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 2xmr_1_B DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PAPARPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIELYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.421 177.584 -0.271 0.000 1.274 24 A CA 0.000 51.836 52.037 -0.334 0.000 0.836 24 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 25 K N 0.546 120.777 120.400 -0.282 0.000 2.426 25 K HA 0.620 4.941 4.320 0.002 0.000 0.254 25 K C -0.690 175.697 176.600 -0.354 0.000 0.936 25 K CA -0.449 55.678 56.287 -0.268 0.000 0.801 25 K CB 2.169 34.565 32.500 -0.173 0.000 1.139 25 K HN 0.228 nan 8.250 nan 0.000 0.424 26 T N 2.791 117.098 114.554 -0.411 0.000 2.780 26 T HA 0.259 4.610 4.350 0.002 0.000 0.294 26 T C -0.576 173.732 174.700 -0.653 0.000 0.949 26 T CA -0.393 61.465 62.100 -0.403 0.000 1.074 26 T CB 0.163 68.878 68.868 -0.256 0.000 0.910 26 T HN 0.442 nan 8.240 nan 0.000 0.501 27 H N 0.331 119.063 119.070 -0.563 0.000 2.797 27 H HA 0.758 5.315 4.556 0.002 0.000 0.362 27 H C -0.227 174.562 175.328 -0.898 0.000 1.183 27 H CA -0.787 54.820 56.048 -0.735 0.000 1.197 27 H CB 1.714 30.917 29.762 -0.933 0.000 1.835 27 H HN 0.582 nan 8.280 nan 0.000 0.567 28 S N 0.863 116.231 115.700 -0.553 0.000 2.548 28 S HA 0.602 5.073 4.470 0.002 0.000 0.276 28 S C -1.358 173.043 174.600 -0.332 0.000 1.129 28 S CA -0.621 57.352 58.200 -0.379 0.000 0.931 28 S CB 0.674 63.755 63.200 -0.197 0.000 1.068 28 S HN 0.744 nan 8.310 nan 0.000 0.480 29 V N 1.781 121.606 119.914 -0.148 0.000 2.735 29 V HA 0.753 4.874 4.120 0.002 0.000 0.310 29 V C -0.618 175.477 176.094 0.002 0.000 1.061 29 V CA -0.971 61.270 62.300 -0.099 0.000 0.913 29 V CB 1.490 33.268 31.823 -0.075 0.000 1.005 29 V HN 0.952 nan 8.190 nan 0.000 0.428 30 E N 2.678 122.885 120.200 0.011 0.000 2.366 30 E HA 0.586 4.937 4.350 0.002 0.000 0.266 30 E C 0.148 176.763 176.600 0.024 0.000 1.051 30 E CA -0.202 56.212 56.400 0.023 0.000 0.884 30 E CB 1.378 31.088 29.700 0.018 0.000 1.006 30 E HN 1.036 nan 8.360 nan 0.000 0.417 31 T N -1.603 112.960 114.554 0.015 0.000 2.838 31 T HA 0.342 4.693 4.350 0.002 0.000 0.292 31 T C -2.246 172.377 174.700 -0.128 0.000 1.113 31 T CA -1.894 60.200 62.100 -0.010 0.000 1.008 31 T CB 1.261 70.177 68.868 0.081 0.000 1.259 31 T HN 0.069 nan 8.240 nan 0.000 0.520 32 P HA 0.089 nan 4.420 nan 0.000 0.228 32 P C -0.035 176.858 177.300 -0.678 0.000 1.151 32 P CA 0.860 63.610 63.100 -0.583 0.000 0.770 32 P CB -0.222 30.923 31.700 -0.925 0.000 0.786 33 Y N -1.738 118.548 120.300 -0.024 0.000 2.612 33 Y HA 0.542 5.093 4.550 0.002 0.000 0.250 33 Y C 1.393 177.257 175.900 -0.060 0.000 1.175 33 Y CA 0.043 58.107 58.100 -0.061 0.000 1.205 33 Y CB 0.303 38.720 38.460 -0.071 0.000 1.201 33 Y HN -0.074 nan 8.280 nan 0.000 0.532 34 G N -0.432 108.405 108.800 0.062 0.000 2.353 34 G HA2 -0.033 3.928 3.960 0.002 0.000 0.615 34 G HA3 -0.033 3.928 3.960 0.002 0.000 0.615 34 G C -0.996 173.958 174.900 0.090 0.000 1.280 34 G CA -0.861 44.289 45.100 0.085 0.000 1.000 34 G HN -0.027 nan 8.290 nan 0.000 0.516 35 S N -1.683 114.082 115.700 0.107 0.000 2.601 35 S HA 0.662 5.133 4.470 0.002 0.000 0.271 35 S C -0.077 174.589 174.600 0.110 0.000 1.305 35 S CA 0.232 58.486 58.200 0.090 0.000 1.022 35 S CB 1.369 64.616 63.200 0.078 0.000 0.940 35 S HN 1.744 nan 8.310 nan 0.000 0.525 36 V N 3.449 123.425 119.914 0.102 0.000 2.841 36 V HA 0.632 4.753 4.120 0.002 0.000 0.310 36 V C -0.591 175.580 176.094 0.128 0.000 1.090 36 V CA -0.300 62.081 62.300 0.135 0.000 0.930 36 V CB 2.474 34.393 31.823 0.159 0.000 1.014 36 V HN 0.901 nan 8.190 nan 0.000 0.425 37 T N 7.125 121.742 114.554 0.105 0.000 2.855 37 T HA 0.824 5.175 4.350 0.002 0.000 0.281 37 T C -0.990 173.774 174.700 0.106 0.000 1.007 37 T CA -0.068 62.019 62.100 -0.022 0.000 1.009 37 T CB 0.976 69.821 68.868 -0.040 0.000 0.983 37 T HN 0.684 nan 8.240 nan 0.000 0.455 38 F N -0.834 119.095 119.950 -0.035 0.000 2.662 38 F HA 0.817 5.345 4.527 0.001 0.000 0.312 38 F C -0.686 175.112 175.800 -0.003 0.000 1.113 38 F CA -1.145 56.837 58.000 -0.029 0.000 0.951 38 F CB 1.040 40.008 39.000 -0.054 0.000 1.344 38 F HN 0.331 nan 8.300 nan 0.000 0.462 39 T N 1.402 116.046 114.554 0.149 0.000 2.861 39 T HA 0.656 5.007 4.350 0.002 0.000 0.287 39 T C -1.239 173.510 174.700 0.082 0.000 1.003 39 T CA -0.701 61.412 62.100 0.022 0.000 0.977 39 T CB 1.911 70.739 68.868 -0.068 0.000 0.996 39 T HN 0.602 nan 8.240 nan 0.000 0.448 40 V N 3.598 123.526 119.914 0.023 0.000 2.417 40 V HA 0.533 4.654 4.120 0.002 0.000 0.291 40 V C -1.269 174.786 176.094 -0.064 0.000 1.024 40 V CA -0.809 61.549 62.300 0.096 0.000 0.861 40 V CB 0.697 32.651 31.823 0.218 0.000 0.985 40 V HN 0.822 nan 8.190 nan 0.000 0.436 41 Y N 1.783 122.141 120.300 0.097 0.000 2.485 41 Y HA 0.830 5.382 4.550 0.002 0.000 0.345 41 Y C 0.644 176.613 175.900 0.115 0.000 0.998 41 Y CA 0.033 58.201 58.100 0.113 0.000 1.059 41 Y CB 2.396 40.939 38.460 0.139 0.000 1.234 41 Y HN 0.980 nan 8.280 nan 0.000 0.461 42 G N 0.651 109.618 108.800 0.280 0.000 2.650 42 G HA2 -0.062 3.899 3.960 0.002 0.000 0.686 42 G HA3 -0.062 3.899 3.960 0.002 0.000 0.686 42 G C -0.613 174.371 174.900 0.140 0.000 1.205 42 G CA -0.682 44.539 45.100 0.202 0.000 0.781 42 G HN 0.723 nan 8.290 nan 0.000 0.648 43 T N 1.823 116.439 114.554 0.103 0.000 2.930 43 T HA 0.523 4.874 4.350 0.002 0.000 0.306 43 T C -1.581 173.149 174.700 0.050 0.000 1.045 43 T CA -0.387 61.755 62.100 0.070 0.000 1.134 43 T CB 0.207 69.105 68.868 0.049 0.000 0.961 43 T HN 0.507 nan 8.240 nan 0.000 0.545 44 P HA 0.237 nan 4.420 nan 0.000 0.260 44 P C -1.343 175.941 177.300 -0.026 0.000 1.172 44 P CA 0.073 63.190 63.100 0.028 0.000 0.760 44 P CB 0.311 32.038 31.700 0.045 0.000 0.773 45 A N 5.588 128.358 122.820 -0.083 0.000 3.030 45 A HA 0.455 4.776 4.320 0.002 0.000 0.335 45 A C -1.842 175.654 177.584 -0.146 0.000 1.089 45 A CA -0.937 51.023 52.037 -0.128 0.000 0.807 45 A CB 0.561 19.451 19.000 -0.184 0.000 1.099 45 A HN 0.301 nan 8.150 nan 0.000 0.474 46 P HA 0.024 nan 4.420 nan 0.000 0.231 46 P C 1.257 178.520 177.300 -0.061 0.000 1.168 46 P CA 1.183 64.238 63.100 -0.075 0.000 0.779 46 P CB 0.386 32.069 31.700 -0.028 0.000 0.844 47 A N -0.701 122.081 122.820 -0.064 0.000 2.235 47 A HA 0.067 4.388 4.320 0.002 0.000 0.208 47 A C 0.983 178.555 177.584 -0.021 0.000 1.172 47 A CA 0.483 52.498 52.037 -0.036 0.000 0.786 47 A CB -0.478 18.500 19.000 -0.036 0.000 0.804 47 A HN 0.109 nan 8.150 nan 0.000 0.479 48 R N -0.288 120.166 120.500 -0.077 0.000 2.725 48 R HA 0.398 4.739 4.340 0.002 0.000 0.277 48 R C -3.025 173.240 176.300 -0.059 0.000 0.987 48 R CA -2.044 54.007 56.100 -0.082 0.000 0.901 48 R CB 1.925 32.023 30.300 -0.337 0.000 1.207 48 R HN 0.042 nan 8.270 nan 0.000 0.463 49 P HA 0.069 nan 4.420 nan 0.000 0.272 49 P C -0.913 176.389 177.300 0.003 0.000 1.230 49 P CA -0.239 62.875 63.100 0.023 0.000 0.788 49 P CB 0.713 32.470 31.700 0.096 0.000 0.949 50 A N 2.716 125.476 122.820 -0.100 0.000 2.354 50 A HA 0.392 4.713 4.320 0.002 0.000 0.269 50 A C 0.442 178.013 177.584 -0.021 0.000 1.109 50 A CA -0.689 51.287 52.037 -0.102 0.000 0.800 50 A CB -0.367 18.541 19.000 -0.153 0.000 1.045 50 A HN 0.489 nan 8.150 nan 0.000 0.489 51 I N 2.373 122.922 120.570 -0.035 0.000 2.322 51 I HA 0.191 4.362 4.170 0.002 0.000 0.292 51 I C -0.195 175.837 176.117 -0.143 0.000 1.060 51 I CA 0.223 61.488 61.300 -0.058 0.000 1.309 51 I CB 0.502 38.490 38.000 -0.020 0.000 1.415 51 I HN 0.550 nan 8.210 nan 0.000 0.492 52 L N 7.869 129.028 121.223 -0.108 0.000 2.313 52 L HA 0.530 4.871 4.340 0.002 0.000 0.283 52 L C 0.254 177.037 176.870 -0.145 0.000 1.013 52 L CA -0.152 54.598 54.840 -0.150 0.000 0.816 52 L CB 1.488 43.495 42.059 -0.086 0.000 1.236 52 L HN 0.657 nan 8.230 nan 0.000 0.419 53 T N 1.058 115.487 114.554 -0.207 0.000 2.895 53 T HA 0.487 4.838 4.350 0.002 0.000 0.283 53 T C -1.016 173.754 174.700 0.117 0.000 1.014 53 T CA -0.516 61.468 62.100 -0.193 0.000 1.037 53 T CB 1.529 70.043 68.868 -0.590 0.000 1.006 53 T HN 0.459 nan 8.240 nan 0.000 0.468 54 Y N 2.746 123.176 120.300 0.216 0.000 2.354 54 Y HA 0.407 4.958 4.550 0.002 0.000 0.330 54 Y C 0.047 176.195 175.900 0.413 0.000 1.011 54 Y CA -1.123 57.129 58.100 0.253 0.000 1.099 54 Y CB 1.262 39.791 38.460 0.116 0.000 1.179 54 Y HN 1.086 nan 8.280 nan 0.000 0.442 55 H N 0.903 120.314 119.070 0.569 0.000 2.505 55 H HA 0.470 5.027 4.556 0.002 0.000 0.358 55 H C -0.591 174.978 175.328 0.401 0.000 1.304 55 H CA -0.758 55.522 56.048 0.386 0.000 1.393 55 H CB 0.711 30.617 29.762 0.240 0.000 1.591 55 H HN 0.460 nan 8.280 nan 0.000 0.595 56 D N -0.403 120.195 120.400 0.330 0.000 2.387 56 D HA 0.142 4.783 4.640 0.002 0.000 0.251 56 D C -0.283 176.182 176.300 0.276 0.000 1.141 56 D CA -0.701 53.414 54.000 0.192 0.000 0.987 56 D CB 1.261 42.075 40.800 0.022 0.000 1.116 56 D HN 0.392 nan 8.370 nan 0.000 0.491 57 V N 1.402 121.251 119.914 -0.108 0.000 2.540 57 V HA 0.393 4.514 4.120 0.002 0.000 0.297 57 V C 1.581 177.701 176.094 0.043 0.000 1.024 57 V CA 1.346 63.524 62.300 -0.203 0.000 1.105 57 V CB 0.390 31.961 31.823 -0.420 0.000 0.938 57 V HN 0.924 nan 8.190 nan 0.000 0.482 58 G N 3.821 112.702 108.800 0.135 0.000 2.238 58 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 58 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 58 G C -0.093 174.856 174.900 0.082 0.000 0.996 58 G CA 0.031 45.169 45.100 0.064 0.000 0.632 58 G HN 0.530 nan 8.290 nan 0.000 0.503 59 L N 0.574 121.879 121.223 0.136 0.000 2.299 59 L HA 0.752 5.093 4.340 0.002 0.000 0.268 59 L C 0.299 177.040 176.870 -0.216 0.000 1.012 59 L CA -0.901 53.958 54.840 0.032 0.000 0.816 59 L CB 1.574 43.675 42.059 0.069 0.000 1.355 59 L