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 2jl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE FSIAVTGATG QLGGLVIQHL LKKVPASQII AIVRNVEKAS TLADQGVEVR DATA SEQUENCE HGDYNQPESL QKAFAGVSKL LFISGPHYDN TLLIVQHANV VKAARDAGVK DATA SEQUENCE HIAYTGYAFA EESIIPLAHV HLATEYAIRT TNIPYTFLRN ALYTDFFVNE DATA SEQUENCE GLRASTESGA IVTNAGSGIV NSVTRNELAL AAATVLTEEG HENKTYNLVS DATA SEQUENCE NQPWTFDELA QILSEVSGKK VVHQPVSFEE EKNFLVNAGV PEPFTEITAA DATA SEQUENCE IYDAISKGEA SKTSDDLQKL IGSLTPLKET VKQALKM 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 2 S N 1.965 117.790 115.700 0.208 0.000 2.584 2 S HA 0.756 5.260 4.470 0.057 0.000 0.273 2 S C -0.710 173.990 174.600 0.166 0.000 1.311 2 S CA -0.427 57.825 58.200 0.088 0.000 1.034 2 S CB 0.982 64.210 63.200 0.046 0.000 0.939 2 S HN 0.500 nan 8.310 nan 0.000 0.513 3 I N 1.803 122.430 120.570 0.095 0.000 2.418 3 I HA 0.576 4.780 4.170 0.057 0.000 0.287 3 I C 0.059 176.229 176.117 0.089 0.000 1.008 3 I CA -0.725 60.630 61.300 0.092 0.000 1.104 3 I CB 1.629 39.670 38.000 0.068 0.000 1.264 3 I HN 0.869 nan 8.210 nan 0.000 0.438 4 A N 6.257 129.136 122.820 0.097 0.000 2.337 4 A HA 0.873 5.227 4.320 0.057 0.000 0.329 4 A C -0.836 176.816 177.584 0.115 0.000 1.146 4 A CA -0.533 51.570 52.037 0.111 0.000 0.800 4 A CB 1.518 20.598 19.000 0.134 0.000 1.220 4 A HN 0.438 nan 8.150 nan 0.000 0.472 5 V N 2.442 122.436 119.914 0.135 0.000 2.443 5 V HA 0.461 4.615 4.120 0.057 0.000 0.293 5 V C 0.630 176.839 176.094 0.192 0.000 1.021 5 V CA -0.152 62.238 62.300 0.149 0.000 0.848 5 V CB 1.401 33.296 31.823 0.120 0.000 0.998 5 V HN 1.152 nan 8.190 nan 0.000 0.424 6 T N 1.082 115.790 114.554 0.256 0.000 2.788 6 T HA 0.518 4.902 4.350 0.057 0.000 0.287 6 T C 1.236 176.111 174.700 0.291 0.000 1.007 6 T CA 0.485 62.783 62.100 0.329 0.000 1.005 6 T CB 1.266 70.431 68.868 0.496 0.000 1.012 6 T HN 2.049 nan 8.240 nan 0.000 0.530 7 G N 0.049 109.014 108.800 0.275 0.000 2.258 7 G HA2 -0.149 3.845 3.960 0.057 0.000 0.274 7 G HA3 -0.149 3.845 3.960 0.057 0.000 0.274 7 G C 1.029 176.008 174.900 0.131 0.000 1.021 7 G CA 0.418 45.635 45.100 0.195 0.000 0.798 7 G HN 1.513 nan 8.290 nan 0.000 0.507 8 A N -0.463 122.426 122.820 0.114 0.000 2.070 8 A HA 0.151 4.505 4.320 0.057 0.000 0.220 8 A C 2.506 180.127 177.584 0.061 0.000 1.159 8 A CA 2.533 54.623 52.037 0.089 0.000 0.656 8 A CB -0.515 18.536 19.000 0.086 0.000 0.800 8 A HN 1.485 nan 8.150 nan 0.000 0.453 9 T N -3.136 111.449 114.554 0.051 0.000 3.081 9 T HA 0.372 4.756 4.350 0.057 0.000 0.250 9 T C 1.015 175.735 174.700 0.034 0.000 1.100 9 T CA 0.387 62.508 62.100 0.034 0.000 1.038 9 T CB -0.149 68.733 68.868 0.023 0.000 0.962 9 T HN 0.396 nan 8.240 nan 0.000 0.516 10 G N 0.644 109.474 108.800 0.051 0.000 2.621 10 G HA2 0.332 4.326 3.960 0.057 0.000 0.271 10 G HA3 0.332 4.326 3.960 0.057 0.000 0.271 10 G C 0.533 175.459 174.900 0.042 0.000 1.236 10 G CA -0.548 44.585 45.100 0.055 0.000 0.958 10 G HN 0.364 nan 8.290 nan 0.000 0.512 11 Q N -0.976 118.844 119.800 0.034 0.000 2.046 11 Q HA -0.089 4.285 4.340 0.057 0.000 0.200 11 Q C 2.521 178.511 176.000 -0.017 0.000 0.975 11 Q CA 0.927 56.729 55.803 -0.002 0.000 0.836 11 Q CB -0.246 28.479 28.738 -0.022 0.000 0.896 11 Q HN 0.412 nan 8.270 nan 0.000 0.428 12 L N 0.715 121.929 121.223 -0.014 0.000 2.027 12 L HA -0.042 4.332 4.340 0.057 0.000 0.206 12 L C 2.174 179.070 176.870 0.042 0.000 1.074 12 L CA 2.161 56.994 54.840 -0.012 0.000 0.745 12 L CB -0.965 41.113 42.059 0.031 0.000 0.898 12 L HN 0.210 nan 8.230 nan 0.000 0.433 13 G N -1.122 107.720 108.800 0.070 0.000 2.440 13 G HA2 -0.245 3.749 3.960 0.057 0.000 0.218 13 G HA3 -0.245 3.749 3.960 0.057 0.000 0.218 13 G C 1.514 176.453 174.900 0.064 0.000 1.154 13 G CA 0.636 45.786 45.100 0.084 0.000 0.767 13 G HN 0.591 nan 8.290 nan 0.000 0.552 14 G N 0.710 109.537 108.800 0.045 0.000 2.422 14 G HA2 -0.111 3.883 3.960 0.057 0.000 0.218 14 G HA3 -0.111 3.883 3.960 0.057 0.000 0.218 14 G C 1.802 176.713 174.900 0.019 0.000 1.146 14 G CA 0.686 45.802 45.100 0.026 0.000 0.769 14 G HN 0.429 nan 8.290 nan 0.000 0.547 15 L N 0.164 121.404 121.223 0.029 0.000 2.141 15 L HA -0.032 4.342 4.340 0.057 0.000 0.209 15 L C 2.944 179.903 176.870 0.148 0.000 1.094 15 L CA 0.175 55.047 54.840 0.053 0.000 0.763 15 L CB -0.328 41.777 42.059 0.077 0.000 0.908 15 L HN 0.076 nan 8.230 nan 0.000 0.437 16 V N 0.244 120.234 119.914 0.126 0.000 2.295 16 V HA -0.298 3.856 4.120 0.057 0.000 0.246 16 V C 2.320 178.480 176.094 0.109 0.000 1.049 16 V CA 1.861 64.241 62.300 0.132 0.000 1.024 16 V CB -0.250 31.627 31.823 0.090 0.000 0.648 16 V HN 0.308 nan 8.190 nan 0.000 0.447 17 I N -0.428 120.183 120.570 0.069 0.000 2.226 17 I HA -0.258 3.946 4.170 0.057 0.000 0.245 17 I C 2.707 178.834 176.117 0.017 0.000 1.100 17 I CA 1.255 62.582 61.300 0.045 0.000 1.374 17 I CB -0.408 37.614 38.000 0.038 0.000 1.057 17 I HN 0.334 nan 8.210 nan 0.000 0.413 18 Q N -0.062 119.724 119.800 -0.023 0.000 2.124 18 Q HA -0.190 4.184 4.340 0.057 0.000 0.202 18 Q C 2.178 178.091 176.000 -0.145 0.000 0.977 18 Q CA 1.465 57.205 55.803 -0.104 0.000 0.850 18 Q CB -0.533 28.104 28.738 -0.167 0.000 0.901 18 Q HN 0.628 nan 8.270 nan 0.000 0.429 19 H N 0.142 119.211 119.070 -0.002 0.000 2.389 19 H HA 0.022 4.615 4.556 0.060 0.000 0.299 19 H C 2.267 177.594 175.328 -0.001 0.000 1.081 19 H CA 0.775 56.821 56.048 -0.004 0.000 1.345 19 H CB 0.006 29.764 29.762 -0.008 0.000 1.393 19 H HN 0.171 nan 8.280 nan 0.000 0.520 20 L N 0.473 121.764 121.223 0.114 0.000 2.083 20 L HA -0.168 4.206 4.340 0.057 0.000 0.209 20 L C 2.475 179.368 176.870 0.038 0.000 1.083 20 L CA 0.655 55.534 54.840 0.066 0.000 0.752 20 L CB -0.371 41.721 42.059 0.055 0.000 0.899 20 L HN 0.168 nan 8.230 nan 0.000 0.433 21 L N -0.419 120.818 121.223 0.022 0.000 2.353 21 L HA -0.185 4.189 4.340 0.057 0.000 0.220 21 L C 2.124 178.996 176.870 0.004 0.000 1.133 21 L CA 1.090 55.933 54.840 0.005 0.000 0.798 21 L CB -0.302 41.752 42.059 -0.009 0.000 0.922 21 L HN 0.223 nan 8.230 nan 0.000 0.445 22 K N -0.472 119.936 120.400 0.013 0.000 2.444 22 K HA 0.007 4.361 4.320 0.057 0.000 0.193 22 K C 1.414 178.028 176.600 0.023 0.000 1.024 22 K CA 0.360 56.657 56.287 0.016 0.000 1.077 22 K CB 0.348 32.863 32.500 0.025 0.000 0.833 22 K HN 0.272 nan 8.250 nan 0.000 0.517 23 K N 0.005 120.421 120.400 0.026 0.000 2.424 23 K HA 0.074 4.428 4.320 0.057 0.000 0.198 23 K C 0.314 176.923 176.600 0.015 0.000 1.190 23 K CA 0.160 56.460 56.287 0.023 0.000 0.935 23 K CB 1.277 33.795 32.500 0.029 0.000 1.087 23 K HN -0.044 nan 8.250 nan 0.000 0.524 24 V N -0.418 119.505 119.914 0.014 0.000 3.040 24 V HA 0.547 4.701 4.120 0.057 0.000 0.312 24 V C -3.031 173.065 176.094 0.003 0.000 1.115 24 V CA -3.020 59.285 62.300 0.008 0.000 0.998 24 V CB 1.693 33.523 31.823 0.011 0.000 1.042 24 V HN -0.142 nan 8.190 nan 0.000 0.433 25 P HA 0.295 nan 4.420 nan 0.000 0.269 25 P C 0.784 178.078 177.300 -0.010 0.000 1.209 25 P CA 0.454 63.548 63.100 -0.009 0.000 0.776 25 P CB 0.923 32.614 31.700 -0.015 0.000 0.876 26 A N 2.306 125.121 122.820 -0.009 0.000 2.019 26 A HA -0.180 4.174 4.320 0.057 0.000 0.219 26 A C 2.075 179.653 177.584 -0.012 0.000 1.164 26 A CA 2.099 54.133 52.037 -0.006 0.000 0.644 26 A CB -1.589 17.408 19.000 -0.006 0.000 0.805 26 A HN 0.616 nan 8.150 nan 0.000 0.449 27 S N -0.981 114.706 115.700 -0.021 0.000 2.474 27 S HA -0.177 4.327 4.470 0.057 0.000 0.235 27 S C 1.783 176.351 174.600 -0.053 0.000 0.997 27 S CA 1.260 59.439 58.200 -0.034 0.000 0.949 27 S CB -0.293 62.883 63.200 -0.041 0.000 0.766 27 S HN 0.698 nan 8.310 nan 0.000 0.517 28 Q N 0.079 119.851 119.800 -0.046 0.000 2.424 28 Q HA 0.314 4.688 4.340 0.057 0.000 0.204 28 Q C -0.213 175.773 176.000 -0.023 0.000 0.933 28 Q CA 0.130 55.898 55.803 -0.059 0.000 0.929 28 Q CB 0.125 28.838 28.738 -0.041 0.000 1.037 28 Q HN 0.636 nan 8.270 nan 0.000 0.511 29 I N 1.260 121.828 120.570 -0.003 0.000 2.392 29 I HA 0.307 4.511 4.170 0.057 0.000 0.295 29 I C -0.524 175.610 176.117 0.030 0.000 0.985 29 I CA -0.674 60.639 61.300 0.023 0.000 1.221 29 I CB 1.703 39.718 38.000 0.026 0.000 1.366 29 I HN -0.008 nan 8.210 nan 0.000 0.467 30 I N 5.300 125.903 120.570 0.054 0.000 2.410 30 I HA 0.443 4.647 4.170 0.057 0.000 0.286 30 I C 0.059 176.228 176.117 0.086 0.000 1.009 30 I CA -0.561 60.780 61.300 0.069 0.000 1.111 30 I CB 1.802 39.856 38.000 0.091 0.000 1.262 30 I HN 0.597 nan 8.210 nan 0.000 0.443 31 A N 8.000 130.865 122.820 0.076 0.000 2.309 31 A HA 0.688 5.042 4.320 0.057 0.000 0.290 31 A C -0.360 177.281 177.584 0.096 0.000 1.206 31 A CA -0.179 51.908 52.037 0.083 0.000 0.850 31 A CB 0.008 19.045 19.000 0.063 0.000 1.118 31 A HN 0.693 nan 8.150 nan 0.000 0.523 32 I N 3.729 124.374 120.570 0.124 0.000 2.339 32 I HA 0.485 4.689 4.170 0.057 0.000 0.290 32 I C -0.228 175.943 176.117 0.091 0.000 0.994 32 I CA -0.589 60.785 61.300 0.124 0.000 1.191 32 I CB 1.691 39.816 38.000 0.208 0.000 1.343 32 I HN 0.536 nan 8.210 nan 0.000 0.458 33 V N 2.969 122.908 119.914 0.042 0.000 3.049 33 V HA 0.542 4.696 4.120 0.057 0.000 0.309 33 V C 0.428 176.510 176.094 -0.019 0.000 1.148 33 V CA -0.909 61.401 62.300 0.017 0.000 0.990 33 V CB 2.042 33.892 31.823 0.046 0.000 1.039 33 V HN 0.825 nan 8.190 nan 0.000 0.430 34 R N 1.384 121.854 120.500 -0.051 0.000 2.100 34 R HA 0.138 4.512 4.340 0.057 0.000 0.220 34 R C 0.587 176.970 176.300 0.139 0.000 1.091 34 R CA 1.071 57.157 56.100 -0.023 0.000 0.986 34 R CB 0.135 30.363 30.300 -0.120 0.000 0.888 34 R HN 0.865 nan 8.270 nan 0.000 0.444 35 N N 0.824 119.562 118.700 0.063 0.000 2.558 35 N HA 0.022 4.796 4.740 0.057 0.000 0.242 35 N C 0.787 176.318 175.510 0.035 0.000 0.979 35 N CA -0.220 52.853 53.050 0.038 0.000 0.931 35 N CB 1.975 40.466 38.487 0.007 0.000 1.122 35 N HN 0.083 nan 8.380 nan 0.000 0.508 36 V N 1.025 120.956 119.914 0.028 0.000 2.626 36 V HA -0.016 4.138 4.120 0.057 0.000 0.252 36 V C 1.904 178.000 176.094 0.003 0.000 1.067 36 V CA 1.196 63.508 62.300 0.020 0.000 1.081 