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 2es4_1_D DATA FIRST_RESID 53 DATA SEQUENCE MPLPAALPGA LAGSHAPRLP LAAGGRLART RAVREFFDYX LTAQGELTPA DATA SEQUENCE ALDALVRREI AAQLDGSPAQ AEALGVWRRY RAYFDALAXX XXXXXVLGDK DATA SEQUENCE LDPAAMQLAL DQRAALADRT LGEWAEPFFG DEQRRQRHDL ERIRIANDXT DATA SEQUENCE LSXXQKAARL AALDAQLTPD ERAQQAALHA QQDAVTKIAD LQKAGATPDQ DATA SEQUENCE MRAQIAQTLG PEAAARAAQM QQDDEAWQTR YQAYAAERDR IAAQGLAPQD DATA SEQUENCE RDARIAQLRQ QTFTAPGEAI RAASLDRGAG 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 53 M HA 0.000 nan 4.480 nan 0.000 0.227 53 M C 0.000 176.298 176.300 -0.003 0.000 1.140 53 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 53 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 54 P HA 0.456 nan 4.420 nan 0.000 0.272 54 P C -0.681 176.618 177.300 -0.003 0.000 1.230 54 P CA -0.289 62.810 63.100 -0.002 0.000 0.788 54 P CB 1.279 32.978 31.700 -0.002 0.000 0.949 55 L N 2.340 123.561 121.223 -0.003 0.000 2.395 55 L HA 0.187 4.527 4.340 0.001 0.000 0.269 55 L C -0.362 176.506 176.870 -0.003 0.000 1.133 55 L CA -1.390 53.448 54.840 -0.004 0.000 0.812 55 L CB 0.498 42.554 42.059 -0.005 0.000 1.125 55 L HN 0.442 nan 8.230 nan 0.000 0.452 56 P HA 0.075 nan 4.420 nan 0.000 0.231 56 P C -0.174 177.126 177.300 -0.001 0.000 1.168 56 P CA 0.458 63.557 63.100 -0.002 0.000 0.779 56 P CB 0.596 32.294 31.700 -0.004 0.000 0.844 57 A N -0.798 122.021 122.820 -0.002 0.000 2.549 57 A HA 0.639 4.960 4.320 0.001 0.000 0.297 57 A C 0.710 178.292 177.584 -0.002 0.000 1.061 57 A CA -0.034 52.003 52.037 -0.000 0.000 0.690 57 A CB 1.333 20.332 19.000 -0.002 0.000 1.287 57 A HN -0.049 nan 8.150 nan 0.000 0.402 58 A N 1.259 124.080 122.820 0.001 0.000 2.021 58 A HA 0.439 4.759 4.320 0.001 0.000 0.216 58 A C 0.690 178.270 177.584 -0.007 0.000 1.163 58 A CA 1.011 53.047 52.037 -0.001 0.000 0.676 58 A CB -0.109 18.892 19.000 0.002 0.000 0.818 58 A HN 0.600 nan 8.150 nan 0.000 0.453 59 L N -0.078 121.140 121.223 -0.007 0.000 2.313 59 L HA 0.417 4.757 4.340 0.001 0.000 0.268 59 L C -2.252 174.599 176.870 -0.031 0.000 1.010 59 L CA -1.905 52.923 54.840 -0.020 0.000 0.814 59 L CB 0.776 42.826 42.059 -0.015 0.000 1.304 59 L HN 0.056 nan 8.230 nan 0.000 0.441 60 P HA 0.036 nan 4.420 nan 0.000 0.269 60 P C 0.774 178.042 177.300 -0.053 0.000 1.215 60 P CA -0.071 62.998 63.100 -0.053 0.000 0.780 60 P CB 0.621 32.279 31.700 -0.070 0.000 0.898 61 G N 2.209 110.984 108.800 -0.043 0.000 2.547 61 G HA2 -0.363 3.597 3.960 0.001 0.000 0.221 61 G HA3 -0.363 3.597 3.960 0.001 0.000 0.221 61 G C 1.611 176.482 174.900 -0.048 0.000 1.140 61 G CA 1.091 46.169 45.100 -0.037 0.000 0.760 61 G HN 0.639 nan 8.290 nan 0.000 0.583 62 A N 0.065 122.843 122.820 -0.070 0.000 1.978 62 A HA 0.102 4.422 4.320 0.001 0.000 0.220 62 A C 2.349 179.862 177.584 -0.118 0.000 1.170 62 A CA 1.548 53.530 52.037 -0.091 0.000 0.636 62 A CB -0.225 18.705 19.000 -0.116 0.000 0.810 62 A HN 0.425 nan 8.150 nan 0.000 0.448 63 L N -1.617 119.526 121.223 -0.134 0.000 2.575 63 L HA 0.279 4.620 4.340 0.001 0.000 0.228 63 L C 1.367 178.232 176.870 -0.008 0.000 1.075 63 L CA 0.086 54.843 54.840 -0.138 0.000 0.867 63 L CB -0.356 41.553 42.059 -0.250 0.000 1.097 63 L HN 0.284 nan 8.230 nan 0.000 0.485 64 A N 0.807 123.620 122.820 -0.013 0.000 2.567 64 A HA 0.341 4.662 4.320 0.001 0.000 0.240 64 A C 1.431 179.033 177.584 0.030 0.000 1.053 64 A CA 0.966 53.012 52.037 0.016 0.000 0.755 64 A CB -0.429 18.572 19.000 0.000 0.000 0.978 64 A HN 0.637 nan 8.150 nan 0.000 0.507 65 G N 1.211 110.042 108.800 0.052 0.000 2.175 65 G HA2 -0.117 3.843 3.960 0.001 0.000 0.244 65 G HA3 -0.117 3.843 3.960 0.001 0.000 0.244 65 G C 0.462 175.377 174.900 0.025 0.000 0.982 65 G CA 0.919 46.039 45.100 0.034 0.000 0.641 65 G HN 2.287 nan 8.290 nan 0.000 0.527 66 S N -0.906 114.852 115.700 0.096 0.000 2.648 66 S HA 0.824 5.294 4.470 0.001 0.000 0.305 66 S C -0.570 174.196 174.600 0.276 0.000 1.094 66 S CA -0.649 57.615 58.200 0.106 0.000 0.983 66 S CB 1.905 65.222 63.200 0.195 0.000 1.101 66 S HN 0.480 nan 8.310 nan 0.000 0.514 67 H N -0.377 118.703 119.070 0.016 0.000 2.569 67 H HA 0.658 5.215 4.556 0.001 0.000 0.357 67 H C 0.141 175.280 175.328 -0.314 0.000 1.153 67 H CA -1.093 54.922 56.048 -0.056 0.000 1.193 67 H CB 1.810 31.532 29.762 -0.068 0.000 1.602 67 H HN 0.969 nan 8.280 nan 0.000 0.523 68 A N 3.539 126.222 122.820 -0.229 0.000 2.462 68 A HA 0.194 4.514 4.320 0.001 0.000 0.243 68 A C -2.017 175.336 177.584 -0.384 0.000 1.076 68 A CA -1.062 50.582 52.037 -0.655 0.000 0.773 68 A CB -0.319 18.606 19.000 -0.126 0.000 1.010 68 A HN 0.481 nan 8.150 nan 0.000 0.493 69 P HA 0.211 nan 4.420 nan 0.000 0.274 69 P C -0.765 176.499 177.300 -0.060 0.000 1.237 69 P CA -0.416 62.575 63.100 -0.183 0.000 0.793 69 P CB 0.515 32.115 31.700 -0.166 0.000 0.977 70 R N 1.507 121.958 120.500 -0.081 0.000 2.438 70 R HA 0.323 4.664 4.340 0.001 0.000 0.287 70 R C 0.165 176.374 176.300 -0.152 0.000 1.077 70 R CA -0.662 55.373 56.100 -0.109 0.000 1.034 70 R CB -0.404 29.844 30.300 -0.088 0.000 0.993 70 R HN 0.548 nan 8.270 nan 0.000 0.459 71 L N 5.903 126.963 121.223 -0.270 0.000 2.361 71 L HA 0.192 4.533 4.340 0.001 0.000 0.278 71 L C -1.507 175.264 176.870 -0.165 0.000 1.113 71 L CA -1.612 53.035 54.840 -0.322 0.000 0.849 71 L CB 0.791 42.534 42.059 -0.526 0.000 1.155 71 L HN 0.280 nan 8.230 nan 0.000 0.452 72 P HA 0.150 nan 4.420 nan 0.000 0.271 72 P C -1.063 176.232 177.300 -0.009 0.000 1.220 72 P CA -0.072 63.009 63.100 -0.032 0.000 0.768 72 P CB 0.897 32.601 31.700 0.007 0.000 0.848 73 L N 2.608 123.822 121.223 -0.014 0.000 2.322 73 L HA 0.629 4.970 4.340 0.001 0.000 0.281 73 L C 0.788 177.661 176.870 0.006 0.000 1.014 73 L CA -0.898 53.941 54.840 -0.002 0.000 0.815 73 L CB 1.843 43.890 42.059 -0.020 0.000 1.247 73 L HN 0.405 nan 8.230 nan 0.000 0.421 74 A N 2.173 125.004 122.820 0.018 0.000 2.274 74 A HA 0.732 5.052 4.320 0.001 0.000 0.297 74 A C 1.132 178.719 177.584 0.005 0.000 1.191 74 A CA 0.388 52.431 52.037 0.011 0.000 0.889 74 A CB 0.606 19.615 19.000 0.014 0.000 1.294 74 A HN 0.858 nan 8.150 nan 0.000 0.506 75 A N -0.635 122.186 122.820 0.000 0.000 1.902 75 A HA 0.153 4.474 4.320 0.001 0.000 0.217 75 A C 1.926 179.511 177.584 0.002 0.000 1.181 75 A CA 1.865 53.901 52.037 -0.001 0.000 0.623 75 A CB -1.277 17.721 19.000 -0.004 0.000 0.818 75 A HN 1.569 nan 8.150 nan 0.000 0.443 76 G N -1.282 107.520 108.800 0.004 0.000 3.135 76 G HA2 0.327 4.287 3.960 0.001 0.000 0.208 76 G HA3 0.327 4.287 3.960 0.001 0.000 0.208 76 G C 1.200 176.108 174.900 0.013 0.000 1.212 76 G CA 0.533 45.638 45.100 0.008 0.000 0.928 76 G HN 1.603 nan 8.290 nan 0.000 0.500 77 G N -0.471 108.335 108.800 0.011 0.000 2.180 77 G HA2 -0.323 3.637 3.960 0.001 0.000 0.263 77 G HA3 -0.323 3.637 3.960 0.001 0.000 0.263 77 G C 0.699 175.612 174.900 0.022 0.000 0.989 77 G CA 0.574 45.681 45.100 0.011 0.000 0.692 77 G HN 0.661 nan 8.290 nan 0.000 0.526 78 R N -0.988 119.533 120.500 0.035 0.000 2.782 78 R HA 0.621 4.962 4.340 0.001 0.000 0.258 78 R C 0.625 176.976 176.300 0.084 0.000 1.055 78 R CA -1.092 55.046 56.100 0.064 0.000 1.065 78 R CB 0.837 31.181 30.300 0.074 0.000 1.172 78 R HN 0.162 nan 8.270 nan 0.000 0.510 79 L N 1.893 123.204 121.223 0.146 0.000 2.513 79 L HA 0.067 4.407 4.340 0.001 0.000 0.272 79 L C 0.583 177.596 176.870 0.237 0.000 1.187 79 L CA -0.176 54.785 54.840 0.202 0.000 0.895 79 L CB 0.562 42.805 42.059 0.307 0.000 1.147 79 L HN 0.670 nan 8.230 nan 0.000 0.483 80 A N 5.408 128.320 122.820 0.154 0.000 2.491 80 A HA 0.164 4.485 4.320 0.001 0.000 0.261 80 A C 0.577 178.260 177.584 0.166 0.000 1.101 80 A CA -0.296 51.801 52.037 0.101 0.000 0.772 80 A CB -0.099 18.935 19.000 0.055 0.000 1.043 80 A HN 0.761 nan 8.150 nan 0.000 0.501 81 R N 2.544 123.042 120.500 -0.003 0.000 3.641 81 R HA 0.104 4.445 4.340 0.001 0.000 0.189 81 R C 0.177 176.492 176.300 0.026 0.000 1.706 81 R CA 0.598 56.603 56.100 -0.158 0.000 1.311 81 R CB -0.687 29.278 30.300 -0.558 0.000 1.330 81 R HN 0.847 nan 8.270 nan 0.000 0.727 82 T N -3.767 110.896 114.554 0.181 0.000 2.926 82 T HA 0.242 4.592 4.350 0.001 0.000 0.289 82 T C 0.942 175.723 174.700 0.136 0.000 1.054 82 T CA -1.121 61.046 62.100 0.112 0.000 1.015 82 T CB 2.209 71.112 68.868 0.057 0.000 1.167 82 T HN 0.311 nan 8.240 nan 0.000 0.526 83 R N 0.010 120.532 120.500 0.036 0.000 2.241 83 R HA 0.026 4.366 4.340 0.001 0.000 0.224 83 R C 2.253 178.484 176.300 -0.115 0.000 1.101 83 R CA 1.162 57.220 56.100 -0.070 0.000 0.995 83 R CB -0.869 29.385 30.300 -0.077 0.000 0.870 83 R HN 0.795 nan 8.270 nan 0.000 0.463 84 A N 0.109 122.904 122.820 -0.041 0.000 2.024 84 A HA -0.106 4.214 4.320 0.001 0.000 0.220 84 A C 2.102 179.650 177.584 -0.060 0.000 1.164 84 A CA 1.418 53.426 52.037 -0.047 0.000 0.643 84 A CB -0.300 18.685 19.000 -0.025 0.000 0.806 84 A HN 0.218 nan 8.150 nan 0.000 0.451 85 V N 0.027 119.926 119.914 -0.025 0.000 2.358 85 V HA -0.241 3.879 4.120 0.001 0.000 0.246 85 V C 2.641 178.664 176.094 -0.118 0.000 1.047 85 V CA 2.214 64.499 62.300 -0.025 0.000 1.035 85 V CB -0.775 31.143 31.823 0.157 0.000 0.658 85 V