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 3lyf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDNYQELAIQ FAAQAXXXXE IEQWVREFAY QGFDARRVIE LLKQYGGADW DATA SEQUENCE EKDAKKMIVL ALTRGNKPRR MMMKMSKEGK ATVEALINKY KLKEGNPSRD DATA SEQUENCE ELTLSRVAAA LAGRTCQALV VLSEWLPVTG TTMDGLSPAY PRHMMHPSFA DATA SEQUENCE GMVDPSLPGD YLRAILDAHS LYLLQFSRVI NPNLRGRTKE EVAATFTQPM DATA SEQUENCE NAAVNSNFIS HEKRREFLKA FGLVDSNGKP SAAVMAAAQA YKTAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 D N 1.464 121.884 120.400 0.033 0.000 2.443 2 D HA 0.028 4.670 4.640 0.004 0.000 0.239 2 D C 0.135 176.435 176.300 -0.000 0.000 1.136 2 D CA 0.470 54.490 54.000 0.033 0.000 0.879 2 D CB 1.018 41.867 40.800 0.081 0.000 1.195 2 D HN 0.824 nan 8.370 nan 0.000 0.443 3 N N 2.782 121.447 118.700 -0.057 0.000 2.289 3 N HA -0.214 4.528 4.740 0.004 0.000 0.184 3 N C 1.314 176.730 175.510 -0.157 0.000 1.016 3 N CA 0.854 53.823 53.050 -0.134 0.000 0.872 3 N CB 0.005 38.370 38.487 -0.204 0.000 0.973 3 N HN 0.480 nan 8.380 nan 0.000 0.433 4 Y N 1.320 121.558 120.300 -0.103 0.000 2.128 4 Y HA -0.209 4.344 4.550 0.005 0.000 0.284 4 Y C 2.794 178.563 175.900 -0.218 0.000 1.154 4 Y CA 1.599 59.614 58.100 -0.143 0.000 1.149 4 Y CB -0.684 37.702 38.460 -0.122 0.000 0.976 4 Y HN 0.191 nan 8.280 nan 0.000 0.505 5 Q N 0.512 120.317 119.800 0.009 0.000 2.124 5 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 5 Q C 1.858 177.787 176.000 -0.119 0.000 0.977 5 Q CA 1.954 57.721 55.803 -0.059 0.000 0.850 5 Q CB -0.143 28.655 28.738 0.101 0.000 0.901 5 Q HN 0.537 nan 8.270 nan 0.000 0.429 6 E N -0.175 119.967 120.200 -0.096 0.000 2.085 6 E HA -0.193 4.160 4.350 0.004 0.000 0.194 6 E C 2.022 178.475 176.600 -0.245 0.000 0.994 6 E CA 1.348 57.671 56.400 -0.129 0.000 0.801 6 E CB -0.177 29.454 29.700 -0.116 0.000 0.743 6 E HN 0.392 nan 8.360 nan 0.000 0.453 7 L N 0.589 121.635 121.223 -0.294 0.000 2.056 7 L HA -0.156 4.187 4.340 0.004 0.000 0.207 7 L C 2.620 179.163 176.870 -0.545 0.000 1.078 7 L CA 0.948 55.505 54.840 -0.472 0.000 0.749 7 L CB -0.467 41.428 42.059 -0.274 0.000 0.901 7 L HN 0.137 nan 8.230 nan 0.000 0.433 8 A N 0.301 122.824 122.820 -0.496 0.000 1.933 8 A HA -0.189 4.133 4.320 0.004 0.000 0.218 8 A C 2.220 179.424 177.584 -0.633 0.000 1.175 8 A CA 1.563 53.124 52.037 -0.794 0.000 0.628 8 A CB -0.675 17.244 19.000 -1.803 0.000 0.814 8 A HN 0.365 nan 8.150 nan 0.000 0.444 9 I N -0.679 119.674 120.570 -0.362 0.000 2.226 9 I HA -0.300 3.873 4.170 0.004 0.000 0.245 9 I C 2.796 178.873 176.117 -0.066 0.000 1.100 9 I CA 1.776 63.084 61.300 0.012 0.000 1.374 9 I CB -0.353 37.694 38.000 0.077 0.000 1.057 9 I HN 0.538 nan 8.210 nan 0.000 0.413 10 Q N 0.738 120.378 119.800 -0.267 0.000 2.170 10 Q HA -0.203 4.140 4.340 0.004 0.000 0.203 10 Q C 1.577 177.468 176.000 -0.181 0.000 0.976 10 Q CA 1.743 57.354 55.803 -0.320 0.000 0.858 10 Q CB 0.072 28.457 28.738 -0.589 0.000 0.907 10 Q HN 0.423 nan 8.270 nan 0.000 0.433 11 F N 0.035 119.967 119.950 -0.031 0.000 2.727 11 F HA 0.390 4.919 4.527 0.004 0.000 0.302 11 F C 0.750 176.577 175.800 0.046 0.000 1.097 11 F CA -0.428 57.566 58.000 -0.010 0.000 1.330 11 F CB -0.418 38.555 39.000 -0.045 0.000 1.084 11 F HN -0.025 nan 8.300 nan 0.000 0.578 12 A N 0.897 123.858 122.820 0.236 0.000 2.462 12 A HA 0.579 4.902 4.320 0.004 0.000 0.243 12 A C 0.701 178.409 177.584 0.207 0.000 1.076 12 A CA -0.006 52.204 52.037 0.289 0.000 0.773 12 A CB -0.099 19.131 19.000 0.385 0.000 1.010 12 A HN 0.266 nan 8.150 nan 0.000 0.493 13 A N 1.555 124.491 122.820 0.194 0.000 2.386 13 A HA 0.439 4.762 4.320 0.004 0.000 0.248 13 A C 0.418 178.069 177.584 0.112 0.000 1.082 13 A CA -0.093 52.025 52.037 0.135 0.000 0.789 13 A CB 0.059 19.135 19.000 0.125 0.000 1.025 13 A HN 0.822 nan 8.150 nan 0.000 0.490 14 Q N 0.343 120.193 119.800 0.084 0.000 2.490 14 Q HA 0.468 4.811 4.340 0.004 0.000 0.397 14 Q C -0.149 175.881 176.000 0.050 0.000 0.937 14 Q CA -0.154 55.688 55.803 0.066 0.000 1.108 14 Q CB 0.795 29.567 28.738 0.058 0.000 1.336 14 Q HN 0.798 nan 8.270 nan 0.000 0.410 21 I N 2.624 123.292 120.570 0.164 0.000 2.493 21 I HA -0.144 4.028 4.170 0.004 0.000 0.254 21 I C 1.885 178.069 176.117 0.112 0.000 1.160 21 I CA 0.904 62.306 61.300 0.169 0.000 1.445 21 I CB -0.499 37.558 38.000 0.095 0.000 1.086 21 I HN 0.595 nan 8.210 nan 0.000 0.433 22 E N 0.586 120.814 120.200 0.046 0.000 2.265 22 E HA -0.199 4.154 4.350 0.004 0.000 0.196 22 E C 2.033 178.584 176.600 -0.082 0.000 0.996 22 E CA 0.766 57.162 56.400 -0.008 0.000 0.832 22 E CB 0.013 29.700 29.700 -0.021 0.000 0.756 22 E HN 0.531 nan 8.360 nan 0.000 0.491 23 Q N -1.337 118.359 119.800 -0.172 0.000 2.187 23 Q HA -0.112 4.231 4.340 0.004 0.000 0.199 23 Q C 1.296 176.910 176.000 -0.642 0.000 0.957 23 Q CA 0.868 56.364 55.803 -0.510 0.000 0.857 23 Q CB -0.072 28.179 28.738 -0.812 0.000 0.929 23 Q HN 0.463 nan 8.270 nan 0.000 0.453 24 W N -0.485 120.811 121.300 -0.007 0.000 3.008 24 W HA 0.305 4.968 4.660 0.004 0.000 0.355 24 W C 0.586 177.081 176.519 -0.040 0.000 1.095 24 W CA -0.578 56.752 57.345 -0.025 0.000 1.738 24 W CB 0.370 29.794 29.460 -0.060 0.000 1.091 24 W HN -0.262 nan 8.180 nan 0.000 0.574 25 V N 2.964 122.948 119.914 0.117 0.000 2.963 25 V HA 0.079 4.202 4.120 0.004 0.000 0.306 25 V C 1.300 177.431 176.094 0.061 0.000 1.077 25 V CA 0.225 62.575 62.300 0.083 0.000 1.124 25 V CB 0.682 32.537 31.823 0.053 0.000 0.987 25 V HN 0.453 nan 8.190 nan 0.000 0.487 26 R N 1.947 122.496 120.500 0.082 0.000 3.863 26 R HA -0.245 4.098 4.340 0.004 0.000 0.313 26 R C 1.229 177.566 176.300 0.061 0.000 1.202 26 R CA 1.028 57.177 56.100 0.083 0.000 0.852 26 R CB -1.604 28.727 30.300 0.052 0.000 1.292 26 R HN 0.909 nan 8.270 nan 0.000 0.519 27 E N 0.509 120.735 120.200 0.044 0.000 2.153 27 E HA -0.099 4.253 4.350 0.004 0.000 0.194 27 E C 0.743 177.164 176.600 -0.298 0.000 0.988 27 E CA 1.445 57.775 56.400 -0.116 0.000 0.811 27 E CB -0.003 29.608 29.700 -0.149 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.466 28 F N -0.042 119.991 119.950 0.139 0.000 2.639 28 F HA 0.474 5.003 4.527 0.005 0.000 0.302 28 F C 0.574 176.460 175.800 0.142 0.000 1.097 28 F CA -0.089 58.004 58.000 0.155 0.000 1.294 28 F CB 0.029 39.133 39.000 0.174 0.000 1.027 28 F HN -0.029 nan 8.300 nan 0.000 0.550 29 A N -0.101 122.852 122.820 0.221 0.000 2.445 29 A HA 0.121 4.443 4.320 0.004 0.000 0.242 29 A C -0.606 177.096 177.584 0.197 0.000 1.075 29 A CA -0.266 51.888 52.037 0.195 0.000 0.777 29 A CB -0.187 18.893 19.000 0.134 0.000 1.013 29 A HN 0.387 nan 8.150 nan 0.000 0.493 30 Y N 1.631 122.004 120.300 0.122 0.000 2.526 30 Y HA 0.207 4.760 4.550 0.005 0.000 0.330 30 Y C 0.343 176.320 175.900 0.127 0.000 1.156 30 Y CA 0.621 58.795 58.100 0.123 0.000 1.419 30 Y CB 0.534 39.053 38.460 0.098 0.000 1.250 30 Y HN 0.613 nan 8.280 nan 0.000 0.540 31 Q N 4.942 124.343 119.800 -0.665 0.000 2.316 31 Q HA 0.363 4.706 4.340 0.004 0.000 0.264 31 Q C -0.507 175.100 176.000 -0.655 0.000 0.987 31 Q CA -0.546 55.035 55.803 -0.371 0.000 0.852 31 Q CB 1.968 30.717 28.738 0.019 0.000 1.287 31 Q HN 1.016 nan 8.270 nan 0.000 0.448 32 G N 3.429 112.127 108.800 -0.170 0.000 2.922 32 G HA2 0.534 4.496 3.960 0.004 0.000 0.335 32 G HA3 0.534 4.496 3.960 0.004 0.000 0.335 32 G C -0.577 174.420 174.900 0.162 0.000 1.016 32 G CA -0.183 44.938 45.100 0.036 0.000 1.306 32 G HN 0.475 nan 8.290 nan 0.000 0.465 33 F N -0.149 119.735 119.950 -0.111 0.000 2.741 33 F HA 0.680 5.209 4.527 0.004 0.000 0.313 33 F C -1.875 173.867 175.800 -0.096 0.000 1.153 33 F CA -1.559 56.388 58.000 -0.088 0.000 0.931 33 F CB 1.843 40.781 39.000 -0.102 0.000 1.335 33 F HN 0.151 nan 8.300 nan 0.000 0.460 34 D N 1.366 121.676 120.400 -0.151 0.000 2.425 34 D HA 0.460 5.103 4.640 0.004 0.000 0.240 34 D C 0.729 176.919 176.300 -0.183 0.000 1.080 34 D CA 0.049 53.887 54.000 -0.271 0.000 0.836 34 D CB 2.280 43.009 40.800 -0.118 0.000 1.125 34 D HN 0.878 nan 8.370 nan 0.000 0.525 35 A N 4.818 127.362 122.820 -0.461 0.000 1.940 35 A HA -0.211 4.112 4.320 0.004 0.000 0.219 35 A C 2.025 179.339 177.584 -0.450 0.000 1.176 35 A CA 1.256 52.980 52.037 -0.523 0.000 0.631 35 A CB -0.182 17.978 19.000 -1.401 0.000 0.814 35 A HN 0.677 nan 8.150 nan 0.000 0.446 36 R N -1.357 118.909 120.500 -0.390 0.000 2.105 36 R HA -0.163 