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 1zgo_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.561 175.510 0.085 0.000 1.280 6 N CA 0.000 53.092 53.050 0.070 0.000 0.885 6 N CB 0.000 38.519 38.487 0.053 0.000 1.341 7 V N -0.351 119.597 119.914 0.057 0.000 2.070 7 V HA -0.211 3.913 4.120 0.007 0.000 0.100 7 V C -0.246 175.832 176.094 -0.026 0.000 0.533 7 V CA 1.487 63.799 62.300 0.020 0.000 1.406 7 V CB -2.424 29.421 31.823 0.038 0.000 1.610 7 V HN 0.344 nan 8.190 nan 0.000 0.921 8 I N 1.835 122.420 120.570 0.026 0.000 2.328 8 I HA 0.479 4.654 4.170 0.007 0.000 0.287 8 I C 0.740 176.928 176.117 0.118 0.000 1.012 8 I CA -0.400 60.890 61.300 -0.016 0.000 1.195 8 I CB 1.444 39.423 38.000 -0.036 0.000 1.350 8 I HN 0.352 nan 8.210 nan 0.000 0.464 9 K N 4.788 125.227 120.400 0.064 0.000 2.209 9 K HA 0.308 4.633 4.320 0.007 0.000 0.238 9 K C 0.687 177.444 176.600 0.262 0.000 1.028 9 K CA -0.710 55.668 56.287 0.151 0.000 0.935 9 K CB 1.208 33.762 32.500 0.091 0.000 1.162 9 K HN 0.436 nan 8.250 nan 0.000 0.485 10 E N 0.054 120.411 120.200 0.262 0.000 2.435 10 E HA -0.026 4.328 4.350 0.007 0.000 0.195 10 E C -0.494 176.309 176.600 0.338 0.000 1.029 10 E CA 0.463 57.063 56.400 0.333 0.000 0.865 10 E CB 0.167 30.000 29.700 0.222 0.000 0.833 10 E HN 0.268 nan 8.360 nan 0.000 0.510 11 F N 1.278 121.313 119.950 0.141 0.000 2.539 11 F HA 0.405 4.935 4.527 0.006 0.000 0.318 11 F C -1.081 174.793 175.800 0.123 0.000 1.135 11 F CA -0.835 57.253 58.000 0.147 0.000 0.915 11 F CB 1.084 40.154 39.000 0.118 0.000 1.176 11 F HN -0.315 nan 8.300 nan 0.000 0.440 12 M N 5.946 125.235 119.600 -0.517 0.000 2.433 12 M HA 0.464 4.948 4.480 0.007 0.000 0.290 12 M C -0.806 175.314 176.300 -0.299 0.000 1.173 12 M CA -0.559 54.546 55.300 -0.326 0.000 0.905 12 M CB 2.964 35.468 32.600 -0.160 0.000 1.692 12 M HN 0.635 nan 8.290 nan 0.000 0.462 13 R N 1.218 121.609 120.500 -0.181 0.000 2.691 13 R HA 0.888 5.232 4.340 0.007 0.000 0.259 13 R C -1.046 175.349 176.300 0.159 0.000 1.048 13 R CA -0.464 55.595 56.100 -0.068 0.000 1.086 13 R CB 1.573 31.832 30.300 -0.067 0.000 1.166 13 R HN 0.634 nan 8.270 nan 0.000 0.526 14 F N -1.441 118.513 119.950 0.008 0.000 2.645 14 F HA 0.551 5.081 4.527 0.006 0.000 0.310 14 F C -1.277 174.488 175.800 -0.058 0.000 1.102 14 F CA -1.300 56.668 58.000 -0.055 0.000 0.952 14 F CB 1.372 40.283 39.000 -0.147 0.000 1.326 14 F HN 0.331 nan 8.300 nan 0.000 0.456 15 K N 2.255 122.751 120.400 0.159 0.000 2.375 15 K HA 0.858 5.182 4.320 0.007 0.000 0.249 15 K C -2.427 174.336 176.600 0.271 0.000 0.942 15 K CA -0.917 55.451 56.287 0.135 0.000 0.806 15 K CB 2.694 35.237 32.500 0.072 0.000 1.227 15 K HN 0.934 nan 8.250 nan 0.000 0.430 16 V N 2.692 122.792 119.914 0.309 0.000 2.971 16 V HA 0.651 4.776 4.120 0.007 0.000 0.309 16 V C -1.731 174.539 176.094 0.293 0.000 1.130 16 V CA -0.745 61.803 62.300 0.413 0.000 0.964 16 V CB 2.086 34.307 31.823 0.664 0.000 1.029 16 V HN 0.970 nan 8.190 nan 0.000 0.427 17 R N 6.405 127.079 120.500 0.289 0.000 2.621 17 R HA 0.635 4.980 4.340 0.007 0.000 0.284 17 R C -1.926 174.520 176.300 0.244 0.000 0.998 17 R CA -0.708 55.530 56.100 0.231 0.000 0.895 17 R CB 2.125 32.516 30.300 0.152 0.000 1.195 17 R HN 0.895 nan 8.270 nan 0.000 0.450 18 M N 3.505 123.259 119.600 0.257 0.000 2.327 18 M HA 0.400 4.884 4.480 0.007 0.000 0.298 18 M C -1.482 174.876 176.300 0.097 0.000 1.065 18 M CA -0.414 55.012 55.300 0.211 0.000 0.916 18 M CB 2.235 35.038 32.600 0.340 0.000 1.630 18 M HN 0.626 nan 8.290 nan 0.000 0.442 19 E N 2.911 123.109 120.200 -0.003 0.000 2.171 19 E HA 0.734 5.088 4.350 0.007 0.000 0.271 19 E C -0.509 175.934 176.600 -0.261 0.000 0.916 19 E CA -0.756 55.572 56.400 -0.120 0.000 0.774 19 E CB 2.255 31.909 29.700 -0.077 0.000 1.128 19 E HN 0.880 nan 8.360 nan 0.000 0.403 20 G N 0.786 109.187 108.800 -0.665 0.000 2.695 20 G HA2 0.540 4.505 3.960 0.007 0.000 0.290 20 G HA3 0.540 4.505 3.960 0.007 0.000 0.290 20 G C -1.309 173.114 174.900 -0.794 0.000 1.410 20 G CA -0.414 44.242 45.100 -0.740 0.000 0.844 20 G HN 0.312 nan 8.290 nan 0.000 0.478 21 T N -0.970 113.479 114.554 -0.175 0.000 2.916 21 T HA 0.591 4.946 4.350 0.007 0.000 0.298 21 T C -1.494 173.391 174.700 0.310 0.000 1.031 21 T CA -0.324 61.831 62.100 0.092 0.000 0.993 21 T CB 1.668 70.562 68.868 0.043 0.000 1.045 21 T HN 0.656 nan 8.240 nan 0.000 0.454 22 V N 5.530 125.648 119.914 0.339 0.000 2.525 22 V HA 0.435 4.559 4.120 0.007 0.000 0.299 22 V C -0.142 176.047 176.094 0.158 0.000 1.034 22 V CA -0.999 61.376 62.300 0.125 0.000 0.863 22 V CB 1.494 33.038 31.823 -0.466 0.000 0.999 22 V HN 1.058 nan 8.190 nan 0.000 0.423 23 N N 3.909 122.705 118.700 0.162 0.000 2.714 23 N HA -0.208 4.537 4.740 0.007 0.000 0.252 23 N C 1.180 176.782 175.510 0.154 0.000 1.014 23 N CA 1.818 54.958 53.050 0.148 0.000 0.735 23 N CB -0.979 37.594 38.487 0.145 0.000 0.924 23 N HN 1.556 nan 8.380 nan 0.000 0.540 24 G N -1.478 107.408 108.800 0.143 0.000 2.184 24 G HA2 -0.375 3.590 3.960 0.007 0.000 0.264 24 G HA3 -0.375 3.590 3.960 0.007 0.000 0.264 24 G C -0.124 174.880 174.900 0.174 0.000 0.975 24 G CA 0.722 45.899 45.100 0.128 0.000 0.642 24 G HN 0.889 nan 8.290 nan 0.000 0.536 25 H N 0.718 119.890 119.070 0.171 0.000 2.597 25 H HA 0.619 5.179 4.556 0.008 0.000 0.303 25 H C 0.126 175.644 175.328 0.317 0.000 1.057 25 H CA -0.299 55.890 56.048 0.235 0.000 1.261 25 H CB 0.726 30.661 29.762 0.288 0.000 1.397 25 H HN 0.373 nan 8.280 nan 0.000 0.461 26 E N 4.841 125.003 120.200 -0.063 0.000 2.301 26 E HA 0.342 4.697 4.350 0.007 0.000 0.275 26 E C -1.171 175.494 176.600 0.109 0.000 1.030 26 E CA -0.574 55.816 56.400 -0.016 0.000 0.852 26 E CB 0.648 30.302 29.700 -0.077 0.000 1.060 26 E HN 0.521 nan 8.360 nan 0.000 0.401 27 F N 0.228 120.230 119.950 0.087 0.000 2.686 27 F HA 0.583 5.114 4.527 0.007 0.000 0.311 27 F C -1.210 174.661 175.800 0.118 0.000 1.128 27 F CA -1.014 57.066 58.000 0.133 0.000 0.946 27 F CB 1.303 40.459 39.000 0.260 0.000 1.336 27 F HN 0.270 nan 8.300 nan 0.000 0.457 28 E N 1.733 122.119 120.200 0.311 0.000 2.314 28 E HA 0.707 5.062 4.350 0.007 0.000 0.272 28 E C -1.559 175.230 176.600 0.314 0.000 0.884 28 E CA -0.798 55.731 56.400 0.215 0.000 0.753 28 E CB 3.411 33.182 29.700 0.118 0.000 1.213 28 E HN 0.624 nan 8.360 nan 0.000 0.432 29 I N 1.549 122.304 120.570 0.307 0.000 2.647 29 I HA 0.328 4.502 4.170 0.007 0.000 0.295 29 I C -0.605 175.639 176.117 0.211 0.000 1.078 29 I CA -0.551 60.924 61.300 0.293 0.000 1.048 29 I CB 2.264 40.510 38.000 0.410 0.000 1.239 29 I HN 0.374 nan 8.210 nan 0.000 0.421 30 E N 2.716 123.001 120.200 0.141 0.000 2.317 30 E HA 0.771 5.126 4.350 0.007 0.000 0.270 30 E C -0.704 175.926 176.600 0.051 0.000 0.885 30 E CA -0.852 55.613 56.400 0.108 0.000 0.760 30 E CB 2.946 32.698 29.700 0.087 0.000 1.227 30 E HN 0.779 nan 8.360 nan 0.000 0.434 31 G N 1.243 110.076 108.800 0.055 0.000 2.682 31 G HA2 0.547 4.511 3.960 0.007 0.000 0.290 31 G HA3 0.547 4.511 3.960 0.007 0.000 0.290 31 G C -1.400 173.495 174.900 -0.008 0.000 1.425 31 G CA -0.581 44.518 45.100 -0.002 0.000 0.807 31 G HN 0.403 nan 8.290 nan 0.000 0.482 32 E N -1.188 118.950 120.200 -0.104 0.000 2.292 32 E HA 0.607 4.961 4.350 0.007 0.000 0.272 32 E C -0.363 175.971 176.600 -0.444 0.000 0.881 32 E CA -0.893 55.374 56.400 -0.221 0.000 0.754 32 E CB 2.676 32.295 29.700 -0.134 0.000 1.201 32 E HN 0.783 nan 8.360 nan 0.000 