HN 0.432 nan 8.230 nan 0.000 0.457 60 N N -1.753 116.720 118.700 -0.378 0.000 3.229 60 N HA 0.100 4.841 4.740 0.002 0.000 0.315 60 N C 0.359 175.672 175.510 -0.328 0.000 1.520 60 N CA -0.794 51.811 53.050 -0.741 0.000 0.769 60 N CB 0.120 38.398 38.487 -0.350 0.000 1.766 60 N HN 0.604 nan 8.380 nan 0.000 0.618 61 Y N 0.299 120.498 120.300 -0.168 0.000 2.114 61 Y HA -0.142 4.409 4.550 0.001 0.000 0.282 61 Y C 2.210 178.129 175.900 0.031 0.000 1.165 61 Y CA 2.547 60.694 58.100 0.079 0.000 1.148 61 Y CB -0.179 38.344 38.460 0.105 0.000 0.972 61 Y HN 0.703 nan 8.280 nan 0.000 0.504 62 K N 0.053 120.231 120.400 -0.370 0.000 2.032 62 K HA -0.182 4.139 4.320 0.002 0.000 0.209 62 K C 2.163 178.583 176.600 -0.302 0.000 1.048 62 K CA 2.084 58.113 56.287 -0.430 0.000 0.927 62 K CB -0.404 32.009 32.500 -0.145 0.000 0.712 62 K HN 0.525 nan 8.250 nan 0.000 0.441 63 S N -0.743 114.844 115.700 -0.188 0.000 2.527 63 S HA -0.067 4.404 4.470 0.002 0.000 0.222 63 S C 2.094 176.703 174.600 0.014 0.000 0.985 63 S CA 0.517 58.673 58.200 -0.073 0.000 0.921 63 S CB -0.188 62.948 63.200 -0.107 0.000 0.772 63 S HN 0.487 nan 8.310 nan 0.000 0.529 64 C N -0.456 118.762 119.300 -0.136 0.000 2.469 64 C HA 0.492 4.953 4.460 0.002 0.000 0.309 64 C C 1.440 176.205 174.990 -0.374 0.000 1.385 64 C CA -0.006 58.853 59.018 -0.265 0.000 1.890 64 C CB -0.750 26.794 27.740 -0.326 0.000 2.245 64 C HN 0.554 nan 8.230 nan 0.000 0.530 65 F N 0.055 119.925 119.950 -0.133 0.000 2.778 65 F HA 0.275 4.803 4.527 0.001 0.000 0.314 65 F C 2.136 177.855 175.800 -0.136 0.000 1.073 65 F CA 0.251 58.235 58.000 -0.027 0.000 1.218 65 F CB -0.649 38.435 39.000 0.141 0.000 1.037 65 F HN 0.171 nan 8.300 nan 0.000 0.594 66 Q N 1.319 120.860 119.800 -0.432 0.000 2.077 66 Q HA -0.174 4.168 4.340 0.002 0.000 0.206 66 Q C -0.868 175.124 176.000 -0.013 0.000 0.989 66 Q CA 2.252 57.850 55.803 -0.342 0.000 0.853 66 Q CB -0.947 27.499 28.738 -0.487 0.000 0.907 66 Q HN 0.168 nan 8.270 nan 0.000 0.418 67 P HA -0.167 nan 4.420 nan 0.000 0.216 67 P C 1.209 178.556 177.300 0.079 0.000 1.150 67 P CA 0.910 64.034 63.100 0.040 0.000 0.837 67 P CB -0.089 31.618 31.700 0.012 0.000 0.786 68 L N -1.733 119.552 121.223 0.104 0.000 2.005 68 L HA -0.039 4.302 4.340 0.002 0.000 0.207 68 L C 2.099 179.009 176.870 0.067 0.000 1.072 68 L CA 1.897 56.776 54.840 0.064 0.000 0.744 68 L CB -1.334 40.793 42.059 0.114 0.000 0.895 68 L HN -0.180 nan 8.230 nan 0.000 0.433 69 F N -0.335 119.673 119.950 0.097 0.000 2.407 69 F HA -0.069 4.459 4.527 0.002 0.000 0.299 69 F C 2.450 178.292 175.800 0.070 0.000 1.097 69 F CA 1.023 59.074 58.000 0.084 0.000 1.422 69 F CB -0.345 38.690 39.000 0.057 0.000 1.067 69 F HN 0.241 nan 8.300 nan 0.000 0.539 70 Q N -0.968 118.954 119.800 0.204 0.000 2.424 70 Q HA -0.035 4.306 4.340 0.002 0.000 0.204 70 Q C 0.287 176.380 176.000 0.154 0.000 0.933 70 Q CA -0.154 55.732 55.803 0.139 0.000 0.929 70 Q CB -0.023 28.780 28.738 0.108 0.000 1.037 70 Q HN 0.229 nan 8.270 nan 0.000 0.511 71 F N 2.468 122.421 119.950 0.006 0.000 2.608 71 F HA -0.091 4.437 4.527 0.003 0.000 0.380 71 F C 1.165 176.959 175.800 -0.010 0.000 1.083 71 F CA 0.284 58.277 58.000 -0.012 0.000 1.266 71 F CB 0.650 39.628 39.000 -0.037 0.000 1.076 71 F HN 0.001 nan 8.300 nan 0.000 0.574 72 E N 2.303 122.162 120.200 -0.568 0.000 2.097 72 E HA -0.258 4.093 4.350 0.002 0.000 0.196 72 E C 1.433 177.806 176.600 -0.378 0.000 1.000 72 E CA 1.953 58.106 56.400 -0.412 0.000 0.804 72 E CB -0.046 29.410 29.700 -0.406 0.000 0.740 72 E HN 0.700 nan 8.360 nan 0.000 0.454 73 D N 0.045 120.066 120.400 -0.632 0.000 2.144 73 D HA -0.153 4.488 4.640 0.002 0.000 0.199 73 D C 1.779 178.047 176.300 -0.053 0.000 0.984 73 D CA 0.921 54.765 54.000 -0.259 0.000 0.834 73 D CB -0.098 40.624 40.800 -0.129 0.000 0.955 73 D HN 0.068 nan 8.370 nan 0.000 0.465 74 M N 0.386 119.999 119.600 0.022 0.000 2.123 74 M HA -0.102 4.379 4.480 0.002 0.000 0.263 74 M C 1.768 178.080 176.300 0.021 0.000 1.069 74 M CA 1.310 56.625 55.300 0.024 0.000 1.133 74 M CB -0.224 32.344 32.600 -0.052 0.000 1.356 74 M HN -0.204 nan 8.290 nan 0.000 0.415 75 Q N 0.558 120.368 119.800 0.017 0.000 2.096 75 Q HA -0.251 4.090 4.340 0.002 0.000 0.208 75 Q C 2.026 178.058 176.000 0.052 0.000 0.993 75 Q CA 2.321 58.154 55.803 0.050 0.000 0.862 75 Q CB -0.671 28.083 28.738 0.028 0.000 0.915 75 Q HN 0.685 nan 8.270 nan 0.000 0.416 76 E N 0.347 120.554 120.200 0.012 0.000 2.070 76 E HA -0.202 4.149 4.350 0.002 0.000 0.197 76 E C 2.102 178.733 176.600 0.052 0.000 1.004 76 E CA 1.589 58.000 56.400 0.017 0.000 0.805 76 E CB -0.396 29.294 29.700 -0.017 0.000 0.744 76 E HN 0.584 nan 8.360 nan 0.000 0.451 77 I N -0.722 119.885 120.570 0.061 0.000 2.761 77 I HA -0.009 4.162 4.170 0.002 0.000 0.261 77 I C 2.165 178.389 176.117 0.178 0.000 1.198 77 I CA 0.765 62.118 61.300 0.088 0.000 1.482 77 I CB -0.225 37.803 38.000 0.047 0.000 1.100 77 I HN 0.036 nan 8.210 nan 0.000 0.445 78 I N -0.344 120.348 120.570 0.204 0.000 3.883 78 I HA 0.094 4.265 4.170 0.002 0.000 0.326 78 I C 2.181 178.497 176.117 0.330 0.000 1.283 78 I CA -0.012 61.487 61.300 0.332 0.000 1.161 78 I CB -0.451 37.725 38.000 0.294 0.000 1.012 78 I HN 0.310 nan 8.210 nan 0.000 0.421 79 Q N 1.351 121.273 119.800 0.203 0.000 2.234 79 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 79 Q C 0.598 176.650 176.000 0.086 0.000 0.980 79 Q CA 1.518 57.399 55.803 0.130 0.000 0.869 79 Q CB -0.580 28.206 28.738 0.080 0.000 0.912 79 Q HN 0.512 nan 8.270 nan 0.000 0.436 80 N N -0.328 118.392 118.700 0.033 0.000 2.279 80 N HA 0.236 4.977 4.740 0.002 0.000 0.226 80 N C -1.303 173.990 175.510 -0.362 0.000 1.126 80 N CA 0.133 53.088 53.050 -0.159 0.000 0.846 80 N CB 0.339 38.679 38.487 -0.244 0.000 1.050 80 N HN 0.122 nan 8.380 nan 0.000 0.502 81 F N -0.581 119.349 119.950 -0.032 0.000 2.561 81 F HA 0.395 4.923 4.527 0.001 0.000 0.321 81 F C 0.327 176.112 175.800 -0.024 0.000 1.065 81 F CA -1.191 56.771 58.000 -0.063 0.000 0.934 81 F CB 1.540 40.510 39.000 -0.051 0.000 1.215 81 F HN -0.323 nan 8.300 nan 0.000 0.471 82 V N 3.023 123.012 119.914 0.124 0.000 2.567 82 V HA 0.662 4.783 4.120 0.002 0.000 0.289 82 V C -0.812 175.331 176.094 0.082 0.000 1.049 82 V CA -0.450 61.903 62.300 0.088 0.000 0.969 82 V CB 1.342 33.170 31.823 0.007 0.000 0.995 82 V HN 0.736 nan 8.190 nan 0.000 0.471 83 R N 4.044 124.592 120.500 0.081 0.000 2.562 83 R HA 0.730 5.071 4.340 0.002 0.000 0.298 83 R C -1.349 174.837 176.300 -0.190 0.000 0.961 83 R CA -0.442 55.581 56.100 -0.129 0.000 0.881 83 R CB 2.190 32.375 30.300 -0.193 0.000 1.159 83 R HN 0.568 nan 8.270 nan 0.000 0.450 84 V N 4.173 123.885 119.914 -0.335 0.000 2.376 84 V HA 0.313 4.434 4.120 0.002 0.000 0.287 84 V C -0.650 175.212 176.094 -0.387 0.000 1.015 84 V CA -0.810 61.374 62.300 -0.193 0.000 0.834 84 V CB 1.189 32.974 31.823 -0.063 0.000 1.001 84 V HN 0.693 nan 8.190 nan 0.000 0.428 85 H N 3.575 122.580 119.070 -0.108 0.000 2.541 85 H HA 0.471 5.028 4.556 0.002 0.000 0.316 85 H C -0.459 174.822 175.328 -0.078 0.000 1.043 85 H CA -0.363 55.528 56.048 -0.261 0.000 1.232 85 H CB 2.074 31.365 29.762 -0.786 0.000 1.406 85 H HN 0.386 nan 8.280 nan 0.000 0.469 86 V N 4.186 124.132 119.914 0.053 0.000 2.509 86 V HA 0.057 4.179 4.120 0.002 0.000 0.284 86 V C 0.496 176.616 176.094 0.044 0.000 1.047 86 V CA -0.562 61.736 62.300 -0.003 0.000 0.952 86 V CB 1.487 33.166 31.823 -0.240 0.000 0.988 86 V HN 0.667 nan 8.190 nan 0.000 0.469 87 D N 3.544 123.999 120.400 0.092 0.000 2.280 87 D HA 0.507 5.148 4.640 0.002 0.000 0.236 87 D C 0.283 176.648 176.300 0.110 0.000 1.082 87 D CA 0.012 54.117 54.000 0.175 0.000 0.834 87 D CB 2.014 42.883 40.800 0.115 0.000 1.100 87 D HN 0.718 nan 8.370 nan 0.000 0.486 88 A N 4.006 126.948 122.820 0.203 0.000 2.507 88 A HA 0.265 4.586 4.320 0.002 0.000 0.235 88 A C -2.142 175.549 177.584 0.178 0.000 1.070 88 A CA -0.773 51.296 52.037 0.053 0.000 0.768 88 A CB -0.314 18.592 19.000 -0.156 0.000 1.011 88 A HN 0.308 nan 8.150 nan 0.000 0.502 89 P HA 0.178 nan 4.420 nan 0.000 0.260 89 P C 0.980 178.593 177.300 0.523 0.000 1.172 89 P CA 2.121 65.412 63.100 0.318 0.000 0.760 89 P CB 0.356 32.167 31.700 0.186 0.000 0.773 90 G N 3.098 112.090 108.800 0.320 0.000 2.179 90 G HA2 -0.281 3.680 3.960 0.002 0.000 0.260 90 G HA3 -0.281 3.680 3.960 0.002 0.000 0.260 90 G C 0.694 175.598 174.900 0.006 0.000 0.977 90 G CA 0.131 45.238 45.100 0.012 0.000 0.641 90 G HN 0.425 nan 8.290 nan 0.000 0.533 91 M N 0.798 120.446 119.600 0.081 0.000 2.421 91 M HA 0.218 4.699 4.480 0.002 0.000 0.258 91 M C 1.218 177.509 176.300 -0.014 0.000 1.122 91 M CA 0.425 55.751 55.300 0.043 0.000 1.078 91 M CB -0.461 32.204 32.600 0.108 0.000 1.380 91 M HN 0.565 nan 8.290 nan 0.000 0.499 92 E N 1.992 122.193 120.200 0.002 0.000 2.422 92 E HA 0.036 4.387 4.350 0.002 0.000 0.260 92 E C -0.545 176.037 176.600 -0.031 0.000 1.108 92 E CA 0.085 56.481 56.400 -0.007 0.000 0.943 92 E CB 0.718 30.417 29.700 -0.001 0.000 0.961 92 E HN 0.273 nan 8.360 nan 0.000 0.443 93 E N 0.222 120.408 120.200 -0.023 0.000 2.465 93 E HA 0.115 4.466 4.350 0.002 0.000 0.260 93 E C 0.669 177.243 176.600 -0.044 0.000 0.980 93 E CA 1.098 57.478 56.400 -0.033 0.000 0.927 93 E CB 0.071 29.760 29.700 -0.019 0.000 0.934 93 E HN 0.813 nan 8.360 nan 0.000 0.459 94 G N 2.375 111.144 108.800 -0.053 0.000 2.160 94 G HA2 -0.314 3.647 3.960 0.002 0.000 0.251 94 G HA3 -0.314 3.647 3.960 0.002 0.000 0.251 94 G C 0.384 175.238 174.900 -0.078 0.000 1.008 94 G CA 0.138 45.202 45.100 -0.060 0.000 0.724 94 G HN 0.775 nan 8.290 nan 0.000 0.514 95 A N 0.677 123.441 122.820 -0.094 0.000 2.462 95 A HA 0.623 4.944 4.320 0.002 0.000 0.243 95 A C -0.551 176.920 177.584 -0.189 0.000 1.076 95 A CA -0.190 51.763 52.037 -0.139 0.000 0.773 95 A CB 0.259 19.165 19.000 -0.157 0.000 1.010 95 A HN 0.391 nan 8.150 nan 0.000 0.493 96 P HA 0.284 nan 4.420 nan 0.000 0.274 96 P C -0.676 176.373 177.300 -0.418 0.000 1.237 96 P CA -0.284 62.671 63.100 -0.243 0.000 0.793 96 P CB 0.688 32.278 31.700 -0.184 0.000 0.977 97 V N 2.942 122.680 119.914 -0.294 0.000 2.461 97 V HA 0.103 4.224 4.120 0.002 0.000 0.275 97 V C 0.516 176.456 176.094 -0.256 0.000 1.047 97 V CA -0.205 61.919 62.300 -0.293 0.000 0.955 97 V CB -0.686 31.062 31.823 -0.125 0.000 0.988 97 V HN 0.312 nan 8.190 nan 0.000 0.471 98 F N 6.916 126.795 119.950 -0.119 0.000 2.518 98 F HA 0.317 4.845 4.527 0.002 0.000 0.359 98 F C -1.097 174.679 175.800 -0.040 0.000 1.118 98 F CA -2.088 55.788 58.000 -0.206 0.000 1.287 98 F CB -0.285 38.453 39.000 -0.437 0.000 1.132 98 F HN 0.348 nan 8.300 nan 0.000 0.587 99 P HA 0.134 nan 4.420 nan 0.000 0.274 99 P C -0.604 176.821 177.300 0.207 0.000 1.246 99 P CA -0.570 62.638 63.100 0.179 0.000 0.795 99 P CB 0.910 32.710 31.700 0.168 0.000 1.006 100 L N 0.940 122.252 121.223 0.149 0.000 2.559 100 L HA 0.223 4.564 4.340 0.002 0.000 0.282 100 L C 1.369 178.329 176.870 0.150 0.000 1.232 100 L CA 2.257 57.181 54.840 0.139 0.000 0.885 100 L CB -0.859 41.258 42.059 0.097 0.000 1.131 100 L HN 0.868 nan 8.230 nan 0.000 0.498 101 G N 2.335 111.224 108.800 0.149 0.000 2.194 101 G HA2 -0.343 3.618 3.960 0.002 0.000 0.236 101 G HA3 -0.343 3.618 3.960 0.002 0.000 0.236 101 G C 0.103 175.081 174.900 0.130 0.000 0.987 101 G CA 0.116 45.286 45.100 0.117 0.000 0.635 101 G HN 0.860 nan 8.290 nan 0.000 0.520 102 Y N 2.995 123.338 120.300 0.072 0.000 2.717 102 Y HA 0.366 4.917 4.550 0.002 0.000 0.330 102 Y C 1.014 176.929 175.900 0.024 0.000 1.217 102 Y CA 0.617 58.737 58.100 0.033 0.000 1.506 102 Y CB 0.546 39.028 38.460 0.036 0.000 1.268 102 Y HN 0.344 nan 8.280 nan 0.000 0.561 103 Q N 7.043 126.495 119.800 -0.579 0.000 2.441 103 Q HA 0.053 4.394 4.340 0.002 0.000 0.234 103 Q C -1.187 174.591 176.000 -0.369 0.000 1.078 103 Q CA -0.485 55.117 55.803 -0.334 0.000 0.907 103 Q CB 0.535 29.097 28.738 -0.293 0.000 1.269 103 Q HN 0.666 nan 8.270 nan 0.000 0.502 104 Y N 3.953 124.200 120.300 -0.089 0.000 2.411 104 Y HA 0.104 4.655 4.550 0.002 0.000 0.333 104 Y C -1.927 173.974 175.900 0.003 0.000 1.186 104 Y CA -1.593 56.537 58.100 0.050 0.000 1.381 104 Y CB 0.534 39.103 38.460 0.181 0.000 1.273 104 Y HN 0.453 nan 8.280 nan 0.000 0.546 105 P HA 0.028 nan 4.420 nan 0.000 0.267 105 P C -0.841 176.426 177.300 -0.055 0.000 1.200 105 P CA -0.065 62.884 63.100 -0.251 0.000 0.772 105 P CB 0.505 31.996 31.700 -0.348 0.000 0.855 106 S N 1.973 117.634 115.700 -0.065 0.000 2.617 106 S HA 0.164 4.635 4.470 0.002 0.000 0.259 106 S C 1.408 176.006 174.600 -0.005 0.000 1.301 106 S CA -0.590 57.607 58.200 -0.005 0.000 0.984 106 S CB 0.002 63.174 63.200 -0.047 0.000 0.954 106 S HN 0.319 nan 8.310 nan 0.000 0.572 107 L N 0.234 121.468 121.223 0.018 0.000 2.083 107 L HA -0.122 4.220 4.340 0.002 0.000 0.209 107 L C 2.128 179.029 176.870 0.051 0.000 1.083 107 L CA 1.503 56.373 54.840 0.051 0.000 0.752 107 L CB -0.863 41.176 42.059 -0.032 0.000 0.899 107 L HN 0.654 nan 8.230 nan 0.000 0.433 108 D N -0.025 120.391 120.400 0.026 0.000 2.097 108 D HA -0.197 4.444 4.640 0.002 0.000 0.195 108 D C 2.319 178.548 176.300 -0.119 0.000 0.989 108 D CA 1.199 55.199 54.000 -0.001 0.000 0.827 108 D CB -0.143 40.649 40.800 -0.012 0.000 0.966 108 D HN 0.375 nan 8.370 nan 0.000 0.456 109 Q N -0.187 119.448 119.800 -0.276 0.000 2.167 109 Q HA -0.005 4.336 4.340 0.002 0.000 0.202 109 Q C 2.417 178.155 176.000 -0.437 0.000 0.970 109 Q CA 0.471 55.873 55.803 -0.669 0.000 0.855 109 Q CB 0.025 28.137 28.738 -1.045 0.000 0.911 109 Q HN 0.309 nan 8.270 nan 0.000 0.438 110 L N 0.051 121.152 121.223 -0.205 0.000 2.083 110 L HA -0.170 4.171 4.340 0.002 0.000 0.209 110 L C 2.447 179.297 176.870 -0.034 0.000 1.083 110 L CA 0.940 55.733 54.840 -0.079 0.000 0.752 110 L CB -0.533 41.508 42.059 -0.031 0.000 0.899 110 L HN 0.232 nan 8.230 nan 0.000 0.433 111 A N -0.493 122.311 122.820 -0.026 0.000 1.969 111 A HA -0.200 4.121 4.320 0.002 0.000 0.218 111 A C 1.763 179.455 177.584 0.181 0.000 1.169 111 A CA 1.640 53.719 52.037 0.070 0.000 0.635 111 A CB -0.397 18.671 19.000 0.113 0.000 0.810 111 A HN 0.327 nan 8.150 nan 0.000 0.445 112 D N -0.626 119.845 120.400 0.118 0.000 2.371 112 D HA -0.026 4.615 4.640 0.002 0.000 0.221 112 D C 1.651 178.104 176.300 0.255 0.000 0.986 112 D CA 0.721 54.852 54.000 0.220 0.000 0.899 112 D CB -0.184 40.739 40.800 0.204 0.000 0.902 112 D HN 0.504 nan 8.370 nan 0.000 0.530 113 M N -0.510 119.200 119.600 0.183 0.000 2.447 113 M HA 0.056 4.537 4.480 0.002 0.000 0.264 113 M C 1.908 178.252 176.300 0.074 0.000 1.095 113 M CA 0.405 55.808 55.300 0.171 0.000 1.125 113 M CB 0.312 33.008 32.600 0.160 0.000 1.389 113 M HN -0.020 nan 8.290 nan 0.000 0.459 114 I N 0.416 121.002 120.570 0.027 0.000 2.252 114 I HA -0.187 3.985 4.170 0.002 0.000 0.245 114 I C -0.691 175.343 176.117 -0.139 0.000 1.102 114 I CA 1.306 62.511 61.300 -0.158 0.000 1.385 114 I CB -1.584 36.128 38.000 -0.480 0.000 1.064 114 I HN 0.130 nan 8.210 nan 0.000 0.414 115 P HA -0.155 nan 4.420 nan 0.000 0.216 115 P C 1.710 178.998 177.300 -0.020 0.000 1.153 115 P CA 1.484 64.581 63.100 -0.006 0.000 0.858 115 P CB -0.170 31.524 31.700 -0.010 0.000 0.789 116 C N -1.501 117.803 119.300 0.006 0.000 2.413 116 C HA -0.079 4.382 4.460 0.002 0.000 0.277 116 C C 2.741 177.720 174.990 -0.018 0.000 1.265 116 C CA 0.615 59.642 59.018 0.016 0.000 1.752 116 C CB -1.628 26.137 27.740 0.042 0.000 1.998 116 C HN 0.121 nan 8.230 nan 0.000 0.489 117 V N 0.977 120.812 119.914 -0.131 0.000 2.307 117 V HA -0.198 3.923 4.120 0.002 0.000 0.245 117 V C 2.384 178.307 176.094 -0.286 0.000 1.045 117 V CA 1.848 63.933 62.300 -0.360 0.000 1.024 117 V CB -0.592 30.854 31.823 -0.629 0.000 0.651 117 V HN 0.547 nan 8.190 nan 0.000 0.449 118 L N -0.714 120.393 121.223 -0.194 0.000 2.056 118 L HA -0.213 4.128 4.340 0.002 0.000 0.207 118 L C 2.664 179.481 176.870 -0.088 0.000 1.078 118 L CA 1.540 56.308 54.840 -0.119 0.000 0.749 118 L CB -0.645 41.401 42.059 -0.022 0.000 0.901 118 L HN 0.350 nan 8.230 nan 0.000 0.433 119 Q N -0.891 118.885 119.800 -0.041 0.000 2.096 119 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 119 Q C 2.114 178.099 176.000 -0.025 0.000 0.982 119 Q CA 2.093 57.886 55.803 -0.017 0.000 0.850 119 Q CB -0.324 28.420 28.738 0.010 0.000 0.901 119 Q HN 0.451 nan 8.270 nan 0.000 0.422 120 Y N 0.710 120.934 120.300 -0.127 0.000 2.165 120 Y HA -0.209 4.342 4.550 0.002 0.000 0.286 120 Y C 1.574 177.338 175.900 -0.226 0.000 1.155 120 Y CA 1.424 59.452 58.100 -0.121 0.000 1.164 120 Y CB 0.080 38.516 38.460 -0.039 0.000 0.978 120 Y HN 0.031 nan 8.280 nan 0.000 0.513 121 L N 0.158 121.207 121.223 -0.290 0.000 2.558 121 L HA 0.010 4.351 4.340 0.002 0.000 0.225 121 L C 0.148 176.647 176.870 -0.618 0.000 1.128 121 L CA 0.751 55.170 54.840 -0.701 0.000 0.868 121 L CB -0.514 40.736 42.059 -1.349 0.000 1.006 121 L HN 0.290 nan 8.230 nan 0.000 0.454 122 N N -1.157 117.369 118.700 -0.291 0.000 2.754 122 N HA -0.203 4.538 4.740 0.002 0.000 0.248 122 N C -0.814 174.808 175.510 0.186 0.000 1.093 122 N CA 0.297 53.311 53.050 -0.060 0.000 0.699 122 N CB -1.085 37.377 38.487 -0.042 0.000 1.016 122 N HN 0.071 nan 8.380 nan 0.000 0.552 123 F N 0.031 119.965 119.950 -0.026 0.000 2.421 123 F HA 0.400 4.928 4.527 0.002 0.000 0.337 123 F C 1.792 177.592 175.800 -0.000 0.000 1.105 123 F CA -1.548 56.444 58.000 -0.014 0.000 1.049 123 F CB 1.509 40.493 39.000 -0.027 0.000 1.139 123 F HN 0.057 nan 8.300 nan 0.000 0.479 124 S N -0.518 115.300 115.700 0.198 0.000 2.497 124 S HA 0.143 4.614 4.470 0.002 0.000 0.221 124 S C 0.544 175.217 174.600 0.121 0.000 1.037 124 S CA 0.450 58.726 58.200 0.126 0.000 0.920 124 S CB -0.088 63.166 63.200 0.090 0.000 0.800 124 S HN 0.670 nan 8.310 nan 0.000 0.505 125 T N 0.546 115.165 114.554 0.108 0.000 2.903 125 T HA 0.778 5.129 4.350 0.002 0.000 0.299 125 T C -0.664 174.095 174.700 0.098 0.000 1.093 125 T CA -1.010 61.158 62.100 0.114 0.000 1.002 125 T CB 1.820 70.748 68.868 0.101 0.000 1.127 125 T HN 0.597 nan 8.240 nan 0.000 0.488 126 I N -1.336 119.309 120.570 0.126 0.000 3.074 126 I HA 0.762 4.933 4.170 0.002 0.000 0.310 126 I C -1.558 174.636 176.117 0.127 0.000 1.153 126 I CA -2.009 59.352 61.300 0.100 0.000 0.993 126 I CB 2.168 40.219 38.000 0.085 0.000 1.237 126 I HN 0.652 nan 8.210 nan 0.000 0.443 127 I N 2.676 123.310 120.570 0.108 0.000 2.355 127 I HA 0.519 4.690 4.170 0.002 0.000 0.288 127 I C 0.517 176.716 176.117 0.137 0.000 0.999 127 I CA -0.340 61.058 61.300 0.163 0.000 1.163 127 I CB 1.692 39.793 38.000 0.169 0.000 1.316 127 I HN 0.796 nan 8.210 nan 0.000 0.454 128 G N 5.570 114.464 108.800 0.156 0.000 2.377 128 G HA2 0.589 4.550 3.960 0.002 0.000 0.299 128 G HA3 0.589 4.550 3.960 0.002 0.000 0.299 128 G C -0.818 174.137 174.900 0.092 0.000 1.150 128 G CA -0.299 44.866 45.100 0.108 0.000 0.847 128 G HN 0.350 nan 8.290 nan 0.000 0.501 129 V N 1.390 121.318 119.914 0.024 0.000 2.443 129 V HA 0.819 4.940 4.120 0.002 0.000 0.293 129 V C 0.520 176.685 176.094 0.118 0.000 1.021 129 V CA -0.362 61.934 62.300 -0.006 0.000 0.848 129 V CB 1.337 33.052 31.823 -0.180 0.000 0.998 129 V HN 1.070 nan 8.190 nan 0.000 0.424 130 G N 2.776 111.728 108.800 0.252 0.000 2.612 130 G HA2 0.703 4.664 3.960 0.002 0.000 0.298 130 G HA3 0.703 4.664 3.960 0.002 0.000 0.298 130 G C -1.663 173.440 174.900 0.339 0.000 1.336 130 G CA -0.656 44.679 45.100 0.392 0.000 0.953 130 G HN 0.510 nan 8.290 nan 0.000 0.482 131 V N 