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 2gnh_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTIG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYMPGGDMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI KVADFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.591 176.600 -0.014 0.000 1.382 11 E CA 0.000 56.400 56.400 0.000 0.000 0.976 11 E CB 0.000 29.703 29.700 0.006 0.000 0.812 12 Q N 1.193 120.981 119.800 -0.020 0.000 2.170 12 Q HA -0.109 4.547 4.340 0.526 0.000 0.203 12 Q C 1.395 177.388 176.000 -0.011 0.000 0.976 12 Q CA 1.734 57.520 55.803 -0.028 0.000 0.858 12 Q CB 0.050 28.768 28.738 -0.034 0.000 0.907 12 Q HN 0.203 nan 8.270 nan 0.000 0.433 13 E N -0.739 119.460 120.200 -0.002 0.000 2.107 13 E HA -0.093 4.573 4.350 0.526 0.000 0.191 13 E C 1.905 178.518 176.600 0.022 0.000 0.982 13 E CA 1.052 57.458 56.400 0.009 0.000 0.809 13 E CB -0.188 29.518 29.700 0.009 0.000 0.756 13 E HN 0.221 nan 8.360 nan 0.000 0.459 14 S N -0.384 115.328 115.700 0.020 0.000 2.383 14 S HA -0.121 4.664 4.470 0.526 0.000 0.227 14 S C 1.999 176.629 174.600 0.050 0.000 1.026 14 S CA 1.056 59.276 58.200 0.033 0.000 0.981 14 S CB -0.179 63.030 63.200 0.015 0.000 0.818 14 S HN 0.099 nan 8.310 nan 0.000 0.472 15 V N 2.049 121.972 119.914 0.016 0.000 2.358 15 V HA -0.116 4.319 4.120 0.526 0.000 0.246 15 V C 2.669 178.823 176.094 0.101 0.000 1.047 15 V CA 1.766 64.079 62.300 0.022 0.000 1.035 15 V CB -0.577 31.223 31.823 -0.039 0.000 0.658 15 V HN 0.454 nan 8.190 nan 0.000 0.452 16 K N -0.270 120.165 120.400 0.059 0.000 2.032 16 K HA -0.239 4.396 4.320 0.526 0.000 0.209 16 K C 2.221 178.864 176.600 0.072 0.000 1.048 16 K CA 1.817 58.137 56.287 0.054 0.000 0.927 16 K CB -0.138 32.377 32.500 0.025 0.000 0.712 16 K HN 0.370 nan 8.250 nan 0.000 0.441 17 E N 0.044 120.291 120.200 0.079 0.000 2.158 17 E HA -0.097 4.569 4.350 0.526 0.000 0.191 17 E C 1.530 178.188 176.600 0.097 0.000 0.982 17 E CA 0.508 56.950 56.400 0.070 0.000 0.823 17 E CB -0.211 29.522 29.700 0.056 0.000 0.766 17 E HN 0.234 nan 8.360 nan 0.000 0.468 18 F N 0.615 120.567 119.950 0.004 0.000 2.126 18 F HA -0.197 4.640 4.527 0.517 0.000 0.299 18 F C 1.626 177.454 175.800 0.047 0.000 1.096 18 F CA 1.395 59.405 58.000 0.016 0.000 1.255 18 F CB -0.057 38.929 39.000 -0.023 0.000 0.997 18 F HN -0.010 nan 8.300 nan 0.000 0.479 19 L N -0.281 121.064 121.223 0.204 0.000 2.217 19 L HA -0.112 4.543 4.340 0.526 0.000 0.211 19 L C 2.740 179.587 176.870 -0.039 0.000 1.107 19 L CA 0.857 55.748 54.840 0.084 0.000 0.783 19 L CB -1.020 41.111 42.059 0.120 0.000 0.919 19 L HN 0.287 nan 8.230 nan 0.000 0.442 20 A N 0.300 123.108 122.820 -0.020 0.000 1.897 20 A HA -0.213 4.423 4.320 0.526 0.000 0.215 20 A C 2.294 179.849 177.584 -0.047 0.000 1.181 20 A CA 1.704 53.725 52.037 -0.028 0.000 0.620 20 A CB -0.314 18.682 19.000 -0.007 0.000 0.821 20 A HN 0.205 nan 8.150 nan 0.000 0.443 21 K N 0.669 121.025 120.400 -0.073 0.000 2.057 21 K HA 0.025 4.660 4.320 0.526 0.000 0.207 21 K C 1.893 178.427 176.600 -0.110 0.000 1.049 21 K CA 1.819 58.054 56.287 -0.088 0.000 0.931 21 K CB -0.721 31.715 32.500 -0.107 0.000 0.714 21 K HN 0.296 nan 8.250 nan 0.000 0.440 22 A N 0.603 123.303 122.820 -0.199 0.000 1.972 22 A HA -0.141 4.495 4.320 0.526 0.000 0.219 22 A C 2.150 179.728 177.584 -0.011 0.000 1.169 22 A CA 1.840 53.810 52.037 -0.111 0.000 0.635 22 A CB -0.494 18.427 19.000 -0.130 0.000 0.810 22 A HN 0.417 nan 8.150 nan 0.000 0.446 23 K N -0.106 120.264 120.400 -0.049 0.000 2.057 23 K HA -0.146 4.489 4.320 0.526 0.000 0.206 23 K C 1.886 178.533 176.600 0.078 0.000 1.050 23 K CA 1.535 57.819 56.287 -0.004 0.000 0.935 23 K CB -0.134 32.338 32.500 -0.047 0.000 0.715 23 K HN 0.646 nan 8.250 nan 0.000 0.439 24 E N 0.483 120.706 120.200 0.038 0.000 2.077 24 E HA -0.196 4.469 4.350 0.526 0.000 0.193 24 E C 1.595 178.235 176.600 0.067 0.000 0.989 24 E CA 1.324 57.752 56.400 0.046 0.000 0.800 24 E CB -0.062 29.651 29.700 0.021 0.000 0.746 24 E HN 0.329 nan 8.360 nan 0.000 0.452 25 D N 0.407 120.851 120.400 0.072 0.000 2.097 25 D HA -0.153 4.802 4.640 0.526 0.000 0.195 25 D C 1.646 178.032 176.300 0.142 0.000 0.989 25 D CA 0.785 54.839 54.000 0.089 0.000 0.827 25 D CB -0.348 40.506 40.800 0.090 0.000 0.966 25 D HN 0.113 nan 8.370 nan 0.000 0.456 26 F N 1.149 121.122 119.950 0.039 0.000 2.113 26 F HA -0.083 4.758 4.527 0.524 0.000 0.297 26 F C 2.096 177.958 175.800 0.103 0.000 1.103 26 F CA 1.069 59.109 58.000 0.065 0.000 1.248 26 F CB -0.276 38.726 39.000 0.003 0.000 0.999 26 F HN -0.125 nan 8.300 nan 0.000 0.475 27 L N 0.549 121.839 121.223 0.111 0.000 2.131 27 L HA -0.233 4.423 4.340 0.526 0.000 0.210 27 L C 2.450 179.328 176.870 0.014 0.000 1.092 27 L CA 1.424 56.289 54.840 0.042 0.000 0.759 27 L CB -0.662 41.465 42.059 0.114 0.000 0.903 27 L HN 0.159 nan 8.230 nan 0.000 0.435 28 K N 0.359 120.765 120.400 0.010 0.000 2.032 28 K HA -0.211 4.425 4.320 0.526 0.000 0.209 28 K C 2.049 178.625 176.600 -0.040 0.000 1.048 28 K CA 1.420 57.706 56.287 -0.002 0.000 0.927 28 K CB -0.214 32.289 32.500 0.006 0.000 0.712 28 K HN 0.336 nan 8.250 nan 0.000 0.441 29 K N 0.185 120.542 120.400 -0.072 0.000 2.155 29 K HA -0.115 4.520 4.320 0.526 0.000 0.203 29 K C 1.935 178.438 176.600 -0.160 0.000 1.052 29 K CA 0.902 57.127 56.287 -0.103 0.000 0.948 29 K CB -0.131 32.322 32.500 -0.079 0.000 0.728 29 K HN 0.363 nan 8.250 nan 0.000 0.448 30 W N 2.567 123.575 121.300 -0.486 0.000 2.358 30 W HA -0.200 4.774 4.660 0.523 0.000 0.303 30 W C 1.138 177.516 176.519 -0.234 0.000 1.208 30 W CA 1.423 58.472 57.345 -0.492 0.000 1.274 30 W CB 0.166 29.187 29.460 -0.731 0.000 1.138 30 W HN 0.049 nan 8.180 nan 0.000 0.515 31 E N 0.005 120.144 120.200 -0.101 0.000 2.216 31 E HA -0.145 4.521 4.350 0.526 0.000 0.192 31 E C 0.266 176.773 176.600 -0.155 0.000 0.988 31 E CA 0.891 57.213 56.400 -0.130 0.000 0.834 31 E CB -0.510 29.191 29.700 0.002 0.000 0.772 31 E HN 0.142 nan 8.360 nan 0.000 0.479 32 N N 0.826 119.445 118.700 -0.134 0.000 2.791 32 N HA 0.178 5.234 4.740 0.526 0.000 0.265 32 N C -2.888 172.549 175.510 -0.122 0.000 1.580 32 N CA -1.960 51.024 53.050 -0.110 0.000 0.809 32 N CB 0.835 39.283 38.487 -0.064 0.000 1.178 32 N HN -0.234 nan 8.380 nan 0.000 0.499 33 P HA 0.208 nan 4.420 nan 0.000 0.271 33 P C -0.610 176.623 177.300 -0.113 0.000 1.216 33 P CA -0.357 62.647 63.100 -0.161 0.000 0.776 33 P CB 0.756 32.326 31.700 -0.217 0.000 0.881 34 A N 3.181 125.942 122.820 -0.097 0.000 2.498 34 A HA 0.240 4.875 4.320 0.526 0.000 0.239 34 A C 0.049 177.583 177.584 -0.083 0.000 1.068 34 A CA 0.451 52.447 52.037 -0.068 0.000 0.766 34 A CB -0.280 18.687 19.000 -0.055 0.000 1.003 34 A HN 0.604 nan 8.150 nan 0.000 0.497 35 Q N 0.998 120.777 119.800 -0.035 0.000 2.320 35 Q HA 0.334 4.989 4.340 0.526 0.000 0.272 35 Q C -0.674 175.362 176.000 0.060 0.000 1.023 35 Q CA -0.648 55.144 55.803 -0.018 0.000 0.855 35 Q CB 1.386 30.113 28.738 -0.019 0.000 1.367 35 Q HN 0.962 nan 8.270 nan 0.000 0.406 36 N N 1.045 119.819 118.700 0.123 0.000 2.696 36 N HA -0.176 4.879 4.740 0.526 0.000 0.256 36 N C -0.104 175.511 175.510 0.174 0.000 1.031 36 N CA 1.417 54.579 53.050 0.187 0.000 0.730 36 N CB -0.736 37.835 38.487 0.140 0.000 0.894 36 N HN 0.717 nan 8.380 nan 0.000 0.544 37 T N -2.980 111.717 114.554 0.238 0.000 3.086 37 T HA 0.665 5.331 4.350 0.526 0.000 0.250 37 T C 0.688 175.546 174.700 0.264 0.000 1.074 37 T CA 0.446 62.698 62.100 0.252 0.000 0.988 37 T CB 0.467 69.507 68.868 0.286 0.000 0.988 37 T HN 0.637 nan 8.240 nan 0.000 0.530 38 A N 0.182 123.077 122.820 0.125 0.000 2.524 38 A HA 0.711 5.347 4.320 0.526 0.000 0.303 38 A C -1.668 175.521 177.584 -0.658 0.000 1.195 38 A CA -0.877 51.005 52.037 -0.259 0.000 0.651 38 A CB 0.973 19.736 19.000 -0.396 0.000 1.323 38 A HN 0.401 nan 8.150 nan 0.000 0.479 39 H N -0.322 118.131 119.070 -1.029 0.000 3.012 39 H HA 0.400 5.272 4.556 0.526 0.000 0.367 39 H C 0.236 175.038 175.328 -0.878 0.000 1.211 39 H CA -0.350 55.089 56.048 -1.015 0.000 1.139 39 H CB 1.940 31.427 29.762 -0.459 0.000 1.838 39 H HN 0.574 nan 8.280 nan 0.000 0.550 40 L N 1.595 122.447 121.223 -0.618 0.000 2.043 40 L HA -0.199 4.456 4.340 0.526 0.000 0.212 40 L C 0.949 177.853 176.870 0.057 0.000 1.075 40 L CA 1.881 56.621 54.840 -0.166 0.000 0.752 40 L CB -0.108 41.819 42.059 -0.221 0.000 0.891 40 L HN 0.618 nan 8.230 nan 0.000 0.432 41 D N -0.554 119.938 120.400 0.153 0.000 2.350 41 D HA -0.170 4.786 4.640 0.526 0.000 0.216 41 D C 1.997 178.221 176.300 -0.127 0.000 0.968 41 D CA 0.730 54.736 54.000 0.010 0.000 0.894 41 D CB -0.001 40.767 40.800 -0.054 0.000 0.909 41 D HN 0.525 nan 8.370 nan 0.000 0.520 42 Q N -0.905 118.735 119.800 -0.267 0.000 2.451 42 Q HA 0.071 4.726 4.340 0.526 0.000 0.206 42 Q C -0.287 175.279 176.000 -0.724 0.000 0.947 42 Q CA 0.335 55.807 55.803 -0.553 0.000 0.937 42 Q CB 0.322 28.549 28.738 -0.852 0.000 1.025 42 Q HN 0.215 nan 8.270 nan 0.000 0.511 43 F N 0.423 120.265 119.950 -0.180 0.000 2.507 43 F HA 0.270 5.113 4.527 0.526 0.000 0.325 43 F C 0.094 175.861 175.800 -0.056 0.000 1.116 43 F CA -1.200 56.730 58.000 -0.117 0.000 0.930 43 F CB 1.462 40.385 39.000 -0.128 0.000 1.146 43 F HN -0.180 nan 8.300 nan 0.000 0.447 44 E N 3.894 124.168 120.200 0.124 0.000 2.194 44 E HA 0.269 4.935 4.350 0.526 0.000 0.284 44 E C -0.586 176.071 176.600 0.096 0.000 1.035 44 E CA -0.618 55.830 56.400 0.079 0.000 0.836 44 E CB 0.677 30.400 29.700 0.039 0.000 1.070 44 E HN 0.587 nan 8.360 nan 0.000 0.401 45 R N 4.572 125.117 120.500 0.075 0.000 2.265 45 R HA 0.266 4.922 4.340 0.526 0.000 0.314 45 R C 0.662 176.991 176.300 0.048 0.000 1.053 45 R CA -0.014 56.121 56.100 0.058 0.000 0.931 45 R CB 0.848 31.178 30.300 0.050 0.000 1.024 45 R HN 0.631 nan 8.270 nan 0.000 0.457 46 I N 1.085 121.680 120.570 0.042 0.000 3.136 46 I HA 0.133 4.618 4.170 0.526 0.000 0.262 46 I C 0.424 176.565 176.117 0.039 0.000 1.132 46 I CA 0.296 61.624 61.300 0.045 0.000 1.450 46 I CB 0.368 38.405 38.000 0.061 0.000 1.315 46 I HN 0.396 nan 8.210 nan 0.000 0.460 47 K N 0.054 120.469 120.400 0.025 0.000 2.578 47 K HA 0.296 4.931 4.320 0.526 0.000 0.269 47 K C -1.232 175.379 176.600 0.018 0.000 0.941 47 K CA -0.447 55.863 56.287 0.039 0.000 0.847 47 K CB 2.038 34.576 32.500 0.062 0.000 1.397 47 K HN -0.200 nan 8.250 nan 0.000 0.422 48 T N 3.872 118.451 114.554 0.042 0.000 2.794 48 T HA 0.264 4.929 4.350 0.526 0.000 0.296 48 T C 1.005 175.709 174.700 0.008 0.000 0.949 48 T CA -0.332 61.760 62.100 -0.012 0.000 1.101 48 T CB 0.035 68.903 68.868 -0.001 0.000 0.905 48 T HN 0.543 nan 8.240 nan 0.000 0.516 49 I N 0.251 120.737 120.570 -0.140 0.000 4.154 49 I HA 0.621 5.106 4.170 0.526 0.000 0.334 49 I C 0.721 176.639 176.117 -0.332 0.000 1.371 49 I CA -0.583 60.620 61.300 -0.161 0.000 1.110 49 I CB 0.427 38.213 38.000 -0.357 0.000 1.085 49 I HN 0.645 nan 8.210 nan 0.000 0.398 50 G N 1.111 109.543 108.800 -0.612 0.000 2.411 50 G HA2 0.488 4.764 3.960 0.526 0.000 0.295 50 G HA3 0.488 4.764 3.960 0.526 0.000 0.295 50 G C -1.078 173.461 174.900 -0.602 0.000 1.542 50 G CA 0.005 44.694 45.100 -0.684 0.000 0.814 50 G HN 0.218 nan 8.290 nan 0.000 0.557 51 T N -1.641 112.639 114.554 -0.456 0.000 2.923 51 T HA 0.863 5.529 4.350 0.526 0.000 0.311 51 T C 0.321 174.970 174.700 -0.085 0.000 1.183 51 T CA 0.163 62.126 62.100 -0.229 0.000 1.020 51 T CB 1.931 70.692 68.868 -0.179 0.000 1.165 51 T HN 1.764 nan 8.240 nan 0.000 0.482 52 G N 0.148 108.922 108.800 -0.043 0.000 3.107 52 G HA2 0.542 4.818 3.960 0.526 0.000 0.232 52 G HA3 0.542 4.818 3.960 0.526 0.000 0.232 52 G C 0.461 175.293 174.900 -0.114 0.000 1.339 52 G CA -0.407 44.675 45.100 -0.031 0.000 1.033 52 G HN 1.144 nan 8.290 nan 0.000 0.567 53 S N -0.604 114.930 115.700 -0.276 0.000 2.763 53 S HA 0.273 5.059 4.470 0.526 0.000 0.237 53 S C 0.321 174.494 174.600 -0.711 0.000 0.966 53 S CA -0.037 57.889 58.200 -0.457 0.000 1.017 53 S CB -0.369 62.543 63.200 -0.479 0.000 0.780 53 S HN 0.336 nan 8.310 nan 0.000 0.476 54 F N 0.546 120.494 119.950 -0.004 0.000 2.496 54 F HA 0.550 5.392 4.527 0.524 0.000 0.274 54 F C 1.503 177.264 175.800 -0.064 0.000 0.924 54 F CA 0.040 58.024 58.000 -0.026 0.000 1.147 54 F CB -0.125 38.855 39.000 -0.033 0.000 0.969 54 F HN 0.430 nan 8.300 nan 0.000 0.749 55 G N -0.261 108.596 108.800 0.094 0.000 2.894 55 G HA2 0.511 4.787 3.960 0.526 0.000 0.164 55 G HA3 0.511 4.787 3.960 0.526 0.000 0.164 55 G C -1.468 173.405 174.900 -0.046 0.000 1.180 55 G CA -0.704 44.389 45.100 -0.012 0.000 0.997 55 G HN 0.088 nan 8.290 nan 0.000 0.572 56 R N -0.828 119.627 120.500 -0.076 0.000 2.725 56 R HA 0.678 5.333 4.340 0.526 0.000 0.277 56 R C -2.075 174.159 176.300 -0.111 0.000 0.987 56 R CA -0.485 55.548 56.100 -0.111 0.000 0.901 56 R CB 2.332 32.575 30.300 -0.095 0.000 1.207 56 R HN 0.401 nan 8.270 nan 0.000 0.463 57 V N 5.006 124.829 119.914 -0.152 0.000 2.448 57 V HA 0.468 4.903 4.120 0.526 0.000 0.295 57 V C -0.135 175.881 176.094 -0.131 0.000 1.025 57 V CA -0.630 61.597 62.300 -0.122 0.000 0.859 57 V CB 1.731 33.485 31.823 -0.116 0.000 0.988 57 V HN 0.760 nan 8.190 nan 0.000 0.431 58 M N 4.716 124.267 119.600 -0.083 0.000 2.364 58 M HA 0.484 5.280 4.480 0.526 0.000 0.334 58 M C -0.563 175.688 176.300 -0.081 0.000 1.107 58 M CA -0.673 54.585 55.300 -0.071 0.000 0.988 58 M CB 2.167 34.749 32.600 -0.031 0.000 1.673 58 M HN 0.438 nan 8.290 nan 0.000 0.441 59 L N 4.924 126.073 121.223 -0.123 0.000 2.534 59 L HA 0.253 4.909 4.340 0.526 0.000 0.271 59 L C -0.584 176.255 176.870 -0.051 0.000 1.178 59 L CA -0.058 54.666 54.840 -0.194 0.000 0.907 59 L CB 0.294 42.197 42.059 -0.261 0.000 1.164 59 L HN 0.624 nan 8.230 nan 0.000 0.482 60 V N 2.500 122.420 119.914 0.011 0.000 3.074 60 V HA 0.614 5.049 4.120 0.526 0.000 0.314 60 V C -0.744 175.429 176.094 0.130 0.000 1.117 60 V CA -1.164 61.195 62.300 0.098 0.000 1.014 60 V CB 2.054 33.944 31.823 0.111 0.000 1.057 60 V HN 0.773 nan 8.190 nan 0.000 0.438 61 K N 1.319 121.782 120.400 0.105 0.000 2.358 61 K HA 0.403 5.039 4.320 0.526 0.000 0.260 61 K C -0.740 175.980 176.600 0.199 0.000 0.956 61 K CA -0.662 55.608 56.287 -0.028 0.000 0.834 61 K CB 0.773 33.124 32.500 -0.249 0.000 1.102 61 K HN 1.015 nan 8.250 nan 0.000 0.431 62 H N 5.475 124.667 119.070 0.205 0.000 3.082 62 H HA 0.046 4.916 4.556 0.524 0.000 0.275 62 H C 0.701 175.955 175.328 -0.123 0.000 1.032 62 H CA 0.573 56.595 56.048 -0.044 0.000 1.477 62 H CB 0.582 30.442 29.762 0.164 0.000 1.520 62 H HN 0.754 nan 8.280 nan 0.000 0.521 63 M N 3.085 122.722 119.600 0.061 0.000 2.229 63 M HA -0.113 4.682 4.480 0.526 0.000 0.264 63 M C 1.863 178.111 176.300 -0.087 0.000 1.063 63 M CA 1.317 56.599 55.300 -0.031 0.000 1.114 63 M CB 0.104 32.672 32.600 -0.054 0.000 1.387 63 M HN 0.469 nan 8.290 nan 0.000 0.420 64 E N 0.171 120.267 120.200 -0.173 0.000 2.208 64 E HA -0.109 4.557 4.350 0.526 0.000 0.193 64 E C 1.816 178.273 176.600 -0.237 0.000 0.988 64 E CA 1.725 57.981 56.400 -0.240 0.000 0.828 64 E CB 0.053 29.570 29.700 -0.304 0.000 0.763 64 E HN 0.549 nan 8.360 nan 0.000 0.478 65 T N -5.271 109.113 114.554 -0.284 0.000 2.985 65 T HA 0.313 4.979 4.350 0.526 0.000 0.254 65 T C 1.594 176.268 174.700 -0.043 0.000 1.021 65 T CA 0.370 62.389 62.100 -0.134 0.000 0.957 65 T CB 0.509 69.318 68.868 -0.098 0.000 1.047 65 T HN 0.196 nan 8.240 nan 0.000 0.511 66 G N 2.163 110.939 108.800 -0.040 0.000 2.189 66 G HA2 -0.275 4.001 3.960 0.526 0.000 0.267 66 G HA3 -0.275 4.001 3.960 0.526 0.000 0.267 66 G C 0.001 174.880 174.900 -0.034 0.000 0.975 66 G CA 0.065 45.147 45.100 -0.029 0.000 0.644 66 G HN 0.609 nan 8.290 nan 0.000 0.537 67 N N 0.804 119.516 118.700 0.018 0.000 2.525 67 N HA 0.290 5.345 4.740 0.526 0.000 0.271 67 N C 0.084 175.477 175.510 -0.196 0.000 1.194 67 N CA 0.108 53.130 53.050 -0.046 0.000 0.964 67 N CB 0.296 38.745 38.487 -0.064 0.000 1.126 67 N HN 0.379 nan 8.380 nan 0.000 0.452 68 H N 1.300 120.252 119.070 -0.197 0.000 2.472 68 H HA 0.342 5.212 4.556 0.524 0.000 0.335 68 H C -0.597 174.518 175.328 -0.356 0.000 1.136 68 H CA 0.123 56.089 56.048 -0.137 0.000 1.264 68 H CB 0.913 30.673 29.762 -0.003 0.000 1.486 68 H HN 0.468 nan 8.280 nan 0.000 0.517 69 Y N -0.844 119.622 120.300 0.277 0.000 2.615 69 Y HA 0.441 5.303 4.550 0.519 0.000 0.341 69 Y C -0.385 175.584 175.900 0.114 0.000 1.089 69 Y CA -1.091 57.161 58.100 0.254 0.000 1.049 69 Y CB 1.567 40.182 38.460 0.259 0.000 1.296 69 Y HN 0.675 nan 8.280 nan 0.000 0.470 70 A N 2.581 125.602 122.820 0.335 0.000 2.258 70 A HA 0.667 5.302 4.320 0.526 0.000 0.316 70 A C -0.845 176.800 177.584 0.102 0.000 1.279 70 A CA -0.582 51.558 52.037 0.171 0.000 0.876 70 A CB 0.284 19.415 19.000 0.218 0.000 1.170 70 A HN 0.777 nan 8.150 nan 0.000 0.520 71 M N 3.774 123.382 119.600 0.012 0.000 2.101 71 M HA 0.368 5.164 4.480 0.526 0.000 0.340 71 M C -0.363 175.917 176.300 -0.033 0.000 1.057 71 M CA -0.395 54.879 55.300 -0.044 0.000 0.984 71 M CB 0.730 33.260 32.600 -0.118 0.000 1.560 71 M HN 0.654 nan 8.290 nan 0.000 0.435 72 K N 5.662 126.041 120.400 -0.035 0.000 2.258 72 K HA 0.487 5.122 4.320 0.526 0.000 0.284 72 K C -1.510 175.024 176.600 -0.110 0.000 1.051 72 K CA -0.351 55.903 56.287 -0.056 0.000 0.923 72 K CB 0.707 33.188 32.500 -0.031 0.000 1.046 72 K HN 0.752 nan 8.250 nan 0.000 0.474 73 I N 5.941 126.426 120.570 -0.142 0.000 2.378 73 I HA 0.274 4.760 4.170 0.526 0.000 0.291 73 I C -0.663 175.280 176.117 -0.291 0.000 0.992 73 I CA -0.648 60.483 61.300 -0.281 0.000 1.154 73 I CB 1.322 39.217 38.000 -0.176 0.000 1.315 73 I HN 0.399 nan 8.210 nan 0.000 0.448 74 L N 5.310 126.277 121.223 -0.425 0.000 2.333 74 L HA 0.405 5.061 4.340 0.526 0.000 0.280 74 L C -0.350 176.270 176.870 -0.417 0.000 1.004 74 L CA -0.725 53.906 54.840 -0.349 0.000 0.820 74 L CB 1.699 43.540 42.059 -0.362 0.000 1.247 74 L HN 0.544 nan 8.230 nan 0.000 0.416 75 D N 3.406 123.640 120.400 -0.276 0.000 2.339 75 D HA 0.039 4.995 4.640 0.526 0.000 0.256 75 D C 0.817 176.964 176.300 -0.255 0.000 1.214 75 D CA 0.076 53.931 54.000 -0.242 0.000 0.877 75 D CB 1.287 42.006 40.800 -0.134 0.000 1.111 75 D HN 0.470 nan 8.370 nan 0.000 0.478 76 K N 2.574 122.773 120.400 -0.335 0.000 2.103 76 K HA -0.185 4.450 4.320 0.526 0.000 0.207 76 K C 1.904 178.476 176.600 -0.046 0.000 1.048 76 K CA 1.174 57.247 56.287 -0.357 0.000 0.930 76 K CB 0.188 32.462 32.500 -0.377 0.000 0.716 76 K HN 0.553 nan 8.250 nan 0.000 0.444 77 Q N 0.731 120.511 119.800 -0.034 0.000 2.079 77 Q HA -0.137 4.518 4.340 0.526 0.000 0.200 77 Q C 1.883 177.901 176.000 0.029 0.000 0.974 77 Q CA 1.342 57.157 55.803 0.019 0.000 0.840 77 Q CB 0.001 28.741 28.738 0.003 0.000 0.898 77 Q HN 0.270 nan 8.270 nan 0.000 0.430 78 K N 0.065 120.468 120.400 0.005 0.000 2.097 78 K HA -0.094 4.541 4.320 0.526 0.000 0.205 78 K C 2.090 178.736 176.600 0.078 0.000 1.050 78 K CA 1.133 57.440 56.287 0.033 0.000 0.938 78 K CB -0.058 32.452 32.500 0.017 0.000 0.718 78 K HN 0.014 nan 8.250 nan 0.000 0.442 79 V N 1.128 121.080 119.914 0.064 0.000 2.343 79 V HA -0.226 4.210 4.120 0.526 0.000 0.247 79 V C 2.270 178.457 176.094 0.156 0.000 1.051 79 V CA 1.506 63.877 62.300 0.119 0.000 1.036 79 V CB -0.307 31.581 31.823 0.108 0.000 0.654 79 V HN 0.085 nan 8.190 nan 0.000 0.451 80 V N -0.553 119.460 119.914 0.165 0.000 2.307 80 V HA -0.258 4.177 4.120 0.526 0.000 0.245 80 V C 2.425 178.562 176.094 0.071 0.000 1.045 80 V CA 2.063 64.428 62.300 0.108 0.000 1.024 80 V CB -0.619 31.264 31.823 0.100 0.000 0.651 80 V HN 0.483 nan 8.190 nan 0.000 0.449 81 K N -0.401 120.042 120.400 0.071 0.000 2.147 81 K HA -0.085 4.550 4.320 0.526 0.000 0.205 81 K C 1.847 178.494 176.600 0.078 0.000 1.049 81 K CA 1.250 57.573 56.287 0.060 0.000 0.936 81 K CB -0.168 32.363 32.500 0.051 0.000 0.722 81 K HN 0.380 nan 8.250 nan 0.000 0.446 82 L N 0.434 121.724 121.223 0.113 0.000 2.599 82 L HA 0.023 4.679 4.340 0.526 0.000 0.230 82 L C 0.028 176.991 176.870 0.154 0.000 1.141 82 L CA 0.269 55.205 54.840 0.160 0.000 0.877 82 L CB -0.086 42.125 42.059 0.253 0.000 1.009 82 L HN 0.126 nan 8.230 nan 0.000 0.447 83 K N 0.483 120.943 120.400 0.100 0.000 3.125 83 K HA -0.195 4.440 4.320 0.526 0.000 0.268 83 K C 0.203 176.832 176.600 0.047 0.000 1.078 83 K CA 0.127 56.448 56.287 0.056 0.000 0.775 83 K CB -0.915 31.613 32.500 0.047 0.000 1.253 83 K HN 0.244 nan 8.250 nan 0.000 0.486 84 Q N -0.463 119.375 119.800 0.064 0.000 2.175 84 Q HA 0.250 4.905 4.340 0.526 0.000 0.225 84 Q C 1.364 177.376 176.000 0.020 0.000 0.837 84 Q CA -0.007 55.819 55.803 0.037 0.000 1.032 84 Q CB 0.356 29.097 28.738 0.006 0.000 1.137 84 Q HN 0.492 nan 8.270 nan 0.000 0.483 85 I N 0.303 120.868 120.570 -0.009 0.000 2.113 85 I HA -0.310 4.176 4.170 0.526 0.000 0.238 85 I C 1.594 177.687 176.117 -0.040 0.000 1.070 85 I CA 1.412 62.687 61.300 -0.041 0.000 1.332 85 I CB 0.112 37.976 38.000 -0.228 0.000 1.044 85 I HN 0.151 nan 8.210 nan 0.000 0.402 86 E N 0.014 120.148 120.200 -0.111 0.000 2.077 86 E HA -0.227 4.439 4.350 0.526 0.000 0.193 86 E C 2.046 178.644 176.600 -0.004 0.000 0.989 86 E CA 1.379 57.726 56.400 -0.089 0.000 0.800 86 E CB -0.447 29.164 29.700 -0.149 0.000 0.746 86 E HN 0.585 nan 8.360 nan 0.000 0.452 87 H N -0.704 118.369 119.070 0.004 0.000 2.387 87 H HA -0.042 4.831 4.556 0.528 0.000 0.299 87 H C 1.842 177.131 175.328 -0.064 0.000 1.090 87 H CA 1.351 57.371 56.048 -0.046 0.000 1.332 87 H CB 0.125 29.799 29.762 -0.146 0.000 1.386 87 H HN 0.082 nan 8.280 nan 0.000 0.516 88 T N 0.852 115.455 114.554 0.082 0.000 2.821 88 T HA -0.081 4.584 4.350 0.526 0.000 0.267 88 T C 2.122 176.942 174.700 0.201 0.000 1.046 88 T CA 0.753 62.910 62.100 0.096 0.000 1.139 88 T CB -0.133 68.807 68.868 0.121 0.000 0.871 88 T HN 0.208 nan 8.240 nan 0.000 0.454 89 L N 1.078 122.420 121.223 0.199 0.000 2.046 89 L HA -0.117 4.538 4.340 0.526 0.000 0.208 89 L C 2.604 179.553 176.870 0.132 0.000 1.077 89 L CA 0.981 55.928 54.840 0.179 0.000 0.747 89 L CB -0.735 41.387 42.059 0.104 0.000 0.896 89 L HN 0.187 nan 8.230 nan 0.000 0.432 90 N N 0.289 119.082 118.700 0.154 0.000 2.036 90 N HA -0.261 4.794 4.740 0.526 0.000 0.195 90 N C 1.737 177.382 175.510 0.225 0.000 1.037 90 N CA 1.665 54.844 53.050 0.215 0.000 0.855 90 N CB -0.323 38.306 38.487 0.237 0.000 1.033 90 N HN 0.398 nan 8.380 nan 0.000 0.423 91 E N 0.709 121.016 120.200 0.178 0.000 2.049 91 E HA -0.231 4.434 4.350 0.526 0.000 0.198 91 E C 1.883 178.572 176.600 0.147 0.000 1.007 91 E CA 1.315 57.826 56.400 0.185 0.000 0.809 91 E CB 0.034 29.793 29.700 0.099 0.000 0.749 91 E HN 0.140 nan 8.360 nan 0.000 0.450 92 K N 0.885 121.340 120.400 0.091 0.000 2.076 92 K HA -0.142 4.493 4.320 0.526 0.000 0.204 92 K C 2.322 178.880 176.600 -0.069 0.000 1.051 92 K CA 1.048 57.305 56.287 -0.050 0.000 0.949 92 K CB -0.250 32.112 32.500 -0.229 0.000 0.726 92 K HN 0.052 nan 8.250 nan 0.000 0.443 93 R N 0.555 121.040 120.500 -0.024 0.000 2.091 93 R HA -0.077 4.579 4.340 0.526 0.000 0.238 93 R C 2.411 178.795 176.300 0.140 0.000 1.136 93 R CA 1.562 57.633 56.100 -0.049 0.000 0.959 93 R CB -0.216 29.987 30.300 -0.162 0.000 0.856 93 R HN 0.204 nan 8.270 nan 0.000 0.437 94 I N 0.311 121.064 120.570 0.304 0.000 2.233 94 I HA -0.269 4.216 4.170 0.526 0.000 0.243 94 I C 2.381 178.640 176.117 0.237 0.000 1.093 94 I CA 0.897 62.467 