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 2yve_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSKKEMILRT AIDYIGEYSL ETLSYDSLAE ATGLSKSGLI YHFPSRHALL DATA SEQUENCE LGMHELLADD WDKELRDITR DPEDPLERLR AVVVTLAENV SRPELLLLID DATA SEQUENCE APSHPDFLNA WRTVNHQWIP DTDDLENDAH KRAVYLVQLA ADGLFVHDYI DATA SEQUENCE HDDVLSKSKR QAMLETILEL IP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.107 62.100 0.011 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 S N 2.217 117.922 115.700 0.008 0.000 2.593 4 S HA 0.385 4.855 4.470 -0.001 0.000 0.269 4 S C 1.019 175.605 174.600 -0.024 0.000 1.334 4 S CA -0.125 58.076 58.200 0.002 0.000 1.015 4 S CB 1.470 64.675 63.200 0.008 0.000 0.912 4 S HN 0.551 nan 8.310 nan 0.000 0.541 5 K N 1.472 121.839 120.400 -0.055 0.000 2.097 5 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 5 K C 2.159 178.625 176.600 -0.222 0.000 1.050 5 K CA 1.443 57.656 56.287 -0.123 0.000 0.938 5 K CB -0.279 32.145 32.500 -0.128 0.000 0.718 5 K HN 0.744 nan 8.250 nan 0.000 0.442 6 K N 1.029 121.253 120.400 -0.294 0.000 2.032 6 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 6 K C 2.054 178.691 176.600 0.061 0.000 1.048 6 K CA 2.020 58.206 56.287 -0.167 0.000 0.927 6 K CB -0.079 32.361 32.500 -0.101 0.000 0.712 6 K HN 0.256 nan 8.250 nan 0.000 0.441 7 E N 0.131 120.346 120.200 0.025 0.000 2.077 7 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 7 E C 2.087 178.700 176.600 0.021 0.000 0.989 7 E CA 1.183 57.605 56.400 0.037 0.000 0.800 7 E CB -0.070 29.644 29.700 0.022 0.000 0.746 7 E HN 0.308 nan 8.360 nan 0.000 0.452 8 M N 0.932 120.536 119.600 0.006 0.000 2.117 8 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 8 M C 1.988 178.294 176.300 0.010 0.000 1.065 8 M CA 1.476 56.780 55.300 0.006 0.000 1.114 8 M CB -0.459 32.142 32.600 0.001 0.000 1.361 8 M HN 0.229 nan 8.290 nan 0.000 0.408 9 I N 0.438 121.023 120.570 0.025 0.000 2.179 9 I HA -0.362 3.808 4.170 -0.001 0.000 0.242 9 I C 2.391 178.484 176.117 -0.040 0.000 1.088 9 I CA 1.154 62.476 61.300 0.037 0.000 1.357 9 I CB -0.471 37.631 38.000 0.169 0.000 1.051 9 I HN 0.301 nan 8.210 nan 0.000 0.409 10 L N -0.010 121.188 121.223 -0.041 0.000 2.046 10 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 10 L C 2.809 179.630 176.870 -0.081 0.000 1.077 10 L CA 1.135 55.899 54.840 -0.126 0.000 0.747 10 L CB -0.631 41.387 42.059 -0.069 0.000 0.896 10 L HN 0.206 nan 8.230 nan 0.000 0.432 11 R N -0.418 120.063 120.500 -0.033 0.000 2.096 11 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 11 R C 2.210 178.505 176.300 -0.009 0.000 1.127 11 R CA 1.755 57.844 56.100 -0.017 0.000 0.968 11 R CB -1.162 29.137 30.300 -0.001 0.000 0.861 11 R HN 0.374 nan 8.270 nan 0.000 0.440 12 T N 1.279 115.830 114.554 -0.006 0.000 2.777 12 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 12 T C 1.964 176.681 174.700 0.029 0.000 1.040 12 T CA 1.414 63.525 62.100 0.019 0.000 1.141 12 T CB -0.193 68.684 68.868 0.015 0.000 0.868 12 T HN 0.356 nan 8.240 nan 0.000 0.444 13 A N 1.109 123.905 122.820 -0.041 0.000 1.933 13 A HA 0.000 4.319 4.320 -0.001 0.000 0.218 13 A C 2.272 179.857 177.584 0.001 0.000 1.175 13 A CA 1.123 53.123 52.037 -0.062 0.000 0.628 13 A CB -0.766 18.113 19.000 -0.202 0.000 0.814 13 A HN 0.513 nan 8.150 nan 0.000 0.444 14 I N -0.110 120.438 120.570 -0.037 0.000 2.226 14 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 14 I C 1.851 177.974 176.117 0.010 0.000 1.100 14 I CA 1.481 62.761 61.300 -0.033 0.000 1.374 14 I CB -0.403 37.567 38.000 -0.049 0.000 1.057 14 I HN 0.236 nan 8.210 nan 0.000 0.413 15 D N -0.019 120.400 120.400 0.031 0.000 2.117 15 D HA -0.236 4.404 4.640 -0.001 0.000 0.197 15 D C 1.924 178.262 176.300 0.063 0.000 0.987 15 D CA 1.287 55.307 54.000 0.033 0.000 0.829 15 D CB -0.405 40.419 40.800 0.040 0.000 0.961 15 D HN 0.357 nan 8.370 nan 0.000 0.460 16 Y N 1.943 122.255 120.300 0.021 0.000 2.165 16 Y HA -0.211 4.339 4.550 -0.001 0.000 0.286 16 Y C 2.191 178.149 175.900 0.097 0.000 1.155 16 Y CA 1.572 59.733 58.100 0.102 0.000 1.164 16 Y CB -0.378 38.121 38.460 0.065 0.000 0.978 16 Y HN 0.045 nan 8.280 nan 0.000 0.513 17 I N -2.113 118.557 120.570 0.166 0.000 2.676 17 I HA 0.058 4.228 4.170 -0.001 0.000 0.259 17 I C 2.271 178.349 176.117 -0.064 0.000 1.194 17 I CA 1.460 62.798 61.300 0.063 0.000 1.473 17 I CB -0.949 37.084 38.000 0.055 0.000 1.096 17 I HN 0.172 nan 8.210 nan 0.000 0.443 18 G N 0.978 109.728 108.800 -0.083 0.000 2.396 18 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.214 18 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.214 18 G C 1.543 176.330 174.900 -0.189 0.000 1.166 18 G CA 0.304 45.338 45.100 -0.110 0.000 0.793 18 G HN 0.334 nan 8.290 nan 0.000 0.533 19 E N -0.320 119.707 120.200 -0.288 0.000 2.112 19 E HA 0.042 4.391 4.350 -0.001 0.000 0.190 19 E C 1.464 177.600 176.600 -0.773 0.000 0.979 19 E CA 0.800 56.885 56.400 -0.524 0.000 0.814 19 E CB -0.071 29.255 29.700 -0.625 0.000 0.762 19 E HN 0.555 nan 8.360 nan 0.000 0.460 20 Y N 0.292 120.339 120.300 -0.423 0.000 2.917 20 Y HA 0.190 4.739 4.550 -0.001 0.000 0.177 20 Y C 0.966 176.730 175.900 -0.228 0.000 0.935 20 Y CA 0.309 58.170 58.100 -0.400 0.000 1.653 20 Y CB -0.009 37.986 38.460 -0.775 0.000 1.223 20 Y HN -0.082 nan 8.280 nan 0.000 0.443 21 S N -1.769 113.937 115.700 0.011 0.000 2.611 21 S HA 0.232 4.701 4.470 -0.001 0.000 0.270 21 S C -0.345 174.328 174.600 0.122 0.000 1.131 21 S CA -0.731 57.497 58.200 0.047 0.000 0.826 21 S CB 0.383 63.614 63.200 0.051 0.000 1.095 21 S HN 0.263 nan 8.310 nan 0.000 0.461 22 L N 0.826 122.087 121.223 0.064 0.000 2.093 22 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 22 L C 2.389 179.296 176.870 0.060 0.000 1.085 22 L CA 1.495 56.365 54.840 0.050 0.000 0.755 22 L CB -0.524 41.534 42.059 -0.001 0.000 0.904 22 L HN 0.784 nan 8.230 nan 0.000 0.435 23 E N -0.517 119.720 120.200 0.062 0.000 2.160 23 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 23 E C 1.947 178.588 176.600 0.067 0.000 0.991 23 E CA 1.765 58.199 56.400 0.057 0.000 0.810 23 E CB -0.274 29.456 29.700 0.049 0.000 