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 1zgq_1_C DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.533 175.510 0.038 0.000 1.280 6 N CA 0.000 53.070 53.050 0.033 0.000 0.885 6 N CB 0.000 38.497 38.487 0.016 0.000 1.341 7 V N 2.558 122.504 119.914 0.054 0.000 2.599 7 V HA 0.270 4.742 4.120 0.588 0.000 0.245 7 V C 0.584 176.676 176.094 -0.004 0.000 1.046 7 V CA 0.964 63.287 62.300 0.038 0.000 1.065 7 V CB 0.189 32.059 31.823 0.079 0.000 0.703 7 V HN 0.515 nan 8.190 nan 0.000 0.464 8 I N 1.885 122.480 120.570 0.043 0.000 2.297 8 I HA 0.266 4.788 4.170 0.588 0.000 0.291 8 I C 0.288 176.485 176.117 0.134 0.000 1.033 8 I CA -0.133 61.169 61.300 0.002 0.000 1.253 8 I CB 0.973 38.979 38.000 0.009 0.000 1.396 8 I HN 0.140 nan 8.210 nan 0.000 0.476 9 K N 4.056 124.485 120.400 0.048 0.000 2.118 9 K HA 0.124 4.797 4.320 0.588 0.000 0.240 9 K C 0.788 177.537 176.600 0.249 0.000 1.035 9 K CA -0.463 55.893 56.287 0.116 0.000 0.899 9 K CB 0.839 33.371 32.500 0.054 0.000 1.085 9 K HN 0.394 nan 8.250 nan 0.000 0.498 10 E N 0.025 120.359 120.200 0.224 0.000 2.204 10 E HA -0.092 4.611 4.350 0.588 0.000 0.194 10 E C -0.599 176.198 176.600 0.328 0.000 0.989 10 E CA 1.037 57.607 56.400 0.283 0.000 0.824 10 E CB 0.111 29.912 29.700 0.168 0.000 0.756 10 E HN 0.328 nan 8.360 nan 0.000 0.477 11 F N 0.256 120.274 119.950 0.113 0.000 2.518 11 F HA 0.467 5.347 4.527 0.588 0.000 0.323 11 F C -1.203 174.646 175.800 0.081 0.000 1.129 11 F CA -0.937 57.133 58.000 0.115 0.000 0.920 11 F CB 1.102 40.156 39.000 0.090 0.000 1.160 11 F HN -0.279 nan 8.300 nan 0.000 0.440 12 M N 6.074 125.397 119.600 -0.461 0.000 2.457 12 M HA 0.484 5.317 4.480 0.588 0.000 0.300 12 M C -0.719 175.371 176.300 -0.350 0.000 1.141 12 M CA -0.488 54.584 55.300 -0.380 0.000 0.901 12 M CB 2.803 35.240 32.600 -0.272 0.000 1.687 12 M HN 0.637 nan 8.290 nan 0.000 0.449 13 R N 1.537 121.872 120.500 -0.275 0.000 2.720 13 R HA 0.876 5.569 4.340 0.588 0.000 0.272 13 R C -1.116 175.262 176.300 0.129 0.000 0.991 13 R CA -0.515 55.505 56.100 -0.134 0.000 1.010 13 R CB 2.005 32.215 30.300 -0.150 0.000 1.141 13 R HN 0.636 nan 8.270 nan 0.000 0.494 14 F N -1.692 118.258 119.950 -0.000 0.000 2.613 14 F HA 0.607 5.487 4.527 0.587 0.000 0.310 14 F C -1.253 174.523 175.800 -0.040 0.000 1.085 14 F CA -1.210 56.767 58.000 -0.039 0.000 0.945 14 F CB 1.587 40.518 39.000 -0.115 0.000 1.298 14 F HN 0.108 nan 8.300 nan 0.000 0.455 15 K N 2.175 122.700 120.400 0.208 0.000 2.324 15 K HA 0.738 5.411 4.320 0.588 0.000 0.253 15 K C -1.829 174.943 176.600 0.287 0.000 0.932 15 K CA -1.162 55.227 56.287 0.170 0.000 0.799 15 K CB 2.735 35.292 32.500 0.094 0.000 1.154 15 K HN 0.675 nan 8.250 nan 0.000 0.425 16 V N 3.231 123.354 119.914 0.349 0.000 2.789 16 V HA 0.585 5.057 4.120 0.588 0.000 0.311 16 V C -1.528 174.765 176.094 0.332 0.000 1.073 16 V CA -0.718 61.848 62.300 0.444 0.000 0.921 16 V CB 1.957 34.208 31.823 0.714 0.000 1.009 16 V HN 0.790 nan 8.190 nan 0.000 0.426 17 R N 5.968 126.655 120.500 0.311 0.000 2.574 17 R HA 0.631 5.324 4.340 0.588 0.000 0.288 17 R C -1.459 174.989 176.300 0.247 0.000 1.004 17 R CA -0.643 55.605 56.100 0.246 0.000 0.895 17 R CB 1.923 32.319 30.300 0.160 0.000 1.191 17 R HN 0.850 nan 8.270 nan 0.000 0.444 18 M N 3.468 123.233 119.600 0.274 0.000 2.321 18 M HA 0.386 5.219 4.480 0.588 0.000 0.315 18 M C -1.403 174.945 176.300 0.080 0.000 1.052 18 M CA -0.421 54.999 55.300 0.200 0.000 0.936 18 M CB 2.046 34.837 32.600 0.319 0.000 1.639 18 M HN 0.609 nan 8.290 nan 0.000 0.433 19 E N 3.038 123.219 120.200 -0.030 0.000 2.145 19 E HA 0.608 5.310 4.350 0.588 0.000 0.262 19 E C -0.655 175.783 176.600 -0.271 0.000 0.883 19 E CA -0.538 55.782 56.400 -0.134 0.000 0.748 19 E CB 2.120 31.773 29.700 -0.078 0.000 1.140 19 E HN 0.890 nan 8.360 nan 0.000 0.417 20 G N 1.308 109.702 108.800 -0.677 0.000 2.733 20 G HA2 0.682 4.994 3.960 0.588 0.000 0.288 20 G HA3 0.682 4.994 3.960 0.588 0.000 0.288 20 G C -0.961 173.463 174.900 -0.794 0.000 1.373 20 G CA -0.489 44.127 45.100 -0.806 0.000 0.895 20 G HN 0.294 nan 8.290 nan 0.000 0.479 21 T N -0.420 114.028 114.554 -0.178 0.000 3.071 21 T HA 0.527 5.229 4.350 0.588 0.000 0.311 21 T C -1.176 173.697 174.700 0.287 0.000 1.042 21 T CA -0.361 61.805 62.100 0.110 0.000 1.028 21 T CB 1.757 70.650 68.868 0.042 0.000 1.068 21 T HN 0.518 nan 8.240 nan 0.000 0.451 22 V N 3.582 123.668 119.914 0.287 0.000 2.525 22 V HA 0.430 4.902 4.120 0.588 0.000 0.299 22 V C 0.125 176.255 176.094 0.061 0.000 1.034 22 V CA -0.986 61.325 62.300 0.019 0.000 0.863 22 V CB 1.450 32.823 31.823 -0.750 0.000 0.999 22 V HN 0.992 nan 8.190 nan 0.000 0.423 23 N N 3.869 122.639 118.700 0.118 0.000 2.708 23 N HA -0.221 4.872 4.740 0.588 0.000 0.249 23 N C 1.163 176.749 175.510 0.128 0.000 1.097 23 N CA 2.017 55.141 53.050 0.123 0.000 0.710 23 N CB -0.978 37.582 38.487 0.122 0.000 1.032 23 N HN 1.519 nan 8.380 nan 0.000 0.551 24 G N -1.800 107.076 108.800 0.128 0.000 2.217 24 G HA2 -0.361 3.951 3.960 0.588 0.000 0.246 24 G HA3 -0.361 3.951 3.960 0.588 0.000 0.246 24 G C -0.097 174.903 174.900 0.166 0.000 0.990 24 G CA 0.455 45.626 45.100 0.119 0.000 0.627 24 G HN 0.828 nan 8.290 nan 0.000 0.522 25 H N 2.016 121.182 119.070 0.160 0.000 2.800 25 H HA 0.568 5.478 4.556 0.589 0.000 0.291 25 H C 0.317 175.847 175.328 0.336 0.000 1.076 25 H CA -0.056 56.136 56.048 0.240 0.000 1.452 25 H CB 0.389 30.332 29.762 0.302 0.000 1.461 25 H HN 0.437 nan 8.280 nan 0.000 0.488 26 E N 5.622 125.802 120.200 -0.033 0.000 2.283 26 E HA 0.268 4.970 4.350 0.588 0.000 0.278 26 E C -0.882 175.799 176.600 0.135 0.000 1.027 26 E CA -0.489 55.920 56.400 0.014 0.000 0.843 26 E CB 1.173 30.838 29.700 -0.059 0.000 1.062 26 E HN 0.505 nan 8.360 nan 0.000 0.401 27 F N -0.768 119.246 119.950 0.107 0.000 2.662 27 F HA 0.612 5.492 4.527 0.588 0.000 0.312 27 F C -0.887 174.997 175.800 0.140 0.000 1.113 27 F CA -1.125 56.973 58.000 0.162 0.000 0.951 27 F CB 1.544 40.727 39.000 0.305 0.000 1.344 27 F HN 0.188 nan 8.300 nan 0.000 0.462 28 E N 1.908 122.276 120.200 0.280 0.000 2.292 28 E HA 0.667 5.370 4.350 0.588 0.000 0.272 28 E C -1.520 175.266 176.600 0.310 0.000 0.881 28 E CA -0.709 55.805 56.400 0.190 0.000 0.754 28 E CB 3.191 32.959 29.700 0.114 0.000 1.201 28 E HN 0.617 nan 8.360 nan 0.000 0.425 29 I N 1.942 122.703 120.570 0.319 0.000 2.545 29 I HA 0.338 4.860 4.170 0.588 0.000 0.292 29 I C -0.519 175.749 176.117 0.252 0.000 1.040 29 I CA -0.578 60.923 61.300 0.335 0.000 1.068 29 I CB 2.072 40.366 38.000 0.490 0.000 1.251 29 I HN 0.365 nan 8.210 nan 0.000 0.424 30 E N 3.314 123.620 120.200 0.176 0.000 2.248 30 E HA 0.729 5.431 4.350 0.588 0.000 0.267 30 E C -0.639 176.012 176.600 0.085 0.000 0.877 30 E CA -0.728 55.755 56.400 0.137 0.000 0.759 30 E CB 2.870 32.632 29.700 0.104 0.000 1.182 30 E HN 0.795 nan 8.360 nan 0.000 0.418 31 G N 1.485 110.341 108.800 0.093 0.000 2.695 31 G HA2 0.481 4.793 3.960 0.588 0.000 0.290 31 G HA3 0.481 4.793 3.960 0.588 0.000 0.290 31 G C -1.494 173.427 174.900 0.034 0.000 1.410 31 G CA -0.450 44.672 45.100 0.036 0.000 0.844 31 G HN 0.417 nan 8.290 nan 0.000 0.478 32 E N -0.881 119.281 120.200 -0.064 0.000 2.275 32 E HA 0.626 5.328 4.350 0.588 0.000 0.270 32 E C -0.223 176.143 176.600 -0.391 0.000 0.882 32 E CA -0.734 55.566 56.400 -0.167 0.000 0.758 32 E CB 2.129 31.767 29.700 -0.102 0.000 1.195 32 E HN 0.832 nan 8.360 nan 0.000 