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 1exc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKPLILASQ SPRRKELLDL LQLPYSIIVS EVEEKLNRNF SPEENVQWLA DATA SEQUENCE KQKAKAVADL HPHAIVIGAD TMVcLDGEcL GKPQDQEEAA SMLRRLSGRS DATA SEQUENCE HSVITAVSIQ AENHSETFYD KTEVAFWSLS EEEIWTYIET KEPMDKAGAY DATA SEQUENCE GIQGRGALFV KKIDGDYYSV MGLPISKTMR ALRHF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 T N 0.046 114.629 114.554 0.049 0.000 3.026 2 T HA 0.305 4.656 4.350 0.001 0.000 0.245 2 T C 0.450 175.181 174.700 0.051 0.000 1.004 2 T CA 0.923 63.050 62.100 0.044 0.000 1.069 2 T CB 0.904 69.802 68.868 0.050 0.000 1.005 2 T HN 0.254 nan 8.240 nan 0.000 0.472 3 K N 2.750 123.191 120.400 0.069 0.000 2.221 3 K HA 0.501 4.822 4.320 0.001 0.000 0.258 3 K C -2.632 173.997 176.600 0.048 0.000 0.944 3 K CA -1.973 54.356 56.287 0.070 0.000 0.823 3 K CB 1.699 34.256 32.500 0.096 0.000 1.113 3 K HN 0.236 nan 8.250 nan 0.000 0.431 4 P HA 0.146 nan 4.420 nan 0.000 0.279 4 P C -1.056 176.247 177.300 0.005 0.000 1.239 4 P CA -0.673 62.442 63.100 0.026 0.000 0.789 4 P CB 0.772 32.487 31.700 0.025 0.000 0.933 5 L N 3.674 124.904 121.223 0.012 0.000 2.312 5 L HA 0.474 4.815 4.340 0.001 0.000 0.281 5 L C -0.417 176.461 176.870 0.014 0.000 1.070 5 L CA -0.463 54.370 54.840 -0.012 0.000 0.805 5 L CB 0.381 42.446 42.059 0.009 0.000 1.174 5 L HN 0.293 nan 8.230 nan 0.000 0.434 6 I N 5.159 125.700 120.570 -0.049 0.000 2.647 6 I HA 0.325 4.496 4.170 0.001 0.000 0.295 6 I C -1.312 174.763 176.117 -0.071 0.000 1.078 6 I CA -0.897 60.380 61.300 -0.038 0.000 1.048 6 I CB 2.151 40.082 38.000 -0.115 0.000 1.239 6 I HN 0.435 nan 8.210 nan 0.000 0.421 7 L N 6.113 127.327 121.223 -0.015 0.000 2.301 7 L HA 0.593 4.933 4.340 0.001 0.000 0.278 7 L C 0.404 177.246 176.870 -0.046 0.000 1.022 7 L CA -0.111 54.679 54.840 -0.083 0.000 0.854 7 L CB 1.155 43.152 42.059 -0.102 0.000 1.226 7 L HN 0.685 nan 8.230 nan 0.000 0.429 8 A N 3.586 126.360 122.820 -0.075 0.000 3.029 8 A HA 0.516 4.837 4.320 0.001 0.000 0.251 8 A C 0.388 177.938 177.584 -0.057 0.000 1.749 8 A CA 0.367 52.366 52.037 -0.063 0.000 1.386 8 A CB -0.765 18.190 19.000 -0.076 0.000 1.043 8 A HN 0.702 nan 8.150 nan 0.000 0.638 9 S N -0.468 115.210 115.700 -0.038 0.000 2.543 9 S HA 0.374 4.845 4.470 0.001 0.000 0.271 9 S C -0.243 174.350 174.600 -0.011 0.000 1.148 9 S CA -0.494 57.686 58.200 -0.033 0.000 0.914 9 S CB 1.254 64.425 63.200 -0.048 0.000 1.096 9 S HN 0.533 nan 8.310 nan 0.000 0.471 10 Q N 1.830 121.622 119.800 -0.014 0.000 2.211 10 Q HA 0.204 4.545 4.340 0.001 0.000 0.231 10 Q C -0.161 175.835 176.000 -0.006 0.000 0.865 10 Q CA -0.145 55.655 55.803 -0.005 0.000 0.997 10 Q CB 0.913 29.646 28.738 -0.009 0.000 1.101 10 Q HN 0.522 nan 8.270 nan 0.000 0.468 11 S N 1.667 117.361 115.700 -0.009 0.000 2.430 11 S HA 0.196 4.667 4.470 0.001 0.000 0.289 11 S C -1.417 173.184 174.600 0.002 0.000 1.143 11 S CA -1.699 56.495 58.200 -0.011 0.000 1.067 11 S CB 0.819 64.006 63.200 -0.022 0.000 0.964 11 S HN 0.098 nan 8.310 nan 0.000 0.485 12 P HA -0.174 nan 4.420 nan 0.000 0.216 12 P C 1.053 178.367 177.300 0.023 0.000 1.150 12 P CA 1.145 64.255 63.100 0.017 0.000 0.843 12 P CB 0.118 31.826 31.700 0.014 0.000 0.787 13 R N -0.053 120.455 120.500 0.013 0.000 2.091 13 R HA -0.063 4.278 4.340 0.001 0.000 0.238 13 R C 2.743 179.053 176.300 0.017 0.000 1.136 13 R CA 1.393 57.504 56.100 0.017 0.000 0.959 13 R CB -0.570 29.729 30.300 -0.002 0.000 0.856 13 R HN 0.190 nan 8.270 nan 0.000 0.437 14 R N 0.453 120.953 120.500 -0.000 0.000 2.115 14 R HA -0.093 4.248 4.340 0.001 0.000 0.230 14 R C 2.202 178.497 176.300 -0.009 0.000 1.111 14 R CA 1.168 57.258 56.100 -0.017 0.000 0.976 14 R CB -0.087 30.190 30.300 -0.038 0.000 0.870 14 R HN 0.172 nan 8.270 nan 0.000 0.445 15 K N 1.243 121.661 120.400 0.031 0.000 2.031 15 K HA -0.175 4.146 4.320 0.001 0.000 0.205 15 K C 1.938 178.593 176.600 0.091 0.000 1.049 15 K CA 1.362 57.705 56.287 0.093 0.000 0.939 15 K CB 0.019 32.583 32.500 0.107 0.000 0.717 15 K HN 0.076 nan 8.250 nan 0.000 0.438 16 E N 0.813 121.051 120.200 0.063 0.000 2.097 16 E HA -0.224 4.127 4.350 0.001 0.000 0.196 16 E C 2.100 178.728 176.600 0.047 0.000 1.000 16 E CA 1.414 57.850 56.400 0.061 0.000 0.804 16 E CB -0.051 29.686 29.700 0.063 0.000 0.740 16 E HN 0.358 nan 8.360 nan 0.000 0.454 17 L N 0.164 121.405 121.223 0.029 0.000 2.005 17 L HA -0.182 4.158 4.340 0.001 0.000 0.207 17 L C 2.750 179.590 176.870 -0.050 0.000 1.072 17 L CA 0.571 55.402 54.840 -0.016 0.000 0.744 17 L CB -0.467 41.586 42.059 -0.009 0.000 0.895 17 L HN 0.238 nan 8.230 nan 0.000 0.433 18 L N 0.201 121.381 121.223 -0.070 0.000 2.187 18 L HA -0.241 4.100 4.340 0.001 0.000 0.213 18 L C 1.894 178.746 176.870 -0.029 0.000 1.100 18 L CA 1.695 56.446 54.840 -0.148 0.000 0.765 18 L CB -0.655 41.167 42.059 -0.394 0.000 0.904 18 L HN 0.213 nan 8.230 nan 0.000 0.437 19 D N -0.733 119.722 120.400 0.092 0.000 2.178 19 D HA -0.184 4.457 4.640 0.001 0.000 0.201 19 D C 2.322 178.656 176.300 0.057 0.000 0.980 19 D CA 1.089 55.177 54.000 0.145 0.000 0.842 19 D CB -0.153 40.715 40.800 0.113 0.000 0.948 19 D HN 0.355 nan 8.370 nan 0.000 0.472 20 L N -0.032 121.194 121.223 0.005 0.000 2.021 20 L HA -0.240 4.101 4.340 0.001 0.000 0.215 20 L C 2.187 179.044 176.870 -0.021 0.000 1.074 20 L CA 0.644 55.467 54.840 -0.028 0.000 0.760 20 L CB -0.427 41.580 42.059 -0.088 0.000 0.889 20 L HN 0.112 nan 8.230 nan 0.000 0.433 21 L N -0.749 120.459 121.223 -0.025 0.000 2.129 21 L HA -0.224 4.117 4.340 0.001 0.000 0.212 21 L C 1.212 178.089 176.870 0.011 0.000 1.087 21 L CA 1.343 56.172 54.840 -0.018 0.000 0.757 21 L CB -0.928 41.110 42.059 -0.034 0.000 0.896 21 L HN 0.389 nan 8.230 nan 0.000 0.434 22 Q N -1.067 118.755 119.800 0.037 0.000 2.464 22 Q HA -0.153 4.187 4.340 0.001 0.000 0.286 22 Q C -1.197 174.837 176.000 0.057 0.000 1.343 22 Q CA 0.434 56.264 55.803 0.043 0.000 0.772 22 Q CB -1.144 27.607 28.738 0.022 0.000 1.160 22 Q HN 0.322 nan 8.270 nan 0.000 0.422 23 L N 1.272 122.557 121.223 0.102 0.000 2.376 23 L HA 0.585 4.926 4.340 0.001 0.000 0.275 23 L C -1.908 175.078 176.870 0.193 0.000 0.987 23 L CA -2.087 52.822 54.840 0.114 0.000 0.828 23 L CB 1.646 43.755 42.059 0.083 0.000 1.249 23 L HN 0.059 nan 8.230 nan 0.000 0.409 24 P HA 0.065 nan 4.420 nan 0.000 0.263 24 P C -1.556 175.804 177.300 0.100 0.000 1.195 24 P CA 0.418 63.536 63.100 0.030 