HN 0.703 nan 8.190 nan 0.000 0.452 86 R N 0.200 120.392 120.500 -0.515 0.000 2.092 86 R HA -0.166 4.174 4.340 0.001 0.000 0.231 86 R C 2.213 178.364 176.300 -0.250 0.000 1.119 86 R CA 1.728 57.299 56.100 -0.881 0.000 0.970 86 R CB -0.176 29.127 30.300 -1.662 0.000 0.864 86 R HN 0.624 nan 8.270 nan 0.000 0.440 87 E N -0.234 119.860 120.200 -0.176 0.000 2.153 87 E HA -0.218 4.133 4.350 0.001 0.000 0.194 87 E C 1.691 178.293 176.600 0.003 0.000 0.988 87 E CA 1.239 57.607 56.400 -0.053 0.000 0.811 87 E CB -0.251 29.418 29.700 -0.053 0.000 0.746 87 E HN 0.323 nan 8.360 nan 0.000 0.466 88 F N 0.931 120.766 119.950 -0.192 0.000 2.075 88 F HA -0.224 4.304 4.527 0.001 0.000 0.297 88 F C 1.776 177.472 175.800 -0.174 0.000 1.113 88 F CA 1.443 59.280 58.000 -0.271 0.000 1.218 88 F CB -0.286 38.408 39.000 -0.510 0.000 0.984 88 F HN -0.118 nan 8.300 nan 0.000 0.472 89 F N 1.049 120.974 119.950 -0.043 0.000 2.146 89 F HA -0.154 4.373 4.527 0.001 0.000 0.298 89 F C 2.395 178.205 175.800 0.017 0.000 1.096 89 F CA 1.584 59.562 58.000 -0.036 0.000 1.275 89 F CB -1.134 38.130 39.000 0.440 0.000 1.008 89 F HN -0.018 nan 8.300 nan 0.000 0.480 90 D N -1.073 119.507 120.400 0.299 0.000 2.218 90 D HA -0.186 4.455 4.640 0.001 0.000 0.204 90 D C 0.931 177.279 176.300 0.080 0.000 0.976 90 D CA 0.675 54.803 54.000 0.213 0.000 0.853 90 D CB -0.654 40.269 40.800 0.205 0.000 0.939 90 D HN 0.228 nan 8.370 nan 0.000 0.481 94 T N -1.873 112.585 114.554 -0.160 0.000 3.072 94 T HA 0.060 4.411 4.350 0.001 0.000 0.266 94 T C 1.361 175.977 174.700 -0.140 0.000 1.127 94 T CA 0.997 63.019 62.100 -0.130 0.000 1.107 94 T CB 0.121 68.906 68.868 -0.137 0.000 0.910 94 T HN 0.284 nan 8.240 nan 0.000 0.513 95 A N 1.467 124.182 122.820 -0.177 0.000 2.308 95 A HA 0.187 4.508 4.320 0.001 0.000 0.217 95 A C 2.307 179.826 177.584 -0.109 0.000 1.216 95 A CA 0.358 52.306 52.037 -0.147 0.000 0.864 95 A CB -0.456 18.435 19.000 -0.182 0.000 0.902 95 A HN 0.733 nan 8.150 nan 0.000 0.499 96 Q N -0.591 119.145 119.800 -0.105 0.000 2.248 96 Q HA -0.129 4.211 4.340 0.001 0.000 0.208 96 Q C 1.558 177.518 176.000 -0.067 0.000 0.984 96 Q CA 1.726 57.477 55.803 -0.087 0.000 0.875 96 Q CB -0.723 27.949 28.738 -0.110 0.000 0.910 96 Q HN 0.381 nan 8.270 nan 0.000 0.433 97 G N 0.628 109.391 108.800 -0.061 0.000 2.650 97 G HA2 -0.119 3.841 3.960 0.001 0.000 0.214 97 G HA3 -0.119 3.841 3.960 0.001 0.000 0.214 97 G C 0.742 175.617 174.900 -0.041 0.000 1.136 97 G CA 0.335 45.408 45.100 -0.045 0.000 0.789 97 G HN 0.499 nan 8.290 nan 0.000 0.536 98 E N -0.761 119.410 120.200 -0.048 0.000 2.526 98 E HA 0.321 4.671 4.350 0.001 0.000 0.208 98 E C -0.147 176.429 176.600 -0.040 0.000 0.997 98 E CA -0.171 56.204 56.400 -0.042 0.000 0.961 98 E CB 0.764 30.435 29.700 -0.047 0.000 1.030 98 E HN 0.266 nan 8.360 nan 0.000 0.483 99 L N 0.788 121.986 121.223 -0.042 0.000 2.371 99 L HA 0.375 4.716 4.340 0.001 0.000 0.262 99 L C 0.371 177.226 176.870 -0.025 0.000 1.006 99 L CA -1.142 53.678 54.840 -0.034 0.000 0.818 99 L CB 2.027 44.062 42.059 -0.041 0.000 1.354 99 L HN -0.053 nan 8.230 nan 0.000 0.415 100 T N -2.504 112.040 114.554 -0.016 0.000 2.868 100 T HA 0.231 4.582 4.350 0.001 0.000 0.292 100 T C -2.016 172.683 174.700 -0.002 0.000 1.028 100 T CA -1.456 60.638 62.100 -0.010 0.000 1.059 100 T CB 1.198 70.063 68.868 -0.004 0.000 0.991 100 T HN 0.333 nan 8.240 nan 0.000 0.531 101 P HA -0.086 nan 4.420 nan 0.000 0.216 101 P C 1.640 178.964 177.300 0.040 0.000 1.150 101 P CA 1.559 64.667 63.100 0.012 0.000 0.843 101 P CB -0.253 31.447 31.700 -0.001 0.000 0.787 102 A N -0.134 122.704 122.820 0.030 0.000 1.873 102 A HA -0.084 4.237 4.320 0.001 0.000 0.215 102 A C 2.323 179.933 177.584 0.043 0.000 1.186 102 A CA 2.006 54.067 52.037 0.041 0.000 0.616 102 A CB -1.587 17.428 19.000 0.026 0.000 0.823 102 A HN 0.189 nan 8.150 nan 0.000 0.442 103 A N -0.534 122.299 122.820 0.023 0.000 1.933 103 A HA -0.027 4.293 4.320 0.001 0.000 0.218 103 A C 2.129 179.719 177.584 0.010 0.000 1.175 103 A CA 1.732 53.775 52.037 0.011 0.000 0.628 103 A CB -0.598 18.399 19.000 -0.004 0.000 0.814 103 A HN 0.679 nan 8.150 nan 0.000 0.444 104 L N 0.387 121.622 121.223 0.020 0.000 2.017 104 L HA -0.163 4.178 4.340 0.001 0.000 0.208 104 L C 1.955 178.863 176.870 0.062 0.000 1.073 104 L CA 2.854 57.705 54.840 0.020 0.000 0.745 104 L CB -0.785 41.298 42.059 0.040 0.000 0.894 104 L HN 0.494 nan 8.230 nan 0.000 0.432 105 D N -0.731 119.766 120.400 0.162 0.000 2.123 105 D HA -0.201 4.440 4.640 0.001 0.000 0.196 105 D C 2.114 178.492 176.300 0.130 0.000 0.992 105 D CA 1.468 55.630 54.000 0.271 0.000 0.833 105 D CB -0.056 40.919 40.800 0.292 0.000 0.954 105 D HN 0.468 nan 8.370 nan 0.000 0.455 106 A N -0.086 122.780 122.820 0.077 0.000 1.933 106 A HA -0.107 4.214 4.320 0.001 0.000 0.218 106 A C 2.130 179.717 177.584 0.005 0.000 1.175 106 A CA 1.383 53.446 52.037 0.043 0.000 0.628 106 A CB -0.877 18.141 19.000 0.031 0.000 0.814 106 A HN 0.402 nan 8.150 nan 0.000 0.444 107 L N 0.049 121.258 121.223 -0.023 0.000 1.994 107 L HA -0.112 4.229 4.340 0.001 0.000 0.208 107 L C 2.388 179.203 176.870 -0.092 0.000 1.071 107 L CA 2.091 56.897 54.840 -0.058 0.000 0.745 107 L CB -0.699 41.309 42.059 -0.086 0.000 0.892 107 L HN 0.151 nan 8.230 nan 0.000 0.431 108 V N 0.114 119.921 119.914 -0.179 0.000 2.332 108 V HA -0.318 3.803 4.120 0.001 0.000 0.248 108 V C 2.749 178.777 176.094 -0.110 0.000 1.055 108 V CA 2.225 64.354 62.300 -0.285 0.000 1.038 108 V CB -0.777 30.574 31.823 -0.786 0.000 0.651 108 V HN 0.466 nan 8.190 nan 0.000 0.450 109 R N -0.433 120.031 120.500 -0.061 0.000 2.081 109 R HA -0.176 4.165 4.340 0.001 0.000 0.235 109 R C 2.555 178.872 176.300 0.029 0.000 1.131 109 R CA 1.769 57.884 56.100 0.024 0.000 0.960 109 R CB -0.386 29.953 30.300 0.063 0.000 0.856 109 R HN 0.436 nan 8.270 nan 0.000 0.436 110 R N 0.916 121.426 120.500 0.016 0.000 2.075 110 R HA -0.114 4.227 4.340 0.001 0.000 0.232 110 R C 1.838 178.157 176.300 0.033 0.000 1.126 110 R CA 1.314 57.424 56.100 0.018 0.000 0.963 110 R CB 0.106 30.410 30.300 0.007 0.000 0.858 110 R HN 0.191 nan 8.270 nan 0.000 0.435 111 E N 0.510 120.745 120.200 0.059 0.000 2.072 111 E HA -0.188 4.162 4.350 0.001 0.000 0.191 111 E C 2.098 178.799 176.600 0.169 0.000 0.985 111 E CA 1.195 57.681 56.400 0.143 0.000 0.801 111 E CB -0.104 29.706 29.700 0.185 0.000 0.750 111 E HN 0.464 nan 8.360 nan 0.000 0.452 112 I N 1.262 121.920 120.570 0.147 0.000 2.179 112 I HA -0.250 3.921 4.170 0.001 0.000 0.242 112 I C 2.600 178.686 176.117 -0.052 0.000 1.088 112 I CA 1.055 62.336 61.300 -0.031 0.000 1.357 112 I CB -0.382 37.623 38.000 0.008 0.000 1.051 112 I HN 0.002 nan 8.210 nan 0.000 0.409 113 A N 0.804 123.621 122.820 -0.005 0.000 1.933 113 A HA -0.181 4.140 4.320 0.001 0.000 0.218 113 A C 2.548 180.119 177.584 -0.023 0.000 1.175 113 A CA 1.841 53.872 52.037 -0.010 0.000 0.628 113 A CB -0.817 18.186 19.000 0.006 0.000 0.814 113 A HN 0.445 nan 8.150 nan 0.000 0.444 114 A N -0.898 121.912 122.820 -0.016 0.000 1.940 114 A HA -0.229 4.091 4.320 0.001 0.000 0.219 114 A C 2.139 179.694 177.584 -0.048 0.000 1.176 114 A CA 1.803 53.825 52.037 -0.025 0.000 0.631 114 A CB -0.432 18.560 19.000 -0.013 0.000 0.814 114 A HN 0.686 nan 8.150 nan 0.000 0.446 115 Q N -1.233 118.522 119.800 -0.075 0.000 2.226 115 Q HA 0.234 4.575 4.340 0.001 0.000 0.199 115 Q C 0.835 176.774 176.000 -0.101 0.000 0.945 115 Q CA 0.718 56.456 55.803 -0.107 0.000 0.861 115 Q CB 0.107 28.736 28.738 -0.182 0.000 0.953 115 Q HN 0.623 nan 8.270 nan 0.000 0.490 116 L N 0.811 121.973 121.223 -0.101 0.000 3.110 116 L HA 0.294 4.635 4.340 0.001 0.000 0.266 116 L C -0.365 176.478 176.870 -0.044 0.000 1.257 116 L CA -0.543 54.250 54.840 -0.077 0.000 1.038 116 L CB 0.456 42.457 42.059 -0.097 0.000 1.395 116 L HN -0.045 nan 8.230 nan 0.000 0.566 117 D N 2.452 122.831 120.400 -0.035 0.000 2.520 117 D HA 0.175 4.816 4.640 0.001 0.000 0.243 117 D C 1.119 177.411 176.300 -0.014 0.000 1.160 117 D CA 1.366 55.355 54.000 -0.019 0.000 0.877 117 D CB 0.856 41.646 40.800 -0.016 0.000 1.150 117 D HN 0.431 nan 8.370 nan 0.000 0.494 118 G N 2.782 111.579 108.800 -0.005 0.000 2.385 118 G HA2 -0.048 3.912 3.960 0.001 0.000 0.294 118 G HA3 -0.048 3.912 3.960 0.001 0.000 0.294 118 G C -0.065 174.833 174.900 -0.003 0.000 1.070 118 G CA 0.455 45.554 45.100 -0.002 0.000 1.172 118 G HN 0.978 nan 8.290 nan 0.000 0.516 119 S N -1.386 114.313 115.700 -0.001 0.000 2.567 119 S HA 0.768 5.238 4.470 0.001 0.000 0.270 119 S C -1.817 172.788 174.600 0.008 0.000 1.152 119 S CA -0.578 57.622 58.200 -0.000 0.000 0.835 119 S CB 2.127 65.320 63.200 -0.010 0.000 1.115 119 S HN -0.047 nan 8.310 nan 0.000 0.459 120 P HA 0.022 nan 4.420 nan 0.000 0.218 120 P C 1.635 178.954 177.300 0.032 0.000 1.148 120 P CA 1.883 64.999 63.100 0.026 0.000 0.822 120 P CB -0.149 31.567 31.700 0.027 0.000 0.784 121 A N -0.121 122.712 122.820 0.020 0.000 1.940 121 A HA -0.288 4.032 4.320 0.001 0.000 0.219 121 A C 2.391 179.980 177.584 0.007 0.000 1.176 121 A CA 1.857 53.904 52.037 0.017 0.000 0.631 121 A CB -1.368 17.626 19.000 -0.010 0.000 0.814 121 