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 2p4m_1_E DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.323 176.300 0.038 0.000 1.140 5 M CA 0.000 55.302 55.300 0.003 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N -0.250 115.474 115.700 0.041 0.000 2.329 6 S HA 0.245 4.715 4.470 -0.000 0.000 0.215 6 S C 1.845 176.463 174.600 0.030 0.000 1.031 6 S CA 2.391 60.607 58.200 0.028 0.000 0.985 6 S CB -0.536 nan 63.200 nan 0.000 0.917 6 S HN 1.706 nan 8.310 nan 0.000 0.441 7 V N 1.200 121.141 119.914 0.045 0.000 2.446 7 V HA 0.180 4.300 4.120 -0.000 0.000 0.244 7 V C 0.669 176.746 176.094 -0.028 0.000 1.039 7 V CA 0.622 62.937 62.300 0.024 0.000 1.045 7 V CB -0.262 31.604 31.823 0.073 0.000 0.681 7 V HN 0.498 nan 8.190 nan 0.000 0.459 8 I N 0.718 121.297 120.570 0.016 0.000 2.321 8 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 8 I C 0.350 176.538 176.117 0.118 0.000 0.998 8 I CA -0.277 61.006 61.300 -0.028 0.000 1.227 8 I CB 1.272 39.238 38.000 -0.056 0.000 1.368 8 I HN 0.129 nan 8.210 nan 0.000 0.466 9 A N 4.420 127.268 122.820 0.047 0.000 2.259 9 A HA 0.391 4.711 4.320 -0.000 0.000 0.278 9 A C 1.231 178.949 177.584 0.224 0.000 1.107 9 A CA -0.273 51.831 52.037 0.110 0.000 0.828 9 A CB 0.277 19.297 19.000 0.033 0.000 1.111 9 A HN 0.763 nan 8.150 nan 0.000 0.498 10 T N -0.092 114.576 114.554 0.190 0.000 2.821 10 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 10 T C 0.778 175.596 174.700 0.197 0.000 1.046 10 T CA 1.929 64.164 62.100 0.225 0.000 1.139 10 T CB -0.122 68.815 68.868 0.116 0.000 0.871 10 T HN 0.594 nan 8.240 nan 0.000 0.454 11 Q N 0.440 120.326 119.800 0.144 0.000 2.331 11 Q HA 0.499 4.839 4.340 -0.000 0.000 0.267 11 Q C -1.164 174.923 176.000 0.145 0.000 1.006 11 Q CA -0.361 55.534 55.803 0.154 0.000 0.818 11 Q CB 0.844 29.648 28.738 0.110 0.000 1.276 11 Q HN 0.060 nan 8.270 nan 0.000 0.450 12 M N 1.807 121.558 119.600 0.252 0.000 2.572 12 M HA 0.523 5.003 4.480 -0.000 0.000 0.299 12 M C -0.399 176.123 176.300 0.370 0.000 1.205 12 M CA -0.618 54.842 55.300 0.266 0.000 0.876 12 M CB 1.900 34.672 32.600 0.287 0.000 1.728 12 M HN 0.817 nan 8.290 nan 0.000 0.458 13 T N -0.777 113.928 114.554 0.252 0.000 2.927 13 T HA 0.910 5.260 4.350 -0.000 0.000 0.286 13 T C -0.961 173.932 174.700 0.322 0.000 1.040 13 T CA -0.532 61.674 62.100 0.177 0.000 1.010 13 T CB 2.039 70.921 68.868 0.023 0.000 1.177 13 T HN 0.670 nan 8.240 nan 0.000 0.546 14 Y N -2.147 118.198 120.300 0.075 0.000 2.638 14 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 14 Y C -1.415 174.426 175.900 -0.099 0.000 1.155 14 Y CA -1.432 56.660 58.100 -0.013 0.000 1.046 14 Y CB 1.464 39.901 38.460 -0.037 0.000 1.303 14 Y HN 0.690 nan 8.280 nan 0.000 0.460 15 K N 2.100 122.501 120.400 0.002 0.000 2.376 15 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 15 K C -1.669 174.844 176.600 -0.146 0.000 0.939 15 K CA -1.030 55.169 56.287 -0.146 0.000 0.809 15 K CB 2.758 35.142 32.500 -0.194 0.000 1.121 15 K HN 0.580 nan 8.250 nan 0.000 0.425 16 V N 3.862 123.700 119.914 -0.126 0.000 2.394 16 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 16 V C -1.028 174.909 176.094 -0.261 0.000 1.031 16 V CA -0.756 61.554 62.300 0.016 0.000 0.881 16 V CB 0.474 32.454 31.823 0.261 0.000 0.982 16 V HN 0.613 nan 8.190 nan 0.000 0.451 17 Y N 5.018 125.339 120.300 0.034 0.000 2.388 17 Y HA 0.655 5.205 4.550 -0.000 0.000 0.328 17 Y C 0.089 176.055 175.900 0.111 0.000 0.963 17 Y CA -0.414 57.713 58.100 0.045 0.000 1.240 17 Y CB 1.716 40.154 38.460 -0.037 0.000 1.118 17 Y HN 0.623 nan 8.280 nan 0.000 0.484 18 M N 4.128 123.881 119.600 0.256 0.000 2.393 18 M HA 0.720 5.200 4.480 -0.000 0.000 0.316 18 M C -1.086 175.278 176.300 0.105 0.000 1.087 18 M CA -0.267 55.161 55.300 0.213 0.000 0.937 18 M CB 1.371 34.131 32.600 0.267 0.000 1.668 18 M HN 0.594 nan 8.290 nan 0.000 0.438 19 S N 2.836 118.517 115.700 -0.032 0.000 2.588 19 S HA 1.069 5.539 4.470 -0.000 0.000 0.275 19 S C -0.544 173.763 174.600 -0.488 0.000 1.130 19 S CA -0.131 57.856 58.200 -0.356 0.000 0.855 19 S CB 2.053 65.183 63.200 -0.117 0.000 1.116 19 S HN 1.287 nan 8.310 nan 0.000 0.472 20 G N 0.336 108.560 108.800 -0.959 0.000 2.333 20 G HA2 0.521 4.481 3.960 -0.000 0.000 0.288 20 G HA3 0.521 4.481 3.960 -0.000 0.000 0.288 20 G C -0.992 173.671 174.900 -0.395 0.000 1.286 20 G CA -0.012 44.817 45.100 -0.452 0.000 0.865 20 G HN 1.700 nan 8.290 nan 0.000 0.506 21 T N -2.622 112.032 114.554 0.167 0.000 2.900 21 T HA 0.726 5.076 4.350 -0.000 0.000 0.295 21 T C -1.171 173.801 174.700 0.452 0.000 1.044 21 T CA -0.787 61.526 62.100 0.355 0.000 0.995 21 T CB 2.071 71.101 68.868 0.270 0.000 1.072 21 T HN 1.209 nan 8.240 nan 0.000 0.473 22 V N 3.008 123.137 119.914 0.359 0.000 2.443 22 V HA 0.425 4.545 4.120 -0.000 0.000 0.293 22 V C -0.184 176.005 176.094 0.158 0.000 1.021 22 V CA -0.975 61.378 62.300 0.088 0.000 0.848 22 V CB 0.854 32.217 31.823 -0.768 0.000 0.998 22 V HN 1.060 nan 8.190 nan 0.000 0.424 23 N N 4.007 122.833 118.700 0.211 0.000 2.721 23 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 23 N C 1.207 176.836 175.510 0.197 0.000 1.072 23 N CA 1.914 55.083 53.050 0.197 0.000 0.710 23 N CB -1.056 37.542 38.487 0.184 0.000 0.993 23 N HN 1.508 nan 8.380 nan 0.000 0.547 24 G N -1.557 107.367 108.800 0.207 0.000 2.199 24 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 24 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 24 G C -0.090 174.966 174.900 0.259 0.000 0.982 24 G CA 0.585 45.803 45.100 0.198 0.000 0.632 24 G HN 0.881 nan 8.290 nan 0.000 0.529 25 H N -0.053 119.162 119.070 0.240 0.000 2.864 25 H HA 0.538 5.094 4.556 -0.000 0.000 0.281 25 H C 0.134 175.711 175.328 0.415 0.000 1.093 25 H CA -0.702 55.530 56.048 0.307 0.000 1.453 25 H CB -0.008 29.951 29.762 0.328 0.000 1.462 25 H HN 0.280 nan 8.280 nan 0.000 0.480 26 Y N 6.792 127.051 120.300 -0.069 0.000 2.346 26 Y HA 0.283 4.833 4.550 -0.000 0.000 0.330 26 Y C -1.088 174.879 175.900 0.111 0.000 1.178 26 Y CA -0.405 57.698 58.100 0.005 0.000 1.331 26 Y CB 0.191 38.614 38.460 -0.061 0.000 1.253 26 Y HN 0.616 nan 8.280 nan 0.000 0.529 27 F N 1.481 121.038 119.950 -0.656 0.000 2.668 27 F HA 0.719 5.246 4.527 -0.000 0.000 0.309 27 F C -1.772 173.709 175.800 -0.533 0.000 1.117 27 F CA -1.222 56.561 58.000 -0.362 0.000 0.951 27 F CB 1.521 40.561 39.000 0.067 0.000 1.323 27 F HN 0.408 nan 8.300 nan 0.000 0.451 28 E N 1.415 121.588 120.200 -0.045 0.000 2.272 28 E HA 0.676 5.026 4.350 -0.000 0.000 0.269 28 E C -1.728 175.022 176.600 0.250 0.000 0.877 28 E CA -1.164 55.245 56.400 0.015 0.000 0.755 28 E CB 3.236 32.955 29.700 0.032 0.000 1.192 28 E HN 0.546 nan 8.360 nan 0.000 0.422 29 V N 2.406 122.489 119.914 0.282 0.000 2.656 29 V HA 0.340 4.460 4.120 -0.000 0.000 0.307 29 V C -0.606 175.610 176.094 0.203 0.000 1.051 29 V CA -0.727 61.746 62.300 0.289 0.000 0.893 29 V CB 2.058 34.130 31.823 0.416 0.000 0.999 29 V HN 0.638 nan 8.190 nan 0.000 0.426 30 E N 1.858 122.138 120.200 0.133 0.000 2.212 30 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 30 E C -0.278 176.323 176.600 0.002 0.000 0.902 30 E CA -0.568 55.843 56.400 0.018 0.000 0.779 30 E CB 2.539 32.242 29.700 0.006 0.000 1.172 30 E HN 0.862 nan 8.360 nan 0.000 0.409 31 G N 1.922 110.681 108.800 -0.068 0.000 2.591 31 G HA2 0.377 4.337 3.960 -0.000 0.000 0.306 31 G HA3 0.377 4.337 3.960 -0.000 0.000 0.306 31 G C -1.191 173.635 174.900 -0.123 0.000 1.334 31 G CA -0.522 44.563 45.100 -0.026 0.000 0.981 31 G HN 0.373 nan 8.290 nan 0.000 0.491 32 D N 0.683 120.997 120.400 -0.143 