61.300 0.450 0.000 1.380 94 I CB -0.176 38.136 38.000 0.520 0.000 1.067 94 I HN 0.265 nan 8.210 nan 0.000 0.413 95 L N 0.830 122.069 121.223 0.026 0.000 2.141 95 L HA -0.221 4.434 4.340 0.526 0.000 0.209 95 L C 2.648 179.472 176.870 -0.077 0.000 1.094 95 L CA 1.462 56.182 54.840 -0.200 0.000 0.763 95 L CB -0.286 41.614 42.059 -0.265 0.000 0.908 95 L HN 0.415 nan 8.230 nan 0.000 0.437 96 Q N -0.530 119.244 119.800 -0.044 0.000 2.297 96 Q HA -0.077 4.578 4.340 0.526 0.000 0.204 96 Q C 1.680 177.682 176.000 0.003 0.000 0.962 96 Q CA 1.576 57.348 55.803 -0.051 0.000 0.879 96 Q CB -0.484 28.193 28.738 -0.101 0.000 0.947 96 Q HN 0.335 nan 8.270 nan 0.000 0.462 97 A N 0.756 123.622 122.820 0.076 0.000 2.132 97 A HA 0.329 4.965 4.320 0.526 0.000 0.213 97 A C 0.918 178.698 177.584 0.327 0.000 1.154 97 A CA 0.366 52.465 52.037 0.104 0.000 0.753 97 A CB -0.126 18.795 19.000 -0.132 0.000 0.826 97 A HN 0.359 nan 8.150 nan 0.000 0.469 98 V N -1.808 118.314 119.914 0.347 0.000 2.973 98 V HA 0.720 5.156 4.120 0.526 0.000 0.314 98 V C -0.596 175.666 176.094 0.280 0.000 1.066 98 V CA -0.784 61.785 62.300 0.448 0.000 1.021 98 V CB 1.430 33.515 31.823 0.438 0.000 1.076 98 V HN 0.350 nan 8.190 nan 0.000 0.462 99 N N 1.276 120.161 118.700 0.308 0.000 2.752 99 N HA 0.527 5.583 4.740 0.526 0.000 0.268 99 N C -1.816 173.703 175.510 0.014 0.000 1.190 99 N CA -0.293 52.836 53.050 0.132 0.000 0.897 99 N CB 1.307 39.877 38.487 0.138 0.000 1.515 99 N HN 0.866 nan 8.380 nan 0.000 0.567 100 F N 3.919 123.693 119.950 -0.294 0.000 2.665 100 F HA 0.518 5.354 4.527 0.514 0.000 0.308 100 F C -1.975 173.609 175.800 -0.360 0.000 1.112 100 F CA -1.700 56.041 58.000 -0.432 0.000 0.972 100 F CB 2.162 40.656 39.000 -0.844 0.000 1.295 100 F HN 0.269 nan 8.300 nan 0.000 0.440 101 P HA -0.067 nan 4.420 nan 0.000 0.220 101 P C 0.343 177.182 177.300 -0.769 0.000 1.148 101 P CA 1.431 63.896 63.100 -1.059 0.000 0.803 101 P CB 0.018 30.688 31.700 -1.717 0.000 0.782 102 F N -1.351 118.542 119.950 -0.096 0.000 2.750 102 F HA 0.294 4.860 4.527 0.064 0.000 0.297 102 F C 0.552 176.443 175.800 0.152 0.000 1.138 102 F CA -0.629 57.416 58.000 0.074 0.000 1.346 102 F CB -0.665 38.413 39.000 0.130 0.000 0.965 102 F HN -0.219 nan 8.300 nan 0.000 0.514 103 L N 0.504 121.853 121.223 0.210 0.000 2.333 103 L HA 0.447 5.103 4.340 0.526 0.000 0.280 103 L C 0.005 176.953 176.870 0.129 0.000 1.004 103 L CA -1.010 53.959 54.840 0.215 0.000 0.820 103 L CB 2.163 44.348 42.059 0.209 0.000 1.247 103 L HN -0.222 nan 8.230 nan 0.000 0.416 104 V N 4.026 124.032 119.914 0.154 0.000 2.763 104 V HA -0.006 4.430 4.120 0.526 0.000 0.306 104 V C 0.324 176.450 176.094 0.055 0.000 1.059 104 V CA 0.132 62.503 62.300 0.118 0.000 1.138 104 V CB 0.978 32.895 31.823 0.155 0.000 0.940 104 V HN 0.675 nan 8.190 nan 0.000 0.489 105 K N 5.226 125.661 120.400 0.058 0.000 2.258 105 K HA 0.376 5.012 4.320 0.526 0.000 0.284 105 K C -0.592 176.016 176.600 0.013 0.000 1.051 105 K CA -0.472 55.829 56.287 0.023 0.000 0.923 105 K CB 1.166 33.685 32.500 0.031 0.000 1.046 105 K HN 0.571 nan 8.250 nan 0.000 0.474 106 L N 4.280 125.480 121.223 -0.038 0.000 2.325 106 L HA 0.057 4.713 4.340 0.526 0.000 0.284 106 L C 0.816 177.610 176.870 -0.126 0.000 1.089 106 L CA 0.706 55.510 54.840 -0.060 0.000 0.836 106 L CB 0.446 42.455 42.059 -0.082 0.000 1.184 106 L HN 0.677 nan 8.230 nan 0.000 0.444 107 E N 4.530 124.616 120.200 -0.190 0.000 2.102 107 E HA 0.113 4.779 4.350 0.526 0.000 0.190 107 E C -0.497 175.558 176.600 -0.907 0.000 0.971 107 E CA 0.932 57.014 56.400 -0.530 0.000 0.821 107 E CB 0.223 29.581 29.700 -0.570 0.000 0.777 107 E HN 0.506 nan 8.360 nan 0.000 0.460 108 F N -0.527 119.404 119.950 -0.032 0.000 2.645 108 F HA 0.349 5.195 4.527 0.531 0.000 0.310 108 F C -0.129 175.704 175.800 0.055 0.000 1.102 108 F CA -1.086 56.951 58.000 0.062 0.000 0.952 108 F CB 1.919 41.029 39.000 0.184 0.000 1.326 108 F HN -0.280 nan 8.300 nan 0.000 0.456 109 S N 1.473 117.360 115.700 0.311 0.000 2.556 109 S HA 0.938 5.723 4.470 0.526 0.000 0.271 109 S C -1.440 173.365 174.600 0.342 0.000 1.135 109 S CA -0.658 57.621 58.200 0.131 0.000 0.858 109 S CB 2.221 65.337 63.200 -0.140 0.000 1.114 109 S HN 1.035 nan 8.310 nan 0.000 0.468 110 F N -1.148 118.979 119.950 0.294 0.000 2.807 110 F HA 0.809 5.652 4.527 0.525 0.000 0.316 110 F C -1.576 174.463 175.800 0.398 0.000 1.162 110 F CA -1.062 57.100 58.000 0.270 0.000 0.910 110 F CB 0.907 39.971 39.000 0.107 0.000 1.314 110 F HN 0.903 nan 8.300 nan 0.000 0.454 111 K N -0.042 120.609 120.400 0.418 0.000 2.512 111 K HA 0.729 5.365 4.320 0.526 0.000 0.263 111 K C -2.150 174.585 176.600 0.223 0.000 0.966 111 K CA -0.710 55.708 56.287 0.217 0.000 0.851 111 K CB 3.029 35.533 32.500 0.007 0.000 1.395 111 K HN 0.774 nan 8.250 nan 0.000 0.440 112 D N -0.274 120.236 120.400 0.184 0.000 2.723 112 D HA 0.156 5.112 4.640 0.526 0.000 0.247 112 D C 0.349 176.674 176.300 0.042 0.000 1.134 112 D CA -0.645 53.424 54.000 0.115 0.000 1.099 112 D CB 0.109 40.990 40.800 0.135 0.000 1.287 112 D HN 0.651 nan 8.370 nan 0.000 0.634 113 N N -1.027 117.698 118.700 0.042 0.000 2.149 113 N HA -0.128 4.927 4.740 0.526 0.000 0.188 113 N C 1.198 176.698 175.510 -0.016 0.000 1.019 113 N CA 1.289 54.351 53.050 0.019 0.000 0.857 113 N CB 0.016 38.520 38.487 0.028 0.000 0.997 113 N HN 0.204 nan 8.380 nan 0.000 0.426 114 S N -0.561 115.121 115.700 -0.030 0.000 2.502 114 S HA 0.170 4.956 4.470 0.526 0.000 0.228 114 S C 0.128 174.609 174.600 -0.198 0.000 1.061 114 S CA -0.034 58.118 58.200 -0.080 0.000 0.935 114 S CB 0.367 63.540 63.200 -0.044 0.000 0.809 114 S HN 0.258 nan 8.310 nan 0.000 0.510 115 N N 0.647 119.187 118.700 -0.267 0.000 2.312 115 N HA 0.516 5.572 4.740 0.526 0.000 0.296 115 N C -1.357 173.711 175.510 -0.736 0.000 1.193 115 N CA -0.445 52.269 53.050 -0.560 0.000 0.773 115 N CB 1.464 39.481 38.487 -0.783 0.000 1.435 115 N HN 0.069 nan 8.380 nan 0.000 0.484 116 L N 0.971 121.621 121.223 -0.955 0.000 2.334 116 L HA 0.541 5.196 4.340 0.526 0.000 0.275 116 L C -1.021 175.229 176.870 -1.034 0.000 1.036 116 L CA -0.773 53.448 54.840 -1.032 0.000 0.807 116 L CB 0.619 41.839 42.059 -1.399 0.000 1.231 116 L HN 0.417 nan 8.230 nan 0.000 0.438 117 Y N 1.728 121.744 120.300 -0.475 0.000 2.406 117 Y HA 0.614 5.478 4.550 0.524 0.000 0.340 117 Y C -0.291 175.388 175.900 -0.369 0.000 0.975 117 Y CA -0.684 57.084 58.100 -0.553 0.000 1.056 117 Y CB 2.084 39.864 38.460 -1.134 0.000 1.210 117 Y HN 0.408 nan 8.280 nan 0.000 0.448 118 M N 3.973 123.518 119.600 -0.091 0.000 2.142 118 M HA 0.502 5.297 4.480 0.526 0.000 0.299 118 M C -1.501 174.772 176.300 -0.046 0.000 0.960 118 M CA -0.711 54.568 55.300 -0.035 0.000 0.920 118 M CB 1.816 34.433 32.600 0.027 0.000 1.541 118 M HN 0.321 nan 8.290 nan 0.000 0.429 119 V N 4.965 124.862 119.914 -0.030 0.000 2.328 119 V HA 0.514 4.950 4.120 0.526 0.000 0.278 119 V C -0.118 176.003 176.094 0.045 0.000 1.021 119 V CA -0.255 62.036 62.300 -0.015 0.000 0.838 119 V CB 1.138 32.916 31.823 -0.074 0.000 0.999 119 V HN 0.902 nan 8.190 nan 0.000 0.447 120 M N 3.103 122.781 119.600 0.130 0.000 2.724 120 M HA 0.494 5.290 4.480 0.526 0.000 0.310 120 M C 0.248 176.770 176.300 0.371 0.000 1.217 120 M CA -0.718 54.690 55.300 0.180 0.000 0.894 120 M CB 1.942 34.628 32.600 0.143 0.000 1.719 120 M HN 0.770 nan 8.290 nan 0.000 0.479 121 E N 0.893 121.296 120.200 0.339 0.000 2.442 121 E HA -0.050 4.615 4.350 0.526 0.000 0.262 121 E C -1.491 175.318 176.600 0.349 0.000 1.004 121 E CA -0.129 56.498 56.400 0.378 0.000 0.928 121 E CB 0.485 30.331 29.700 0.244 0.000 0.937 121 E HN 0.511 nan 8.360 nan 0.000 0.446 122 Y N 4.049 124.466 120.300 0.195 0.000 2.316 122 Y HA 0.219 5.091 4.550 0.537 0.000 0.331 122 Y C -0.395 175.615 175.900 0.183 0.000 1.083 122 Y CA -1.066 57.137 58.100 0.172 0.000 1.206 122 Y CB 0.921 39.473 38.460 0.154 0.000 1.195 122 Y HN 0.501 nan 8.280 nan 0.000 0.497 123 M N 9.937 129.351 119.600 -0.310 0.000 2.158 123 M HA 0.237 5.033 4.480 0.526 0.000 0.326 123 M C -2.003 174.092 176.300 -0.343 0.000 1.014 123 M CA -1.717 53.449 55.300 -0.223 0.000 0.961 123 M CB 1.407 34.043 32.600 0.059 0.000 1.327 123 M HN 0.451 nan 8.290 nan 0.000 0.393 124 P HA -0.072 nan 4.420 nan 0.000 0.228 124 P C 1.219 178.468 177.300 -0.086 0.000 1.151 124 P CA 1.099 64.042 63.100 -0.261 0.000 0.770 124 P CB 0.079 31.694 31.700 -0.141 0.000 0.786 125 G N -0.655 108.129 108.800 -0.027 0.000 2.650 125 G HA2 0.313 4.589 3.960 0.526 0.000 0.214 125 G HA3 0.313 4.589 3.960 0.526 0.000 0.214 125 G C 0.780 175.742 174.900 0.104 0.000 1.136 125 G CA 0.473 45.594 45.100 0.035 0.000 0.789 125 G HN 0.639 nan 8.290 nan 0.000 0.536 126 G N 0.326 109.094 108.800 -0.053 0.000 2.712 126 G HA2 0.139 4.414 3.960 0.526 0.000 0.683 126 G HA3 0.139 4.414 3.960 0.526 0.000 0.683 126 G C -0.596 174.446 174.900 0.236 0.000 1.320 126 G CA -0.169 44.852 45.100 -0.130 0.000 0.847 126 G HN 0.729 nan 8.290 nan 0.000 0.553 127 D N -0.676 119.873 120.400 0.247 0.000 2.329 127 D HA 0.432 5.388 4.640 0.526 0.000 0.246 127 D C 1.784 178.279 176.300 0.324 0.000 1.111 127 D CA -0.234 53.947 54.000 0.301 0.000 0.941 127 D CB 0.786 41.776 40.800 0.317 0.000 1.169 127 D HN 0.661 nan 8.370 nan 0.000 0.441 128 M N 0.884 120.663 119.600 0.300 0.000 2.159 128 M HA -0.098 4.698 4.480 0.526 0.000 0.263 128 M C 1.580 178.046 176.300 0.277 0.000 1.063 128 M CA 1.100 56.579 55.300 0.299 0.000 1.110 128 M CB -0.251 32.445 32.600 0.160 0.000 1.374 128 M HN 0.508 nan 8.290 nan 0.000 0.411 129 F N 1.279 121.297 119.950 0.114 0.000 2.063 129 F HA -0.341 4.498 4.527 0.520 0.000 0.298 129 F C 2.640 178.450 175.800 0.016 0.000 1.109 129 F CA 2.549 60.587 58.000 0.063 0.000 1.212 129 F CB -0.691 38.352 39.000 0.072 0.000 0.973 129 F HN 0.410 nan 8.300 nan 0.000 0.480 130 S N -0.724 115.020 115.700 0.073 0.000 2.382 130 S HA -0.243 4.543 4.470 0.526 0.000 0.228 130 S C 2.034 176.483 174.600 -0.253 0.000 1.027 130 S CA 1.411 59.537 58.200 -0.125 0.000 0.991 130 S CB -1.091 62.048 63.200 -0.101 0.000 0.823 130 S HN 0.586 nan 8.310 nan 0.000 0.469 131 H N 0.970 120.046 119.070 0.011 0.000 2.357 131 H HA 0.087 4.956 4.556 0.523 0.000 0.301 131 H C 2.259 177.573 175.328 -0.023 0.000 1.082 131 H CA 1.439 57.483 56.048 -0.007 0.000 1.342 131 H CB -0.694 29.070 29.762 0.004 0.000 1.389 131 H HN 0.363 nan 8.280 nan 0.000 0.511 132 L N 1.392 122.622 121.223 0.012 0.000 1.989 132 L HA -0.158 4.498 4.340 0.526 0.000 0.211 132 L C 2.445 179.099 176.870 -0.360 0.000 1.071 132 L CA 1.559 56.160 54.840 -0.398 0.000 0.749 132 L CB -0.375 41.338 42.059 -0.577 0.000 0.890 132 L HN -0.031 nan 8.230 nan 0.000 0.431 133 R N -0.329 119.919 120.500 -0.418 0.000 2.105 133 R HA -0.185 4.471 4.340 0.526 0.000 0.239 133 R C 2.396 178.576 176.300 -0.200 0.000 1.135 133 R CA 1.692 57.581 56.100 -0.352 0.000 0.967 133 R CB -0.862 29.166 30.300 -0.453 0.000 0.861 133 R HN 0.484 nan 8.270 nan 0.000 0.442 134 R N 0.503 120.910 120.500 -0.154 0.000 2.066 134 R HA -0.006 4.649 4.340 0.526 0.000 0.232 134 R C 2.280 178.543 176.300 -0.062 0.000 1.131 134 R CA 1.297 57.348 56.100 -0.082 0.000 0.955 134 R CB -0.187 30.086 30.300 -0.044 0.000 0.851 134 R HN 0.134 nan 8.270 nan 0.000 0.432 135 I N -0.465 120.070 120.570 -0.058 0.000 2.617 135 I HA 0.006 4.491 4.170 0.526 0.000 0.256 135 I C 1.717 177.793 176.117 -0.068 0.000 1.167 135 I CA 1.009 62.287 61.300 -0.037 0.000 1.469 135 I CB 0.125 38.135 38.000 0.017 0.000 1.098 135 I HN 0.673 nan 8.210 nan 0.000 0.436 136 G N 1.558 110.283 108.800 -0.124 0.000 3.922 136 G HA2 -0.249 4.027 3.960 0.526 0.000 0.208 136 G HA3 -0.249 4.027 3.960 0.526 0.000 0.208 136 G C 0.492 175.277 174.900 -0.192 0.000 1.491 136 G CA 0.105 45.127 45.100 -0.130 0.000 1.017 136 G HN 0.457 nan 8.290 nan 0.000 0.603 137 R N -0.580 119.816 120.500 -0.173 0.000 2.774 137 R HA 0.734 5.389 4.340 0.526 0.000 0.272 137 R C -1.262 174.975 176.300 -0.104 0.000 1.000 137 R CA -0.968 54.998 56.100 -0.225 0.000 0.906 137 R CB 1.013 31.251 30.300 -0.103 0.000 1.227 137 R HN 0.235 nan 8.270 nan 0.000 0.468 138 F N 1.057 120.907 119.950 -0.167 0.000 2.379 138 F HA 0.332 5.173 4.527 0.524 0.000 0.332 138 F C 1.073 176.802 175.800 -0.118 0.000 1.096 138 F CA -1.162 56.666 58.000 -0.286 0.000 1.105 138 F CB 1.633 40.414 39.000 -0.365 0.000 1.189 138 F HN 0.728 nan 8.300 nan 0.000 0.515 139 S N 1.080 116.847 115.700 0.112 0.000 2.576 139 S HA 0.039 4.825 4.470 0.526 0.000 0.272 139 S C 1.011 175.689 174.600 0.131 0.000 1.352 139 S CA -0.456 57.799 58.200 0.092 0.000 1.021 139 S CB 0.532 63.765 63.200 0.056 0.000 0.887 139 S HN 0.687 nan 8.310 nan 0.000 0.542 140 E N 1.767 122.032 120.200 0.108 0.000 2.049 140 E HA -0.148 4.517 4.350 0.526 0.000 0.198 140 E C -0.725 175.900 176.600 0.041 0.000 1.007 140 E CA 1.694 58.191 56.400 0.161 0.000 0.809 140 E CB -1.554 28.261 29.700 0.192 0.000 0.749 140 E HN 0.607 nan 8.360 nan 0.000 0.450 141 P HA -0.185 nan 4.420 nan 0.000 0.216 141 P C 1.109 178.336 177.300 -0.123 0.000 1.150 141 P CA 1.417 64.418 63.100 -0.166 0.000 0.843 141 P CB -0.068 31.538 31.700 -0.156 0.000 0.787 142 H N -0.654 118.313 119.070 -0.171 0.000 2.326 142 H HA -0.033 4.837 4.556 0.524 0.000 0.301 142 H C 1.904 177.108 175.328 -0.208 0.000 1.081 142 H CA 1.412 57.289 56.048 -0.285 0.000 1.334 142 H CB -0.262 29.343 29.762 -0.262 0.000 1.385 142 H HN -0.018 nan 8.280 nan 0.000 0.504 143 A N 1.062 124.055 122.820 0.288 0.000 1.972 143 A HA -0.169 4.467 4.320 0.526 0.000 0.219 143 A C 2.356 180.155 177.584 0.359 0.000 1.169 143 A CA 1.483 53.780 52.037 0.433 0.000 0.635 143 A CB -0.587 18.667 19.000 0.423 0.000 0.810 143 A HN 0.528 nan 8.150 nan 0.000 0.446 144 R N -1.546 119.033 120.500 0.133 0.000 2.090 144 R HA -0.096 4.559 4.340 0.526 0.000 0.228 144 R C 1.946 178.244 176.300 -0.004 0.000 1.110 144 R CA 1.557 57.575 56.100 -0.137 0.000 0.973 144 R CB -0.460 29.296 30.300 -0.907 0.000 0.869 144 R HN 0.472 nan 8.270 nan 0.000 0.440 145 F N 0.861 120.651 119.950 -0.267 0.000 2.134 145 F HA -0.214 4.645 4.527 0.553 0.000 0.299 145 F C 1.305 176.971 175.800 -0.224 0.000 1.097 145 F CA 1.403 59.192 58.000 -0.352 0.000 1.264 145 F CB -0.280 38.372 39.000 -0.580 0.000 1.001 145 F HN -0.028 nan 8.300 nan 0.000 0.479 146 Y N 0.479 120.718 120.300 -0.101 0.000 2.184 146 Y HA 0.046 4.904 4.550 0.513 0.000 0.290 146 Y C 2.695 178.566 175.900 -0.049 0.000 1.129 146 Y CA 0.619 58.626 58.100 -0.155 0.000 1.144 146 Y CB -1.644 36.875 38.460 0.099 0.000 0.995 146 Y HN 0.144 nan 8.280 nan 0.000 0.513 147 A N 0.346 123.358 122.820 0.320 0.000 1.948 147 A HA -0.187 4.448 4.320 0.526 0.000 0.220 147 A C 2.506 180.295 177.584 0.342 0.000 1.177 147 A CA 2.116 54.391 52.037 0.396 0.000 0.636 147 A CB -1.235 18.151 19.000 0.645 0.000 0.815 147 A HN 0.405 nan 8.150 nan 0.000 0.449 148 A N -0.693 122.282 122.820 0.257 0.000 1.908 148 A HA -0.244 4.392 4.320 0.526 0.000 0.218 148 A C 2.107 179.755 177.584 0.106 0.000 1.181 148 A CA 1.759 53.877 52.037 0.136 0.000 0.627 148 A CB -0.601 18.293 19.000 -0.177 0.000 0.818 148 A HN 0.673 nan 8.150 nan 0.000 0.445 149 Q N -0.684 119.015 119.800 -0.169 0.000 2.124 149 Q HA -0.109 4.546 4.340 0.526 0.000 0.202 149 Q C 1.945 177.905 176.000 -0.067 0.000 0.977 149 Q CA 1.265 56.853 55.803 -0.357 0.000 0.850 149 Q CB -0.241 27.962 28.738 -0.892 0.000 0.901 149 Q HN 0.616 nan 8.270 nan 0.000 0.429 150 I N -0.010 120.510 120.570 -0.084 0.000 2.286 150 I HA -0.182 4.304 4.170 0.526 0.000 0.245 150 I C 2.280 178.268 176.117 -0.216 0.000 1.104 150 I CA 0.904 62.053 61.300 -0.253 0.000 1.397 150 I CB -1.029 36.773 38.000 -0.331 0.000 1.072 150 I HN 0.061 nan 8.210 nan 0.000 0.417 151 V N 1.419 121.386 119.914 0.088 0.000 2.282 151 V HA -0.287 4.149 4.120 0.526 0.000 0.249 151 V C 2.658 178.886 176.094 0.224 0.000 1.057 151 V CA 1.720 64.178 62.300 0.262 0.000 1.032 151 V CB -0.608 31.327 31.823 0.187 0.000 0.645 151 V HN 0.332 nan 8.190 nan 0.000 0.447 152 L N -0.536 120.838 121.223 0.251 0.000 2.046 152 L HA -0.175 4.481 4.340 0.526 0.000 0.208 152 L C 2.606 179.605 176.870 0.215 0.000 1.077 152 L CA 1.978 57.009 54.840 0.318 0.000 0.747 152 L CB -1.025 41.396 42.059 0.603 0.000 0.896 152 L HN 0.365 nan 8.230 nan 0.000 0.432 153 T N -0.402 114.299 114.554 0.244 0.000 2.821 153 T HA -0.115 4.551 4.350 0.526 0.000 0.267 153 T C 1.687 176.408 174.700 0.036 0.000 1.046 153 T CA 1.084 63.238 62.100 0.090 0.000 1.139 153 T CB -0.173 68.814 68.868 0.199 0.000 0.871 153 T HN 0.071 nan 8.240 nan 0.000 0.454 154 F N 1.549 121.375 119.950 -0.207 0.000 2.206 154 F HA 0.097 4.948 4.527 0.540 0.000 0.298 154 F C 2.437 177.966 175.800 -0.452 0.000 1.090 154 F CA 0.225 57.883 58.000 -0.571 0.000 1.323 154 F CB -0.934 37.546 39.000 -0.867 0.000 1.028 154 F HN 0.296 nan 8.300 nan 0.000 0.492 155 E N -0.546 119.728 120.200 0.123 0.000 2.085 155 E HA -0.300 4.366 4.350 0.526 0.000 0.194 155 E C 2.290 178.889 176.600 -0.002 0.000 0.994 155 E CA 1.401 57.878 56.400 0.128 0.000 0.801 155 E CB -0.506 29.262 29.700 0.113 0.000 0.743 155 E HN 0.413 nan 8.360 nan 0.000 0.453 156 Y N 1.189 121.341 120.300 -0.248 0.000 2.070 156 Y HA -0.245 4.640 4.550 0.558 0.000 0.280 156 Y C 2.033 177.782 175.900 -0.251 0.000 1.148 156 Y CA 2.041 59.937 58.100 -0.340 0.000 1.125 156 Y CB -0.431 37.473 38.460 -0.927 0.000 0.975 156 Y HN 0.023 nan 8.280 nan 0.000 0.492 157 L N -0.648 120.440 121.223 -0.224 0.000 2.012 157 L HA -0.312 4.343 4.340 0.526 0.000 0.210 157 L C 2.562 179.296 176.870 -0.227 0.000 1.073 157 L CA 1.664 56.355 54.840 -0.247 0.000 0.748 157 L CB -0.909 41.098 42.059 -0.087 0.000 0.891 157 L HN 0.364 nan 8.230 nan 0.000 0.431 158 H N -0.560 118.400 119.070 -0.184 0.000 2.421 158 H HA -0.112 4.765 4.556 0.536 0.000 0.298 158 H C 2.607 177.827 175.328 -0.179 0.000 1.087 158 H CA 1.411 57.361 56.048 -0.162 0.000 1.330 158 H CB -0.513 29.211 29.762 -0.064 0.000 1.388 158 H HN 0.413 nan 8.280 nan 0.000 0.526 159 S N 0.299 115.944 115.700 -0.092 0.000 2.419 159 S HA -0.081 4.704 4.470 0.526 0.000 0.233 159 S C 1.629 176.073 174.600 -0.260 0.000 1.016 159 S CA 0.680 58.790 58.200 -0.149 0.000 0.974 159 S CB -0.239 62.866 63.200 -0.158 0.000 0.786 159 S HN 0.098 nan 8.310 nan 0.000 0.492 160 L N 2.097 123.067 121.223 -0.422 0.000 2.629 160 L HA 0.296 4.952 4.340 0.526 0.000 0.230 160 L C 0.189 176.793 176.870 -0.443 0.000 1.151 160 L CA 0.368 54.858 54.840 -0.582 0.000 0.924 160 L CB -1.345 40.059 42.059 -1.093 0.000 1.137 160 L HN 0.286 nan 8.230 nan 0.000 0.457 161 D N -0.633 119.606 120.400 -0.267 0.000 2.945 161 D HA -0.227 4.729 4.640 0.526 0.000 0.225 161 D C 0.163 176.360 176.300 -0.173 0.000 1.158 161 D CA 0.526 54.410 54.000 -0.192 0.000 0.805 161 D CB -1.329 39.362 40.800 -0.182 0.000 1.098 161 D HN 0.279 nan 8.370 nan 0.000 0.426 162 L N 0.654 121.782 121.223 -0.159 0.000 2.307 162 L HA 0.517 5.173 4.340 0.526 0.000 0.282 162 L C 0.893 177.777 176.870 0.022 0.000 1.051 162 L CA -0.616 54.183 54.840 -0.069 0.000 0.804 162 L CB 1.325 43.344 42.059 -0.067 0.000 1.197 162 L HN -0.106 nan 8.230 nan 0.000 0.431 163 I N 1.698 122.273 120.570 0.007 0.000 2.441 163 I HA 0.128 4.614 4.170 0.526 0.000 0.295 163 I C 0.024 176.151 176.117 0.017 0.000 0.994 163 I CA -0.530 60.766 61.300 -0.006 0.000 1.144 163 I CB 1.956 39.933 38.000 -0.038 0.000 1.314 163 I HN 0.589 nan 8.210 nan 0.000 0.445 164 Y N 5.805 125.996 120.300 -0.183 0.000 2.205 164 Y HA 0.072 4.955 4.550 0.555 0.000 0.292 164 Y C 1.448 177.284 175.900 -0.108 0.000 1.119 164 Y CA 1.001 58.973 58.100 -0.214 0.000 1.117 164 Y CB 0.238 38.538 38.460 -0.267 0.000 1.037 164 Y HN 0.553 nan 8.280 nan 0.000 0.510 165 R N -0.270 120.067 120.500 -0.270 0.000 3.963 165 R HA -0.216 4.439 4.340 0.526 0.000 0.394 165 R C -0.647 175.468 176.300 -0.309 0.000 1.131 165 R CA 1.071 57.034 56.100 -0.229 0.000 1.059 165 R CB -2.154 28.067 30.300 -0.132 0.000 1.614 165 R HN 0.409 nan 8.270 nan 0.000 0.546 166 D N 0.253 120.330 120.400 -0.538 0.000 3.007 166 D HA 0.149 5.105 4.640 0.526 0.000 0.363 166 D C -0.860 175.443 176.300 0.004 0.000 1.474 166 D CA -0.434 53.400 54.000 -0.276 0.000 0.767 166 D CB 0.368 41.044 40.800 -0.206 0.000 1.227 166 D HN 0.056 nan 8.370 nan 0.000 0.471 167 L N 2.216 123.587 121.223 0.246 0.000 2.455 167 L HA 0.314 4.969 4.340 0.526 0.000 0.272 167 L C -0.128 176.637 176.870 -0.174 0.000 1.174 167 L CA 0.920 55.957 54.840 0.329 0.000 0.869 167 L CB -0.105 42.243 42.059 0.483 0.000 1.130 167 L HN 0.232 nan 8.230 nan 0.000 0.474 168 K N 2.610 122.903 120.400 -0.179 0.000 2.703 168 K HA 0.337 4.972 4.320 0.526 0.000 0.285 168 K C -2.840 173.735 176.600 -0.042 0.000 1.014 168 K CA -1.321 54.696 56.287 -0.450 0.000 0.858 168 K CB 0.445 32.615 32.500 -0.550 0.000 1.467 168 K HN 0.048 nan 8.250 nan 0.000 0.383 169 P HA -0.142 nan 4.420 nan 0.000 0.219 169 P C 0.376 177.815 177.300 0.233 0.000 1.146 169 P CA 1.242 64.463 63.100 0.201 0.000 0.808 169 P CB 0.171 32.042 31.700 0.286 0.000 0.779 170 E N -0.762 119.540 120.200 0.170 0.000 2.209 170 E HA -0.137 4.528 4.350 0.526 0.000 0.196 170 E C 1.228 177.902 176.600 0.124 0.000 0.993 170 E CA 0.937 57.383 56.400 0.078 0.000 0.819 170 E CB -0.629 29.018 29.700 -0.087 0.000 0.745 170 E HN 0.235 nan 8.360 nan 0.000 0.477 171 N N -0.223 118.558 118.700 0.135 0.000 2.270 171 N HA 0.110 5.166 4.740 0.526 0.000 0.198 171 N C -0.699 174.928 175.510 0.196 0.000 1.117 171 N CA 0.214 53.376 53.050 0.187 0.000 0.845 171 N CB 0.496 39.126 38.487 0.239 0.000 0.980 171 N HN 0.105 nan 8.380 nan 0.000 0.486 172 L N 1.259 122.584 121.223 0.169 0.000 2.305 172 L HA 0.491 5.147 4.340 0.526 0.000 0.284 172 L C -0.378 176.593 176.870 0.168 0.000 1.013 172 L CA -0.500 54.425 54.840 0.143 0.000 0.819 172 L CB 1.687 43.797 42.059 0.084 0.000 1.227 172 L HN -0.258 nan 8.230 nan 0.000 0.417 173 L N 4.172 125.502 121.223 0.178 0.000 2.331 173 L HA 0.601 5.256 4.340 0.526 0.000 0.275 173 L C -0.330 176.645 176.870 0.175 0.000 1.022 173 L CA -0.733 54.232 54.840 0.209 0.000 0.812 173 L CB 2.375 44.570 42.059 0.228 0.000 1.257 173 L HN 0.476 nan 8.230 nan 0.000 0.435 174 I N 1.573 122.257 120.570 0.190 0.000 2.321 174 I HA 0.183 4.668 4.170 0.526 0.000 0.291 174 I C -0.309 175.893 176.117 0.142 0.000 0.998 174 I CA -0.733 60.666 61.300 0.165 0.000 1.227 174 I CB 1.445 39.552 38.000 0.179 0.000 1.368 174 I HN 0.629 nan 8.210 nan 0.000 0.466 175 D N 4.587 125.078 120.400 0.152 0.000 2.447 175 D HA 0.071 5.027 4.640 0.526 0.000 0.265 175 D C 0.510 176.862 176.300 0.086 0.000 1.250 175 D CA -0.361 53.711 54.000 0.119 0.000 1.046 175 D CB 0.606 41.486 40.800 0.133 0.000 1.095 175 D HN 0.489 nan 8.370 nan 0.000 0.555 176 Q N -1.338 118.498 119.800 0.059 0.000 2.436 176 Q HA -0.062 4.593 4.340 0.526 0.000 0.209 176 Q C 1.134 177.137 176.000 0.004 0.000 0.965 176 Q CA 0.797 56.613 55.803 0.021 0.000 0.910 176 Q CB -0.077 28.655 28.738 -0.009 0.000 0.980 176 Q HN 0.525 nan 8.270 nan 0.000 0.491 177 Q N -0.815 119.028 119.800 0.072 0.000 2.280 177 Q HA 0.172 4.828 4.340 0.526 0.000 0.201 177 Q C 0.771 176.896 176.000 0.208 0.000 0.890 177 Q CA 0.344 56.224 55.803 0.129 0.000 0.947 177 Q CB 0.873 29.714 28.738 0.172 0.000 1.081 177 Q HN 0.447 nan 8.270 nan 0.000 