A HN 0.232 nan 8.150 nan 0.000 0.446 122 Q N -0.398 119.402 119.800 -0.001 0.000 2.061 122 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 122 Q C 2.164 178.188 176.000 0.042 0.000 0.984 122 Q CA 1.974 57.779 55.803 0.003 0.000 0.846 122 Q CB -0.392 28.347 28.738 0.002 0.000 0.902 122 Q HN 0.581 nan 8.270 nan 0.000 0.421 123 A N 0.596 123.445 122.820 0.048 0.000 1.933 123 A HA -0.227 4.094 4.320 0.001 0.000 0.218 123 A C 1.910 179.543 177.584 0.082 0.000 1.175 123 A CA 1.593 53.670 52.037 0.066 0.000 0.628 123 A CB -0.664 18.369 19.000 0.056 0.000 0.814 123 A HN 0.636 nan 8.150 nan 0.000 0.444 124 E N -0.248 119.999 120.200 0.079 0.000 2.077 124 E HA -0.123 4.227 4.350 0.001 0.000 0.193 124 E C 2.201 178.854 176.600 0.089 0.000 0.989 124 E CA 0.947 57.408 56.400 0.102 0.000 0.800 124 E CB -0.222 29.552 29.700 0.123 0.000 0.746 124 E HN 0.558 nan 8.360 nan 0.000 0.452 125 A N 0.930 123.798 122.820 0.080 0.000 1.902 125 A HA -0.155 4.166 4.320 0.001 0.000 0.217 125 A C 2.169 179.919 177.584 0.277 0.000 1.181 125 A CA 1.044 53.160 52.037 0.131 0.000 0.623 125 A CB -0.650 18.363 19.000 0.022 0.000 0.818 125 A HN 0.285 nan 8.150 nan 0.000 0.443 126 L N -0.706 120.649 121.223 0.219 0.000 2.191 126 L HA -0.120 4.221 4.340 0.001 0.000 0.212 126 L C 2.745 179.756 176.870 0.235 0.000 1.103 126 L CA 0.861 55.870 54.840 0.281 0.000 0.769 126 L CB -0.628 41.552 42.059 0.202 0.000 0.908 126 L HN 0.516 nan 8.230 nan 0.000 0.438 127 G N -0.475 108.409 108.800 0.139 0.000 2.404 127 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 127 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 127 G C 1.564 176.469 174.900 0.008 0.000 1.174 127 G CA 0.801 45.946 45.100 0.075 0.000 0.780 127 G HN 0.181 nan 8.290 nan 0.000 0.537 128 V N 0.264 120.142 119.914 -0.060 0.000 2.407 128 V HA -0.176 3.945 4.120 0.001 0.000 0.248 128 V C 2.261 178.248 176.094 -0.178 0.000 1.055 128 V CA 1.699 63.832 62.300 -0.278 0.000 1.049 128 V CB -0.733 30.787 31.823 -0.506 0.000 0.662 128 V HN 0.658 nan 8.190 nan 0.000 0.455 129 W N 1.556 122.679 121.300 -0.294 0.000 2.321 129 W HA -0.339 4.322 4.660 0.001 0.000 0.306 129 W C 2.747 179.184 176.519 -0.136 0.000 1.217 129 W CA 2.440 59.565 57.345 -0.366 0.000 1.257 129 W CB -0.064 29.371 29.460 -0.042 0.000 1.145 129 W HN 0.279 nan 8.180 nan 0.000 0.509 130 R N 0.894 121.291 120.500 -0.172 0.000 2.073 130 R HA -0.157 4.184 4.340 0.001 0.000 0.234 130 R C 2.092 178.272 176.300 -0.199 0.000 1.134 130 R CA 1.870 57.816 56.100 -0.257 0.000 0.952 130 R CB -1.429 28.812 30.300 -0.098 0.000 0.850 130 R HN 0.387 nan 8.270 nan 0.000 0.433 131 R N -1.546 118.883 120.500 -0.119 0.000 2.115 131 R HA -0.008 4.333 4.340 0.001 0.000 0.230 131 R C 2.222 178.528 176.300 0.010 0.000 1.111 131 R CA 1.457 57.518 56.100 -0.065 0.000 0.976 131 R CB -0.375 29.878 30.300 -0.077 0.000 0.870 131 R HN 0.736 nan 8.270 nan 0.000 0.445 132 Y N 1.929 122.104 120.300 -0.207 0.000 2.163 132 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 132 Y C 2.589 178.540 175.900 0.084 0.000 1.136 132 Y CA 1.336 59.394 58.100 -0.070 0.000 1.147 132 Y CB 0.118 38.569 38.460 -0.016 0.000 0.987 132 Y HN 0.022 nan 8.280 nan 0.000 0.509 133 R N 0.501 120.903 120.500 -0.163 0.000 2.152 133 R HA -0.098 4.242 4.340 0.001 0.000 0.232 133 R C 2.089 178.374 176.300 -0.025 0.000 1.117 133 R CA 1.103 57.063 56.100 -0.234 0.000 0.981 133 R CB -0.789 29.050 30.300 -0.769 0.000 0.870 133 R HN 0.273 nan 8.270 nan 0.000 0.451 134 A N 0.999 123.798 122.820 -0.035 0.000 1.969 134 A HA -0.181 4.140 4.320 0.001 0.000 0.218 134 A C 1.985 179.599 177.584 0.050 0.000 1.169 134 A CA 0.996 53.029 52.037 -0.007 0.000 0.635 134 A CB -0.723 18.266 19.000 -0.018 0.000 0.810 134 A HN 0.568 nan 8.150 nan 0.000 0.445 135 Y N -0.331 119.952 120.300 -0.029 0.000 2.145 135 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 135 Y C 1.854 177.660 175.900 -0.156 0.000 1.145 135 Y CA 1.980 60.030 58.100 -0.084 0.000 1.148 135 Y CB -0.533 37.905 38.460 -0.038 0.000 0.981 135 Y HN 0.275 nan 8.280 nan 0.000 0.507 136 F N 0.681 120.718 119.950 0.145 0.000 2.171 136 F HA -0.158 4.369 4.527 0.001 0.000 0.300 136 F C 2.001 177.753 175.800 -0.080 0.000 1.090 136 F CA 1.764 59.775 58.000 0.019 0.000 1.293 136 F CB -0.542 38.447 39.000 -0.018 0.000 1.013 136 F HN 0.081 nan 8.300 nan 0.000 0.486 137 D N 0.052 120.508 120.400 0.094 0.000 2.117 137 D HA -0.101 4.539 4.640 0.001 0.000 0.198 137 D C 2.159 178.431 176.300 -0.045 0.000 0.982 137 D CA 1.312 55.318 54.000 0.011 0.000 0.828 137 D CB -0.347 40.446 40.800 -0.013 0.000 0.967 137 D HN 0.199 nan 8.370 nan 0.000 0.464 138 A N 0.072 122.837 122.820 -0.091 0.000 2.206 138 A HA 0.080 4.401 4.320 0.001 0.000 0.211 138 A C 1.906 179.366 177.584 -0.207 0.000 1.158 138 A CA 0.163 52.119 52.037 -0.134 0.000 0.761 138 A CB -0.552 18.366 19.000 -0.136 0.000 0.801 138 A HN 0.283 nan 8.150 nan 0.000 0.473 139 L N -0.985 120.087 121.223 -0.251 0.000 2.217 139 L HA 0.142 4.482 4.340 0.001 0.000 0.211 139 L C 1.687 178.473 176.870 -0.140 0.000 1.107 139 L CA 0.599 55.268 54.840 -0.286 0.000 0.783 139 L CB -0.340 41.540 42.059 -0.299 0.000 0.919 139 L HN 0.407 nan 8.230 nan 0.000 0.442 149 L N 2.448 123.671 121.223 0.000 0.000 4.114 149 L HA 0.799 5.139 4.340 0.001 0.000 0.398 149 L C 1.732 178.603 176.870 0.001 0.000 1.159 149 L CA 1.206 56.046 54.840 0.000 0.000 1.399 149 L CB 0.168 42.227 42.059 -0.000 0.000 1.605 149 L HN 2.746 nan 8.230 nan 0.000 0.629 150 G N -0.238 108.563 108.800 0.002 0.000 2.323 150 G HA2 0.186 4.147 3.960 0.001 0.000 0.292 150 G HA3 0.186 4.147 3.960 0.001 0.000 0.292 150 G C -0.047 174.855 174.900 0.002 0.000 1.040 150 G CA 1.297 46.398 45.100 0.002 0.000 0.942 150 G HN 2.021 nan 8.290 nan 0.000 0.506 151 D N -0.678 119.724 120.400 0.002 0.000 2.560 151 D HA 1.005 5.646 4.640 0.001 0.000 0.277 151 D C 0.820 177.122 176.300 0.003 0.000 1.194 151 D CA 0.811 54.813 54.000 0.002 0.000 1.092 151 D CB 0.256 41.057 40.800 0.002 0.000 1.169 151 D HN 1.188 nan 8.370 nan 0.000 0.607 152 K N -2.112 118.290 120.400 0.003 0.000 2.318 152 K HA 0.845 5.165 4.320 0.001 0.000 0.243 152 K C 0.483 177.086 176.600 0.005 0.000 1.047 152 K CA 0.326 56.616 56.287 0.004 0.000 0.937 152 K CB -0.388 32.115 32.500 0.004 0.000 1.225 152 K HN 1.812 nan 8.250 nan 0.000 0.506 153 L N 1.859 123.085 121.223 0.006 0.000 2.309 153 L HA 0.640 4.980 4.340 0.001 0.000 0.282 153 L C -0.172 176.701 176.870 0.005 0.000 1.036 153 L CA -0.749 54.094 54.840 0.006 0.000 0.806 153 L CB 0.873 42.937 42.059 0.008 0.000 1.220 153 L HN 0.964 nan 8.230 nan 0.000 0.429 154 D N 1.561 121.964 120.400 0.005 0.000 2.505 154 D HA 0.369 5.009 4.640 0.001 0.000 0.250 154 D C -2.606 173.696 176.300 0.004 0.000 1.164 154 D CA -1.654 52.348 54.000 0.003 0.000 0.870 154 D CB 1.876 42.678 40.800 0.002 0.000 1.160 154 D HN 0.251 nan 8.370 nan 0.000 0.549 155 P HA -0.106 nan 4.420 nan 0.000 0.224 155 P C 1.184 178.486 177.300 0.003 0.000 1.142 155 P CA 1.316 64.419 63.100 0.005 0.000 0.778 155 P CB 0.339 32.040 31.700 0.003 0.000 0.764 156 A N 0.193 123.014 122.820 0.001 0.000 1.840 156 A HA -0.030 4.291 4.320 0.001 0.000 0.214 156 A C 2.315 179.898 177.584 -0.000 0.000 1.198 156 A CA 1.827 53.864 52.037 -0.000 0.000 0.608 156 A CB -1.525 17.474 19.000 -0.001 0.000 0.839 156 A HN 0.191 nan 8.150 nan 0.000 0.443 157 A N -0.398 122.421 122.820 -0.000 0.000 1.877 157 A HA -0.147 4.173 4.320 0.001 0.000 0.216 157 A C 2.275 179.859 177.584 -0.001 0.000 1.186 157 A CA 1.920 53.956 52.037 -0.002 0.000 0.620 157 A CB -0.643 18.356 19.000 -0.002 0.000 0.822 157 A HN 0.537 nan 8.150 nan 0.000 0.443 158 M N -1.167 118.435 119.600 0.003 0.000 2.202 158 M HA -0.184 4.297 4.480 0.001 0.000 0.262 158 M C 2.388 178.692 176.300 0.006 0.000 1.063 158 M CA 1.441 56.744 55.300 0.006 0.000 1.097 158 M CB -0.313 32.293 32.600 0.011 0.000 1.382 158 M HN 0.414 nan 8.290 nan 0.000 0.413 159 Q N 0.889 120.692 119.800 0.005 0.000 2.123 159 Q HA -0.044 4.297 4.340 0.001 0.000 0.199 159 Q C 1.914 177.915 176.000 0.002 0.000 0.966 159 Q CA 1.392 57.199 55.803 0.006 0.000 0.845 159 Q CB -0.190 28.551 28.738 0.005 0.000 0.907 159 Q HN 0.580 nan 8.270 nan 0.000 0.439 160 L N -0.259 120.963 121.223 -0.002 0.000 2.072 160 L HA -0.096 4.245 4.340 0.001 0.000 0.205 160 L C 2.511 179.374 176.870 -0.012 0.000 1.079 160 L CA 0.968 55.805 54.840 -0.006 0.000 0.752 160 L CB -0.747 41.307 42.059 -0.008 0.000 0.906 160 L HN 0.085 nan 8.230 nan 0.000 0.436 161 A N 0.605 123.418 122.820 -0.013 0.000 1.908 161 A HA -0.182 4.139 4.320 0.001 0.000 0.218 161 A C 2.263 179.831 177.584 -0.026 0.000 1.181 161 A CA 1.554 53.578 52.037 -0.021 0.000 0.627 161 A CB -0.768 18.223 19.000 -0.016 0.000 0.818 161 A HN 0.379 nan 8.150 nan 0.000 0.445 162 L N -0.771 120.443 121.223 -0.015 0.000 2.141 162 L HA -0.150 4.191 4.340 0.001 0.000 0.209 162 L C 2.799 179.660 176.870 -0.014 0.000 1.094 162 L CA 1.420 56.251 54.840 -0.014 0.000 0.763 162 L CB -1.090 40.973 42.059 0.007 0.000 0.908 162 L HN 0.623 nan 8.230 nan 0.000 0.437 163 D N -0.644 119.750 120.400 -0.010 0.000 