0.742 23 E HN 0.490 nan 8.360 nan 0.000 0.466 24 T N -1.701 112.925 114.554 0.119 0.000 3.086 24 T HA 0.161 4.511 4.350 -0.001 0.000 0.250 24 T C 0.521 175.288 174.700 0.112 0.000 1.074 24 T CA -0.457 61.721 62.100 0.129 0.000 0.988 24 T CB -0.118 68.847 68.868 0.162 0.000 0.988 24 T HN -0.029 nan 8.240 nan 0.000 0.530 25 L N 3.743 125.020 121.223 0.091 0.000 2.418 25 L HA 0.528 4.868 4.340 -0.001 0.000 0.274 25 L C -0.049 176.694 176.870 -0.212 0.000 1.135 25 L CA 0.172 54.905 54.840 -0.179 0.000 0.870 25 L CB 0.224 42.216 42.059 -0.112 0.000 1.154 25 L HN 0.474 nan 8.230 nan 0.000 0.462 26 S N 2.636 118.163 115.700 -0.288 0.000 2.671 26 S HA 0.401 4.870 4.470 -0.001 0.000 0.277 26 S C 0.627 175.085 174.600 -0.237 0.000 1.165 26 S CA -0.682 57.387 58.200 -0.218 0.000 0.822 26 S CB 0.352 63.500 63.200 -0.087 0.000 1.150 26 S HN 0.457 nan 8.310 nan 0.000 0.479 27 Y N 1.092 121.349 120.300 -0.071 0.000 2.274 27 Y HA -0.089 4.460 4.550 -0.003 0.000 0.290 27 Y C 2.111 177.970 175.900 -0.069 0.000 1.145 27 Y CA 1.857 59.926 58.100 -0.052 0.000 1.203 27 Y CB -0.453 38.004 38.460 -0.006 0.000 0.984 27 Y HN 0.645 nan 8.280 nan 0.000 0.533 28 D N -0.814 119.631 120.400 0.075 0.000 2.097 28 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 28 D C 2.340 178.603 176.300 -0.062 0.000 0.984 28 D CA 1.893 55.901 54.000 0.013 0.000 0.826 28 D CB -0.534 40.271 40.800 0.008 0.000 0.973 28 D HN 0.393 nan 8.370 nan 0.000 0.460 29 S N 0.265 115.874 115.700 -0.152 0.000 2.406 29 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 29 S C 1.968 176.365 174.600 -0.337 0.000 1.020 29 S CA 0.345 58.388 58.200 -0.263 0.000 0.965 29 S CB -0.356 62.605 63.200 -0.398 0.000 0.798 29 S HN 0.145 nan 8.310 nan 0.000 0.488 30 L N 1.815 122.844 121.223 -0.323 0.000 2.179 30 L HA 0.358 4.697 4.340 -0.001 0.000 0.208 30 L C 2.568 179.389 176.870 -0.083 0.000 1.096 30 L CA 1.235 55.926 54.840 -0.248 0.000 0.779 30 L CB -1.146 40.770 42.059 -0.238 0.000 0.922 30 L HN 0.339 nan 8.230 nan 0.000 0.443 31 A N -0.719 122.085 122.820 -0.028 0.000 1.877 31 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 31 A C 2.320 179.905 177.584 0.002 0.000 1.186 31 A CA 1.751 53.799 52.037 0.019 0.000 0.620 31 A CB -0.680 18.344 19.000 0.040 0.000 0.822 31 A HN 0.576 nan 8.150 nan 0.000 0.443 32 E N -0.157 120.032 120.200 -0.019 0.000 2.077 32 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 32 E C 2.120 178.726 176.600 0.010 0.000 0.989 32 E CA 1.091 57.487 56.400 -0.006 0.000 0.800 32 E CB -0.251 29.439 29.700 -0.017 0.000 0.746 32 E HN 0.531 nan 8.360 nan 0.000 0.452 33 A N 0.300 123.121 122.820 0.001 0.000 1.930 33 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 33 A C 2.350 179.956 177.584 0.037 0.000 1.175 33 A CA 2.135 54.199 52.037 0.044 0.000 0.627 33 A CB -0.748 18.290 19.000 0.063 0.000 0.815 33 A HN 0.505 nan 8.150 nan 0.000 0.443 34 T N -5.179 109.387 114.554 0.020 0.000 3.051 34 T HA 0.395 4.745 4.350 -0.001 0.000 0.255 34 T C 1.540 176.259 174.700 0.032 0.000 1.085 34 T CA 1.145 63.262 62.100 0.029 0.000 1.109 34 T CB 0.146 69.034 68.868 0.034 0.000 0.921 34 T HN 1.660 nan 8.240 nan 0.000 0.488 35 G N 1.317 110.134 108.800 0.029 0.000 2.179 35 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 35 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 35 G C -0.033 174.886 174.900 0.033 0.000 0.977 35 G CA 0.271 45.388 45.100 0.028 0.000 0.641 35 G HN 0.630 nan 8.290 nan 0.000 0.533 36 L N 1.410 122.660 121.223 0.044 0.000 2.416 36 L HA 0.623 4.962 4.340 -0.001 0.000 0.262 36 L C 1.437 178.340 176.870 0.055 0.000 1.093 36 L CA -0.252 54.622 54.840 0.057 0.000 0.801 36 L CB 1.333 43.446 42.059 0.089 0.000 1.191 36 L HN 0.390 nan 8.230 nan 0.000 0.459 37 S N -0.057 115.673 115.700 0.050 0.000 2.632 37 S HA 0.203 4.673 4.470 -0.001 0.000 0.267 37 S C 0.717 175.351 174.600 0.057 0.000 1.276 37 S CA -0.699 57.525 58.200 0.039 0.000 0.998 37 S CB 1.296 64.509 63.200 0.021 0.000 0.953 37 S HN 0.581 nan 8.310 nan 0.000 0.547 38 K N 0.956 121.379 120.400 0.038 0.000 2.103 38 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 38 K C 2.396 178.987 176.600 -0.014 0.000 1.048 38 K CA 1.654 57.958 56.287 0.027 0.000 0.930 38 K CB -0.489 32.003 32.500 -0.014 0.000 0.716 38 K HN 0.635 nan 8.250 nan 0.000 0.444 39 S N 0.373 116.064 115.700 -0.015 0.000 2.368 39 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 39 S C 2.092 176.716 174.600 0.041 0.000 1.030 39 S CA 1.375 59.566 58.200 -0.015 0.000 0.999 39 S CB -0.475 62.715 63.200 -0.016 0.000 0.844 39 S HN 0.571 nan 8.310 nan 0.000 0.459 40 G N 1.640 110.478 108.800 0.064 0.000 2.422 40 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.218 40 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.218 40 G C 1.334 176.380 174.900 0.243 0.000 1.146 40 G CA 0.525 45.695 45.100 0.117 0.000 0.769 40 G HN 0.426 nan 8.290 nan 0.000 0.547 41 L N -0.023 121.345 121.223 0.240 0.000 2.056 41 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 41 L C 2.826 179.926 176.870 0.384 0.000 1.078 41 L CA 0.652 55.717 54.840 0.375 0.000 0.749 41 L CB -0.345 41.954 42.059 0.401 0.000 0.901 41 L HN 0.176 nan 8.230 nan 0.000 0.433 42 I N -1.164 119.507 120.570 0.169 0.000 2.361 42 I HA -0.350 3.819 4.170 -0.001 0.000 0.251 42 I C 2.532 178.684 176.117 0.058 0.000 1.133 42 I CA 1.361 62.696 61.300 0.058 0.000 1.413 42 I CB -0.339 37.562 38.000 -0.165 0.000 1.073 42 I HN 0.216 nan 8.210 nan 0.000 0.424 43 Y N 1.063 121.320 120.300 -0.072 0.000 2.207 43 Y HA -0.313 4.236 4.550 -0.000 0.000 0.287 43 Y C 2.622 178.334 175.900 -0.313 0.000 1.156 43 Y CA 1.854 59.832 58.100 -0.203 0.000 1.182 43 Y CB -0.200 38.089 38.460 -0.285 0.000 0.979 43 Y HN 0.220 nan 8.280 nan 0.000 0.521 44 H N -1.982 117.020 119.070 -0.114 0.000 2.465 44 H HA 0.117 4.672 4.556 -0.001 0.000 0.289 44 H C -0.430 174.347 175.328 -0.918 0.000 1.022 44 H CA 0.813 56.563 56.048 -0.496 0.000 1.340 44 H CB 0.064 29.601 29.762 -0.375 0.000 1.437 44 H HN 0.182 nan 8.280 nan 0.000 0.539 45 F N 1.674 121.727 119.950 0.171 0.000 2.676 45 F HA 0.264 4.790 