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_C DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.538 175.510 0.047 0.000 1.280 6 N CA 0.000 53.086 53.050 0.059 0.000 0.885 6 N CB 0.000 38.530 38.487 0.072 0.000 1.341 7 V N 0.434 120.378 119.914 0.050 0.000 2.725 7 V HA 0.476 4.594 4.120 -0.003 0.000 0.247 7 V C 1.205 177.276 176.094 -0.040 0.000 1.058 7 V CA 0.482 62.790 62.300 0.013 0.000 1.080 7 V CB -0.462 31.384 31.823 0.039 0.000 0.713 7 V HN 0.354 nan 8.190 nan 0.000 0.465 8 I N 3.076 123.656 120.570 0.018 0.000 2.308 8 I HA 0.288 4.456 4.170 -0.003 0.000 0.293 8 I C 0.444 176.639 176.117 0.129 0.000 1.078 8 I CA -0.140 61.158 61.300 -0.004 0.000 1.292 8 I CB 0.476 38.483 38.000 0.012 0.000 1.423 8 I HN 0.209 nan 8.210 nan 0.000 0.493 9 K N 5.455 125.886 120.400 0.052 0.000 2.117 9 K HA 0.217 4.535 4.320 -0.003 0.000 0.240 9 K C 0.848 177.610 176.600 0.270 0.000 1.031 9 K CA -0.528 55.845 56.287 0.144 0.000 0.909 9 K CB 0.945 33.489 32.500 0.073 0.000 1.097 9 K HN 0.484 nan 8.250 nan 0.000 0.492 10 E N 0.080 120.442 120.200 0.269 0.000 2.204 10 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 10 E C -0.128 176.673 176.600 0.334 0.000 0.989 10 E CA 0.959 57.556 56.400 0.329 0.000 0.824 10 E CB 0.083 29.906 29.700 0.205 0.000 0.756 10 E HN 0.277 nan 8.360 nan 0.000 0.477 11 F N 0.640 120.667 119.950 0.128 0.000 2.529 11 F HA 0.401 4.927 4.527 -0.002 0.000 0.320 11 F C -1.055 174.801 175.800 0.094 0.000 1.118 11 F CA -0.909 57.162 58.000 0.118 0.000 0.915 11 F CB 1.160 40.214 39.000 0.091 0.000 1.161 11 F HN -0.319 nan 8.300 nan 0.000 0.445 12 M N 6.273 125.540 119.600 -0.555 0.000 2.378 12 M HA 0.435 4.913 4.480 -0.003 0.000 0.289 12 M C -0.788 175.245 176.300 -0.445 0.000 1.136 12 M CA -0.483 54.568 55.300 -0.415 0.000 0.917 12 M CB 2.749 35.244 32.600 -0.176 0.000 1.669 12 M HN 0.644 nan 8.290 nan 0.000 0.461 13 R N 1.881 122.171 120.500 -0.350 0.000 2.573 13 R HA 0.863 5.202 4.340 -0.003 0.000 0.272 13 R C -0.893 175.451 176.300 0.073 0.000 1.009 13 R CA -0.454 55.541 56.100 -0.175 0.000 1.059 13 R CB 1.409 31.625 30.300 -0.139 0.000 1.112 13 R HN 0.621 nan 8.270 nan 0.000 0.517 14 F N -1.834 118.100 119.950 -0.026 0.000 2.626 14 F HA 0.618 5.144 4.527 -0.003 0.000 0.311 14 F C -1.262 174.489 175.800 -0.082 0.000 1.088 14 F CA -1.331 56.618 58.000 -0.085 0.000 0.949 14 F CB 1.521 40.404 39.000 -0.195 0.000 1.322 14 F HN 0.160 nan 8.300 nan 0.000 0.461 15 K N 1.892 122.379 120.400 0.144 0.000 2.371 15 K HA 0.756 5.075 4.320 -0.003 0.000 0.251 15 K C -1.801 174.953 176.600 0.258 0.000 0.934 15 K CA -1.221 55.142 56.287 0.127 0.000 0.798 15 K CB 2.899 35.441 32.500 0.069 0.000 1.204 15 K HN 0.663 nan 8.250 nan 0.000 0.427 16 V N 2.385 122.488 119.914 0.314 0.000 2.925 16 V HA 0.623 4.742 4.120 -0.003 0.000 0.311 16 V C -1.610 174.663 176.094 0.299 0.000 1.104 16 V CA -0.728 61.819 62.300 0.412 0.000 0.954 16 V CB 2.051 34.270 31.823 0.660 0.000 1.022 16 V HN 0.844 nan 8.190 nan 0.000 0.427 17 R N 5.744 126.414 120.500 0.283 0.000 2.621 17 R HA 0.702 5.040 4.340 -0.003 0.000 0.284 17 R C -1.533 174.908 176.300 0.234 0.000 0.998 17 R CA -0.665 55.570 56.100 0.226 0.000 0.895 17 R CB 2.019 32.407 30.300 0.146 0.000 1.195 17 R HN 0.863 nan 8.270 nan 0.000 0.450 18 M N 3.426 123.180 119.600 0.256 0.000 2.321 18 M HA 0.405 4.883 4.480 -0.003 0.000 0.315 18 M C -1.506 174.839 176.300 0.075 0.000 1.052 18 M CA -0.461 54.958 55.300 0.197 0.000 0.936 18 M CB 2.124 34.928 32.600 0.340 0.000 1.639 18 M HN 0.678 nan 8.290 nan 0.000 0.433 19 E N 2.765 122.947 120.200 -0.031 0.000 2.158 19 E HA 0.737 5.086 4.350 -0.003 0.000 0.271 19 E C -0.536 175.889 176.600 -0.291 0.000 0.911 19 E CA -0.615 55.692 56.400 -0.155 0.000 0.767 19 E CB 2.159 31.800 29.700 -0.098 0.000 1.120 19 E HN 0.851 nan 8.360 nan 0.000 0.405 20 G N 1.196 109.558 108.800 -0.730 0.000 2.708 20 G HA2 0.672 4.630 3.960 -0.003 0.000 0.289 20 G HA3 0.672 4.630 3.960 -0.003 0.000 0.289 20 G C -1.051 173.389 174.900 -0.767 0.000 1.416 20 G CA -0.577 44.043 45.100 -0.799 0.000 0.829 20 G HN 0.348 nan 8.290 nan 0.000 0.480 21 T N -0.632 113.865 114.554 -0.094 0.000 2.933 21 T HA 0.610 4.958 4.350 -0.003 0.000 0.305 21 T C -1.148 173.779 174.700 0.379 0.000 1.092 21 T CA -0.441 61.770 62.100 0.185 0.000 1.008 21 T CB 2.017 