2.183 163 D HA -0.170 4.471 4.640 0.001 0.000 0.203 163 D C 2.036 178.325 176.300 -0.018 0.000 0.969 163 D CA 1.193 55.189 54.000 -0.007 0.000 0.842 163 D CB -0.238 40.559 40.800 -0.004 0.000 0.957 163 D HN 0.527 nan 8.370 nan 0.000 0.484 164 Q N -0.566 119.215 119.800 -0.031 0.000 1.994 164 Q HA -0.027 4.314 4.340 0.001 0.000 0.198 164 Q C 2.662 178.622 176.000 -0.068 0.000 0.976 164 Q CA 0.849 56.624 55.803 -0.046 0.000 0.828 164 Q CB -0.065 28.641 28.738 -0.053 0.000 0.894 164 Q HN 0.426 nan 8.270 nan 0.000 0.432 165 R N 0.681 121.130 120.500 -0.084 0.000 2.117 165 R HA -0.144 4.196 4.340 0.001 0.000 0.243 165 R C 2.249 178.501 176.300 -0.081 0.000 1.143 165 R CA 1.242 57.267 56.100 -0.125 0.000 0.968 165 R CB -0.469 29.749 30.300 -0.137 0.000 0.863 165 R HN 0.224 nan 8.270 nan 0.000 0.444 166 A N 1.167 123.962 122.820 -0.042 0.000 1.969 166 A HA -0.049 4.271 4.320 0.001 0.000 0.218 166 A C 2.347 179.950 177.584 0.031 0.000 1.169 166 A CA 1.486 53.530 52.037 0.012 0.000 0.635 166 A CB -0.448 18.567 19.000 0.024 0.000 0.810 166 A HN 0.395 nan 8.150 nan 0.000 0.445 167 A N -0.042 122.778 122.820 0.000 0.000 1.873 167 A HA 0.011 4.332 4.320 0.001 0.000 0.215 167 A C 2.141 179.726 177.584 0.002 0.000 1.186 167 A CA 1.370 53.407 52.037 -0.000 0.000 0.616 167 A CB -0.580 18.409 19.000 -0.019 0.000 0.823 167 A HN 0.458 nan 8.150 nan 0.000 0.442 168 L N -0.635 120.567 121.223 -0.033 0.000 2.017 168 L HA -0.207 4.134 4.340 0.001 0.000 0.208 168 L C 3.107 180.029 176.870 0.086 0.000 1.073 168 L CA 1.126 55.932 54.840 -0.058 0.000 0.745 168 L CB -0.690 41.217 42.059 -0.254 0.000 0.894 168 L HN 0.431 nan 8.230 nan 0.000 0.432 169 A N 0.098 123.046 122.820 0.213 0.000 1.948 169 A HA -0.255 4.066 4.320 0.001 0.000 0.220 169 A C 1.865 179.572 177.584 0.204 0.000 1.177 169 A CA 2.238 54.494 52.037 0.364 0.000 0.636 169 A CB -0.541 18.695 19.000 0.394 0.000 0.815 169 A HN 0.399 nan 8.150 nan 0.000 0.449 170 D N -0.831 119.645 120.400 0.127 0.000 2.149 170 D HA 0.009 4.650 4.640 0.001 0.000 0.201 170 D C 2.468 178.804 176.300 0.060 0.000 0.972 170 D CA 1.849 55.897 54.000 0.080 0.000 0.835 170 D CB -0.367 40.466 40.800 0.055 0.000 0.966 170 D HN 0.506 nan 8.370 nan 0.000 0.476 171 R N 0.629 121.160 120.500 0.052 0.000 2.093 171 R HA -0.006 4.335 4.340 0.001 0.000 0.224 171 R C 2.288 178.614 176.300 0.042 0.000 1.101 171 R CA 1.898 58.017 56.100 0.033 0.000 0.979 171 R CB -1.744 28.563 30.300 0.011 0.000 0.877 171 R HN 0.472 nan 8.270 nan 0.000 0.441 172 T N -1.513 113.084 114.554 0.072 0.000 2.866 172 T HA 0.121 4.472 4.350 0.001 0.000 0.250 172 T C 2.148 176.890 174.700 0.071 0.000 1.033 172 T CA 1.161 63.310 62.100 0.082 0.000 1.145 172 T CB -0.116 68.837 68.868 0.141 0.000 0.866 172 T HN 0.243 nan 8.240 nan 0.000 0.434 173 L N 0.885 122.157 121.223 0.083 0.000 2.270 173 L HA 0.307 4.647 4.340 0.001 0.000 0.210 173 L C 2.445 179.348 176.870 0.054 0.000 1.104 173 L CA 0.561 55.392 54.840 -0.014 0.000 0.804 173 L CB -1.223 40.742 42.059 -0.157 0.000 0.937 173 L HN 0.683 nan 8.230 nan 0.000 0.450 174 G N 0.993 109.830 108.800 0.061 0.000 2.698 174 G HA2 -0.554 3.406 3.960 0.001 0.000 0.337 174 G HA3 -0.554 3.406 3.960 0.001 0.000 0.337 174 G C 1.087 175.997 174.900 0.016 0.000 1.196 174 G CA 1.464 46.591 45.100 0.045 0.000 0.965 174 G HN 0.344 nan 8.290 nan 0.000 0.550 175 E N -0.689 119.500 120.200 -0.018 0.000 2.209 175 E HA -0.059 4.291 4.350 0.001 0.000 0.196 175 E C 2.053 178.487 176.600 -0.277 0.000 0.993 175 E CA 1.954 58.258 56.400 -0.161 0.000 0.819 175 E CB -0.600 28.958 29.700 -0.235 0.000 0.745 175 E HN 0.797 nan 8.360 nan 0.000 0.477 176 W N -0.596 120.618 121.300 -0.143 0.000 3.290 176 W HA 0.543 5.204 4.660 0.001 0.000 0.287 176 W C 2.522 178.880 176.519 -0.267 0.000 1.288 176 W CA 0.179 57.376 57.345 -0.247 0.000 1.725 176 W CB 0.406 29.547 29.460 -0.531 0.000 1.103 176 W HN 0.397 nan 8.180 nan 0.000 0.670 177 A N 0.526 123.369 122.820 0.038 0.000 1.933 177 A HA -0.238 4.082 4.320 0.001 0.000 0.218 177 A C 1.879 179.572 177.584 0.181 0.000 1.175 177 A CA 2.108 54.225 52.037 0.134 0.000 0.628 177 A CB -0.487 18.604 19.000 0.152 0.000 0.814 177 A HN 0.264 nan 8.150 nan 0.000 0.444 178 E N 0.381 120.644 120.200 0.104 0.000 2.015 178 E HA -0.103 4.247 4.350 0.001 0.000 0.191 178 E C -0.452 176.214 176.600 0.110 0.000 0.991 178 E CA 1.833 58.289 56.400 0.093 0.000 0.802 178 E CB -0.867 28.849 29.700 0.027 0.000 0.759 178 E HN 0.466 nan 8.360 nan 0.000 0.447 179 P HA -0.106 nan 4.420 nan 0.000 0.221 179 P C 1.060 178.462 177.300 0.171 0.000 1.150 179 P CA 0.996 64.192 63.100 0.160 0.000 0.800 179 P CB -0.087 31.747 31.700 0.223 0.000 0.787 180 F N -0.452 119.404 119.950 -0.157 0.000 2.098 180 F HA 0.021 4.549 4.527 0.001 0.000 0.294 180 F C 1.927 177.307 175.800 -0.699 0.000 1.107 180 F CA 1.370 59.045 58.000 -0.541 0.000 1.234 180 F CB -0.961 37.508 39.000 -0.885 0.000 1.002 180 F HN -0.221 nan 8.300 nan 0.000 0.472 181 F N -1.204 118.863 119.950 0.195 0.000 2.688 181 F HA 0.357 4.885 4.527 0.001 0.000 0.310 181 F C 2.016 177.869 175.800 0.088 0.000 1.098 181 F CA -0.038 58.030 58.000 0.112 0.000 1.228 181 F CB -1.020 38.046 39.000 0.109 0.000 1.042 181 F HN -0.088 nan 8.300 nan 0.000 0.557 182 G N 0.842 109.759 108.800 0.195 0.000 2.545 182 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 182 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 182 G C 1.488 176.456 174.900 0.113 0.000 1.218 182 G CA 1.541 46.723 45.100 0.136 0.000 0.787 182 G HN 0.219 nan 8.290 nan 0.000 0.571 183 D N 0.248 120.700 120.400 0.086 0.000 2.097 183 D HA -0.102 4.539 4.640 0.001 0.000 0.195 183 D C 2.201 178.553 176.300 0.088 0.000 0.989 183 D CA 1.231 55.271 54.000 0.067 0.000 0.827 183 D CB -0.371 40.453 40.800 0.040 0.000 0.966 183 D HN 0.561 nan 8.370 nan 0.000 0.456 184 E N 0.542 120.818 120.200 0.125 0.000 2.070 184 E HA -0.226 4.125 4.350 0.001 0.000 0.197 184 E C 2.054 178.737 176.600 0.138 0.000 1.004 184 E CA 1.055 57.545 56.400 0.150 0.000 0.805 184 E CB 0.192 30.040 29.700 0.246 0.000 0.744 184 E HN 0.134 nan 8.360 nan 0.000 0.451 185 Q N 0.245 120.138 119.800 0.155 0.000 2.061 185 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 185 Q C 2.301 178.360 176.000 0.098 0.000 0.984 185 Q CA 1.600 57.474 55.803 0.119 0.000 0.846 185 Q CB -0.289 28.524 28.738 0.125 0.000 0.902 185 Q HN 0.366 nan 8.270 nan 0.000 0.421 186 R N 0.223 120.780 120.500 0.094 0.000 2.070 186 R HA -0.101 4.240 4.340 0.001 0.000 0.233 186 R C 2.465 178.825 176.300 0.101 0.000 1.137 186 R CA 1.254 57.409 56.100 0.091 0.000 0.945 186 R CB -0.467 29.875 30.300 0.069 0.000 0.845 186 R HN 0.172 nan 8.270 nan 0.000 0.430 187 R N 1.404 121.947 120.500 0.072 0.000 2.112 187 R HA -0.250 4.091 4.340 0.001 0.000 0.242 187 R C 2.269 178.626 176.300 0.096 0.000 1.137 187 R CA 2.186 58.320 56.100 0.058 0.000 0.944 187 R CB -0.126 30.202 30.300 0.046 0.000 0.857 187 R HN 0.373 nan 8.270 nan 0.000 0.435 188 Q N -0.443 119.412 119.800 0.091 0.000 2.016 188 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 188 Q C 2.340 178.393 176.000 0.089 0.000 0.978 188 Q CA 1.687 57.541 55.803 0.085 0.000 0.833 188 Q CB -0.128 28.653 28.738 0.072 0.000 0.895 188 Q HN 0.368 nan 8.270 nan 0.000 0.427 189 R N -0.075 120.479 120.500 0.090 0.000 2.096 189 R HA -0.189 4.151 4.340 0.001 0.000 0.240 189 R C 2.445 178.798 176.300 0.087 0.000 1.139 189 R CA 1.543 57.688 56.100 0.075 0.000 0.952 189 R CB -0.566 29.776 30.300 0.071 0.000 0.854 189 R HN 0.401 nan 8.270 nan 0.000 0.436 190 H N 1.210 120.297 119.070 0.029 0.000 2.293 190 H HA -0.129 4.427 4.556 0.001 0.000 0.300 190 H C 1.281 176.624 175.328 0.025 0.000 1.082 190 H CA 1.801 57.865 56.048 0.026 0.000 1.308 190 H CB 0.035 29.814 29.762 0.029 0.000 1.375 190 H HN 0.178 nan 8.280 nan 0.000 0.495 191 D N 0.626 121.169 120.400 0.239 0.000 2.144 191 D HA -0.128 4.513 4.640 0.001 0.000 0.200 191 D C 2.432 178.770 176.300 0.063 0.000 0.978 191 D CA 0.404 54.499 54.000 0.158 0.000 0.833 191 D CB -0.318 40.559 40.800 0.128 0.000 0.961 191 D HN 0.274 nan 8.370 nan 0.000 0.470 192 L N 1.365 122.617 121.223 0.049 0.000 2.131 192 L HA -0.145 4.196 4.340 0.001 0.000 0.210 192 L C 1.979 178.848 176.870 -0.002 0.000 1.092 192 L CA 1.588 56.442 54.840 0.023 0.000 0.759 192 L CB -0.234 41.840 42.059 0.025 0.000 0.903 192 L HN -0.143 nan 8.230 nan 0.000 0.435 193 E N -0.211 119.971 120.200 -0.030 0.000 2.028 193 E HA -0.149 4.202 4.350 0.001 0.000 0.190 193 E C 2.312 178.876 176.600 -0.060 0.000 0.984 193 E CA 0.938 57.301 56.400 -0.062 0.000 0.800 193 E CB -0.188 29.439 29.700 -0.121 0.000 0.758 193 E HN 0.520 nan 8.360 nan 0.000 0.448 194 R N 0.414 120.872 120.500 -0.070 0.000 2.139 194 R HA -0.095 4.246 4.340 0.001 0.000 0.243 194 R C 2.495 178.790 176.300 -0.008 0.000 1.145 194 R CA 1.088 57.166 56.100 -0.036 0.000 0.976 194 R CB -0.424 29.876 30.300 -0.000 0.000 0.866 194 R HN 0.234 nan 8.270 nan 0.000 0.449 195 I N 0.317 120.887 120.570 0.001 0.000 2.286 195 I HA -0.238 3.932 4.170 0.001 0.000 0.245 195 I C 3.221 179.338 176.117 0.000 0.000 1.104 195 I CA 1.506 