0.000 0.762 24 P CB 0.237 31.938 31.700 0.001 0.000 0.799 25 Y N -0.325 119.953 120.300 -0.038 0.000 2.624 25 Y HA 0.597 5.147 4.550 0.001 0.000 0.334 25 Y C -0.928 174.939 175.900 -0.055 0.000 1.155 25 Y CA -1.224 56.845 58.100 -0.052 0.000 1.046 25 Y CB 0.540 38.965 38.460 -0.058 0.000 1.316 25 Y HN 0.417 nan 8.280 nan 0.000 0.457 26 S N 1.984 117.687 115.700 0.006 0.000 2.681 26 S HA 0.783 5.254 4.470 0.001 0.000 0.299 26 S C -0.875 173.762 174.600 0.063 0.000 1.113 26 S CA -0.885 57.276 58.200 -0.064 0.000 1.013 26 S CB 1.809 64.963 63.200 -0.076 0.000 1.076 26 S HN 0.679 nan 8.310 nan 0.000 0.534 27 I N 1.571 122.146 120.570 0.008 0.000 2.354 27 I HA 0.445 4.616 4.170 0.001 0.000 0.286 27 I C -1.041 175.068 176.117 -0.014 0.000 1.007 27 I CA -0.451 60.872 61.300 0.039 0.000 1.167 27 I CB 0.737 38.761 38.000 0.041 0.000 1.320 27 I HN 0.499 nan 8.210 nan 0.000 0.458 28 I N 7.543 128.095 120.570 -0.030 0.000 2.512 28 I HA 0.397 4.568 4.170 0.001 0.000 0.287 28 I C -0.573 175.528 176.117 -0.027 0.000 1.069 28 I CA -0.875 60.400 61.300 -0.041 0.000 1.056 28 I CB 2.171 40.112 38.000 -0.099 0.000 1.229 28 I HN 0.252 nan 8.210 nan 0.000 0.429 29 V N 1.838 121.744 119.914 -0.014 0.000 2.914 29 V HA 0.801 4.922 4.120 0.001 0.000 0.314 29 V C -0.488 175.601 176.094 -0.008 0.000 1.084 29 V CA -0.540 61.750 62.300 -0.017 0.000 0.963 29 V CB 1.958 33.769 31.823 -0.021 0.000 1.025 29 V HN 0.714 nan 8.190 nan 0.000 0.432 30 S N 1.687 117.377 115.700 -0.016 0.000 2.779 30 S HA 0.380 4.851 4.470 0.001 0.000 0.293 30 S C -0.448 174.135 174.600 -0.028 0.000 1.150 30 S CA -0.491 57.700 58.200 -0.015 0.000 1.057 30 S CB 0.925 64.120 63.200 -0.009 0.000 1.021 30 S HN 1.133 nan 8.310 nan 0.000 0.485 31 E N 2.653 122.839 120.200 -0.023 0.000 2.508 31 E HA 0.230 4.581 4.350 0.001 0.000 0.266 31 E C -0.231 176.349 176.600 -0.033 0.000 1.010 31 E CA 0.275 56.660 56.400 -0.026 0.000 0.955 31 E CB 0.487 30.178 29.700 -0.015 0.000 0.946 31 E HN 0.553 nan 8.360 nan 0.000 0.454 32 V N 0.640 120.531 119.914 -0.038 0.000 3.087 32 V HA 0.400 4.520 4.120 0.001 0.000 0.306 32 V C -0.776 175.307 176.094 -0.020 0.000 1.187 32 V CA -1.231 61.042 62.300 -0.046 0.000 0.999 32 V CB 1.711 33.474 31.823 -0.100 0.000 1.049 32 V HN 0.740 nan 8.190 nan 0.000 0.431 33 E N 1.726 121.932 120.200 0.010 0.000 2.415 33 E HA 0.072 4.423 4.350 0.001 0.000 0.260 33 E C 0.502 177.155 176.600 0.089 0.000 1.016 33 E CA 0.747 57.180 56.400 0.054 0.000 0.924 33 E CB 0.840 30.593 29.700 0.089 0.000 0.961 33 E HN 0.877 nan 8.360 nan 0.000 0.459 34 E N 4.603 124.846 120.200 0.072 0.000 2.296 34 E HA -0.015 4.335 4.350 0.001 0.000 0.196 34 E C -0.329 176.340 176.600 0.116 0.000 1.143 34 E CA -0.167 56.287 56.400 0.090 0.000 1.145 34 E CB 0.017 29.742 29.700 0.041 0.000 1.215 34 E HN 0.348 nan 8.360 nan 0.000 0.447 35 K N 1.072 121.560 120.400 0.146 0.000 2.451 35 K HA 0.084 4.405 4.320 0.001 0.000 0.280 35 K C -0.645 175.972 176.600 0.029 0.000 1.020 35 K CA 0.202 56.533 56.287 0.073 0.000 1.008 35 K CB 0.434 32.965 32.500 0.051 0.000 0.917 35 K HN 0.216 nan 8.250 nan 0.000 0.478 36 L N 4.414 125.622 121.223 -0.025 0.000 2.343 36 L HA 0.260 4.601 4.340 0.001 0.000 0.278 36 L C -0.130 176.691 176.870 -0.083 0.000 0.996 36 L CA -1.032 53.767 54.840 -0.068 0.000 0.831 36 L CB 1.526 43.578 42.059 -0.012 0.000 1.232 36 L HN 0.645 nan 8.230 nan 0.000 0.413 37 N N 2.634 121.246 118.700 -0.147 0.000 2.497 37 N HA 0.131 4.871 4.740 0.001 0.000 0.271 37 N C 0.944 176.526 175.510 0.121 0.000 1.142 37 N CA -0.080 52.978 53.050 0.014 0.000 0.965 37 N CB 1.485 40.052 38.487 0.134 0.000 1.077 37 N HN 0.522 nan 8.380 nan 0.000 0.462 38 R N 2.416 122.961 120.500 0.076 0.000 2.073 38 R HA -0.103 4.238 4.340 0.001 0.000 0.234 38 R C 0.158 176.482 176.300 0.040 0.000 1.134 38 R CA 1.132 57.259 56.100 0.045 0.000 0.952 38 R CB -0.466 29.841 30.300 0.011 0.000 0.850 38 R HN 0.754 nan 8.270 nan 0.000 0.433 39 N N -0.165 118.535 118.700 -0.001 0.000 3.178 39 N HA 0.073 4.813 4.740 0.001 0.000 0.300 39 N C -1.151 174.151 175.510 -0.347 0.000 1.242 39 N CA 0.010 52.971 53.050 -0.148 0.000 1.192 39 N CB -0.026 38.336 38.487 -0.209 0.000 1.463 39 N HN -0.099 nan 8.380 nan 0.000 0.539 40 F N 0.092 119.999 119.950 -0.072 0.000 2.672 40 F HA 0.186 4.713 4.527 0.000 0.000 0.311 40 F C 0.081 175.842 175.800 -0.064 0.000 1.113 40 F CA -1.091 56.862 58.000 -0.077 0.000 0.996 40 F CB 1.695 40.626 39.000 -0.115 0.000 1.286 40 F HN 0.194 nan 8.300 nan 0.000 0.441 41 S N 2.906 118.695 115.700 0.149 0.000 2.614 41 S HA 0.407 4.877 4.470 0.001 0.000 0.265 41 S C -1.958 172.659 174.600 0.028 0.000 1.303 41 S CA -0.915 57.317 58.200 0.053 0.000 1.000 41 S CB 1.441 64.653 63.200 0.020 0.000 0.935 41 S HN 0.438 nan 8.310 nan 0.000 0.551 42 P HA -0.088 nan 4.420 nan 0.000 0.216 42 P C 0.958 178.187 177.300 -0.118 0.000 1.153 42 P CA 1.292 64.358 63.100 -0.057 0.000 0.848 42 P CB -0.073 31.586 31.700 -0.067 0.000 0.787 43 E N 0.278 120.345 120.200 -0.221 0.000 2.118 43 E HA -0.202 4.149 4.350 0.001 0.000 0.195 43 E C 2.163 178.673 176.600 -0.151 0.000 0.992 43 E CA 1.284 57.424 56.400 -0.433 0.000 0.804 43 E CB -0.634 28.662 29.700 -0.673 0.000 0.741 43 E HN 0.399 nan 8.360 nan 0.000 0.458 44 E N 0.049 120.236 120.200 -0.022 0.000 2.031 44 E HA -0.157 4.194 4.350 0.001 0.000 0.193 44 E C 1.738 178.370 176.600 0.053 0.000 0.994 44 E CA 1.149 57.590 56.400 0.069 0.000 0.800 44 E CB 0.080 29.875 29.700 0.157 0.000 0.752 44 E HN 0.184 nan 8.360 nan 0.000 0.447 45 N N 0.213 118.920 118.700 0.011 0.000 2.080 45 N HA -0.153 4.588 4.740 0.001 0.000 0.189 45 N C 1.901 177.466 175.510 0.092 0.000 1.036 45 N CA 0.883 53.955 53.050 0.036 0.000 0.846 45 N CB -0.752 37.729 38.487 -0.009 0.000 1.015 45 N HN 0.044 nan 8.380 nan 0.000 0.423 46 V N 1.707 121.632 119.914 0.017 0.000 2.453 46 V HA -0.263 3.858 4.120 0.001 0.000 0.252 46 V C 2.137 178.240 176.094 0.016 0.000 1.068 46 V CA 1.813 64.114 62.300 0.001 0.000 1.070 46 V CB -0.276 31.520 31.823 -0.045 0.000 0.664 46 V HN 0.349 nan 8.190 nan 0.000 0.461 47 Q N -2.098 117.731 119.800 0.048 0.000 2.137 47 Q HA -0.215 4.126 4.340 0.001 0.000 0.198 47 Q C 1.937 177.973 176.000 0.059 0.000 0.960 47 Q CA 1.890 57.729 55.803 0.060 0.000 0.847 47 Q CB -0.207 28.609 28.738 0.129 0.000 0.915 47 Q HN 0.860 nan 8.270 nan 0.000 0.448 48 W N 1.041 122.295 121.300 -0.077 0.000 2.388 48 W HA -0.118 4.542 4.660 0.000 0.000 0.294 48 W C 1.517 177.981 176.519 -0.093 0.000 1.212 48 W CA 1.032 58.318 57.345 -0.099 0.000 1.271 48 W CB -0.139 29.222 29.460 -0.165 0.000 1.126 48 W HN 0.037 nan 8.180 nan 0.000 0.535 49 L N 0.287 121.499 121.223 -0.018 0.000 2.027 49 L HA -0.149 4.191 4.340 0.001 0.000 0.206 49 L C 2.696 179.426 176.870 -0.233 0.000 1.074 49 L CA 1.601 56.345 54.840 -0.162 0.000 0.745 49 L CB -1.110 40.949 42.059 -0.001 0.000 0.898 49 L HN 0.037 nan 8.230 nan 0.000 0.433 50 A N -0.586 122.138 122.820 -0.161 0.000 2.070 50 A HA -0.252 4.069 4.320 0.001 0.000 0.220 50 A C 2.309 179.769 177.584 -0.207 0.000 1.159 50 A CA 1.826 53.762 52.037 -0.170 0.000 0.656 50 A CB -0.392 18.513 19.000 -0.157 0.000 0.800 50 A HN 0.358 nan 8.150 nan 0.000 0.453 51 K N -0.954 119.295 120.400 -0.252 0.000 2.044 51 K HA -0.127 4.194 4.320 0.001 0.000 0.204 51 K C 2.207 178.608 176.600 -0.332 0.000 1.049 51 K CA 1.126 57.253 56.287 -0.266 0.000 0.945 51 K CB -0.144 32.190 32.500 -0.278 0.000 0.724 51 K HN 0.368 nan 8.250 nan 0.000 0.440 52 Q N 1.162 120.655 119.800 -0.512 0.000 2.030 52 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 52 Q C 1.969 177.796 176.000 -0.288 0.000 0.986 52 Q CA 1.661 57.167 55.803 -0.494 0.000 0.843 52 Q CB -0.235 28.063 28.738 -0.733 0.000 0.904 52 Q HN 0.321 nan 8.270 nan 0.000 0.420 53 K N 0.550 120.802 120.400 -0.247 0.000 2.044 53 K HA -0.151 4.170 4.320 0.001 0.000 0.210 53 K C 2.096 178.614 176.600 -0.135 0.000 1.049 53 K CA 1.528 57.717 56.287 -0.163 0.000 0.927 53 K CB -0.267 32.148 32.500 -0.142 0.000 0.713 53 K HN 0.189 nan 8.250 nan 0.000 0.443 54 A N 1.516 124.248 122.820 -0.147 0.000 1.930 54 A HA -0.158 4.163 4.320 0.001 0.000 0.217 54 A C 1.884 179.407 177.584 -0.101 0.000 1.175 54 A CA 1.389 53.353 52.037 -0.121 0.000 0.627 54 A CB -0.206 18.715 19.000 -0.131 0.000 0.815 54 A HN 0.189 nan 8.150 nan 0.000 0.443 55 K N -0.250 120.079 120.400 -0.120 0.000 2.025 55 K HA 0.019 4.340 4.320 0.001 0.000 0.207 55 K C 2.310 178.867 176.600 -0.072 0.000 1.049 55 K CA 0.991 57.221 56.287 -0.095 0.000 0.933 55 K CB -0.329 32.101 32.500 -0.116 0.000 0.714 55 K HN 0.400 nan 8.250 nan 0.000 0.438 56 A N 0.943 123.712 122.820 -0.085 0.000 1.948 56 A HA -0.161 4.160 4.320 0.001 0.000 0.220 56 A C 2.302 179.872 177.584 -0.024 0.000 1.177 56 A CA 1.667 53.669 52.037 -0.059 0.000 0.636 56 A CB -0.597 18.362 19.000 -0.069 0.000 0.815 56 A HN 0.103 nan 8.150 nan 0.000 0.449 57 V N -0.922 118.984 119.914 -0.014 0.000 2.535 57 V HA -0.052 4.068 4.120 0.001 0.000 0.246 57 V C 2.933 179.080 176.094 0.089 0.000 1.045 57 V CA 1.431 63.759 62.300 0.048 0.000 1.058 57 V CB -0.724 31.106 31.823 0.012 0.000 0.689 57 V HN 0.595 nan 8.190 nan 0.000 0.461 58 A N -0.247 122.585 122.820 0.020 0.000 2.015 58 A HA -0.217 4.104 4.320 0.001 0.000 0.219 58 A C 1.860 179.444 177.584 0.000 0.000 1.163 58 A CA 1.779 53.828 52.037 0.020 0.000 0.646 58 A CB -0.478 18.510 19.000 -0.020 0.000 0.806 58 A HN 0.513 nan 8.150 nan 0.000 0.448 59 D N -0.190 120.198 120.400 -0.021 0.000 2.264 59 D HA -0.042 4.599 4.640 0.001 0.000 0.208 59 D C 1.525 177.781 176.300 -0.073 0.000 0.966 59 D CA 0.814 54.786 54.000 -0.045 0.000 0.864 59 D CB -0.081 40.693 40.800 -0.043 0.000 0.933 59 D HN 0.493 nan 8.370 nan 0.000 0.499 60 L N -0.592 120.589 121.223 -0.070 0.000 2.585 60 L HA 0.094 4.435 4.340 0.001 0.000 0.226 60 L C 0.374 176.899 176.870 -0.576 0.000 1.113 60 L CA 0.433 55.136 54.840 -0.228 0.000 0.876 60 L CB 0.276 42.254 42.059 -0.135 0.000 1.072 60 L HN 0.037 nan 8.230 nan 0.000 0.468 61 H N -1.494 117.556 119.070 -0.033 0.000 2.695 61 H HA 0.178 4.735 4.556 0.001 0.000 0.222 61 H C -1.975 173.326 175.328 -0.046 0.000 1.412 61 H CA -1.177 54.859 56.048 -0.020 0.000 1.347 61 H CB 0.835 30.593 29.762 -0.007 0.000 1.858 61 H HN -0.090 nan 8.280 nan 0.000 0.519 62 P HA -0.210 nan 4.420 nan 0.000 0.218 62 P C 1.104 178.287 177.300 -0.195 0.000 1.154 62 P CA 1.539 64.529 63.100 -0.183 0.000 0.872 62 P CB 0.193 31.691 31.700 -0.337 0.000 0.790 63 H N -1.765 117.338 119.070 0.055 0.000 2.555 63 H HA 0.486 5.042 4.556 -0.000 0.000 0.283 63 H C 0.710 176.074 175.328 0.060 0.000 1.037 63 H CA -0.017 56.065 56.048 0.057 0.000 1.169 63 H CB -0.294 29.498 29.762 0.049 0.000 1.375 63 H HN 0.100 nan 8.280 nan 0.000 0.582 64 A N 0.659 123.555 122.820 0.127 0.000 2.346 64 A HA 0.647 4.967 4.320 0.001 0.000 0.313 64 A C -0.206 177.384 177.584 0.008 0.000 1.140 64 A CA -0.677 51.404 52.037 0.074 0.000 0.826 64 A CB 1.336 20.378 19.000 0.069 0.000 1.332 64 A HN 0.185 nan 8.150 nan 0.000 0.457 65 I N 0.920 121.454 120.570 -0.060 0.000 2.354 65 I HA 0.456 4.626 4.170 0.001 0.000 0.292 65 I C -0.989 175.027 176.117 -0.169 0.000 0.989 65 I CA -0.679 60.512 61.300 -0.181 0.000 1.188 65 I CB 1.723 39.528 38.000 -0.324 0.000 1.342 65 I HN 0.249 nan 8.210 nan 0.000 0.457 66 V N 7.240 127.053 119.914 -0.169 0.000 2.531 66 V HA 0.446 4.567 4.120 0.001 0.000 0.301 66 V C -0.095 175.899 176.094 -0.166 0.000 1.034 66 V CA -0.546 61.668 62.300 -0.143 0.000 0.865 66 V CB 2.106 33.873 31.823 -0.094 0.000 0.995 66 V HN 0.479 nan 8.190 nan 0.000 0.424 67 I N 4.143 124.613 120.570 -0.168 0.000 2.307 67 I HA 0.560 4.730 4.170 0.001 0.000 0.289 67 I C 0.920 176.947 176.117 -0.149 0.000 1.021 67 I CA 0.044 61.242 61.300 -0.170 0.000 1.224 67 I CB 1.260 39.147 38.000 -0.189 0.000 1.376 67 I HN 0.744 nan 8.210 nan 0.000 0.470 68 G N 4.511 113.220 108.800 -0.151 0.000 2.410 68 G HA2 0.836 4.797 3.960 0.001 0.000 0.330 68 G HA3 0.836 4.797 3.960 0.001 0.000 0.330 68 G C -0.994 173.812 174.900 -0.157 0.000 1.142 68 G CA -0.416 44.597 45.100 -0.145 0.000 0.902 68 G HN 0.768 nan 8.290 nan 0.000 0.491 69 A N 0.572 123.310 122.820 -0.137 0.000 2.612 69 A HA 0.767 5.087 4.320 0.001 0.000 0.293 69 A C -1.613 175.909 177.584 -0.102 0.000 1.075 69 A CA -0.555 51.402 52.037 -0.133 0.000 0.680 69 A CB 2.142 21.069 19.000 -0.122 0.000 1.279 69 A HN 0.835 nan 8.150 nan 0.000 0.411 70 D N -0.807 119.539 120.400 -0.090 0.000 2.769 70 D HA 0.612 5.253 4.640 0.001 0.000 0.219 70 D C -1.046 175.226 176.300 -0.048 0.000 1.245 70 D CA 0.139 54.101 54.000 -0.063 0.000 0.801 70 D CB 1.838 42.603 40.800 -0.058 0.000 1.598 70 D HN 0.480 nan 8.370 nan 0.000 0.485 71 T N 3.025 117.556 114.554 -0.038 0.000 2.887 71 T HA 0.664 5.015 4.350 0.001 0.000 0.288 71 T C -0.539 174.150 174.700 -0.020 