0.419 33 G N 2.379 110.653 108.800 -0.876 0.000 2.733 33 G HA2 0.680 4.992 3.960 0.588 0.000 0.288 33 G HA3 0.680 4.992 3.960 0.588 0.000 0.288 33 G C -1.337 172.996 174.900 -0.945 0.000 1.373 33 G CA -0.680 43.658 45.100 -1.270 0.000 0.895 33 G HN 0.587 nan 8.290 nan 0.000 0.479 34 E N -1.753 118.124 120.200 -0.538 0.000 2.423 34 E HA 0.720 5.423 4.350 0.588 0.000 0.280 34 E C -0.407 176.158 176.600 -0.059 0.000 1.030 34 E CA -0.890 55.373 56.400 -0.229 0.000 0.812 34 E CB 1.821 31.467 29.700 -0.091 0.000 1.313 34 E HN 1.545 nan 8.360 nan 0.000 0.456 35 G N 0.373 109.174 108.800 0.001 0.000 2.320 35 G HA2 0.347 4.660 3.960 0.588 0.000 0.296 35 G HA3 0.347 4.660 3.960 0.588 0.000 0.296 35 G C -1.628 173.466 174.900 0.323 0.000 1.306 35 G CA -1.132 44.087 45.100 0.199 0.000 0.836 35 G HN 0.366 nan 8.290 nan 0.000 0.517 36 R N 0.971 121.593 120.500 0.205 0.000 2.272 36 R HA 0.326 5.018 4.340 0.588 0.000 0.323 36 R C -1.996 174.351 176.300 0.079 0.000 1.002 36 R CA -1.588 54.589 56.100 0.129 0.000 0.900 36 R CB 2.302 32.608 30.300 0.010 0.000 1.151 36 R HN 0.188 nan 8.270 nan 0.000 0.507 37 P HA -0.183 nan 4.420 nan 0.000 0.216 37 P C 0.247 177.315 177.300 -0.387 0.000 1.150 37 P CA 1.465 64.352 63.100 -0.355 0.000 0.843 37 P CB 0.135 31.434 31.700 -0.669 0.000 0.787 38 Y N -1.212 119.087 120.300 -0.003 0.000 2.482 38 Y HA 0.104 5.007 4.550 0.589 0.000 0.270 38 Y C 1.956 177.870 175.900 0.023 0.000 1.152 38 Y CA 0.452 58.562 58.100 0.015 0.000 1.292 38 Y CB -0.338 38.135 38.460 0.021 0.000 1.070 38 Y HN 0.041 nan 8.280 nan 0.000 0.528 39 E N -0.703 119.552 120.200 0.093 0.000 2.476 39 E HA 0.176 4.878 4.350 0.588 0.000 0.199 39 E C 1.160 177.797 176.600 0.062 0.000 1.021 39 E CA 0.417 56.861 56.400 0.074 0.000 0.907 39 E CB 0.479 30.211 29.700 0.054 0.000 0.974 39 E HN 0.424 nan 8.360 nan 0.000 0.489 40 G N 2.765 111.568 108.800 0.005 0.000 2.212 40 G HA2 -0.246 4.067 3.960 0.588 0.000 0.255 40 G HA3 -0.246 4.067 3.960 0.588 0.000 0.255 40 G C -0.355 174.599 174.900 0.090 0.000 1.062 40 G CA 0.859 45.983 45.100 0.040 0.000 0.815 40 G HN 0.527 nan 8.290 nan 0.000 0.497 41 H N -2.152 116.972 119.070 0.090 0.000 3.038 41 H HA 0.697 5.605 4.556 0.587 0.000 0.362 41 H C -0.672 174.659 175.328 0.004 0.000 1.167 41 H CA -0.749 55.287 56.048 -0.020 0.000 1.197 41 H CB 0.655 30.441 29.762 0.040 0.000 1.840 41 H HN 0.534 nan 8.280 nan 0.000 0.540 42 N N 0.325 119.012 118.700 -0.022 0.000 2.494 42 N HA 0.632 5.725 4.740 0.588 0.000 0.270 42 N C -1.475 174.053 175.510 0.030 0.000 1.285 42 N CA -0.857 52.159 53.050 -0.056 0.000 0.812 42 N CB 2.840 41.054 38.487 -0.455 0.000 1.557 42 N HN 0.865 nan 8.380 nan 0.000 0.487 43 T N -2.102 112.513 114.554 0.103 0.000 2.916 43 T HA 0.751 5.453 4.350 0.588 0.000 0.292 43 T C -1.082 173.644 174.700 0.044 0.000 1.055 43 T CA -0.847 61.340 62.100 0.145 0.000 1.009 43 T CB 1.696 70.676 68.868 0.188 0.000 1.118 43 T HN 0.599 nan 8.240 nan 0.000 0.497 44 V N 0.545 120.504 119.914 0.075 0.000 2.891 44 V HA 0.676 5.149 4.120 0.588 0.000 0.304 44 V C -1.576 174.523 176.094 0.009 0.000 1.171 44 V CA -0.860 61.441 62.300 0.002 0.000 0.943 44 V CB 2.134 34.083 31.823 0.210 0.000 1.037 44 V HN 1.151 nan 8.190 nan 0.000 0.427 45 K N 6.435 126.801 120.400 -0.057 0.000 2.307 45 K HA 0.690 5.362 4.320 0.588 0.000 0.263 45 K C -1.624 174.930 176.600 -0.076 0.000 0.973 45 K CA -0.681 55.571 56.287 -0.058 0.000 0.846 45 K CB 1.223 33.687 32.500 -0.061 0.000 1.100 45 K HN 0.536 nan 8.250 nan 0.000 0.438 46 L N 3.489 124.653 121.223 -0.099 0.000 2.334 46 L HA 0.537 5.230 4.340 0.588 0.000 0.273 46 L C -0.468 176.356 176.870 -0.077 0.000 1.013 46 L CA -0.657 54.121 54.840 -0.104 0.000 0.816 46 L CB 1.450 43.435 42.059 -0.122 0.000 1.278 46 L HN 0.680 nan 8.230 nan 0.000 0.431 47 K N 1.330 121.727 120.400 -0.004 0.000 2.471 47 K HA 0.499 5.172 4.320 0.588 0.000 0.252 47 K C -1.093 175.568 176.600 0.103 0.000 0.938 47 K CA -0.683 55.614 56.287 0.017 0.000 0.796 47 K CB 2.744 35.252 32.500 0.013 0.000 1.161 47 K HN 0.221 nan 8.250 nan 0.000 0.425 48 V N 3.517 123.503 119.914 0.121 0.000 2.387 48 V HA -0.016 4.457 4.120 0.588 0.000 0.260 48 V C 1.408 177.590 176.094 0.147 0.000 1.054 48 V CA 0.185 62.603 62.300 0.198 0.000 0.967 48 V CB 0.333 32.277 31.823 0.203 0.000 1.036 48 V HN 0.985 nan 8.190 nan 0.000 0.481 49 T N 1.472 116.121 114.554 0.158 0.000 3.054 49 T HA 0.132 4.835 4.350 0.588 0.000 0.259 49 T C 0.561 175.332 174.700 0.119 0.000 1.092 49 T CA 0.308 62.479 62.100 0.118 0.000 1.121 49 T CB 0.367 69.299 68.868 0.106 0.000 0.912 49 T HN 0.489 nan 8.240 nan 0.000 0.489 50 K N -0.583 119.913 120.400 0.159 0.000 2.542 50 K HA 0.482 5.155 4.320 0.588 0.000 0.259 50 K C 0.176 176.908 176.600 0.219 0.000 0.932 50 K CA -0.105 56.270 56.287 0.148 0.000 0.820 50 K CB 1.412 33.979 32.500 0.111 0.000 1.345 50 K HN 0.170 nan 8.250 nan 0.000 0.432 51 G N 1.272 110.188 108.800 0.193 0.000 2.136 51 G HA2 -0.201 4.112 3.960 0.588 0.000 0.242 51 G HA3 -0.201 4.112 3.960 0.588 0.000 0.242 51 G C 0.199 175.318 174.900 0.365 0.000 0.989 51 G CA -0.024 45.246 45.100 0.285 0.000 0.682 51 G HN 0.836 nan 8.290 nan 0.000 0.522 52 G N 0.439 109.367 108.800 0.212 0.000 2.395 52 G HA2 0.702 5.015 3.960 0.588 0.000 0.283 52 G HA3 0.702 5.015 3.960 0.588 0.000 0.283 52 G C -1.185 173.771 174.900 0.094 0.000 1.178 52 G CA -0.439 44.741 45.100 0.133 0.000 0.837 52 G HN 0.349 nan 8.290 nan 0.000 0.518 53 P HA 0.319 nan 4.420 nan 0.000 0.282 53 P C -0.210 177.016 177.300 -0.123 0.000 1.249 53 P CA -0.574 62.513 63.100 -0.022 0.000 0.806 53 P CB 1.562 33.244 31.700 -0.029 0.000 0.984 54 L N 4.144 125.211 121.223 -0.260 0.000 2.455 54 L HA 0.129 4.821 4.340 0.588 0.000 0.272 54 L C -1.077 175.424 176.870 -0.614 0.000 1.174 54 L CA -1.272 53.196 54.840 -0.620 0.000 0.869 54 L CB 0.175 41.602 42.059 -1.053 0.000 1.130 54 L HN 0.313 nan 8.230 nan 0.000 0.474 55 P HA 0.051 nan 4.420 nan 0.000 0.256 55 P C -0.659 176.536 177.300 -0.175 0.000 1.384 55 P CA 0.260 63.181 63.100 -0.298 0.000 0.879 55 P CB -0.179 31.388 31.700 -0.221 0.000 1.403 56 F N -2.381 117.394 119.950 -0.291 0.000 2.664 56 F HA 0.801 5.678 4.527 0.584 0.000 0.317 56 F C -0.658 174.961 175.800 -0.301 0.000 1.108 56 F CA -2.262 55.556 58.000 -0.302 0.000 0.957 56 F CB 0.416 39.205 39.000 -0.350 0.000 1.365 56 F HN -0.215 nan 8.300 nan 0.000 0.475 57 A N 2.515 125.272 122.820 -0.105 0.000 2.522 57 A HA 0.032 4.704 4.320 0.588 0.000 0.256 57 A C 0.755 178.273 177.584 -0.109 0.000 1.086 57 A CA -0.217 51.715 52.037 -0.175 0.000 0.763 57 A CB -0.409 18.512 19.000 -0.131 0.000 1.024 57 A HN 1.060 nan 8.150 nan 0.000 0.502 58 W N 2.897 123.971 121.300 -0.376 0.000 2.342 58 W HA -0.178 4.833 4.660 0.585 0.000 0.297 58 W C 0.467 177.021 176.519 0.059 0.000 1.213 58 W CA 2.034 59.259 57.345 -0.199 0.000 1.251 58 W CB -0.134 29.191 29.460 -0.224 0.000 1.136 58 W HN 0.849 nan 8.180 nan 0.000 0.526 59 D N 1.218 121.663 120.400 0.074 0.000 2.203 59 D HA -0.261 4.732 4.640 0.588 0.000 0.199 59 D C 1.979 178.484 176.300 0.342 0.000 0.997 59 D CA 2.333 56.415 54.000 0.137 0.000 0.863 59 D CB -0.700 40.010 40.800 -0.150 0.000 0.928 59 D HN 0.518 nan 8.370 nan 0.000 0.458 60 I N -2.341 118.390 120.570 0.267 0.000 2.830 60 I HA -0.109 4.413 4.170 0.588 0.000 0.263 60 I C 1.872 178.214 176.117 0.376 0.000 1.230 60 I CA 0.862 62.479 61.300 0.530 0.000 1.480 60 I