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 3ijl_1_A DATA FIRST_RESID 47 DATA SEQUENCE KMTFFPYELK LRHVFTVATY SRTTTPDVQV EIEYEGVTGY GEASMPPYLG DATA SEQUENCE ETVESVMNFL KKVNLEQFSD PFQLEDILSY VDSLSPKDTA AKAAVDIALH DATA SEQUENCE DLVGKLLGAP WYKIWGLNKE KTPSTTFTIG IDTPDVVRAK TKECAGLFNI DATA SEQUENCE LKVKLGRDND KEMIETIRSV TDLPIAVDAN QGWKDRQYAL DMIHWLKEKG DATA SEQUENCE IVMIEQPMPK EQLDDIAWVT QQSPLPVFAD ESLQRLGDVA ALKGAFTGIN DATA SEQUENCE IKLMKCTGMR EAWKMVTLAH ALGMRVMVGC MTETSCAISA ASQFSPAVDF DATA SEQUENCE ADLDGNLLIS NDRFKGVEVV NGKITLNDLP GIGVMK 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.661 176.600 0.102 0.000 0.988 47 K CA 0.000 56.343 56.287 0.094 0.000 0.838 47 K CB 0.000 32.539 32.500 0.065 0.000 1.064 48 M N 2.604 122.284 119.600 0.134 0.000 2.227 48 M HA 0.417 4.904 4.480 0.011 0.000 0.335 48 M C -0.518 175.912 176.300 0.216 0.000 1.053 48 M CA -0.188 55.220 55.300 0.180 0.000 0.973 48 M CB 1.494 34.224 32.600 0.216 0.000 1.623 48 M HN 0.668 nan 8.290 nan 0.000 0.434 49 T N 1.595 116.265 114.554 0.193 0.000 2.924 49 T HA 0.882 5.238 4.350 0.011 0.000 0.291 49 T C -0.823 174.013 174.700 0.227 0.000 1.045 49 T CA -0.662 61.478 62.100 0.066 0.000 1.015 49 T CB 1.547 70.445 68.868 0.049 0.000 1.103 49 T HN 0.635 nan 8.240 nan 0.000 0.496 50 F N -0.371 119.678 119.950 0.165 0.000 2.678 50 F HA 0.831 5.363 4.527 0.010 0.000 0.308 50 F C -1.755 174.173 175.800 0.214 0.000 1.118 50 F CA -2.063 55.995 58.000 0.096 0.000 0.959 50 F CB 1.183 40.205 39.000 0.038 0.000 1.305 50 F HN 0.855 nan 8.300 nan 0.000 0.443 51 F N -1.565 118.538 119.950 0.254 0.000 2.678 51 F HA 0.876 5.409 4.527 0.009 0.000 0.308 51 F C -3.511 172.417 175.800 0.214 0.000 1.118 51 F CA -2.880 55.227 58.000 0.178 0.000 0.959 51 F CB 1.269 40.326 39.000 0.095 0.000 1.305 51 F HN 0.227 nan 8.300 nan 0.000 0.443 52 P HA 0.177 nan 4.420 nan 0.000 0.271 52 P C -1.637 175.901 177.300 0.396 0.000 1.216 52 P CA 0.315 63.571 63.100 0.259 0.000 0.776 52 P CB 0.284 32.107 31.700 0.205 0.000 0.881 53 Y N 1.246 121.621 120.300 0.124 0.000 2.517 53 Y HA 0.210 4.766 4.550 0.010 0.000 0.346 53 Y C -0.066 175.884 175.900 0.082 0.000 1.113 53 Y CA -0.862 57.328 58.100 0.149 0.000 1.295 53 Y CB 0.701 39.243 38.460 0.137 0.000 1.094 53 Y HN 0.311 nan 8.280 nan 0.000 0.608 54 E N 4.933 125.033 120.200 -0.166 0.000 2.415 54 E HA 0.172 4.529 4.350 0.011 0.000 0.263 54 E C -0.841 175.598 176.600 -0.268 0.000 0.995 54 E CA -0.095 56.216 56.400 -0.150 0.000 0.915 54 E CB 0.605 30.247 29.700 -0.097 0.000 0.951 54 E HN 0.684 nan 8.360 nan 0.000 0.449 55 L N 4.926 126.079 121.223 -0.116 0.000 2.326 55 L HA 0.271 4.618 4.340 0.011 0.000 0.278 55 L C 0.195 177.016 176.870 -0.082 0.000 1.092 55 L CA -0.612 54.177 54.840 -0.086 0.000 0.810 55 L CB 0.734 42.792 42.059 -0.002 0.000 1.153 55 L HN 0.359 nan 8.230 nan 0.000 0.439 56 K N 5.226 125.575 120.400 -0.086 0.000 2.263 56 K HA 0.491 4.818 4.320 0.011 0.000 0.272 56 K C -0.457 176.108 176.600 -0.059 0.000 1.033 56 K CA -0.396 55.849 56.287 -0.069 0.000 0.884 56 K CB 1.596 34.051 32.500 -0.076 0.000 1.107 56 K HN 0.494 nan 8.250 nan 0.000 0.460 57 L N 3.291 124.482 121.223 -0.054 0.000 2.395 57 L HA 0.311 4.658 4.340 0.011 0.000 0.269 57 L C 1.738 178.545 176.870 -0.106 0.000 1.133 57 L CA -0.415 54.387 54.840 -0.064 0.000 0.812 57 L CB 0.586 42.627 42.059 -0.031 0.000 1.125 57 L HN 0.495 nan 8.230 nan 0.000 0.452 58 R N 0.358 120.758 120.500 -0.165 0.000 2.148 58 R HA 0.028 4.375 4.340 0.011 0.000 0.227 58 R C -0.005 175.862 176.300 -0.722 0.000 1.103 58 R CA 0.839 56.697 56.100 -0.403 0.000 0.983 58 R CB -0.018 30.044 30.300 -0.398 0.000 0.874 58 R HN 0.562 nan 8.270 nan 0.000 0.451 59 H N -2.158 116.935 119.070 0.039 0.000 2.990 59 H HA 0.168 4.731 4.556 0.012 0.000 0.336 59 H C -0.784 174.580 175.328 0.060 0.000 1.306 59 H CA -1.002 55.073 56.048 0.046 0.000 1.118 59 H CB 0.978 30.774 29.762 0.056 0.000 1.856 59 H HN -0.277 nan 8.280 nan 0.000 0.538 60 V N 2.129 122.154 119.914 0.184 0.000 2.599 60 V HA -0.100 4.027 4.120 0.011 0.000 0.300 60 V C -0.014 176.178 176.094 0.163 0.000 1.034 60 V CA 0.606 62.972 62.300 0.110 0.000 1.115 60 V CB -0.716 31.133 31.823 0.043 0.000 0.934 60 V HN 0.440 nan 8.190 nan 0.000 0.485 61 F N 4.422 124.349 119.950 -0.038 0.000 2.467 61 F HA 0.622 5.155 4.527 0.011 0.000 0.336 61 F C 0.246 175.997 175.800 -0.082 0.000 1.123 61 F CA -0.322 57.650 58.000 -0.046 0.000 0.964 61 F CB 1.781 40.765 39.000 -0.027 0.000 1.136 61 F HN 0.474 nan 8.300 nan 0.000 0.447 62 T N 5.699 119.834 114.554 -0.698 0.000 2.812 62 T HA 0.574 4.931 4.350 0.011 0.000 0.282 62 T C -1.127 173.160 174.700 -0.689 0.000 0.990 62 T CA -0.601 61.163 62.100 -0.560 0.000 0.960 62 T CB 1.543 70.221 68.868 -0.317 0.000 0.948 62 T HN 0.323 nan 8.240 nan 0.000 0.438 63 V N 3.052 122.679 119.914 -0.478 0.000 2.376 63 V HA 0.689 4.816 4.120 0.011 0.000 0.287 63 V C 0.833 176.739 176.094 -0.313 0.000 1.015 63 V CA 0.146 62.203 62.300 -0.405 0.000 0.834 63 V CB 0.033 31.628 31.823 -0.381 0.000 1.001 63 V HN 1.297 nan 8.190 nan 0.000 0.428 64 A N 5.241 127.908 122.820 -0.254 0.000 5.122 64 A HA -0.304 4.023 4.320 0.011 0.000 0.315 64 A C 1.578 179.075 177.584 -0.145 0.000 1.926 64 A CA 2.095 54.018 52.037 -0.190 0.000 0.712 64 A CB -1.952 16.925 19.000 -0.205 0.000 1.325 64 A HN 1.740 nan 8.150 nan 0.000 0.371 65 T N -4.781 109.709 114.554 -0.107 0.000 3.044 65 T HA 0.478 4.835 4.350 0.011 0.000 0.260 65 T C 0.114 174.818 174.700 0.007 0.000 1.019 65 T CA 1.088 63.155 62.100 -0.055 0.000 0.921 65 T CB 0.195 69.044 68.868 -0.033 0.000 1.053 65 T HN 1.314 nan 8.240 nan 0.000 0.533 66 Y N 2.642 122.839 120.300 -0.171 0.000 2.385 66 Y HA 0.641 5.197 4.550 0.010 0.000 0.341 66 Y C -0.551 175.288 175.900 -0.102 0.000 0.965 66 Y CA -1.623 56.407 58.100 -0.117 0.000 1.180 66 Y CB 0.946 39.337 38.460 -0.116 0.000 1.139 66 Y HN 0.065 nan 8.280 nan 0.000 0.502 67 S N 6.891 122.300 115.700 -0.484 0.000 2.549 67 S HA 0.821 5.298 4.470 0.011 0.000 0.297 67 S C -0.860 173.390 174.600 -0.584 0.000 1.115 67 S CA -0.947 56.997 58.200 -0.426 0.000 1.059 67 S CB 1.485 64.552 63.200 -0.222 0.000 1.046 67 S HN 0.796 nan 8.310 nan 0.000 0.506 68 R N -0.766 119.542 120.500 -0.321 0.000 2.716 68 R HA 0.594 4.941 4.340 0.011 0.000 0.271 68 R C -0.422 175.862 176.300 -0.027 0.000 1.028 68 R CA -0.828 55.149 56.100 -0.206 0.000 0.883 68 R CB 0.584 30.761 30.300 -0.204 0.000 1.250 68 R HN 0.599 nan 8.270 nan 0.000 0.465 69 T N -3.068 111.480 114.554 -0.010 0.000 3.043 69 T HA 0.199 4.556 4.350 0.011 0.000 0.272 69 T C 0.228 174.931 174.700 0.005 0.000 0.990 69 T CA 0.541 62.648 62.100 0.012 0.000 0.897 69 T CB 0.146 69.015 68.868 0.002 0.000 1.111 69 T HN 0.819 nan 8.240 nan 0.000 0.529 70 T N -0.974 113.588 114.554 0.013 0.000 2.843 70 T HA 0.663 5.020 4.350 0.011 0.000 0.302 70 T C -1.319 173.400 174.700 0.032 0.000 1.232 70 T CA -0.636 61.467 62.100 0.005 0.000 1.009 70 T CB 2.039 70.906 68.868 -0.003 0.000 1.254 70 T HN -0.019 nan 8.240 nan 0.000 0.504 71 T N 2.815 117.379 114.554 0.016 0.000 3.011 71 T HA 0.558 4.914 4.350 0.011 0.000 0.303 71 T C -2.970 171.742 174.700 0.021 0.000 0.997 71 T CA -0.959 61.161 62.100 0.033 0.000 1.007 71 T CB 1.661 70.543 68.868 0.023 0.000 1.017 71 T HN 0.442 nan 8.240 nan 0.000 0.443 72 P HA 0.279 nan 4.420 nan 0.000 0.268 72 P C -0.647 176.670 177.300 0.028 0.000 1.205 72 P CA 0.044 63.160 63.100 0.026 0.000 0.771 72 P CB 0.583 32.298 31.700 0.025 0.000 0.858 73 D N 1.573 122.002 120.400 0.048 0.000 2.717 73 D HA 0.322 4.968 4.640 0.011 0.000 0.223 73 D C -1.834 174.514 176.300 0.080 0.000 1.240 73 D CA -0.343 53.696 54.000 0.065 0.000 0.801 73 D CB 2.172 43.037 40.800 0.107 0.000 1.556 73 D HN -0.030 nan 8.370 nan 0.000 0.462 74 V N 3.061 122.999 119.914 0.041 0.000 2.531 74 V HA 0.330 4.457 4.120 0.011 0.000 0.301 74 V C -0.348 175.697 176.094 -0.081 0.000 1.034 74 V CA -0.777 61.523 62.300 -0.000 0.000 0.865 74 V CB 1.832 33.669 31.823 0.023 0.000 0.995 74 V HN 0.458 nan 8.190 nan 0.000 0.424 75 Q N 3.111 122.731 119.800 -0.301 0.000 2.257 75 Q HA 0.642 4.989 4.340 0.011 0.000 0.255 75 Q C -0.823 175.011 176.000 -0.275 0.000 0.920 75 Q CA -0.341 55.245 55.803 -0.361 0.000 0.927 75 Q CB 2.522 30.853 28.738 -0.679 0.000 1.229 75 Q HN 0.534 nan 8.270 nan 0.000 0.433 76 V N 1.962 121.858 119.914 -0.030 0.000 2.769 76 V HA 0.458 4.584 4.120 0.011 0.000 0.312 76 V C -0.409 175.766 176.094 0.135 0.000 1.061 76 V CA -0.713 61.641 62.300 0.091 0.000 0.931 76 V CB 2.305 34.176 31.823 0.080 0.000 1.010 76 V HN 0.713 nan 8.190 nan 0.000 0.433 77 E N 3.377 123.664 120.200 0.145 0.000 2.275 77 E HA 0.594 4.951 4.350 0.011 0.000 0.270 77 E C -1.547 175.077 176.600 0.040 0.000 0.882 77 E CA -0.511 55.924 56.400 0.059 0.000 0.758 77 E CB 2.751 32.512 29.700 0.102 0.000 1.195 77 E HN 0.525 nan 8.360 nan 0.000 0.419 78 I N 2.421 122.972 120.570 -0.032 0.000 2.418 78 I HA 0.245 4.421 4.170 0.011 0.000 0.287 78 I C -0.200 175.909 176.117 -0.014 0.000 1.008 78 I CA -0.650 60.653 61.300 0.005 0.000 1.104 78 I CB 1.550 39.549 38.000 -0.003 0.000 1.264 78 I HN 0.364 nan 8.210 nan 0.000 0.438 79 E N 6.979 127.199 120.200 0.034 0.000 2.179 79 E HA 0.309 4.665 4.350 0.011 0.000 0.275 79 E C -2.087 174.594 176.600 0.134 0.000 0.945 79 E CA -0.590 55.838 56.400 0.046 0.000 0.792 79 E CB 2.318 32.033 29.700 0.025 0.000 1.125 79 E HN 0.506 nan 8.360 nan 0.000 0.397 80 Y N 3.021 123.312 120.300 -0.014 0.000 2.330 80 Y HA 0.163 4.719 4.550 0.010 0.000 0.324 80 Y C -0.559 175.347 175.900 0.010 0.000 1.093 80 Y CA -0.519 57.584 58.100 0.005 0.000 1.103 80 Y CB 0.816 39.279 38.460 0.005 0.000 1.183 80 Y HN 0.773 nan 8.280 nan 0.000 0.433 81 E N 4.426 124.331 120.200 -0.493 0.000 2.269 81 E HA -0.287 4.070 4.350 0.011 0.000 0.223 81 E C 1.101 177.609 176.600 -0.153 0.000 1.244 81 E CA 1.121 57.284 56.400 -0.394 0.000 0.713 81 E CB -1.334 28.005 29.700 -0.600 0.000 1.178 81 E HN 1.350 nan 8.360 nan 0.000 0.370 82 G N -1.706 107.045 108.800 -0.082 0.000 2.205 82 G HA2 -0.353 3.613 3.960 0.011 0.000 0.261 82 G HA3 -0.353 3.613 3.960 0.011 0.000 0.261 82 G C 0.369 175.270 174.900 0.002 0.000 0.980 82 G CA 0.208 45.290 45.100 -0.030 0.000 0.632 82 G HN 0.373 nan 8.290 nan 0.000 0.533 83 V N 1.324 121.252 119.914 0.023 0.000 2.472 83 V HA 0.705 4.832 4.120 0.011 0.000 0.290 83 V C 0.379 176.479 176.094 0.010 0.000 1.037 83 V CA 0.016 62.340 62.300 0.040 0.000 0.908 83 V CB 1.779 33.654 31.823 0.087 0.000 0.985 83 V HN 0.262 nan 8.190 nan 0.000 0.454 84 T N 3.258 117.780 114.554 -0.054 0.000 2.807 84 T HA 0.624 4.980 4.350 0.011 0.000 0.279 84 T C 0.231 174.733 174.700 -0.331 0.000 0.993 84 T CA -0.386 61.596 62.100 -0.196 0.000 0.970 84 T CB 1.587 70.285 68.868 -0.283 0.000 0.950 84 T HN 0.958 nan 8.240 nan 0.000 0.441 85 G N 1.786 110.398 108.800 -0.313 0.000 2.379 85 G HA2 0.588 4.555 3.960 0.011 0.000 0.327 85 G HA3 0.588 4.555 3.960 0.011 0.000 0.327 85 G C -1.446 173.233 174.900 -0.368 0.000 1.145 85 G CA -0.440 44.505 45.100 -0.258 0.000 0.905 85 G HN 0.590 nan 8.290 nan 0.000 0.466 86 Y N 0.741 121.036 120.300 -0.007 0.000 2.330 86 Y HA 0.612 5.168 4.550 0.010 0.000 0.336 86 Y C 0.908 176.748 175.900 -0.100 0.000 1.036 86 Y CA -0.215 57.867 58.100 -0.030 0.000 1.125 86 Y CB 2.302 40.700 38.460 -0.104 0.000 1.194 86 Y HN 0.713 nan 8.280 nan 0.000 0.469 87 G N 1.519 110.373 108.800 0.090 0.000 2.630 87 G HA2 0.665 4.632 3.960 0.011 0.000 0.296 87 G HA3 0.665 4.632 3.960 0.011 0.000 0.296 87 G C -1.768 173.141 174.900 0.015 0.000 1.285 87 G CA -0.811 44.299 45.100 0.017 0.000 0.958 87 G HN 0.543 nan 8.290 nan 0.000 0.479 88 E N -1.117 119.075 120.200 -0.013 0.000 2.363 88 E HA 0.576 4.933 4.350 0.011 0.000 