0.425 33 G N 1.366 109.611 108.800 -0.924 0.000 2.733 33 G HA2 0.703 4.667 3.960 0.007 0.000 0.288 33 G HA3 0.703 4.667 3.960 0.007 0.000 0.288 33 G C -1.323 173.097 174.900 -0.801 0.000 1.373 33 G CA -0.589 43.748 45.100 -1.272 0.000 0.895 33 G HN 0.575 nan 8.290 nan 0.000 0.479 34 E N -1.605 118.347 120.200 -0.412 0.000 2.416 34 E HA 0.711 5.065 4.350 0.007 0.000 0.280 34 E C -0.469 176.078 176.600 -0.089 0.000 1.055 34 E CA -0.853 55.438 56.400 -0.183 0.000 0.825 34 E CB 1.667 31.313 29.700 -0.091 0.000 1.312 34 E HN 1.521 nan 8.360 nan 0.000 0.452 35 G N 0.316 109.072 108.800 -0.074 0.000 2.342 35 G HA2 0.420 4.385 3.960 0.007 0.000 0.297 35 G HA3 0.420 4.385 3.960 0.007 0.000 0.297 35 G C -1.619 173.459 174.900 0.297 0.000 1.313 35 G CA -1.080 44.094 45.100 0.122 0.000 0.830 35 G HN 0.372 nan 8.290 nan 0.000 0.506 36 R N 0.860 121.548 120.500 0.313 0.000 2.363 36 R HA 0.317 4.661 4.340 0.007 0.000 0.297 36 R C -2.120 174.247 176.300 0.112 0.000 1.208 36 R CA -1.548 54.679 56.100 0.212 0.000 1.121 36 R CB 2.482 32.877 30.300 0.159 0.000 1.124 36 R HN 0.190 nan 8.270 nan 0.000 0.561 37 P HA -0.141 nan 4.420 nan 0.000 0.220 37 P C 0.174 177.285 177.300 -0.314 0.000 1.148 37 P CA 1.231 64.162 63.100 -0.280 0.000 0.803 37 P CB 0.167 31.478 31.700 -0.648 0.000 0.782 38 Y N -1.574 118.719 120.300 -0.011 0.000 2.466 38 Y HA 0.134 4.688 4.550 0.007 0.000 0.272 38 Y C 2.015 177.912 175.900 -0.005 0.000 1.169 38 Y CA 0.394 58.496 58.100 0.003 0.000 1.285 38 Y CB -0.141 38.330 38.460 0.019 0.000 1.078 38 Y HN -0.017 nan 8.280 nan 0.000 0.523 39 E N -0.653 119.566 120.200 0.032 0.000 2.473 39 E HA 0.225 4.579 4.350 0.007 0.000 0.204 39 E C 1.345 177.847 176.600 -0.164 0.000 0.994 39 E CA 0.547 56.917 56.400 -0.049 0.000 0.945 39 E CB 0.559 30.182 29.700 -0.128 0.000 0.990 39 E HN 0.310 nan 8.360 nan 0.000 0.493 40 G N 1.743 110.425 108.800 -0.196 0.000 2.165 40 G HA2 -0.204 3.760 3.960 0.007 0.000 0.226 40 G HA3 -0.204 3.760 3.960 0.007 0.000 0.226 40 G C -0.411 174.501 174.900 0.020 0.000 1.035 40 G CA 0.312 45.386 45.100 -0.044 0.000 0.744 40 G HN 0.367 nan 8.290 nan 0.000 0.501 41 H N -1.083 118.050 119.070 0.104 0.000 2.930 41 H HA 0.723 5.283 4.556 0.007 0.000 0.371 41 H C -0.184 175.141 175.328 -0.005 0.000 1.169 41 H CA -0.533 55.522 56.048 0.012 0.000 1.157 41 H CB 1.391 31.260 29.762 0.179 0.000 1.789 41 H HN 0.609 nan 8.280 nan 0.000 0.547 42 N N -0.419 118.256 118.700 -0.042 0.000 2.710 42 N HA 0.444 5.188 4.740 0.007 0.000 0.257 42 N C -1.365 174.171 175.510 0.043 0.000 1.327 42 N CA -0.818 52.175 53.050 -0.095 0.000 0.861 42 N CB 2.503 40.656 38.487 -0.557 0.000 1.532 42 N HN 0.750 nan 8.380 nan 0.000 0.499 43 T N -1.949 112.670 114.554 0.109 0.000 2.924 43 T HA 0.782 5.136 4.350 0.007 0.000 0.291 43 T C -1.028 173.714 174.700 0.069 0.000 1.045 43 T CA -0.836 61.359 62.100 0.158 0.000 1.015 43 T CB 1.656 70.638 68.868 0.190 0.000 1.103 43 T HN 0.686 nan 8.240 nan 0.000 0.496 44 V N 0.517 120.489 119.914 0.097 0.000 3.048 44 V HA 0.768 4.892 4.120 0.007 0.000 0.303 44 V C -1.674 174.433 176.094 0.021 0.000 1.214 44 V CA -0.952 61.353 62.300 0.009 0.000 0.984 44 V CB 2.291 34.242 31.823 0.213 0.000 1.054 44 V HN 1.216 nan 8.190 nan 0.000 0.430 45 K N 5.681 126.052 120.400 -0.049 0.000 2.292 45 K HA 0.751 5.075 4.320 0.007 0.000 0.257 45 K C -1.759 174.800 176.600 -0.068 0.000 0.940 45 K CA -0.636 55.622 56.287 -0.049 0.000 0.811 45 K CB 1.418 33.883 32.500 -0.058 0.000 1.120 45 K HN 0.559 nan 8.250 nan 0.000 0.428 46 L N 3.107 124.284 121.223 -0.078 0.000 2.354 46 L HA 0.564 4.908 4.340 0.007 0.000 0.269 46 L C -0.793 176.047 176.870 -0.050 0.000 1.005 46 L CA -0.777 54.017 54.840 -0.077 0.000 0.819 46 L CB 1.427 43.461 42.059 -0.042 0.000 1.311 46 L HN 0.680 nan 8.230 nan 0.000 0.423 47 K N 0.873 121.279 120.400 0.010 0.000 2.471 47 K HA 0.537 4.861 4.320 0.007 0.000 0.252 47 K C -1.312 175.353 176.600 0.108 0.000 0.938 47 K CA -0.453 55.850 56.287 0.026 0.000 0.796 47 K CB 1.817 34.323 32.500 0.010 0.000 1.161 47 K HN 0.287 nan 8.250 nan 0.000 0.425 48 V N 4.705 124.700 119.914 0.135 0.000 2.446 48 V HA 0.046 4.171 4.120 0.007 0.000 0.276 48 V C 1.158 177.335 176.094 0.138 0.000 1.030 48 V CA 0.629 63.044 62.300 0.191 0.000 1.033 48 V CB 0.664 32.602 31.823 0.191 0.000 0.993 48 V HN 1.076 nan 8.190 nan 0.000 0.477 49 T N 0.946 115.590 114.554 0.151 0.000 3.015 49 T HA 0.221 4.575 4.350 0.007 0.000 0.250 49 T C 0.515 175.280 174.700 0.109 0.000 1.057 49 T CA -0.097 62.068 62.100 0.109 0.000 1.066 49 T CB 0.407 69.332 68.868 0.095 0.000 0.959 49 T HN 0.376 nan 8.240 nan 0.000 0.488 50 K N 0.430 120.920 120.400 0.149 0.000 2.498 50 K HA 0.567 4.891 4.320 0.007 0.000 0.254 50 K C 0.467 177.192 176.600 0.208 0.000 0.933 50 K CA -0.452 55.918 56.287 0.139 0.000 0.806 50 K CB 1.350 33.913 32.500 0.105 0.000 1.301 50 K HN 0.353 nan 8.250 nan 0.000 0.432 51 G N 1.491 110.400 108.800 0.181 0.000 2.143 51 G HA2 -0.194 3.770 3.960 0.007 0.000 0.248 51 G HA3 -0.194 3.770 3.960 0.007 0.000 0.248 51 G C 0.425 175.526 174.900 0.334 0.000 0.991 51 G CA 0.237 45.497 45.100 0.267 0.000 0.689 51 G HN 0.905 nan 8.290 nan 0.000 0.522 52 G N 0.140 109.054 108.800 0.190 0.000 2.448 52 G HA2 0.704 4.668 3.960 0.007 0.000 0.285 52 G HA3 0.704 4.668 3.960 0.007 0.000 0.285 52 G C -1.278 173.672 174.900 0.082 0.000 1.176 52 G CA -0.503 44.662 45.100 0.109 0.000 0.852 52 G HN 0.316 nan 8.290 nan 0.000 0.530 53 P HA 0.275 nan 4.420 nan 0.000 0.278 53 P C -0.103 177.121 177.300 -0.127 0.000 1.238 53 P CA -0.477 62.605 63.100 -0.030 0.000 0.794 53 P CB 1.218 32.897 31.700 -0.035 0.000 0.955 54 L N 4.153 125.216 121.223 -0.265 0.000 2.453 54 L HA 0.139 4.483 4.340 0.007 0.000 0.272 54 L C -1.081 175.418 176.870 -0.618 0.000 1.182 54 L CA -1.308 53.156 54.840 -0.626 0.000 0.858 54 L CB 0.029 41.392 42.059 -1.160 0.000 1.120 54 L HN 0.327 nan 8.230 nan 0.000 0.474 55 P HA 0.080 nan 4.420 nan 0.000 0.253 55 P C -0.736 176.453 177.300 -0.185 0.000 1.459 55 P CA 0.226 63.131 63.100 -0.325 0.000 0.908 55 P CB -0.208 31.335 31.700 -0.262 0.000 1.470 56 F N -2.435 117.349 119.950 -0.277 0.000 2.692 56 F HA 0.805 5.336 4.527 0.006 0.000 0.320 56 F C -0.619 175.015 175.800 -0.277 0.000 1.123 56 F CA -2.344 55.484 58.000 -0.287 0.000 0.961 56 F CB 0.349 39.137 39.000 -0.353 0.000 1.383 56 F HN -0.204 nan 8.300 nan 0.000 0.483 57 A N 2.470 125.270 122.820 -0.033 0.000 2.524 57 A HA 0.019 4.344 4.320 0.007 0.000 0.250 57 A C 0.815 178.388 177.584 -0.018 0.000 1.078 57 A CA -0.134 51.832 52.037 -0.119 0.000 0.761 57 A CB -0.413 18.521 19.000 -0.111 0.000 1.012 57 A HN 1.053 nan 8.150 nan 0.000 0.500 58 W N 2.699 123.795 121.300 -0.342 0.000 2.338 58 W HA -0.194 4.468 4.660 0.004 0.000 0.304 58 W C 0.536 177.091 176.519 0.060 0.000 1.212 58 W CA 2.152 59.400 57.345 -0.163 0.000 1.264 58 W CB -0.150 29.180 29.460 -0.216 0.000 1.142 58 W HN 0.851 nan 8.180 nan 0.000 0.512 59 D N 1.099 121.580 120.400 0.135 0.000 2.239 59 D HA -0.247 4.397 4.640 0.007 0.000 0.202 59 D C 1.939 178.412 176.300 0.289 0.000 0.993 59 D CA 2.179 56.277 54.000 0.164 0.000 0.874 59 D CB -0.680 40.036 40.800 -0.141 0.000 0.922 59 D HN 0.519 nan 8.370 nan 0.000 0.464 60 I N -2.454 118.248 120.570 0.221 0.000 2.830 60 I HA -0.101 4.073 4.170 0.007 0.000 0.263 60 I C 1.853 178.161 176.117 0.318 0.000 1.230 60 I CA 0.792 62.360 61.300 0.446 0.000 1.480 60 