CB -0.224 38.043 38.000 0.445 0.000 1.095 60 I HN -0.093 nan 8.210 nan 0.000 0.455 61 L N 1.115 122.309 121.223 -0.047 0.000 2.354 61 L HA 0.027 4.720 4.340 0.588 0.000 0.212 61 L C 2.887 179.637 176.870 -0.200 0.000 1.091 61 L CA 0.861 55.481 54.840 -0.366 0.000 0.828 61 L CB -0.491 41.132 42.059 -0.728 0.000 0.973 61 L HN 0.386 nan 8.230 nan 0.000 0.461 62 S N 0.982 116.714 115.700 0.054 0.000 2.374 62 S HA -0.110 4.713 4.470 0.588 0.000 0.227 62 S C -0.823 173.967 174.600 0.316 0.000 1.037 62 S CA 1.049 59.489 58.200 0.401 0.000 1.024 62 S CB -1.813 61.744 63.200 0.596 0.000 0.861 62 S HN 0.244 nan 8.310 nan 0.000 0.456 63 P HA 0.222 nan 4.420 nan 0.000 0.255 63 P C 0.398 177.716 177.300 0.030 0.000 1.357 63 P CA 0.245 63.375 63.100 0.051 0.000 0.839 63 P CB 0.179 31.856 31.700 -0.037 0.000 1.356 64 Q N -1.558 118.207 119.800 -0.058 0.000 2.247 64 Q HA 0.233 4.926 4.340 0.588 0.000 0.211 64 Q C 0.404 176.332 176.000 -0.120 0.000 0.861 64 Q CA 0.210 56.001 55.803 -0.021 0.000 0.949 64 Q CB 0.084 28.760 28.738 -0.103 0.000 1.115 64 Q HN 0.322 nan 8.270 nan 0.000 0.507 70 K N 0.779 121.144 120.400 -0.059 0.000 2.555 70 K HA 0.134 4.806 4.320 0.588 0.000 0.193 70 K C 1.622 178.163 176.600 -0.099 0.000 1.032 70 K CA 0.455 56.679 56.287 -0.104 0.000 1.004 70 K CB -0.303 32.031 32.500 -0.276 0.000 0.804 70 K HN 0.460 nan 8.250 nan 0.000 0.496 71 V N 0.150 120.050 119.914 -0.025 0.000 3.041 71 V HA -0.139 4.334 4.120 0.588 0.000 0.260 71 V C 0.848 176.769 176.094 -0.288 0.000 1.105 71 V CA 1.004 63.187 62.300 -0.195 0.000 1.125 71 V CB -0.395 31.229 31.823 -0.332 0.000 0.730 71 V HN 0.208 nan 8.190 nan 0.000 0.479 72 Y N -0.448 119.764 120.300 -0.147 0.000 2.471 72 Y HA 0.275 5.178 4.550 0.588 0.000 0.286 72 Y C 0.986 176.817 175.900 -0.116 0.000 1.188 72 Y CA -0.117 57.911 58.100 -0.120 0.000 1.286 72 Y CB -0.040 38.383 38.460 -0.062 0.000 1.072 72 Y HN 0.027 nan 8.280 nan 0.000 0.517 73 V N 2.005 121.919 119.914 0.001 0.000 2.470 73 V HA -0.017 4.456 4.120 0.588 0.000 0.276 73 V C 0.412 176.487 176.094 -0.031 0.000 1.040 73 V CA -0.974 61.297 62.300 -0.048 0.000 1.008 73 V CB 0.853 32.612 31.823 -0.107 0.000 0.990 73 V HN 0.125 nan 8.190 nan 0.000 0.477 74 K N 4.390 124.751 120.400 -0.065 0.000 2.383 74 K HA 0.197 4.870 4.320 0.588 0.000 0.286 74 K C -0.686 175.851 176.600 -0.106 0.000 1.051 74 K CA -0.172 56.103 56.287 -0.021 0.000 0.974 74 K CB 0.126 32.635 32.500 0.014 0.000 0.968 74 K HN 0.780 nan 8.250 nan 0.000 0.475 75 H N 3.674 122.729 119.070 -0.026 0.000 2.495 75 H HA 0.337 5.246 4.556 0.589 0.000 0.348 75 H C -2.134 173.176 175.328 -0.030 0.000 1.113 75 H CA -1.545 54.471 56.048 -0.054 0.000 1.195 75 H CB 1.503 31.201 29.762 -0.108 0.000 1.521 75 H HN 0.589 nan 8.280 nan 0.000 0.509 76 P HA 0.116 nan 4.420 nan 0.000 0.274 76 P C 0.258 177.587 177.300 0.049 0.000 1.256 76 P CA -0.273 62.855 63.100 0.047 0.000 0.795 76 P CB 0.803 32.517 31.700 0.023 0.000 1.038 77 A N 1.434 124.286 122.820 0.052 0.000 1.972 77 A HA -0.183 4.490 4.320 0.588 0.000 0.219 77 A C 1.534 179.136 177.584 0.030 0.000 1.169 77 A CA 1.986 54.048 52.037 0.042 0.000 0.635 77 A CB -1.182 17.843 19.000 0.042 0.000 0.810 77 A HN 0.700 nan 8.150 nan 0.000 0.446 78 D N -0.648 119.782 120.400 0.050 0.000 2.349 78 D HA 0.053 5.046 4.640 0.588 0.000 0.224 78 D C 0.376 176.691 176.300 0.024 0.000 1.029 78 D CA 0.182 54.222 54.000 0.067 0.000 0.879 78 D CB -0.266 40.619 40.800 0.141 0.000 0.906 78 D HN 0.453 nan 8.370 nan 0.000 0.528 79 I N 1.378 121.909 120.570 -0.065 0.000 2.354 79 I HA 0.244 4.766 4.170 0.588 0.000 0.286 79 I C -2.441 173.545 176.117 -0.217 0.000 1.007 79 I CA -2.352 58.823 61.300 -0.208 0.000 1.167 79 I CB 1.804 39.560 38.000 -0.406 0.000 1.320 79 I HN -0.416 nan 8.210 nan 0.000 0.458 80 P HA -0.063 nan 4.420 nan 0.000 0.263 80 P C -0.475 176.615 177.300 -0.350 0.000 1.195 80 P CA 0.062 63.046 63.100 -0.193 0.000 0.762 80 P CB 0.403 32.034 31.700 -0.115 0.000 0.799 81 D N 2.952 123.125 120.400 -0.378 0.000 2.558 81 D HA -0.013 4.980 4.640 0.588 0.000 0.221 81 D C 0.948 177.062 176.300 -0.312 0.000 1.143 81 D CA -0.340 53.296 54.000 -0.607 0.000 1.010 81 D CB -0.315 40.200 40.800 -0.475 0.000 1.068 81 D HN 0.328 nan 8.370 nan 0.000 0.511 82 Y N 3.325 123.390 120.300 -0.392 0.000 2.102 82 Y HA -0.306 4.596 4.550 0.588 0.000 0.280 82 Y C 1.788 177.508 175.900 -0.300 0.000 1.178 82 Y CA 1.951 59.883 58.100 -0.280 0.000 1.146 82 Y CB 0.227 38.536 38.460 -0.251 0.000 0.968 82 Y HN 0.192 nan 8.280 nan 0.000 0.504 83 K N -0.192 119.978 120.400 -0.383 0.000 2.097 83 K HA -0.145 4.528 4.320 0.588 0.000 0.205 83 K C 2.133 178.621 176.600 -0.186 0.000 1.050 83 K CA 1.565 57.493 56.287 -0.598 0.000 0.938 83 K CB -0.104 31.885 32.500 -0.852 0.000 0.718 83 K HN 0.302 nan 8.250 nan 0.000 0.442 84 K N 0.636 120.958 120.400 -0.130 0.000 2.116 84 K HA 0.006 4.679 4.320 0.588 0.000 0.203 84 K C 1.964 178.626 176.600 0.102 0.000 1.052 84 K CA 0.733 57.039 56.287 0.031 0.000 0.952 84 K CB 0.038 32.483 32.500 -0.092 0.000 0.729 84 K HN 0.068 nan 8.250 nan 0.000 0.446 85 L N 1.311 122.511 121.223 -0.039 0.000 2.275 85 L HA -0.143 4.550 4.340 0.588 0.000 0.215 85 L C 2.388 179.212 176.870 -0.077 0.000 1.119 85 L CA 1.000 55.814 54.840 -0.043 0.000 0.790 85 L CB -0.441 41.569 42.059 -0.083 0.000 0.919 85 L HN 0.238 nan 8.230 nan 0.000 0.443 86 S N -0.809 114.787 115.700 -0.174 0.000 2.453 86 S HA -0.040 4.782 4.470 0.588 0.000 0.231 86 S C 0.687 175.137 174.600 -0.250 0.000 1.005 86 S CA -0.005 58.025 58.200 -0.283 0.000 0.949 86 S CB -0.450 62.483 63.200 -0.446 0.000 0.774 86 S HN 0.117 nan 8.310 nan 0.000 0.510 87 F N 2.936 122.898 119.950 0.021 0.000 2.380 87 F HA 0.354 5.233 4.527 0.587 0.000 0.325 87 F C -0.734 175.095 175.800 0.049 0.000 1.136 87 F CA -2.044 56.004 58.000 0.081 0.000 1.171 87 F CB 0.464 39.559 39.000 0.159 0.000 1.230 87 F HN -0.063 nan 8.300 nan 0.000 0.554 88 P HA -0.153 nan 4.420 nan 0.000 0.222 88 P C 0.730 178.137 177.300 0.177 0.000 1.147 88 P CA 1.363 64.635 63.100 0.287 0.000 0.790 88 P CB 0.254 32.051 31.700 0.161 0.000 0.780 89 E N 0.212 120.414 120.200 0.003 0.000 2.051 89 E HA 0.110 4.813 4.350 0.588 0.000 0.192 89 E C 1.445 177.897 176.600 -0.246 0.000 0.991 89 E CA 1.502 57.852 56.400 -0.084 0.000 0.799 89 E CB -0.827 28.817 29.700 -0.092 0.000 0.748 89 E HN 0.388 nan 8.360 nan 0.000 0.449 90 G N -0.774 107.648 108.800 -0.629 0.000 2.582 90 G HA2 -0.032 4.281 3.960 0.588 0.000 0.222 90 G HA3 -0.032 4.281 3.960 0.588 0.000 0.222 90 G C -0.616 174.002 174.900 -0.469 0.000 1.311 90 G CA -0.502 43.935 45.100 -1.105 0.000 0.915 90 G HN 0.394 nan 8.290 nan 0.000 0.528 91 F N -1.672 117.997 119.950 -0.469 0.000 2.664 91 F HA 0.919 5.798 4.527 0.586 0.000 0.317 91 F C -0.529 175.244 175.800 -0.044 0.000 1.108 91 F CA -1.415 56.462 58.000 -0.206 0.000 0.957 91 F CB 1.619 40.522 39.000 -0.161 0.000 1.365 91 F HN 0.576 nan 8.300 nan 0.000 0.475 92 K N 2.106 122.548 120.400 0.069 0.000 2.259 92 K HA 0.395 5.068 4.320 0.588 0.000 0.252 92 K C -1.657 175.074 176.600 0.219 0.000 0.936 92 K CA -0.755 55.503 56.287 -0.048 0.000 0.810 92 K CB 2.238 34.707 32.500 -0.052 0.000 1.143 92 K HN 0.810 nan 8.250 nan 0.000 0.427 93 W N 2.064 123.355 121.300 -0.015 0.000 2.844 93 W HA 0.561 5.575 4.660 0.589 0.000 0.340 93 W C -1.041 175.414 176.519 -0.106 0.000 1.093 93 W CA -0.650 56.704 57.345 0.014 0.000 