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 3ed8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVRG EGEGDATIGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXLQCF ARYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGKYKTRAV VKFEGDTLVN RIELKGTDFK EDGNILGHKL EYNFNSHNVY DATA SEQUENCE ITATRGXXXX XXXXXXXXXX XXXXXXXXXX KNGIKANFTV RHNVEDGSVQ DATA SEQUENCE LADHYQQNTP IGDGPVLLPD NHYLSYQTVL SKDPNEKRDH MVLLEFVTAA DATA SEQUENCE GITL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 K N 0.915 121.298 120.400 -0.029 0.000 2.051 3 K HA 0.588 4.908 4.320 -0.000 0.000 0.212 3 K C 2.198 178.797 176.600 -0.003 0.000 1.032 3 K CA 1.398 57.672 56.287 -0.023 0.000 0.982 3 K CB -1.696 30.786 32.500 -0.029 0.000 1.002 3 K HN 1.135 nan 8.250 nan 0.000 0.452 4 G N 0.530 109.343 108.800 0.023 0.000 2.559 4 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 4 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 4 G C 1.482 176.519 174.900 0.227 0.000 1.126 4 G CA 1.162 46.327 45.100 0.108 0.000 0.778 4 G HN 0.763 nan 8.290 nan 0.000 0.543 5 E N 0.459 120.733 120.200 0.123 0.000 2.097 5 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 5 E C 2.640 179.352 176.600 0.186 0.000 1.000 5 E CA 1.658 58.143 56.400 0.142 0.000 0.804 5 E CB -0.170 29.549 29.700 0.031 0.000 0.740 5 E HN 0.500 nan 8.360 nan 0.000 0.454 6 E N 0.890 121.140 120.200 0.083 0.000 2.147 6 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 6 E C 1.957 178.557 176.600 -0.000 0.000 1.005 6 E CA 1.692 58.111 56.400 0.031 0.000 0.810 6 E CB -1.140 28.549 29.700 -0.018 0.000 0.736 6 E HN 0.401 nan 8.360 nan 0.000 0.460 7 L N -1.643 119.547 121.223 -0.054 0.000 2.633 7 L HA 0.121 4.461 4.340 -0.000 0.000 0.235 7 L C 1.059 177.683 176.870 -0.409 0.000 1.163 7 L CA 0.486 55.131 54.840 -0.325 0.000 0.859 7 L CB 0.016 41.691 42.059 -0.639 0.000 0.973 7 L HN 0.279 nan 8.230 nan 0.000 0.451 8 F N -1.987 117.986 119.950 0.038 0.000 2.775 8 F HA 0.076 4.602 4.527 -0.000 0.000 0.313 8 F C 1.959 177.812 175.800 0.089 0.000 1.121 8 F CA -0.013 58.042 58.000 0.092 0.000 1.206 8 F CB 0.068 39.102 39.000 0.057 0.000 1.052 8 F HN -0.037 nan 8.300 nan 0.000 0.524 9 T N -2.703 111.953 114.554 0.170 0.000 3.113 9 T HA 0.389 4.739 4.350 -0.000 0.000 0.256 9 T C 1.004 175.766 174.700 0.104 0.000 1.131 9 T CA 0.520 62.695 62.100 0.126 0.000 1.074 9 T CB 0.050 68.962 68.868 0.074 0.000 0.944 9 T HN 0.178 nan 8.240 nan 0.000 0.516 10 G N 0.315 109.177 108.800 0.103 0.000 3.015 10 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 10 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 10 G C -1.192 173.771 174.900 0.104 0.000 1.386 10 G CA -0.820 44.328 45.100 0.079 0.000 0.959 10 G HN 0.164 nan 8.290 nan 0.000 0.522 11 V N 0.324 120.277 119.914 0.065 0.000 2.529 11 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 11 V C 0.170 176.302 176.094 0.062 0.000 1.028 11 V CA -0.085 62.245 62.300 0.050 0.000 1.074 11 V CB 0.897 32.721 31.823 0.002 0.000 0.958 11 V HN 0.394 nan 8.190 nan 0.000 0.481 12 V N 8.542 128.517 119.914 0.103 0.000 2.435 12 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 12 V C -2.004 174.115 176.094 0.042 0.000 1.030 12 V CA -1.740 60.642 62.300 0.137 0.000 0.881 12 V CB 2.023 34.051 31.823 0.341 0.000 0.983 12 V HN 0.754 nan 8.190 nan 0.000 0.445 13 P HA 0.448 nan 4.420 nan 0.000 0.277 13 P C -0.948 176.340 177.300 -0.021 0.000 1.240 13 P CA -0.164 62.923 63.100 -0.021 0.000 0.798 13 P CB 1.285 32.979 31.700 -0.011 0.000 0.979 14 I N 1.402 121.933 120.570 -0.066 0.000 2.608 14 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 14 I C -0.531 175.553 176.117 -0.055 0.000 1.049 14 I CA -1.125 60.146 61.300 -0.048 0.000 1.063 14 I CB 2.177 40.133 38.000 -0.074 0.000 1.248 14 I HN 0.148 nan 8.210 nan 0.000 0.424 15 L N 6.976 128.183 121.223 -0.028 0.000 2.362 15 L HA 0.732 5.072 4.340 -0.000 0.000 0.275 15 L C -1.175 175.713 176.870 0.029 0.000 0.998 15 L CA -0.533 54.298 54.840 -0.015 0.000 0.820 15 L CB 1.898 43.952 42.059 -0.008 0.000 1.270 15 L HN 0.319 nan 8.230 nan 0.000 0.415 16 V N 4.304 124.255 119.914 0.062 0.000 2.577 16 V HA 0.564 4.684 4.120 -0.000 0.000 0.303 16 V C -0.778 175.420 176.094 0.173 0.000 1.042 16 V CA -0.656 61.739 62.300 0.159 0.000 0.872 16 V CB 1.815 33.841 31.823 0.338 0.000 0.998 16 V HN 0.775 nan 8.190 nan 0.000 0.423 17 E N 4.668 124.950 120.200 0.136 0.000 2.218 17 E HA 0.624 4.974 4.350 -0.000 0.000 0.263 17 E C -1.249 175.404 176.600 0.089 0.000 0.879 17 E CA -0.648 55.820 56.400 0.112 0.000 0.762 17 E CB 3.200 32.939 29.700 0.066 0.000 1.166 17 E HN 0.547 nan 8.360 nan 0.000 0.415 18 L N 2.776 124.046 121.223 0.079 0.000 2.362 18 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 18 L C -1.466 175.348 176.870 -0.094 0.000 0.998 18 L CA -0.683 54.160 54.840 0.005 0.000 0.820 18 L CB 1.382 43.456 42.059 0.025 0.000 1.270 18 L HN 0.398 nan 8.230 nan 0.000 0.415 19 D N 4.035 124.339 120.400 -0.160 0.000 2.308 19 D HA 0.625 5.265 4.640 -0.000 0.000 0.242 19 D C -0.301 175.736 176.300 -0.438 0.000 1.059 19 D CA -0.030 53.802 54.000 -0.281 0.000 0.830 19 D CB 2.201 42.899 40.800 -0.170 0.000 1.161 19 D HN 0.716 nan 8.370 nan 0.000 0.494 20 G N 0.631 108.907 108.800 -0.873 0.000 2.524 20 G HA2 0.453 4.413 3.960 -0.000 0.000 0.310 20 G HA3 0.453 4.413 3.960 -0.000 0.000 0.310 20 G C -1.361 173.122 174.900 -0.695 0.000 1.279 20 G CA -0.519 44.012 45.100 -0.949 0.000 0.974 20 G HN 0.242 nan 8.290 nan 0.000 0.484 21 D N 0.935 121.184 120.400 -0.251 0.000 2.549 21 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 21 D C -1.014 175.340 176.300 0.091 0.000 1.153 21 D CA -0.286 53.695 54.000 -0.032 0.000 0.861 21 D CB 1.949 42.729 40.800 -0.034 0.000 1.207 21 D HN 0.135 nan 8.370 nan 0.000 0.543 22 V N 5.382 125.416 119.914 0.200 0.000 2.407 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 22 V C 0.804 177.013 176.094 0.191 0.000 1.018 22 V CA -0.844 61.562 62.300 0.178 0.000 0.842 22 V CB 1.162 33.028 31.823 0.072 0.000 0.996 22 V HN 0.784 nan 8.190 nan 0.000 0.426 23 N N 4.137 122.951 118.700 0.190 0.000 2.710 23 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 23 N C 1.201 176.690 175.510 -0.036 0.000 1.059 23 N CA 0.735 53.862 53.050 0.129 0.000 0.720 23 N CB -0.528 38.072 38.487 0.190 0.000 0.983 23 N HN 1.312 nan 8.380 nan 0.000 0.544 24 G N -0.576 108.203 108.800 -0.036 0.000 2.358 24 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 24 G C -0.120 174.699 174.900 -0.135 0.000 1.073 24 G CA 0.186 45.208 45.100 -0.129 0.000 0.635 24 G HN 0.638 nan 8.290 nan 0.000 0.509 25 H N 1.907 121.013 119.070 0.059 0.000 3.082 25 H HA 0.408 4.964 4.556 -0.000 0.000 0.275 25 H C 0.446 175.874 175.328 0.168 0.000 1.032 25 H CA 0.498 56.594 56.048 0.081 0.000 1.477 25 H CB 0.816 30.601 29.762 0.039 0.000 1.520 25 H HN 0.184 nan 8.280 nan 0.000 0.521 26 K N 3.578 124.102 120.400 0.207 0.000 2.205 26 K HA 0.341 4.661 4.320 -0.000 0.000 0.279 26 K C -0.514 176.225 176.600 0.232 0.000 1.027 26 K CA -0.240 56.121 56.287 0.123 0.000 0.932 26 K CB 0.448 32.973 32.500 0.041 0.000 1.032 26 K HN 0.504 nan 8.250 nan 0.000 0.466 27 F N -1.766 118.168 119.950 -0.028 0.000 2.741 27 F HA 0.618 5.145 4.527 0.001 0.000 0.311 27 F C -1.115 174.661 175.800 -0.039 0.000 1.149 27 F CA -0.956 57.020 58.000 -0.041 0.000 0.930 27 F CB 1.307 40.258 39.000 -0.081 0.000 1.312 27 F HN 0.246 nan 8.300 nan 0.000 0.450 28 S N 1.114 116.877 115.700 0.104 0.000 2.538 28 S HA 0.793 5.263 4.470 -0.000 0.000 0.288 28 S C -1.408 173.295 174.600 0.171 0.000 1.108 28 S CA -0.746 57.468 58.200 0.024 0.000 0.971 28 S CB 2.075 65.290 63.200 0.026 0.000 1.041 28 S HN 0.631 nan 8.310 nan 0.000 0.483 29 V N 3.804 123.816 119.914 0.163 0.000 2.555 29 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 29 V C -0.668 175.588 176.094 0.271 0.000 1.038 29 V CA -0.794 61.676 62.300 0.284 