0.502 178 G N 0.321 109.200 108.800 0.132 0.000 2.184 178 G HA2 -0.312 3.963 3.960 0.526 0.000 0.264 178 G HA3 -0.312 3.963 3.960 0.526 0.000 0.264 178 G C -0.226 174.843 174.900 0.282 0.000 0.975 178 G CA 0.019 45.183 45.100 0.105 0.000 0.642 178 G HN 0.303 nan 8.290 nan 0.000 0.536 179 Y N 0.409 120.854 120.300 0.242 0.000 2.334 179 Y HA 0.656 5.483 4.550 0.462 0.000 0.325 179 Y C 1.390 177.384 175.900 0.158 0.000 1.308 179 Y CA -0.349 57.883 58.100 0.219 0.000 1.389 179 Y CB 0.607 39.181 38.460 0.190 0.000 1.328 179 Y HN 0.378 nan 8.280 nan 0.000 0.532 180 I N -0.993 119.703 120.570 0.210 0.000 2.750 180 I HA 0.659 5.144 4.170 0.526 0.000 0.308 180 I C -1.218 175.037 176.117 0.231 0.000 1.016 180 I CA -1.200 60.184 61.300 0.141 0.000 1.098 180 I CB 2.059 40.052 38.000 -0.011 0.000 1.279 180 I HN 0.338 nan 8.210 nan 0.000 0.454 181 K N 3.074 123.595 120.400 0.201 0.000 2.471 181 K HA 0.499 5.134 4.320 0.526 0.000 0.252 181 K C -1.313 175.405 176.600 0.197 0.000 0.938 181 K CA -0.858 55.565 56.287 0.227 0.000 0.796 181 K CB 2.828 35.452 32.500 0.206 0.000 1.161 181 K HN 0.450 nan 8.250 nan 0.000 0.425 182 V N 2.359 122.393 119.914 0.200 0.000 2.521 182 V HA 0.095 4.530 4.120 0.526 0.000 0.286 182 V C 0.759 177.046 176.094 0.322 0.000 1.034 182 V CA 0.417 62.827 62.300 0.182 0.000 1.045 182 V CB 0.871 32.714 31.823 0.032 0.000 0.974 182 V HN 0.995 nan 8.190 nan 0.000 0.480 183 A N 3.875 126.894 122.820 0.331 0.000 2.609 183 A HA 0.363 4.999 4.320 0.526 0.000 0.286 183 A C 0.232 178.030 177.584 0.357 0.000 1.138 183 A CA -0.126 52.105 52.037 0.324 0.000 0.960 183 A CB 0.158 19.303 19.000 0.242 0.000 1.208 183 A HN 0.754 nan 8.150 nan 0.000 0.541 184 D N -1.273 119.414 120.400 0.479 0.000 2.891 184 D HA 0.395 5.351 4.640 0.526 0.000 0.224 184 D C -1.496 175.100 176.300 0.492 0.000 1.321 184 D CA -0.188 54.057 54.000 0.408 0.000 0.929 184 D CB 1.088 42.041 40.800 0.256 0.000 1.551 184 D HN 0.017 nan 8.370 nan 0.000 0.574 185 F N 1.530 121.583 119.950 0.171 0.000 2.735 185 F HA 0.274 5.100 4.527 0.499 0.000 0.304 185 F C 1.933 177.706 175.800 -0.044 0.000 1.119 185 F CA -0.357 57.739 58.000 0.161 0.000 1.280 185 F CB 1.061 40.184 39.000 0.205 0.000 0.994 185 F HN 0.560 nan 8.300 nan 0.000 0.520 186 G N 0.150 108.892 108.800 -0.096 0.000 2.503 186 G HA2 -0.298 3.978 3.960 0.526 0.000 0.221 186 G HA3 -0.298 3.978 3.960 0.526 0.000 0.221 186 G C 1.142 175.543 174.900 -0.831 0.000 1.131 186 G CA 1.133 45.915 45.100 -0.529 0.000 0.756 186 G HN 0.338 nan 8.290 nan 0.000 0.572 187 F N 1.132 120.946 119.950 -0.227 0.000 2.654 187 F HA 0.624 5.464 4.527 0.523 0.000 0.303 187 F C 1.386 177.061 175.800 -0.209 0.000 1.099 187 F CA -0.991 56.815 58.000 -0.323 0.000 1.270 187 F CB 0.135 38.913 39.000 -0.370 0.000 1.024 187 F HN 0.184 nan 8.300 nan 0.000 0.548 188 A N 1.432 124.238 122.820 -0.023 0.000 2.445 188 A HA 0.450 5.086 4.320 0.526 0.000 0.242 188 A C 0.221 177.897 177.584 0.153 0.000 1.075 188 A CA 0.006 52.080 52.037 0.062 0.000 0.777 188 A CB 0.347 19.464 19.000 0.194 0.000 1.013 188 A HN 0.313 nan 8.150 nan 0.000 0.493 189 K N 0.962 121.446 120.400 0.139 0.000 2.523 189 K HA 0.404 5.040 4.320 0.526 0.000 0.257 189 K C -0.906 175.756 176.600 0.103 0.000 0.932 189 K CA -0.627 55.753 56.287 0.156 0.000 0.812 189 K CB 1.691 34.271 32.500 0.133 0.000 1.326 189 K HN 0.764 nan 8.250 nan 0.000 0.433 190 R N 3.322 123.893 120.500 0.118 0.000 2.198 190 R HA 0.403 5.059 4.340 0.526 0.000 0.339 190 R C -1.330 174.970 176.300 -0.000 0.000 1.020 190 R CA -0.421 55.665 56.100 -0.024 0.000 0.864 190 R CB 0.643 30.800 30.300 -0.238 0.000 1.105 190 R HN 0.335 nan 8.270 nan 0.000 0.463 191 V N 2.971 122.859 119.914 -0.043 0.000 2.851 191 V HA 0.374 4.810 4.120 0.526 0.000 0.307 191 V C -0.734 175.321 176.094 -0.065 0.000 1.129 191 V CA -1.246 61.034 62.300 -0.033 0.000 0.932 191 V CB 1.978 33.772 31.823 -0.049 0.000 1.024 191 V HN 0.622 nan 8.190 nan 0.000 0.426 192 K N 2.691 123.063 120.400 -0.046 0.000 2.183 192 K HA 0.719 5.355 4.320 0.526 0.000 0.274 192 K C 0.705 177.275 176.600 -0.049 0.000 1.009 192 K CA 0.504 56.760 56.287 -0.052 0.000 0.888 192 K CB 1.606 34.085 32.500 -0.035 0.000 1.078 192 K HN 1.380 nan 8.250 nan 0.000 0.459 193 G N 2.876 111.636 108.800 -0.067 0.000 2.484 193 G HA2 -0.253 4.022 3.960 0.526 0.000 0.225 193 G HA3 -0.253 4.022 3.960 0.526 0.000 0.225 193 G C -0.723 174.102 174.900 -0.125 0.000 1.250 193 G CA -0.675 44.384 45.100 -0.068 0.000 0.926 193 G HN 0.582 nan 8.290 nan 0.000 0.581 194 R N -0.236 120.183 120.500 -0.136 0.000 2.536 194 R HA 0.702 5.357 4.340 0.526 0.000 0.279 194 R C -0.072 176.012 176.300 -0.359 0.000 1.001 194 R CA 0.153 56.062 56.100 -0.319 0.000 1.027 194 R CB 1.666 31.727 30.300 -0.397 0.000 1.096 194 R HN 0.674 nan 8.270 nan 0.000 0.502 195 T N 0.300 114.434 114.554 -0.701 0.000 2.887 195 T HA 0.601 5.267 4.350 0.526 0.000 0.292 195 T C -1.516 172.543 174.700 -1.068 0.000 1.087 195 T CA -0.569 61.175 62.100 -0.594 0.000 1.009 195 T CB 0.714 69.337 68.868 -0.408 0.000 1.203 195 T HN 0.453 nan 8.240 nan 0.000 0.518 199 C N 1.116 120.318 119.300 -0.164 0.000 3.318 199 C HA 1.048 5.823 4.460 0.526 0.000 0.322 199 C C 0.366 175.088 174.990 -0.445 0.000 1.398 199 C CA 0.171 58.943 59.018 -0.411 0.000 1.339 199 C CB 1.122 28.473 27.740 -0.649 0.000 1.668 199 C HN 1.502 nan 8.230 nan 0.000 0.462 200 G N 0.541 108.981 108.800 -0.599 0.000 2.318 200 G HA2 0.433 4.709 3.960 0.526 0.000 0.367 200 G HA3 0.433 4.709 3.960 0.526 0.000 0.367 200 G C -0.955 173.841 174.900 -0.173 0.000 1.260 200 G CA -0.066 44.834 45.100 -0.334 0.000 1.055 200 G HN 1.377 nan 8.290 nan 0.000 0.484 201 T N 2.351 116.902 114.554 -0.005 0.000 2.807 201 T HA 0.602 5.268 4.350 0.526 0.000 0.279 201 T C -1.492 173.333 174.700 0.209 0.000 0.993 201 T CA -0.691 61.471 62.100 0.102 0.000 0.970 201 T CB 2.409 71.346 68.868 0.115 0.000 0.950 201 T HN 0.274 nan 8.240 nan 0.000 0.441 202 P HA -0.133 nan 4.420 nan 0.000 0.216 202 P C 1.194 178.676 177.300 0.302 0.000 1.157 202 P CA 1.122 64.414 63.100 0.321 0.000 0.880 202 P CB 0.261 32.070 31.700 0.182 0.000 0.791 203 E N -2.229 118.140 120.200 0.282 0.000 2.209 203 E HA -0.186 4.479 4.350 0.526 0.000 0.196 203 E C 1.288 177.985 176.600 0.161 0.000 0.993 203 E CA 1.187 57.735 56.400 0.246 0.000 0.819 203 E CB -0.673 29.179 29.700 0.254 0.000 0.745 203 E HN 0.463 nan 8.360 nan 0.000 0.477 204 Y N -0.626 119.824 120.300 0.250 0.000 2.449 204 Y HA 0.238 5.107 4.550 0.530 0.000 0.254 204 Y C 0.207 176.269 175.900 0.270 0.000 1.140 204 Y CA -0.289 57.986 58.100 0.291 0.000 1.272 204 Y CB 0.459 39.051 38.460 0.221 0.000 1.114 204 Y HN -0.120 nan 8.280 nan 0.000 0.525 205 L N 1.148 122.490 121.223 0.198 0.000 2.410 205 L HA 0.273 4.928 4.340 0.526 0.000 0.273 205 L C 0.773 177.406 176.870 -0.395 0.000 1.144 205 L CA -0.645 54.142 54.840 -0.088 0.000 0.863 205 L CB 0.318 42.266 42.059 -0.184 0.000 1.140 205 L HN 0.087 nan 8.230 nan 0.000 0.463 206 A N 6.118 128.515 122.820 -0.704 0.000 2.466 206 A HA 0.231 4.867 4.320 0.526 0.000 0.238 206 A C -1.407 175.588 177.584 -0.982 0.000 1.074 206 A CA -0.960 50.244 52.037 -1.387 0.000 0.774 206 A CB -0.070 18.401 19.000 -0.883 0.000 1.015 206 A HN 0.618 nan 8.150 nan 0.000 0.498 207 P HA -0.215 nan 4.420 nan 0.000 0.216 207 P C 1.275 178.311 177.300 -0.441 0.000 1.153 207 P CA 1.697 64.419 63.100 -0.630 0.000 0.858 207 P CB 0.019 31.390 31.700 -0.548 0.000 0.789 208 E N 0.061 120.013 120.200 -0.413 0.000 2.338 208 E HA -0.134 4.531 4.350 0.526 0.000 0.197 208 E C 1.858 178.280 176.600 -0.295 0.000 1.007 208 E CA 1.000 57.232 56.400 -0.280 0.000 0.849 208 E CB -1.034 28.544 29.700 -0.204 0.000 0.774 208 E HN 0.306 nan 8.360 nan 0.000 0.506 209 I N 0.775 121.067 120.570 -0.463 0.000 2.277 209 I HA -0.158 4.328 4.170 0.526 0.000 0.243 209 I C 2.591 178.507 176.117 -0.335 0.000 1.094 209 I CA 0.685 61.698 61.300 -0.478 0.000 1.393 209 I CB -0.193 37.399 38.000 -0.681 0.000 1.078 209 I HN -0.015 nan 8.210 nan 0.000 0.417 210 I N 0.697 121.024 120.570 -0.404 0.000 2.361 210 I HA -0.266 4.219 4.170 0.526 0.000 0.251 210 I C 1.921 177.881 176.117 -0.262 0.000 1.133 210 I CA 1.454 62.500 61.300 -0.424 0.000 1.413 210 I CB -0.089 37.622 38.000 -0.482 0.000 1.073 210 I HN 0.204 nan 8.210 nan 0.000 0.424 211 L N -0.012 121.090 121.223 -0.202 0.000 2.611 211 L HA 0.121 4.777 4.340 0.526 0.000 0.229 211 L C 0.673 177.519 176.870 -0.041 0.000 1.137 211 L CA -0.069 54.703 54.840 -0.114 0.000 0.901 211 L CB -0.221 41.770 42.059 -0.113 0.000 1.098 211 L HN 0.149 nan 8.230 nan 0.000 0.456 212 S N -0.080 115.606 115.700 -0.023 0.000 3.682 212 S HA -0.212 4.573 4.470 0.526 0.000 0.354 212 S C 1.183 175.901 174.600 0.197 0.000 1.034 212 S CA 0.735 58.995 58.200 0.099 0.000 1.084 212 S CB -1.149 62.110 63.200 0.097 0.000 0.903 212 S HN 0.506 nan 8.310 nan 0.000 0.470 213 K N 0.706 121.157 120.400 0.085 0.000 2.361 213 K HA 0.311 4.947 4.320 0.526 0.000 0.194 213 K C 1.003 177.441 176.600 -0.271 0.000 1.032 213 K CA 0.605 56.912 56.287 0.033 0.000 1.048 213 K CB 0.401 32.876 32.500 -0.043 0.000 0.842 213 K HN 0.826 nan 8.250 nan 0.000 0.526 214 G N 1.717 110.064 108.800 -0.755 0.000 3.402 214 G HA2 -0.234 4.041 3.960 0.526 0.000 0.686 214 G HA3 -0.234 4.041 3.960 0.526 0.000 0.686 214 G C -0.881 173.550 174.900 -0.782 0.000 0.983 214 G CA -0.194 43.801 45.100 -1.843 0.000 0.821 214 G HN 0.301 nan 8.290 nan 0.000 0.500 215 Y N 0.695 120.569 120.300 -0.710 0.000 2.677 215 Y HA 0.865 5.730 4.550 0.524 0.000 0.334 215 Y C -0.186 175.527 175.900 -0.312 0.000 1.154 215 Y CA -0.899 56.960 58.100 -0.402 0.000 1.070 215 Y CB 1.159 39.427 38.460 -0.321 0.000 1.294 215 Y HN 1.041 nan 8.280 nan 0.000 0.475 216 N N -0.561 118.150 118.700 0.019 0.000 3.550 216 N HA 0.234 5.290 4.740 0.526 0.000 0.345 216 N C -0.154 175.336 175.510 -0.033 0.000 1.647 216 N CA -0.554 52.450 53.050 -0.076 0.000 0.737 216 N CB 0.341 38.755 38.487 -0.121 0.000 2.178 216 N HN 0.619 nan 8.380 nan 0.000 0.638 217 K N -0.994 119.297 120.400 -0.181 0.000 2.360 217 K HA 0.212 4.848 4.320 0.526 0.000 0.201 217 K C 1.593 178.052 176.600 -0.235 0.000 1.046 217 K CA 1.420 57.463 56.287 -0.406 0.000 0.945 217 K CB -0.763 31.184 32.500 -0.922 0.000 0.750 217 K HN 0.499 nan 8.250 nan 0.000 0.464 218 A N 1.721 124.547 122.820 0.010 0.000 2.032 218 A HA -0.161 4.475 4.320 0.526 0.000 0.221 218 A C 2.405 180.098 177.584 0.181 0.000 1.165 218 A CA 1.836 54.001 52.037 0.214 0.000 0.645 218 A CB -1.079 18.024 19.000 0.171 0.000 0.807 218 A HN 0.348 nan 8.150 nan 0.000 0.453 219 V N -2.150 117.787 119.914 0.039 0.000 2.594 219 V HA -0.210 4.226 4.120 0.526 0.000 0.253 219 V C 1.666 177.807 176.094 0.078 0.000 1.069 219 V CA 2.416 64.716 62.300 0.000 0.000 1.082 219 V CB -0.770 30.929 31.823 -0.207 0.000 0.680 219 V HN 0.404 nan 8.190 nan 0.000 0.469 220 D N -0.142 120.213 120.400 -0.075 0.000 2.144 220 D HA -0.111 4.845 4.640 0.526 0.000 0.200 220 D C 1.800 178.154 176.300 0.089 0.000 0.978 220 D CA 1.755 55.630 54.000 -0.209 0.000 0.833 220 D CB -0.279 39.997 40.800 -0.873 0.000 0.961 220 D HN 0.742 nan 8.370 nan 0.000 0.470 221 W N 0.456 121.953 121.300 0.329 0.000 2.453 221 W HA -0.038 4.938 4.660 0.526 0.000 0.289 221 W C 2.362 179.099 176.519 0.364 0.000 1.215 221 W CA -0.358 57.219 57.345 0.387 0.000 1.297 221 W CB -0.457 29.192 29.460 0.315 0.000 1.113 221 W HN 0.040 nan 8.180 nan 0.000 0.551 222 W N 1.716 123.232 121.300 0.360 0.000 2.335 222 W HA -0.288 4.686 4.660 0.524 0.000 0.311 222 W C 2.036 178.716 176.519 0.269 0.000 1.213 222 W CA 2.704 60.199 57.345 