70.935 68.868 0.083 0.000 1.102 21 T HN 0.560 nan 8.240 nan 0.000 0.469 22 V N 3.131 123.255 119.914 0.349 0.000 2.525 22 V HA 0.412 4.530 4.120 -0.003 0.000 0.299 22 V C -0.203 175.978 176.094 0.145 0.000 1.034 22 V CA -1.088 61.270 62.300 0.096 0.000 0.863 22 V CB 1.475 32.960 31.823 -0.563 0.000 0.999 22 V HN 0.990 nan 8.190 nan 0.000 0.423 23 N N 3.882 122.672 118.700 0.151 0.000 2.714 23 N HA -0.210 4.529 4.740 -0.003 0.000 0.252 23 N C 1.159 176.761 175.510 0.153 0.000 1.014 23 N CA 1.870 55.006 53.050 0.143 0.000 0.735 23 N CB -0.947 37.621 38.487 0.135 0.000 0.924 23 N HN 1.572 nan 8.380 nan 0.000 0.540 24 G N -1.584 107.306 108.800 0.149 0.000 2.179 24 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.260 24 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.260 24 G C -0.164 174.845 174.900 0.183 0.000 0.977 24 G CA 0.589 45.769 45.100 0.134 0.000 0.641 24 G HN 0.873 nan 8.290 nan 0.000 0.533 25 H N 1.244 120.414 119.070 0.166 0.000 2.556 25 H HA 0.608 5.163 4.556 -0.003 0.000 0.310 25 H C 0.232 175.750 175.328 0.318 0.000 1.057 25 H CA -0.472 55.713 56.048 0.227 0.000 1.264 25 H CB 0.591 30.518 29.762 0.275 0.000 1.404 25 H HN 0.372 nan 8.280 nan 0.000 0.462 26 E N 4.920 125.084 120.200 -0.059 0.000 2.343 26 E HA 0.275 4.623 4.350 -0.003 0.000 0.269 26 E C -0.910 175.769 176.600 0.131 0.000 1.047 26 E CA -0.448 55.950 56.400 -0.003 0.000 0.874 26 E CB 1.315 30.968 29.700 -0.079 0.000 1.033 26 E HN 0.508 nan 8.360 nan 0.000 0.409 27 F N -1.086 118.912 119.950 0.080 0.000 2.713 27 F HA 0.564 5.090 4.527 -0.003 0.000 0.311 27 F C -1.004 174.863 175.800 0.111 0.000 1.141 27 F CA -1.059 57.016 58.000 0.124 0.000 0.939 27 F CB 1.407 40.556 39.000 0.248 0.000 1.325 27 F HN 0.209 nan 8.300 nan 0.000 0.453 28 E N 1.686 122.029 120.200 0.238 0.000 2.314 28 E HA 0.722 5.070 4.350 -0.003 0.000 0.272 28 E C -1.575 175.195 176.600 0.283 0.000 0.884 28 E CA -0.828 55.668 56.400 0.159 0.000 0.753 28 E CB 3.356 33.109 29.700 0.090 0.000 1.213 28 E HN 0.632 nan 8.360 nan 0.000 0.432 29 I N 1.837 122.579 120.570 0.286 0.000 2.619 29 I HA 0.325 4.494 4.170 -0.003 0.000 0.292 29 I C -0.760 175.485 176.117 0.213 0.000 1.100 29 I CA -0.487 60.989 61.300 0.293 0.000 1.043 29 I CB 2.219 40.474 38.000 0.426 0.000 1.239 29 I HN 0.417 nan 8.210 nan 0.000 0.420 30 E N 2.816 123.101 120.200 0.142 0.000 2.317 30 E HA 0.816 5.164 4.350 -0.003 0.000 0.270 30 E C -0.630 176.005 176.600 0.058 0.000 0.885 30 E CA -0.828 55.639 56.400 0.112 0.000 0.760 30 E CB 2.912 32.668 29.700 0.093 0.000 1.227 30 E HN 0.764 nan 8.360 nan 0.000 0.434 31 G N 1.052 109.889 108.800 0.062 0.000 2.600 31 G HA2 0.537 4.495 3.960 -0.003 0.000 0.293 31 G HA3 0.537 4.495 3.960 -0.003 0.000 0.293 31 G C -1.552 173.351 174.900 0.004 0.000 1.408 31 G CA -0.708 44.398 45.100 0.010 0.000 0.782 31 G HN 0.420 nan 8.290 nan 0.000 0.482 32 E N -1.200 118.948 120.200 -0.088 0.000 2.314 32 E HA 0.638 4.987 4.350 -0.003 0.000 0.272 32 E C -0.179 176.158 176.600 -0.438 0.000 0.884 32 E CA -0.903 55.371 56.400 -0.209 0.000 0.753 32 E CB 2.626 32.245 29.700 -0.135 0.000 1.213 32 E HN 0.833 nan 8.360 nan 0.000 0.432 33 G N 1.205 109.426 108.800 -0.965 0.000 2.866 33 G HA2 0.720 4.679 3.960 -0.003 0.000 0.289 33 G HA3 0.720 4.679 3.960 -0.003 0.000 0.289 33 G C -1.346 173.063 174.900 -0.818 0.000 1.396 33 G CA -0.689 43.735 45.100 -1.126 0.000 0.848 33 G HN 0.615 nan 8.290 nan 0.000 0.515 34 E N -2.279 117.652 120.200 -0.448 0.000 2.416 34 E HA 0.723 5.071 4.350 -0.003 0.000 0.280 34 E C -0.355 176.168 176.600 -0.129 0.000 1.055 34 E CA -0.702 55.567 56.400 -0.219 0.000 0.825 34 E CB 1.583 31.236 29.700 -0.078 0.000 1.312 34 E HN 1.535 nan 8.360 nan 0.000 0.452 35 G N 0.176 108.923 108.800 -0.087 0.000 2.340 35 G HA2 0.426 4.385 3.960 -0.003 0.000 0.299 35 G HA3 0.426 4.385 3.960 -0.003 0.000 0.299 35 G C -1.579 173.416 174.900 0.158 0.000 1.291 35 G CA -1.125 43.959 45.100 -0.027 0.000 0.841 35 G HN 0.377 nan 8.290 nan 0.000 0.500 36 R N 0.843 121.349 120.500 0.009 0.000 2.352 36 R HA 0.312 4.650 4.340 -0.003 0.000 0.304 36 R C -2.118 174.244 176.300 0.103 0.000 1.104 36 R CA -1.565 54.583 56.100 0.080 0.000 0.991 36 R CB 2.508 32.812 30.300 0.006 0.000 1.140 36 R HN 0.178 nan 8.270 nan 0.000 0.540 37 P HA -0.158 nan 4.420 nan 0.000 0.218 37 P C 