 E CA 1.293 57.719 56.400 0.043 0.000 0.810 151 E CB -0.125 29.599 29.700 0.040 0.000 0.742 151 E HN 0.529 nan 8.360 nan 0.000 0.466 152 D N 0.420 120.836 120.400 0.026 0.000 2.312 152 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 152 D C 1.807 178.110 176.300 0.005 0.000 0.964 152 D CA 0.601 54.607 54.000 0.010 0.000 0.877 152 D CB -0.015 40.789 40.800 0.008 0.000 0.924 152 D HN 0.218 nan 8.370 nan 0.000 0.515 153 L N 0.575 121.806 121.223 0.014 0.000 2.131 153 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 153 L C 2.797 179.670 176.870 0.005 0.000 1.087 153 L CA 1.346 56.192 54.840 0.009 0.000 0.767 153 L CB -0.863 41.207 42.059 0.018 0.000 0.917 153 L HN 0.053 nan 8.230 nan 0.000 0.441 154 E N 1.518 121.722 120.200 0.006 0.000 2.209 154 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 154 E C 2.031 178.628 176.600 -0.004 0.000 0.993 154 E CA 1.632 58.032 56.400 0.000 0.000 0.819 154 E CB -0.673 29.028 29.700 0.001 0.000 0.745 154 E HN 0.555 nan 8.360 nan 0.000 0.477 155 K N -0.688 119.708 120.400 -0.006 0.000 2.439 155 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 155 K C 0.393 176.985 176.600 -0.013 0.000 1.041 155 K CA 0.165 56.446 56.287 -0.011 0.000 0.970 155 K CB -0.044 32.447 32.500 -0.014 0.000 0.773 155 K HN 0.320 nan 8.250 nan 0.000 0.479 156 L N 1.723 122.940 121.223 -0.010 0.000 2.257 156 L HA 0.122 4.462 4.340 -0.000 0.000 0.290 156 L C 1.162 178.037 176.870 0.008 0.000 1.044 156 L CA -0.623 54.212 54.840 -0.008 0.000 0.810 156 L CB 1.135 43.186 42.059 -0.013 0.000 1.193 156 L HN -0.030 nan 8.230 nan 0.000 0.425 157 E N 2.035 122.244 120.200 0.015 0.000 2.114 157 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 157 E C 2.107 178.757 176.600 0.083 0.000 1.008 157 E CA 1.188 57.611 56.400 0.039 0.000 0.810 157 E CB 0.008 29.736 29.700 0.047 0.000 0.739 157 E HN 0.553 nan 8.360 nan 0.000 0.456 158 I N 1.345 121.968 120.570 0.088 0.000 2.700 158 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 158 I C 2.365 178.576 176.117 0.157 0.000 1.219 158 I CA 1.368 62.758 61.300 0.151 0.000 1.463 158 I CB -1.030 37.007 38.000 0.063 0.000 1.092 158 I HN 0.315 nan 8.210 nan 0.000 0.452 159 S N 1.789 117.532 115.700 0.073 0.000 2.474 159 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 159 S C 2.081 176.683 174.600 0.003 0.000 0.997 159 S CA 1.074 59.297 58.200 0.039 0.000 0.949 159 S CB -0.880 62.329 63.200 0.015 0.000 0.766 159 S HN 0.844 nan 8.310 nan 0.000 0.517 160 R N -0.089 120.387 120.500 -0.041 0.000 2.189 160 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 160 R C 0.888 176.984 176.300 -0.341 0.000 1.092 160 R CA 1.154 57.136 56.100 -0.196 0.000 0.989 160 R CB -0.735 29.401 30.300 -0.273 0.000 0.876 160 R HN 0.529 nan 8.270 nan 0.000 0.457 161 Y N 0.677 120.970 120.300 -0.013 0.000 2.490 161 Y HA 0.276 4.826 4.550 -0.000 0.000 0.281 161 Y C 1.030 176.920 175.900 -0.016 0.000 1.174 161 Y CA 0.183 58.275 58.100 -0.015 0.000 1.295 161 Y CB 0.587 39.037 38.460 -0.017 0.000 1.062 161 Y HN -0.031 nan 8.280 nan 0.000 0.522 162 L N -1.012 120.254 121.223 0.072 0.000 3.347 