I CB -0.233 37.963 38.000 0.327 0.000 1.095 60 I HN -0.093 nan 8.210 nan 0.000 0.455 61 L N 1.084 122.272 121.223 -0.058 0.000 2.354 61 L HA 0.026 4.370 4.340 0.007 0.000 0.212 61 L C 2.860 179.591 176.870 -0.231 0.000 1.091 61 L CA 0.885 55.512 54.840 -0.355 0.000 0.828 61 L CB -0.444 41.167 42.059 -0.747 0.000 0.973 61 L HN 0.375 nan 8.230 nan 0.000 0.461 62 S N 0.653 116.391 115.700 0.063 0.000 2.383 62 S HA -0.072 4.403 4.470 0.007 0.000 0.229 62 S C -0.806 173.955 174.600 0.268 0.000 1.030 62 S CA 0.785 59.214 58.200 0.382 0.000 1.002 62 S CB -1.792 61.777 63.200 0.614 0.000 0.829 62 S HN 0.244 nan 8.310 nan 0.000 0.467 63 P HA 0.158 nan 4.420 nan 0.000 0.253 63 P C 0.542 177.849 177.300 0.012 0.000 1.281 63 P CA 0.424 63.549 63.100 0.042 0.000 0.792 63 P CB -0.004 31.685 31.700 -0.018 0.000 1.193 64 Q N -1.539 118.209 119.800 -0.086 0.000 2.319 64 Q HA 0.206 4.551 4.340 0.007 0.000 0.209 64 Q C 0.533 176.478 176.000 -0.091 0.000 0.884 64 Q CA 0.180 55.965 55.803 -0.029 0.000 0.938 64 Q CB -0.107 28.568 28.738 -0.106 0.000 1.098 64 Q HN 0.335 nan 8.270 nan 0.000 0.517 70 K N 0.761 121.116 120.400 -0.075 0.000 2.487 70 K HA 0.188 4.513 4.320 0.007 0.000 0.192 70 K C 1.584 178.122 176.600 -0.103 0.000 1.027 70 K CA 0.396 56.614 56.287 -0.116 0.000 1.054 70 K CB 0.066 32.401 32.500 -0.275 0.000 0.824 70 K HN 0.483 nan 8.250 nan 0.000 0.510 71 V N 0.563 120.452 119.914 -0.041 0.000 2.913 71 V HA -0.197 3.927 4.120 0.007 0.000 0.260 71 V C 0.843 176.756 176.094 -0.301 0.000 1.098 71 V CA 1.370 63.545 62.300 -0.209 0.000 1.121 71 V CB -0.464 31.133 31.823 -0.376 0.000 0.714 71 V HN 0.233 nan 8.190 nan 0.000 0.487 72 Y N -0.719 119.468 120.300 -0.187 0.000 2.462 72 Y HA 0.293 4.847 4.550 0.007 0.000 0.293 72 Y C 0.942 176.761 175.900 -0.135 0.000 1.195 72 Y CA -0.292 57.713 58.100 -0.157 0.000 1.276 72 Y CB -0.071 38.327 38.460 -0.104 0.000 1.082 72 Y HN 0.010 nan 8.280 nan 0.000 0.514 73 V N 1.953 121.867 119.914 -0.000 0.000 2.521 73 V HA -0.041 4.083 4.120 0.007 0.000 0.286 73 V C 0.471 176.560 176.094 -0.007 0.000 1.034 73 V CA -0.860 61.422 62.300 -0.029 0.000 1.045 73 V CB 0.780 32.577 31.823 -0.044 0.000 0.974 73 V HN 0.156 nan 8.190 nan 0.000 0.480 74 K N 4.304 124.670 120.400 -0.057 0.000 2.383 74 K HA 0.174 4.499 4.320 0.007 0.000 0.286 74 K C -0.676 175.852 176.600 -0.121 0.000 1.051 74 K CA -0.132 56.144 56.287 -0.018 0.000 0.974 74 K CB 0.118 32.623 32.500 0.009 0.000 0.968 74 K HN 0.778 nan 8.250 nan 0.000 0.475 75 H N 3.664 122.732 119.070 -0.004 0.000 2.495 75 H HA 0.338 4.901 4.556 0.012 0.000 0.348 75 H C -2.157 173.164 175.328 -0.013 0.000 1.113 75 H CA -1.674 54.355 56.048 -0.031 0.000 1.195 75 H CB 1.386 31.101 29.762 -0.078 0.000 1.521 75 H HN 0.585 nan 8.280 nan 0.000 0.509 76 P HA 0.117 nan 4.420 nan 0.000 0.272 76 P C 0.294 177.624 177.300 0.050 0.000 1.223 76 P CA -0.367 62.759 63.100 0.043 0.000 0.784 76 P CB 0.880 32.585 31.700 0.009 0.000 0.923 77 A N 2.072 124.923 122.820 0.052 0.000 2.024 77 A HA -0.184 4.140 4.320 0.007 0.000 0.220 77 A C 1.416 179.019 177.584 0.032 0.000 1.164 77 A CA 1.893 53.956 52.037 0.043 0.000 0.643 77 A CB -1.035 17.989 19.000 0.039 0.000 0.806 77 A HN 0.688 nan 8.150 nan 0.000 0.451 78 D N -0.901 119.525 120.400 0.045 0.000 2.339 78 D HA 0.120 4.764 4.640 0.007 0.000 0.217 78 D C 0.240 176.555 176.300 0.025 0.000 1.050 78 D CA -0.004 54.031 54.000 0.058 0.000 0.856 78 D CB -0.258 40.615 40.800 0.121 0.000 0.922 78 D HN 0.445 nan 8.370 nan 0.000 0.518 79 I N 1.391 121.931 120.570 -0.052 0.000 2.382 79 I HA 0.250 4.425 4.170 0.007 0.000 0.285 79 I C -2.440 173.563 176.117 -0.191 0.000 1.007 79 I CA -2.406 58.791 61.300 -0.173 0.000 1.142 79 I CB 1.820 39.610 38.000 -0.349 0.000 1.289 79 I HN -0.408 nan 8.210 nan 0.000 0.453 80 P HA -0.079 nan 4.420 nan 0.000 0.261 80 P C -0.497 176.616 177.300 -0.311 0.000 1.183 80 P CA 0.117 63.117 63.100 -0.168 0.000 0.761 80 P CB 0.411 32.050 31.700 -0.103 0.000 0.785 81 D N 2.881 123.090 120.400 -0.319 0.000 2.522 81 D HA -0.001 4.644 4.640 0.007 0.000 0.218 81 D C 0.921 177.049 176.300 -0.286 0.000 1.149 81 D CA -0.447 53.239 54.000 -0.523 0.000 0.981 81 D CB -0.344 40.200 40.800 -0.427 0.000 1.041 81 D HN 0.299 nan 8.370 nan 0.000 0.518 82 Y N 3.393 123.467 120.300 -0.376 0.000 2.102 82 Y HA -0.300 4.254 4.550 0.007 0.000 0.280 82 Y C 1.807 177.520 175.900 -0.312 0.000 1.178 82 Y CA 1.974 59.906 58.100 -0.281 0.000 1.146 82 Y CB 0.231 38.534 38.460 -0.261 0.000 0.968 82 Y HN 0.223 nan 8.280 nan 0.000 0.504 83 K N -0.256 119.907 120.400 -0.396 0.000 2.097 83 K HA -0.132 4.192 4.320 0.007 0.000 0.205 83 K C 2.114 178.579 176.600 -0.225 0.000 1.050 83 K CA 1.481 57.389 56.287 -0.632 0.000 0.938 83 K CB -0.100 31.878 32.500 -0.870 0.000 0.718 83 K HN 0.288 nan 8.250 nan 0.000 0.442 84 K N 0.754 121.066 120.400 -0.147 0.000 2.097 84 K HA -0.052 4.272 4.320 0.007 0.000 0.205 84 K C 2.004 178.663 176.600 0.097 0.000 1.050 84 K CA 0.933 57.239 56.287 0.032 0.000 0.938 84 K CB -0.065 32.387 32.500 -0.081 0.000 0.718 84 K HN 0.062 nan 8.250 nan 0.000 0.442 85 L N 1.305 122.496 121.223 -0.053 0.000 2.191 85 L HA -0.172 4.173 4.340 0.007 0.000 0.212 85 L C 2.486 179.310 176.870 -0.078 0.000 1.103 85 L CA 1.177 55.987 54.840 -0.051 0.000 0.769 85 L CB -0.588 41.416 42.059 -0.092 0.000 0.908 85 L HN 0.243 nan 8.230 nan 0.000 0.438 86 S N -0.659 114.922 115.700 -0.199 0.000 2.469 86 S HA -0.084 4.390 4.470 0.007 0.000 0.238 86 S C 0.687 175.143 174.600 -0.240 0.000 0.998 86 S CA 0.202 58.225 58.200 -0.295 0.000 0.957 86 S CB -0.566 62.361 63.200 -0.455 0.000 0.764 86 S HN 0.143 nan 8.310 nan 0.000 0.514 87 F N 2.515 122.481 119.950 0.026 0.000 2.380 87 F HA 0.394 4.925 4.527 0.007 0.000 0.325 87 F C -0.984 174.840 175.800 0.041 0.000 1.136 87 F CA -2.175 55.874 58.000 0.081 0.000 1.171 87 F CB 0.701 39.793 39.000 0.154 0.000 1.230 87 F HN -0.084 nan 8.300 nan 0.000 0.554 88 P HA -0.052 nan 4.420 nan 0.000 0.236 88 P C 0.548 177.969 177.300 0.201 0.000 1.177 88 P CA 1.014 64.297 63.100 0.304 0.000 0.773 88 P CB 0.250 32.046 31.700 0.160 0.000 0.878 89 E N 0.409 120.627 120.200 0.030 0.000 2.051 89 E HA 0.132 4.487 4.350 0.007 0.000 0.192 89 E C 1.462 177.957 176.600 -0.175 0.000 0.991 89 E CA 1.490 57.863 56.400 -0.045 0.000 0.799 89 E CB -0.751 28.913 29.700 -0.061 0.000 0.748 89 E HN 0.331 nan 8.360 nan 0.000 0.449 90 G N -0.614 107.890 108.800 -0.493 0.000 2.472 90 G HA2 -0.025 3.939 3.960 0.007 0.000 0.205 90 G HA3 -0.025 3.939 3.960 0.007 0.000 0.205 90 G C -0.718 173.967 174.900 -0.358 0.000 1.270 90 G CA -0.504 44.038 45.100 -0.931 0.000 0.974 90 G HN 0.417 nan 8.290 nan 0.000 0.542 91 F N -1.697 118.018 119.950 -0.390 0.000 2.686 91 F HA 0.886 5.417 4.527 0.007 0.000 0.311 91 F C -0.534 175.243 175.800 -0.037 0.000 1.128 91 F CA -1.416 56.474 58.000 -0.183 0.000 0.946 91 F CB 1.377 40.283 39.000 -0.156 0.000 1.336 91 F HN 0.587 nan 8.300 nan 0.000 0.457 92 K N 1.908 122.339 120.400 0.052 0.000 2.156 92 K HA 0.475 4.800 4.320 0.007 0.000 0.250 92 K C -1.482 175.248 176.600 0.216 0.000 0.955 92 K CA -0.767 55.489 56.287 -0.051 0.000 0.855 92 K CB 2.125 34.593 32.500 -0.054 0.000 1.101 92 K HN 0.817 nan 8.250 nan 0.000 0.434 93 W N 1.070 122.358 121.300 -0.021 0.000 3.033 93 W HA 0.552 5.220 4.660 0.012 0.000 0.336 93 W C -1.107 175.346 176.519 -0.109 0.000 1.173 93 W CA -0.661 56.684 57.345 0.000 