0.000 0.887 29 V CB 1.779 33.794 31.823 0.319 0.000 0.991 29 V HN 0.698 nan 8.190 nan 0.000 0.434 30 R N 2.673 123.361 120.500 0.313 0.000 2.575 30 R HA 0.797 5.137 4.340 -0.000 0.000 0.293 30 R C -0.119 176.332 176.300 0.251 0.000 0.983 30 R CA -0.525 55.716 56.100 0.236 0.000 0.887 30 R CB 2.032 32.415 30.300 0.140 0.000 1.184 30 R HN 0.924 nan 8.270 nan 0.000 0.445 31 G N 0.608 109.496 108.800 0.147 0.000 2.642 31 G HA2 0.661 4.621 3.960 -0.000 0.000 0.293 31 G HA3 0.661 4.621 3.960 -0.000 0.000 0.293 31 G C -1.231 173.528 174.900 -0.235 0.000 1.341 31 G CA -0.364 44.609 45.100 -0.211 0.000 0.916 31 G HN 0.361 nan 8.290 nan 0.000 0.474 32 E N -1.270 118.738 120.200 -0.320 0.000 2.393 32 E HA 0.691 5.041 4.350 -0.000 0.000 0.273 32 E C -0.123 176.320 176.600 -0.260 0.000 0.918 32 E CA -0.562 55.708 56.400 -0.218 0.000 0.773 32 E CB 2.795 32.415 29.700 -0.134 0.000 1.275 32 E HN 0.982 nan 8.360 nan 0.000 0.451 33 G N 0.976 109.656 108.800 -0.201 0.000 2.392 33 G HA2 0.306 4.266 3.960 -0.000 0.000 0.260 33 G HA3 0.306 4.266 3.960 -0.000 0.000 0.260 33 G C -1.743 173.044 174.900 -0.187 0.000 1.226 33 G CA -0.672 44.307 45.100 -0.202 0.000 0.913 33 G HN 0.546 nan 8.290 nan 0.000 0.483 34 E N -1.059 119.006 120.200 -0.225 0.000 2.343 34 E HA 0.603 4.953 4.350 -0.000 0.000 0.278 34 E C -0.381 175.973 176.600 -0.411 0.000 0.910 34 E CA -0.968 55.278 56.400 -0.258 0.000 0.757 34 E CB 2.072 31.674 29.700 -0.164 0.000 1.218 34 E HN 1.019 nan 8.360 nan 0.000 0.435 35 G N 0.932 109.342 108.800 -0.650 0.000 2.400 35 G HA2 0.417 4.377 3.960 -0.000 0.000 0.333 35 G HA3 0.417 4.377 3.960 -0.000 0.000 0.333 35 G C -1.201 173.518 174.900 -0.302 0.000 1.143 35 G CA -0.433 44.102 45.100 -0.942 0.000 0.914 35 G HN 0.496 nan 8.290 nan 0.000 0.480 36 D N 1.473 121.802 120.400 -0.119 0.000 2.408 36 D HA 0.402 5.042 4.640 -0.000 0.000 0.261 36 D C 1.100 177.505 176.300 0.175 0.000 1.190 36 D CA -0.364 53.686 54.000 0.083 0.000 0.910 36 D CB 1.340 42.148 40.800 0.014 0.000 1.097 36 D HN 0.323 nan 8.370 nan 0.000 0.522 37 A N 2.339 125.385 122.820 0.377 0.000 2.121 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 37 A C 2.000 179.689 177.584 0.177 0.000 1.154 37 A CA 1.799 54.016 52.037 0.300 0.000 0.679 37 A CB -0.458 18.727 19.000 0.309 0.000 0.795 37 A HN 0.574 nan 8.150 nan 0.000 0.458 38 T N -1.239 113.411 114.554 0.161 0.000 2.951 38 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 38 T C 1.476 176.226 174.700 0.083 0.000 1.073 38 T CA 1.344 63.512 62.100 0.113 0.000 1.134 38 T CB -0.575 68.353 68.868 0.100 0.000 0.884 38 T HN 0.700 nan 8.240 nan 0.000 0.479 39 I N -2.505 118.110 120.570 0.075 0.000 4.057 39 I HA 0.589 4.759 4.170 -0.000 0.000 0.334 39 I C 1.318 177.465 176.117 0.049 0.000 1.308 39 I CA -0.213 61.122 61.300 0.059 0.000 1.125 39 I CB -0.399 37.634 38.000 0.055 0.000 1.034 39 I HN 0.242 nan 8.210 nan 0.000 0.401 40 G N 2.807 111.632 108.800 0.042 0.000 2.351 40 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.297 40 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.297 40 G C -0.134 174.713 174.900 -0.087 0.000 1.054 40 G CA 0.576 45.675 45.100 -0.001 0.000 1.123 40 G HN 0.714 nan 8.290 nan 0.000 0.512 41 K N 0.079 120.388 120.400 -0.152 0.000 2.427 41 K HA 0.768 5.088 4.320 -0.000 0.000 0.252 41 K C -0.192 176.196 176.600 -0.353 0.000 0.931 41 K CA -1.167 54.894 56.287 -0.378 0.000 0.793 41 K CB 1.244 33.520 32.500 -0.373 0.000 1.211 41 K HN 0.178 nan 8.250 nan 0.000 0.426 42 L N 2.439 123.416 121.223 -0.409 0.000 2.354 42 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 42 L C -0.760 175.928 176.870 -0.304 0.000 1.005 42 L CA -1.036 53.595 54.840 -0.348 0.000 0.819 42 L CB 2.439 44.347 42.059 -0.251 0.000 1.311 42 L HN 0.744 nan 8.230 nan 0.000 0.423 43 T N 3.342 117.743 114.554 -0.254 0.000 2.928 43 T HA 0.674 5.024 4.350 -0.000 0.000 0.296 43 T C -0.774 173.808 174.700 -0.196 0.000 1.000 43 T CA -0.562 61.423 62.100 -0.192 0.000 0.989 43 T CB 1.859 70.626 68.868 -0.169 0.000 1.005 43 T HN 0.154 nan 8.240 nan 0.000 0.442 44 L N 1.927 123.041 121.223 -0.182 0.000 2.376 44 L HA 0.675 5.015 4.340 -0.000 0.000 0.258 44 L C -0.306 176.358 176.870 -0.344 0.000 1.013 44 L CA -1.012 53.625 54.840 -0.338 0.000 0.822 44 L CB 2.343 44.067 42.059 -0.559 0.000 1.388 44 L HN 0.641 nan 8.230 nan 0.000 0.413 45 K N 1.006 121.135 120.400 -0.451 0.000 2.376 45 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 45 K C -1.748 174.588 176.600 -0.440 0.000 0.939 45 K CA -0.318 55.785 56.287 -0.308 0.000 0.809 45 K CB 1.318 33.722 32.500 -0.160 0.000 1.121 45 K HN 0.293 nan 8.250 nan 0.000 0.425 46 F N 4.323 124.245 119.950 -0.047 0.000 2.450 46 F HA 0.481 5.008 4.527 -0.001 0.000 0.332 46 F C 0.101 175.945 175.800 0.073 0.000 1.093 46 F CA -1.057 56.961 58.000 0.030 0.000 1.003 46 F CB 1.206 40.260 39.000 0.091 0.000 1.151 46 F HN 0.196 nan 8.300 nan 0.000 0.474 47 I N 2.184 122.992 120.570 0.397 0.000 2.474 47 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 47 I C -0.518 175.899 176.117 0.501 0.000 1.005 47 I CA -1.061 60.465 61.300 0.377 0.000 1.113 47 I CB 1.537 39.663 38.000 0.210 0.000 1.289 47 I HN 0.630 nan 8.210 nan 0.000 0.436 48 C N 6.381 126.009 119.300 0.547 0.000 2.322 48 C HA 0.296 4.756 4.460 -0.000 0.000 0.343 48 C C 1.740 176.869 174.990 0.232 0.000 1.190 48 C CA -0.152 59.082 59.018 0.360 0.000 1.704 48 C CB -1.132 26.746 27.740 0.230 0.000 2.293 48 C HN 0.951 nan 8.230 nan 0.000 0.523 49 T N 0.903 115.573 114.554 0.193 0.000 3.148 49 T HA -0.042 4.308 4.350 -0.000 0.000 0.253 49 T C 1.109 175.873 174.700 0.107 0.000 1.134 49 T CA 1.130 63.311 62.100 0.136 0.000 1.051 49 T CB -0.461 68.475 68.868 0.113 0.000 0.959 49 T HN 0.837 nan 8.240 nan 0.000 0.525 50 T N -2.111 112.513 114.554 0.116 0.000 3.105 50 T HA 0.629 4.979 4.350 -0.000 0.000 0.253 50 T C 1.350 176.097 174.700 0.077 0.000 1.047 50 T CA 0.027 62.183 62.100 0.093 0.000 0.944 50 T CB 0.250 69.183 68.868 0.108 0.000 1.016 50 T HN 0.759 nan 8.240 nan 0.000 0.544 51 G N 1.635 110.483 108.800 0.080 0.000 2.713 51 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 51 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 51 G C -1.009 173.918 174.900 0.045 0.000 1.265 51 G CA -0.687 44.449 45.100 0.059 0.000 1.204 51 G HN 0.438 nan 8.290 nan 0.000 0.545 52 K N 1.058 121.457 120.400 -0.001 0.000 2.297 52 K HA 0.460 4.780 4.320 -0.000 0.000 0.286 52 K C -0.185 176.336 176.600 -0.133 0.000 1.053 52 K CA -0.563 55.691 56.287 -0.054 0.000 0.940 52 K CB 1.142 33.594 32.500 -0.079 0.000 1.019 52 K HN 0.447 nan 8.250 nan 0.000 0.475 53 L N 8.025 129.112 121.223 -0.227 0.000 2.462 53 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 53 L C -1.595 175.022 176.870 -0.421 0.000 1.166 53 L CA -0.775 53.785 54.840 -0.466 0.000 0.880 53 L CB 0.779 42.347 42.059 -0.818 0.000 1.142 53 L HN 0.541 nan 8.230 nan 0.000 0.473 54 P HA 0.035 nan 4.420 nan 0.000 0.255 54 P C -0.349 176.677 177.300 -0.457 0.000 1.248 54 P CA 0.396 63.244 63.100 -0.421 0.000 0.807 54 P CB 0.211 31.632 31.700 -0.466 0.000 1.150 55 V N -4.715 114.845 119.914 -0.590 0.000 3.126 55 V HA 0.763 4.882 4.120 -0.000 0.000 0.314 55 V C -3.228 172.625 176.094 -0.402 0.000 1.138 55 V CA -3.244 58.705 62.300 -0.586 0.000 1.034 55 V CB 1.650 33.139 31.823 -0.555 0.000 1.075 55 V HN -0.347 nan 8.190 nan 0.000 0.442 56 P HA 0.304 nan 4.420 nan 0.000 0.279 56 P C -0.147 177.136 177.300 -0.028 0.000 1.239 56 P CA 0.040 63.094 63.100 -0.077 0.000 0.789 56 P CB 0.619 32.291 31.700 -0.047 0.000 0.933 57 W N 3.998 125.351 121.300 0.087 0.000 2.304 57 W HA -0.182 4.478 4.660 -0.001 0.000 0.315 57 W C -0.664 175.906 176.519 0.084 0.000 1.233 57 W CA 1.589 58.990 57.345 0.094 0.000 1.261 57 W CB -2.466 27.124 29.460 0.217 0.000 1.150 57 W HN 0.544 nan 8.180 nan 0.000 0.494 58 P HA -0.194 nan 4.420 nan 0.000 0.219 58 P C 