0.281 88 E C -1.475 175.114 176.600 -0.020 0.000 0.953 88 E CA -0.981 55.413 56.400 -0.009 0.000 0.778 88 E CB 2.040 31.742 29.700 0.003 0.000 1.220 88 E HN 0.860 nan 8.360 nan 0.000 0.431 89 A N 2.392 125.201 122.820 -0.018 0.000 2.330 89 A HA 0.620 4.947 4.320 0.011 0.000 0.313 89 A C -0.993 176.582 177.584 -0.015 0.000 1.124 89 A CA -0.520 51.498 52.037 -0.031 0.000 0.774 89 A CB 1.889 20.861 19.000 -0.045 0.000 1.198 89 A HN 0.339 nan 8.150 nan 0.000 0.465 90 S N 1.854 117.540 115.700 -0.024 0.000 2.473 90 S HA 0.678 5.155 4.470 0.011 0.000 0.307 90 S C -0.759 173.815 174.600 -0.043 0.000 1.094 90 S CA -0.495 57.696 58.200 -0.016 0.000 1.070 90 S CB 0.256 63.450 63.200 -0.011 0.000 1.019 90 S HN 0.513 nan 8.310 nan 0.000 0.480 91 M N 5.929 125.504 119.600 -0.040 0.000 2.182 91 M HA 0.383 4.870 4.480 0.011 0.000 0.285 91 M C -2.698 173.547 176.300 -0.092 0.000 0.956 91 M CA -1.799 53.456 55.300 -0.074 0.000 0.878 91 M CB 1.110 33.675 32.600 -0.058 0.000 1.373 91 M HN 0.272 nan 8.290 nan 0.000 0.393 92 P HA 0.085 nan 4.420 nan 0.000 0.263 92 P C -1.882 175.245 177.300 -0.288 0.000 1.195 92 P CA -0.717 62.270 63.100 -0.188 0.000 0.762 92 P CB 0.371 31.839 31.700 -0.388 0.000 0.799 93 P HA -0.243 nan 4.420 nan 0.000 0.217 93 P C 1.071 178.235 177.300 -0.227 0.000 1.158 93 P CA 1.654 64.695 63.100 -0.099 0.000 0.887 93 P CB -0.608 31.118 31.700 0.043 0.000 0.792 94 Y N -2.049 118.112 120.300 -0.231 0.000 2.680 94 Y HA 0.073 4.630 4.550 0.012 0.000 0.303 94 Y C 1.473 177.305 175.900 -0.113 0.000 1.166 94 Y CA 0.353 58.307 58.100 -0.243 0.000 1.344 94 Y CB -1.529 36.762 38.460 -0.281 0.000 1.002 94 Y HN -0.076 nan 8.280 nan 0.000 0.537 95 L N 0.431 121.378 121.223 -0.461 0.000 2.592 95 L HA 0.333 4.680 4.340 0.011 0.000 0.227 95 L C 1.819 178.598 176.870 -0.152 0.000 1.127 95 L CA 0.647 55.321 54.840 -0.276 0.000 0.884 95 L CB -0.130 41.715 42.059 -0.356 0.000 1.065 95 L HN 0.638 nan 8.230 nan 0.000 0.457 96 G N -0.115 108.607 108.800 -0.131 0.000 2.258 96 G HA2 -0.239 3.727 3.960 0.011 0.000 0.233 96 G HA3 -0.239 3.727 3.960 0.011 0.000 0.233 96 G C 0.259 175.109 174.900 -0.083 0.000 1.006 96 G CA -0.196 44.850 45.100 -0.089 0.000 0.620 96 G HN 0.416 nan 8.290 nan 0.000 0.511 97 E N 0.742 120.883 120.200 -0.099 0.000 2.250 97 E HA 0.636 4.993 4.350 0.011 0.000 0.265 97 E C 0.425 176.989 176.600 -0.059 0.000 1.033 97 E CA 0.126 56.478 56.400 -0.080 0.000 0.888 97 E CB 1.469 31.111 29.700 -0.097 0.000 1.151 97 E HN 0.476 nan 8.360 nan 0.000 0.412 98 T N -3.334 111.200 114.554 -0.034 0.000 2.812 98 T HA 0.210 4.566 4.350 0.011 0.000 0.294 98 T C 0.819 175.523 174.700 0.008 0.000 1.159 98 T CA -0.799 61.295 62.100 -0.011 0.000 1.008 98 T CB 0.752 69.620 68.868 -0.000 0.000 1.289 98 T HN 0.107 nan 8.240 nan 0.000 0.514 99 V N 0.791 120.721 119.914 0.027 0.000 2.332 99 V HA -0.131 3.996 4.120 0.011 0.000 0.248 99 V C 2.779 178.908 176.094 0.059 0.000 1.055 99 V CA 2.519 64.849 62.300 0.049 0.000 1.038 99 V CB -0.913 30.948 31.823 0.064 0.000 0.651 99 V HN 1.045 nan 8.190 nan 0.000 0.450 100 E N 0.692 120.922 120.200 0.050 0.000 2.051 100 E HA -0.245 4.111 4.350 0.011 0.000 0.192 100 E C 2.383 179.014 176.600 0.052 0.000 0.991 100 E CA 1.814 58.247 56.400 0.055 0.000 0.799 100 E CB -0.172 29.554 29.700 0.043 0.000 0.748 100 E HN 0.732 nan 8.360 nan 0.000 0.449 101 S N -0.217 115.503 115.700 0.034 0.000 2.368 101 S HA -0.124 4.353 4.470 0.011 0.000 0.225 101 S C 2.116 176.746 174.600 0.050 0.000 1.030 101 S CA 1.313 59.533 58.200 0.033 0.000 0.999 101 S CB -0.505 62.696 63.200 0.001 0.000 0.844 101 S HN 0.173 nan 8.310 nan 0.000 0.459 102 V N 2.008 121.938 119.914 0.027 0.000 2.307 102 V HA -0.089 4.038 4.120 0.011 0.000 0.245 102 V C 2.784 178.895 176.094 0.029 0.000 1.045 102 V CA 1.763 64.075 62.300 0.021 0.000 1.024 102 V CB -0.714 31.103 31.823 -0.010 0.000 0.651 102 V HN 0.445 nan 8.190 nan 0.000 0.449 103 M N 0.163 119.799 119.600 0.059 0.000 2.117 103 M HA -0.125 4.361 4.480 0.011 0.000 0.262 103 M C 2.080 178.424 176.300 0.074 0.000 1.065 103 M CA 1.532 56.895 55.300 0.104 0.000 1.114 103 M CB -1.523 31.196 32.600 0.198 0.000 1.361 103 M HN 0.400 nan 8.290 nan 0.000 0.408 104 N N -0.047 118.700 118.700 0.080 0.000 2.188 104 N HA -0.132 4.615 4.740 0.011 0.000 0.184 104 N C 1.632 177.157 175.510 0.024 0.000 1.018 104 N CA 1.031 54.120 53.050 0.064 0.000 0.858 104 N CB -0.462 38.064 38.487 0.066 0.000 0.989 104 N HN 0.301 nan 8.380 nan 0.000 0.426 105 F N 1.843 121.741 119.950 -0.086 0.000 2.113 105 F HA 0.003 4.537 4.527 0.011 0.000 0.297 105 F C 2.113 177.808 175.800 -0.176 0.000 1.103 105 F CA 0.926 58.857 58.000 -0.115 0.000 1.248 105 F CB -0.353 38.574 39.000 -0.122 0.000 0.999 105 F HN -0.099 nan 8.300 nan 0.000 0.475 106 L N 0.324 121.410 121.223 -0.228 0.000 2.127 106 L HA -0.247 4.100 4.340 0.011 0.000 0.211 106 L C 2.241 178.831 176.870 -0.466 0.000 1.089 106 L CA 1.476 55.973 54.840 -0.571 0.000 0.757 106 L CB -0.708 40.595 42.059 -1.261 0.000 0.899 106 L HN 0.120 nan 8.230 nan 0.000 0.434 107 K N 0.126 120.405 120.400 -0.201 0.000 2.362 107 K HA -0.134 4.193 4.320 0.011 0.000 0.200 107 K C 1.822 178.399 176.600 -0.038 0.000 1.046 107 K CA 0.869 57.196 56.287 0.066 0.000 0.952 107 K CB 0.042 32.621 32.500 0.132 0.000 0.753 107 K HN 0.347 nan 8.250 nan 0.000 0.466 108 K N 0.455 120.729 120.400 -0.210 0.000 2.361 108 K HA 0.058 4.385 4.320 0.011 0.000 0.196 108 K C 0.203 176.686 176.600 -0.196 0.000 1.039 108 K CA 0.159 56.312 56.287 -0.224 0.000 1.001 108 K CB 0.513 32.789 32.500 -0.374 0.000 0.795 108 K HN -0.125 nan 8.250 nan 0.000 0.495 109 V N 3.306 123.077 119.914 -0.239 0.000 2.470 109 V HA 0.011 4.138 4.120 0.011 0.000 0.276 109 V C -0.034 176.148 176.094 0.147 0.000 1.040 109 V CA -0.504 61.761 62.300 -0.058 0.000 1.008 109 V CB 0.560 32.319 31.823 -0.107 0.000 0.990 109 V HN 0.218 nan 8.190 nan 0.000 0.477 110 N N 5.385 124.275 118.700 0.316 0.000 2.609 110 N HA 0.339 5.086 4.740 0.011 0.000 0.234 110 N C 0.228 175.891 175.510 0.255 0.000 1.001 110 N CA -0.316 52.858 53.050 0.208 0.000 0.926 110 N CB 1.233 39.783 38.487 0.106 0.000 1.130 110 N HN 0.639 nan 8.380 nan 0.000 0.510 111 L N 1.923 123.298 121.223 0.253 0.000 2.554 111 L HA 0.206 4.553 4.340 0.011 0.000 0.225 111 L C 1.509 178.521 176.870 0.236 0.000 1.104 111 L CA 0.226 55.266 54.840 0.332 0.000 0.866 111 L CB 0.216 42.410 42.059 0.226 0.000 1.047 111 L HN 0.467 nan 8.230 nan 0.000 0.468 112 E N 0.819 121.095 120.200 0.127 0.000 2.268 112 E HA -0.238 4.119 4.350 0.011 0.000 0.195 112 E C 1.847 178.450 176.600 0.005 0.000 0.995 112 E CA 0.921 57.365 56.400 0.074 0.000 0.836 112 E CB 0.076 29.806 29.700 0.049 0.000 0.763 112 E HN 0.608 nan 8.360 nan 0.000 0.491 113 Q N -0.039 119.697 119.800 -0.106 0.000 2.472 113 Q HA -0.031 4.316 4.340 0.011 0.000 0.208 113 Q C -0.172 175.583 176.000 -0.407 0.000 0.958 113 Q CA 0.438 56.063 55.803 -0.297 0.000 0.932 113 Q CB 0.025 28.474 28.738 -0.482 0.000 1.007 113 Q HN 0.060 nan 8.270 nan 0.000 0.508 114 F N 1.746 121.666 119.950 -0.050 0.000 2.411 114 F HA 0.243 4.776 4.527 0.010 0.000 0.352 114 F C 0.874 176.682 175.800 0.014 0.000 1.123 114 F CA -0.862 57.117 58.000 -0.036 0.000 1.044 114 F CB 1.973 40.943 39.000 -0.049 0.000 1.135 114 F HN 0.068 nan 8.300 nan 0.000 0.461 115 S N -0.515 115.302 115.700 0.194 0.000 2.540 115 S HA 0.107 4.584 4.470 0.011 0.000 0.218 115 S C -0.139 174.573 174.600 0.187 0.000 0.977 115 S CA -0.187 58.125 58.200 0.186 0.000 0.918 115 S CB -0.059 63.222 63.200 0.134 0.000 0.806 115 S HN 0.542 nan 8.310 nan 0.000 0.496 116 D N 1.999 122.472 120.400 0.121 0.000 2.473 116 D HA 0.364 5.011 4.640 0.011 0.000 0.253 116 D C -2.005 174.258 176.300 -0.062 0.000 1.233 116 D CA -2.186 51.831 54.000 0.027 0.000 0.908 116 D CB 2.174 43.027 40.800 0.090 0.000 1.170 116 D HN -0.051 nan 8.370 nan 0.000 0.558 117 P HA -0.075 nan 4.420 nan 0.000 0.225 117 P C 1.218 178.337 177.300 -0.302 0.000 1.148 117 P CA 0.448 63.352 63.100 -0.327 0.000 0.779 117 P CB 0.028 31.415 31.700 -0.521 0.000 0.780 118 F N 0.139 119.975 119.950 -0.190 0.000 2.699 118 F HA 0.012 4.546 4.527 0.012 0.000 0.298 118 F C 1.719 177.466 175.800 -0.089 0.000 1.154 118 F CA 0.575 58.506 58.000 -0.116 0.000 1.457 118 F CB -0.450 38.498 39.000 -0.086 0.000 1.106 118 F HN -0.142 nan 8.300 nan 0.000 0.585 119 Q N 1.324 121.140 119.800 0.027 0.000 2.945 119 Q HA 0.097 4.443 4.340 0.011 0.000 0.323 119 Q C 1.756 177.693 176.000 -0.105 0.000 1.188 119 Q CA 0.207 56.003 55.803 -0.011 0.000 0.929 119 Q CB -0.366 28.369 28.738 -0.006 0.000 1.531 119 Q HN 0.562 nan 8.270 nan 0.000 0.444 120 L N -0.444 120.722 121.223 -0.094 0.000 2.042 120 L HA -0.253 4.094 4.340 0.011 0.000 0.210 120 L C 2.256 179.078 176.870 -0.080 0.000 1.076 120 L CA 1.310 56.065 54.840 -0.143 0.000 0.749 120 L CB -0.210 41.749 42.059 -0.167 0.000 0.893 120 L HN 0.303 nan 8.230 nan 0.000 0.432 121 E N 0.736 120.927 120.200 -0.015 0.000 2.031 121 E HA -0.230 4.127 4.350 0.011 0.000 0.193 121 E C 1.717 178.319 176.600 0.005 0.000 0.994 121 E CA 1.817 58.226 56.400 0.014 0.000 0.800 121 E CB -0.066 29.660 29.700 0.044 0.000 0.752 121 E HN 0.343 nan 8.360 nan 0.000 0.447 122 D N -0.279 120.119 120.400 -0.002 0.000 2.097 122 D HA -0.103 4.544 4.640 0.011 0.000 0.197 122 D C 2.097 178.367 176.300 -0.050 0.000 0.984 122 D CA 1.179 55.195 54.000 0.028 0.000 0.826 122 D CB -0.235 40.614 40.800 0.082 0.000 0.973 122 D HN 0.287 nan 8.370 nan 0.000 0.460 123 I N 0.384 120.772 120.570 -0.303 0.000 2.179 123 I HA -0.227 3.949 4.170 0.011 0.000 0.242 123 I C 2.263 178.305 176.117 -0.125 0.000 1.088 123 I CA 0.847 61.823 61.300 -0.539 0.000 1.357 123 I CB -0.190 37.397 38.000 -0.689 0.000 1.051 123 I HN -0.019 nan 8.210 nan 0.000 0.409 124 L N -0.332 120.838 121.223 -0.088 0.000 2.291 124 L HA -0.140 4.207 4.340 0.011 0.000 0.214 124 L C 2.662 179.545 176.870 0.022 0.000 1.120 124 L CA 0.826 55.653 54.840 -0.021 0.000 0.799 124 L CB -0.481 41.565 42.059 -0.022 0.000 0.925 124 L HN 0.249 nan 8.230 nan 0.000 0.446 125 S N -0.422 115.306 115.700 0.047 0.000 2.371 125 S HA -0.233 4.244 4.470 0.011 0.000 0.224 125 S C 2.087 176.754 174.600 0.112 0.000 1.029 125 S CA 0.982 59.224 58.200 0.070 0.000 0.978 125 S CB -0.276 62.973 63.200 0.082 0.000 0.833 125 S HN 0.522 nan 8.310 nan 0.000 0.466 126 Y N 2.221 122.552 120.300 0.052 0.000 2.145 126 Y HA -0.075 4.481 4.550 0.010 0.000 0.286 126 Y C 2.116 178.071 175.900 0.092 0.000 1.145 126 Y CA 1.737 59.899 58.100 0.104 0.000 1.148 126 Y CB -0.879 37.712 38.460 0.218 0.000 0.981 126 Y HN 0.104 nan 8.280 nan 0.000 0.507 127 V N 0.933 120.738 119.914 -0.181 0.000 2.332 127 V HA -0.305 3.821 4.120 0.011 0.000 0.248 127 V C 2.173 178.249 176.094 -0.029 0.000 1.055 127 V CA 2.390 64.565 62.300 -0.209 0.000 1.038 127 V CB -0.831 30.998 31.823 0.010 0.000 0.651 127 V HN 0.441 nan 8.190 nan 0.000 0.450 128 D N 0.244 120.640 120.400 -0.007 0.000 2.178 128 D HA -0.141 4.506 4.640 0.011 0.000 0.201 128 D C 2.294 178.599 176.300 0.008 0.000 0.980 128 D CA 1.487 55.491 54.000 0.007 0.000 0.842 128 D CB -0.123 40.673 40.800 -0.006 0.000 0.948 128 D HN 0.554 nan 8.370 nan 0.000 0.472 129 S N -0.686 115.001 115.700 -0.021 0.000 2.507 129 S HA -0.068 4.409 4.470 0.011 0.000 0.235 129 S C 2.097 176.684 174.600 -0.022 0.000 0.988 129 S CA 0.286 58.480 58.200 -0.010 0.000 0.944 129 S CB -0.582 62.629 63.200 0.018 0.000 0.762 129 S HN 0.353 nan 8.310 nan 0.000 0.526 130 L N 1.689 122.879 121.223 -0.056 0.000 2.376 130 L HA 0.133 4.480 4.340 0.011 0.000 0.219 130 L C 1.144 178.071 176.870 0.095 0.000 1.133 130 L CA 0.586 55.394 54.840 -0.053 0.000 0.816 130 L CB -0.506 41.398 42.059 -0.258 0.000 0.933 130 L HN 0.616 