4.527 -0.002 0.000 0.371 45 F C -1.719 174.196 175.800 0.191 0.000 1.141 45 F CA -2.483 55.611 58.000 0.158 0.000 1.133 45 F CB 1.745 40.846 39.000 0.168 0.000 1.376 45 F HN -0.111 nan 8.300 nan 0.000 0.491 46 P HA -0.079 nan 4.420 nan 0.000 0.225 46 P C 0.111 177.544 177.300 0.221 0.000 1.148 46 P CA 0.949 64.129 63.100 0.133 0.000 0.779 46 P CB 0.479 32.199 31.700 0.033 0.000 0.780 47 S N -2.465 113.426 115.700 0.319 0.000 2.607 47 S HA 0.437 4.907 4.470 -0.001 0.000 0.273 47 S C 0.824 175.608 174.600 0.306 0.000 1.148 47 S CA -0.957 57.439 58.200 0.328 0.000 0.833 47 S CB 2.273 65.608 63.200 0.224 0.000 1.130 47 S HN -0.160 nan 8.310 nan 0.000 0.470 48 R N -0.013 120.612 120.500 0.208 0.000 2.096 48 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 48 R C 2.086 178.432 176.300 0.076 0.000 1.127 48 R CA 2.033 58.127 56.100 -0.011 0.000 0.968 48 R CB -0.764 29.516 30.300 -0.033 0.000 0.861 48 R HN 0.925 nan 8.270 nan 0.000 0.440 49 H N -0.185 118.945 119.070 0.101 0.000 2.353 49 H HA -0.041 4.517 4.556 0.003 0.000 0.300 49 H C 1.733 177.174 175.328 0.188 0.000 1.090 49 H CA 2.151 58.293 56.048 0.155 0.000 1.327 49 H CB -0.113 29.683 29.762 0.057 0.000 1.383 49 H HN 0.338 nan 8.280 nan 0.000 0.508 50 A N 0.492 123.452 122.820 0.233 0.000 1.933 50 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 50 A C 2.371 180.074 177.584 0.199 0.000 1.175 50 A CA 1.460 53.638 52.037 0.236 0.000 0.628 50 A CB -0.849 18.329 19.000 0.295 0.000 0.814 50 A HN 0.509 nan 8.150 nan 0.000 0.444 51 L N -0.201 121.061 121.223 0.064 0.000 1.994 51 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 51 L C 2.272 178.937 176.870 -0.341 0.000 1.071 51 L CA 1.791 56.431 54.840 -0.333 0.000 0.745 51 L CB -0.535 41.280 42.059 -0.407 0.000 0.892 51 L HN 0.388 nan 8.230 nan 0.000 0.431 52 L N -1.141 119.934 121.223 -0.247 0.000 2.046 52 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 52 L C 2.542 179.267 176.870 -0.242 0.000 1.077 52 L CA 1.199 55.836 54.840 -0.337 0.000 0.747 52 L CB -0.742 41.063 42.059 -0.424 0.000 0.896 52 L HN 0.381 nan 8.230 nan 0.000 0.432 53 L N 0.351 121.547 121.223 -0.046 0.000 2.042 53 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 53 L C 2.351 179.261 176.870 0.066 0.000 1.076 53 L CA 2.189 57.107 54.840 0.129 0.000 0.749 53 L CB -1.098 41.036 42.059 0.125 0.000 0.893 53 L HN 0.154 nan 8.230 nan 0.000 0.432 54 G N -0.846 107.974 108.800 0.035 0.000 2.422 54 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 54 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 54 G C 1.513 176.370 174.900 -0.072 0.000 1.146 54 G CA 1.142 46.279 45.100 0.061 0.000 0.769 54 G HN 0.452 nan 8.290 nan 0.000 0.547 55 M N -0.274 119.206 119.600 -0.201 0.000 2.099 55 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 55 M C 2.412 178.570 176.300 -0.237 0.000 1.067 55 M CA 1.104 56.252 55.300 -0.252 0.000 1.124 55 M CB -0.457 31.927 32.600 -0.360 0.000 1.353 55 M HN 0.185 nan 8.290 nan 0.000 0.410 56 H N 0.330 119.298 119.070 -0.169 0.000 2.321 56 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 56 H C 1.972 176.999 175.328 -0.501 0.000 1.087 56 H CA 1.633 57.537 56.048 -0.240 0.000 1.319 56 H CB -0.371 29.307 29.762 -0.140 0.000 1.379 56 H HN 0.524 nan 8.280 nan 0.000 0.501 57 E N 0.246 120.347 120.200 -0.165 0.000 2.077 57 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 57 E C 2.293 178.789 176.600 -0.174 0.000 0.989 57 E CA 0.665 56.956 56.400 -0.182 0.000 0.800 57 E CB -0.075 29.596 29.700 -0.049 0.000 0.746 57 E HN 0.109 nan 8.360 nan 0.000 0.452 58 L N 0.950 122.102 121.223 -0.119 0.000 2.017 58 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 58 L C 2.051 178.869 176.870 -0.086 0.000 1.073 58 L CA 1.519 56.315 54.840 -0.073 0.000 0.745 58 L CB -0.292 41.741 42.059 -0.043 0.000 0.894 58 L HN 0.116 nan 8.230 nan 0.000 0.432 59 L N -0.826 120.322 121.223 -0.126 0.000 2.083 59 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 59 L C 2.643 179.450 176.870 -0.104 0.000 1.083 59 L CA 1.093 55.910 54.840 -0.039 0.000 0.752 59 L CB -0.927 41.203 42.059 0.118 0.000 0.899 59 L HN 0.376 nan 8.230 nan 0.000 0.433 60 A N -0.024 122.478 122.820 -0.529 0.000 1.902 60 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 60 A C 1.957 179.538 177.584 -0.005 0.000 1.181 60 A CA 2.133 53.941 52.037 -0.382 0.000 0.623 60 A CB -0.617 17.988 19.000 -0.659 0.000 0.818 60 A HN 0.432 nan 8.150 nan 0.000 0.443 61 D N -0.309 120.059 120.400 -0.053 0.000 2.117 61 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 61 D C 1.263 177.593 176.300 0.049 0.000 0.987 61 D CA 1.418 55.423 54.000 0.010 0.000 0.829 61 D CB -0.116 40.681 40.800 -0.005 0.000 0.961 61 D HN 0.349 nan 8.370 nan 0.000 0.460 62 D N -0.574 119.865 120.400 0.065 0.000 2.123 62 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 62 D C 1.572 177.968 176.300 0.161 0.000 0.992 62 D CA 0.660 54.715 54.000 0.092 0.000 0.833 62 D CB -0.492 40.364 40.800 0.093 0.000 0.954 62 D HN 0.407 nan 8.370 nan 0.000 0.455 63 W N 1.950 123.240 121.300 -0.017 0.000 2.379 63 W HA -0.136 4.523 4.660 -0.002 0.000 0.307 63 W C 1.918 178.340 176.519 -0.163 0.000 1.200 63 W CA 1.355 58.668 57.345 -0.054 0.000 1.297 63 W CB -0.832 28.649 29.460 0.036 0.000 1.140 63 W HN -0.052 nan 8.180 nan 0.000 0.507 64 D N -0.256 120.096 120.400 -0.080 0.000 2.123 64 D HA -0.228 4.411 4.640 -0.001 0.000 0.196 64 D C 2.064 178.259 176.300 -0.174 0.000 0.992 64 D CA 2.189 56.049 54.000 -0.233 0.000 0.833 64 D CB -0.085 40.720 40.800 0.009 0.000 0.954 64 D HN 0.095 nan 8.370 nan 0.000 0.455 65 K N -0.287 120.080 120.400 -0.056 0.000 2.057 65 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 65 K C 2.132 178.692 176.600 -0.066 0.000 1.049 65 K CA 1.318 57.587 56.287 -0.030 0.000 0.931 65 K CB -0.127 32.378 32.500 0.008 0.000 0.714 65 K HN 0.127 nan 8.250 nan 0.000 0.440 66 E N 1.398 121.558 120.200 -0.066 0.000 2.077 66 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 66 E C 1.844 178.331 176.600 -0.189 0.000 0.989 66 E CA 1.103 57.463 56.400 -0.066 0.000 0.800 66 E CB -0.189 