62.810 61.300 0.007 0.000 1.397 195 I CB -0.555 37.453 38.000 0.013 0.000 1.072 195 I HN 0.206 nan 8.210 nan 0.000 0.417 196 R N 1.434 121.931 120.500 -0.006 0.000 2.073 196 R HA -0.101 4.239 4.340 0.001 0.000 0.234 196 R C 1.978 178.272 176.300 -0.009 0.000 1.134 196 R CA 1.782 57.878 56.100 -0.007 0.000 0.952 196 R CB -1.770 28.524 30.300 -0.011 0.000 0.850 196 R HN 0.371 nan 8.270 nan 0.000 0.433 197 I N 0.832 121.393 120.570 -0.015 0.000 2.264 197 I HA -0.230 3.940 4.170 0.001 0.000 0.248 197 I C 3.036 179.149 176.117 -0.007 0.000 1.111 197 I CA 1.374 62.666 61.300 -0.014 0.000 1.382 197 I CB -0.385 37.602 38.000 -0.022 0.000 1.060 197 I HN 0.471 nan 8.210 nan 0.000 0.418 198 A N 0.335 123.153 122.820 -0.003 0.000 1.969 198 A HA -0.077 4.244 4.320 0.001 0.000 0.218 198 A C 1.072 178.657 177.584 0.002 0.000 1.169 198 A CA 1.158 53.196 52.037 0.002 0.000 0.635 198 A CB -0.333 18.671 19.000 0.006 0.000 0.810 198 A HN 0.393 nan 8.150 nan 0.000 0.445 199 N N 1.304 120.005 118.700 0.001 0.000 2.817 199 N HA 0.248 4.989 4.740 0.001 0.000 0.234 199 N C -1.354 174.156 175.510 -0.000 0.000 1.066 199 N CA -0.052 52.999 53.050 0.002 0.000 0.926 199 N CB 0.959 39.448 38.487 0.003 0.000 1.176 199 N HN 0.504 nan 8.380 nan 0.000 0.506 203 L N 3.908 125.131 121.223 -0.001 0.000 2.506 203 L HA 0.496 4.836 4.340 0.001 0.000 0.281 203 L C 1.162 178.032 176.870 -0.000 0.000 1.228 203 L CA 0.029 54.869 54.840 -0.001 0.000 0.850 203 L CB 0.542 42.599 42.059 -0.002 0.000 1.110 203 L HN 0.603 nan 8.230 nan 0.000 0.496 208 K N 1.127 121.526 120.400 -0.002 0.000 2.032 208 K HA 0.158 4.479 4.320 0.001 0.000 0.209 208 K C 2.552 179.152 176.600 -0.001 0.000 1.048 208 K CA 1.901 58.187 56.287 -0.002 0.000 0.927 208 K CB -1.091 31.409 32.500 -0.000 0.000 0.712 208 K HN 1.116 nan 8.250 nan 0.000 0.441 209 A N 1.070 123.891 122.820 0.001 0.000 1.908 209 A HA -0.075 4.246 4.320 0.001 0.000 0.218 209 A C 2.507 180.092 177.584 0.001 0.000 1.181 209 A CA 2.135 54.173 52.037 0.002 0.000 0.627 209 A CB -1.027 17.975 19.000 0.002 0.000 0.818 209 A HN 0.506 nan 8.150 nan 0.000 0.445 210 A N -0.804 122.015 122.820 -0.000 0.000 1.930 210 A HA 0.085 4.406 4.320 0.001 0.000 0.217 210 A C 2.449 180.031 177.584 -0.003 0.000 1.175 210 A CA 2.303 54.339 52.037 -0.001 0.000 0.627 210 A CB -0.805 18.194 19.000 -0.001 0.000 0.815 210 A HN 0.720 nan 8.150 nan 0.000 0.443 211 R N -0.050 120.446 120.500 -0.006 0.000 2.090 211 R HA 0.202 4.543 4.340 0.001 0.000 0.228 211 R C 2.034 178.323 176.300 -0.017 0.000 1.110 211 R CA 1.482 57.575 56.100 -0.012 0.000 0.973 211 R CB -1.328 28.963 30.300 -0.014 0.000 0.869 211 R HN 0.571 nan 8.270 nan 0.000 0.440 212 L N -0.222 120.994 121.223 -0.011 0.000 2.131 212 L HA 0.095 4.436 4.340 0.001 0.000 0.206 212 L C 3.175 180.048 176.870 0.004 0.000 1.087 212 L CA 0.961 55.796 54.840 -0.009 0.000 0.767 212 L CB -0.432 41.629 42.059 0.002 0.000 0.917 212 L HN 0.462 nan 8.230 nan 0.000 0.441 213 A N 0.327 123.151 122.820 0.007 0.000 1.933 213 A HA -0.157 4.163 4.320 0.001 0.000 0.218 213 A C 2.502 180.095 177.584 0.015 0.000 1.175 213 A CA 1.828 53.873 52.037 0.013 0.000 0.628 213 A CB -0.565 18.440 19.000 0.008 0.000 0.814 213 A HN 0.391 nan 8.150 nan 0.000 0.444 214 A N -0.577 122.247 122.820 0.006 0.000 1.897 214 A HA 0.072 4.393 4.320 0.001 0.000 0.215 214 A C 2.105 179.693 177.584 0.007 0.000 1.181 214 A CA 1.318 53.359 52.037 0.006 0.000 0.620 214 A CB -0.542 18.457 19.000 -0.001 0.000 0.821 214 A HN 0.475 nan 8.150 nan 0.000 0.443 215 L N 0.476 121.689 121.223 -0.016 0.000 2.042 215 L HA -0.167 4.174 4.340 0.001 0.000 0.210 215 L C 0.720 177.597 176.870 0.012 0.000 1.076 215 L CA 2.230 57.036 54.840 -0.057 0.000 0.749 215 L CB -1.126 40.853 42.059 -0.133 0.000 0.893 215 L HN 0.374 nan 8.230 nan 0.000 0.432 216 D N 0.109 120.552 120.400 0.071 0.000 2.358 216 D HA 0.001 4.641 4.640 0.001 0.000 0.241 216 D C 1.362 177.740 176.300 0.129 0.000 1.094 216 D CA 0.760 54.867 54.000 0.178 0.000 0.907 216 D CB 0.363 41.238 40.800 0.126 0.000 0.893 216 D HN 0.412 nan 8.370 nan 0.000 0.528 217 A N -0.165 122.710 122.820 0.092 0.000 2.503 217 A HA 0.272 4.593 4.320 0.001 0.000 0.263 217 A C 1.693 179.318 177.584 0.070 0.000 1.258 217 A CA 0.074 52.148 52.037 0.063 0.000 0.936 217 A CB 0.147 19.170 19.000 0.038 0.000 1.070 217 A HN 0.175 nan 8.150 nan 0.000 0.522 218 Q N -0.281 119.585 119.800 0.111 0.000 2.219 218 Q HA 0.556 4.897 4.340 0.001 0.000 0.209 218 Q C 0.442 176.516 176.000 0.123 0.000 0.854 218 Q CA -0.069 55.800 55.803 0.110 0.000 0.960 218 Q CB -0.229 28.577 28.738 0.113 0.000 1.116 218 Q HN 0.438 nan 8.270 nan 0.000 0.500 219 L N 1.078 122.360 121.223 0.099 0.000 2.464 219 L HA 0.359 4.700 4.340 0.001 0.000 0.264 219 L C 0.995 177.875 176.870 0.016 0.000 1.199 219 L CA 0.388 55.239 54.840 0.019 0.000 0.818 219 L CB 1.087 43.127 42.059 -0.031 0.000 1.102 219 L HN 0.333 nan 8.230 nan 0.000 0.473 220 T N 2.691 117.244 114.554 -0.001 0.000 2.882 220 T HA 0.257 4.608 4.350 0.001 0.000 0.287 220 T C -1.341 173.359 174.700 0.001 0.000 1.014 220 T CA -1.503 60.600 62.100 0.005 0.000 1.049 220 T CB 1.098 69.968 68.868 0.004 0.000 1.001 220 T HN 0.484 nan 8.240 nan 0.000 0.525 221 P HA -0.033 nan 4.420 nan 0.000 0.228 221 P C 0.505 177.805 177.300 0.000 0.000 1.151 221 P CA 0.921 64.023 63.100 0.003 0.000 0.770 221 P CB 0.315 32.017 31.700 0.004 0.000 0.786 222 D N 0.594 120.993 120.400 -0.002 0.000 2.197 222 D HA -0.095 4.546 4.640 0.001 0.000 0.212 222 D C 2.118 178.414 176.300 -0.008 0.000 0.963 222 D CA 1.003 55.001 54.000 -0.004 0.000 0.864 222 D CB -0.146 40.651 40.800 -0.004 0.000 1.009 222 D HN 0.469 nan 8.370 nan 0.000 0.479 223 E N 1.325 121.515 120.200 -0.016 0.000 2.152 223 E HA -0.157 4.194 4.350 0.001 0.000 0.192 223 E C 2.129 178.718 176.600 -0.020 0.000 0.983 223 E CA 0.467 56.850 56.400 -0.027 0.000 0.818 223 E CB -0.176 29.492 29.700 -0.054 0.000 0.758 223 E HN 0.066 nan 8.360 nan 0.000 0.467 224 R N 1.015 121.508 120.500 -0.012 0.000 2.075 224 R HA -0.065 4.276 4.340 0.001 0.000 0.232 224 R C 2.340 178.650 176.300 0.017 0.000 1.126 224 R CA 1.402 57.505 56.100 0.004 0.000 0.963 224 R CB -0.292 30.012 30.300 0.006 0.000 0.858 224 R HN 0.253 nan 8.270 nan 0.000 0.435 225 A N 0.226 123.051 122.820 0.010 0.000 1.898 225 A HA -0.157 4.164 4.320 0.001 0.000 0.216 225 A C 2.374 179.966 177.584 0.014 0.000 1.181 225 A CA 1.786 53.830 52.037 0.012 0.000 0.620 225 A CB -1.093 17.910 19.000 0.006 0.000 0.819 225 A HN 0.599 nan 8.150 nan 0.000 0.442 226 Q N -0.507 119.296 119.800 0.005 0.000 2.124 226 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 226 Q C 2.005 178.006 176.000 0.002 0.000 0.977 226 Q CA 1.977 57.779 55.803 -0.002 0.000 0.850 226 Q CB -0.867 27.864 28.738 -0.012 0.000 0.901 226 Q HN 0.885 nan 8.270 nan 0.000 0.429 227 Q N -0.654 119.157 119.800 0.018 0.000 2.119 227 Q HA 0.068 4.409 4.340 0.001 0.000 0.201 227 Q C 2.547 178.633 176.000 0.143 0.000 0.972 227 Q CA 1.091 56.925 55.803 0.052 0.000 0.847 227 Q CB -0.162 28.629 28.738 0.088 0.000 0.903 227 Q HN 0.731 nan 8.270 nan 0.000 0.433 228 A N 1.157 124.047 122.820 0.117 0.000 1.933 228 A HA -0.111 4.210 4.320 0.001 0.000 0.218 228 A C 2.285 179.926 177.584 0.095 0.000 1.175 228 A CA 1.552 53.659 52.037 0.118 0.000 0.628 228 A CB -0.695 18.339 19.000 0.057 0.000 0.814 228 A HN 0.388 nan 8.150 nan 0.000 0.444 229 A N -0.269 122.581 122.820 0.050 0.000 1.898 229 A HA -0.010 4.311 4.320 0.001 0.000 0.216 229 A C 2.154 179.748 177.584 0.018 0.000 1.181 229 A CA 1.441 53.495 52.037 0.027 0.000 0.620 229 A CB -0.564 18.442 19.000 0.010 0.000 0.819 229 A HN 0.465 nan 8.150 nan 0.000 0.442 230 L N -1.526 119.692 121.223 -0.009 0.000 2.093 230 L HA -0.152 4.188 4.340 0.001 0.000 0.208 230 L C 2.638 179.468 176.870 -0.067 0.000 1.085 230 L CA 1.069 55.871 54.840 -0.062 0.000 0.755 230 L CB -0.666 41.319 42.059 -0.122 0.000 0.904 230 L HN 0.461 nan 8.230 nan 0.000 0.435 231 H N -0.287 118.781 119.070 -0.003 0.000 2.389 231 H HA -0.040 4.517 4.556 0.001 0.000 0.299 231 H C 2.249 177.576 175.328 -0.002 0.000 1.081 231 H CA 1.447 57.494 56.048 -0.002 0.000 1.345 231 H CB 0.126 29.888 29.762 -0.000 0.000 1.393 231 H HN 0.332 nan 8.280 nan 0.000 0.520 232 A N 0.725 123.620 122.820 0.124 0.000 1.930 232 A HA -0.180 4.140 4.320 0.001 0.000 0.217 232 A C 2.397 180.005 177.584 0.040 0.000 1.175 232 A CA 1.520 53.596 52.037 0.066 0.000 0.627 232 A CB -0.520 18.507 19.000 0.045 0.000 0.815 232 A HN 0.437 nan 8.150 nan 0.000 0.443 233 Q N -1.099 118.717 119.800 0.027 0.000 2.084 233 Q HA -0.290 4.050 4.340 0.001 0.000 0.202 233 Q C 2.247 178.252 176.000 0.008 0.000 0.978 233 Q CA 2.040 57.848 55.803 0.008 0.000 0.844 233 Q CB -0.119 28.615 28.738 -0.006 0.000 0.898 233 Q HN 0.674 nan 8.270 nan 0.000 0.426 234 Q N 0.492 120.299 119.800 0.011 0.000 2.187 234 Q HA -0.120 4.221 4.340 0.001 0.000 0.199 234 Q C 1.314 177.331 176.000 0.028 0.000 0.957 234 Q CA 1.648 57.458 55.803 0.012 0.000 0.857 234 Q CB -0.057 28.682 28.738 0.003 0.000 0.929 234 Q HN 0.392 nan 8.270 nan 0.000 0.453 235 D N -0.174 120.254 