0.000 1.021 71 T CA -0.607 61.476 62.100 -0.028 0.000 1.000 71 T CB 1.263 70.109 68.868 -0.037 0.000 1.034 71 T HN 0.308 nan 8.240 nan 0.000 0.467 72 M N 2.021 121.616 119.600 -0.009 0.000 2.518 72 M HA 0.526 5.007 4.480 0.001 0.000 0.300 72 M C -1.244 175.072 176.300 0.027 0.000 1.175 72 M CA -1.050 54.250 55.300 -0.000 0.000 0.890 72 M CB 2.700 35.293 32.600 -0.011 0.000 1.710 72 M HN 0.212 nan 8.290 nan 0.000 0.453 73 V N 2.088 122.028 119.914 0.044 0.000 2.347 73 V HA 0.452 4.573 4.120 0.001 0.000 0.280 73 V C -0.898 175.231 176.094 0.057 0.000 1.021 73 V CA -0.306 62.055 62.300 0.100 0.000 0.847 73 V CB 1.220 33.116 31.823 0.121 0.000 0.990 73 V HN 0.982 nan 8.190 nan 0.000 0.444 74 c N 6.406 125.047 118.600 0.069 0.000 2.626 74 c HA 0.818 5.389 4.570 0.001 0.000 0.310 74 c C -0.402 173.710 174.090 0.038 0.000 1.191 74 c CA -1.090 55.256 56.329 0.028 0.000 1.517 74 c CB 1.131 43.644 42.510 0.005 0.000 2.102 74 c HN 0.893 nan 8.230 nan 0.000 0.479 75 L N -0.586 120.640 121.223 0.006 0.000 2.493 75 L HA 0.690 5.031 4.340 0.001 0.000 0.265 75 L C -1.010 175.853 176.870 -0.012 0.000 0.954 75 L CA -0.370 54.470 54.840 0.001 0.000 0.844 75 L CB 1.782 43.830 42.059 -0.019 0.000 1.302 75 L HN 0.679 nan 8.230 nan 0.000 0.405 76 D N 2.774 123.168 120.400 -0.010 0.000 2.723 76 D HA -0.152 4.489 4.640 0.001 0.000 0.236 76 D C 1.242 177.535 176.300 -0.012 0.000 1.138 76 D CA 1.991 55.984 54.000 -0.012 0.000 0.676 76 D CB -0.991 39.800 40.800 -0.015 0.000 1.069 76 D HN 1.405 nan 8.370 nan 0.000 0.430 77 G N -0.734 108.059 108.800 -0.011 0.000 2.507 77 G HA2 -0.394 3.567 3.960 0.001 0.000 0.240 77 G HA3 -0.394 3.567 3.960 0.001 0.000 0.240 77 G C 0.269 175.161 174.900 -0.013 0.000 1.119 77 G CA 0.607 45.700 45.100 -0.012 0.000 0.664 77 G HN 0.528 nan 8.290 nan 0.000 0.516 78 E N 0.204 120.396 120.200 -0.013 0.000 2.390 78 E HA 0.450 4.801 4.350 0.001 0.000 0.261 78 E C -0.349 176.243 176.600 -0.013 0.000 1.076 78 E CA 0.275 56.667 56.400 -0.013 0.000 0.905 78 E CB 0.915 30.605 29.700 -0.016 0.000 0.984 78 E HN 0.346 nan 8.360 nan 0.000 0.427 79 c N 3.125 121.718 118.600 -0.011 0.000 2.364 79 c HA 0.326 4.897 4.570 0.001 0.000 0.324 79 c C -0.797 173.288 174.090 -0.008 0.000 1.234 79 c CA -1.087 55.237 56.329 -0.008 0.000 1.417 79 c CB 0.144 42.651 42.510 -0.006 0.000 2.101 79 c HN 0.492 nan 8.230 nan 0.000 0.466 80 L N 3.559 124.775 121.223 -0.010 0.000 2.290 80 L HA 0.518 4.858 4.340 0.001 0.000 0.284 80 L C 1.005 177.876 176.870 0.000 0.000 1.078 80 L CA 0.600 55.434 54.840 -0.010 0.000 0.815 80 L CB -0.185 41.861 42.059 -0.021 0.000 1.162 80 L HN 0.949 nan 8.230 nan 0.000 0.435 81 G N 3.481 112.280 108.800 -0.000 0.000 2.666 81 G HA2 0.296 4.257 3.960 0.001 0.000 0.207 81 G HA3 0.296 4.257 3.960 0.001 0.000 0.207 81 G C -0.161 174.740 174.900 0.002 0.000 1.481 81 G CA -0.561 44.539 45.100 0.000 0.000 1.071 81 G HN 0.523 nan 8.290 nan 0.000 0.572 82 K N 1.431 121.830 120.400 -0.001 0.000 2.144 82 K HA 0.328 4.648 4.320 0.001 0.000 0.270 82 K C -2.306 174.293 176.600 -0.001 0.000 1.005 82 K CA -1.339 54.946 56.287 -0.002 0.000 0.932 82 K CB 1.476 33.972 32.500 -0.007 0.000 1.021 82 K HN 0.246 nan 8.250 nan 0.000 0.462 83 P HA -0.006 nan 4.420 nan 0.000 0.276 83 P C -0.443 176.855 177.300 -0.003 0.000 1.230 83 P CA -0.046 63.051 63.100 -0.006 0.000 0.776 83 P CB 1.325 33.016 31.700 -0.015 0.000 0.888 84 Q N 1.826 121.627 119.800 0.002 0.000 2.311 84 Q HA -0.078 4.263 4.340 0.001 0.000 0.203 84 Q C -0.397 175.610 176.000 0.011 0.000 0.954 84 Q CA 1.013 56.820 55.803 0.006 0.000 0.885 84 Q CB 0.238 28.981 28.738 0.008 0.000 0.963 84 Q HN 0.649 nan 8.270 nan 0.000 0.471 85 D N -2.915 117.493 120.400 0.013 0.000 2.602 85 D HA 0.066 4.707 4.640 0.001 0.000 0.236 85 D C -0.093 176.221 176.300 0.023 0.000 1.209 85 D CA -0.654 53.361 54.000 0.026 0.000 0.831 85 D CB 0.666 41.490 40.800 0.040 0.000 1.478 85 D HN -0.141 nan 8.370 nan 0.000 0.438 86 Q N -0.385 119.441 119.800 0.042 0.000 2.308 86 Q HA -0.230 4.111 4.340 0.001 0.000 0.209 86 Q C 0.902 176.901 176.000 -0.000 0.000 0.985 86 Q CA 1.424 57.245 55.803 0.031 0.000 0.881 86 Q CB 0.029 28.842 28.738 0.124 0.000 0.917 86 Q HN 0.563 nan 8.270 nan 0.000 0.443 87 E N 1.058 121.311 120.200 0.088 0.000 2.122 87 E HA -0.134 4.217 4.350 0.001 0.000 0.190 87 E C 1.607 178.219 176.600 0.020 0.000 0.977 87 E CA 0.793 57.271 56.400 0.130 0.000 0.820 87 E CB 0.122 29.934 29.700 0.187 0.000 0.770 87 E HN 0.342 nan 8.360 nan 0.000 0.462 88 E N -0.587 119.616 120.200 0.005 0.000 2.274 88 E HA -0.105 4.245 4.350 0.001 0.000 0.194 88 E C 1.742 178.313 176.600 -0.048 0.000 0.996 88 E CA 0.717 57.111 56.400 -0.011 0.000 0.840 88 E CB -0.049 29.651 29.700 -0.001 0.000 0.772 88 E HN 0.294 nan 8.360 nan 0.000 0.491 89 A N 1.258 124.030 122.820 -0.080 0.000 1.898 89 A HA -0.074 4.247 4.320 0.001 0.000 0.216 89 A C 2.393 179.871 177.584 -0.176 0.000 1.181 89 A CA 1.593 53.568 52.037 -0.102 0.000 0.620 89 A CB -0.679 18.250 19.000 -0.118 0.000 0.819 89 A HN 0.390 nan 8.150 nan 0.000 0.442 90 A N -1.022 121.608 122.820 -0.317 0.000 1.933 90 A HA -0.077 4.244 4.320 0.001 0.000 0.218 90 A C 2.458 179.933 177.584 -0.182 0.000 1.175 90 A CA 2.085 53.865 52.037 -0.428 0.000 0.628 90 A CB -0.849 17.725 19.000 -0.709 0.000 0.814 90 A HN 0.499 nan 8.150 nan 0.000 0.444 91 S N -0.827 114.817 115.700 -0.094 0.000 2.355 91 S HA -0.146 4.325 4.470 0.001 0.000 0.222 91 S C 2.130 176.696 174.600 -0.057 0.000 1.031 91 S CA 1.661 59.835 58.200 -0.043 0.000 0.993 91 S CB -0.422 62.770 63.200 -0.014 0.000 0.859 91 S HN 0.549 nan 8.310 nan 0.000 0.453 92 M N 0.764 120.327 119.600 -0.060 0.000 2.082 92 M HA -0.142 4.339 4.480 0.001 0.000 0.258 92 M C 2.119 178.367 176.300 -0.086 0.000 1.069 92 M CA 1.574 56.837 55.300 -0.061 0.000 1.102 92 M CB -0.679 31.902 32.600 -0.032 0.000 1.336 92 M HN 0.333 nan 8.290 nan 0.000 0.404 93 L N -0.572 120.602 121.223 -0.081 0.000 2.046 93 L HA -0.199 4.142 4.340 0.001 0.000 0.208 93 L C 2.570 179.381 176.870 -0.098 0.000 1.077 93 L CA 1.332 56.119 54.840 -0.088 0.000 0.747 93 L CB -0.621 41.367 42.059 -0.118 0.000 0.896 93 L HN 0.277 nan 8.230 nan 0.000 0.432 94 R N -0.213 120.233 120.500 -0.091 0.000 2.159 94 R HA -0.161 4.180 4.340 0.001 0.000 0.237 94 R C 2.351 178.617 176.300 -0.056 0.000 1.131 94 R CA 1.199 57.263 56.100 -0.060 0.000 0.982 94 R CB -0.240 30.040 30.300 -0.032 