36 V CB -0.392 31.433 31.823 0.002 0.000 0.686 36 V HN 0.548 nan 8.190 nan 0.000 0.468 37 E N 1.206 121.401 120.200 -0.008 0.000 2.077 37 E HA -0.239 4.145 4.350 0.057 0.000 0.193 37 E C 2.190 178.789 176.600 -0.003 0.000 0.989 37 E CA 1.416 57.810 56.400 -0.009 0.000 0.800 37 E CB -0.217 29.474 29.700 -0.015 0.000 0.746 37 E HN 0.597 nan 8.360 nan 0.000 0.452 38 K N -0.073 120.327 120.400 0.001 0.000 2.152 38 K HA -0.108 4.246 4.320 0.057 0.000 0.206 38 K C 1.660 178.265 176.600 0.008 0.000 1.048 38 K CA 1.060 57.350 56.287 0.004 0.000 0.933 38 K CB -0.127 32.376 32.500 0.005 0.000 0.721 38 K HN 0.081 nan 8.250 nan 0.000 0.447 39 A N 0.599 123.426 122.820 0.013 0.000 2.327 39 A HA 0.070 4.424 4.320 0.057 0.000 0.228 39 A C 1.797 179.388 177.584 0.012 0.000 1.275 39 A CA 0.236 52.283 52.037 0.017 0.000 0.875 39 A CB -0.112 18.905 19.000 0.027 0.000 0.925 39 A HN 0.088 nan 8.150 nan 0.000 0.493 40 S N 0.001 115.704 115.700 0.006 0.000 2.353 40 S HA -0.178 4.326 4.470 0.057 0.000 0.222 40 S C 2.085 176.686 174.600 0.002 0.000 1.035 40 S CA 2.111 60.313 58.200 0.003 0.000 1.025 40 S CB -0.534 62.665 63.200 -0.001 0.000 0.902 40 S HN 0.684 nan 8.310 nan 0.000 0.440 41 T N 3.003 117.558 114.554 0.001 0.000 2.620 41 T HA -0.163 4.221 4.350 0.057 0.000 0.267 41 T C 1.722 176.422 174.700 0.001 0.000 1.044 41 T CA 1.579 63.679 62.100 -0.001 0.000 1.161 41 T CB -0.666 68.201 68.868 -0.001 0.000 0.862 41 T HN 0.257 nan 8.240 nan 0.000 0.438 42 L N 0.496 121.723 121.223 0.006 0.000 2.046 42 L HA -0.080 4.294 4.340 0.057 0.000 0.208 42 L C 3.021 179.896 176.870 0.008 0.000 1.077 42 L CA 1.276 56.121 54.840 0.008 0.000 0.747 42 L CB -0.651 41.418 42.059 0.017 0.000 0.896 42 L HN 0.245 nan 8.230 nan 0.000 0.432 43 A N -0.388 122.437 122.820 0.008 0.000 1.972 43 A HA -0.217 4.137 4.320 0.057 0.000 0.219 43 A C 1.905 179.490 177.584 0.002 0.000 1.169 43 A CA 1.786 53.827 52.037 0.007 0.000 0.635 43 A CB -0.466 18.538 19.000 0.007 0.000 0.810 43 A HN 0.368 nan 8.150 nan 0.000 0.446 44 D N -0.275 120.125 120.400 0.000 0.000 2.218 44 D HA -0.129 4.545 4.640 0.057 0.000 0.204 44 D C 1.792 178.090 176.300 -0.003 0.000 0.976 44 D CA 1.134 55.133 54.000 -0.002 0.000 0.853 44 D CB -0.268 40.530 40.800 -0.003 0.000 0.939 44 D HN 0.635 nan 8.370 nan 0.000 0.481 45 Q N -0.683 119.115 119.800 -0.003 0.000 2.444 45 Q HA 0.192 4.566 4.340 0.057 0.000 0.206 45 Q C 1.037 177.035 176.000 -0.004 0.000 0.948 45 Q CA 0.487 56.287 55.803 -0.004 0.000 0.946 45 Q CB 0.681 29.416 28.738 -0.006 0.000 1.027 45 Q HN 0.290 nan 8.270 nan 0.000 0.513 46 G N 0.370 109.169 108.800 -0.002 0.000 2.141 46 G HA2 -0.223 3.771 3.960 0.057 0.000 0.231 46 G HA3 -0.223 3.771 3.960 0.057 0.000 0.231 46 G C 0.034 174.933 174.900 -0.001 0.000 0.984 46 G CA -0.110 44.989 45.100 -0.003 0.000 0.660 46 G HN 0.198 nan 8.290 nan 0.000 0.525 47 V N 1.223 121.140 119.914 0.004 0.000 2.461 47 V HA 0.382 4.536 4.120 0.057 0.000 0.275 47 V C 0.912 177.015 176.094 0.015 0.000 1.047 47 V CA -0.452 61.854 62.300 0.010 0.000 0.955 47 V CB 1.704 33.537 31.823 0.017 0.000 0.988 47 V HN 0.437 nan 8.190 nan 0.000 0.471 48 E N 3.740 123.949 120.200 0.016 0.000 2.376 48 E HA 0.258 4.642 4.350 0.057 0.000 0.266 48 E C -1.080 175.542 176.600 0.036 0.000 1.009 48 E CA -0.282 56.132 56.400 0.022 0.000 0.902 48 E CB 1.181 30.892 29.700 0.020 0.000 0.972 48 E HN 0.490 nan 8.360 nan 0.000 0.439 49 V N 5.801 125.737 119.914 0.037 0.000 2.435 49 V HA 0.443 4.597 4.120 0.057 0.000 0.290 49 V C 0.028 176.156 176.094 0.057 0.000 1.030 49 V CA -0.485 61.844 62.300 0.047 0.000 0.881 49 V CB 1.563 33.409 31.823 0.039 0.000 0.983 49 V HN 0.697 nan 8.190 nan 0.000 0.445 50 R N 1.859 122.402 120.500 0.072 0.000 2.744 50 R HA 0.442 4.816 4.340 0.057 0.000 0.279 50 R C -0.697 175.662 176.300 0.097 0.000 0.977 50 R CA -0.852 55.296 56.100 0.080 0.000 0.906 50 R CB 2.085 32.430 30.300 0.075 0.000 1.197 50 R HN 0.822 nan 8.270 nan 0.000 0.463 51 H N 0.731 119.796 119.070 -0.008 0.000 2.690 51 H HA 0.332 4.922 4.556 0.057 0.000 0.314 51 H C -0.794 174.504 175.328 -0.051 0.000 1.069 51 H CA -0.053 55.978 56.048 -0.028 0.000 1.436 51 H CB 1.092 30.834 29.762 -0.033 0.000 1.462 51 H HN 0.811 nan 8.280 nan 0.000 0.511 52 G N 4.933 113.456 108.800 -0.462 0.000 2.704 52 G HA2 0.093 4.087 3.960 0.057 0.000 0.280 52 G HA3 0.093 4.087 3.960 0.057 0.000 0.280 52 G C -1.594 173.025 174.900 -0.468 0.000 1.499 52 G CA -0.611 44.227 45.100 -0.437 0.000 1.146 52 G HN 0.648 nan 8.290 nan 0.000 0.558 53 D N 1.951 122.054 120.400 -0.496 0.000 2.344 53 D HA 0.256 4.930 4.640 0.057 0.000 0.239 53 D C 0.478 176.706 176.300 -0.120 0.000 1.064 53 D CA -0.683 53.109 54.000 -0.347 0.000 0.829 53 D CB 1.214 41.853 40.800 -0.269 0.000 1.129 53 D HN 0.273 nan 8.370 nan 0.000 0.506 54 Y N 2.415 122.670 120.300 -0.074 0.000 2.483 54 Y HA -0.065 4.519 4.550 0.057 0.000 0.291 54 Y C 1.661 177.548 175.900 -0.020 0.000 1.143 54 Y CA 0.635 58.716 58.100 -0.031 0.000 1.289 54 Y CB -0.875 37.624 38.460 0.065 0.000 0.983 54 Y HN 0.488 nan 8.280 nan 0.000 0.556 55 N N -0.267 118.488 118.700 0.093 0.000 2.467 55 N HA -0.024 4.750 4.740 0.057 0.000 0.184 55 N C -0.130 175.392 175.510 0.020 0.000 1.106 55 N CA 0.190 53.270 53.050 0.051 0.000 0.892 55 N CB 0.051 38.553 38.487 0.025 0.000 0.969 55 N HN 0.364 nan 8.380 nan 0.000 0.454 56 Q N -0.135 119.662 119.800 -0.006 0.000 2.674 56 Q HA 0.205 4.579 4.340 0.057 0.000 0.249 56 Q C -2.128 173.840 176.000 -0.054 0.000 1.011 56 Q CA -1.755 54.032 55.803 -0.026 0.000 0.734 56 Q CB 1.862 30.582 28.738 -0.030 0.000 1.201 56 Q HN 0.026 nan 8.270 nan 0.000 0.498 57 P HA -0.265 nan 4.420 nan 0.000 0.216 57 P C 0.781 178.035 177.300 -0.077 0.000 1.154 57 P CA 1.439 64.507 63.100 -0.053 0.000 0.865 57 P CB 0.408 32.093 31.700 -0.024 0.000 0.789 58 E N -0.549 119.619 120.200 -0.054 0.000 2.047 58 E HA -0.153 4.231 4.350 0.057 0.000 0.191 58 E C 2.211 178.765 176.600 -0.076 0.000 0.987 58 E CA 1.706 58.077 56.400 -0.049 0.000 0.799 58 E CB -0.502 29.186 29.700 -0.021 0.000 0.752 58 E HN 0.317 nan 8.360 nan 0.000 0.449 59 S N 1.040 116.688 115.700 -0.086 0.000 2.383 59 S HA -0.162 4.342 4.470 0.057 0.000 0.229 59 S C 2.087 176.539 174.600 -0.248 0.000 1.030 59 S CA 0.934 59.057 58.200 -0.128 0.000 1.002 59 S CB -0.472 62.620 63.200 -0.179 0.000 0.829 59 S HN 0.172 nan 8.310 nan 0.000 0.467 60 L N 0.663 121.693 121.223 -0.321 0.000 2.131 60 L HA -0.030 4.344 4.340 0.057 0.000 0.206 60 L C 3.219 179.737 176.870 -0.586 0.000 1.087 60 L CA 0.975 55.437 54.840 -0.630 0.000 0.767 60 L CB -0.616 41.095 42.059 -0.580 0.000 0.917 60 L HN 0.296 nan 8.230 nan 0.000 0.441 61 Q N 0.820 120.463 119.800 -0.262 0.000 2.077 61 Q HA -0.253 4.121 4.340 0.057 0.000 0.206 61 Q C 2.185 178.141 176.000 -0.074 0.000 0.989 61 Q CA 1.775 57.512 55.803 -0.110 0.000 0.853 61 Q CB -0.257 28.450 28.738 -0.051 0.000 0.907 61 Q HN 0.548 nan 8.270 nan 0.000 0.418 62 K N 0.333 120.681 120.400 -0.087 0.000 2.057 62 K HA -0.023 4.331 4.320 0.057 0.000 0.206 62 K C 2.146 178.733 176.600 -0.023 0.000 1.050 62 K CA 1.061 57.328 56.287 -0.033 0.000 0.935 62 K CB -0.192 32.296 32.500 -0.020 0.000 0.715 62 K HN 0.134 nan 8.250 nan 0.000 0.439 63 A N 0.961 123.713 122.820 -0.113 0.000 1.933 63 A HA -0.115 4.239 4.320 0.057 0.000 0.218 63 A C 1.579 179.260 177.584 0.162 0.000 1.175 63 A CA 1.252 53.261 52.037 -0.047 0.000 0.628 63 A CB -0.466 18.429 19.000 -0.176 0.000 0.814 63 A HN 0.191 nan 8.150 nan 0.000 0.444 64 F N 0.007 119.972 119.950 0.025 0.000 2.789 64 F HA 0.394 4.955 4.527 0.058 0.000 0.300 64 F C 1.547 177.373 175.800 0.043 0.000 1.132 64 F CA -0.710 57.309 58.000 0.032 0.000 1.404 64 F CB -1.148 37.856 39.000 0.007 0.000 1.114 64 F HN 0.163 nan 8.300 nan 0.000 0.584 65 A N 0.376 123.318 122.820 0.203 0.000 2.553 65 A HA 0.373 4.727 4.320 0.057 0.000 0.258 65 A C 1.657 179.334 177.584 0.155 0.000 1.069 65 A CA 0.887 53.007 52.037 0.139 0.000 0.767 65 A CB -0.928 18.128 19.000 0.094 0.000 0.997 65 A HN 0.931 nan 8.150 nan 0.000 0.512 66 G N 0.945 109.824 108.800 0.131 0.000 2.184 66 G HA2 -0.105 3.889 3.960 0.057 0.000 0.264 66 G HA3 -0.105 3.889 3.960 0.057 0.000 0.264 66 G C 0.582 175.629 174.900 0.245 0.000 0.975 66 G CA 0.736 45.931 45.100 0.158 0.000 0.642 66 G HN 2.387 nan 8.290 nan 0.000 0.536 67 V N -0.510 119.527 119.914 0.204 0.000 2.530 67 V HA 0.801 4.955 4.120 0.057 0.000 0.282 67 V C 1.291 177.464 176.094 0.131 0.000 1.048 67 V CA 1.019 63.455 62.300 0.227 0.000 0.997 67 V CB 1.443 33.371 31.823 0.176 0.000 0.987 67 V HN 0.736 nan 8.190 nan 0.000 0.477 68 S N 4.302 120.132 115.700 0.217 0.000 2.336 68 S HA 0.167 4.671 4.470 0.057 0.000 0.216 68 S C 0.932 175.639 174.600 0.178 0.000 1.032 68 S CA 0.751 59.030 58.200 0.132 0.000 0.973 68 S CB -0.135 63.204 63.200 0.232 0.000 0.888 68 S HN 0.862 nan 8.310 nan 0.000 0.455 69 K N 0.872 121.385 120.400 0.189 0.000 2.323 69 K HA 0.519 4.873 4.320 0.057 0.000 0.259 69 K C -1.648 175.003 176.600 0.085 0.000 0.947 69 K CA -0.544 55.837 56.287 0.157 0.000 0.819 69 K CB 1.988 34.562 32.500 0.122 0.000 1.109 69 K HN 0.206 nan 8.250 nan 0.000 0.429 70 L N 4.345 125.594 121.223 0.043 0.000 2.305 70 L HA 0.416 4.790 4.340 0.057 0.000 0.284 70 L C -1.518 175.392 176.870 0.066 0.000 1.013 70 L CA -0.884 53.944 54.840 -0.020 0.000 0.819 70 L CB 1.263 43.182 42.059 -0.232 0.000 1.227 70 L HN 0.541 nan 8.230 nan 0.000 0.417 71 L N 6.258 127.541 121.223 0.100 0.000 2.259 71 L HA 0.424 4.798 4.340 0.057 0.000 0.288 71 L C -1.138 175.880 176.870 0.246 0.000 1.051 71 L CA -0.009 54.925 54.840 0.157 0.000 0.824 71 L CB 0.520 42.653 42.059 0.125 0.000 1.206 71 L HN 0.568 nan 8.230 nan 0.000 0.429 72 F N 7.197 127.202 119.950 0.092 0.000 2.368 72 F HA 0.450 5.013 4.527 0.060 0.000 0.362 72 F C -0.318 175.565 175.800 0.138 0.000 1.137 72 F CA -1.515 56.552 58.000 0.112 0.000 1.161 72 F CB 0.018 39.087 39.000 0.114 0.000 1.265 72 F HN 0.306 nan 8.300 nan 0.000 0.530 73 I N 5.769 126.588 