0.198 177.298 177.300 -0.333 0.000 1.146 37 P CA 1.369 64.294 63.100 -0.291 0.000 0.813 37 P CB 0.142 31.452 31.700 -0.651 0.000 0.778 38 Y N -1.268 119.066 120.300 0.056 0.000 2.457 38 Y HA 0.118 4.666 4.550 -0.003 0.000 0.263 38 Y C 1.973 177.924 175.900 0.086 0.000 1.164 38 Y CA 0.239 58.378 58.100 0.065 0.000 1.274 38 Y CB -0.049 38.446 38.460 0.059 0.000 1.097 38 Y HN -0.038 nan 8.280 nan 0.000 0.523 39 E N -0.730 119.591 120.200 0.202 0.000 2.473 39 E HA 0.188 4.536 4.350 -0.003 0.000 0.204 39 E C 1.328 178.052 176.600 0.207 0.000 0.994 39 E CA 0.677 57.208 56.400 0.219 0.000 0.945 39 E CB 0.772 30.642 29.700 0.283 0.000 0.990 39 E HN 0.387 nan 8.360 nan 0.000 0.493 40 G N 3.130 112.012 108.800 0.137 0.000 2.171 40 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.238 40 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.238 40 G C 0.006 175.001 174.900 0.159 0.000 1.039 40 G CA 0.684 45.852 45.100 0.114 0.000 0.759 40 G HN 0.474 nan 8.290 nan 0.000 0.501 41 H N -1.569 117.561 119.070 0.100 0.000 2.980 41 H HA 0.751 5.305 4.556 -0.003 0.000 0.367 41 H C -0.547 174.769 175.328 -0.020 0.000 1.206 41 H CA -0.423 55.620 56.048 -0.009 0.000 1.126 41 H CB 1.606 31.419 29.762 0.084 0.000 1.838 41 H HN 0.630 nan 8.280 nan 0.000 0.552 42 N N -0.016 118.628 118.700 -0.093 0.000 2.859 42 N HA 0.399 5.138 4.740 -0.003 0.000 0.250 42 N C -1.593 173.921 175.510 0.008 0.000 1.341 42 N CA -0.548 52.410 53.050 -0.153 0.000 0.881 42 N CB 2.433 40.579 38.487 -0.568 0.000 1.516 42 N HN 0.887 nan 8.380 nan 0.000 0.503 43 T N -2.037 112.568 114.554 0.085 0.000 2.916 43 T HA 0.808 5.156 4.350 -0.003 0.000 0.292 43 T C -1.158 173.579 174.700 0.061 0.000 1.055 43 T CA -0.841 61.349 62.100 0.150 0.000 1.009 43 T CB 1.573 70.564 68.868 0.206 0.000 1.118 43 T HN 0.843 nan 8.240 nan 0.000 0.497 44 V N 0.422 120.397 119.914 0.102 0.000 2.969 44 V HA 0.733 4.851 4.120 -0.003 0.000 0.304 44 V C -1.694 174.422 176.094 0.036 0.000 1.192 44 V CA -0.870 61.449 62.300 0.031 0.000 0.962 44 V CB 2.146 34.115 31.823 0.244 0.000 1.045 44 V HN 1.211 nan 8.190 nan 0.000 0.428 45 K N 5.971 126.350 120.400 -0.034 0.000 2.323 45 K HA 0.673 4.991 4.320 -0.003 0.000 0.259 45 K C -1.905 174.662 176.600 -0.054 0.000 0.947 45 K CA -0.710 55.556 56.287 -0.036 0.000 0.819 45 K CB 1.475 33.948 32.500 -0.045 0.000 1.109 45 K HN 0.542 nan 8.250 nan 0.000 0.429 46 L N 3.562 124.747 121.223 -0.062 0.000 2.346 46 L HA 0.521 4.859 4.340 -0.003 0.000 0.274 46 L C -0.792 176.058 176.870 -0.033 0.000 1.007 46 L CA -0.780 54.021 54.840 -0.064 0.000 0.818 46 L CB 1.428 43.469 42.059 -0.029 0.000 1.284 46 L HN 0.636 nan 8.230 nan 0.000 0.424 47 K N 1.432 121.843 120.400 0.018 0.000 2.397 47 K HA 0.545 4.863 4.320 -0.003 0.000 0.253 47 K C -0.861 175.810 176.600 0.118 0.000 0.932 47 K CA -0.567 55.743 56.287 0.038 0.000 0.795 47 K CB 2.411 34.924 32.500 0.021 0.000 1.159 47 K HN 0.196 nan 8.250 nan 0.000 0.424 48 V N 3.298 123.298 119.914 0.144 0.000 2.446 48 V HA -0.005 4.114 4.120 -0.003 0.000 0.276 48 V C 1.108 177.287 176.094 0.143 0.000 1.030 48 V CA 0.415 62.835 62.300 0.201 0.000 1.033 48 V CB 0.385 32.332 31.823 0.205 0.000 0.993 48 V HN 1.061 nan 8.190 nan 0.000 0.477 49 T N 1.464 116.109 114.554 0.151 0.000 3.014 49 T HA 0.237 4.586 4.350 -0.003 0.000 0.250 49 T C 0.434 175.199 174.700 0.108 0.000 1.060 49 T CA -0.075 62.090 62.100 0.109 0.000 1.040 49 T CB 0.342 69.268 68.868 0.096 0.000 0.971 49 T HN 0.468 nan 8.240 nan 0.000 0.497 50 K N -0.479 120.008 120.400 0.145 0.000 2.527 50 K HA 0.525 4.843 4.320 -0.003 0.000 0.260 50 K C 0.445 177.166 176.600 0.201 0.000 0.937 50 K CA 0.121 56.489 56.287 0.134 0.000 0.826 50 K CB 1.377 33.936 32.500 0.098 0.000 1.359 50 K HN 0.200 nan 8.250 nan 0.000 0.434 51 G N 1.116 110.021 108.800 0.175 0.000 2.157 51 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.248 51 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.248 51 G C 0.319 175.427 174.900 0.346 0.000 0.979 51 G CA -0.064 45.185 45.100 0.248 0.000 0.650 51 G HN 0.896 nan 8.290 nan 0.000 0.529 52 G N 0.503 109.426 108.800 0.204 0.000 2.444 52 G HA2 0.645 4.604 3.960 -0.003 0.000 0.268 52 G HA3 0.645 4.604 3.960 -0.003 0.000 0.268 52 G C -1.211 173.745 174.900 0.092 0.000 1.203 52 G CA -0.319 44.855 45.100 0.124 0.000 0.835 52 G HN 