0.000 2.440 32 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 32 D C 0.221 176.302 176.300 -0.365 0.000 1.084 32 D CA 0.002 53.867 54.000 -0.226 0.000 0.843 32 D CB 1.967 42.675 40.800 -0.153 0.000 1.097 32 D HN 0.559 nan 8.370 nan 0.000 0.531 33 G N 1.271 109.618 108.800 -0.754 0.000 2.511 33 G HA2 0.738 4.698 3.960 -0.000 0.000 0.318 33 G HA3 0.738 4.698 3.960 -0.000 0.000 0.318 33 G C -0.725 173.668 174.900 -0.845 0.000 1.210 33 G CA -0.748 43.623 45.100 -1.215 0.000 0.969 33 G HN 0.398 nan 8.290 nan 0.000 0.484 34 K N -0.892 119.218 120.400 -0.482 0.000 2.556 34 K HA 0.868 5.188 4.320 -0.000 0.000 0.274 34 K C -0.394 176.171 176.600 -0.059 0.000 0.966 34 K CA -0.742 55.459 56.287 -0.143 0.000 0.865 34 K CB 2.068 34.527 32.500 -0.069 0.000 1.444 34 K HN 1.438 nan 8.250 nan 0.000 0.433 35 G N 0.726 109.615 108.800 0.147 0.000 2.321 35 G HA2 0.290 4.250 3.960 -0.000 0.000 0.296 35 G HA3 0.290 4.250 3.960 -0.000 0.000 0.296 35 G C -1.921 173.257 174.900 0.463 0.000 1.287 35 G CA -1.114 44.126 45.100 0.233 0.000 0.846 35 G HN 0.398 nan 8.290 nan 0.000 0.508 36 K N 1.815 122.474 120.400 0.431 0.000 2.527 36 K HA 0.357 4.677 4.320 -0.000 0.000 0.240 36 K C -1.826 174.964 176.600 0.318 0.000 0.989 36 K CA -1.800 54.689 56.287 0.338 0.000 0.985 36 K CB 3.007 35.644 32.500 0.229 0.000 1.221 36 K HN 0.166 nan 8.250 nan 0.000 0.458 37 P HA -0.184 nan 4.420 nan 0.000 0.219 37 P C 0.392 177.538 177.300 -0.257 0.000 1.146 37 P CA 1.326 64.266 63.100 -0.268 0.000 0.808 37 P CB 0.099 31.364 31.700 -0.725 0.000 0.779 38 Y N -0.292 120.044 120.300 0.060 0.000 2.482 38 Y HA 0.083 4.633 4.550 -0.000 0.000 0.270 38 Y C 2.265 178.212 175.900 0.077 0.000 1.152 38 Y CA 0.325 58.462 58.100 0.061 0.000 1.292 38 Y CB -0.117 38.368 38.460 0.042 0.000 1.070 38 Y HN -0.079 nan 8.280 nan 0.000 0.528 39 E N -0.749 119.574 120.200 0.205 0.000 2.460 39 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 39 E C 1.658 178.336 176.600 0.129 0.000 1.011 39 E CA 0.683 57.176 56.400 0.156 0.000 0.912 39 E CB 0.378 30.167 29.700 0.149 0.000 0.953 39 E HN 0.384 nan 8.360 nan 0.000 0.494 40 G N 2.320 111.206 108.800 0.144 0.000 2.179 40 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 40 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 40 G C -0.133 174.851 174.900 0.141 0.000 1.010 40 G CA 0.575 45.755 45.100 0.133 0.000 0.736 40 G HN 0.273 nan 8.290 nan 0.000 0.513 41 E N -0.380 119.923 120.200 0.172 0.000 2.183 41 E HA 0.673 5.023 4.350 -0.000 0.000 0.271 41 E C -0.031 176.659 176.600 0.150 0.000 0.919 41 E CA -0.523 55.960 56.400 0.139 0.000 0.781 41 E CB 1.625 31.396 29.700 0.119 0.000 1.140 41 E HN 0.322 nan 8.360 nan 0.000 0.402 42 Q N 1.471 121.320 119.800 0.082 0.000 2.386 42 Q HA 0.362 4.702 4.340 -0.000 0.000 0.274 42 Q C -1.811 174.205 176.000 0.025 0.000 1.011 42 Q CA -0.456 55.352 55.803 0.008 0.000 0.867 42 Q CB 2.608 31.326 28.738 -0.033 0.000 1.409 42 Q HN 0.526 nan 8.270 nan 0.000 0.395 43 T N 1.214 115.768 114.554 -0.000 0.000 2.933 43 T HA 0.679 5.029 4.350 -0.000 0.000 0.305 43 T C -2.086 172.594 174.700 -0.032 0.000 1.092 43 T CA -0.438 61.669 62.100 0.012 0.000 1.008 43 T CB 1.743 70.613 68.868 0.003 0.000 1.102 43 T HN 0.347 nan 8.240 nan 0.000 0.469 44 V N 4.354 124.279 119.914 0.019 0.000 2.888 44 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 44 V C -1.172 174.927 176.094 0.009 0.000 1.114 44 V CA -0.826 61.462 62.300 -0.020 0.000 0.940 44 V CB 2.084 33.986 31.823 0.132 0.000 1.021 44 V HN 0.950 nan 8.190 nan 0.000 0.426 45 K N 6.134 126.510 120.400 -0.041 0.000 2.307 45 K HA 0.618 4.938 4.320 -0.000 0.000 0.263 45 K C -1.517 175.071 176.600 -0.020 0.000 0.973 45 K CA -0.675 55.592 56.287 -0.035 0.000 0.846 45 K CB 1.105 33.569 32.500 -0.061 0.000 1.100 45 K HN 0.511 nan 8.250 nan 0.000 0.438 46 L N 2.867 124.079 121.223 -0.018 0.000 2.331 46 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 46 L C -0.052 176.774 176.870 -0.075 0.000 1.022 46 L CA -0.537 54.305 54.840 0.003 0.000 0.812 46 L CB 1.560 43.675 42.059 0.093 0.000 1.257 46 L HN 0.686 nan 8.230 nan 0.000 0.435 47 T N 1.226 115.771 114.554 -0.016 0.000 2.879 47 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 47 T C -0.226 174.499 174.700 0.042 0.000 0.993 47 T CA -0.425 61.661 62.100 -0.023 0.000 0.975 47 T CB 2.094 70.957 68.868 -0.009 0.000 0.981 47 T HN 0.186 nan 8.240 nan 0.000 0.439 48 V N 4.505 124.435 119.914 0.027 0.000 2.381 48 V HA 0.128 4.247 4.120 -0.000 0.000 0.257 48 V C 1.757 177.908 176.094 0.094 0.000 1.057 48 V CA 0.158 62.518 62.300 0.100 0.000 1.013 48 V CB -0.107 31.761 31.823 0.075 0.000 1.069 48 V HN 1.171 nan 8.190 nan 0.000 0.484 49 T N 1.367 115.994 114.554 0.122 0.000 3.054 49 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 49 T C 0.560 175.328 174.700 0.114 0.000 1.092 49 T CA 0.238 62.402 62.100 0.106 0.000 1.121 49 T CB 0.391 69.329 68.868 0.116 0.000 0.912 49 T HN 0.491 nan 8.240 nan 0.000 0.489 50 K N -0.491 119.990 120.400 0.134 0.000 2.523 50 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 50 K C 0.333 177.030 176.600 0.161 0.000 0.932 50 K CA -0.094 56.277 56.287 0.139 0.000 0.812 50 K CB 1.394 33.988 32.500 0.157 0.000 1.326 50 K HN 0.144 nan 8.250 nan 0.000 0.433 51 G N 1.387 110.284 108.800 0.161 0.000 2.159 51 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 51 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 51 G C 0.280 175.351 174.900 0.284 0.000 0.977 51 G CA 0.028 45.246 45.100 0.196 0.000 0.652 51 G HN 0.870 nan 8.290 nan 0.000 0.531 52 G N 0.295 109.196 108.800 0.169 0.000 2.507 52 G HA2 0.674 4.634 3.960 -0.000 0.000 0.271 52 G HA3 0.674 4.634 3.960 -0.000 0.000 0.271 52 G C -1.188 173.756 174.900 0.073 0.000 1.189 52 G CA -0.354 44.804 45.100 0.096 0.000 0.859 52 G HN 0.337 nan 8.290 nan 0.000 0.542 53 P HA 0.248 nan 4.420 nan 0.000 0.275 53 P C -0.215 177.012 177.300 -0.122 0.000 1.227 53 P CA -0.396 62.680 63.100 -0.039 0.000 0.781 53 P CB 1.189 32.863 31.700 -0.043 0.000 0.906 54 L N 4.719 125.782 121.223 -0.267 0.000 2.410 54 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 54 L C -1.160 175.307 176.870 -0.671 0.000 1.152 54 L CA -1.452 53.005 54.840 -0.638 0.000 0.855 54 L CB 0.335 41.733 42.059 -1.100 0.000 1.129 54 L HN 0.303 nan 8.230 nan 0.000 0.463 55 P HA 0.052 nan 4.420 nan 0.000 0.255 55 P C -0.725 176.430 177.300 -0.241 0.000 1.427 55 P CA 0.274 63.159 63.100 -0.358 0.000 0.863 55 P CB -0.285 31.254 31.700 -0.269 0.000 1.444 56 F N -2.479 117.297 119.950 -0.290 0.000 2.650 56 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 56 F C -0.517 175.088 175.800 -0.326 0.000 1.091 56 F CA -2.460 55.341 58.000 -0.332 0.000 0.962 56 F CB 0.349 39.094 39.000 -0.424 0.000 1.363 56 F HN -0.212 nan 8.300 nan 0.000 0.482 57 A N 2.400 125.163 122.820 -0.095 0.000 2.520 57 A HA 0.027 4.347 4.320 -0.000 0.000 0.245 57 A C 0.761 178.285 177.584 -0.099 0.000 1.072 57 A CA -0.150 51.774 52.037 -0.188 0.000 0.761 57 A CB -0.315 18.567 19.000 -0.197 0.000 1.004 57 A HN 1.097 nan 8.150 nan 0.000 0.499 58 W N 2.723 123.792 121.300 -0.385 0.000 2.374 58 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 58 W C 0.349 176.829 176.519 -0.065 0.000 1.218 58 W CA 1.857 59.051 57.345 -0.252 0.000 1.245 58 W CB -0.070 29.212 29.460 -0.297 0.000 1.126 58 W HN 0.842 nan 8.180 nan 0.000 0.545 59 D N 1.382 121.703 120.400 -0.132 0.000 2.190 59 D HA -0.252 4.388 4.640 -0.000 0.000 0.200 59 D C 2.014 178.421 176.300 0.179 0.000 0.992 59 D CA 2.326 56.300 54.000 -0.042 0.000 0.854 59 D CB -0.654 40.013 