162 L HA 0.274 4.614 4.340 -0.000 0.000 0.306 162 L C 1.472 178.350 176.870 0.014 0.000 1.301 162 L CA 0.032 54.898 54.840 0.044 0.000 0.985 162 L CB 0.357 42.441 42.059 0.042 0.000 1.400 162 L HN 0.000 nan 8.230 nan 0.000 0.601 163 R N 0.336 120.834 120.500 -0.004 0.000 2.115 163 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 163 R C 1.601 177.899 176.300 -0.003 0.000 1.111 163 R CA 1.394 57.487 56.100 -0.012 0.000 0.976 163 R CB 0.206 30.485 30.300 -0.035 0.000 0.870 163 R HN 0.348 nan 8.270 nan 0.000 0.445 164 E N 0.035 120.236 120.200 0.000 0.000 2.047 164 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 164 E C 1.920 178.523 176.600 0.005 0.000 0.987 164 E CA 1.191 57.593 56.400 0.002 0.000 0.799 164 E CB -0.362 29.340 29.700 0.004 0.000 0.752 164 E HN 0.082 nan 8.360 nan 0.000 0.449 165 I N 0.510 121.083 120.570 0.006 0.000 2.252 165 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 165 I C 2.034 178.157 176.117 0.010 0.000 1.102 165 I CA 0.930 62.234 61.300 0.006 0.000 1.385 165 I CB -0.452 37.550 38.000 0.003 0.000 1.064 165 I HN 0.214 nan 8.210 nan 0.000 0.414 166 I N 0.895 121.473 120.570 0.013 0.000 2.361 166 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 166 I C 2.910 179.046 176.117 0.031 0.000 1.133 166 I CA 1.780 63.094 61.300 0.023 0.000 1.413 166 I CB -0.862 37.151 38.000 0.021 0.000 1.073 166 I HN 0.538 nan 8.210 nan 0.000 0.424 167 E N 1.021 121.234 120.200 0.021 0.000 2.107 167 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 167 E C 1.920 178.532 176.600 0.020 0.000 0.982 167 E CA 1.248 57.661 56.400 0.021 0.000 0.809 167 E CB -0.718 28.988 29.700 0.010 0.000 0.756 167 E HN 0.632 nan 8.360 nan 0.000 0.459 168 E N 0.019 120.226 120.200 0.011 0.000 2.085 168 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 168 E C 2.275 178.876 176.600 0.001 0.000 0.994 168 E CA 1.397 57.797 56.400 -0.000 0.000 0.801 168 E CB -0.131 29.566 29.700 -0.006 0.000 0.743 168 E HN 0.391 nan 8.360 nan 0.000 0.453 169 V N 0.813 120.740 119.914 0.021 0.000 2.358 169 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 169 V C 2.368 178.565 176.094 0.172 0.000 1.047 169 V CA 1.758 64.087 62.300 0.048 0.000 1.035 169 V CB -0.436 31.405 31.823 0.030 0.000 0.658 169 V HN 0.176 nan 8.190 nan 0.000 0.452 170 R N 0.007 120.595 120.500 0.148 0.000 2.091 170 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 170 R C 2.587 178.936 176.300 0.083 0.000 1.136 170 R CA 1.657 57.852 56.100 0.158 0.000 0.959 170 R CB -0.196 30.159 30.300 0.091 0.000 0.856 170 R HN 0.302 nan 8.270 nan 0.000 0.437 171 R N 0.163 120.687 120.500 0.039 0.000 2.241 171 R HA 0.035 4.375 4.340 -0.000 0.000 0.224 171 R C 1.012 177.298 176.300 -0.024 0.000 1.101 171 R CA 0.764 56.863 56.100 -0.001 0.000 0.995 171 R CB -0.968 29.328 30.300 -0.007 0.000 0.870 171 R HN 0.221 nan 8.270 nan 0.000 0.463 172 L N 0.000 121.209 121.223 -0.024 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 172 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 172 L CB 0.000 41.886 42.059 -0.289 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502