nan 8.230 nan 0.000 0.449 131 S N -3.766 112.029 115.700 0.157 0.000 2.587 131 S HA 0.378 4.855 4.470 0.011 0.000 0.269 131 S C -2.524 172.098 174.600 0.037 0.000 1.154 131 S CA -1.006 57.267 58.200 0.122 0.000 0.824 131 S CB 1.481 64.812 63.200 0.219 0.000 1.118 131 S HN -0.304 nan 8.310 nan 0.000 0.462 132 P HA 0.168 nan 4.420 nan 0.000 0.218 132 P C 0.394 177.661 177.300 -0.054 0.000 1.152 132 P CA 1.088 64.176 63.100 -0.019 0.000 0.826 132 P CB 0.148 31.840 31.700 -0.015 0.000 0.790 133 K N -2.120 118.230 120.400 -0.082 0.000 4.260 133 K HA 0.149 4.476 4.320 0.011 0.000 0.295 133 K C -0.345 176.109 176.600 -0.244 0.000 1.029 133 K CA -0.459 55.749 56.287 -0.131 0.000 1.752 133 K CB -0.021 32.417 32.500 -0.102 0.000 3.226 133 K HN -0.290 nan 8.250 nan 0.000 0.891 134 D N 1.914 122.158 120.400 -0.260 0.000 2.701 134 D HA -0.148 4.499 4.640 0.011 0.000 0.235 134 D C 0.821 176.847 176.300 -0.456 0.000 1.155 134 D CA 1.198 54.951 54.000 -0.411 0.000 0.649 134 D CB -1.098 39.269 40.800 -0.722 0.000 1.050 134 D HN 0.675 nan 8.370 nan 0.000 0.425 135 T N -3.111 111.274 114.554 -0.282 0.000 2.833 135 T HA -0.033 4.324 4.350 0.011 0.000 0.269 135 T C 1.991 176.568 174.700 -0.205 0.000 1.054 135 T CA 1.322 63.285 62.100 -0.228 0.000 1.135 135 T CB 0.028 68.806 68.868 -0.150 0.000 0.869 135 T HN 0.351 nan 8.240 nan 0.000 0.466 136 A N 1.734 124.440 122.820 -0.190 0.000 1.897 136 A HA 0.474 4.800 4.320 0.011 0.000 0.215 136 A C 2.835 180.323 177.584 -0.159 0.000 1.181 136 A CA 1.527 53.478 52.037 -0.144 0.000 0.620 136 A CB -1.341 17.588 19.000 -0.118 0.000 0.821 136 A HN 0.725 nan 8.150 nan 0.000 0.443 137 A N 0.063 122.743 122.820 -0.234 0.000 1.902 137 A HA -0.165 4.161 4.320 0.011 0.000 0.217 137 A C 2.103 179.570 177.584 -0.194 0.000 1.181 137 A CA 1.846 53.755 52.037 -0.213 0.000 0.623 137 A CB -0.421 18.401 19.000 -0.297 0.000 0.818 137 A HN 0.538 nan 8.150 nan 0.000 0.443 138 K N -0.322 119.871 120.400 -0.345 0.000 2.097 138 K HA -0.005 4.322 4.320 0.011 0.000 0.205 138 K C 2.275 178.823 176.600 -0.086 0.000 1.050 138 K CA 1.004 57.180 56.287 -0.185 0.000 0.938 138 K CB -0.311 32.038 32.500 -0.253 0.000 0.718 138 K HN 0.432 nan 8.250 nan 0.000 0.442 139 A N 1.622 124.380 122.820 -0.103 0.000 1.933 139 A HA -0.140 4.187 4.320 0.011 0.000 0.218 139 A C 2.371 179.930 177.584 -0.042 0.000 1.175 139 A CA 1.833 53.831 52.037 -0.064 0.000 0.628 139 A CB -0.669 18.291 19.000 -0.067 0.000 0.814 139 A HN 0.333 nan 8.150 nan 0.000 0.444 140 A N -0.501 122.292 122.820 -0.045 0.000 1.902 140 A HA -0.026 4.301 4.320 0.011 0.000 0.217 140 A C 2.225 179.805 177.584 -0.008 0.000 1.181 140 A CA 1.889 53.911 52.037 -0.026 0.000 0.623 140 A CB -0.908 18.074 19.000 -0.030 0.000 0.818 140 A HN 0.418 nan 8.150 nan 0.000 0.443 141 V N 0.855 120.771 119.914 0.002 0.000 2.358 141 V HA -0.233 3.893 4.120 0.011 0.000 0.246 141 V C 2.471 178.565 176.094 0.001 0.000 1.047 141 V CA 2.180 64.487 62.300 0.013 0.000 1.035 141 V CB -0.750 31.096 31.823 0.039 0.000 0.658 141 V HN 0.743 nan 8.190 nan 0.000 0.452 142 D N 0.500 120.906 120.400 0.011 0.000 2.104 142 D HA -0.196 4.451 4.640 0.011 0.000 0.194 142 D C 2.069 178.441 176.300 0.120 0.000 0.994 142 D CA 1.841 55.878 54.000 0.061 0.000 0.830 142 D CB -0.072 40.756 40.800 0.047 0.000 0.959 142 D HN 0.450 nan 8.370 nan 0.000 0.452 143 I N 1.205 121.790 120.570 0.024 0.000 2.179 143 I HA -0.259 3.918 4.170 0.011 0.000 0.242 143 I C 2.817 178.932 176.117 -0.003 0.000 1.088 143 I CA 1.222 62.514 61.300 -0.013 0.000 1.357 143 I CB -0.375 37.598 38.000 -0.045 0.000 1.051 143 I HN 0.016 nan 8.210 nan 0.000 0.409 144 A N 0.838 123.652 122.820 -0.010 0.000 1.902 144 A HA -0.167 4.160 4.320 0.011 0.000 0.217 144 A C 2.317 179.867 177.584 -0.057 0.000 1.181 144 A CA 1.469 53.490 52.037 -0.026 0.000 0.623 144 A CB -0.847 18.145 19.000 -0.014 0.000 0.818 144 A HN 0.390 nan 8.150 nan 0.000 0.443 145 L N -1.495 119.681 121.223 -0.078 0.000 2.093 145 L HA -0.172 4.174 4.340 0.011 0.000 0.208 145 L C 2.646 179.377 176.870 -0.232 0.000 1.085 145 L CA 1.237 55.971 54.840 -0.176 0.000 0.755 145 L CB -0.665 41.254 42.059 -0.232 0.000 0.904 145 L HN 0.503 nan 8.230 nan 0.000 0.435 146 H N -1.027 117.923 119.070 -0.200 0.000 2.389 146 H HA -0.178 4.384 4.556 0.011 0.000 0.299 146 H C 1.755 177.115 175.328 0.054 0.000 1.081 146 H CA 1.797 57.702 56.048 -0.237 0.000 1.345 146 H CB 0.067 29.397 29.762 -0.720 0.000 1.393 146 H HN 0.356 nan 8.280 nan 0.000 0.520 147 D N 0.769 121.218 120.400 0.083 0.000 2.097 147 D HA -0.131 4.515 4.640 0.011 0.000 0.195 147 D C 2.290 178.608 176.300 0.030 0.000 0.989 147 D CA 0.464 54.512 54.000 0.080 0.000 0.827 147 D CB -0.149 40.669 40.800 0.031 0.000 0.966 147 D HN 0.139 nan 8.370 nan 0.000 0.456 148 L N 0.018 121.214 121.223 -0.045 0.000 1.994 148 L HA -0.110 4.237 4.340 0.011 0.000 0.208 148 L C 2.344 179.122 176.870 -0.154 0.000 1.071 148 L CA 1.477 56.261 54.840 -0.093 0.000 0.745 148 L CB -0.786 41.197 42.059 -0.128 0.000 0.892 148 L HN 0.009 nan 8.230 nan 0.000 0.431 149 V N 0.266 120.034 119.914 -0.243 0.000 2.343 149 V HA -0.224 3.903 4.120 0.011 0.000 0.247 149 V C 2.623 178.560 176.094 -0.262 0.000 1.051 149 V CA 1.825 63.837 62.300 -0.480 0.000 1.036 149 V CB -1.597 29.921 31.823 -0.508 0.000 0.654 149 V HN 0.657 nan 8.190 nan 0.000 0.451 150 G N -0.515 108.245 108.800 -0.067 0.000 2.422 150 G HA2 -0.247 3.719 3.960 0.011 0.000 0.218 150 G HA3 -0.247 3.719 3.960 0.011 0.000 0.218 150 G C 1.673 176.485 174.900 -0.146 0.000 1.146 150 G CA 0.820 45.778 45.100 -0.237 0.000 0.769 150 G HN 0.475 nan 8.290 nan 0.000 0.547 151 K N -0.237 120.126 120.400 -0.062 0.000 2.097 151 K HA 0.134 4.461 4.320 0.011 0.000 0.205 151 K C 2.428 179.028 176.600 -0.001 0.000 1.050 151 K CA 0.541 56.813 56.287 -0.024 0.000 0.938 151 K CB -0.210 32.294 32.500 0.007 0.000 0.718 151 K HN 0.262 nan 8.250 nan 0.000 0.442 152 L N 0.595 121.824 121.223 0.010 0.000 2.201 152 L HA -0.122 4.225 4.340 0.011 0.000 0.212 152 L C 1.995 178.948 176.870 0.138 0.000 1.105 152 L CA 0.827 55.737 54.840 0.117 0.000 0.775 152 L CB -0.155 42.025 42.059 0.203 0.000 0.913 152 L HN 0.169 nan 8.230 nan 0.000 0.440 153 L N -0.653 120.614 121.223 0.074 0.000 2.509 153 L HA 0.150 4.497 4.340 0.011 0.000 0.222 153 L C 1.312 178.144 176.870 -0.064 0.000 1.123 153 L CA 0.459 55.311 54.840 0.019 0.000 0.856 153 L CB -0.244 41.781 42.059 -0.056 0.000 0.985 153 L HN 0.442 nan 8.230 nan 0.000 0.456 154 G N 0.725 109.483 108.800 -0.071 0.000 2.225 154 G HA2 -0.138 3.829 3.960 0.011 0.000 0.264 154 G HA3 -0.138 3.829 3.960 0.011 0.000 0.264 154 G C 0.037 174.856 174.900 -0.135 0.000 1.060 154 G CA 0.244 45.297 45.100 -0.078 0.000 0.833 154 G HN 0.574 nan 8.290 nan 0.000 0.498 155 A N -0.429 122.263 122.820 -0.214 0.000 2.574 155 A HA 0.945 5.271 4.320 0.011 0.000 0.297 155 A C -2.798 174.541 177.584 -0.408 0.000 1.062 155 A CA -1.106 50.748 52.037 -0.306 0.000 0.686 155 A CB 2.497 21.283 19.000 -0.357 0.000 1.285 155 A HN 0.217 nan 8.150 nan 0.000 0.403 156 P HA 0.151 nan 4.420 nan 0.000 0.277 156 P C -0.047 176.890 177.300 -0.605 0.000 1.240 156 P CA -0.215 62.648 63.100 -0.396 0.000 0.798 156 P CB 0.654 32.167 31.700 -0.312 0.000 0.979 157 W N 0.849 121.881 121.300 -0.447 0.000 2.392 157 W HA -0.168 4.499 4.660 0.011 0.000 0.279 157 W C 2.548 178.717 176.519 -0.584 0.000 1.225 157 W CA 1.006 57.919 57.345 -0.720 0.000 1.233 157 W CB -1.240 27.603 29.460 -1.029 0.000 1.122 157 W HN 0.480 nan 8.180 nan 0.000 0.561 158 Y N 0.358 120.638 120.300 -0.033 0.000 2.274 158 Y HA -0.129 4.428 4.550 0.011 0.000 0.290 158 Y C 2.085 178.010 175.900 0.043 0.000 1.145 158 Y CA 1.790 59.955 58.100 0.109 0.000 1.203 158 Y CB -1.244 37.272 38.460 0.093 0.000 0.984 158 Y HN -0.037 nan 8.280 nan 0.000 0.533 159 K N 0.854 120.770 120.400 -0.807 0.000 2.076 159 K HA -0.002 4.324 4.320 0.011 0.000 0.204 159 K C 1.931 178.345 176.600 -0.311 0.000 1.051 159 K CA 1.364 57.325 56.287 -0.543 0.000 0.949 159 K CB -0.218 31.833 32.500 -0.749 0.000 0.726 159 K HN 0.452 nan 8.250 nan 0.000 0.443 160 I N -0.046 120.235 120.570 -0.481 0.000 2.286 160 I HA -0.251 3.926 4.170 0.011 0.000 0.248 160 I C 1.531 177.562 176.117 -0.143 0.000 1.115 160 I CA 0.826 61.841 61.300 -0.476 0.000 1.392 160 I CB -0.210 37.151 38.000 -1.064 0.000 1.065 160 I HN 0.341 nan 8.210 nan 0.000 0.418 161 W N 0.993 122.226 121.300 -0.112 0.000 3.077 161 W HA 0.206 4.873 4.660 0.011 0.000 0.245 161 W C 1.637 178.188 176.519 0.054 0.000 1.316 161 W CA 0.989 58.294 57.345 -0.067 0.000 1.537 161 W CB -1.053 28.154 29.460 -0.422 0.000 1.131 161 W HN 0.355 nan 8.180 nan 0.000 0.695 162 G N 1.005 109.940 108.800 0.225 0.000 2.160 162 G HA2 -0.287 3.680 3.960 0.011 0.000 0.244 162 G HA3 -0.287 3.680 3.960 0.011 0.000 0.244 162 G C -0.074 174.968 174.900 0.237 0.000 1.022 162 G CA -0.096 45.124 45.100 0.199 0.000 0.741 162 G HN 0.156 nan 8.290 nan 0.000 0.508 163 L N -0.392 121.005 121.223 0.289 0.000 2.375 163 L HA 0.506 4.853 4.340 0.011 0.000 0.268 163 L C 0.510 177.547 176.870 0.277 0.000 1.058 163 L CA -1.247 53.769 54.840 0.293 0.000 0.803 163 L CB 1.125 43.378 42.059 0.324 0.000 1.212 163 L HN 0.125 nan 8.230 nan 0.000 0.451 164 N N 1.450 120.252 118.700 0.170 0.000 2.420 164 N HA 0.053 4.799 4.740 0.011 0.000 0.249 164 N C 0.693 176.190 175.510 -0.021 0.000 1.033 164 N CA -0.286 52.819 53.050 0.092 0.000 0.944 164 N CB 1.195 39.722 38.487 0.067 0.000 1.113 164 N HN 0.618 nan 8.380 nan 0.000 0.502 165 K N 2.387 122.672 120.400 -0.191 0.000 2.280 165 K HA -0.059 4.268 4.320 0.011 0.000 0.202 165 K C 0.252 176.732 176.600 -0.200 0.000 1.047 165 K CA 1.031 57.069 56.287 -0.413 0.000 0.942 165 K CB 0.242 32.250 32.500 -0.821 0.000 0.739 165 K HN 0.311 nan 8.250 nan 0.000 0.457 166 E N 1.500 121.636 120.200 -0.107 0.000 2.478 166 E HA -0.039 4.318 4.350 0.011 0.000 0.198 166 E C 0.720 177.293 176.600 -0.044 0.000 1.046 166 E CA 0.765 57.126 56.400 -0.065 0.000 0.870 166 E CB 0.178 29.857 29.700 -0.035 0.000 0.818 166 E HN 0.443 nan 8.360 nan 0.000 0.527 167 K N 1.122 121.502 120.400 -0.033 0.000 2.410 167 K HA 0.054 4.381 4.320 0.011 0.000 0.200 167 K C 0.357 176.949 176.600 -0.013 0.000 1.023 167 K CA -0.027 56.254 56.287 -0.010 0.000 1.149 167 K CB 0.302 32.815 32.500 0.021 0.000 0.859 167 K HN 0.085 nan 8.250 nan 0.000 0.514 168 T N 1.199 115.730 114.554 -0.039 0.000 2.903 168 T HA 0.121 4.478 4.350 0.011 0.000 0.314 168 T C -1.969 172.715 174.700 -0.027 0.000 1.078 168 T CA -1.296 60.782 62.100 -0.037 0.000 1.114 168 T CB 0.760 69.590 68.868 -0.065 0.000 0.987 168 T HN -0.025 nan 8.240 nan 0.000 0.548 169 P HA 0.327 nan 4.420 nan 0.000 0.281 169 P C -0.666 176.636 177.300 0.004 0.000 1.281 169 P CA -0.778 62.309 63.100 -0.021 0.000 0.811 169 P CB 0.917 32.602 31.700 -0.026 0.000 1.154 170 S N -0.464 115.247 115.700 0.020 0.000 2.565 170 S HA 0.311 4.787 4.470 0.011 0.000 0.274 170 S C 0.389 175.054 174.600 0.109 0.000 1.309 170 S CA -0.073 58.168 58.200 0.068 0.000 1.043 170 S CB 0.192 63.440 63.200 0.081 0.000 0.939 170 S HN 0.542 nan 8.310 nan 0.000 0.504 171 T N 2.404 117.057 114.554 0.165 0.000 2.907 171 T HA 0.493 4.850 4.350 0.011 0.000 0.284 171 T C 0.343 175.170 174.700 0.211 0.000 1.004 171 T CA -0.744 61.461 62.100 0.175 0.000 1.063 171 T CB 0.388 69.370 68.868 0.190 0.000 0.992 171 T HN 0.694 nan 8.240 nan 0.000 0.483 172 T N 2.033 116.655 114.554 0.114 0.000 2.816 172 T HA 0.600 4.956 4.350 0.011 0.000 0.282 172 T C -0.704 173.948 174.700 -0.081 0.000 0.993 172 T CA -0.632 61.492 62.100 0.039 0.000 0.994 172 T CB 0.593 69.467 68.868 0.010 0.000 1.025 172 T HN 0.500 nan 8.240 nan 0.000 0.529 173 F N 0.001 119.680 119.950 -0.451 0.000 2.581 