0.249 0.000 1.274 222 W CB -1.006 28.532 29.460 0.130 0.000 1.148 222 W HN -0.078 nan 8.180 nan 0.000 0.498 223 A N 0.979 124.145 122.820 0.577 0.000 1.978 223 A HA -0.228 4.408 4.320 0.526 0.000 0.220 223 A C 2.016 179.893 177.584 0.489 0.000 1.170 223 A CA 1.905 54.282 52.037 0.566 0.000 0.636 223 A CB -1.137 18.194 19.000 0.552 0.000 0.810 223 A HN 0.399 nan 8.150 nan 0.000 0.448 224 L N -0.041 121.471 121.223 0.482 0.000 2.093 224 L HA 0.051 4.707 4.340 0.526 0.000 0.208 224 L C 2.296 179.340 176.870 0.291 0.000 1.085 224 L CA 2.194 57.289 54.840 0.425 0.000 0.755 224 L CB -1.002 41.379 42.059 0.537 0.000 0.904 224 L HN 0.256 nan 8.230 nan 0.000 0.435 225 G N -0.708 108.204 108.800 0.187 0.000 2.440 225 G HA2 -0.213 4.063 3.960 0.526 0.000 0.218 225 G HA3 -0.213 4.063 3.960 0.526 0.000 0.218 225 G C 1.492 176.387 174.900 -0.007 0.000 1.154 225 G CA 1.153 46.266 45.100 0.021 0.000 0.767 225 G HN 0.335 nan 8.290 nan 0.000 0.552 226 V N 0.688 120.565 119.914 -0.062 0.000 2.343 226 V HA -0.145 4.290 4.120 0.526 0.000 0.247 226 V C 2.674 178.808 176.094 0.067 0.000 1.051 226 V CA 1.680 63.894 62.300 -0.142 0.000 1.036 226 V CB -0.489 31.102 31.823 -0.386 0.000 0.654 226 V HN 0.354 nan 8.190 nan 0.000 0.451 227 L N -0.156 121.262 121.223 0.324 0.000 2.056 227 L HA -0.082 4.574 4.340 0.526 0.000 0.207 227 L C 2.173 179.199 176.870 0.260 0.000 1.078 227 L CA 1.819 56.907 54.840 0.413 0.000 0.749 227 L CB -0.404 41.898 42.059 0.405 0.000 0.901 227 L HN 0.204 nan 8.230 nan 0.000 0.433 228 I N -1.667 119.020 120.570 0.195 0.000 2.226 228 I HA -0.321 4.165 4.170 0.526 0.000 0.245 228 I C 2.356 178.488 176.117 0.025 0.000 1.100 228 I CA 1.478 62.829 61.300 0.085 0.000 1.374 228 I CB -0.504 37.463 38.000 -0.054 0.000 1.057 228 I HN 0.333 nan 8.210 nan 0.000 0.413 229 Y N 1.695 121.962 120.300 -0.054 0.000 2.114 229 Y HA -0.308 4.556 4.550 0.523 0.000 0.284 229 Y C 2.597 178.499 175.900 0.003 0.000 1.143 229 Y CA 2.094 60.205 58.100 0.020 0.000 1.135 229 Y CB -0.387 38.077 38.460 0.007 0.000 0.980 229 Y HN 0.173 nan 8.280 nan 0.000 0.499 230 E N -0.433 119.950 120.200 0.304 0.000 2.077 230 E HA -0.237 4.429 4.350 0.526 0.000 0.193 230 E C 2.213 178.815 176.600 0.003 0.000 0.989 230 E CA 1.521 58.012 56.400 0.150 0.000 0.800 230 E CB -0.218 29.581 29.700 0.166 0.000 0.746 230 E HN 0.542 nan 8.360 nan 0.000 0.452 231 M N -0.131 119.488 119.600 0.032 0.000 2.159 231 M HA -0.155 4.641 4.480 0.526 0.000 0.263 231 M C 2.274 178.519 176.300 -0.092 0.000 1.063 231 M CA 1.629 56.888 55.300 -0.069 0.000 1.110 231 M CB -0.028 32.701 32.600 0.215 0.000 1.374 231 M HN 0.206 nan 8.290 nan 0.000 0.411 232 A N -0.813 121.986 122.820 -0.035 0.000 2.095 232 A HA 0.329 4.965 4.320 0.526 0.000 0.212 232 A C 2.123 179.807 177.584 0.166 0.000 1.162 232 A CA 1.085 53.105 52.037 -0.028 0.000 0.753 232 A CB -0.320 18.447 19.000 -0.389 0.000 0.840 232 A HN 0.444 nan 8.150 nan 0.000 0.468 233 A N -2.012 120.825 122.820 0.028 0.000 1.973 233 A HA 0.441 5.077 4.320 0.526 0.000 0.210 233 A C 1.890 179.323 177.584 -0.252 0.000 1.200 233 A CA 1.374 53.286 52.037 -0.209 0.000 0.707 233 A CB -0.406 18.049 19.000 -0.908 0.000 0.862 233 A HN 1.704 nan 8.150 nan 0.000 0.461 234 G N -2.431 106.232 108.800 -0.228 0.000 2.194 234 G HA2 -0.214 4.062 3.960 0.526 0.000 0.236 234 G HA3 -0.214 4.062 3.960 0.526 0.000 0.236 234 G C 0.082 174.959 174.900 -0.038 0.000 0.987 234 G CA 0.594 45.609 45.100 -0.141 0.000 0.635 234 G HN 1.558 nan 8.290 nan 0.000 0.520 235 Y N -2.065 118.233 120.300 -0.004 0.000 2.625 235 Y HA 0.797 5.663 4.550 0.528 0.000 0.338 235 Y C -3.048 172.911 175.900 0.099 0.000 1.123 235 Y CA -3.168 54.892 58.100 -0.066 0.000 1.046 235 Y CB 0.376 38.712 38.460 -0.208 0.000 1.299 235 Y HN 0.051 nan 8.280 nan 0.000 0.464 236 P HA 0.219 nan 4.420 nan 0.000 0.274 236 P C -2.111 175.130 177.300 -0.099 0.000 1.237 236 P CA -1.575 61.567 63.100 0.070 0.000 0.793 236 P CB 0.768 32.529 31.700 0.102 0.000 0.977 237 P HA -0.044 nan 4.420 nan 0.000 0.223 237 P C -0.432 176.104 177.300 -1.273 0.000 1.151 237 P CA 1.448 63.584 63.100 -1.607 0.000 0.787 237 P CB 0.030 30.412 31.700 -2.197 0.000 0.788 238 F N 0.989 120.860 119.950 -0.131 0.000 2.610 238 F HA 0.422 5.263 4.527 0.524 0.000 0.355 238 F C -0.114 175.734 175.800 0.081 0.000 1.140 238 F CA -1.357 56.610 58.000 -0.054 0.000 1.037 238 F CB 0.783 39.766 39.000 -0.028 0.000 1.287 238 F HN -0.219 nan 8.300 nan 0.000 0.457 239 F N 1.066 121.048 119.950 0.054 0.000 2.599 239 F HA 1.018 5.861 4.527 0.526 0.000 0.311 239 F C -0.871 174.933 175.800 0.006 0.000 1.076 239 F CA -1.401 56.621 58.000 0.036 0.000 0.937 239 F CB 1.676 40.698 39.000 0.036 0.000 1.282 239 F HN 0.623 nan 8.300 nan 0.000 0.460 240 A N 2.332 125.256 122.820 0.174 0.000 2.515 240 A HA 0.455 5.090 4.320 0.526 0.000 0.292 240 A C -0.821 176.820 177.584 0.095 0.000 1.065 240 A CA -0.560 51.499 52.037 0.037 0.000 0.641 240 A CB 0.650 19.615 19.000 -0.057 0.000 1.306 240 A HN 0.678 nan 8.150 nan 0.000 0.441 241 D N -0.313 120.114 120.400 0.044 0.000 2.323 241 D HA 0.213 5.169 4.640 0.526 0.000 0.209 241 D C 0.064 176.368 176.300 0.008 0.000 0.973 241 D CA 1.513 55.538 54.000 0.042 0.000 0.874 241 D CB 0.399 41.215 40.800 0.027 0.000 0.930 241 D HN 0.331 nan 8.370 nan 0.000 0.521 242 Q N -1.582 118.201 119.800 -0.028 0.000 2.389 242 Q HA 0.318 4.974 4.340 0.526 0.000 0.277 242 Q C -2.006 173.904 176.000 -0.150 0.000 1.082 242 Q CA -1.911 53.854 55.803 -0.065 0.000 0.810 242 Q CB 2.494 31.198 28.738 -0.056 0.000 1.374 242 Q HN -0.213 nan 8.270 nan 0.000 0.422 243 P HA -0.142 nan 4.420 nan 0.000 0.216 243 P C 1.135 177.923 177.300 -0.854 0.000 1.153 243 P CA 1.037 63.824 63.100 -0.522 0.000 0.858 243 P CB 0.170 31.635 31.700 -0.391 0.000 0.789 244 I N -0.807 119.504 120.570 -0.432 0.000 2.264 244 I HA -0.331 4.155 4.170 0.526 0.000 0.248 244 I C 2.012 178.021 176.117 -0.179 0.000 1.111 244 I CA 1.767 62.931 61.300 -0.226 0.000 1.382 244 I CB -0.202 37.776 38.000 -0.035 0.000 1.060 244 I HN -0.093 nan 8.210 nan 0.000 0.418 245 Q N 0.417 120.115 119.800 -0.170 0.000 2.167 245 Q HA -0.117 4.539 4.340 0.526 0.000 0.202 245 Q C 2.136 178.071 176.000 -0.109 0.000 0.970 245 Q CA 1.812 57.549 55.803 -0.109 0.000 0.855 245 Q CB -0.124 28.561 28.738 -0.088 0.000 0.911 245 Q HN 0.585 nan 8.270 nan 0.000 0.438 246 I N -0.528 119.933 120.570 -0.181 0.000 2.202 246 I HA -0.269 4.216 4.170 0.526 0.000 0.242 246 I C 1.541 177.643 176.117 -0.025 0.000 1.091 246 I CA 0.993 62.235 61.300 -0.096 0.000 1.368 246 I CB -0.315 37.617 38.000 -0.114 0.000 1.058 246 I HN 0.205 nan 8.210 nan 0.000 0.410 247 Y N 1.138 121.408 120.300 -0.050 0.000 2.224 247 Y HA -0.213 4.652 4.550 0.525 0.000 0.289 247 Y C 2.525 178.358 175.900 -0.111 0.000 1.146 247 Y CA 0.787 58.826 58.100 -0.102 0.000 1.182 247 Y CB -1.128 37.280 38.460 -0.086 0.000 0.983 247 Y HN 0.255 nan 8.280 nan 0.000 0.524 248 E N 0.142 120.380 120.200 0.063 0.000 2.106 248 E HA -0.174 4.492 4.350 0.526 0.000 0.192 248 E C 2.079 178.673 176.600 -0.011 0.000 0.984 248 E CA 1.083 57.491 56.400 0.013 0.000 0.806 248 E CB -0.048 29.651 29.700 -0.002 0.000 0.750 248 E HN 0.414 nan 8.360 nan 0.000 0.458 249 K N 0.184 120.582 120.400 -0.003 0.000 2.097 249 K HA -0.084 4.551 4.320 0.526 0.000 0.205 249 K C 2.059 178.614 176.600 -0.074 0.000 1.050 249 K CA 0.861 57.172 56.287 0.040 0.000 0.938 249 K CB -0.000 32.583 32.500 0.139 0.000 0.718 249 K HN 0.115 nan 8.250 nan 0.000 0.442 250 I N 0.797 121.190 120.570 -0.294 0.000 2.252 250 I HA -0.223 4.263 4.170 0.526 0.000 0.245 250 I C 2.079 178.001 176.117 -0.325 0.000 1.102 250 I CA 1.020 61.926 61.300 -0.656 0.000 1.385 250 I CB -0.135 37.563 38.000 -0.504 0.000 1.064 250 I HN 0.017 nan 8.210 nan 0.000 0.414 251 V N -1.944 117.853 119.914 -0.194 0.000 3.573 251 V HA -0.027 4.408 4.120 0.526 0.000 0.270 251 V C 2.284 178.338 176.094 -0.068 0.000 1.221 251 V CA 1.144 63.359 62.300 -0.140 0.000 1.163 251 V CB -0.643 31.109 31.823 -0.119 0.000 0.847 251 V HN 0.474 nan 8.190 nan 0.000 0.468 252 S N 0.777 116.453 115.700 -0.040 0.000 2.383 252 S HA 0.188 4.974 4.470 0.526 0.000 0.227 252 S C 1.980 176.592 174.600 0.020 0.000 1.026 252 S CA 1.368 59.566 58.200 -0.003 0.000 0.981 252 S CB -0.454 62.754 63.200 0.013 0.000 0.818 252 S HN 1.854 nan 8.310 nan 0.000 0.472 253 G N 0.860 109.688 108.800 0.048 0.000 2.175 253 G HA2 -0.202 4.073 3.960 0.526 0.000 0.244 253 G HA3 -0.202 4.073 3.960 0.526 0.000 0.244 253 G C -0.144 174.813 174.900 0.095 0.000 0.982 253 G CA 0.142 45.292 45.100 0.084 0.000 0.641 253 G HN 0.634 nan 8.290 nan 0.000 0.527 254 K N 0.280 120.737 120.400 0.096 0.000 2.159 254 K HA 0.697 5.333 4.320 0.526 0.000 0.266 254 K C -0.445 176.206 176.600 0.085 0.000 0.975 254 K CA -0.716 55.606 56.287 0.058 0.000 0.865 254 K CB 2.896 35.408 32.500 0.020 0.000 1.087 254 K HN 0.147 nan 8.250 nan 0.000 0.446 255 V N 2.369 122.231 119.914 -0.087 0.000 2.760 255 V HA 0.445 4.880 4.120 0.526 0.000 0.309 255 V C -0.508 175.283 176.094 -0.505 0.000 1.077 255 V CA -1.140 60.952 62.300 -0.347 0.000 0.910 255 V CB 1.909 33.420 31.823 -0.520 0.000 1.008 255 V HN 0.719 nan 8.190 nan 0.000 0.424 256 R N 2.659 122.869 120.500 -0.483 0.000 2.514 256 R HA 0.716 5.371 4.340 0.526 0.000 0.301 256 R C -1.604 174.425 176.300 -0.451 0.000 0.962 256 R CA -0.433 55.423 56.100 -0.406 0.000 0.882 256 R CB 1.860 32.046 30.300 -0.190 0.000 1.143 256 R HN 0.549 nan 8.270 nan 0.000 0.452 257 F N 1.919 121.791 119.950 -0.130 0.000 2.450 257 F HA 0.408 5.249 4.527 0.525 0.000 0.332 257 F C -1.611 173.841 175.800 -0.580 0.000 1.093 257 F CA -2.759 54.983 58.000 -0.430 0.000 1.003 257 F CB 0.618 39.403 39.000 -0.358 0.000 1.151 257 F HN 0.272 nan 8.300 nan 0.000 0.474 258 P HA 0.047 nan 4.420 nan 0.000 0.269 258 P C 0.483 177.499 177.300 -0.473 0.000 1.217 258 P CA 0.042 62.762 63.100 -0.633 0.000 0.783 258 P CB 0.536 31.623 31.700 -1.022 0.000 0.898 259 S N 0.209 115.784 115.700 -0.208 0.000 2.453 259 S HA -0.176 4.610 4.470 0.526 0.000 0.231 259 S C 1.498 176.079 174.600 -0.030 0.000 1.005 259 S CA 1.094 59.246 58.200 -0.079 0.000 0.949 259 S CB -1.256 61.942 63.200 -0.003 0.000 0.774 259 S HN 0.713 nan 8.310 nan 0.000 0.510 260 H N -0.526 118.559 119.070 0.025 0.000 2.555 260 H HA 0.333 5.203 4.556 0.525 0.000 0.269 260 H C -0.079 175.361 175.328 0.187 0.000 0.988 260 H CA -0.384 55.715 56.048 0.085 0.000 1.178 260 H CB -0.625 29.183 29.762 0.078 0.000 1.373 260 H HN 0.240 nan 8.280 nan 0.000 0.588 261 F N 3.121 122.831 119.950 -0.400 0.000 2.578 261 F HA 0.080 4.924 4.527 0.528 0.000 0.381 261 F C 1.045 176.742 175.800 -0.172 0.000 1.069 261 F CA -0.626 57.193 58.000 -0.301 0.000 1.231 261 F CB 0.171 38.917 39.000 -0.423 0.000 1.086 261 F HN 0.320 nan 8.300 nan 0.000 0.564 262 S N 1.393 117.105 115.700 0.021 0.000 2.576 262 S HA 0.066 4.852 4.470 0.526 0.000 0.272 262 S C 1.256 175.827 174.600 -0.048 0.000 1.352 262 S CA -0.171 58.037 58.200 0.013 0.000 1.021 262 S CB 0.831 64.068 63.200 0.062 0.000 0.887 262 S HN 0.679 nan 8.310 nan 0.000 0.542 263 S N 0.560 116.246 115.700 -0.023 0.000 2.423 263 S HA -0.118 4.667 4.470 0.526 0.000 0.231 263 S C 1.001 175.571 174.600 -0.050 0.000 1.014 263 S CA 1.002 59.172 58.200 -0.049 0.000 0.965 263 S CB -0.637 62.553 63.200 -0.017 0.000 0.785 263 S HN 0.760 nan 8.310 nan 0.000 0.495 264 D N 1.498 121.910 120.400 0.019 0.000 2.123 264 D HA 0.025 4.981 4.640 0.526 0.000 0.200 264 D C 1.869 178.164 176.300 -0.010 0.000 0.976 264 D CA 0.697 54.769 54.000 0.120 0.000 0.831 264 D CB -0.523 40.422 40.800 0.243 0.000 0.974 264 