120.570 0.415 0.000 2.365 73 I HA 0.145 4.349 4.170 0.057 0.000 0.291 73 I C 0.546 176.790 176.117 0.211 0.000 1.004 73 I CA -0.620 60.789 61.300 0.183 0.000 1.311 73 I CB 1.283 39.415 38.000 0.219 0.000 1.401 73 I HN 0.599 nan 8.210 nan 0.000 0.491 74 S N 4.395 120.103 115.700 0.013 0.000 2.573 74 S HA 0.258 4.762 4.470 0.057 0.000 0.277 74 S C 0.471 175.358 174.600 0.479 0.000 1.346 74 S CA -0.757 57.563 58.200 0.200 0.000 1.034 74 S CB 0.937 64.353 63.200 0.360 0.000 0.879 74 S HN 0.774 nan 8.310 nan 0.000 0.528 75 G N 1.072 110.309 108.800 0.729 0.000 2.606 75 G HA2 0.486 4.480 3.960 0.057 0.000 0.252 75 G HA3 0.486 4.480 3.960 0.057 0.000 0.252 75 G C -2.731 172.394 174.900 0.374 0.000 1.206 75 G CA -1.498 43.967 45.100 0.608 0.000 0.861 75 G HN 0.586 nan 8.290 nan 0.000 0.561 76 P HA 0.176 nan 4.420 nan 0.000 0.269 76 P C -0.554 176.805 177.300 0.099 0.000 1.209 76 P CA 0.184 63.331 63.100 0.077 0.000 0.776 76 P CB 0.364 32.020 31.700 -0.075 0.000 0.876 77 H N -0.533 118.655 119.070 0.197 0.000 2.429 77 H HA 0.333 4.923 4.556 0.057 0.000 0.237 77 H C 0.191 175.670 175.328 0.252 0.000 1.378 77 H CA -0.590 55.546 56.048 0.147 0.000 1.170 77 H CB -0.958 28.825 29.762 0.036 0.000 1.671 77 H HN 0.393 nan 8.280 nan 0.000 0.541 78 Y N 0.094 120.417 120.300 0.037 0.000 2.114 78 Y HA -0.118 4.466 4.550 0.056 0.000 0.284 78 Y C 0.959 176.889 175.900 0.051 0.000 1.119 78 Y CA 0.271 58.394 58.100 0.039 0.000 1.108 78 Y CB 0.453 38.928 38.460 0.026 0.000 0.995 78 Y HN 0.415 nan 8.280 nan 0.000 0.491 79 D N 0.050 120.585 120.400 0.225 0.000 2.454 79 D HA 0.083 4.757 4.640 0.057 0.000 0.225 79 D C 0.082 176.423 176.300 0.068 0.000 1.081 79 D CA -0.155 53.917 54.000 0.120 0.000 0.864 79 D CB 0.386 41.246 40.800 0.100 0.000 1.040 79 D HN 0.066 nan 8.370 nan 0.000 0.517 80 N N 1.786 120.512 118.700 0.042 0.000 2.166 80 N HA -0.123 4.651 4.740 0.057 0.000 0.186 80 N C 1.353 176.843 175.510 -0.034 0.000 1.019 80 N CA 1.144 54.185 53.050 -0.015 0.000 0.856 80 N CB 0.013 38.485 38.487 -0.024 0.000 0.993 80 N HN 0.430 nan 8.380 nan 0.000 0.426 81 T N 1.618 116.168 114.554 -0.007 0.000 2.857 81 T HA -0.055 4.329 4.350 0.057 0.000 0.266 81 T C 1.977 176.671 174.700 -0.010 0.000 1.048 81 T CA 0.395 62.489 62.100 -0.010 0.000 1.139 81 T CB -0.266 68.603 68.868 0.003 0.000 0.874 81 T HN 0.096 nan 8.240 nan 0.000 0.455 82 L N 1.192 122.418 121.223 0.005 0.000 2.046 82 L HA 0.047 4.421 4.340 0.057 0.000 0.208 82 L C 2.130 178.999 176.870 -0.002 0.000 1.077 82 L CA 1.448 56.296 54.840 0.013 0.000 0.747 82 L CB -0.906 41.171 42.059 0.031 0.000 0.896 82 L HN 0.123 nan 8.230 nan 0.000 0.432 83 L N -0.356 120.843 121.223 -0.040 0.000 2.079 83 L HA -0.230 4.144 4.340 0.057 0.000 0.210 83 L C 2.403 179.125 176.870 -0.246 0.000 1.081 83 L CA 1.773 56.525 54.840 -0.146 0.000 0.752 83 L CB -0.571 41.357 42.059 -0.219 0.000 0.896 83 L HN 0.329 nan 8.230 nan 0.000 0.433 84 I N -1.803 118.673 120.570 -0.158 0.000 2.163 84 I HA -0.316 3.888 4.170 0.057 0.000 0.243 84 I C 2.337 178.457 176.117 0.005 0.000 1.085 84 I CA 1.431 62.680 61.300 -0.084 0.000 1.347 84 I CB -0.519 37.450 38.000 -0.052 0.000 1.044 84 I HN 0.089 nan 8.210 nan 0.000 0.408 85 V N 0.657 120.578 119.914 0.011 0.000 2.287 85 V HA -0.326 3.828 4.120 0.057 0.000 0.248 85 V C 2.456 178.594 176.094 0.073 0.000 1.053 85 V CA 1.903 64.225 62.300 0.037 0.000 1.027 85 V CB -0.865 30.977 31.823 0.031 0.000 0.646 85 V HN 0.486 nan 8.190 nan 0.000 0.447 86 Q N -0.949 118.911 119.800 0.101 0.000 2.050 86 Q HA -0.211 4.163 4.340 0.057 0.000 0.202 86 Q C 2.255 178.372 176.000 0.194 0.000 0.980 86 Q CA 1.982 57.892 55.803 0.178 0.000 0.840 86 Q CB -0.293 28.610 28.738 0.276 0.000 0.898 86 Q HN 0.755 nan 8.270 nan 0.000 0.424 87 H N -0.425 118.682 119.070 0.062 0.000 2.353 87 H HA -0.089 4.501 4.556 0.056 0.000 0.300 87 H C 2.119 177.467 175.328 0.034 0.000 1.090 87 H CA 0.534 56.657 56.048 0.124 0.000 1.327 87 H CB 0.118 29.978 29.762 0.162 0.000 1.383 87 H HN 0.322 nan 8.280 nan 0.000 0.508 88 A N 1.507 124.414 122.820 0.145 0.000 1.933 88 A HA -0.203 4.151 4.320 0.057 0.000 0.218 88 A C 2.118 179.720 177.584 0.030 0.000 1.175 88 A CA 1.550 53.628 52.037 0.068 0.000 0.628 88 A CB -0.278 18.752 19.000 0.049 0.000 0.814 88 A HN 0.398 nan 8.150 nan 0.000 0.444 89 N N 0.266 118.982 118.700 0.027 0.000 2.104 89 N HA -0.128 4.646 4.740 0.057 0.000 0.190 89 N C 1.720 177.211 175.510 -0.033 0.000 1.024 89 N CA 1.599 54.651 53.050 0.004 0.000 0.853 89 N CB -0.670 37.828 38.487 0.020 0.000 1.008 89 N HN 0.270 nan 8.380 nan 0.000 0.424 90 V N 0.903 120.746 119.914 -0.119 0.000 2.261 90 V HA -0.181 3.973 4.120 0.057 0.000 0.246 90 V C 2.459 178.482 176.094 -0.120 0.000 1.047 90 V CA 1.259 63.416 62.300 -0.239 0.000 1.015 90 V CB -0.573 30.698 31.823 -0.920 0.000 0.642 90 V HN 0.065 nan 8.190 nan 0.000 0.446 91 V N -0.177 119.659 119.914 -0.130 0.000 2.343 91 V HA -0.306 3.848 4.120 0.057 0.000 0.247 91 V C 2.417 178.518 176.094 0.012 0.000 1.051 91 V CA 2.395 64.673 62.300 -0.037 0.000 1.036 91 V CB -0.706 31.127 31.823 0.017 0.000 0.654 91 V HN 0.542 nan 8.190 nan 0.000 0.451 92 K N 0.073 120.485 120.400 0.019 0.000 2.057 92 K HA -0.148 4.206 4.320 0.057 0.000 0.206 92 K C 2.252 178.886 176.600 0.056 0.000 1.050 92 K CA 1.416 57.722 56.287 0.031 0.000 0.935 92 K CB -0.310 32.203 32.500 0.021 0.000 0.715 92 K HN 0.425 nan 8.250 nan 0.000 0.439 93 A N 1.199 124.068 122.820 0.080 0.000 1.883 93 A HA -0.158 4.196 4.320 0.057 0.000 0.217 93 A C 2.325 180.094 177.584 0.308 0.000 1.186 93 A CA 2.025 54.146 52.037 0.139 0.000 0.624 93 A CB -0.839 18.183 19.000 0.037 0.000 0.822 93 A HN 0.479 nan 8.150 nan 0.000 0.444 94 A N -0.526 122.482 122.820 0.314 0.000 1.883 94 A HA -0.196 4.158 4.320 0.057 0.000 0.217 94 A C 2.300 179.909 177.584 0.043 0.000 1.186 94 A CA 1.825 53.909 52.037 0.079 0.000 0.624 94 A CB -0.560 18.332 19.000 -0.181 0.000 0.822 94 A HN 0.423 nan 8.150 nan 0.000 0.444 95 R N 0.223 120.746 120.500 0.038 0.000 2.080 95 R HA -0.172 4.202 4.340 0.057 0.000 0.236 95 R C 1.410 177.729 176.300 0.031 0.000 1.137 95 R CA 2.238 58.352 56.100 0.023 0.000 0.943 95 R CB -0.924 29.390 30.300 0.023 0.000 0.846 95 R HN 0.496 nan 8.270 nan 0.000 0.431 96 D N 0.171 120.600 120.400 0.048 0.000 2.178 96 D HA -0.111 4.563 4.640 0.057 0.000 0.201 96 D C 1.494 177.823 176.300 0.049 0.000 0.980 96 D CA 1.489 55.514 54.000 0.042 0.000 0.842 96 D CB -0.199 40.625 40.800 0.040 0.000 0.948 96 D HN 0.368 nan 8.370 nan 0.000 0.472 97 A N -0.149 122.722 122.820 0.083 0.000 2.206 97 A HA 0.350 4.704 4.320 0.057 0.000 0.211 97 A C 1.739 179.349 177.584 0.044 0.000 1.158 97 A CA 1.047 53.139 52.037 0.091 0.000 0.761 97 A CB -0.355 18.758 19.000 0.188 0.000 0.801 97 A HN 0.246 nan 8.150 nan 0.000 0.473 98 G N -0.754 108.055 108.800 0.015 0.000 2.221 98 G HA2 -0.190 3.804 3.960 0.057 0.000 0.265 98 G HA3 -0.190 3.804 3.960 0.057 0.000 0.265 98 G C 0.173 175.044 174.900 -0.048 0.000 1.041 98 G CA 0.140 45.226 45.100 -0.022 0.000 0.807 98 G HN 0.778 nan 8.290 nan 0.000 0.502 99 V N 0.601 120.488 119.914 -0.044 0.000 2.644 99 V HA 0.034 4.188 4.120 0.057 0.000 0.305 99 V C 1.734 177.762 176.094 -0.111 0.000 1.053 99 V CA 0.851 63.107 62.300 -0.073 0.000 1.186 99 V CB 1.076 32.827 31.823 -0.121 0.000 0.895 99 V HN 0.366 nan 8.190 nan 0.000 0.490 100 K N 3.229 123.541 120.400 -0.146 0.000 2.262 100 K HA 0.138 4.492 4.320 0.057 0.000 0.200 100 K C 0.420 176.638 176.600 -0.637 0.000 1.049 100 K CA 0.863 56.944 56.287 -0.344 0.000 0.979 100 K CB 0.127 32.431 32.500 -0.328 0.000 0.773 100 K HN 0.757 nan 8.250 nan 0.000 0.474 101 H N -0.888 118.170 119.070 -0.019 0.000 2.947 101 H HA 0.330 4.920 4.556 0.057 0.000 0.354 101 H C -1.129 174.205 175.328 0.010 0.000 1.085 101 H CA -0.754 55.291 56.048 -0.005 0.000 1.253 101 H CB 1.950 31.713 29.762 0.002 0.000 1.757 101 H HN -0.072 nan 8.280 nan 0.000 0.523 102 I N 2.218 122.870 120.570 0.138 0.000 2.418 102 I HA 0.585 4.789 4.170 0.057 0.000 0.287 102 I C -0.688 175.551 176.117 0.203 0.000 1.008 102 I CA -0.500 60.889 61.300 0.147 0.000 1.104 102 I CB 0.864 38.946 38.000 0.136 0.000 1.264 102 I HN 0.698 nan 8.210 nan 0.000 0.438 103 A N 6.589 129.533 122.820 0.207 0.000 2.317 103 A HA 0.606 4.960 4.320 0.057 0.000 0.327 103 A C -1.746 176.026 177.584 0.313 0.000 1.178 103 A CA -0.320 51.855 52.037 0.230 0.000 0.817 103 A CB 0.790 19.878 19.000 0.147 0.000 1.189 103 A HN 0.705 nan 8.150 nan 0.000 0.489 104 Y N 1.706 122.123 120.300 0.194 0.000 2.373 104 Y HA 0.487 5.071 4.550 0.058 0.000 0.336 104 Y C 0.363 176.254 175.900 -0.015 0.000 0.979 104 Y CA -0.627 57.495 58.100 0.036 0.000 1.080 104 Y CB 1.852 40.320 38.460 0.013 0.000 1.190 104 Y HN 0.717 nan 8.280 nan 0.000 0.446 105 T N 2.991 117.054 114.554 -0.819 0.000 2.855 105 T HA 0.590 4.974 4.350 0.057 0.000 0.290 105 T C 0.615 174.635 174.700 -1.133 0.000 0.941 105 T CA 0.027 61.720 62.100 -0.679 0.000 1.030 105 T CB 0.039 68.702 68.868 -0.341 0.000 0.935 105 T HN 0.852 nan 8.240 nan 0.000 0.564 106 G N 1.676 109.980 108.800 -0.827 0.000 2.773 106 G HA2 0.521 4.515 3.960 0.057 0.000 0.186 106 G HA3 0.521 4.515 3.960 0.057 0.000 0.186 106 G C -1.496 173.005 174.900 -0.665 0.000 1.411 106 G CA -0.932 43.722 45.100 -0.742 0.000 1.054 106 G HN 0.710 nan 8.290 nan 0.000 0.579 107 Y N 0.117 120.060 120.300 -0.594 0.000 2.386 107 Y HA 0.611 5.202 4.550 0.068 0.000 0.334 107 Y C 0.165 175.919 175.900 -0.243 0.000 1.002 107 Y CA -1.271 56.577 58.100 -0.419 0.000 1.068 107 Y CB 1.222 39.468 38.460 -0.356 0.000 1.203 107 Y HN 0.743 nan 8.280 nan 0.000 0.443 108 A N 4.725 127.176 122.820 -0.616 0.000 2.498 108 A HA 0.369 4.723 4.320 0.057 0.000 0.239 108 A C -0.132 177.099 177.584 -0.589 0.000 1.068 108 A CA 0.217 51.868 52.037 -0.644 0.000 0.766 108 A CB -0.696 17.965 19.000 -0.564 0.000 1.003 108 A HN 0.992 nan 8.150 nan 0.000 0.497 109 F N -0.468 119.331 119.950 -0.251 0.000 3.100 109 F HA -0.323 4.210 4.527 0.011 0.000 0.283 