1.474 121.562 119.914 0.289 0.000 2.487 131 V HA 0.751 4.872 4.120 0.002 0.000 0.298 131 V C 1.188 177.301 176.094 0.032 0.000 1.028 131 V CA 0.790 63.134 62.300 0.073 0.000 0.860 131 V CB 0.526 32.283 31.823 -0.109 0.000 0.991 131 V HN 1.889 nan 8.190 nan 0.000 0.427 132 G N 4.870 113.640 108.800 -0.050 0.000 2.602 132 G HA2 -0.258 3.703 3.960 0.002 0.000 0.310 132 G HA3 -0.258 3.703 3.960 0.002 0.000 0.310 132 G C 1.256 176.157 174.900 0.002 0.000 1.183 132 G CA 0.757 45.781 45.100 -0.127 0.000 0.979 132 G HN 1.519 nan 8.290 nan 0.000 0.545 133 A N 0.036 122.784 122.820 -0.120 0.000 1.940 133 A HA 0.213 4.534 4.320 0.002 0.000 0.219 133 A C 3.039 180.738 177.584 0.192 0.000 1.176 133 A CA 2.958 55.009 52.037 0.022 0.000 0.631 133 A CB -1.286 17.556 19.000 -0.263 0.000 0.814 133 A HN 2.175 nan 8.150 nan 0.000 0.446 134 G N -0.484 108.453 108.800 0.229 0.000 2.440 134 G HA2 -0.055 3.906 3.960 0.002 0.000 0.218 134 G HA3 -0.055 3.906 3.960 0.002 0.000 0.218 134 G C 1.728 176.743 174.900 0.192 0.000 1.154 134 G CA 1.570 46.831 45.100 0.268 0.000 0.767 134 G HN 0.830 nan 8.290 nan 0.000 0.552 135 A N -0.140 122.796 122.820 0.194 0.000 1.898 135 A HA 0.000 4.321 4.320 0.002 0.000 0.216 135 A C 2.200 179.890 177.584 0.177 0.000 1.181 135 A CA 1.659 53.798 52.037 0.171 0.000 0.620 135 A CB -0.693 18.389 19.000 0.137 0.000 0.819 135 A HN 0.453 nan 8.150 nan 0.000 0.442 136 Y N 0.590 120.943 120.300 0.088 0.000 2.128 136 Y HA -0.236 4.315 4.550 0.002 0.000 0.284 136 Y C 2.003 177.925 175.900 0.037 0.000 1.154 136 Y CA 1.879 60.025 58.100 0.077 0.000 1.149 136 Y CB -0.326 38.190 38.460 0.093 0.000 0.976 136 Y HN 0.279 nan 8.280 nan 0.000 0.505 137 I N -0.347 120.366 120.570 0.238 0.000 2.208 137 I HA -0.362 3.809 4.170 0.002 0.000 0.245 137 I C 2.234 178.358 176.117 0.012 0.000 1.097 137 I CA 1.550 62.871 61.300 0.035 0.000 1.363 137 I CB -0.409 37.383 38.000 -0.347 0.000 1.051 137 I HN 0.255 nan 8.210 nan 0.000 0.413 138 L N 0.011 121.259 121.223 0.041 0.000 2.156 138 L HA -0.100 4.241 4.340 0.002 0.000 0.208 138 L C 2.748 179.714 176.870 0.160 0.000 1.095 138 L CA 0.908 55.823 54.840 0.126 0.000 0.770 138 L CB -0.647 41.493 42.059 0.134 0.000 0.914 138 L HN 0.211 nan 8.230 nan 0.000 0.439 139 A N 0.446 123.318 122.820 0.086 0.000 1.873 139 A HA -0.222 4.099 4.320 0.002 0.000 0.215 139 A C 2.358 179.944 177.584 0.003 0.000 1.186 139 A CA 1.640 53.727 52.037 0.082 0.000 0.616 139 A CB -0.417 18.642 19.000 0.099 0.000 0.823 139 A HN 0.289 nan 8.150 nan 0.000 0.442 140 R N -1.093 119.329 120.500 -0.130 0.000 2.073 140 R HA -0.194 4.147 4.340 0.002 0.000 0.234 140 R C 1.950 178.252 176.300 0.003 0.000 1.134 140 R CA 2.224 58.248 56.100 -0.127 0.000 0.952 140 R CB -1.190 29.038 30.300 -0.121 0.000 0.850 140 R HN 0.578 nan 8.270 nan 0.000 0.433 141 Y N 0.368 120.667 120.300 -0.001 0.000 2.128 141 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 141 Y C 2.041 177.998 175.900 0.095 0.000 1.154 141 Y CA 2.083 60.230 58.100 0.077 0.000 1.149 141 Y CB -0.732 37.779 38.460 0.085 0.000 0.976 141 Y HN 0.194 nan 8.280 nan 0.000 0.505 142 A N 0.160 123.011 122.820 0.051 0.000 1.972 142 A HA -0.130 4.191 4.320 0.002 0.000 0.219 142 A C 2.275 179.819 177.584 -0.066 0.000 1.169 142 A CA 1.705 53.740 52.037 -0.004 0.000 0.635 142 A CB -1.052 18.018 19.000 0.115 0.000 0.810 142 A HN 0.578 nan 8.150 nan 0.000 0.446 143 L N -0.447 120.745 121.223 -0.052 0.000 2.093 143 L HA -0.146 4.195 4.340 0.002 0.000 0.208 143 L C 2.071 178.842 176.870 -0.165 0.000 1.085 143 L CA 0.964 55.764 54.840 -0.066 0.000 0.755 143 L CB -0.517 41.510 42.059 -0.054 0.000 0.904 143 L HN 0.349 nan 8.230 nan 0.000 0.435 144 N N -1.155 117.382 118.700 -0.272 0.000 2.300 144 N HA -0.069 4.672 4.740 0.002 0.000 0.179 144 N C 0.541 175.613 175.510 -0.730 0.000 1.016 144 N CA 1.030 53.789 53.050 -0.484 0.000 0.876 144 N CB 0.080 38.248 38.487 -0.533 0.000 0.979 144 N HN 0.350 nan 8.380 nan 0.000 0.432 145 H N -0.805 118.049 119.070 -0.359 0.000 2.511 145 H HA 0.208 4.765 4.556 0.002 0.000 0.228 145 H C -1.722 173.466 175.328 -0.234 0.000 1.424 145 H CA -1.117 54.731 56.048 -0.333 0.000 1.321 145 H CB 1.495 30.938 29.762 -0.531 0.000 1.720 145 H HN 0.148 nan 8.280 nan 0.000 0.512 146 P HA -0.134 nan 4.420 nan 0.000 0.223 146 P C 1.202 178.518 177.300 0.027 0.000 1.151 146 P CA 1.006 64.098 63.100 -0.015 0.000 0.787 146 P CB 0.378 32.068 31.700 -0.016 0.000 0.788 147 D N 0.060 120.481 120.400 0.035 0.000 2.264 147 D HA -0.117 4.524 4.640 0.002 0.000 0.208 147 D C 1.322 177.668 176.300 0.076 0.000 0.966 147 D CA 1.674 55.705 54.000 0.051 0.000 0.864 147 D CB -1.122 39.707 40.800 0.049 0.000 0.933 147 D HN 0.260 nan 8.370 nan 0.000 0.499 148 T N -2.085 112.527 114.554 0.097 0.000 3.060 148 T HA 0.250 4.601 4.350 0.002 0.000 0.249 148 T C 0.680 175.489 174.700 0.182 0.000 1.079 148 T CA -0.402 61.785 62.100 0.144 0.000 1.013 148 T CB 0.181 69.167 68.868 0.197 0.000 0.975 148 T HN -0.065 nan 8.240 nan 0.000 0.518 149 V N 2.251 122.261 119.914 0.160 0.000 2.334 149 V HA 0.338 4.459 4.120 0.002 0.000 0.281 149 V C 0.666 176.848 176.094 0.147 0.000 1.016 149 V CA -0.640 61.771 62.300 0.185 0.000 0.832 149 V CB 1.464 33.408 31.823 0.202 0.000 0.999 149 V HN 0.381 nan 8.190 nan 0.000 0.439 150 E N 3.380 123.674 120.200 0.157 0.000 2.318 150 E HA 0.278 4.629 4.350 0.002 0.000 0.193 150 E C 0.907 177.598 176.600 0.153 0.000 0.998 150 E CA 0.636 57.123 56.400 0.145 0.000 0.859 150 E CB 0.779 30.583 29.700 0.174 0.000 0.812 150 E HN 0.818 nan 8.360 nan 0.000 0.492 151 G N 0.446 109.373 108.800 0.212 0.000 2.519 151 G HA2 0.486 4.447 3.960 0.002 0.000 0.292 151 G HA3 0.486 4.447 3.960 0.002 0.000 0.292 151 G C -1.803 173.320 174.900 0.371 0.000 1.507 151 G CA -0.856 44.438 45.100 0.324 0.000 0.806 151 G HN -0.031 nan 8.290 nan 0.000 0.523 152 L N 0.427 121.884 121.223 0.390 0.000 2.408 152 L HA 0.655 4.996 4.340 0.002 0.000 0.268 152 L C -0.535 176.354 176.870 0.032 0.000 0.986 152 L CA -1.204 53.761 54.840 0.209 0.000 0.820 152 L CB 2.548 44.692 42.059 0.141 0.000 1.303 152 L HN 0.343 nan 8.230 nan 0.000 0.411 153 V N 4.745 124.641 119.914 -0.030 0.000 2.334 153 V HA 0.392 4.513 4.120 0.002 0.000 0.281 153 V C -0.141 175.940 176.094 -0.021 0.000 1.016 153 V CA -0.317 61.888 62.300 -0.160 0.000 0.832 153 V CB 1.535 33.245 31.823 -0.188 0.000 0.999 153 V HN 0.491 nan 8.190 nan 0.000 0.439 154 L N 6.615 127.833 121.223 -0.008 0.000 2.301 154 L HA 0.568 4.909 4.340 0.002 0.000 0.278 154 L C -0.459 176.442 176.870 0.052 0.000 1.022 154 L CA -0.250 54.620 54.840 0.050 0.000 0.854 154 L CB 1.229 43.322 42.059 0.056 0.000 1.226 154 L HN 0.496 nan 8.230 nan 0.000 0.429 155 I N 4.133 124.740 120.570 0.061 0.000 2.342 155 I HA 0.220 4.391 4.170 0.002 0.000 0.291 155 I C 0.236 176.353 176.117 0.000 0.000 1.010 155 I CA -0.302 61.018 61.300 0.033 0.000 1.308 155 I CB 0.764 38.780 38.000 0.027 0.000 1.400 155 I HN 0.624 nan 8.210 nan 0.000 0.488 156 N N 3.718 122.417 118.700 -0.003 0.000 2.741 156 N HA -0.220 4.521 4.740 0.002 0.000 0.250 156 N C -0.305 175.134 175.510 -0.118 0.000 1.115 156 N CA 0.618 53.621 53.050 -0.079 0.000 0.724 156 N CB -1.484 36.862 38.487 -0.236 0.000 1.090 156 N HN 0.628 nan 8.380 nan 0.000 0.558 157 I N 0.474 121.054 120.570 0.017 0.000 2.618 157 I HA 0.039 4.210 4.170 0.002 0.000 0.284 157 I C 0.163 176.341 176.117 0.102 0.000 1.146 157 I CA 0.310 61.660 61.300 0.082 0.000 1.425 157 I CB 0.493 38.567 38.000 0.124 0.000 1.383 157 I HN 0.002 nan 8.210 nan 0.000 0.562 158 D N 9.434 129.927 120.400 0.155 0.000 2.454 158 D HA 0.335 4.976 4.640 0.002 0.000 0.247 158 D C -2.057 174.351 176.300 0.181 0.000 1.129 158 D CA -1.949 52.144 54.000 0.155 0.000 0.877 158 D CB 1.678 42.585 40.800 0.178 0.000 1.082 158 D HN 0.333 nan 8.370 nan 0.000 0.537 159 P HA 0.088 nan 4.420 nan 0.000 0.255 159 P C -0.528 176.792 177.300 0.034 0.000 1.248 159 P CA -0.069 63.088 63.100 0.096 0.000 0.807 159 P CB 0.328 32.062 31.700 0.058 0.000 1.150 160 N N 0.228 118.935 118.700 0.011 0.000 2.473 160 N HA 0.435 5.176 4.740 0.002 0.000 0.291 160 N C 0.028 175.474 175.510 -0.108 0.000 1.083 160 N CA -0.697 52.325 53.050 -0.047 0.000 0.951 160 N CB 1.103 39.553 38.487 -0.062 0.000 1.164 160 N HN -0.058 nan 8.380 nan 0.000 0.480 161 A N 1.693 124.446 122.820 -0.112 0.000 2.448 161 A HA 0.058 4.379 4.320 0.002 0.000 0.239 161 A C 0.197 177.640 177.584 -0.235 0.000 1.080 161 A CA 0.051 51.984 52.037 -0.173 0.000 0.779 161 A CB 0.176 19.127 19.000 -0.082 0.000 1.026 161 A HN 0.624 nan 8.150 nan 0.000 0.499 162 K N 0.685 120.853 120.400 -0.387 0.000 2.412 162 K HA 0.305 4.626 4.320 0.002 0.000 0.281 162 K C 0.824 177.276 176.600 -0.248 0.000 1.027 162 K CA 0.496 56.457 56.287 -0.545 0.000 0.989 162 K CB 0.659 32.360 32.500 -1.332 0.000 0.935 162 K HN 0.811 nan 8.250 nan 0.000 0.475 163 G N 2.044 110.726 108.800 -0.196 0.000 2.525 163 G HA2 0.026 3.987 3.960 0.002 0.000 0.287 163 G HA3 0.026 3.987 3.960 0.002 0.000 0.287 163 G C 0.780 175.713 174.900 0.055 0.000 1.350 163 G CA -0.607 44.451 45.100 -0.070 0.000 1.039 163 G HN 0.965 nan 8.290 nan 0.000 0.513 164 W N -1.212 120.158 121.300 0.117 0.000 2.388 164 W HA -0.052 4.609 4.660 0.002 0.000 0.294 164 W C 1.948 178.546 176.519 0.131 0.000 1.212 164 W CA 0.876 58.312 57.345 0.152 0.000 1.271 164 W CB -0.631 28.884 29.460 0.092 0.000 1.126 164 W HN 0.382 nan 8.180 nan 0.000 0.535 165 M N 1.519 120.879 119.600 -0.400 0.000 2.099 165 M HA -0.189 4.292 4.480 0.002 0.000 0.262 165 M C 1.835 178.078 176.300 -0.095 0.000 1.067 165 M CA 2.156 57.265 55.300 -0.318 0.000 1.124 165 M CB -0.407 31.784 32.600 -0.682 0.000 1.353 165 M HN -0.199 nan 8.290 