1.583 179.119 177.300 0.392 0.000 1.146 58 P CA 2.747 66.069 63.100 0.371 0.000 0.808 58 P CB -0.557 31.323 31.700 0.299 0.000 0.779 59 T N -4.084 110.574 114.554 0.174 0.000 3.113 59 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 59 T C 1.418 176.402 174.700 0.474 0.000 1.143 59 T CA 0.728 62.997 62.100 0.282 0.000 1.090 59 T CB -0.871 68.044 68.868 0.078 0.000 0.922 59 T HN 0.074 nan 8.240 nan 0.000 0.521 60 L N 0.052 121.465 121.223 0.316 0.000 2.590 60 L HA 0.261 4.601 4.340 -0.000 0.000 0.227 60 L C 2.475 179.442 176.870 0.161 0.000 1.099 60 L CA -0.136 54.843 54.840 0.232 0.000 0.872 60 L CB -0.077 42.043 42.059 0.101 0.000 1.088 60 L HN 0.089 nan 8.230 nan 0.000 0.479 61 V N 0.843 120.856 119.914 0.165 0.000 2.231 61 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 61 V C 2.802 178.904 176.094 0.013 0.000 1.058 61 V CA 2.911 65.192 62.300 -0.031 0.000 1.022 61 V CB -1.004 30.612 31.823 -0.345 0.000 0.640 61 V HN 0.697 nan 8.190 nan 0.000 0.445 62 T N -3.437 111.215 114.554 0.163 0.000 2.962 62 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 62 T C 1.653 176.477 174.700 0.207 0.000 1.088 62 T CA 1.884 64.092 62.100 0.179 0.000 1.127 62 T CB -0.529 68.549 68.868 0.349 0.000 0.883 62 T HN 0.498 nan 8.240 nan 0.000 0.493 63 T N 1.822 116.506 114.554 0.217 0.000 2.851 63 T HA 0.295 4.645 4.350 -0.000 0.000 0.262 63 T C 0.954 175.733 174.700 0.131 0.000 1.043 63 T CA 0.347 62.558 62.100 0.184 0.000 1.140 63 T CB -0.302 68.670 68.868 0.174 0.000 0.872 63 T HN 0.316 nan 8.240 nan 0.000 0.446 69 Q N 0.035 119.851 119.800 0.027 0.000 2.437 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.210 69 Q C 2.136 177.879 176.000 -0.428 0.000 0.972 69 Q CA 1.641 57.245 55.803 -0.332 0.000 0.903 69 Q CB 0.015 28.241 28.738 -0.853 0.000 0.967 69 Q HN 0.933 nan 8.270 nan 0.000 0.486 70 C N -1.389 117.800 119.300 -0.185 0.000 2.466 70 C HA 0.036 4.496 4.460 -0.000 0.000 0.283 70 C C 1.515 176.153 174.990 -0.587 0.000 1.472 70 C CA -0.362 58.478 59.018 -0.297 0.000 1.765 70 C CB -1.321 26.277 27.740 -0.237 0.000 1.724 70 C HN 0.231 nan 8.230 nan 0.000 0.560 71 F N 1.879 121.774 119.950 -0.092 0.000 2.732 71 F HA 0.462 4.989 4.527 0.000 0.000 0.303 71 F C 1.743 177.498 175.800 -0.076 0.000 1.110 71 F CA -0.055 57.917 58.000 -0.047 0.000 1.355 71 F CB -0.658 38.351 39.000 0.014 0.000 1.081 71 F HN 0.227 nan 8.300 nan 0.000 0.565 72 A N 1.063 123.896 122.820 0.021 0.000 2.511 72 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 72 A C 0.756 178.376 177.584 0.060 0.000 1.069 72 A CA -0.375 51.647 52.037 -0.025 0.000 0.763 72 A CB 0.040 19.015 19.000 -0.042 0.000 1.001 72 A HN 0.353 nan 8.150 nan 0.000 0.498 73 R N 2.023 122.520 120.500 -0.006 0.000 2.288 73 R HA 0.219 4.559 4.340 -0.000 0.000 0.330 73 R C -1.502 174.791 176.300 -0.012 0.000 1.069 73 R CA 0.030 56.152 56.100 0.037 0.000 0.941 73 R CB -0.004 30.305 30.300 0.015 0.000 0.998 73 R HN 0.679 nan 8.270 nan 0.000 0.452 74 Y N 6.735 127.028 120.300 -0.011 0.000 2.383 74 Y HA 0.231 4.781 4.550 -0.000 0.000 0.344 74 Y C -1.525 174.374 175.900 -0.001 0.000 0.986 74 Y CA -2.315 55.775 58.100 -0.018 0.000 1.175 74 Y CB 0.746 39.189 38.460 -0.028 0.000 1.152 74 Y HN 0.570 nan 8.280 nan 0.000 0.511 75 P HA -0.058 nan 4.420 nan 0.000 0.269 75 P C 0.169 177.571 177.300 0.170 0.000 1.211 75 P CA 0.121 63.307 63.100 0.142 0.000 0.781 75 P CB 1.128 32.959 31.700 0.219 0.000 0.877 76 D N 0.200 120.708 120.400 0.180 0.000 2.106 76 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 76 D C 1.706 178.099 176.300 0.155 0.000 0.997 76 D CA 1.610 55.696 54.000 0.142 0.000 0.834 76 D CB -0.878 39.990 40.800 0.114 0.000 0.956 76 D HN 0.621 nan 8.370 nan 0.000 0.448 77 H N -0.335 118.765 119.070 0.051 0.000 2.557 77 H HA -0.019 4.537 4.556 -0.000 0.000 0.287 77 H C 1.214 176.604 175.328 0.104 0.000 1.043 77 H CA 0.773 56.856 56.048 0.058 0.000 1.226 77 H CB -0.477 29.312 29.762 0.045 0.000 1.361 77 H HN 0.266 nan 8.280 nan 0.000 0.592 78 M N -0.176 119.289 119.600 -0.225 0.000 2.306 78 M HA 0.129 4.609 4.480 -0.000 0.000 0.292 78 M C 1.393 177.749 176.300 0.093 0.000 1.018 78 M CA -0.198 55.062 55.300 -0.067 0.000 1.007 78 M CB 0.696 33.178 32.600 -0.197 0.000 1.510 78 M HN -0.070 nan 8.290 nan 0.000 0.537 79 K N 0.977 121.384 120.400 0.012 0.000 2.286 79 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 79 K C 1.394 177.878 176.600 -0.194 0.000 1.045 79 K CA 1.399 57.651 56.287 -0.059 0.000 0.935 79 K CB -0.091 32.392 32.500 -0.029 0.000 0.737 79 K HN 0.488 nan 8.250 nan 0.000 0.460 80 Q N -0.513 119.129 119.800 -0.263 0.000 2.436 80 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 80 Q C 0.836 176.520 176.000 -0.528 0.000 0.965 80 Q CA 0.941 56.496 55.803 -0.413 0.000 0.910 80 Q CB -0.048 28.374 28.738 -0.525 0.000 0.980 80 Q HN 0.411 nan 8.270 nan 0.000 0.491 81 H N -0.336 118.596 119.070 -0.231 0.000 2.487 81 H HA 0.167 4.723 4.556 -0.000 0.000 0.290 81 H C -0.354 174.724 175.328 -0.417 0.000 1.081 81 H CA -0.053 55.836 56.048 -0.264 0.000 1.116 81 H CB 0.450 30.023 29.762 -0.315 0.000 1.560 81 H HN 0.139 nan 8.280 nan 0.000 0.548 82 D N 0.875 120.961 120.400 -0.523 0.000 2.557 82 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 82 D C 1.094 177.194 176.300 -0.334 0.000 1.154 82 D CA -0.670 52.873 54.000 -0.763 0.000 0.985 82 D CB -0.462 39.664 40.800 -1.122 0.000 1.010 82 D HN 0.086 nan 8.370 nan 0.000 0.516 83 F N 2.835 122.563 119.950 -0.371 0.000 2.120 83 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 83 F C 1.125 176.758 175.800 -0.278 0.000 1.095 83 F CA 1.588 59.374 58.000 -0.356 0.000 1.249 83 F CB -0.302 38.412 39.000 -0.476 0.000 0.995 83 F HN 0.212 nan 8.300 nan 0.000 0.480 84 F N 0.953 120.803 119.950 -0.167 0.000 2.025 84 F HA -0.218 4.309 4.527 0.000 0.000 0.297 84 F C 2.534 178.211 175.800 -0.204 0.000 1.132 84 F CA 2.038 59.939 58.000 -0.165 0.000 1.191 84 F CB -1.034 37.992 39.000 0.042 0.000 0.963 84 F HN -0.195 nan 8.300 nan 0.000 0.481 85 K N 0.117 120.451 120.400 -0.111 0.000 2.209 85 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 85 K C 1.746 178.282 176.600 -0.106 0.000 1.048 85 K CA 1.312 57.453 56.287 -0.243 0.000 0.940 85 K CB -0.332 31.938 32.500 -0.383 0.000 0.729 85 K HN 0.253 nan 8.250 nan 0.000 0.451 86 S N -0.516 115.066 115.700 -0.197 0.000 2.906 86 S HA 0.155 4.625 4.470 -0.000 0.000 0.234 86 S C 0.751 175.249 174.600 -0.170 0.000 0.973 86 S CA 0.257 58.355 58.200 -0.169 0.000 1.036 86 S CB 0.329 63.416 63.200 -0.188 0.000 0.798 86 S HN 0.230 nan 8.310 nan 0.000 0.498 87 A N 0.560 123.307 122.820 -0.120 0.000 2.665 87 A HA 0.638 4.958 4.320 -0.000 0.000 0.268 87 A C 0.152 177.741 177.584 0.008 0.000 1.044 87 A CA -0.397 51.577 52.037 -0.105 0.000 0.993 87 A CB 0.217 19.018 19.000 -0.331 0.000 1.229 87 A HN 0.499 nan 8.150 nan 0.000 0.576 88 M N -0.891 118.749 119.600 0.067 0.000 4.011 88 M HA -0.062 4.418 4.480 -0.000 0.000 0.158 88 M C -2.536 173.797 176.300 0.055 0.000 1.524 88 M CA -0.085 55.298 55.300 0.139 0.000 1.086 88 M CB -2.003 30.722 32.600 0.208 0.000 1.345 88 M HN 0.154 nan 8.290 nan 0.000 0.237 89 P HA -0.079 nan 4.420 nan 0.000 0.226 89 P C 0.983 178.389 177.300 0.178 0.000 1.146 89 P CA 1.523 64.675 63.100 0.087 0.000 0.773 89 P CB 0.616 32.291 31.700 -0.042 0.000 0.772 90 E N -0.950 119.307 120.200 0.095 0.000 2.357 90 E HA 0.394 4.744 4.350 -0.000 0.000 0.202 90 E C 0.627 177.256 176.600 0.047 0.000 0.855 90 E CA 0.705 57.139 56.400 0.056 0.000 1.048 90 E CB 0.770 30.494 29.700 0.039 0.000 1.037 90 E HN 0.164 nan 8.360 nan 0.000 0.499 91 G N -0.734 108.084 108.800 0.030 0.000 2.340 91 G HA2 0.182 4.142 3.960 -0.000 0.000 0.527 91 G HA3 0.182 4.142 3.960 -0.000 0.000 0.527 91 G C -1.772 173.157 174.900 0.049 0.000 1.381 91 G CA -0.530 44.548 45.100 -0.036 0.000 1.001 91 G HN 0.188 nan 8.290 nan 0.000 0.626 92 Y N -1.783 118.582 