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 1uay_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERSALVTGGA SGLGRAAALA LKARGYRVVV LDLRREGEDL IYVEGDVTRE DATA SEQUENCE EDVRRAVARA QEEAPLFAVV SAAGVGLAEK ILGKEGPHGL ESFRRVLEVN DATA SEQUENCE LLGTFNVLRL AAWAMRENPP DAEGQRGVIV NTASVAAFEG QIGQAAYAAS DATA SEQUENCE KGGVVALTLP AARELAGWGI RVVTVAPGLF DTPLLQGLPE KAKASLAAQV DATA SEQUENCE PFPPRLGRPE EYAALVLHIL ENPMLNGEVV RLDGALRMAP R 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.526 176.600 -0.124 0.000 1.382 2 E CA 0.000 56.318 56.400 -0.136 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.184 0.000 0.812 3 R N 0.953 121.352 120.500 -0.168 0.000 2.837 3 R HA 0.506 4.852 4.340 0.009 0.000 0.271 3 R C -0.275 176.075 176.300 0.084 0.000 0.993 3 R CA -0.364 55.705 56.100 -0.052 0.000 0.931 3 R CB 1.636 31.875 30.300 -0.103 0.000 1.206 3 R HN 0.172 nan 8.270 nan 0.000 0.474 4 S N -0.363 115.446 115.700 0.183 0.000 2.681 4 S HA 0.915 5.391 4.470 0.009 0.000 0.299 4 S C -0.513 174.249 174.600 0.269 0.000 1.113 4 S CA -0.702 57.615 58.200 0.195 0.000 1.013 4 S CB 2.187 65.445 63.200 0.097 0.000 1.076 4 S HN 0.718 nan 8.310 nan 0.000 0.534 5 A N 0.476 123.388 122.820 0.154 0.000 2.475 5 A HA 0.767 5.093 4.320 0.009 0.000 0.301 5 A C -1.520 176.058 177.584 -0.009 0.000 1.059 5 A CA -0.732 51.324 52.037 0.031 0.000 0.710 5 A CB 1.514 20.431 19.000 -0.138 0.000 1.288 5 A HN 1.111 nan 8.150 nan 0.000 0.408 6 L N 2.127 123.329 121.223 -0.034 0.000 2.349 6 L HA 0.751 5.096 4.340 0.009 0.000 0.278 6 L C -1.414 175.430 176.870 -0.044 0.000 0.996 6 L CA -0.340 54.479 54.840 -0.034 0.000 0.825 6 L CB 1.815 43.858 42.059 -0.027 0.000 1.243 6 L HN 0.421 nan 8.230 nan 0.000 0.412 7 V N 3.730 123.622 119.914 -0.038 0.000 2.407 7 V HA 0.494 4.620 4.120 0.009 0.000 0.291 7 V C 0.223 176.312 176.094 -0.007 0.000 1.018 7 V CA -0.343 61.943 62.300 -0.024 0.000 0.842 7 V CB 1.724 33.534 31.823 -0.022 0.000 0.996 7 V HN 0.872 nan 8.190 nan 0.000 0.426 8 T N 0.906 115.459 114.554 -0.002 0.000 2.909 8 T HA 0.575 4.930 4.350 0.009 0.000 0.289 8 T C 1.087 175.794 174.700 0.011 0.000 1.005 8 T CA 0.438 62.541 62.100 0.005 0.000 1.084 8 T CB 1.421 70.288 68.868 -0.002 0.000 0.975 8 T HN 1.894 nan 8.240 nan 0.000 0.509 9 G N 1.453 110.264 108.800 0.018 0.000 2.143 9 G HA2 -0.182 3.783 3.960 0.009 0.000 0.248 9 G HA3 -0.182 3.783 3.960 0.009 0.000 0.248 9 G C 0.942 175.859 174.900 0.028 0.000 0.991 9 G CA 0.146 45.254 45.100 0.015 0.000 0.689 9 G HN 1.465 nan 8.290 nan 0.000 0.522 10 G N -0.138 108.692 108.800 0.049 0.000 2.776 10 G HA2 0.361 4.327 3.960 0.009 0.000 0.209 10 G HA3 0.361 4.327 3.960 0.009 0.000 0.209 10 G C 1.602 176.582 174.900 0.133 0.000 1.145 10 G CA 1.709 46.850 45.100 0.068 0.000 0.791 10 G HN 1.483 nan 8.290 nan 0.000 0.530 11 A N -0.073 122.827 122.820 0.133 0.000 2.067 11 A HA 0.440 4.766 4.320 0.009 0.000 0.217 11 A C 1.535 179.165 177.584 0.076 0.000 1.156 11 A CA 1.369 53.487 52.037 0.135 0.000 0.683 11 A CB -0.053 18.986 19.000 0.065 0.000 0.808 11 A HN 0.897 nan 8.150 nan 0.000 0.455 12 S N -4.717 111.012 115.700 0.048 0.000 2.672 12 S HA 0.595 5.070 4.470 0.009 0.000 0.271 12 S C 0.705 175.308 174.600 0.006 0.000 1.171 12 S CA 0.242 58.459 58.200 0.027 0.000 0.817 12 S CB 0.525 63.732 63.200 0.012 0.000 1.150 12 S HN 1.986 nan 8.310 nan 0.000 0.478 13 G N 1.022 109.823 108.800 0.002 0.000 2.672 13 G HA2 -0.306 3.659 3.960 0.009 0.000 0.324 13 G HA3 -0.306 3.659 3.960 0.009 0.000 0.324 13 G C 0.822 175.690 174.900 -0.053 0.000 1.286 13 G CA 0.685 45.772 45.100 -0.021 0.000 1.004 13 G HN 1.279 nan 8.290 nan 0.000 0.548 14 L N 1.120 122.234 121.223 -0.183 0.000 2.017 14 L HA 0.021 4.366 4.340 0.009 0.000 0.208 14 L C 3.367 180.161 176.870 -0.127 0.000 1.073 14 L CA 1.983 56.602 54.840 -0.369 0.000 0.745 14 L CB -1.212 40.236 42.059 -1.017 0.000 0.894 14 L HN 0.723 nan 8.230 nan 0.000 0.432 15 G N -0.061 108.684 108.800 -0.092 0.000 2.418 15 G HA2 -0.297 3.668 3.960 0.009 0.000 0.217 15 G HA3 -0.297 3.668 3.960 0.009 0.000 0.217 15 G C 1.752 176.682 174.900 0.051 0.000 1.158 15 G CA 0.846 45.959 45.100 0.020 0.000 0.771 15 G HN 0.286 nan 8.290 nan 0.000 0.545 16 R N 0.607 121.132 120.500 0.041 0.000 2.083 16 R HA -0.001 4.345 4.340 0.009 0.000 0.237 16 R C 2.828 179.168 176.300 0.066 0.000 1.137 16 R CA 1.662 57.799 56.100 0.061 0.000 0.951 16 R CB -0.468 29.870 30.300 0.063 0.000 0.851 16 R HN 0.268 nan 8.270 nan 0.000 0.434 17 A N 0.735 123.603 122.820 0.080 0.000 1.902 17 A HA -0.104 4.221 4.320 0.009 0.000 0.217 17 A C 2.393 180.038 177.584 0.102 0.000 1.181 17 A CA 1.735 53.832 52.037 0.100 0.000 0.623 17 A CB -0.845 18.237 19.000 0.136 0.000 0.818 17 A HN 0.577 nan 8.150 nan 0.000 0.443 18 A N -0.152 122.750 122.820 0.138 0.000 1.902 18 A HA 0.155 4.481 4.320 0.009 0.000 0.217 18 A C 2.521 180.117 177.584 0.021 0.000 1.181 18 A CA 2.148 54.235 52.037 0.083 0.000 0.623 18 A CB -1.056 18.025 19.000 0.135 0.000 0.818 18 A HN 1.071 nan 8.150 nan 0.000 0.443 19 A N -0.224 122.609 122.820 0.023 0.000 1.877 19 A HA -0.070 4.256 4.320 0.009 0.000 0.216 19 A C 2.183 179.766 177.584 -0.001 0.000 1.186 19 A CA 1.570 53.600 52.037 -0.011 0.000 0.620 19 A CB -0.640 18.346 19.000 -0.022 0.000 0.822 19 A HN 0.476 nan 8.150 nan 0.000 0.443 20 L N -0.924 120.312 121.223 0.022 0.000 2.093 20 L HA -0.175 4.170 4.340 0.009 0.000 0.208 20 L C 3.085 179.976 176.870 0.035 0.000 1.085 20 L CA 1.001 55.860 54.840 0.030 0.000 0.755 20 L CB -0.531 41.554 42.059 0.044 0.000 0.904 20 L HN 0.448 nan 8.230 nan 0.000 0.435 21 A N 0.067 122.909 122.820 0.036 0.000 1.898 21 A HA -0.135 4.191 4.320 0.009 0.000 0.216 21 A C 2.242 179.853 177.584 0.046 0.000 1.181 21 A CA 1.272 53.332 52.037 0.039 0.000 0.620 21 A CB -0.600 18.419 19.000 0.032 0.000 0.819 21 A HN 0.345 nan 8.150 nan 0.000 0.442 22 L N -0.922 120.311 121.223 0.017 0.000 2.093 22 L HA -0.167 4.179 4.340 0.009 0.000 0.208 22 L C 2.575 179.534 176.870 0.148 0.000 1.085 22 L CA 1.698 56.555 54.840 0.030 0.000 0.755 22 L CB -0.325 41.644 42.059 -0.150 0.000 0.904 22 L HN 0.331 nan 8.230 nan 0.000 0.435 23 K N 0.793 121.241 120.400 0.080 0.000 2.057 23 K HA -0.123 4.203 4.320 0.009 0.000 0.207 23 K C 2.019 178.663 176.600 0.073 0.000 1.049 23 K CA 1.624 57.957 56.287 0.076 0.000 0.931 23 K CB -0.372 32.148 32.500 0.033 0.000 0.714 23 K HN 0.202 nan 8.250 nan 0.000 0.440 24 A N 0.357 123.214 122.820 0.063 0.000 2.019 24 A HA -0.116 4.209 4.320 0.009 0.000 0.219 24 A C 2.091 179.711 177.584 0.059 0.000 1.164 24 A CA 1.723 53.791 52.037 0.051 0.000 0.644 24 A CB -0.490 18.537 19.000 0.046 0.000 0.805 24 A HN 0.312 nan 8.150 nan 0.000 0.449 25 R N -0.997 119.563 120.500 0.100 0.000 2.276 25 R HA 0.132 4.478 4.340 0.009 0.000 0.203 25 R C 1.216 177.546 176.300 0.050 0.000 1.017 25 R CA 1.253 57.418 56.100 0.109 0.000 1.010 25 R CB -0.317 30.113 30.300 0.216 0.000 0.900 25 R HN 0.799 nan 8.270 nan 0.000 0.469 26 G N -2.476 106.356 108.800 0.052 0.000 2.192 26 G HA2 -0.238 3.727 3.960 0.009 0.000 0.193 26 G HA3 -0.238 3.727 3.960 0.009 0.000 0.193 26 G C -0.430 174.425 174.900 -0.075 0.000 0.999 26 G CA -0.131 44.944 45.100 -0.043 0.000 0.659 26 G HN 0.229 nan 8.290 nan 0.000 0.503 27 Y N 1.327 121.615 120.300 -0.021 0.000 2.336 27 Y HA 0.578 5.133 4.550 0.007 0.000 0.331 27 Y C 1.242 177.132 175.900 -0.017 0.000 1.211 27 Y CA -0.309 57.782 58.100 -0.015 0.000 1.346 27 Y CB 0.584 39.044 38.460 0.001 0.000 1.271 27 Y HN -0.075 nan 8.280 nan 0.000 0.538 28 R N 2.471 123.057 120.500 0.143 0.000 2.235 28 R HA 0.264 4.609 4.340 0.009 0.000 0.338 28 R C -1.259 175.088 176.300 0.079 0.000 1.087 28 R CA -0.419 55.724 56.100 0.071 0.000 0.948 28 R CB 0.029 30.354 30.300 0.041 0.000 1.099 28 R HN 0.365 nan 8.270 nan 0.000 0.483 29 V N 4.038 123.976 119.914 0.040 0.000 2.432 29 V HA 0.265 4.390 4.120 0.009 0.000 0.275 29 V C 0.446 176.502 176.094 -0.063 0.000 1.043 29 V CA -0.664 61.632 62.300 -0.007 0.000 0.925 29 V CB 1.818 33.624 31.823 -0.029 0.000 0.985 29 V HN 0.300 nan 8.190 nan 0.000 0.466 30 V N 5.688 125.567 119.914 -0.058 0.000 2.495 30 V HA 0.455 4.580 4.120 0.009 0.000 0.298 30 V C -0.136 175.905 176.094 -0.089 0.000 1.031 30 V CA -0.565 61.688 62.300 -0.078 0.000 0.871 30 V CB 2.047 33.850 31.823 -0.034 0.000 0.988 30 V HN 0.610 nan 8.190 nan 