nan 0.000 0.410 166 D N -0.794 119.507 120.400 -0.164 0.000 2.123 166 D HA -0.210 4.431 4.640 0.002 0.000 0.196 166 D C 1.665 177.930 176.300 -0.058 0.000 0.992 166 D CA 1.533 55.436 54.000 -0.161 0.000 0.833 166 D CB -0.516 40.092 40.800 -0.321 0.000 0.954 166 D HN 0.549 nan 8.370 nan 0.000 0.455 167 W N 1.580 122.883 121.300 0.005 0.000 2.381 167 W HA -0.073 4.588 4.660 0.002 0.000 0.301 167 W C 2.762 179.351 176.519 0.116 0.000 1.205 167 W CA 0.899 58.270 57.345 0.043 0.000 1.285 167 W CB -0.179 29.298 29.460 0.028 0.000 1.133 167 W HN -0.059 nan 8.180 nan 0.000 0.521 168 A N 0.635 123.677 122.820 0.370 0.000 1.873 168 A HA -0.256 4.065 4.320 0.002 0.000 0.218 168 A C 1.993 179.702 177.584 0.209 0.000 1.193 168 A CA 2.840 55.037 52.037 0.266 0.000 0.629 168 A CB -1.432 17.722 19.000 0.257 0.000 0.826 168 A HN 0.258 nan 8.150 nan 0.000 0.447 169 A N -1.457 121.463 122.820 0.167 0.000 1.930 169 A HA -0.109 4.213 4.320 0.002 0.000 0.217 169 A C 1.987 179.660 177.584 0.147 0.000 1.175 169 A CA 2.007 54.116 52.037 0.120 0.000 0.627 169 A CB -0.873 18.169 19.000 0.069 0.000 0.815 169 A HN 0.828 nan 8.150 nan 0.000 0.443 170 H N 0.051 119.183 119.070 0.103 0.000 2.319 170 H HA -0.087 4.470 4.556 0.002 0.000 0.299 170 H C 1.954 177.392 175.328 0.184 0.000 1.092 170 H CA 2.308 58.436 56.048 0.133 0.000 1.302 170 H CB -0.056 29.762 29.762 0.094 0.000 1.373 170 H HN 0.429 nan 8.280 nan 0.000 0.497 171 K N -0.416 120.157 120.400 0.288 0.000 2.097 171 K HA -0.087 4.234 4.320 0.002 0.000 0.205 171 K C 2.077 178.731 176.600 0.090 0.000 1.050 171 K CA 0.962 57.364 56.287 0.193 0.000 0.938 171 K CB -0.084 32.554 32.500 0.230 0.000 0.718 171 K HN 0.189 nan 8.250 nan 0.000 0.442 172 L N 1.387 122.665 121.223 0.093 0.000 2.027 172 L HA -0.139 4.202 4.340 0.002 0.000 0.206 172 L C 1.942 178.831 176.870 0.032 0.000 1.074 172 L CA 1.977 56.854 54.840 0.062 0.000 0.745 172 L CB -0.933 41.167 42.059 0.070 0.000 0.898 172 L HN 0.086 nan 8.230 nan 0.000 0.433 173 T N -0.449 114.114 114.554 0.016 0.000 2.720 173 T HA -0.133 4.218 4.350 0.002 0.000 0.268 173 T C 1.652 176.337 174.700 -0.025 0.000 1.037 173 T CA 1.282 63.378 62.100 -0.006 0.000 1.144 173 T CB -0.881 67.981 68.868 -0.010 0.000 0.864 173 T HN 0.582 nan 8.240 nan 0.000 0.444 174 G N 0.970 109.735 108.800 -0.059 0.000 2.498 174 G HA2 -0.083 3.878 3.960 0.002 0.000 0.219 174 G HA3 -0.083 3.878 3.960 0.002 0.000 0.219 174 G C 1.408 176.313 174.900 0.008 0.000 1.119 174 G CA 0.255 45.334 45.100 -0.035 0.000 0.766 174 G HN 0.447 nan 8.290 nan 0.000 0.552 175 L N 0.662 121.894 121.223 0.014 0.000 2.217 175 L HA 0.014 4.355 4.340 0.002 0.000 0.211 175 L C 2.764 179.643 176.870 0.016 0.000 1.107 175 L CA 1.676 56.529 54.840 0.022 0.000 0.783 175 L CB -0.133 41.942 42.059 0.026 0.000 0.919 175 L HN 0.442 nan 8.230 nan 0.000 0.442 176 T N -7.023 107.537 114.554 0.010 0.000 3.004 176 T HA 0.177 4.528 4.350 0.002 0.000 0.266 176 T C 0.662 175.363 174.700 0.001 0.000 0.986 176 T CA -0.245 61.859 62.100 0.007 0.000 0.902 176 T CB 0.481 69.353 68.868 0.007 0.000 1.118 176 T HN -0.065 nan 8.240 nan 0.000 0.522 177 S N 2.744 118.442 115.700 -0.003 0.000 2.451 177 S HA 0.648 5.119 4.470 0.002 0.000 0.301 177 S C 0.351 174.943 174.600 -0.013 0.000 1.116 177 S CA -0.739 57.454 58.200 -0.012 0.000 1.093 177 S CB 1.505 64.696 63.200 -0.016 0.000 1.017 177 S HN 0.708 nan 8.310 nan 0.000 0.482 178 S N 2.841 118.527 115.700 -0.023 0.000 2.608 178 S HA 0.305 4.776 4.470 0.002 0.000 0.261 178 S C 1.315 175.884 174.600 -0.052 0.000 1.314 178 S CA -0.530 57.655 58.200 -0.026 0.000 0.992 178 S CB 0.032 63.212 63.200 -0.033 0.000 0.935 178 S HN 0.579 nan 8.310 nan 0.000 0.564 179 I N 1.424 121.963 120.570 -0.052 0.000 2.179 179 I HA -0.033 4.138 4.170 0.002 0.000 0.242 179 I C -0.868 175.098 176.117 -0.253 0.000 1.088 179 I CA 0.864 62.090 61.300 -0.123 0.000 1.357 179 I CB -1.181 36.787 38.000 -0.053 0.000 1.051 179 I HN 0.541 nan 8.210 nan 0.000 0.409 180 P HA -0.176 nan 4.420 nan 0.000 0.216 180 P C 1.310 178.507 177.300 -0.171 0.000 1.150 180 P CA 1.434 64.422 63.100 -0.187 0.000 0.837 180 P CB -0.022 31.595 31.700 -0.140 0.000 0.786 181 E N -1.054 119.069 120.200 -0.128 0.000 2.085 181 E HA -0.160 4.192 4.350 0.002 0.000 0.194 181 E C 2.004 178.540 176.600 -0.108 0.000 0.994 181 E CA 1.217 57.563 56.400 -0.090 0.000 0.801 181 E CB -0.443 29.221 29.700 -0.059 0.000 0.743 181 E HN 0.253 nan 8.360 nan 0.000 0.453 182 M N 0.053 119.553 119.600 -0.167 0.000 2.132 182 M HA -0.118 4.363 4.480 0.002 0.000 0.263 182 M C 2.281 178.340 176.300 -0.401 0.000 1.065 182 M CA 1.195 56.386 55.300 -0.181 0.000 1.122 182 M CB -0.165 32.385 32.600 -0.082 0.000 1.365 182 M HN 0.123 nan 8.290 nan 0.000 0.411 183 I N 0.365 120.518 120.570 -0.695 0.000 2.226 183 I HA -0.316 3.855 4.170 0.002 0.000 0.245 183 I C 2.249 178.247 176.117 -0.200 0.000 1.100 183 I CA 1.304 62.199 61.300 -0.675 0.000 1.374 183 I CB -0.402 37.227 38.000 -0.620 0.000 1.057 183 I HN 0.274 nan 8.210 nan 0.000 0.413 184 L N 0.388 121.551 121.223 -0.100 0.000 2.079 184 L HA -0.170 4.171 4.340 0.002 0.000 0.210 184 L C 2.583 179.516 176.870 0.104 0.000 1.081 184 L CA 1.598 56.488 54.840 0.082 0.000 0.752 184 L CB -1.000 41.111 42.059 0.087 0.000 0.896 184 L HN 0.341 nan 8.230 nan 0.000 0.433 185 G N -1.733 107.091 108.800 0.040 0.000 2.471 185 G HA2 -0.298 3.663 3.960 0.002 0.000 0.219 185 G HA3 -0.298 3.663 3.960 0.002 0.000 0.219 185 G C 1.316 176.257 174.900 0.068 0.000 1.125 185 G CA 0.762 45.895 45.100 0.054 0.000 0.775 185 G HN 0.479 nan 8.290 nan 0.000 0.548 186 H N -0.075 118.997 119.070 0.003 0.000 2.436 186 H HA 0.224 4.781 4.556 0.002 0.000 0.294 186 H C 2.205 177.545 175.328 0.019 0.000 1.048 186 H CA 0.900 57.003 56.048 0.092 0.000 1.353 186 H CB -0.028 29.852 29.762 0.196 0.000 1.414 186 H HN 0.285 nan 8.280 nan 0.000 0.536 187 L N -1.088 119.995 121.223 -0.234 0.000 2.298 187 L HA 0.183 4.524 4.340 0.002 0.000 0.209 187 L C -0.268 176.113 176.870 -0.815 0.000 1.084 187 L CA 0.019 54.494 54.840 -0.608 0.000 0.816 187 L CB 0.256 41.891 42.059 -0.707 0.000 0.967 187 L HN 0.081 nan 8.230 nan 0.000 0.460 188 F N -0.996 118.892 119.950 -0.103 0.000 2.577 188 F HA 0.340 4.868 4.527 0.001 0.000 0.318 188 F C 0.656 176.401 175.800 -0.092 0.000 1.065 188 F CA -1.309 56.628 58.000 -0.105 0.000 0.929 188 F CB 1.403 40.341 39.000 -0.102 0.000 1.237 188 F HN -0.234 nan 8.300 nan 0.000 0.468 189 S N 1.002 116.768 115.700 0.109 0.000 2.584 189 S HA 0.063 4.534 4.470 0.002 0.000 0.270 189 S C 0.781 175.402 174.600 0.036 0.000 1.346 189 S CA -0.602 57.617 58.200 0.032 0.000 1.018 189 S CB 0.974 64.182 63.200 0.012 0.000 0.899 189 S HN 0.639 nan 8.310 nan 0.000 0.542 190 Q N 0.980 120.785 119.800 0.008 0.000 2.124 190 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 190 Q C 2.065 178.061 176.000 -0.007 0.000 0.977 190 Q CA 1.844 57.648 55.803 0.002 0.000 0.850 190 Q CB -0.573 28.163 28.738 -0.004 0.000 0.901 190 Q HN 1.000 nan 8.270 nan 0.000 0.429 191 E N 1.032 121.226 120.200 -0.009 0.000 2.058 191 E HA -0.211 4.140 4.350 0.002 0.000 0.194 191 E C 1.664 178.248 176.600 -0.027 0.000 0.997 191 E CA 1.145 57.535 56.400 -0.017 0.000 0.801 191 E CB 0.136 29.828 29.700 -0.015 0.000 0.746 191 E HN 0.403 nan 8.360 nan 0.000 0.450 192 E N 0.248 120.435 120.200 -0.023 0.000 2.085 192 E HA -0.209 4.142 4.350 0.002 0.000 0.194 192 E C 2.312 178.854 176.600 -0.096 0.000 0.994 192 E CA 1.199 57.565 56.400 -0.057 0.000 0.801 192 E CB -0.097 29.585 29.700 -0.029 0.000 0.743 192 E HN 0.341 nan 8.360 nan 0.000 0.453 193 L N 0.805 121.989 121.223 -0.065 0.000 2.056 193 L HA -0.168 4.173 4.340 0.002 0.000 0.207 193 L C 2.635 179.464 176.870 -0.068 0.000 1.078 193 L CA 1.406 56.199 54.840 -0.079 0.000 0.749 193 L CB -0.372 41.668 42.059 -0.031 0.000 0.901 193 L HN 0.169 nan 8.230 nan 0.000 0.433 194 S N -0.750 114.922 115.700 -0.047 0.000 2.461 194 S HA -0.016 4.455 4.470 0.002 0.000 0.228 194 S C 2.065 176.637 174.600 -0.046 0.000 1.005 194 S CA 0.501 58.677 58.200 -0.041 0.000 0.942 194 S CB -0.632 62.551 63.200 -0.028 0.000 0.776 194 S HN 0.408 nan 8.310 nan 0.000 0.514 195 G N 2.041 110.809 108.800 -0.053 0.000 2.450 195 G HA2 -0.233 3.728 3.960 0.002 0.000 0.220 195 G HA3 -0.233 3.728 3.960 0.002 0.000 0.220 195 G C 0.661 175.521 174.900 -0.066 0.000 1.130 195 G CA 0.767 45.833 45.100 -0.056 0.000 0.760 195 G HN 0.585 nan 8.290 nan 0.000 0.557 196 N N -0.264 118.385 118.700 -0.086 0.000 2.725 196 N HA -0.189 4.552 4.740 0.002 0.000 0.251 196 N C 0.711 176.170 175.510 -0.086 0.000 1.031 196 N CA 0.715 53.712 53.050 -0.089 0.000 0.720 196 N CB -1.395 37.053 38.487 -0.064 0.000 0.930 196 N HN 0.637 nan 8.380 nan 0.000 0.543 197 S N -1.304 114.334 115.700 -0.103 0.000 2.587 197 S HA 0.115 4.586 4.470 0.002 0.000 0.260 197 S C 1.396 175.944 174.600 -0.088 0.000 1.353 197 S CA 0.142 58.288 58.200 -0.090 0.000 0.995 197 S CB 1.033 64.174 63.200 -0.100 0.000 0.912 197 S HN 0.337 nan 8.310 nan 0.000 0.568 198 E N -0.013 120.150 120.200 -0.063 0.000 2.086 198 E HA -0.174 4.177 4.350 0.002 0.000 0.200 198 E C 1.747 178.323 176.600 -0.040 0.000 1.012 198 E CA 1.572 57.946 56.400 -0.044 0.000 0.812 198 E CB -0.414 29.269 29.700 -0.028 0.000 0.743 198 E HN 0.664 nan 8.360 nan 0.000 0.453 199 L N -0.014 121.171 121.223 -0.062 0.000 2.046 199 L HA -0.152 4.190 4.340 0.002 0.000 0.208 199 L C 1.929 178.728 176.870 -0.119 0.000 1.077 199 L CA 1.385 56.193 54.840 -0.052 0.000 0.747 199 L CB -0.260 41.724 42.059 -0.124 0.000 0.896 199 L HN 0.216 nan 8.230 nan 0.000 0.432 200 I N -0.503 119.906 120.570 -0.268 0.000 2.226 200 I HA -0.276 3.895 4.170 0.002 0.000 0.245 200 I C 