120.300 0.107 0.000 2.553 92 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 92 Y C -0.176 175.824 175.900 0.166 0.000 1.019 92 Y CA -1.859 56.340 58.100 0.165 0.000 1.032 92 Y CB 1.195 39.811 38.460 0.259 0.000 1.284 92 Y HN 0.602 nan 8.280 nan 0.000 0.466 93 V N 2.918 123.082 119.914 0.416 0.000 2.546 93 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 93 V C -0.374 175.948 176.094 0.380 0.000 1.050 93 V CA -0.480 62.009 62.300 0.316 0.000 0.981 93 V CB 1.262 33.203 31.823 0.195 0.000 0.990 93 V HN 0.862 nan 8.190 nan 0.000 0.474 94 Q N 3.545 123.551 119.800 0.343 0.000 2.339 94 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 94 Q C -0.919 175.206 176.000 0.209 0.000 1.027 94 Q CA -0.436 55.545 55.803 0.298 0.000 0.759 94 Q CB 1.418 30.384 28.738 0.379 0.000 1.244 94 Q HN 0.816 nan 8.270 nan 0.000 0.464 95 E N 3.376 123.675 120.200 0.166 0.000 2.195 95 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 95 E C -0.882 175.796 176.600 0.130 0.000 0.923 95 E CA -0.905 55.574 56.400 0.132 0.000 0.790 95 E CB 2.105 31.866 29.700 0.102 0.000 1.155 95 E HN 0.433 nan 8.360 nan 0.000 0.402 96 R N 0.860 121.432 120.500 0.120 0.000 2.771 96 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 96 R C -1.071 175.279 176.300 0.083 0.000 0.987 96 R CA -0.750 55.415 56.100 0.109 0.000 0.908 96 R CB 2.515 32.886 30.300 0.117 0.000 1.213 96 R HN 0.427 nan 8.270 nan 0.000 0.468 97 T N 2.788 117.386 114.554 0.073 0.000 2.797 97 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 97 T C -0.012 174.661 174.700 -0.044 0.000 0.991 97 T CA -0.462 61.665 62.100 0.045 0.000 0.979 97 T CB 0.981 69.865 68.868 0.026 0.000 0.943 97 T HN 0.305 nan 8.240 nan 0.000 0.444 98 I N 2.600 123.097 120.570 -0.121 0.000 2.389 98 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 98 I C -0.017 175.869 176.117 -0.385 0.000 0.999 98 I CA -0.602 60.437 61.300 -0.437 0.000 1.129 98 I CB 1.694 39.325 38.000 -0.615 0.000 1.288 98 I HN 0.514 nan 8.210 nan 0.000 0.444 99 S N 6.006 121.467 115.700 -0.398 0.000 2.437 99 S HA 0.561 5.031 4.470 -0.000 0.000 0.305 99 S C -0.556 173.788 174.600 -0.427 0.000 1.109 99 S CA -0.523 57.498 58.200 -0.297 0.000 1.099 99 S CB 0.676 63.798 63.200 -0.129 0.000 1.004 99 S HN 0.251 nan 8.310 nan 0.000 0.475 100 F N 2.616 122.471 119.950 -0.158 0.000 2.411 100 F HA 0.364 4.892 4.527 0.001 0.000 0.355 100 F C 1.645 177.383 175.800 -0.102 0.000 1.117 100 F CA -0.642 57.295 58.000 -0.104 0.000 1.139 100 F CB 0.895 39.851 39.000 -0.074 0.000 1.120 100 F HN 0.606 nan 8.300 nan 0.000 0.493 101 K N 1.648 122.090 120.400 0.069 0.000 2.052 101 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 101 K C 0.310 176.914 176.600 0.008 0.000 1.053 101 K CA 2.016 58.313 56.287 0.016 0.000 0.934 101 K CB 0.021 32.529 32.500 0.013 0.000 0.717 101 K HN 0.660 nan 8.250 nan 0.000 0.450 102 D N 0.569 120.983 120.400 0.024 0.000 2.755 102 D HA 0.108 4.748 4.640 -0.000 0.000 0.257 102 D C -0.575 175.707 176.300 -0.030 0.000 1.291 102 D CA 0.049 54.045 54.000 -0.007 0.000 0.836 102 D CB 0.590 41.390 40.800 -0.000 0.000 1.059 102 D HN 0.187 nan 8.370 nan 0.000 0.486 103 D N -1.140 119.224 120.400 -0.060 0.000 2.946 103 D HA 0.309 4.949 4.640 -0.000 0.000 0.337 103 D C 0.174 176.249 176.300 -0.374 0.000 1.332 103 D CA -0.479 53.432 54.000 -0.147 0.000 0.935 103 D CB 1.290 42.059 40.800 -0.052 0.000 1.440 103 D HN 0.061 nan 8.370 nan 0.000 0.540 104 G N -0.393 107.817 108.800 -0.985 0.000 2.683 104 G HA2 0.492 4.452 3.960 -0.000 0.000 0.260 104 G HA3 0.492 4.452 3.960 -0.000 0.000 0.260 104 G C -0.477 173.838 174.900 -0.975 0.000 1.238 104 G CA -0.086 44.087 45.100 -1.545 0.000 0.934 104 G HN 0.456 nan 8.290 nan 0.000 0.534 105 K N -1.176 118.940 120.400 -0.473 0.000 2.318 105 K HA 0.593 4.912 4.320 -0.000 0.000 0.249 105 K C -1.556 175.302 176.600 0.431 0.000 0.942 105 K CA -1.236 55.065 56.287 0.022 0.000 0.808 105 K CB 1.333 33.820 32.500 -0.022 0.000 1.189 105 K HN 0.458 nan 8.250 nan 0.000 0.428 106 Y N 0.847 121.380 120.300 0.389 0.000 2.334 106 Y HA 0.502 5.051 4.550 -0.001 0.000 0.328 106 Y C 0.359 176.341 175.900 0.136 0.000 1.130 106 Y CA -1.819 56.460 58.100 0.298 0.000 1.163 106 Y CB 1.606 40.245 38.460 0.299 0.000 1.207 106 Y HN 0.615 nan 8.280 nan 0.000 0.471 107 K N 1.710 122.272 120.400 0.270 0.000 2.274 107 K HA 0.532 4.852 4.320 -0.000 0.000 0.262 107 K C -0.562 176.110 176.600 0.121 0.000 0.961 107 K CA -0.627 55.751 56.287 0.151 0.000 0.833 107 K CB 1.445 34.008 32.500 0.104 0.000 1.102 107 K HN 0.757 nan 8.250 nan 0.000 0.436 108 T N 0.184 114.804 114.554 0.111 0.000 2.876 108 T HA 0.507 4.857 4.350 -0.000 0.000 0.289 108 T C -0.734 174.021 174.700 0.092 0.000 1.014 108 T CA -1.015 61.141 62.100 0.092 0.000 0.986 108 T CB 1.671 70.607 68.868 0.113 0.000 1.021 108 T HN 0.556 nan 8.240 nan 0.000 0.458 109 R N 1.593 122.140 120.500 0.078 0.000 2.502 109 R HA 0.706 5.045 4.340 -0.000 0.000 0.300 109 R C -1.484 174.871 176.300 0.092 0.000 0.984 109 R CA -0.650 55.502 56.100 0.088 0.000 0.882 109 R CB 1.543 31.884 30.300 0.069 0.000 1.180 109 R HN 0.976 nan 8.270 nan 0.000 0.444 110 A N 3.851 126.747 122.820 0.126 0.000 2.355 110 A HA 0.573 4.893 4.320 -0.000 0.000 0.317 110 A C -1.058 176.607 177.584 0.136 0.000 1.094 110 A CA -0.623 51.491 52.037 0.130 0.000 0.764 110 A CB 1.886 20.984 19.000 0.163 0.000 1.230 110 A HN 0.434 nan 8.150 nan 0.000 0.448 111 V N 2.507 122.476 119.914 0.091 0.000 2.394 111 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 111 V C -0.425 175.675 176.094 0.011 0.000 1.031 111 V CA -0.311 62.027 62.300 0.064 0.000 0.881 111 V CB 1.425 33.275 31.823 0.045 0.000 0.982 111 V HN 0.617 nan 8.190 nan 0.000 0.451 112 V N 6.497 126.362 119.914 -0.081 0.000 2.340 112 V HA 0.484 4.604 4.120 -0.000 0.000 0.277 112 V C -0.076 175.833 176.094 -0.308 0.000 1.017 112 V CA -0.708 61.454 62.300 -0.229 0.000 0.820 112 V CB 0.909 32.486 31.823 -0.409 0.000 1.028 112 V HN 1.020 nan 8.190 nan 0.000 0.436 113 K N 2.613 122.903 120.400 -0.182 0.000 2.409 113 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 113 K C -1.250 175.264 176.600 -0.142 0.000 1.036 113 K CA -0.942 55.278 56.287 -0.113 0.000 0.871 113 K CB 1.987 34.475 32.500 -0.019 0.000 1.374 113 K HN 0.147 nan 8.250 nan 0.000 0.459 114 F N 1.198 121.117 119.950 -0.052 0.000 2.396 114 F HA 0.235 4.763 4.527 0.000 0.000 0.343 114 F C -0.077 175.704 175.800 -0.032 0.000 1.104 114 F CA 0.042 58.014 58.000 -0.046 0.000 1.161 114 F CB 1.486 40.445 39.000 -0.068 0.000 1.146 114 F HN 0.456 nan 8.300 nan 0.000 0.522 115 E N 2.465 122.759 120.200 0.158 0.000 2.267 115 E HA 0.452 4.802 4.350 -0.000 0.000 0.248 115 E C 0.440 177.107 176.600 0.111 0.000 0.899 115 E CA -0.340 56.121 56.400 0.101 0.000 0.764 115 E CB 1.310 31.039 29.700 0.048 0.000 1.227 115 E HN 0.851 nan 8.360 nan 0.000 0.421 116 G N 3.891 112.750 108.800 0.099 0.000 2.550 116 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.277 116 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.277 116 G C 0.658 175.629 174.900 0.118 0.000 1.190 116 G CA 0.328 45.470 45.100 0.070 0.000 0.971 116 G HN 0.717 nan 8.290 nan 0.000 0.559 117 D N 0.440 120.892 120.400 0.086 0.000 2.392 117 D HA 0.104 4.744 4.640 -0.000 0.000 0.228 117 D C 1.023 177.463 176.300 0.234 0.000 1.003 117 D CA 1.600 55.665 54.000 0.109 0.000 0.917 117 D CB -0.385 40.440 40.800 0.042 0.000 0.890 117 D HN 0.462 nan 8.370 nan 0.000 0.532 118 T N 1.011 115.695 114.554 0.215 0.000 2.779 118 T HA 0.385 4.735 4.350 -0.000 0.000 0.280 118 T C -0.309 174.338 174.700 -0.089 0.000 0.987 118 T CA -0.728 61.423 62.100 0.085 0.000 0.966 118 T CB 1.883 70.770 68.868 0.031 0.000 0.933 118 T HN 0.039 nan 8.240 nan 0.000 0.442 119 L N 5.132 126.175 121.223 -0.299 0.000 2.313 119 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 119 L C -0.714 176.042 176.870 -0.191 