4.180 4.340 0.004 0.000 0.239 36 R C 2.443 178.696 176.300 -0.078 0.000 1.135 36 R CA 1.666 57.707 56.100 -0.099 0.000 0.967 36 R CB -0.240 30.063 30.300 0.005 0.000 0.861 36 R HN 0.430 nan 8.270 nan 0.000 0.442 37 R N 0.632 121.086 120.500 -0.076 0.000 2.075 37 R HA -0.061 4.282 4.340 0.004 0.000 0.232 37 R C 1.985 178.252 176.300 -0.056 0.000 1.126 37 R CA 1.214 57.284 56.100 -0.051 0.000 0.963 37 R CB -0.669 29.621 30.300 -0.016 0.000 0.858 37 R HN 0.013 nan 8.270 nan 0.000 0.435 38 V N 0.798 120.697 119.914 -0.025 0.000 2.282 38 V HA -0.290 3.833 4.120 0.004 0.000 0.249 38 V C 2.268 178.314 176.094 -0.080 0.000 1.057 38 V CA 2.229 64.512 62.300 -0.027 0.000 1.032 38 V CB -0.439 31.387 31.823 0.006 0.000 0.645 38 V HN 0.309 nan 8.190 nan 0.000 0.447 39 I N -0.400 120.108 120.570 -0.104 0.000 2.315 39 I HA -0.224 3.949 4.170 0.004 0.000 0.248 39 I C 2.516 178.430 176.117 -0.338 0.000 1.117 39 I CA 1.503 62.676 61.300 -0.211 0.000 1.404 39 I CB -0.449 37.481 38.000 -0.116 0.000 1.071 39 I HN 0.393 nan 8.210 nan 0.000 0.419 40 E N 0.861 120.924 120.200 -0.228 0.000 2.058 40 E HA -0.226 4.126 4.350 0.004 0.000 0.194 40 E C 2.320 178.745 176.600 -0.291 0.000 0.997 40 E CA 1.273 57.528 56.400 -0.242 0.000 0.801 40 E CB -0.197 29.406 29.700 -0.163 0.000 0.746 40 E HN 0.476 nan 8.360 nan 0.000 0.450 41 L N 0.631 121.699 121.223 -0.258 0.000 2.056 41 L HA -0.191 4.152 4.340 0.004 0.000 0.207 41 L C 2.522 179.236 176.870 -0.260 0.000 1.078 41 L CA 0.772 55.396 54.840 -0.359 0.000 0.749 41 L CB -0.392 41.560 42.059 -0.179 0.000 0.901 41 L HN 0.153 nan 8.230 nan 0.000 0.433 42 L N -0.214 120.947 121.223 -0.103 0.000 2.013 42 L HA -0.274 4.069 4.340 0.004 0.000 0.212 42 L C 2.701 179.562 176.870 -0.015 0.000 1.073 42 L CA 1.606 56.501 54.840 0.091 0.000 0.753 42 L CB -0.431 41.649 42.059 0.035 0.000 0.890 42 L HN 0.228 nan 8.230 nan 0.000 0.432 43 K N -0.655 119.484 120.400 -0.435 0.000 2.025 43 K HA -0.237 4.086 4.320 0.004 0.000 0.207 43 K C 2.125 178.610 176.600 -0.191 0.000 1.049 43 K CA 1.388 57.391 56.287 -0.474 0.000 0.933 43 K CB -0.205 31.927 32.500 -0.614 0.000 0.714 43 K HN 0.289 nan 8.250 nan 0.000 0.438 44 Q N 0.003 119.647 119.800 -0.259 0.000 2.077 44 Q HA -0.223 4.119 4.340 0.004 0.000 0.206 44 Q C 1.655 177.573 176.000 -0.138 0.000 0.989 44 Q CA 1.819 57.470 55.803 -0.253 0.000 0.853 44 Q CB -0.018 28.449 28.738 -0.450 0.000 0.907 44 Q HN 0.348 nan 8.270 nan 0.000 0.418 45 Y N -1.567 118.707 120.300 -0.044 0.000 2.365 45 Y HA 0.166 4.719 4.550 0.005 0.000 0.293 45 Y C 2.220 177.998 175.900 -0.203 0.000 1.119 45 Y CA 0.963 58.974 58.100 -0.148 0.000 1.203 45 Y CB -0.380 37.935 38.460 -0.241 0.000 1.026 45 Y HN 0.230 nan 8.280 nan 0.000 0.549 46 G N -1.232 107.654 108.800 0.143 0.000 2.921 46 G HA2 0.402 4.365 3.960 0.004 0.000 0.213 46 G HA3 0.402 4.365 3.960 0.004 0.000 0.213 46 G C 1.074 176.111 174.900 0.228 0.000 1.143 46 G CA 0.425 45.655 45.100 0.217 0.000 0.764 46 G HN 0.643 nan 8.290 nan 0.000 0.542 47 G N 0.055 108.967 108.800 0.186 0.000 2.569 47 G HA2 0.075 4.038 3.960 0.004 0.000 0.259 47 G HA3 0.075 4.038 3.960 0.004 0.000 0.259 47 G C 1.321 176.397 174.900 0.294 0.000 1.263 47 G CA 0.741 45.944 45.100 0.172 0.000 0.928 47 G HN 1.179 nan 8.290 nan 0.000 0.572 48 A N -1.343 121.606 122.820 0.216 0.000 2.066 48 A HA 0.191 4.514 4.320 0.004 0.000 0.218 48 A C 1.746 179.421 177.584 0.152 0.000 1.157 48 A CA 2.232 54.399 52.037 0.217 0.000 0.670 48 A CB -0.231 18.839 19.000 0.117 0.000 0.804 48 A HN 0.580 nan 8.150 nan 0.000 0.453 49 D N -0.359 120.132 120.400 0.152 0.000 2.338 49 D HA -0.065 4.578 4.640 0.004 0.000 0.239 49 D C 1.553 177.945 176.300 0.154 0.000 1.095 49 D CA 0.171 54.229 54.000 0.097 0.000 0.888 49 D CB -0.381 40.479 40.800 0.101 0.000 0.899 49 D HN 0.878 nan 8.370 nan 0.000 0.525 50 W N 0.981 122.356 121.300 0.124 0.000 2.363 50 W HA -0.101 4.559 4.660 0.001 0.000 0.296 50 W C 1.041 177.599 176.519 0.065 0.000 1.212 50 W CA 0.545 57.984 57.345 0.156 0.000 1.260 50 W CB -0.650 28.904 29.460 0.156 0.000 1.131 50 W HN 0.005 nan 8.180 nan 0.000 0.530 51 E N 0.985 120.694 120.200 -0.818 0.000 2.152 51 E HA -0.132 4.220 4.350 0.004 0.000 0.192 51 E C 2.237 178.622 176.600 -0.359 0.000 0.983 51 E CA 1.096 56.971 56.400 -0.876 0.000 0.818 51 E CB -0.168 28.915 29.700 -1.028 0.000 0.758 51 E HN 0.282 nan 8.360 nan 0.000 0.467 52 K N 0.770 121.031 120.400 -0.231 0.000 2.057 52 K HA -0.127 4.196 4.320 0.004 0.000 0.206 52 K C 1.658 178.217 176.600 -0.069 0.000 1.050 52 K CA 1.199 57.407 56.287 -0.133 0.000 0.935 52 K CB 0.000 32.450 32.500 -0.084 0.000 0.715 52 K HN 0.048 nan 8.250 nan 0.000 0.439 53 D N 0.819 121.215 120.400 -0.007 0.000 2.117 53 D HA -0.124 4.519 4.640 0.004 0.000 0.197 53 D C 1.797 178.048 176.300 -0.081 0.000 0.987 53 D CA 1.174 55.181 54.000 0.012 0.000 0.829 53 D CB -0.173 40.706 40.800 0.133 0.000 0.961 53 D HN 0.171 nan 8.370 nan 0.000 0.460 54 A N 0.950 123.722 122.820 -0.079 0.000 1.933 54 A HA -0.221 4.102 4.320 0.004 0.000 0.218 54 A C 2.072 179.633 177.584 -0.038 0.000 1.175 54 A CA 1.731 53.733 52.037 -0.059 0.000 0.628 54 A CB -0.500 18.526 19.000 0.044 0.000 0.814 54 A HN 0.168 nan 8.150 nan 0.000 0.444 55 K N 0.050 120.417 120.400 -0.054 0.000 2.032 55 K HA -0.205 4.118 4.320 0.004 0.000 0.209 55 K C 1.985 178.604 176.600 0.032 0.000 1.048 55 K CA 1.851 58.123 56.287 -0.025 0.000 0.927 55 K CB -0.184 32.218 32.500 -0.163 0.000 0.712 55 K HN 0.484 nan 8.250 nan 0.000 0.441 56 K N 0.016 120.434 120.400 0.030 0.000 2.057 56 K HA -0.121 4.202 4.320 0.004 0.000 0.207 56 K C 2.190 178.818 176.600 0.048 0.000 1.049 56 K CA 1.788 58.163 56.287 0.146 0.000 0.931 56 K CB -0.117 32.503 32.500 0.200 0.000 0.714 56 K HN 0.237 nan 8.250 nan 0.000 0.440 57 M N 0.436 120.005 119.600 -0.051 0.000 2.229 57 M HA -0.101 4.382 4.480 0.004 0.000 0.264 57 M C 2.126 178.381 176.300 -0.074 0.000 1.063 57 M CA 1.314 56.545 55.300 -0.115 0.000 1.114 57 M CB -0.254 32.253 32.600 -0.155 0.000 1.387 57 M HN 0.108 nan 8.290 nan 0.000 0.420 58 I N -0.441 120.117 120.570 -0.021 0.000 2.179 58 I HA -0.268 3.905 4.170 0.004 0.000 0.242 58 I C 2.300 178.412 176.117 -0.009 0.000 1.088 58 I CA 1.152 62.441 61.300 -0.017 0.000 1.357 58 I CB -0.415 37.607 38.000 0.036 0.000 1.051 58 I HN 0.053 nan 8.210 nan 0.000 0.409 59 V N 1.096 121.052 119.914 0.069 0.000 2.332 59 V HA -0.290 3.832 4.120 0.004 0.000 0.248 59 V C 2.394 178.513 176.094 0.042 0.000 1.055 59 V CA 1.778 64.125 62.300 0.078 0.000 1.038 59 V CB -0.606 31.325 31.823 0.179 0.000 0.651 59 V HN 0.368 nan 8.190 nan 0.000 0.450 60 L N 0.151 121.350 121.223 -0.041 0.000 2.046 60 L HA -0.173 4.170 4.340 0.004 0.000 0.208 60 L C 2.724 179.544 176.870 -0.085 0.000 1.077 60 L CA 1.687 56.437 54.840 -0.151 0.000 0.747 60 L CB -0.816 41.035 42.059 -0.348 0.000 0.896 60 L HN 0.361 nan 8.230 nan 0.000 0.432 61 A N -0.259 122.521 122.820 -0.068 0.000 1.930 61 A HA -0.110 4.213 4.320 0.004 0.000 0.217 61 A C 2.236 179.895 177.584 0.124 0.000 1.175 61 A CA 1.316 53.336 52.037 -0.028 0.000 0.627 61 A CB -0.493 18.483 19.000 -0.039 0.000 0.815 61 A HN 0.371 nan 8.150 nan 0.000 0.443 62 L N -0.817 120.467 121.223 0.103 0.000 2.162 62 L HA -0.052 4.291 4.340 0.004 0.000 0.205 62 L C 2.738 179.835 176.870 0.379 0.000 1.086 62 L CA 1.722 56.670 54.840 0.179 0.000 0.778 62 L CB -0.315 41.730 42.059 -0.023 0.000 0.928 62 L HN 0.647 nan 8.230 nan 0.000 0.446 63 T N -4.743 110.007 114.554 0.326 0.000 2.990 63 T HA 0.123 4.475 4.350 0.004 0.000 0.249 63 T C 1.838 176.834 174.700 0.494 0.000 1.039 63 T CA -0.255 62.084 62.100 0.398 0.000 1.036 63 T CB 0.359 69.363 68.868 0.226 0.000 0.994 63 T HN 0.042 nan 8.240 nan 0.000 0.489 64 R N 0.656 121.329 120.500 0.289 0.000 2.412 64 R HA 0.542 4.885 4.340 0.004 0.000 0.212 64 R C 1.426 177.454 176.300 -0.452 0.000 0.878 64 R CA 0.822 56.978 56.100 0.095 0.000 1.022 64 R CB 0.722 31.023 30.300 0.001 0.000 1.265 64 R HN 0.573 nan 8.270 nan 0.000 0.620 65 G N 1.116 109.479 108.800 -0.728 0.000 2.341 65 G HA2 -0.201 3.762 3.960 0.004 0.000 0.196 65 G HA3 -0.201 3.762 3.960 0.004 0.000 0.196 65 G C -0.279 174.295 174.900 -0.543 0.000 1.231 65 G CA -0.148 44.210 45.100 -1.237 0.000 1.155 65 G HN 0.143 nan 8.290 nan 0.000 0.529 66 N N 0.493 118.905 