0.000 0.432 31 V N 5.905 125.740 119.914 -0.133 0.000 2.435 31 V HA 0.481 4.607 4.120 0.009 0.000 0.290 31 V C -0.431 175.670 176.094 0.012 0.000 1.030 31 V CA -0.594 61.660 62.300 -0.076 0.000 0.881 31 V CB 1.704 33.445 31.823 -0.135 0.000 0.983 31 V HN 0.647 nan 8.190 nan 0.000 0.445 32 L N 5.351 126.590 121.223 0.026 0.000 2.319 32 L HA 0.779 5.124 4.340 0.009 0.000 0.281 32 L C -0.790 176.111 176.870 0.051 0.000 1.005 32 L CA 0.571 55.434 54.840 0.039 0.000 0.828 32 L CB 1.160 43.228 42.059 0.015 0.000 1.227 32 L HN 0.775 nan 8.230 nan 0.000 0.415 33 D N 3.005 123.446 120.400 0.069 0.000 2.648 33 D HA 0.197 4.843 4.640 0.009 0.000 0.244 33 D C 0.526 176.851 176.300 0.043 0.000 1.244 33 D CA -0.462 53.573 54.000 0.058 0.000 0.772 33 D CB 1.663 42.516 40.800 0.088 0.000 1.379 33 D HN 0.551 nan 8.370 nan 0.000 0.428 34 L N 0.768 122.005 121.223 0.024 0.000 2.275 34 L HA 0.026 4.371 4.340 0.009 0.000 0.215 34 L C 1.080 177.951 176.870 0.002 0.000 1.119 34 L CA 1.037 55.884 54.840 0.011 0.000 0.790 34 L CB -0.048 42.014 42.059 0.004 0.000 0.919 34 L HN 0.038 nan 8.230 nan 0.000 0.443 35 R N -0.362 120.137 120.500 -0.001 0.000 2.854 35 R HA 0.546 4.892 4.340 0.009 0.000 0.271 35 R C -0.530 175.728 176.300 -0.071 0.000 0.996 35 R CA -0.821 55.257 56.100 -0.036 0.000 0.961 35 R CB 1.651 31.924 30.300 -0.043 0.000 1.182 35 R HN 0.030 nan 8.270 nan 0.000 0.479 36 R N 0.187 120.578 120.500 -0.182 0.000 2.787 36 R HA 0.519 4.865 4.340 0.009 0.000 0.271 36 R C -0.606 175.328 176.300 -0.611 0.000 0.993 36 R CA -0.882 54.933 56.100 -0.474 0.000 0.993 36 R CB 1.476 31.561 30.300 -0.358 0.000 1.155 36 R HN 0.398 nan 8.270 nan 0.000 0.486 37 E N 0.469 119.961 120.200 -1.179 0.000 2.469 37 E HA 0.319 4.675 4.350 0.009 0.000 0.237 37 E C 0.012 176.354 176.600 -0.430 0.000 0.840 37 E CA -0.845 55.212 56.400 -0.571 0.000 0.894 37 E CB 1.258 30.813 29.700 -0.241 0.000 1.681 37 E HN 0.842 nan 8.360 nan 0.000 0.401 38 G N 0.535 109.277 108.800 -0.097 0.000 3.575 38 G HA2 0.091 4.057 3.960 0.009 0.000 0.273 38 G HA3 0.091 4.057 3.960 0.009 0.000 0.273 38 G C 0.202 175.184 174.900 0.137 0.000 1.053 38 G CA -0.171 44.945 45.100 0.026 0.000 0.803 38 G HN -0.036 nan 8.290 nan 0.000 0.528 39 E N 0.487 120.841 120.200 0.257 0.000 2.376 39 E HA 0.089 4.445 4.350 0.009 0.000 0.254 39 E C -0.634 176.071 176.600 0.175 0.000 1.213 39 E CA -0.413 56.105 56.400 0.195 0.000 0.945 39 E CB 0.991 30.802 29.700 0.185 0.000 1.057 39 E HN 0.050 nan 8.360 nan 0.000 0.479 40 D N 1.139 121.589 120.400 0.083 0.000 2.688 40 D HA 0.204 4.850 4.640 0.009 0.000 0.228 40 D C -0.867 175.424 176.300 -0.015 0.000 1.116 40 D CA 0.111 54.139 54.000 0.046 0.000 1.023 40 D CB -0.850 39.970 40.800 0.033 0.000 1.100 40 D HN 0.167 nan 8.370 nan 0.000 0.487 41 L N 1.025 122.198 121.223 -0.084 0.000 2.359 41 L HA 0.517 4.862 4.340 0.009 0.000 0.256 41 L C -0.090 176.574 176.870 -0.342 0.000 1.026 41 L CA -1.279 53.397 54.840 -0.273 0.000 0.828 41 L CB 2.069 43.826 42.059 -0.503 0.000 1.406 41 L HN -0.061 nan 8.230 nan 0.000 0.413 42 I N 1.205 121.596 120.570 -0.298 0.000 2.312 42 I HA 0.219 4.395 4.170 0.009 0.000 0.291 42 I C -1.133 174.827 176.117 -0.262 0.000 1.031 42 I CA -0.198 60.998 61.300 -0.173 0.000 1.293 42 I CB 0.441 38.394 38.000 -0.078 0.000 1.403 42 I HN 0.322 nan 8.210 nan 0.000 0.484 43 Y N 5.569 125.875 120.300 0.011 0.000 2.335 43 Y HA 0.428 4.981 4.550 0.005 0.000 0.339 43 Y C 0.024 175.928 175.900 0.007 0.000 0.987 43 Y CA -0.702 57.403 58.100 0.008 0.000 1.140 43 Y CB 1.458 39.922 38.460 0.007 0.000 1.173 43 Y HN 0.183 nan 8.280 nan 0.000 0.486 44 V N 4.344 124.343 119.914 0.142 0.000 2.357 44 V HA 0.246 4.371 4.120 0.009 0.000 0.284 44 V C -0.319 175.828 176.094 0.089 0.000 1.018 44 V CA -1.120 61.232 62.300 0.087 0.000 0.841 44 V CB 1.190 33.040 31.823 0.045 0.000 0.991 44 V HN 0.711 nan 8.190 nan 0.000 0.437 45 E N 3.467 123.709 120.200 0.070 0.000 2.194 45 E HA 0.626 4.982 4.350 0.009 0.000 0.284 45 E C 0.386 177.005 176.600 0.032 0.000 1.035 45 E CA -0.013 56.416 56.400 0.049 0.000 0.836 45 E CB 1.656 31.374 29.700 0.030 0.000 1.070 45 E HN 0.897 nan 8.360 nan 0.000 0.401 46 G N 2.342 111.158 108.800 0.028 0.000 2.441 46 G HA2 0.104 4.070 3.960 0.009 0.000 0.294 46 G HA3 0.104 4.070 3.960 0.009 0.000 0.294 46 G C -1.774 173.134 174.900 0.014 0.000 1.393 46 G CA -0.690 44.420 45.100 0.018 0.000 0.796 46 G HN 0.415 nan 8.290 nan 0.000 0.494 47 D N 0.214 120.619 120.400 0.008 0.000 2.308 47 D HA 0.344 4.990 4.640 0.009 0.000 0.242 47 D C 1.843 178.145 176.300 0.003 0.000 1.059 47 D CA -0.233 53.770 54.000 0.006 0.000 0.830 47 D CB 2.028 42.830 40.800 0.004 0.000 1.161 47 D HN 0.500 nan 8.370 nan 0.000 0.494 48 V N 2.000 121.915 119.914 0.002 0.000 2.867 48 V HA -0.155 3.971 4.120 0.009 0.000 0.260 48 V C 1.827 177.921 176.094 -0.001 0.000 1.099 48 V CA 2.104 64.403 62.300 -0.002 0.000 1.122 48 V CB -1.509 30.312 31.823 -0.004 0.000 0.708 48 V HN 0.685 nan 8.190 nan 0.000 0.490 49 T N -1.923 112.632 114.554 0.001 0.000 3.113 49 T HA 0.128 4.484 4.350 0.009 0.000 0.256 49 T C 0.917 175.619 174.700 0.004 0.000 1.131 49 T CA -0.007 62.096 62.100 0.005 0.000 1.074 49 T CB -0.316 68.554 68.868 0.003 0.000 0.944 49 T HN 0.596 nan 8.240 nan 0.000 0.516 50 R N 1.858 122.358 120.500 0.000 0.000 2.229 50 R HA 0.297 4.643 4.340 0.009 0.000 0.332 50 R C 1.298 177.594 176.300 -0.007 0.000 0.989 50 R CA -0.283 55.816 56.100 -0.002 0.000 0.842 50 R CB 1.062 31.362 30.300 -0.001 0.000 1.119 50 R HN 0.577 nan 8.270 nan 0.000 0.456 51 E N 2.405 122.598 120.200 -0.011 0.000 2.160 51 E HA -0.314 4.041 4.350 0.009 0.000 0.195 51 E C 1.289 177.879 176.600 -0.017 0.000 0.991 51 E CA 1.319 57.707 56.400 -0.020 0.000 0.810 51 E CB 0.054 29.737 29.700 -0.029 0.000 0.742 51 E HN 0.704 nan 8.360 nan 0.000 0.466 52 E N 1.191 121.384 120.200 -0.011 0.000 2.110 52 E HA -0.227 4.129 4.350 0.009 0.000 0.193 52 E C 1.279 177.877 176.600 -0.003 0.000 0.988 52 E CA 1.553 57.949 56.400 -0.007 0.000 0.804 52 E CB 0.055 29.752 29.700 -0.004 0.000 0.745 52 E HN 0.232 nan 8.360 nan 0.000 0.458 53 D N -0.025 120.373 120.400 -0.002 0.000 2.117 53 D HA -0.116 4.530 4.640 0.009 0.000 0.198 53 D C 2.064 178.364 176.300 -0.000 0.000 0.982 53 D CA 0.940 54.941 54.000 0.002 0.000 0.828 53 D CB -0.136 40.666 40.800 0.004 0.000 0.967 53 D HN 0.109 nan 8.370 nan 0.000 0.464 54 V N 0.943 120.853 119.914 -0.007 0.000 2.358 54 V HA -0.189 3.937 4.120 0.009 0.000 0.246 54 V C 2.426 178.514 176.094 -0.011 0.000 1.047 54 V CA 1.422 63.715 62.300 -0.013 0.000 1.035 54 V CB -0.361 31.447 31.823 -0.025 0.000 0.658 54 V HN 0.120 nan 8.190 nan 0.000 0.452 55 R N -0.291 120.203 120.500 -0.009 0.000 2.096 55 R HA -0.174 4.172 4.340 0.009 0.000 0.235 55 R C 2.524 178.827 176.300 0.005 0.000 1.127 55 R CA 1.678 57.778 56.100 -0.001 0.000 0.968 55 R CB -0.350 29.950 30.300 -0.000 0.000 0.861 55 R HN 0.417 nan 8.270 nan 0.000 0.440 56 R N 0.479 120.981 120.500 0.004 0.000 2.075 56 R HA -0.089 4.256 4.340 0.009 0.000 0.232 56 R C 2.136 178.441 176.300 0.008 0.000 1.126 56 R CA 1.464 57.569 56.100 0.008 0.000 0.963 56 R CB -0.163 30.142 30.300 0.009 0.000 0.858 56 R HN 0.210 nan 8.270 nan 0.000 0.435 57 A N 0.005 122.828 122.820 0.006 0.000 1.898 57 A HA -0.073 4.253 4.320 0.009 0.000 0.216 57 A C 2.222 179.806 177.584 0.000 0.000 1.181 57 A CA 1.391 53.430 52.037 0.004 0.000 0.620 57 A CB -0.472 18.529 19.000 0.002 0.000 0.819 57 A HN 0.213 nan 8.150 nan 0.000 0.442 58 V N -0.081 119.832 119.914 -0.002 0.000 2.295 58 V HA -0.254 3.872 4.120 0.009 0.000 0.246 58 V C 3.063 179.159 176.094 0.003 0.000 1.049 58 V CA 1.986 64.284 62.300 -0.003 0.000 1.024 58 V CB -1.185 30.635 31.823 -0.005 0.000 0.648 58 V HN 0.608 nan 8.190 nan 0.000 0.447 59 A N 0.161 122.985 122.820 0.007 0.000 1.933 59 A HA -0.253 4.073 4.320 0.009 0.000 0.218 59 A C 2.290 179.878 177.584 0.008 0.000 1.175 59 A CA 2.086 54.128 52.037 0.009 0.000 0.628 59 A CB -0.531 18.476 19.000 0.012 0.000 0.814 59 A HN 0.461 nan 8.150 nan 0.000 0.444 60 R N 0.228 120.733 120.500 0.008 0.000 2.081 60 R HA -0.053 4.293 4.340 0.009 0.000 0.235 60 R C 2.132 178.436 176.300 0.007 0.000 1.131 60 R CA 1.954 58.058 56.100 0.008 0.000 0.960 60 R CB -0.812 29.493 30.300 0.008 0.000 0.856 60 R HN 0.400 nan 8.270 nan 0.000 0.436 61 A