0.000 1.092 119 L CA -0.076 54.453 54.840 -0.518 0.000 0.831 119 L CB 0.374 42.155 42.059 -0.464 0.000 1.159 119 L HN 0.384 nan 8.230 nan 0.000 0.442 120 V N 4.730 124.538 119.914 -0.176 0.000 2.459 120 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 120 V C -0.350 175.719 176.094 -0.042 0.000 1.029 120 V CA -0.719 61.541 62.300 -0.066 0.000 0.874 120 V CB 1.750 33.550 31.823 -0.038 0.000 0.985 120 V HN 0.783 nan 8.190 nan 0.000 0.438 121 N N 3.952 122.665 118.700 0.021 0.000 2.569 121 N HA 0.334 5.074 4.740 -0.000 0.000 0.254 121 N C -0.693 174.860 175.510 0.072 0.000 1.004 121 N CA -0.523 52.561 53.050 0.057 0.000 0.904 121 N CB 1.027 39.582 38.487 0.113 0.000 1.165 121 N HN 0.667 nan 8.380 nan 0.000 0.513 122 R N 3.733 124.265 120.500 0.054 0.000 2.255 122 R HA 0.572 4.911 4.340 -0.000 0.000 0.326 122 R C -0.864 175.470 176.300 0.056 0.000 0.986 122 R CA -0.443 55.688 56.100 0.052 0.000 0.847 122 R CB 0.490 30.810 30.300 0.034 0.000 1.111 122 R HN 0.531 nan 8.270 nan 0.000 0.452 123 I N 2.999 123.598 120.570 0.049 0.000 2.545 123 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 123 I C -0.422 175.694 176.117 -0.002 0.000 1.040 123 I CA -0.653 60.672 61.300 0.041 0.000 1.068 123 I CB 2.291 40.324 38.000 0.055 0.000 1.251 123 I HN 0.495 nan 8.210 nan 0.000 0.424 124 E N 6.161 126.359 120.200 -0.003 0.000 2.191 124 E HA 0.643 4.993 4.350 -0.000 0.000 0.278 124 E C -1.122 175.452 176.600 -0.044 0.000 0.972 124 E CA -0.831 55.545 56.400 -0.039 0.000 0.804 124 E CB 2.867 32.554 29.700 -0.021 0.000 1.110 124 E HN 0.402 nan 8.360 nan 0.000 0.394 125 L N 2.491 123.651 121.223 -0.106 0.000 2.406 125 L HA 0.452 4.791 4.340 -0.000 0.000 0.272 125 L C -1.254 175.558 176.870 -0.098 0.000 0.980 125 L CA -0.591 54.184 54.840 -0.109 0.000 0.831 125 L CB 1.279 43.217 42.059 -0.202 0.000 1.253 125 L HN 0.392 nan 8.230 nan 0.000 0.406 126 K N 3.515 123.913 120.400 -0.004 0.000 2.358 126 K HA 0.676 4.995 4.320 -0.000 0.000 0.260 126 K C -0.571 176.131 176.600 0.169 0.000 0.956 126 K CA -0.568 55.747 56.287 0.047 0.000 0.834 126 K CB 1.780 34.309 32.500 0.047 0.000 1.102 126 K HN 0.773 nan 8.250 nan 0.000 0.431 127 G N 1.836 110.772 108.800 0.227 0.000 2.416 127 G HA2 0.485 4.445 3.960 -0.000 0.000 0.324 127 G HA3 0.485 4.445 3.960 -0.000 0.000 0.324 127 G C -0.724 174.453 174.900 0.461 0.000 1.194 127 G CA -0.445 44.967 45.100 0.520 0.000 0.922 127 G HN 0.569 nan 8.290 nan 0.000 0.467 128 T N -0.816 114.025 114.554 0.479 0.000 2.906 128 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 128 T C -0.254 174.506 174.700 0.101 0.000 1.061 128 T CA -0.535 61.724 62.100 0.264 0.000 1.000 128 T CB 2.085 71.029 68.868 0.128 0.000 1.103 128 T HN 0.555 nan 8.240 nan 0.000 0.486 129 D N -0.267 120.179 120.400 0.076 0.000 2.870 129 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 129 D C -0.761 175.456 176.300 -0.139 0.000 1.147 129 D CA 0.642 54.615 54.000 -0.044 0.000 0.757 129 D CB -1.518 39.217 40.800 -0.107 0.000 1.091 129 D HN 0.563 nan 8.370 nan 0.000 0.429 130 F N 1.150 121.112 119.950 0.020 0.000 2.412 130 F HA 0.173 4.701 4.527 0.000 0.000 0.348 130 F C 1.631 177.420 175.800 -0.017 0.000 1.102 130 F CA -0.136 57.854 58.000 -0.017 0.000 1.196 130 F CB 0.681 39.659 39.000 -0.036 0.000 1.144 130 F HN -0.385 nan 8.300 nan 0.000 0.541 131 K N 3.272 123.736 120.400 0.108 0.000 2.383 131 K HA 0.015 4.335 4.320 -0.000 0.000 0.286 131 K C 0.887 177.527 176.600 0.066 0.000 1.051 131 K CA -0.025 56.298 56.287 0.060 0.000 0.974 131 K CB 0.670 33.182 32.500 0.021 0.000 0.968 131 K HN 0.703 nan 8.250 nan 0.000 0.475 132 E N 1.665 121.899 120.200 0.056 0.000 2.171 132 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 132 E C 0.949 177.556 176.600 0.012 0.000 0.997 132 E CA 1.642 58.068 56.400 0.042 0.000 0.810 132 E CB 0.163 29.891 29.700 0.046 0.000 0.738 132 E HN 0.623 nan 8.360 nan 0.000 0.467 133 D N -0.758 119.648 120.400 0.010 0.000 2.363 133 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 133 D C 0.873 177.167 176.300 -0.009 0.000 1.093 133 D CA 0.028 54.027 54.000 -0.001 0.000 0.837 133 D CB -0.111 40.692 40.800 0.005 0.000 0.948 133 D HN 0.020 nan 8.370 nan 0.000 0.507 134 G N 0.709 109.504 108.800 -0.009 0.000 2.653 134 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.265 134 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.265 134 G C 0.916 175.785 174.900 -0.050 0.000 1.237 134 G CA -0.499 44.592 45.100 -0.015 0.000 0.946 134 G HN -0.026 nan 8.290 nan 0.000 0.522 135 N N -0.657 118.013 118.700 -0.051 0.000 2.513 135 N HA -0.087 4.653 4.740 -0.000 0.000 0.187 135 N C 1.794 177.199 175.510 -0.176 0.000 1.056 135 N CA 0.646 53.649 53.050 -0.078 0.000 0.907 135 N CB 0.084 38.544 38.487 -0.045 0.000 0.954 135 N HN 0.461 nan 8.380 nan 0.000 0.445 136 I N -0.041 120.394 120.570 -0.224 0.000 3.313 136 I HA -0.036 4.134 4.170 -0.000 0.000 0.233 136 I C 1.906 177.725 176.117 -0.496 0.000 1.050 136 I CA 0.207 61.267 61.300 -0.400 0.000 1.499 136 I CB -0.620 37.091 38.000 -0.482 0.000 1.373 136 I HN -0.069 nan 8.210 nan 0.000 0.458 137 L N 1.275 122.279 121.223 -0.364 0.000 2.261 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.216 137 L C 2.203 178.912 176.870 -0.268 0.000 1.114 137 L CA 1.301 55.937 54.840 -0.339 0.000 0.777 137 L CB -0.952 41.014 42.059 -0.154 0.000 0.910 137 L HN 0.403 nan 8.230 nan 0.000 0.440 138 G N -2.841 105.840 108.800 -0.198 0.000 3.042 138 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 138 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 138 G C 0.305 175.192 174.900 -0.021 0.000 1.166 138 G CA -0.315 44.739 45.100 -0.077 0.000 0.767 138 G HN 0.540 nan 8.290 nan 0.000 0.546 139 H N -0.598 118.408 119.070 -0.106 0.000 2.591 139 H HA -0.123 4.433 4.556 0.001 0.000 0.325 139 H C 0.800 176.099 175.328 -0.048 0.000 1.096 139 H CA 1.195 57.190 56.048 -0.089 0.000 1.108 139 H CB -0.944 28.764 29.762 -0.089 0.000 1.590 139 H HN 0.407 nan 8.280 nan 0.000 0.399 140 K N 0.605 121.004 120.400 -0.001 0.000 2.373 140 K HA 0.303 4.622 4.320 -0.000 0.000 0.202 140 K C 0.659 177.274 176.600 0.026 0.000 1.025 140 K CA 0.025 56.322 56.287 0.016 0.000 1.115 140 K CB 0.878 33.377 32.500 -0.002 0.000 0.858 140 K HN 0.215 nan 8.250 nan 0.000 0.525 141 L N 1.905 123.143 121.223 0.025 0.000 2.292 141 L HA 0.249 4.589 4.340 -0.000 0.000 0.284 141 L C 0.173 177.107 176.870 0.107 0.000 1.065 141 L CA -0.587 54.281 54.840 0.046 0.000 0.806 141 L CB 1.167 43.218 42.059 -0.013 0.000 1.175 141 L HN 0.111 nan 8.230 nan 0.000 0.431 142 E N 1.308 121.577 120.200 0.116 0.000 2.415 142 E HA -0.075 4.275 4.350 -0.000 0.000 0.262 142 E C -0.945 175.784 176.600 0.216 0.000 1.038 142 E CA -0.041 56.449 56.400 0.151 0.000 0.921 142 E CB 0.645 30.416 29.700 0.118 0.000 0.950 142 E HN 0.334 nan 8.360 nan 0.000 0.438 143 Y N 4.944 125.310 120.300 0.110 0.000 2.568 143 Y HA 0.061 4.612 4.550 0.001 0.000 0.338 143 Y C -0.642 175.346 175.900 0.146 0.000 1.245 143 Y CA -0.116 58.064 58.100 0.133 0.000 1.667 143 Y CB -0.787 37.729 38.460 0.093 0.000 1.568 143 Y HN 0.517 nan 8.280 nan 0.000 0.471 144 N N 1.718 120.437 118.700 0.031 0.000 3.356 144 N HA 0.367 5.107 4.740 -0.000 0.000 0.246 144 N C -2.311 173.341 175.510 0.236 0.000 1.480 144 N CA -0.916 52.179 53.050 0.074 0.000 0.877 144 N CB 0.857 39.403 38.487 0.098 0.000 1.431 144 N HN 0.100 nan 8.380 nan 0.000 0.500 145 F N -0.269 119.693 119.950 0.020 0.000 2.619 145 F HA 0.552 5.078 4.527 -0.001 0.000 0.308 145 F C -0.608 175.198 175.800 0.011 0.000 1.097 145 F CA -0.571 57.467 58.000 0.063 0.000 0.953 145 F CB 1.969 41.012 39.000 0.071 0.000 1.287 145 F HN 0.447 nan 8.300 nan 0.000 0.446 146 N N 0.738 119.331 118.700 -0.178 0.000 2.538 146 N HA 0.287 5.027 4.740 -0.000 0.000 0.292 146 N C -1.086 174.197 175.510 -0.378 0.000 1.262 146 N CA -0.421 52.491 53.050 -0.229 0.000 0.976 146 N CB 1.569 