D HN 0.346 nan 8.370 nan 0.000 0.469 265 L N 1.469 122.530 121.223 -0.270 0.000 2.012 265 L HA -0.165 4.490 4.340 0.526 0.000 0.210 265 L C 1.846 178.291 176.870 -0.708 0.000 1.073 265 L CA 1.860 56.172 54.840 -0.880 0.000 0.748 265 L CB -0.382 41.070 42.059 -1.011 0.000 0.891 265 L HN -0.132 nan 8.230 nan 0.000 0.431 266 K N -0.712 119.339 120.400 -0.582 0.000 2.097 266 K HA -0.227 4.408 4.320 0.526 0.000 0.206 266 K C 1.855 178.115 176.600 -0.567 0.000 1.049 266 K CA 1.727 57.502 56.287 -0.854 0.000 0.933 266 K CB -0.284 31.755 32.500 -0.768 0.000 0.717 266 K HN 0.505 nan 8.250 nan 0.000 0.442 267 D N 0.908 121.131 120.400 -0.296 0.000 2.123 267 D HA -0.111 4.845 4.640 0.526 0.000 0.200 267 D C 1.886 178.048 176.300 -0.230 0.000 0.976 267 D CA 0.478 54.397 54.000 -0.135 0.000 0.831 267 D CB 0.105 40.940 40.800 0.057 0.000 0.974 267 D HN 0.012 nan 8.370 nan 0.000 0.469 268 L N 0.299 121.275 121.223 -0.413 0.000 1.990 268 L HA -0.198 4.458 4.340 0.526 0.000 0.213 268 L C 2.269 178.872 176.870 -0.446 0.000 1.072 268 L CA 1.356 55.769 54.840 -0.712 0.000 0.755 268 L CB -0.364 41.237 42.059 -0.764 0.000 0.889 268 L HN 0.276 nan 8.230 nan 0.000 0.432 269 L N -0.907 120.092 121.223 -0.374 0.000 2.141 269 L HA -0.218 4.437 4.340 0.526 0.000 0.209 269 L C 2.674 179.513 176.870 -0.052 0.000 1.094 269 L CA 0.924 55.661 54.840 -0.171 0.000 0.763 269 L CB -0.442 41.593 42.059 -0.039 0.000 0.908 269 L HN 0.234 nan 8.230 nan 0.000 0.437 270 R N 0.420 120.886 120.500 -0.057 0.000 2.115 270 R HA -0.110 4.545 4.340 0.526 0.000 0.230 270 R C 1.890 178.130 176.300 -0.099 0.000 1.111 270 R CA 1.465 57.579 56.100 0.023 0.000 0.976 270 R CB -0.122 30.196 30.300 0.029 0.000 0.870 270 R HN 0.413 nan 8.270 nan 0.000 0.445 271 N N -0.857 117.669 118.700 -0.290 0.000 2.409 271 N HA -0.024 5.031 4.740 0.526 0.000 0.179 271 N C 1.084 176.457 175.510 -0.229 0.000 1.032 271 N CA 0.618 53.382 53.050 -0.477 0.000 0.898 271 N CB 0.229 37.889 38.487 -1.379 0.000 0.971 271 N HN 0.148 nan 8.380 nan 0.000 0.441 272 L N -0.176 120.967 121.223 -0.134 0.000 2.316 272 L HA 0.157 4.812 4.340 0.526 0.000 0.207 272 L C 0.544 177.396 176.870 -0.030 0.000 1.070 272 L CA 0.348 55.205 54.840 0.028 0.000 0.820 272 L CB 0.094 42.185 42.059 0.053 0.000 0.992 272 L HN 0.100 nan 8.230 nan 0.000 0.466 273 L N 1.441 122.541 121.223 -0.205 0.000 2.873 273 L HA 0.129 4.785 4.340 0.526 0.000 0.236 273 L C -0.039 176.825 176.870 -0.010 0.000 1.375 273 L CA -0.200 54.328 54.840 -0.520 0.000 1.239 273 L CB -0.428 41.329 42.059 -0.504 0.000 1.603 273 L HN 0.162 nan 8.230 nan 0.000 0.430 274 Q N 0.042 119.983 119.800 0.235 0.000 2.368 274 Q HA 0.189 4.844 4.340 0.526 0.000 0.256 274 Q C 0.563 176.790 176.000 0.378 0.000 0.980 274 Q CA -0.163 55.797 55.803 0.261 0.000 0.887 274 Q CB 1.765 30.600 28.738 0.163 0.000 1.221 274 Q HN 0.196 nan 8.270 nan 0.000 0.458 275 V N 2.518 122.622 119.914 0.317 0.000 2.469 275 V HA -0.139 4.296 4.120 0.526 0.000 0.251 275 V C 0.709 176.857 176.094 0.089 0.000 1.064 275 V CA 1.747 64.146 62.300 0.165 0.000 1.066 275 V CB -0.392 31.481 31.823 0.084 0.000 0.667 275 V HN 0.772 nan 8.190 nan 0.000 0.461 276 D N 0.172 120.634 120.400 0.103 0.000 2.338 276 D HA 0.105 5.061 4.640 0.526 0.000 0.255 276 D C 0.995 177.348 176.300 0.087 0.000 1.237 276 D CA 0.194 54.239 54.000 0.074 0.000 0.883 276 D CB 1.071 41.913 40.800 0.070 0.000 1.087 276 D HN 0.166 nan 8.370 nan 0.000 0.485 277 L N 2.882 124.142 121.223 0.062 0.000 2.362 277 L HA -0.147 4.509 4.340 0.526 0.000 0.219 277 L C 2.299 179.212 176.870 0.072 0.000 1.134 277 L CA 1.252 56.134 54.840 0.069 0.000 0.807 277 L CB -0.310 41.769 42.059 0.034 0.000 0.927 277 L HN 0.505 nan 8.230 nan 0.000 0.447 278 T N -4.347 110.244 114.554 0.062 0.000 3.085 278 T HA -0.070 4.595 4.350 0.526 0.000 0.263 278 T C 1.579 176.327 174.700 0.080 0.000 1.127 278 T CA 0.545 62.680 62.100 0.059 0.000 1.103 278 T CB 0.069 68.964 68.868 0.045 0.000 0.921 278 T HN 0.269 nan 8.240 nan 0.000 0.510 279 K N -0.085 120.376 120.400 0.103 0.000 2.402 279 K HA 0.267 4.902 4.320 0.526 0.000 0.203 279 K C 0.835 177.549 176.600 0.190 0.000 1.077 279 K CA -0.430 55.937 56.287 0.135 0.000 1.051 279 K CB 0.669 33.236 32.500 0.110 0.000 0.907 279 K HN 0.160 nan 8.250 nan 0.000 0.554 280 R N 1.642 122.253 120.500 0.185 0.000 2.421 280 R HA 0.036 4.691 4.340 0.526 0.000 0.305 280 R C -0.680 175.797 176.300 0.295 0.000 1.039 280 R CA -0.297 55.944 56.100 0.235 0.000 1.003 280 R CB 0.147 30.598 30.300 0.251 0.000 0.959 280 R HN -0.202 nan 8.270 nan 0.000 0.427 281 F N 3.105 123.071 119.950 0.026 0.000 2.642 281 F HA 0.038 4.879 4.527 0.523 0.000 0.371 281 F C 1.805 177.460 175.800 -0.242 0.000 1.120 281 F CA 1.690 59.645 58.000 -0.075 0.000 1.331 281 F CB 0.554 39.518 39.000 -0.061 0.000 1.044 281 F HN 0.901 nan 8.300 nan 0.000 0.594 282 G N 2.717 111.289 108.800 -0.379 0.000 2.299 282 G HA2 -0.384 3.891 3.960 0.526 0.000 0.237 282 G HA3 -0.384 3.891 3.960 0.526 0.000 0.237 282 G C 0.971 175.731 174.900 -0.234 0.000 1.027 282 G CA 0.450 45.078 45.100 -0.787 0.000 0.619 282 G HN 0.645 nan 8.290 nan 0.000 0.513 283 N N 0.262 118.941 118.700 -0.034 0.000 2.214 283 N HA 0.442 5.498 4.740 0.526 0.000 0.214 283 N C 0.820 176.339 175.510 0.016 0.000 1.132 283 N CA -0.028 53.052 53.050 0.051 0.000 0.856 283 N CB 0.013 38.570 38.487 0.117 0.000 1.020 283 N HN 0.557 nan 8.380 nan 0.000 0.509 284 L N 0.039 121.242 121.223 -0.033 0.000 2.492 284 L HA 0.346 5.002 4.340 0.526 0.000 0.263 284 L C 1.796 178.632 176.870 -0.056 0.000 1.062 284 L CA -0.710 54.110 54.840 -0.034 0.000 0.817 284 L CB 0.616 42.644 42.059 -0.052 0.000 1.441 284 L HN 0.028 nan 8.230 nan 0.000 0.493 285 K N -0.383 119.987 120.400 -0.049 0.000 2.211 285 K HA -0.119 4.517 4.320 0.526 0.000 0.203 285 K C 1.009 177.567 176.600 -0.070 0.000 1.050 285 K CA 1.928 58.187 56.287 -0.047 0.000 0.945 285 K CB -0.124 32.357 32.500 -0.032 0.000 0.732 285 K HN 0.493 nan 8.250 nan 0.000 0.451 286 N N 0.205 118.842 118.700 -0.106 0.000 2.463 286 N HA 0.072 5.127 4.740 0.526 0.000 0.181 286 N C 0.705 176.118 175.510 -0.161 0.000 1.078 286 N CA 0.814 53.785 53.050 -0.132 0.000 0.902 286 N CB 0.660 39.049 38.487 -0.163 0.000 0.970 286 N HN 0.515 nan 8.380 nan 0.000 0.451 287 G N 0.246 108.946 108.800 -0.165 0.000 2.561 287 G HA2 -0.374 3.902 3.960 0.526 0.000 0.289 287 G HA3 -0.374 3.902 3.960 0.526 0.000 0.289 287 G C 0.811 175.536 174.900 -0.292 0.000 1.169 287 G CA 0.225 45.226 45.100 -0.166 0.000 0.980 287 G HN 0.235 nan 8.290 nan 0.000 0.550 288 V N 1.754 121.515 119.914 -0.255 0.000 3.141 288 V HA -0.002 4.434 4.120 0.526 0.000 0.265 288 V C 2.254 178.120 176.094 -0.381 0.000 1.126 288 V CA 2.707 64.779 62.300 -0.380 0.000 1.141 288 V CB -0.821 30.897 31.823 -0.176 0.000 0.743 288 V HN 0.599 nan 8.190 nan 0.000 0.492 289 N N -0.109 118.408 118.700 -0.304 0.000 2.396 289 N HA -0.108 4.947 4.740 0.526 0.000 0.180 289 N C 1.230 176.569 175.510 -0.284 0.000 1.028 289 N CA 1.044 53.929 53.050 -0.276 0.000 0.893 289 N CB -0.046 38.322 38.487 -0.198 0.000 0.967 289 N HN 0.467 nan 8.380 nan 0.000 0.440 290 D N 0.776 120.926 120.400 -0.417 0.000 2.218 290 D HA -0.086 4.870 4.640 0.526 0.000 0.204 290 D C 1.735 177.781 176.300 -0.423 0.000 0.976 290 D CA 0.849 54.463 54.000 -0.643 0.000 0.853 290 D CB 0.106 40.126 40.800 -1.300 0.000 0.939 290 D HN 0.386 nan 8.370 nan 0.000 0.481 291 I N 0.687 121.092 120.570 -0.276 0.000 2.296 291 I HA -0.134 4.352 4.170 0.526 0.000 0.242 291 I C 2.280 178.466 176.117 0.115 0.000 1.087 291 I CA 0.596 61.927 61.300 0.051 0.000 1.393 291 I CB -0.042 37.902 38.000 -0.093 0.000 1.093 291 I HN -0.211 nan 8.210 nan 0.000 0.421 292 K N 0.877 121.141 120.400 -0.227 0.000 2.211 292 K HA -0.130 4.506 4.320 0.526 0.000 0.204 292 K C 1.132 177.848 176.600 0.193 0.000 1.047 292 K CA 1.130 57.208 56.287 -0.348 0.000 0.935 292 K CB -0.280 31.601 32.500 -1.032 0.000 0.728 292 K HN 0.320 nan 8.250 nan 0.000 0.452 293 N N 0.025 118.807 118.700 0.137 0.000 2.280 293 N HA -0.063 4.992 4.740 0.526 0.000 0.192 293 N C 0.274 175.948 175.510 0.274 0.000 1.109 293 N CA 0.151 53.314 53.050 0.189 0.000 0.855 293 N CB -0.012 38.509 38.487 0.057 0.000 0.974 293 N HN 0.251 nan 8.380 nan 0.000 0.482 294 H N 1.706 120.971 119.070 0.325 0.000 2.852 294 H HA 0.035 4.907 4.556 0.526 0.000 0.362 294 H C 0.733 176.260 175.328 0.331 0.000 1.122 294 H CA 0.823 57.093 56.048 0.370 0.000 1.419 294 H CB 1.195 31.262 29.762 0.508 0.000 1.401 294 H HN -0.076 nan 8.280 nan 0.000 0.609 295 K N 2.892 123.182 120.400 -0.184 0.000 2.057 295 K HA -0.195 4.440 4.320 0.526 0.000 0.207 295 K C 1.982 178.705 176.600 0.204 0.000 1.049 295 K CA 1.564 57.851 56.287 0.000 0.000 0.931 295 K CB -0.171 32.252 32.500 -0.127 0.000 0.714 295 K HN 0.596 nan 8.250 nan 0.000 0.440 296 W N 0.448 121.892 121.300 0.241 0.000 2.321 296 W HA -0.176 4.796 4.660 0.520 0.000 0.285 296 W C 0.717 177.148 176.519 -0.147 0.000 1.213 296 W CA 1.387 58.731 57.345 -0.001 0.000 1.205 296 W CB -0.068 29.308 29.460 -0.140 0.000 1.134 296 W HN -0.031 nan 8.180 nan 0.000 0.549 297 F N -0.334 119.759 119.950 0.237 0.000 2.645 297 F HA 0.297 5.138 4.527 0.524 0.000 0.300 297 F C 1.968 177.768 175.800 -0.001 0.000 1.115 297 F CA 0.384 58.419 58.000 0.059 0.000 1.355 297 F CB -0.927 38.295 39.000 0.371 0.000 1.026 297 F HN -0.079 nan 8.300 nan 0.000 0.536 298 A N -0.102 122.786 122.820 0.115 0.000 1.972 298 A HA -0.175 4.461 4.320 0.526 0.000 0.219 298 A C 2.295 179.877 177.584 -0.002 0.000 1.169 298 A CA 2.186 54.269 52.037 0.077 0.000 0.635 298 A CB -1.073 17.951 19.000 0.040 0.000 0.810 298 A HN 0.371 nan 8.150 nan 0.000 0.446 299 T N -3.299 111.204 114.554 -0.084 0.000 3.088 299 T HA 0.071 4.736 4.350 0.526 0.000 0.259 299 T C 0.711 175.309 174.700 -0.169 0.000 1.122 299 T CA 0.822 62.850 62.100 -0.121 0.000 1.095 299 T CB -0.613 68.164 68.868 -0.151 0.000 0.930 299 T HN 0.206 nan 8.240 nan 0.000 0.508 300 T N 3.720 118.133 114.554 -0.234 0.000 2.799 300 T HA 0.171 4.836 4.350 0.526 0.000 0.296 300 T C -0.355 174.047 174.700 -0.497 0.000 0.947 300 T CA -0.275 61.559 62.100 -0.443 0.000 1.141 300 T CB 0.638 69.050 68.868 -0.761 0.000 0.891 300 T HN 0.217 nan 8.240 nan 0.000 0.533 301 D N 2.468 122.668 120.400 -0.332 0.000 2.411 301 D HA 0.141 5.096 4.640 0.526 0.000 0.225 301 D C 0.343 176.543 176.300 -0.166 0.000 1.156 301 D CA -0.752 53.140 54.000 -0.180 0.000 0.874 301 D CB 0.332 41.093 40.800 -0.066 0.000 1.034 301 D HN 0.594 nan 8.370 nan 0.000 0.502 302 W N 3.487 124.806 121.300 0.031 0.000 2.363 302 W HA -0.145 4.822 4.660 0.511 0.000 0.296 302 W C 2.100 178.660 176.519 0.068 0.000 1.212 302 W CA -0.061 57.303 57.345 0.033 0.000 1.260 302 W CB -0.106 29.350 29.460 -0.007 0.000 1.131 302 W HN 0.439 nan 8.180 nan 0.000 0.530 303 I N 0.233 120.948 120.570 0.242 0.000 2.252 303 I HA -0.211 4.274 4.170 0.526 0.000 0.245 303 I C 2.482 178.708 176.117 0.182 0.000 1.102 303 I CA 1.646 63.053 61.300 0.177 0.000 1.385 303 I CB -1.803 36.258 38.000 0.103 0.000 1.064 303 I HN -0.012 nan 8.210 nan 0.000 0.414 304 A N 1.065 123.959 122.820 0.124 0.000 1.972 304 A HA -0.162 4.473 4.320 0.526 0.000 0.219 304 A C 2.207 179.883 177.584 0.153 0.000 1.169 304 A CA 1.142 53.242 52.037 0.104 0.000 0.635 304 A CB -0.476 18.559 19.000 0.059 0.000 0.810 304 A HN 0.266 nan 8.150 nan 0.000 0.446 305 I N -1.604 119.074 120.570 0.179 0.000 2.163 305 I HA -0.219 4.266 4.170 0.526 0.000 0.240 305 I C 2.390 178.728 176.117 0.368 0.000 1.081 305 I CA 1.610 63.066 61.300 0.261 0.000 1.353 305 I CB -1.572 36.508 38.000 0.134 0.000 