29.526 29.700 0.025 0.000 0.746 66 E HN 0.181 nan 8.360 nan 0.000 0.452 67 L N -0.038 120.923 121.223 -0.437 0.000 2.017 67 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 67 L C 2.726 179.318 176.870 -0.463 0.000 1.073 67 L CA 1.642 56.017 54.840 -0.775 0.000 0.745 67 L CB -0.363 40.556 42.059 -1.900 0.000 0.894 67 L HN 0.081 nan 8.230 nan 0.000 0.432 68 R N -0.300 120.060 120.500 -0.233 0.000 2.120 68 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 68 R C 1.886 178.199 176.300 0.022 0.000 1.123 68 R CA 1.642 57.778 56.100 0.060 0.000 0.975 68 R CB -0.375 29.991 30.300 0.110 0.000 0.866 68 R HN 0.335 nan 8.270 nan 0.000 0.446 69 D N 0.726 121.109 120.400 -0.028 0.000 2.178 69 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 69 D C 1.655 177.952 176.300 -0.006 0.000 0.974 69 D CA 0.912 54.907 54.000 -0.009 0.000 0.841 69 D CB 0.195 40.987 40.800 -0.013 0.000 0.953 69 D HN 0.401 nan 8.370 nan 0.000 0.478 70 I N -3.097 117.456 120.570 -0.028 0.000 3.968 70 I HA 0.263 4.432 4.170 -0.001 0.000 0.328 70 I C -0.008 176.115 176.117 0.009 0.000 1.290 70 I CA -0.184 61.109 61.300 -0.012 0.000 1.163 70 I CB 0.214 38.199 38.000 -0.024 0.000 1.024 70 I HN -0.306 nan 8.210 nan 0.000 0.413 71 T N 2.151 116.724 114.554 0.031 0.000 2.799 71 T HA 0.170 4.519 4.350 -0.001 0.000 0.296 71 T C 0.983 175.726 174.700 0.071 0.000 0.947 71 T CA -0.039 62.113 62.100 0.087 0.000 1.141 71 T CB 1.308 70.305 68.868 0.215 0.000 0.891 71 T HN 0.265 nan 8.240 nan 0.000 0.533 72 R N 1.738 122.271 120.500 0.056 0.000 2.092 72 R HA 0.049 4.389 4.340 -0.001 0.000 0.231 72 R C 0.578 176.902 176.300 0.039 0.000 1.119 72 R CA 0.885 57.009 56.100 0.040 0.000 0.970 72 R CB 0.150 30.469 30.300 0.032 0.000 0.864 72 R HN 0.510 nan 8.270 nan 0.000 0.440 73 D N -0.991 119.435 120.400 0.044 0.000 2.386 73 D HA 0.135 4.775 4.640 -0.001 0.000 0.247 73 D C -2.139 174.178 176.300 0.030 0.000 1.336 73 D CA -2.233 51.784 54.000 0.030 0.000 0.976 73 D CB 1.625 42.437 40.800 0.019 0.000 1.257 73 D HN -0.122 nan 8.370 nan 0.000 0.570 74 P HA -0.053 nan 4.420 nan 0.000 0.230 74 P C 0.525 177.782 177.300 -0.071 0.000 1.158 74 P CA 0.586 63.680 63.100 -0.009 0.000 0.769 74 P CB 0.668 32.369 31.700 0.002 0.000 0.807 75 E N -0.342 119.831 120.200 -0.044 0.000 2.474 75 E HA 0.025 4.375 4.350 -0.001 0.000 0.194 75 E C 0.202 176.776 176.600 -0.044 0.000 1.041 75 E CA 0.331 56.698 56.400 -0.055 0.000 0.874 75 E CB -0.088 29.590 29.700 -0.037 0.000 0.914 75 E HN 0.248 nan 8.360 nan 0.000 0.498 76 D N 1.338 121.722 120.400 -0.026 0.000 2.412 76 D HA 0.098 4.737 4.640 -0.001 0.000 0.224 76 D C -1.668 174.628 176.300 -0.007 0.000 1.093 76 D CA -2.432 51.563 54.000 -0.010 0.000 0.850 76 D CB 1.688 42.492 40.800 0.007 0.000 1.046 76 D HN -0.196 nan 8.370 nan 0.000 0.507 77 P HA -0.128 nan 4.420 nan 0.000 0.219 77 P C 1.666 178.985 177.300 0.031 0.000 1.146 77 P CA 0.748 63.846 63.100 -0.004 0.000 0.808 77 P CB 0.524 32.226 31.700 0.004 0.000 0.779 78 L N -0.692 120.556 121.223 0.042 0.000 2.240 78 L HA -0.050 4.289 4.340 -0.001 0.000 0.211 78 L C 2.555 179.456 176.870 0.051 0.000 1.106 78 L CA 1.088 55.959 54.840 0.050 0.000 0.793 78 L CB -0.738 41.354 42.059 0.054 0.000 0.927 78 L HN -0.070 nan 8.230 nan 0.000 0.446 79 E N 0.499 120.729 120.200 0.050 0.000 2.158 79 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 79 E C 2.272 178.933 176.600 0.100 0.000 0.982 79 E CA 0.755 57.191 56.400 0.061 0.000 0.823 79 E CB 0.042 29.773 29.700 0.052 0.000 0.766 79 E HN 0.444 nan 8.360 nan 0.000 0.468 80 R N 0.282 120.852 120.500 0.116 0.000 2.092 80 R HA -0.078 4.261 4.340 -0.001 0.000 0.231 80 R C 2.404 178.828 176.300 0.207 0.000 1.119 80 R CA 0.681 56.922 56.100 0.235 0.000 0.970 80 R CB -0.344 30.022 30.300 0.110 0.000 0.864 80 R HN 0.062 nan 8.270 nan 0.000 0.440 81 L N 1.381 122.674 121.223 0.117 0.000 2.046 81 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 81 L C 2.427 179.338 176.870 0.068 0.000 1.077 81 L CA 1.715 56.607 54.840 0.087 0.000 0.747 81 L CB -0.446 41.645 42.059 0.054 0.000 0.896 81 L HN 0.013 nan 8.230 nan 0.000 0.432 82 R N -0.519 120.017 120.500 0.060 0.000 2.091 82 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 82 R C 2.125 178.448 176.300 0.038 0.000 1.136 82 R CA 1.546 57.672 56.100 0.043 0.000 0.959 82 R CB -0.422 29.902 30.300 0.040 0.000 0.856 82 R HN 0.517 nan 8.270 nan 0.000 0.437 83 A N 0.274 123.122 122.820 0.047 0.000 1.902 83 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 83 A C 2.293 179.864 177.584 -0.023 0.000 1.181 83 A CA 1.594 53.630 52.037 -0.001 0.000 0.623 83 A CB -0.592 18.393 19.000 -0.024 0.000 0.818 83 A HN 0.236 nan 8.150 nan 0.000 0.443 84 V N -0.277 119.644 119.914 0.011 0.000 2.287 84 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 84 V C 2.604 178.734 176.094 0.060 0.000 1.053 84 V CA 2.090 64.419 62.300 0.049 0.000 1.027 84 V CB -0.782 31.101 31.823 0.100 0.000 0.646 84 V HN 0.386 nan 8.190 nan 0.000 0.447 85 V N -0.404 119.532 119.914 0.036 0.000 2.287 85 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 85 V C 2.411 178.518 176.094 0.021 0.000 1.053 85 V CA 2.023 64.334 62.300 0.019 0.000 1.027 85 V CB -0.523 31.309 31.823 0.014 0.000 0.646 85 V HN 0.409 nan 8.190 nan 0.000 0.447 86 V N 0.976 120.904 119.914 0.023 0.000 2.343 86 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 86 V C 2.827 178.942 176.094 0.036 0.000 1.051 86 V CA 2.579 64.893 62.300 0.024 0.000 1.036 86 V CB -1.174 30.659 31.823 0.016 0.000 0.654 86 V HN 0.857 nan 8.190 nan 0.000 0.451 87 T N -1.693 112.891 114.554 0.049 0.000 2.867 87 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 87 T C 1.680 176.403 174.700 0.039 0.000 1.057 87 T CA 1.256 63.406 62.100 0.084 0.000 1.136 87 T CB -0.392 68.603 68.868 0.213 0.000 0.874 87 T HN 0.400 nan 8.240 nan 0.000 0.466 88 L N 0.459 121.670 121.223 -0.019 0.000 2.599 88 L HA 0.352 4.692 4.340 -0.001 0.000 0.230 88 L C 2.935 179.874 176.870 0.115 0.000 1.141 88 L CA 0.349 55.121 54.840 -0.112 0.000 0.877 88 L CB -0.426 41.492 42.059 -0.234 0.000 1.009 88 L HN 0.368 nan 