109 F C 1.718 177.426 175.800 -0.154 0.000 0.900 109 F CA 0.615 58.507 58.000 -0.180 0.000 1.010 109 F CB -1.998 36.899 39.000 -0.172 0.000 1.029 109 F HN 0.762 nan 8.300 nan 0.000 0.637 110 A N -0.531 122.270 122.820 -0.032 0.000 1.940 110 A HA -0.218 4.136 4.320 0.057 0.000 0.219 110 A C 2.068 179.726 177.584 0.123 0.000 1.176 110 A CA 2.058 54.151 52.037 0.093 0.000 0.631 110 A CB -0.373 18.706 19.000 0.133 0.000 0.814 110 A HN 0.524 nan 8.150 nan 0.000 0.446 111 E N -0.209 120.056 120.200 0.108 0.000 2.204 111 E HA -0.147 4.237 4.350 0.057 0.000 0.195 111 E C 1.481 178.145 176.600 0.108 0.000 0.990 111 E CA 1.421 57.892 56.400 0.118 0.000 0.821 111 E CB -0.105 29.657 29.700 0.105 0.000 0.750 111 E HN 0.714 nan 8.360 nan 0.000 0.477 112 E N -0.343 119.917 120.200 0.099 0.000 2.481 112 E HA 0.126 4.510 4.350 0.057 0.000 0.198 112 E C -0.038 176.598 176.600 0.059 0.000 1.027 112 E CA -0.081 56.359 56.400 0.065 0.000 0.900 112 E CB 0.705 30.425 29.700 0.035 0.000 0.993 112 E HN -0.048 nan 8.360 nan 0.000 0.482 113 S N 0.516 116.267 115.700 0.085 0.000 2.585 113 S HA 0.169 4.673 4.470 0.057 0.000 0.273 113 S C 0.927 175.549 174.600 0.038 0.000 1.339 113 S CA -0.499 57.760 58.200 0.098 0.000 1.028 113 S CB 0.408 63.739 63.200 0.218 0.000 0.906 113 S HN 0.390 nan 8.310 nan 0.000 0.528 114 I N 2.266 122.854 120.570 0.029 0.000 4.025 114 I HA 0.423 4.627 4.170 0.057 0.000 0.336 114 I C -0.078 176.013 176.117 -0.043 0.000 1.390 114 I CA -0.583 60.712 61.300 -0.007 0.000 1.099 114 I CB -0.031 37.973 38.000 0.007 0.000 1.049 114 I HN 0.540 nan 8.210 nan 0.000 0.394 115 I N -2.129 118.404 120.570 -0.061 0.000 2.437 115 I HA 0.563 4.767 4.170 0.057 0.000 0.298 115 I C -1.897 174.083 176.117 -0.228 0.000 0.984 115 I CA -2.075 59.153 61.300 -0.120 0.000 1.214 115 I CB 0.874 38.796 38.000 -0.131 0.000 1.365 115 I HN -0.243 nan 8.210 nan 0.000 0.469 116 P HA -0.184 nan 4.420 nan 0.000 0.216 116 P C 1.661 178.817 177.300 -0.239 0.000 1.150 116 P CA 0.958 63.936 63.100 -0.203 0.000 0.843 116 P CB 0.087 31.742 31.700 -0.076 0.000 0.787 117 L N -0.503 120.557 121.223 -0.272 0.000 2.187 117 L HA -0.138 4.236 4.340 0.057 0.000 0.213 117 L C 2.130 178.839 176.870 -0.268 0.000 1.100 117 L CA 1.699 56.334 54.840 -0.342 0.000 0.765 117 L CB -1.330 40.403 42.059 -0.543 0.000 0.904 117 L HN -0.109 nan 8.230 nan 0.000 0.437 118 A N -1.304 121.390 122.820 -0.211 0.000 1.940 118 A HA -0.275 4.079 4.320 0.057 0.000 0.219 118 A C 2.072 179.691 177.584 0.058 0.000 1.176 118 A CA 1.966 54.020 52.037 0.027 0.000 0.631 118 A CB -1.024 18.004 19.000 0.048 0.000 0.814 118 A HN 0.719 nan 8.150 nan 0.000 0.446 119 H N -1.382 117.689 119.070 0.003 0.000 2.387 119 H HA -0.066 4.524 4.556 0.057 0.000 0.299 119 H C 2.077 177.382 175.328 -0.038 0.000 1.090 119 H CA 0.965 57.011 56.048 -0.003 0.000 1.332 119 H CB 0.049 29.801 29.762 -0.017 0.000 1.386 119 H HN 0.313 nan 8.280 nan 0.000 0.516 120 V N 0.768 120.670 119.914 -0.020 0.000 2.343 120 V HA -0.275 3.879 4.120 0.057 0.000 0.247 120 V C 2.179 178.208 176.094 -0.108 0.000 1.051 120 V CA 1.815 64.026 62.300 -0.149 0.000 1.036 120 V CB -0.442 31.166 31.823 -0.358 0.000 0.654 120 V HN 0.589 nan 8.190 nan 0.000 0.451 121 H N -0.461 118.650 119.070 0.068 0.000 2.357 121 H HA -0.028 4.565 4.556 0.060 0.000 0.301 121 H C 2.308 177.648 175.328 0.020 0.000 1.082 121 H CA 1.570 57.694 56.048 0.128 0.000 1.342 121 H CB -0.222 29.609 29.762 0.116 0.000 1.389 121 H HN 0.329 nan 8.280 nan 0.000 0.511 122 L N 0.105 121.410 121.223 0.137 0.000 2.056 122 L HA -0.094 4.280 4.340 0.057 0.000 0.207 122 L C 2.872 179.801 176.870 0.098 0.000 1.078 122 L CA 0.892 55.772 54.840 0.066 0.000 0.749 122 L CB -0.426 41.734 42.059 0.168 0.000 0.901 122 L HN 0.185 nan 8.230 nan 0.000 0.433 123 A N -0.482 122.401 122.820 0.105 0.000 1.908 123 A HA -0.210 4.144 4.320 0.057 0.000 0.218 123 A C 2.365 179.965 177.584 0.025 0.000 1.181 123 A CA 2.413 54.505 52.037 0.091 0.000 0.627 123 A CB -0.906 18.116 19.000 0.036 0.000 0.818 123 A HN 0.395 nan 8.150 nan 0.000 0.445 124 T N -0.267 114.250 114.554 -0.061 0.000 2.777 124 T HA -0.100 4.284 4.350 0.057 0.000 0.266 124 T C 1.768 176.231 174.700 -0.395 0.000 1.040 124 T CA 1.437 63.408 62.100 -0.215 0.000 1.141 124 T CB -0.231 68.431 68.868 -0.343 0.000 0.868 124 T HN 0.627 nan 8.240 nan 0.000 0.444 125 E N 0.179 120.075 120.200 -0.506 0.000 2.058 125 E HA -0.160 4.223 4.350 0.057 0.000 0.194 125 E C 2.010 178.345 176.600 -0.441 0.000 0.997 125 E CA 1.335 57.242 56.400 -0.822 0.000 0.801 125 E CB -0.271 28.747 29.700 -1.137 0.000 0.746 125 E HN 0.545 nan 8.360 nan 0.000 0.450 126 Y N 0.452 120.637 120.300 -0.192 0.000 2.224 126 Y HA -0.213 4.372 4.550 0.059 0.000 0.289 126 Y C 2.338 178.201 175.900 -0.062 0.000 1.146 126 Y CA 1.056 59.100 58.100 -0.093 0.000 1.182 126 Y CB -0.634 37.786 38.460 -0.068 0.000 0.983 126 Y HN 0.065 nan 8.280 nan 0.000 0.524 127 A N 0.223 123.085 122.820 0.071 0.000 1.883 127 A HA -0.197 4.157 4.320 0.057 0.000 0.217 127 A C 2.262 179.867 177.584 0.035 0.000 1.186 127 A CA 1.965 54.027 52.037 0.041 0.000 0.624 127 A CB -1.113 17.900 19.000 0.021 0.000 0.822 127 A HN 0.470 nan 8.150 nan 0.000 0.444 128 I N -0.854 119.724 120.570 0.013 0.000 2.286 128 I HA -0.277 3.927 4.170 0.057 0.000 0.248 128 I C 2.720 178.884 176.117 0.079 0.000 1.115 128 I CA 1.322 62.668 61.300 0.077 0.000 1.392 128 I CB -0.311 37.797 38.000 0.180 0.000 1.065 128 I HN 0.294 nan 8.210 nan 0.000 0.418 129 R N 0.297 120.826 120.500 0.049 0.000 2.105 129 R HA -0.175 4.199 4.340 0.057 0.000 0.239 129 R C 2.377 178.718 176.300 0.069 0.000 1.135 129 R CA 2.018 58.138 56.100 0.034 0.000 0.967 129 R CB -0.824 29.486 30.300 0.016 0.000 0.861 129 R HN 0.519 nan 8.270 nan 0.000 0.442 130 T N -1.441 113.155 114.554 0.071 0.000 2.977 130 T HA -0.129 4.255 4.350 0.057 0.000 0.271 130 T C 1.934 176.662 174.700 0.046 0.000 1.105 130 T CA 1.606 63.740 62.100 0.057 0.000 1.116 130 T CB -0.409 68.489 68.868 0.049 0.000 0.878 130 T HN 0.401 nan 8.240 nan 0.000 0.509 131 T N -0.728 113.855 114.554 0.049 0.000 3.067 131 T HA 0.054 4.438 4.350 0.057 0.000 0.261 131 T C 1.187 175.908 174.700 0.035 0.000 1.110 131 T CA 0.640 62.763 62.100 0.038 0.000 1.113 131 T CB -0.473 68.418 68.868 0.038 0.000 0.917 131 T HN 0.432 nan 8.240 nan 0.000 0.499 132 N N 0.561 119.292 118.700 0.051 0.000 2.863 132 N HA -0.130 4.644 4.740 0.057 0.000 0.245 132 N C -0.419 175.109 175.510 0.031 0.000 1.001 132 N CA 0.850 53.928 53.050 0.046 0.000 0.901 132 N CB -1.998 36.503 38.487 0.024 0.000 1.124 132 N HN 0.583 nan 8.380 nan 0.000 0.582 133 I N 2.096 122.687 120.570 0.036 0.000 2.556 133 I HA 0.102 4.306 4.170 0.057 0.000 0.284 133 I C -1.703 174.440 176.117 0.043 0.000 1.114 133 I CA -1.380 59.923 61.300 0.005 0.000 1.418 133 I CB 0.315 38.315 38.000 0.001 0.000 1.394 133 I HN -0.246 nan 8.210 nan 0.000 0.552 134 P HA -0.051 nan 4.420 nan 0.000 0.260 134 P C -1.262 176.024 177.300 -0.022 0.000 1.172 134 P CA 0.503 63.567 63.100 -0.061 0.000 0.760 134 P CB -0.019 31.655 31.700 -0.044 0.000 0.773 135 Y N 0.114 120.332 120.300 -0.136 0.000 2.562 135 Y HA 0.842 5.424 4.550 0.053 0.000 0.343 135 Y C -0.503 175.223 175.900 -0.290 0.000 1.025 135 Y CA -1.165 56.792 58.100 -0.239 0.000 1.082 135 Y CB 1.078 39.228 38.460 -0.517 0.000 1.264 135 Y HN 0.119 nan 8.280 nan 0.000 0.478 136 T N 3.268 117.790 114.554 -0.055 0.000 2.881 136 T HA 0.426 4.810 4.350 0.057 0.000 0.291 136 T C -1.316 173.478 174.700 0.157 0.000 0.990 136 T CA -0.488 61.590 62.100 -0.037 0.000 0.976 136 T CB 0.157 69.070 68.868 0.076 0.000 0.970 136 T HN 0.571 nan 8.240 nan 0.000 0.438 137 F N 3.177 123.263 119.950 0.226 0.000 2.350 137 F HA 0.392 4.950 4.527 0.052 0.000 0.365 137 F C 0.406 176.235 175.800 0.049 0.000 1.122 137 F CA -1.116 56.960 58.000 0.125 0.000 1.139 137 F CB 0.638 39.681 39.000 0.072 0.000 1.220 137 F HN 0.242 nan 8.300 nan 0.000 0.499 138 L N 5.742 127.087 121.223 0.202 0.000 2.358 138 L HA 0.328 4.702 4.340 0.057 0.000 0.274 138 L C 0.241 177.090 176.870 -0.036 0.000 1.136 138 L CA -0.230 54.662 54.840 0.088 0.000 0.970 138 L CB -0.003 42.075 42.059 0.031 0.000 1.314 138 L HN 0.499 nan 8.230 nan 0.000 0.427 139 R N 2.300 122.773 120.500 -0.044 0.000 2.308 139 R HA 0.180 4.554 4.340 0.057 0.000 0.325 139 R C -0.401 175.793 176.300 -0.177 0.000 1.161 139 R CA -0.555 55.447 56.100 -0.163 0.000 1.022 139 R CB 0.128 30.302 30.300 -0.210 0.000 1.091 139 R HN 0.463 nan 8.270 nan 0.000 0.497 140 N N 1.384 119.991 118.700 -0.156 0.000 2.525 140 N HA 0.139 4.913 4.740 0.057 0.000 0.271 140 N C 0.066 175.534 175.510 -0.070 0.000 1.194 140 N CA -0.052 52.955 53.050 -0.071 0.000 0.964 140 N CB 1.150 39.633 38.487 -0.006 0.000 1.126 140 N HN 0.517 nan 8.380 nan 0.000 0.452 141 A N 1.736 124.548 122.820 -0.013 0.000 2.366 141 A HA 0.270 4.624 4.320 0.057 0.000 0.250 141 A C 0.496 178.129 177.584 0.082 0.000 1.099 141 A CA -0.439 51.617 52.037 0.032 0.000 0.794 141 A CB -0.058 18.998 19.000 0.094 0.000 1.056 141 A HN 0.674 nan 8.150 nan 0.000 0.499 142 L N 0.421 121.735 121.223 0.153 0.000 2.529 142 L HA -0.049 4.325 4.340 0.057 0.000 0.287 142 L C -0.543 176.462 176.870 0.225 0.000 1.241 142 L CA 0.029 54.936 54.840 0.111 0.000 0.857 142 L CB -0.146 42.082 42.059 0.282 0.000 1.113 142 L HN 0.574 nan 8.230 nan 0.000 0.504 143 Y N 1.395 121.824 120.300 0.215 0.000 2.465 143 Y HA 0.016 4.598 4.550 0.054 0.000 0.331 143 Y C 1.768 177.887 175.900 0.364 0.000 1.102 143 Y CA -0.695 57.544 58.100 0.231 0.000 1.358 143 Y CB 0.110 38.673 38.460 0.171 0.000 1.213 143 Y HN 0.576 nan 8.280 nan 0.000 0.525 144 T N 1.339 116.224 114.554 0.552 0.000 2.803 144 T HA -0.200 4.184 4.350 0.057 0.000 0.269 144 T C 0.964 175.928 174.700 0.440 0.000 1.052 144 T CA 1.940 64.382 62.100 0.569 0.000 1.136 144 T CB -0.179 68.895 68.868 0.344 0.000 0.864 144 T HN 0.627 nan 8.240 nan 0.000 0.467 145 D N 0.585 121.175 120.400 0.316 0.000 2.263 145 D HA -0.055 4.619 