40.800 -0.222 0.000 0.936 59 D HN 0.521 nan 8.370 nan 0.000 0.462 60 I N -2.409 118.206 120.570 0.076 0.000 2.614 60 I HA -0.107 4.063 4.170 -0.000 0.000 0.258 60 I C 1.865 178.009 176.117 0.046 0.000 1.189 60 I CA 0.935 62.419 61.300 0.307 0.000 1.462 60 I CB -0.203 37.910 38.000 0.189 0.000 1.092 60 I HN -0.093 nan 8.210 nan 0.000 0.442 61 L N 0.965 121.929 121.223 -0.433 0.000 2.463 61 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 61 L C 2.794 179.339 176.870 -0.542 0.000 1.088 61 L CA 0.801 55.217 54.840 -0.706 0.000 0.849 61 L CB -0.290 41.052 42.059 -1.195 0.000 1.012 61 L HN 0.394 nan 8.230 nan 0.000 0.468 62 S N 0.827 116.240 115.700 -0.477 0.000 2.370 62 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 62 S C -0.776 173.872 174.600 0.080 0.000 1.033 62 S CA 0.806 58.963 58.200 -0.073 0.000 1.011 62 S CB -1.701 61.621 63.200 0.203 0.000 0.852 62 S HN 0.239 nan 8.310 nan 0.000 0.457 63 P HA 0.185 nan 4.420 nan 0.000 0.253 63 P C 0.525 177.882 177.300 0.095 0.000 1.260 63 P CA 0.394 63.508 63.100 0.024 0.000 0.800 63 P CB 0.033 31.700 31.700 -0.056 0.000 1.162 64 Q N -1.740 118.163 119.800 0.172 0.000 2.319 64 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 64 Q C 0.730 176.926 176.000 0.326 0.000 0.884 64 Q CA 0.219 56.229 55.803 0.345 0.000 0.938 64 Q CB -0.670 28.303 28.738 0.391 0.000 1.098 64 Q HN 0.254 nan 8.270 nan 0.000 0.517 70 I N 1.289 121.879 120.570 0.032 0.000 2.394 70 I HA 0.068 4.238 4.170 -0.000 0.000 0.251 70 I C -0.982 175.103 176.117 -0.053 0.000 1.136 70 I CA 0.366 61.663 61.300 -0.006 0.000 1.425 70 I CB -2.670 35.290 38.000 -0.067 0.000 1.079 70 I HN 0.340 nan 8.210 nan 0.000 0.425 71 P HA -0.161 nan 4.420 nan 0.000 0.222 71 P C 0.867 177.931 177.300 -0.393 0.000 1.142 71 P CA 1.264 64.155 63.100 -0.349 0.000 0.788 71 P CB -0.259 30.903 31.700 -0.897 0.000 0.767 72 F N -0.797 119.078 119.950 -0.125 0.000 2.980 72 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 72 F C 0.582 176.370 175.800 -0.020 0.000 1.211 72 F CA -0.012 57.961 58.000 -0.044 0.000 1.328 72 F CB -0.706 38.308 39.000 0.024 0.000 1.154 72 F HN -0.322 nan 8.300 nan 0.000 0.528 73 T N 0.305 114.911 114.554 0.085 0.000 2.797 73 T HA 0.181 4.530 4.350 -0.000 0.000 0.279 73 T C -0.140 174.635 174.700 0.125 0.000 0.991 73 T CA -0.883 61.277 62.100 0.100 0.000 0.979 73 T CB 1.524 70.467 68.868 0.125 0.000 0.943 73 T HN 0.117 nan 8.240 nan 0.000 0.444 74 K N 3.384 123.823 120.400 0.066 0.000 2.338 74 K HA 0.176 4.496 4.320 -0.000 0.000 0.290 74 K C -1.259 175.347 176.600 0.009 0.000 1.069 74 K CA -0.163 56.168 56.287 0.074 0.000 0.941 74 K CB 0.144 32.677 32.500 0.054 0.000 1.023 74 K HN 0.541 nan 8.250 nan 0.000 0.477 75 Y N 4.928 125.237 120.300 0.016 0.000 2.341 75 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 75 Y C -1.785 174.126 175.900 0.019 0.000 1.014 75 Y CA -2.188 55.910 58.100 -0.003 0.000 1.111 75 Y CB 1.263 39.701 38.460 -0.037 0.000 1.194 75 Y HN 0.643 nan 8.280 nan 0.000 0.462 76 P HA 0.118 nan 4.420 nan 0.000 0.272 76 P C 0.174 177.534 177.300 0.100 0.000 1.230 76 P CA -0.194 62.953 63.100 0.078 0.000 0.788 76 P CB 0.892 32.612 31.700 0.033 0.000 0.949 77 E N 0.716 120.957 120.200 0.070 0.000 2.204 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 77 E C 0.948 177.573 176.600 0.043 0.000 0.990 77 E CA 1.278 57.711 56.400 0.055 0.000 0.821 77 E CB -0.142 29.579 29.700 0.035 0.000 0.750 77 E HN 0.599 nan 8.360 nan 0.000 0.477 78 D N 0.260 120.684 120.400 0.040 0.000 2.349 78 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 78 D C 0.472 176.789 176.300 0.029 0.000 1.029 78 D CA 0.266 54.285 54.000 0.031 0.000 0.879 78 D CB -0.018 40.799 40.800 0.029 0.000 0.906 78 D HN 0.146 nan 8.370 nan 0.000 0.528 79 I N 1.142 121.737 120.570 0.042 0.000 2.382 79 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 79 I C -2.463 173.667 176.117 0.021 0.000 1.002 79 I CA -2.495 58.818 61.300 0.022 0.000 1.135 79 I CB 1.855 39.855 38.000 0.001 0.000 1.288 79 I HN -0.399 nan 8.210 nan 0.000 0.448 80 P HA -0.057 nan 4.420 nan 0.000 0.262 80 P C -0.654 176.470 177.300 -0.294 0.000 1.182 80 P CA 0.046 63.082 63.100 -0.107 0.000 0.761 80 P CB 0.464 32.126 31.700 -0.062 0.000 0.795 81 D N 2.553 122.715 120.400 -0.396 0.000 2.468 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 81 D C 0.797 176.823 176.300 -0.458 0.000 1.155 81 D CA -0.396 53.142 54.000 -0.770 0.000 0.924 81 D CB -0.083 40.369 40.800 -0.580 0.000 1.029 81 D HN 0.332 nan 8.370 nan 0.000 0.515 82 Y N 3.374 123.359 120.300 -0.525 0.000 2.114 82 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 82 Y C 1.775 177.447 175.900 -0.379 0.000 1.165 82 Y CA 1.733 59.623 58.100 -0.351 0.000 1.148 82 Y CB 0.039 38.326 38.460 -0.289 0.000 0.972 82 Y HN 0.266 nan 8.280 nan 0.000 0.504 83 V N 0.433 120.106 119.914 -0.403 0.000 2.379 83 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 83 V C 2.237 178.145 176.094 -0.309 0.000 1.044 83 V CA 2.160 64.102 62.300 -0.598 0.000 1.036 83 V CB -0.482 30.904 31.823 -0.727 0.000 0.664 83 V HN 0.322 nan 8.190 nan 0.000 0.453 84 K N -0.364 119.918 120.400 -0.197 0.000 2.148 84 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 84 K C 2.217 178.847 176.600 0.051 0.000 1.050 84 K CA 1.298 57.591 56.287 0.011 0.000 0.942 84 K CB -0.164 32.278 32.500 -0.097 0.000 0.724 84 K HN 0.528 nan 8.250 nan 0.000 0.446 85 Q N 0.246 119.974 119.800 -0.119 0.000 2.226 85 Q HA -0.118 4.221 4.340 -0.000 0.000 0.204 85 Q C 2.135 178.048 176.000 -0.145 0.000 0.975 85 Q CA 1.616 57.345 55.803 -0.124 0.000 0.866 85 Q CB -0.017 28.603 28.738 -0.196 0.000 0.915 85 Q HN 0.337 nan 8.270 nan 0.000 0.440 86 S N -0.276 115.266 115.700 -0.264 0.000 2.423 86 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 86 S C 0.526 174.971 174.600 -0.258 0.000 1.014 86 S CA 0.154 58.153 58.200 -0.336 0.000 0.965 86 S CB -0.260 62.652 63.200 -0.480 0.000 0.785 86 S HN 0.116 nan 8.310 nan 0.000 0.495 87 F N 2.843 122.810 119.950 0.029 0.000 2.410 87 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 87 F C -0.850 174.975 175.800 0.042 0.000 1.134 87 F CA -2.147 55.905 58.000 0.087 0.000 1.227 87 F CB 0.452 39.546 39.000 0.155 0.000 1.194 87 F HN -0.047 nan 8.300 nan 0.000 0.571 88 P HA -0.110 nan 4.420 nan 0.000 0.223 88 P C 0.772 178.219 177.300 0.245 0.000 1.151 88 P CA 1.189 64.468 63.100 0.298 0.000 0.787 88 P CB 0.227 32.022 31.700 0.158 0.000 0.788 89 E N 0.264 120.518 120.200 0.088 0.000 2.085 89 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 89 E C 1.398 177.970 176.600 -0.046 0.000 0.994 89 E CA 1.527 57.937 56.400 0.017 0.000 0.801 89 E CB -0.801 28.883 29.700 -0.025 0.000 0.743 89 E HN 0.367 nan 8.360 nan 0.000 0.453 90 G N -0.806 107.818 108.800 -0.294 0.000 2.610 90 G HA2 0.020 3.980 3.960 -0.000 0.000 0.304 90 G HA3 0.020 3.980 3.960 -0.000 0.000 0.304 90 G C -0.644 174.114 174.900 -0.236 0.000 1.309 90 G CA -0.528 44.232 45.100 -0.567 0.000 0.906 90 G HN 0.403 nan 8.290 nan 0.000 0.521 91 F N -1.862 117.891 119.950 -0.329 0.000 2.711 91 F HA 0.918 5.445 4.527 -0.000 0.000 0.313 91 F C -0.019 175.782 175.800 0.001 0.000 1.141 91 F CA -0.291 57.631 58.000 -0.129 0.000 0.941 91 F CB 1.350 40.291 39.000 -0.098 0.000 1.349 91 F HN 1.370 nan 8.300 nan 0.000 0.464 92 T N -0.758 113.764 114.554 -0.054 0.000 2.924 92 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 92 T C -1.370 173.386 174.700 0.093 0.000 1.045 92 T CA -0.596 61.381 62.100 -0.204 0.000 1.015 92 T CB 2.039 70.832 68.868 -0.126 0.000 1.103 92 T HN 1.200 nan 8.240 