118.700 -0.480 0.000 2.184 66 N HA 0.113 4.856 4.740 0.004 0.000 0.206 66 N C -0.146 175.237 175.510 -0.213 0.000 1.151 66 N CA 0.350 53.238 53.050 -0.270 0.000 0.878 66 N CB 0.887 39.250 38.487 -0.207 0.000 1.014 66 N HN 0.403 nan 8.380 nan 0.000 0.512 67 K N 1.276 121.539 120.400 -0.229 0.000 2.527 67 K HA 0.291 4.614 4.320 0.004 0.000 0.240 67 K C -2.023 174.485 176.600 -0.154 0.000 0.989 67 K CA -1.650 54.539 56.287 -0.163 0.000 0.985 67 K CB 2.369 34.783 32.500 -0.143 0.000 1.221 67 K HN -0.198 nan 8.250 nan 0.000 0.458 68 P HA -0.180 nan 4.420 nan 0.000 0.215 68 P C 1.044 178.282 177.300 -0.105 0.000 1.157 68 P CA 1.083 64.102 63.100 -0.136 0.000 0.868 68 P CB 0.308 31.936 31.700 -0.119 0.000 0.788 69 R N -0.638 119.812 120.500 -0.083 0.000 2.081 69 R HA -0.106 4.236 4.340 0.004 0.000 0.235 69 R C 2.360 178.627 176.300 -0.056 0.000 1.131 69 R CA 1.260 57.323 56.100 -0.061 0.000 0.960 69 R CB -0.929 29.340 30.300 -0.050 0.000 0.856 69 R HN 0.107 nan 8.270 nan 0.000 0.436 70 R N 1.659 122.120 120.500 -0.066 0.000 2.062 70 R HA -0.071 4.271 4.340 0.004 0.000 0.231 70 R C 2.474 178.742 176.300 -0.052 0.000 1.136 70 R CA 1.925 57.991 56.100 -0.057 0.000 0.948 70 R CB -0.593 29.665 30.300 -0.070 0.000 0.845 70 R HN 0.306 nan 8.270 nan 0.000 0.430 71 M N -1.232 118.322 119.600 -0.077 0.000 2.267 71 M HA -0.123 4.360 4.480 0.004 0.000 0.263 71 M C 1.969 178.249 176.300 -0.033 0.000 1.063 71 M CA 1.848 57.110 55.300 -0.063 0.000 1.090 71 M CB -0.508 32.028 32.600 -0.106 0.000 1.392 71 M HN 0.081 nan 8.290 nan 0.000 0.422 72 M N 0.417 119.991 119.600 -0.042 0.000 2.149 72 M HA -0.136 4.346 4.480 0.004 0.000 0.261 72 M C 1.939 178.242 176.300 0.005 0.000 1.064 72 M CA 1.470 56.760 55.300 -0.017 0.000 1.102 72 M CB -0.397 32.189 32.600 -0.024 0.000 1.369 72 M HN 0.377 nan 8.290 nan 0.000 0.408 73 M N -0.364 119.236 119.600 -0.001 0.000 2.374 73 M HA -0.035 4.448 4.480 0.004 0.000 0.264 73 M C 0.479 176.790 176.300 0.020 0.000 1.067 73 M CA 1.125 56.429 55.300 0.007 0.000 1.103 73 M CB -0.801 31.800 32.600 0.001 0.000 1.402 73 M HN -0.112 nan 8.290 nan 0.000 0.444 74 K N 0.898 121.314 120.400 0.026 0.000 2.385 74 K HA 0.552 4.875 4.320 0.004 0.000 0.229 74 K C -0.610 176.026 176.600 0.061 0.000 1.089 74 K CA 0.197 56.510 56.287 0.043 0.000 1.060 74 K CB 0.645 33.174 32.500 0.049 0.000 1.698 74 K HN 0.287 nan 8.250 nan 0.000 0.469 75 M N -0.194 119.443 119.600 0.061 0.000 2.682 75 M HA 0.165 4.647 4.480 0.004 0.000 0.272 75 M C -0.121 176.221 176.300 0.070 0.000 1.232 75 M CA -0.746 54.605 55.300 0.084 0.000 0.849 75 M CB 2.222 34.883 32.600 0.102 0.000 1.695 75 M HN 0.289 nan 8.290 nan 0.000 0.481 76 S N 0.358 116.104 115.700 0.076 0.000 2.580 76 S HA 0.098 4.571 4.470 0.004 0.000 0.266 76 S C 0.771 175.403 174.600 0.053 0.000 1.354 76 S CA 0.003 58.236 58.200 0.056 0.000 1.008 76 S CB 0.570 63.798 63.200 0.048 0.000 0.898 76 S HN 0.871 nan 8.310 nan 0.000 0.555 77 K N 0.329 120.752 120.400 0.039 0.000 2.148 77 K HA -0.143 4.180 4.320 0.004 0.000 0.204 77 K C 1.939 178.562 176.600 0.040 0.000 1.050 77 K CA 1.419 57.727 56.287 0.035 0.000 0.942 77 K CB -0.324 32.191 32.500 0.024 0.000 0.724 77 K HN 0.783 nan 8.250 nan 0.000 0.446 78 E N 0.845 121.066 120.200 0.035 0.000 2.038 78 E HA -0.172 4.181 4.350 0.004 0.000 0.195 78 E C 2.113 178.756 176.600 0.072 0.000 1.000 78 E CA 1.655 58.075 56.400 0.033 0.000 0.803 78 E CB -0.400 29.302 29.700 0.004 0.000 0.750 78 E HN 0.524 nan 8.360 nan 0.000 0.448 79 G N 0.805 109.666 108.800 0.101 0.000 2.402 79 G HA2 -0.241 3.721 3.960 0.004 0.000 0.216 79 G HA3 -0.241 3.721 3.960 0.004 0.000 0.216 79 G C 1.536 176.559 174.900 0.204 0.000 1.162 79 G CA 0.762 46.004 45.100 0.236 0.000 0.777 79 G HN 0.174 nan 8.290 nan 0.000 0.539 80 K N 0.513 120.980 120.400 0.113 0.000 2.020 80 K HA -0.089 4.234 4.320 0.004 0.000 0.212 80 K C 2.958 179.591 176.600 0.055 0.000 1.050 80 K CA 1.259 57.584 56.287 0.064 0.000 0.929 80 K CB -0.297 32.229 32.500 0.043 0.000 0.714 80 K HN 0.261 nan 8.250 nan 0.000 0.443 81 A N 0.744 123.600 122.820 0.059 0.000 1.908 81 A HA -0.171 4.152 4.320 0.004 0.000 0.218 81 A C 2.231 179.852 177.584 0.061 0.000 1.181 81 A CA 2.163 54.229 52.037 0.047 0.000 0.627 81 A CB -0.900 18.125 19.000 0.041 0.000 0.818 81 A HN 0.302 nan 8.150 nan 0.000 0.445 82 T N -0.538 114.079 114.554 0.105 0.000 2.812 82 T HA -0.076 4.277 4.350 0.004 0.000 0.264 82 T C 1.885 176.640 174.700 0.091 0.000 1.042 82 T CA 1.476 63.658 62.100 0.137 0.000 1.140 82 T CB -0.347 68.680 68.868 0.265 0.000 0.870 82 T HN 0.159 nan 8.240 nan 0.000 0.445 83 V N 1.545 121.485 119.914 0.043 0.000 2.358 83 V HA -0.148 3.974 4.120 0.004 0.000 0.246 83 V C 2.562 178.639 176.094 -0.028 0.000 1.047 83 V CA 1.946 64.207 62.300 -0.066 0.000 1.035 83 V CB -0.610 31.132 31.823 -0.135 0.000 0.658 83 V HN 0.468 nan 8.190 nan 0.000 0.452 84 E N 1.133 121.330 120.200 -0.005 0.000 2.085 84 E HA -0.213 4.140 4.350 0.004 0.000 0.194 84 E C 2.087 178.688 176.600 0.002 0.000 0.994 84 E CA 1.813 58.209 56.400 -0.007 0.000 0.801 84 E CB -0.462 29.237 29.700 -0.002 0.000 0.743 84 E HN 0.511 nan 8.360 nan 0.000 0.453 85 A N 0.377 123.209 122.820 0.020 0.000 1.969 85 A HA -0.092 4.231 4.320 0.004 0.000 0.218 85 A C 2.272 179.887 177.584 0.051 0.000 1.169 85 A CA 1.294 53.346 52.037 0.026 0.000 0.635 85 A CB -0.626 18.398 19.000 0.039 0.000 0.810 85 A HN 0.355 nan 8.150 nan 0.000 0.445 86 L N -0.754 120.520 121.223 0.083 0.000 2.056 86 L HA -0.145 4.198 4.340 0.004 0.000 0.207 86 L C 2.450 179.409 176.870 0.148 0.000 1.078 86 L CA 1.151 56.099 54.840 0.179 0.000 0.749 86 L CB -0.458 41.649 42.059 0.081 0.000 0.901 86 L HN 0.359 nan 8.230 nan 0.000 0.433 87 I N -0.011 120.581 120.570 0.036 0.000 2.226 87 I HA -0.298 3.875 4.170 0.004 0.000 0.245 87 I C 2.194 178.294 176.117 -0.029 0.000 1.100 87 I CA 1.162 62.461 61.300 -0.001 0.000 1.374 87 I CB -0.334 37.647 38.000 -0.032 0.000 1.057 87 I HN 0.354 nan 8.210 nan 0.000 0.413 88 N N 0.703 119.378 118.700 -0.043 0.000 2.171 88 N HA -0.171 4.572 4.740 0.004 0.000 0.184 88 N C 1.769 177.185 175.510 -0.157 0.000 1.021 88 N CA 1.072 54.069 53.050 -0.087 0.000 0.854 88 N CB -0.239 38.209 38.487 -0.066 0.000 0.994 88 N HN 0.341 nan 8.380 nan 0.000 0.426 89 K N -0.008 120.296 120.400 -0.160 0.000 2.025 89 K HA -0.094 4.228 4.320 0.004 0.000 0.207 89 K C 0.902 177.149 176.600 -0.588 0.000 1.049 89 K CA 1.243 57.318 56.287 -0.353 0.000 0.933 89 K CB -0.074 32.187 32.500 -0.398 0.000 0.714 89 K HN 0.153 nan 8.250 nan 0.000 0.438 90 Y N 0.441 120.643 120.300 -0.162 0.000 2.457 90 Y HA 0.207 4.759 4.550 0.003 0.000 0.263 90 Y C -0.283 175.443 175.900 -0.290 0.000 1.164 90 Y CA -0.177 57.819 58.100 -0.173 0.000 1.274 90 Y CB 0.516 38.987 38.460 0.019 0.000 1.097 90 Y HN -0.025 nan 8.280 nan 0.000 0.523 91 K N 0.263 120.533 120.400 -0.218 0.000 3.148 91 K HA -0.209 4.114 4.320 0.004 0.000 0.267 91 K C -0.725 175.837 176.600 -0.062 0.000 0.996 91 K CA 0.388 56.567 56.287 -0.179 0.000 0.737 91 K CB -2.146 30.177 32.500 -0.296 0.000 1.308 91 K HN 0.358 nan 8.250 nan 0.000 0.470 92 L N 0.716 121.926 121.223 -0.022 0.000 2.490 92 L HA 0.054 4.396 4.340 0.004 0.000 0.274 92 L C 1.100 177.945 176.870 -0.041 0.000 1.201 92 L CA 0.283 55.112 54.840 -0.018 0.000 0.869 92 L CB 0.336 42.379 42.059 -0.026 0.000 1.123 92 L HN 0.101 nan 8.230 nan 0.000 0.484 93 K N 2.856 123.229 120.400 -0.045 0.000 2.354 93 K HA 0.606 4.929 4.320 0.004 0.000 0.238 93 K C -0.600 175.962 176.600 -0.064 0.000 1.068 93 K CA -0.773 55.486 56.287 -0.048 0.000 0.925 93 K CB 1.401 33.879 32.500 -0.038 0.000 1.286 93 K HN 0.476 nan 8.250 nan 0.000 0.500 94 E N -0.849 119.316 120.200 -0.059 0.000 2.320 94 E HA 0.528 4.881 4.350 0.004 0.000 0.264 94 E C 0.111 176.677 176.600 -0.056 0.000 0.923 94 E CA -0.822 55.538 56.400 -0.068 0.000 0.796 94 E CB 1.599 31.260 29.700 -0.065 0.000 1.262 94 E HN 0.691 nan 8.360 nan 0.000 0.428 95 G N 2.129 110.894 108.800 -0.058 0.000 2.550 95 G HA2 -0.330 3.632 3.960 0.004 0.000 0.277 95 G HA3 -0.330 3.632 3.960 0.004 0.000 0.277 95 G C -0.115 174.762 174.900 -0.039 0.000 1.190 95 G CA 0.387 45.465 45.100 -0.037 0.000 0.971 95 G HN 0.569 nan 8.290 nan 0.000 0.559 96 N N 2.414 121.106 118.700 -0.013 0.000 2.976 96 N HA 0.527 5.270 