4.640 0.057 0.000 0.208 145 D C 1.475 177.897 176.300 0.203 0.000 0.971 145 D CA 0.371 54.493 54.000 0.204 0.000 0.867 145 D CB -0.461 40.412 40.800 0.122 0.000 0.929 145 D HN 0.376 nan 8.370 nan 0.000 0.492 146 F N 0.008 119.986 119.950 0.046 0.000 2.171 146 F HA -0.099 4.461 4.527 0.056 0.000 0.300 146 F C 1.324 176.998 175.800 -0.210 0.000 1.090 146 F CA 1.208 59.094 58.000 -0.191 0.000 1.293 146 F CB -0.025 38.657 39.000 -0.531 0.000 1.013 146 F HN -0.107 nan 8.300 nan 0.000 0.486 147 F N -1.141 119.018 119.950 0.349 0.000 2.582 147 F HA 0.249 4.810 4.527 0.055 0.000 0.290 147 F C 0.335 176.248 175.800 0.189 0.000 1.115 147 F CA 0.002 58.210 58.000 0.347 0.000 1.445 147 F CB -0.300 39.098 39.000 0.664 0.000 1.126 147 F HN -0.417 nan 8.300 nan 0.000 0.574 148 V N 2.450 122.525 119.914 0.268 0.000 2.325 148 V HA 0.404 4.558 4.120 0.057 0.000 0.280 148 V C -1.060 175.080 176.094 0.076 0.000 1.016 148 V CA -0.609 61.760 62.300 0.116 0.000 0.818 148 V CB 0.480 32.309 31.823 0.010 0.000 1.019 148 V HN 0.404 nan 8.190 nan 0.000 0.434 149 N N 1.795 120.529 118.700 0.057 0.000 3.277 149 N HA 0.245 5.019 4.740 0.057 0.000 0.278 149 N C 0.736 176.262 175.510 0.027 0.000 1.544 149 N CA -0.476 52.595 53.050 0.035 0.000 0.869 149 N CB 0.699 39.202 38.487 0.027 0.000 1.584 149 N HN 0.360 nan 8.380 nan 0.000 0.564 150 E N -1.001 119.209 120.200 0.017 0.000 2.209 150 E HA -0.127 4.257 4.350 0.057 0.000 0.196 150 E C 1.436 178.048 176.600 0.020 0.000 0.993 150 E CA 1.343 57.751 56.400 0.014 0.000 0.819 150 E CB -0.768 28.935 29.700 0.006 0.000 0.745 150 E HN 0.698 nan 8.360 nan 0.000 0.477 151 G N 1.893 110.706 108.800 0.022 0.000 2.479 151 G HA2 -0.223 3.771 3.960 0.057 0.000 0.220 151 G HA3 -0.223 3.771 3.960 0.057 0.000 0.220 151 G C 1.577 176.510 174.900 0.056 0.000 1.115 151 G CA 0.600 45.720 45.100 0.033 0.000 0.757 151 G HN 0.223 nan 8.290 nan 0.000 0.560 152 L N -0.454 120.805 121.223 0.060 0.000 2.353 152 L HA -0.063 4.311 4.340 0.057 0.000 0.220 152 L C 3.060 179.965 176.870 0.058 0.000 1.133 152 L CA 0.611 55.493 54.840 0.071 0.000 0.798 152 L CB -0.289 41.807 42.059 0.062 0.000 0.922 152 L HN 0.240 nan 8.230 nan 0.000 0.445 153 R N -0.046 120.480 120.500 0.042 0.000 2.105 153 R HA -0.191 4.183 4.340 0.057 0.000 0.239 153 R C 2.446 178.772 176.300 0.043 0.000 1.135 153 R CA 1.389 57.510 56.100 0.035 0.000 0.967 153 R CB -0.460 29.854 30.300 0.024 0.000 0.861 153 R HN 0.368 nan 8.270 nan 0.000 0.442 154 A N 0.291 123.143 122.820 0.053 0.000 1.940 154 A HA -0.164 4.190 4.320 0.057 0.000 0.219 154 A C 2.170 179.806 177.584 0.086 0.000 1.176 154 A CA 1.814 53.889 52.037 0.065 0.000 0.631 154 A CB -0.362 18.680 19.000 0.071 0.000 0.814 154 A HN 0.235 nan 8.150 nan 0.000 0.446 155 S N -0.774 114.982 115.700 0.095 0.000 2.387 155 S HA -0.089 4.415 4.470 0.057 0.000 0.226 155 S C 2.028 176.670 174.600 0.071 0.000 1.026 155 S CA 1.528 59.787 58.200 0.098 0.000 0.972 155 S CB -0.412 62.853 63.200 0.109 0.000 0.814 155 S HN 0.693 nan 8.310 nan 0.000 0.477 156 T N 2.386 116.973 114.554 0.056 0.000 2.759 156 T HA -0.112 4.272 4.350 0.057 0.000 0.269 156 T C 1.666 176.390 174.700 0.039 0.000 1.042 156 T CA 1.302 63.427 62.100 0.041 0.000 1.140 156 T CB -0.267 68.620 68.868 0.031 0.000 0.864 156 T HN 0.509 nan 8.240 nan 0.000 0.455 157 E N 1.118 121.343 120.200 0.043 0.000 2.047 157 E HA -0.088 4.296 4.350 0.057 0.000 0.191 157 E C 2.562 179.189 176.600 0.044 0.000 0.987 157 E CA 1.455 57.879 56.400 0.039 0.000 0.799 157 E CB -0.103 29.619 29.700 0.037 0.000 0.752 157 E HN 0.562 nan 8.360 nan 0.000 0.449 158 S N -0.622 115.114 115.700 0.060 0.000 2.461 158 S HA 0.066 4.570 4.470 0.057 0.000 0.228 158 S C 1.718 176.350 174.600 0.052 0.000 1.005 158 S CA 0.558 58.798 58.200 0.067 0.000 0.942 158 S CB 0.233 63.496 63.200 0.105 0.000 0.776 158 S HN 0.402 nan 8.310 nan 0.000 0.514 159 G N 0.505 109.334 108.800 0.048 0.000 2.143 159 G HA2 0.071 4.065 3.960 0.057 0.000 0.248 159 G HA3 0.071 4.065 3.960 0.057 0.000 0.248 159 G C 0.080 175.002 174.900 0.037 0.000 0.991 159 G CA 0.015 45.138 45.100 0.038 0.000 0.689 159 G HN 1.606 nan 8.290 nan 0.000 0.522 160 A N -0.700 122.148 122.820 0.047 0.000 2.517 160 A HA 0.758 5.112 4.320 0.057 0.000 0.297 160 A C -0.518 177.097 177.584 0.052 0.000 1.050 160 A CA -0.585 51.471 52.037 0.032 0.000 0.694 160 A CB 1.223 20.214 19.000 -0.015 0.000 1.277 160 A HN 0.725 nan 8.150 nan 0.000 0.400 161 I N 2.398 123.012 120.570 0.072 0.000 2.304 161 I HA 0.362 4.566 4.170 0.057 0.000 0.291 161 I C -0.612 175.515 176.117 0.017 0.000 1.018 161 I CA -0.729 60.626 61.300 0.092 0.000 1.260 161 I CB 1.635 39.735 38.000 0.167 0.000 1.390 161 I HN 0.321 nan 8.210 nan 0.000 0.475 162 V N 5.711 125.535 119.914 -0.150 0.000 2.347 162 V HA 0.514 4.668 4.120 0.057 0.000 0.280 162 V C 0.258 176.143 176.094 -0.349 0.000 1.021 162 V CA -0.272 61.796 62.300 -0.387 0.000 0.847 162 V CB 1.361 32.563 31.823 -1.035 0.000 0.990 162 V HN 0.892 nan 8.190 nan 0.000 0.444 163 T N 0.698 115.018 114.554 -0.390 0.000 2.864 163 T HA 0.394 4.778 4.350 0.057 0.000 0.299 163 T C -0.066 174.386 174.700 -0.414 0.000 1.166 163 T CA -0.852 60.816 62.100 -0.719 0.000 1.007 163 T CB 2.022 70.031 68.868 -1.431 0.000 1.219 163 T HN 0.540 nan 8.240 nan 0.000 0.506 164 N N 0.269 118.778 118.700 -0.318 0.000 2.376 164 N HA 0.268 5.042 4.740 0.057 0.000 0.249 164 N C 0.995 176.476 175.510 -0.048 0.000 1.140 164 N CA -0.178 52.816 53.050 -0.092 0.000 0.870 164 N CB 0.379 38.903 38.487 0.062 0.000 1.124 164 N HN 0.728 nan 8.380 nan 0.000 0.505 165 A N -0.087 122.615 122.820 -0.196 0.000 2.218 165 A HA 0.468 4.822 4.320 0.057 0.000 0.209 165 A C 1.515 179.125 177.584 0.042 0.000 1.168 165 A CA 0.468 52.470 52.037 -0.058 0.000 0.804 165 A CB -0.670 18.219 19.000 -0.186 0.000 0.834 165 A HN 0.530 nan 8.150 nan 0.000 0.482 166 G N 0.345 109.180 108.800 0.059 0.000 2.634 166 G HA2 -0.373 3.621 3.960 0.057 0.000 0.309 166 G HA3 -0.373 3.621 3.960 0.057 0.000 0.309 166 G C 0.984 175.985 174.900 0.168 0.000 1.265 166 G CA 1.513 46.668 45.100 0.091 0.000 0.998 166 G HN 1.619 nan 8.290 nan 0.000 0.551 167 S N 0.739 116.495 115.700 0.093 0.000 2.573 167 S HA 0.552 5.056 4.470 0.057 0.000 0.244 167 S C 1.095 175.710 174.600 0.025 0.000 0.984 167 S CA 0.758 59.003 58.200 0.075 0.000 1.001 167 S CB 0.244 63.473 63.200 0.047 0.000 0.788 167 S HN 1.938 nan 8.310 nan 0.000 0.456 168 G N 1.601 110.419 108.800 0.029 0.000 2.353 168 G HA2 0.389 4.383 3.960 0.057 0.000 0.239 168 G HA3 0.389 4.383 3.960 0.057 0.000 0.239 168 G C -0.169 174.666 174.900 -0.108 0.000 1.295 168 G CA -0.417 44.673 45.100 -0.018 0.000 0.884 168 G HN 0.573 nan 8.290 nan 0.000 0.537 169 I N 1.136 121.617 120.570 -0.149 0.000 2.428 169 I HA 0.215 4.419 4.170 0.057 0.000 0.289 169 I C -0.062 175.831 176.117 -0.375 0.000 1.019 169 I CA -0.440 60.715 61.300 -0.242 0.000 1.351 169 I CB 1.710 39.612 38.000 -0.163 0.000 1.412 169 I HN 0.046 nan 8.210 nan 0.000 0.513 170 V N 5.359 124.878 119.914 -0.659 0.000 2.444 170 V HA 0.211 4.365 4.120 0.057 0.000 0.294 170 V C 0.150 175.881 176.094 -0.605 0.000 1.022 170 V CA -0.721 61.066 62.300 -0.855 0.000 0.850 170 V CB 1.494 32.213 31.823 -1.840 0.000 0.992 170 V HN 0.863 nan 8.190 nan 0.000 0.426 171 N N 2.113 120.664 118.700 -0.248 0.000 2.279 171 N HA 0.013 4.787 4.740 0.057 0.000 0.226 171 N C 0.572 176.133 175.510 0.085 0.000 1.126 171 N CA -0.034 52.987 53.050 -0.048 0.000 0.846 171 N CB 0.257 38.743 38.487 -0.002 0.000 1.050 171 N HN 0.639 nan 8.380 nan 0.000 0.502 172 S N -0.567 115.223 115.700 0.151 0.000 2.566 172 S HA 0.320 4.824 4.470 0.057 0.000 0.280 172 S C 0.245 175.043 174.600 0.329 0.000 1.343 172 S CA -0.517 57.882 58.200 0.332 0.000 1.036 172 S CB 0.806 64.351 63.200 0.575 0.000 0.866 172 S HN 0.031 nan 8.310 nan 0.000 0.526 173 V N 1.576 121.670 119.914 0.301 0.000 3.001 173 V HA 0.594 4.748 4.120 0.057 0.000 0.314 173 V C 0.640 176.889 176.094 0.258 0.000 1.099 173 V CA -0.645 61.795 62.300 0.233 0.000 0.989 173 V CB 2.039 33.963 31.823 0.167 0.000 1.040 173 V HN 1.176 nan 8.190 nan 0.000 0.434 174 T N -0.092 114.563 114.554 0.168 0.000 2.898 174 T HA 0.263 4.647 4.350 0.057 0.000 0.301 174 T C 1.091 175.827 174.700 0.059 0.000 1.049 174 T CA -0.280 61.892 62.100 0.120 0.000 1.095 174 T CB 0.750 69.658 68.868 0.067 0.000 0.976 174 T HN 0.585 nan 8.240 nan 0.000 0.539 175 R N 1.111 121.561 120.500 -0.084 0.000 2.117 175 R HA -0.173 4.201 4.340 0.057 0.000 0.243 175 R C 2.564 178.818 176.300 -0.077 0.000 1.143 175 R CA 1.740 57.691 56.100 -0.248 0.000 0.968 175 R CB -0.486 29.561 30.300 -0.421 0.000 0.863 175 R HN 0.819 nan 8.270 nan 0.000 0.444 176 N N 1.005 119.696 118.700 -0.015 0.000 2.069 176 N HA -0.217 4.557 4.740 0.057 0.000 0.191 176 N C 1.314 176.830 175.510 0.009 0.000 1.031 176 N CA 1.518 54.608 53.050 0.066 0.000 0.852 176 N CB 0.076 38.618 38.487 0.092 0.000 1.018 176 N HN 0.363 nan 8.380 nan 0.000 0.423 177 E N 0.396 120.590 120.200 -0.010 0.000 2.106 177 E HA -0.095 4.289 4.350 0.057 0.000 0.192 177 E C 2.228 178.784 176.600 -0.072 0.000 0.984 177 E CA 0.577 56.944 56.400 -0.054 0.000 0.806 177 E CB 0.007 29.700 29.700 -0.011 0.000 0.750 177 E HN 0.414 nan 8.360 nan 0.000 0.458 178 L N 0.592 121.804 121.223 -0.019 0.000 2.093 178 L HA -0.143 4.231 4.340 0.057 0.000 0.208 178 L C 2.548 179.390 176.870 -0.046 0.000 1.085 178 L CA 0.909 55.745 54.840 -0.007 0.000 0.755 178 L CB -0.390 41.718 42.059 0.082 0.000 0.904 178 L HN 0.136 nan 8.230 nan 0.000 0.435 179 A N -0.037 122.751 122.820 -0.053 0.000 1.930 179 A HA -0.187 4.167 4.320 0.057 0.000 0.217 179 A C 2.190 179.669 177.584 -0.176 0.000 1.175 179 A CA 1.358 53.372 52.037 -0.038 0.000 0.627 179 A CB -0.578 18.471 19.000 0.083 0.000 0.815 179 A HN 0.311 nan 8.150 nan 0.000 0.443 180 L N -0.043 120.921 121.223 -0.432 0.000 2.046 180 L HA -0.071 4.303 4.340 0.057 0.000 0.208 180 L C 2.600 179.304 176.870 -0.277 0.000 1.077 180 L CA 2.240 56.722 54.840 -0.597 0.000 0.747 180 L CB -0.910 40.774 42.059 -0.625 0.000 0.896 180 L HN 0.332 nan 8.230 nan 0.000 0.432 181 A N -0.412 122.285 122.820 -0.205 0.000 1.902 181 A HA -0.100 4.254 4.320 0.057 0.000 0.217 181 A C 2.472 179.958 177.584 -0.163 0.000 1.181 181 A CA 1.947 53.874 52.037 -0.183 0.000 0.623 181 A CB -1.227 17.677 19.000 -0.159 0.000 0.818 181 A HN 0.597 nan 8.150 nan 0.000 0.443 182 A N -0.100 122.655 122.820 -0.108 0.000 1.877 182 A HA 0.124 4.478 4.320 0.057 0.000 0.216 182 A C 2.532 180.086 177.584 -0.051 0.000 1.186 182 A CA 2.287 54.287 52.037 -0.061 0.000 0.620 182 A CB -1.106 17.885 19.000 -0.015 0.000 0.822 182 A HN 1.106 nan 8.150 nan 0.000 0.443 183 A N -1.108 121.683 122.820 -0.049 0.000 1.902 183 A HA -0.083 4.271 4.320 0.057 0.000 0.217 183 A C 2.309 179.872 177.584 -0.035 0.000 1.181 183 A CA 2.329 54.357 52.037 -0.015 0.000 0.623 183 A CB -1.286 17.730 19.000 0.027 0.000 0.818 183 A HN 0.445 nan 8.150 nan 0.000 0.443 184 T N -0.334 114.171 114.554 -0.082 0.000 2.674 184 T HA -0.133 4.251 4.350 0.057 0.000 0.265 184 T C 1.886 176.544 174.700 -0.071 0.000 1.039 184 T CA 1.616 63.670 62.100 -0.077 0.000 1.150 184 T CB -0.510 68.285 68.868 -0.121 0.000 0.864 184 T HN 0.141 nan 8.240 nan 0.000 0.427 185 V N 1.601 121.413 119.914 -0.170 0.000 2.332 185 V HA -0.145 4.009 4.120 0.057 0.000 0.248 185 V C 2.464 178.561 176.094 0.006 0.000 1.055 185 V CA 1.554 63.727 62.300 -0.213 0.000 1.038 185 V CB -0.678 30.964 31.823 -0.301 0.000 0.651 185 V HN 0.452 nan 8.190 nan 0.000 0.450 186 L N 0.470 121.690 121.223 -0.006 0.000 2.265 186 L HA -0.106 4.268 4.340 0.057 0.000 0.215 186 L C 1.984 178.861 176.870 0.012 0.000 1.117 186 L CA 1.836 56.685 54.840 0.014 0.000 0.782 186 L CB -0.670 41.404 42.059 0.024 0.000 0.914 186 L HN 0.589 nan 8.230 nan 0.000 0.441 187 T N -3.750 110.816 114.554 0.020 0.000 3.182 187 T HA 0.255 4.639 4.350 0.057 0.000 0.277 187 T C 0.089 174.801 174.700 0.021 0.000 1.013 187 T CA -0.594 61.516 62.100 0.016 0.000 0.900 187 T CB -0.075 68.803 68.868 0.017 0.000 1.098 187 T HN 0.450 nan 8.240 nan 0.000 0.543 188 E N -0.187 120.039 120.200 0.043 0.000 2.412 188 E HA 0.458 4.842 4.350 0.057 0.000 0.279 188 E C -1.296 175.297 176.600 -0.012 0.000 0.984 188 E CA -1.145 55.271 56.400 0.026 0.000 0.788 188 E CB 1.150 30.883 29.700 0.054 0.000 1.277 188 E HN 0.004 nan 8.360 nan 0.000 0.455 189 E N 0.070 120.217 120.200 -0.088 0.000 2.392 189 E HA 0.311 4.695 4.350 0.057 0.000 0.256 189 E C 0.729 177.135 176.600 -0.322 0.000 1.145 189 E CA 0.720 57.029 56.400 -0.150 0.000 0.929 189 E CB 0.939 30.572 29.700 -0.112 0.000 0.998 189 E HN 0.958 nan 8.360 nan 0.000 0.442 190 G N 0.976 109.599 108.800 -0.295 0.000 2.195 190 G HA2 -0.210 3.784 3.960 0.057 0.000 0.224 190 G HA3 -0.210 3.784 3.960 0.057 0.000 0.224 190 G C 0.471 175.154 174.900 -0.361 0.000 0.990 190 G CA -0.009 44.878 45.100 -0.354 0.000 0.639 190 G HN 0.567 nan 8.290 nan 0.000 0.514 191 H N 0.837 119.903 119.070 -0.006 0.000 2.542 191 H HA 0.270 4.859 4.556 0.054 0.000 0.283 191 H C 0.731 176.005 175.328 -0.090 0.000 1.059 191 H CA 0.102 56.173 56.048 0.038 0.000 1.162 191 H CB 0.503 30.334 29.762 0.115 0.000 1.539 191 H HN 0.573 nan 8.280 nan 0.000 0.543 192 E N 1.309 121.469 120.200 -0.067 0.000 2.344 192 E HA 0.018 4.402 4.350 0.057 0.000 0.270 192 E C -0.029 176.351 176.600 -0.366 0.000 1.021 192 E CA -0.093 56.204 56.400 -0.171 0.000 0.887 192 E CB 0.340 29.985 29.700 -0.091 0.000 0.997 192 E HN 0.345 nan 8.360 nan 0.000 0.429 193 N N 2.131 120.381 118.700 -0.750 0.000 2.740 193 N HA -0.184 4.590 4.740 0.057 0.000 0.248 193 N C -1.233 173.790 175.510 -0.813 0.000 1.062 193 N CA 0.484 52.791 53.050 -1.239 0.000 0.704 193 N CB -0.369 37.749 38.487 -0.616 0.000 0.968 193 N HN 0.297 nan 8.380 nan 0.000 0.547 194 K N 0.419 120.405 120.400 -0.689 0.000 2.375 194 K HA 0.527 4.881 4.320 0.057 0.000 0.249 194 K C -0.305 176.061 176.600 -0.391 0.000 0.942 194 K CA -0.468 55.544 56.287 -0.457 0.000 0.806 194 K CB 2.060 34.253 32.500 -0.511 0.000 1.227 194 K HN -0.089 nan 8.250 nan 0.000 0.430 195 T N 1.965 116.308 114.554 -0.353 0.000 2.807 195 T HA 0.505 4.889 4.350 0.057 0.000 0.279 195 T C -1.065 173.362 174.700 -0.455 0.000 0.993 195 T CA -0.484 61.505 62.100 -0.186 0.000 0.970 195 T CB 0.287 69.189 68.868 0.057 0.000 0.950 195 T HN 0.229 nan 8.240 nan 0.000 0.441 196 Y N 1.816 122.121 120.300 0.009 0.000 2.364 196 Y HA 0.396 4.971 4.550 0.041 0.000 0.340 196 Y C 0.620 176.438 175.900 -0.136 0.000 0.975 196 Y CA -1.349 56.717 58.100 -0.058 0.000 1.089 196 Y CB 1.275 39.697 38.460 -0.064 0.000 1.192 196 Y HN 0.482 nan 8.280 nan 0.000 0.454 197 N N 4.601 123.262 118.700 -0.064 0.000 2.500 197 N HA 0.270 5.044 4.740 0.057 0.000 0.236 197 N C -1.142 174.274 175.510 -0.156 0.000 1.022 197 N CA -0.221 52.643 53.050 -0.310 0.000 0.935 197 N CB 0.997 39.009 38.487 -0.793 0.000 1.147 197 N HN 0.587 nan 8.380 nan 0.000 0.512 198 L N 3.277 124.434 121.223 -0.110 0.000 2.358 198 L HA 0.301 4.675 4.340 0.057 0.000 0.274 198 L C 0.398 177.256 176.870 -0.019 0.000 1.136 198 L CA -0.587 54.226 54.840 -0.045 0.000 0.970 198 L CB -0.050 41.988 42.059 -0.034 0.000 1.314 198 L HN 0.185 nan 8.230 nan 0.000 0.427 199 V N -0.885 119.037 119.914 0.014 0.000 3.167 199 V HA 0.598 4.752 4.120 0.057 0.000 0.310 199 V C -0.154 175.987 176.094 0.079 0.000 1.207 199 V CA -0.818 61.521 62.300 0.065 0.000 1.059 199 V CB 2.015 33.909 31.823 0.117 0.000 1.079 199 V HN 0.351 nan 8.190 nan 0.000 0.446 200 S N 1.271 117.029 115.700 0.097 0.000 2.565 200 S HA 0.356 4.860 4.470 0.057 0.000 0.274 200 S C 0.609 175.255 174.600 0.076 0.000 1.309 200 S CA 0.045 58.301 58.200 0.093 0.000 1.043 200 S CB 0.294 63.572 63.200 0.131 0.000 0.939 200 S HN 1.143 nan 8.310 nan 0.000 0.504 201 N N 3.280 122.018 118.700 0.063 0.000 2.279 201 N HA 0.106 4.880 4.740 0.057 0.000 0.226 201 N C -0.631 174.906 175.510 0.045 0.000 1.126 201 N CA -0.174 52.906 53.050 0.049 0.000 0.846 201 N CB 0.147 38.659 38.487 0.043 0.000 1.050 201 N HN 0.604 nan 8.380 nan 0.000 0.502 202 Q N 0.892 120.729 119.800 0.063 0.000 3.300 202 Q HA 0.304 4.678 4.340 0.057 0.000 0.271 202 Q C -2.551 173.518 176.000 0.115 0.000 0.926 202 Q CA -1.441 54.404 55.803 0.071 0.000 0.788 202 Q CB 1.814 30.592 28.738 0.066 0.000 1.385 202 Q HN 0.296 nan 8.270 nan 0.000 0.424 203 P HA 0.166 nan 4.420 nan 0.000 0.274 203 P C -0.534 176.825 177.300 0.098 0.000 1.256 203 P CA -0.147 62.973 63.100 0.032 0.000 0.795 203 P CB 0.797 32.448 31.700 -0.082 0.000 1.038 204 W N -0.939 120.294 121.300 -0.112 0.000 3.040 204 W HA 0.576 5.267 4.660 0.051 0.000 0.344 204 W C -1.277 175.116 176.519 -0.210 0.000 1.201 204 W CA -0.865 56.389 57.345 -0.151 0.000 1.119 204 W CB 0.549 29.902 29.460 -0.178 0.000 1.478 204 W HN 0.468 nan 8.180 nan 0.000 0.586 205 T N -2.723 111.867 114.554 0.059 0.000 2.907 205 T HA 0.472 4.856 4.350 0.057 0.000 0.290 205 T C 0.122 174.815 174.700 -0.011 0.000 1.066 205 T CA -0.541 61.495 62.100 -0.106 0.000 1.012 205 T CB 1.958 70.818 68.868 -0.012 0.000 1.184 205 T HN 0.251 nan 8.240 nan 0.000 0.522 206 F N 0.582 120.477 119.950 -0.092 0.000 2.259 206 F HA 0.041 4.604 4.527 0.060 0.000 0.298 206 F C 2.159 177.835 175.800 -0.206 0.000 1.088 206 F CA 0.881 58.735 58.000 -0.244 0.000 1.358 206 F CB -0.425 38.061 39.000 -0.856 0.000 1.040 206 F HN 0.543 nan 8.300 nan 0.000 0.505 207 D N 0.326 120.778 120.400 0.086 0.000 2.116 207 D HA -0.244 4.430 4.640 0.057 0.000 0.193 207 D C 2.135 178.491 176.300 0.093 0.000 0.998 207 D CA 1.528 55.620 54.000 0.154 0.000 0.836 207 D CB -0.403 40.490 40.800 0.154 0.000 0.951 207 D HN 0.370 nan 8.370 nan 0.000 0.449 208 E N -0.365 119.880 120.200 0.076 0.000 2.077 208 E HA -0.172 4.212 4.350 0.057 0.000 0.193 208 E C 2.100 178.702 176.600 0.002 0.000 0.989 208 E CA 0.443 56.873 56.400 0.050 0.000 0.800 208 E CB -0.112 29.634 29.700 0.078 0.000 0.746 208 E HN 0.087 nan 8.360 nan 0.000 0.452 209 L N 0.885 122.099 121.223 -0.015 0.000 2.042 209 L HA -0.126 4.248 4.340 0.057 0.000 0.210 209 L C 2.229 179.086 176.870 -0.021 0.000 1.076 209 L CA 2.248 57.021 54.840 -0.111 0.000 0.749 209 L CB -0.783 41.176 42.059 -0.166 0.000 0.893 209 L HN 0.178 nan 8.230 nan 0.000 0.432 210 A N -1.165 121.684 122.820 0.048 0.000 1.933 210 A HA -0.254 4.100 4.320 0.057 0.000 0.218 210 A C 2.247 179.854 177.584 0.038 0.000 1.175 210 A CA 1.652 53.729 52.037 0.067 0.000 0.628 210 A CB -0.603 18.468 19.000 0.118 0.000 0.814 210 A HN 0.599 nan 8.150 nan 0.000 0.444 211 Q N 0.143 119.961 119.800 0.030 0.000 2.083 211 Q HA -0.029 4.345 4.340 0.057 0.000 0.198 211 Q C 1.702 177.701 176.000 -0.001 0.000 0.969 211 Q CA 1.758 57.571 55.803 0.018 0.000 0.838 211 Q CB -0.465 28.285 28.738 0.020 0.000 0.900 211 Q HN 0.649 nan 8.270 nan 0.000 0.436 212 I N -0.071 120.486 120.570 -0.022 0.000 2.179 212 I HA -0.238 3.966 4.170 0.057 0.000 0.242 212 I C 1.983 178.080 176.117 -0.033 0.000 1.088 212 I CA 0.651 61.926 61.300 -0.042 0.000 1.357 212 I CB -0.322 37.626 38.000 -0.087 0.000 1.051 212 I HN 0.282 nan 8.210 nan 0.000 0.409 213 L N 0.371 121.578 121.223 -0.026 0.000 2.042 213 L HA -0.205 4.169 4.340 0.057 0.000 0.210 213 L C 2.630 179.502 176.870 0.002 0.000 1.076 213 L CA 1.827 56.661 54.840 -0.009 0.000 0.749 213 L CB -0.757 41.308 42.059 0.009 0.000 0.893 213 L HN 0.117 nan 8.230 nan 0.000 0.432 214 S N -0.482 115.223 115.700 0.009 0.000 2.359 214 S HA -0.239 4.265 4.470 0.057 0.000 0.224 214 S C 1.788 176.390 174.600 0.004 0.000 1.035 214 S CA 1.675 59.881 58.200 0.011 0.000 1.018 214 S CB -0.307 62.902 63.200 0.015 0.000 0.876 214 S HN 0.547 nan 8.310 nan 0.000 0.448 215 E N 0.348 120.547 120.200 -0.001 0.000 2.051 215 E HA -0.112 4.272 4.350 0.057 0.000 0.192 215 E C 2.162 178.759 176.600 -0.006 0.000 0.991 215 E CA 1.292 57.689 56.400 -0.004 0.000 0.799 215 E CB -0.210 29.485 29.700 -0.009 0.000 0.748 215 E HN 0.234 nan 8.360 nan 0.000 0.449 216 V N 1.002 120.909 119.914 -0.010 