8.230 nan 0.000 0.447 89 A N -0.468 122.404 122.820 0.086 0.000 2.066 89 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 89 A C 0.976 178.620 177.584 0.101 0.000 1.157 89 A CA 0.578 52.665 52.037 0.083 0.000 0.670 89 A CB -0.153 18.872 19.000 0.041 0.000 0.804 89 A HN 0.352 nan 8.150 nan 0.000 0.453 90 E N 0.851 121.128 120.200 0.129 0.000 2.301 90 E HA 0.093 4.442 4.350 -0.001 0.000 0.275 90 E C -0.371 176.308 176.600 0.132 0.000 1.030 90 E CA -0.642 55.821 56.400 0.104 0.000 0.852 90 E CB 0.622 30.374 29.700 0.087 0.000 1.060 90 E HN 0.474 nan 8.360 nan 0.000 0.401 91 N N 2.160 120.890 118.700 0.050 0.000 2.359 91 N HA -0.082 4.658 4.740 -0.001 0.000 0.261 91 N C -0.229 175.220 175.510 -0.102 0.000 1.267 91 N CA -0.163 52.881 53.050 -0.009 0.000 0.864 91 N CB 0.707 39.183 38.487 -0.018 0.000 1.063 91 N HN 0.164 nan 8.380 nan 0.000 0.474 92 V N 3.787 123.436 119.914 -0.441 0.000 2.788 92 V HA -0.034 4.085 4.120 -0.001 0.000 0.307 92 V C 0.635 176.609 176.094 -0.200 0.000 1.069 92 V CA -0.024 61.873 62.300 -0.672 0.000 1.173 92 V CB 0.764 31.674 31.823 -1.521 0.000 0.925 92 V HN 0.827 nan 8.190 nan 0.000 0.492 93 S N 6.337 121.956 115.700 -0.134 0.000 2.593 93 S HA 0.234 4.704 4.470 -0.001 0.000 0.269 93 S C 1.123 175.676 174.600 -0.078 0.000 1.334 93 S CA 0.311 58.485 58.200 -0.044 0.000 1.015 93 S CB 0.911 64.095 63.200 -0.027 0.000 0.912 93 S HN 0.898 nan 8.310 nan 0.000 0.541 94 R N 1.427 121.924 120.500 -0.004 0.000 2.073 94 R HA -0.029 4.310 4.340 -0.001 0.000 0.234 94 R C -0.957 175.274 176.300 -0.114 0.000 1.134 94 R CA 1.628 57.698 56.100 -0.050 0.000 0.952 94 R CB -1.587 28.723 30.300 0.016 0.000 0.850 94 R HN 0.570 nan 8.270 nan 0.000 0.433 95 P HA -0.128 nan 4.420 nan 0.000 0.217 95 P C 0.639 177.885 177.300 -0.089 0.000 1.150 95 P CA 1.250 64.303 63.100 -0.079 0.000 0.832 95 P CB -0.007 31.661 31.700 -0.053 0.000 0.787 96 E N -0.588 119.562 120.200 -0.082 0.000 2.077 96 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 96 E C 1.865 178.377 176.600 -0.147 0.000 0.989 96 E CA 0.738 57.102 56.400 -0.060 0.000 0.800 96 E CB -0.666 29.017 29.700 -0.028 0.000 0.746 96 E HN -0.031 nan 8.360 nan 0.000 0.452 97 L N 0.688 121.757 121.223 -0.258 0.000 2.046 97 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 97 L C 2.034 178.756 176.870 -0.246 0.000 1.077 97 L CA 1.578 56.211 54.840 -0.346 0.000 0.747 97 L CB -0.379 41.312 42.059 -0.614 0.000 0.896 97 L HN 0.257 nan 8.230 nan 0.000 0.432 98 L N -1.700 119.405 121.223 -0.195 0.000 2.093 98 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 98 L C 2.383 179.199 176.870 -0.089 0.000 1.085 98 L CA 0.429 55.190 54.840 -0.132 0.000 0.755 98 L CB -0.606 41.390 42.059 -0.106 0.000 0.904 98 L HN 0.286 nan 8.230 nan 0.000 0.435 99 L N -0.703 120.468 121.223 -0.086 0.000 2.056 99 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 99 L C 2.410 179.334 176.870 0.091 0.000 1.078 99 L CA 1.545 56.361 54.840 -0.039 0.000 0.749 99 L CB -0.992 40.996 42.059 -0.118 0.000 0.901 99 L HN 0.170 nan 8.230 nan 0.000 0.433 100 L N -0.550 120.633 121.223 -0.067 0.000 2.083 100 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 100 L C 2.472 179.272 176.870 -0.116 0.000 1.083 100 L CA 1.602 56.313 54.840 -0.215 0.000 0.752 100 L CB -0.840 41.007 42.059 -0.354 0.000 0.899 100 L HN 0.199 nan 8.230 nan 0.000 0.433 101 I N -0.852 119.663 120.570 -0.091 0.000 2.394 101 I HA -0.260 3.910 4.170 -0.001 0.000 0.251 101 I C 1.892 178.014 176.117 0.008 0.000 1.136 101 I CA 1.185 62.450 61.300 -0.057 0.000 1.425 101 I CB -0.177 37.777 38.000 -0.077 0.000 1.079 101 I HN 0.219 nan 8.210 nan 0.000 0.425 102 D N 0.566 120.993 120.400 0.046 0.000 2.289 102 D HA -0.008 4.632 4.640 -0.001 0.000 0.207 102 D C 2.196 178.611 176.300 0.193 0.000 0.966 102 D CA 0.858 54.923 54.000 0.107 0.000 0.868 102 D CB 0.197 41.045 40.800 0.080 0.000 0.943 102 D HN 0.245 nan 8.370 nan 0.000 0.514 103 A N 1.172 124.100 122.820 0.179 0.000 1.917 103 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 103 A C -0.301 177.420 177.584 0.229 0.000 1.182 103 A CA 1.186 53.319 52.037 0.160 0.000 0.633 103 A CB -1.587 17.445 19.000 0.053 0.000 0.819 103 A HN 0.247 nan 8.150 nan 0.000 0.448 104 P HA -0.087 nan 4.420 nan 0.000 0.231 104 P C 1.419 178.800 177.300 0.134 0.000 1.158 104 P CA 1.404 64.572 63.100 0.113 0.000 0.763 104 P CB -0.186 31.552 31.700 0.063 0.000 0.805 105 S N -2.771 113.059 115.700 0.217 0.000 2.481 105 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 105 S C 0.780 175.493 174.600 0.189 0.000 0.996 105 S CA 0.663 58.990 58.200 0.212 0.000 0.942 105 S CB -0.722 62.649 63.200 0.285 0.000 0.768 105 S HN 0.202 nan 8.310 nan 0.000 0.520 106 H N 0.490 119.580 119.070 0.034 0.000 3.029 106 H HA 0.286 4.841 4.556 -0.002 0.000 0.358 106 H C -2.703 172.528 175.328 -0.161 0.000 1.129 106 H CA -1.359 54.574 56.048 -0.192 0.000 1.230 106 H CB 2.293 31.671 29.762 -0.640 0.000 1.827 106 H HN -0.118 nan 8.280 nan 0.000 0.530 107 P HA -0.120 nan 4.420 nan 0.000 0.220 107 P C 0.971 178.351 177.300 0.133 0.000 1.148 107 P CA 0.969 64.087 63.100 0.030 0.000 0.803 107 P CB 0.629 32.298 31.700 -0.051 0.000 0.782 108 D N -0.877 119.690 120.400 0.278 0.000 2.144 108 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 108 D C 1.637 178.003 176.300 0.111 0.000 0.978 108 D CA 0.937 55.014 54.000 0.128 0.000 0.833 108 D CB -0.464 40.370 40.800 0.056 0.000 0.961 108 D HN -0.004 nan 8.370 nan 0.000 0.470 109 F N 0.045 120.035 119.950 0.066 0.000 2.163 109 F HA -0.031 4.497 4.527 0.002 0.000 0.297 109 F C 2.210 178.002 175.800 -0.013 0.000 1.094 109 F CA 0.207 58.109 58.000 -0.162 0.000 1.290 109 F CB -0.996 37.767 39.000 -0.394 0.000 1.017 109 F HN 0.017 nan 8.300 nan 0.000 0.483 110 L N 0.436 121.808 121.223 0.247 0.000 2.046 110 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 110 L C 2.163 179.177 176.870 0.240 0.000 1.077 110 L CA 1.579 56.564 54.840 0.241 0.000 0.747 110 L CB -1.800 40.352 42.059 0.155 0.000 0.896 110 L HN 0.178 nan 8.230 nan 0.000 0.432 111 N N -0.226 118.577 118.700 0.172 0.000 2.244 