4.740 0.004 0.000 0.255 96 N C -1.385 174.129 175.510 0.008 0.000 1.312 96 N CA -0.835 52.212 53.050 -0.005 0.000 0.897 96 N CB 0.956 39.463 38.487 0.034 0.000 1.184 96 N HN 0.586 nan 8.380 nan 0.000 0.497 97 P HA 0.226 nan 4.420 nan 0.000 0.289 97 P C -0.139 177.174 177.300 0.022 0.000 1.299 97 P CA -0.377 62.725 63.100 0.003 0.000 0.766 97 P CB 0.401 32.094 31.700 -0.012 0.000 1.226 98 S N -0.527 115.190 115.700 0.029 0.000 2.606 98 S HA 0.073 4.546 4.470 0.004 0.000 0.257 98 S C 1.403 176.033 174.600 0.050 0.000 1.327 98 S CA -0.298 57.928 58.200 0.044 0.000 0.984 98 S CB 0.267 63.490 63.200 0.039 0.000 0.941 98 S HN 0.594 nan 8.310 nan 0.000 0.576 99 R N -0.002 120.535 120.500 0.062 0.000 2.148 99 R HA 0.009 4.351 4.340 0.004 0.000 0.227 99 R C -0.059 176.280 176.300 0.065 0.000 1.103 99 R CA 1.404 57.551 56.100 0.079 0.000 0.983 99 R CB -0.599 29.745 30.300 0.072 0.000 0.874 99 R HN 0.550 nan 8.270 nan 0.000 0.451 100 D N 1.251 121.680 120.400 0.048 0.000 2.434 100 D HA 0.108 4.751 4.640 0.004 0.000 0.232 100 D C -0.447 175.890 176.300 0.061 0.000 1.166 100 D CA 0.381 54.407 54.000 0.043 0.000 0.830 100 D CB 0.318 41.139 40.800 0.036 0.000 0.960 100 D HN 0.290 nan 8.370 nan 0.000 0.497 101 E N 0.511 120.740 120.200 0.048 0.000 2.256 101 E HA 0.403 4.756 4.350 0.004 0.000 0.267 101 E C -0.066 176.544 176.600 0.017 0.000 0.892 101 E CA -0.727 55.702 56.400 0.049 0.000 0.775 101 E CB 2.785 32.498 29.700 0.022 0.000 1.207 101 E HN 0.062 nan 8.360 nan 0.000 0.420 102 L N 1.564 122.815 121.223 0.046 0.000 2.312 102 L HA 0.456 4.798 4.340 0.004 0.000 0.281 102 L C 0.683 177.520 176.870 -0.055 0.000 1.070 102 L CA -0.365 54.475 54.840 -0.000 0.000 0.805 102 L CB 1.318 43.428 42.059 0.085 0.000 1.174 102 L HN 0.600 nan 8.230 nan 0.000 0.434 103 T N -1.138 113.341 114.554 -0.125 0.000 2.901 103 T HA 0.449 4.802 4.350 0.004 0.000 0.293 103 T C 0.991 175.601 174.700 -0.149 0.000 1.084 103 T CA -0.912 61.108 62.100 -0.134 0.000 1.008 103 T CB 1.270 70.043 68.868 -0.158 0.000 1.170 103 T HN 0.405 nan 8.240 nan 0.000 0.509 104 L N 1.258 122.399 121.223 -0.137 0.000 2.046 104 L HA -0.084 4.259 4.340 0.004 0.000 0.208 104 L C 3.175 179.976 176.870 -0.115 0.000 1.077 104 L CA 1.980 56.741 54.840 -0.131 0.000 0.747 104 L CB -0.732 41.244 42.059 -0.139 0.000 0.896 104 L HN 0.968 nan 8.230 nan 0.000 0.432 105 S N -0.161 115.468 115.700 -0.118 0.000 2.402 105 S HA -0.186 4.286 4.470 0.004 0.000 0.229 105 S C 2.050 176.557 174.600 -0.155 0.000 1.021 105 S CA 0.772 58.923 58.200 -0.082 0.000 0.974 105 S CB -0.306 62.853 63.200 -0.069 0.000 0.800 105 S HN 0.372 nan 8.310 nan 0.000 0.484 106 R N 0.360 120.674 120.500 -0.311 0.000 2.115 106 R HA 0.110 4.453 4.340 0.004 0.000 0.226 106 R C 2.258 178.417 176.300 -0.236 0.000 1.100 106 R CA 1.127 56.907 56.100 -0.534 0.000 0.980 106 R CB -0.537 29.272 30.300 -0.818 0.000 0.875 106 R HN 0.348 nan 8.270 nan 0.000 0.445 107 V N 0.958 120.784 119.914 -0.146 0.000 2.307 107 V HA -0.215 3.908 4.120 0.004 0.000 0.245 107 V C 2.432 178.522 176.094 -0.008 0.000 1.045 107 V CA 1.974 64.240 62.300 -0.057 0.000 1.024 107 V CB -0.646 31.134 31.823 -0.071 0.000 0.651 107 V HN 0.378 nan 8.190 nan 0.000 0.449 108 A N 0.022 122.826 122.820 -0.028 0.000 1.908 108 A HA -0.158 4.165 4.320 0.004 0.000 0.218 108 A C 2.399 180.015 177.584 0.054 0.000 1.181 108 A CA 2.277 54.304 52.037 -0.017 0.000 0.627 108 A CB -0.757 18.206 19.000 -0.062 0.000 0.818 108 A HN 0.574 nan 8.150 nan 0.000 0.445 109 A N -0.306 122.570 122.820 0.093 0.000 1.898 109 A HA 0.235 4.558 4.320 0.004 0.000 0.216 109 A C 2.498 180.199 177.584 0.194 0.000 1.181 109 A CA 1.882 54.025 52.037 0.178 0.000 0.620 109 A CB -1.007 18.145 19.000 0.254 0.000 0.819 109 A HN 1.077 nan 8.150 nan 0.000 0.442 110 A N -0.578 122.339 122.820 0.161 0.000 1.972 110 A HA 0.092 4.414 4.320 0.004 0.000 0.219 110 A C 1.465 179.211 177.584 0.270 0.000 1.169 110 A CA 1.128 53.251 52.037 0.144 0.000 0.635 110 A CB -0.415 18.626 19.000 0.069 0.000 0.810 110 A HN 0.440 nan 8.150 nan 0.000 0.446 111 L N -0.489 120.850 121.223 0.192 0.000 3.084 111 L HA 0.285 4.627 4.340 0.004 0.000 0.238 111 L C 1.858 178.785 176.870 0.095 0.000 1.327 111 L CA 0.026 54.972 54.840 0.176 0.000 1.094 111 L CB 0.156 42.310 42.059 0.159 0.000 1.477 111 L HN 0.342 nan 8.230 nan 0.000 0.514 112 A N 0.596 123.472 122.820 0.092 0.000 1.940 112 A HA -0.145 4.177 4.320 0.004 0.000 0.219 112 A C 2.310 179.858 177.584 -0.059 0.000 1.176 112 A CA 1.959 54.013 52.037 0.028 0.000 0.631 112 A CB -0.613 18.412 19.000 0.042 0.000 0.814 112 A HN 0.552 nan 8.150 nan 0.000 0.446 113 G N -0.662 108.010 108.800 -0.214 0.000 2.422 113 G HA2 -0.225 3.737 3.960 0.004 0.000 0.218 113 G HA3 -0.225 3.737 3.960 0.004 0.000 0.218 113 G C 1.782 176.711 174.900 0.048 0.000 1.146 113 G CA 0.882 45.781 45.100 -0.336 0.000 0.769 113 G HN 0.589 nan 8.290 nan 0.000 0.547 114 R N -0.360 120.175 120.500 0.059 0.000 2.075 114 R HA 0.011 4.353 4.340 0.004 0.000 0.226 114 R C 2.821 179.118 176.300 -0.005 0.000 1.114 114 R CA 1.422 57.578 56.100 0.093 0.000 0.972 114 R CB -0.712 29.658 30.300 0.117 0.000 0.869 114 R HN 0.250 nan 8.270 nan 0.000 0.437 115 T N 0.701 115.227 114.554 -0.046 0.000 2.684 115 T HA -0.182 4.170 4.350 0.004 0.000 0.267 115 T C 2.077 176.649 174.700 -0.213 0.000 1.036 115 T CA 1.375 63.384 62.100 -0.151 0.000 1.148 115 T CB -0.312 68.469 68.868 -0.146 0.000 0.863 115 T HN 0.336 nan 8.240 nan 0.000 0.436 116 C N 0.966 120.184 119.300 -0.137 0.000 2.440 116 C HA 0.001 4.463 4.460 0.004 0.000 0.278 116 C C 2.895 177.647 174.990 -0.398 0.000 1.295 116 C CA 0.485 59.380 59.018 -0.205 0.000 1.738 116 C CB -0.957 26.745 27.740 -0.063 0.000 1.987 116 C HN 0.528 nan 8.230 nan 0.000 0.492 117 Q N 1.550 121.178 119.800 -0.287 0.000 2.167 117 Q HA -0.003 4.339 4.340 0.004 0.000 0.202 117 Q C 2.097 177.888 176.000 -0.349 0.000 0.970 117 Q CA 1.897 57.555 55.803 -0.242 0.000 0.855 117 Q CB -0.421 28.355 28.738 0.064 0.000 0.911 117 Q HN 0.598 nan 8.270 nan 0.000 0.438 118 A N -0.070 122.468 122.820 -0.469 0.000 2.070 118 A HA -0.093 4.230 4.320 0.004 0.000 0.220 118 A C 1.928 179.175 177.584 -0.563 0.000 1.159 118 A CA 1.051 52.584 52.037 -0.840 0.000 0.656 118 A CB -0.609 17.668 19.000 -1.206 0.000 0.800 118 A HN 0.463 nan 8.150 nan 0.000 0.453 119 L N -0.683 120.264 121.223 -0.459 0.000 2.201 119 L HA -0.130 4.213 4.340 0.004 0.000 0.212 119 L C 2.368 179.035 176.870 -0.337 0.000 1.105 119 L CA 0.647 55.266 54.840 -0.369 0.000 0.775 119 L CB -0.498 41.338 42.059 -0.372 0.000 0.913 119 L HN 0.237 nan 8.230 nan 0.000 0.440 120 V N -0.802 118.857 119.914 -0.425 0.000 2.343 120 V HA -0.234 3.888 4.120 0.004 0.000 0.247 120 V C 2.293 178.286 176.094 -0.168 0.000 1.051 120 V CA 1.503 63.611 62.300 -0.320 0.000 1.036 120 V CB -0.220 31.394 31.823 -0.348 0.000 0.654 120 V HN 0.223 nan 8.190 nan 0.000 0.451 121 V N -0.826 118.991 119.914 -0.161 0.000 2.535 121 V HA 0.018 4.140 4.120 0.004 0.000 0.246 121 V C 1.785 177.885 176.094 0.010 0.000 1.045 121 V CA 1.158 63.425 62.300 -0.055 0.000 1.058 121 V CB -0.157 31.652 31.823 -0.025 0.000 0.689 121 V HN 0.430 nan 8.190 nan 0.000 0.461 122 L N -0.157 121.031 121.223 -0.059 0.000 2.629 122 L HA 0.115 4.457 4.340 0.004 0.000 0.230 122 L C 2.319 179.298 176.870 0.182 0.000 1.151 122 L CA 0.274 55.162 54.840 0.080 0.000 0.924 122 L CB -0.173 41.822 42.059 -0.106 0.000 1.137 122 L HN 0.302 nan 8.230 nan 0.000 0.457 123 S N 0.756 116.494 115.700 0.063 0.000 2.372 123 S HA -0.224 4.249 4.470 0.004 0.000 0.227 123 S C 1.780 176.406 174.600 0.044 0.000 1.044 123 S CA 1.655 59.861 58.200 0.010 0.000 1.050 123 S CB 0.030 63.212 63.200 -0.030 0.000 0.901 123 S HN 0.439 nan 8.310 nan 0.000 0.447 124 E N -0.842 119.390 120.200 0.052 0.000 2.502 124 E HA 0.003 4.356 4.350 0.004 0.000 0.194 124 E C 0.824 177.349 176.600 -0.125 0.000 1.062 124 E CA 0.235 56.589 56.400 -0.078 0.000 0.867 124 E CB -0.149 29.444 29.700 -0.178 0.000 0.888 124 E HN 0.772 nan 8.360 nan 0.000 0.510 125 W N 0.464 121.759 121.300 -0.008 0.000 3.211 125 W HA 0.219 4.883 4.660 0.006 0.000 0.292 125 W C 0.601 177.137 176.519 0.029 0.000 1.268 125 W CA -0.308 57.052 57.345 0.024 0.000 1.702 125 W CB 0.183 29.669 29.460 0.043 0.000 1.092 125 W HN -0.139 