0.000 0.868 94 R HN 0.395 nan 8.270 nan 0.000 0.453 95 R N -0.418 120.036 120.500 -0.077 0.000 2.100 95 R HA 0.018 4.358 4.340 0.001 0.000 0.220 95 R C 1.672 177.891 176.300 -0.136 0.000 1.091 95 R CA 0.553 56.601 56.100 -0.088 0.000 0.986 95 R CB -0.016 30.231 30.300 -0.087 0.000 0.888 95 R HN 0.053 nan 8.270 nan 0.000 0.444 96 L N 0.907 122.002 121.223 -0.213 0.000 2.240 96 L HA 0.053 4.394 4.340 0.001 0.000 0.211 96 L C 1.150 177.923 176.870 -0.161 0.000 1.106 96 L CA 0.939 55.539 54.840 -0.400 0.000 0.793 96 L CB -0.899 40.637 42.059 -0.872 0.000 0.927 96 L HN 0.008 nan 8.230 nan 0.000 0.446 97 S N 0.354 116.060 115.700 0.010 0.000 2.573 97 S HA 0.185 4.655 4.470 0.001 0.000 0.297 97 S C 1.388 176.040 174.600 0.087 0.000 1.280 97 S CA 0.445 58.706 58.200 0.102 0.000 1.061 97 S CB -0.106 63.105 63.200 0.017 0.000 0.812 97 S HN 0.766 nan 8.310 nan 0.000 0.500 98 G N 4.288 113.174 108.800 0.143 0.000 2.341 98 G HA2 -0.275 3.686 3.960 0.001 0.000 0.292 98 G HA3 -0.275 3.686 3.960 0.001 0.000 0.292 98 G C 0.032 174.970 174.900 0.062 0.000 1.021 98 G CA 1.137 46.302 45.100 0.109 0.000 0.905 98 G HN 1.248 nan 8.290 nan 0.000 0.508 99 R N -3.162 117.373 120.500 0.059 0.000 3.217 99 R HA 0.774 5.115 4.340 0.001 0.000 0.261 99 R C -0.663 175.642 176.300 0.009 0.000 1.028 99 R CA -0.525 55.582 56.100 0.013 0.000 0.895 99 R CB 0.056 30.353 30.300 -0.006 0.000 1.487 99 R HN 0.187 nan 8.270 nan 0.000 0.419 100 S N 0.166 115.860 115.700 -0.010 0.000 2.621 100 S HA 0.630 5.101 4.470 0.001 0.000 0.302 100 S C -1.148 173.467 174.600 0.024 0.000 1.093 100 S CA -0.752 57.435 58.200 -0.021 0.000 1.017 100 S CB 1.040 64.205 63.200 -0.059 0.000 1.077 100 S HN 0.693 nan 8.310 nan 0.000 0.517 101 H N -1.211 117.767 119.070 -0.153 0.000 2.966 101 H HA 0.646 5.202 4.556 0.001 0.000 0.330 101 H C -1.545 173.738 175.328 -0.074 0.000 1.292 101 H CA -0.962 55.007 56.048 -0.132 0.000 1.127 101 H CB 0.672 30.314 29.762 -0.200 0.000 1.863 101 H HN 0.428 nan 8.280 nan 0.000 0.543 102 S N 0.377 116.080 115.700 0.005 0.000 2.472 102 S HA 0.491 4.961 4.470 0.001 0.000 0.303 102 S C -0.428 174.191 174.600 0.032 0.000 1.099 102 S CA -0.741 57.439 58.200 -0.033 0.000 1.077 102 S CB 1.542 64.741 63.200 -0.003 0.000 1.031 102 S HN 0.419 nan 8.310 nan 0.000 0.487 103 V N 4.620 124.538 119.914 0.007 0.000 2.350 103 V HA 0.456 4.577 4.120 0.001 0.000 0.285 103 V C -0.524 175.593 176.094 0.038 0.000 1.014 103 V CA -0.516 61.813 62.300 0.048 0.000 0.831 103 V CB 0.837 32.687 31.823 0.044 0.000 1.000 103 V HN 0.753 nan 8.190 nan 0.000 0.433 104 I N 3.756 124.344 120.570 0.029 0.000 2.339 104 I HA 0.493 4.664 4.170 0.001 0.000 0.290 104 I C -0.063 176.073 176.117 0.032 0.000 0.994 104 I CA -0.142 61.179 61.300 0.036 0.000 1.191 104 I CB 1.693 39.665 38.000 -0.046 0.000 1.343 104 I HN 0.444 nan 8.210 nan 0.000 0.458 105 T N 5.260 119.854 114.554 0.067 0.000 2.809 105 T HA 0.621 4.971 4.350 0.001 0.000 0.284 105 T C -0.091 174.622 174.700 0.023 0.000 0.992 105 T CA -0.493 61.621 62.100 0.023 0.000 0.957 105 T CB 1.666 70.540 68.868 0.011 0.000 0.942 105 T HN 0.703 nan 8.240 nan 0.000 0.439 106 A N 3.130 125.926 122.820 -0.040 0.000 2.317 106 A HA 0.825 5.146 4.320 0.001 0.000 0.327 106 A C -0.513 176.904 177.584 -0.279 0.000 1.178 106 A CA -0.605 51.359 52.037 -0.121 0.000 0.817 106 A CB 0.853 19.825 19.000 -0.047 0.000 1.189 106 A HN 0.670 nan 8.150 nan 0.000 0.489 107 V N 1.486 121.047 119.914 -0.590 0.000 2.540 107 V HA 0.661 4.782 4.120 0.001 0.000 0.302 107 V C 0.117 175.877 176.094 -0.556 0.000 1.035 107 V CA -0.412 61.533 62.300 -0.590 0.000 0.873 107 V CB 1.863 33.259 31.823 -0.711 0.000 0.992 107 V HN 0.927 nan 8.190 nan 0.000 0.428 108 S N 4.918 120.440 115.700 -0.297 0.000 2.500 108 S HA 0.813 5.284 4.470 0.001 0.000 0.301 108 S C -1.011 173.505 174.600 -0.141 0.000 1.092 108 S CA -0.490 57.597 58.200 -0.188 0.000 1.030 108 S CB 0.956 64.062 63.200 -0.157 0.000 1.031 108 S HN 0.544 nan 8.310 nan 0.000 0.483 109 I N 4.301 124.819 120.570 -0.086 0.000 2.447 109 I HA 0.414 4.585 4.170 0.001 0.000 0.287 109 I C -0.697 175.359 176.117 -0.102 0.000 1.023 109 I CA -0.656 60.565 61.300 -0.132 0.000 1.083 109 I CB 1.905 39.817 38.000 -0.146 0.000 1.245 109 I HN 0.467 nan 8.210 nan 0.000 0.434 110 Q N 5.295 125.017 119.800 -0.130 0.000 2.342 110 Q HA 0.878 5.219 4.340 0.001 0.000 0.267 110 Q C -0.923 175.045 176.000 -0.053 0.000 1.038 110 Q CA -0.770 54.998 55.803 -0.057 0.000 0.832 110 Q CB 3.195 31.902 28.738 -0.053 0.000 1.323 110 Q HN 0.783 nan 8.270 nan 0.000 0.448 111 A N 0.964 123.819 122.820 0.058 0.000 2.588 111 A HA 0.433 4.754 4.320 0.001 0.000 0.290 111 A C 0.298 177.955 177.584 0.120 0.000 1.136 111 A CA -0.367 51.736 52.037 0.110 0.000 0.681 111 A CB 0.981 20.142 19.000 0.268 0.000 1.282 111 A HN 0.755 nan 8.150 nan 0.000 0.421 112 E N 0.231 120.496 120.200 0.107 0.000 2.216 112 E HA -0.118 4.232 4.350 0.001 0.000 0.192 112 E C 0.735 177.397 176.600 0.103 0.000 0.988 112 E CA 1.748 58.192 56.400 0.072 0.000 0.834 112 E CB -0.064 29.653 29.700 0.030 0.000 0.772 112 E HN 0.574 nan 8.360 nan 0.000 0.479 113 N N -0.231 118.561 118.700 0.153 0.000 2.187 113 N HA 0.041 4.782 4.740 0.001 0.000 0.212 113 N C -0.795 174.835 175.510 0.201 0.000 1.152 113 N CA -0.132 52.999 53.050 0.135 0.000 0.872 113 N CB 0.296 38.845 38.487 0.104 0.000 1.025 113 N HN 0.172 nan 8.380 nan 0.000 0.514 114 H N 0.333 119.488 119.070 0.141 0.000 3.151 114 H HA 0.439 4.996 4.556 0.003 0.000 0.333 114 H C -1.689 173.798 175.328 0.266 0.000 1.093 114 H CA -0.983 55.156 56.048 0.152 0.000 1.342 114 H CB 1.265 31.058 29.762 0.051 0.000 1.983 114 H HN 0.140 nan 8.280 nan 0.000 0.503 115 S N 3.648 119.488 115.700 0.234 0.000 2.548 115 S HA 0.661 5.132 4.470 0.001 0.000 0.276 115 S C -0.974 173.658 174.600 0.054 0.000 1.129 115 S CA -0.925 57.336 58.200 0.101 0.000 0.931 115 S CB 2.703 65.961 63.200 0.098 0.000 1.068 115 S HN 0.619 nan 8.310 nan 0.000 0.480 116 E N 0.802 121.035 120.200 0.055 0.000 2.290 116 E HA 0.593 4.944 4.350 0.001 0.000 0.274 116 E C -1.575 175.110 176.600 0.142 0.000 0.889 116 E CA -0.445 56.026 56.400 0.118 0.000 0.760 116 E CB 2.232 32.016 29.700 0.140 0.000 1.206 116 E HN 0.795 nan 8.360 nan 0.000 0.419 117 T N 2.878 117.535 114.554 0.173 0.000 2.952 117 T HA 0.745 5.096 4.350 0.001 0.000 0.305 117 T C -1.498 173.328 174.700 0.210 0.000 1.064 117 T CA -0.524 