39.884 38.487 -0.287 0.000 1.161 146 N HN 0.434 nan 8.380 nan 0.000 0.598 147 S N -1.037 114.403 115.700 -0.434 0.000 2.480 147 S HA 0.409 4.879 4.470 -0.000 0.000 0.286 147 S C -1.126 173.112 174.600 -0.604 0.000 1.180 147 S CA -0.391 57.588 58.200 -0.368 0.000 1.075 147 S CB -0.041 63.070 63.200 -0.148 0.000 0.996 147 S HN 0.463 nan 8.310 nan 0.000 0.487 148 H N 2.091 121.195 119.070 0.055 0.000 2.949 148 H HA 0.472 5.028 4.556 -0.000 0.000 0.356 148 H C -0.827 174.457 175.328 -0.074 0.000 1.212 148 H CA -1.025 55.010 56.048 -0.022 0.000 1.136 148 H CB 1.249 30.975 29.762 -0.060 0.000 1.869 148 H HN 0.602 nan 8.280 nan 0.000 0.556 149 N N -0.070 118.617 118.700 -0.021 0.000 2.362 149 N HA 0.462 5.201 4.740 -0.000 0.000 0.298 149 N C -1.418 173.794 175.510 -0.497 0.000 1.048 149 N CA -0.753 52.131 53.050 -0.276 0.000 0.858 149 N CB 2.498 40.622 38.487 -0.605 0.000 1.218 149 N HN 0.089 nan 8.380 nan 0.000 0.488 150 V N 2.814 122.426 119.914 -0.503 0.000 2.350 150 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 150 V C -0.952 174.970 176.094 -0.287 0.000 1.028 150 V CA -0.482 61.530 62.300 -0.481 0.000 0.860 150 V CB -0.282 31.226 31.823 -0.525 0.000 0.990 150 V HN 0.593 nan 8.190 nan 0.000 0.453 151 Y N 5.304 125.651 120.300 0.078 0.000 2.341 151 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 151 Y C 0.265 176.185 175.900 0.034 0.000 0.997 151 Y CA -0.392 57.746 58.100 0.064 0.000 1.149 151 Y CB 1.183 39.668 38.460 0.043 0.000 1.171 151 Y HN 0.456 nan 8.280 nan 0.000 0.494 152 I N 2.682 123.286 120.570 0.056 0.000 2.441 152 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 152 I C -0.039 176.091 176.117 0.021 0.000 0.994 152 I CA -0.433 60.850 61.300 -0.027 0.000 1.144 152 I CB 2.146 39.998 38.000 -0.246 0.000 1.314 152 I HN 0.525 nan 8.210 nan 0.000 0.445 153 T N 4.261 118.836 114.554 0.034 0.000 2.903 153 T HA 0.732 5.082 4.350 -0.000 0.000 0.299 153 T C -0.730 173.965 174.700 -0.008 0.000 1.093 153 T CA -0.461 61.663 62.100 0.040 0.000 1.002 153 T CB 1.494 70.390 68.868 0.047 0.000 1.127 153 T HN 0.639 nan 8.240 nan 0.000 0.488 154 A N 2.036 124.856 122.820 0.000 0.000 2.371 154 A HA 0.708 5.028 4.320 -0.000 0.000 0.257 154 A C 0.555 178.105 177.584 -0.057 0.000 1.089 154 A CA 0.226 52.238 52.037 -0.042 0.000 0.794 154 A CB -0.164 18.834 19.000 -0.003 0.000 1.029 154 A HN 1.246 nan 8.150 nan 0.000 0.488 155 T N 0.721 115.217 114.554 -0.098 0.000 2.847 155 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 155 T C 0.329 174.995 174.700 -0.057 0.000 0.998 155 T CA 0.103 62.160 62.100 -0.072 0.000 0.967 155 T CB 0.317 69.133 68.868 -0.086 0.000 0.954 155 T HN 1.460 nan 8.240 nan 0.000 0.441 156 R N 1.609 122.091 120.500 -0.029 0.000 2.707 156 R HA 0.824 5.164 4.340 -0.000 0.000 0.270 156 R C 1.049 177.342 176.300 -0.012 0.000 1.083 156 R CA 0.072 56.163 56.100 -0.016 0.000 1.182 156 R CB -0.469 29.828 30.300 -0.006 0.000 1.084 156 R HN 1.426 nan 8.270 nan 0.000 0.528 183 N N 0.579 119.295 118.700 0.026 0.000 2.812 183 N HA 0.541 5.281 4.740 -0.000 0.000 0.262 183 N C -0.007 175.487 175.510 -0.027 0.000 1.241 183 N CA 0.227 53.276 53.050 -0.002 0.000 0.854 183 N CB 1.236 39.729 38.487 0.009 0.000 1.506 183 N HN 1.078 nan 8.380 nan 0.000 0.576 184 G N 1.108 109.825 108.800 -0.139 0.000 3.392 184 G HA2 0.732 4.692 3.960 -0.000 0.000 0.185 184 G HA3 0.732 4.692 3.960 -0.000 0.000 0.185 184 G C -0.445 174.114 174.900 -0.569 0.000 1.206 184 G CA -0.553 44.293 45.100 -0.424 0.000 0.776 184 G HN 0.684 nan 8.290 nan 0.000 0.697 185 I N -2.616 117.524 120.570 -0.716 0.000 2.934 185 I HA 0.799 4.969 4.170 -0.000 0.000 0.306 185 I C -1.040 174.929 176.117 -0.247 0.000 1.110 185 I CA -1.114 59.896 61.300 -0.483 0.000 1.019 185 I CB 2.612 40.232 38.000 -0.634 0.000 1.227 185 I HN 0.167 nan 8.210 nan 0.000 0.434 186 K N 2.327 122.655 120.400 -0.119 0.000 2.267 186 K HA 0.918 5.238 4.320 -0.000 0.000 0.246 186 K C -1.162 175.461 176.600 0.038 0.000 0.954 186 K CA -0.851 55.424 56.287 -0.020 0.000 0.824 186 K CB 2.311 34.816 32.500 0.008 0.000 1.167 186 K HN 0.878 nan 8.250 nan 0.000 0.431 187 A N 1.814 124.697 122.820 0.104 0.000 2.539 187 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 187 A C -1.627 176.066 177.584 0.182 0.000 1.073 187 A CA -0.877 51.263 52.037 0.172 0.000 0.700 187 A CB 1.198 20.340 19.000 0.237 0.000 1.296 187 A HN 0.903 nan 8.150 nan 0.000 0.405 188 N N -1.068 117.767 118.700 0.224 0.000 2.494 188 N HA 0.859 5.599 4.740 -0.000 0.000 0.270 188 N C -0.820 174.889 175.510 0.331 0.000 1.285 188 N CA -0.562 52.542 53.050 0.091 0.000 0.812 188 N CB 1.589 40.016 38.487 -0.100 0.000 1.557 188 N HN 1.292 nan 8.380 nan 0.000 0.487 189 F N -3.707 116.182 119.950 -0.102 0.000 2.878 189 F HA 0.667 5.193 4.527 -0.000 0.000 0.322 189 F C -1.897 173.789 175.800 -0.190 0.000 1.154 189 F CA -0.940 57.017 58.000 -0.072 0.000 0.896 189 F CB 1.198 40.167 39.000 -0.051 0.000 1.313 189 F HN 0.410 nan 8.300 nan 0.000 0.451 190 T N 2.040 116.567 114.554 -0.045 0.000 2.812 190 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 190 T C -0.916 173.623 174.700 -0.267 0.000 0.990 190 T CA -0.647 61.340 62.100 -0.188 0.000 0.960 190 T CB 1.726 70.516 68.868 -0.131 0.000 0.948 190 T HN 0.622 nan 8.240 nan 0.000 0.438 191 V N 4.078 123.739 119.914 -0.422 0.000 2.567 191 V HA 0.457 4.577 4.120 -0.000 0.000 0.289 191 V C 0.312 176.100 176.094 -0.509 0.000 1.049 191 V CA -0.751 61.074 62.300 -0.792 0.000 0.969 191 V CB 1.404 32.821 31.823 -0.678 0.000 0.995 191 V HN 0.708 nan 8.190 nan 0.000 0.471 192 R N 3.503 123.790 120.500 -0.355 0.000 2.272 192 R HA 0.391 4.730 4.340 -0.000 0.000 0.323 192 R C -0.935 175.214 176.300 -0.253 0.000 1.002 192 R CA -0.648 55.349 56.100 -0.172 0.000 0.900 192 R CB 0.599 30.903 30.300 0.007 0.000 1.151 192 R HN 0.707 nan 8.270 nan 0.000 0.507 193 H N 2.046 121.081 119.070 -0.059 0.000 2.668 193 H HA 0.115 4.671 4.556 0.000 0.000 0.303 193 H C -0.048 175.269 175.328 -0.018 0.000 1.074 193 H CA -0.257 55.754 56.048 -0.062 0.000 1.406 193 H CB 0.788 30.567 29.762 0.029 0.000 1.442 193 H HN 0.451 nan 8.280 nan 0.000 0.482 194 N N 1.869 120.626 118.700 0.094 0.000 2.497 194 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 194 N C -0.328 175.234 175.510 0.086 0.000 1.171 194 N CA -0.310 52.783 53.050 0.071 0.000 0.948 194 N CB 1.103 39.621 38.487 0.052 0.000 1.069 194 N HN 0.188 nan 8.380 nan 0.000 0.460 195 V N 2.045 121.999 119.914 0.068 0.000 2.612 195 V HA 0.040 4.160 4.120 -0.000 0.000 0.301 195 V C 1.570 177.693 176.094 0.049 0.000 1.046 195 V CA -0.550 61.785 62.300 0.057 0.000 0.946 195 V CB 1.639 33.490 31.823 0.048 0.000 1.003 195 V HN 0.827 nan 8.190 nan 0.000 0.459 196 E N 2.447 122.675 120.200 0.046 0.000 2.160 196 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 196 E C 0.871 177.491 176.600 0.034 0.000 0.991 196 E CA 1.780 58.206 56.400 0.043 0.000 0.810 196 E CB -0.142 29.584 29.700 0.042 0.000 0.742 196 E HN 0.885 nan 8.360 nan 0.000 0.466 197 D N -0.340 120.077 120.400 0.029 0.000 2.324 197 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 197 D C 1.264 177.578 176.300 0.023 0.000 1.095 197 D CA 0.661 54.674 54.000 0.023 0.000 0.871 197 D CB 0.256 41.067 40.800 0.019 0.000 0.906 197 D HN 0.423 nan 8.370 nan 0.000 0.522 198 G N -0.227 108.589 108.800 0.027 0.000 2.195 198 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 198 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 198 G C 0.532 175.446 174.900 0.023 0.000 0.984 198 G CA 0.445 45.559 45.100 0.024 0.000 0.633 198 G HN 0.806 nan 8.290 nan 0.000 0.525 199 S N -1.106 114.609 115.700 0.025 0.000 2.671 199 S HA 0.794 5.264 4.470 -0.000 0.000 0.272 199 S C 0.025 174.645 174.600 0.033 0.000 1.174 199 S CA -0.116 58.099 58.200 0.025 0.000 1.004 199 S CB 2.319 65.533 63.200 0.023 0.000 1.077 199 S HN 1.039 nan 8.310 nan 0.000 0.553 