nan 8.180 nan 0.000 0.643 126 L N 1.783 123.118 121.223 0.185 0.000 2.439 126 L HA 0.189 4.531 4.340 0.004 0.000 0.261 126 L C -0.865 176.014 176.870 0.015 0.000 1.153 126 L CA -1.824 53.078 54.840 0.103 0.000 0.808 126 L CB 0.272 42.367 42.059 0.061 0.000 1.126 126 L HN -0.335 nan 8.230 nan 0.000 0.460 127 P HA -0.119 nan 4.420 nan 0.000 0.216 127 P C -0.094 177.174 177.300 -0.052 0.000 1.150 127 P CA 0.994 63.969 63.100 -0.209 0.000 0.843 127 P CB 0.170 31.581 31.700 -0.481 0.000 0.787 128 V N 0.008 119.972 119.914 0.083 0.000 2.378 128 V HA 0.231 4.354 4.120 0.004 0.000 0.288 128 V C 0.549 176.665 176.094 0.036 0.000 1.016 128 V CA -0.686 61.656 62.300 0.070 0.000 0.840 128 V CB 1.080 32.990 31.823 0.145 0.000 0.994 128 V HN 0.076 nan 8.190 nan 0.000 0.431 129 T N 1.914 116.460 114.554 -0.013 0.000 2.849 129 T HA 0.387 4.740 4.350 0.004 0.000 0.284 129 T C 1.554 176.222 174.700 -0.053 0.000 1.004 129 T CA 0.235 62.316 62.100 -0.032 0.000 1.021 129 T CB 1.619 70.461 68.868 -0.044 0.000 1.013 129 T HN 0.712 nan 8.240 nan 0.000 0.527 130 G N 0.576 109.344 108.800 -0.054 0.000 2.442 130 G HA2 -0.172 3.791 3.960 0.004 0.000 0.219 130 G HA3 -0.172 3.791 3.960 0.004 0.000 0.219 130 G C 1.449 176.328 174.900 -0.034 0.000 1.141 130 G CA 1.165 46.238 45.100 -0.046 0.000 0.763 130 G HN 0.792 nan 8.290 nan 0.000 0.554 131 T N 0.781 115.314 114.554 -0.036 0.000 2.821 131 T HA -0.095 4.258 4.350 0.004 0.000 0.267 131 T C 2.616 177.295 174.700 -0.035 0.000 1.046 131 T CA 1.683 63.765 62.100 -0.030 0.000 1.139 131 T CB -0.404 68.442 68.868 -0.035 0.000 0.871 131 T HN 0.282 nan 8.240 nan 0.000 0.454 132 T N 2.383 116.910 114.554 -0.046 0.000 2.746 132 T HA -0.021 4.332 4.350 0.004 0.000 0.267 132 T C 1.999 176.658 174.700 -0.068 0.000 1.039 132 T CA 0.909 62.978 62.100 -0.051 0.000 1.142 132 T CB -0.232 68.605 68.868 -0.051 0.000 0.866 132 T HN 0.176 nan 8.240 nan 0.000 0.444 133 M N 1.426 120.961 119.600 -0.107 0.000 2.279 133 M HA -0.038 4.444 4.480 0.004 0.000 0.264 133 M C 1.559 177.820 176.300 -0.064 0.000 1.062 133 M CA 1.075 56.261 55.300 -0.191 0.000 1.099 133 M CB -1.082 31.272 32.600 -0.409 0.000 1.394 133 M HN 0.123 nan 8.290 nan 0.000 0.426 134 D N -0.041 120.354 120.400 -0.008 0.000 2.269 134 D HA -0.019 4.624 4.640 0.004 0.000 0.208 134 D C 2.018 178.330 176.300 0.020 0.000 0.963 134 D CA 1.096 55.116 54.000 0.033 0.000 0.864 134 D CB -0.339 40.476 40.800 0.025 0.000 0.936 134 D HN 0.435 nan 8.370 nan 0.000 0.505 135 G N 0.105 108.904 108.800 -0.001 0.000 2.471 135 G HA2 -0.122 3.841 3.960 0.004 0.000 0.219 135 G HA3 -0.122 3.841 3.960 0.004 0.000 0.219 135 G C 1.623 176.526 174.900 0.006 0.000 1.125 135 G CA 0.168 45.267 45.100 -0.001 0.000 0.775 135 G HN 0.264 nan 8.290 nan 0.000 0.548 136 L N -0.698 120.528 121.223 0.005 0.000 2.298 136 L HA 0.275 4.618 4.340 0.004 0.000 0.209 136 L C 0.947 177.852 176.870 0.059 0.000 1.084 136 L CA 0.431 55.283 54.840 0.020 0.000 0.816 136 L CB 0.401 42.456 42.059 -0.006 0.000 0.967 136 L HN 0.199 nan 8.230 nan 0.000 0.460 137 S N -0.732 115.020 115.700 0.085 0.000 2.652 137 S HA 0.375 4.848 4.470 0.004 0.000 0.273 137 S C -2.667 172.002 174.600 0.116 0.000 1.172 137 S CA -1.095 57.177 58.200 0.119 0.000 1.009 137 S CB 1.316 64.636 63.200 0.200 0.000 1.094 137 S HN -0.256 nan 8.310 nan 0.000 0.471 138 P HA 0.137 nan 4.420 nan 0.000 0.263 138 P C 0.234 177.569 177.300 0.059 0.000 1.168 138 P CA 1.435 64.568 63.100 0.055 0.000 0.759 138 P CB 0.342 32.063 31.700 0.035 0.000 0.782 139 A N 2.228 125.080 122.820 0.053 0.000 2.822 139 A HA -0.267 4.055 4.320 0.004 0.000 0.287 139 A C 0.182 177.789 177.584 0.038 0.000 1.479 139 A CA 0.305 52.363 52.037 0.036 0.000 0.779 139 A CB -2.719 16.287 19.000 0.009 0.000 1.022 139 A HN 0.558 nan 8.150 nan 0.000 0.532 140 Y N 0.202 120.485 120.300 -0.028 0.000 2.717 140 Y HA 0.357 4.909 4.550 0.004 0.000 0.330 140 Y C -1.848 174.013 175.900 -0.065 0.000 1.217 140 Y CA -0.520 57.555 58.100 -0.042 0.000 1.506 140 Y CB 0.518 38.953 38.460 -0.042 0.000 1.268 140 Y HN 0.356 nan 8.280 nan 0.000 0.561 141 P HA 0.100 nan 4.420 nan 0.000 0.270 141 P C -0.178 177.030 177.300 -0.153 0.000 1.242 141 P CA -0.013 62.915 63.100 -0.287 0.000 0.768 141 P CB 0.992 32.464 31.700 -0.381 0.000 0.820 142 R N 2.009 122.452 120.500 -0.094 0.000 2.120 142 R HA -0.132 4.211 4.340 0.004 0.000 0.234 142 R C 1.527 177.639 176.300 -0.313 0.000 1.123 142 R CA 1.564 57.553 56.100 -0.185 0.000 0.975 142 R CB -1.199 28.950 30.300 -0.252 0.000 0.866 142 R HN 0.626 nan 8.270 nan 0.000 0.446 143 H N -1.017 117.874 119.070 -0.298 0.000 2.489 143 H HA -0.004 4.555 4.556 0.004 0.000 0.293 143 H C 1.507 176.614 175.328 -0.368 0.000 1.066 143 H CA 1.423 57.242 56.048 -0.381 0.000 1.305 143 H CB -0.078 29.405 29.762 -0.466 0.000 1.386 143 H HN 0.110 nan 8.280 nan 0.000 0.551 144 M N -0.377 118.980 119.600 -0.404 0.000 2.562 144 M HA 0.011 4.494 4.480 0.004 0.000 0.257 144 M C 0.501 176.611 176.300 -0.317 0.000 1.099 144 M CA 0.762 55.687 55.300 -0.626 0.000 1.099 144 M CB 0.180 32.438 32.600 -0.569 0.000 1.427 144 M HN 0.233 nan 8.290 nan 0.000 0.489 145 M N 0.569 119.866 119.600 -0.505 0.000 3.376 145 M HA 0.095 4.578 4.480 0.004 0.000 0.218 145 M C -0.286 175.409 176.300 -1.009 0.000 1.295 145 M CA 0.401 54.937 55.300 -1.274 0.000 1.386 145 M CB -0.633 31.489 32.600 -0.797 0.000 1.205 145 M HN 0.081 nan 8.290 nan 0.000 0.496 146 H N -0.943 117.829 119.070 -0.496 0.000 3.112 146 H HA 0.183 4.741 4.556 0.005 0.000 0.347 146 H C -2.641 172.860 175.328 0.288 0.000 1.188 146 H CA -1.030 54.974 56.048 -0.074 0.000 1.240 146 H CB 2.639 32.339 29.762 -0.103 0.000 1.920 146 H HN -0.102 nan 8.280 nan 0.000 0.535 147 P HA -0.161 nan 4.420 nan 0.000 0.221 147 P C 1.373 178.798 177.300 0.208 0.000 1.145 147 P CA 1.798 64.963 63.100 0.107 0.000 0.795 147 P CB 0.121 31.762 31.700 -0.097 0.000 0.775 148 S N -1.635 114.214 115.700 0.249 0.000 2.507 148 S HA -0.160 4.312 4.470 0.004 0.000 0.235 148 S C 1.757 176.482 174.600 0.207 0.000 0.988 148 S CA 0.229 58.608 58.200 0.298 0.000 0.944 148 S CB -1.654 61.786 63.200 0.399 0.000 0.762 148 S HN 0.062 nan 8.310 nan 0.000 0.526 149 F N 2.950 122.947 119.950 0.079 0.000 2.202 149 F HA 0.003 4.533 4.527 0.005 0.000 0.301 149 F C 2.361 178.075 175.800 -0.144 0.000 1.082 149 F CA 0.765 58.723 58.000 -0.070 0.000 1.313 149 F CB -0.831 38.044 39.000 -0.208 0.000 1.024 149 F HN 0.315 nan 8.300 nan 0.000 0.495 150 A N 0.223 122.941 122.820 -0.171 0.000 2.032 150 A HA -0.110 4.213 4.320 0.004 0.000 0.221 150 A C 2.318 179.794 177.584 -0.180 0.000 1.165 150 A CA 1.586 53.525 52.037 -0.164 0.000 0.645 150 A CB -1.719 17.338 19.000 0.094 0.000 0.807 150 A HN 0.510 nan 8.150 nan 0.000 0.453 151 G N -2.074 106.651 108.800 -0.126 0.000 2.985 151 G HA2 0.223 4.186 3.960 0.004 0.000 0.209 151 G HA3 0.223 4.186 3.960 0.004 0.000 0.209 151 G C 1.029 175.831 174.900 -0.163 0.000 1.165 151 G CA 0.227 45.283 45.100 -0.073 0.000 0.776 151 G HN 0.375 nan 8.290 nan 0.000 0.541 152 M N 0.750 120.136 119.600 -0.356 0.000 2.428 152 M HA 0.207 4.690 4.480 0.004 0.000 0.239 152 M C 0.179 176.253 176.300 -0.376 0.000 1.121 152 M CA 0.301 55.378 55.300 -0.372 0.000 1.019 152 M CB 0.890 33.244 32.600 -0.411 0.000 1.485 152 M HN -0.146 nan 8.290 nan 0.000 0.484 153 V N 2.127 121.801 119.914 -0.401 0.000 2.432 153 V HA 0.077 4.199 4.120 0.004 0.000 0.271 153 V C 0.087 176.082 176.094 -0.165 0.000 1.046 153 V CA -0.708 61.426 62.300 -0.276 0.000 0.945 153 V CB 0.987 32.671 31.823 -0.231 0.000 0.992 153 V HN 0.136 nan 8.190 nan 0.000 0.471 154 D N 8.428 128.752 120.400 -0.127 0.000 2.346 154 D HA 0.132 4.774 4.640 0.004 0.000 0.260 154 D C -1.194 175.003 176.300 -0.172 0.000 1.252 154 D CA -1.759 52.151 54.000 -0.150 0.000 0.895 154 D CB 1.738 42.488 40.800 -0.084 0.000 1.097 154 D HN 0.291 nan 8.370 nan 0.000 0.489 155 P HA -0.062 nan 4.420 nan 0.000 0.236 155 P C 0.888 178.092 177.300 -0.160 0.000 1.177 155 P CA 0.355 63.332 63.100 -0.205 0.000 0.773 155 P CB 0.178 31.739 31.700 -0.230 0.000 0.878 156 S N -0.905 114.674 115.700 -0.202 0.000 2.522 156 S HA 0.033 4.506 4.470 0.004 0.000 0.227 156 S C 1.074 175.666 174.600 -0.013 0.000 0.986 156 S CA -0.159 58.008 58.200 -0.054 0.000 0.929 156 S CB -1.131 62.092 