0.338 nan 8.290 nan 0.000 0.543 53 P HA 0.272 nan 4.420 nan 0.000 0.279 53 P C -0.081 177.147 177.300 -0.121 0.000 1.239 53 P CA -0.521 62.566 63.100 -0.021 0.000 0.789 53 P CB 1.307 32.989 31.700 -0.030 0.000 0.933 54 L N 4.849 125.920 121.223 -0.252 0.000 2.499 54 L HA 0.093 4.431 4.340 -0.003 0.000 0.273 54 L C -1.134 175.346 176.870 -0.651 0.000 1.195 54 L CA -1.237 53.227 54.840 -0.628 0.000 0.882 54 L CB 0.079 41.489 42.059 -1.082 0.000 1.133 54 L HN 0.307 nan 8.230 nan 0.000 0.483 55 P HA 0.051 nan 4.420 nan 0.000 0.255 55 P C -0.749 176.409 177.300 -0.237 0.000 1.427 55 P CA 0.256 63.141 63.100 -0.360 0.000 0.863 55 P CB -0.292 31.229 31.700 -0.298 0.000 1.444 56 F N -2.737 117.039 119.950 -0.291 0.000 2.685 56 F HA 0.784 5.310 4.527 -0.002 0.000 0.315 56 F C -0.926 174.691 175.800 -0.305 0.000 1.126 56 F CA -2.386 55.428 58.000 -0.309 0.000 0.950 56 F CB 0.369 39.147 39.000 -0.370 0.000 1.360 56 F HN -0.201 nan 8.300 nan 0.000 0.469 57 A N 2.473 125.264 122.820 -0.047 0.000 2.492 57 A HA 0.080 4.399 4.320 -0.003 0.000 0.254 57 A C 0.767 178.321 177.584 -0.051 0.000 1.091 57 A CA -0.189 51.758 52.037 -0.150 0.000 0.768 57 A CB -0.356 18.563 19.000 -0.134 0.000 1.028 57 A HN 1.069 nan 8.150 nan 0.000 0.498 58 W N 2.826 123.901 121.300 -0.375 0.000 2.325 58 W HA -0.191 4.467 4.660 -0.002 0.000 0.299 58 W C 0.351 176.905 176.519 0.059 0.000 1.215 58 W CA 2.130 59.373 57.345 -0.170 0.000 1.244 58 W CB -0.088 29.271 29.460 -0.168 0.000 1.140 58 W HN 0.833 nan 8.180 nan 0.000 0.523 59 D N 1.100 121.572 120.400 0.120 0.000 2.221 59 D HA -0.225 4.414 4.640 -0.003 0.000 0.204 59 D C 2.013 178.492 176.300 0.298 0.000 0.982 59 D CA 2.075 56.171 54.000 0.160 0.000 0.857 59 D CB -0.598 40.113 40.800 -0.148 0.000 0.934 59 D HN 0.514 nan 8.370 nan 0.000 0.475 60 I N -2.273 118.429 120.570 0.220 0.000 2.676 60 I HA -0.103 4.066 4.170 -0.003 0.000 0.259 60 I C 1.861 178.162 176.117 0.307 0.000 1.194 60 I CA 0.774 62.343 61.300 0.448 0.000 1.473 60 I CB -0.271 37.932 38.000 0.338 0.000 1.096 60 I HN -0.106 nan 8.210 nan 0.000 0.443 61 L N 1.291 122.468 121.223 -0.077 0.000 2.307 61 L HA -0.004 4.334 4.340 -0.003 0.000 0.211 61 L C 2.872 179.599 176.870 -0.238 0.000 1.099 61 L CA 0.957 55.580 54.840 -0.362 0.000 0.816 61 L CB -0.532 41.086 42.059 -0.736 0.000 0.952 61 L HN 0.387 nan 8.230 nan 0.000 0.455 62 S N 0.435 116.165 115.700 0.049 0.000 2.382 62 S HA -0.062 4.407 4.470 -0.003 0.000 0.228 62 S C -0.747 174.014 174.600 0.268 0.000 1.027 62 S CA 0.702 59.117 58.200 0.359 0.000 0.991 62 S CB -1.720 61.843 63.200 0.605 0.000 0.823 62 S HN 0.255 nan 8.310 nan 0.000 0.469 63 P HA 0.135 nan 4.420 nan 0.000 0.245 63 P C 0.697 178.008 177.300 0.019 0.000 1.212 63 P CA 0.479 63.605 63.100 0.044 0.000 0.774 63 P CB -0.006 31.705 31.700 0.018 0.000 0.999 64 Q N -1.508 118.257 119.800 -0.058 0.000 2.356 64 Q HA 0.178 4.516 4.340 -0.003 0.000 0.205 64 Q C 0.571 176.525 176.000 -0.077 0.000 0.901 64 Q CA 0.243 56.052 55.803 0.011 0.000 0.938 64 Q CB -0.240 28.461 28.738 -0.063 0.000 1.081 64 Q HN 0.333 nan 8.270 nan 0.000 0.517 70 K N 0.835 121.186 120.400 -0.082 0.000 2.551 70 K HA 0.169 4.487 4.320 -0.003 0.000 0.192 70 K C 1.612 178.157 176.600 -0.091 0.000 1.027 70 K CA 0.320 56.539 56.287 -0.114 0.000 1.059 70 K CB -0.142 32.184 32.500 -0.291 0.000 0.831 70 K HN 0.448 nan 8.250 nan 0.000 0.508 71 V N 0.335 120.223 119.914 -0.042 0.000 2.970 71 V HA -0.175 3.943 4.120 -0.003 0.000 0.260 71 V C 0.891 176.790 176.094 -0.325 0.000 1.100 71 V CA 1.233 63.404 62.300 -0.213 0.000 1.122 71 V CB -0.428 31.150 31.823 -0.408 0.000 0.721 71 V HN 0.232 nan 8.190 nan 0.000 0.483 72 Y N -0.568 119.629 120.300 -0.172 0.000 2.471 72 Y HA 0.252 4.800 4.550 -0.003 0.000 0.286 72 Y C 1.006 176.840 175.900 -0.110 0.000 1.188 72 Y CA -0.179 57.837 58.100 -0.140 0.000 1.286 72 Y CB -0.131 38.272 38.460 -0.095 0.000 1.072 72 Y HN 0.018 nan 8.280 nan 0.000 0.517 73 V N 2.005 121.926 119.914 0.013 0.000 2.521 73 V HA -0.047 4.071 4.120 -0.003 0.000 0.286 73 V C 0.446 176.547 176.094 0.010 0.000 1.034 73 V CA -0.853 61.435 62.300 -0.018 0.000 1.045 73 V CB 0.822 32.608 31.823 -0.063 0.000 0.974 73 V HN 0.146 nan 8.190 nan 0.000 0.480 74 K N 4.266 124.651 120.400 -0.026 0.000 2.379 74 K HA 0.210 4.529 4.320 -0.003 0.000 0.284 74 K C -0.730 175.815 176.600 -0.091 0.000 1.044 74 K CA -0.191 56.106 56.287 0.017 0.000 0.974 74 K CB 0.194 32.724 32.500 0.051 0.000 0.962 74 K HN 0.792 nan 8.250 nan 0.000 0.474 75 H N 3.684 122.763 119.070 0.014 0.000 2.538 75 H HA 0.338 4.892 4.556 -0.003 0.000 0.353 75 H C -2.043 173.283 175.328 -0.003 0.000 1.109 75 H CA -1.542 54.496 56.048 -0.017 0.000 1.192 75 H CB 1.368 31.092 29.762 -0.063 0.000 1.555 75 H HN 0.615 nan 8.280 nan 0.000 0.518 76 P HA 0.065 nan 4.420 nan 0.000 0.272 76 P C 0.324 177.661 177.300 0.062 0.000 1.240 76 P CA -0.287 62.847 63.100 0.058 0.000 0.791 76 P CB 0.979 32.695 31.700 0.027 0.000 0.978 77 A N 1.957 124.814 122.820 0.061 0.000 1.978 77 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 77 A C 1.518 179.125 177.584 0.038 0.000 1.170 77 A CA 1.984 54.051 52.037 0.049 0.000 0.636 77 A CB -1.139 17.888 19.000 0.045 0.000 0.810 77 A HN 0.692 nan 8.150 nan 0.000 0.448 78 D N -0.689 119.744 120.400 0.056 0.000 2.349 78 D HA 0.068 4.706 4.640 -0.003 0.000 0.224 78 D C 0.326 176.649 176.300 0.038 0.000 1.029 78 D CA 0.134 54.176 54.000 0.070 0.000 0.879 78 D CB -0.300 40.581 40.800 0.134 0.000 0.906 78 D HN 0.459 nan 8.370 nan 0.000 0.528 79 I N 1.354 121.903 120.570 -0.036 0.000 2.354 79 I HA 0.249 4.418 4.170 -0.003 0.000 0.286 79 I C -2.430 173.574 176.117 -0.188 0.000 1.007 79 I CA -2.372 58.831 61.300 -0.161 0.000 1.167 79 I CB 1.780 39.582 38.000 -0.330 0.000 1.320 79 I HN -0.406 nan 8.210 nan 0.000 0.458 80 P HA -0.057 nan 4.420 nan 0.000 0.264 80 P C -0.526 176.588 177.300 -0.312 0.000 1.193 80 P CA 0.016 63.014 63.100 -0.169 0.000 0.763 80 P CB 0.469 32.105 31.700 -0.107 0.000 0.810 81 D N 2.670 122.875 120.400 -0.325 0.000 2.563 81 D HA 0.003 4.642 4.640 -0.003 0.000 0.222 81 D C 0.866 176.993 176.300 -0.289 0.000 1.145 81 D CA -0.397 53.282 54.000 -0.535 0.000 1.001 81 D CB -0.385 40.161 40.800 -0.423 0.000 1.049 81 D HN 0.315 nan 8.370 nan 0.000 0.515 82 Y N 3.311 123.384 120.300 -0.377 0.000 2.102 82 Y HA -0.276 4.272 4.550 -0.003 0.000 0.280 82 Y C 1.767 177.479 175.900 -0.313 0.000 1.178 82 Y CA 1.912 59.844 58.100 -0.280 0.000 1.146 82 Y CB 0.259 38.567 38.460 -0.254 0.000 0.968 82 Y HN 0.188 nan 8.280 nan 0.000 0.504 83 K N -0.162 119.985 120.400 -0.422 0.000 2.103 83 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 83 K C 2.128 178.596 176.600 -0.220 0.000 1.052 83 K CA 1.460 57.365 56.287 -0.638 0.000 0.945 83 K CB -0.102 31.903 32.500 -0.826 0.000 0.722 83 K HN 0.286 nan 8.250 nan 0.000 0.443 84 K N 0.839 121.158 120.400 -0.135 0.000 2.057 84 K HA -0.046 4.272 4.320 -0.003 0.000 0.206 84 K C 2.011 178.665 176.600 0.090 0.000 1.050 84 K CA 0.917 57.232 56.287 0.046 0.000 0.935 84 K CB -0.070 32.395 32.500 -0.059 0.000 0.715 84 K HN 0.085 nan 8.250 nan 0.000 0.439 85 L N 1.352 122.542 121.223 -0.055 0.000 2.265 85 L HA -0.163 4.175 4.340 -0.003 0.000 0.215 85 L C 2.458 179.277 176.870 -0.084 0.000 1.117 85 L CA 1.096 55.905 54.840 -0.052 0.000 0.782 85 L CB -0.535 41.469 42.059 -0.092 0.000 0.914 85 L HN 0.264 nan 8.230 nan 0.000 0.441 86 S N -0.793 114.787 115.700 -0.199 0.000 2.481 86 S HA -0.049 4.420 4.470 -0.003 0.000 0.231 86 S C 0.685 175.128 174.600 -0.261 0.000 0.996 86 S CA 0.019 58.035 58.200 -0.307 0.000 0.942 86 S CB -0.441 62.476 63.200 -0.473 0.000 0.768 86 S HN 0.135 nan 8.310 nan 0.000 0.520 87 F N 2.595 122.561 119.950 0.028 0.000 2.380 87 F HA 0.385 4.910 4.527 -0.002 0.000 0.325 87 F C -0.920 174.908 175.800 0.046 0.000 1.136 87 F CA -2.140 55.910 58.000 0.082 0.000 1.171 87 F CB 0.616 39.708 39.000 0.153 0.000 1.230 87 F HN -0.073 nan 8.300 nan 0.000 0.554 88 P HA -0.079 nan 4.420 nan 0.000 0.229 88 P C 0.596 178.023 177.300 0.211 0.000 1.160 88 P CA 1.067 64.355 63.100 0.314 0.000 0.777 88 P CB 0.231 32.032 31.700 0.168 0.000 0.814 89 E N 0.461 120.685 120.200 0.040 0.000 2.077 89 E HA 0.102 4.450 4.350 -0.003 0.000 0.193 89 E C 1.552 178.053 176.600 -0.165 0.000 0.989 89 E CA 1.411 57.791 56.400 -0.033 0.000 0.800 89 E CB -0.964 28.701 29.700 -0.058 0.000 0.746 89 E HN 0.361 nan 8.360 nan 0.000 0.452 90 G N -0.497 107.999 108.800 -0.506 0.000 2.512 90 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.210 90 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.210 90 G C -0.577 174.081 174.900 -0.403 0.000 1.295 