0.000 1.185 93 W CB 0.982 30.517 29.460 0.124 0.000 1.425 93 W HN 0.532 nan 8.180 nan 0.000 0.536 94 E N 1.552 121.851 120.200 0.164 0.000 2.392 94 E HA 0.660 5.015 4.350 0.007 0.000 0.269 94 E C -1.351 175.308 176.600 0.098 0.000 0.924 94 E CA -1.189 55.228 56.400 0.028 0.000 0.784 94 E CB 3.750 33.407 29.700 -0.071 0.000 1.292 94 E HN 0.436 nan 8.360 nan 0.000 0.447 95 R N 0.655 121.169 120.500 0.023 0.000 2.663 95 R HA 0.454 4.798 4.340 0.007 0.000 0.267 95 R C -2.034 174.185 176.300 -0.136 0.000 1.038 95 R CA -0.510 55.565 56.100 -0.041 0.000 0.886 95 R CB 1.667 32.009 30.300 0.070 0.000 1.249 95 R HN 0.312 nan 8.270 nan 0.000 0.463 96 V N 4.082 123.890 119.914 -0.177 0.000 2.459 96 V HA 0.506 4.631 4.120 0.007 0.000 0.295 96 V C -0.045 175.871 176.094 -0.297 0.000 1.029 96 V CA -0.642 61.538 62.300 -0.198 0.000 0.874 96 V CB 1.691 33.428 31.823 -0.143 0.000 0.985 96 V HN 0.706 nan 8.190 nan 0.000 0.438 97 M N 4.634 124.046 119.600 -0.313 0.000 2.114 97 M HA 0.470 4.954 4.480 0.007 0.000 0.332 97 M C -0.688 175.485 176.300 -0.212 0.000 1.014 97 M CA -0.357 54.692 55.300 -0.418 0.000 0.956 97 M CB 1.295 33.580 32.600 -0.525 0.000 1.551 97 M HN 0.541 nan 8.290 nan 0.000 0.427 98 N N 3.693 122.260 118.700 -0.222 0.000 2.485 98 N HA 0.392 5.136 4.740 0.007 0.000 0.243 98 N C -1.331 174.100 175.510 -0.132 0.000 0.987 98 N CA -0.015 52.977 53.050 -0.096 0.000 0.940 98 N CB 0.785 39.231 38.487 -0.069 0.000 1.122 98 N HN 0.384 nan 8.380 nan 0.000 0.509 99 F N 0.762 120.674 119.950 -0.063 0.000 2.379 99 F HA 0.149 4.681 4.527 0.009 0.000 0.332 99 F C 2.070 177.839 175.800 -0.052 0.000 1.096 99 F CA -0.770 57.188 58.000 -0.071 0.000 1.105 99 F CB 1.150 40.168 39.000 0.030 0.000 1.189 99 F HN 0.468 nan 8.300 nan 0.000 0.515 100 E N -0.222 120.029 120.200 0.085 0.000 2.338 100 E HA -0.171 4.183 4.350 0.007 0.000 0.197 100 E C 0.360 177.063 176.600 0.172 0.000 1.007 100 E CA 1.271 57.734 56.400 0.105 0.000 0.849 100 E CB -0.340 29.410 29.700 0.084 0.000 0.774 100 E HN 0.656 nan 8.360 nan 0.000 0.506 101 D N -0.375 120.192 120.400 0.279 0.000 2.358 101 D HA 0.147 4.791 4.640 0.007 0.000 0.224 101 D C 1.221 177.590 176.300 0.115 0.000 1.123 101 D CA 0.279 54.408 54.000 0.216 0.000 0.833 101 D CB 0.576 41.542 40.800 0.275 0.000 0.946 101 D HN 0.318 nan 8.370 nan 0.000 0.505 102 G N -0.720 108.125 108.800 0.076 0.000 2.213 102 G HA2 -0.157 3.807 3.960 0.007 0.000 0.226 102 G HA3 -0.157 3.807 3.960 0.007 0.000 0.226 102 G C 0.717 175.527 174.900 -0.150 0.000 0.992 102 G CA -0.182 44.907 45.100 -0.019 0.000 0.632 102 G HN 0.755 nan 8.290 nan 0.000 0.511 103 G N -0.392 108.230 108.800 -0.296 0.000 2.414 103 G HA2 0.543 4.508 3.960 0.007 0.000 0.236 103 G HA3 0.543 4.508 3.960 0.007 0.000 0.236 103 G C -0.210 174.424 174.900 -0.443 0.000 1.293 103 G CA 0.763 45.282 45.100 -0.967 0.000 0.869 103 G HN 1.157 nan 8.290 nan 0.000 0.556 104 V N 2.135 121.762 119.914 -0.477 0.000 2.760 104 V HA 0.492 4.616 4.120 0.007 0.000 0.309 104 V C -0.349 175.665 176.094 -0.134 0.000 1.077 104 V CA -0.690 61.525 62.300 -0.142 0.000 0.910 104 V CB 2.077 33.823 31.823 -0.129 0.000 1.008 104 V HN 0.609 nan 8.190 nan 0.000 0.424 105 V N 3.086 122.968 119.914 -0.054 0.000 2.656 105 V HA 0.740 4.864 4.120 0.007 0.000 0.307 105 V C 0.087 176.017 176.094 -0.274 0.000 1.051 105 V CA -0.414 61.755 62.300 -0.217 0.000 0.893 105 V CB 2.456 34.106 31.823 -0.288 0.000 0.999 105 V HN 1.051 nan 8.190 nan 0.000 0.426 106 T N 1.435 115.796 114.554 -0.321 0.000 2.912 106 T HA 0.886 5.241 4.350 0.007 0.000 0.288 106 T C -0.828 173.670 174.700 -0.336 0.000 1.030 106 T CA -0.742 61.195 62.100 -0.271 0.000 1.020 106 T CB 1.911 70.668 68.868 -0.186 0.000 1.056 106 T HN 0.406 nan 8.240 nan 0.000 0.480 107 V N 0.998 120.765 119.914 -0.246 0.000 2.841 107 V HA 0.814 4.938 4.120 0.007 0.000 0.310 107 V C -0.123 175.811 176.094 -0.267 0.000 1.090 107 V CA -0.800 61.364 62.300 -0.228 0.000 0.930 107 V CB 2.027 33.785 31.823 -0.108 0.000 1.014 107 V HN 1.192 nan 8.190 nan 0.000 0.425 108 T N 2.987 117.339 114.554 -0.337 0.000 2.916 108 T HA 0.564 4.919 4.350 0.007 0.000 0.298 108 T C -1.444 172.922 174.700 -0.557 0.000 1.031 108 T CA -0.349 61.514 62.100 -0.395 0.000 0.993 108 T CB 1.760 70.483 68.868 -0.241 0.000 1.045 108 T HN 0.752 nan 8.240 nan 0.000 0.454 109 Q N 2.863 122.213 119.800 -0.750 0.000 2.345 109 Q HA 0.394 4.739 4.340 0.007 0.000 0.275 109 Q C -2.004 173.657 176.000 -0.565 0.000 1.063 109 Q CA -0.563 54.733 55.803 -0.845 0.000 0.819 109 Q CB 2.477 30.125 28.738 -1.818 0.000 1.356 109 Q HN 0.849 nan 8.270 nan 0.000 0.418 110 D N 0.302 120.487 120.400 -0.358 0.000 2.375 110 D HA 0.465 5.109 4.640 0.007 0.000 0.247 110 D C -1.370 174.832 176.300 -0.164 0.000 1.061 110 D CA -0.105 53.751 54.000 -0.241 0.000 0.834 110 D CB 1.406 42.128 40.800 -0.130 0.000 1.247 110 D HN 0.263 nan 8.370 nan 0.000 0.489 111 S N 1.666 117.224 115.700 -0.237 0.000 2.478 111 S HA 0.663 5.138 4.470 0.007 0.000 0.312 111 S C -0.726 173.930 174.600 0.093 0.000 1.094 111 S CA -0.773 57.411 58.200 -0.027 0.000 1.081 111 S CB 1.285 64.254 63.200 -0.385 0.000 1.007 111 S HN 0.552 nan 8.310 nan 0.000 0.475 112 S N 2.485 118.357 115.700 0.288 0.000 2.811 112 S HA 0.892 5.366 4.470 0.007 0.000 0.311 112 S C -1.325 173.556 174.600 0.467 0.000 1.152 112 S CA -0.883 57.496 58.200 0.297 0.000 0.864 112 S CB 1.219 64.510 63.200 0.150 0.000 1.226 112 S HN 0.486 nan 8.310 nan 0.000 0.541 113 L N 0.291 121.712 121.223 0.330 0.000 2.464 113 L HA 0.553 4.897 4.340 0.007 0.000 0.266 113 L C -1.673 175.242 176.870 0.075 0.000 0.965 113 L CA -0.178 54.783 54.840 0.202 0.000 0.833 113 L CB 1.988 44.201 42.059 0.257 0.000 1.296 113 L HN 0.893 nan 8.230 nan 0.000 0.405 114 Q N 4.206 124.004 119.800 -0.005 0.000 2.347 114 Q HA 0.356 4.700 4.340 0.007 0.000 0.265 114 Q C -1.257 174.711 176.000 -0.054 0.000 1.024 114 Q CA -0.690 55.106 55.803 -0.012 0.000 0.731 114 Q CB 1.544 30.284 28.738 0.004 0.000 1.245 114 Q HN 0.648 nan 8.270 nan 0.000 0.472 115 D N 2.402 122.774 120.400 -0.048 0.000 2.971 115 D HA -0.233 4.412 4.640 0.007 0.000 0.212 115 D C 0.884 177.127 176.300 -0.096 0.000 1.243 115 D CA 1.732 55.698 54.000 -0.057 0.000 0.781 115 D CB -0.485 40.298 40.800 -0.029 0.000 0.894 115 D HN 1.145 nan 8.370 nan 0.000 0.392 116 G N -0.081 108.617 108.800 -0.170 0.000 2.205 116 G HA2 -0.343 3.622 3.960 0.007 0.000 0.261 116 G HA3 -0.343 3.622 3.960 0.007 0.000 0.261 116 G C 0.462 175.196 174.900 -0.278 0.000 0.980 116 G CA 0.364 45.340 45.100 -0.206 0.000 0.632 116 G HN 0.823 nan 8.290 nan 0.000 0.533 117 C N 1.548 120.692 119.300 -0.260 0.000 2.316 117 C HA 0.755 5.219 4.460 0.007 0.000 0.324 117 C C 0.541 175.407 174.990 -0.207 0.000 1.226 117 C CA -1.590 57.313 59.018 -0.191 0.000 1.450 117 C CB -0.945 26.754 27.740 -0.069 0.000 2.123 117 C HN 0.287 nan 8.230 nan 0.000 0.454 118 F N 5.965 125.871 119.950 -0.074 0.000 2.471 118 F HA 0.477 5.009 4.527 0.008 0.000 0.353 118 F C 0.794 176.485 175.800 -0.183 0.000 1.113 118 F CA -0.154 57.762 58.000 -0.141 0.000 1.262 118 F CB 0.620 39.452 39.000 -0.281 0.000 1.146 118 F HN 0.289 nan 8.300 nan 0.000 0.578 119 I N 4.197 124.845 120.570 0.130 0.000 2.410 119 I HA 0.210 4.384 4.170 0.007 0.000 0.286 119 I C -1.045 175.209 176.117 0.228 0.000 1.009 119 I CA -0.974 60.388 61.300 0.103 0.000 1.111 119 I CB 1.039 39.112 38.000 0.121 0.000 1.262 