111 N HA -0.125 4.615 4.740 -0.001 0.000 0.183 111 N C 1.772 177.361 175.510 0.133 0.000 1.016 111 N CA 1.204 54.336 53.050 0.137 0.000 0.866 111 N CB 0.035 38.581 38.487 0.099 0.000 0.980 111 N HN 0.307 nan 8.380 nan 0.000 0.430 112 A N -0.875 122.017 122.820 0.120 0.000 1.972 112 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 112 A C 1.758 179.310 177.584 -0.054 0.000 1.169 112 A CA 1.136 53.178 52.037 0.010 0.000 0.635 112 A CB -1.010 17.967 19.000 -0.039 0.000 0.810 112 A HN 0.573 nan 8.150 nan 0.000 0.446 113 W N -1.082 120.304 121.300 0.144 0.000 2.863 113 W HA 0.150 4.809 4.660 -0.003 0.000 0.258 113 W C 2.313 178.946 176.519 0.191 0.000 1.298 113 W CA 0.268 57.723 57.345 0.183 0.000 1.451 113 W CB 0.155 29.715 29.460 0.168 0.000 1.107 113 W HN 0.160 nan 8.180 nan 0.000 0.641 114 R N 0.385 121.087 120.500 0.337 0.000 2.091 114 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 114 R C 1.564 178.014 176.300 0.250 0.000 1.136 114 R CA 2.011 58.268 56.100 0.262 0.000 0.959 114 R CB -0.890 29.509 30.300 0.165 0.000 0.856 114 R HN 0.084 nan 8.270 nan 0.000 0.437 115 T N 0.561 115.234 114.554 0.199 0.000 2.708 115 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 115 T C 1.812 176.652 174.700 0.235 0.000 1.037 115 T CA 1.428 63.644 62.100 0.192 0.000 1.146 115 T CB -0.405 68.539 68.868 0.128 0.000 0.865 115 T HN 0.108 nan 8.240 nan 0.000 0.435 116 V N 2.181 122.250 119.914 0.259 0.000 2.407 116 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 116 V C 2.234 178.517 176.094 0.315 0.000 1.055 116 V CA 1.706 64.182 62.300 0.293 0.000 1.049 116 V CB -0.558 31.430 31.823 0.274 0.000 0.662 116 V HN 0.483 nan 8.190 nan 0.000 0.455 117 N N -0.449 118.486 118.700 0.392 0.000 2.084 117 N HA -0.234 4.506 4.740 -0.001 0.000 0.190 117 N C 1.841 177.509 175.510 0.263 0.000 1.030 117 N CA 1.951 55.222 53.050 0.370 0.000 0.849 117 N CB -0.367 38.352 38.487 0.386 0.000 1.012 117 N HN 0.727 nan 8.380 nan 0.000 0.423 118 H N 1.214 120.374 119.070 0.150 0.000 2.421 118 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 118 H C 1.743 177.070 175.328 -0.001 0.000 1.087 118 H CA 1.526 57.620 56.048 0.077 0.000 1.330 118 H CB 0.173 29.972 29.762 0.062 0.000 1.388 118 H HN 0.141 nan 8.280 nan 0.000 0.526 119 Q N -1.535 118.198 119.800 -0.111 0.000 2.331 119 Q HA -0.056 4.283 4.340 -0.001 0.000 0.203 119 Q C 1.158 176.784 176.000 -0.623 0.000 0.944 119 Q CA 0.906 56.467 55.803 -0.403 0.000 0.892 119 Q CB 0.149 28.662 28.738 -0.375 0.000 0.983 119 Q HN 0.653 nan 8.270 nan 0.000 0.482 120 W N -0.654 120.546 121.300 -0.166 0.000 2.942 120 W HA 0.250 4.909 4.660 -0.002 0.000 0.260 120 W C 0.388 176.844 176.519 -0.104 0.000 1.101 120 W CA -0.496 56.736 57.345 -0.190 0.000 1.436 120 W CB 0.716 29.950 29.460 -0.378 0.000 0.883 120 W HN -0.182 nan 8.180 nan 0.000 0.646 121 I N 4.458 125.128 120.570 0.165 0.000 2.474 121 I HA 0.132 4.301 4.170 -0.001 0.000 0.287 121 I C -1.672 174.528 176.117 0.138 0.000 1.048 121 I CA -2.552 58.853 61.300 0.174 0.000 1.383 121 I CB -0.359 37.782 38.000 0.235 0.000 1.412 121 I HN -0.330 nan 8.210 nan 0.000 0.531 122 P HA 0.008 nan 4.420 nan 0.000 0.266 122 P C -0.468 176.946 177.300 0.190 0.000 1.195 122 P CA -0.107 63.087 63.100 0.157 0.000 0.768 122 P CB 0.587 32.398 31.700 0.185 0.000 0.838 123 D N 1.171 121.620 120.400 0.081 0.000 2.443 123 D HA 0.033 4.673 4.640 -0.001 0.000 0.239 123 D C 1.227 177.506 176.300 -0.036 0.000 1.136 123 D CA 0.300 54.322 54.000 0.038 0.000 0.879 123 D CB 0.587 41.395 40.800 0.014 0.000 1.195 123 D HN 0.347 nan 8.370 nan 0.000 0.443 124 T N -0.306 114.192 114.554 -0.094 0.000 3.040 124 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 124 T C 0.512 175.132 174.700 -0.134 0.000 1.058 124 T CA -0.447 61.511 62.100 -0.236 0.000 0.988 124 T CB -0.091 68.609 68.868 -0.280 0.000 0.993 124 T HN 0.367 nan 8.240 nan 0.000 0.519 125 D N 2.044 122.407 120.400 -0.061 0.000 2.458 125 D HA 0.142 4.781 4.640 -0.001 0.000 0.243 125 D C 0.476 176.755 176.300 -0.036 0.000 1.146 125 D CA 0.620 54.599 54.000 -0.036 0.000 0.877 125 D CB 0.110 40.906 40.800 -0.007 0.000 1.176 125 D HN 0.200 nan 8.370 nan 0.000 0.461 126 D N 1.786 122.166 120.400 -0.032 0.000 3.076 126 D HA -0.204 4.435 4.640 -0.001 0.000 0.218 126 D C 0.911 177.193 176.300 -0.030 0.000 1.156 126 D CA 0.385 54.371 54.000 -0.022 0.000 0.921 126 D CB -1.020 39.777 40.800 -0.006 0.000 1.113 126 D HN 0.340 nan 8.370 nan 0.000 0.418 127 L N 0.597 121.784 121.223 -0.061 0.000 2.079 127 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 127 L C 2.046 178.894 176.870 -0.036 0.000 1.081 127 L CA 2.262 57.059 54.840 -0.072 0.000 0.752 127 L CB -0.482 41.488 42.059 -0.149 0.000 0.896 127 L HN 0.185 nan 8.230 nan 0.000 0.433 128 E N -0.559 119.622 120.200 -0.032 0.000 2.209 128 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 128 E C 1.278 177.875 176.600 -0.004 0.000 0.993 128 E CA 1.351 57.742 56.400 -0.016 0.000 0.819 128 E CB -0.150 29.541 29.700 -0.014 0.000 0.745 128 E HN 0.541 nan 8.360 nan 0.000 0.477 129 N N -0.048 118.651 118.700 -0.002 0.000 2.171 129 N HA -0.003 4.737 4.740 -0.001 0.000 0.212 129 N C -0.576 174.943 175.510 0.015 0.000 1.184 129 N CA 0.099 53.152 53.050 0.006 0.000 0.888 129 N CB 0.946 39.435 38.487 0.005 0.000 1.038 129 N HN -0.005 nan 8.380 nan 0.000 0.517 130 D N 0.690 121.101 120.400 0.018 0.000 2.454 130 D HA 0.381 5.021 4.640 -0.001 0.000 0.247 130 D C 0.662 176.990 176.300 0.048 0.000 1.129 130 D CA -0.449 53.574 54.000 0.038 0.000 0.877 130 D CB 1.574 42.400 40.800 0.043 0.000 1.082 130 D HN 0.034 nan 8.370 nan 0.000 0.537 131 A N 3.400 126.254 122.820 0.057 0.000 2.019 131 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 131 A C 1.818 179.448 177.584 0.076 0.000 1.164 131 A CA 1.582 53.654 52.037 0.057 0.000 0.644 131 A CB -0.561 18.472 19.000 0.055 0.000 0.805 131 A HN 0.758 nan 8.150 nan 0.000 0.449 132 H N 0.041 119.125 119.070 0.022 0.000 2.357 132 H HA 0.004 4.559 4.556 -0.001 0.000 0.301 132 H C 1.884 177.236 175.328 0.038 0.000 1.082 132 H CA 2.086 58.150 56.048 