nan 0.000 0.496 93 W N 0.282 121.525 121.300 -0.095 0.000 2.950 93 W HA 0.768 5.428 4.660 -0.000 0.000 0.340 93 W C -1.446 174.977 176.519 -0.159 0.000 1.139 93 W CA -1.015 56.272 57.345 -0.097 0.000 1.188 93 W CB 1.068 30.474 29.460 -0.090 0.000 1.426 93 W HN 0.728 nan 8.180 nan 0.000 0.531 94 E N 2.369 122.660 120.200 0.151 0.000 2.224 94 E HA 0.421 4.771 4.350 -0.000 0.000 0.265 94 E C -1.087 175.551 176.600 0.062 0.000 0.878 94 E CA -0.935 55.493 56.400 0.047 0.000 0.759 94 E CB 3.314 32.986 29.700 -0.048 0.000 1.164 94 E HN 0.365 nan 8.360 nan 0.000 0.414 95 R N 3.498 124.048 120.500 0.083 0.000 2.599 95 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 95 R C -1.283 174.917 176.300 -0.166 0.000 0.963 95 R CA -0.540 55.524 56.100 -0.060 0.000 0.883 95 R CB 1.029 31.318 30.300 -0.019 0.000 1.171 95 R HN 0.509 nan 8.270 nan 0.000 0.450 96 I N 5.003 125.436 120.570 -0.228 0.000 2.378 96 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 96 I C -0.384 175.530 176.117 -0.338 0.000 0.992 96 I CA -0.634 60.526 61.300 -0.233 0.000 1.154 96 I CB 2.001 39.902 38.000 -0.165 0.000 1.315 96 I HN 0.475 nan 8.210 nan 0.000 0.448 97 M N 6.100 125.491 119.600 -0.348 0.000 2.167 97 M HA 0.395 4.875 4.480 -0.000 0.000 0.333 97 M C -0.824 175.311 176.300 -0.276 0.000 1.030 97 M CA -0.397 54.644 55.300 -0.432 0.000 0.963 97 M CB 1.232 33.547 32.600 -0.475 0.000 1.589 97 M HN 0.404 nan 8.290 nan 0.000 0.431 98 N N 3.614 122.150 118.700 -0.272 0.000 2.511 98 N HA 0.414 5.154 4.740 -0.000 0.000 0.249 98 N C -1.448 173.949 175.510 -0.189 0.000 0.971 98 N CA -0.132 52.828 53.050 -0.150 0.000 0.938 98 N CB 1.106 39.544 38.487 -0.081 0.000 1.131 98 N HN 0.426 nan 8.380 nan 0.000 0.505 99 F N 0.869 120.794 119.950 -0.041 0.000 2.375 99 F HA 0.129 4.656 4.527 -0.000 0.000 0.333 99 F C 2.119 177.902 175.800 -0.028 0.000 1.104 99 F CA -0.638 57.319 58.000 -0.073 0.000 1.149 99 F CB 1.163 40.137 39.000 -0.043 0.000 1.190 99 F HN 0.470 nan 8.300 nan 0.000 0.533 100 E N -0.195 120.096 120.200 0.151 0.000 2.338 100 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 100 E C 0.438 177.156 176.600 0.197 0.000 1.007 100 E CA 1.300 57.790 56.400 0.151 0.000 0.849 100 E CB -0.373 29.407 29.700 0.133 0.000 0.774 100 E HN 0.667 nan 8.360 nan 0.000 0.506 101 D N -0.370 120.206 120.400 0.294 0.000 2.358 101 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 101 D C 1.241 177.614 176.300 0.121 0.000 1.123 101 D CA 0.321 54.449 54.000 0.214 0.000 0.833 101 D CB 0.548 41.496 40.800 0.247 0.000 0.946 101 D HN 0.326 nan 8.370 nan 0.000 0.505 102 G N -0.486 108.375 108.800 0.102 0.000 2.213 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.226 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.226 102 G C 0.534 175.415 174.900 -0.032 0.000 0.992 102 G CA -0.049 45.070 45.100 0.032 0.000 0.632 102 G HN 0.794 nan 8.290 nan 0.000 0.511 103 A N 0.042 122.813 122.820 -0.082 0.000 2.477 103 A HA 0.634 4.954 4.320 -0.000 0.000 0.246 103 A C 0.248 177.750 177.584 -0.136 0.000 1.078 103 A CA 0.785 52.595 52.037 -0.378 0.000 0.770 103 A CB 0.871 19.223 19.000 -1.081 0.000 1.011 103 A HN 1.233 nan 8.150 nan 0.000 0.494 104 V N 2.048 121.839 119.914 -0.205 0.000 2.638 104 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 104 V C -0.409 175.638 176.094 -0.078 0.000 1.052 104 V CA -0.571 61.682 62.300 -0.077 0.000 0.885 104 V CB 1.522 33.298 31.823 -0.079 0.000 0.999 104 V HN 1.051 nan 8.190 nan 0.000 0.424 105 C N 2.978 122.248 119.300 -0.051 0.000 2.455 105 C HA 0.828 5.288 4.460 -0.000 0.000 0.320 105 C C 0.435 175.268 174.990 -0.261 0.000 1.226 105 C CA -0.656 58.256 59.018 -0.177 0.000 1.569 105 C CB 1.550 29.199 27.740 -0.151 0.000 2.200 105 C HN 0.963 nan 8.230 nan 0.000 0.491 106 T N 0.058 114.424 114.554 -0.313 0.000 2.792 106 T HA 0.762 5.112 4.350 -0.000 0.000 0.280 106 T C -0.857 173.660 174.700 -0.305 0.000 0.990 106 T CA -0.486 61.462 62.100 -0.253 0.000 0.960 106 T CB 1.058 69.826 68.868 -0.166 0.000 0.939 106 T HN 0.465 nan 8.240 nan 0.000 0.439 107 V N 2.766 122.559 119.914 -0.202 0.000 2.588 107 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 107 V C -0.043 175.970 176.094 -0.135 0.000 1.042 107 V CA -0.923 61.305 62.300 -0.120 0.000 0.877 107 V CB 1.763 33.643 31.823 0.095 0.000 0.996 107 V HN 1.202 nan 8.190 nan 0.000 0.425 108 S N 3.016 118.569 115.700 -0.245 0.000 2.526 108 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 108 S C -0.911 173.333 174.600 -0.595 0.000 1.092 108 S CA -0.782 57.190 58.200 -0.380 0.000 0.980 108 S CB 1.893 64.959 63.200 -0.224 0.000 1.048 108 S HN 0.898 nan 8.310 nan 0.000 0.483 109 N N 0.893 119.048 118.700 -0.907 0.000 2.229 109 N HA 0.409 5.149 4.740 -0.000 0.000 0.298 109 N C -2.179 172.977 175.510 -0.589 0.000 1.114 109 N CA -0.523 51.968 53.050 -0.932 0.000 0.776 109 N CB 2.166 39.518 38.487 -1.893 0.000 1.501 109 N HN 0.751 nan 8.380 nan 0.000 0.474 110 D N 1.780 121.995 120.400 -0.309 0.000 2.502 110 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 110 D C -1.265 174.994 176.300 -0.068 0.000 1.092 110 D CA -0.312 53.572 54.000 -0.193 0.000 0.839 110 D CB 1.493 42.258 40.800 -0.060 0.000 1.264 110 D HN 0.451 nan 8.370 nan 0.000 0.511 111 S N 1.674 117.268 115.700 -0.176 0.000 2.498 111 S HA 0.493 4.963 4.470 -0.000 0.000 0.317 111 S C -0.361 174.426 174.600 0.312 0.000 1.090 111 S CA -0.707 57.568 58.200 0.124 0.000 1.089 111 S CB 1.398 64.523 63.200 -0.124 0.000 0.997 111 S HN 0.547 nan 8.310 nan 0.000 0.470 112 S N 2.759 118.742 115.700 0.471 0.000 2.634 112 S HA 0.811 5.281 4.470 -0.000 0.000 0.296 112 S C -0.769 174.160 174.600 0.548 0.000 1.104 112 S CA -0.838 57.654 58.200 0.487 0.000 0.920 112 S CB 1.364 64.736 63.200 0.286 0.000 1.111 112 S HN 0.662 nan 8.310 nan 0.000 0.493 113 I N 0.607 121.432 120.570 0.426 0.000 2.545 113 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 113 I C -1.267 174.884 176.117 0.055 0.000 1.040 113 I CA -0.570 60.806 61.300 0.127 0.000 1.068 113 I CB 1.950 39.923 38.000 -0.045 0.000 1.251 113 I HN 0.882 nan 8.210 nan 0.000 0.424 114 Q N 5.767 125.546 119.800 -0.035 0.000 2.533 114 Q HA 0.441 4.781 4.340 -0.000 0.000 0.251 114 Q C 0.205 176.164 176.000 -0.068 0.000 0.966 114 Q CA 0.289 56.082 55.803 -0.018 0.000 0.714 114 Q CB 1.428 30.179 28.738 0.022 0.000 1.284 114 Q HN 1.030 nan 8.270 nan 0.000 0.478 115 G N 3.788 112.544 108.800 -0.074 0.000 2.601 115 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.306 115 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.306 115 G C 0.518 175.327 174.900 -0.150 0.000 1.172 115 G CA 0.486 45.535 45.100 -0.084 0.000 0.966 115 G HN 0.645 nan 8.290 nan 0.000 0.542 116 N N 0.575 119.200 118.700 -0.126 0.000 2.270 116 N HA 0.196 4.936 4.740 -0.000 0.000 0.198 116 N C -0.377 175.025 175.510 -0.181 0.000 1.117 116 N CA 0.713 53.678 53.050 -0.141 0.000 0.845 116 N CB 0.026 38.476 38.487 -0.061 0.000 0.980 116 N HN 0.596 nan 8.380 nan 0.000 0.486 117 C N 0.904 120.073 119.300 -0.218 0.000 2.431 117 C HA 0.534 4.994 4.460 -0.000 0.000 0.321 117 C C -0.747 174.111 174.990 -0.221 0.000 1.202 117 C CA -0.876 58.053 59.018 -0.148 0.000 1.398 117 C CB -0.517 27.199 27.740 -0.040 0.000 2.047 117 C HN 0.098 nan 8.230 nan 0.000 0.465 118 F N 3.304 123.256 119.950 0.004 0.000 2.384 118 F HA 0.475 5.002 4.527 -0.000 0.000 0.338 118 F C 1.084 176.760 175.800 -0.207 0.000 1.103 118 F CA 0.185 58.126 58.000 -0.098 0.000 1.157 118 F CB 1.356 40.263 39.000 -0.155 0.000 1.167 118 F HN 0.437 nan 8.300 nan 0.000 0.529 119 T N 2.984 117.578 