1.054 305 I HN 0.574 nan 8.210 nan 0.000 0.407 306 Y N 2.219 122.657 120.300 0.230 0.000 2.151 306 Y HA -0.284 4.594 4.550 0.546 0.000 0.284 306 Y C 2.552 178.407 175.900 -0.075 0.000 1.166 306 Y CA 1.917 60.075 58.100 0.097 0.000 1.163 306 Y CB -0.289 38.156 38.460 -0.024 0.000 0.974 306 Y HN 0.292 nan 8.280 nan 0.000 0.511 307 Q N 0.053 119.830 119.800 -0.039 0.000 2.451 307 Q HA 0.057 4.713 4.340 0.526 0.000 0.206 307 Q C -0.022 175.856 176.000 -0.204 0.000 0.947 307 Q CA 0.597 56.312 55.803 -0.148 0.000 0.937 307 Q CB 0.185 28.935 28.738 0.020 0.000 1.025 307 Q HN 0.455 nan 8.270 nan 0.000 0.511 308 R N -0.459 119.933 120.500 -0.180 0.000 3.532 308 R HA -0.188 4.468 4.340 0.526 0.000 0.284 308 R C 0.282 176.528 176.300 -0.090 0.000 1.140 308 R CA 0.653 56.524 56.100 -0.381 0.000 0.768 308 R CB -1.742 28.148 30.300 -0.684 0.000 1.252 308 R HN 0.150 nan 8.270 nan 0.000 0.454 309 K N 0.158 120.594 120.400 0.060 0.000 2.361 309 K HA 0.138 4.773 4.320 0.526 0.000 0.194 309 K C 0.575 177.240 176.600 0.110 0.000 1.032 309 K CA 0.323 56.647 56.287 0.062 0.000 1.048 309 K CB 0.779 33.299 32.500 0.033 0.000 0.842 309 K HN -0.024 nan 8.250 nan 0.000 0.526 310 V N 2.632 122.677 119.914 0.217 0.000 2.686 310 V HA 0.007 4.443 4.120 0.526 0.000 0.295 310 V C 0.334 176.488 176.094 0.099 0.000 1.055 310 V CA -0.452 61.935 62.300 0.145 0.000 1.050 310 V CB 1.140 33.074 31.823 0.185 0.000 0.984 310 V HN 0.227 nan 8.190 nan 0.000 0.482 311 E N 3.246 123.387 120.200 -0.098 0.000 2.289 311 E HA 0.504 5.170 4.350 0.526 0.000 0.278 311 E C -0.028 176.282 176.600 -0.483 0.000 1.032 311 E CA -0.591 55.698 56.400 -0.186 0.000 0.854 311 E CB 1.172 30.769 29.700 -0.173 0.000 1.046 311 E HN 0.861 nan 8.360 nan 0.000 0.409 312 A N 5.521 128.036 122.820 -0.510 0.000 2.371 312 A HA 0.258 4.894 4.320 0.526 0.000 0.257 312 A C -1.553 175.569 177.584 -0.770 0.000 1.089 312 A CA -1.163 50.312 52.037 -0.937 0.000 0.794 312 A CB 0.243 18.940 19.000 -0.504 0.000 1.029 312 A HN 0.757 nan 8.150 nan 0.000 0.488 313 P HA 0.020 nan 4.420 nan 0.000 0.225 313 P C -0.209 176.866 177.300 -0.376 0.000 1.156 313 P CA 1.027 63.709 63.100 -0.698 0.000 0.787 313 P CB 0.077 31.165 31.700 -1.019 0.000 0.802 314 F N 0.430 120.074 119.950 -0.509 0.000 2.730 314 F HA 0.474 5.311 4.527 0.517 0.000 0.335 314 F C -1.593 174.092 175.800 -0.192 0.000 1.212 314 F CA -1.469 56.364 58.000 -0.280 0.000 1.016 314 F CB 0.840 39.717 39.000 -0.205 0.000 1.290 314 F HN -0.413 nan 8.300 nan 0.000 0.495 315 I N 8.425 128.543 120.570 -0.754 0.000 2.330 315 I HA 0.394 4.879 4.170 0.526 0.000 0.289 315 I C -2.003 173.591 176.117 -0.870 0.000 1.001 315 I CA -2.035 58.878 61.300 -0.646 0.000 1.193 315 I CB 1.029 38.839 38.000 -0.317 0.000 1.345 315 I HN 0.376 nan 8.210 nan 0.000 0.461 316 P HA 0.074 nan 4.420 nan 0.000 0.268 316 P C -0.890 176.293 177.300 -0.195 0.000 1.204 316 P CA -0.520 62.276 63.100 -0.506 0.000 0.768 316 P CB 0.302 31.858 31.700 -0.240 0.000 0.842 317 K N 3.273 123.617 120.400 -0.093 0.000 2.416 317 K HA 0.144 4.780 4.320 0.526 0.000 0.283 317 K C -0.279 176.358 176.600 0.061 0.000 1.037 317 K CA -0.295 55.989 56.287 -0.005 0.000 0.995 317 K CB -0.008 32.498 32.500 0.009 0.000 0.938 317 K HN 0.277 nan 8.250 nan 0.000 0.475 318 F N 3.077 122.996 119.950 -0.052 0.000 2.495 318 F HA 0.071 4.911 4.527 0.521 0.000 0.365 318 F C 0.500 176.294 175.800 -0.011 0.000 1.090 318 F CA 0.193 58.174 58.000 -0.031 0.000 1.235 318 F CB 0.741 39.722 39.000 -0.032 0.000 1.119 318 F HN 0.605 nan 8.300 nan 0.000 0.562 319 K N 3.934 123.962 120.400 -0.621 0.000 2.533 319 K HA 0.449 5.085 4.320 0.526 0.000 0.202 319 K C -0.229 176.039 176.600 -0.554 0.000 1.096 319 K CA 0.067 56.102 56.287 -0.420 0.000 1.056 319 K CB 0.823 33.204 32.500 -0.198 0.000 0.890 319 K HN 0.865 nan 8.250 nan 0.000 0.552 320 G N 2.013 110.126 108.800 -1.145 0.000 2.402 320 G HA2 -0.086 4.189 3.960 0.526 0.000 0.666 320 G HA3 -0.086 4.189 3.960 0.526 0.000 0.666 320 G C -2.791 171.765 174.900 -0.573 0.000 1.402 320 G CA -0.946 43.746 45.100 -0.680 0.000 0.920 320 G HN -0.183 nan 8.290 nan 0.000 0.651 321 P HA 0.118 nan 4.420 nan 0.000 0.227 321 P C 1.331 178.513 177.300 -0.198 0.000 1.161 321 P CA 1.625 64.731 63.100 0.010 0.000 0.788 321 P CB 0.356 32.143 31.700 0.146 0.000 0.822 322 G N -0.353 108.181 108.800 -0.443 0.000 3.575 322 G HA2 0.005 4.280 3.960 0.526 0.000 0.273 322 G HA3 0.005 4.280 3.960 0.526 0.000 0.273 322 G C -0.016 174.821 174.900 -0.104 0.000 1.053 322 G CA -0.106 44.665 45.100 -0.548 0.000 0.803 322 G HN 0.190 nan 8.290 nan 0.000 0.528 323 D N 0.826 121.209 120.400 -0.029 0.000 2.382 323 D HA 0.133 5.088 4.640 0.526 0.000 0.245 323 D C 0.786 177.206 176.300 0.200 0.000 1.120 323 D CA 0.415 54.430 54.000 0.026 0.000 0.890 323 D CB 1.400 42.154 40.800 -0.078 0.000 1.201 323 D HN 0.082 nan 8.370 nan 0.000 0.433 324 T N -0.798 113.878 114.554 0.204 0.000 3.252 324 T HA 0.058 4.723 4.350 0.526 0.000 0.286 324 T C 1.348 176.205 174.700 0.263 0.000 1.013 324 T CA -0.050 62.266 62.100 0.361 0.000 0.914 324 T CB -0.216 68.841 68.868 0.315 0.000 1.131 324 T HN 0.269 nan 8.240 nan 0.000 0.529 325 S N 1.474 117.248 115.700 0.122 0.000 2.515 325 S HA -0.001 4.785 4.470 0.526 0.000 0.231 325 S C 1.434 176.034 174.600 -0.001 0.000 0.987 325 S CA 0.083 58.320 58.200 0.062 0.000 0.936 325 S CB -0.494 62.724 63.200 0.031 0.000 0.766 325 S HN 0.455 nan 8.310 nan 0.000 0.528 326 N N 0.524 119.154 118.700 -0.115 0.000 2.336 326 N HA 0.283 5.339 4.740 0.526 0.000 0.189 326 N C -0.909 174.257 175.510 -0.574 0.000 1.113 326 N CA 0.257 53.108 53.050 -0.333 0.000 0.858 326 N CB 0.030 38.273 38.487 -0.406 0.000 0.970 326 N HN 0.403 nan 8.380 nan 0.000 0.471 327 F N 0.527 120.563 119.950 0.143 0.000 2.556 327 F HA 0.365 5.201 4.527 0.515 0.000 0.327 327 F C 0.844 176.726 175.800 0.136 0.000 1.059 327 F CA -1.214 56.892 58.000 0.178 0.000 0.953 327 F CB 0.879 40.026 39.000 0.245 0.000 1.227 327 F HN -0.267 nan 8.300 nan 0.000 0.478 328 D N 0.122 120.711 120.400 0.315 0.000 2.411 328 D HA 0.162 5.117 4.640 0.526 0.000 0.251 328 D C -0.795 175.505 176.300 0.000 0.000 1.201 328 D CA -0.060 53.963 54.000 0.039 0.000 0.996 328 D CB 0.597 41.287 40.800 -0.183 0.000 1.101 328 D HN 0.349 nan 8.370 nan 0.000 0.504 329 D N -0.175 120.137 120.400 -0.147 0.000 2.175 329 D HA 0.307 5.262 4.640 0.526 0.000 0.248 329 D C -0.484 175.643 176.300 -0.288 0.000 1.047 329 D CA -0.004 53.954 54.000 -0.070 0.000 0.883 329 D CB 0.875 41.666 40.800 -0.015 0.000 1.180 329 D HN 0.228 nan 8.370 nan 0.000 0.438 330 Y N -0.224 120.108 120.300 0.052 0.000 2.570 330 Y HA 0.208 5.073 4.550 0.525 0.000 0.345 330 Y C 0.603 176.521 175.900 0.030 0.000 1.014 330 Y CA -1.098 57.025 58.100 0.037 0.000 1.063 330 Y CB 1.357 39.836 38.460 0.032 0.000 1.272 330 Y HN 0.222 nan 8.280 nan 0.000 0.477 331 E N 1.873 122.181 120.200 0.180 0.000 2.316 331 E HA 0.091 4.757 4.350 0.526 0.000 0.275 331 E C -0.864 175.795 176.600 0.098 0.000 1.029 331 E CA -0.492 55.971 56.400 0.105 0.000 0.871 331 E CB 0.620 30.365 29.700 0.075 0.000 1.022 331 E HN 0.418 nan 8.360 nan 0.000 0.418 332 E N 3.318 123.563 120.200 0.074 0.000 2.331 332 E HA 0.029 4.694 4.350 0.526 0.000 0.272 332 E C 0.016 176.642 176.600 0.042 0.000 1.036 332 E CA 0.159 56.593 56.400 0.057 0.000 0.864 332 E CB 1.578 31.309 29.700 0.052 0.000 1.035 332 E HN 0.686 nan 8.360 nan 0.000 0.408 333 E N 1.157 121.377 120.200 0.033 0.000 2.536 333 E HA -0.000 4.665 4.350 0.526 0.000 0.220 333 E C -0.842 175.772 176.600 0.023 0.000 0.876 333 E CA -0.047 56.368 56.400 0.026 0.000 1.190 333 E CB 0.609 30.320 29.700 0.019 0.000 1.191 333 E HN 0.440 nan 8.360 nan 0.000 0.557 334 E N 0.303 120.518 120.200 0.026 0.000 7.683 334 E HA -0.143 4.522 4.350 0.526 0.000 0.459 334 E C -1.401 175.217 176.600 0.030 0.000 0.466 334 E CA 0.504 56.922 56.400 0.029 0.000 0.834 334 E CB -0.460 29.256 29.700 0.026 0.000 0.971 334 E HN 0.287 nan 8.360 nan 0.000 0.262 335 I N 4.077 124.672 120.570 0.043 0.000 2.315 335 I HA 0.316 4.801 4.170 0.526 0.000 0.291 335 I C 0.897 177.044 176.117 0.051 0.000 1.006 335 I CA -0.472 60.862 61.300 0.056 0.000 1.265 335 I CB 1.196 39.256 38.000 0.100 0.000 1.387 335 I HN 0.208 nan 8.210 nan 0.000 0.475 336 R N 6.060 126.582 120.500 0.037 0.000 2.295 336 R HA 0.663 5.319 4.340 0.526 0.000 0.324 336 R C -1.000 175.321 176.300 0.035 0.000 0.968 336 R CA -0.443 55.676 56.100 0.032 0.000 0.837 336 R CB 1.543 31.854 30.300 0.019 0.000 1.133 336 R HN 0.460 nan 8.270 nan 0.000 0.450 340 N N 3.616 122.328 118.700 0.019 0.000 2.400 340 N HA 0.269 5.325 4.740 0.526 0.000 0.288 340 N C -0.772 174.749 175.510 0.019 0.000 1.024 340 N CA -0.293 52.769 53.050 0.018 0.000 0.894 340 N CB 2.273 40.769 38.487 0.015 0.000 1.173 340 N HN 0.303 nan 8.380 nan 0.000 0.487 341 E N 1.957 122.171 120.200 0.023 0.000 2.417 341 E HA -0.044 4.622 4.350 0.526 0.000 0.261 341 E C -0.615 176.000 176.600 0.025 0.000 1.000 341 E CA 0.057 56.473 56.400 0.026 0.000 0.919 341 E CB 0.407 30.127 29.700 0.033 0.000 0.955 341 E HN 0.142 nan 8.360 nan 0.000 0.455 342 K N 3.232 123.645 120.400 0.022 0.000 2.159 342 K HA 0.239 4.875 4.320 0.526 0.000 0.266 342 K C -0.158 176.484 176.600 0.071 0.000 0.975 342 K CA -0.654 55.651 56.287 0.031 0.000 0.865 342 K CB 1.365 33.873 32.500 0.012 0.000 1.087 342 K HN 0.759 nan 8.250 nan 0.000 0.446 343 C N 1.823 121.176 119.300 0.088 0.000 4.350 343 C HA -0.126 4.650 4.460 0.526 0.000 0.302 343 C C 1.885 176.973 174.990 0.164 0.000 1.390 343 C CA 0.584 59.686 59.018 0.141 0.000 2.016 343 C CB -2.397 25.522 27.740 0.298 0.000 1.271 343 C HN 1.075 nan 8.230 nan 0.000 0.760 344 G N 0.466 109.320 108.800 0.090 0.000 2.433 344 G HA2 -0.199 4.076 3.960 0.526 0.000 0.216 344 G HA3 -0.199 4.076 3.960 0.526 0.000 0.216 344 G C 1.415 176.350 174.900 0.059 0.000 1.186 344 G CA 1.326 46.477 45.100 0.085 0.000 0.779 344 G HN 0.645 nan 8.290 nan 0.000 0.543 345 K N 0.296 120.701 120.400 0.009 0.000 2.057 345 K HA -0.014 4.621 4.320 0.526 0.000 0.207 345 K C 2.501 179.045 176.600 -0.094 0.000 1.049 345 K CA 1.338 57.608 56.287 -0.029 0.000 0.931 345 K CB -0.091 32.385 32.500 -0.039 0.000 0.714 345 K HN 0.269 nan 8.250 nan 0.000 0.440 346 E N -0.563 119.525 120.200 -0.187 0.000 2.085 346 E HA -0.142 4.524 4.350 0.526 0.000 0.194 346 E C 0.673 176.905 176.600 -0.613 0.000 0.994 346 E CA 1.217 57.334 56.400 -0.471 0.000 0.801 346 E CB 0.011 29.299 29.700 -0.686 0.000 0.743 346 E HN 0.239 nan 8.360 nan 0.000 0.453 347 F N -0.233 119.704 119.950 -0.021 0.000 2.708 347 F HA 0.194 5.036 4.527 0.525 0.000 0.300 347 F C 1.721 177.551 175.800 0.049 0.000 1.118 347 F CA -0.078 57.921 58.000 -0.001 0.000 1.307 347 F CB 0.005 38.953 39.000 -0.087 0.000 0.986 347 F HN -0.062 nan 8.300 nan 0.000 0.522 348 S N 0.373 116.141 115.700 0.113 0.000 2.402 348 S HA -0.295 4.491 4.470 0.526 0.000 0.233 348 S C 1.769 176.433 174.600 0.106 0.000 1.030 348 S CA 1.752 60.010 58.200 0.097 0.000 1.003 348 S CB -0.627 62.596 63.200 0.039 0.000 0.813 348 S HN 0.705 nan 8.310 nan 0.000 0.477 349 E N -0.237 120.019 120.200 0.094 0.000 2.435 349 E HA 0.105 4.771 4.350 0.526 0.000 0.195 349 E C 0.716 177.379 176.600 0.105 0.000 1.029 349 E CA -0.387 56.048 56.400 0.058 0.000 0.865 349 E CB -0.329 29.366 29.700 -0.009 0.000 0.833 349 E HN 0.569 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.981 119.950 0.052 0.000 2.286 350 F HA 0.000 4.842 4.527 0.526 0.000 0.279 350 F CA 0.000 58.029 58.000 0.047 0.000 1.383 350 F CB 0.000 39.047 39.000 0.079 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574