173 F HA 0.472 5.006 4.527 0.011 0.000 0.311 173 F C -0.379 175.234 175.800 -0.310 0.000 1.113 173 F CA -0.689 56.932 58.000 -0.631 0.000 0.935 173 F CB 2.010 40.089 39.000 -1.534 0.000 1.232 173 F HN 0.692 nan 8.300 nan 0.000 0.445 174 T N 6.315 120.455 114.554 -0.691 0.000 2.856 174 T HA 0.465 4.821 4.350 0.011 0.000 0.292 174 T C -0.262 174.253 174.700 -0.308 0.000 0.980 174 T CA -0.289 61.583 62.100 -0.382 0.000 1.091 174 T CB 0.631 69.345 68.868 -0.256 0.000 0.936 174 T HN 0.238 nan 8.240 nan 0.000 0.503 175 I N 3.591 124.087 120.570 -0.123 0.000 2.306 175 I HA 0.302 4.479 4.170 0.011 0.000 0.288 175 I C 1.165 177.248 176.117 -0.057 0.000 1.036 175 I CA -0.552 60.719 61.300 -0.048 0.000 1.221 175 I CB 0.360 38.365 38.000 0.007 0.000 1.385 175 I HN 0.688 nan 8.210 nan 0.000 0.472 176 G N 6.876 115.639 108.800 -0.062 0.000 2.527 176 G HA2 0.431 4.398 3.960 0.011 0.000 0.248 176 G HA3 0.431 4.398 3.960 0.011 0.000 0.248 176 G C 0.186 175.058 174.900 -0.047 0.000 1.231 176 G CA -0.571 44.490 45.100 -0.066 0.000 0.838 176 G HN 0.539 nan 8.290 nan 0.000 0.570 177 I N 1.390 121.926 120.570 -0.057 0.000 2.648 177 I HA 0.182 4.359 4.170 0.011 0.000 0.284 177 I C 0.326 176.422 176.117 -0.035 0.000 1.153 177 I CA 0.545 61.821 61.300 -0.039 0.000 1.426 177 I CB 0.690 38.662 38.000 -0.046 0.000 1.381 177 I HN 0.428 nan 8.210 nan 0.000 0.571 178 D N 2.276 122.665 120.400 -0.020 0.000 2.879 178 D HA 0.103 4.750 4.640 0.011 0.000 0.346 178 D C -0.937 175.359 176.300 -0.007 0.000 1.390 178 D CA -0.278 53.712 54.000 -0.017 0.000 0.838 178 D CB 1.431 42.219 40.800 -0.019 0.000 1.416 178 D HN 0.522 nan 8.370 nan 0.000 0.493 179 T N -0.680 113.871 114.554 -0.005 0.000 2.903 179 T HA 0.253 4.610 4.350 0.011 0.000 0.314 179 T C -1.806 172.898 174.700 0.007 0.000 1.078 179 T CA -0.662 61.439 62.100 0.001 0.000 1.114 179 T CB 1.027 69.895 68.868 0.000 0.000 0.987 179 T HN 0.086 nan 8.240 nan 0.000 0.548 180 P HA -0.139 nan 4.420 nan 0.000 0.216 180 P C 1.276 178.587 177.300 0.017 0.000 1.154 180 P CA 1.191 64.302 63.100 0.018 0.000 0.865 180 P CB 0.025 31.737 31.700 0.020 0.000 0.789 181 D N -0.987 119.421 120.400 0.013 0.000 2.117 181 D HA -0.104 4.543 4.640 0.011 0.000 0.197 181 D C 1.987 178.294 176.300 0.012 0.000 0.987 181 D CA 1.155 55.162 54.000 0.013 0.000 0.829 181 D CB -0.592 40.214 40.800 0.010 0.000 0.961 181 D HN 0.031 nan 8.370 nan 0.000 0.460 182 V N 0.975 120.893 119.914 0.007 0.000 2.358 182 V HA -0.177 3.950 4.120 0.011 0.000 0.246 182 V C 2.729 178.829 176.094 0.009 0.000 1.047 182 V CA 0.856 63.158 62.300 0.003 0.000 1.035 182 V CB -0.412 31.407 31.823 -0.007 0.000 0.658 182 V HN 0.028 nan 8.190 nan 0.000 0.452 183 V N 0.015 119.936 119.914 0.012 0.000 2.287 183 V HA -0.289 3.837 4.120 0.011 0.000 0.248 183 V C 2.624 178.736 176.094 0.030 0.000 1.053 183 V CA 2.202 64.513 62.300 0.020 0.000 1.027 183 V CB -0.781 31.055 31.823 0.022 0.000 0.646 183 V HN 0.463 nan 8.190 nan 0.000 0.447 184 R N -0.200 120.317 120.500 0.029 0.000 2.081 184 R HA -0.135 4.211 4.340 0.011 0.000 0.235 184 R C 2.425 178.746 176.300 0.034 0.000 1.131 184 R CA 1.483 57.603 56.100 0.033 0.000 0.960 184 R CB -0.573 29.745 30.300 0.029 0.000 0.856 184 R HN 0.559 nan 8.270 nan 0.000 0.436 185 A N 1.461 124.298 122.820 0.028 0.000 1.873 185 A HA -0.150 4.177 4.320 0.011 0.000 0.215 185 A C 1.895 179.502 177.584 0.039 0.000 1.186 185 A CA 1.233 53.287 52.037 0.028 0.000 0.616 185 A CB -0.186 18.826 19.000 0.019 0.000 0.823 185 A HN 0.050 nan 8.150 nan 0.000 0.442 186 K N -0.344 120.081 120.400 0.041 0.000 2.097 186 K HA -0.083 4.244 4.320 0.011 0.000 0.206 186 K C 2.056 178.713 176.600 0.095 0.000 1.049 186 K CA 1.739 58.064 56.287 0.064 0.000 0.933 186 K CB -1.026 31.505 32.500 0.052 0.000 0.717 186 K HN 0.522 nan 8.250 nan 0.000 0.442 187 T N 1.580 116.181 114.554 0.079 0.000 2.737 187 T HA -0.090 4.267 4.350 0.011 0.000 0.265 187 T C 1.855 176.608 174.700 0.088 0.000 1.038 187 T CA 1.323 63.477 62.100 0.090 0.000 1.144 187 T CB -0.012 68.898 68.868 0.069 0.000 0.866 187 T HN 0.274 nan 8.240 nan 0.000 0.434 188 K N 0.929 121.369 120.400 0.065 0.000 2.148 188 K HA -0.060 4.267 4.320 0.011 0.000 0.204 188 K C 2.371 179.005 176.600 0.057 0.000 1.050 188 K CA 1.099 57.419 56.287 0.055 0.000 0.942 188 K CB -0.061 32.463 32.500 0.040 0.000 0.724 188 K HN 0.453 nan 8.250 nan 0.000 0.446 189 E N -0.026 120.213 120.200 0.064 0.000 2.150 189 E HA -0.173 4.183 4.350 0.011 0.000 0.193 189 E C 2.206 178.848 176.600 0.069 0.000 0.985 189 E CA 1.422 57.858 56.400 0.060 0.000 0.814 189 E CB -0.024 29.714 29.700 0.065 0.000 0.752 189 E HN 0.540 nan 8.360 nan 0.000 0.466 190 C N -1.316 118.051 119.300 0.112 0.000 2.935 190 C HA 0.516 4.983 4.460 0.011 0.000 0.308 190 C C 2.714 177.821 174.990 0.195 0.000 1.263 190 C CA 0.054 59.157 59.018 0.142 0.000 1.738 190 C CB -0.190 27.668 27.740 0.196 0.000 2.237 190 C HN 0.300 nan 8.230 nan 0.000 0.600 191 A N 2.089 125.005 122.820 0.161 0.000 1.971 191 A HA -0.003 4.323 4.320 0.011 0.000 0.222 191 A C 2.412 180.055 177.584 0.100 0.000 1.182 191 A CA 2.485 54.611 52.037 0.148 0.000 0.649 191 A CB -1.633 17.426 19.000 0.098 0.000 0.818 191 A HN 0.924 nan 8.150 nan 0.000 0.458 192 G N -1.358 107.466 108.800 0.041 0.000 2.679 192 G HA2 0.113 4.079 3.960 0.011 0.000 0.212 192 G HA3 0.113 4.079 3.960 0.011 0.000 0.212 192 G C 1.218 176.063 174.900 -0.091 0.000 1.137 192 G CA 0.776 45.867 45.100 -0.014 0.000 0.787 192 G HN 0.472 nan 8.290 nan 0.000 0.534 193 L N -1.176 119.948 121.223 -0.165 0.000 2.664 193 L HA 0.440 4.787 4.340 0.011 0.000 0.233 193 L C -0.237 176.155 176.870 -0.797 0.000 1.113 193 L CA -0.182 54.365 54.840 -0.488 0.000 0.896 193 L CB 0.297 41.944 42.059 -0.687 0.000 1.163 193 L HN 0.020 nan 8.230 nan 0.000 0.497 194 F N -1.302 118.622 119.950 -0.043 0.000 2.593 194 F HA 0.303 4.837 4.527 0.011 0.000 0.320 194 F C 0.885 176.696 175.800 0.017 0.000 1.060 194 F CA -0.734 57.263 58.000 -0.005 0.000 0.940 194 F CB 1.285 40.303 39.000 0.030 0.000 1.268 194 F HN -0.228 nan 8.300 nan 0.000 0.475 195 N N 0.593 119.425 118.700 0.219 0.000 2.254 195 N HA 0.316 5.063 4.740 0.011 0.000 0.190 195 N C -0.745 174.854 175.510 0.149 0.000 1.107 195 N CA 0.208 53.339 53.050 0.135 0.000 0.869 195 N CB 1.524 40.064 38.487 0.089 0.000 0.983 195 N HN 0.407 nan 8.380 nan 0.000 0.487 196 I N 0.630 121.316 120.570 0.193 0.000 2.787 196 I HA 0.306 4.483 4.170 0.011 0.000 0.294 196 I C -1.929 174.268 176.117 0.134 0.000 1.365 196 I CA -0.722 60.670 61.300 0.153 0.000 1.029 196 I CB 1.756 39.854 38.000 0.163 0.000 1.313 196 I HN -0.194 nan 8.210 nan 0.000 0.431 197 L N 5.999 127.277 121.223 0.090 0.000 2.333 197 L HA 0.575 4.922 4.340 0.011 0.000 0.269 197 L C -0.659 176.219 176.870 0.013 0.000 1.010 197 L CA -0.790 54.079 54.840 0.048 0.000 0.818 197 L CB 1.952 44.048 42.059 0.062 0.000 1.306 197 L HN 0.500 nan 8.230 nan 0.000 0.430 198 K N 1.520 121.903 120.400 -0.029 0.000 2.207 198 K HA 0.747 5.074 4.320 0.011 0.000 0.255 198 K C -1.651 174.922 176.600 -0.045 0.000 0.941 198 K CA -0.521 55.739 56.287 -0.045 0.000 0.825 198 K CB 1.983 34.441 32.500 -0.070 0.000 1.119 198 K HN 0.383 nan 8.250 nan 0.000 0.430 199 V N 3.705 123.601 119.914 -0.031 0.000 2.686 199 V HA 0.305 4.432 4.120 0.011 0.000 0.306 199 V C -0.989 175.085 176.094 -0.034 0.000 1.065 199 V CA -1.027 61.260 62.300 -0.021 0.000 0.894 199 V CB 1.851 33.686 31.823 0.020 0.000 1.004 199 V HN 0.761 nan 8.190 nan 0.000 0.424 200 K N 4.925 125.291 120.400 -0.056 0.000 2.267 200 K HA 0.620 4.946 4.320 0.011 0.000 0.282 200 K C -0.610 175.952 176.600 -0.063 0.000 1.078 200 K CA -0.193 56.044 56.287 -0.082 0.000 0.903 200 K CB 0.950 33.381 32.500 -0.116 0.000 1.111 200 K HN 0.489 nan 8.250 nan 0.000 0.475 201 L N 0.092 121.273 121.223 -0.070 0.000 2.902 201 L HA 0.468 4.814 4.340 0.011 0.000 0.229 201 L C 1.336 178.134 176.870 -0.120 0.000 1.324 201 L CA -0.466 54.363 54.840 -0.018 0.000 1.230 201 L CB 0.465 42.592 42.059 0.114 0.000 2.134 201 L HN 0.891 nan 8.230 nan 0.000 0.567 202 G N -0.309 108.456 108.800 -0.059 0.000 2.141 202 G HA2 -0.207 3.759 3.960 0.011 0.000 0.242 202 G HA3 -0.207 3.759 3.960 0.011 0.000 0.242 202 G C 0.191 175.098 174.900 0.012 0.000 0.982 202 G CA 0.136 45.138 45.100 -0.163 0.000 0.662 202 G HN 0.417 nan 8.290 nan 0.000 0.527 203 R N -0.072 120.464 120.500 0.060 0.000 2.596 203 R HA 0.620 4.967 4.340 0.011 0.000 0.216 203 R C 1.203 177.548 176.300 0.074 0.000 1.348 203 R CA -0.077 56.045 56.100 0.038 0.000 1.009 203 R CB 0.051 30.356 30.300 0.009 0.000 1.947 203 R HN 0.049 nan 8.270 nan 0.000 0.526 204 D N 0.038 120.460 120.400 0.037 0.000 2.360 204 D HA 0.014 4.661 4.640 0.011 0.000 0.210 204 D C -0.185 176.130 176.300 0.024 0.000 1.047 204 D CA 0.413 54.429 54.000 0.028 0.000 0.854 204 D CB 0.260 41.062 40.800 0.003 0.000 0.936 204 D HN 0.425 nan 8.370 nan 0.000 0.514 205 N N 0.529 119.247 118.700 0.031 0.000 2.517 205 N HA 0.001 4.748 4.740 0.011 0.000 0.285 205 N C 0.207 175.741 175.510 0.041 0.000 1.528 205 N CA -0.194 52.870 53.050 0.023 0.000 0.892 205 N CB 0.664 39.160 38.487 0.016 0.000 1.356 205 N HN -0.278 nan 8.380 nan 0.000 0.495 206 D N 1.846 122.286 120.400 0.066 0.000 2.092 206 D HA -0.153 4.494 4.640 0.011 0.000 0.193 206 D C 1.522 177.865 176.300 0.073 0.000 0.994 206 D CA 1.505 55.566 54.000 0.102 0.000 0.828 206 D CB 0.292 41.204 40.800 0.187 0.000 0.963 206 D HN 0.402 nan 8.370 nan 0.000 0.450 207 K N 0.438 120.793 120.400 -0.075 0.000 2.032 207 K HA -0.166 4.160 4.320 0.011 0.000 0.209 207 K C 2.140 178.803 176.600 0.105 0.000 1.048 207 K CA 1.041 57.229 56.287 -0.165 0.000 0.927 207 K CB -0.127 32.054 32.500 -0.531 0.000 0.712 207 K HN 0.223 nan 8.250 nan 0.000 0.441 208 E N 0.755 120.986 120.200 0.053 0.000 2.077 208 E HA -0.241 4.115 4.350 0.011 0.000 0.193 208 E C 2.071 178.731 176.600 0.100 0.000 0.989 208 E CA 1.103 57.550 56.400 0.079 0.000 0.800 208 E CB 0.015 29.741 29.700 0.042 0.000 0.746 208 E HN 0.093 nan 8.360 nan 0.000 0.452 209 M N 0.740 120.396 119.600 0.093 0.000 2.080 209 M HA -0.168 4.319 4.480 0.011 0.000 0.260 209 M C 1.877 178.249 176.300 0.120 0.000 1.068 209 M CA 1.362 56.715 55.300 0.089 0.000 1.109 209 M CB -0.212 32.434 32.600 0.076 0.000 1.342 209 M HN 0.188 nan 8.290 nan 0.000 0.405 210 I N 0.086 120.769 120.570 0.188 0.000 2.226 210 I HA -0.250 3.927 4.170 0.011 0.000 0.245 210 I C 2.169 178.385 176.117 0.166 0.000 1.100 210 I CA 1.596 63.020 61.300 0.207 0.000 1.374 210 I CB -1.536 36.681 38.000 0.362 0.000 1.057 210 I HN 0.439 nan 8.210 nan 0.000 0.413 211 E N 0.192 120.521 120.200 0.215 0.000 2.106 211 E HA -0.157 4.199 4.350 0.011 0.000 0.192 211 E C 2.083 178.739 176.600 0.094 0.000 0.984 211 E CA 1.652 58.143 56.400 0.151 0.000 0.806 211 E CB -0.156 29.657 29.700 0.188 0.000 0.750 211 E HN 0.453 nan 8.360 nan 0.000 0.458 212 T N 1.674 116.281 114.554 0.089 0.000 2.708 212 T HA -0.123 4.233 4.350 0.011 0.000 0.266 212 T C 2.028 176.761 174.700 0.055 0.000 1.037 212 T CA 0.908 63.046 62.100 0.063 0.000 1.146 212 T CB -0.178 68.724 68.868 0.055 0.000 0.865 212 T HN 0.106 nan 8.240 nan 0.000 0.435 213 I N 0.644 121.251 120.570 0.061 0.000 2.226 213 I HA -0.144 4.032 4.170 0.011 0.000 0.245 213 I C 2.754 178.898 176.117 0.046 0.000 1.100 213 I CA 1.064 62.396 61.300 0.053 0.000 1.374 213 I CB -0.253 37.781 38.000 0.057 0.000 1.057 213 I HN 0.041 nan 8.210 nan 0.000 0.413 214 R N 1.375 121.901 120.500 0.043 0.000 2.241 214 R HA -0.118 4.228 4.340 0.011 0.000 0.224 214 R C 2.268 178.582 176.300 0.024 0.000 1.101 214 R CA 1.574 57.689 56.100 0.024 0.000 0.995 214 R CB -0.662 29.641 30.300 0.004 0.000 0.870 214 R HN 0.478 nan 8.270 nan 0.000 0.463 215 S N -1.357 114.363 115.700 0.033 0.000 2.522 215 S HA -0.043 4.434 4.470 0.011 0.000 0.227 215 S C 1.401 176.017 174.600 0.027 0.000 0.986 215 S CA 0.689 58.906 58.200 0.029 0.000 0.929 215 S CB 0.022 63.242 63.200 0.034 0.000 0.769 215 S HN 0.189 nan 8.310 nan 0.000 0.529 216 V N -3.496 116.436 119.914 0.031 0.000 3.451 216 V HA 0.494 4.621 4.120 0.011 0.000 0.288 216 V C 0.262 176.376 176.094 0.034 0.000 1.502 216 V CA 0.225 62.544 62.300 0.031 0.000 1.026 216 V CB 0.017 31.861 31.823 0.035 0.000 0.840 216 V HN 0.380 nan 8.190 nan 0.000 0.437 217 T N 1.350 115.924 114.554 0.034 0.000 2.889 217 T HA 0.427 4.783 4.350 0.011 0.000 0.315 217 T C -0.906 173.812 174.700 0.029 0.000 1.291 217 T CA 0.365 62.487 62.100 0.037 0.000 1.028 217 T CB 2.089 70.987 68.868 0.051 0.000 1.235 217 T HN 0.500 nan 8.240 nan 0.000 0.491 218 D N 3.161 123.578 120.400 0.028 0.000 2.395 218 D HA 0.138 4.784 4.640 0.011 0.000 0.213 218 D C 0.598 176.915 176.300 0.029 0.000 1.110 218 D CA -0.252 53.761 54.000 0.021 0.000 0.835 218 D CB -0.015 40.794 40.800 0.016 0.000 0.965 218 D HN 0.410 nan 8.370 nan 0.000 0.505 219 L N 1.927 123.176 121.223 0.044 0.000 2.461 219 L HA 0.188 4.535 4.340 0.011 0.000 0.272 219 L C -1.714 175.189 176.870 0.055 0.000 1.197 219 L CA -1.310 53.565 54.840 0.058 0.000 0.836 219 L CB 0.158 42.265 42.059 0.080 0.000 1.105 219 L HN -0.128 nan 8.230 nan 0.000 0.477 220 P HA 0.185 nan 4.420 nan 0.000 0.272 220 P C -0.848 176.494 177.300 0.069 0.000 1.223 220 P CA 0.077 63.217 63.100 0.067 0.000 0.784 220 P CB 1.050 32.805 31.700 0.091 0.000 0.923 221 I N 0.718 121.320 120.570 0.053 0.000 2.608 221 I HA 0.522 4.699 4.170 0.011 0.000 0.295 221 I C -0.069 176.058 176.117 0.017 0.000 1.049 221 I CA -1.076 60.248 61.300 0.041 0.000 1.063 221 I CB 2.197 40.219 38.000 0.037 0.000 1.248 221 I HN 0.314 nan 8.210 nan 0.000 0.424 222 A N 5.728 128.541 122.820 -0.012 0.000 2.318 222 A HA 0.807 5.134 4.320 0.011 0.000 0.324 222 A C -0.619 176.930 177.584 -0.057 0.000 1.170 222 A CA -0.558 51.426 52.037 -0.088 0.000 0.810 222 A CB 1.325 20.229 19.000 -0.160 0.000 1.198 222 A HN 0.575 nan 8.150 nan 0.000 0.484 223 V N -0.224 119.662 119.914 -0.047 0.000 2.628 223 V HA 0.755 4.882 4.120 0.011 0.000 0.306 223 V C -0.974 175.085 176.094 -0.059 0.000 1.045 223 V CA -0.770 61.519 62.300 -0.018 0.000 0.905 223 V CB 1.918 33.780 31.823 0.065 0.000 0.997 223 V HN 0.763 nan 8.190 nan 0.000 0.436 224 D N 2.943 123.291 120.400 -0.086 0.000 2.471 224 D HA 0.660 5.307 4.640 0.011 0.000 0.245 224 D C 0.582 176.759 176.300 -0.205 0.000 1.116 224 D CA 0.053 53.980 54.000 -0.121 0.000 0.853 224 D CB 1.999 42.741 40.800 -0.097 0.000 1.123 224 D HN 0.829 nan 8.370 nan 0.000 0.540 225 A N 3.805 126.419 122.820 -0.343 0.000 2.169 225 A HA 0.006 4.333 4.320 0.011 0.000 0.212 225 A C 0.899 178.229 177.584 -0.424 0.000 1.153 225 A CA 0.032 51.699 52.037 -0.616 0.000 0.756 225 A CB -0.296 17.918 19.000 -1.312 0.000 0.813 225 A HN 0.746 nan 8.150 nan 0.000 0.471 226 N N 0.161 118.708 118.700 -0.255 0.000 2.705 226 N HA -0.231 4.516 4.740 0.011 0.000 0.255 226 N C -0.376 175.036 175.510 -0.163 0.000 1.008 226 N CA 1.245 54.192 53.050 -0.171 0.000 0.742 226 N CB -1.465 36.925 38.487 -0.162 0.000 0.906 226 N HN 0.778 nan 8.380 nan 0.000 0.541 227 Q N -3.730 115.979 119.800 -0.151 0.000 2.468 227 Q HA -0.253 4.093 4.340 0.011 0.000 0.256 227 Q C 1.332 177.262 176.000 -0.117 0.000 0.984 227 Q CA 1.047 56.797 55.803 -0.089 0.000 1.110 227 Q CB -1.801 26.916 28.738 -0.036 0.000 1.527 227 Q HN 0.693 nan 8.270 nan 0.000 0.535 228 G N -0.606 108.035 108.800 -0.265 0.000 2.448 228 G HA2 -0.125 3.842 3.960 0.011 0.000 0.218 228 G HA3 -0.125 3.842 3.960 0.011 0.000 0.218 228 G C -0.004 174.887 174.900 -0.014 0.000 1.135 228 G CA 0.107 45.072 45.100 -0.224 0.000 0.784 228 G HN 0.292 nan 8.290 nan 0.000 0.543 229 W N 0.746 122.102 121.300 0.095 0.000 2.316 229 W HA 0.637 5.304 4.660 0.012 0.000 0.308 229 W C 0.192 176.769 176.519 0.097 0.000 1.106 229 W CA -1.419 56.013 57.345 0.145 0.000 1.262 229 W CB 1.407 30.995 29.460 0.214 0.000 1.233 229 W HN -0.056 nan 8.180 nan 0.000 0.447 230 K N 0.834 121.392 120.400 0.264 0.000 2.323 230 K HA -0.049 4.278 4.320 0.011 0.000 0.197 230 K C 0.108 176.778 176.600 0.116 0.000 1.043 230 K CA 0.522 56.893 56.287 0.140 0.000 0.997 230 K CB 0.096 32.637 32.500 0.068 0.000 0.807 230 K HN 0.230 nan 8.250 nan 0.000 0.497 231 D N 0.213 120.699 120.400 0.144 0.000 2.317 231 D HA 0.055 4.702 4.640 0.011 0.000 0.234 231 D C 1.018 177.406 176.300 0.146 0.000 1.112 231 D CA -0.379 53.677 54.000 0.093 0.000 0.840 231 D CB 0.842 41.680 40.800 0.063 0.000 1.078 231 D HN 0.081 nan 8.370 nan 0.000 0.486 232 R N 2.843 123.382 120.500 0.065 0.000 2.127 232 R HA -0.223 4.123 4.340 0.011 0.000 0.238 232 R C 1.514 177.973 176.300 0.264 0.000 1.134 232 R CA 1.081 57.265 56.100 0.140 0.000 0.975 232 R CB -0.217 30.072 30.300 -0.018 0.000 0.865 232 R HN 0.376 nan 8.270 nan 0.000 0.447 233 Q N 0.506 120.392 119.800 0.143 0.000 2.079 233 Q HA -0.192 4.155 4.340 0.011 0.000 0.200 233 Q C 1.772 177.871 176.000 0.165 0.000 0.974 233 Q CA 1.576 57.519 55.803 0.234 0.000 0.840 233 Q CB -0.486 28.326 28.738 0.123 0.000 0.898 233 Q HN 0.571 nan 8.270 nan 0.000 0.430 234 Y N 0.083 120.376 120.300 -0.011 0.000 2.145 234 Y HA -0.122 4.435 4.550 0.011 0.000 0.286 234 Y C 2.002 177.753 175.900 -0.249 0.000 1.145 234 Y CA 1.744 59.769 58.100 -0.126 0.000 1.148 234 Y CB -0.753 37.621 38.460 -0.142 0.000 0.981 234 Y HN 0.171 nan 8.280 nan 0.000 0.507 235 A N 0.176 122.904 122.820 -0.152 0.000 1.883 235 A HA -0.225 4.101 4.320 0.011 0.000 0.217 235 A C 2.214 179.644 177.584 -0.255 0.000 1.186 235 A CA 1.942 53.822 52.037 -0.262 0.000 0.624 235 A CB -1.333 17.814 19.000 0.244 0.000 0.822 235 A HN 0.541 nan 8.150 nan 0.000 0.444 236 L N 0.116 121.320 121.223 -0.031 0.000 2.046 236 L HA -0.162 4.185 4.340 0.011 0.000 0.208 236 L C 1.686 178.543 176.870 -0.022 0.000 1.077 236 L CA 2.507 57.340 54.840 -0.012 0.000 0.747 236 L CB -0.704 41.414 42.059 0.099 0.000 0.896 236 L HN 0.366 nan 8.230 nan 0.000 0.432 237 D N -0.827 119.538 120.400 -0.058 0.000 2.117 237 D HA -0.237 4.410 4.640 0.011 0.000 0.197 237 D C 2.139 178.348 176.300 -0.151 0.000 0.987 237 D CA 1.590 55.562 54.000 -0.047 0.000 0.829 237 D CB -0.157 40.578 40.800 -0.108 0.000 0.961 237 D HN 0.330 nan 8.370 nan 0.000 0.460 238 M N 0.637 119.938 119.600 -0.498 0.000 2.117 238 M HA -0.072 4.415 4.480 0.011 0.000 0.262 238 M C 1.938 178.121 176.300 -0.194 0.000 1.065 238 M CA 1.120 56.086 55.300 -0.557 0.000 1.114 238 M CB -0.376 31.426 32.600 -1.329 0.000 1.361 238 M HN -0.056 nan 8.290 nan 0.000 0.408 239 I N -1.055 119.387 120.570 -0.213 0.000 2.286 239 I HA -0.343 3.834 4.170 0.011 0.000 0.248 239 I C 2.298 178.368 176.117 -0.079 0.000 1.115 239 I CA 1.078 62.323 61.300 -0.092 0.000 1.392 239 I CB -0.850 37.069 38.000 -0.134 0.000 1.065 239 I HN 0.368 nan 8.210 nan 0.000 0.418 240 H N -0.990 118.074 119.070 -0.010 0.000 2.357 240 H HA -0.225 4.338 4.556 0.011 0.000 0.301 240 H C 1.915 177.266 175.328 0.038 0.000 1.082 240 H CA 1.920 57.971 56.048 0.004 0.000 1.342 240 H CB -0.398 29.361 29.762 -0.006 0.000 1.389 240 H HN 0.499 nan 8.280 nan 0.000 0.511 241 W N 1.690 122.998 121.300 0.014 0.000 2.358 241 W HA -0.146 4.521 4.660 0.011 0.000 0.303 241 W C 2.172 178.683 176.519 -0.013 0.000 1.208 241 W CA 1.101 58.435 57.345 -0.019 0.000 1.274 241 W CB -0.534 28.882 29.460 -0.073 0.000 1.138 241 W HN 0.020 nan 8.180 nan 0.000 0.515 242 L N 0.669 121.996 121.223 0.174 0.000 2.046 242 L HA -0.222 4.125 4.340 0.011 0.000 0.208 242 L C 2.606 179.423 176.870 -0.087 0.000 1.077 242 L CA 1.836 56.698 54.840 0.038 0.000 0.747 242 L CB -1.029 41.137 42.059 0.179 0.000 0.896 242 L HN -0.054 nan 8.230 nan 0.000 0.432 243 K N 0.615 120.988 120.400 -0.045 0.000 2.103 243 K HA -0.208 4.119 4.320 0.011 0.000 0.207 243 K C 1.827 178.372 176.600 -0.091 0.000 1.048 243 K CA 1.514 57.773 56.287 -0.047 0.000 0.930 243 K CB 0.029 32.516 32.500 -0.022 0.000 0.716 243 K HN 0.363 nan 8.250 nan 0.000 0.444 244 E N -0.065 120.047 120.200 -0.148 0.000 2.338 244 E HA -0.099 4.257 4.350 0.011 0.000 0.197 244 E C 1.022 177.461 176.600 -0.269 0.000 1.007 244 E CA 0.574 56.860 56.400 -0.190 0.000 0.849 244 E CB 0.268 29.836 29.700 -0.220 0.000 0.774 244 E HN 0.131 nan 8.360 nan 0.000 0.506 245 K N -0.370 119.817 120.400 -0.355 0.000 2.410 245 K HA 0.116 4.443 4.320 0.011 0.000 0.200 245 K C 0.842 177.339 176.600 -0.171 0.000 1.023 245 K CA 0.472 56.550 56.287 -0.349 0.000 1.149 245 K CB 1.073 33.229 32.500 -0.573 0.000 0.859 245 K HN 0.228 nan 8.250 nan 0.000 0.514 246 G N 1.613 110.345 108.800 -0.113 0.000 2.132 246 G HA2 -0.239 3.728 3.960 0.011 0.000 0.234 246 G HA3 -0.239 3.728 3.960 0.011 0.000 0.234 246 G C -0.066 174.825 174.900 -0.015 0.000 0.989 246 G CA -0.348 44.724 45.100 -0.048 0.000 0.676 246 G HN 0.198 nan 8.290 nan 0.000 0.522 247 I N 0.892 121.449 120.570 -0.021 0.000 2.474 247 I HA 0.394 4.571 4.170 0.011 0.000 0.287 247 I C 1.598 177.729 176.117 0.025 0.000 1.048 247 I CA 0.241 61.548 61.300 0.012 0.000 1.383 247 I CB 1.778 39.797 38.000 0.031 0.000 1.412 247 I HN 0.406 nan 8.210 nan 0.000 0.531 248 V N 4.025 123.962 119.914 0.039 0.000 3.528 248 V HA 0.471 4.597 4.120 0.011 0.000 0.294 248 V C 0.223 176.341 176.094 0.041 0.000 1.404 248 V CA 0.012 62.359 62.300 0.080 0.000 1.065 248 V CB 0.225 32.151 31.823 0.172 0.000 0.904 248 V HN 0.699 nan 8.190 nan 0.000 0.435 249 M N 1.239 120.796 119.600 -0.071 0.000 2.426 249 M HA 0.508 4.995 4.480 0.011 0.000 0.289 249 M C -2.811 173.449 176.300 -0.066 0.000 1.168 249 M CA -0.325 54.883 55.300 -0.154 0.000 0.933 249 M CB 2.637 34.794 32.600 -0.737 0.000 1.750 249 M HN 0.010 nan 8.290 nan 0.000 0.494 250 I N 2.661 123.259 120.570 0.048 0.000 2.433 250 I HA 0.466 4.643 4.170 0.011 0.000 0.292 250 I C -0.417 175.783 176.117 0.138 0.000 1.001 250 I CA -0.308 61.050 61.300 0.096 0.000 1.119 250 I CB 1.751 39.843 38.000 0.154 0.000 1.289 250 I HN 0.741 nan 8.210 nan 0.000 0.438 251 E N 5.018 125.258 120.200 0.067 0.000 2.187 251 E HA 0.255 4.611 4.350 0.011 0.000 0.268 251 E C -0.545 176.087 176.600 0.053 0.000 0.896 251 E CA -0.646 55.806 56.400 0.088 0.000 0.766 251 E CB 1.178 30.874 29.700 -0.007 0.000 1.142 251 E HN 0.451 nan 8.360 nan 0.000 0.408 252 Q N 3.869 123.762 119.800 0.155 0.000 2.429 252 Q HA -0.162 4.185 4.340 0.011 0.000 0.365 252 Q C -1.933 174.083 176.000 0.027 0.000 1.384 252 Q CA 0.730 56.623 55.803 0.151 0.000 1.089 252 Q CB -0.255 28.511 28.738 0.046 0.000 1.264 252 Q HN 0.517 nan 8.270 nan 0.000 0.342 253 P HA -0.173 nan 4.420 nan 0.000 0.218 253 P C 0.178 177.520 177.300 0.070 0.000 1.149 253 P CA 1.414 64.534 63.100 0.033 0.000 0.817 253 P CB 0.272 32.165 31.700 0.322 0.000 0.785 254 M N -1.959 117.713 119.600 0.120 0.000 2.755 254 M HA 0.493 4.979 4.480 0.011 0.000 0.298 254 M C -2.755 173.598 176.300 0.087 0.000 1.251 254 M CA -2.911 52.462 55.300 0.121 0.000 0.817 254 M CB 1.752 34.441 32.600 0.148 0.000 1.760 254 M HN -0.451 nan 8.290 nan 0.000 0.473 255 P HA 0.010 nan 4.420 nan 0.000 0.266 255 P C -0.309 177.038 177.300 0.078 0.000 1.195 255 P CA 0.082 63.214 63.100 0.054 0.000 0.768 255 P CB 0.344 32.068 31.700 0.039 0.000 0.838 256 K N 2.121 122.568 120.400 0.078 0.000 2.280 256 K HA -0.190 4.137 4.320 0.011 0.000 0.202 256 K C 0.743 177.390 176.600 0.078 0.000 1.047 256 K CA 1.657 58.004 56.287 0.100 0.000 0.942 256 K CB -0.324 32.219 32.500 0.071 0.000 0.739 256 K HN 0.235 nan 8.250 nan 0.000 0.457 257 E N 1.268 121.499 120.200 0.052 0.000 2.347 257 E HA -0.059 4.298 4.350 0.011 0.000 0.196 257 E C 0.342 176.963 176.600 0.036 