119 I HN 0.368 nan 8.210 nan 0.000 0.443 120 Y N 4.896 125.311 120.300 0.191 0.000 2.328 120 Y HA 0.472 5.026 4.550 0.007 0.000 0.337 120 Y C 0.192 176.151 175.900 0.099 0.000 0.966 120 Y CA -1.577 56.596 58.100 0.121 0.000 1.136 120 Y CB 1.555 40.114 38.460 0.166 0.000 1.170 120 Y HN 0.346 nan 8.280 nan 0.000 0.470 121 K N 3.219 123.715 120.400 0.159 0.000 2.358 121 K HA 0.719 5.043 4.320 0.007 0.000 0.260 121 K C -1.302 175.272 176.600 -0.043 0.000 0.956 121 K CA -0.705 55.621 56.287 0.065 0.000 0.834 121 K CB 2.131 34.643 32.500 0.020 0.000 1.102 121 K HN 0.316 nan 8.250 nan 0.000 0.431 122 V N 2.706 122.613 119.914 -0.012 0.000 2.604 122 V HA 0.425 4.549 4.120 0.007 0.000 0.305 122 V C -0.509 175.550 176.094 -0.058 0.000 1.043 122 V CA -1.033 61.208 62.300 -0.099 0.000 0.888 122 V CB 1.808 33.616 31.823 -0.024 0.000 0.995 122 V HN 0.657 nan 8.190 nan 0.000 0.429 123 K N 3.485 123.823 120.400 -0.104 0.000 2.324 123 K HA 0.669 4.994 4.320 0.007 0.000 0.253 123 K C -1.613 174.990 176.600 0.004 0.000 0.932 123 K CA -0.504 55.752 56.287 -0.052 0.000 0.799 123 K CB 2.816 35.265 32.500 -0.084 0.000 1.154 123 K HN 0.629 nan 8.250 nan 0.000 0.425 124 F N 3.767 123.630 119.950 -0.145 0.000 2.557 124 F HA 0.515 5.045 4.527 0.006 0.000 0.316 124 F C -1.334 174.411 175.800 -0.093 0.000 1.141 124 F CA -0.776 57.161 58.000 -0.105 0.000 0.922 124 F CB 1.047 40.012 39.000 -0.058 0.000 1.194 124 F HN 0.355 nan 8.300 nan 0.000 0.443 125 I N 5.404 125.841 120.570 -0.222 0.000 2.439 125 I HA 0.496 4.671 4.170 0.007 0.000 0.285 125 I C -0.177 175.811 176.117 -0.214 0.000 1.021 125 I CA -0.762 60.477 61.300 -0.102 0.000 1.091 125 I CB 1.917 39.863 38.000 -0.090 0.000 1.242 125 I HN 0.751 nan 8.210 nan 0.000 0.439 126 G N 5.712 114.513 108.800 0.001 0.000 2.470 126 G HA2 0.703 4.667 3.960 0.007 0.000 0.320 126 G HA3 0.703 4.667 3.960 0.007 0.000 0.320 126 G C -0.876 174.112 174.900 0.146 0.000 1.245 126 G CA -0.514 44.649 45.100 0.104 0.000 0.935 126 G HN 0.498 nan 8.290 nan 0.000 0.476 127 V N 0.213 120.117 119.914 -0.015 0.000 3.130 127 V HA 0.786 4.910 4.120 0.007 0.000 0.310 127 V C 0.331 176.273 176.094 -0.253 0.000 1.158 127 V CA -1.046 61.219 62.300 -0.058 0.000 1.029 127 V CB 1.815 33.599 31.823 -0.066 0.000 1.057 127 V HN 0.857 nan 8.190 nan 0.000 0.436 128 N N 0.004 118.619 118.700 -0.142 0.000 2.776 128 N HA -0.186 4.559 4.740 0.007 0.000 0.250 128 N C -0.847 174.510 175.510 -0.255 0.000 1.112 128 N CA 0.964 53.911 53.050 -0.173 0.000 0.733 128 N CB -1.590 36.781 38.487 -0.194 0.000 1.097 128 N HN 0.764 nan 8.380 nan 0.000 0.558 129 F N 0.886 120.796 119.950 -0.067 0.000 2.438 129 F HA 0.351 4.882 4.527 0.006 0.000 0.356 129 F C -1.272 174.501 175.800 -0.045 0.000 1.099 129 F CA -1.639 56.313 58.000 -0.080 0.000 1.185 129 F CB 0.536 39.452 39.000 -0.140 0.000 1.115 129 F HN -0.054 nan 8.300 nan 0.000 0.526 130 P HA 0.012 nan 4.420 nan 0.000 0.265 130 P C 0.450 177.785 177.300 0.059 0.000 1.193 130 P CA 0.154 63.295 63.100 0.069 0.000 0.765 130 P CB 0.745 32.476 31.700 0.052 0.000 0.823 131 S N 1.549 117.273 115.700 0.040 0.000 2.387 131 S HA -0.210 4.265 4.470 0.007 0.000 0.230 131 S C 1.086 175.689 174.600 0.004 0.000 1.035 131 S CA 1.709 59.924 58.200 0.025 0.000 1.014 131 S CB -0.751 62.461 63.200 0.021 0.000 0.836 131 S HN 0.637 nan 8.310 nan 0.000 0.466 132 D N 1.329 121.729 120.400 -0.001 0.000 2.363 132 D HA 0.267 4.912 4.640 0.007 0.000 0.214 132 D C 0.815 177.092 176.300 -0.039 0.000 1.093 132 D CA -0.027 53.961 54.000 -0.019 0.000 0.837 132 D CB -0.643 40.149 40.800 -0.013 0.000 0.948 132 D HN 0.377 nan 8.370 nan 0.000 0.507 133 G N 1.603 110.379 108.800 -0.039 0.000 2.651 133 G HA2 0.270 4.235 3.960 0.007 0.000 0.260 133 G HA3 0.270 4.235 3.960 0.007 0.000 0.260 133 G C -1.344 173.451 174.900 -0.175 0.000 1.216 133 G CA -1.024 44.019 45.100 -0.095 0.000 0.913 133 G HN -0.085 nan 8.290 nan 0.000 0.535 134 P HA -0.063 nan 4.420 nan 0.000 0.223 134 P C 1.789 178.913 177.300 -0.292 0.000 1.151 134 P CA 0.440 63.334 63.100 -0.343 0.000 0.787 134 P CB 0.202 31.581 31.700 -0.535 0.000 0.788 135 V N -0.018 119.719 119.914 -0.294 0.000 2.302 135 V HA -0.156 3.969 4.120 0.007 0.000 0.243 135 V C 2.583 178.566 176.094 -0.185 0.000 1.036 135 V CA 1.624 63.771 62.300 -0.256 0.000 1.020 135 V CB -1.028 30.526 31.823 -0.448 0.000 0.657 135 V HN 0.017 nan 8.190 nan 0.000 0.453 136 M N -0.514 119.001 119.600 -0.141 0.000 2.394 136 M HA -0.015 4.470 4.480 0.007 0.000 0.264 136 M C 1.718 177.971 176.300 -0.078 0.000 1.073 136 M CA 1.180 56.434 55.300 -0.076 0.000 1.111 136 M CB -0.858 31.724 32.600 -0.029 0.000 1.401 136 M HN 0.332 nan 8.290 nan 0.000 0.448 137 Q N 0.505 120.246 119.800 -0.099 0.000 2.280 137 Q HA 0.132 4.477 4.340 0.007 0.000 0.201 137 Q C -0.137 175.797 176.000 -0.110 0.000 0.890 137 Q CA -0.012 55.736 55.803 -0.091 0.000 0.947 137 Q CB 0.245 28.933 28.738 -0.084 0.000 1.081 137 Q HN 0.452 nan 8.270 nan 0.000 0.502 138 K N 0.779 121.098 120.400 -0.136 0.000 3.257 138 K HA -0.209 4.115 4.320 0.007 0.000 0.270 138 K C 0.072 176.585 176.600 -0.145 0.000 0.984 138 K CA 0.578 56.769 56.287 -0.160 0.000 0.739 138 K CB -1.069 31.331 32.500 -0.167 0.000 1.351 138 K HN 0.221 nan 8.250 nan 0.000 0.463 139 K N 0.152 120.464 120.400 -0.146 0.000 2.372 139 K HA 0.002 4.326 4.320 0.007 0.000 0.200 139 K C 0.812 177.337 176.600 -0.125 0.000 1.022 139 K CA 0.486 56.697 56.287 -0.127 0.000 1.125 139 K CB 0.577 33.000 32.500 -0.129 0.000 0.855 139 K HN 0.459 nan 8.250 nan 0.000 0.524 140 T N -1.629 112.842 114.554 -0.140 0.000 2.934 140 T HA 0.500 4.854 4.350 0.007 0.000 0.283 140 T C 0.351 174.981 174.700 -0.117 0.000 1.005 140 T CA -0.774 61.250 62.100 -0.126 0.000 1.041 140 T CB 1.181 69.964 68.868 -0.142 0.000 1.042 140 T HN -0.004 nan 8.240 nan 0.000 0.505 141 M N 1.541 121.085 119.600 -0.094 0.000 3.637 141 M HA 0.445 4.929 4.480 0.007 0.000 0.452 141 M C 0.451 176.740 176.300 -0.018 0.000 1.718 141 M CA -0.351 54.922 55.300 -0.046 0.000 0.690 141 M CB 0.867 33.452 32.600 -0.025 0.000 1.448 141 M HN 1.311 nan 8.290 nan 0.000 0.524 142 G N 0.049 108.809 108.800 -0.066 0.000 2.707 142 G HA2 -0.155 3.809 3.960 0.007 0.000 0.686 142 G HA3 -0.155 3.809 3.960 0.007 0.000 0.686 142 G C -1.438 173.433 174.900 -0.048 0.000 1.315 142 G CA -1.158 43.934 45.100 -0.013 0.000 0.832 142 G HN 0.428 nan 8.290 nan 0.000 0.573 143 W N 0.806 122.192 121.300 0.142 0.000 2.313 143 W HA 0.580 5.239 4.660 -0.002 0.000 0.328 143 W C 0.934 177.512 176.519 0.099 0.000 1.197 143 W CA -0.603 56.812 57.345 0.117 0.000 1.235 143 W CB 0.786 30.297 29.460 0.084 0.000 1.158 143 W HN 0.516 nan 8.180 nan 0.000 0.578 144 E N 1.259 121.677 120.200 0.363 0.000 2.392 144 E HA 0.295 4.649 4.350 0.007 0.000 0.259 144 E C 0.206 176.905 176.600 0.165 0.000 1.108 144 E CA -0.183 56.353 56.400 0.227 0.000 0.916 144 E CB 0.616 30.418 29.700 0.169 0.000 0.989 144 E HN 0.499 nan 8.360 nan 0.000 0.432 145 A N 1.716 124.595 122.820 0.098 0.000 2.507 145 A HA 0.246 4.571 4.320 0.007 0.000 0.235 145 A C 0.403 177.976 177.584 -0.019 0.000 1.070 145 A CA 0.295 52.351 52.037 0.032 0.000 0.768 145 A CB 0.108 19.123 19.000 0.025 0.000 1.011 145 A HN 0.595 nan 8.150 nan 0.000 0.502 146 S N -0.131 115.520 115.700 -0.081 0.000 2.667 146 S HA 0.850 5.325 4.470 0.007 0.000 0.292 146 S C -0.616 173.908 174.600 -0.126 0.000 1.126 146 S CA -0.476 57.647 