0.000 2.358 216 V HA -0.233 3.921 4.120 0.057 0.000 0.246 216 V C 2.359 178.450 176.094 -0.005 0.000 1.047 216 V CA 2.035 64.329 62.300 -0.011 0.000 1.035 216 V CB -0.373 31.440 31.823 -0.017 0.000 0.658 216 V HN 0.371 nan 8.190 nan 0.000 0.452 217 S N -0.815 114.885 115.700 -0.001 0.000 2.503 217 S HA 0.254 4.758 4.470 0.057 0.000 0.217 217 S C 1.764 176.367 174.600 0.005 0.000 0.999 217 S CA 0.949 59.151 58.200 0.004 0.000 0.914 217 S CB 0.753 63.958 63.200 0.008 0.000 0.782 217 S HN 1.110 nan 8.310 nan 0.000 0.520 218 G N 1.312 110.115 108.800 0.005 0.000 2.205 218 G HA2 -0.336 3.658 3.960 0.057 0.000 0.261 218 G HA3 -0.336 3.658 3.960 0.057 0.000 0.261 218 G C -0.008 174.897 174.900 0.008 0.000 0.980 218 G CA 0.588 45.691 45.100 0.006 0.000 0.632 218 G HN 0.904 nan 8.290 nan 0.000 0.533 219 K N 0.460 120.866 120.400 0.011 0.000 2.159 219 K HA 0.644 4.998 4.320 0.057 0.000 0.266 219 K C 0.314 176.924 176.600 0.017 0.000 0.975 219 K CA -0.906 55.389 56.287 0.014 0.000 0.865 219 K CB 0.885 33.395 32.500 0.017 0.000 1.087 219 K HN -0.015 nan 8.250 nan 0.000 0.446 220 K N 3.117 123.527 120.400 0.017 0.000 2.402 220 K HA 0.112 4.466 4.320 0.057 0.000 0.285 220 K C -1.445 175.170 176.600 0.025 0.000 1.054 220 K CA -0.037 56.261 56.287 0.019 0.000 1.001 220 K CB 0.349 32.858 32.500 0.016 0.000 0.946 220 K HN 0.394 nan 8.250 nan 0.000 0.473 221 V N 6.235 126.168 119.914 0.031 0.000 2.487 221 V HA 0.399 4.553 4.120 0.057 0.000 0.298 221 V C -0.467 175.657 176.094 0.050 0.000 1.028 221 V CA -1.003 61.322 62.300 0.041 0.000 0.860 221 V CB 1.546 33.398 31.823 0.048 0.000 0.991 221 V HN 0.634 nan 8.190 nan 0.000 0.427 222 V N 1.221 121.164 119.914 0.049 0.000 2.834 222 V HA 0.567 4.721 4.120 0.057 0.000 0.313 222 V C 0.055 176.213 176.094 0.106 0.000 1.060 222 V CA -0.681 61.655 62.300 0.060 0.000 0.989 222 V CB 1.584 33.420 31.823 0.022 0.000 1.041 222 V HN 0.971 nan 8.190 nan 0.000 0.459 223 H N 2.966 122.043 119.070 0.012 0.000 2.668 223 H HA 0.343 4.933 4.556 0.058 0.000 0.303 223 H C -0.480 174.817 175.328 -0.052 0.000 1.074 223 H CA -0.327 55.719 56.048 -0.003 0.000 1.406 223 H CB 1.098 30.890 29.762 0.050 0.000 1.442 223 H HN 0.886 nan 8.280 nan 0.000 0.482 224 Q N 8.009 127.653 119.800 -0.260 0.000 2.400 224 Q HA 0.308 4.682 4.340 0.057 0.000 0.255 224 Q C -2.716 172.991 176.000 -0.489 0.000 1.008 224 Q CA -2.184 53.419 55.803 -0.332 0.000 0.841 224 Q CB 1.532 30.138 28.738 -0.221 0.000 1.220 224 Q HN 0.511 nan 8.270 nan 0.000 0.474 225 P HA 0.138 nan 4.420 nan 0.000 0.292 225 P C -0.825 176.326 177.300 -0.248 0.000 1.287 225 P CA -0.192 62.643 63.100 -0.442 0.000 0.800 225 P CB 1.390 32.863 31.700 -0.378 0.000 0.945 226 V N 0.442 120.238 119.914 -0.197 0.000 3.158 226 V HA 0.759 4.913 4.120 0.057 0.000 0.311 226 V C 0.241 176.302 176.094 -0.055 0.000 1.181 226 V CA -1.145 61.081 62.300 -0.122 0.000 1.054 226 V CB 1.187 32.929 31.823 -0.135 0.000 1.085 226 V HN 0.635 nan 8.190 nan 0.000 0.446 227 S N 0.063 115.758 115.700 -0.007 0.000 2.600 227 S HA 0.303 4.807 4.470 0.057 0.000 0.265 227 S C 0.785 175.450 174.600 0.108 0.000 1.325 227 S CA 0.392 58.628 58.200 0.060 0.000 1.002 227 S CB 0.307 63.550 63.200 0.071 0.000 0.921 227 S HN 1.116 nan 8.310 nan 0.000 0.554 228 F N 1.436 121.399 119.950 0.021 0.000 2.063 228 F HA -0.197 4.364 4.527 0.055 0.000 0.298 228 F C 2.405 178.233 175.800 0.047 0.000 1.105 228 F CA 2.565 60.591 58.000 0.043 0.000 1.215 228 F CB -0.387 38.634 39.000 0.035 0.000 0.972 228 F HN 0.757 nan 8.300 nan 0.000 0.483 229 E N 0.250 120.594 120.200 0.240 0.000 2.107 229 E HA -0.140 4.244 4.350 0.057 0.000 0.191 229 E C 2.074 178.699 176.600 0.043 0.000 0.982 229 E CA 1.396 57.876 56.400 0.134 0.000 0.809 229 E CB -0.207 29.595 29.700 0.171 0.000 0.756 229 E HN 0.561 nan 8.360 nan 0.000 0.459 230 E N -0.060 120.168 120.200 0.046 0.000 2.077 230 E HA -0.226 4.158 4.350 0.057 0.000 0.193 230 E C 1.872 178.499 176.600 0.045 0.000 0.989 230 E CA 1.195 57.617 56.400 0.037 0.000 0.800 230 E CB -0.033 29.676 29.700 0.014 0.000 0.746 230 E HN 0.152 nan 8.360 nan 0.000 0.452 231 E N 1.557 121.758 120.200 0.000 0.000 2.017 231 E HA -0.220 4.164 4.350 0.057 0.000 0.193 231 E C 1.857 178.482 176.600 0.042 0.000 0.997 231 E CA 1.529 57.948 56.400 0.032 0.000 0.804 231 E CB -0.025 29.669 29.700 -0.010 0.000 0.757 231 E HN 0.007 nan 8.360 nan 0.000 0.448 232 K N -0.239 120.086 120.400 -0.124 0.000 2.059 232 K HA -0.210 4.144 4.320 0.057 0.000 0.212 232 K C 1.836 178.423 176.600 -0.022 0.000 1.050 232 K CA 1.868 58.077 56.287 -0.130 0.000 0.927 232 K CB -0.127 32.246 32.500 -0.212 0.000 0.714 232 K HN 0.132 nan 8.250 nan 0.000 0.447 233 N N -0.086 118.625 118.700 0.017 0.000 2.188 233 N HA -0.152 4.622 4.740 0.057 0.000 0.184 233 N C 1.508 177.057 175.510 0.065 0.000 1.018 233 N CA 0.990 54.063 53.050 0.038 0.000 0.858 233 N CB -0.400 38.117 38.487 0.050 0.000 0.989 233 N HN 0.198 nan 8.380 nan 0.000 0.426 234 F N 1.609 121.547 119.950 -0.020 0.000 2.134 234 F HA -0.037 4.524 4.527 0.057 0.000 0.299 234 F C 1.869 177.670 175.800 0.001 0.000 1.097 234 F CA 1.130 59.125 58.000 -0.008 0.000 1.264 234 F CB -0.255 38.740 39.000 -0.008 0.000 1.001 234 F HN -0.069 nan 8.300 nan 0.000 0.479 235 L N -0.646 120.528 121.223 -0.081 0.000 2.072 235 L HA -0.162 4.212 4.340 0.057 0.000 0.205 235 L C 2.401 179.181 176.870 -0.149 0.000 1.079 235 L CA 0.894 55.641 54.840 -0.155 0.000 0.752 235 L CB -0.848 41.226 42.059 0.025 0.000 0.906 235 L HN 0.016 nan 8.230 nan 0.000 0.436 236 V N 0.144 120.009 119.914 -0.083 0.000 2.287 236 V HA -0.318 3.836 4.120 0.057 0.000 0.248 236 V C 1.993 178.031 176.094 -0.093 0.000 1.053 236 V CA 2.117 64.379 62.300 -0.062 0.000 1.027 236 V CB -0.829 30.976 31.823 -0.030 0.000 0.646 236 V HN 0.519 nan 8.190 nan 0.000 0.447 237 N N 0.117 118.745 118.700 -0.119 0.000 2.430 237 N HA -0.113 4.661 4.740 0.057 0.000 0.186 237 N C 1.369 176.768 175.510 -0.185 0.000 1.032 237 N CA 1.015 53.988 53.050 -0.129 0.000 0.893 237 N CB -0.114 38.308 38.487 -0.109 0.000 0.957 237 N HN 0.521 nan 8.380 nan 0.000 0.442 238 A N -0.081 122.575 122.820 -0.273 0.000 2.423 238 A HA 0.433 4.787 4.320 0.057 0.000 0.246 238 A C 1.233 178.728 177.584 -0.148 0.000 1.278 238 A CA 0.368 52.245 52.037 -0.267 0.000 0.903 238 A CB 0.097 18.819 19.000 -0.464 0.000 0.997 238 A HN 0.249 nan 8.150 nan 0.000 0.510 239 G N -1.058 107.677 108.800 -0.108 0.000 2.132 239 G HA2 -0.168 3.826 3.960 0.057 0.000 0.228 239 G HA3 -0.168 3.826 3.960 0.057 0.000 0.228 239 G C -0.000 174.876 174.900 -0.041 0.000 1.000 239 G CA 0.031 45.093 45.100 -0.063 0.000 0.693 239 G HN 0.824 nan 8.290 nan 0.000 0.515 240 V N 2.479 122.375 119.914 -0.031 0.000 2.385 240 V HA 0.414 4.568 4.120 0.057 0.000 0.269 240 V C -1.179 174.937 176.094 0.036 0.000 1.043 240 V CA -1.591 60.729 62.300 0.033 0.000 0.906 240 V CB 1.241 33.121 31.823 0.094 0.000 0.995 240 V HN 0.250 nan 8.190 nan 0.000 0.467 241 P HA 0.086 nan 4.420 nan 0.000 0.265 241 P C 0.731 178.062 177.300 0.051 0.000 1.193 241 P CA 0.113 63.232 63.100 0.031 0.000 0.765 241 P CB 1.030 32.739 31.700 0.016 0.000 0.823 242 E N 3.525 123.739 120.200 0.023 0.000 2.169 242 E HA -0.216 4.168 4.350 0.057 0.000 0.202 242 E C -0.829 175.782 176.600 0.017 0.000 1.016 242 E CA 2.023 58.432 56.400 0.015 0.000 0.817 242 E CB -1.322 28.384 29.700 0.009 0.000 0.736 242 E HN 0.557 nan 8.360 nan 0.000 0.462 243 P HA -0.161 nan 4.420 nan 0.000 0.215 243 P C 1.087 178.409 177.300 0.037 0.000 1.157 243 P CA 0.965 64.072 63.100 0.011 0.000 0.863 243 P CB -0.047 31.641 31.700 -0.019 0.000 0.787 244 F N -0.372 119.534 119.950 -0.073 0.000 2.259 244 F HA -0.099 4.462 4.527 0.056 0.000 0.298 244 F C 2.327 178.111 175.800 -0.027 0.000 1.088 244 F CA 1.431 59.400 58.000 -0.051 0.000 1.358 244 F CB -0.923 38.050 39.000 -0.045 0.000 1.040 244 F HN -0.116 nan 8.300 nan 0.000 0.505 245 T N -0.673 113.880 114.554 -0.001 0.000 2.821 245 T HA -0.207 4.177 4.350 0.057 0.000 0.267 245 T C 1.876 176.477 174.700 -0.165 0.000 1.046 245 T CA 1.656 63.706 62.100 -0.082 0.000 1.139 245 T CB -0.271 68.584 68.868 -0.022 0.000 0.871 245 T HN 0.417 nan 8.240 nan 0.000 0.454 246 E N 0.846 120.973 120.200 -0.122 0.000 2.072 246 E HA -0.073 4.311 4.350 0.057 0.000 0.191 246 E C 2.049 178.582 176.600 -0.112 0.000 0.985 246 E CA 1.175 57.512 56.400 -0.105 0.000 0.801 246 E CB -0.499 29.195 29.700 -0.009 0.000 0.750 246 E HN 0.451 nan 8.360 nan 0.000 0.452 247 I N 0.949 121.420 120.570 -0.166 0.000 2.226 247 I HA -0.209 3.995 4.170 0.057 0.000 0.245 247 I C 2.150 178.107 176.117 -0.266 0.000 1.100 247 I CA 1.669 62.851 61.300 -0.198 0.000 1.374 247 I CB -1.620 36.227 38.000 -0.255 0.000 1.057 247 I HN 0.214 nan 8.210 nan 0.000 0.413 248 T N 1.520 115.833 114.554 -0.401 0.000 2.708 248 T HA -0.096 4.288 4.350 0.057 0.000 0.266 248 T C 2.092 176.588 174.700 -0.340 0.000 1.037 248 T CA 1.634 63.509 62.100 -0.375 0.000 1.146 248 T CB -0.348 68.262 68.868 -0.430 0.000 0.865 248 T HN 0.453 nan 8.240 nan 0.000 0.435 249 A N 1.331 124.007 122.820 -0.241 0.000 1.978 249 A HA 0.116 4.470 4.320 0.057 0.000 0.220 249 A C 2.570 180.180 177.584 0.043 0.000 1.170 249 A CA 1.854 53.774 52.037 -0.195 0.000 0.636 249 A CB -0.947 17.643 19.000 -0.683 0.000 0.810 249 A HN 0.519 nan 8.150 nan 0.000 0.448 250 A N -0.417 122.466 122.820 0.104 0.000 1.968 250 A HA 0.054 4.408 4.320 0.057 0.000 0.217 250 A C 2.072 179.739 177.584 0.139 0.000 1.169 250 A CA 1.255 53.458 52.037 0.277 0.000 0.638 250 A CB -0.456 18.655 19.000 0.185 0.000 0.812 250 A HN 0.480 nan 8.150 nan 0.000 0.446 251 I N -1.690 118.893 120.570 0.022 0.000 2.286 251 I HA -0.220 3.984 4.170 0.057 0.000 0.245 251 I C 2.220 178.449 176.117 0.187 0.000 1.104 251 I CA 1.062 62.381 61.300 0.032 0.000 1.397 251 I CB -0.308 37.635 38.000 -0.095 0.000 1.072 251 I HN 0.335 nan 8.210 nan 0.000 0.417 252 Y N 0.630 121.037 120.300 0.178 0.000 2.224 252 Y HA -0.284 4.299 4.550 0.055 0.000 0.289 252 Y C 