0.000 1.008 257 E CA 0.794 57.216 56.400 0.037 0.000 0.852 257 E CB 0.147 29.861 29.700 0.023 0.000 0.783 257 E HN 0.440 nan 8.360 nan 0.000 0.505 258 Q N 0.385 120.211 119.800 0.044 0.000 2.819 258 Q HA 0.154 4.501 4.340 0.011 0.000 0.392 258 Q C 0.676 176.696 176.000 0.035 0.000 1.088 258 Q CA -0.244 55.579 55.803 0.033 0.000 1.062 258 Q CB 0.453 29.210 28.738 0.033 0.000 1.369 258 Q HN 0.141 nan 8.270 nan 0.000 0.434 259 L N 0.666 121.914 121.223 0.042 0.000 2.131 259 L HA -0.197 4.150 4.340 0.011 0.000 0.210 259 L C 1.410 178.282 176.870 0.002 0.000 1.092 259 L CA 2.003 56.863 54.840 0.034 0.000 0.759 259 L CB -0.036 42.062 42.059 0.065 0.000 0.903 259 L HN 0.357 nan 8.230 nan 0.000 0.435 260 D N -0.324 120.085 120.400 0.015 0.000 2.117 260 D HA -0.182 4.464 4.640 0.011 0.000 0.197 260 D C 1.659 177.987 176.300 0.047 0.000 0.987 260 D CA 1.535 55.549 54.000 0.022 0.000 0.829 260 D CB -0.131 40.675 40.800 0.010 0.000 0.961 260 D HN 0.438 nan 8.370 nan 0.000 0.460 261 D N 0.641 121.058 120.400 0.028 0.000 2.144 261 D HA -0.066 4.580 4.640 0.011 0.000 0.200 261 D C 2.363 178.740 176.300 0.128 0.000 0.978 261 D CA 0.302 54.340 54.000 0.062 0.000 0.833 261 D CB -0.123 40.685 40.800 0.014 0.000 0.961 261 D HN 0.295 nan 8.370 nan 0.000 0.470 262 I N 1.346 121.924 120.570 0.014 0.000 2.179 262 I HA -0.251 3.926 4.170 0.011 0.000 0.242 262 I C 2.547 178.576 176.117 -0.148 0.000 1.088 262 I CA 1.001 62.232 61.300 -0.116 0.000 1.357 262 I CB -0.250 37.547 38.000 -0.339 0.000 1.051 262 I HN -0.082 nan 8.210 nan 0.000 0.409 263 A N 0.056 122.814 122.820 -0.104 0.000 1.933 263 A HA -0.273 4.054 4.320 0.011 0.000 0.218 263 A C 2.102 179.695 177.584 0.016 0.000 1.175 263 A CA 1.474 53.466 52.037 -0.075 0.000 0.628 263 A CB -1.171 17.815 19.000 -0.024 0.000 0.814 263 A HN 0.658 nan 8.150 nan 0.000 0.444 264 W N 0.586 121.837 121.300 -0.082 0.000 2.335 264 W HA -0.195 4.471 4.660 0.011 0.000 0.311 264 W C 2.035 178.525 176.519 -0.049 0.000 1.213 264 W CA 2.438 59.754 57.345 -0.050 0.000 1.274 264 W CB -0.322 29.119 29.460 -0.032 0.000 1.148 264 W HN 0.113 nan 8.180 nan 0.000 0.498 265 V N 0.118 120.117 119.914 0.142 0.000 2.270 265 V HA -0.328 3.799 4.120 0.011 0.000 0.245 265 V C 2.234 178.241 176.094 -0.145 0.000 1.043 265 V CA 2.512 64.800 62.300 -0.020 0.000 1.014 265 V CB -1.500 30.391 31.823 0.113 0.000 0.645 265 V HN 0.180 nan 8.190 nan 0.000 0.447 266 T N -0.363 114.115 114.554 -0.127 0.000 2.720 266 T HA -0.289 4.068 4.350 0.011 0.000 0.268 266 T C 1.905 176.518 174.700 -0.145 0.000 1.037 266 T CA 1.711 63.727 62.100 -0.141 0.000 1.144 266 T CB -0.323 68.439 68.868 -0.177 0.000 0.864 266 T HN 0.545 nan 8.240 nan 0.000 0.444 267 Q N 0.819 120.521 119.800 -0.163 0.000 2.234 267 Q HA -0.135 4.212 4.340 0.011 0.000 0.206 267 Q C 1.924 177.815 176.000 -0.183 0.000 0.980 267 Q CA 1.083 56.790 55.803 -0.159 0.000 0.869 267 Q CB -0.110 28.529 28.738 -0.165 0.000 0.912 267 Q HN 0.732 nan 8.270 nan 0.000 0.436 268 Q N -0.664 118.988 119.800 -0.247 0.000 2.155 268 Q HA 0.282 4.629 4.340 0.011 0.000 0.220 268 Q C -0.161 175.732 176.000 -0.178 0.000 0.819 268 Q CA -0.211 55.460 55.803 -0.220 0.000 1.032 268 Q CB 0.909 29.451 28.738 -0.326 0.000 1.151 268 Q HN -0.109 nan 8.270 nan 0.000 0.487 269 S N 2.645 118.241 115.700 -0.174 0.000 2.537 269 S HA 0.267 4.743 4.470 0.011 0.000 0.275 269 S C -1.513 172.999 174.600 -0.146 0.000 1.272 269 S CA -1.325 56.761 58.200 -0.190 0.000 1.050 269 S CB 0.901 64.020 63.200 -0.136 0.000 0.961 269 S HN 0.203 nan 8.310 nan 0.000 0.496 270 P HA 0.226 nan 4.420 nan 0.000 0.249 270 P C -0.443 176.829 177.300 -0.047 0.000 1.229 270 P CA 0.270 63.317 63.100 -0.089 0.000 0.788 270 P CB 0.109 31.759 31.700 -0.083 0.000 1.072 271 L N 1.142 122.334 121.223 -0.051 0.000 2.371 271 L HA 0.506 4.853 4.340 0.011 0.000 0.262 271 L C -2.519 174.367 176.870 0.027 0.000 1.006 271 L CA -2.855 51.991 54.840 0.010 0.000 0.818 271 L CB 2.656 44.724 42.059 0.015 0.000 1.354 271 L HN -0.300 nan 8.230 nan 0.000 0.415 272 P HA 0.094 nan 4.420 nan 0.000 0.271 272 P C -0.999 176.346 177.300 0.075 0.000 1.216 272 P CA -0.126 63.012 63.100 0.064 0.000 0.771 272 P CB 1.316 33.142 31.700 0.210 0.000 0.864 273 V N 4.615 124.516 119.914 -0.022 0.000 2.384 273 V HA 0.355 4.482 4.120 0.011 0.000 0.287 273 V C 0.000 176.151 176.094 0.094 0.000 1.020 273 V CA -0.367 61.995 62.300 0.104 0.000 0.850 273 V CB 0.565 32.432 31.823 0.074 0.000 0.987 273 V HN 0.374 nan 8.190 nan 0.000 0.436 274 F N 2.567 122.633 119.950 0.193 0.000 2.450 274 F HA 0.758 5.292 4.527 0.011 0.000 0.332 274 F C 0.661 176.434 175.800 -0.045 0.000 1.093 274 F CA -0.531 57.529 58.000 0.100 0.000 1.003 274 F CB 1.711 40.715 39.000 0.006 0.000 1.151 274 F HN 0.548 nan 8.300 nan 0.000 0.474 275 A N 2.027 124.625 122.820 -0.369 0.000 2.309 275 A HA 0.456 4.783 4.320 0.011 0.000 0.298 275 A C -0.147 177.249 177.584 -0.314 0.000 1.165 275 A CA -0.134 51.360 52.037 -0.905 0.000 0.821 275 A CB 0.880 18.839 19.000 -1.734 0.000 1.102 275 A HN 0.804 nan 8.150 nan 0.000 0.500 276 D N 0.378 120.654 120.400 -0.205 0.000 3.045 276 D HA 0.027 4.673 4.640 0.011 0.000 0.196 276 D C 1.187 177.440 176.300 -0.078 0.000 1.520 276 D CA 0.322 54.266 54.000 -0.093 0.000 1.466 276 D CB -0.181 40.596 40.800 -0.038 0.000 1.152 276 D HN 0.381 nan 8.370 nan 0.000 0.254 277 E N 0.334 120.509 120.200 -0.042 0.000 2.331 277 E HA 0.007 4.364 4.350 0.011 0.000 0.199 277 E C 1.770 178.355 176.600 -0.025 0.000 1.008 277 E CA 0.638 57.027 56.400 -0.017 0.000 0.843 277 E CB -0.178 29.524 29.700 0.002 0.000 0.761 277 E HN 0.049 nan 8.360 nan 0.000 0.507 278 S N -0.198 115.467 115.700 -0.057 0.000 2.603 278 S HA 0.105 4.582 4.470 0.011 0.000 0.229 278 S C 0.558 175.114 174.600 -0.072 0.000 0.972 278 S CA 0.188 58.363 58.200 -0.042 0.000 0.935 278 S CB -0.401 62.772 63.200 -0.046 0.000 0.769 278 S HN 0.307 nan 8.310 nan 0.000 0.536 279 L N -2.507 118.661 121.223 -0.092 0.000 2.518 279 L HA 0.577 4.924 4.340 0.011 0.000 0.257 279 L C -0.245 176.587 176.870 -0.063 0.000 0.980 279 L CA -0.850 53.943 54.840 -0.079 0.000 0.837 279 L CB 1.297 43.291 42.059 -0.108 0.000 1.410 279 L HN -0.365 nan 8.230 nan 0.000 0.410 280 Q N 1.004 120.771 119.800 -0.055 0.000 2.620 280 Q HA 0.414 4.761 4.340 0.011 0.000 0.232 280 Q C 0.095 176.059 176.000 -0.059 0.000 0.836 280 Q CA 0.512 56.284 55.803 -0.053 0.000 0.938 280 Q CB 1.226 29.935 28.738 -0.049 0.000 1.242 280 Q HN 0.737 nan 8.270 nan 0.000 0.624 281 R N -0.378 120.086 120.500 -0.060 0.000 3.018 281 R HA 0.305 4.652 4.340 0.011 0.000 0.243 281 R C 1.065 177.323 176.300 -0.070 0.000 1.315 281 R CA -0.677 55.383 56.100 -0.066 0.000 1.039 281 R CB 0.570 30.833 30.300 -0.061 0.000 1.315 281 R HN -0.058 nan 8.270 nan 0.000 0.492 282 L N 1.231 122.409 121.223 -0.075 0.000 2.043 282 L HA -0.098 4.249 4.340 0.011 0.000 0.212 282 L C 1.805 178.637 176.870 -0.064 0.000 1.075 282 L CA 2.468 57.260 54.840 -0.080 0.000 0.752 282 L CB -0.862 41.149 42.059 -0.079 0.000 0.891 282 L HN 0.923 nan 8.230 nan 0.000 0.432 283 G N -1.825 106.944 108.800 -0.050 0.000 2.625 283 G HA2 -0.165 3.802 3.960 0.011 0.000 0.214 283 G HA3 -0.165 3.802 3.960 0.011 0.000 0.214 283 G C 0.917 175.797 174.900 -0.034 0.000 1.132 283 G CA 0.740 45.817 45.100 -0.039 0.000 0.782 283 G HN 0.487 nan 8.290 nan 0.000 0.538 284 D N -0.280 120.095 120.400 -0.041 0.000 2.379 284 D HA 0.072 4.718 4.640 0.011 0.000 0.208 284 D C 2.418 178.695 176.300 -0.038 0.000 1.065 284 D CA -0.046 53.933 54.000 -0.035 0.000 0.848 284 D CB 0.608 41.383 40.800 -0.041 0.000 0.949 284 D HN 0.201 nan 8.370 nan 0.000 0.509 285 V N 1.797 121.681 119.914 -0.050 0.000 2.244 285 V HA -0.199 3.928 4.120 0.011 0.000 0.244 285 V C 2.718 178.795 176.094 -0.028 0.000 1.042 285 V CA 1.872 64.141 62.300 -0.053 0.000 1.006 285 V CB -0.861 30.918 31.823 -0.073 0.000 0.641 285 V HN 0.180 nan 8.190 nan 0.000 0.446 286 A N 0.380 123.185 122.820 -0.026 0.000 1.927 286 A HA -0.250 4.076 4.320 0.011 0.000 0.220 286 A C 2.361 179.949 177.584 0.007 0.000 1.185 286 A CA 2.447 54.476 52.037 -0.012 0.000 0.639 286 A CB -0.939 18.052 19.000 -0.016 0.000 0.820 286 A HN 0.662 nan 8.150 nan 0.000 0.451 287 A N -0.798 122.029 122.820 0.012 0.000 2.125 287 A HA 0.068 4.395 4.320 0.011 0.000 0.219 287 A C 1.881 179.502 177.584 0.061 0.000 1.156 287 A CA 1.335 53.390 52.037 0.030 0.000 0.671 287 A CB -0.489 18.527 19.000 0.027 0.000 0.794 287 A HN 0.516 nan 8.150 nan 0.000 0.459 288 L N -1.060 120.207 121.223 0.073 0.000 2.567 288 L HA 0.099 4.445 4.340 0.011 0.000 0.225 288 L C 1.060 178.015 176.870 0.141 0.000 1.119 288 L CA -0.109 54.827 54.840 0.159 0.000 0.871 288 L CB -0.255 41.894 42.059 0.149 0.000 1.036 288 L HN 0.276 nan 8.230 nan 0.000 0.459 289 K N 1.050 121.492 120.400 0.069 0.000 2.484 289 K HA 0.144 4.471 4.320 0.011 0.000 0.280 289 K C 1.182 177.806 176.600 0.040 0.000 1.013 289 K CA 0.993 57.307 56.287 0.045 0.000 1.029 289 K CB 0.394 32.906 32.500 0.020 0.000 0.902 289 K HN 0.208 nan 8.250 nan 0.000 0.481 290 G N 2.441 111.257 108.800 0.027 0.000 2.253 290 G HA2 -0.355 3.612 3.960 0.011 0.000 0.251 290 G HA3 -0.355 3.612 3.960 0.011 0.000 0.251 290 G C 0.700 175.592 174.900 -0.014 0.000 0.998 290 G CA 0.502 45.604 45.100 0.004 0.000 0.621 290 G HN 0.773 nan 8.290 nan 0.000 0.524 291 A N -1.123 121.697 122.820 0.001 0.000 2.035 291 A HA 0.773 5.100 4.320 0.011 0.000 0.208 291 A C 0.550 177.969 177.584 -0.275 0.000 1.206 291 A CA 0.832 52.803 52.037 -0.110 0.000 0.773 291 A CB 0.320 19.280 19.000 -0.066 0.000 0.878 291 A HN 0.587 nan 8.150 nan 0.000 0.469 292 F N -1.667 118.258 119.950 -0.043 0.000 2.561 292 F HA 0.408 4.942 4.527 0.012 0.000 0.321 292 F C 1.424 177.139 175.800 -0.142 0.000 1.065 292 F CA -0.330 57.620 58.000 -0.083 0.000 0.934 292 F CB 1.996 40.952 39.000 -0.074 0.000 1.215 292 F HN -0.112 nan 8.300 nan 0.000 0.471 293 T N 0.354 114.896 114.554 -0.019 0.000 2.942 293 T HA 0.280 4.637 4.350 0.011 0.000 0.265 293 T C 0.619 175.134 174.700 -0.307 0.000 1.062 293 T CA 1.099 63.091 62.100 -0.181 0.000 1.139 293 T CB -0.071 68.635 68.868 -0.270 0.000 0.883 293 T HN 0.788 nan 8.240 nan 0.000 0.468 294 G N 0.491 109.008 108.800 -0.471 0.000 2.600 294 G HA2 0.626 4.593 3.960 0.011 0.000 0.296 294 G HA3 0.626 4.593 3.960 0.011 0.000 0.296 294 G C -1.813 173.008 174.900 -0.132 0.000 1.387 294 G CA -0.974 43.884 45.100 -0.403 0.000 0.781 294 G HN 0.391 nan 8.290 nan 0.000 0.482 295 I N -2.023 118.617 120.570 0.116 0.000 2.846 295 I HA 0.736 4.913 4.170 0.011 0.000 0.307 295 I C -1.224 175.021 176.117 0.214 0.000 1.053 295 I CA -1.234 60.112 61.300 0.077 0.000 1.050 295 I CB 2.573 40.548 38.000 -0.041 0.000 1.239 295 I HN 0.344 nan 8.210 nan 0.000 0.439 296 N N 4.288 123.039 118.700 0.084 0.000 2.408 296 N HA 0.567 5.313 4.740 0.011 0.000 0.280 296 N C -1.407 174.117 175.510 0.023 0.000 1.002 296 N CA -0.510 52.574 53.050 0.058 0.000 0.907 296 N CB 1.420 39.916 38.487 0.016 0.000 1.161 296 N HN 0.688 nan 8.380 nan 0.000 0.488 297 I N 2.560 123.162 120.570 0.052 0.000 2.404 297 I HA 0.359 4.536 4.170 0.011 0.000 0.293 297 I C -0.031 176.139 176.117 0.088 0.000 0.992 297 I CA -0.641 60.687 61.300 0.047 0.000 1.149 297 I CB 1.422 39.449 38.000 0.045 0.000 1.315 297 I HN 0.230 nan 8.210 nan 0.000 0.446 298 K N 6.050 126.481 120.400 0.052 0.000 2.471 298 K HA 0.436 4.763 4.320 0.011 0.000 0.252 298 K C 0.427 177.051 176.600 0.040 0.000 0.938 298 K CA -0.730 55.590 56.287 0.055 0.000 0.796 298 K CB 2.704 35.218 32.500 0.024 0.000 1.161 298 K HN 0.518 nan 8.250 nan 0.000 0.425 299 L N 1.555 122.814 121.223 0.060 0.000 2.042 299 L HA -0.213 4.134 4.340 0.011 0.000 0.210 299 L C 1.840 178.700 176.870 -0.017 0.000 