58.200 -0.128 0.000 0.881 146 S CB 1.913 64.965 63.200 -0.245 0.000 1.132 146 S HN 0.844 nan 8.310 nan 0.000 0.492 147 T N 1.257 115.740 114.554 -0.119 0.000 3.031 147 T HA 0.427 4.782 4.350 0.007 0.000 0.305 147 T C -1.174 173.492 174.700 -0.057 0.000 0.985 147 T CA -0.477 61.576 62.100 -0.078 0.000 1.008 147 T CB 1.273 70.102 68.868 -0.065 0.000 1.005 147 T HN 0.749 nan 8.240 nan 0.000 0.444 148 E N 2.590 122.731 120.200 -0.097 0.000 2.266 148 E HA 0.388 4.743 4.350 0.007 0.000 0.277 148 E C -0.234 176.250 176.600 -0.193 0.000 1.018 148 E CA -0.949 55.354 56.400 -0.161 0.000 0.840 148 E CB 0.805 30.368 29.700 -0.229 0.000 1.082 148 E HN 0.253 nan 8.360 nan 0.000 0.395 149 R N 5.137 125.471 120.500 -0.276 0.000 2.215 149 R HA 0.291 4.635 4.340 0.007 0.000 0.336 149 R C -1.532 174.447 176.300 -0.535 0.000 0.996 149 R CA -0.505 55.229 56.100 -0.611 0.000 0.847 149 R CB -0.214 29.860 30.300 -0.376 0.000 1.127 149 R HN 0.469 nan 8.270 nan 0.000 0.465 150 L N 5.800 126.578 121.223 -0.741 0.000 2.322 150 L HA 0.644 4.989 4.340 0.007 0.000 0.269 150 L C -0.704 175.947 176.870 -0.365 0.000 1.012 150 L CA -0.900 53.615 54.840 -0.543 0.000 0.815 150 L CB 1.427 43.087 42.059 -0.665 0.000 1.295 150 L HN 0.606 nan 8.230 nan 0.000 0.438 151 Y N -0.747 119.391 120.300 -0.270 0.000 2.604 151 Y HA 0.701 5.255 4.550 0.005 0.000 0.331 151 Y C -3.083 172.779 175.900 -0.063 0.000 1.158 151 Y CA -2.503 55.529 58.100 -0.112 0.000 1.056 151 Y CB 1.001 39.441 38.460 -0.034 0.000 1.330 151 Y HN 0.323 nan 8.280 nan 0.000 0.457 152 P HA 0.374 nan 4.420 nan 0.000 0.279 152 P C -1.203 176.135 177.300 0.063 0.000 1.239 152 P CA -0.173 62.893 63.100 -0.057 0.000 0.789 152 P CB 1.977 33.665 31.700 -0.020 0.000 0.933 153 R N 2.090 122.578 120.500 -0.020 0.000 2.561 153 R HA 0.255 4.600 4.340 0.007 0.000 0.266 153 R C -0.870 175.433 176.300 0.004 0.000 1.091 153 R CA -0.324 55.810 56.100 0.056 0.000 0.927 153 R CB 0.721 31.126 30.300 0.175 0.000 1.240 153 R HN 0.308 nan 8.270 nan 0.000 0.449 154 D N 2.829 123.240 120.400 0.019 0.000 2.870 154 D HA -0.155 4.489 4.640 0.007 0.000 0.228 154 D C 0.677 176.978 176.300 0.002 0.000 1.147 154 D CA 2.301 56.307 54.000 0.009 0.000 0.757 154 D CB -0.914 39.891 40.800 0.007 0.000 1.091 154 D HN 1.087 nan 8.370 nan 0.000 0.429 155 G N -1.982 106.815 108.800 -0.004 0.000 2.175 155 G HA2 -0.250 3.714 3.960 0.007 0.000 0.265 155 G HA3 -0.250 3.714 3.960 0.007 0.000 0.265 155 G C 0.595 175.487 174.900 -0.013 0.000 0.979 155 G CA 1.582 46.682 45.100 -0.001 0.000 0.663 155 G HN 1.331 nan 8.290 nan 0.000 0.533 156 V N -3.489 116.389 119.914 -0.060 0.000 3.145 156 V HA 0.933 5.058 4.120 0.007 0.000 0.311 156 V C 0.046 175.966 176.094 -0.289 0.000 1.238 156 V CA -1.322 60.911 62.300 -0.113 0.000 1.066 156 V CB 1.913 33.739 31.823 0.005 0.000 1.144 156 V HN 0.796 nan 8.190 nan 0.000 0.465 157 L N 1.495 122.503 121.223 -0.358 0.000 2.307 157 L HA 0.704 5.049 4.340 0.007 0.000 0.284 157 L C -0.231 176.514 176.870 -0.208 0.000 1.023 157 L CA -0.050 54.579 54.840 -0.350 0.000 0.810 157 L CB 0.920 42.725 42.059 -0.423 0.000 1.231 157 L HN 0.878 nan 8.230 nan 0.000 0.423 158 K N 3.176 123.292 120.400 -0.473 0.000 2.395 158 K HA 0.924 5.249 4.320 0.007 0.000 0.247 158 K C -0.808 175.445 176.600 -0.578 0.000 0.973 158 K CA -1.016 54.947 56.287 -0.541 0.000 0.828 158 K CB 2.192 34.294 32.500 -0.664 0.000 1.272 158 K HN 0.781 nan 8.250 nan 0.000 0.439 159 G N 1.051 109.665 108.800 -0.311 0.000 2.742 159 G HA2 0.508 4.473 3.960 0.007 0.000 0.296 159 G HA3 0.508 4.473 3.960 0.007 0.000 0.296 159 G C -1.659 173.173 174.900 -0.113 0.000 1.436 159 G CA -0.491 44.492 45.100 -0.195 0.000 0.928 159 G HN 0.417 nan 8.290 nan 0.000 0.520 160 E N -0.381 119.761 120.200 -0.098 0.000 2.343 160 E HA 0.733 5.088 4.350 0.007 0.000 0.270 160 E C -0.595 175.899 176.600 -0.178 0.000 0.895 160 E CA -0.585 55.746 56.400 -0.115 0.000 0.767 160 E CB 2.830 32.469 29.700 -0.102 0.000 1.248 160 E HN 0.527 nan 8.360 nan 0.000 0.440 161 I N 0.580 121.017 120.570 -0.221 0.000 2.686 161 I HA 0.359 4.533 4.170 0.007 0.000 0.295 161 I C -0.870 175.048 176.117 -0.332 0.000 1.114 161 I CA -0.910 60.226 61.300 -0.273 0.000 1.038 161 I CB 1.976 39.748 38.000 -0.380 0.000 1.238 161 I HN 0.459 nan 8.210 nan 0.000 0.420 162 H N 4.718 123.725 119.070 -0.106 0.000 2.741 162 H HA 0.396 4.955 4.556 0.004 0.000 0.282 162 H C -0.689 174.567 175.328 -0.120 0.000 1.122 162 H CA -0.320 55.678 56.048 -0.084 0.000 1.293 162 H CB 0.877 30.607 29.762 -0.053 0.000 1.415 162 H HN 0.354 nan 8.280 nan 0.000 0.472 163 K N 1.706 122.088 120.400 -0.029 0.000 2.211 163 K HA 0.861 5.185 4.320 0.007 0.000 0.237 163 K C -0.895 175.814 176.600 0.182 0.000 1.002 163 K CA -1.140 55.132 56.287 -0.026 0.000 0.885 163 K CB 2.026 34.305 32.500 -0.369 0.000 1.136 163 K HN 0.541 nan 8.250 nan 0.000 0.448 164 A N 1.640 124.664 122.820 0.340 0.000 2.488 164 A HA 0.462 4.786 4.320 0.007 0.000 0.295 164 A C -1.438 176.351 177.584 0.341 0.000 1.045 164 A CA -0.726 51.489 52.037 0.298 0.000 0.703 164 A CB 0.722 19.818 19.000 0.159 0.000 1.271 164 A HN 0.568 nan 8.150 nan 0.000 0.400 165 L N 2.435 123.730 121.223 0.119 0.000 2.292 165 L HA 0.363 4.707 4.340 0.007 0.000 0.284 165 L C 0.355 177.274 176.870 0.081 0.000 1.065 165 L CA -0.499 54.286 54.840 -0.091 0.000 0.806 165 L CB 1.420 43.342 42.059 -0.228 0.000 1.175 165 L HN 0.702 nan 8.230 nan 0.000 0.431 166 K N 3.788 124.200 120.400 0.019 0.000 2.295 166 K HA 0.405 4.729 4.320 0.007 0.000 0.270 166 K C -0.784 175.766 176.600 -0.084 0.000 1.011 166 K CA -0.237 56.003 56.287 -0.079 0.000 0.953 166 K CB 0.732 33.196 32.500 -0.061 0.000 0.956 166 K HN 0.407 nan 8.250 nan 0.000 0.477 167 L N 2.973 124.126 121.223 -0.116 0.000 2.325 167 L HA 0.223 4.567 4.340 0.007 0.000 0.278 167 L C 1.122 177.945 176.870 -0.078 0.000 1.023 167 L CA -0.550 54.241 54.840 -0.081 0.000 0.811 167 L CB 1.473 43.496 42.059 -0.061 0.000 1.249 167 L HN 0.588 nan 8.230 nan 0.000 0.431 168 K N 0.298 120.658 120.400 -0.066 0.000 2.147 168 K HA -0.107 4.218 4.320 0.007 0.000 0.205 168 K C -0.040 176.534 176.600 -0.043 0.000 1.049 168 K CA 1.122 57.379 56.287 -0.050 0.000 0.936 168 K CB 0.044 32.517 32.500 -0.045 0.000 0.722 168 K HN 0.526 nan 8.250 nan 0.000 0.446 169 D N 0.748 121.120 120.400 -0.046 0.000 2.894 169 D HA 0.176 4.821 4.640 0.007 0.000 0.248 169 D C 0.304 176.582 176.300 -0.038 0.000 1.291 169 D CA 0.189 54.167 54.000 -0.035 0.000 0.840 169 D CB -0.012 40.769 40.800 -0.031 0.000 1.044 169 D HN 0.275 nan 8.370 nan 0.000 0.484 170 G N 0.106 108.874 108.800 -0.053 0.000 2.953 170 G HA2 0.246 4.211 3.960 0.007 0.000 0.421 170 G HA3 0.246 4.211 3.960 0.007 0.000 0.421 170 G C 0.482 175.333 174.900 -0.081 0.000 1.531 170 G CA -0.134 44.923 45.100 -0.071 0.000 0.971 170 G HN 1.008 nan 8.290 nan 0.000 0.558 171 G N -0.447 108.277 108.800 -0.127 0.000 2.685 171 G HA2 0.341 4.306 3.960 0.007 0.000 0.387 171 G HA3 0.341 4.306 3.960 0.007 0.000 0.387 171 G C -0.493 174.253 174.900 -0.257 0.000 1.324 171 G CA 0.677 45.721 45.100 -0.094 0.000 0.878 171 G HN 2.032 nan 8.290 nan 0.000 0.527 172 H N -1.754 117.365 119.070 0.081 0.000 2.821 172 H HA 0.643 5.202 4.556 0.004 0.000 0.373 172 H C -1.127 174.312 175.328 0.186 0.000 1.165 172 H CA -0.417 55.697 56.048 0.110 0.000 1.154 172 H CB 1.974 31.790 29.762 0.089 0.000 1.765 172 H HN 0.740 nan 8.280 nan 