114.554 0.066 0.000 2.786 119 T HA 0.409 4.759 4.350 -0.000 0.000 0.283 119 T C -1.372 173.360 174.700 0.054 0.000 0.992 119 T CA -0.509 61.592 62.100 0.001 0.000 0.954 119 T CB 0.276 69.231 68.868 0.145 0.000 0.934 119 T HN 0.135 nan 8.240 nan 0.000 0.440 120 Y N 2.030 122.404 120.300 0.124 0.000 2.342 120 Y HA 0.415 4.965 4.550 -0.000 0.000 0.338 120 Y C 0.391 176.270 175.900 -0.035 0.000 0.965 120 Y CA -1.413 56.725 58.100 0.062 0.000 1.159 120 Y CB 0.475 38.995 38.460 0.099 0.000 1.157 120 Y HN 0.659 nan 8.280 nan 0.000 0.486 121 H N 1.629 120.839 119.070 0.234 0.000 2.541 121 H HA 0.639 5.195 4.556 -0.000 0.000 0.316 121 H C -0.892 174.450 175.328 0.023 0.000 1.043 121 H CA -0.610 55.532 56.048 0.156 0.000 1.232 121 H CB 1.057 30.869 29.762 0.084 0.000 1.406 121 H HN 0.395 nan 8.280 nan 0.000 0.469 122 V N 4.626 124.631 119.914 0.151 0.000 2.495 122 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 122 V C -0.326 175.808 176.094 0.068 0.000 1.031 122 V CA -1.029 61.293 62.300 0.036 0.000 0.871 122 V CB 1.666 33.549 31.823 0.100 0.000 0.988 122 V HN 0.632 nan 8.190 nan 0.000 0.432 123 K N 4.196 124.599 120.400 0.005 0.000 2.307 123 K HA 0.510 4.829 4.320 -0.000 0.000 0.263 123 K C -1.225 175.426 176.600 0.085 0.000 0.973 123 K CA -0.301 56.005 56.287 0.031 0.000 0.846 123 K CB 2.314 34.803 32.500 -0.019 0.000 1.100 123 K HN 0.593 nan 8.250 nan 0.000 0.438 124 F N 1.333 121.280 119.950 -0.006 0.000 2.458 124 F HA 0.290 4.817 4.527 -0.000 0.000 0.336 124 F C -0.091 175.752 175.800 0.071 0.000 1.114 124 F CA -0.386 57.661 58.000 0.078 0.000 0.987 124 F CB 1.655 40.807 39.000 0.253 0.000 1.130 124 F HN 0.358 nan 8.300 nan 0.000 0.458 125 S N 4.378 119.877 115.700 -0.335 0.000 2.789 125 S HA 0.717 5.186 4.470 -0.000 0.000 0.286 125 S C -0.656 173.803 174.600 -0.234 0.000 1.153 125 S CA -0.285 57.837 58.200 -0.128 0.000 1.084 125 S CB 0.395 63.544 63.200 -0.085 0.000 1.036 125 S HN 1.075 nan 8.310 nan 0.000 0.484 126 G N 3.341 112.175 108.800 0.058 0.000 2.495 126 G HA2 0.775 4.735 3.960 -0.000 0.000 0.318 126 G HA3 0.775 4.735 3.960 -0.000 0.000 0.318 126 G C -1.216 173.837 174.900 0.255 0.000 1.257 126 G CA -0.759 44.469 45.100 0.214 0.000 0.962 126 G HN 1.067 nan 8.290 nan 0.000 0.483 127 L N -1.339 119.950 121.223 0.110 0.000 2.765 127 L HA 0.730 5.070 4.340 -0.000 0.000 0.263 127 L C 0.002 176.794 176.870 -0.130 0.000 1.068 127 L CA -1.282 53.602 54.840 0.073 0.000 0.903 127 L CB 1.050 43.140 42.059 0.052 0.000 1.512 127 L HN 0.400 nan 8.230 nan 0.000 0.404 128 N N -1.101 117.574 118.700 -0.041 0.000 2.741 128 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 128 N C -0.961 174.457 175.510 -0.153 0.000 1.115 128 N CA 1.031 54.032 53.050 -0.081 0.000 0.724 128 N CB -1.680 36.751 38.487 -0.095 0.000 1.090 128 N HN 0.597 nan 8.380 nan 0.000 0.558 129 F N 1.071 121.016 119.950 -0.009 0.000 2.471 129 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 129 F C -1.372 174.410 175.800 -0.030 0.000 1.095 129 F CA -1.820 56.154 58.000 -0.044 0.000 1.174 129 F CB 0.384 39.327 39.000 -0.096 0.000 1.105 129 F HN -0.135 nan 8.300 nan 0.000 0.535 130 P HA -0.023 nan 4.420 nan 0.000 0.264 130 P C -1.800 175.532 177.300 0.054 0.000 1.193 130 P CA -0.918 62.219 63.100 0.063 0.000 0.763 130 P CB 0.255 31.976 31.700 0.034 0.000 0.810 131 P HA -0.193 nan 4.420 nan 0.000 0.217 131 P C 0.409 177.709 177.300 -0.000 0.000 1.148 131 P CA 1.648 64.764 63.100 0.027 0.000 0.828 131 P CB 0.089 31.804 31.700 0.026 0.000 0.783 132 N N -0.534 118.162 118.700 -0.008 0.000 2.251 132 N HA 0.114 4.854 4.740 -0.000 0.000 0.217 132 N C 1.075 176.555 175.510 -0.051 0.000 1.124 132 N CA 0.172 53.206 53.050 -0.027 0.000 0.843 132 N CB 0.403 38.880 38.487 -0.018 0.000 1.024 132 N HN 0.132 nan 8.380 nan 0.000 0.501 133 G N 1.202 109.967 108.800 -0.060 0.000 2.547 133 G HA2 0.269 4.229 3.960 -0.000 0.000 0.291 133 G HA3 0.269 4.229 3.960 -0.000 0.000 0.291 133 G C -1.533 173.251 174.900 -0.194 0.000 1.211 133 G CA -0.930 44.097 45.100 -0.122 0.000 0.950 133 G HN -0.089 nan 8.290 nan 0.000 0.504 134 P HA -0.052 nan 4.420 nan 0.000 0.220 134 P C 1.871 178.989 177.300 -0.304 0.000 1.148 134 P CA 0.317 63.202 63.100 -0.359 0.000 0.803 134 P CB 0.157 31.508 31.700 -0.582 0.000 0.782 135 V N -0.799 118.929 119.914 -0.311 0.000 2.302 135 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 135 V C 2.333 178.295 176.094 -0.220 0.000 1.036 135 V CA 1.629 63.758 62.300 -0.283 0.000 1.020 135 V CB -1.022 30.538 31.823 -0.438 0.000 0.657 135 V HN 0.046 nan 8.190 nan 0.000 0.453 136 M N -0.516 118.985 119.600 -0.165 0.000 2.319 136 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 136 M C 1.889 178.131 176.300 -0.096 0.000 1.068 136 M CA 1.266 56.508 55.300 -0.098 0.000 1.118 136 M CB -1.006 31.569 32.600 -0.041 0.000 1.395 136 M HN 0.323 nan 8.290 nan 0.000 0.435 137 Q N 0.649 120.382 119.800 -0.112 0.000 2.360 137 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 137 Q C -0.134 175.795 176.000 -0.118 0.000 0.915 137 Q CA 0.040 55.782 55.803 -0.101 0.000 0.943 137 Q CB 0.059 28.741 28.738 -0.093 0.000 1.064 137 Q HN 0.462 nan 8.270 nan 0.000 0.511 138 K N 0.999 121.309 120.400 -0.150 0.000 3.451 138 K HA -0.170 4.150 4.320 -0.000 0.000 0.273 138 K C 0.251 176.761 176.600 -0.150 0.000 0.944 138 K CA 0.290 56.473 56.287 -0.174 0.000 0.734 138 K CB -0.454 31.938 32.500 -0.180 0.000 1.437 138 K HN -0.009 nan 8.250 nan 0.000 0.454 139 K N -0.160 120.148 120.400 -0.155 0.000 2.387 139 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 139 K C 0.664 177.185 176.600 -0.131 0.000 1.030 139 K CA 0.449 56.659 56.287 -0.129 0.000 1.099 139 K CB 0.830 33.255 32.500 -0.125 0.000 0.863 139 K HN 0.570 nan 8.250 nan 0.000 0.529 140 T N -1.177 113.284 114.554 -0.154 0.000 2.913 140 T HA 0.303 4.653 4.350 -0.000 0.000 0.287 140 T C 0.424 175.046 174.700 -0.131 0.000 1.008 140 T CA -0.461 61.551 62.100 -0.148 0.000 1.067 140 T CB 1.483 70.243 68.868 -0.181 0.000 0.996 140 T HN 0.032 nan 8.240 nan 0.000 0.513 141 Q N 0.965 120.700 119.800 -0.109 0.000 2.215 141 Q HA 0.463 4.803 4.340 -0.000 0.000 0.337 141 Q C 0.387 176.365 176.000 -0.037 0.000 0.887 141 Q CA -0.531 55.237 55.803 -0.058 0.000 1.134 141 Q CB 0.832 29.549 28.738 -0.035 0.000 1.303 141 Q HN 1.319 nan 8.270 nan 0.000 0.421 142 G N 0.405 109.151 108.800 -0.090 0.000 2.690 142 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 142 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 142 G C -1.165 173.690 174.900 -0.075 0.000 1.277 142 G CA -1.115 43.962 45.100 -0.037 0.000 0.799 142 G HN 0.240 nan 8.290 nan 0.000 0.613 143 W N 0.966 122.322 121.300 0.093 0.000 2.251 143 W HA 0.550 5.210 4.660 -0.000 0.000 0.329 143 W C 0.987 177.544 176.519 0.064 0.000 1.234 143 W CA -0.470 56.918 57.345 0.072 0.000 1.228 143 W CB 0.677 30.150 29.460 0.022 0.000 1.135 143 W HN 0.496 nan 8.180 nan 0.000 0.576 144 E N 3.277 123.668 120.200 0.318 0.000 2.404 144 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 144 E C -1.893 174.795 176.600 0.147 0.000 1.074 144 E CA -1.448 55.073 56.400 0.202 0.000 0.917 144 E CB -0.226 29.568 29.700 0.157 0.000 0.965 144 E HN 0.034 nan 8.360 nan 0.000 0.433 145 P HA -0.053 nan 4.420 nan 0.000 0.264 145 P C -0.498 176.804 177.300 0.003 0.000 1.183 145 P CA 0.290 63.413 63.100 0.040 0.000 0.763 145 P CB 0.489 32.208 31.700 0.032 0.000 0.807 146 S N 0.792 116.467 115.700 -0.041 0.000 2.671 146 S HA 0.693 5.163 4.470 -0.000 0.000 0.299 146 S C -0.644 173.916 174.600 -0.068 0.000 1.116 146 S CA -0.833 