1.076 299 L CA 1.322 56.180 54.840 0.031 0.000 0.749 299 L CB -0.321 41.761 42.059 0.038 0.000 0.893 299 L HN 0.710 nan 8.230 nan 0.000 0.432 300 M N -0.428 119.157 119.600 -0.025 0.000 2.460 300 M HA -0.130 4.356 4.480 0.011 0.000 0.263 300 M C 1.907 178.168 176.300 -0.066 0.000 1.071 300 M CA 1.506 56.774 55.300 -0.052 0.000 1.096 300 M CB -0.819 31.749 32.600 -0.053 0.000 1.408 300 M HN 0.238 nan 8.290 nan 0.000 0.463 301 K N -0.579 119.792 120.400 -0.049 0.000 2.276 301 K HA 0.030 4.357 4.320 0.011 0.000 0.198 301 K C 1.830 178.392 176.600 -0.064 0.000 1.052 301 K CA 1.044 57.297 56.287 -0.057 0.000 0.984 301 K CB 0.175 32.651 32.500 -0.039 0.000 0.836 301 K HN 0.503 nan 8.250 nan 0.000 0.490 302 C N 0.356 119.622 119.300 -0.057 0.000 2.791 302 C HA 0.216 4.683 4.460 0.011 0.000 0.270 302 C C 1.114 176.061 174.990 -0.071 0.000 1.257 302 C CA 0.173 59.152 59.018 -0.065 0.000 1.699 302 C CB -0.799 26.902 27.740 -0.066 0.000 1.904 302 C HN 0.634 nan 8.230 nan 0.000 0.603 303 T N -3.491 111.017 114.554 -0.076 0.000 5.496 303 T HA 0.116 4.472 4.350 0.011 0.000 0.269 303 T C 1.000 175.665 174.700 -0.059 0.000 2.195 303 T CA 1.294 63.345 62.100 -0.082 0.000 3.732 303 T CB -2.265 66.553 68.868 -0.083 0.000 0.680 303 T HN 2.946 nan 8.240 nan 0.000 1.131 304 G N 0.220 108.990 108.800 -0.050 0.000 2.373 304 G HA2 0.216 4.183 3.960 0.011 0.000 0.634 304 G HA3 0.216 4.183 3.960 0.011 0.000 0.634 304 G C 0.378 175.236 174.900 -0.070 0.000 1.267 304 G CA 0.030 45.100 45.100 -0.050 0.000 1.008 304 G HN 0.625 nan 8.290 nan 0.000 0.497 305 M N -0.427 119.076 119.600 -0.161 0.000 2.117 305 M HA -0.031 4.456 4.480 0.011 0.000 0.262 305 M C 2.636 178.835 176.300 -0.169 0.000 1.065 305 M CA 2.064 57.235 55.300 -0.214 0.000 1.114 305 M CB -0.198 32.018 32.600 -0.641 0.000 1.361 305 M HN 0.594 nan 8.290 nan 0.000 0.408 306 R N 0.527 120.950 120.500 -0.129 0.000 2.073 306 R HA -0.202 4.145 4.340 0.011 0.000 0.234 306 R C 2.065 178.383 176.300 0.029 0.000 1.134 306 R CA 2.004 58.157 56.100 0.088 0.000 0.952 306 R CB -0.133 30.283 30.300 0.194 0.000 0.850 306 R HN 0.394 nan 8.270 nan 0.000 0.433 307 E N -0.354 119.829 120.200 -0.028 0.000 2.107 307 E HA -0.132 4.225 4.350 0.011 0.000 0.191 307 E C 1.733 178.247 176.600 -0.143 0.000 0.982 307 E CA 1.041 57.400 56.400 -0.069 0.000 0.809 307 E CB -0.060 29.602 29.700 -0.064 0.000 0.756 307 E HN 0.457 nan 8.360 nan 0.000 0.459 308 A N 1.365 124.073 122.820 -0.186 0.000 1.883 308 A HA -0.214 4.113 4.320 0.011 0.000 0.217 308 A C 2.099 179.380 177.584 -0.506 0.000 1.186 308 A CA 1.369 53.191 52.037 -0.359 0.000 0.624 308 A CB -1.372 17.369 19.000 -0.432 0.000 0.822 308 A HN 0.735 nan 8.150 nan 0.000 0.444 309 W N 0.734 121.603 121.300 -0.717 0.000 2.363 309 W HA -0.154 4.512 4.660 0.011 0.000 0.296 309 W C 1.843 178.074 176.519 -0.481 0.000 1.212 309 W CA 1.566 58.438 57.345 -0.788 0.000 1.260 309 W CB -0.018 28.920 29.460 -0.870 0.000 1.131 309 W HN 0.334 nan 8.180 nan 0.000 0.530 310 K N -0.091 120.131 120.400 -0.296 0.000 2.148 310 K HA -0.167 4.159 4.320 0.011 0.000 0.204 310 K C 2.061 178.458 176.600 -0.340 0.000 1.050 310 K CA 1.612 57.715 56.287 -0.307 0.000 0.942 310 K CB -0.373 32.036 32.500 -0.152 0.000 0.724 310 K HN 0.222 nan 8.250 nan 0.000 0.446 311 M N 0.333 119.742 119.600 -0.319 0.000 2.175 311 M HA -0.144 4.343 4.480 0.011 0.000 0.264 311 M C 2.143 178.218 176.300 -0.374 0.000 1.063 311 M CA 1.164 56.293 55.300 -0.286 0.000 1.119 311 M CB -0.135 32.325 32.600 -0.233 0.000 1.377 311 M HN -0.073 nan 8.290 nan 0.000 0.415 312 V N -0.017 119.582 119.914 -0.525 0.000 2.295 312 V HA -0.249 3.878 4.120 0.011 0.000 0.246 312 V C 2.314 177.980 176.094 -0.713 0.000 1.049 312 V CA 2.254 64.153 62.300 -0.668 0.000 1.024 312 V CB -1.035 30.332 31.823 -0.761 0.000 0.648 312 V HN 0.488 nan 8.190 nan 0.000 0.447 313 T N 0.504 114.628 114.554 -0.718 0.000 2.708 313 T HA -0.198 4.159 4.350 0.011 0.000 0.266 313 T C 1.891 176.416 174.700 -0.292 0.000 1.037 313 T CA 1.937 63.727 62.100 -0.516 0.000 1.146 313 T CB -0.369 68.183 68.868 -0.528 0.000 0.865 313 T HN 0.290 nan 8.240 nan 0.000 0.435 314 L N 1.516 122.578 121.223 -0.269 0.000 1.994 314 L HA 0.042 4.388 4.340 0.011 0.000 0.208 314 L C 2.641 179.433 176.870 -0.130 0.000 1.071 314 L CA 2.090 56.829 54.840 -0.167 0.000 0.745 314 L CB -1.243 40.725 42.059 -0.151 0.000 0.892 314 L HN 0.228 nan 8.230 nan 0.000 0.431 315 A N -1.230 121.489 122.820 -0.169 0.000 1.865 315 A HA -0.301 4.026 4.320 0.011 0.000 0.217 315 A C 2.224 179.802 177.584 -0.010 0.000 1.191 315 A CA 2.128 54.100 52.037 -0.108 0.000 0.623 315 A CB -1.277 17.631 19.000 -0.154 0.000 0.826 315 A HN 0.742 nan 8.150 nan 0.000 0.444 316 H N -1.009 117.998 119.070 -0.105 0.000 2.353 316 H HA -0.033 4.529 4.556 0.011 0.000 0.300 316 H C 2.496 177.777 175.328 -0.078 0.000 1.090 316 H CA 0.690 56.686 56.048 -0.086 0.000 1.327 316 H CB -0.003 29.690 29.762 -0.116 0.000 1.383 316 H HN 0.575 nan 8.280 nan 0.000 0.508 317 A N 0.918 123.759 122.820 0.035 0.000 1.972 317 A HA -0.109 4.218 4.320 0.011 0.000 0.219 317 A C 2.055 179.635 177.584 -0.007 0.000 1.169 317 A CA 1.051 53.083 52.037 -0.007 0.000 0.635 317 A CB -0.447 18.529 19.000 -0.041 0.000 0.810 317 A HN 0.317 nan 8.150 nan 0.000 0.446 318 L N -1.056 120.164 121.223 -0.005 0.000 2.612 318 L HA 0.219 4.566 4.340 0.011 0.000 0.230 318 L C 1.520 178.393 176.870 0.005 0.000 1.140 318 L CA 0.407 55.243 54.840 -0.005 0.000 0.896 318 L CB -0.337 41.714 42.059 -0.013 0.000 1.065 318 L HN 0.564 nan 8.230 nan 0.000 0.447 319 G N 0.328 109.137 108.800 0.016 0.000 2.143 319 G HA2 -0.299 3.667 3.960 0.011 0.000 0.248 319 G HA3 -0.299 3.667 3.960 0.011 0.000 0.248 319 G C 0.170 175.085 174.900 0.024 0.000 0.991 319 G CA 0.136 45.244 45.100 0.013 0.000 0.689 319 G HN 0.306 nan 8.290 nan 0.000 0.522 320 M N -0.068 119.560 119.600 0.047 0.000 2.478 320 M HA 0.616 5.103 4.480 0.011 0.000 0.327 320 M C 0.789 177.162 176.300 0.121 0.000 1.187 320 M CA -0.916 54.407 55.300 0.038 0.000 1.022 320 M CB 1.137 33.743 32.600 0.010 0.000 1.629 320 M HN -0.016 nan 8.290 nan 0.000 0.461 321 R N 0.803 121.352 120.500 0.081 0.000 2.541 321 R HA 0.752 5.098 4.340 0.011 0.000 0.263 321 R C -0.921 175.573 176.300 0.325 0.000 1.112 321 R CA -0.704 55.538 56.100 0.236 0.000 1.170 321 R CB 0.643 31.084 30.300 0.234 0.000 1.167 321 R HN 0.514 nan 8.270 nan 0.000 0.582 322 V N 1.703 121.890 119.914 0.456 0.000 2.841 322 V HA 0.537 4.664 4.120 0.011 0.000 0.310 322 V C -0.114 176.192 176.094 0.353 0.000 1.090 322 V CA -0.841 61.669 62.300 0.351 0.000 0.930 322 V CB 1.957 33.813 31.823 0.055 0.000 1.014 322 V HN 0.788 nan 8.190 nan 0.000 0.425 323 M N 3.675 123.406 119.600 0.218 0.000 2.619 323 M HA 0.957 5.444 4.480 0.011 0.000 0.297 323 M C -1.877 174.475 176.300 0.088 0.000 1.229 323 M CA -0.854 54.467 55.300 0.035 0.000 0.860 323 M CB 2.444 34.842 32.600 -0.337 0.000 1.741 323 M HN 0.418 nan 8.290 nan 0.000 0.462 324 V N 1.065 121.028 119.914 0.081 0.000 2.735 324 V HA 0.986 5.112 4.120 0.011 0.000 0.310 324 V C -0.419 175.699 176.094 0.039 0.000 1.061 324 V CA 0.113 62.478 62.300 0.107 0.000 0.913 324 V CB 1.998 33.905 31.823 0.140 0.000 1.005 324 V HN 1.129 nan 8.190 nan 0.000 0.428 325 G N 3.288 112.112 108.800 0.041 0.000 3.140 325 G HA2 0.841 4.807 3.960 0.011 0.000 0.271 325 G HA3 0.841 4.807 3.960 0.011 0.000 0.271 325 G C -0.639 174.273 174.900 0.020 0.000 1.370 325 G CA -0.179 44.932 45.100 0.020 0.000 1.014 325 G HN 1.737 nan 8.290 nan 0.000 0.541 326 C N -2.227 117.083 119.300 0.016 0.000 3.306 326 C HA 0.825 5.292 4.460 0.011 0.000 0.335 326 C C -0.517 174.480 174.990 0.012 0.000 1.382 326 C CA -1.121 57.902 59.018 0.008 0.000 1.254 326 C CB 0.797 28.533 27.740 -0.006 0.000 1.555 326 C HN 0.734 nan 8.230 nan 0.000 0.463 327 M N 1.864 121.463 119.600 -0.001 0.000 2.792 327 M HA 0.482 4.969 4.480 0.011 0.000 0.294 327 M C 0.604 176.873 176.300 -0.053 0.000 1.215 327 M CA -0.126 55.173 55.300 -0.003 0.000 0.883 327 M CB 0.900 33.495 32.600 -0.008 0.000 1.620 327 M HN 0.995 nan 8.290 nan 0.000 0.511 328 T N -0.192 114.303 114.554 -0.099 0.000 2.817 328 T HA 0.406 4.763 4.350 0.011 0.000 0.295 328 T C -0.278 174.391 174.700 -0.051 0.000 0.958 328 T CA -0.235 61.780 62.100 -0.142 0.000 1.157 328 T CB -0.040 68.707 68.868 -0.200 0.000 0.898 328 T HN 0.561 nan 8.240 nan 0.000 0.536 329 E N 1.322 121.508 120.200 -0.024 0.000 2.433 329 E HA 0.486 4.843 4.350 0.011 0.000 0.278 329 E C -0.036 176.594 176.600 0.050 0.000 0.976 329 E CA -1.211 55.200 56.400 0.018 0.000 0.793 329 E CB 1.756 31.459 29.700 0.005 0.000 1.311 329 E HN 0.807 nan 8.360 nan 0.000 0.460 330 T N -1.824 112.786 114.554 0.094 0.000 2.732 330 T HA 0.129 4.485 4.350 0.011 0.000 0.287 330 T C 0.941 175.702 174.700 0.101 0.000 0.993 330 T CA -0.464 61.721 62.100 0.142 0.000 0.966 330 T CB 0.974 69.988 68.868 0.243 0.000 1.047 330 T HN 0.248 nan 8.240 nan 0.000 0.527 331 S N -0.469 115.313 115.700 0.136 0.000 2.547 331 S HA -0.066 4.411 4.470 0.011 0.000 0.235 331 S C 2.074 176.641 174.600 -0.055 0.000 0.980 331 S CA 0.531 58.769 58.200 0.064 0.000 0.941 331 S CB -1.098 62.164 63.200 0.104 0.000 0.763 331 S HN 0.790 nan 8.310 nan 0.000 0.532 332 C N 2.013 121.225 119.300 -0.148 0.000 2.455 332 C HA 0.004 4.471 4.460 0.011 0.000 0.281 332 C C 2.921 177.800 174.990 -0.185 0.000 1.237 332 C CA 1.065 59.840 59.018 -0.406 0.000 1.726 332 C CB -1.391 26.023 27.740 -0.544 0.000 2.068 332 C HN 0.576 nan 8.230 nan 0.000 0.466 333 A N 0.564 123.325 122.820 -0.098 0.000 1.972 333 A HA 0.004 4.330 4.320 0.011 0.000 0.219 333 A C 2.112 179.663 177.584 -0.054 0.000 1.169 333 A CA 1.781 53.781 52.037 -0.062 0.000 0.635 333 A CB -0.583 18.398 19.000 -0.032 0.000 0.810 333 A HN 0.643 nan 8.150 nan 0.000 0.446 334 I N 0.178 120.722 120.570 -0.044 0.000 2.202 334 I HA -0.154 4.023 4.170 0.011 0.000 0.242 334 I C 2.482 178.562 176.117 -0.061 0.000 1.091 334 I CA 1.704 62.979 61.300 -0.041 0.000 1.368 334 I CB -1.489 36.504 38.000 -0.012 0.000 1.058 334 I HN 0.225 nan 8.210 nan 0.000 0.410 335 S N 1.068 116.733 115.700 -0.059 0.000 2.402 335 S HA -0.052 4.425 4.470 0.011 0.000 0.229 335 S C 2.249 176.816 174.600 -0.055 0.000 1.021 335 S CA 1.096 59.265 58.200 -0.052 0.000 0.974 335 S CB -0.237 62.934 63.200 -0.048 0.000 0.800 335 S HN 0.527 nan 8.310 nan 0.000 0.484 336 A N 1.824 124.604 122.820 -0.068 0.000 1.877 336 A HA 0.062 4.389 4.320 0.011 0.000 0.216 336 A C 2.374 179.929 177.584 -0.048 0.000 1.186 336 A CA 1.762 53.768 52.037 -0.052 0.000 0.620 336 A CB -1.151 17.809 19.000 -0.067 0.000 0.822 336 A HN 0.522 nan 8.150 nan 0.000 0.443 337 A N -0.762 121.987 122.820 -0.117 0.000 1.930 337 A HA -0.020 4.307 4.320 0.011 0.000 0.217 337 A C 2.351 179.535 177.584 -0.667 0.000 1.175 337 A CA 1.855 53.678 52.037 -0.356 0.000 0.627 337 A CB -0.772 18.097 19.000 -0.219 0.000 0.815 337 A HN 0.443 nan 8.150 nan 0.000 0.443 338 S N 0.003 115.517 115.700 -0.310 0.000 2.442 338 S HA -0.145 4.332 4.470 0.011 0.000 0.236 338 S C 1.921 176.433 174.600 -0.147 0.000 1.007 338 S CA 1.069 59.129 58.200 -0.233 0.000 0.965 338 S CB -0.250 62.887 63.200 -0.105 0.000 0.773 338 S HN 0.574 nan 8.310 nan 0.000 0.504 339 Q N 0.506 120.287 119.800 -0.032 0.000 2.226 339 Q HA -0.086 4.261 4.340 0.011 0.000 0.204 339 Q C 1.432 177.677 176.000 0.409 0.000 0.975 339 Q CA 0.991 56.933 55.803 0.231 0.000 0.866 339 Q CB -0.344 28.563 28.738 0.281 0.000 0.915 339 Q HN 0.883 nan 8.270 nan 0.000 0.440 340 F N -1.454 118.674 119.950 0.296 0.000 2.661 340 F HA 0.325 4.858 4.527 0.011 0.000 0.306 340 F C 1.650 177.535 175.800 0.142 0.000 1.094 340 F CA 0.143 58.217 58.000 0.124 0.000 1.254 340 F CB -0.558 38.350 39.000 -0.154 0.000 1.040 340 F HN -0.105 nan 8.300 nan 0.000 0.562 341 S N 0.245 115.901 115.700 -0.073 0.000 2.442 341 S HA -0.032 4.444 4.470 0.011 0.000 0.236 341 S C -0.815 173.841 174.600 0.094 0.000 1.007 341 S CA 0.547 58.734 58.200 -0.021 0.000 0.965 341 S CB -1.644 61.490 63.200 -0.110 0.000 0.773 341 S HN 0.277 nan 8.310 nan 0.000 0.504 342 P HA 0.163 nan 4.420 nan 0.000 0.228 342 P C 0.984 178.395 177.300 0.185 0.000 1.151 342 P CA 1.301 64.472 63.100 0.119 0.000 0.770 342 P CB -0.180 31.591 31.700 0.118 0.000 0.786 343 A N -1.140 121.853 122.820 0.288 0.000 2.308 343 A HA 0.225 4.551 4.320 0.011 0.000 0.217 343 A C 0.837 178.612 177.584 0.319 0.000 1.216 343 A CA 0.030 52.277 52.037 0.351 0.000 0.864 343 A CB -0.499 18.806 19.000 0.508 0.000 0.902 343 A HN 0.139 nan 8.150 nan 0.000 0.499 344 V N -3.370 116.685 119.914 0.235 0.000 2.834 344 V HA 0.555 4.682 4.120 0.011 0.000 0.313 344 V C 0.254 176.400 176.094 0.086 0.000 1.060 344 V CA -0.419 61.996 62.300 0.192 0.000 0.989 344 V CB 1.478 33.405 31.823 0.174 0.000 1.041 344 V HN 0.125 nan 8.190 nan 0.000 0.459 345 D N 0.801 121.241 120.400 0.066 0.000 2.277 345 D HA 0.263 4.909 4.640 0.011 0.000 0.209 345 D C -0.201 175.754 176.300 -0.574 0.000 0.970 345 D CA 1.462 55.357 54.000 -0.175 0.000 0.874 345 D CB 0.094 40.904 40.800 0.017 0.000 0.982 345 D HN 0.541 nan 8.370 nan 0.000 0.504 346 F N -0.503 119.410 119.950 -0.061 0.000 2.599 346 F HA 0.683 5.216 4.527 0.011 0.000 0.311 346 F C -0.607 175.134 175.800 -0.099 0.000 1.076 346 F CA -1.364 56.563 58.000 -0.120 0.000 0.937 346 F CB 2.034 40.862 39.000 -0.286 0.000 1.282 346 F HN -0.291 nan 8.300 nan 0.000 0.460 347 A N 1.293 124.189 122.820 0.126 0.000 2.459 347 A HA 0.579 4.906 4.320 0.011 0.000 0.296 347 A C -1.942 175.676 177.584 0.056 0.000 1.039 347 A CA -0.559 51.514 52.037 0.059 0.000 0.698 347 A CB 1.458 20.475 19.000 0.028 0.000 1.261 347 A HN 0.668 nan 8.150 nan 0.000 0.405 348 D N 2.433 122.849 120.400 0.026 0.000 2.460 348 D HA 0.497 5.143 4.640 0.011 0.000 0.268 348 D C -0.839 175.471 176.300 0.017 0.000 1.153 348 D CA 0.127 54.138 54.000 0.018 0.000 0.929 348 D CB 0.216 41.014 40.800 -0.005 0.000 1.015 348 D HN 0.336 nan 8.370 nan 0.000 0.502 349 L N 3.300 124.543 121.223 0.034 0.000 2.892 349 L HA 0.321 4.667 4.340 0.011 0.000 0.251 349 L C 0.044 176.951 176.870 0.063 0.000 1.339 349 L CA -0.234 54.621 54.840 0.023 0.000 0.900 349 L CB 0.667 42.724 42.059 -0.004 0.000 1.246 349 L HN 0.269 nan 8.230 nan 0.000 0.524 350 D N -1.526 118.915 120.400 0.070 0.000 2.513 350 D HA 0.048 4.695 4.640 0.011 0.000 0.222 350 D C 1.502 177.842 176.300 0.066 0.000 1.210 350 D CA 0.109 54.185 54.000 0.128 0.000 0.825 350 D CB 0.482 41.407 40.800 0.209 0.000 1.037 350 D HN 0.225 nan 8.370 nan 0.000 0.506 351 G N 2.412 111.216 108.800 0.006 0.000 2.469 351 G HA2 -0.362 3.605 3.960 0.011 0.000 0.220 351 G HA3 -0.362 3.605 3.960 0.011 0.000 0.220 351 G C 1.453 176.339 174.900 -0.023 0.000 1.136 351 G CA 1.196 46.269 45.100 -0.045 0.000 0.759 351 G HN 0.483 nan 8.290 nan 0.000 0.562 352 N N 0.992 119.706 118.700 0.024 0.000 2.396 352 N HA -0.021 4.726 4.740 0.011 0.000 0.180 352 N C 2.090 177.636 175.510 0.059 0.000 1.028 352 N CA 0.612 53.688 53.050 0.043 0.000 0.893 352 N CB -0.486 38.036 38.487 0.059 0.000 0.967 352 N HN 0.387 nan 8.380 nan 0.000 0.440 353 L N -0.230 121.051 121.223 0.097 0.000 2.362 353 L HA -0.007 4.340 4.340 0.011 0.000 0.219 353 L C 1.369 178.320 176.870 0.135 0.000 1.134 353 L CA 0.506 55.438 54.840 0.153 0.000 0.807 353 L CB -0.256 41.975 42.059 0.288 0.000 0.927 353 L HN 0.060 nan 8.230 nan 0.000 0.447 354 L N -0.298 120.954 121.223 0.048 0.000 2.592 354 L HA 0.191 4.538 4.340 0.011 0.000 0.227 354 L C 0.691 177.533 176.870 -0.047 0.000 1.127 354 L CA 0.536 55.365 54.840 -0.018 0.000 0.884 354 L CB -0.124 41.825 42.059 -0.182 0.000 1.065 354 L HN 0.181 nan 8.230 nan 0.000 0.457 355 I N -4.200 116.357 120.570 -0.021 0.000 2.607 355 I HA 0.424 4.600 4.170 0.011 0.000 0.305 355 I C 1.029 177.143 176.117 -0.005 0.000 0.995 355 I CA -0.317 60.970 61.300 -0.021 0.000 1.148 355 I CB 1.878 39.880 38.000 0.003 0.000 1.323 355 I HN -0.014 nan 8.210 nan 0.000 0.461 356 S N 1.258 116.947 115.700 -0.018 0.000 2.540 356 S HA 0.091 4.567 4.470 0.011 0.000 0.218 356 S C 0.514 175.122 174.600 0.012 0.000 0.977 356 S CA -0.130 58.062 58.200 -0.013 0.000 0.918 356 S CB -0.558 62.617 63.200 -0.041 0.000 0.806 356 S HN 0.868 nan 8.310 nan 0.000 0.496 357 N N 1.172 119.893 118.700 0.036 0.000 2.644 357 N HA 0.185 4.932 4.740 0.011 0.000 0.313 357 N C -1.251 174.366 175.510 0.178 0.000 1.863 357 N CA -0.407 52.697 53.050 0.090 0.000 0.918 357 N CB -0.001 38.520 38.487 0.057 0.000 1.320 357 N HN 0.076 nan 8.380 nan 0.000 0.490 358 D N 1.020 121.486 120.400 0.110 0.000 2.443 358 D HA 0.088 4.735 4.640 0.011 0.000 0.239 358 D C 0.696 177.008 176.300 0.020 0.000 1.136 358 D CA 0.113 54.175 54.000 0.104 0.000 0.879 358 D CB 1.145 41.992 40.800 0.079 0.000 1.195 358 D HN 0.287 nan 8.370 nan 0.000 0.443 359 R N 2.019 122.465 120.500 -0.090 0.000 2.362 359 R HA 0.182 4.529 4.340 0.011 0.000 0.227 359 R C -0.239 175.594 176.300 -0.777 0.000 0.905 359 R CA -0.009 55.804 56.100 -0.478 0.000 1.067 359 R CB 0.479 30.285 30.300 -0.823 0.000 1.078 359 R HN 0.286 nan 8.270 nan 0.000 0.516 360 F N 0.035 119.926 119.950 -0.100 0.000 2.613 360 F HA 0.380 4.913 4.527 0.010 0.000 0.314 360 F C -0.249 175.516 175.800 -0.059 0.000 1.075 360 F CA -1.193 56.742 58.000 -0.109 0.000 0.945 360 F CB 1.671 40.594 39.000 -0.128 0.000 1.310 360 F HN -0.389 nan 8.300 nan 0.000 0.467 361 K N 0.913 121.409 120.400 0.159 0.000 2.339 361 K HA 0.722 5.049 4.320 0.011 0.000 0.264 361 K C -0.308 176.344 176.600 0.088 0.000 0.986 361 K CA -0.249 56.091 56.287 0.088 0.000 0.866 361 K CB 1.090 33.619 32.500 0.048 0.000 1.103 361 K HN 0.871 nan 8.250 nan 0.000 0.441 362 G N 2.027 110.865 108.800 0.064 0.000 3.366 362 G HA2 0.286 4.253 3.960 0.011 0.000 0.179 362 G HA3 0.286 4.253 3.960 0.011 0.000 0.179 362 G C -0.405 174.510 174.900 0.024 0.000 1.143 362 G CA -0.178 44.944 45.100 0.037 0.000 0.810 362 G HN 0.522 nan 8.290 nan 0.000 0.697 363 V N -0.592 119.330 119.914 0.012 0.000 2.872 363 V HA 0.495 4.622 4.120 0.011 0.000 0.307 363 V C -0.449 175.650 176.094 0.007 0.000 1.072 363 V CA -0.149 62.153 62.300 0.004 0.000 1.148 363 V CB 0.606 32.424 31.823 -0.008 0.000 0.954 363 V HN 0.659 nan 8.190 nan 0.000 0.490 364 E N 2.161 122.359 120.200 -0.003 0.000 2.336 364 E HA 0.658 5.014 4.350 0.011 0.000 0.267 364 E C -1.493 175.096 176.600 -0.018 0.000 0.906 364 E CA -1.103 55.293 56.400 -0.007 0.000 0.781 364 E CB 2.533 32.223 29.700 -0.016 0.000 1.261 364 E HN 0.593 nan 8.360 nan 0.000 0.436 365 V N 2.124 122.020 119.914 -0.031 0.000 2.364 365 V HA 0.264 4.391 4.120 0.011 0.000 0.272 365 V C -0.574 175.452 176.094 -0.113 0.000 1.036 365 V CA -0.523 61.740 62.300 -0.062 0.000 0.880 365 V CB 1.008 32.784 31.823 -0.078 0.000 0.991 365 V HN 0.355 nan 8.190 nan 0.000 0.460 366 V N 5.152 125.007 119.914 -0.097 0.000 2.483 366 V HA 0.490 4.616 4.120 0.011 0.000 0.297 366 V C 0.366 176.399 176.094 -0.101 0.000 1.027 366 V CA -0.885 61.356 62.300 -0.099 0.000 0.855 366 V CB 1.538 33.321 31.823 -0.067 0.000 0.995 366 V HN 0.946 nan 8.190 nan 0.000 0.424 367 N N 3.716 122.343 118.700 -0.121 0.000 2.735 367 N HA -0.223 4.523 4.740 0.011 0.000 0.248 367 N C 1.244 176.690 175.510 -0.106 0.000 1.083 367 N CA 1.420 54.407 53.050 -0.104 0.000 0.703 367 N CB -0.949 37.498 38.487 -0.066 0.000 1.005 367 N HN 1.611 nan 8.380 nan 0.000 0.550 368 G N -0.725 107.970 108.800 -0.176 0.000 2.189 368 G HA2 -0.379 3.588 3.960 0.011 0.000 0.267 368 G HA3 -0.379 3.588 3.960 0.011 0.000 0.267 368 G C 0.064 174.955 174.900 -0.016 0.000 0.975 368 G CA 1.110 46.127 45.100 -0.138 0.000 0.644 368 G HN 0.624 nan 8.290 nan 0.000 0.537 369 K N 0.448 120.826 120.400 -0.036 0.000 2.159 369 K HA 0.587 4.913 4.320 0.011 0.000 0.266 369 K C 0.691 177.282 176.600 -0.014 0.000 0.975 369 K CA -1.157 55.123 56.287 -0.012 0.000 0.865 369 K CB 0.461 32.944 32.500 -0.028 0.000 1.087 369 K HN -0.014 nan 8.250 nan 0.000 0.446 370 I N 3.560 124.130 120.570 -0.001 0.000 2.598 370 I HA -0.006 4.171 4.170 0.011 0.000 0.284 370 I C -0.034 176.060 176.117 -0.038 0.000 1.140 370 I CA 0.679 61.973 61.300 -0.010 0.000 1.420 370 I CB 0.690 38.681 38.000 -0.015 0.000 1.387 370 I HN 0.614 nan 8.210 nan 0.000 0.553 371 T N 7.989 122.519 114.554 -0.040 0.000 2.833 371 T HA 0.486 4.842 4.350 0.011 0.000 0.297 371 T C 0.114 174.783 174.700 -0.052 0.000 1.015 371 T CA -0.542 61.525 62.100 -0.055 0.000 0.963 371 T CB 0.989 69.830 68.868 -0.046 0.000 0.955 371 T HN 0.237 nan 8.240 nan 0.000 0.449 372 L N 4.403 125.574 121.223 -0.087 0.000 2.349 372 L HA 0.401 4.748 4.340 0.011 0.000 0.275 372 L C 0.904 177.759 176.870 -0.025 0.000 1.115 372 L CA -0.801 54.000 54.840 -0.065 0.000 0.820 372 L CB 0.522 42.480 42.059 -0.169 0.000 1.135 372 L HN 0.679 nan 8.230 nan 0.000 0.445 373 N N 0.319 119.039 118.700 0.034 0.000 2.476 373 N HA 0.148 4.895 4.740 0.011 0.000 0.287 373 N C -0.271 175.308 175.510 0.115 0.000 1.262 373 N CA -0.677 52.403 53.050 0.050 0.000 0.980 373 N CB 0.532 39.043 38.487 0.041 0.000 1.163 373 N HN 0.368 nan 8.380 nan 0.000 0.592 374 D N -0.819 119.637 120.400 0.094 0.000 2.342 374 D HA 0.167 4.814 4.640 0.011 0.000 0.221 374 D C -0.116 176.217 176.300 0.055 0.000 1.101 374 D CA -0.041 54.023 54.000 0.106 0.000 0.837 374 D CB -0.068 40.777 40.800 0.075 0.000 0.938 374 D HN 0.362 nan 8.370 nan 0.000 0.508 375 L N 1.799 123.055 121.223 0.054 0.000 2.456 375 L HA 0.152 4.499 4.340 0.011 0.000 0.272 375 L C -1.928 174.947 176.870 0.008 0.000 1.189 375 L CA -1.355 53.505 54.840 0.033 0.000 0.846 375 L CB 0.210 42.296 42.059 0.046 0.000 1.111 375 L HN -0.281 nan 8.230 nan 0.000 0.475 376 P HA 0.173 nan 4.420 nan 0.000 0.273 376 P C 0.450 177.734 177.300 -0.027 0.000 1.250 376 P CA 0.390 63.450 63.100 -0.066 0.000 0.793 376 P CB 0.664 32.327 31.700 -0.063 0.000 1.011 377 G N 0.997 109.765 108.800 -0.054 0.000 2.536 377 G HA2 -0.312 3.655 3.960 0.011 0.000 0.280 377 G HA3 -0.312 3.655 3.960 0.011 0.000 0.280 377 G C 0.827 175.831 174.900 0.174 0.000 1.152 377 G CA 0.361 45.519 45.100 0.097 0.000 0.970 377 G HN 0.662 nan 8.290 nan 0.000 0.549 378 I N -0.231 120.408 120.570 0.115 0.000 3.684 378 I HA 0.498 4.675 4.170 0.011 0.000 0.304 378 I C 1.552 177.690 176.117 0.035 0.000 1.278 378 I CA 0.972 62.309 61.300 0.060 0.000 1.272 378 I CB -0.298 37.691 38.000 -0.018 0.000 1.029 378 I HN 2.295 nan 8.210 nan 0.000 0.458 379 G N 2.308 111.133 108.800 0.043 0.000 2.248 379 G HA2 -0.153 3.814 3.960 0.011 0.000 0.263 379 G HA3 -0.153 3.814 3.960 0.011 0.000 0.263 379 G C -0.051 174.865 174.900 0.026 0.000 1.082 379 G CA 0.164 45.291 45.100 0.044 0.000 0.863 379 G HN 0.880 nan 8.290 nan 0.000 0.495 380 V N -3.054 116.870 119.914 0.017 0.000 3.001 380 V HA 0.937 5.064 4.120 0.011 0.000 0.314 380 V C 0.020 176.172 176.094 0.096 0.000 1.099 380 V CA -1.133 61.181 62.300 0.023 0.000 0.989 380 V CB 2.346 34.092 31.823 -0.128 0.000 1.040 380 V HN 0.802 nan 8.190 nan 0.000 0.434 381 M N 2.865 122.549 119.600 0.139 0.000 2.321 381 M HA 0.539 5.026 4.480 0.011 0.000 0.315 381 M C -0.318 176.072 176.300 0.149 0.000 1.052 381 M CA -0.589 54.787 55.300 0.126 0.000 0.936 381 M CB 1.778 34.421 32.600 0.072 0.000 1.639 381 M HN 1.027 nan 8.290 nan 0.000 0.433 382 K N 0.000 120.427 120.400 0.046 0.000 2.780 382 K HA 0.000 4.327 4.320 0.011 0.000 0.191 382 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 382 K CB 0.000 32.284 32.500 -0.361 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543