1.212 93 W CB 0.959 30.514 29.460 0.158 0.000 1.422 93 W HN 0.511 nan 8.180 nan 0.000 0.515 94 E N 2.016 122.303 120.200 0.145 0.000 2.312 94 E HA 0.628 5.330 4.350 0.588 0.000 0.267 94 E C -1.274 175.376 176.600 0.084 0.000 0.894 94 E CA -1.175 55.223 56.400 -0.002 0.000 0.773 94 E CB 3.632 33.285 29.700 -0.078 0.000 1.241 94 E HN 0.444 nan 8.360 nan 0.000 0.432 95 R N 0.993 121.501 120.500 0.012 0.000 2.643 95 R HA 0.485 5.178 4.340 0.588 0.000 0.269 95 R C -2.026 174.183 176.300 -0.153 0.000 1.037 95 R CA -0.517 55.554 56.100 -0.048 0.000 0.894 95 R CB 1.715 32.058 30.300 0.072 0.000 1.238 95 R HN 0.312 nan 8.270 nan 0.000 0.459 96 V N 4.250 124.046 119.914 -0.197 0.000 2.540 96 V HA 0.524 4.996 4.120 0.588 0.000 0.302 96 V C -0.323 175.595 176.094 -0.293 0.000 1.035 96 V CA -0.680 61.496 62.300 -0.206 0.000 0.873 96 V CB 1.785 33.521 31.823 -0.145 0.000 0.992 96 V HN 0.743 nan 8.190 nan 0.000 0.428 97 M N 4.681 124.100 119.600 -0.300 0.000 2.078 97 M HA 0.483 5.316 4.480 0.588 0.000 0.320 97 M C -0.668 175.527 176.300 -0.175 0.000 0.969 97 M CA -0.285 54.776 55.300 -0.400 0.000 0.929 97 M CB 1.419 33.722 32.600 -0.493 0.000 1.504 97 M HN 0.530 nan 8.290 nan 0.000 0.419 98 N N 3.642 122.233 118.700 -0.181 0.000 2.485 98 N HA 0.376 5.469 4.740 0.588 0.000 0.243 98 N C -1.372 174.094 175.510 -0.073 0.000 0.987 98 N CA -0.073 52.948 53.050 -0.049 0.000 0.940 98 N CB 0.834 39.298 38.487 -0.039 0.000 1.122 98 N HN 0.381 nan 8.380 nan 0.000 0.509 99 F N 0.870 120.800 119.950 -0.034 0.000 2.375 99 F HA 0.124 5.001 4.527 0.582 0.000 0.333 99 F C 2.115 177.902 175.800 -0.021 0.000 1.104 99 F CA -0.807 57.167 58.000 -0.044 0.000 1.149 99 F CB 0.981 40.024 39.000 0.070 0.000 1.190 99 F HN 0.474 nan 8.300 nan 0.000 0.533 100 E N 0.013 120.291 120.200 0.130 0.000 2.265 100 E HA -0.218 4.484 4.350 0.588 0.000 0.196 100 E C 0.515 177.232 176.600 0.196 0.000 0.996 100 E CA 1.537 58.021 56.400 0.140 0.000 0.832 100 E CB -0.378 29.391 29.700 0.115 0.000 0.756 100 E HN 0.685 nan 8.360 nan 0.000 0.491 101 D N -0.666 119.916 120.400 0.303 0.000 2.342 101 D HA 0.138 5.131 4.640 0.588 0.000 0.221 101 D C 1.271 177.642 176.300 0.119 0.000 1.101 101 D CA 0.375 54.513 54.000 0.230 0.000 0.837 101 D CB 0.627 41.601 40.800 0.291 0.000 0.938 101 D HN 0.339 nan 8.370 nan 0.000 0.508 102 G N -0.682 108.168 108.800 0.083 0.000 2.238 102 G HA2 -0.153 4.160 3.960 0.588 0.000 0.217 102 G HA3 -0.153 4.160 3.960 0.588 0.000 0.217 102 G C 0.719 175.531 174.900 -0.146 0.000 0.996 102 G CA -0.170 44.919 45.100 -0.017 0.000 0.632 102 G HN 0.747 nan 8.290 nan 0.000 0.503 103 G N -0.119 108.519 108.800 -0.270 0.000 2.380 103 G HA2 0.559 4.872 3.960 0.588 0.000 0.242 103 G HA3 0.559 4.872 3.960 0.588 0.000 0.242 103 G C -0.219 174.406 174.900 -0.458 0.000 1.298 103 G CA 0.751 45.293 45.100 -0.930 0.000 0.878 103 G HN 1.150 nan 8.290 nan 0.000 0.542 104 V N 2.345 121.953 119.914 -0.510 0.000 2.709 104 V HA 0.546 5.019 4.120 0.588 0.000 0.308 104 V C -0.357 175.644 176.094 -0.155 0.000 1.062 104 V CA -0.714 61.494 62.300 -0.153 0.000 0.901 104 V CB 2.064 33.804 31.823 -0.138 0.000 1.003 104 V HN 0.593 nan 8.190 nan 0.000 0.425 105 V N 2.872 122.757 119.914 -0.049 0.000 2.709 105 V HA 0.715 5.188 4.120 0.588 0.000 0.308 105 V C -0.068 175.853 176.094 -0.287 0.000 1.062 105 V CA -0.445 61.725 62.300 -0.217 0.000 0.901 105 V CB 2.507 34.181 31.823 -0.249 0.000 1.003 105 V HN 1.047 nan 8.190 nan 0.000 0.425 106 T N 1.541 115.890 114.554 -0.341 0.000 2.829 106 T HA 0.858 5.560 4.350 0.588 0.000 0.280 106 T C -0.835 173.663 174.700 -0.337 0.000 0.999 106 T CA -0.706 61.228 62.100 -0.277 0.000 0.983 106 T CB 1.716 70.467 68.868 -0.195 0.000 0.968 106 T HN 0.369 nan 8.240 nan 0.000 0.446 107 V N 1.925 121.681 119.914 -0.263 0.000 2.735 107 V HA 0.825 5.297 4.120 0.588 0.000 0.310 107 V C 0.084 176.001 176.094 -0.295 0.000 1.061 107 V CA -0.773 61.380 62.300 -0.245 0.000 0.913 107 V CB 1.993 33.749 31.823 -0.111 0.000 1.005 107 V HN 1.142 nan 8.190 nan 0.000 0.428 108 T N 3.390 117.723 114.554 -0.369 0.000 2.916 108 T HA 0.551 5.254 4.350 0.588 0.000 0.298 108 T C -1.266 173.086 174.700 -0.581 0.000 1.031 108 T CA -0.337 61.511 62.100 -0.420 0.000 0.993 108 T CB 1.616 70.331 68.868 -0.255 0.000 1.045 108 T HN 0.776 nan 8.240 nan 0.000 0.454 109 Q N 2.857 122.190 119.800 -0.779 0.000 2.416 109 Q HA 0.353 5.046 4.340 0.588 0.000 0.281 109 Q C -2.094 173.567 176.000 -0.565 0.000 1.067 109 Q CA -0.613 54.701 55.803 -0.815 0.000 0.809 109 Q CB 2.574 30.367 28.738 -1.574 0.000 1.418 109 Q HN 0.810 nan 8.270 nan 0.000 0.411 110 D N 1.000 121.181 120.400 -0.365 0.000 2.629 110 D HA 0.418 5.411 4.640 0.588 0.000 0.250 110 D C -1.389 174.810 176.300 -0.169 0.000 1.126 110 D CA -0.150 53.703 54.000 -0.245 0.000 0.852 110 D CB 1.732 42.450 40.800 -0.137 0.000 1.335 110 D HN 0.362 nan 8.370 nan 0.000 0.518 111 S N 1.624 117.172 115.700 -0.252 0.000 2.498 111 S HA 0.516 5.339 4.470 0.588 0.000 0.317 111 S C -0.286 174.339 174.600 0.041 0.000 1.090 111 S CA -0.670 57.496 58.200 -0.056 0.000 1.089 111 S CB 1.386 64.312 63.200 -0.457 0.000 0.997 111 S HN 0.559 nan 8.310 nan 0.000 0.470 112 S N 2.515 118.366 115.700 0.253 0.000 2.740 112 S HA 0.846 5.669 4.470 0.588 0.000 0.300 112 S C -1.301 173.615 174.600 0.527 0.000 1.147 112 S CA -0.915 57.461 58.200 0.294 0.000 0.871 112 S CB 1.250 64.536 63.200 0.142 0.000 1.173 112 S HN 0.450 nan 8.310 nan 0.000 0.510 113 L N 0.903 122.391 121.223 0.442 0.000 2.372 113 L HA 0.570 5.263 4.340 0.588 0.000 0.273 113 L C -1.292 175.672 176.870 0.157 0.000 0.989 113 L CA -0.101 54.940 54.840 0.335 0.000 0.841 113 L CB 1.385 43.688 42.059 0.406 0.000 1.225 113 L HN 0.866 nan 8.230 nan 0.000 0.414 114 Q N 4.192 124.044 119.800 0.087 0.000 2.320 114 Q HA 0.413 5.106 4.340 0.588 0.000 0.268 114 Q C -0.991 175.015 176.000 0.011 0.000 1.023 114 Q CA -0.610 55.223 55.803 0.050 0.000 0.744 114 Q CB 1.594 30.364 28.738 0.054 0.000 1.246 114 Q HN 0.644 nan 8.270 nan 0.000 0.462 115 D N 2.283 122.685 120.400 0.004 0.000 2.689 115 D HA -0.217 4.775 4.640 0.588 0.000 0.237 115 D C 0.759 177.035 176.300 -0.041 0.000 1.148 115 D CA 1.566 55.559 54.000 -0.011 0.000 0.656 115 D CB -1.075 39.724 40.800 -0.001 0.000 1.050 115 D HN 1.122 nan 8.370 nan 0.000 0.426 116 G N -1.172 107.583 108.800 -0.076 0.000 2.179 116 G HA2 -0.351 3.962 3.960 0.588 0.000 0.260 116 G HA3 -0.351 3.962 3.960 0.588 0.000 0.260 116 G C 0.464 175.224 174.900 -0.234 0.000 0.977 116 G CA 0.482 45.497 45.100 -0.143 0.000 0.641 116 G HN 0.884 nan 8.290 nan 0.000 0.533 117 C N 0.737 119.927 119.300 -0.183 0.000 2.417 117 C HA 0.783 5.595 4.460 0.588 0.000 0.324 117 C C 0.592 175.507 174.990 -0.126 0.000 1.240 117 C CA -1.483 57.427 59.018 -0.179 0.000 1.632 117 C CB -0.165 27.538 27.740 -0.062 0.000 2.241 117 C HN 0.299 nan 8.230 nan 0.000 0.499 118 F N 5.902 125.805 119.950 -0.078 0.000 2.443 118 F HA 0.458 5.339 4.527 0.589 0.000 0.353 118 F C 0.726 176.402 175.800 -0.207 0.000 1.101 118 F CA -0.406 57.500 58.000 -0.157 0.000 1.226 118 F CB 0.605 39.419 39.000 -0.310 0.000 1.140 118 F HN 0.274 nan 8.300 nan 0.000 0.557 119 I N 4.655 125.284 120.570 0.098 0.000 2.389 119 I HA 0.219 4.742 4.170 0.588 0.000 0.288 119 I C -0.884 175.322 176.117 0.148 0.000 0.999 119 I CA -1.015 60.326 61.300 0.069 0.000 1.129 119 I CB 0.996 39.063 38.000 0.110 0.000 1.288 