63.200 0.039 0.000 0.769 156 S HN 0.052 nan 8.310 nan 0.000 0.529 157 L N 2.156 123.373 121.223 -0.010 0.000 2.499 157 L HA 0.200 4.543 4.340 0.004 0.000 0.281 157 L C -2.147 174.741 176.870 0.030 0.000 1.234 157 L CA -1.753 53.110 54.840 0.037 0.000 0.839 157 L CB -0.262 41.848 42.059 0.084 0.000 1.104 157 L HN 0.041 nan 8.230 nan 0.000 0.500 158 P HA -0.082 nan 4.420 nan 0.000 0.258 158 P C 0.781 178.079 177.300 -0.004 0.000 1.172 158 P CA 0.465 63.517 63.100 -0.079 0.000 0.762 158 P CB 0.583 32.090 31.700 -0.321 0.000 0.764 159 G N 4.471 113.270 108.800 -0.001 0.000 2.624 159 G HA2 -0.350 3.612 3.960 0.004 0.000 0.221 159 G HA3 -0.350 3.612 3.960 0.004 0.000 0.221 159 G C 1.120 176.062 174.900 0.069 0.000 1.169 159 G CA 1.253 46.374 45.100 0.034 0.000 0.771 159 G HN 0.593 nan 8.290 nan 0.000 0.598 160 D N -0.563 119.872 120.400 0.057 0.000 2.144 160 D HA -0.159 4.484 4.640 0.004 0.000 0.199 160 D C 2.064 178.511 176.300 0.245 0.000 0.984 160 D CA 1.047 55.117 54.000 0.117 0.000 0.834 160 D CB -0.533 40.318 40.800 0.086 0.000 0.955 160 D HN 0.373 nan 8.370 nan 0.000 0.465 161 Y N 0.797 121.119 120.300 0.036 0.000 2.184 161 Y HA -0.032 4.521 4.550 0.004 0.000 0.290 161 Y C 2.526 178.454 175.900 0.048 0.000 1.129 161 Y CA -0.151 57.972 58.100 0.038 0.000 1.144 161 Y CB -1.095 37.381 38.460 0.027 0.000 0.995 161 Y HN -0.026 nan 8.280 nan 0.000 0.513 162 L N 0.740 122.095 121.223 0.219 0.000 2.013 162 L HA -0.232 4.110 4.340 0.004 0.000 0.212 162 L C 2.542 179.494 176.870 0.135 0.000 1.073 162 L CA 1.972 56.895 54.840 0.139 0.000 0.753 162 L CB -0.741 41.375 42.059 0.094 0.000 0.890 162 L HN 0.111 nan 8.230 nan 0.000 0.432 163 R N -0.885 119.698 120.500 0.138 0.000 2.120 163 R HA -0.144 4.199 4.340 0.004 0.000 0.234 163 R C 2.097 178.486 176.300 0.147 0.000 1.123 163 R CA 1.234 57.418 56.100 0.140 0.000 0.975 163 R CB -0.293 30.086 30.300 0.131 0.000 0.866 163 R HN 0.556 nan 8.270 nan 0.000 0.446 164 A N 1.129 124.031 122.820 0.137 0.000 1.898 164 A HA -0.106 4.217 4.320 0.004 0.000 0.216 164 A C 2.027 179.667 177.584 0.093 0.000 1.181 164 A CA 0.932 53.034 52.037 0.109 0.000 0.620 164 A CB -0.304 18.739 19.000 0.071 0.000 0.819 164 A HN 0.226 nan 8.150 nan 0.000 0.442 165 I N 0.044 120.677 120.570 0.104 0.000 2.226 165 I HA -0.212 3.961 4.170 0.004 0.000 0.245 165 I C 2.446 178.677 176.117 0.192 0.000 1.100 165 I CA 1.273 62.655 61.300 0.137 0.000 1.374 165 I CB -1.214 36.891 38.000 0.175 0.000 1.057 165 I HN 0.299 nan 8.210 nan 0.000 0.413 166 L N 0.009 121.345 121.223 0.188 0.000 2.109 166 L HA -0.187 4.156 4.340 0.004 0.000 0.207 166 L C 2.236 179.180 176.870 0.124 0.000 1.086 166 L CA 1.111 56.078 54.840 0.212 0.000 0.760 166 L CB -0.547 41.628 42.059 0.192 0.000 0.910 166 L HN 0.250 nan 8.230 nan 0.000 0.437 167 D N 0.384 120.849 120.400 0.109 0.000 2.097 167 D HA -0.153 4.490 4.640 0.004 0.000 0.197 167 D C 2.194 178.442 176.300 -0.087 0.000 0.984 167 D CA 1.509 55.542 54.000 0.054 0.000 0.826 167 D CB 0.046 41.013 40.800 0.278 0.000 0.973 167 D HN 0.285 nan 8.370 nan 0.000 0.460 168 A N 0.971 123.819 122.820 0.047 0.000 1.851 168 A HA -0.268 4.055 4.320 0.004 0.000 0.216 168 A C 2.100 179.738 177.584 0.091 0.000 1.195 168 A CA 2.250 54.319 52.037 0.053 0.000 0.622 168 A CB -1.214 17.765 19.000 -0.034 0.000 0.831 168 A HN 0.340 nan 8.150 nan 0.000 0.444 169 H N 0.304 119.351 119.070 -0.038 0.000 2.353 169 H HA -0.090 4.469 4.556 0.005 0.000 0.298 169 H C 2.120 177.429 175.328 -0.032 0.000 1.103 169 H CA 2.060 58.110 56.048 0.003 0.000 1.293 169 H CB -0.294 29.494 29.762 0.045 0.000 1.372 169 H HN 0.378 nan 8.280 nan 0.000 0.501 170 S N -0.123 115.381 115.700 -0.327 0.000 2.442 170 S HA -0.095 4.377 4.470 0.004 0.000 0.236 170 S C 2.044 176.225 174.600 -0.699 0.000 1.007 170 S CA 0.864 58.661 58.200 -0.671 0.000 0.965 170 S CB -0.351 62.392 63.200 -0.762 0.000 0.773 170 S HN 0.378 nan 8.310 nan 0.000 0.504 171 L N 0.950 121.920 121.223 -0.421 0.000 2.046 171 L HA -0.081 4.261 4.340 0.004 0.000 0.208 171 L C 1.979 178.765 176.870 -0.140 0.000 1.077 171 L CA 1.723 56.528 54.840 -0.057 0.000 0.747 171 L CB -0.827 41.326 42.059 0.156 0.000 0.896 171 L HN 0.454 nan 8.230 nan 0.000 0.432 172 Y N -0.614 119.501 120.300 -0.308 0.000 2.163 172 Y HA -0.217 4.335 4.550 0.005 0.000 0.288 172 Y C 2.163 177.862 175.900 -0.336 0.000 1.136 172 Y CA 1.915 59.791 58.100 -0.374 0.000 1.147 172 Y CB -0.301 37.953 38.460 -0.343 0.000 0.987 172 Y HN 0.152 nan 8.280 nan 0.000 0.509 173 L N -0.122 120.527 121.223 -0.956 0.000 2.079 173 L HA -0.223 4.119 4.340 0.004 0.000 0.210 173 L C 2.462 178.806 176.870 -0.877 0.000 1.081 173 L CA 1.057 55.188 54.840 -1.181 0.000 0.752 173 L CB -0.720 40.311 42.059 -1.712 0.000 0.896 173 L HN 0.382 nan 8.230 nan 0.000 0.433 174 L N -0.377 120.516 121.223 -0.550 0.000 2.017 174 L HA -0.228 4.115 4.340 0.004 0.000 0.208 174 L C 2.676 179.488 176.870 -0.096 0.000 1.073 174 L CA 1.828 56.623 54.840 -0.074 0.000 0.745 174 L CB -0.637 41.517 42.059 0.157 0.000 0.894 174 L HN 0.246 nan 8.230 nan 0.000 0.432 175 Q N -1.110 118.603 119.800 -0.145 0.000 2.049 175 Q HA -0.189 4.154 4.340 0.004 0.000 0.198 175 Q C 2.241 178.176 176.000 -0.108 0.000 0.971 175 Q CA 1.787 57.531 55.803 -0.099 0.000 0.833 175 Q CB -1.023 27.665 28.738 -0.083 0.000 0.896 175 Q HN 0.532 nan 8.270 nan 0.000 0.434 176 F N 2.244 121.967 119.950 -0.378 0.000 2.069 176 F HA -0.241 4.289 4.527 0.005 0.000 0.298 176 F C 2.284 177.984 175.800 -0.167 0.000 1.113 176 F CA 1.706 59.493 58.000 -0.355 0.000 1.214 176 F CB -0.457 38.091 39.000 -0.753 0.000 0.978 176 F HN -0.034 nan 8.300 nan 0.000 0.474 177 S N 0.364 115.956 115.700 -0.180 0.000 2.374 177 S HA -0.268 4.204 4.470 0.004 0.000 0.227 177 S C 2.025 176.538 174.600 -0.144 0.000 1.037 177 S CA 1.748 59.872 58.200 -0.127 0.000 1.024 177 S CB -0.451 62.695 63.200 -0.090 0.000 0.861 177 S HN 0.399 nan 8.310 nan 0.000 0.456 178 R N 0.168 120.598 120.500 -0.118 0.000 2.092 178 R HA 0.004 4.347 4.340 0.004 0.000 0.231 178 R C 2.247 178.478 176.300 -0.115 0.000 1.119 178 R CA 1.021 57.069 56.100 -0.087 0.000 0.970 178 R CB -0.446 29.820 30.300 -0.058 0.000 0.864 178 R HN 0.233 nan 8.270 nan 0.000 0.440 179 V N 1.381 121.194 119.914 -0.169 0.000 2.358 179 V HA -0.211 3.911 4.120 0.004 0.000 0.246 179 V C 2.063 178.029 176.094 -0.214 0.000 1.047 179 V CA 1.920 64.111 62.300 -0.182 0.000 1.035 179 V CB -0.283 31.418 31.823 -0.204 0.000 0.658 179 V HN 0.358 nan 8.190 nan 0.000 0.452 180 I N -1.556 118.823 120.570 -0.319 0.000 2.703 180 I HA 0.119 4.292 4.170 0.004 0.000 0.259 180 I C 0.960 177.031 176.117 -0.077 0.000 1.151 180 I CA 0.969 62.117 61.300 -0.253 0.000 1.470 180 I CB -0.307 37.436 38.000 -0.429 0.000 1.112 180 I HN 0.208 nan 8.210 nan 0.000 0.437 181 N N 2.302 120.959 118.700 -0.072 0.000 2.558 181 N HA 0.330 5.073 4.740 0.004 0.000 0.242 181 N C -2.047 173.450 175.510 -0.021 0.000 0.979 181 N CA -2.637 50.408 53.050 -0.009 0.000 0.931 181 N CB 1.322 39.824 38.487 0.025 0.000 1.122 181 N HN 0.027 nan 8.380 nan 0.000 0.508 182 P HA 0.037 nan 4.420 nan 0.000 0.241 182 P C 0.034 177.328 177.300 -0.010 0.000 1.191 182 P CA 0.676 63.767 63.100 -0.015 0.000 0.771 182 P CB 0.352 32.048 31.700 -0.007 0.000 0.929 183 N N -0.158 118.540 118.700 -0.003 0.000 2.457 183 N HA 0.052 4.795 4.740 0.004 0.000 0.180 183 N C 1.464 176.968 175.510 -0.010 0.000 1.050 183 N CA 0.293 53.341 53.050 -0.003 0.000 0.906 183 N CB -0.304 38.185 38.487 0.004 0.000 0.968 183 N HN 0.154 nan 8.380 nan 0.000 0.445 184 L N 0.180 121.395 121.223 -0.014 0.000 2.591 184 L HA 0.153 4.496 4.340 0.004 0.000 0.228 184 L C 1.871 178.729 176.870 -0.020 0.000 1.133 184 L CA 0.087 54.915 54.840 -0.019 0.000 0.880 184 L CB -0.041 42.004 42.059 -0.023 0.000 1.033 184 L HN 0.108 nan 8.230 nan 0.000 0.450 185 R N 0.758 121.246 120.500 -0.020 0.000 2.083 185 R HA -0.077 4.265 4.340 0.004 0.000 0.237 185 R C 1.568 177.857 176.300 -0.017 0.000 1.137 185 R CA 1.372 57.460 56.100 -0.020 0.000 0.951 185 R CB -0.446 29.843 30.300 -0.020 0.000 0.851 185 R HN 0.328 nan 8.270 nan 0.000 0.434 186 G N 1.016 109.807 108.800 -0.015 0.000 3.882 186 G HA2 0.213 4.176 3.960 0.004 0.000 0.283 186 G HA3 0.213 4.176 3.960 0.004 0.000 0.283 186 G C -0.393 174.497 174.900 -0.016 