N 0.240 123.065 122.820 0.007 0.000 1.877 61 A HA -0.183 4.143 4.320 0.009 0.000 0.216 61 A C 2.054 179.649 177.584 0.019 0.000 1.186 61 A CA 1.558 53.603 52.037 0.013 0.000 0.620 61 A CB -0.526 18.483 19.000 0.014 0.000 0.822 61 A HN 0.534 nan 8.150 nan 0.000 0.443 62 Q N -0.512 119.297 119.800 0.014 0.000 2.291 62 Q HA -0.182 4.163 4.340 0.009 0.000 0.206 62 Q C 1.736 177.742 176.000 0.010 0.000 0.976 62 Q CA 1.395 57.205 55.803 0.012 0.000 0.875 62 Q CB -0.155 28.586 28.738 0.004 0.000 0.927 62 Q HN 0.761 nan 8.270 nan 0.000 0.450 63 E N 0.239 120.444 120.200 0.009 0.000 2.208 63 E HA -0.141 4.214 4.350 0.009 0.000 0.193 63 E C 1.714 178.318 176.600 0.007 0.000 0.988 63 E CA 0.515 56.919 56.400 0.007 0.000 0.828 63 E CB 0.234 29.938 29.700 0.007 0.000 0.763 63 E HN 0.297 nan 8.360 nan 0.000 0.478 64 E N -0.036 120.170 120.200 0.010 0.000 2.076 64 E HA 0.077 4.433 4.350 0.009 0.000 0.190 64 E C 0.531 177.137 176.600 0.009 0.000 0.979 64 E CA 0.616 57.022 56.400 0.010 0.000 0.807 64 E CB 0.527 30.235 29.700 0.014 0.000 0.761 64 E HN 0.149 nan 8.360 nan 0.000 0.454 65 A N 0.113 122.943 122.820 0.017 0.000 2.489 65 A HA 0.430 4.756 4.320 0.009 0.000 0.293 65 A C -2.896 174.708 177.584 0.032 0.000 1.004 65 A CA -1.114 50.932 52.037 0.015 0.000 0.626 65 A CB 0.414 19.418 19.000 0.007 0.000 1.345 65 A HN -0.184 nan 8.150 nan 0.000 0.447 66 P HA 0.270 nan 4.420 nan 0.000 0.263 66 P C -0.426 176.935 177.300 0.103 0.000 1.195 66 P CA 0.093 63.226 63.100 0.054 0.000 0.762 66 P CB 0.227 31.959 31.700 0.053 0.000 0.799 67 L N 5.321 126.595 121.223 0.087 0.000 2.433 67 L HA 0.199 4.545 4.340 0.009 0.000 0.275 67 L C 0.279 177.244 176.870 0.158 0.000 1.128 67 L CA 0.557 55.460 54.840 0.106 0.000 0.875 67 L CB -0.756 41.325 42.059 0.037 0.000 1.171 67 L HN 0.340 nan 8.230 nan 0.000 0.463 68 F N 4.216 124.212 119.950 0.077 0.000 2.537 68 F HA 0.552 5.085 4.527 0.009 0.000 0.277 68 F C 0.812 176.642 175.800 0.050 0.000 1.013 68 F CA 0.345 58.398 58.000 0.089 0.000 1.332 68 F CB 0.262 39.368 39.000 0.176 0.000 1.108 68 F HN 0.513 nan 8.300 nan 0.000 0.679 69 A N 1.491 124.420 122.820 0.180 0.000 2.288 69 A HA 0.672 4.998 4.320 0.009 0.000 0.320 69 A C -1.427 176.100 177.584 -0.094 0.000 1.217 69 A CA -0.410 51.597 52.037 -0.049 0.000 0.840 69 A CB 0.821 19.705 19.000 -0.193 0.000 1.179 69 A HN 0.015 nan 8.150 nan 0.000 0.504 70 V N 3.367 123.212 119.914 -0.116 0.000 2.483 70 V HA 0.462 4.588 4.120 0.009 0.000 0.297 70 V C -0.612 175.434 176.094 -0.081 0.000 1.027 70 V CA -0.485 61.762 62.300 -0.089 0.000 0.855 70 V CB 1.659 33.429 31.823 -0.088 0.000 0.995 70 V HN 0.636 nan 8.190 nan 0.000 0.424 71 V N 3.325 123.204 119.914 -0.059 0.000 2.376 71 V HA 0.382 4.507 4.120 0.009 0.000 0.287 71 V C 0.215 176.309 176.094 -0.001 0.000 1.015 71 V CA -0.312 61.971 62.300 -0.028 0.000 0.834 71 V CB 1.883 33.695 31.823 -0.017 0.000 1.001 71 V HN 0.833 nan 8.190 nan 0.000 0.428 72 S N 3.642 119.345 115.700 0.005 0.000 2.399 72 S HA 0.556 5.031 4.470 0.009 0.000 0.301 72 S C 0.790 175.405 174.600 0.024 0.000 1.093 72 S CA 0.217 58.420 58.200 0.005 0.000 1.077 72 S CB 1.011 64.206 63.200 -0.007 0.000 0.980 72 S HN 0.979 nan 8.310 nan 0.000 0.494 73 A N 2.732 125.560 122.820 0.014 0.000 2.603 73 A HA 0.665 4.990 4.320 0.009 0.000 0.277 73 A C 0.687 178.250 177.584 -0.035 0.000 1.158 73 A CA -0.223 51.805 52.037 -0.015 0.000 0.962 73 A CB 0.210 19.200 19.000 -0.016 0.000 1.189 73 A HN 0.752 nan 8.150 nan 0.000 0.552 74 A N 0.153 122.964 122.820 -0.015 0.000 2.363 74 A HA 0.685 5.010 4.320 0.009 0.000 0.270 74 A C 0.541 178.119 177.584 -0.010 0.000 1.121 74 A CA 0.436 52.467 52.037 -0.011 0.000 0.800 74 A CB 0.190 19.189 19.000 -0.003 0.000 1.052 74 A HN 1.486 nan 8.150 nan 0.000 0.493 75 G N -0.596 108.204 108.800 -0.001 0.000 2.451 75 G HA2 0.653 4.618 3.960 0.009 0.000 0.292 75 G HA3 0.653 4.618 3.960 0.009 0.000 0.292 75 G C -1.000 173.922 174.900 0.038 0.000 1.427 75 G CA 0.193 45.304 45.100 0.018 0.000 0.792 75 G HN 2.004 nan 8.290 nan 0.000 0.498 76 V N -2.247 117.709 119.914 0.070 0.000 3.130 76 V HA 1.053 5.179 4.120 0.009 0.000 0.310 76 V C 0.349 176.521 176.094 0.131 0.000 1.158 76 V CA -0.109 62.230 62.300 0.065 0.000 1.029 76 V CB 1.532 33.377 31.823 0.037 0.000 1.057 76 V HN 1.834 nan 8.190 nan 0.000 0.436 77 G N 0.603 109.425 108.800 0.036 0.000 2.644 77 G HA2 0.826 4.791 3.960 0.009 0.000 0.307 77 G HA3 0.826 4.791 3.960 0.009 0.000 0.307 77 G C -1.694 173.189 174.900 -0.028 0.000 1.250 77 G CA -0.881 44.181 45.100 -0.062 0.000 0.996 77 G HN 1.391 nan 8.290 nan 0.000 0.489 78 L N -0.504 120.684 121.223 -0.058 0.000 2.592 78 L HA 0.728 5.074 4.340 0.009 0.000 0.258 78 L C -0.858 176.006 176.870 -0.010 0.000 0.926 78 L CA -0.507 54.333 54.840 -0.001 0.000 0.885 78 L CB 1.918 44.025 42.059 0.080 0.000 1.380 78 L HN 0.997 nan 8.230 nan 0.000 0.415 79 A N 4.070 126.878 122.820 -0.020 0.000 2.360 79 A HA 0.777 5.102 4.320 0.009 0.000 0.309 79 A C -0.771 176.804 177.584 -0.015 0.000 1.311 79 A CA -0.291 51.738 52.037 -0.013 0.000 0.805 79 A CB 0.597 19.576 19.000 -0.034 0.000 1.144 79 A HN 0.707 nan 8.150 nan 0.000 0.486 80 E N 2.467 122.676 120.200 0.015 0.000 2.311 80 E HA 0.301 4.657 4.350 0.009 0.000 0.281 80 E C -0.998 175.638 176.600 0.060 0.000 0.905 80 E CA -0.559 55.803 56.400 -0.064 0.000 0.778 80 E CB 1.276 30.776 29.700 -0.333 0.000 1.240 80 E HN 0.611 nan 8.360 nan 0.000 0.410 81 K N 3.973 124.395 120.400 0.037 0.000 2.202 81 K HA 0.225 4.550 4.320 0.009 0.000 0.264 81 K C 1.233 177.931 176.600 0.164 0.000 1.010 81 K CA -0.589 55.755 56.287 0.095 0.000 0.940 81 K CB 0.750 33.277 32.500 0.045 0.000 0.983 81 K HN 0.487 nan 8.250 nan 0.000 0.475 82 I N 1.448 122.112 120.570 0.156 0.000 2.226 82 I HA -0.164 4.012 4.170 0.009 0.000 0.245 82 I C 0.952 177.124 176.117 0.091 0.000 1.100 82 I CA 1.486 62.866 61.300 0.133 0.000 1.374 82 I CB -0.474 37.556 38.000 0.050 0.000 1.057 82 I HN 0.451 nan 8.210 nan 0.000 0.413 83 L N 0.784 122.041 121.223 0.057 0.000 2.301 83 L HA 0.457 4.803 4.340 0.009 0.000 0.278 83 L C 0.623 177.509 176.870 0.025 0.000 1.022 83 L CA -0.483 54.377 54.840 0.034 0.000 0.854 83 L CB 1.220 43.291 42.059 0.021 0.000 1.226 83 L HN 0.007 nan 8.230 nan 0.000 0.429 84 G N 1.601 110.412 108.800 0.018 0.000 2.525 84 G HA2 0.239 4.205 3.960 0.009 0.000 0.287 84 G HA3 0.239 4.205 3.960 0.009 0.000 0.287 84 G C 0.638 175.539 174.900 0.001 0.000 1.350 84 G CA -0.379 44.723 45.100 0.003 0.000 1.039 84 G HN 0.439 nan 8.290 nan 0.000 0.513 85 K N -0.379 120.018 120.400 -0.004 0.000 2.243 85 K HA 0.051 4.376 4.320 0.009 0.000 0.201 85 K C 1.889 178.488 176.600 -0.003 0.000 1.051 85 K CA 0.797 57.082 56.287 -0.003 0.000 0.970 85 K CB 0.300 32.797 32.500 -0.005 0.000 0.755 85 K HN 0.464 nan 8.250 nan 0.000 0.465 86 E N -0.351 119.847 120.200 -0.004 0.000 2.372 86 E HA 0.155 4.511 4.350 0.009 0.000 0.201 86 E C 0.986 177.586 176.600 -0.000 0.000 0.938 86 E CA 0.284 56.682 56.400 -0.003 0.000 0.944 86 E CB 1.061 30.758 29.700 -0.005 0.000 0.937 86 E HN 0.246 nan 8.360 nan 0.000 0.495 87 G N 1.558 110.359 108.800 0.002 0.000 2.340 87 G HA2 0.288 4.253 3.960 0.009 0.000 0.299 87 G HA3 0.288 4.253 3.960 0.009 0.000 0.299 87 G C -2.953 171.955 174.900 0.014 0.000 1.291 87 G CA -0.832 44.272 45.100 0.006 0.000 0.841 87 G HN -0.195 nan 8.290 nan 0.000 0.500 88 P HA 0.160 nan 4.420 nan 0.000 0.274 88 P C -0.439 176.910 177.300 0.080 0.000 1.246 88 P CA -0.295 62.831 63.100 0.043 0.000 0.795 88 P CB 0.516 32.231 31.700 0.026 0.000 1.006 89 H N 0.546 119.611 119.070 -0.009 0.000 3.140 89 H HA -0.015 4.547 4.556 0.009 0.000 0.316 89 H C 0.740 176.072 175.328 0.007 0.000 0.986 89 H CA 1.065 57.118 56.048 0.007 0.000 1.397 89 H CB -0.019 29.748 29.762 0.007 0.000 1.377 89 H HN 0.527 nan 8.280 nan 0.000 0.585 90 G N 4.070 112.975 108.800 0.174 0.000 2.491 90 G HA2 0.118 4.083 3.960 0.009 0.000 0.238 90 G HA3 0.118 4.083 3.960 0.009 0.000 0.238 90 G C 1.016 176.085 174.900 0.281 0.000 1.277 90 G CA -0.379 44.821 45.100 0.167 0.000 0.851 90 G HN 0.648 nan 8.290 nan 0.000 0.573 91 L N 0.836 122.151 121.223 0.153 0.000 2.131 91 L HA 0.102 4.447 4.340 0.009 0.000 0.206 91 L C 2.544 179.527 176.870 0.188 0.000 1.087 91 L CA 1.702 56.624 54.840 0.137 0.000 0.767 91 L CB -0.352 41.744 42.059 0.060 0.000 