90 G CA -0.456 44.034 45.100 -1.016 0.000 0.934 90 G HN 0.469 nan 8.290 nan 0.000 0.554 91 F N -1.827 117.873 119.950 -0.417 0.000 2.711 91 F HA 0.880 5.405 4.527 -0.003 0.000 0.313 91 F C -0.689 175.082 175.800 -0.048 0.000 1.141 91 F CA -1.402 56.477 58.000 -0.202 0.000 0.941 91 F CB 1.322 40.214 39.000 -0.181 0.000 1.349 91 F HN 0.585 nan 8.300 nan 0.000 0.464 92 K N 1.963 122.411 120.400 0.080 0.000 2.203 92 K HA 0.459 4.778 4.320 -0.003 0.000 0.251 92 K C -1.576 175.155 176.600 0.218 0.000 0.944 92 K CA -0.764 55.501 56.287 -0.036 0.000 0.829 92 K CB 2.189 34.660 32.500 -0.049 0.000 1.125 92 K HN 0.790 nan 8.250 nan 0.000 0.430 93 W N 1.477 122.771 121.300 -0.010 0.000 2.936 93 W HA 0.560 5.218 4.660 -0.003 0.000 0.338 93 W C -0.999 175.459 176.519 -0.102 0.000 1.121 93 W CA -0.667 56.686 57.345 0.014 0.000 1.209 93 W CB 0.895 30.435 29.460 0.133 0.000 1.420 93 W HN 0.518 nan 8.180 nan 0.000 0.516 94 E N 1.608 121.896 120.200 0.147 0.000 2.336 94 E HA 0.666 5.014 4.350 -0.003 0.000 0.267 94 E C -1.308 175.340 176.600 0.081 0.000 0.906 94 E CA -1.202 55.204 56.400 0.009 0.000 0.781 94 E CB 3.680 33.335 29.700 -0.075 0.000 1.261 94 E HN 0.433 nan 8.360 nan 0.000 0.436 95 R N 0.769 121.276 120.500 0.011 0.000 2.629 95 R HA 0.446 4.785 4.340 -0.003 0.000 0.266 95 R C -2.015 174.203 176.300 -0.137 0.000 1.051 95 R CA -0.504 55.570 56.100 -0.043 0.000 0.895 95 R CB 1.664 32.011 30.300 0.077 0.000 1.246 95 R HN 0.308 nan 8.270 nan 0.000 0.459 96 V N 4.252 124.060 119.914 -0.176 0.000 2.555 96 V HA 0.525 4.643 4.120 -0.003 0.000 0.302 96 V C -0.084 175.829 176.094 -0.303 0.000 1.038 96 V CA -0.667 61.513 62.300 -0.201 0.000 0.887 96 V CB 1.770 33.506 31.823 -0.146 0.000 0.991 96 V HN 0.709 nan 8.190 nan 0.000 0.434 97 M N 4.497 123.900 119.600 -0.328 0.000 2.125 97 M HA 0.477 4.956 4.480 -0.003 0.000 0.321 97 M C -0.761 175.395 176.300 -0.241 0.000 0.983 97 M CA -0.391 54.637 55.300 -0.453 0.000 0.934 97 M CB 1.422 33.670 32.600 -0.588 0.000 1.542 97 M HN 0.537 nan 8.290 nan 0.000 0.424 98 N N 3.654 122.209 118.700 -0.242 0.000 2.485 98 N HA 0.403 5.141 4.740 -0.003 0.000 0.243 98 N C -1.345 174.077 175.510 -0.147 0.000 0.987 98 N CA -0.016 52.969 53.050 -0.108 0.000 0.940 98 N CB 0.794 39.237 38.487 -0.074 0.000 1.122 98 N HN 0.383 nan 8.380 nan 0.000 0.509 99 F N 0.725 120.639 119.950 -0.060 0.000 2.379 99 F HA 0.157 4.682 4.527 -0.003 0.000 0.332 99 F C 2.063 177.834 175.800 -0.049 0.000 1.096 99 F CA -0.807 57.155 58.000 -0.064 0.000 1.105 99 F CB 1.102 40.130 39.000 0.047 0.000 1.189 99 F HN 0.460 nan 8.300 nan 0.000 0.515 100 E N -0.318 119.930 120.200 0.080 0.000 2.338 100 E HA -0.179 4.170 4.350 -0.003 0.000 0.197 100 E C 0.313 177.012 176.600 0.165 0.000 1.007 100 E CA 1.333 57.793 56.400 0.099 0.000 0.849 100 E CB -0.363 29.384 29.700 0.079 0.000 0.774 100 E HN 0.652 nan 8.360 nan 0.000 0.506 101 D N -0.452 120.109 120.400 0.269 0.000 2.388 101 D HA 0.156 4.794 4.640 -0.003 0.000 0.221 101 D C 1.207 177.566 176.300 0.100 0.000 1.133 101 D CA 0.237 54.359 54.000 0.203 0.000 0.831 101 D CB 0.605 41.559 40.800 0.257 0.000 0.962 101 D HN 0.312 nan 8.370 nan 0.000 0.502 102 G N -0.719 108.119 108.800 0.063 0.000 2.213 102 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.226 102 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.226 102 G C 0.709 175.503 174.900 -0.177 0.000 0.992 102 G CA -0.200 44.879 45.100 -0.034 0.000 0.632 102 G HN 0.747 nan 8.290 nan 0.000 0.511 103 G N -0.433 108.159 108.800 -0.346 0.000 2.432 103 G HA2 0.550 4.508 3.960 -0.003 0.000 0.239 103 G HA3 0.550 4.508 3.960 -0.003 0.000 0.239 103 G C -0.221 174.414 174.900 -0.442 0.000 1.291 103 G CA 0.721 45.191 45.100 -1.050 0.000 0.863 103 G HN 1.152 nan 8.290 nan 0.000 0.560 104 V N 2.046 121.699 119.914 -0.436 0.000 2.686 104 V HA 0.469 4.587 4.120 -0.003 0.000 0.306 104 V C -0.320 175.720 176.094 -0.090 0.000 1.065 104 V CA -0.693 61.540 62.300 -0.113 0.000 0.894 104 V CB 1.983 33.737 31.823 -0.115 0.000 1.004 104 V HN 0.607 nan 8.190 nan 0.000 0.424 105 V N 3.198 123.099 119.914 -0.022 0.000 2.604 105 V HA 0.742 4.861 4.120 -0.003 0.000 0.305 105 V C 0.152 176.083 176.094 -0.272 0.000 1.043 105 V CA -0.419 61.757 62.300 -0.207 0.000 0.888 105 V CB 2.433 34.088 31.823 -0.281 0.000 0.995 105 V HN 1.045 nan 