0.000 1.283 186 G CA -0.386 44.706 45.100 -0.014 0.000 1.402 186 G HN 0.083 nan 8.290 nan 0.000 0.618 187 R N -0.305 120.184 120.500 -0.018 0.000 2.740 187 R HA 0.463 4.806 4.340 0.004 0.000 0.273 187 R C 0.057 176.344 176.300 -0.022 0.000 0.998 187 R CA -0.694 55.393 56.100 -0.022 0.000 0.900 187 R CB 1.552 31.836 30.300 -0.026 0.000 1.223 187 R HN 0.289 nan 8.270 nan 0.000 0.466 188 T N -1.421 113.116 114.554 -0.028 0.000 2.766 188 T HA 0.062 4.414 4.350 0.004 0.000 0.295 188 T C 1.157 175.839 174.700 -0.029 0.000 1.024 188 T CA -0.604 61.478 62.100 -0.030 0.000 1.018 188 T CB 1.009 69.855 68.868 -0.037 0.000 1.002 188 T HN 0.675 nan 8.240 nan 0.000 0.532 189 K N 0.150 120.532 120.400 -0.030 0.000 2.152 189 K HA -0.206 4.117 4.320 0.004 0.000 0.206 189 K C 2.160 178.739 176.600 -0.035 0.000 1.048 189 K CA 1.814 58.091 56.287 -0.017 0.000 0.933 189 K CB -0.097 32.361 32.500 -0.070 0.000 0.721 189 K HN 0.841 nan 8.250 nan 0.000 0.447 190 E N 0.409 120.570 120.200 -0.064 0.000 2.086 190 E HA -0.136 4.217 4.350 0.004 0.000 0.190 190 E C 1.582 178.112 176.600 -0.116 0.000 0.975 190 E CA 0.761 57.109 56.400 -0.086 0.000 0.813 190 E CB 0.139 29.797 29.700 -0.069 0.000 0.768 190 E HN 0.339 nan 8.360 nan 0.000 0.457 191 E N -0.126 120.021 120.200 -0.089 0.000 2.204 191 E HA -0.146 4.207 4.350 0.004 0.000 0.195 191 E C 2.002 178.526 176.600 -0.127 0.000 0.990 191 E CA 1.073 57.418 56.400 -0.092 0.000 0.821 191 E CB 0.306 29.970 29.700 -0.060 0.000 0.750 191 E HN 0.184 nan 8.360 nan 0.000 0.477 192 V N 0.720 120.559 119.914 -0.125 0.000 2.446 192 V HA -0.119 4.004 4.120 0.004 0.000 0.244 192 V C 2.243 178.059 176.094 -0.463 0.000 1.039 192 V CA 1.455 63.668 62.300 -0.145 0.000 1.045 192 V CB -0.393 31.438 31.823 0.014 0.000 0.681 192 V HN 0.258 nan 8.190 nan 0.000 0.459 193 A N 0.265 122.766 122.820 -0.532 0.000 2.019 193 A HA -0.054 4.269 4.320 0.004 0.000 0.219 193 A C 2.255 179.325 177.584 -0.857 0.000 1.164 193 A CA 1.804 53.197 52.037 -1.073 0.000 0.644 193 A CB -0.529 18.267 19.000 -0.340 0.000 0.805 193 A HN 0.567 nan 8.150 nan 0.000 0.449 194 A N -0.550 121.998 122.820 -0.455 0.000 2.167 194 A HA 0.089 4.412 4.320 0.004 0.000 0.214 194 A C 2.168 179.598 177.584 -0.256 0.000 1.151 194 A CA 1.822 53.692 52.037 -0.279 0.000 0.735 194 A CB -0.815 18.090 19.000 -0.159 0.000 0.802 194 A HN 0.707 nan 8.150 nan 0.000 0.467 195 T N -3.423 110.919 114.554 -0.354 0.000 3.051 195 T HA 0.103 4.455 4.350 0.004 0.000 0.255 195 T C 1.180 175.748 174.700 -0.221 0.000 1.085 195 T CA 0.942 62.907 62.100 -0.225 0.000 1.109 195 T CB -0.405 68.351 68.868 -0.187 0.000 0.921 195 T HN 0.637 nan 8.240 nan 0.000 0.488 196 F N 1.092 120.877 119.950 -0.275 0.000 2.752 196 F HA 0.369 4.898 4.527 0.005 0.000 0.310 196 F C 2.064 177.877 175.800 0.021 0.000 1.097 196 F CA 0.162 58.006 58.000 -0.261 0.000 1.238 196 F CB -0.737 37.874 39.000 -0.647 0.000 1.061 196 F HN 0.115 nan 8.300 nan 0.000 0.591 197 T N -1.821 112.718 114.554 -0.024 0.000 2.833 197 T HA -0.164 4.189 4.350 0.004 0.000 0.269 197 T C 1.580 176.371 174.700 0.151 0.000 1.054 197 T CA 1.710 63.878 62.100 0.114 0.000 1.135 197 T CB -0.438 68.418 68.868 -0.021 0.000 0.869 197 T HN 0.297 nan 8.240 nan 0.000 0.466 198 Q N 1.659 121.533 119.800 0.123 0.000 2.020 198 Q HA 0.090 4.433 4.340 0.004 0.000 0.198 198 Q C -0.171 175.951 176.000 0.202 0.000 0.974 198 Q CA 1.612 57.501 55.803 0.142 0.000 0.829 198 Q CB -1.288 27.522 28.738 0.120 0.000 0.894 198 Q HN 0.463 nan 8.270 nan 0.000 0.433 199 P HA -0.211 nan 4.420 nan 0.000 0.216 199 P C 1.248 178.703 177.300 0.259 0.000 1.150 199 P CA 1.299 64.568 63.100 0.281 0.000 0.837 199 P CB -0.090 31.825 31.700 0.360 0.000 0.786 200 M N -0.433 119.349 119.600 0.303 0.000 2.065 200 M HA -0.171 4.312 4.480 0.004 0.000 0.259 200 M C 1.760 178.178 176.300 0.197 0.000 1.069 200 M CA 1.947 57.420 55.300 0.289 0.000 1.110 200 M CB -0.399 32.422 32.600 0.368 0.000 1.328 200 M HN -0.138 nan 8.290 nan 0.000 0.405 201 N N 0.741 119.546 118.700 0.175 0.000 2.142 201 N HA -0.073 4.670 4.740 0.004 0.000 0.186 201 N C 1.737 177.309 175.510 0.105 0.000 1.023 201 N CA 1.536 54.661 53.050 0.125 0.000 0.852 201 N CB -0.583 37.971 38.487 0.111 0.000 0.998 201 N HN 0.447 nan 8.380 nan 0.000 0.424 202 A N 1.404 124.297 122.820 0.121 0.000 1.869 202 A HA -0.155 4.168 4.320 0.004 0.000 0.218 202 A C 2.400 180.032 177.584 0.081 0.000 1.203 202 A CA 2.525 54.627 52.037 0.107 0.000 0.638 202 A CB -1.071 18.012 19.000 0.140 0.000 0.831 202 A HN 0.345 nan 8.150 nan 0.000 0.450 203 A N -0.975 121.897 122.820 0.088 0.000 1.930 203 A HA 0.053 4.375 4.320 0.004 0.000 0.217 203 A C 2.230 179.840 177.584 0.044 0.000 1.175 203 A CA 1.699 53.776 52.037 0.068 0.000 0.627 203 A CB -0.916 18.137 19.000 0.087 0.000 0.815 203 A HN 0.439 nan 8.150 nan 0.000 0.443 204 V N 1.101 121.040 119.914 0.040 0.000 2.332 204 V HA -0.236 3.887 4.120 0.004 0.000 0.248 204 V C 1.696 177.790 176.094 0.000 0.000 1.055 204 V CA 2.129 64.430 62.300 0.003 0.000 1.038 204 V CB -0.747 31.090 31.823 0.023 0.000 0.651 204 V HN 0.588 nan 8.190 nan 0.000 0.450 205 N N 0.050 118.770 118.700 0.033 0.000 2.336 205 N HA 0.051 4.794 4.740 0.004 0.000 0.189 205 N C 0.913 176.464 175.510 0.069 0.000 1.113 205 N CA 0.521 53.598 53.050 0.045 0.000 0.858 205 N CB 0.152 38.671 38.487 0.053 0.000 0.970 205 N HN 0.626 nan 8.380 nan 0.000 0.471 206 S N 1.454 117.194 115.700 0.067 0.000 2.617 206 S HA 0.051 4.524 4.470 0.004 0.000 0.259 206 S C 1.153 175.817 174.600 0.106 0.000 1.301 206 S CA -0.391 57.854 58.200 0.074 0.000 0.984 206 S CB 0.710 63.946 63.200 0.060 0.000 0.954 206 S HN 0.321 nan 8.310 nan 0.000 0.572 207 N N -0.253 118.512 118.700 0.109 0.000 2.336 207 N HA 0.059 4.802 4.740 0.004 0.000 0.189 207 N C -0.497 175.104 175.510 0.152 0.000 1.113 207 N CA -0.273 52.845 53.050 0.113 0.000 0.858 207 N CB -0.495 38.039 38.487 0.078 0.000 0.970 207 N HN 0.534 nan 8.380 nan 0.000 0.471 208 F N 2.667 122.625 119.950 0.013 0.000 2.411 208 F HA 0.435 4.964 4.527 0.004 0.000 0.355 208 F C 0.137 175.960 175.800 0.038 0.000 1.117 208 F CA -1.322 56.686 58.000 0.015 0.000 1.139 208 F CB 0.111 39.106 39.000 -0.008 0.000 1.120 208 F HN 0.008 nan 8.300 nan 0.000 0.493 209 I N 4.048 124.250 120.570 -0.614 0.000 8.455 209 I HA -0.256 3.917 4.170 0.004 0.000 0.126 209 I C 0.284 176.342 176.117 -0.099 0.000 1.855 209 I CA 0.486 61.566 61.300 -0.367 0.000 2.041 209 I CB -1.140 36.663 38.000 -0.329 0.000 3.831 209 I HN 0.746 nan 8.210 nan 0.000 0.170 210 S N 5.141 120.808 115.700 -0.055 0.000 2.580 210 S HA 0.173 4.645 4.470 0.004 0.000 0.266 210 S C 1.303 175.969 174.600 0.110 0.000 1.354 210 S CA 0.219 58.431 58.200 0.019 0.000 1.008 210 S CB 0.752 63.936 63.200 -0.027 0.000 0.898 210 S HN 0.710 nan 8.310 nan 0.000 0.555 211 H N 0.369 119.418 119.070 -0.035 0.000 2.357 211 H HA -0.185 4.374 4.556 0.004 0.000 0.296 211 H C 2.242 177.548 175.328 -0.037 0.000 1.108 211 H CA 1.983 58.014 56.048 -0.029 0.000 1.273 211 H CB 0.038 29.789 29.762 -0.019 0.000 1.367 211 H HN 0.890 nan 8.280 nan 0.000 0.498 212 E N 0.969 121.221 120.200 0.087 0.000 2.046 212 E HA -0.146 4.207 4.350 0.004 0.000 0.190 212 E C 1.841 178.416 176.600 -0.042 0.000 0.982 212 E CA 0.671 57.077 56.400 0.009 0.000 0.800 212 E CB 0.270 29.961 29.700 -0.014 0.000 0.756 212 E HN 0.228 nan 8.360 nan 0.000 0.449 213 K N 0.741 121.111 120.400 -0.050 0.000 2.155 213 K HA -0.056 4.266 4.320 0.004 0.000 0.203 213 K C 2.164 178.732 176.600 -0.054 0.000 1.052 213 K CA 0.723 56.940 56.287 -0.116 0.000 0.948 213 K CB -0.305 32.134 32.500 -0.102 0.000 0.728 213 K HN 0.185 nan 8.250 nan 0.000 0.448 214 R N 0.536 121.062 120.500 0.045 0.000 2.105 214 R HA -0.090 4.253 4.340 0.004 0.000 0.239 214 R C 2.447 178.741 176.300 -0.010 0.000 1.135 214 R CA 1.306 57.450 56.100 0.073 0.000 0.967 214 R CB -0.211 30.081 30.300 -0.013 0.000 0.861 214 R HN 0.153 nan 8.270 nan 0.000 0.442 215 R N 1.035 121.506 120.500 -0.048 0.000 2.090 215 R HA -0.140 4.203 4.340 0.004 0.000 0.228 215 R C 2.052 178.277 176.300 -0.124 0.000 1.110 215 R CA 1.416 57.475 56.100 -0.068 0.000 0.973 215 R CB -0.003 30.271 30.300 -0.043 0.000 0.869 215 R HN 0.227 nan 8.270 nan 0.000 0.440 216 E N -0.497 119.593 120.200 -0.184 0.000 2.085 216 E HA -0.218 