57.320 58.200 -0.077 0.000 0.912 146 S CB 1.774 64.865 63.200 -0.182 0.000 1.130 146 S HN 0.328 nan 8.310 nan 0.000 0.501 147 S N 0.214 115.883 115.700 -0.052 0.000 2.779 147 S HA 0.364 4.834 4.470 -0.000 0.000 0.293 147 S C -1.229 173.381 174.600 0.017 0.000 1.150 147 S CA -0.500 57.695 58.200 -0.009 0.000 1.057 147 S CB 0.788 63.985 63.200 -0.005 0.000 1.021 147 S HN 0.753 nan 8.310 nan 0.000 0.485 148 E N 3.375 123.569 120.200 -0.009 0.000 2.167 148 E HA 0.228 4.577 4.350 -0.000 0.000 0.284 148 E C -0.177 176.362 176.600 -0.102 0.000 1.016 148 E CA -0.719 55.637 56.400 -0.073 0.000 0.817 148 E CB 0.616 30.245 29.700 -0.119 0.000 1.080 148 E HN 0.435 nan 8.360 nan 0.000 0.397 149 R N 5.381 125.781 120.500 -0.167 0.000 2.267 149 R HA 0.249 4.589 4.340 -0.000 0.000 0.319 149 R C -1.231 174.766 176.300 -0.505 0.000 1.067 149 R CA -0.137 55.673 56.100 -0.485 0.000 0.936 149 R CB -0.132 29.997 30.300 -0.284 0.000 1.006 149 R HN 0.561 nan 8.270 nan 0.000 0.452 150 L N 6.691 127.444 121.223 -0.783 0.000 2.365 150 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 150 L C -0.523 176.023 176.870 -0.540 0.000 1.000 150 L CA -0.869 53.589 54.840 -0.637 0.000 0.819 150 L CB 1.553 43.105 42.059 -0.845 0.000 1.284 150 L HN 0.601 nan 8.230 nan 0.000 0.418 151 F N 1.170 120.856 119.950 -0.439 0.000 2.662 151 F HA 0.935 5.462 4.527 -0.000 0.000 0.312 151 F C -0.921 174.797 175.800 -0.137 0.000 1.113 151 F CA -1.169 56.687 58.000 -0.240 0.000 0.951 151 F CB 1.470 40.381 39.000 -0.149 0.000 1.344 151 F HN 0.411 nan 8.300 nan 0.000 0.462 152 A N 2.331 125.107 122.820 -0.073 0.000 2.290 152 A HA 0.831 5.151 4.320 -0.000 0.000 0.310 152 A C -0.711 176.821 177.584 -0.087 0.000 1.202 152 A CA -0.787 51.147 52.037 -0.172 0.000 0.837 152 A CB 0.955 19.937 19.000 -0.030 0.000 1.139 152 A HN 0.942 nan 8.150 nan 0.000 0.509 153 R N 1.974 122.359 120.500 -0.191 0.000 2.515 153 R HA 0.477 4.817 4.340 -0.000 0.000 0.278 153 R C 0.373 176.640 176.300 -0.055 0.000 1.107 153 R CA 0.360 56.429 56.100 -0.051 0.000 0.945 153 R CB 1.189 31.487 30.300 -0.004 0.000 1.219 153 R HN 1.952 nan 8.270 nan 0.000 0.434 154 G N 2.276 111.075 108.800 -0.001 0.000 2.305 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.287 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.287 154 G C 0.816 175.723 174.900 0.012 0.000 1.036 154 G CA 0.768 45.871 45.100 0.006 0.000 0.887 154 G HN 1.633 nan 8.290 nan 0.000 0.505 155 G N -2.062 106.752 108.800 0.024 0.000 2.184 155 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 155 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 155 G C 0.395 175.364 174.900 0.115 0.000 0.975 155 G CA 1.170 46.317 45.100 0.078 0.000 0.642 155 G HN 1.112 nan 8.290 nan 0.000 0.536 156 M N -0.369 119.213 119.600 -0.030 0.000 2.537 156 M HA 0.723 5.203 4.480 -0.000 0.000 0.324 156 M C -0.347 175.681 176.300 -0.453 0.000 1.187 156 M CA -1.058 54.157 55.300 -0.143 0.000 0.993 156 M CB 2.021 34.559 32.600 -0.103 0.000 1.666 156 M HN 0.081 nan 8.290 nan 0.000 0.461 157 L N 2.756 123.563 121.223 -0.694 0.000 2.272 157 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 157 L C -1.417 175.261 176.870 -0.320 0.000 1.032 157 L CA -0.149 54.304 54.840 -0.645 0.000 0.810 157 L CB 0.825 42.343 42.059 -0.901 0.000 1.205 157 L HN 0.517 nan 8.230 nan 0.000 0.422 158 I N 4.818 125.080 120.570 -0.513 0.000 2.362 158 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 158 I C 0.532 176.470 176.117 -0.300 0.000 0.994 158 I CA -0.042 60.990 61.300 -0.446 0.000 1.158 158 I CB 1.730 39.337 38.000 -0.655 0.000 1.315 158 I HN 0.690 nan 8.210 nan 0.000 0.451 159 G N 5.161 113.892 108.800 -0.116 0.000 2.415 159 G HA2 0.548 4.508 3.960 -0.000 0.000 0.327 159 G HA3 0.548 4.508 3.960 -0.000 0.000 0.327 159 G C -0.854 173.984 174.900 -0.102 0.000 1.182 159 G CA -0.536 44.520 45.100 -0.073 0.000 0.924 159 G HN 0.521 nan 8.290 nan 0.000 0.470 160 N N 1.424 120.048 118.700 -0.127 0.000 2.296 160 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 160 N C -1.503 173.867 175.510 -0.233 0.000 1.033 160 N CA -0.655 52.289 53.050 -0.177 0.000 0.839 160 N CB 2.521 40.901 38.487 -0.177 0.000 1.395 160 N HN 0.434 nan 8.380 nan 0.000 0.479 161 N N 1.534 120.063 118.700 -0.284 0.000 2.397 161 N HA 0.343 5.083 4.740 -0.000 0.000 0.291 161 N C -1.564 173.727 175.510 -0.366 0.000 1.065 161 N CA -0.400 52.475 53.050 -0.291 0.000 0.884 161 N CB 1.202 39.520 38.487 -0.280 0.000 1.551 161 N HN 0.334 nan 8.380 nan 0.000 0.487 162 F N 3.501 123.397 119.950 -0.090 0.000 2.462 162 F HA 0.344 4.871 4.527 -0.000 0.000 0.354 162 F C 0.977 176.703 175.800 -0.122 0.000 1.192 162 F CA -0.394 57.556 58.000 -0.082 0.000 1.173 162 F CB 0.437 39.406 39.000 -0.052 0.000 1.402 162 F HN 0.146 nan 8.300 nan 0.000 0.595 163 M N 2.473 122.063 119.600 -0.016 0.000 2.368 163 M HA 0.708 5.188 4.480 -0.000 0.000 0.311 163 M C -0.175 176.239 176.300 0.190 0.000 1.168 163 M CA -0.513 54.757 55.300 -0.051 0.000 1.044 163 M CB 1.755 34.066 32.600 -0.482 0.000 1.506 163 M HN 0.469 nan 8.290 nan 0.000 0.475 164 A N 2.345 125.366 122.820 0.335 0.000 2.488 164 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 164 A C -1.393 176.366 177.584 0.292 0.000 1.045 164 A CA -0.684 51.520 52.037 0.277 0.000 0.703 164 A CB 1.257 20.327 19.000 0.117 0.000 1.271 164 A HN 0.792 nan 8.150 nan 0.000 0.400 165 L N 2.348 123.617 121.223 0.077 0.000 2.292 165 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 165 L C 0.343 177.254 176.870 0.068 0.000 1.065 165 L CA -0.476 54.286 54.840 -0.129 0.000 0.806 165 L CB 1.495 43.386 42.059 -0.279 0.000 1.175 165 L HN 0.700 nan 8.230 nan 0.000 0.431 166 K N 3.925 124.326 120.400 0.001 0.000 2.350 166 K HA 0.406 4.726 4.320 -0.000 0.000 0.279 166 K C -0.813 175.725 176.600 -0.102 0.000 1.027 166 K CA -0.175 56.055 56.287 -0.095 0.000 0.969 166 K CB 0.771 33.229 32.500 -0.070 0.000 0.954 166 K HN 0.417 nan 8.250 nan 0.000 0.474 167 L N 2.137 123.279 121.223 -0.136 0.000 2.325 167 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 167 L C 0.457 177.272 176.870 -0.091 0.000 1.023 167 L CA -0.705 54.078 54.840 -0.096 0.000 0.811 167 L CB 1.497 43.513 42.059 -0.073 0.000 1.249 167 L HN 0.659 nan 8.230 nan 0.000 0.431 168 E N 1.718 121.872 120.200 -0.076 0.000 2.480 168 E HA 0.106 4.456 4.350 -0.000 0.000 0.258 168 E C 0.905 177.473 176.600 -0.053 0.000 0.984 168 E CA 0.938 57.303 56.400 -0.058 0.000 0.930 168 E CB 0.375 30.043 29.700 -0.054 0.000 0.936 168 E HN 0.818 nan 8.360 nan 0.000 0.466 169 G N 2.788 111.562 108.800 -0.044 0.000 2.143 169 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.249 169 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.249 169 G C 0.505 175.379 174.900 -0.043 0.000 0.981 169 G CA 0.035 45.112 45.100 -0.037 0.000 0.665 169 G HN 1.413 nan 8.290 nan 0.000 0.528 170 G N -1.921 106.841 108.800 -0.063 0.000 2.662 170 G HA2 0.549 4.509 3.960 -0.000 0.000 0.686 170 G HA3 0.549 4.509 3.960 -0.000 0.000 0.686 170 G C 1.063 175.903 174.900 -0.101 0.000 1.271 170 G CA 0.911 45.962 45.100 -0.081 0.000 0.816 170 G HN 2.671 nan 8.290 nan 0.000 0.608 171 G N -0.369 108.343 108.800 -0.146 0.000 2.712 171 G HA2 0.390 4.350 3.960 -0.000 0.000 0.683 171 G HA3 0.390 4.350 3.960 -0.000 0.000 0.683 171 G C -0.566 174.167 174.900 -0.277 0.000 1.320 171 G CA 0.583 45.616 45.100 -0.113 0.000 0.847 171 G HN 2.036 nan 8.290 nan 0.000 0.553 172 H N -1.564 117.548 119.070 0.069 0.000 2.747 172 H HA 0.641 5.197 4.556 -0.000 0.000 0.371 172 H C -1.013 174.424 175.328 0.181 0.000 1.161 