2.525 178.535 176.117 -0.178 0.000 1.100 200 I CA 1.337 62.408 61.300 -0.382 0.000 1.374 200 I CB -1.327 36.446 38.000 -0.378 0.000 1.057 200 I HN 0.468 nan 8.210 nan 0.000 0.413 201 Q N 0.466 120.202 119.800 -0.107 0.000 2.096 201 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 201 Q C 2.289 178.267 176.000 -0.035 0.000 0.982 201 Q CA 1.748 57.514 55.803 -0.062 0.000 0.850 201 Q CB -0.191 28.519 28.738 -0.046 0.000 0.901 201 Q HN 0.439 nan 8.270 nan 0.000 0.422 202 K N 0.053 120.449 120.400 -0.007 0.000 2.002 202 K HA -0.197 4.124 4.320 0.002 0.000 0.209 202 K C 1.794 178.362 176.600 -0.054 0.000 1.048 202 K CA 1.416 57.696 56.287 -0.011 0.000 0.930 202 K CB -0.120 32.403 32.500 0.038 0.000 0.714 202 K HN 0.151 nan 8.250 nan 0.000 0.438 203 Y N 0.739 120.981 120.300 -0.096 0.000 2.314 203 Y HA -0.102 4.449 4.550 0.001 0.000 0.293 203 Y C 2.548 178.415 175.900 -0.055 0.000 1.129 203 Y CA 1.587 59.663 58.100 -0.041 0.000 1.201 203 Y CB -0.191 38.291 38.460 0.038 0.000 0.999 203 Y HN 0.158 nan 8.280 nan 0.000 0.541 204 R N 0.571 121.077 120.500 0.010 0.000 2.073 204 R HA -0.174 4.167 4.340 0.002 0.000 0.234 204 R C 1.834 178.050 176.300 -0.139 0.000 1.134 204 R CA 1.985 58.047 56.100 -0.062 0.000 0.952 204 R CB -0.240 30.011 30.300 -0.082 0.000 0.850 204 R HN 0.200 nan 8.270 nan 0.000 0.433 205 N N 0.650 119.281 118.700 -0.115 0.000 2.084 205 N HA -0.135 4.606 4.740 0.002 0.000 0.190 205 N C 1.852 177.292 175.510 -0.116 0.000 1.030 205 N CA 1.659 54.644 53.050 -0.109 0.000 0.849 205 N CB -0.263 38.237 38.487 0.023 0.000 1.012 205 N HN 0.274 nan 8.380 nan 0.000 0.423 206 I N 0.849 121.336 120.570 -0.137 0.000 2.151 206 I HA -0.282 3.889 4.170 0.002 0.000 0.243 206 I C 1.925 177.966 176.117 -0.127 0.000 1.080 206 I CA 1.228 62.430 61.300 -0.163 0.000 1.339 206 I CB -0.157 37.650 38.000 -0.321 0.000 1.039 206 I HN 0.086 nan 8.210 nan 0.000 0.409 207 I N -0.422 120.076 120.570 -0.119 0.000 2.296 207 I HA -0.195 3.976 4.170 0.002 0.000 0.242 207 I C 2.488 178.521 176.117 -0.140 0.000 1.087 207 I CA 1.216 62.458 61.300 -0.096 0.000 1.393 207 I CB -0.494 37.476 38.000 -0.049 0.000 1.093 207 I HN 0.149 nan 8.210 nan 0.000 0.421 208 T N -0.602 113.810 114.554 -0.237 0.000 2.720 208 T HA -0.230 4.121 4.350 0.002 0.000 0.268 208 T C 1.099 175.618 174.700 -0.302 0.000 1.037 208 T CA 1.622 63.515 62.100 -0.345 0.000 1.144 208 T CB -0.471 68.067 68.868 -0.549 0.000 0.864 208 T HN 0.482 nan 8.240 nan 0.000 0.444 209 H N 0.194 119.237 119.070 -0.046 0.000 2.487 209 H HA 0.625 5.182 4.556 0.002 0.000 0.290 209 H C 0.508 175.807 175.328 -0.049 0.000 1.081 209 H CA -0.714 55.307 56.048 -0.044 0.000 1.116 209 H CB 0.130 29.865 29.762 -0.045 0.000 1.560 209 H HN 0.276 nan 8.280 nan 0.000 0.548 210 A N 1.929 124.757 122.820 0.014 0.000 2.488 210 A HA 0.122 4.444 4.320 0.002 0.000 0.249 210 A C -1.240 176.339 177.584 -0.009 0.000 1.083 210 A CA -1.136 50.893 52.037 -0.013 0.000 0.768 210 A CB 0.386 19.364 19.000 -0.037 0.000 1.017 210 A HN 0.172 nan 8.150 nan 0.000 0.496 211 P HA -0.076 nan 4.420 nan 0.000 0.223 211 P C 0.424 177.700 177.300 -0.040 0.000 1.151 211 P CA 1.113 64.196 63.100 -0.027 0.000 0.787 211 P CB 0.067 31.744 31.700 -0.037 0.000 0.788 212 N N -0.303 118.369 118.700 -0.047 0.000 2.380 212 N HA 0.033 4.774 4.740 0.002 0.000 0.255 212 N C 1.041 176.532 175.510 -0.032 0.000 1.158 212 N CA -0.316 52.696 53.050 -0.062 0.000 0.878 212 N CB -0.640 37.795 38.487 -0.087 0.000 1.138 212 N HN -0.036 nan 8.380 nan 0.000 0.509 213 L N 0.773 121.985 121.223 -0.019 0.000 2.127 213 L HA -0.105 4.236 4.340 0.002 0.000 0.211 213 L C 1.145 178.021 176.870 0.012 0.000 1.089 213 L CA 1.854 56.689 54.840 -0.008 0.000 0.757 213 L CB -0.497 41.555 42.059 -0.012 0.000 0.899 213 L HN 0.061 nan 8.230 nan 0.000 0.434 214 D N -0.626 119.783 120.400 0.015 0.000 2.144 214 D HA -0.146 4.495 4.640 0.002 0.000 0.200 214 D C 1.795 178.135 176.300 0.066 0.000 0.978 214 D CA 1.003 55.031 54.000 0.045 0.000 0.833 214 D CB -0.152 40.677 40.800 0.048 0.000 0.961 214 D HN 0.415 nan 8.370 nan 0.000 0.470 215 N N 0.854 119.576 118.700 0.037 0.000 2.084 215 N HA -0.085 4.657 4.740 0.002 0.000 0.190 215 N C 2.127 177.649 175.510 0.019 0.000 1.030 215 N CA 0.433 53.516 53.050 0.055 0.000 0.849 215 N CB -0.434 38.045 38.487 -0.013 0.000 1.012 215 N HN 0.269 nan 8.380 nan 0.000 0.423 216 I N 1.342 121.946 120.570 0.057 0.000 2.194 216 I HA -0.268 3.903 4.170 0.002 0.000 0.246 216 I C 2.413 178.609 176.117 0.132 0.000 1.093 216 I CA 1.258 62.627 61.300 0.115 0.000 1.355 216 I CB -0.246 37.793 38.000 0.065 0.000 1.046 216 I HN 0.260 nan 8.210 nan 0.000 0.413 217 E N 1.176 121.438 120.200 0.103 0.000 2.153 217 E HA -0.216 4.135 4.350 0.002 0.000 0.194 217 E C 2.341 179.063 176.600 0.202 0.000 0.988 217 E CA 1.018 57.526 56.400 0.179 0.000 0.811 217 E CB 0.021 29.807 29.700 0.143 0.000 0.746 217 E HN 0.488 nan 8.360 nan 0.000 0.466 218 L N 0.024 121.287 121.223 0.067 0.000 2.017 218 L HA -0.195 4.146 4.340 0.002 0.000 0.208 218 L C 2.634 179.465 176.870 -0.064 0.000 1.073 218 L CA 1.133 55.952 54.840 -0.034 0.000 0.745 218 L CB -0.711 41.231 42.059 -0.195 0.000 0.894 218 L HN 0.269 nan 8.230 nan 0.000 0.432 219 Y N 0.089 120.174 120.300 -0.358 0.000 2.165 219 Y HA -0.336 4.215 4.550 0.002 0.000 0.286 219 Y C 2.359 178.355 175.900 0.160 0.000 1.155 219 Y CA 1.075 59.139 58.100 -0.061 0.000 1.164 219 Y CB -0.742 37.740 38.460 0.037 0.000 0.978 219 Y HN 0.288 nan 8.280 nan 0.000 0.513 220 W N 1.320 122.621 121.300 0.001 0.000 2.335 220 W HA -0.295 4.366 4.660 0.002 0.000 0.311 220 W C 1.672 178.217 176.519 0.044 0.000 1.213 220 W CA 1.806 59.119 57.345 -0.053 0.000 1.274 220 W CB -0.415 29.030 29.460 -0.026 0.000 1.148 220 W HN 0.136 nan 8.180 nan 0.000 0.498 221 N N 0.588 119.313 118.700 0.042 0.000 2.104 221 N HA -0.171 4.570 4.740 0.002 0.000 0.190 221 N C 1.854 177.342 175.510 -0.037 0.000 1.024 221 N CA 2.144 55.168 53.050 -0.043 0.000 0.853 221 N CB -1.018 37.515 38.487 0.076 0.000 1.008 221 N HN 0.041 nan 8.380 nan 0.000 0.424 222 S N 0.368 116.120 115.700 0.088 0.000 2.359 222 S HA -0.167 4.304 4.470 0.002 0.000 0.224 222 S C 1.800 176.371 174.600 -0.048 0.000 1.035 222 S CA 0.889 59.148 58.200 0.098 0.000 1.018 222 S CB -0.482 62.905 63.200 0.311 0.000 0.876 222 S HN 0.461 nan 8.310 nan 0.000 0.448 223 Y N 3.247 123.422 120.300 -0.208 0.000 2.128 223 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 223 Y C 2.008 177.622 175.900 -0.476 0.000 1.154 223 Y CA 1.643 59.514 58.100 -0.381 0.000 1.149 223 Y CB -0.598 37.586 38.460 -0.460 0.000 0.976 223 Y HN 0.187 nan 8.280 nan 0.000 0.505 224 N N 0.557 118.861 118.700 -0.660 0.000 2.289 224 N HA -0.164 4.577 4.740 0.002 0.000 0.184 224 N C 0.777 175.994 175.510 -0.489 0.000 1.016 224 N CA 1.616 54.186 53.050 -0.800 0.000 0.872 224 N CB -0.586 37.431 38.487 -0.783 0.000 0.973 224 N HN 0.566 nan 8.380 nan 0.000 0.433 225 N N 0.383 118.930 118.700 -0.254 0.000 2.322 225 N HA 0.010 4.751 4.740 0.002 0.000 0.194 225 N C -0.018 175.393 175.510 -0.165 0.000 1.126 225 N CA -0.277 52.728 53.050 -0.075 0.000 0.845 225 N CB 0.420 38.895 38.487 -0.019 0.000 0.976 225 N HN 0.319 nan 8.380 nan 0.000 0.475 226 R N 1.670 121.956 120.500 -0.358 0.000 2.734 226 R HA 0.105 4.446 4.340 0.002 0.000 0.266 226 R C 0.092 176.250 176.300 -0.236 0.000 1.044 226 R CA -0.291 55.562 56.100 -0.411 0.000 1.128 226 R CB 0.538 30.309 30.300 -0.881 0.000 1.010 226 R HN 0.143 nan 8.270 nan 0.000 0.461 227 R N 1.141 121.583 120.500 -0.096 0.000 2.607 227 R HA 0.265 4.606 4.340 0.002 0.000 0.261 227 R C -0.883 175.450 176.300 0.054 0.000 1.051 227 R CA -0.901 55.190 56.100 -0.015 0.000 1.110 227 R CB 0.481 30.784 30.300 0.004 0.000 1.158 227 R HN 0.516 nan 8.270 nan 0.000 0.543 228 D N 0.871 121.271 120.400 -0.001 0.000 2.472 228 D HA -0.014 4.627 4.640 0.002 0.000 0.237 228 D C 1.053 177.288 176.300 -0.107 0.000 1.141 228 D CA 0.157 54.134 54.000 -0.038 0.000 0.875 228 D CB 0.885 41.643 40.800 -0.071 0.000 1.192 228 D HN 0.486 nan 8.370 nan 0.000 0.450 229 L N 1.616 122.677 121.223 -0.271 0.000 2.209 229 L HA -0.025 4.316 4.340 0.002 0.000 0.207 229 L C 0.775 177.290 176.870 -0.591 0.000 1.094 229 L CA 0.319 54.806 54.840 -0.589 0.000 0.790 229 L CB -0.336 41.085 42.059 -1.062 0.000 0.932 229 L HN 0.538 nan 8.230 nan 0.000 0.447 230 N N -1.475 116.969 118.700 -0.427 0.000 2.776 230 N HA -0.201 4.540 4.740 0.002 0.000 0.250 230 N C -0.612 174.806 175.510 -0.153 0.000 1.112 230 N CA -0.177 52.737 53.050 -0.226 0.000 0.733 230 N CB -1.033 37.367 38.487 -0.144 0.000 1.097 230 N HN 0.041 nan 8.380 nan 0.000 0.558 231 F N 1.424 121.347 119.950 -0.045 0.000 2.623 231 F HA 0.114 4.642 4.527 0.002 0.000 0.386 231 F C 1.030 176.811 175.800 -0.032 0.000 1.068 231 F CA 0.417 58.393 58.000 -0.041 0.000 1.265 231 F CB 0.298 39.272 39.000 -0.044 0.000 1.026 231 F HN 0.055 nan 8.300 nan 0.000 0.568 232 E N 2.144 122.447 120.200 0.171 0.000 2.275 232 E HA 0.279 4.630 4.350 0.002 0.000 0.270 232 E C -0.752 175.884 176.600 0.061 0.000 0.882 232 E CA -0.886 55.565 56.400 0.085 0.000 0.758 232 E CB 1.150 30.879 29.700 0.048 0.000 1.195 232 E HN 0.470 nan 8.360 nan 0.000 0.419 233 R N 2.942 123.463 120.500 0.036 0.000 2.402 233 R HA 0.321 4.662 4.340 0.002 0.000 0.331 233 R C 0.589 176.897 176.300 0.012 0.000 1.040 233 R CA 1.462 57.570 56.100 0.014 0.000 0.980 233 R CB -0.515 29.786 30.300 0.002 0.000 0.967 233 R HN 0.836 nan 8.270 nan 0.000 0.440 234 G N 2.533 111.339 108.800 0.010 0.000 2.213 234 G HA2 -0.248 3.713 3.960 0.002 0.000 0.236 234 G HA3 -0.248 3.713 3.960 0.002 0.000 0.236 234 G C 0.387 175.294 174.900 0.012 0.000 0.991 234 G CA -0.216 