0.917 91 L HN 0.668 nan 8.230 nan 0.000 0.441 92 E N -0.447 119.836 120.200 0.138 0.000 2.106 92 E HA -0.174 4.182 4.350 0.009 0.000 0.192 92 E C 2.287 178.968 176.600 0.136 0.000 0.984 92 E CA 1.506 57.974 56.400 0.114 0.000 0.806 92 E CB -0.275 29.467 29.700 0.070 0.000 0.750 92 E HN 0.633 nan 8.360 nan 0.000 0.458 93 S N -0.487 115.313 115.700 0.167 0.000 2.382 93 S HA -0.157 4.318 4.470 0.009 0.000 0.228 93 S C 2.094 176.841 174.600 0.245 0.000 1.027 93 S CA 0.968 59.268 58.200 0.167 0.000 0.991 93 S CB -0.837 62.438 63.200 0.124 0.000 0.823 93 S HN 0.367 nan 8.310 nan 0.000 0.469 94 F N 2.947 123.015 119.950 0.197 0.000 2.102 94 F HA 0.058 4.591 4.527 0.010 0.000 0.298 94 F C 2.732 178.557 175.800 0.041 0.000 1.105 94 F CA 1.574 59.635 58.000 0.100 0.000 1.239 94 F CB -0.359 38.619 39.000 -0.036 0.000 0.991 94 F HN 0.097 nan 8.300 nan 0.000 0.474 95 R N 0.081 120.688 120.500 0.178 0.000 2.091 95 R HA -0.230 4.115 4.340 0.009 0.000 0.238 95 R C 2.432 178.711 176.300 -0.035 0.000 1.136 95 R CA 1.640 57.772 56.100 0.054 0.000 0.959 95 R CB -0.334 30.027 30.300 0.102 0.000 0.856 95 R HN 0.158 nan 8.270 nan 0.000 0.437 96 R N 0.337 120.837 120.500 -0.000 0.000 2.081 96 R HA -0.079 4.266 4.340 0.009 0.000 0.235 96 R C 2.001 178.273 176.300 -0.048 0.000 1.131 96 R CA 1.886 57.979 56.100 -0.012 0.000 0.960 96 R CB -0.805 29.504 30.300 0.015 0.000 0.856 96 R HN 0.160 nan 8.270 nan 0.000 0.436 97 V N 0.847 120.715 119.914 -0.077 0.000 2.343 97 V HA -0.225 3.901 4.120 0.009 0.000 0.247 97 V C 2.381 178.372 176.094 -0.171 0.000 1.051 97 V CA 1.866 64.108 62.300 -0.097 0.000 1.036 97 V CB -0.485 31.282 31.823 -0.092 0.000 0.654 97 V HN 0.297 nan 8.190 nan 0.000 0.451 98 L N -0.250 120.806 121.223 -0.278 0.000 2.056 98 L HA -0.193 4.153 4.340 0.009 0.000 0.207 98 L C 2.634 179.421 176.870 -0.138 0.000 1.078 98 L CA 1.918 56.602 54.840 -0.261 0.000 0.749 98 L CB -0.542 41.325 42.059 -0.319 0.000 0.901 98 L HN 0.396 nan 8.230 nan 0.000 0.433 99 E N 0.176 120.318 120.200 -0.097 0.000 2.038 99 E HA -0.187 4.168 4.350 0.009 0.000 0.195 99 E C 2.043 178.621 176.600 -0.036 0.000 1.000 99 E CA 1.698 58.068 56.400 -0.049 0.000 0.803 99 E CB -0.047 29.636 29.700 -0.029 0.000 0.750 99 E HN 0.194 nan 8.360 nan 0.000 0.448 100 V N 1.163 121.054 119.914 -0.038 0.000 2.283 100 V HA -0.192 3.933 4.120 0.009 0.000 0.243 100 V C 1.934 178.009 176.094 -0.032 0.000 1.039 100 V CA 1.965 64.250 62.300 -0.025 0.000 1.016 100 V CB -0.711 31.104 31.823 -0.014 0.000 0.650 100 V HN 0.289 nan 8.190 nan 0.000 0.449 101 N N -0.120 118.546 118.700 -0.056 0.000 2.216 101 N HA -0.057 4.688 4.740 0.009 0.000 0.183 101 N C 1.502 176.964 175.510 -0.080 0.000 1.017 101 N CA 1.127 54.130 53.050 -0.078 0.000 0.861 101 N CB -0.206 38.202 38.487 -0.132 0.000 0.986 101 N HN 0.364 nan 8.380 nan 0.000 0.428 102 L N 0.181 121.353 121.223 -0.085 0.000 2.265 102 L HA 0.295 4.640 4.340 0.009 0.000 0.195 102 L C 1.910 178.780 176.870 -0.000 0.000 1.083 102 L CA 0.785 55.586 54.840 -0.064 0.000 0.798 102 L CB -0.986 41.008 42.059 -0.108 0.000 0.989 102 L HN 0.051 nan 8.230 nan 0.000 0.472 103 L N -0.430 120.789 121.223 -0.008 0.000 2.083 103 L HA -0.034 4.312 4.340 0.009 0.000 0.209 103 L C 2.180 179.101 176.870 0.085 0.000 1.083 103 L CA 1.792 56.663 54.840 0.052 0.000 0.752 103 L CB -0.848 41.221 42.059 0.016 0.000 0.899 103 L HN 0.400 nan 8.230 nan 0.000 0.433 104 G N -1.487 107.332 108.800 0.032 0.000 2.418 104 G HA2 -0.258 3.708 3.960 0.009 0.000 0.217 104 G HA3 -0.258 3.708 3.960 0.009 0.000 0.217 104 G C 1.450 176.364 174.900 0.022 0.000 1.158 104 G CA 1.198 46.310 45.100 0.020 0.000 0.771 104 G HN 0.392 nan 8.290 nan 0.000 0.545 105 T N 0.507 115.078 114.554 0.028 0.000 2.777 105 T HA -0.093 4.262 4.350 0.009 0.000 0.266 105 T C 1.912 176.642 174.700 0.050 0.000 1.040 105 T CA 1.064 63.179 62.100 0.024 0.000 1.141 105 T CB -0.250 68.627 68.868 0.016 0.000 0.868 105 T HN 0.245 nan 8.240 nan 0.000 0.444 106 F N 2.563 122.486 119.950 -0.045 0.000 2.186 106 F HA -0.030 4.503 4.527 0.009 0.000 0.299 106 F C 2.123 177.899 175.800 -0.040 0.000 1.090 106 F CA 0.918 58.892 58.000 -0.042 0.000 1.307 106 F CB -0.442 38.532 39.000 -0.043 0.000 1.019 106 F HN 0.037 nan 8.300 nan 0.000 0.489 107 N N 0.351 119.033 118.700 -0.030 0.000 2.084 107 N HA -0.167 4.579 4.740 0.009 0.000 0.190 107 N C 1.829 177.241 175.510 -0.163 0.000 1.030 107 N CA 1.871 54.854 53.050 -0.111 0.000 0.849 107 N CB -0.510 37.972 38.487 -0.008 0.000 1.012 107 N HN 0.207 nan 8.380 nan 0.000 0.423 108 V N 0.982 120.830 119.914 -0.109 0.000 2.358 108 V HA -0.161 3.965 4.120 0.009 0.000 0.246 108 V C 2.391 178.400 176.094 -0.141 0.000 1.047 108 V CA 1.339 63.580 62.300 -0.098 0.000 1.035 108 V CB -0.591 31.196 31.823 -0.060 0.000 0.658 108 V HN 0.361 nan 8.190 nan 0.000 0.452 109 L N 0.891 122.004 121.223 -0.183 0.000 2.017 109 L HA -0.218 4.127 4.340 0.009 0.000 0.208 109 L C 2.938 179.647 176.870 -0.269 0.000 1.073 109 L CA 2.226 56.945 54.840 -0.203 0.000 0.745 109 L CB -0.434 41.515 42.059 -0.183 0.000 0.894 109 L HN 0.391 nan 8.230 nan 0.000 0.432 110 R N -0.152 120.078 120.500 -0.450 0.000 2.075 110 R HA -0.158 4.188 4.340 0.009 0.000 0.232 110 R C 2.085 178.262 176.300 -0.204 0.000 1.126 110 R CA 1.816 57.671 56.100 -0.409 0.000 0.963 110 R CB -0.876 29.037 30.300 -0.646 0.000 0.858 110 R HN 0.405 nan 8.270 nan 0.000 0.435 111 L N 0.810 121.928 121.223 -0.175 0.000 2.072 111 L HA 0.024 4.369 4.340 0.009 0.000 0.205 111 L C 2.933 179.789 176.870 -0.024 0.000 1.079 111 L CA 1.110 55.908 54.840 -0.070 0.000 0.752 111 L CB -0.528 41.486 42.059 -0.073 0.000 0.906 111 L HN 0.360 nan 8.230 nan 0.000 0.436 112 A N 0.172 122.950 122.820 -0.069 0.000 1.873 112 A HA -0.117 4.209 4.320 0.009 0.000 0.215 112 A C 2.540 180.074 177.584 -0.084 0.000 1.186 112 A CA 1.584 53.582 52.037 -0.066 0.000 0.616 112 A CB -0.696 18.255 19.000 -0.081 0.000 0.823 112 A HN 0.366 nan 8.150 nan 0.000 0.442 113 A N -1.162 121.593 122.820 -0.108 0.000 1.908 113 A HA -0.214 4.112 4.320 0.009 0.000 0.218 113 A C 2.140 179.619 177.584 -0.175 0.000 1.181 113 A CA 1.439 53.384 52.037 -0.152 0.000 0.627 113 A CB -0.990 17.909 19.000 -0.168 0.000 0.818 113 A HN 0.862 nan 8.150 nan 0.000 0.445 114 W N 0.655 121.782 121.300 -0.287 0.000 2.358 114 W HA -0.172 4.493 4.660 0.009 0.000 0.303 114 W C 2.212 178.599 176.519 -0.219 0.000 1.208 114 W CA 1.922 59.091 57.345 -0.293 0.000 1.274 114 W CB -0.197 29.128 29.460 -0.224 0.000 1.138 114 W HN 0.422 nan 8.180 nan 0.000 0.515 115 A N 0.518 123.277 122.820 -0.101 0.000 2.015 115 A HA -0.155 4.170 4.320 0.009 0.000 0.219 115 A C 1.870 179.344 177.584 -0.184 0.000 1.163 115 A CA 1.720 53.669 52.037 -0.146 0.000 0.646 115 A CB -0.700 18.281 19.000 -0.033 0.000 0.806 115 A HN 0.401 nan 8.150 nan 0.000 0.448 116 M N -0.585 118.908 119.600 -0.178 0.000 2.502 116 M HA 0.053 4.538 4.480 0.009 0.000 0.243 116 M C 1.853 178.058 176.300 -0.158 0.000 1.130 116 M CA 0.621 55.839 55.300 -0.137 0.000 1.055 116 M CB 0.041 32.573 32.600 -0.113 0.000 1.457 116 M HN 0.541 nan 8.290 nan 0.000 0.488 117 R N 1.405 121.728 120.500 -0.295 0.000 2.200 117 R HA -0.138 4.208 4.340 0.009 0.000 0.234 117 R C 0.633 176.912 176.300 -0.035 0.000 1.127 117 R CA 1.483 57.417 56.100 -0.276 0.000 0.989 117 R CB -0.474 29.342 30.300 -0.806 0.000 0.869 117 R HN 0.449 nan 8.270 nan 0.000 0.459 118 E N 0.613 120.751 120.200 -0.103 0.000 2.501 118 E HA 0.128 4.483 4.350 0.009 0.000 0.200 118 E C -0.621 175.973 176.600 -0.011 0.000 1.016 118 E CA -0.516 55.865 56.400 -0.031 0.000 0.921 118 E CB 0.294 29.946 29.700 -0.080 0.000 1.034 118 E HN 0.268 nan 8.360 nan 0.000 0.468 119 N N 2.808 121.505 118.700 -0.004 0.000 2.458 119 N HA 0.053 4.799 4.740 0.009 0.000 0.258 119 N C -2.529 173.005 175.510 0.041 0.000 1.219 119 N CA -1.164 51.898 53.050 0.021 0.000 0.902 119 N CB 0.241 38.755 38.487 0.044 0.000 1.076 119 N HN -0.087 nan 8.380 nan 0.000 0.455 120 P HA 0.137 nan 4.420 nan 0.000 0.271 120 P C -2.227 175.106 177.300 0.056 0.000 1.220 120 P CA -0.738 62.383 63.100 0.034 0.000 0.768 120 P CB 0.250 31.962 31.700 0.020 0.000 0.848 121 P HA 0.045 nan 4.420 nan 0.000 0.272 121 P C -0.549 176.791 177.300 0.066 0.000 1.223 121 P CA -0.026 63.119 63.100 0.075 0.000 0.784 121 P CB 0.723 32.456 31.700 0.055 