172 H CA -0.447 55.661 56.048 0.100 0.000 1.167 172 H CB 1.949 31.758 29.762 0.078 0.000 1.732 172 H HN 0.734 nan 8.280 nan 0.000 0.544 173 Y N 2.666 123.070 120.300 0.173 0.000 2.338 173 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 173 Y C -1.587 174.450 175.900 0.229 0.000 0.965 173 Y CA -1.068 57.128 58.100 0.160 0.000 1.208 173 Y CB 0.324 38.844 38.460 0.099 0.000 1.132 173 Y HN 0.477 nan 8.280 nan 0.000 0.469 174 L N 6.130 127.346 121.223 -0.012 0.000 2.350 174 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 174 L C -0.273 176.519 176.870 -0.130 0.000 1.099 174 L CA -0.628 54.203 54.840 -0.015 0.000 0.808 174 L CB 1.103 43.190 42.059 0.048 0.000 1.149 174 L HN 0.747 nan 8.230 nan 0.000 0.442 175 C N 2.898 122.177 119.300 -0.034 0.000 2.686 175 C HA 0.335 4.795 4.460 -0.000 0.000 0.318 175 C C -0.363 174.632 174.990 0.008 0.000 1.160 175 C CA -0.566 58.346 59.018 -0.175 0.000 1.396 175 C CB 1.601 29.132 27.740 -0.349 0.000 1.924 175 C HN 0.921 nan 8.230 nan 0.000 0.471 176 E N 3.635 123.821 120.200 -0.023 0.000 2.156 176 E HA 0.513 4.863 4.350 -0.000 0.000 0.279 176 E C -1.461 175.176 176.600 0.061 0.000 0.965 176 E CA -0.371 56.033 56.400 0.006 0.000 0.789 176 E CB 0.729 30.413 29.700 -0.027 0.000 1.098 176 E HN 0.550 nan 8.360 nan 0.000 0.397 177 F N 3.413 123.187 119.950 -0.294 0.000 2.420 177 F HA 0.355 4.882 4.527 -0.000 0.000 0.342 177 F C 0.407 176.047 175.800 -0.267 0.000 1.113 177 F CA -0.727 57.102 58.000 -0.285 0.000 1.059 177 F CB 1.391 40.206 39.000 -0.310 0.000 1.128 177 F HN 0.282 nan 8.300 nan 0.000 0.475 178 K N 2.627 122.944 120.400 -0.138 0.000 2.502 178 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 178 K C -1.394 175.086 176.600 -0.200 0.000 0.947 178 K CA -0.319 55.878 56.287 -0.150 0.000 0.834 178 K CB 1.081 33.500 32.500 -0.136 0.000 1.112 178 K HN 0.681 nan 8.250 nan 0.000 0.427 179 T N 2.413 116.825 114.554 -0.236 0.000 2.812 179 T HA 0.291 4.641 4.350 -0.000 0.000 0.282 179 T C -0.742 173.648 174.700 -0.517 0.000 0.990 179 T CA -0.585 61.271 62.100 -0.407 0.000 0.960 179 T CB 1.630 70.150 68.868 -0.580 0.000 0.948 179 T HN 0.416 nan 8.240 nan 0.000 0.438 180 T N 3.530 117.821 114.554 -0.439 0.000 2.758 180 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 180 T C -0.862 173.651 174.700 -0.311 0.000 0.981 180 T CA -0.508 61.393 62.100 -0.331 0.000 0.965 180 T CB 0.138 68.904 68.868 -0.169 0.000 0.927 180 T HN 0.418 nan 8.240 nan 0.000 0.448 181 Y N 2.210 122.518 120.300 0.013 0.000 2.326 181 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 181 Y C 0.821 176.865 175.900 0.240 0.000 1.023 181 Y CA -0.926 57.296 58.100 0.202 0.000 1.143 181 Y CB 1.011 39.537 38.460 0.109 0.000 1.183 181 Y HN 0.348 nan 8.280 nan 0.000 0.485 182 K N 2.917 123.608 120.400 0.486 0.000 2.527 182 K HA 0.637 4.957 4.320 -0.000 0.000 0.240 182 K C -0.564 176.239 176.600 0.339 0.000 0.989 182 K CA -0.631 55.864 56.287 0.348 0.000 0.985 182 K CB 1.446 34.046 32.500 0.168 0.000 1.221 182 K HN 0.757 nan 8.250 nan 0.000 0.458 183 A N 2.447 125.437 122.820 0.282 0.000 2.462 183 A HA 0.066 4.386 4.320 -0.000 0.000 0.243 183 A C 0.557 178.142 177.584 0.002 0.000 1.076 183 A CA 0.017 52.042 52.037 -0.019 0.000 0.773 183 A CB 0.259 19.001 19.000 -0.431 0.000 1.010 183 A HN 0.757 nan 8.150 nan 0.000 0.493 184 K N 0.418 120.797 120.400 -0.035 0.000 2.444 184 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 184 K C 0.088 176.665 176.600 -0.038 0.000 1.024 184 K CA 0.762 57.033 56.287 -0.027 0.000 1.077 184 K CB -0.112 32.370 32.500 -0.031 0.000 0.833 184 K HN 0.766 nan 8.250 nan 0.000 0.517 185 K N 0.304 120.665 120.400 -0.065 0.000 2.532 185 K HA 0.373 4.693 4.320 -0.000 0.000 0.265 185 K C -3.111 173.446 176.600 -0.072 0.000 0.948 185 K CA -2.044 54.209 56.287 -0.056 0.000 0.842 185 K CB 1.428 33.894 32.500 -0.056 0.000 1.392 185 K HN -0.317 nan 8.250 nan 0.000 0.436 186 P HA -0.005 nan 4.420 nan 0.000 0.265 186 P C -0.333 176.927 177.300 -0.066 0.000 1.193 186 P CA -0.339 62.741 63.100 -0.034 0.000 0.765 186 P CB 0.831 32.524 31.700 -0.010 0.000 0.823 187 V N -0.245 119.621 119.914 -0.080 0.000 3.141 187 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 187 V C -0.079 175.994 176.094 -0.034 0.000 1.157 187 V CA -1.512 60.724 62.300 -0.107 0.000 1.041 187 V CB 1.849 33.515 31.823 -0.261 0.000 1.071 187 V HN 0.391 nan 8.190 nan 0.000 0.441 188 K N 2.129 122.509 120.400 -0.034 0.000 2.379 188 K HA 0.306 4.626 4.320 -0.000 0.000 0.284 188 K C -0.380 176.244 176.600 0.040 0.000 1.044 188 K CA -0.426 55.862 56.287 0.001 0.000 0.974 188 K CB 0.462 32.955 32.500 -0.012 0.000 0.962 188 K HN 0.669 nan 8.250 nan 0.000 0.474 189 M N 6.352 125.992 119.600 0.067 0.000 2.180 189 M HA 0.254 4.734 4.480 -0.000 0.000 0.358 189 M C -1.932 174.404 176.300 0.061 0.000 1.233 189 M CA -2.656 52.702 55.300 0.096 0.000 1.114 189 M CB 0.334 32.983 32.600 0.081 0.000 1.594 189 M HN 0.519 nan 8.290 nan 0.000 0.467 190 P HA 0.349 nan 4.420 nan 0.000 0.276 190 P C 0.073 177.438 177.300 0.108 0.000 1.252 190 P CA -0.304 62.818 63.100 0.036 0.000 0.802 190 P CB 0.677 32.355 31.700 -0.036 0.000 1.035 191 G N -0.381 108.493 108.800 0.124 0.000 2.588 191 G HA2 0.163 4.123 3.960 -0.000 0.000 0.281 191 G HA3 0.163 4.123 3.960 -0.000 0.000 0.281 191 G C -1.026 174.062 174.900 0.313 0.000 1.236 191 G CA -0.606 44.609 45.100 0.192 0.000 0.969 191 G HN 0.459 nan 8.290 nan 0.000 0.504 192 Y N 2.463 122.848 120.300 0.143 0.000 2.745 192 Y HA 0.164 4.714 4.550 -0.000 0.000 0.335 192 Y C 1.091 177.045 175.900 0.090 0.000 1.212 192 Y CA 0.791 58.936 58.100 0.075 0.000 1.535 192 Y CB -0.284 38.186 38.460 0.016 0.000 1.220 192 Y HN 0.658 nan 8.280 nan 0.000 0.531 193 H N 3.351 122.247 119.070 -0.290 0.000 2.942 193 H HA 0.433 4.989 4.556 -0.000 0.000 0.316 193 H C -2.020 172.995 175.328 -0.522 0.000 1.323 193 H CA -1.157 54.768 56.048 -0.204 0.000 1.144 193 H CB 0.936 30.678 29.762 -0.034 0.000 1.866 193 H HN 0.492 nan 8.280 nan 0.000 0.545 194 Y N -0.610 119.635 120.300 -0.092 0.000 2.512 194 Y HA 0.499 5.049 4.550 -0.000 0.000 0.348 194 Y C -0.416 175.412 175.900 -0.121 0.000 0.990 194 Y CA -0.991 57.009 58.100 -0.165 0.000 1.033 194 Y CB 2.698 41.105 38.460 -0.088 0.000 1.259 194 Y HN 0.390 nan 8.280 nan 0.000 0.461 195 V N 3.268 123.175 119.914 -0.011 0.000 2.378 195 V HA 0.293 4.413 4.120 -0.000 0.000 0.288 195 V C -0.909 175.162 176.094 -0.039 0.000 1.016 195 V CA -0.942 61.321 62.300 -0.062 0.000 0.840 195 V CB 1.328 33.085 31.823 -0.110 0.000 0.994 195 V HN 0.682 nan 8.190 nan 0.000 0.431 196 D N 4.923 125.300 120.400 -0.039 0.000 2.225 196 D HA 0.528 5.168 4.640 -0.000 0.000 0.248 196 D C -0.032 176.241 176.300 -0.044 0.000 1.096 196 D CA -0.195 53.782 54.000 -0.038 0.000 0.863 196 D CB 1.715 42.495 40.800 -0.032 0.000 1.156 196 D HN 0.394 nan 8.370 nan 0.000 0.450 197 R N 1.230 121.701 120.500 -0.049 0.000 2.744 197 R HA 0.417 4.757 4.340 -0.000 0.000 0.279 197 R C -0.308 175.979 176.300 -0.022 0.000 0.977 197 R CA -0.888 55.185 56.100 -0.045 0.000 0.906 197 R CB 2.752 33.002 30.300 -0.082 0.000 1.197 197 R HN 0.216 nan 8.270 nan 0.000 0.463 198 K N 3.979 124.381 120.400 0.004 0.000 2.502 198 K HA 0.355 4.675 4.320 -0.000 0.000 0.254 198 K C -1.521 175.110 176.600 0.051 0.000 0.947 198 K CA -0.456 55.851 56.287 0.033 0.000 0.834 198 K CB 1.213 33.737 32.500 0.040 0.000 1.112 198 K HN 0.504 nan 8.250 nan 0.000 0.427 199 L N 4.495 125.764 121.223 0.077 0.000 2.319 199 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 199 L C -1.450 175.524 