119 I HN 0.379 nan 8.210 nan 0.000 0.444 120 Y N 4.689 125.093 120.300 0.173 0.000 2.328 120 Y HA 0.450 5.354 4.550 0.589 0.000 0.337 120 Y C 0.379 176.329 175.900 0.084 0.000 0.966 120 Y CA -1.465 56.695 58.100 0.099 0.000 1.136 120 Y CB 1.551 40.094 38.460 0.138 0.000 1.170 120 Y HN 0.419 nan 8.280 nan 0.000 0.470 121 K N 3.520 124.011 120.400 0.153 0.000 2.425 121 K HA 0.698 5.371 4.320 0.588 0.000 0.259 121 K C -1.794 174.779 176.600 -0.046 0.000 0.978 121 K CA -0.480 55.845 56.287 0.063 0.000 0.883 121 K CB 0.854 33.366 32.500 0.021 0.000 1.110 121 K HN 0.490 nan 8.250 nan 0.000 0.436 122 V N 3.738 123.643 119.914 -0.016 0.000 2.513 122 V HA 0.452 4.925 4.120 0.588 0.000 0.299 122 V C -0.493 175.557 176.094 -0.074 0.000 1.035 122 V CA -0.933 61.300 62.300 -0.112 0.000 0.889 122 V CB 1.541 33.325 31.823 -0.066 0.000 0.988 122 V HN 0.683 nan 8.190 nan 0.000 0.440 123 K N 3.734 124.061 120.400 -0.122 0.000 2.376 123 K HA 0.606 5.279 4.320 0.588 0.000 0.257 123 K C -1.599 174.993 176.600 -0.013 0.000 0.939 123 K CA -0.405 55.839 56.287 -0.071 0.000 0.809 123 K CB 2.427 34.868 32.500 -0.099 0.000 1.121 123 K HN 0.638 nan 8.250 nan 0.000 0.425 124 F N 4.202 124.056 119.950 -0.159 0.000 2.529 124 F HA 0.540 5.417 4.527 0.583 0.000 0.320 124 F C -1.055 174.686 175.800 -0.097 0.000 1.118 124 F CA -0.806 57.127 58.000 -0.111 0.000 0.915 124 F CB 1.002 39.970 39.000 -0.053 0.000 1.161 124 F HN 0.346 nan 8.300 nan 0.000 0.445 125 I N 5.188 125.645 120.570 -0.189 0.000 2.468 125 I HA 0.439 4.962 4.170 0.588 0.000 0.285 125 I C -0.274 175.712 176.117 -0.219 0.000 1.039 125 I CA -0.688 60.552 61.300 -0.099 0.000 1.074 125 I CB 1.906 39.846 38.000 -0.099 0.000 1.228 125 I HN 0.742 nan 8.210 nan 0.000 0.436 126 G N 6.054 114.854 108.800 0.000 0.000 2.478 126 G HA2 0.673 4.985 3.960 0.588 0.000 0.317 126 G HA3 0.673 4.985 3.960 0.588 0.000 0.317 126 G C -0.732 174.239 174.900 0.119 0.000 1.259 126 G CA -0.470 44.693 45.100 0.104 0.000 0.933 126 G HN 0.467 nan 8.290 nan 0.000 0.478 127 V N 0.448 120.317 119.914 -0.075 0.000 3.141 127 V HA 0.749 5.222 4.120 0.588 0.000 0.312 127 V C 0.543 176.411 176.094 -0.377 0.000 1.157 127 V CA -1.141 61.082 62.300 -0.128 0.000 1.041 127 V CB 1.772 33.528 31.823 -0.113 0.000 1.071 127 V HN 0.766 nan 8.190 nan 0.000 0.441 128 N N -0.283 118.285 118.700 -0.219 0.000 2.725 128 N HA -0.207 4.886 4.740 0.588 0.000 0.249 128 N C -0.888 174.438 175.510 -0.307 0.000 1.103 128 N CA 0.947 53.856 53.050 -0.234 0.000 0.707 128 N CB -1.496 36.855 38.487 -0.227 0.000 1.043 128 N HN 0.737 nan 8.380 nan 0.000 0.553 129 F N 0.650 120.551 119.950 -0.081 0.000 2.424 129 F HA 0.369 5.243 4.527 0.578 0.000 0.356 129 F C -1.361 174.404 175.800 -0.058 0.000 1.110 129 F CA -1.815 56.128 58.000 -0.095 0.000 1.161 129 F CB 0.859 39.769 39.000 -0.151 0.000 1.115 129 F HN -0.056 nan 8.300 nan 0.000 0.507 130 P HA -0.004 nan 4.420 nan 0.000 0.268 130 P C 0.577 177.909 177.300 0.054 0.000 1.204 130 P CA 0.100 63.239 63.100 0.064 0.000 0.768 130 P CB 0.920 32.648 31.700 0.046 0.000 0.842 131 S N 1.586 117.307 115.700 0.036 0.000 2.419 131 S HA -0.192 4.631 4.470 0.588 0.000 0.235 131 S C 1.139 175.737 174.600 -0.003 0.000 1.019 131 S CA 1.502 59.714 58.200 0.020 0.000 0.982 131 S CB -0.732 62.479 63.200 0.019 0.000 0.789 131 S HN 0.571 nan 8.310 nan 0.000 0.490 132 D N 1.004 121.400 120.400 -0.006 0.000 2.340 132 D HA 0.260 5.252 4.640 0.588 0.000 0.217 132 D C 0.811 177.085 176.300 -0.044 0.000 1.081 132 D CA 0.025 54.012 54.000 -0.022 0.000 0.842 132 D CB -0.546 40.246 40.800 -0.013 0.000 0.934 132 D HN 0.429 nan 8.370 nan 0.000 0.511 133 G N 1.469 110.240 108.800 -0.048 0.000 2.562 133 G HA2 0.318 4.630 3.960 0.588 0.000 0.275 133 G HA3 0.318 4.630 3.960 0.588 0.000 0.275 133 G C -1.373 173.414 174.900 -0.188 0.000 1.196 133 G CA -1.172 43.865 45.100 -0.104 0.000 0.908 133 G HN -0.124 nan 8.290 nan 0.000 0.524 134 P HA -0.092 nan 4.420 nan 0.000 0.222 134 P C 1.779 178.899 177.300 -0.301 0.000 1.147 134 P CA 0.521 63.406 63.100 -0.359 0.000 0.790 134 P CB 0.225 31.593 31.700 -0.553 0.000 0.780 135 V N -0.003 119.724 119.914 -0.312 0.000 2.302 135 V HA -0.152 4.320 4.120 0.588 0.000 0.243 135 V C 2.572 178.543 176.094 -0.205 0.000 1.036 135 V CA 1.634 63.763 62.300 -0.286 0.000 1.020 135 V CB -1.001 30.486 31.823 -0.561 0.000 0.657 135 V HN 0.014 nan 8.190 nan 0.000 0.453 136 M N -0.505 118.997 119.600 -0.164 0.000 2.476 136 M HA -0.008 4.825 4.480 0.588 0.000 0.262 136 M C 1.735 177.984 176.300 -0.085 0.000 1.079 136 M CA 1.144 56.393 55.300 -0.086 0.000 1.104 136 M CB -0.870 31.708 32.600 -0.037 0.000 1.409 136 M HN 0.332 nan 8.290 nan 0.000 0.467 137 Q N 0.500 120.235 119.800 -0.108 0.000 2.282 137 Q HA 0.131 4.823 4.340 0.588 0.000 0.206 137 Q C -0.065 175.865 176.000 -0.117 0.000 0.878 137 Q CA 0.014 55.758 55.803 -0.099 0.000 0.944 137 Q CB 0.330 29.014 28.738 -0.091 0.000 1.100 137 Q HN 0.456 nan 8.270 nan 0.000 0.509 138 K N 0.716 121.028 120.400 -0.146 0.000 3.148 138 K HA -0.205 4.468 4.320 0.588 0.000 0.267 138 K C 0.153 176.663 176.600 -0.149 0.000 0.996 138 K CA 0.516 56.700 56.287 -0.173 0.000 0.737 138 K CB -0.986 31.397 32.500 -0.195 0.000 1.308 138 K HN 0.150 nan 8.250 nan 0.000 0.470 139 K N 0.464 120.777 120.400 -0.145 0.000 2.397 139 K HA 0.004 4.677 4.320 0.588 0.000 0.202 139 K C 0.614 177.147 176.600 -0.112 0.000 1.022 139 K CA 0.414 56.629 56.287 -0.119 0.000 1.141 139 K CB 0.587 33.017 32.500 -0.116 0.000 0.857 139 K HN 0.439 nan 8.250 nan 0.000 0.514 140 T N -1.594 112.885 114.554 -0.125 0.000 2.909 140 T HA 0.404 5.106 4.350 0.588 0.000 0.286 140 T C 0.393 175.038 174.700 -0.092 0.000 1.002 140 T CA -0.642 61.393 62.100 -0.109 0.000 1.074 140 T CB 1.249 70.039 68.868 -0.129 0.000 0.984 140 T HN -0.022 nan 8.240 nan 0.000 0.495 141 M N 2.499 122.058 119.600 -0.068 0.000 3.101 141 M HA 0.407 5.240 4.480 0.588 0.000 0.307 141 M C 0.662 176.965 176.300 0.004 0.000 1.315 141 M CA -0.209 55.080 55.300 -0.019 0.000 0.734 141 M CB 0.409 33.005 32.600 -0.006 0.000 1.392 141 M HN 1.295 nan 8.290 nan 0.000 0.496 142 G N 0.189 108.968 108.800 -0.034 0.000 2.758 142 G HA2 -0.208 4.105 3.960 0.588 0.000 0.686 142 G HA3 -0.208 4.105 3.960 0.588 0.000 0.686 142 G C -1.271 173.606 174.900 -0.039 0.000 1.389 142 G CA -1.038 44.069 45.100 0.012 0.000 0.845 142 G HN 0.530 nan 8.290 nan 0.000 0.572 143 W N 0.647 122.035 121.300 0.147 0.000 2.303 143 W HA 0.589 5.594 4.660 0.575 0.000 0.334 143 W C 0.923 177.499 176.519 0.094 0.000 1.197 143 W CA -0.559 56.854 57.345 0.113 0.000 1.262 143 W CB 0.756 30.261 29.460 0.074 0.000 1.153 143 W HN 0.522 nan 8.180 nan 0.000 0.596 144 E N 1.052 121.467 120.200 0.357 0.000 2.349 144 E HA 0.395 5.098 4.350 0.588 0.000 0.262 144 E C -0.013 176.686 176.600 0.164 0.000 1.088 144 E CA -0.378 56.155 56.400 0.222 0.000 0.899 144 E CB 1.041 30.846 29.700 0.174 0.000 1.044 144 E HN 0.488 nan 8.360 nan 0.000 0.420 145 A N 1.528 124.407 122.820 0.099 0.000 2.483 145 A HA 0.264 4.936 4.320 0.588 0.000 0.238 145 A C 0.365 177.941 177.584 -0.014 0.000 1.070 145 A CA 0.154 52.214 52.037 0.039 0.000 0.770 145 A CB 0.111 19.132 19.000 0.034 0.000 1.008 145 A HN 0.566 nan 8.150 nan 0.000 0.497 146 S N 0.296 115.951 115.700 -0.075 0.000 2.709 146 S HA 0.850 5.673 4.470 0.588 0.000 0.302 146 S C -0.551 173.979 174.600 -0.116 0.000 1.127 146 S CA -0.491 57.638 