2.304 178.269 175.900 0.108 0.000 1.146 252 Y CA 1.403 59.576 58.100 0.122 0.000 1.182 252 Y CB -0.960 37.521 38.460 0.034 0.000 0.983 252 Y HN 0.274 nan 8.280 nan 0.000 0.524 253 D N -0.557 120.034 120.400 0.317 0.000 2.117 253 D HA -0.133 4.541 4.640 0.057 0.000 0.198 253 D C 2.234 178.622 176.300 0.147 0.000 0.982 253 D CA 1.247 55.391 54.000 0.240 0.000 0.828 253 D CB -0.123 40.861 40.800 0.306 0.000 0.967 253 D HN 0.198 nan 8.370 nan 0.000 0.464 254 A N 0.154 123.056 122.820 0.137 0.000 1.902 254 A HA -0.110 4.244 4.320 0.057 0.000 0.217 254 A C 2.360 179.998 177.584 0.088 0.000 1.181 254 A CA 1.135 53.226 52.037 0.090 0.000 0.623 254 A CB -0.826 18.223 19.000 0.080 0.000 0.818 254 A HN 0.374 nan 8.150 nan 0.000 0.443 255 I N 0.783 121.429 120.570 0.126 0.000 2.163 255 I HA -0.286 3.918 4.170 0.057 0.000 0.243 255 I C 2.841 178.995 176.117 0.061 0.000 1.085 255 I CA 1.715 63.071 61.300 0.093 0.000 1.347 255 I CB -0.293 37.797 38.000 0.150 0.000 1.044 255 I HN 0.519 nan 8.210 nan 0.000 0.408 256 S N 0.497 116.248 115.700 0.085 0.000 2.465 256 S HA -0.177 4.327 4.470 0.057 0.000 0.241 256 S C 1.628 176.247 174.600 0.031 0.000 1.000 256 S CA 1.008 59.241 58.200 0.056 0.000 0.964 256 S CB -0.362 62.878 63.200 0.066 0.000 0.763 256 S HN 0.450 nan 8.310 nan 0.000 0.512 257 K N 0.378 120.796 120.400 0.030 0.000 2.399 257 K HA 0.374 4.728 4.320 0.057 0.000 0.204 257 K C 0.969 177.567 176.600 -0.004 0.000 1.023 257 K CA 0.296 56.590 56.287 0.012 0.000 1.127 257 K CB 0.369 32.877 32.500 0.014 0.000 0.856 257 K HN 0.468 nan 8.250 nan 0.000 0.514 258 G N 1.903 110.696 108.800 -0.012 0.000 2.141 258 G HA2 -0.319 3.675 3.960 0.057 0.000 0.242 258 G HA3 -0.319 3.675 3.960 0.057 0.000 0.242 258 G C 0.708 175.583 174.900 -0.041 0.000 0.982 258 G CA 0.531 45.607 45.100 -0.039 0.000 0.662 258 G HN 0.404 nan 8.290 nan 0.000 0.527 259 E N 0.576 120.773 120.200 -0.005 0.000 2.130 259 E HA 0.131 4.515 4.350 0.057 0.000 0.196 259 E C 2.187 178.789 176.600 0.003 0.000 0.998 259 E CA 2.395 58.808 56.400 0.022 0.000 0.806 259 E CB -0.350 29.395 29.700 0.076 0.000 0.738 259 E HN 1.202 nan 8.360 nan 0.000 0.459 260 A N -0.323 122.482 122.820 -0.025 0.000 2.630 260 A HA 0.271 4.625 4.320 0.057 0.000 0.290 260 A C 1.328 178.846 177.584 -0.111 0.000 1.267 260 A CA 0.352 52.360 52.037 -0.047 0.000 0.950 260 A CB -0.112 18.865 19.000 -0.039 0.000 1.144 260 A HN 0.235 nan 8.150 nan 0.000 0.527 261 S N -0.884 114.739 115.700 -0.129 0.000 2.535 261 S HA 0.213 4.717 4.470 0.057 0.000 0.214 261 S C 0.561 175.051 174.600 -0.183 0.000 0.980 261 S CA -0.093 58.018 58.200 -0.148 0.000 0.907 261 S CB -0.036 63.088 63.200 -0.127 0.000 0.790 261 S HN 0.423 nan 8.310 nan 0.000 0.510 262 K N 2.311 122.546 120.400 -0.276 0.000 2.118 262 K HA 0.488 4.842 4.320 0.057 0.000 0.267 262 K C 0.046 176.499 176.600 -0.245 0.000 0.991 262 K CA -0.171 55.844 56.287 -0.452 0.000 0.916 262 K CB 1.385 33.239 32.500 -1.078 0.000 1.041 262 K HN 0.411 nan 8.250 nan 0.000 0.455 263 T N -2.186 112.290 114.554 -0.130 0.000 2.926 263 T HA 0.628 5.012 4.350 0.057 0.000 0.289 263 T C -0.569 174.256 174.700 0.209 0.000 1.054 263 T CA -0.820 61.331 62.100 0.084 0.000 1.015 263 T CB 1.834 70.723 68.868 0.035 0.000 1.167 263 T HN 0.412 nan 8.240 nan 0.000 0.526 264 S N -0.827 114.993 115.700 0.201 0.000 2.570 264 S HA 0.433 4.937 4.470 0.057 0.000 0.270 264 S C -0.870 173.788 174.600 0.097 0.000 1.149 264 S CA -0.663 57.641 58.200 0.173 0.000 0.837 264 S CB 1.698 65.012 63.200 0.191 0.000 1.124 264 S HN 0.706 nan 8.310 nan 0.000 0.465 265 D N 1.648 122.094 120.400 0.076 0.000 2.339 265 D HA 0.112 4.786 4.640 0.057 0.000 0.217 265 D C 0.630 176.951 176.300 0.035 0.000 1.050 265 D CA 0.228 54.258 54.000 0.049 0.000 0.856 265 D CB 0.094 40.919 40.800 0.042 0.000 0.922 265 D HN 0.495 nan 8.370 nan 0.000 0.518 266 D N 0.595 121.025 120.400 0.050 0.000 2.104 266 D HA -0.151 4.523 4.640 0.057 0.000 0.194 266 D C 2.080 178.344 176.300 -0.059 0.000 0.994 266 D CA 0.529 54.549 54.000 0.034 0.000 0.830 266 D CB -0.095 40.776 40.800 0.118 0.000 0.959 266 D HN 0.195 nan 8.370 nan 0.000 0.452 267 L N 0.753 121.951 121.223 -0.042 0.000 2.005 267 L HA -0.142 4.232 4.340 0.057 0.000 0.207 267 L C 2.248 179.079 176.870 -0.065 0.000 1.072 267 L CA 1.750 56.547 54.840 -0.072 0.000 0.744 267 L CB -0.769 41.270 42.059 -0.033 0.000 0.895 267 L HN -0.015 nan 8.230 nan 0.000 0.433 268 Q N -0.351 119.432 119.800 -0.028 0.000 2.135 268 Q HA -0.279 4.095 4.340 0.057 0.000 0.204 268 Q C 2.171 178.151 176.000 -0.033 0.000 0.981 268 Q CA 2.056 57.846 55.803 -0.022 0.000 0.856 268 Q CB -0.047 28.691 28.738 -0.000 0.000 0.902 268 Q HN 0.573 nan 8.270 nan 0.000 0.425 269 K N -0.116 120.263 120.400 -0.035 0.000 2.097 269 K HA -0.122 4.232 4.320 0.057 0.000 0.206 269 K C 2.085 178.645 176.600 -0.067 0.000 1.049 269 K CA 0.717 56.982 56.287 -0.036 0.000 0.933 269 K CB -0.013 32.478 32.500 -0.016 0.000 0.717 269 K HN 0.194 nan 8.250 nan 0.000 0.442 270 L N 1.002 122.150 121.223 -0.126 0.000 2.072 270 L HA -0.037 4.337 4.340 0.057 0.000 0.205 270 L C 1.957 178.753 176.870 -0.123 0.000 1.079 270 L CA 1.736 56.471 54.840 -0.174 0.000 0.752 270 L CB -0.305 41.565 42.059 -0.315 0.000 0.906 270 L HN 0.223 nan 8.230 nan 0.000 0.436 271 I N -4.601 115.906 120.570 -0.104 0.000 4.154 271 I HA 0.494 4.698 4.170 0.057 0.000 0.334 271 I C 0.967 177.053 176.117 -0.053 0.000 1.371 271 I CA 0.285 61.534 61.300 -0.085 0.000 1.110 271 I CB 0.407 38.346 38.000 -0.103 0.000 1.085 271 I HN 0.186 nan 8.210 nan 0.000 0.398 272 G N 1.536 110.311 108.800 -0.041 0.000 2.584 272 G HA2 -0.228 3.766 3.960 0.057 0.000 0.229 272 G HA3 -0.228 3.766 3.960 0.057 0.000 0.229 272 G C -0.308 174.581 174.900 -0.017 0.000 1.320 272 G CA -0.167 44.919 45.100 -0.024 0.000 0.891 272 G HN 0.408 nan 8.290 nan 0.000 0.573 273 S N 0.124 115.819 115.700 -0.009 0.000 2.558 273 S HA 0.359 4.863 4.470 0.057 0.000 0.293 273 S C 0.930 175.529 174.600 -0.002 0.000 1.292 273 S CA 0.141 58.339 58.200 -0.003 0.000 1.063 273 S CB 0.169 63.369 63.200 -0.000 0.000 0.831 273 S HN 0.623 nan 8.310 nan 0.000 0.499 274 L N 2.292 123.518 121.223 0.005 0.000 2.379 274 L HA 0.324 4.698 4.340 0.057 0.000 0.269 274 L C 0.734 177.611 176.870 0.012 0.000 1.084 274 L CA -0.727 54.120 54.840 0.012 0.000 0.802 274 L CB 0.524 42.598 42.059 0.026 0.000 1.175 274 L HN 0.474 nan 8.230 nan 0.000 0.448 275 T N 2.321 116.883 114.554 0.014 0.000 2.799 275 T HA 0.198 4.582 4.350 0.057 0.000 0.296 275 T C -2.188 172.512 174.700 0.001 0.000 0.947 275 T CA -0.798 61.306 62.100 0.007 0.000 1.141 275 T CB 0.445 69.319 68.868 0.010 0.000 0.891 275 T HN 0.325 nan 8.240 nan 0.000 0.533 276 P HA 0.071 nan 4.420 nan 0.000 0.266 276 P C 0.966 178.233 177.300 -0.056 0.000 1.195 276 P CA -0.506 62.580 63.100 -0.023 0.000 0.768 276 P CB 0.476 32.163 31.700 -0.022 0.000 0.838 277 L N 3.960 125.125 121.223 -0.097 0.000 2.043 277 L HA -0.213 4.161 4.340 0.057 0.000 0.212 277 L C 2.123 178.894 176.870 -0.165 0.000 1.075 277 L CA 1.975 56.695 54.840 -0.200 0.000 0.752 277 L CB -0.780 41.065 42.059 -0.357 0.000 0.891 277 L HN 0.352 nan 8.230 nan 0.000 0.432 278 K N -0.782 119.549 120.400 -0.115 0.000 2.063 278 K HA -0.271 4.083 4.320 0.057 0.000 0.208 278 K C 2.096 178.658 176.600 -0.064 0.000 1.048 278 K CA 1.655 57.891 56.287 -0.086 0.000 0.928 278 K CB -0.080 32.385 32.500 -0.059 0.000 0.713 278 K HN 0.359 nan 8.250 nan 0.000 0.442 279 E N 0.096 120.265 120.200 -0.051 0.000 2.110 279 E HA -0.128 4.256 4.350 0.057 0.000 0.193 279 E C 1.555 178.134 176.600 -0.036 0.000 0.988 279 E CA 2.007 58.386 56.400 -0.034 0.000 0.804 279 E CB -0.255 29.431 29.700 -0.023 0.000 0.745 279 E HN 0.261 nan 8.360 nan 0.000 0.458 280 T N -0.257 114.267 114.554 -0.050 0.000 2.777 280 T HA -0.082 4.302 4.350 0.057 0.000 0.266 280 T C 1.877 176.548 174.700 -0.050 0.000 1.040 280 T CA 1.219 63.292 62.100 -0.044 0.000 1.141 280 T CB -0.280 68.557 68.868 -0.050 0.000 0.868 280 T HN 0.014 nan 8.240 nan 0.000 0.444 281 V N 1.600 121.468 119.914 -0.076 0.000 2.343 281 V HA -0.189 3.965 4.120 0.057 0.000 0.247 281 V C 2.482 178.555 176.094 -0.036 0.000 1.051 281 V CA 1.574 63.835 62.300 -0.065 0.000 1.036 281 V CB -0.479 31.291 31.823 -0.088 0.000 0.654 281 V HN 0.471 nan 8.190 nan 0.000 0.451 282 K N -0.362 120.018 120.400 -0.034 0.000 2.026 282 K HA -0.241 4.113 4.320 0.057 0.000 0.208 282 K C 2.305 178.896 176.600 -0.015 0.000 1.048 282 K CA 1.771 58.045 56.287 -0.021 0.000 0.929 282 K CB -0.244 32.244 32.500 -0.020 0.000 0.713 282 K HN 0.530 nan 8.250 nan 0.000 0.439 283 Q N 0.159 119.950 119.800 -0.015 0.000 2.050 283 Q HA -0.145 4.229 4.340 0.057 0.000 0.202 283 Q C 2.197 178.193 176.000 -0.006 0.000 0.980 283 Q CA 1.572 57.369 55.803 -0.009 0.000 0.840 283 Q CB -0.220 28.513 28.738 -0.007 0.000 0.898 283 Q HN 0.356 nan 8.270 nan 0.000 0.424 284 A N 0.604 123.420 122.820 -0.006 0.000 1.940 284 A HA -0.152 4.202 4.320 0.057 0.000 0.219 284 A C 1.859 179.444 177.584 0.002 0.000 1.176 284 A CA 1.251 53.289 52.037 0.001 0.000 0.631 284 A CB -0.434 18.568 19.000 0.004 0.000 0.814 284 A HN 0.324 nan 8.150 nan 0.000 0.446 285 L N -0.801 120.421 121.223 -0.001 0.000 2.607 285 L HA 0.049 4.423 4.340 0.057 0.000 0.228 285 L C 0.297 177.166 176.870 -0.001 0.000 1.123 285 L CA 0.374 55.214 54.840 0.001 0.000 0.890 285 L CB -0.130 41.929 42.059 0.001 0.000 1.103 285 L HN 0.547 nan 8.230 nan 0.000 0.468 286 K N -0.433 119.965 120.400 -0.003 0.000 3.490 286 K HA -0.243 4.111 4.320 0.057 0.000 0.273 286 K C -0.343 176.254 176.600 -0.004 0.000 0.916 286 K CA 0.845 57.130 56.287 -0.004 0.000 0.718 286 K CB -1.872 30.626 32.500 -0.003 0.000 1.477 286 K HN 0.348 nan 8.250 nan 0.000 0.452 287 M N 0.000 119.597 119.600 -0.005 0.000 2.572 287 M HA 0.000 4.514 4.480 0.057 0.000 0.227 287 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 287 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 287 M HN 0.000 nan 8.290 nan 0.000 0.411