120.400 0.046 0.000 2.182 235 D HA -0.145 4.496 4.640 0.001 0.000 0.201 235 D C 1.453 177.768 176.300 0.024 0.000 0.986 235 D CA 1.287 55.312 54.000 0.041 0.000 0.847 235 D CB 0.048 40.876 40.800 0.046 0.000 0.942 235 D HN 0.433 nan 8.370 nan 0.000 0.467 236 A N 0.586 123.417 122.820 0.019 0.000 1.898 236 A HA -0.117 4.204 4.320 0.001 0.000 0.216 236 A C 2.549 180.138 177.584 0.008 0.000 1.181 236 A CA 0.977 53.021 52.037 0.012 0.000 0.620 236 A CB -0.626 18.379 19.000 0.008 0.000 0.819 236 A HN 0.133 nan 8.150 nan 0.000 0.442 237 V N -0.209 119.709 119.914 0.007 0.000 2.343 237 V HA -0.214 3.906 4.120 0.001 0.000 0.247 237 V C 2.706 178.804 176.094 0.006 0.000 1.051 237 V CA 2.423 64.725 62.300 0.003 0.000 1.036 237 V CB -1.292 30.531 31.823 -0.000 0.000 0.654 237 V HN 0.593 nan 8.190 nan 0.000 0.451 238 T N -0.294 114.267 114.554 0.011 0.000 2.788 238 T HA -0.197 4.153 4.350 0.001 0.000 0.268 238 T C 1.892 176.599 174.700 0.011 0.000 1.044 238 T CA 1.375 63.483 62.100 0.013 0.000 1.139 238 T CB -0.217 68.663 68.868 0.021 0.000 0.867 238 T HN 0.505 nan 8.240 nan 0.000 0.454 239 K N 0.626 121.033 120.400 0.011 0.000 2.057 239 K HA 0.021 4.342 4.320 0.001 0.000 0.207 239 K C 2.187 178.792 176.600 0.008 0.000 1.049 239 K CA 1.118 57.410 56.287 0.009 0.000 0.931 239 K CB -0.296 32.209 32.500 0.009 0.000 0.714 239 K HN 0.355 nan 8.250 nan 0.000 0.440 240 I N 0.995 121.569 120.570 0.007 0.000 2.202 240 I HA -0.237 3.933 4.170 0.001 0.000 0.242 240 I C 2.572 178.692 176.117 0.006 0.000 1.091 240 I CA 0.979 62.283 61.300 0.006 0.000 1.368 240 I CB -0.450 37.552 38.000 0.003 0.000 1.058 240 I HN 0.124 nan 8.210 nan 0.000 0.410 241 A N 0.663 123.487 122.820 0.005 0.000 1.908 241 A HA -0.249 4.071 4.320 0.001 0.000 0.218 241 A C 1.950 179.539 177.584 0.008 0.000 1.181 241 A CA 2.108 54.148 52.037 0.005 0.000 0.627 241 A CB -0.609 18.393 19.000 0.004 0.000 0.818 241 A HN 0.362 nan 8.150 nan 0.000 0.445 242 D N -0.028 120.377 120.400 0.009 0.000 2.144 242 D HA -0.106 4.535 4.640 0.001 0.000 0.199 242 D C 1.909 178.216 176.300 0.010 0.000 0.984 242 D CA 1.009 55.015 54.000 0.010 0.000 0.834 242 D CB -0.312 40.493 40.800 0.010 0.000 0.955 242 D HN 0.466 nan 8.370 nan 0.000 0.465 243 L N 0.533 121.762 121.223 0.010 0.000 2.141 243 L HA -0.168 4.172 4.340 0.001 0.000 0.209 243 L C 2.528 179.406 176.870 0.013 0.000 1.094 243 L CA 0.959 55.805 54.840 0.011 0.000 0.763 243 L CB -0.246 41.820 42.059 0.011 0.000 0.908 243 L HN 0.004 nan 8.230 nan 0.000 0.437 244 Q N -0.058 119.750 119.800 0.013 0.000 2.046 244 Q HA -0.206 4.135 4.340 0.001 0.000 0.200 244 Q C 2.166 178.176 176.000 0.017 0.000 0.975 244 Q CA 1.312 57.125 55.803 0.016 0.000 0.836 244 Q CB -0.054 28.692 28.738 0.013 0.000 0.896 244 Q HN 0.426 nan 8.270 nan 0.000 0.428 245 K N 0.382 120.791 120.400 0.014 0.000 2.209 245 K HA -0.086 4.235 4.320 0.001 0.000 0.204 245 K C 1.847 178.456 176.600 0.015 0.000 1.048 245 K CA 1.077 57.372 56.287 0.014 0.000 0.940 245 K CB -0.054 32.453 32.500 0.012 0.000 0.729 245 K HN 0.120 nan 8.250 nan 0.000 0.451 246 A N 0.447 123.276 122.820 0.014 0.000 2.208 246 A HA 0.148 4.469 4.320 0.001 0.000 0.209 246 A C 1.325 178.918 177.584 0.016 0.000 1.161 246 A CA 0.820 52.865 52.037 0.014 0.000 0.782 246 A CB -0.277 18.730 19.000 0.012 0.000 0.816 246 A HN 0.392 nan 8.150 nan 0.000 0.477 247 G N -1.388 107.423 108.800 0.018 0.000 2.182 247 G HA2 0.107 4.067 3.960 0.001 0.000 0.248 247 G HA3 0.107 4.067 3.960 0.001 0.000 0.248 247 G C 0.348 175.260 174.900 0.020 0.000 1.042 247 G CA 0.302 45.414 45.100 0.021 0.000 0.775 247 G HN 1.582 nan 8.290 nan 0.000 0.501 248 A N 0.577 123.408 122.820 0.018 0.000 2.520 248 A HA 0.621 4.941 4.320 0.001 0.000 0.245 248 A C 1.285 178.881 177.584 0.020 0.000 1.072 248 A CA 1.174 53.222 52.037 0.017 0.000 0.761 248 A CB 0.090 19.099 19.000 0.015 0.000 1.004 248 A HN 1.944 nan 8.150 nan 0.000 0.499 249 T N 0.961 115.527 114.554 0.019 0.000 2.766 249 T HA 0.322 4.673 4.350 0.001 0.000 0.295 249 T C -1.823 172.889 174.700 0.020 0.000 1.024 249 T CA -0.959 61.154 62.100 0.021 0.000 1.018 249 T CB 0.324 69.203 68.868 0.019 0.000 1.002 249 T HN 0.338 nan 8.240 nan 0.000 0.532 250 P HA -0.055 nan 4.420 nan 0.000 0.216 250 P C 1.099 178.409 177.300 0.017 0.000 1.150 250 P CA 0.925 64.037 63.100 0.021 0.000 0.837 250 P CB 0.021 31.735 31.700 0.023 0.000 0.786 251 D N -0.914 119.496 120.400 0.016 0.000 2.117 251 D HA -0.136 4.505 4.640 0.001 0.000 0.198 251 D C 2.044 178.351 176.300 0.012 0.000 0.982 251 D CA 1.119 55.127 54.000 0.013 0.000 0.828 251 D CB -0.404 40.404 40.800 0.012 0.000 0.967 251 D HN 0.310 nan 8.370 nan 0.000 0.464 252 Q N -0.281 119.527 119.800 0.013 0.000 2.119 252 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 252 Q C 2.099 178.105 176.000 0.011 0.000 0.972 252 Q CA 0.880 56.690 55.803 0.011 0.000 0.847 252 Q CB -0.098 28.647 28.738 0.012 0.000 0.903 252 Q HN 0.160 nan 8.270 nan 0.000 0.433 253 M N 0.896 120.503 119.600 0.012 0.000 2.086 253 M HA -0.187 4.294 4.480 0.001 0.000 0.261 253 M C 2.027 178.333 176.300 0.010 0.000 1.067 253 M CA 1.718 57.025 55.300 0.012 0.000 1.116 253 M CB -0.177 32.431 32.600 0.014 0.000 1.348 253 M HN -0.039 nan 8.290 nan 0.000 0.407 254 R N -0.369 120.137 120.500 0.010 0.000 2.073 254 R HA -0.130 4.210 4.340 0.001 0.000 0.234 254 R C 2.052 178.357 176.300 0.008 0.000 1.134 254 R CA 1.757 57.862 56.100 0.009 0.000 0.952 254 R CB -0.587 29.719 30.300 0.009 0.000 0.850 254 R HN 0.510 nan 8.270 nan 0.000 0.433 255 A N 0.549 123.374 122.820 0.008 0.000 1.865 255 A HA -0.252 4.069 4.320 0.001 0.000 0.217 255 A C 2.088 179.676 177.584 0.007 0.000 1.191 255 A CA 1.700 53.742 52.037 0.007 0.000 0.623 255 A CB -0.676 18.328 19.000 0.007 0.000 0.826 255 A HN 0.437 nan 8.150 nan 0.000 0.444 256 Q N -0.311 119.493 119.800 0.007 0.000 2.079 256 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 256 Q C 1.765 177.768 176.000 0.006 0.000 0.974 256 Q CA 1.622 57.429 55.803 0.007 0.000 0.840 256 Q CB -0.301 28.442 28.738 0.007 0.000 0.898 256 Q HN 0.557 nan 8.270 nan 0.000 0.430 257 I N 0.373 120.947 120.570 0.006 0.000 2.394 257 I HA -0.135 4.036 4.170 0.001 0.000 0.251 257 I C 2.084 178.204 176.117 0.005 0.000 1.136 257 I CA 1.213 62.516 61.300 0.006 0.000 1.425 257 I CB -1.681 36.322 38.000 0.006 0.000 1.079 257 I HN 0.261 nan 8.210 nan 0.000 0.425 258 A N 1.202 124.026 122.820 0.005 0.000 1.978 258 A HA -0.217 4.103 4.320 0.001 0.000 0.220 258 A C 2.061 179.648 177.584 0.004 0.000 1.170 258 A CA 1.607 53.647 52.037 0.005 0.000 0.636 258 A CB -0.714 18.289 19.000 0.005 0.000 0.810 258 A HN 0.699 nan 8.150 nan 0.000 0.448 259 Q N -0.625 119.178 119.800 0.004 0.000 2.280 259 Q HA 0.073 4.414 4.340 0.001 0.000 0.202 259 Q C 0.946 176.948 176.000 0.004 0.000 0.903 259 Q CA 1.084 56.889 55.803 0.004 0.000 0.948 259 Q CB -0.165 28.575 28.738 0.004 0.000 1.058 259 Q HN 0.624 nan 8.270 nan 0.000 0.493 260 T N -3.269 111.287 114.554 0.004 0.000 3.313 260 T HA 0.200 4.551 4.350 0.001 0.000 0.266 260 T C 1.487 176.189 174.700 0.004 0.000 0.987 260 T CA -0.240 61.862 62.100 0.004 0.000 1.086 260 T CB -0.442 68.429 68.868 0.005 0.000 1.159 260 T HN 0.176 nan 8.240 nan 0.000 0.450 261 L N 1.347 122.572 121.223 0.004 0.000 2.554 261 L HA 0.541 4.882 4.340 0.001 0.000 0.225 261 L C 1.323 178.194 176.870 0.003 0.000 1.104 261 L CA 0.362 55.204 54.840 0.004 0.000 0.866 261 L CB -0.237 41.824 42.059 0.004 0.000 1.047 261 L HN 0.805 nan 8.230 nan 0.000 0.468 262 G N 0.332 109.134 108.800 0.003 0.000 2.587 262 G HA2 -0.128 3.832 3.960 0.001 0.000 0.686 262 G HA3 -0.128 3.832 3.960 0.001 0.000 0.686 262 G C -2.392 172.509 174.900 0.003 0.000 1.236 262 G CA -0.407 44.695 45.100 0.003 0.000 0.820 262 G HN -0.117 nan 8.290 nan 0.000 0.645 263 P HA -0.081 nan 4.420 nan 0.000 0.218 263 P C 1.213 178.515 177.300 0.003 0.000 1.149 263 P CA 1.734 64.836 63.100 0.003 0.000 0.817 263 P CB 0.196 31.898 31.700 0.003 0.000 0.785 264 E N 0.288 120.490 120.200 0.002 0.000 2.047 264 E HA -0.083 4.268 4.350 0.001 0.000 0.191 264 E C 2.321 178.922 176.600 0.001 0.000 0.987 264 E CA 1.206 57.606 56.400 0.001 0.000 0.799 264 E CB -0.521 29.179 29.700 0.000 0.000 0.752 264 E HN 0.177 nan 8.360 nan 0.000 0.449 265 A N 1.314 124.135 122.820 0.001 0.000 1.969 265 A HA -0.036 4.285 4.320 0.001 0.000 0.218 265 A C 2.339 179.925 177.584 0.003 0.000 1.169 265 A CA 1.435 53.473 52.037 0.001 0.000 0.635 265 A CB -0.503 18.498 19.000 0.001 0.000 0.810 265 A HN 0.279 nan 8.150 nan 0.000 0.445 266 A N -0.020 122.802 122.820 0.004 0.000 1.902 266 A HA 0.171 4.492 4.320 0.001 0.000 0.217 266 A C 2.474 180.061 177.584 0.006 0.000 1.181 266 A CA 1.967 54.007 52.037 0.005 0.000 0.623 266 A CB -0.913 18.090 19.000 0.005 0.000 0.818 266 A HN 0.989 nan 8.150 nan 0.000 0.443 267 A N -0.258 122.566 122.820 0.005 0.000 1.898 267 A HA -0.123 4.197 4.320 0.001 0.000 0.216 267 A C 2.250 179.838 177.584 0.006 0.000 1.181 267 A CA 1.392 53.433 52.037 0.006 0.000 0.620 267 A CB -0.417 18.586 19.000 0.005 0.000 0.819 267 A HN 0.543 nan 8.150 nan 0.000 0.442 268 R N -0.555 