58.200 -0.119 0.000 0.905 146 S CB 1.875 64.937 63.200 -0.231 0.000 1.151 146 S HN 0.786 nan 8.310 nan 0.000 0.510 147 T N 1.263 115.754 114.554 -0.105 0.000 2.965 147 T HA 0.414 5.117 4.350 0.588 0.000 0.306 147 T C -1.048 173.628 174.700 -0.041 0.000 0.991 147 T CA -0.463 61.599 62.100 -0.063 0.000 1.001 147 T CB 1.169 70.005 68.868 -0.053 0.000 0.984 147 T HN 0.733 nan 8.240 nan 0.000 0.446 148 E N 2.530 122.679 120.200 -0.085 0.000 2.283 148 E HA 0.327 5.030 4.350 0.588 0.000 0.278 148 E C -0.179 176.307 176.600 -0.189 0.000 1.027 148 E CA -0.877 55.432 56.400 -0.151 0.000 0.843 148 E CB 0.751 30.321 29.700 -0.216 0.000 1.062 148 E HN 0.259 nan 8.360 nan 0.000 0.401 149 R N 5.027 125.359 120.500 -0.279 0.000 2.265 149 R HA 0.306 4.999 4.340 0.588 0.000 0.328 149 R C -1.523 174.449 176.300 -0.547 0.000 0.969 149 R CA -0.541 55.198 56.100 -0.601 0.000 0.832 149 R CB -0.020 30.067 30.300 -0.357 0.000 1.139 149 R HN 0.447 nan 8.270 nan 0.000 0.457 150 L N 5.709 126.458 121.223 -0.791 0.000 2.319 150 L HA 0.654 5.347 4.340 0.588 0.000 0.267 150 L C -0.781 175.810 176.870 -0.466 0.000 1.011 150 L CA -0.874 53.590 54.840 -0.626 0.000 0.818 150 L CB 1.502 43.083 42.059 -0.797 0.000 1.316 150 L HN 0.630 nan 8.230 nan 0.000 0.432 151 Y N -0.626 119.485 120.300 -0.314 0.000 2.662 151 Y HA 0.714 5.615 4.550 0.585 0.000 0.334 151 Y C -3.162 172.690 175.900 -0.081 0.000 1.185 151 Y CA -2.311 55.703 58.100 -0.143 0.000 1.074 151 Y CB 0.948 39.356 38.460 -0.087 0.000 1.330 151 Y HN 0.331 nan 8.280 nan 0.000 0.458 152 P HA 0.520 nan 4.420 nan 0.000 0.284 152 P C -1.227 176.087 177.300 0.023 0.000 1.253 152 P CA -0.247 62.796 63.100 -0.096 0.000 0.800 152 P CB 2.145 33.816 31.700 -0.047 0.000 0.961 153 R N 1.903 122.372 120.500 -0.051 0.000 2.579 153 R HA 0.277 4.970 4.340 0.588 0.000 0.260 153 R C -0.867 175.428 176.300 -0.008 0.000 1.103 153 R CA -0.149 55.975 56.100 0.040 0.000 0.942 153 R CB -0.011 30.378 30.300 0.148 0.000 1.251 153 R HN 0.479 nan 8.270 nan 0.000 0.450 154 D N 3.061 123.470 120.400 0.014 0.000 2.751 154 D HA -0.158 4.834 4.640 0.588 0.000 0.233 154 D C 0.768 177.067 176.300 -0.001 0.000 1.149 154 D CA 2.892 56.895 54.000 0.006 0.000 0.682 154 D CB -0.997 39.807 40.800 0.006 0.000 1.068 154 D HN 1.211 nan 8.370 nan 0.000 0.429 155 G N -2.398 106.398 108.800 -0.008 0.000 2.184 155 G HA2 -0.175 4.138 3.960 0.588 0.000 0.264 155 G HA3 -0.175 4.138 3.960 0.588 0.000 0.264 155 G C 0.558 175.451 174.900 -0.012 0.000 0.975 155 G CA 1.127 46.226 45.100 -0.002 0.000 0.642 155 G HN 1.529 nan 8.290 nan 0.000 0.536 156 V N -3.138 116.738 119.914 -0.064 0.000 3.164 156 V HA 0.931 5.404 4.120 0.588 0.000 0.313 156 V C -0.019 175.897 176.094 -0.297 0.000 1.188 156 V CA -1.294 60.938 62.300 -0.114 0.000 1.058 156 V CB 1.960 33.790 31.823 0.012 0.000 1.110 156 V HN 0.851 nan 8.190 nan 0.000 0.453 157 L N 1.552 122.549 121.223 -0.376 0.000 2.295 157 L HA 0.684 5.377 4.340 0.588 0.000 0.285 157 L C -0.181 176.577 176.870 -0.187 0.000 1.035 157 L CA 0.083 54.706 54.840 -0.362 0.000 0.806 157 L CB 0.883 42.671 42.059 -0.452 0.000 1.214 157 L HN 0.846 nan 8.230 nan 0.000 0.426 158 K N 3.254 123.393 120.400 -0.436 0.000 2.395 158 K HA 0.903 5.576 4.320 0.588 0.000 0.247 158 K C -0.865 175.406 176.600 -0.549 0.000 0.973 158 K CA -1.029 54.955 56.287 -0.505 0.000 0.828 158 K CB 2.237 34.364 32.500 -0.623 0.000 1.272 158 K HN 0.787 nan 8.250 nan 0.000 0.439 159 G N 1.314 109.926 108.800 -0.313 0.000 2.759 159 G HA2 0.465 4.777 3.960 0.588 0.000 0.297 159 G HA3 0.465 4.777 3.960 0.588 0.000 0.297 159 G C -1.663 173.162 174.900 -0.126 0.000 1.434 159 G CA -0.504 44.474 45.100 -0.203 0.000 0.980 159 G HN 0.399 nan 8.290 nan 0.000 0.531 160 E N 0.079 120.218 120.200 -0.102 0.000 2.266 160 E HA 0.728 5.431 4.350 0.588 0.000 0.268 160 E C -0.449 176.050 176.600 -0.169 0.000 0.879 160 E CA -0.573 55.759 56.400 -0.113 0.000 0.762 160 E CB 2.732 32.370 29.700 -0.104 0.000 1.199 160 E HN 0.546 nan 8.360 nan 0.000 0.422 161 I N 0.500 120.956 120.570 -0.191 0.000 2.686 161 I HA 0.374 4.896 4.170 0.588 0.000 0.295 161 I C -0.772 175.182 176.117 -0.271 0.000 1.114 161 I CA -0.924 60.232 61.300 -0.240 0.000 1.038 161 I CB 1.985 39.783 38.000 -0.337 0.000 1.238 161 I HN 0.466 nan 8.210 nan 0.000 0.420 162 H N 4.682 123.694 119.070 -0.096 0.000 2.724 162 H HA 0.376 5.284 4.556 0.588 0.000 0.278 162 H C -0.656 174.607 175.328 -0.109 0.000 1.159 162 H CA -0.369 55.636 56.048 -0.073 0.000 1.254 162 H CB 0.783 30.517 29.762 -0.046 0.000 1.412 162 H HN 0.367 nan 8.280 nan 0.000 0.488 163 K N 1.624 122.007 120.400 -0.027 0.000 2.168 163 K HA 0.841 5.514 4.320 0.588 0.000 0.239 163 K C -0.765 175.929 176.600 0.157 0.000 0.999 163 K CA -1.008 55.260 56.287 -0.032 0.000 0.900 163 K CB 1.775 34.061 32.500 -0.356 0.000 1.111 163 K HN 0.512 nan 8.250 nan 0.000 0.452 164 A N 1.519 124.519 122.820 0.299 0.000 2.517 164 A HA 0.476 5.149 4.320 0.588 0.000 0.297 164 A C -1.540 176.221 177.584 0.294 0.000 1.050 164 A CA -0.725 51.470 52.037 0.264 0.000 0.694 164 A CB 0.819 19.899 19.000 0.133 0.000 1.277 164 A HN 0.563 nan 8.150 nan 0.000 0.400 165 L N 2.179 123.462 121.223 0.100 0.000 2.289 165 L HA 0.410 5.103 4.340 0.588 0.000 0.285 165 L C 0.282 177.202 176.870 0.083 0.000 1.049 165 L CA -0.527 54.252 54.840 -0.102 0.000 0.804 165 L CB 1.673 43.608 42.059 -0.207 0.000 1.195 165 L HN 0.717 nan 8.230 nan 0.000 0.428 166 K N 3.814 124.229 120.400 0.024 0.000 2.270 166 K HA 0.458 5.130 4.320 0.588 0.000 0.276 166 K C -0.861 175.699 176.600 -0.066 0.000 1.023 166 K CA -0.282 55.975 56.287 -0.050 0.000 0.955 166 K CB 0.914 33.396 32.500 -0.030 0.000 0.975 166 K HN 0.417 nan 8.250 nan 0.000 0.471 167 L N 3.533 124.695 121.223 -0.103 0.000 2.325 167 L HA 0.251 4.944 4.340 0.588 0.000 0.278 167 L C 1.470 178.298 176.870 -0.071 0.000 1.023 167 L CA -0.492 54.304 54.840 -0.073 0.000 0.811 167 L CB 1.560 43.586 42.059 -0.056 0.000 1.249 167 L HN 0.697 nan 8.230 nan 0.000 0.431 168 K N -0.057 120.309 120.400 -0.056 0.000 2.283 168 K HA -0.067 4.605 4.320 0.588 0.000 0.202 168 K C 0.174 176.752 176.600 -0.036 0.000 1.048 168 K CA 1.110 57.373 56.287 -0.040 0.000 0.948 168 K CB 0.149 32.630 32.500 -0.032 0.000 0.742 168 K HN 0.544 nan 8.250 nan 0.000 0.458 169 D N 1.496 121.872 120.400 -0.040 0.000 2.358 169 D HA 0.121 5.114 4.640 0.588 0.000 0.224 169 D C 0.339 176.619 176.300 -0.033 0.000 1.123 169 D CA 0.648 54.629 54.000 -0.031 0.000 0.833 169 D CB 0.522 41.305 40.800 -0.029 0.000 0.946 169 D HN 0.467 nan 8.370 nan 0.000 0.505 170 G N 0.123 108.893 108.800 -0.050 0.000 2.712 170 G HA2 0.255 4.567 3.960 0.588 0.000 0.686 170 G HA3 0.255 4.567 3.960 0.588 0.000 0.686 170 G C 0.276 175.125 174.900 -0.084 0.000 1.321 170 G CA -0.542 44.519 45.100 -0.065 0.000 0.813 170 G HN 0.669 nan 8.290 nan 0.000 0.599 171 G N -0.058 108.659 108.800 -0.138 0.000 2.685 171 G HA2 0.408 4.721 3.960 0.588 0.000 0.387 171 G HA3 0.408 4.721 3.960 0.588 0.000 0.387 171 G C -0.569 174.145 174.900 -0.309 0.000 1.324 171 G CA 0.621 45.648 45.100 -0.121 0.000 0.878 171 G HN 2.115 nan 8.290 nan 0.000 0.527 172 H N -1.704 117.416 119.070 0.083 0.000 2.821 172 H HA 0.620 5.218 4.556 0.069 0.000 0.373 172 H C -1.174 174.269 175.328 0.191 0.000 1.165 172 H CA -0.447 55.668 56.048 0.113 0.000 1.154 172 H CB 1.972 31.787 29.762 0.088 0.000 1.765 172 H HN 0.724 nan 8.280 