0.027 0.000 1.342 132 H CB -0.078 29.695 29.762 0.019 0.000 1.389 132 H HN 0.425 nan 8.280 nan 0.000 0.511 133 K N 0.056 120.437 120.400 -0.032 0.000 2.148 133 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 133 K C 2.352 178.931 176.600 -0.035 0.000 1.050 133 K CA 1.120 57.368 56.287 -0.066 0.000 0.942 133 K CB 0.055 32.558 32.500 0.004 0.000 0.724 133 K HN 0.325 nan 8.250 nan 0.000 0.446 134 R N 0.350 120.846 120.500 -0.008 0.000 2.090 134 R HA -0.028 4.312 4.340 -0.001 0.000 0.228 134 R C 2.376 178.696 176.300 0.034 0.000 1.110 134 R CA 1.052 57.175 56.100 0.038 0.000 0.973 134 R CB -0.264 30.056 30.300 0.033 0.000 0.869 134 R HN 0.151 nan 8.270 nan 0.000 0.440 135 A N 0.737 123.540 122.820 -0.028 0.000 1.933 135 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 135 A C 2.316 179.865 177.584 -0.058 0.000 1.175 135 A CA 1.253 53.269 52.037 -0.036 0.000 0.628 135 A CB -0.402 18.573 19.000 -0.043 0.000 0.814 135 A HN 0.102 nan 8.150 nan 0.000 0.444 136 V N -1.906 117.930 119.914 -0.130 0.000 2.379 136 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 136 V C 2.310 178.412 176.094 0.013 0.000 1.044 136 V CA 1.831 64.078 62.300 -0.089 0.000 1.036 136 V CB -0.878 30.850 31.823 -0.159 0.000 0.664 136 V HN 0.673 nan 8.190 nan 0.000 0.453 137 Y N 0.051 120.314 120.300 -0.062 0.000 2.352 137 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 137 Y C 2.141 178.037 175.900 -0.007 0.000 1.136 137 Y CA 1.247 59.335 58.100 -0.020 0.000 1.227 137 Y CB -0.070 38.383 38.460 -0.013 0.000 0.991 137 Y HN 0.229 nan 8.280 nan 0.000 0.545 138 L N -0.906 120.345 121.223 0.046 0.000 2.046 138 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 138 L C 2.162 179.002 176.870 -0.051 0.000 1.077 138 L CA 1.552 56.395 54.840 0.004 0.000 0.747 138 L CB -0.924 41.149 42.059 0.024 0.000 0.896 138 L HN 0.053 nan 8.230 nan 0.000 0.432 139 V N -0.384 119.498 119.914 -0.053 0.000 2.343 139 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 139 V C 2.618 178.656 176.094 -0.094 0.000 1.051 139 V CA 1.893 64.161 62.300 -0.053 0.000 1.036 139 V CB -0.718 31.085 31.823 -0.033 0.000 0.654 139 V HN 0.603 nan 8.190 nan 0.000 0.451 140 Q N 0.198 119.892 119.800 -0.177 0.000 2.096 140 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 140 Q C 2.012 177.866 176.000 -0.244 0.000 0.982 140 Q CA 1.979 57.634 55.803 -0.248 0.000 0.850 140 Q CB -0.500 27.951 28.738 -0.478 0.000 0.901 140 Q HN 0.626 nan 8.270 nan 0.000 0.422 141 L N -0.302 120.753 121.223 -0.281 0.000 2.046 141 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 141 L C 2.438 179.274 176.870 -0.056 0.000 1.077 141 L CA 1.094 55.843 54.840 -0.153 0.000 0.747 141 L CB -0.792 41.214 42.059 -0.088 0.000 0.896 141 L HN 0.341 nan 8.230 nan 0.000 0.432 142 A N -0.007 122.787 122.820 -0.042 0.000 1.898 142 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 142 A C 2.539 180.128 177.584 0.008 0.000 1.181 142 A CA 1.614 53.649 52.037 -0.003 0.000 0.620 142 A CB -0.652 18.345 19.000 -0.005 0.000 0.819 142 A HN 0.395 nan 8.150 nan 0.000 0.442 143 A N 0.091 122.901 122.820 -0.016 0.000 1.902 143 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 143 A C 1.764 179.361 177.584 0.022 0.000 1.181 143 A CA 1.879 53.914 52.037 -0.003 0.000 0.623 143 A CB -0.565 18.417 19.000 -0.029 0.000 0.818 143 A HN 0.459 nan 8.150 nan 0.000 0.443 144 D N -0.296 120.102 120.400 -0.004 0.000 2.144 144 D HA -0.085 4.554 4.640 -0.001 0.000 0.199 144 D C 2.077 178.461 176.300 0.141 0.000 0.984 144 D CA 1.455 55.484 54.000 0.049 0.000 0.834 144 D CB -0.699 40.100 40.800 -0.001 0.000 0.955 144 D HN 0.442 nan 8.370 nan 0.000 0.465 145 G N 0.831 109.693 108.800 0.102 0.000 2.422 145 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 145 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 145 G C 1.589 176.602 174.900 0.188 0.000 1.146 145 G CA 0.377 45.561 45.100 0.140 0.000 0.769 145 G HN 0.220 nan 8.290 nan 0.000 0.547 146 L N -0.312 121.001 121.223 0.150 0.000 2.093 146 L HA 0.149 4.488 4.340 -0.001 0.000 0.208 146 L C 2.386 179.385 176.870 0.214 0.000 1.085 146 L CA 1.312 56.237 54.840 0.141 0.000 0.755 146 L CB -0.733 41.370 42.059 0.073 0.000 0.904 146 L HN 0.207 nan 8.230 nan 0.000 0.435 147 F N -0.017 119.954 119.950 0.036 0.000 2.126 147 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 147 F C 2.134 177.979 175.800 0.075 0.000 1.096 147 F CA 2.024 60.034 58.000 0.018 0.000 1.255 147 F CB -0.367 38.604 39.000 -0.048 0.000 0.997 147 F HN 0.053 nan 8.300 nan 0.000 0.479 148 V N -2.479 117.516 119.914 0.134 0.000 3.621 148 V HA 0.029 4.149 4.120 -0.001 0.000 0.285 148 V C 2.386 178.597 176.094 0.195 0.000 1.346 148 V CA 0.873 63.213 62.300 0.068 0.000 1.104 148 V CB -0.953 30.885 31.823 0.025 0.000 0.913 148 V HN 0.481 nan 8.190 nan 0.000 0.432 149 H N 2.403 121.548 119.070 0.125 0.000 2.297 149 H HA -0.269 4.286 4.556 -0.001 0.000 0.289 149 H C 1.648 177.052 175.328 0.127 0.000 1.105 149 H CA 2.852 58.996 56.048 0.159 0.000 1.219 149 H CB -0.324 29.481 29.762 0.071 0.000 1.351 149 H HN 0.469 nan 8.280 nan 0.000 0.481 150 D N -0.499 119.978 120.400 0.128 0.000 2.309 150 D HA -0.108 4.532 4.640 -0.001 0.000 0.212 150 D C 1.760 177.888 176.300 -0.287 0.000 0.968 150 D CA 0.759 54.709 54.000 -0.082 0.000 0.882 150 D CB -0.402 40.293 40.800 -0.175 0.000 0.918 150 D HN 0.542 nan 8.370 nan 0.000 0.503 151 Y N -0.013 120.231 120.300 -0.093 0.000 2.476 151 Y HA 0.152 4.702 4.550 -0.000 0.000 0.283 151 Y C 2.139 177.955 175.900 -0.140 0.000 1.109 151 Y CA 0.252 58.284 58.100 -0.113 0.000 1.246 151 Y CB 0.001 38.385 38.460 -0.126 0.000 1.068 151 Y HN 0.007 nan 8.280 nan 0.000 0.552 152 I N -3.545 117.000 120.570 -0.042 0.000 4.018 152 I HA 0.246 4.416 4.170 -0.001 0.000 0.337 152 I C 0.071 175.938 176.117 -0.417 0.000 1.327 152 I CA 0.149 61.334 61.300 -0.191 0.000 1.100 152 I CB 0.134 38.014 38.000 -0.200 0.000 1.025 152 I HN -0.022 nan 8.210 nan 0.000 0.396 153 H N 2.390 121.297 119.070 -0.271 0.000 2.621 153 H HA 0.263 4.818 4.556 -0.001 0.000 0.360 153 H C -0.532 174.680 175.328 -0.194 0.000 