0.000 0.549 173 Y N 2.537 122.944 120.300 0.178 0.000 2.326 173 Y HA 0.419 4.973 4.550 0.006 0.000 0.331 173 Y C -1.674 174.342 175.900 0.194 0.000 0.962 173 Y CA -1.047 57.147 58.100 0.155 0.000 1.167 173 Y CB 0.524 39.054 38.460 0.117 0.000 1.148 173 Y HN 0.467 nan 8.280 nan 0.000 0.463 174 L N 6.952 128.128 121.223 -0.079 0.000 2.307 174 L HA 0.749 5.093 4.340 0.007 0.000 0.282 174 L C -0.883 175.863 176.870 -0.207 0.000 1.051 174 L CA -1.156 53.642 54.840 -0.071 0.000 0.804 174 L CB 1.365 43.432 42.059 0.012 0.000 1.197 174 L HN 0.370 nan 8.230 nan 0.000 0.431 175 V N 1.754 121.614 119.914 -0.091 0.000 2.623 175 V HA 0.314 4.438 4.120 0.007 0.000 0.304 175 V C -0.452 175.643 176.094 0.002 0.000 1.054 175 V CA -0.706 61.484 62.300 -0.184 0.000 0.882 175 V CB 1.989 33.682 31.823 -0.217 0.000 1.002 175 V HN 0.758 nan 8.190 nan 0.000 0.424 176 E N 3.224 123.402 120.200 -0.037 0.000 2.197 176 E HA 0.549 4.904 4.350 0.007 0.000 0.281 176 E C -1.749 174.887 176.600 0.061 0.000 0.995 176 E CA -0.549 55.852 56.400 0.002 0.000 0.808 176 E CB 1.098 30.775 29.700 -0.038 0.000 1.093 176 E HN 0.471 nan 8.360 nan 0.000 0.394 177 F N 3.061 122.855 119.950 -0.259 0.000 2.436 177 F HA 0.413 4.950 4.527 0.017 0.000 0.340 177 F C 0.129 175.798 175.800 -0.218 0.000 1.113 177 F CA -0.827 57.028 58.000 -0.241 0.000 1.022 177 F CB 1.522 40.363 39.000 -0.265 0.000 1.128 177 F HN 0.233 nan 8.300 nan 0.000 0.466 178 K N 2.427 122.792 120.400 -0.058 0.000 2.463 178 K HA 0.627 4.952 4.320 0.007 0.000 0.255 178 K C -1.011 175.506 176.600 -0.137 0.000 0.942 178 K CA -0.586 55.648 56.287 -0.089 0.000 0.814 178 K CB 2.156 34.604 32.500 -0.086 0.000 1.122 178 K HN 0.514 nan 8.250 nan 0.000 0.425 179 S N 2.268 117.851 115.700 -0.196 0.000 2.566 179 S HA 0.637 5.111 4.470 0.007 0.000 0.298 179 S C -0.683 173.628 174.600 -0.482 0.000 1.083 179 S CA -0.789 57.193 58.200 -0.365 0.000 0.978 179 S CB 1.098 63.980 63.200 -0.530 0.000 1.073 179 S HN 0.389 nan 8.310 nan 0.000 0.491 180 I N 2.009 122.267 120.570 -0.520 0.000 2.499 180 I HA 0.399 4.573 4.170 0.007 0.000 0.288 180 I C -1.606 174.307 176.117 -0.340 0.000 1.048 180 I CA -0.417 60.659 61.300 -0.373 0.000 1.062 180 I CB 1.214 39.119 38.000 -0.158 0.000 1.238 180 I HN 0.541 nan 8.210 nan 0.000 0.426 181 Y N 5.992 126.339 120.300 0.080 0.000 2.328 181 Y HA 0.724 5.277 4.550 0.006 0.000 0.336 181 Y C -0.225 175.850 175.900 0.291 0.000 0.960 181 Y CA -0.827 57.414 58.100 0.235 0.000 1.134 181 Y CB 1.680 40.215 38.460 0.126 0.000 1.166 181 Y HN 0.362 nan 8.280 nan 0.000 0.464 182 M N 3.587 123.466 119.600 0.465 0.000 2.022 182 M HA 0.567 5.051 4.480 0.007 0.000 0.298 182 M C -0.345 176.114 176.300 0.265 0.000 0.909 182 M CA -0.680 54.815 55.300 0.325 0.000 0.914 182 M CB 1.498 34.202 32.600 0.172 0.000 1.486 182 M HN 0.763 nan 8.290 nan 0.000 0.415 183 A N 2.623 125.541 122.820 0.163 0.000 2.445 183 A HA 0.234 4.558 4.320 0.007 0.000 0.242 183 A C 0.814 178.385 177.584 -0.022 0.000 1.075 183 A CA -0.040 51.941 52.037 -0.093 0.000 0.777 183 A CB 0.437 19.153 19.000 -0.473 0.000 1.013 183 A HN 0.924 nan 8.150 nan 0.000 0.493 184 K N 0.122 120.487 120.400 -0.058 0.000 2.432 184 K HA -0.018 4.307 4.320 0.007 0.000 0.196 184 K C 0.561 177.134 176.600 -0.046 0.000 1.038 184 K CA 0.963 57.223 56.287 -0.045 0.000 0.986 184 K CB 0.085 32.546 32.500 -0.064 0.000 0.782 184 K HN 0.647 nan 8.250 nan 0.000 0.485 185 K N 1.427 121.787 120.400 -0.067 0.000 2.482 185 K HA 0.274 4.598 4.320 0.007 0.000 0.251 185 K C -3.079 173.490 176.600 -0.052 0.000 0.936 185 K CA -2.086 54.171 56.287 -0.049 0.000 0.791 185 K CB 1.954 34.424 32.500 -0.050 0.000 1.213 185 K HN -0.325 nan 8.250 nan 0.000 0.428 186 P HA -0.003 nan 4.420 nan 0.000 0.267 186 P C -0.793 176.508 177.300 0.002 0.000 1.209 186 P CA -0.346 62.765 63.100 0.019 0.000 0.763 186 P CB 0.789 32.507 31.700 0.030 0.000 0.816 187 V N 0.384 120.311 119.914 0.022 0.000 3.181 187 V HA 0.458 4.583 4.120 0.007 0.000 0.308 187 V C -0.473 175.696 176.094 0.125 0.000 1.214 187 V CA -1.290 61.017 62.300 0.011 0.000 1.053 187 V CB 1.710 33.471 31.823 -0.105 0.000 1.069 187 V HN 0.416 nan 8.190 nan 0.000 0.441 188 Q N 0.870 120.722 119.800 0.088 0.000 2.311 188 Q HA 0.407 4.751 4.340 0.007 0.000 0.272 188 Q C -1.056 175.031 176.000 0.146 0.000 1.012 188 Q CA -0.106 55.748 55.803 0.085 0.000 0.891 188 Q CB 0.723 29.479 28.738 0.031 0.000 1.201 188 Q HN 0.710 nan 8.270 nan 0.000 0.391 189 L N 6.914 128.172 121.223 0.059 0.000 2.357 189 L HA 0.506 4.850 4.340 0.007 0.000 0.273 189 L C -1.776 175.050 176.870 -0.073 0.000 1.080 189 L CA -1.907 52.887 54.840 -0.077 0.000 0.803 189 L CB 1.031 42.995 42.059 -0.158 0.000 1.174 189 L HN 0.689 nan 8.230 nan 0.000 0.443 190 P HA 0.238 nan 4.420 nan 0.000 0.293 190 P C -0.340 176.950 177.300 -0.017 0.000 1.304 190 P CA -0.349 62.682 63.100 -0.115 0.000 0.767 190 P CB 1.025 32.553 31.700 -0.286 0.000 1.247 191 G N -1.259 107.569 108.800 0.047 0.000 2.773 191 G HA2 0.189 4.154 3.960 0.007 0.000 0.186 191 G HA3 0.189 4.154 3.960 0.007 0.000 0.186 191 G C -1.072 173.991 174.900 0.271 0.000 1.411 191 G CA -0.479 44.712 45.100 0.150 0.000 1.054 191 G HN 0.468 nan 8.290 nan 0.000 0.579 192 Y N 1.253 121.655 120.300 0.171 0.000 2.436 192 Y HA 0.455 5.008 4.550 0.006 0.000 0.336 192 Y C -0.026 176.017 175.900 0.238 0.000 1.049 192 Y CA 0.058 58.255 58.100 0.162 0.000 1.294 192 Y CB -0.131 38.386 38.460 0.095 0.000 1.179 192 Y HN 0.498 nan 8.280 nan 0.000 0.520 193 Y N 2.728 122.880 120.300 -0.247 0.000 2.853 193 Y HA 0.647 5.201 4.550 0.007 0.000 0.326 193 Y C -2.351 173.272 175.900 -0.461 0.000 1.384 193 Y CA -1.925 56.094 58.100 -0.135 0.000 1.077 193 Y CB 1.160 39.595 38.460 -0.043 0.000 1.395 193 Y HN 0.331 nan 8.280 nan 0.000 0.451 194 Y N 0.384 120.551 120.300 -0.221 0.000 2.499 194 Y HA 0.699 5.259 4.550 0.016 0.000 0.347 194 Y C -0.949 174.731 175.900 -0.368 0.000 0.987 194 Y CA -1.247 56.653 58.100 -0.334 0.000 1.044 194 Y CB 2.560 40.938 38.460 -0.137 0.000 1.245 194 Y HN 0.532 nan 8.280 nan 0.000 0.461 195 V N 3.014 122.798 119.914 -0.217 0.000 2.483 195 V HA 0.287 4.411 4.120 0.007 0.000 0.297 195 V C -1.008 175.009 176.094 -0.130 0.000 1.027 195 V CA -1.000 61.182 62.300 -0.196 0.000 0.855 195 V CB 1.560 33.220 31.823 -0.272 0.000 0.995 195 V HN 0.673 nan 8.190 nan 0.000 0.424 196 D N 2.962 123.300 120.400 -0.102 0.000 2.264 196 D HA 0.605 5.249 4.640 0.007 0.000 0.250 196 D C -0.193 176.045 176.300 -0.103 0.000 1.113 196 D CA 0.218 54.162 54.000 -0.093 0.000 0.871 196 D CB 1.826 42.584 40.800 -0.069 0.000 1.167 196 D HN 0.525 nan 8.370 nan 0.000 0.447 197 S N 1.448 117.081 115.700 -0.112 0.000 2.569 197 S HA 0.565 5.039 4.470 0.007 0.000 0.280 197 S C -0.554 174.000 174.600 -0.078 0.000 1.111 197 S CA -0.931 57.201 58.200 -0.113 0.000 0.887 197 S CB 2.643 65.740 63.200 -0.171 0.000 1.095 197 S HN 0.343 nan 8.310 nan 0.000 0.476 198 K N 1.958 122.328 120.400 -0.050 0.000 2.601 198 K HA 0.524 4.849 4.320 0.007 0.000 0.249 198 K C -1.972 174.642 176.600 0.023 0.000 0.966 198 K CA -0.475 55.818 56.287 0.011 0.000 0.827 198 K CB 1.227 33.764 32.500 0.061 0.000 1.178 198 K HN 0.643 nan 8.250 nan 0.000 0.437 199 L N 4.180 125.447 121.223 0.072 0.000 2.313 199 L HA 0.512 4.856 4.340 0.007 0.000 0.283 199 L C -1.363 175.654 176.870 0.245 0.000 1.013 199 L CA -0.456 54.460 54.840 0.127 0.000 0.816 199 L CB 1.178 