8.190 nan 0.000 0.429 106 T N 1.341 115.705 114.554 -0.317 0.000 2.912 106 T HA 0.874 5.222 4.350 -0.003 0.000 0.288 106 T C -0.820 173.682 174.700 -0.331 0.000 1.030 106 T CA -0.732 61.207 62.100 -0.268 0.000 1.020 106 T CB 1.876 70.634 68.868 -0.184 0.000 1.056 106 T HN 0.394 nan 8.240 nan 0.000 0.480 107 V N 1.160 120.928 119.914 -0.244 0.000 2.789 107 V HA 0.796 4.915 4.120 -0.003 0.000 0.311 107 V C -0.040 175.889 176.094 -0.275 0.000 1.073 107 V CA -0.795 61.367 62.300 -0.229 0.000 0.921 107 V CB 1.993 33.746 31.823 -0.117 0.000 1.009 107 V HN 1.185 nan 8.190 nan 0.000 0.426 108 T N 3.130 117.482 114.554 -0.337 0.000 2.893 108 T HA 0.574 4.922 4.350 -0.003 0.000 0.293 108 T C -1.341 173.018 174.700 -0.568 0.000 1.027 108 T CA -0.352 61.508 62.100 -0.399 0.000 0.988 108 T CB 1.748 70.471 68.868 -0.242 0.000 1.043 108 T HN 0.746 nan 8.240 nan 0.000 0.461 109 Q N 2.799 122.141 119.800 -0.763 0.000 2.379 109 Q HA 0.390 4.728 4.340 -0.003 0.000 0.278 109 Q C -2.010 173.654 176.000 -0.559 0.000 1.068 109 Q CA -0.568 54.729 55.803 -0.844 0.000 0.816 109 Q CB 2.485 30.128 28.738 -1.825 0.000 1.387 109 Q HN 0.857 nan 8.270 nan 0.000 0.413 110 D N 0.240 120.428 120.400 -0.353 0.000 2.505 110 D HA 0.467 5.105 4.640 -0.003 0.000 0.249 110 D C -1.400 174.808 176.300 -0.153 0.000 1.082 110 D CA -0.120 53.739 54.000 -0.235 0.000 0.839 110 D CB 1.433 42.157 40.800 -0.127 0.000 1.317 110 D HN 0.260 nan 8.370 nan 0.000 0.497 111 S N 1.694 117.260 115.700 -0.223 0.000 2.498 111 S HA 0.646 5.114 4.470 -0.003 0.000 0.317 111 S C -0.798 173.863 174.600 0.101 0.000 1.090 111 S CA -0.775 57.413 58.200 -0.020 0.000 1.089 111 S CB 1.217 64.190 63.200 -0.378 0.000 0.997 111 S HN 0.543 nan 8.310 nan 0.000 0.470 112 S N 2.515 118.396 115.700 0.301 0.000 2.740 112 S HA 0.866 5.334 4.470 -0.003 0.000 0.300 112 S C -1.307 173.586 174.600 0.489 0.000 1.147 112 S CA -0.910 57.490 58.200 0.333 0.000 0.871 112 S CB 1.253 64.550 63.200 0.162 0.000 1.173 112 S HN 0.472 nan 8.310 nan 0.000 0.510 113 L N 0.769 122.214 121.223 0.370 0.000 2.409 113 L HA 0.584 4.923 4.340 -0.003 0.000 0.272 113 L C -1.502 175.419 176.870 0.086 0.000 0.980 113 L CA -0.098 54.863 54.840 0.202 0.000 0.826 113 L CB 1.639 43.824 42.059 0.209 0.000 1.268 113 L HN 0.874 nan 8.230 nan 0.000 0.407 114 Q N 4.380 124.189 119.800 0.015 0.000 2.269 114 Q HA 0.330 4.669 4.340 -0.003 0.000 0.263 114 Q C -1.189 174.796 176.000 -0.024 0.000 0.983 114 Q CA -0.792 55.018 55.803 0.012 0.000 0.777 114 Q CB 1.975 30.732 28.738 0.032 0.000 1.273 114 Q HN 0.649 nan 8.270 nan 0.000 0.440 115 D N 1.698 122.084 120.400 -0.023 0.000 2.686 115 D HA -0.212 4.427 4.640 -0.003 0.000 0.235 115 D C 0.902 177.163 176.300 -0.064 0.000 1.160 115 D CA 2.023 56.004 54.000 -0.032 0.000 0.645 115 D CB -0.898 39.892 40.800 -0.017 0.000 1.039 115 D HN 1.160 nan 8.370 nan 0.000 0.423 116 G N -1.188 107.547 108.800 -0.109 0.000 2.184 116 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.264 116 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.264 116 G C 0.516 175.255 174.900 -0.268 0.000 0.975 116 G CA 0.407 45.402 45.100 -0.175 0.000 0.642 116 G HN 0.792 nan 8.290 nan 0.000 0.536 117 C N 0.971 120.135 119.300 -0.226 0.000 2.322 117 C HA 0.761 5.219 4.460 -0.003 0.000 0.324 117 C C 0.814 175.674 174.990 -0.218 0.000 1.284 117 C CA -1.485 57.404 59.018 -0.214 0.000 1.606 117 C CB -0.587 27.102 27.740 -0.084 0.000 2.251 117 C HN 0.294 nan 8.230 nan 0.000 0.502 118 F N 5.865 125.759 119.950 -0.094 0.000 2.518 118 F HA 0.397 4.923 4.527 -0.003 0.000 0.359 118 F C 0.788 176.485 175.800 -0.171 0.000 1.118 118 F CA -0.134 57.777 58.000 -0.148 0.000 1.287 118 F CB 0.503 39.348 39.000 -0.258 0.000 1.132 118 F HN 0.271 nan 8.300 nan 0.000 0.587 119 I N 4.309 124.953 120.570 0.123 0.000 2.389 119 I HA 0.216 4.385 4.170 -0.003 0.000 0.288 119 I C -0.906 175.333 176.117 0.204 0.000 0.999 119 I CA -1.017 60.338 61.300 0.091 0.000 1.129 119 I CB 1.042 39.109 38.000 0.111 0.000 1.288 119 I HN 0.365 nan 8.210 nan 0.000 0.444 120 Y N 5.122 125.530 120.300 0.178 0.000 2.335 120 Y HA 0.501 5.049 4.550 -0.002 0.000 0.338 120 Y C 0.405 176.356 175.900 0.086 0.000 0.977 120 Y CA -1.236 56.930 58.100 0.110 0.000 1.114 120 Y CB 1.457 40.009 38.460 0.153 0.000 1.182 120 Y HN 0.285 nan 8.280 nan 0.000 0.463 