200 V N 1.741 121.675 119.914 0.034 0.000 2.540 200 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 200 V C -0.704 175.426 176.094 0.060 0.000 1.035 200 V CA -0.574 61.752 62.300 0.043 0.000 0.873 200 V CB 1.469 33.306 31.823 0.024 0.000 0.992 200 V HN 0.931 nan 8.190 nan 0.000 0.428 201 Q N 4.509 124.371 119.800 0.104 0.000 2.340 201 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 201 Q C -1.353 174.743 176.000 0.160 0.000 0.964 201 Q CA -0.055 55.839 55.803 0.152 0.000 0.900 201 Q CB 1.285 30.144 28.738 0.201 0.000 1.228 201 Q HN 0.699 nan 8.270 nan 0.000 0.449 202 L N 2.517 123.798 121.223 0.097 0.000 2.357 202 L HA 0.870 5.209 4.340 -0.000 0.000 0.273 202 L C -0.339 176.521 176.870 -0.017 0.000 1.080 202 L CA -0.991 53.853 54.840 0.007 0.000 0.803 202 L CB 1.627 43.666 42.059 -0.032 0.000 1.174 202 L HN 0.786 nan 8.230 nan 0.000 0.443 203 A N 1.642 124.365 122.820 -0.161 0.000 2.457 203 A HA 0.445 4.765 4.320 -0.000 0.000 0.283 203 A C -1.213 176.195 177.584 -0.294 0.000 1.166 203 A CA -0.779 51.025 52.037 -0.388 0.000 0.740 203 A CB 0.528 19.247 19.000 -0.469 0.000 1.181 203 A HN 0.629 nan 8.150 nan 0.000 0.446 204 D N 1.861 122.057 120.400 -0.340 0.000 2.351 204 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 204 D C -0.624 175.362 176.300 -0.523 0.000 1.137 204 D CA 0.812 54.596 54.000 -0.360 0.000 0.879 204 D CB 0.729 41.392 40.800 -0.229 0.000 1.181 204 D HN 0.558 nan 8.370 nan 0.000 0.448 205 H N 1.116 119.663 119.070 -0.872 0.000 2.539 205 H HA 0.304 4.860 4.556 -0.000 0.000 0.332 205 H C -0.857 173.947 175.328 -0.874 0.000 1.031 205 H CA -0.410 55.116 56.048 -0.871 0.000 1.206 205 H CB 0.561 29.398 29.762 -1.542 0.000 1.446 205 H HN 0.257 nan 8.280 nan 0.000 0.496 206 Y N 1.451 121.644 120.300 -0.179 0.000 2.341 206 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 206 Y C 0.106 175.995 175.900 -0.018 0.000 0.965 206 Y CA -0.707 57.345 58.100 -0.079 0.000 1.108 206 Y CB 1.708 40.123 38.460 -0.073 0.000 1.180 206 Y HN 0.521 nan 8.280 nan 0.000 0.458 207 Q N 2.774 122.669 119.800 0.158 0.000 2.372 207 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 207 Q C -1.758 174.313 176.000 0.119 0.000 1.078 207 Q CA -1.037 54.858 55.803 0.154 0.000 0.806 207 Q CB 2.584 31.448 28.738 0.210 0.000 1.332 207 Q HN 0.786 nan 8.270 nan 0.000 0.435 208 Q N 2.607 122.467 119.800 0.099 0.000 2.263 208 Q HA 0.448 4.788 4.340 -0.000 0.000 0.266 208 Q C -1.974 174.053 176.000 0.045 0.000 1.002 208 Q CA -0.511 55.319 55.803 0.045 0.000 0.790 208 Q CB 1.538 30.303 28.738 0.046 0.000 1.272 208 Q HN 0.649 nan 8.270 nan 0.000 0.435 209 N N 1.783 120.454 118.700 -0.050 0.000 2.399 209 N HA 0.524 5.264 4.740 -0.000 0.000 0.280 209 N C -1.691 173.786 175.510 -0.056 0.000 1.008 209 N CA -0.434 52.593 53.050 -0.039 0.000 0.894 209 N CB 2.326 40.729 38.487 -0.141 0.000 1.273 209 N HN 0.430 nan 8.380 nan 0.000 0.486 210 T N 2.137 116.780 114.554 0.149 0.000 2.807 210 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 210 T C -2.678 172.231 174.700 0.349 0.000 0.993 210 T CA -1.472 60.740 62.100 0.187 0.000 0.970 210 T CB 1.834 70.779 68.868 0.127 0.000 0.950 210 T HN 0.272 nan 8.240 nan 0.000 0.441 211 P HA 0.312 nan 4.420 nan 0.000 0.271 211 P C 0.369 177.791 177.300 0.203 0.000 1.218 211 P CA -0.338 62.957 63.100 0.324 0.000 0.780 211 P CB 1.137 32.998 31.700 0.268 0.000 0.901 212 I N 0.717 121.386 120.570 0.164 0.000 2.585 212 I HA 0.043 4.213 4.170 -0.000 0.000 0.254 212 I C 1.755 177.920 176.117 0.081 0.000 1.129 212 I CA 0.546 61.913 61.300 0.111 0.000 1.455 212 I CB -0.629 37.426 38.000 0.091 0.000 1.111 212 I HN 0.421 nan 8.210 nan 0.000 0.433 213 G N 0.492 109.335 108.800 0.072 0.000 2.647 213 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.271 213 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.271 213 G C -0.035 174.896 174.900 0.051 0.000 1.300 213 G CA 0.049 45.179 45.100 0.050 0.000 0.997 213 G HN 0.156 nan 8.290 nan 0.000 0.533 214 D N -1.189 119.233 120.400 0.037 0.000 2.479 214 D HA 0.163 4.803 4.640 -0.000 0.000 0.216 214 D C 1.588 177.905 176.300 0.028 0.000 1.110 214 D CA 0.310 54.331 54.000 0.035 0.000 0.841 214 D CB 0.250 41.067 40.800 0.029 0.000 1.040 214 D HN 0.500 nan 8.370 nan 0.000 0.505 215 G N 2.055 110.868 108.800 0.021 0.000 2.664 215 G HA2 0.270 4.230 3.960 -0.000 0.000 0.242 215 G HA3 0.270 4.230 3.960 -0.000 0.000 0.242 215 G C -2.001 172.907 174.900 0.014 0.000 1.225 215 G CA -0.668 44.439 45.100 0.012 0.000 0.849 215 G HN -0.057 nan 8.290 nan 0.000 0.581 216 P HA 0.121 nan 4.420 nan 0.000 0.261 216 P C 0.193 177.493 177.300 0.001 0.000 1.173 216 P CA 0.065 63.169 63.100 0.006 0.000 0.760 216 P CB 0.752 32.449 31.700 -0.005 0.000 0.783 217 V N 1.575 121.501 119.914 0.021 0.000 3.096 217 V HA 0.548 4.668 4.120 -0.000 0.000 0.319 217 V C -0.172 175.936 176.094 0.024 0.000 1.103 217 V CA -1.288 61.020 62.300 0.013 0.000 1.016 217 V CB 1.469 33.348 31.823 0.094 0.000 1.090 217 V HN 0.255 nan 8.190 nan 0.000 0.449 218 L N 2.042 123.269 121.223 0.007 0.000 2.312 218 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 218 L C -0.403 176.513 176.870 0.076 0.000 1.070 218 L CA -0.317 54.520 54.840 -0.004 0.000 0.805 218 L CB 1.172 43.181 42.059 -0.083 0.000 1.174 218 L HN 0.507 nan 8.230 nan 0.000 0.434 219 L N 5.629 126.875 121.223 0.037 0.000 2.262 219 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 219 L C -1.930 174.973 176.870 0.056 0.000 1.035 219 L CA -1.762 53.101 54.840 0.038 0.000 0.820 219 L CB 1.159 43.230 42.059 0.020 0.000 1.204 219 L HN 0.407 nan 8.230 nan 0.000 0.424 220 P HA 0.241 nan 4.420 nan 0.000 0.279 220 P C -0.889 176.559 177.300 0.247 0.000 1.252 220 P CA -0.598 62.645 63.100 0.238 0.000 0.811 220 P CB 1.181 33.035 31.700 0.257 0.000 1.035 221 D N -0.142 120.450 120.400 0.321 0.000 2.384 221 D HA 0.113 4.752 4.640 -0.000 0.000 0.244 221 D C 0.371 176.762 176.300 0.150 0.000 1.251 221 D CA 0.000 54.070 54.000 0.116 0.000 0.961 221 D CB 0.003 40.778 40.800 -0.042 0.000 1.116 221 D HN 0.309 nan 8.370 nan 0.000 0.484 222 N N 1.027 119.799 118.700 0.121 0.000 2.475 222 N HA 0.086 4.826 4.740 -0.000 0.000 0.267 222 N C -0.126 175.515 175.510 0.218 0.000 1.169 222 N CA 0.072 53.222 53.050 0.166 0.000 0.947 222 N CB 0.443 39.002 38.487 0.120 0.000 1.061 222 N HN 0.447 nan 8.380 nan 0.000 0.466 223 H N 0.468 119.585 119.070 0.077 0.000 2.928 223 H HA 0.317 4.873 4.556 -0.000 0.000 0.285 223 H C -1.468 173.942 175.328 0.136 0.000 1.438 223 H CA -0.793 55.276 56.048 0.034 0.000 1.176 223 H CB 0.719 30.424 29.762 -0.095 0.000 1.864 223 H HN 0.552 nan 8.280 nan 0.000 0.567 224 Y N -0.500 119.706 120.300 -0.157 0.000 2.638 224 Y HA 0.710 5.260 4.550 -0.000 0.000 0.339 224 Y C -1.610 174.143 175.900 -0.246 0.000 1.084 224 Y CA -1.546 56.349 58.100 -0.343 0.000 1.068 224 Y CB 1.418 39.552 38.460 -0.545 0.000 1.294 224 Y HN 0.483 nan 8.280 nan 0.000 0.480 225 L N 2.402 123.570 121.223 -0.092 0.000 2.313 225 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 225 L C -0.047 176.858 176.870 0.057 0.000 1.013 225 L CA -0.998 53.786 54.840 -0.092 0.000 0.816 225 L CB 1.950 43.990 42.059 -0.031 0.000 1.236 225 L HN 0.789 nan 8.230 nan 0.000 0.419 226 S N 2.670 118.374 115.700 0.006 0.000 2.439 226 S HA 0.421 4.891 4.470 -0.000 0.000 0.282 226 S C -0.775 173.826 174.600 0.001 0.000 1.170 226 S CA -0.237 58.010 58.200 0.078 0.000 1.054 226 S CB -0.015 63.231 63.200 0.076 0.000 0.956 226 S HN 0.320 nan 8.310 nan 0.000 0.490 227 Y N 3.238 123.513 120.300 -0.043 0.000 2.361 227 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 227 Y C 0.636 176.552 175.900 0.028 0.000 1.101 227 Y CA -0.429 57.667 58.100 -0.007 0.000 1.137 227 Y CB 1.659 40.108 38.460 -0.019 0.000 1.207 227 Y HN 0.587 nan 8.280 nan 0.000 0.463 228 Q N 1.593 121.515 119.800 0.203 0.000 2.289 228 Q HA 0.533 4.873 4.340 -0.000 