0.000 0.923 122 D N 0.660 121.115 120.400 0.092 0.000 2.478 122 D HA 0.201 4.846 4.640 0.009 0.000 0.274 122 D C 1.362 177.681 176.300 0.033 0.000 1.234 122 D CA -0.558 53.471 54.000 0.048 0.000 1.069 122 D CB -0.502 40.322 40.800 0.039 0.000 1.113 122 D HN 0.286 nan 8.370 nan 0.000 0.571 123 A N -0.826 122.000 122.820 0.010 0.000 2.076 123 A HA -0.157 4.168 4.320 0.009 0.000 0.220 123 A C 1.630 179.225 177.584 0.019 0.000 1.160 123 A CA 1.166 53.207 52.037 0.007 0.000 0.653 123 A CB -0.581 18.416 19.000 -0.006 0.000 0.801 123 A HN 0.501 nan 8.150 nan 0.000 0.455 124 E N -1.471 118.750 120.200 0.035 0.000 2.479 124 E HA 0.205 4.560 4.350 0.009 0.000 0.193 124 E C 1.212 177.840 176.600 0.048 0.000 1.049 124 E CA 0.641 57.066 56.400 0.042 0.000 0.870 124 E CB -0.057 29.677 29.700 0.057 0.000 0.944 124 E HN 0.780 nan 8.360 nan 0.000 0.492 125 G N 1.845 110.676 108.800 0.052 0.000 2.141 125 G HA2 -0.299 3.666 3.960 0.009 0.000 0.242 125 G HA3 -0.299 3.666 3.960 0.009 0.000 0.242 125 G C 0.106 175.048 174.900 0.070 0.000 0.982 125 G CA 0.039 45.167 45.100 0.048 0.000 0.662 125 G HN 0.305 nan 8.290 nan 0.000 0.527 126 Q N -0.589 119.278 119.800 0.112 0.000 2.267 126 Q HA 0.569 4.915 4.340 0.009 0.000 0.255 126 Q C 1.263 177.366 176.000 0.172 0.000 0.923 126 Q CA -0.513 55.371 55.803 0.136 0.000 0.925 126 Q CB 1.051 29.921 28.738 0.219 0.000 1.195 126 Q HN 0.368 nan 8.270 nan 0.000 0.417 127 R N 0.914 121.457 120.500 0.071 0.000 2.265 127 R HA 0.219 4.564 4.340 0.009 0.000 0.194 127 R C 0.406 176.654 176.300 -0.086 0.000 0.931 127 R CA 0.379 56.517 56.100 0.064 0.000 1.032 127 R CB 0.779 31.110 30.300 0.052 0.000 0.980 127 R HN 0.787 nan 8.270 nan 0.000 0.497 128 G N -0.512 108.065 108.800 -0.371 0.000 2.322 128 G HA2 0.315 4.280 3.960 0.009 0.000 0.295 128 G HA3 0.315 4.280 3.960 0.009 0.000 0.295 128 G C -1.862 172.624 174.900 -0.691 0.000 1.369 128 G CA -0.705 43.886 45.100 -0.849 0.000 0.821 128 G HN -0.093 nan 8.290 nan 0.000 0.536 129 V N 0.469 119.984 119.914 -0.666 0.000 2.668 129 V HA 0.548 4.674 4.120 0.009 0.000 0.304 129 V C -0.456 175.499 176.094 -0.231 0.000 1.071 129 V CA -0.515 61.573 62.300 -0.353 0.000 0.894 129 V CB 1.736 33.389 31.823 -0.284 0.000 1.008 129 V HN 0.703 nan 8.190 nan 0.000 0.425 130 I N 4.600 125.079 120.570 -0.152 0.000 2.355 130 I HA 0.509 4.685 4.170 0.009 0.000 0.288 130 I C -0.697 175.374 176.117 -0.077 0.000 0.999 130 I CA -0.822 60.412 61.300 -0.110 0.000 1.163 130 I CB 1.943 39.886 38.000 -0.095 0.000 1.316 130 I HN 0.286 nan 8.210 nan 0.000 0.454 131 V N 6.385 126.258 119.914 -0.068 0.000 2.357 131 V HA 0.379 4.504 4.120 0.009 0.000 0.284 131 V C -0.050 176.034 176.094 -0.016 0.000 1.018 131 V CA -0.752 61.520 62.300 -0.047 0.000 0.841 131 V CB 1.274 33.055 31.823 -0.070 0.000 0.991 131 V HN 0.642 nan 8.190 nan 0.000 0.437 132 N N 2.337 121.037 118.700 -0.000 0.000 2.477 132 N HA 0.573 5.318 4.740 0.009 0.000 0.284 132 N C -0.285 175.251 175.510 0.043 0.000 1.182 132 N CA -0.418 52.640 53.050 0.014 0.000 0.949 132 N CB 1.824 40.315 38.487 0.005 0.000 1.204 132 N HN 0.589 nan 8.380 nan 0.000 0.526 133 T N 0.287 114.864 114.554 0.038 0.000 2.815 133 T HA 0.655 5.010 4.350 0.009 0.000 0.289 133 T C 0.342 175.035 174.700 -0.012 0.000 1.000 133 T CA -0.593 61.537 62.100 0.051 0.000 0.958 133 T CB 1.499 70.394 68.868 0.045 0.000 0.944 133 T HN 0.564 nan 8.240 nan 0.000 0.442 134 A N 2.777 125.591 122.820 -0.010 0.000 3.711 134 A HA 0.976 5.302 4.320 0.009 0.000 0.185 134 A C 0.430 177.978 177.584 -0.060 0.000 1.697 134 A CA -0.435 51.554 52.037 -0.079 0.000 1.787 134 A CB 0.346 19.294 19.000 -0.086 0.000 1.545 134 A HN 0.874 nan 8.150 nan 0.000 0.553 135 S N -3.122 112.550 115.700 -0.047 0.000 2.614 135 S HA 0.285 4.760 4.470 0.009 0.000 0.280 135 S C 0.339 174.988 174.600 0.082 0.000 1.111 135 S CA 0.085 58.319 58.200 0.057 0.000 0.847 135 S CB 0.700 63.964 63.200 0.106 0.000 1.079 135 S HN 1.824 nan 8.310 nan 0.000 0.452 136 V N 1.909 121.942 119.914 0.199 0.000 2.867 136 V HA 0.177 4.303 4.120 0.009 0.000 0.260 136 V C 2.333 178.547 176.094 0.199 0.000 1.099 136 V CA 2.040 64.516 62.300 0.292 0.000 1.122 136 V CB -1.601 30.378 31.823 0.261 0.000 0.708 136 V HN 1.123 nan 8.190 nan 0.000 0.490 137 A N 0.655 123.560 122.820 0.143 0.000 2.125 137 A HA 0.169 4.494 4.320 0.009 0.000 0.219 137 A C 2.378 179.944 177.584 -0.030 0.000 1.156 137 A CA 1.668 53.780 52.037 0.125 0.000 0.671 137 A CB -0.717 18.461 19.000 0.295 0.000 0.794 137 A HN 0.958 nan 8.150 nan 0.000 0.459 138 A N -1.637 121.044 122.820 -0.232 0.000 2.121 138 A HA 0.202 4.528 4.320 0.009 0.000 0.218 138 A C 1.611 178.875 177.584 -0.535 0.000 1.154 138 A CA 1.249 52.998 52.037 -0.481 0.000 0.679 138 A CB -0.454 18.085 19.000 -0.769 0.000 0.795 138 A HN 0.488 nan 8.150 nan 0.000 0.458 139 F N -1.155 118.816 119.950 0.034 0.000 2.557 139 F HA 0.256 4.788 4.527 0.009 0.000 0.278 139 F C 0.639 176.463 175.800 0.041 0.000 1.051 139 F CA 0.336 58.357 58.000 0.035 0.000 1.357 139 F CB 0.185 39.207 39.000 0.037 0.000 1.104 139 F HN 0.046 nan 8.300 nan 0.000 0.654 140 E N 0.224 120.559 120.200 0.224 0.000 3.846 140 E HA 0.311 4.666 4.350 0.009 0.000 0.216 140 E C 0.298 176.966 176.600 0.114 0.000 1.092 140 E CA -0.271 56.218 56.400 0.149 0.000 1.370 140 E CB 0.509 30.293 29.700 0.140 0.000 1.227 140 E HN 0.158 nan 8.360 nan 0.000 0.442 141 G N 1.155 110.013 108.800 0.096 0.000 2.265 141 G HA2 -0.043 3.922 3.960 0.009 0.000 0.240 141 G HA3 -0.043 3.922 3.960 0.009 0.000 0.240 141 G C 0.044 174.995 174.900 0.084 0.000 1.270 141 G CA -0.143 45.014 45.100 0.095 0.000 0.901 141 G HN 0.190 nan 8.290 nan 0.000 0.507 142 Q N 0.545 120.395 119.800 0.083 0.000 2.237 142 Q HA 0.316 4.661 4.340 0.009 0.000 0.219 142 Q C 0.550 176.587 176.000 0.062 0.000 0.999 142 Q CA -0.691 55.151 55.803 0.064 0.000 0.959 142 Q CB 1.611 30.380 28.738 0.052 0.000 1.173 142 Q HN 0.518 nan 8.270 nan 0.000 0.527 143 I N 0.863 121.463 120.570 0.050 0.000 2.683 143 I HA -0.079 4.097 4.170 0.009 0.000 0.286 143 I C 1.143 177.292 176.117 0.054 0.000 1.175 143 I CA 1.314 62.643 61.300 0.050 0.000 1.429 143 I CB 0.012 38.034 38.000 0.037 0.000 1.371 143 I HN 1.027 nan 8.210 nan 0.000 0.569 144 G N 4.644 113.488 108.800 0.073 0.000 2.175 144 G HA2 -0.216 3.750 3.960 0.009 0.000 0.244 144 G HA3 -0.216 3.750 3.960 0.009 0.000 0.244 144 G C 0.587 175.554 174.900 0.110 0.000 0.982 144 G CA -0.345 44.806 45.100 0.084 0.000 0.641 144 G HN 0.560 nan 8.290 nan 0.000 0.527 145 Q N -0.206 119.663 119.800 0.115 0.000 2.201 145 Q HA 0.609 4.955 4.340 0.009 0.000 0.236 145 Q C 2.115 178.223 176.000 0.181 0.000 0.857 145 Q CA 0.701 56.595 55.803 0.151 0.000 1.025 145 Q CB 0.612 29.434 28.738 0.140 0.000 1.124 145 Q HN 0.708 nan 8.270 nan 0.000 0.473 146 A N 1.022 123.945 122.820 0.173 0.000 1.883 146 A HA -0.163 4.163 4.320 0.009 0.000 0.217 146 A C 2.191 179.901 177.584 0.209 0.000 1.186 146 A CA 2.012 54.143 52.037 0.156 0.000 0.624 146 A CB -0.431 18.632 19.000 0.105 0.000 0.822 146 A HN 0.397 nan 8.150 nan 0.000 0.444 147 A N -1.671 121.306 122.820 0.261 0.000 1.858 147 A HA -0.106 4.219 4.320 0.009 0.000 0.216 147 A C 2.190 179.779 177.584 0.009 0.000 1.190 147 A CA 1.737 53.857 52.037 0.138 0.000 0.617 147 A CB -0.925 18.197 19.000 0.204 0.000 0.827 147 A HN 0.710 nan 8.150 nan 0.000 0.443 148 Y N 0.640 120.932 120.300 -0.014 0.000 2.128 148 Y HA -0.137 4.418 4.550 0.009 0.000 0.284 148 Y C 2.725 178.592 175.900 -0.055 0.000 1.154 148 Y CA 1.421 59.495 58.100 -0.043 0.000 1.149 148 Y CB -0.619 37.835 38.460 -0.009 0.000 0.976 148 Y HN 0.314 nan 8.280 nan 0.000 0.505 149 A N 0.372 123.221 122.820 0.049 0.000 1.908 149 A HA -0.172 4.154 4.320 0.009 0.000 0.218 149 A C 2.442 179.948 177.584 -0.129 0.000 1.181 149 A CA 2.170 54.173 52.037 -0.056 0.000 0.627 149 A CB -1.569 17.453 19.000 0.037 0.000 0.818 149 A HN 0.612 nan 8.150 nan 0.000 0.445 150 A N 0.290 123.071 122.820 -0.066 0.000 1.902 150 A HA -0.122 4.203 4.320 0.009 0.000 0.217 150 A C 2.555 180.040 177.584 -0.166 0.000 1.181 150 A CA 2.561 54.558 52.037 -0.067 0.000 0.623 150 A CB -1.076 17.958 19.000 0.057 0.000 0.818 150 A HN 1.071 nan 8.150 nan 0.000 0.443 151 S N -0.346 115.205 115.700 -0.248 0.000 2.368 151 S HA -0.163 4.313 4.470 0.009 0.000 0.225 151 S C 1.819 176.255 