1.163 153 H CA -0.401 55.474 56.048 -0.287 0.000 1.194 153 H CB 2.155 31.574 29.762 -0.571 0.000 1.649 153 H HN 0.227 nan 8.280 nan 0.000 0.532 154 D N 0.024 120.425 120.400 0.002 0.000 2.538 154 D HA 0.072 4.712 4.640 -0.001 0.000 0.234 154 D C -0.661 175.643 176.300 0.008 0.000 1.191 154 D CA -0.171 53.820 54.000 -0.014 0.000 0.828 154 D CB 0.128 40.918 40.800 -0.017 0.000 0.981 154 D HN 0.219 nan 8.370 nan 0.000 0.490 155 D N 1.049 121.471 120.400 0.037 0.000 2.337 155 D HA 0.074 4.714 4.640 -0.001 0.000 0.238 155 D C 0.182 176.549 176.300 0.112 0.000 1.331 155 D CA -0.548 53.484 54.000 0.053 0.000 0.967 155 D CB 2.004 42.838 40.800 0.056 0.000 1.382 155 D HN 0.120 nan 8.370 nan 0.000 0.549 156 V N -0.034 119.911 119.914 0.053 0.000 2.814 156 V HA 0.078 4.197 4.120 -0.001 0.000 0.307 156 V C 0.501 176.618 176.094 0.038 0.000 1.089 156 V CA -0.106 62.228 62.300 0.056 0.000 1.212 156 V CB 0.296 32.105 31.823 -0.023 0.000 0.912 156 V HN 0.346 nan 8.190 nan 0.000 0.497 157 L N 5.514 126.734 121.223 -0.005 0.000 2.367 157 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 157 L C 1.106 177.932 176.870 -0.074 0.000 1.129 157 L CA 0.081 54.854 54.840 -0.111 0.000 0.839 157 L CB 1.345 43.244 42.059 -0.267 0.000 1.133 157 L HN 1.107 nan 8.230 nan 0.000 0.453 158 S N 2.035 117.696 115.700 -0.065 0.000 2.589 158 S HA 0.062 4.531 4.470 -0.001 0.000 0.265 158 S C 0.911 175.479 174.600 -0.053 0.000 1.342 158 S CA -0.626 57.544 58.200 -0.049 0.000 1.005 158 S CB 1.276 64.451 63.200 -0.041 0.000 0.909 158 S HN 0.619 nan 8.310 nan 0.000 0.555 159 K N 1.190 121.566 120.400 -0.040 0.000 2.063 159 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 159 K C 2.407 178.985 176.600 -0.037 0.000 1.048 159 K CA 1.890 58.155 56.287 -0.035 0.000 0.928 159 K CB -0.661 31.824 32.500 -0.026 0.000 0.713 159 K HN 0.798 nan 8.250 nan 0.000 0.442 160 S N 0.119 115.798 115.700 -0.035 0.000 2.383 160 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 160 S C 1.770 176.344 174.600 -0.044 0.000 1.026 160 S CA 0.994 59.174 58.200 -0.034 0.000 0.981 160 S CB -0.212 62.971 63.200 -0.028 0.000 0.818 160 S HN 0.260 nan 8.310 nan 0.000 0.472 161 K N 1.018 121.384 120.400 -0.058 0.000 2.103 161 K HA 0.053 4.372 4.320 -0.001 0.000 0.204 161 K C 2.521 179.065 176.600 -0.093 0.000 1.052 161 K CA 0.950 57.191 56.287 -0.076 0.000 0.945 161 K CB -0.166 32.278 32.500 -0.093 0.000 0.722 161 K HN 0.358 nan 8.250 nan 0.000 0.443 162 R N 1.228 121.672 120.500 -0.094 0.000 2.081 162 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 162 R C 2.377 178.644 176.300 -0.055 0.000 1.131 162 R CA 1.649 57.694 56.100 -0.091 0.000 0.960 162 R CB -0.030 30.225 30.300 -0.074 0.000 0.856 162 R HN 0.027 nan 8.270 nan 0.000 0.436 163 Q N 0.358 120.134 119.800 -0.041 0.000 2.084 163 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 163 Q C 1.809 177.792 176.000 -0.027 0.000 0.978 163 Q CA 2.129 57.917 55.803 -0.026 0.000 0.844 163 Q CB -0.314 28.411 28.738 -0.021 0.000 0.898 163 Q HN 0.436 nan 8.270 nan 0.000 0.426 164 A N -0.030 122.769 122.820 -0.035 0.000 1.902 164 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 164 A C 1.952 179.516 177.584 -0.034 0.000 1.181 164 A CA 1.846 53.864 52.037 -0.032 0.000 0.623 164 A CB -0.500 18.478 19.000 -0.036 0.000 0.818 164 A HN 0.426 nan 8.150 nan 0.000 0.443 165 M N -1.045 118.527 119.600 -0.047 0.000 2.200 165 M HA -0.023 4.457 4.480 -0.001 0.000 0.265 165 M C 2.106 178.390 176.300 -0.027 0.000 1.066 165 M CA 0.971 56.245 55.300 -0.045 0.000 1.127 165 M CB -1.418 31.139 32.600 -0.072 0.000 1.379 165 M HN 0.471 nan 8.290 nan 0.000 0.420 166 L N 1.017 122.226 121.223 -0.023 0.000 2.012 166 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 166 L C 2.032 178.899 176.870 -0.006 0.000 1.073 166 L CA 2.007 56.842 54.840 -0.009 0.000 0.748 166 L CB -0.805 41.251 42.059 -0.004 0.000 0.891 166 L HN 0.325 nan 8.230 nan 0.000 0.431 167 E N -1.103 119.092 120.200 -0.009 0.000 2.110 167 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 167 E C 1.934 178.531 176.600 -0.005 0.000 0.988 167 E CA 1.725 58.122 56.400 -0.005 0.000 0.804 167 E CB -0.225 29.470 29.700 -0.007 0.000 0.745 167 E HN 0.561 nan 8.360 nan 0.000 0.458 168 T N 1.108 115.656 114.554 -0.009 0.000 2.788 168 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 168 T C 1.926 176.624 174.700 -0.004 0.000 1.044 168 T CA 0.887 62.982 62.100 -0.007 0.000 1.139 168 T CB -0.124 68.737 68.868 -0.012 0.000 0.867 168 T HN 0.120 nan 8.240 nan 0.000 0.454 169 I N 0.558 121.125 120.570 -0.004 0.000 2.286 169 I HA -0.070 4.099 4.170 -0.001 0.000 0.245 169 I C 2.174 178.292 176.117 0.001 0.000 1.104 169 I CA 1.020 62.319 61.300 -0.002 0.000 1.397 169 I CB -0.363 37.635 38.000 -0.003 0.000 1.072 169 I HN 0.179 nan 8.210 nan 0.000 0.417 170 L N 0.465 121.690 121.223 0.003 0.000 2.131 170 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 170 L C 2.492 179.367 176.870 0.009 0.000 1.092 170 L CA 1.086 55.931 54.840 0.008 0.000 0.759 170 L CB -0.472 41.592 42.059 0.008 0.000 0.903 170 L HN 0.230 nan 8.230 nan 0.000 0.435 171 E N 0.486 120.690 120.200 0.007 0.000 2.347 171 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 171 E C 1.850 178.457 176.600 0.010 0.000 1.008 171 E CA 0.708 57.113 56.400 0.008 0.000 0.852 171 E CB -0.084 29.619 29.700 0.006 0.000 0.783 171 E HN 0.266 nan 8.360 nan 0.000 0.505 172 L N 0.315 121.543 121.223 0.008 0.000 2.395 172 L HA 0.240 4.580 4.340 -0.001 0.000 0.218 172 L C 0.380 177.256 176.870 0.011 0.000 1.130 172 L CA 0.486 55.331 54.840 0.008 0.000 0.826 172 L CB -0.111 41.950 42.059 0.004 0.000 0.941 172 L HN 0.079 nan 8.230 nan 0.000 0.451 173 I N 1.396 121.974 120.570 0.013 0.000 2.710 173 I HA 0.027 4.196 4.170 -0.001 0.000 0.286 173 I C -1.437 174.698 176.117 0.030 0.000 1.181 173 I CA -1.287 60.024 61.300 0.018 0.000 1.430 173 I CB 0.014 38.028 38.000 0.022 0.000 1.367 173 I HN 0.133 nan 8.210 nan 0.000 0.577 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.144 63.100 0.073 0.000 0.800 174 P CB 0.000 31.775 31.700 0.126 0.000 0.726