44.889 45.100 0.008 0.000 0.629 234 G HN 0.906 nan 8.290 nan 0.000 0.517 235 G N -0.407 108.405 108.800 0.020 0.000 2.621 235 G HA2 0.448 4.409 3.960 0.002 0.000 0.271 235 G HA3 0.448 4.409 3.960 0.002 0.000 0.271 235 G C 0.669 175.582 174.900 0.021 0.000 1.236 235 G CA 0.634 45.745 45.100 0.020 0.000 0.958 235 G HN 0.054 nan 8.290 nan 0.000 0.512 236 D N -0.450 119.959 120.400 0.015 0.000 2.097 236 D HA -0.098 4.543 4.640 0.002 0.000 0.197 236 D C 1.163 177.476 176.300 0.021 0.000 0.984 236 D CA 0.987 54.994 54.000 0.011 0.000 0.826 236 D CB 0.015 40.815 40.800 0.001 0.000 0.973 236 D HN 0.225 nan 8.370 nan 0.000 0.460 237 I N 0.910 121.497 120.570 0.029 0.000 2.329 237 I HA 0.097 4.269 4.170 0.002 0.000 0.295 237 I C 0.417 176.617 176.117 0.139 0.000 1.109 237 I CA 0.325 61.655 61.300 0.050 0.000 1.297 237 I CB 0.665 38.668 38.000 0.004 0.000 1.433 237 I HN -0.206 nan 8.210 nan 0.000 0.509 238 T N 6.174 120.818 114.554 0.150 0.000 2.886 238 T HA 0.467 4.818 4.350 0.002 0.000 0.330 238 T C -0.877 173.874 174.700 0.085 0.000 1.488 238 T CA -0.659 61.532 62.100 0.152 0.000 1.054 238 T CB 0.863 69.763 68.868 0.053 0.000 1.348 238 T HN 0.255 nan 8.240 nan 0.000 0.489 239 L N 4.102 125.313 121.223 -0.020 0.000 2.331 239 L HA 0.508 4.849 4.340 0.002 0.000 0.278 239 L C 1.443 178.298 176.870 -0.025 0.000 1.106 239 L CA -0.361 54.461 54.840 -0.031 0.000 0.824 239 L CB 0.772 42.759 42.059 -0.121 0.000 1.142 239 L HN 0.653 nan 8.230 nan 0.000 0.443 240 R N 1.677 122.181 120.500 0.005 0.000 2.359 240 R HA 0.153 4.494 4.340 0.002 0.000 0.231 240 R C -0.006 176.305 176.300 0.019 0.000 0.913 240 R CA -0.208 55.897 56.100 0.008 0.000 1.075 240 R CB -0.091 30.216 30.300 0.011 0.000 1.087 240 R HN 0.746 nan 8.270 nan 0.000 0.515 241 C N -1.379 117.940 119.300 0.033 0.000 2.595 241 C HA 0.662 5.123 4.460 0.002 0.000 0.338 241 C C -2.686 172.351 174.990 0.078 0.000 1.219 241 C CA -3.247 55.807 59.018 0.059 0.000 1.811 241 C CB 1.872 29.669 27.740 0.094 0.000 2.313 241 C HN -0.011 nan 8.230 nan 0.000 0.499 242 P HA 0.276 nan 4.420 nan 0.000 0.264 242 P C -0.704 176.821 177.300 0.375 0.000 1.193 242 P CA 0.373 63.580 63.100 0.179 0.000 0.763 242 P CB 0.328 32.041 31.700 0.022 0.000 0.810 243 V N 4.993 125.099 119.914 0.320 0.000 2.588 243 V HA 0.483 4.604 4.120 0.002 0.000 0.304 243 V C -0.088 176.085 176.094 0.132 0.000 1.042 243 V CA -0.582 61.836 62.300 0.196 0.000 0.877 243 V CB 1.954 33.796 31.823 0.031 0.000 0.996 243 V HN 0.526 nan 8.190 nan 0.000 0.425 244 M N 6.037 125.538 119.600 -0.166 0.000 2.078 244 M HA 0.586 5.067 4.480 0.002 0.000 0.320 244 M C -1.615 174.634 176.300 -0.084 0.000 0.969 244 M CA -0.376 54.805 55.300 -0.198 0.000 0.929 244 M CB 0.879 33.126 32.600 -0.589 0.000 1.504 244 M HN 0.536 nan 8.290 nan 0.000 0.419 245 L N 5.397 126.658 121.223 0.063 0.000 2.350 245 L HA 0.715 5.056 4.340 0.002 0.000 0.275 245 L C -0.844 176.138 176.870 0.187 0.000 1.099 245 L CA -0.867 54.059 54.840 0.143 0.000 0.808 245 L CB 1.536 43.721 42.059 0.210 0.000 1.149 245 L HN 0.458 nan 8.230 nan 0.000 0.442 246 V N 3.610 123.604 119.914 0.134 0.000 2.733 246 V HA 0.611 4.732 4.120 0.002 0.000 0.306 246 V C -0.601 175.540 176.094 0.078 0.000 1.084 246 V CA -0.578 61.756 62.300 0.056 0.000 0.905 246 V CB 2.458 34.279 31.823 -0.004 0.000 1.010 246 V HN 0.498 nan 8.190 nan 0.000 0.424 247 V N 2.659 122.602 119.914 0.048 0.000 3.178 247 V HA 0.897 5.018 4.120 0.002 0.000 0.302 247 V C 0.216 176.305 176.094 -0.009 0.000 1.262 247 V CA 0.104 62.439 62.300 0.058 0.000 1.030 247 V CB 2.674 34.596 31.823 0.166 0.000 1.074 247 V HN 1.032 nan 8.190 nan 0.000 0.438 248 G N 1.243 110.038 108.800 -0.009 0.000 2.420 248 G HA2 0.432 4.394 3.960 0.002 0.000 0.284 248 G HA3 0.432 4.394 3.960 0.002 0.000 0.284 248 G C -0.687 174.204 174.900 -0.015 0.000 1.177 248 G CA -0.214 44.869 45.100 -0.028 0.000 0.841 248 G HN 0.741 nan 8.290 nan 0.000 0.527 249 D N 0.696 121.080 120.400 -0.028 0.000 2.425 249 D HA 0.124 4.765 4.640 0.002 0.000 0.247 249 D C 0.910 177.206 176.300 -0.007 0.000 1.147 249 D CA 0.411 54.402 54.000 -0.015 0.000 0.879 249 D CB 0.604 41.389 40.800 -0.026 0.000 1.179 249 D HN 0.330 nan 8.370 nan 0.000 0.456 250 Q N -0.347 119.454 119.800 0.002 0.000 2.362 250 Q HA -0.220 4.121 4.340 0.002 0.000 0.220 250 Q C -0.236 175.755 176.000 -0.014 0.000 0.713 250 Q CA 1.217 57.017 55.803 -0.004 0.000 1.345 250 Q CB -2.317 26.417 28.738 -0.007 0.000 1.570 250 Q HN 0.605 nan 8.270 nan 0.000 0.701 251 A N 0.705 123.517 122.820 -0.013 0.000 2.346 251 A HA 0.434 4.755 4.320 0.002 0.000 0.252 251 A C -0.958 176.581 177.584 -0.075 0.000 1.089 251 A CA -0.520 51.496 52.037 -0.034 0.000 0.797 251 A CB 0.062 19.049 19.000 -0.022 0.000 1.047 251 A HN -0.030 nan 8.150 nan 0.000 0.494 252 P HA -0.154 nan 4.420 nan 0.000 0.217 252 P C 0.603 177.669 177.300 -0.391 0.000 1.148 252 P CA 1.549 64.461 63.100 -0.313 0.000 0.828 252 P CB -0.018 31.391 31.700 -0.485 0.000 0.783 253 H N -1.592 117.464 119.070 -0.023 0.000 2.529 253 H HA 0.134 4.691 4.556 0.002 0.000 0.277 253 H C 1.714 177.060 175.328 0.029 0.000 1.004 253 H CA 0.113 56.163 56.048 0.004 0.000 1.167 253 H CB 0.037 29.794 29.762 -0.009 0.000 1.445 253 H HN 0.343 nan 8.280 nan 0.000 0.554 254 E N 1.518 121.773 120.200 0.091 0.000 2.065 254 E HA -0.216 4.135 4.350 0.002 0.000 0.201 254 E C 0.946 177.605 176.600 0.099 0.000 1.016 254 E CA 1.684 58.151 56.400 0.111 0.000 0.818 254 E CB 0.303 30.049 29.700 0.077 0.000 0.749 254 E HN 0.324 nan 8.360 nan 0.000 0.453 255 D N -0.015 120.418 120.400 0.055 0.000 2.117 255 D HA -0.150 4.491 4.640 0.002 0.000 0.197 255 D C 1.835 178.150 176.300 0.024 0.000 0.987 255 D CA 1.363 55.380 54.000 0.028 0.000 0.829 255 D CB -0.482 40.321 40.800 0.006 0.000 0.961 255 D HN 0.329 nan 8.370 nan 0.000 0.460 256 A N 0.709 123.562 122.820 0.056 0.000 1.883 256 A HA -0.172 4.149 4.320 0.002 0.000 0.217 256 A C 2.548 180.158 177.584 0.042 0.000 1.186 256 A CA 1.695 53.771 52.037 0.065 0.000 0.624 256 A CB -0.832 18.247 19.000 0.131 0.000 0.822 256 A HN 0.166 nan 8.150 nan 0.000 0.444 257 V N -0.503 119.449 119.914 0.063 0.000 2.427 257 V HA -0.198 3.923 4.120 0.002 0.000 0.248 257 V C 2.537 178.510 176.094 -0.202 0.000 1.051 257 V CA 1.715 64.025 62.300 0.016 0.000 1.048 257 V CB -0.842 31.075 31.823 0.157 0.000 0.666 257 V HN 0.354 nan 8.190 nan 0.000 0.456 258 V N -0.010 119.798 119.914 -0.177 0.000 2.287 258 V HA -0.328 3.793 4.120 0.002 0.000 0.248 258 V C 2.517 178.467 176.094 -0.240 0.000 1.053 258 V CA 2.464 64.574 62.300 -0.317 0.000 1.027 258 V CB -0.555 31.223 31.823 -0.076 0.000 0.646 258 V HN 0.627 nan 8.190 nan 0.000 0.447 259 E N -1.049 119.082 120.200 -0.113 0.000 2.077 259 E HA -0.290 4.061 4.350 0.002 0.000 0.193 259 E C 2.319 178.878 176.600 -0.068 0.000 0.989 259 E CA 1.722 58.078 56.400 -0.072 0.000 0.800 259 E CB -0.237 29.445 29.700 -0.030 0.000 0.746 259 E HN 0.663 nan 8.360 nan 0.000 0.452 260 C N 1.071 120.335 119.300 -0.060 0.000 2.413 260 C HA -0.148 4.313 4.460 0.002 0.000 0.276 260 C C 2.587 177.511 174.990 -0.111 0.000 1.248 260 C CA 1.466 60.474 59.018 -0.016 0.000 1.742 260 C CB -1.386 26.365 27.740 0.017 0.000 2.017 260 C HN 0.506 nan 8.230 nan 0.000 0.481 261 N N 0.683 119.242 118.700 -0.236 0.000 2.223 261 N HA -0.130 4.611 4.740 0.002 0.000 0.185 261 N C 1.894 177.302 175.510 -0.170 0.000 1.016 261 N CA 2.195 55.078 53.050 -0.279 0.000 0.863 261 N CB -0.187 37.953 38.487 -0.577 0.000 0.983 261 N HN 0.703 nan 8.380 nan 0.000 0.429 262 S N -1.215 114.404 115.700 -0.136 0.000 2.461 262 S HA 0.072 4.543 4.470 0.002 0.000 0.228 262 S C 1.492 176.066 174.600 -0.045 0.000 1.005 262 S CA 0.414 58.568 58.200 -0.077 0.000 0.942 262 S CB -0.047 63.116 63.200 -0.062 0.000 0.776 262 S HN 0.126 nan 8.310 nan 0.000 0.514 263 K N 0.688 121.068 120.400 -0.033 0.000 2.404 263 K HA 0.394 4.716 4.320 0.002 0.000 0.194 263 K C 0.243 176.825 176.600 -0.031 0.000 1.023 263 K CA 0.029 56.322 56.287 0.011 0.000 1.094 263 K CB -0.043 32.515 32.500 0.096 0.000 0.841 263 K HN 0.450 nan 8.250 nan 0.000 0.523 264 L N 0.719 121.879 121.223 -0.105 0.000 2.332 264 L HA 0.235 4.576 4.340 0.002 0.000 0.269 264 L C 0.394 177.210 176.870 -0.090 0.000 1.016 264 L CA -1.003 53.740 54.840 -0.161 0.000 0.809 264 L CB 0.994 42.904 42.059 -0.247 0.000 1.280 264 L HN -0.078 nan 8.230 nan 0.000 0.447 265 D N 3.000 123.352 120.400 -0.081 0.000 2.368 265 D HA 0.002 4.643 4.640 0.002 0.000 0.268 265 D C -1.511 174.774 176.300 -0.024 0.000 1.298 265 D CA -1.291 52.684 54.000 -0.041 0.000 0.938 265 D CB 1.184 41.964 40.800 -0.034 0.000 1.101 265 D HN 0.213 nan 8.370 nan 0.000 0.509 266 P HA -0.179 nan 4.420 nan 0.000 0.217 266 P C 1.101 178.409 177.300 0.014 0.000 1.148 266 P CA 1.414 64.515 63.100 0.001 0.000 0.828 266 P CB -0.141 31.559 31.700 0.001 0.000 0.783 267 T N -5.196 109.363 114.554 0.009 0.000 3.129 267 T HA 0.090 4.441 4.350 0.002 0.000 0.251 267 T C 1.469 176.182 174.700 0.021 0.000 1.117 267 T CA 0.393 62.501 62.100 0.013 0.000 1.034 267 T CB -0.231 68.640 68.868 0.005 0.000 0.968 267 T HN 0.027 nan 8.240 nan 0.000 0.526 268 Q N 0.259 120.074 119.800 0.026 0.000 2.113 268 Q HA 0.222 4.563 4.340 0.002 0.000 0.225 268 Q C -0.333 175.715 176.000 0.080 0.000 0.786 268 Q CA 0.237 56.065 55.803 0.042 0.000 0.989 268 Q CB 1.661 30.413 28.738 0.023 0.000 1.174 268 Q HN 0.422 nan 8.270 nan 0.000 0.470 269 T N 1.592 116.185 114.554 0.066 0.000 2.792 269 T HA 0.450 4.801 4.350 0.002 0.000 0.280 269 T C -0.145 174.624 174.700 0.115 0.000 0.990 269 T CA -0.356 61.791 62.100 0.079 0.000 0.960 269 T CB 1.603 70.478 68.868 0.012 0.000 0.939 269 T HN 0.068 nan 8.240 nan 0.000 0.439 270 