nan 0.000 0.549 173 Y N 2.916 123.322 120.300 0.177 0.000 2.345 173 Y HA 0.383 5.268 4.550 0.559 0.000 0.331 173 Y C -1.498 174.517 175.900 0.192 0.000 0.959 173 Y CA -1.199 56.996 58.100 0.158 0.000 1.204 173 Y CB 0.294 38.825 38.460 0.119 0.000 1.135 173 Y HN 0.488 nan 8.280 nan 0.000 0.477 174 L N 6.787 127.988 121.223 -0.038 0.000 2.349 174 L HA 0.640 5.333 4.340 0.588 0.000 0.275 174 L C -0.692 176.051 176.870 -0.212 0.000 1.115 174 L CA -0.881 53.917 54.840 -0.070 0.000 0.820 174 L CB 0.835 42.902 42.059 0.013 0.000 1.135 174 L HN 0.354 nan 8.230 nan 0.000 0.445 175 V N 1.792 121.643 119.914 -0.104 0.000 2.668 175 V HA 0.307 4.780 4.120 0.588 0.000 0.304 175 V C -0.454 175.647 176.094 0.012 0.000 1.071 175 V CA -0.716 61.464 62.300 -0.200 0.000 0.894 175 V CB 1.891 33.565 31.823 -0.248 0.000 1.008 175 V HN 0.769 nan 8.190 nan 0.000 0.425 176 E N 3.299 123.490 120.200 -0.015 0.000 2.156 176 E HA 0.521 5.224 4.350 0.588 0.000 0.279 176 E C -1.714 174.930 176.600 0.073 0.000 0.965 176 E CA -0.535 55.885 56.400 0.033 0.000 0.789 176 E CB 1.007 30.707 29.700 -0.001 0.000 1.098 176 E HN 0.482 nan 8.360 nan 0.000 0.397 177 F N 3.143 122.950 119.950 -0.240 0.000 2.421 177 F HA 0.401 5.280 4.527 0.586 0.000 0.337 177 F C 0.195 175.869 175.800 -0.212 0.000 1.105 177 F CA -0.652 57.210 58.000 -0.231 0.000 1.049 177 F CB 1.482 40.326 39.000 -0.259 0.000 1.139 177 F HN 0.271 nan 8.300 nan 0.000 0.479 178 K N 2.352 122.713 120.400 -0.065 0.000 2.579 178 K HA 0.536 5.209 4.320 0.588 0.000 0.250 178 K C -1.143 175.371 176.600 -0.144 0.000 0.952 178 K CA -0.501 55.729 56.287 -0.095 0.000 0.857 178 K CB 1.937 34.380 32.500 -0.095 0.000 1.123 178 K HN 0.514 nan 8.250 nan 0.000 0.433 179 S N 2.430 118.012 115.700 -0.197 0.000 2.532 179 S HA 0.614 5.437 4.470 0.588 0.000 0.301 179 S C -0.634 173.672 174.600 -0.491 0.000 1.083 179 S CA -0.765 57.220 58.200 -0.358 0.000 1.025 179 S CB 1.083 63.978 63.200 -0.508 0.000 1.056 179 S HN 0.364 nan 8.310 nan 0.000 0.494 180 I N 2.266 122.540 120.570 -0.494 0.000 2.466 180 I HA 0.381 4.904 4.170 0.588 0.000 0.289 180 I C -1.512 174.402 176.117 -0.338 0.000 1.026 180 I CA -0.416 60.668 61.300 -0.361 0.000 1.078 180 I CB 1.128 39.039 38.000 -0.149 0.000 1.249 180 I HN 0.551 nan 8.210 nan 0.000 0.429 181 Y N 6.156 126.508 120.300 0.086 0.000 2.334 181 Y HA 0.704 5.606 4.550 0.586 0.000 0.336 181 Y C -0.264 175.820 175.900 0.307 0.000 0.960 181 Y CA -0.800 57.443 58.100 0.240 0.000 1.164 181 Y CB 1.420 39.948 38.460 0.113 0.000 1.155 181 Y HN 0.382 nan 8.280 nan 0.000 0.478 182 M N 3.501 123.378 119.600 0.462 0.000 2.078 182 M HA 0.614 5.447 4.480 0.588 0.000 0.320 182 M C -0.259 176.198 176.300 0.261 0.000 0.969 182 M CA -0.588 54.914 55.300 0.337 0.000 0.929 182 M CB 1.651 34.356 32.600 0.175 0.000 1.504 182 M HN 0.733 nan 8.290 nan 0.000 0.419 183 A N 2.898 125.802 122.820 0.141 0.000 2.425 183 A HA 0.310 4.983 4.320 0.588 0.000 0.249 183 A C 0.669 178.228 177.584 -0.043 0.000 1.084 183 A CA -0.308 51.653 52.037 -0.126 0.000 0.781 183 A CB 0.431 19.137 19.000 -0.489 0.000 1.019 183 A HN 0.963 nan 8.150 nan 0.000 0.490 184 K N 0.201 120.550 120.400 -0.084 0.000 2.432 184 K HA -0.022 4.650 4.320 0.588 0.000 0.196 184 K C 0.205 176.772 176.600 -0.056 0.000 1.038 184 K CA 1.182 57.431 56.287 -0.064 0.000 0.986 184 K CB -0.073 32.376 32.500 -0.086 0.000 0.782 184 K HN 0.754 nan 8.250 nan 0.000 0.485 185 K N 0.670 121.024 120.400 -0.076 0.000 2.464 185 K HA 0.319 4.992 4.320 0.588 0.000 0.253 185 K C -2.969 173.604 176.600 -0.045 0.000 0.933 185 K CA -2.042 54.214 56.287 -0.052 0.000 0.801 185 K CB 1.650 34.118 32.500 -0.053 0.000 1.271 185 K HN -0.312 nan 8.250 nan 0.000 0.430 186 P HA -0.028 nan 4.420 nan 0.000 0.263 186 P C -0.178 177.133 177.300 0.018 0.000 1.247 186 P CA -0.262 62.853 63.100 0.024 0.000 0.876 186 P CB 0.427 32.144 31.700 0.028 0.000 0.928 187 V N 0.874 120.806 119.914 0.031 0.000 3.103 187 V HA 0.512 4.985 4.120 0.588 0.000 0.318 187 V C 0.131 176.299 176.094 0.125 0.000 1.114 187 V CA -1.482 60.833 62.300 0.025 0.000 1.020 187 V CB 1.336 33.109 31.823 -0.083 0.000 1.085 187 V HN 0.245 nan 8.190 nan 0.000 0.446 188 Q N 0.992 120.844 119.800 0.087 0.000 2.274 188 Q HA 0.339 5.032 4.340 0.588 0.000 0.280 188 Q C -0.919 175.162 176.000 0.134 0.000 1.047 188 Q CA 0.649 56.501 55.803 0.082 0.000 0.907 188 Q CB 0.124 28.879 28.738 0.030 0.000 1.171 188 Q HN 0.745 nan 8.270 nan 0.000 0.381 189 L N 7.745 128.999 121.223 0.051 0.000 2.334 189 L HA 0.555 5.247 4.340 0.588 0.000 0.277 189 L C -1.753 175.071 176.870 -0.077 0.000 1.075 189 L CA -1.962 52.830 54.840 -0.079 0.000 0.804 189 L CB 1.295 43.267 42.059 -0.146 0.000 1.174 189 L HN 0.743 nan 8.230 nan 0.000 0.438 190 P HA 0.265 nan 4.420 nan 0.000 0.293 190 P C -0.338 176.957 177.300 -0.008 0.000 1.304 190 P CA -0.357 62.683 63.100 -0.100 0.000 0.767 190 P CB 1.022 32.579 31.700 -0.239 0.000 1.247 191 G N -1.484 107.348 108.800 0.053 0.000 2.695 191 G HA2 0.238 4.550 3.960 0.588 0.000 0.213 191 G HA3 0.238 4.550 3.960 0.588 0.000 0.213 191 G C -1.123 173.941 174.900 0.274 0.000 1.406 191 G CA -0.519 44.673 45.100 0.154 0.000 1.049 191 G HN 0.448 nan 8.290 nan 0.000 0.573 192 Y N 1.030 121.432 120.300 0.170 0.000 2.465 192 Y HA 0.451 5.353 4.550 0.587 0.000 0.331 192 Y C 0.043 176.096 175.900 0.255 0.000 1.102 192 Y CA 0.275 58.473 58.100 0.164 0.000 1.358 192 Y CB 0.071 38.593 38.460 0.104 0.000 1.213 192 Y HN 0.532 nan 8.280 nan 0.000 0.525 193 Y N 2.573 122.735 120.300 -0.230 0.000 2.788 193 Y HA 0.626 5.531 4.550 0.591 0.000 0.335 193 Y C -2.417 173.224 175.900 -0.432 0.000 1.287 193 Y CA -1.925 56.096 58.100 -0.133 0.000 1.068 193 Y CB 1.074 39.490 38.460 -0.072 0.000 1.340 193 Y HN 0.376 nan 8.280 nan 0.000 0.449 194 Y N 0.376 120.576 120.300 -0.167 0.000 2.536 194 Y HA 0.707 5.608 4.550 0.585 0.000 0.347 194 Y C -0.976 174.748 175.900 -0.292 0.000 1.000 194 Y CA -1.307 56.615 58.100 -0.296 0.000 1.051 194 Y CB 2.552 40.941 38.460 -0.119 0.000 1.259 194 Y HN 0.546 nan 8.280 nan 0.000 0.468 195 V N 3.015 122.830 119.914 -0.166 0.000 2.443 195 V HA 0.290 4.763 4.120 0.588 0.000 0.293 195 V C -1.010 175.016 176.094 -0.113 0.000 1.021 195 V CA -0.942 61.259 62.300 -0.166 0.000 0.848 195 V CB 1.499 33.166 31.823 -0.260 0.000 0.998 195 V HN 0.683 nan 8.190 nan 0.000 0.424 196 D N 2.853 123.201 120.400 -0.087 0.000 2.210 196 D HA 0.648 5.641 4.640 0.588 0.000 0.249 196 D C -0.207 176.037 176.300 -0.093 0.000 1.078 196 D CA 0.209 54.160 54.000 -0.082 0.000 0.875 196 D CB 1.927 42.691 40.800 -0.061 0.000 1.175 196 D HN 0.528 nan 8.370 nan 0.000 0.440 197 S N 1.321 116.961 115.700 -0.100 0.000 2.564 197 S HA 0.572 5.395 4.470 0.588 0.000 0.274 197 S C -0.625 173.936 174.600 -0.066 0.000 1.124 197 S CA -0.916 57.223 58.200 -0.102 0.000 0.869 197 S CB 2.594 65.698 63.200 -0.159 0.000 1.105 197 S HN 0.350 nan 8.310 nan 0.000 0.472 198 K N 2.068 122.446 120.400 -0.036 0.000 2.687 198 K HA 0.446 5.119 4.320 0.588 0.000 0.249 198 K C -1.980 174.653 176.600 0.055 0.000 0.994 198 K CA -0.348 55.957 56.287 0.030 0.000 0.913 198 K CB 1.006 33.549 32.500 0.072 0.000 1.202 198 K HN 0.638 nan 8.250 nan 0.000 0.460 199 L N 4.041 125.319 121.223 0.091 0.000 2.295 199 L HA 0.517 5.210 4.340 0.588 0.000 0.285 199 L C -1.197 175.830 176.870 0.261 0.000 1.035 199 L CA -0.312 54.620 54.840 0.153 0.000 0.806 199 L CB 