176.870 0.173 0.000 1.005 199 L CA -0.527 54.380 54.840 0.112 0.000 0.828 199 L CB 1.406 43.518 42.059 0.087 0.000 1.227 199 L HN 0.747 nan 8.230 nan 0.000 0.415 200 D N 3.594 124.092 120.400 0.163 0.000 2.646 200 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 200 D C -0.605 175.811 176.300 0.193 0.000 1.099 200 D CA -0.219 53.884 54.000 0.173 0.000 0.849 200 D CB 3.182 44.059 40.800 0.129 0.000 1.448 200 D HN 0.097 nan 8.370 nan 0.000 0.489 201 V N 2.309 122.357 119.914 0.224 0.000 2.439 201 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 201 V C 1.622 177.824 176.094 0.179 0.000 1.040 201 V CA 0.339 62.777 62.300 0.230 0.000 1.002 201 V CB 0.714 32.706 31.823 0.282 0.000 1.000 201 V HN 0.736 nan 8.190 nan 0.000 0.477 202 T N 0.752 115.385 114.554 0.132 0.000 3.014 202 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 202 T C 0.638 175.364 174.700 0.044 0.000 1.060 202 T CA -0.033 62.118 62.100 0.084 0.000 1.040 202 T CB 0.167 69.071 68.868 0.060 0.000 0.971 202 T HN 0.491 nan 8.240 nan 0.000 0.497 203 N N 0.890 119.615 118.700 0.043 0.000 2.598 203 N HA 0.414 5.154 4.740 -0.000 0.000 0.263 203 N C -1.865 173.623 175.510 -0.037 0.000 1.254 203 N CA -0.559 52.456 53.050 -0.058 0.000 0.863 203 N CB 2.216 40.654 38.487 -0.083 0.000 1.586 203 N HN 0.713 nan 8.380 nan 0.000 0.491 204 H N -1.703 117.243 119.070 -0.206 0.000 2.987 204 H HA 0.478 5.034 4.556 -0.000 0.000 0.316 204 H C -0.909 174.202 175.328 -0.362 0.000 1.380 204 H CA -1.011 54.832 56.048 -0.342 0.000 1.160 204 H CB 0.307 29.748 29.762 -0.535 0.000 1.865 204 H HN 0.511 nan 8.280 nan 0.000 0.521 205 N N 0.117 118.656 118.700 -0.269 0.000 2.448 205 N HA 0.194 4.934 4.740 -0.000 0.000 0.274 205 N C 0.307 175.678 175.510 -0.232 0.000 1.239 205 N CA -0.792 52.110 53.050 -0.247 0.000 0.982 205 N CB 0.873 39.257 38.487 -0.171 0.000 1.199 205 N HN 0.786 nan 8.380 nan 0.000 0.576 206 K N -1.238 119.064 120.400 -0.163 0.000 2.147 206 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 206 K C 0.066 176.630 176.600 -0.060 0.000 1.049 206 K CA 1.829 58.053 56.287 -0.105 0.000 0.936 206 K CB -0.219 32.242 32.500 -0.066 0.000 0.722 206 K HN 0.734 nan 8.250 nan 0.000 0.446 207 D N -1.642 118.728 120.400 -0.049 0.000 2.402 207 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 207 D C -0.466 175.905 176.300 0.117 0.000 1.128 207 D CA -0.497 53.529 54.000 0.044 0.000 0.833 207 D CB -0.259 40.541 40.800 -0.001 0.000 0.971 207 D HN 0.187 nan 8.370 nan 0.000 0.503 208 Y N 0.149 120.379 120.300 -0.117 0.000 4.177 208 Y HA -0.308 4.242 4.550 -0.000 0.000 0.227 208 Y C 1.706 177.433 175.900 -0.289 0.000 1.154 208 Y CA 0.941 58.901 58.100 -0.232 0.000 1.887 208 Y CB -2.728 35.571 38.460 -0.268 0.000 1.594 208 Y HN 0.284 nan 8.280 nan 0.000 0.668 209 T N -5.372 109.121 114.554 -0.102 0.000 3.055 209 T HA 0.186 4.536 4.350 -0.000 0.000 0.265 209 T C 0.658 175.265 174.700 -0.154 0.000 1.111 209 T CA 0.895 62.932 62.100 -0.106 0.000 1.118 209 T CB 0.250 69.084 68.868 -0.056 0.000 0.909 209 T HN 0.226 nan 8.240 nan 0.000 0.501 210 S N 0.642 116.226 115.700 -0.194 0.000 2.561 210 S HA 0.685 5.155 4.470 -0.000 0.000 0.303 210 S C -0.908 173.526 174.600 -0.278 0.000 1.110 210 S CA -0.745 57.331 58.200 -0.207 0.000 1.034 210 S CB 2.141 65.255 63.200 -0.143 0.000 1.010 210 S HN 0.238 nan 8.310 nan 0.000 0.482 211 V N 2.565 122.277 119.914 -0.336 0.000 2.841 211 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 211 V C -0.444 175.557 176.094 -0.154 0.000 1.090 211 V CA -0.761 61.333 62.300 -0.343 0.000 0.930 211 V CB 2.075 33.394 31.823 -0.841 0.000 1.014 211 V HN 0.859 nan 8.190 nan 0.000 0.425 212 E N 2.670 122.836 120.200 -0.056 0.000 2.176 212 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 212 E C -1.263 175.385 176.600 0.080 0.000 0.893 212 E CA -0.533 55.871 56.400 0.006 0.000 0.761 212 E CB 1.854 31.546 29.700 -0.013 0.000 1.133 212 E HN 0.732 nan 8.360 nan 0.000 0.409 213 Q N 2.008 121.878 119.800 0.116 0.000 2.377 213 Q HA 0.473 4.813 4.340 -0.000 0.000 0.271 213 Q C -1.381 174.693 176.000 0.123 0.000 1.077 213 Q CA -0.807 55.095 55.803 0.166 0.000 0.820 213 Q CB 2.616 31.505 28.738 0.251 0.000 1.347 213 Q HN 0.564 nan 8.270 nan 0.000 0.444 214 C N 1.717 121.090 119.300 0.121 0.000 2.455 214 C HA 0.648 5.108 4.460 -0.000 0.000 0.320 214 C C -0.990 174.059 174.990 0.097 0.000 1.226 214 C CA -0.082 58.992 59.018 0.094 0.000 1.569 214 C CB 1.117 28.903 27.740 0.077 0.000 2.200 214 C HN 0.995 nan 8.230 nan 0.000 0.491 215 E N 4.817 125.066 120.200 0.081 0.000 2.275 215 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 215 E C -1.378 175.259 176.600 0.061 0.000 0.882 215 E CA -0.559 55.882 56.400 0.068 0.000 0.758 215 E CB 1.363 31.100 29.700 0.062 0.000 1.195 215 E HN 0.687 nan 8.360 nan 0.000 0.419 216 I N 2.649 123.250 120.570 0.050 0.000 2.378 216 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 216 I C -0.531 175.602 176.117 0.027 0.000 0.992 216 I CA -0.718 60.611 61.300 0.047 0.000 1.154 216 I CB 1.330 39.356 38.000 0.043 0.000 1.315 216 I HN 0.358 nan 8.210 nan 0.000 0.448 217 S N 7.282 123.001 115.700 0.031 0.000 2.672 217 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 217 S C -0.435 174.155 174.600 -0.016 0.000 1.145 217 S CA -0.466 57.735 58.200 0.000 0.000 1.013 217 S CB 1.795 65.000 63.200 0.007 0.000 1.017 217 S HN 0.396 nan 8.310 nan 0.000 0.487 218 I N 2.357 122.896 120.570 -0.053 0.000 2.478 218 I HA 0.562 4.732 4.170 -0.000 0.000 0.287 218 I C 0.092 176.115 176.117 -0.157 0.000 1.042 218 I CA -0.810 60.439 61.300 -0.085 0.000 1.067 218 I CB 1.771 39.746 38.000 -0.041 0.000 1.233 218 I HN 0.678 nan 8.210 nan 0.000 0.431 219 A N 6.684 129.310 122.820 -0.322 0.000 2.340 219 A HA 0.889 5.209 4.320 -0.000 0.000 0.268 219 A C -0.110 177.349 177.584 -0.208 0.000 1.100 219 A CA -0.247 51.534 52.037 -0.428 0.000 0.803 219 A CB 0.563 18.802 19.000 -1.268 0.000 1.043 219 A HN 0.895 nan 8.150 nan 0.000 0.488 220 R N 0.799 121.266 120.500 -0.056 0.000 2.710 220 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 220 R C -1.200 175.184 176.300 0.140 0.000 1.021 220 R CA -0.981 55.134 56.100 0.025 0.000 0.889 220 R CB 1.148 31.462 30.300 0.024 0.000 1.243 220 R HN 0.518 nan 8.270 nan 0.000 0.464 221 K N 1.153 121.628 120.400 0.126 0.000 2.138 221 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 221 K C -2.209 174.518 176.600 0.211 0.000 1.015 221 K CA -1.699 54.701 56.287 0.188 0.000 0.917 221 K CB 0.403 32.978 32.500 0.125 0.000 1.021 221 K HN 0.412 nan 8.250 nan 0.000 0.485 222 P HA -0.124 nan 4.420 nan 0.000 0.263 222 P C 0.600 177.934 177.300 0.056 0.000 1.175 222 P CA 0.111 63.329 63.100 0.196 0.000 0.761 222 P CB 0.462 32.314 31.700 0.254 0.000 0.794 223 V N 3.476 123.368 119.914 -0.036 0.000 2.261 223 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 223 V C 1.118 177.203 176.094 -0.015 0.000 1.047 223 V CA 1.621 63.899 62.300 -0.037 0.000 1.015 223 V CB -0.303 31.474 31.823 -0.077 0.000 0.642 223 V HN 0.312 nan 8.190 nan 0.000 0.446 224 V N 1.019 120.922 119.914 -0.018 0.000 2.304 224 V HA 0.750 4.870 4.120 -0.000 0.000 0.269 224 V C 0.128 176.230 176.094 0.013 0.000 1.036 224 V CA 0.203 62.501 62.300 -0.005 0.000 0.840 224 V CB 0.211 32.026 31.823 -0.013 0.000 1.036 224 V HN 0.422 nan 8.190 nan 0.000 0.466 225 A N 0.000 122.832 122.820 0.020 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 225 A CA 0.000 52.054 52.037 0.029 0.000 0.836 225 A CB 0.000 19.030 19.000 0.050 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486