43.303 42.059 0.110 0.000 1.236 199 L HN 0.656 nan 8.230 nan 0.000 0.419 200 D N 5.874 126.437 120.400 0.270 0.000 2.362 200 D HA 0.361 5.006 4.640 0.007 0.000 0.247 200 D C -0.278 176.197 176.300 0.292 0.000 1.050 200 D CA -0.303 53.867 54.000 0.284 0.000 0.839 200 D CB 2.679 43.647 40.800 0.280 0.000 1.283 200 D HN 0.259 nan 8.370 nan 0.000 0.477 201 I N 2.111 122.848 120.570 0.277 0.000 2.379 201 I HA 0.027 4.201 4.170 0.007 0.000 0.290 201 I C 1.800 178.031 176.117 0.190 0.000 1.063 201 I CA 0.125 61.578 61.300 0.255 0.000 1.351 201 I CB 0.325 38.487 38.000 0.271 0.000 1.410 201 I HN 0.395 nan 8.210 nan 0.000 0.505 202 T N 0.859 115.503 114.554 0.150 0.000 3.040 202 T HA 0.176 4.530 4.350 0.007 0.000 0.250 202 T C 0.549 175.268 174.700 0.031 0.000 1.058 202 T CA 0.088 62.242 62.100 0.091 0.000 0.988 202 T CB 0.137 69.056 68.868 0.084 0.000 0.993 202 T HN 0.609 nan 8.240 nan 0.000 0.519 203 S N 0.808 116.516 115.700 0.013 0.000 2.547 203 S HA 0.624 5.098 4.470 0.007 0.000 0.270 203 S C -1.520 173.007 174.600 -0.123 0.000 1.150 203 S CA -0.911 57.234 58.200 -0.090 0.000 0.850 203 S CB 1.505 64.641 63.200 -0.107 0.000 1.118 203 S HN 0.893 nan 8.310 nan 0.000 0.461 204 H N -0.311 118.574 119.070 -0.310 0.000 3.112 204 H HA 0.660 5.219 4.556 0.006 0.000 0.347 204 H C -0.702 174.346 175.328 -0.466 0.000 1.188 204 H CA -0.871 54.858 56.048 -0.533 0.000 1.240 204 H CB 0.243 29.411 29.762 -0.990 0.000 1.920 204 H HN 0.722 nan 8.280 nan 0.000 0.535 205 N N 0.936 119.418 118.700 -0.363 0.000 2.366 205 N HA 0.039 4.783 4.740 0.007 0.000 0.277 205 N C 0.794 176.179 175.510 -0.209 0.000 1.275 205 N CA -0.399 52.487 53.050 -0.273 0.000 0.964 205 N CB 0.500 38.874 38.487 -0.188 0.000 1.167 205 N HN 0.899 nan 8.380 nan 0.000 0.568 206 E N -1.185 118.943 120.200 -0.120 0.000 2.110 206 E HA -0.200 4.154 4.350 0.007 0.000 0.193 206 E C -0.150 176.465 176.600 0.025 0.000 0.988 206 E CA 1.510 57.890 56.400 -0.033 0.000 0.804 206 E CB -0.042 29.644 29.700 -0.023 0.000 0.745 206 E HN 0.765 nan 8.360 nan 0.000 0.458 207 D N -2.073 118.325 120.400 -0.004 0.000 2.424 207 D HA -0.079 4.566 4.640 0.007 0.000 0.220 207 D C -0.484 175.891 176.300 0.125 0.000 1.150 207 D CA -0.503 53.536 54.000 0.066 0.000 0.831 207 D CB -0.525 40.283 40.800 0.013 0.000 0.981 207 D HN 0.137 nan 8.370 nan 0.000 0.500 208 Y N 0.123 120.355 120.300 -0.112 0.000 3.689 208 Y HA -0.285 4.268 4.550 0.006 0.000 0.221 208 Y C 1.441 177.203 175.900 -0.230 0.000 1.247 208 Y CA 0.984 58.946 58.100 -0.230 0.000 1.671 208 Y CB -2.519 35.815 38.460 -0.210 0.000 1.521 208 Y HN 0.318 nan 8.280 nan 0.000 0.632 209 T N -3.307 111.191 114.554 -0.094 0.000 3.044 209 T HA 0.418 4.772 4.350 0.007 0.000 0.250 209 T C 0.397 175.029 174.700 -0.114 0.000 1.081 209 T CA 0.349 62.417 62.100 -0.054 0.000 1.040 209 T CB 0.583 69.443 68.868 -0.013 0.000 0.962 209 T HN 0.288 nan 8.240 nan 0.000 0.506 210 I N 1.700 122.146 120.570 -0.205 0.000 2.478 210 I HA 0.573 4.747 4.170 0.007 0.000 0.287 210 I C -1.326 174.587 176.117 -0.339 0.000 1.042 210 I CA -1.228 59.939 61.300 -0.221 0.000 1.067 210 I CB 2.534 40.442 38.000 -0.153 0.000 1.233 210 I HN -0.118 nan 8.210 nan 0.000 0.431 211 V N 5.195 124.879 119.914 -0.383 0.000 2.760 211 V HA 0.456 4.581 4.120 0.007 0.000 0.309 211 V C -0.565 175.417 176.094 -0.188 0.000 1.077 211 V CA -0.715 61.332 62.300 -0.421 0.000 0.910 211 V CB 2.400 33.644 31.823 -0.965 0.000 1.008 211 V HN 0.674 nan 8.190 nan 0.000 0.424 212 E N 2.758 122.906 120.200 -0.087 0.000 2.227 212 E HA 0.696 5.051 4.350 0.007 0.000 0.268 212 E C -1.306 175.364 176.600 0.116 0.000 0.907 212 E CA -0.836 55.574 56.400 0.016 0.000 0.786 212 E CB 2.550 32.254 29.700 0.006 0.000 1.191 212 E HN 0.666 nan 8.360 nan 0.000 0.411 213 Q N 1.360 121.271 119.800 0.186 0.000 2.423 213 Q HA 0.436 4.781 4.340 0.007 0.000 0.278 213 Q C -1.604 174.566 176.000 0.284 0.000 1.097 213 Q CA -1.020 54.944 55.803 0.268 0.000 0.809 213 Q CB 2.657 31.605 28.738 0.349 0.000 1.391 213 Q HN 0.552 nan 8.270 nan 0.000 0.428 214 Y N 0.572 120.967 120.300 0.157 0.000 2.391 214 Y HA 0.405 4.956 4.550 0.001 0.000 0.341 214 Y C -1.304 174.678 175.900 0.137 0.000 0.965 214 Y CA -0.584 57.595 58.100 0.131 0.000 1.067 214 Y CB 1.825 40.345 38.460 0.101 0.000 1.199 214 Y HN 0.677 nan 8.280 nan 0.000 0.450 215 E N 6.533 126.378 120.200 -0.591 0.000 2.234 215 E HA 0.362 4.716 4.350 0.007 0.000 0.266 215 E C -1.495 174.681 176.600 -0.705 0.000 0.877 215 E CA -1.082 55.033 56.400 -0.475 0.000 0.758 215 E CB 1.418 31.010 29.700 -0.181 0.000 1.170 215 E HN 0.823 nan 8.360 nan 0.000 0.415 216 R N 2.622 122.859 120.500 -0.438 0.000 2.393 216 R HA 0.398 4.742 4.340 0.007 0.000 0.310 216 R C -1.384 174.870 176.300 -0.076 0.000 0.968 216 R CA -0.137 55.872 56.100 -0.152 0.000 0.867 216 R CB 1.729 32.046 30.300 0.028 0.000 1.124 216 R HN 0.459 nan 8.270 nan 0.000 0.450 217 T N 3.237 117.768 114.554 -0.039 0.000 3.172 217 T HA 0.297 4.652 4.350 0.007 0.000 0.320 217 T C -1.827 172.833 174.700 -0.065 0.000 1.085 217 T CA -0.630 61.428 62.100 -0.070 0.000 1.052 217 T CB 1.010 69.816 68.868 -0.104 0.000 1.107 217 T HN 0.735 nan 8.240 nan 0.000 0.458 218 E N 2.409 122.556 120.200 -0.088 0.000 2.290 218 E HA 0.539 4.893 4.350 0.007 0.000 0.274 218 E C -0.202 176.302 176.600 -0.160 0.000 0.889 218 E CA -1.210 55.124 56.400 -0.111 0.000 0.760 218 E CB 2.054 31.728 29.700 -0.043 0.000 1.206 218 E HN 0.723 nan 8.360 nan 0.000 0.419 219 G N 2.102 110.731 108.800 -0.286 0.000 2.451 219 G HA2 0.697 4.662 3.960 0.007 0.000 0.303 219 G HA3 0.697 4.662 3.960 0.007 0.000 0.303 219 G C -0.368 174.487 174.900 -0.075 0.000 1.166 219 G CA -0.398 44.592 45.100 -0.183 0.000 0.884 219 G HN 0.566 nan 8.290 nan 0.000 0.514 220 R N -0.530 120.010 120.500 0.067 0.000 2.728 220 R HA 0.289 4.634 4.340 0.007 0.000 0.274 220 R C -1.256 175.107 176.300 0.105 0.000 1.032 220 R CA -1.052 55.059 56.100 0.019 0.000 0.866 220 R CB 0.741 31.062 30.300 0.035 0.000 1.263 220 R HN 0.506 nan 8.270 nan 0.000 0.475 221 H N 0.792 119.993 119.070 0.218 0.000 2.679 221 H HA 0.077 4.636 4.556 0.006 0.000 0.369 221 H C 0.039 175.526 175.328 0.265 0.000 1.178 221 H CA 0.068 56.285 56.048 0.282 0.000 1.419 221 H CB 0.512 30.401 29.762 0.212 0.000 1.458 221 H HN 0.414 nan 8.280 nan 0.000 0.605 222 H N 2.005 121.310 119.070 0.392 0.000 3.038 222 H HA -0.093 4.473 4.556 0.017 0.000 0.338 222 H C 1.023 176.401 175.328 0.083 0.000 1.041 222 H CA 0.260 56.372 56.048 0.108 0.000 1.394 222 H CB 0.664 30.516 29.762 0.150 0.000 1.357 222 H HN 0.500 nan 8.280 nan 0.000 0.600 223 L N 4.490 125.542 121.223 -0.285 0.000 2.362 223 L HA -0.159 4.186 4.340 0.007 0.000 0.219 223 L C 1.488 178.566 176.870 0.346 0.000 1.134 223 L CA 0.372 55.205 54.840 -0.012 0.000 0.807 223 L CB -0.268 41.710 42.059 -0.134 0.000 0.927 223 L HN 0.478 nan 8.230 nan 0.000 0.447 224 F N -0.124 120.033 119.950 0.345 0.000 2.765 224 F HA 0.233 4.764 4.527 0.007 0.000 0.302 224 F C 1.104 176.992 175.800 0.147 0.000 1.111 224 F CA -0.365 57.775 58.000 0.233 0.000 1.359 224 F CB -0.564 38.592 39.000 0.261 0.000 1.097 224 F HN -0.083 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.430 121.223 0.344 0.000 2.949 225 L HA 0.000 4.344 4.340 0.007 0.000 0.249 225 L CA 0.000 54.944 54.840 0.174 0.000 0.813 225 L CB 0.000 42.144 42.059 0.141 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502