174.600 -0.273 0.000 1.030 151 S CA 1.439 59.477 58.200 -0.270 0.000 0.999 151 S CB -0.259 62.763 63.200 -0.296 0.000 0.844 151 S HN 0.439 nan 8.310 nan 0.000 0.459 152 K N 1.369 121.551 120.400 -0.363 0.000 2.217 152 K HA 0.151 4.477 4.320 0.009 0.000 0.202 152 K C 2.340 178.768 176.600 -0.285 0.000 1.051 152 K CA 1.084 57.158 56.287 -0.355 0.000 0.952 152 K CB -1.268 30.943 32.500 -0.481 0.000 0.736 152 K HN 0.546 nan 8.250 nan 0.000 0.453 153 G N 0.874 109.516 108.800 -0.263 0.000 2.422 153 G HA2 -0.181 3.785 3.960 0.009 0.000 0.218 153 G HA3 -0.181 3.785 3.960 0.009 0.000 0.218 153 G C 1.647 176.453 174.900 -0.157 0.000 1.140 153 G CA 0.967 45.928 45.100 -0.233 0.000 0.775 153 G HN 0.405 nan 8.290 nan 0.000 0.545 154 G N 0.462 109.178 108.800 -0.140 0.000 2.402 154 G HA2 -0.114 3.852 3.960 0.009 0.000 0.216 154 G HA3 -0.114 3.852 3.960 0.009 0.000 0.216 154 G C 1.750 176.598 174.900 -0.086 0.000 1.162 154 G CA 1.115 46.152 45.100 -0.105 0.000 0.777 154 G HN 0.300 nan 8.290 nan 0.000 0.539 155 V N 0.542 120.394 119.914 -0.102 0.000 2.343 155 V HA -0.168 3.958 4.120 0.009 0.000 0.247 155 V C 3.012 179.077 176.094 -0.048 0.000 1.051 155 V CA 1.414 63.675 62.300 -0.066 0.000 1.036 155 V CB -0.397 31.375 31.823 -0.085 0.000 0.654 155 V HN 0.238 nan 8.190 nan 0.000 0.451 156 V N 0.393 120.256 119.914 -0.084 0.000 2.287 156 V HA -0.291 3.835 4.120 0.009 0.000 0.248 156 V C 2.691 178.784 176.094 -0.001 0.000 1.053 156 V CA 2.237 64.511 62.300 -0.043 0.000 1.027 156 V CB -1.083 30.667 31.823 -0.122 0.000 0.646 156 V HN 0.575 nan 8.190 nan 0.000 0.447 157 A N -0.534 122.273 122.820 -0.022 0.000 2.015 157 A HA -0.143 4.182 4.320 0.009 0.000 0.219 157 A C 2.098 179.687 177.584 0.009 0.000 1.163 157 A CA 1.742 53.778 52.037 -0.001 0.000 0.646 157 A CB -0.476 18.513 19.000 -0.018 0.000 0.806 157 A HN 0.487 nan 8.150 nan 0.000 0.448 158 L N -0.103 121.125 121.223 0.009 0.000 2.217 158 L HA -0.064 4.281 4.340 0.009 0.000 0.211 158 L C 2.274 179.173 176.870 0.049 0.000 1.107 158 L CA 2.576 57.438 54.840 0.037 0.000 0.783 158 L CB -1.081 41.013 42.059 0.059 0.000 0.919 158 L HN 0.365 nan 8.230 nan 0.000 0.442 159 T N 0.148 114.725 114.554 0.039 0.000 2.597 159 T HA -0.284 4.072 4.350 0.009 0.000 0.267 159 T C 1.775 176.500 174.700 0.042 0.000 1.053 159 T CA 2.184 64.308 62.100 0.040 0.000 1.165 159 T CB -0.645 68.248 68.868 0.042 0.000 0.863 159 T HN 0.329 nan 8.240 nan 0.000 0.427 160 L N 2.739 123.987 121.223 0.043 0.000 2.005 160 L HA 0.018 4.363 4.340 0.009 0.000 0.207 160 L C -0.676 176.221 176.870 0.045 0.000 1.072 160 L CA 1.819 56.684 54.840 0.041 0.000 0.744 160 L CB -1.356 40.726 42.059 0.040 0.000 0.895 160 L HN 0.141 nan 8.230 nan 0.000 0.433 161 P HA -0.162 nan 4.420 nan 0.000 0.218 161 P C 1.304 178.645 177.300 0.068 0.000 1.148 161 P CA 1.972 65.105 63.100 0.054 0.000 0.822 161 P CB -0.122 31.607 31.700 0.049 0.000 0.784 162 A N 0.725 123.587 122.820 0.070 0.000 1.872 162 A HA 0.031 4.357 4.320 0.009 0.000 0.214 162 A C 2.526 180.146 177.584 0.060 0.000 1.187 162 A CA 1.956 54.036 52.037 0.071 0.000 0.614 162 A CB -1.518 17.521 19.000 0.064 0.000 0.826 162 A HN 0.208 nan 8.150 nan 0.000 0.442 163 A N -0.185 122.664 122.820 0.048 0.000 1.933 163 A HA -0.165 4.161 4.320 0.009 0.000 0.218 163 A C 2.230 179.847 177.584 0.055 0.000 1.175 163 A CA 1.584 53.647 52.037 0.043 0.000 0.628 163 A CB -0.470 18.549 19.000 0.032 0.000 0.814 163 A HN 0.541 nan 8.150 nan 0.000 0.444 164 R N -0.760 119.773 120.500 0.055 0.000 2.091 164 R HA -0.154 4.192 4.340 0.009 0.000 0.238 164 R C 2.351 178.697 176.300 0.076 0.000 1.136 164 R CA 1.641 57.775 56.100 0.056 0.000 0.959 164 R CB -0.245 30.085 30.300 0.049 0.000 0.856 164 R HN 0.789 nan 8.270 nan 0.000 0.437 165 E N 0.808 121.068 120.200 0.100 0.000 2.051 165 E HA -0.112 4.244 4.350 0.009 0.000 0.189 165 E C 1.852 178.590 176.600 0.231 0.000 0.979 165 E CA 0.672 57.162 56.400 0.149 0.000 0.803 165 E CB 0.099 29.893 29.700 0.156 0.000 0.761 165 E HN 0.262 nan 8.360 nan 0.000 0.451 166 L N 0.676 122.017 121.223 0.197 0.000 2.456 166 L HA -0.055 4.290 4.340 0.009 0.000 0.224 166 L C 2.516 179.519 176.870 0.221 0.000 1.148 166 L CA 0.460 55.451 54.840 0.251 0.000 0.825 166 L CB -0.402 41.716 42.059 0.098 0.000 0.937 166 L HN 0.203 nan 8.230 nan 0.000 0.450 167 A N 0.764 123.663 122.820 0.132 0.000 1.940 167 A HA -0.161 4.165 4.320 0.009 0.000 0.219 167 A C 2.405 180.021 177.584 0.054 0.000 1.176 167 A CA 1.766 53.849 52.037 0.075 0.000 0.631 167 A CB -1.060 17.967 19.000 0.045 0.000 0.814 167 A HN 0.436 nan 8.150 nan 0.000 0.446 168 G N -2.162 106.656 108.800 0.031 0.000 2.470 168 G HA2 -0.165 3.800 3.960 0.009 0.000 0.220 168 G HA3 -0.165 3.800 3.960 0.009 0.000 0.220 168 G C 1.076 175.840 174.900 -0.227 0.000 1.121 168 G CA 0.813 45.831 45.100 -0.137 0.000 0.766 168 G HN 0.698 nan 8.290 nan 0.000 0.553 169 W N -0.408 120.883 121.300 -0.015 0.000 3.278 169 W HA 0.438 5.104 4.660 0.009 0.000 0.308 169 W C 1.617 178.116 176.519 -0.033 0.000 1.253 169 W CA -0.056 57.273 57.345 -0.028 0.000 1.759 169 W CB 0.246 29.685 29.460 -0.034 0.000 1.093 169 W HN 0.262 nan 8.180 nan 0.000 0.648 170 G N 1.385 110.270 108.800 0.141 0.000 2.176 170 G HA2 -0.314 3.651 3.960 0.009 0.000 0.252 170 G HA3 -0.314 3.651 3.960 0.009 0.000 0.252 170 G C -0.212 174.718 174.900 0.051 0.000 1.024 170 G CA -0.194 44.954 45.100 0.079 0.000 0.755 170 G HN 0.260 nan 8.290 nan 0.000 0.507 171 I N 0.431 121.038 120.570 0.061 0.000 2.389 171 I HA 0.417 4.593 4.170 0.009 0.000 0.288 171 I C 0.830 176.934 176.117 -0.023 0.000 0.999 171 I CA -0.889 60.398 61.300 -0.021 0.000 1.129 171 I CB 1.274 39.257 38.000 -0.029 0.000 1.288 171 I HN 0.011 nan 8.210 nan 0.000 0.444 172 R N 4.513 124.973 120.500 -0.067 0.000 2.500 172 R HA 0.703 5.048 4.340 0.009 0.000 0.275 172 R C -1.056 175.212 176.300 -0.053 0.000 1.051 172 R CA -0.706 55.367 56.100 -0.045 0.000 1.088 172 R CB 1.864 32.135 30.300 -0.049 0.000 1.063 172 R HN 0.324 nan 8.270 nan 0.000 0.511 173 V N 2.796 122.694 119.914 -0.026 0.000 2.524 173 V HA 0.363 4.489 4.120 0.009 0.000 0.297 173 V C -0.590 175.499 176.094 -0.009 0.000 1.035 173 V CA -0.713 61.574 62.300 -0.022 0.000 0.867 173 V CB 1.882 33.702 31.823 -0.005 0.000 1.004 173 V HN 0.441 nan 8.190 nan 0.000 0.426 174 V N 3.114 123.019 119.914 -0.014 0.000 2.876 174 V HA 0.674 4.799 4.120 0.009 0.000 0.312 174 V C -0.133 175.965 176.094 0.006 0.000 1.085 174 V CA -0.433 61.866 62.300 -0.000 0.000 0.945 174 V CB 2.782 34.598 31.823 -0.010 0.000 1.017 174 V HN 0.858 nan 8.190 nan 0.000 0.428 175 T N 2.547 117.118 114.554 0.027 0.000 2.824 175 T HA 0.593 4.948 4.350 0.009 0.000 0.282 175 T C -0.630 174.105 174.700 0.059 0.000 0.993 175 T CA -0.370 61.754 62.100 0.040 0.000 0.967 175 T CB 1.717 70.614 68.868 0.048 0.000 0.960 175 T HN 0.363 nan 8.240 nan 0.000 0.441 176 V N 2.651 122.605 119.914 0.067 0.000 2.427 176 V HA 0.699 4.824 4.120 0.009 0.000 0.286 176 V C 0.188 176.357 176.094 0.124 0.000 1.034 176 V CA -0.818 61.537 62.300 0.092 0.000 0.893 176 V CB 1.357 33.232 31.823 0.087 0.000 0.982 176 V HN 1.055 nan 8.190 nan 0.000 0.452 177 A N 7.560 130.470 122.820 0.150 0.000 2.511 177 A HA 0.755 5.080 4.320 0.009 0.000 0.340 177 A C -2.683 175.009 177.584 0.181 0.000 1.396 177 A CA -1.626 50.513 52.037 0.170 0.000 0.887 177 A CB 0.335 19.504 19.000 0.283 0.000 1.145 177 A HN 0.617 nan 8.150 nan 0.000 0.497 178 P HA 0.285 nan 4.420 nan 0.000 0.272 178 P C 0.915 178.385 177.300 0.283 0.000 1.223 178 P CA 0.224 63.421 63.100 0.162 0.000 0.784 178 P CB 1.282 32.889 31.700 -0.155 0.000 0.923 179 G N 1.792 110.850 108.800 0.430 0.000 3.137 179 G HA2 0.295 4.260 3.960 0.009 0.000 0.163 179 G HA3 0.295 4.260 3.960 0.009 0.000 0.163 179 G C -0.570 174.529 174.900 0.333 0.000 1.602 179 G CA -0.604 44.678 45.100 0.302 0.000 1.067 179 G HN 0.390 nan 8.290 nan 0.000 0.568 180 L N 1.161 122.483 121.223 0.164 0.000 2.283 180 L HA 0.449 4.794 4.340 0.009 0.000 0.287 180 L C -0.917 175.947 176.870 -0.010 0.000 1.073 180 L CA -0.150 54.745 54.840 0.093 0.000 0.822 180 L CB 0.252 42.308 42.059 -0.005 0.000 1.186 180 L HN 0.163 nan 8.230 nan 0.000 0.436 181 F N 0.351 120.296 119.950 -0.009 0.000 2.691 181 F HA 0.251 4.783 4.527 0.008 0.000 0.334 181 F C 0.394 176.173 175.800 -0.033 0.000 