61.623 62.100 0.079 0.000 1.008 117 T CB 0.527 69.403 68.868 0.013 0.000 1.078 117 T HN 0.416 nan 8.240 nan 0.000 0.459 118 F N 1.600 121.569 119.950 0.031 0.000 2.713 118 F HA 0.783 5.310 4.527 0.000 0.000 0.311 118 F C -1.825 174.012 175.800 0.062 0.000 1.141 118 F CA -1.763 56.241 58.000 0.007 0.000 0.939 118 F CB 0.788 39.756 39.000 -0.052 0.000 1.325 118 F HN 0.754 nan 8.300 nan 0.000 0.453 119 Y N -0.685 119.717 120.300 0.170 0.000 2.562 119 Y HA 0.755 5.306 4.550 0.001 0.000 0.343 119 Y C -1.696 174.313 175.900 0.181 0.000 1.025 119 Y CA -1.106 57.035 58.100 0.069 0.000 1.082 119 Y CB 1.897 40.378 38.460 0.035 0.000 1.264 119 Y HN 0.809 nan 8.280 nan 0.000 0.478 120 D N 2.541 123.131 120.400 0.318 0.000 2.629 120 D HA 0.231 4.872 4.640 0.001 0.000 0.250 120 D C -1.695 174.761 176.300 0.259 0.000 1.126 120 D CA -0.579 53.557 54.000 0.226 0.000 0.852 120 D CB 2.116 43.032 40.800 0.194 0.000 1.335 120 D HN 0.801 nan 8.370 nan 0.000 0.518 121 K N 2.203 122.742 120.400 0.232 0.000 2.221 121 K HA 0.543 4.864 4.320 0.001 0.000 0.258 121 K C -1.274 175.381 176.600 0.091 0.000 0.944 121 K CA -0.335 56.059 56.287 0.179 0.000 0.823 121 K CB 1.568 34.205 32.500 0.228 0.000 1.113 121 K HN 0.301 nan 8.250 nan 0.000 0.431 122 T N 2.369 116.950 114.554 0.046 0.000 2.912 122 T HA 0.169 4.520 4.350 0.001 0.000 0.299 122 T C -1.410 173.261 174.700 -0.049 0.000 1.052 122 T CA -0.690 61.414 62.100 0.007 0.000 0.996 122 T CB 1.552 70.424 68.868 0.006 0.000 1.070 122 T HN 0.653 nan 8.240 nan 0.000 0.465 123 E N 1.987 122.147 120.200 -0.066 0.000 2.216 123 E HA 0.555 4.906 4.350 0.001 0.000 0.279 123 E C -1.274 175.213 176.600 -0.190 0.000 0.997 123 E CA -0.637 55.684 56.400 -0.132 0.000 0.817 123 E CB 0.902 30.550 29.700 -0.087 0.000 1.096 123 E HN 0.317 nan 8.360 nan 0.000 0.393 124 V N 3.037 122.715 119.914 -0.394 0.000 2.444 124 V HA 0.543 4.664 4.120 0.001 0.000 0.294 124 V C -0.297 175.638 176.094 -0.265 0.000 1.022 124 V CA -0.816 61.263 62.300 -0.368 0.000 0.850 124 V CB 1.297 32.792 31.823 -0.547 0.000 0.992 124 V HN 0.774 nan 8.190 nan 0.000 0.426 125 A N 5.020 127.799 122.820 -0.068 0.000 2.276 125 A HA 0.849 5.170 4.320 0.001 0.000 0.316 125 A C -0.988 176.673 177.584 0.129 0.000 1.229 125 A CA -0.260 51.763 52.037 -0.023 0.000 0.851 125 A CB 0.391 19.321 19.000 -0.117 0.000 1.165 125 A HN 0.539 nan 8.150 nan 0.000 0.513 126 F N 1.067 120.948 119.950 -0.115 0.000 2.422 126 F HA 0.528 5.055 4.527 0.001 0.000 0.333 126 F C 0.147 175.882 175.800 -0.108 0.000 1.095 126 F CA -1.396 56.544 58.000 -0.100 0.000 1.038 126 F CB 1.016 39.974 39.000 -0.069 0.000 1.156 126 F HN 0.666 nan 8.300 nan 0.000 0.483 127 W N 1.406 122.749 121.300 0.072 0.000 2.129 127 W HA 0.346 5.007 4.660 0.001 0.000 0.349 127 W C 0.369 176.897 176.519 0.014 0.000 1.279 127 W CA -0.486 56.878 57.345 0.031 0.000 1.306 127 W CB 0.356 29.815 29.460 -0.002 0.000 1.140 127 W HN 0.524 nan 8.180 nan 0.000 0.613 128 S N 1.868 117.738 115.700 0.284 0.000 2.549 128 S HA 0.485 4.956 4.470 0.001 0.000 0.283 128 S C -0.602 174.043 174.600 0.076 0.000 1.320 128 S CA -0.636 57.647 58.200 0.138 0.000 1.058 128 S CB 0.184 63.450 63.200 0.109 0.000 0.882 128 S HN 0.391 nan 8.310 nan 0.000 0.498 129 L N 2.507 123.722 121.223 -0.014 0.000 2.322 129 L HA 0.675 5.015 4.340 0.001 0.000 0.269 129 L C 0.379 177.211 176.870 -0.063 0.000 1.012 129 L CA -0.906 53.869 54.840 -0.109 0.000 0.815 129 L CB 2.071 43.924 42.059 -0.343 0.000 1.295 129 L HN 0.921 nan 8.230 nan 0.000 0.438 130 S N -1.210 114.460 115.700 -0.049 0.000 2.568 130 S HA 0.343 4.814 4.470 0.001 0.000 0.302 130 S C 0.503 175.132 174.600 0.048 0.000 1.082 130 S CA -0.813 57.392 58.200 0.010 0.000 1.009 130 S CB 2.125 65.343 63.200 0.029 0.000 1.069 130 S HN 0.579 nan 8.310 nan 0.000 0.500 131 E N 1.624 121.893 120.200 0.115 0.000 2.086 131 E HA -0.271 4.080 4.350 0.001 0.000 0.200 131 E C 1.706 178.510 176.600 0.340 0.000 1.012 131 E CA 2.047 58.611 56.400 0.274 0.000 0.812 131 E CB -0.469 29.382 29.700 0.253 0.000 0.743 131 E HN 0.956 nan 8.360 nan 0.000 0.453 132 E N 0.873 121.195 120.200 0.202 0.000 2.038 132 E HA -0.233 4.118 4.350 0.001 0.000 0.195 132 E C 1.956 178.672 176.600 0.194 0.000 1.000 132 E CA 1.525 58.035 56.400 0.183 0.000 0.803 132 E CB -0.008 29.757 29.700 0.109 0.000 0.750 132 E HN 0.305 nan 8.360 nan 0.000 0.448 133 E N 0.248 120.531 120.200 0.139 0.000 2.085 133 E HA -0.194 4.156 4.350 0.001 0.000 0.194 133 E C 2.282 178.968 176.600 0.143 0.000 0.994 133 E CA 1.374 57.865 56.400 0.152 0.000 0.801 133 E CB -0.136 29.619 29.700 0.091 0.000 0.743 133 E HN 0.428 nan 8.360 nan 0.000 0.453 134 I N -0.475 120.107 120.570 0.020 0.000 2.252 134 I HA -0.236 3.935 4.170 0.001 0.000 0.245 134 I C 1.911 177.958 176.117 -0.117 0.000 1.102 134 I CA 1.194 62.426 61.300 -0.114 0.000 1.385 134 I CB -0.235 37.617 38.000 -0.246 0.000 1.064 134 I HN 0.214 nan 8.210 nan 0.000 0.414 135 W N 0.685 122.040 121.300 0.090 0.000 2.476 135 W HA -0.084 4.577 4.660 0.002 0.000 0.281 135 W C 2.729 179.309 176.519 0.103 0.000 1.230 135 W CA 0.974 58.369 57.345 0.083 0.000 1.287 135 W CB -0.843 28.647 29.460 0.050 0.000 1.108 135 W HN -0.042 nan 8.180 nan 0.000 0.567 136 T N -0.308 114.434 114.554 0.313 0.000 2.652 136 T HA -0.331 4.020 4.350 0.001 0.000 0.267 136 T C 1.439 176.285 174.700 0.242 0.000 1.039 136 T CA 1.745 63.991 62.100 0.243 0.000 1.153 136 T CB -0.944 68.054 68.868 0.215 0.000 0.863 136 T HN 0.254 nan 8.240 nan 0.000 0.428 137 Y N 1.397 121.789 120.300 0.154 0.000 2.181 137 Y HA -0.088 4.462 4.550 0.001 0.000 0.288 137 Y C 2.131 178.091 175.900 0.100 0.000 1.146 137 Y CA 1.031 59.224 58.100 0.155 0.000 1.164 137 Y CB -0.345 38.296 38.460 0.302 0.000 0.982 137 Y HN 0.131 nan 8.280 nan 0.000 0.515 138 I N 0.378 120.959 120.570 0.019 0.000 2.335 138 I HA -0.310 3.861 4.170 0.001 0.000 0.251 138 I C 2.140 178.223 176.117 -0.056 0.000 1.129 138 I CA 1.188 62.421 61.300 -0.112 0.000 1.402 138 I CB -0.423 37.479 38.000 -0.163 0.000 1.069 138 I HN 0.348 nan 8.210 nan 0.000 0.424 139 E N 0.654 120.880 120.200 0.043 0.000 2.049 139 E HA -0.274 4.077 4.350 0.001 0.000 0.198 139 E C 2.219 178.813 176.600 -0.010 0.000 1.007 139 E CA 2.268 58.702 56.400 0.056 0.000 0.809 139 E CB -1.079 28.676 29.700 0.092 0.000 0.749 139 E HN 0.599 nan 8.360 nan 0.000 0.450 140 T N -0.737 113.786 114.554 -0.051 0.000 2.848 140 T HA -0.226 4.125 4.350 0.001 0.000 0.269 140 T C 0.981 175.617 174.700 -0.106 0.000 1.081 140 T CA 1.780 63.832 62.100 -0.080 0.000 1.125 140 T CB -0.266 68.527 68.868 -0.125 0.000 0.848 140 T HN 0.280 nan 8.240 nan 0.000 0.503 141 K N -0.549 119.770 120.400 -0.135 0.000 3.446 141 K HA -0.241 4.080 4.320 0.001 0.000 0.312 141 K C 1.026 177.540 176.600 -0.143 0.000 1.329 141 K CA 1.089 57.311 56.287 -0.109 0.000 0.935 141 K CB -1.582 30.885 32.500 -0.054 0.000 1.281 141 K HN 0.624 nan 8.250 nan 0.000 0.457 142 E N 0.974 121.024 120.200 -0.249 0.000 2.015 142 E HA -0.092 4.259 4.350 0.001 0.000 0.191 142 E C -0.862 175.641 176.600 -0.162 0.000 0.991 142 E CA 1.254 57.523 56.400 -0.218 0.000 0.802 142 E CB -0.132 29.382 29.700 -0.309 0.000 0.759 142 E HN 0.303 nan 8.360 nan 0.000 0.447 143 P HA -0.212 nan 4.420 nan 0.000 0.218 143 P C 1.135 178.419 177.300 -0.025 0.000 1.146 143 P CA 1.376 64.463 63.100 -0.022 0.000 0.820 143 P CB -0.101 31.608 31.700 0.016 0.000 0.778 144 M N -0.476 119.087 119.600 -0.061 0.000 2.358 144 M HA -0.109 4.372 4.480 0.001 0.000 0.264 144 M C 1.458 177.741 176.300 -0.028 0.000 1.064 144 M CA 1.313 56.590 55.300 -0.039 0.000 1.093 144 M CB -1.851 30.724 32.600 -0.041 0.000 1.401 144 M HN -0.038 nan 8.290 nan 0.000 0.440 145 D N 0.543 120.923 120.400 -0.033 0.000 2.349 145 D HA 0.088 4.729 4.640 0.001 0.000 0.214 145 D C -0.287 175.996 176.300 -0.029 0.000 1.063 145 D CA 0.413 54.397 54.000 -0.028 0.000 0.847 145 D CB 0.498 41.281 40.800 -0.029 0.000 0.933 145 D HN 0.126 nan 8.370 nan 0.000 0.513 146 K N -0.593 119.791 120.400 -0.027 0.000 2.444 146 K HA 0.758 5.079 4.320 0.001 0.000 0.252 146 K C -0.807 175.777 176.600 -0.027 0.000 0.993 146 K CA -0.873 55.389 56.287 -0.042 0.000 0.847 146 K CB 1.757 34.207 32.500 -0.083 0.000 1.340 146 K HN -0.118 nan 8.250 nan 0.000 0.446 147 A N 0.409 123.206 122.820 -0.039 0.000 2.366 147 A HA 0.549 4.870 4.320 0.001 0.000 0.272 147 A C 0.979 178.571 177.584 0.013 0.000 1.135 147 A CA 0.641 52.671 52.037 -0.012 0.000 0.804 147 A CB -0.720 18.271 19.000 -0.015 0.000 1.064 147 A HN 0.973 nan 8.150 nan 0.000 0.499 148 G N 0.991 109.828 108.800 0.061 0.000 2.195 148 G HA2 0.191 4.151 3.960 0.001 0.000 0.224 148 G HA3 0.191 4.151 3.960 0.001 0.000 0.224 148 G C 0.919 175.973 174.900 0.256 0.000 0.990 148 G CA 0.832 46.020 45.100 0.147 0.000 0.639 148 G HN 2.634 nan 8.290 nan 0.000 0.514 149 A N -2.093 120.836 122.820 0.182 0.000 2.846 149 A HA 0.333 4.654 4.320 0.001 0.000 0.287 149 A C 0.330 178.175 177.584 0.436 0.000 1.469 149 A CA 2.182 54.339 52.037 0.200 0.000 0.757 149 A CB -2.060 17.009 19.000 0.115 0.000 1.033 149 A HN 2.746 nan 8.150 nan 0.000 0.516 150 Y N -3.852 116.589 120.300 0.234 0.000 2.661 150 Y HA 0.571 5.121 4.550 0.001 0.000 0.339 150 Y C -0.256 175.825 175.900 0.301 0.000 1.186 150 Y CA -0.765 57.583 58.100 0.413 0.000 1.137 150 Y CB 0.053 38.801 38.460 0.479 0.000 1.354 150 Y HN 1.257 nan 8.280 nan 0.000 0.469 151 G N 2.011 110.940 108.800 0.217 0.000 2.453 151 G HA2 0.523 4.484 3.960 0.001 0.000 0.323 151 G HA3 0.523 4.484 3.960 0.001 0.000 0.323 151 G C -0.524 174.460 174.900 0.141 0.000 1.198 151 G CA -0.853 44.242 45.100 -0.008 0.000 0.959 151 G HN 1.084 nan 8.290 nan 0.000 0.482 152 I N -0.408 120.193 120.570 0.051 0.000 3.059 152 I HA 0.093 4.264 4.170 0.001 0.000 0.270 152 I C 1.154 177.359 176.117 0.146 0.000 1.238 152 I CA 0.430 61.841 61.300 0.184 0.000 1.478 152 I CB 0.042 38.102 38.000 0.100 0.000 1.097 152 I HN 0.414 nan 8.210 nan 0.000 0.455 153 Q N -0.007 119.852 119.800 0.100 0.000 2.221 153 Q HA 0.439 4.780 4.340 0.001 0.000 0.242 153 Q C 0.601 176.660 176.000 0.097 0.000 0.940 153 Q CA 0.340 56.212 55.803 0.114 0.000 0.896 153 Q CB 1.427 30.224 28.738 0.097 0.000 1.226 153 Q HN 0.424 nan 8.270 nan 0.000 0.463 154 G N 1.071 109.917 108.800 0.076 0.000 2.512 154 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 154 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 154 G C 0.459 175.371 174.900 0.020 0.000 1.199 154 G CA -0.089 45.052 45.100 0.067 0.000 0.941 154 G HN 0.605 nan 8.290 nan 0.000 0.569 155 R N 1.614 122.157 120.500 0.071 0.000 2.237 155 R HA -0.030 4.310 4.340 0.001 0.000 0.219 155 R C 2.799 178.802 176.300 -0.495 0.000 1.080 155 R CA 1.818 57.883 56.100 -0.059 0.000 0.995 155 R CB -1.118 29.297 30.300 0.192 0.000 0.875 155 R HN 0.738 nan 8.270 nan 0.000 0.462 156 G N 0.774 109.335 108.800 -0.400 0.000 2.408 156 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 156 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 156 G C 1.562 176.100 174.900 -0.603 0.000 1.150 156 G CA 0.695 45.353 45.100 -0.736 0.000 0.776 156 G HN 0.372 nan 8.290 nan 0.000 0.542 157 A N 0.676 123.341 122.820 -0.257 0.000 2.104 157 A HA -0.051 4.270 4.320 0.001 0.000 0.223 157 A C 2.277 179.743 177.584 -0.196 0.000 1.164 157 A CA 1.316 53.279 52.037 -0.123 0.000 0.659 157 A CB -0.358 18.621 19.000 -0.035 0.000 0.808 157 A HN 0.416 nan 8.150 nan 0.000 0.465 158 L N -2.089 118.870 121.223 -0.440 0.000 2.395 158 L HA -0.044 4.297 4.340 0.001 0.000 0.218 158 L C 1.814 178.603 176.870 -0.134 0.000 1.130 158 L CA 0.412 55.058 54.840 -0.323 0.000 0.826 158 L CB -0.363 41.449 42.059 -0.411 0.000 0.941 158 L HN 0.362 nan 8.230 nan 0.000 0.451 159 F N -0.723 119.093 119.950 -0.224 0.000 2.446 159 F HA 0.086 4.614 4.527 0.001 0.000 0.292 159 F C 1.273 176.828 175.800 -0.409 0.000 1.096 159 F CA -0.676 57.052 58.000 -0.453 0.000 1.438 159 F CB -0.923 37.383 39.000 -1.157 0.000 1.107 159 F HN -0.319 nan 8.300 nan 0.000 0.546 160 V N 2.298 122.160 119.914 -0.086 0.000 2.521 160 V HA 0.000 4.121 4.120 0.001 0.000 0.286 160 V C 1.339 177.414 176.094 -0.031 0.000 1.034 160 V CA -0.125 62.202 62.300 0.045 0.000 1.045 160 V CB 1.095 33.022 31.823 0.173 0.000 0.974 160 V HN 0.225 nan 8.190 nan 0.000 0.480 161 K N 4.318 124.525 120.400 -0.322 0.000 2.242 161 K HA 0.134 4.455 4.320 0.001 0.000 0.200 161 K C 0.500 176.933 176.600 -0.278 0.000 1.050 161 K CA 0.658 56.530 56.287 -0.693 0.000 0.981 161 K CB 0.313 31.985 32.500 -1.381 0.000 0.795 161 K HN 0.844 nan 8.250 nan 0.000 0.477 162 K N -0.205 120.102 120.400 -0.155 0.000 2.960 162 K HA 0.171 4.492 4.320 0.001 0.000 0.296 162 K C -1.343 175.234 176.600 -0.039 0.000 1.092 162 K CA -0.938 55.305 56.287 -0.073 0.000 0.847 162 K CB 0.329 32.772 32.500 -0.095 0.000 1.458 162 K HN 0.070 nan 