S N 2.235 118.030 115.700 0.158 0.000 2.578 270 S HA 0.833 5.304 4.470 0.002 0.000 0.301 270 S C -1.121 173.613 174.600 0.223 0.000 1.091 270 S CA -0.912 57.393 58.200 0.175 0.000 1.032 270 S CB 1.476 64.789 63.200 0.188 0.000 1.064 270 S HN 0.556 nan 8.310 nan 0.000 0.508 271 F N 1.919 121.885 119.950 0.027 0.000 2.612 271 F HA 0.611 5.140 4.527 0.002 0.000 0.332 271 F C -1.656 174.154 175.800 0.017 0.000 1.167 271 F CA -1.570 56.438 58.000 0.013 0.000 0.970 271 F CB 1.368 40.373 39.000 0.010 0.000 1.234 271 F HN 0.605 nan 8.300 nan 0.000 0.453 272 L N 7.135 128.171 121.223 -0.312 0.000 2.335 272 L HA 0.438 4.779 4.340 0.002 0.000 0.268 272 L C -0.508 176.072 176.870 -0.484 0.000 1.037 272 L CA -0.154 54.490 54.840 -0.327 0.000 0.895 272 L CB 0.326 42.318 42.059 -0.113 0.000 1.266 272 L HN 0.569 nan 8.230 nan 0.000 0.439 273 K N 5.652 125.641 120.400 -0.686 0.000 2.263 273 K HA 0.380 4.701 4.320 0.002 0.000 0.282 273 K C -0.801 175.659 176.600 -0.232 0.000 1.089 273 K CA -0.305 55.695 56.287 -0.479 0.000 0.907 273 K CB 0.482 32.673 32.500 -0.515 0.000 1.148 273 K HN 0.583 nan 8.250 nan 0.000 0.470 274 M N 3.328 122.838 119.600 -0.150 0.000 2.144 274 M HA 0.255 4.736 4.480 0.002 0.000 0.356 274 M C 0.102 176.359 176.300 -0.071 0.000 1.217 274 M CA -0.542 54.699 55.300 -0.098 0.000 1.087 274 M CB 1.638 34.190 32.600 -0.081 0.000 1.609 274 M HN 0.541 nan 8.290 nan 0.000 0.467 275 A N 2.117 124.901 122.820 -0.059 0.000 2.371 275 A HA 0.305 4.626 4.320 0.002 0.000 0.257 275 A C 0.386 177.947 177.584 -0.038 0.000 1.089 275 A CA -0.424 51.588 52.037 -0.043 0.000 0.794 275 A CB 0.184 19.163 19.000 -0.035 0.000 1.029 275 A HN 0.981 nan 8.150 nan 0.000 0.488 276 D N 0.655 121.036 120.400 -0.032 0.000 2.751 276 D HA -0.186 4.455 4.640 0.002 0.000 0.233 276 D C 1.062 177.340 176.300 -0.037 0.000 1.149 276 D CA 1.610 55.591 54.000 -0.031 0.000 0.682 276 D CB -1.486 39.297 40.800 -0.029 0.000 1.068 276 D HN 0.819 nan 8.370 nan 0.000 0.429 277 S N -1.682 113.995 115.700 -0.039 0.000 2.564 277 S HA 0.429 4.900 4.470 0.002 0.000 0.231 277 S C 1.373 175.954 174.600 -0.033 0.000 1.067 277 S CA 1.130 59.303 58.200 -0.046 0.000 0.908 277 S CB 1.319 64.486 63.200 -0.057 0.000 0.809 277 S HN 1.068 nan 8.310 nan 0.000 0.491 278 G N 0.966 109.753 108.800 -0.022 0.000 2.562 278 G HA2 -0.071 3.890 3.960 0.002 0.000 0.250 278 G HA3 -0.071 3.890 3.960 0.002 0.000 0.250 278 G C 0.791 175.681 174.900 -0.016 0.000 1.269 278 G CA -0.072 45.028 45.100 -0.001 0.000 0.919 278 G HN 1.192 nan 8.290 nan 0.000 0.574 279 G N -1.169 107.631 108.800 0.001 0.000 2.464 279 G HA2 0.285 4.246 3.960 0.002 0.000 0.217 279 G HA3 0.285 4.246 3.960 0.002 0.000 0.217 279 G C 0.782 175.551 174.900 -0.219 0.000 1.138 279 G CA 1.626 46.658 45.100 -0.113 0.000 0.793 279 G HN 0.644 nan 8.290 nan 0.000 0.539 280 Q N 0.085 119.767 119.800 -0.197 0.000 2.700 280 Q HA 0.206 4.547 4.340 0.002 0.000 0.249 280 Q C -2.123 173.791 176.000 -0.143 0.000 1.033 280 Q CA -1.683 53.976 55.803 -0.241 0.000 0.804 280 Q CB 2.124 30.640 28.738 -0.371 0.000 1.164 280 Q HN 0.178 nan 8.270 nan 0.000 0.500 281 P HA -0.204 nan 4.420 nan 0.000 0.219 281 P C 1.370 178.605 177.300 -0.109 0.000 1.146 281 P CA 1.214 64.256 63.100 -0.096 0.000 0.808 281 P CB 0.363 32.016 31.700 -0.079 0.000 0.779 282 Q N -0.282 119.451 119.800 -0.111 0.000 2.436 282 Q HA -0.059 4.282 4.340 0.002 0.000 0.209 282 Q C 1.553 177.480 176.000 -0.122 0.000 0.965 282 Q CA 1.281 57.026 55.803 -0.097 0.000 0.910 282 Q CB -0.928 27.788 28.738 -0.037 0.000 0.980 282 Q HN 0.313 nan 8.270 nan 0.000 0.491 283 L N 0.719 121.858 121.223 -0.140 0.000 2.357 283 L HA 0.057 4.398 4.340 0.002 0.000 0.211 283 L C 2.225 179.020 176.870 -0.126 0.000 1.075 283 L CA 1.309 56.069 54.840 -0.134 0.000 0.830 283 L CB -0.002 41.953 42.059 -0.173 0.000 0.996 283 L HN 0.277 nan 8.230 nan 0.000 0.467 284 T N -4.177 110.307 114.554 -0.117 0.000 3.037 284 T HA 0.064 4.415 4.350 0.002 0.000 0.252 284 T C 1.000 175.624 174.700 -0.126 0.000 1.073 284 T CA 0.068 62.105 62.100 -0.104 0.000 1.091 284 T CB 0.263 69.086 68.868 -0.075 0.000 0.935 284 T HN 0.189 nan 8.240 nan 0.000 0.488 285 Q N 1.010 120.720 119.800 -0.151 0.000 2.903 285 Q HA 0.220 4.561 4.340 0.002 0.000 0.342 285 Q C -2.283 173.575 176.000 -0.237 0.000 0.808 285 Q CA -1.457 54.245 55.803 -0.168 0.000 1.004 285 Q CB 1.730 30.402 28.738 -0.111 0.000 1.470 285 Q HN 0.345 nan 8.270 nan 0.000 0.387 286 P HA -0.165 nan 4.420 nan 0.000 0.218 286 P C 1.403 178.395 177.300 -0.513 0.000 1.149 286 P CA 1.377 64.175 63.100 -0.504 0.000 0.817 286 P CB 0.179 31.399 31.700 -0.799 0.000 0.785 287 G N 1.125 109.586 108.800 -0.565 0.000 2.514 287 G HA2 -0.300 3.661 3.960 0.002 0.000 0.217 287 G HA3 -0.300 3.661 3.960 0.002 0.000 0.217 287 G C 1.763 176.659 174.900 -0.006 0.000 1.198 287 G CA 1.271 46.307 45.100 -0.107 0.000 0.780 287 G HN 0.315 nan 8.290 nan 0.000 0.565 288 K N -0.421 119.949 120.400 -0.050 0.000 2.057 288 K HA 0.036 4.357 4.320 0.002 0.000 0.206 288 K C 2.442 179.032 176.600 -0.015 0.000 1.050 288 K CA 0.897 57.175 56.287 -0.015 0.000 0.935 288 K CB -0.243 32.243 32.500 -0.023 0.000 0.715 288 K HN 0.233 nan 8.250 nan 0.000 0.439 289 L N 1.331 122.523 121.223 -0.053 0.000 2.046 289 L HA -0.135 4.206 4.340 0.002 0.000 0.208 289 L C 1.950 178.818 176.870 -0.003 0.000 1.077 289 L CA 1.969 56.784 54.840 -0.042 0.000 0.747 289 L CB -0.840 41.169 42.059 -0.084 0.000 0.896 289 L HN 0.174 nan 8.230 nan 0.000 0.432 290 T N -0.752 113.800 114.554 -0.004 0.000 2.720 290 T HA -0.246 4.106 4.350 0.002 0.000 0.268 290 T C 1.757 176.486 174.700 0.048 0.000 1.037 290 T CA 1.719 63.858 62.100 0.066 0.000 1.144 290 T CB -0.189 68.766 68.868 0.144 0.000 0.864 290 T HN 0.496 nan 8.240 nan 0.000 0.444 291 E N 0.719 120.913 120.200 -0.011 0.000 2.072 291 E HA -0.098 4.253 4.350 0.002 0.000 0.191 291 E C 2.418 178.867 176.600 -0.251 0.000 0.985 291 E CA 0.905 57.204 56.400 -0.169 0.000 0.801 291 E CB -0.207 29.440 29.700 -0.088 0.000 0.750 291 E HN 0.468 nan 8.360 nan 0.000 0.452 292 A N 0.669 123.486 122.820 -0.004 0.000 1.908 292 A HA -0.202 4.119 4.320 0.002 0.000 0.218 292 A C 1.986 179.686 177.584 0.193 0.000 1.181 292 A CA 1.347 53.460 52.037 0.127 0.000 0.627 292 A CB -0.879 18.189 19.000 0.112 0.000 0.818 292 A HN 0.494 nan 8.150 nan 0.000 0.445 293 F N 0.643 120.584 119.950 -0.015 0.000 2.234 293 F HA -0.081 4.446 4.527 0.001 0.000 0.299 293 F C 2.117 177.957 175.800 0.067 0.000 1.087 293 F CA 1.746 59.773 58.000 0.044 0.000 1.340 293 F CB -0.257 38.722 39.000 -0.035 0.000 1.031 293 F HN 0.264 nan 8.300 nan 0.000 0.500 294 K N -0.922 119.432 120.400 -0.076 0.000 2.026 294 K HA -0.230 4.091 4.320 0.002 0.000 0.208 294 K C 2.077 178.615 176.600 -0.104 0.000 1.048 294 K CA 1.884 58.052 56.287 -0.199 0.000 0.929 294 K CB -0.463 31.866 32.500 -0.285 0.000 0.713 294 K HN 0.240 nan 8.250 nan 0.000 0.439 295 Y N -0.352 119.996 120.300 0.080 0.000 2.293 295 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 295 Y C 2.036 177.999 175.900 0.104 0.000 1.137 295 Y CA 0.579 58.727 58.100 0.080 0.000 1.202 295 Y CB -0.745 37.769 38.460 0.091 0.000 0.990 295 Y HN 0.108 nan 8.280 nan 0.000 0.537 296 F N 0.323 120.343 119.950 0.117 0.000 2.075 296 F HA -0.212 4.316 4.527 0.001 0.000 0.297 296 F C 1.981 177.783 175.800 0.004 0.000 1.113 296 F CA 1.473 59.514 58.000 0.068 0.000 1.218 296 F CB -0.701 38.360 39.000 0.102 0.000 0.984 296 F HN -0.065 nan 8.300 nan 0.000 0.472 297 L N -0.203 120.920 121.223 -0.166 0.000 2.046 297 L HA -0.261 4.080 4.340 0.002 0.000 0.208 297 L C 2.520 179.390 176.870 -0.001 0.000 1.077 297 L CA 1.623 56.371 54.840 -0.152 0.000 0.747 297 L CB -0.911 41.014 42.059 -0.223 0.000 0.896 297 L HN 0.247 nan 8.230 nan 0.000 0.432 298 Q N -0.319 119.493 119.800 0.019 0.000 2.124 298 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 298 Q C 2.283 178.270 176.000 -0.022 0.000 0.977 298 Q CA 1.370 57.195 55.803 0.038 0.000 0.850 298 Q CB -0.386 28.412 28.738 0.100 0.000 0.901 298 Q HN 0.616 nan 8.270 nan 0.000 0.429 299 G N 0.535 109.312 108.800 -0.039 0.000 2.448 299 G HA2 -0.210 3.751 3.960 0.002 0.000 0.219 299 G HA3 -0.210 3.751 3.960 0.002 0.000 0.219 299 G C 1.270 176.078 174.900 -0.154 0.000 1.127 299 G CA 0.420 45.472 45.100 -0.079 0.000 0.766 299 G HN 0.224 nan 8.290 nan 0.000 0.552 300 M N 0.037 119.506 119.600 -0.217 0.000 2.595 300 M HA 0.228 4.709 4.480 0.002 0.000 0.248 300 M C 1.825 177.919 176.300 -0.343 0.000 1.119 300 M CA 0.768 55.919 55.300 -0.249 0.000 1.079 300 M CB 0.528 33.008 32.600 -0.200 0.000 1.472 300 M HN 0.354 nan 8.290 nan 0.000 0.501 301 G N -0.284 108.352 108.800 -0.273 0.000 2.176 301 G HA2 -0.250 3.711 3.960 0.002 0.000 0.232 301 G HA3 -0.250 3.711 3.960 0.002 0.000 0.232 301 G C -0.410 174.287 174.900 -0.338 0.000 0.986 301 G CA -0.602 44.316 45.100 -0.304 0.000 0.643 301 G HN 0.427 nan 8.290 nan 0.000 0.522 302 Y N 0.908 121.192 120.300 -0.026 0.000 2.613 302 Y HA 0.530 5.081 4.550 0.001 0.000 0.354 302 Y C 1.579 177.478 175.900 -0.001 0.000 1.063 302 Y CA -0.588 57.513 58.100 0.002 0.000 1.384 302 Y CB 0.792 39.314 38.460 0.104 0.000 1.199 302 Y HN 0.084 nan 8.280 nan 0.000 0.517 303 M N 1.453 121.109 119.600 0.093 0.000 2.428 303 M HA 0.321 4.802 4.480 0.002 0.000 0.239 303 M C 0.623 176.956 176.300 0.054 0.000 1.121 303 M CA 0.163 55.496 55.300 0.056 0.000 1.019 303 M CB -0.584 32.026 32.600 0.017 0.000 1.485 303 M HN 0.592 nan 8.290 nan 0.000 0.484 304 A N 0.000 122.857 122.820 0.062 0.000 2.254 304 A HA 0.000 4.321 4.320 0.002 0.000 0.244 304 A CA 0.000 52.053 52.037 0.026 0.000 0.836 304 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486