4.135 4.350 0.004 0.000 0.194 216 E C 1.490 177.852 176.600 -0.397 0.000 0.994 216 E CA 1.512 57.738 56.400 -0.291 0.000 0.801 216 E CB -0.078 29.394 29.700 -0.380 0.000 0.743 216 E HN 0.274 nan 8.360 nan 0.000 0.453 217 F N 0.611 120.332 119.950 -0.381 0.000 2.113 217 F HA -0.131 4.399 4.527 0.004 0.000 0.297 217 F C 2.182 177.415 175.800 -0.945 0.000 1.103 217 F CA 0.994 58.529 58.000 -0.775 0.000 1.248 217 F CB -0.483 38.049 39.000 -0.780 0.000 0.999 217 F HN 0.043 nan 8.300 nan 0.000 0.475 218 L N -0.021 121.018 121.223 -0.306 0.000 2.127 218 L HA -0.256 4.087 4.340 0.004 0.000 0.211 218 L C 2.437 179.248 176.870 -0.099 0.000 1.089 218 L CA 1.651 56.412 54.840 -0.131 0.000 0.757 218 L CB -0.690 41.357 42.059 -0.021 0.000 0.899 218 L HN 0.163 nan 8.230 nan 0.000 0.434 219 K N 0.693 121.014 120.400 -0.132 0.000 2.031 219 K HA -0.105 4.218 4.320 0.004 0.000 0.205 219 K C 2.174 178.727 176.600 -0.080 0.000 1.049 219 K CA 1.170 57.404 56.287 -0.088 0.000 0.939 219 K CB -0.129 32.317 32.500 -0.089 0.000 0.717 219 K HN 0.175 nan 8.250 nan 0.000 0.438 220 A N 0.473 123.211 122.820 -0.136 0.000 2.019 220 A HA -0.086 4.237 4.320 0.004 0.000 0.219 220 A C 1.403 179.046 177.584 0.099 0.000 1.164 220 A CA 0.947 52.952 52.037 -0.053 0.000 0.644 220 A CB -0.562 18.380 19.000 -0.097 0.000 0.805 220 A HN 0.395 nan 8.150 nan 0.000 0.449 221 F N -0.399 119.461 119.950 -0.149 0.000 2.773 221 F HA 0.298 4.828 4.527 0.004 0.000 0.304 221 F C 1.945 177.534 175.800 -0.352 0.000 1.129 221 F CA -0.321 57.390 58.000 -0.482 0.000 1.378 221 F CB -1.087 37.555 39.000 -0.595 0.000 1.095 221 F HN 0.353 nan 8.300 nan 0.000 0.565 222 G N 0.615 109.421 108.800 0.011 0.000 2.187 222 G HA2 -0.331 3.632 3.960 0.004 0.000 0.261 222 G HA3 -0.331 3.632 3.960 0.004 0.000 0.261 222 G C 1.148 176.043 174.900 -0.008 0.000 1.000 222 G CA 0.710 45.810 45.100 0.001 0.000 0.718 222 G HN 0.470 nan 8.290 nan 0.000 0.519 223 L N -0.902 120.325 121.223 0.007 0.000 2.416 223 L HA 0.399 4.741 4.340 0.004 0.000 0.216 223 L C 1.304 178.163 176.870 -0.019 0.000 1.098 223 L CA 0.989 55.832 54.840 0.005 0.000 0.840 223 L CB 0.256 42.362 42.059 0.079 0.000 0.981 223 L HN 0.490 nan 8.230 nan 0.000 0.462 224 V N -5.044 114.857 119.914 -0.022 0.000 3.206 224 V HA 0.508 4.631 4.120 0.004 0.000 0.305 224 V C -1.489 174.584 176.094 -0.035 0.000 1.257 224 V CA -1.138 61.136 62.300 -0.043 0.000 1.057 224 V CB 1.963 33.768 31.823 -0.030 0.000 1.075 224 V HN 0.063 nan 8.190 nan 0.000 0.443 225 D N 0.259 120.639 120.400 -0.033 0.000 2.487 225 D HA 0.381 5.024 4.640 0.004 0.000 0.262 225 D C 0.941 177.245 176.300 0.007 0.000 1.130 225 D CA 0.124 54.118 54.000 -0.011 0.000 1.038 225 D CB 1.716 42.515 40.800 -0.001 0.000 1.142 225 D HN 0.469 nan 8.370 nan 0.000 0.575 226 S N -0.327 115.379 115.700 0.010 0.000 2.419 226 S HA -0.131 4.342 4.470 0.004 0.000 0.235 226 S C 1.288 175.910 174.600 0.038 0.000 1.019 226 S CA 0.763 58.971 58.200 0.012 0.000 0.982 226 S CB -0.363 62.839 63.200 0.004 0.000 0.789 226 S HN 0.480 nan 8.310 nan 0.000 0.490 227 N N 0.610 119.352 118.700 0.070 0.000 2.467 227 N HA 0.105 4.848 4.740 0.004 0.000 0.184 227 N C 1.219 176.849 175.510 0.199 0.000 1.106 227 N CA 0.836 53.955 53.050 0.116 0.000 0.892 227 N CB 0.211 38.782 38.487 0.140 0.000 0.969 227 N HN 0.529 nan 8.380 nan 0.000 0.454 228 G N 1.020 109.912 108.800 0.153 0.000 2.131 228 G HA2 -0.273 3.689 3.960 0.004 0.000 0.223 228 G HA3 -0.273 3.689 3.960 0.004 0.000 0.223 228 G C -0.004 174.889 174.900 -0.012 0.000 0.990 228 G CA -0.246 44.942 45.100 0.146 0.000 0.671 228 G HN 0.357 nan 8.290 nan 0.000 0.521 229 K N 1.309 121.638 120.400 -0.118 0.000 2.378 229 K HA 0.394 4.717 4.320 0.004 0.000 0.288 229 K C -2.026 174.334 176.600 -0.399 0.000 1.057 229 K CA -1.562 54.379 56.287 -0.577 0.000 0.971 229 K CB 0.603 32.989 32.500 -0.190 0.000 0.975 229 K HN 0.073 nan 8.250 nan 0.000 0.475 230 P HA -0.033 nan 4.420 nan 0.000 0.267 230 P C -0.557 176.645 177.300 -0.164 0.000 1.200 230 P CA -0.062 62.895 63.100 -0.240 0.000 0.772 230 P CB 0.836 32.408 31.700 -0.214 0.000 0.855 231 S N 1.215 116.851 115.700 -0.107 0.000 2.563 231 S HA 0.091 4.564 4.470 0.004 0.000 0.269 231 S C 1.751 176.307 174.600 -0.074 0.000 1.364 231 S CA 0.268 58.421 58.200 -0.078 0.000 1.010 231 S CB 0.067 63.228 63.200 -0.065 0.000 0.877 231 S HN 0.532 nan 8.310 nan 0.000 0.549 232 A N 2.159 124.948 122.820 -0.051 0.000 1.883 232 A HA -0.065 4.258 4.320 0.004 0.000 0.217 232 A C 2.351 179.911 177.584 -0.041 0.000 1.186 232 A CA 2.024 54.038 52.037 -0.038 0.000 0.624 232 A CB -1.399 17.588 19.000 -0.022 0.000 0.822 232 A HN 0.977 nan 8.150 nan 0.000 0.444 233 A N -0.608 122.182 122.820 -0.051 0.000 1.917 233 A HA -0.061 4.261 4.320 0.004 0.000 0.219 233 A C 2.258 179.780 177.584 -0.104 0.000 1.182 233 A CA 2.036 54.032 52.037 -0.067 0.000 0.633 233 A CB -1.031 17.920 19.000 -0.081 0.000 0.819 233 A HN 0.448 nan 8.150 nan 0.000 0.448 234 V N -0.146 119.697 119.914 -0.118 0.000 2.261 234 V HA -0.302 3.820 4.120 0.004 0.000 0.246 234 V C 2.689 178.742 176.094 -0.067 0.000 1.047 234 V CA 2.054 64.275 62.300 -0.130 0.000 1.015 234 V CB -0.708 31.046 31.823 -0.115 0.000 0.642 234 V HN 0.507 nan 8.190 nan 0.000 0.446 235 M N -0.015 119.555 119.600 -0.050 0.000 2.108 235 M HA -0.163 4.320 4.480 0.004 0.000 0.261 235 M C 2.441 178.750 176.300 0.014 0.000 1.066 235 M CA 2.230 57.521 55.300 -0.015 0.000 1.107 235 M CB -1.674 30.913 32.600 -0.020 0.000 1.356 235 M HN 0.420 nan 8.290 nan 0.000 0.406 236 A N 0.408 123.232 122.820 0.006 0.000 1.873 236 A HA -0.128 4.195 4.320 0.004 0.000 0.218 236 A C 2.471 180.092 177.584 0.061 0.000 1.193 236 A CA 2.762 54.817 52.037 0.030 0.000 0.629 236 A CB -1.119 17.894 19.000 0.022 0.000 0.826 236 A HN 0.500 nan 8.150 nan 0.000 0.447 237 A N -0.358 122.494 122.820 0.055 0.000 1.877 237 A HA 0.141 4.464 4.320 0.004 0.000 0.216 237 A C 2.568 180.245 177.584 0.154 0.000 1.186 237 A CA 2.412 54.525 52.037 0.125 0.000 0.620 237 A CB -1.227 17.806 19.000 0.056 0.000 0.822 237 A HN 1.210 nan 8.150 nan 0.000 0.443 238 A N -0.634 122.253 122.820 0.112 0.000 1.873 238 A HA -0.301 4.022 4.320 0.004 0.000 0.218 238 A C 2.181 179.871 177.584 0.177 0.000 1.193 238 A CA 2.568 54.699 52.037 0.156 0.000 0.629 238 A CB -0.748 18.318 19.000 0.110 0.000 0.826 238 A HN 0.596 nan 8.150 nan 0.000 0.447 239 Q N 0.042 119.913 119.800 0.117 0.000 2.077 239 Q HA -0.132 4.211 4.340 0.004 0.000 0.206 239 Q C 2.008 178.071 176.000 0.104 0.000 0.989 239 Q CA 2.805 58.665 55.803 0.094 0.000 0.853 239 Q CB -0.842 27.935 28.738 0.066 0.000 0.907 239 Q HN 0.583 nan 8.270 nan 0.000 0.418 240 A N -0.663 122.229 122.820 0.121 0.000 1.978 240 A HA -0.209 4.114 4.320 0.004 0.000 0.220 240 A C 2.053 179.736 177.584 0.165 0.000 1.170 240 A CA 1.648 53.760 52.037 0.125 0.000 0.636 240 A CB -1.097 17.985 19.000 0.137 0.000 0.810 240 A HN 0.660 nan 8.150 nan 0.000 0.448 241 Y N 0.740 121.084 120.300 0.074 0.000 2.220 241 Y HA -0.108 4.445 4.550 0.005 0.000 0.291 241 Y C 2.160 178.097 175.900 0.062 0.000 1.129 241 Y CA 1.853 59.998 58.100 0.075 0.000 1.161 241 Y CB -0.214 38.306 38.460 0.099 0.000 0.997 241 Y HN 0.296 nan 8.280 nan 0.000 0.522 242 K N -0.781 119.611 120.400 -0.013 0.000 2.026 242 K HA -0.155 4.168 4.320 0.004 0.000 0.208 242 K C 2.134 178.671 176.600 -0.106 0.000 1.048 242 K CA 2.040 58.262 56.287 -0.108 0.000 0.929 242 K CB -0.675 31.825 32.500 0.000 0.000 0.713 242 K HN 0.467 nan 8.250 nan 0.000 0.439 243 T N -0.562 113.969 114.554 -0.039 0.000 2.995 243 T HA 0.082 4.435 4.350 0.004 0.000 0.269 243 T C 0.922 175.597 174.700 -0.043 0.000 1.091 243 T CA 0.330 62.411 62.100 -0.030 0.000 1.128 243 T CB -0.132 68.736 68.868 -0.000 0.000 0.891 243 T HN 0.170 nan 8.240 nan 0.000 0.492 244 A N 1.095 123.882 122.820 -0.054 0.000 2.366 244 A HA 0.750 5.073 4.320 0.004 0.000 0.249 244 A C 0.577 178.122 177.584 -0.066 0.000 1.084 244 A CA -0.182 51.835 52.037 -0.034 0.000 0.794 244 A CB 0.032 19.044 19.000 0.020 0.000 1.034 244 A HN 0.943 nan 8.150 nan 0.000 0.491 245 A N 0.000 122.800 122.820 -0.033 0.000 2.254 245 A HA 0.000 4.323 4.320 0.004 0.000 0.244 245 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 245 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486