1.107 181 F CA -1.069 56.918 58.000 -0.020 0.000 0.991 181 F CB 0.920 39.901 39.000 -0.031 0.000 1.400 181 F HN 0.245 nan 8.300 nan 0.000 0.503 182 D N 1.194 121.706 120.400 0.187 0.000 2.508 182 D HA 0.235 4.880 4.640 0.009 0.000 0.224 182 D C -0.331 176.003 176.300 0.055 0.000 1.171 182 D CA 0.278 54.326 54.000 0.079 0.000 1.006 182 D CB -0.339 40.495 40.800 0.056 0.000 1.073 182 D HN 0.596 nan 8.370 nan 0.000 0.513 183 T N -0.230 114.346 114.554 0.037 0.000 2.831 183 T HA 0.484 4.839 4.350 0.009 0.000 0.287 183 T C -2.006 172.679 174.700 -0.026 0.000 1.070 183 T CA -1.767 60.331 62.100 -0.003 0.000 1.010 183 T CB 1.552 70.417 68.868 -0.006 0.000 1.264 183 T HN -0.226 nan 8.240 nan 0.000 0.532 184 P HA -0.045 nan 4.420 nan 0.000 0.217 184 P C 1.747 178.977 177.300 -0.117 0.000 1.148 184 P CA 0.596 63.664 63.100 -0.052 0.000 0.828 184 P CB -0.024 31.662 31.700 -0.023 0.000 0.783 185 L N -1.143 119.974 121.223 -0.177 0.000 1.989 185 L HA -0.191 4.154 4.340 0.009 0.000 0.211 185 L C 2.145 178.916 176.870 -0.166 0.000 1.071 185 L CA 1.698 56.353 54.840 -0.308 0.000 0.749 185 L CB -0.821 41.034 42.059 -0.340 0.000 0.890 185 L HN -0.060 nan 8.230 nan 0.000 0.431 186 L N -0.117 121.053 121.223 -0.087 0.000 2.072 186 L HA -0.207 4.139 4.340 0.009 0.000 0.205 186 L C 2.517 179.358 176.870 -0.049 0.000 1.079 186 L CA 1.647 56.456 54.840 -0.052 0.000 0.752 186 L CB -0.508 41.540 42.059 -0.019 0.000 0.906 186 L HN 0.329 nan 8.230 nan 0.000 0.436 187 Q N -0.613 119.160 119.800 -0.046 0.000 2.234 187 Q HA -0.116 4.230 4.340 0.009 0.000 0.206 187 Q C 1.731 177.705 176.000 -0.043 0.000 0.980 187 Q CA 1.228 57.009 55.803 -0.037 0.000 0.869 187 Q CB -0.446 28.273 28.738 -0.031 0.000 0.912 187 Q HN 0.658 nan 8.270 nan 0.000 0.436 188 G N -0.507 108.257 108.800 -0.060 0.000 3.181 188 G HA2 0.233 4.198 3.960 0.009 0.000 0.219 188 G HA3 0.233 4.198 3.960 0.009 0.000 0.219 188 G C 0.062 174.931 174.900 -0.051 0.000 1.182 188 G CA -0.104 44.962 45.100 -0.057 0.000 0.791 188 G HN 0.041 nan 8.290 nan 0.000 0.537 189 L N 0.671 121.866 121.223 -0.047 0.000 2.333 189 L HA 0.491 4.836 4.340 0.009 0.000 0.269 189 L C -2.039 174.815 176.870 -0.028 0.000 1.010 189 L CA -2.344 52.473 54.840 -0.038 0.000 0.818 189 L CB 2.445 44.480 42.059 -0.040 0.000 1.306 189 L HN -0.126 nan 8.230 nan 0.000 0.430 190 P HA 0.157 nan 4.420 nan 0.000 0.276 190 P C -0.125 177.165 177.300 -0.017 0.000 1.261 190 P CA -0.408 62.681 63.100 -0.019 0.000 0.800 190 P CB 1.155 32.846 31.700 -0.016 0.000 1.066 191 E N 0.833 121.024 120.200 -0.015 0.000 2.049 191 E HA -0.237 4.119 4.350 0.009 0.000 0.198 191 E C 1.699 178.291 176.600 -0.014 0.000 1.007 191 E CA 1.678 58.069 56.400 -0.014 0.000 0.809 191 E CB -0.689 29.004 29.700 -0.013 0.000 0.749 191 E HN 0.424 nan 8.360 nan 0.000 0.450 192 K N 1.132 121.525 120.400 -0.012 0.000 2.059 192 K HA -0.189 4.137 4.320 0.009 0.000 0.212 192 K C 1.935 178.529 176.600 -0.010 0.000 1.050 192 K CA 1.995 58.276 56.287 -0.010 0.000 0.927 192 K CB -0.637 31.858 32.500 -0.008 0.000 0.714 192 K HN 0.114 nan 8.250 nan 0.000 0.447 193 A N 0.547 123.359 122.820 -0.012 0.000 1.898 193 A HA -0.136 4.189 4.320 0.009 0.000 0.216 193 A C 1.991 179.566 177.584 -0.015 0.000 1.181 193 A CA 1.812 53.842 52.037 -0.012 0.000 0.620 193 A CB -0.459 18.532 19.000 -0.015 0.000 0.819 193 A HN 0.402 nan 8.150 nan 0.000 0.442 194 K N -0.156 120.233 120.400 -0.018 0.000 2.063 194 K HA -0.127 4.199 4.320 0.009 0.000 0.208 194 K C 2.293 178.882 176.600 -0.019 0.000 1.048 194 K CA 1.220 57.495 56.287 -0.020 0.000 0.928 194 K CB -0.339 32.148 32.500 -0.021 0.000 0.713 194 K HN 0.455 nan 8.250 nan 0.000 0.442 195 A N 1.540 124.350 122.820 -0.017 0.000 1.855 195 A HA -0.180 4.145 4.320 0.009 0.000 0.215 195 A C 2.263 179.839 177.584 -0.014 0.000 1.191 195 A CA 2.126 54.153 52.037 -0.016 0.000 0.613 195 A CB -0.747 18.245 19.000 -0.013 0.000 0.829 195 A HN 0.404 nan 8.150 nan 0.000 0.442 196 S N -0.477 115.217 115.700 -0.010 0.000 2.399 196 S HA -0.079 4.397 4.470 0.009 0.000 0.231 196 S C 1.847 176.444 174.600 -0.004 0.000 1.022 196 S CA 1.306 59.503 58.200 -0.005 0.000 0.983 196 S CB -0.431 62.767 63.200 -0.002 0.000 0.803 196 S HN 0.275 nan 8.310 nan 0.000 0.480 197 L N 1.804 123.023 121.223 -0.007 0.000 2.044 197 L HA 0.145 4.491 4.340 0.009 0.000 0.205 197 L C 3.020 179.884 176.870 -0.010 0.000 1.075 197 L CA 1.934 56.771 54.840 -0.004 0.000 0.747 197 L CB -1.839 40.217 42.059 -0.006 0.000 0.903 197 L HN 0.475 nan 8.230 nan 0.000 0.435 198 A N -0.358 122.450 122.820 -0.021 0.000 1.972 198 A HA -0.148 4.178 4.320 0.009 0.000 0.219 198 A C 2.366 179.932 177.584 -0.029 0.000 1.169 198 A CA 1.594 53.610 52.037 -0.035 0.000 0.635 198 A CB -0.597 18.377 19.000 -0.044 0.000 0.810 198 A HN 0.449 nan 8.150 nan 0.000 0.446 199 A N -0.893 121.916 122.820 -0.018 0.000 2.121 199 A HA -0.137 4.188 4.320 0.009 0.000 0.218 199 A C 1.955 179.538 177.584 -0.002 0.000 1.154 199 A CA 1.356 53.387 52.037 -0.010 0.000 0.679 199 A CB -0.408 18.589 19.000 -0.006 0.000 0.795 199 A HN 0.685 nan 8.150 nan 0.000 0.458 200 Q N -0.446 119.354 119.800 0.000 0.000 2.432 200 Q HA 0.080 4.425 4.340 0.009 0.000 0.205 200 Q C -0.234 175.773 176.000 0.013 0.000 0.945 200 Q CA 0.057 55.866 55.803 0.011 0.000 0.924 200 Q CB 0.137 28.884 28.738 0.016 0.000 1.016 200 Q HN 0.440 nan 8.270 nan 0.000 0.503 201 V N 2.928 122.841 119.914 -0.001 0.000 2.439 201 V HA -0.000 4.125 4.120 0.009 0.000 0.271 201 V C -1.584 174.518 176.094 0.013 0.000 1.040 201 V CA -0.777 61.521 62.300 -0.004 0.000 1.002 201 V CB 0.666 32.462 31.823 -0.045 0.000 1.000 201 V HN 0.091 nan 8.190 nan 0.000 0.477 202 P HA -0.051 nan 4.420 nan 0.000 0.211 202 P C -0.165 177.235 177.300 0.167 0.000 1.179 202 P CA 1.197 64.352 63.100 0.090 0.000 0.910 202 P CB 0.237 31.992 31.700 0.093 0.000 0.785 203 F N -2.428 117.516 119.950 -0.010 0.000 2.639 203 F HA 0.394 4.926 4.527 0.010 0.000 0.320 203 F C -3.014 172.777 175.800 -0.015 0.000 1.128 203 F CA -2.474 55.518 58.000 -0.013 0.000 1.037 203 F CB 1.259 40.254 39.000 -0.008 0.000 1.288 203 F HN -0.249 nan 8.300 nan 0.000 0.463 204 P HA 0.219 nan 4.420 nan 0.000 0.271 204 P C -2.567 174.448 177.300 -0.475 0.000 1.216 204 P CA -1.097 61.319 63.100 -1.139 0.000 0.771 204 P CB 0.327 31.539 31.700 -0.814 0.000 0.864 205 P HA 0.092 nan 4.420 nan 0.000 0.230 205 P C -0.483 176.725 177.300 -0.153 0.000 1.791 205 P CA 0.210 63.219 63.100 -0.151 0.000 1.020 205 P CB -0.089 31.575 31.700 -0.060 0.000 1.977 206 R N 0.049 120.439 120.500 -0.182 0.000 2.764 206 R HA 0.463 4.809 4.340 0.009 0.000 0.276 206 R C -1.067 175.113 176.300 -0.200 0.000 1.021 206 R CA -1.148 54.853 56.100 -0.165 0.000 0.870 206 R CB 0.219 30.415 30.300 -0.173 0.000 1.293 206 R HN -0.103 nan 8.270 nan 0.000 0.469 207 L N 1.200 122.310 121.223 -0.189 0.000 2.439 207 L HA 0.369 4.714 4.340 0.009 0.000 0.269 207 L C 1.085 177.713 176.870 -0.403 0.000 1.179 207 L CA 0.070 54.758 54.840 -0.253 0.000 0.828 207 L CB 0.666 42.629 42.059 -0.159 0.000 1.106 207 L HN 0.872 nan 8.230 nan 0.000 0.467 208 G N 2.049 110.357 108.800 -0.820 0.000 2.544 208 G HA2 0.293 4.259 3.960 0.009 0.000 0.242 208 G HA3 0.293 4.259 3.960 0.009 0.000 0.242 208 G C -0.271 174.324 174.900 -0.509 0.000 1.247 208 G CA -0.574 43.842 45.100 -1.141 0.000 0.840 208 G HN 0.602 nan 8.290 nan 0.000 0.578 209 R N 2.182 122.620 120.500 -0.103 0.000 2.349 209 R HA 0.231 4.577 4.340 0.009 0.000 0.299 209 R C -1.659 174.852 176.300 0.352 0.000 1.027 209 R CA -1.544 54.622 56.100 0.110 0.000 0.958 209 R CB 1.628 31.966 30.300 0.063 0.000 1.047 209 R HN 0.269 nan 8.270 nan 0.000 0.468 210 P HA -0.200 nan 4.420 nan 0.000 0.216 210 P C 0.236 177.685 177.300 0.248 0.000 1.150 210 P CA 1.284 64.538 63.100 0.257 0.000 0.843 210 P CB 0.323 32.109 31.700 0.143 0.000 0.787 211 E N -0.400 119.913 120.200 0.188 0.000 2.204 211 E HA -0.179 4.177 4.350 0.009 0.000 0.195 211 E C 1.807 178.504 176.600 0.161 0.000 0.990 211 E CA 0.993 57.482 56.400 0.147 0.000 0.821 211 E CB -0.588 29.172 29.700 0.101 0.000 0.750 211 E HN 0.457 nan 8.360 nan 0.000 0.477 212 E N -0.553 119.782 120.200 0.224 0.000 2.152 212 E HA -0.170 4.185 4.350 0.009 0.000 0.192 212 E C 1.630 178.371 176.600 0.235 0.000 0.983 212 E CA 0.737 57.270 56.400 0.222 0.000 0.818 212 E CB -0.127 29.726 29.700 0.254 0.000 0.758 212 E HN 0.389 nan 8.360 nan 0.000 0.467 213 Y N 1.255 121.632 120.300 0.128 0.000 2.220 213 Y HA -0.125 4.429 4.550 0.008 0.000 0.291 213 Y C 2.248 178.142 175.900 -0.010 0.000 1.129 213 Y CA 1.349 59.427 58.100 -0.035 0.000 1.161 213 Y CB -0.255 38.043 38.460 -0.270 0.000 0.997 213 Y HN -0.025 nan 8.280 nan 0.000 0.522 214 A N 0.989 123.846 122.820 0.062 0.000 1.902 214 A HA -0.148 4.178 4.320 0.009 0.000 0.217 214 A C 2.406 179.947 177.584 -0.071 0.000 1.181 214 A CA 1.931 53.944 52.037 -0.041 0.000 0.623 214 A CB -1.532 17.514 19.000 0.076 0.000 0.818 214 A HN 0.660 nan 8.150 nan 0.000 0.443 215 A N -0.546 122.272 122.820 -0.003 0.000 1.902 215 A HA -0.044 4.282 4.320 0.009 0.000 0.217 215 A C 2.133 179.718 177.584 0.003 0.000 1.181 215 A CA 1.769 53.816 52.037 0.016 0.000 0.623 215 A CB -0.584 18.442 19.000 0.042 0.000 0.818 215 A HN 0.721 nan 8.150 nan 0.000 0.443 216 L N -0.126 121.073 121.223 -0.040 0.000 2.056 216 L HA -0.076 4.270 4.340 0.009 0.000 0.207 216 L C 2.359 179.181 176.870 -0.079 0.000 1.078 216 L CA 1.798 56.620 54.840 -0.029 0.000 0.749 216 L CB -0.572 41.456 42.059 -0.052 0.000 0.901 216 L HN 0.139 nan 8.230 nan 0.000 0.433 217 V N -0.462 119.307 119.914 -0.243 0.000 2.287 217 V HA -0.300 3.825 4.120 0.009 0.000 0.248 217 V C 2.567 178.593 176.094 -0.113 0.000 1.053 217 V CA 1.864 64.016 62.300 -0.247 0.000 1.027 217 V CB -0.611 30.979 31.823 -0.389 0.000 0.646 217 V HN 0.383 nan 8.190 nan 0.000 0.447 218 L N -0.592 120.592 121.223 -0.066 0.000 2.141 218 L HA -0.161 4.185 4.340 0.009 0.000 0.209 218 L C 2.424 179.316 176.870 0.037 0.000 1.094 218 L CA 1.998 56.835 54.840 -0.004 0.000 0.763 218 L CB -0.926 41.149 42.059 0.026 0.000 0.908 218 L HN 0.485 nan 8.230 nan 0.000 0.437 219 H N -0.614 118.446 119.070 -0.018 0.000 2.357 219 H HA -0.098 4.463 4.556 0.009 0.000 0.301 219 H C 2.170 177.502 175.328 0.007 0.000 1.082 219 H CA 1.701 57.750 56.048 0.002 0.000 1.342 219 H CB -0.039 29.722 29.762 -0.001 0.000 1.389 219 H HN 0.267 nan 8.280 nan 0.000 0.511 220 I N -0.005 120.507 120.570 -0.097 0.000 2.208 220 I HA -0.288 3.887 4.170 0.009 0.000 0.245 220 I C 2.167 178.222 176.117 -0.104 0.000 1.097 220 I CA 1.153 62.380 61.300 -0.121 0.000 1.363 220 I CB -0.262 37.701 38.000 -0.061 0.000 1.051 220 I HN 0.279 nan 8.210 nan 0.000 0.413 221 L N 0.065 121.262 121.223 -0.042 0.000 2.131 221 L HA -0.199 4.146 4.340 0.009 0.000 0.210 221 L C 2.090 179.007 176.870 0.079 0.000 1.092 221 L CA 1.413 56.294 54.840 0.070 0.000 0.759 221 L CB -0.495 41.639 42.059 0.126 0.000 0.903 221 L HN 0.289 nan 8.230 nan 0.000 0.435 222 E N -0.768 119.412 120.200 -0.035 0.000 2.478 222 E HA -0.015 4.341 4.350 0.009 0.000 0.194 222 E C 0.309 176.835 176.600 -0.124 0.000 1.045 222 E CA -0.132 56.238 56.400 -0.050 0.000 0.868 222 E CB 0.232 29.913 29.700 -0.031 0.000 0.885 222 E HN 0.200 nan 8.360 nan 0.000 0.505 223 N N 0.801 119.366 118.700 -0.225 0.000 2.626 223 N HA 0.127 4.872 4.740 0.009 0.000 0.242 223 N C -2.261 173.201 175.510 -0.080 0.000 1.005 223 N CA -2.171 50.761 53.050 -0.196 0.000 0.905 223 N CB 1.376 39.633 38.487 -0.384 0.000 1.128 223 N HN -0.212 nan 8.380 nan 0.000 0.512 224 P HA -0.086 nan 4.420 nan 0.000 0.217 224 P C 1.452 178.754 177.300 0.002 0.000 1.148 224 P CA 1.061 64.164 63.100 0.006 0.000 0.828 224 P CB 0.303 32.016 31.700 0.022 0.000 0.783 225 M N -1.784 117.816 119.600 0.000 0.000 2.557 225 M HA 0.018 4.504 4.480 0.009 0.000 0.259 225 M C 0.657 176.963 176.300 0.010 0.000 1.086 225 M CA 0.491 55.797 55.300 0.010 0.000 1.096 225 M CB -0.968 31.643 32.600 0.018 0.000 1.424 225 M HN -0.017 nan 8.290 nan 0.000 0.488 226 L N 1.632 122.854 121.223 -0.002 0.000 2.325 226 L HA 0.168 4.514 4.340 0.009 0.000 0.284 226 L C -0.107 176.763 176.870 0.001 0.000 1.089 226 L CA -0.164 54.679 54.840 0.005 0.000 0.836 226 L CB 0.000 42.056 42.059 -0.005 0.000 1.184 226 L HN 0.149 nan 8.230 nan 0.000 0.444 227 N N 1.489 120.195 118.700 0.010 0.000 2.555 227 N HA 0.355 5.101 4.740 0.009 0.000 0.265 227 N C 0.216 175.737 175.510 0.019 0.000 1.135 227 N CA 0.351 53.407 53.050 0.010 0.000 0.925 227 N CB 1.965 40.457 38.487 0.009 0.000 1.662 227 N HN 0.544 nan 8.380 nan 0.000 0.489 228 G N 1.072 109.885 108.800 0.020 0.000 2.203 228 G HA2 -0.278 3.687 3.960 0.009 0.000 0.263 228 G HA3 -0.278 3.687 3.960 0.009 0.000 0.263 228 G C -0.018 174.903 174.900 0.036 0.000 1.012 228 G CA 1.216 46.334 45.100 0.029 0.000 0.749 228 G HN 0.804 nan 8.290 nan 0.000 0.512 229 E N -0.806 119.416 120.200 0.036 0.000 2.263 229 E HA 0.688 5.043 4.350 0.009 0.000 0.264 229 E C -0.375 176.261 176.600 0.059 0.000 0.923 229 E CA -0.869 55.558 56.400 0.045 0.000 0.802 229 E CB 2.029 31.751 29.700 0.038 0.000 1.228 229 E HN 0.335 nan 8.360 nan 0.000 0.417 230 V N 3.370 123.333 119.914 0.081 0.000 2.384 230 V HA 0.380 4.506 4.120 0.009 0.000 0.287 230 V C -0.721 175.431 176.094 0.097 0.000 1.020 230 V CA -0.857 61.513 62.300 0.116 0.000 0.850 230 V CB 1.521 33.472 31.823 0.214 0.000 0.987 230 V HN 0.585 nan 8.190 nan 0.000 0.436 231 V N 6.261 126.229 119.914 0.091 0.000 2.347 231 V HA 0.431 4.556 4.120 0.009 0.000 0.280 231 V C 0.435 176.592 176.094 0.105 0.000 1.021 231 V CA -0.778 61.569 62.300 0.078 0.000 0.847 231 V CB 1.251 33.113 31.823 0.066 0.000 0.990 231 V HN 0.781 nan 8.190 nan 0.000 0.444 232 R N 3.969 124.525 120.500 0.093 0.000 2.347 232 R HA 0.416 4.761 4.340 0.009 0.000 0.304 232 R C -0.709 175.671 176.300 0.133 0.000 1.072 232 R CA -0.557 55.617 56.100 0.123 0.000 0.980 232 R CB 0.778 31.121 30.300 0.072 0.000 0.986 232 R HN 0.486 nan 8.270 nan 0.000 0.448 233 L N 4.592 125.927 121.223 0.187 0.000 2.408 233 L HA 0.264 4.609 4.340 0.009 0.000 0.257 233 L C -0.843 176.212 176.870 0.309 0.000 1.053 233 L CA -0.006 54.976 54.840 0.235 0.000 0.922 233 L CB 0.818 43.037 42.059 0.268 0.000 1.261 233 L HN 0.688 nan 8.230 nan 0.000 0.458 234 D N 0.959 121.480 120.400 0.203 0.000 2.563 234 D HA 0.222 4.867 4.640 0.009 0.000 0.256 234 D C 1.032 177.379 176.300 0.079 0.000 1.400 234 D CA 0.260 54.358 54.000 0.163 0.000 0.800 234 D CB -0.048 40.847 40.800 0.159 0.000 1.145 234 D HN 0.520 nan 8.370 nan 0.000 0.501 235 G N 0.748 109.589 108.800 0.068 0.000 2.258 235 G HA2 -0.018 3.947 3.960 0.009 0.000 0.274 235 G HA3 -0.018 3.947 3.960 0.009 0.000 0.274 235 G C 1.114 176.058 174.900 0.074 0.000 1.021 235 G CA 0.930 46.060 45.100 0.051 0.000 0.798 235 G HN 1.496 nan 8.290 nan 0.000 0.507 236 A N -3.166 119.699 122.820 0.075 0.000 2.952 236 A HA -0.101 4.225 4.320 0.009 0.000 0.252 236 A C 0.975 178.593 177.584 0.056 0.000 1.323 236 A CA 1.686 53.762 52.037 0.064 0.000 0.957 236 A CB -1.779 17.263 19.000 0.070 0.000 1.130 236 A HN 2.239 nan 8.150 nan 0.000 0.799 237 L N 0.708 121.967 121.223 0.059 0.000 2.456 237 L HA 0.577 4.922 4.340 0.009 0.000 0.272 237 L C 0.395 177.304 176.870 0.066 0.000 1.189 237 L CA 0.562 55.436 54.840 0.057 0.000 0.846 237 L CB 0.291 42.385 42.059 0.059 0.000 1.111 237 L HN 0.286 nan 8.230 nan 0.000 0.475 238 R N 6.291 126.826 120.500 0.059 0.000 2.521 238 R HA 0.331 4.677 4.340 0.009 0.000 0.295 238 R C -1.028 175.310 176.300 0.063 0.000 1.183 238 R CA -0.484 55.655 56.100 0.065 0.000 0.957 238 R CB 1.146 31.476 30.300 0.049 0.000 1.171 238 R HN 0.783 nan 8.270 nan 0.000 0.494 239 M N 2.190 121.836 119.600 0.076 0.000 2.269 239 M HA 0.140 4.626 4.480 0.009 0.000 0.350 239 M C 0.936 177.271 176.300 0.057 0.000 1.429 239 M CA 0.467 55.806 55.300 0.066 0.000 1.063 239 M CB 0.620 33.266 32.600 0.077 0.000 1.841 239 M HN 0.515 nan 8.290 nan 0.000 0.455 240 A N 5.788 128.635 122.820 0.044 0.000 2.280 240 A HA 0.381 4.706 4.320 0.009 0.000 0.268 240 A C -1.656 175.951 177.584 0.039 0.000 1.111 240 A CA -1.324 50.736 52.037 0.038 0.000 0.814 240 A CB -0.365 18.653 19.000 0.030 0.000 1.093 240 A HN 0.610 nan 8.150 nan 0.000 0.498 241 P HA -0.093 nan 4.420 nan 0.000 0.216 241 P C 0.303 177.621 177.300 0.031 0.000 1.150 241 P CA 1.372 64.492 63.100 0.034 0.000 0.843 241 P CB 0.166 31.884 31.700 0.029 0.000 0.787 242 R N 0.000 120.515 120.500 0.025 0.000 2.786 242 R HA 0.000 4.346 4.340 0.009 0.000 0.208 242 R CA 0.000 56.112 56.100 0.020 0.000 0.921 242 R CB 0.000 30.309 30.300 0.016 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535