1.025 43.164 42.059 0.134 0.000 1.214 199 L HN 0.649 nan 8.230 nan 0.000 0.426 200 D N 5.493 126.066 120.400 0.289 0.000 2.575 200 D HA 0.389 5.382 4.640 0.588 0.000 0.236 200 D C -0.595 175.888 176.300 0.304 0.000 1.075 200 D CA -0.316 53.860 54.000 0.293 0.000 0.860 200 D CB 2.839 43.804 40.800 0.275 0.000 1.475 200 D HN 0.238 nan 8.370 nan 0.000 0.474 201 I N 2.252 122.992 120.570 0.284 0.000 2.291 201 I HA 0.040 4.563 4.170 0.588 0.000 0.290 201 I C 1.890 178.123 176.117 0.192 0.000 1.050 201 I CA -0.102 61.360 61.300 0.269 0.000 1.245 201 I CB 0.533 38.714 38.000 0.302 0.000 1.405 201 I HN 0.416 nan 8.210 nan 0.000 0.478 202 T N 1.611 116.254 114.554 0.148 0.000 2.896 202 T HA 0.041 4.744 4.350 0.588 0.000 0.263 202 T C 0.741 175.443 174.700 0.003 0.000 1.050 202 T CA 0.495 62.639 62.100 0.073 0.000 1.140 202 T CB 0.083 68.987 68.868 0.059 0.000 0.877 202 T HN 0.606 nan 8.240 nan 0.000 0.457 203 S N 0.600 116.288 115.700 -0.020 0.000 2.552 203 S HA 0.618 5.440 4.470 0.588 0.000 0.272 203 S C -1.423 173.075 174.600 -0.169 0.000 1.150 203 S CA -1.089 57.021 58.200 -0.151 0.000 0.849 203 S CB 1.809 64.918 63.200 -0.152 0.000 1.113 203 S HN 0.978 nan 8.310 nan 0.000 0.458 204 H N -0.957 117.935 119.070 -0.298 0.000 3.068 204 H HA 0.703 5.612 4.556 0.589 0.000 0.342 204 H C -0.886 174.185 175.328 -0.428 0.000 1.284 204 H CA -0.919 54.847 56.048 -0.470 0.000 1.181 204 H CB 0.227 29.491 29.762 -0.830 0.000 1.898 204 H HN 0.703 nan 8.280 nan 0.000 0.540 205 N N 0.617 119.147 118.700 -0.284 0.000 2.413 205 N HA 0.070 5.163 4.740 0.588 0.000 0.266 205 N C 0.538 175.952 175.510 -0.161 0.000 1.238 205 N CA -0.342 52.577 53.050 -0.217 0.000 0.972 205 N CB 0.556 38.950 38.487 -0.154 0.000 1.210 205 N HN 0.908 nan 8.380 nan 0.000 0.547 206 E N -0.810 119.329 120.200 -0.102 0.000 2.086 206 E HA -0.247 4.455 4.350 0.588 0.000 0.200 206 E C 0.090 176.704 176.600 0.024 0.000 1.012 206 E CA 1.926 58.306 56.400 -0.034 0.000 0.812 206 E CB -0.211 29.473 29.700 -0.027 0.000 0.743 206 E HN 0.789 nan 8.360 nan 0.000 0.453 207 D N -1.476 118.932 120.400 0.014 0.000 2.368 207 D HA -0.068 4.924 4.640 0.588 0.000 0.218 207 D C -0.436 175.948 176.300 0.141 0.000 1.112 207 D CA -0.466 53.579 54.000 0.074 0.000 0.834 207 D CB -0.338 40.474 40.800 0.019 0.000 0.953 207 D HN 0.190 nan 8.370 nan 0.000 0.505 208 Y N 0.232 120.451 120.300 -0.134 0.000 3.929 208 Y HA -0.294 4.610 4.550 0.589 0.000 0.225 208 Y C 1.617 177.348 175.900 -0.281 0.000 1.200 208 Y CA 0.932 58.877 58.100 -0.260 0.000 1.791 208 Y CB -2.663 35.628 38.460 -0.283 0.000 1.561 208 Y HN 0.285 nan 8.280 nan 0.000 0.657 209 T N -3.262 111.238 114.554 -0.089 0.000 3.054 209 T HA 0.307 5.009 4.350 0.588 0.000 0.259 209 T C 0.556 175.181 174.700 -0.125 0.000 1.092 209 T CA 0.655 62.716 62.100 -0.066 0.000 1.121 209 T CB 0.666 69.522 68.868 -0.021 0.000 0.912 209 T HN 0.319 nan 8.240 nan 0.000 0.489 210 I N 1.731 122.182 120.570 -0.199 0.000 2.468 210 I HA 0.523 5.046 4.170 0.588 0.000 0.285 210 I C -1.343 174.586 176.117 -0.313 0.000 1.039 210 I CA -1.124 60.052 61.300 -0.206 0.000 1.074 210 I CB 2.502 40.419 38.000 -0.138 0.000 1.228 210 I HN -0.097 nan 8.210 nan 0.000 0.436 211 V N 5.371 125.056 119.914 -0.381 0.000 2.841 211 V HA 0.440 4.913 4.120 0.588 0.000 0.310 211 V C -0.555 175.420 176.094 -0.198 0.000 1.090 211 V CA -0.720 61.329 62.300 -0.418 0.000 0.930 211 V CB 2.473 33.718 31.823 -0.963 0.000 1.014 211 V HN 0.633 nan 8.190 nan 0.000 0.425 212 E N 2.870 123.012 120.200 -0.097 0.000 2.187 212 E HA 0.609 5.312 4.350 0.588 0.000 0.268 212 E C -1.220 175.441 176.600 0.101 0.000 0.896 212 E CA -0.630 55.771 56.400 0.001 0.000 0.766 212 E CB 2.509 32.202 29.700 -0.011 0.000 1.142 212 E HN 0.649 nan 8.360 nan 0.000 0.408 213 Q N 1.618 121.520 119.800 0.171 0.000 2.413 213 Q HA 0.472 5.165 4.340 0.588 0.000 0.276 213 Q C -1.523 174.647 176.000 0.283 0.000 1.099 213 Q CA -1.006 54.954 55.803 0.261 0.000 0.814 213 Q CB 2.599 31.542 28.738 0.342 0.000 1.379 213 Q HN 0.513 nan 8.270 nan 0.000 0.436 214 Y N 0.447 120.841 120.300 0.156 0.000 2.442 214 Y HA 0.414 5.316 4.550 0.586 0.000 0.344 214 Y C -1.402 174.582 175.900 0.140 0.000 0.976 214 Y CA -0.573 57.605 58.100 0.130 0.000 1.040 214 Y CB 1.835 40.352 38.460 0.095 0.000 1.228 214 Y HN 0.644 nan 8.280 nan 0.000 0.451 215 E N 6.509 126.393 120.200 -0.527 0.000 2.263 215 E HA 0.320 5.023 4.350 0.588 0.000 0.268 215 E C -1.652 174.629 176.600 -0.533 0.000 0.884 215 E CA -0.961 55.213 56.400 -0.377 0.000 0.766 215 E CB 1.513 31.134 29.700 -0.131 0.000 1.196 215 E HN 0.827 nan 8.360 nan 0.000 0.416 216 R N 2.744 123.039 120.500 -0.341 0.000 2.338 216 R HA 0.399 5.091 4.340 0.588 0.000 0.317 216 R C -1.347 174.908 176.300 -0.075 0.000 0.968 216 R CA -0.131 55.879 56.100 -0.150 0.000 0.849 216 R CB 1.752 32.059 30.300 0.012 0.000 1.128 216 R HN 0.446 nan 8.270 nan 0.000 0.448 217 T N 3.197 117.721 114.554 -0.050 0.000 3.109 217 T HA 0.321 5.023 4.350 0.588 0.000 0.311 217 T C -1.583 173.076 174.700 -0.067 0.000 1.011 217 T CA -0.586 61.472 62.100 -0.071 0.000 1.026 217 T CB 1.030 69.839 68.868 -0.098 0.000 1.047 217 T HN 0.716 nan 8.240 nan 0.000 0.448 218 E N 2.262 122.412 120.200 -0.083 0.000 2.272 218 E HA 0.578 5.281 4.350 0.588 0.000 0.269 218 E C -0.166 176.349 176.600 -0.142 0.000 0.877 218 E CA -1.191 55.148 56.400 -0.101 0.000 0.755 218 E CB 2.024 31.701 29.700 -0.039 0.000 1.192 218 E HN 0.733 nan 8.360 nan 0.000 0.422 219 G N 2.107 110.758 108.800 -0.247 0.000 2.420 219 G HA2 0.621 4.933 3.960 0.588 0.000 0.284 219 G HA3 0.621 4.933 3.960 0.588 0.000 0.284 219 G C -0.426 174.440 174.900 -0.056 0.000 1.177 219 G CA -0.308 44.684 45.100 -0.182 0.000 0.841 219 G HN 0.563 nan 8.290 nan 0.000 0.527 220 R N 0.167 120.718 120.500 0.085 0.000 2.728 220 R HA 0.368 5.061 4.340 0.588 0.000 0.274 220 R C -1.266 175.114 176.300 0.133 0.000 1.030 220 R CA -1.047 55.081 56.100 0.045 0.000 0.876 220 R CB 0.899 31.232 30.300 0.055 0.000 1.259 220 R HN 0.486 nan 8.270 nan 0.000 0.468 221 H N 0.255 119.462 119.070 0.228 0.000 2.508 221 H HA 0.160 5.069 4.556 0.588 0.000 0.358 221 H C -0.236 175.258 175.328 0.277 0.000 1.212 221 H CA -0.215 56.012 56.048 0.297 0.000 1.356 221 H CB 0.717 30.610 29.762 0.219 0.000 1.525 221 H HN 0.429 nan 8.280 nan 0.000 0.578 222 H N 1.784 121.082 119.070 0.381 0.000 2.897 222 H HA -0.055 4.854 4.556 0.587 0.000 0.347 222 H C 1.078 176.458 175.328 0.087 0.000 1.068 222 H CA 0.091 56.194 56.048 0.093 0.000 1.426 222 H CB 0.699 30.541 29.762 0.134 0.000 1.410 222 H HN 0.503 nan 8.280 nan 0.000 0.597 223 L N 4.260 125.360 121.223 -0.205 0.000 2.261 223 L HA -0.214 4.479 4.340 0.588 0.000 0.216 223 L C 1.602 178.722 176.870 0.416 0.000 1.114 223 L CA 0.648 55.515 54.840 0.044 0.000 0.777 223 L CB -0.355 41.646 42.059 -0.096 0.000 0.910 223 L HN 0.495 nan 8.230 nan 0.000 0.440 224 F N -0.348 119.795 119.950 0.321 0.000 2.789 224 F HA 0.192 5.073 4.527 0.591 0.000 0.300 224 F C 1.243 177.124 175.800 0.136 0.000 1.132 224 F CA -0.392 57.741 58.000 0.221 0.000 1.404 224 F CB -0.724 38.417 39.000 0.235 0.000 1.114 224 F HN -0.073 nan 8.300 nan 0.000 0.584 225 L N 0.000 121.424 121.223 0.334 0.000 2.949 225 L HA 0.000 4.693 4.340 0.588 0.000 0.249 225 L CA 0.000 54.939 54.840 0.165 0.000 0.813 225 L CB 0.000 42.140 42.059 0.135 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502