119.948 120.500 0.004 0.000 2.075 268 R HA -0.032 4.308 4.340 0.001 0.000 0.232 268 R C 2.464 178.766 176.300 0.003 0.000 1.126 268 R CA 1.147 57.249 56.100 0.002 0.000 0.963 268 R CB -0.423 29.877 30.300 -0.001 0.000 0.858 268 R HN 0.499 nan 8.270 nan 0.000 0.435 269 A N 1.263 124.085 122.820 0.004 0.000 1.930 269 A HA -0.055 4.266 4.320 0.001 0.000 0.217 269 A C 2.349 179.939 177.584 0.009 0.000 1.175 269 A CA 1.536 53.576 52.037 0.005 0.000 0.627 269 A CB -0.491 18.512 19.000 0.005 0.000 0.815 269 A HN 0.379 nan 8.150 nan 0.000 0.443 270 A N -0.955 121.872 122.820 0.011 0.000 1.898 270 A HA -0.161 4.160 4.320 0.001 0.000 0.216 270 A C 2.146 179.741 177.584 0.018 0.000 1.181 270 A CA 2.022 54.068 52.037 0.014 0.000 0.620 270 A CB -0.472 18.536 19.000 0.013 0.000 0.819 270 A HN 0.507 nan 8.150 nan 0.000 0.442 271 Q N -0.507 119.302 119.800 0.015 0.000 2.119 271 Q HA -0.124 4.217 4.340 0.001 0.000 0.201 271 Q C 2.010 178.022 176.000 0.020 0.000 0.972 271 Q CA 1.997 57.810 55.803 0.018 0.000 0.847 271 Q CB -0.424 28.322 28.738 0.013 0.000 0.903 271 Q HN 0.686 nan 8.270 nan 0.000 0.433 272 M N -0.741 118.867 119.600 0.013 0.000 2.117 272 M HA -0.239 4.242 4.480 0.001 0.000 0.262 272 M C 1.615 177.928 176.300 0.023 0.000 1.065 272 M CA 1.607 56.913 55.300 0.010 0.000 1.114 272 M CB -0.041 32.560 32.600 0.002 0.000 1.361 272 M HN 0.176 nan 8.290 nan 0.000 0.408 273 Q N 0.451 120.267 119.800 0.025 0.000 2.084 273 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 273 Q C 1.929 177.958 176.000 0.048 0.000 0.978 273 Q CA 1.807 57.631 55.803 0.035 0.000 0.844 273 Q CB -0.536 28.220 28.738 0.029 0.000 0.898 273 Q HN 0.708 nan 8.270 nan 0.000 0.426 274 Q N 0.252 120.078 119.800 0.044 0.000 2.124 274 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 274 Q C 1.527 177.570 176.000 0.072 0.000 0.977 274 Q CA 1.221 57.056 55.803 0.052 0.000 0.850 274 Q CB 0.030 28.793 28.738 0.042 0.000 0.901 274 Q HN 0.353 nan 8.270 nan 0.000 0.429 275 D N 0.705 121.146 120.400 0.068 0.000 2.117 275 D HA -0.134 4.507 4.640 0.001 0.000 0.198 275 D C 1.350 177.734 176.300 0.140 0.000 0.982 275 D CA 1.048 55.101 54.000 0.089 0.000 0.828 275 D CB -0.211 40.618 40.800 0.050 0.000 0.967 275 D HN 0.159 nan 8.370 nan 0.000 0.464 276 D N 0.634 121.103 120.400 0.115 0.000 2.117 276 D HA -0.097 4.544 4.640 0.001 0.000 0.198 276 D C 1.914 178.337 176.300 0.204 0.000 0.982 276 D CA 0.697 54.795 54.000 0.163 0.000 0.828 276 D CB -0.151 40.709 40.800 0.100 0.000 0.967 276 D HN 0.367 nan 8.370 nan 0.000 0.464 277 E N 0.456 120.738 120.200 0.137 0.000 2.106 277 E HA -0.088 4.263 4.350 0.001 0.000 0.192 277 E C 2.060 178.735 176.600 0.124 0.000 0.984 277 E CA 0.870 57.338 56.400 0.114 0.000 0.806 277 E CB 0.008 29.755 29.700 0.078 0.000 0.750 277 E HN 0.174 nan 8.360 nan 0.000 0.458 278 A N 1.761 124.667 122.820 0.142 0.000 1.930 278 A HA -0.171 4.150 4.320 0.001 0.000 0.217 278 A C 1.913 179.615 177.584 0.197 0.000 1.175 278 A CA 0.921 53.044 52.037 0.142 0.000 0.627 278 A CB -0.953 18.129 19.000 0.138 0.000 0.815 278 A HN 0.591 nan 8.150 nan 0.000 0.443 279 W N 0.829 122.183 121.300 0.090 0.000 2.355 279 W HA -0.227 4.433 4.660 0.001 0.000 0.309 279 W C 1.930 178.550 176.519 0.167 0.000 1.206 279 W CA 1.961 59.378 57.345 0.120 0.000 1.284 279 W CB -0.450 29.044 29.460 0.057 0.000 1.145 279 W HN 0.499 nan 8.180 nan 0.000 0.502 280 Q N -0.039 119.776 119.800 0.024 0.000 2.096 280 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 280 Q C 2.176 178.154 176.000 -0.035 0.000 0.982 280 Q CA 2.726 58.501 55.803 -0.045 0.000 0.850 280 Q CB -0.574 28.214 28.738 0.083 0.000 0.901 280 Q HN 0.175 nan 8.270 nan 0.000 0.422 281 T N 0.501 115.058 114.554 0.005 0.000 2.737 281 T HA -0.111 4.239 4.350 0.001 0.000 0.265 281 T C 1.711 176.399 174.700 -0.019 0.000 1.038 281 T CA 1.096 63.198 62.100 0.003 0.000 1.144 281 T CB -0.103 68.779 68.868 0.024 0.000 0.866 281 T HN 0.244 nan 8.240 nan 0.000 0.434 282 R N -0.361 120.130 120.500 -0.016 0.000 2.092 282 R HA -0.048 4.293 4.340 0.001 0.000 0.231 282 R C 2.309 178.618 176.300 0.014 0.000 1.119 282 R CA 1.221 57.319 56.100 -0.002 0.000 0.970 282 R CB -0.419 29.928 30.300 0.079 0.000 0.864 282 R HN 0.427 nan 8.270 nan 0.000 0.440 283 Y N 1.875 122.022 120.300 -0.255 0.000 2.200 283 Y HA -0.254 4.297 4.550 0.001 0.000 0.290 283 Y C 2.548 178.460 175.900 0.020 0.000 1.137 283 Y CA 1.536 59.521 58.100 -0.191 0.000 1.163 283 Y CB -0.273 37.758 38.460 -0.716 0.000 0.988 283 Y HN -0.133 nan 8.280 nan 0.000 0.518 284 Q N -0.276 119.447 119.800 -0.128 0.000 2.124 284 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 284 Q C 2.640 178.540 176.000 -0.167 0.000 0.977 284 Q CA 1.112 56.824 55.803 -0.152 0.000 0.850 284 Q CB -1.036 27.675 28.738 -0.045 0.000 0.901 284 Q HN 0.722 nan 8.270 nan 0.000 0.429 285 A N -0.294 122.460 122.820 -0.110 0.000 1.898 285 A HA -0.136 4.185 4.320 0.001 0.000 0.216 285 A C 1.960 179.466 177.584 -0.129 0.000 1.181 285 A CA 1.569 53.545 52.037 -0.101 0.000 0.620 285 A CB -0.770 18.189 19.000 -0.069 0.000 0.819 285 A HN 0.677 nan 8.150 nan 0.000 0.442 286 Y N 0.845 121.011 120.300 -0.222 0.000 2.181 286 Y HA -0.070 4.481 4.550 0.001 0.000 0.288 286 Y C 2.499 178.261 175.900 -0.231 0.000 1.146 286 Y CA 1.193 59.166 58.100 -0.212 0.000 1.164 286 Y CB -0.712 37.678 38.460 -0.117 0.000 0.982 286 Y HN 0.278 nan 8.280 nan 0.000 0.515 287 A N 1.085 123.482 122.820 -0.704 0.000 1.948 287 A HA -0.188 4.133 4.320 0.001 0.000 0.220 287 A C 2.452 179.761 177.584 -0.458 0.000 1.177 287 A CA 2.220 53.833 52.037 -0.707 0.000 0.636 287 A CB -1.556 17.121 19.000 -0.539 0.000 0.815 287 A HN 0.714 nan 8.150 nan 0.000 0.449 288 A N -0.826 121.800 122.820 -0.324 0.000 1.930 288 A HA -0.105 4.216 4.320 0.001 0.000 0.217 288 A C 1.980 179.433 177.584 -0.219 0.000 1.175 288 A CA 1.569 53.476 52.037 -0.215 0.000 0.627 288 A CB -0.337 18.572 19.000 -0.151 0.000 0.815 288 A HN 0.448 nan 8.150 nan 0.000 0.443 289 E N -0.402 119.641 120.200 -0.262 0.000 2.107 289 E HA -0.150 4.201 4.350 0.001 0.000 0.191 289 E C 2.182 178.633 176.600 -0.249 0.000 0.982 289 E CA 0.804 57.078 56.400 -0.211 0.000 0.809 289 E CB -0.334 29.268 29.700 -0.164 0.000 0.756 289 E HN 0.663 nan 8.360 nan 0.000 0.459 290 R N 1.066 121.296 120.500 -0.450 0.000 2.081 290 R HA -0.151 4.190 4.340 0.001 0.000 0.235 290 R C 1.314 177.484 176.300 -0.217 0.000 1.131 290 R CA 1.631 57.493 56.100 -0.397 0.000 0.960 290 R CB 0.005 29.889 30.300 -0.693 0.000 0.856 290 R HN -0.014 nan 8.270 nan 0.000 0.436 291 D N 0.144 120.415 120.400 -0.216 0.000 2.178 291 D HA -0.111 4.529 4.640 0.001 0.000 0.202 291 D C 2.009 178.252 176.300 -0.095 0.000 0.974 291 D CA 0.935 54.856 54.000 -0.131 0.000 0.841 291 D CB -0.111 40.615 40.800 -0.123 0.000 0.953 291 D HN 0.292 nan 8.370 nan 0.000 0.478 292 R N 0.122 120.561 120.500 -0.102 0.000 2.092 292 R HA 0.013 4.353 4.340 0.001 0.000 0.231 292 R C 2.433 178.700 176.300 -0.055 0.000 1.119 292 R CA 0.598 56.656 56.100 -0.071 0.000 0.970 292 R CB -0.152 30.105 30.300 -0.071 0.000 0.864 292 R HN 0.266 nan 8.270 nan 0.000 0.440 293 I N 0.519 121.053 120.570 -0.060 0.000 2.202 293 I HA -0.197 3.973 4.170 0.001 0.000 0.242 293 I C 2.557 178.657 176.117 -0.028 0.000 1.091 293 I CA 1.068 62.346 61.300 -0.036 0.000 1.368 293 I CB -0.437 37.548 38.000 -0.026 0.000 1.058 293 I HN 0.146 nan 8.210 nan 0.000 0.410 294 A N 0.779 123.577 122.820 -0.036 0.000 2.019 294 A HA -0.110 4.211 4.320 0.001 0.000 0.219 294 A C 2.388 179.959 177.584 -0.021 0.000 1.164 294 A CA 1.745 53.768 52.037 -0.024 0.000 0.644 294 A CB -0.600 18.383 19.000 -0.029 0.000 0.805 294 A HN 0.451 nan 8.150 nan 0.000 0.449 295 A N -0.880 121.923 122.820 -0.028 0.000 2.169 295 A HA 0.006 4.327 4.320 0.001 0.000 0.212 295 A C 1.839 179.412 177.584 -0.018 0.000 1.153 295 A CA 0.865 52.888 52.037 -0.023 0.000 0.756 295 A CB -0.354 18.628 19.000 -0.029 0.000 0.813 295 A HN 0.653 nan 8.150 nan 0.000 0.471 296 Q N -1.051 118.740 119.800 -0.017 0.000 2.437 296 Q HA 0.098 4.438 4.340 0.001 0.000 0.210 296 Q C 1.257 177.252 176.000 -0.008 0.000 0.972 296 Q CA 0.492 56.288 55.803 -0.012 0.000 0.903 296 Q CB -0.160 28.571 28.738 -0.011 0.000 0.967 296 Q HN 0.857 nan 8.270 nan 0.000 0.486 297 G N 0.865 109.661 108.800 -0.007 0.000 2.143 297 G HA2 -0.279 3.681 3.960 0.001 0.000 0.248 297 G HA3 -0.279 3.681 3.960 0.001 0.000 0.248 297 G C 0.092 174.991 174.900 -0.001 0.000 0.991 297 G CA -0.073 45.025 45.100 -0.004 0.000 0.689 297 G HN 0.223 nan 8.290 nan 0.000 0.522 298 L N 0.169 121.392 121.223 0.000 0.000 2.476 298 L HA 0.494 4.834 4.340 0.001 0.000 0.264 298 L C 1.520 178.393 176.870 0.005 0.000 1.224 298 L CA -0.086 54.755 54.840 0.003 0.000 0.821 298 L CB 0.244 42.305 42.059 0.005 0.000 1.101 298 L HN 0.383 nan 8.230 nan 0.000 0.488 299 A N 2.107 124.930 122.820 0.006 0.000 2.445 299 A HA 0.222 4.543 4.320 0.001 0.000 0.242 299 A C -1.526 176.064 177.584 0.010 0.000 1.075 299 A CA -0.973 51.069 52.037 0.008 0.000 0.777 299 A CB -0.132 18.873 19.000 0.008 0.000 1.013 299 A HN 0.620 nan 8.150 nan 0.000 0.493 300 P HA -0.250 nan 4.420 nan 0.000 0.217 300 P C 1.418 178.728 177.300 0.018 0.000 1.162 300 P CA 1.645 64.754 63.100 0.014 0.000 0.901 300 P CB 0.104 31.812 31.700 0.014 0.000 0.793 301 Q N -0.732 119.078 119.800 0.016 0.000 2.096 301 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 301 Q C 1.810 177.821 176.000 0.019 0.000 0.982 301 Q CA 1.473 57.287 55.803 0.018 0.000 0.850 301 Q CB -0.996 27.751 28.738 0.015 0.000 0.901 301 Q HN 0.427 nan 8.270 nan 0.000 0.422 302 D N -0.028 120.381 120.400 0.016 0.000 2.123 302 D HA -0.122 4.518 4.640 0.001 0.000 0.200 302 D C 1.944 178.256 176.300 0.019 0.000 0.976 302 D CA 0.622 54.632 54.000 0.016 0.000 0.831 302 D CB -0.152 40.656 40.800 0.012 0.000 0.974 302 D HN 0.206 nan 8.370 nan 0.000 0.469 303 R N 1.003 121.514 120.500 0.018 0.000 2.070 303 R HA -0.152 4.188 4.340 0.001 0.000 0.233 303 R C 1.409 177.728 176.300 0.031 0.000 1.137 303 R CA 1.599 57.711 56.100 0.020 0.000 0.945 303 R CB -0.007 30.302 30.300 0.016 0.000 0.845 303 R HN -0.039 nan 8.270 nan 0.000 0.430 304 D N 0.292 120.712 120.400 0.034 0.000 2.149 304 D HA -0.133 4.508 4.640 0.001 0.000 0.198 304 D C 1.698 178.028 176.300 0.051 0.000 0.990 304 D CA 1.530 55.558 54.000 0.046 0.000 0.839 304 D CB -0.234 40.590 40.800 0.041 0.000 0.948 304 D HN 0.423 nan 8.370 nan 0.000 0.460 305 A N 0.585 123.429 122.820 0.040 0.000 1.930 305 A HA -0.156 4.165 4.320 0.001 0.000 0.217 305 A C 2.418 180.029 177.584 0.045 0.000 1.175 305 A CA 1.113 53.174 52.037 0.040 0.000 0.627 305 A CB -0.352 18.666 19.000 0.030 0.000 0.815 305 A HN 0.107 nan 8.150 nan 0.000 0.443 306 R N -0.563 119.962 120.500 0.041 0.000 2.092 306 R HA 0.087 4.428 4.340 0.001 0.000 0.231 306 R C 2.065 178.403 176.300 0.063 0.000 1.119 306 R CA 1.250 57.375 56.100 0.042 0.000 0.970 306 R CB -1.131 29.186 30.300 0.028 0.000 0.864 306 R HN 0.748 nan 8.270 nan 0.000 0.440 307 I N 0.499 121.114 120.570 0.076 0.000 2.315 307 I HA -0.142 4.028 4.170 0.001 0.000 0.248 307 I C 2.790 179.005 176.117 0.163 0.000 1.117 307 I CA 1.310 62.684 61.300 0.123 0.000 1.404 307 I CB -0.540 37.529 38.000 0.115 0.000 1.071 307 I HN 0.293 nan 8.210 nan 0.000 0.419 308 A N 0.149 123.040 122.820 0.118 0.000 1.933 308 A HA -0.294 4.027 4.320 0.001 0.000 0.218 308 A C 2.306 179.950 177.584 0.100 0.000 1.175 308 A CA 1.904 54.005 52.037 0.108 0.000 0.628 308 A CB -0.678 18.368 19.000 0.076 0.000 0.814 308 A HN 0.519 nan 8.150 nan 0.000 0.444 309 Q N -0.881 118.969 119.800 0.084 0.000 2.046 309 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 309 Q C 2.002 178.051 176.000 0.081 0.000 0.975 309 Q CA 1.647 57.491 55.803 0.069 0.000 0.836 309 Q CB -0.254 28.515 28.738 0.050 0.000 0.896 309 Q HN 0.543 nan 8.270 nan 0.000 0.428 310 L N 0.883 122.173 121.223 0.111 0.000 2.046 310 L HA -0.165 4.176 4.340 0.001 0.000 0.208 310 L C 2.337 179.306 176.870 0.164 0.000 1.077 310 L CA 1.759 56.681 54.840 0.138 0.000 0.747 310 L CB -0.389 41.781 42.059 0.185 0.000 0.896 310 L HN 0.128 nan 8.230 nan 0.000 0.432 311 R N -1.127 119.496 120.500 0.206 0.000 2.081 311 R HA -0.180 4.161 4.340 0.001 0.000 0.235 311 R C 2.307 178.697 176.300 0.149 0.000 1.131 311 R CA 1.642 57.830 56.100 0.146 0.000 0.960 311 R CB -0.209 30.171 30.300 0.134 0.000 0.856 311 R HN 0.399 nan 8.270 nan 0.000 0.436 312 Q N 0.243 120.108 119.800 0.109 0.000 2.170 312 Q HA -0.147 4.193 4.340 0.001 0.000 0.203 312 Q C 1.818 177.851 176.000 0.054 0.000 0.976 312 Q CA 1.534 57.389 55.803 0.085 0.000 0.858 312 Q CB 0.144 28.920 28.738 0.064 0.000 0.907 312 Q HN 0.398 nan 8.270 nan 0.000 0.433 313 Q N -1.642 118.175 119.800 0.028 0.000 2.269 313 Q HA 0.010 4.350 4.340 0.001 0.000 0.201 313 Q C 1.610 177.569 176.000 -0.068 0.000 0.946 313 Q CA 1.395 57.194 55.803 -0.007 0.000 0.877 313 Q CB 0.391 29.127 28.738 -0.003 0.000 0.963 313 Q HN 0.300 nan 8.270 nan 0.000 0.472 314 T N 0.143 114.607 114.554 -0.150 0.000 2.894 314 T HA 0.032 4.383 4.350 0.001 0.000 0.258 314 T C -0.054 174.306 174.700 -0.567 0.000 1.043 314 T CA 0.711 62.560 62.100 -0.418 0.000 1.141 314 T CB 0.080 68.558 68.868 -0.650 0.000 0.873 314 T HN 0.014 nan 8.240 nan 0.000 0.449 315 F N 2.321 122.262 119.950 -0.015 0.000 2.311 315 F HA 0.353 4.880 4.527 0.001 0.000 0.371 315 F C 1.257 177.076 175.800 0.031 0.000 1.083 315 F CA -1.080 56.937 58.000 0.029 0.000 1.113 315 F CB 0.887 39.913 39.000 0.043 0.000 1.349 315 F HN -0.019 nan 8.300 nan 0.000 0.470 316 T N -1.242 113.405 114.554 0.156 0.000 3.023 316 T HA 0.456 4.807 4.350 0.001 0.000 0.253 316 T C 0.813 175.569 174.700 0.095 0.000 1.038 316 T CA -0.025 62.135 62.100 0.101 0.000 0.962 316 T CB 0.096 68.996 68.868 0.052 0.000 1.018 316 T HN 0.423 nan 8.240 nan 0.000 0.521 317 A N 3.095 125.989 122.820 0.124 0.000 2.450 317 A HA 0.547 4.867 4.320 0.001 0.000 0.255 317 A C -2.373 175.251 177.584 0.066 0.000 1.096 317 A CA -1.357 50.733 52.037 0.088 0.000 0.778 317 A CB -0.348 18.715 19.000 0.104 0.000 1.031 317 A HN 0.231 nan 8.150 nan 0.000 0.494 318 P HA 0.199 nan 4.420 nan 0.000 0.260 318 P C 1.154 178.447 177.300 -0.012 0.000 1.172 318 P CA 2.003 65.110 63.100 0.013 0.000 0.760 318 P CB 0.536 32.237 31.700 0.002 0.000 0.773 319 G N 2.903 111.693 108.800 -0.018 0.000 2.268 319 G HA2 -0.304 3.657 3.960 0.001 0.000 0.240 319 G HA3 -0.304 3.657 3.960 0.001 0.000 0.240 319 G C 1.153 175.999 174.900 -0.089 0.000 1.010 319 G CA 0.136 45.201 45.100 -0.058 0.000 0.618 319 G HN 0.530 nan 8.290 nan 0.000 0.516 320 E N 0.604 120.775 120.200 -0.048 0.000 2.150 320 E HA 0.124 4.475 4.350 0.001 0.000 0.193 320 E C 2.889 179.439 176.600 -0.084 0.000 0.985 320 E CA 1.028 57.389 56.400 -0.065 0.000 0.814 320 E CB -0.172 29.628 29.700 0.166 0.000 0.752 320 E HN 0.713 nan 8.360 nan 0.000 0.466 321 A N 1.314 124.155 122.820 0.034 0.000 1.930 321 A HA -0.149 4.172 4.320 0.001 0.000 0.217 321 A C 2.141 179.705 177.584 -0.034 0.000 1.175 321 A CA 0.915 52.977 52.037 0.040 0.000 0.627 321 A CB -0.475 18.589 19.000 0.106 0.000 0.815 321 A HN 0.126 nan 8.150 nan 0.000 0.443 322 I N -1.257 119.290 120.570 -0.037 0.000 2.315 322 I HA -0.213 3.958 4.170 0.001 0.000 0.248 322 I C 2.724 178.797 176.117 -0.073 0.000 1.117 322 I CA 1.423 62.697 61.300 -0.043 0.000 1.404 322 I CB -0.320 37.654 38.000 -0.044 0.000 1.071 322 I HN 0.354 nan 8.210 nan 0.000 0.419 323 R N 1.130 121.553 120.500 -0.128 0.000 2.075 323 R HA -0.139 4.201 4.340 0.001 0.000 0.232 323 R C 2.386 178.641 176.300 -0.075 0.000 1.126 323 R CA 1.467 57.471 56.100 -0.160 0.000 0.963 323 R CB -0.176 29.907 30.300 -0.363 0.000 0.858 323 R HN 0.337 nan 8.270 nan 0.000 0.435 324 A N 0.584 123.341 122.820 -0.104 0.000 1.933 324 A HA -0.079 4.241 4.320 0.001 0.000 0.218 324 A C 2.280 179.901 177.584 0.061 0.000 1.175 324 A CA 1.543 53.517 52.037 -0.105 0.000 0.628 324 A CB -0.581 18.061 19.000 -0.596 0.000 0.814 324 A HN 0.508 nan 8.150 nan 0.000 0.444 325 A N -0.630 122.204 122.820 0.022 0.000 1.933 325 A HA -0.096 4.224 4.320 0.001 0.000 0.218 325 A C 2.475 180.096 177.584 0.061 0.000 1.175 325 A CA 2.136 54.216 52.037 0.072 0.000 0.628 325 A CB -0.898 18.129 19.000 0.044 0.000 0.814 325 A HN 0.608 nan 8.150 nan 0.000 0.444 326 S N -0.694 115.014 115.700 0.013 0.000 2.356 326 S HA -0.122 4.348 4.470 0.001 0.000 0.223 326 S C 1.841 176.444 174.600 0.004 0.000 1.032 326 S CA 1.582 59.780 58.200 -0.003 0.000 1.005 326 S CB -0.404 62.772 63.200 -0.041 0.000 0.867 326 S HN 0.289 nan 8.310 nan 0.000 0.449 327 L N 2.048 123.254 121.223 -0.028 0.000 2.131 327 L HA -0.013 4.327 4.340 0.001 0.000 0.210 327 L C 1.977 178.915 176.870 0.113 0.000 1.092 327 L CA 1.600 56.397 54.840 -0.072 0.000 0.759 327 L CB -0.877 40.895 42.059 -0.478 0.000 0.903 327 L HN 0.266 nan 8.230 nan 0.000 0.435 328 D N -0.550 119.981 120.400 0.219 0.000 2.264 328 D HA -0.096 4.545 4.640 0.001 0.000 0.208 328 D C 1.866 178.252 176.300 0.144 0.000 0.966 328 D CA 0.728 54.882 54.000 0.256 0.000 0.864 328 D CB -0.031 40.935 40.800 0.277 0.000 0.933 328 D HN 0.284 nan 8.370 nan 0.000 0.499 329 R N -0.081 120.478 120.500 0.098 0.000 2.335 329 R HA 0.314 4.655 4.340 0.001 0.000 0.223 329 R C 0.893 177.224 176.300 0.051 0.000 0.940 329 R CA -0.077 56.062 56.100 0.065 0.000 1.086 329 R CB 0.616 30.943 30.300 0.046 0.000 1.073 329 R HN 0.030 nan 8.270 nan 0.000 0.504 330 G N -0.582 108.254 108.800 0.061 0.000 2.911 330 G HA2 0.478 4.439 3.960 0.001 0.000 0.299 330 G HA3 0.478 4.439 3.960 0.001 0.000 0.299 330 G C -1.562 173.374 174.900 0.060 0.000 1.283 330 G CA -0.519 44.609 45.100 0.048 0.000 0.805 330 G HN 0.082 nan 8.290 nan 0.000 0.548 331 A N -0.123 122.726 122.820 0.049 0.000 2.798 331 A HA 0.743 5.064 4.320 0.001 0.000 0.316 331 A C 0.568 178.193 177.584 0.068 0.000 1.506 331 A CA 0.505 52.574 52.037 0.054 0.000 1.162 331 A CB -0.598 18.425 19.000 0.039 0.000 1.138 331 A HN 1.696 nan 8.150 nan 0.000 0.532 332 G N 0.000 108.864 108.800 0.107 0.000 5.446 332 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 332 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 332 G CA 0.000 45.188 45.100 0.146 0.000 0.502 332 G HN 0.000 nan 8.290 nan 0.000 0.925