8.250 nan 0.000 0.359 163 I N -1.942 118.620 120.570 -0.013 0.000 3.145 163 I HA 0.686 4.857 4.170 0.001 0.000 0.313 163 I C -1.580 174.529 176.117 -0.013 0.000 1.122 163 I CA -0.681 60.614 61.300 -0.010 0.000 0.987 163 I CB 2.440 40.460 38.000 0.033 0.000 1.236 163 I HN 0.671 nan 8.210 nan 0.000 0.453 164 D N 2.009 122.399 120.400 -0.016 0.000 2.389 164 D HA 0.715 5.355 4.640 0.001 0.000 0.256 164 D C -0.123 176.180 176.300 0.005 0.000 1.239 164 D CA 0.499 54.494 54.000 -0.007 0.000 0.925 164 D CB 1.225 42.015 40.800 -0.017 0.000 1.145 164 D HN 1.147 nan 8.370 nan 0.000 0.542 165 G N 2.879 111.691 108.800 0.020 0.000 2.384 165 G HA2 0.112 4.073 3.960 0.001 0.000 0.150 165 G HA3 0.112 4.073 3.960 0.001 0.000 0.150 165 G C -1.520 173.412 174.900 0.053 0.000 1.269 165 G CA -0.625 44.496 45.100 0.034 0.000 1.094 165 G HN 0.409 nan 8.290 nan 0.000 0.467 166 D N -0.844 119.595 120.400 0.064 0.000 2.414 166 D HA 0.552 5.193 4.640 0.001 0.000 0.232 166 D C 0.797 177.132 176.300 0.059 0.000 1.070 166 D CA -0.680 53.375 54.000 0.092 0.000 0.839 166 D CB 1.114 41.988 40.800 0.124 0.000 1.079 166 D HN 0.398 nan 8.370 nan 0.000 0.521 167 Y N 4.186 124.410 120.300 -0.126 0.000 2.114 167 Y HA -0.318 4.233 4.550 0.001 0.000 0.282 167 Y C 0.968 176.702 175.900 -0.276 0.000 1.165 167 Y CA 1.902 59.845 58.100 -0.262 0.000 1.148 167 Y CB -0.319 37.850 38.460 -0.485 0.000 0.972 167 Y HN 0.586 nan 8.280 nan 0.000 0.504 168 Y N -1.539 118.785 120.300 0.041 0.000 2.352 168 Y HA -0.178 4.373 4.550 0.001 0.000 0.292 168 Y C 2.964 178.814 175.900 -0.084 0.000 1.136 168 Y CA 1.260 59.331 58.100 -0.049 0.000 1.227 168 Y CB -0.636 37.859 38.460 0.059 0.000 0.991 168 Y HN 0.138 nan 8.280 nan 0.000 0.545 169 S N -0.447 115.291 115.700 0.062 0.000 2.387 169 S HA -0.115 4.355 4.470 0.001 0.000 0.226 169 S C 2.043 176.621 174.600 -0.036 0.000 1.026 169 S CA 0.975 59.198 58.200 0.040 0.000 0.972 169 S CB -0.488 62.756 63.200 0.074 0.000 0.814 169 S HN 0.217 nan 8.310 nan 0.000 0.477 170 V N 1.719 121.570 119.914 -0.105 0.000 2.759 170 V HA -0.036 4.084 4.120 0.001 0.000 0.256 170 V C 2.146 178.128 176.094 -0.187 0.000 1.080 170 V CA 1.421 63.645 62.300 -0.127 0.000 1.101 170 V CB -0.560 31.181 31.823 -0.137 0.000 0.698 170 V HN 0.531 nan 8.190 nan 0.000 0.477 171 M N -0.854 118.602 119.600 -0.240 0.000 2.541 171 M HA 0.195 4.676 4.480 0.001 0.000 0.252 171 M C 1.604 177.847 176.300 -0.095 0.000 1.125 171 M CA 1.104 56.284 55.300 -0.200 0.000 1.091 171 M CB 0.609 33.077 32.600 -0.219 0.000 1.420 171 M HN 0.549 nan 8.290 nan 0.000 0.486 172 G N 0.701 109.462 108.800 -0.066 0.000 2.421 172 G HA2 -0.109 3.851 3.960 0.001 0.000 0.188 172 G HA3 -0.109 3.851 3.960 0.001 0.000 0.188 172 G C -0.264 174.620 174.900 -0.026 0.000 1.001 172 G CA -0.610 44.463 45.100 -0.045 0.000 0.693 172 G HN 0.338 nan 8.290 nan 0.000 0.479 173 L N 1.825 123.051 121.223 0.005 0.000 2.562 173 L HA 0.447 4.788 4.340 0.001 0.000 0.266 173 L C -2.615 174.300 176.870 0.075 0.000 0.949 173 L CA -1.797 53.052 54.840 0.016 0.000 0.879 173 L CB 3.030 45.081 42.059 -0.014 0.000 1.278 173 L HN -0.080 nan 8.230 nan 0.000 0.404 174 P HA 0.189 nan 4.420 nan 0.000 0.266 174 P C 1.004 178.372 177.300 0.112 0.000 1.586 174 P CA -0.346 62.844 63.100 0.149 0.000 1.088 174 P CB 0.229 32.043 31.700 0.190 0.000 1.584 175 I N 1.611 122.213 120.570 0.052 0.000 2.208 175 I HA -0.287 3.883 4.170 0.001 0.000 0.245 175 I C 2.422 178.526 176.117 -0.022 0.000 1.097 175 I CA 1.819 63.103 61.300 -0.027 0.000 1.363 175 I CB -1.586 36.329 38.000 -0.142 0.000 1.051 175 I HN 0.190 nan 8.210 nan 0.000 0.413 176 S N 1.999 117.693 115.700 -0.009 0.000 2.359 176 S HA -0.259 4.211 4.470 0.001 0.000 0.222 176 S C 2.054 176.636 174.600 -0.030 0.000 1.038 176 S CA 1.520 59.710 58.200 -0.017 0.000 1.051 176 S CB -0.678 62.528 63.200 0.011 0.000 0.944 176 S HN 0.496 nan 8.310 nan 0.000 0.433 177 K N 0.592 120.981 120.400 -0.018 0.000 2.026 177 K HA -0.051 4.269 4.320 0.001 0.000 0.208 177 K C 2.538 179.100 176.600 -0.062 0.000 1.048 177 K CA 1.749 57.972 56.287 -0.106 0.000 0.929 177 K CB -0.761 31.647 32.500 -0.153 0.000 0.713 177 K HN 0.466 nan 8.250 nan 0.000 0.439 178 T N 1.800 116.413 114.554 0.099 0.000 2.720 178 T HA -0.175 4.175 4.350 0.001 0.000 0.268 178 T C 1.655 176.371 174.700 0.027 0.000 1.037 178 T CA 1.249 63.434 62.100 0.142 0.000 1.144 178 T CB -0.104 68.823 68.868 0.099 0.000 0.864 178 T HN 0.207 nan 8.240 nan 0.000 0.444 179 M N 1.069 120.660 119.600 -0.015 0.000 2.159 179 M HA -0.044 4.437 4.480 0.001 0.000 0.263 179 M C 2.050 178.323 176.300 -0.045 0.000 1.063 179 M CA 1.609 56.890 55.300 -0.033 0.000 1.110 179 M CB -0.511 32.063 32.600 -0.043 0.000 1.374 179 M HN 0.141 nan 8.290 nan 0.000 0.411 180 R N -0.344 120.108 120.500 -0.081 0.000 2.189 180 R HA 0.032 4.373 4.340 0.001 0.000 0.218 180 R C 2.205 178.363 176.300 -0.236 0.000 1.074 180 R CA 1.143 57.157 56.100 -0.143 0.000 0.991 180 R CB -0.370 29.836 30.300 -0.155 0.000 0.883 180 R HN 0.478 nan 8.270 nan 0.000 0.457 181 A N 0.625 123.353 122.820 -0.153 0.000 1.935 181 A HA -0.031 4.290 4.320 0.001 0.000 0.214 181 A C 1.832 179.485 177.584 0.115 0.000 1.178 181 A CA 0.630 52.599 52.037 -0.114 0.000 0.640 181 A CB -0.127 18.901 19.000 0.047 0.000 0.825 181 A HN 0.087 nan 8.150 nan 0.000 0.447 182 L N 0.251 121.572 121.223 0.162 0.000 2.187 182 L HA -0.089 4.252 4.340 0.001 0.000 0.213 182 L C 2.383 179.449 176.870 0.327 0.000 1.100 182 L CA 1.461 56.487 54.840 0.310 0.000 0.765 182 L CB -0.773 41.330 42.059 0.073 0.000 0.904 182 L HN 0.350 nan 8.230 nan 0.000 0.437 183 R N -1.418 119.140 120.500 0.096 0.000 2.241 183 R HA -0.113 4.228 4.340 0.001 0.000 0.224 183 R C 0.936 177.334 176.300 0.165 0.000 1.101 183 R CA 0.759 56.907 56.100 0.080 0.000 0.995 183 R CB -0.390 29.905 30.300 -0.009 0.000 0.870 183 R HN 0.586 nan 8.270 nan 0.000 0.463 184 H N -1.186 117.905 119.070 0.035 0.000 2.610 184 H HA 0.125 4.682 4.556 0.003 0.000 0.302 184 H C -0.547 174.542 175.328 -0.400 0.000 1.063 184 H CA -0.586 55.366 56.048 -0.159 0.000 1.159 184 H CB 0.170 29.836 29.762 -0.159 0.000 1.427 184 H HN -0.028 nan 8.280 nan 0.000 0.553 185 F N 0.000 120.073 119.950 0.205 0.000 2.286 185 F HA 0.000 4.528 4.527 0.002 0.000 0.279 185 F CA 0.000 58.089 58.000 0.149 0.000 1.383 185 F CB 0.000 39.064 39.000 0.107 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574