0.000 0.270 228 Q C -1.222 174.940 176.000 0.269 0.000 1.038 228 Q CA -0.888 55.019 55.803 0.174 0.000 0.812 228 Q CB 2.650 31.429 28.738 0.068 0.000 1.300 228 Q HN 0.764 nan 8.270 nan 0.000 0.427 229 T N -1.720 112.973 114.554 0.232 0.000 2.916 229 T HA 0.749 5.099 4.350 -0.000 0.000 0.305 229 T C -0.952 173.846 174.700 0.163 0.000 1.119 229 T CA -0.627 61.589 62.100 0.194 0.000 1.008 229 T CB 1.499 70.394 68.868 0.044 0.000 1.129 229 T HN 0.239 nan 8.240 nan 0.000 0.480 230 V N 3.333 123.323 119.914 0.128 0.000 2.588 230 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 230 V C -0.484 175.626 176.094 0.026 0.000 1.042 230 V CA -0.908 61.451 62.300 0.098 0.000 0.877 230 V CB 1.639 33.542 31.823 0.133 0.000 0.996 230 V HN 0.869 nan 8.190 nan 0.000 0.425 231 L N 4.558 125.761 121.223 -0.032 0.000 2.317 231 L HA 0.857 5.196 4.340 -0.000 0.000 0.281 231 L C 0.238 177.108 176.870 -0.001 0.000 1.024 231 L CA -0.100 54.647 54.840 -0.154 0.000 0.810 231 L CB 1.867 43.602 42.059 -0.541 0.000 1.240 231 L HN 0.855 nan 8.230 nan 0.000 0.427 232 S N 1.700 117.482 115.700 0.136 0.000 2.776 232 S HA 0.705 5.175 4.470 -0.000 0.000 0.292 232 S C -1.147 173.605 174.600 0.253 0.000 1.187 232 S CA -1.110 57.252 58.200 0.269 0.000 0.834 232 S CB 2.617 65.905 63.200 0.146 0.000 1.199 232 S HN 0.374 nan 8.310 nan 0.000 0.514 233 K N 0.715 121.209 120.400 0.157 0.000 2.340 233 K HA 0.519 4.839 4.320 -0.000 0.000 0.244 233 K C -1.627 175.109 176.600 0.227 0.000 0.973 233 K CA -0.548 55.831 56.287 0.154 0.000 0.828 233 K CB 1.604 34.099 32.500 -0.008 0.000 1.226 233 K HN 0.804 nan 8.250 nan 0.000 0.437 234 D N 2.617 123.233 120.400 0.361 0.000 2.317 234 D HA 0.177 4.817 4.640 -0.000 0.000 0.234 234 D C -1.576 174.746 176.300 0.037 0.000 1.112 234 D CA -2.119 51.920 54.000 0.065 0.000 0.840 234 D CB 1.362 42.080 40.800 -0.135 0.000 1.078 234 D HN 0.054 nan 8.370 nan 0.000 0.486 235 P HA -0.111 nan 4.420 nan 0.000 0.222 235 P C 0.883 178.181 177.300 -0.004 0.000 1.147 235 P CA 0.664 63.776 63.100 0.021 0.000 0.790 235 P CB 0.413 32.121 31.700 0.014 0.000 0.780 236 N N 0.109 118.789 118.700 -0.033 0.000 2.416 236 N HA -0.099 4.641 4.740 -0.000 0.000 0.177 236 N C 0.456 175.921 175.510 -0.076 0.000 1.036 236 N CA 0.295 53.317 53.050 -0.047 0.000 0.901 236 N CB -0.389 38.068 38.487 -0.050 0.000 0.976 236 N HN 0.008 nan 8.380 nan 0.000 0.444 237 E N 0.570 120.683 120.200 -0.144 0.000 2.180 237 E HA 0.101 4.451 4.350 -0.000 0.000 0.283 237 E C 0.278 176.824 176.600 -0.089 0.000 1.061 237 E CA 0.106 56.368 56.400 -0.230 0.000 0.861 237 E CB 0.631 29.945 29.700 -0.644 0.000 1.056 237 E HN 0.092 nan 8.360 nan 0.000 0.407 238 K N 3.436 123.816 120.400 -0.033 0.000 2.365 238 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 238 K C 0.299 176.943 176.600 0.075 0.000 1.042 238 K CA 0.296 56.600 56.287 0.028 0.000 0.987 238 K CB 0.232 32.741 32.500 0.014 0.000 0.779 238 K HN 0.373 nan 8.250 nan 0.000 0.484 239 R N 1.482 122.029 120.500 0.079 0.000 2.560 239 R HA 0.046 4.386 4.340 -0.000 0.000 0.270 239 R C -0.150 176.313 176.300 0.271 0.000 1.074 239 R CA -0.566 55.615 56.100 0.136 0.000 1.140 239 R CB 0.385 30.750 30.300 0.108 0.000 1.073 239 R HN -0.062 nan 8.270 nan 0.000 0.527 240 D N 2.364 122.926 120.400 0.270 0.000 2.382 240 D HA -0.012 4.628 4.640 -0.000 0.000 0.259 240 D C -0.511 176.108 176.300 0.532 0.000 1.224 240 D CA 0.655 54.874 54.000 0.366 0.000 0.894 240 D CB 0.236 41.223 40.800 0.312 0.000 1.127 240 D HN 0.529 nan 8.370 nan 0.000 0.487 241 H N 1.677 120.842 119.070 0.157 0.000 2.990 241 H HA 0.550 5.105 4.556 -0.001 0.000 0.336 241 H C -1.594 173.194 175.328 -0.900 0.000 1.306 241 H CA -1.157 54.744 56.048 -0.245 0.000 1.118 241 H CB 1.165 30.869 29.762 -0.096 0.000 1.856 241 H HN 0.400 nan 8.280 nan 0.000 0.538 242 M N 2.401 121.467 119.600 -0.890 0.000 2.322 242 M HA 0.416 4.896 4.480 -0.000 0.000 0.286 242 M C -2.071 174.203 176.300 -0.043 0.000 1.111 242 M CA -0.776 54.178 55.300 -0.577 0.000 0.941 242 M CB 2.129 34.237 32.600 -0.820 0.000 1.671 242 M HN 0.371 nan 8.290 nan 0.000 0.470 243 V N 5.159 125.102 119.914 0.049 0.000 2.439 243 V HA 0.544 4.664 4.120 -0.000 0.000 0.282 243 V C -0.802 175.326 176.094 0.058 0.000 1.039 243 V CA -0.669 61.671 62.300 0.066 0.000 0.913 243 V CB 1.402 33.270 31.823 0.075 0.000 0.983 243 V HN 0.760 nan 8.190 nan 0.000 0.460 244 L N 6.302 127.566 121.223 0.069 0.000 2.381 244 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 244 L C -1.277 175.596 176.870 0.005 0.000 0.988 244 L CA -0.244 54.635 54.840 0.065 0.000 0.824 244 L CB 1.627 43.814 42.059 0.214 0.000 1.263 244 L HN 0.471 nan 8.230 nan 0.000 0.410 245 L N 4.814 126.031 121.223 -0.011 0.000 2.343 245 L HA 0.559 4.898 4.340 -0.000 0.000 0.278 245 L C -0.674 176.155 176.870 -0.069 0.000 0.996 245 L CA -0.102 54.694 54.840 -0.072 0.000 0.831 245 L CB 1.554 43.640 42.059 0.044 0.000 1.232 245 L HN 0.747 nan 8.230 nan 0.000 0.413 246 E N 4.283 124.359 120.200 -0.207 0.000 2.183 246 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 246 E C -1.484 174.886 176.600 -0.383 0.000 0.919 246 E CA -0.472 55.854 56.400 -0.123 0.000 0.781 246 E CB 1.965 31.643 29.700 -0.036 0.000 1.140 246 E HN 0.302 nan 8.360 nan 0.000 0.402 247 F N 1.894 121.783 119.950 -0.101 0.000 2.402 247 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 247 F C -0.327 175.308 175.800 -0.274 0.000 1.123 247 F CA -0.951 56.964 58.000 -0.142 0.000 1.021 247 F CB 1.314 40.263 39.000 -0.087 0.000 1.160 247 F HN 0.087 nan 8.300 nan 0.000 0.451 248 V N 2.578 122.365 119.914 -0.211 0.000 2.531 248 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 248 V C -0.440 175.508 176.094 -0.244 0.000 1.034 248 V CA -0.542 61.501 62.300 -0.428 0.000 0.865 248 V CB 2.049 33.451 31.823 -0.701 0.000 0.995 248 V HN 0.786 nan 8.190 nan 0.000 0.424 249 T N 3.516 117.933 114.554 -0.228 0.000 2.881 249 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 249 T C 0.026 174.548 174.700 -0.298 0.000 1.000 249 T CA -0.355 61.624 62.100 -0.201 0.000 0.978 249 T CB 1.807 70.604 68.868 -0.118 0.000 0.997 249 T HN 0.925 nan 8.240 nan 0.000 0.443 250 A N 2.233 124.799 122.820 -0.423 0.000 2.440 250 A HA 0.815 5.135 4.320 -0.000 0.000 0.251 250 A C 0.354 177.677 177.584 -0.434 0.000 1.089 250 A CA -0.237 51.460 52.037 -0.566 0.000 0.779 250 A CB -0.057 18.269 19.000 -1.124 0.000 1.022 250 A HN 1.210 nan 8.150 nan 0.000 0.492 251 A N 0.606 123.070 122.820 -0.593 0.000 2.548 251 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 251 A C 0.769 177.963 177.584 -0.651 0.000 1.204 251 A CA -0.046 51.636 52.037 -0.593 0.000 0.692 251 A CB 0.322 18.960 19.000 -0.603 0.000 1.296 251 A HN 2.593 nan 8.150 nan 0.000 0.433 252 G N -1.344 107.282 108.800 -0.291 0.000 2.232 252 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.226 252 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.226 252 G C 0.079 175.008 174.900 0.049 0.000 0.996 252 G CA 0.225 45.334 45.100 0.014 0.000 0.626 252 G HN 1.055 nan 8.290 nan 0.000 0.509 253 I N 3.461 124.021 120.570 -0.017 0.000 2.377 253 I HA 0.296 4.466 4.170 -0.000 0.000 0.282 253 I C 0.793 176.991 176.117 0.135 0.000 1.091 253 I CA 0.082 61.378 61.300 -0.007 0.000 1.207 253 I CB 0.768 38.661 38.000 -0.179 0.000 1.429 253 I HN 0.254 nan 8.210 nan 0.000 0.491 254 T N 3.871 118.501 114.554 0.126 0.000 2.749 254 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 254 T C 0.119 174.880 174.700 0.103 0.000 0.936 254 T CA -0.533 61.645 62.100 0.131 0.000 1.060 254 T CB 1.570 70.486 68.868 0.080 0.000 0.904 254 T HN 0.310 nan 8.240 nan 0.000 0.500 255 L N 0.000 121.245 121.223 0.036 0.000 2.949 255 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 255 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 255 L CB 0.000 41.869 42.059 -0.316 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502