121 K N 3.146 123.638 120.400 0.154 0.000 2.376 121 K HA 0.702 5.020 4.320 -0.003 0.000 0.257 121 K C -1.462 175.110 176.600 -0.047 0.000 0.939 121 K CA -0.657 55.670 56.287 0.066 0.000 0.809 121 K CB 2.332 34.847 32.500 0.025 0.000 1.121 121 K HN 0.450 nan 8.250 nan 0.000 0.425 122 V N 3.223 123.125 119.914 -0.019 0.000 2.638 122 V HA 0.484 4.602 4.120 -0.003 0.000 0.306 122 V C -0.439 175.615 176.094 -0.067 0.000 1.052 122 V CA -1.026 61.211 62.300 -0.105 0.000 0.885 122 V CB 2.124 33.924 31.823 -0.038 0.000 0.999 122 V HN 0.553 nan 8.190 nan 0.000 0.424 123 K N 3.710 124.042 120.400 -0.114 0.000 2.345 123 K HA 0.674 4.992 4.320 -0.003 0.000 0.255 123 K C -1.630 174.964 176.600 -0.009 0.000 0.934 123 K CA -0.497 55.751 56.287 -0.064 0.000 0.801 123 K CB 2.762 35.208 32.500 -0.090 0.000 1.137 123 K HN 0.631 nan 8.250 nan 0.000 0.424 124 F N 4.048 123.912 119.950 -0.144 0.000 2.557 124 F HA 0.513 5.039 4.527 -0.002 0.000 0.316 124 F C -1.348 174.405 175.800 -0.078 0.000 1.141 124 F CA -0.765 57.176 58.000 -0.098 0.000 0.922 124 F CB 1.022 39.996 39.000 -0.045 0.000 1.194 124 F HN 0.358 nan 8.300 nan 0.000 0.443 125 I N 5.565 126.013 120.570 -0.202 0.000 2.439 125 I HA 0.468 4.636 4.170 -0.003 0.000 0.285 125 I C -0.138 175.855 176.117 -0.206 0.000 1.021 125 I CA -0.738 60.509 61.300 -0.088 0.000 1.091 125 I CB 1.871 39.824 38.000 -0.079 0.000 1.242 125 I HN 0.755 nan 8.210 nan 0.000 0.439 126 G N 5.846 114.654 108.800 0.014 0.000 2.416 126 G HA2 0.680 4.638 3.960 -0.003 0.000 0.324 126 G HA3 0.680 4.638 3.960 -0.003 0.000 0.324 126 G C -0.771 174.233 174.900 0.172 0.000 1.194 126 G CA -0.490 44.681 45.100 0.118 0.000 0.922 126 G HN 0.486 nan 8.290 nan 0.000 0.467 127 V N 0.447 120.386 119.914 0.042 0.000 3.130 127 V HA 0.791 4.909 4.120 -0.003 0.000 0.310 127 V C 0.389 176.351 176.094 -0.219 0.000 1.158 127 V CA -0.982 61.307 62.300 -0.018 0.000 1.029 127 V CB 1.784 33.581 31.823 -0.045 0.000 1.057 127 V HN 0.892 nan 8.190 nan 0.000 0.436 128 N N -0.100 118.526 118.700 -0.124 0.000 2.776 128 N HA -0.197 4.542 4.740 -0.003 0.000 0.250 128 N C -0.827 174.525 175.510 -0.264 0.000 1.112 128 N CA 0.986 53.936 53.050 -0.167 0.000 0.733 128 N CB -1.715 36.657 38.487 -0.191 0.000 1.097 128 N HN 0.764 nan 8.380 nan 0.000 0.558 129 F N 0.915 120.823 119.950 -0.070 0.000 2.467 129 F HA 0.318 4.844 4.527 -0.002 0.000 0.362 129 F C -1.254 174.516 175.800 -0.050 0.000 1.090 129 F CA -1.461 56.486 58.000 -0.087 0.000 1.202 129 F CB 0.454 39.366 39.000 -0.146 0.000 1.113 129 F HN -0.019 nan 8.300 nan 0.000 0.541 130 P HA 0.019 nan 4.420 nan 0.000 0.268 130 P C 0.551 177.886 177.300 0.057 0.000 1.205 130 P CA -0.032 63.105 63.100 0.062 0.000 0.771 130 P CB 0.859 32.585 31.700 0.045 0.000 0.858 131 S N 1.334 117.056 115.700 0.038 0.000 2.402 131 S HA -0.214 4.254 4.470 -0.003 0.000 0.233 131 S C 1.149 175.751 174.600 0.003 0.000 1.030 131 S CA 1.621 59.836 58.200 0.024 0.000 1.003 131 S CB -0.827 62.385 63.200 0.020 0.000 0.813 131 S HN 0.614 nan 8.310 nan 0.000 0.477 132 D N 1.276 121.676 120.400 -0.000 0.000 2.349 132 D HA 0.236 4.874 4.640 -0.003 0.000 0.214 132 D C 0.884 177.162 176.300 -0.037 0.000 1.063 132 D CA 0.144 54.134 54.000 -0.017 0.000 0.847 132 D CB -0.605 40.189 40.800 -0.009 0.000 0.933 132 D HN 0.438 nan 8.370 nan 0.000 0.513 133 G N 1.546 110.323 108.800 -0.038 0.000 2.616 133 G HA2 0.290 4.248 3.960 -0.003 0.000 0.268 133 G HA3 0.290 4.248 3.960 -0.003 0.000 0.268 133 G C -1.475 173.320 174.900 -0.175 0.000 1.213 133 G CA -0.999 44.046 45.100 -0.091 0.000 0.926 133 G HN -0.099 nan 8.290 nan 0.000 0.523 134 P HA -0.057 nan 4.420 nan 0.000 0.223 134 P C 1.793 178.911 177.300 -0.304 0.000 1.151 134 P CA 0.347 63.235 63.100 -0.352 0.000 0.787 134 P CB 0.182 31.547 31.700 -0.558 0.000 0.788 135 V N -0.139 119.594 119.914 -0.300 0.000 2.302 135 V HA -0.140 3.979 4.120 -0.003 0.000 0.243 135 V C 2.441 178.419 176.094 -0.193 0.000 1.036 135 V CA 1.610 63.752 62.300 -0.264 0.000 1.020 135 V CB -0.992 30.554 31.823 -0.461 0.000 0.657 135 V HN 0.021 nan 8.190 nan 0.000 0.453 136 M N -0.456 119.055 119.600 -0.148 0.000 2.557 136 M HA 0.014 4.492 4.480 -0.003 0.000 0.259 136 M C 1.642 177.891 176.300 -0.086 0.000 1.086 136 M CA 1.050 56.300 55.300 -0.083 0.000 1.096 136 M CB -0.811 31.769 32.600 -0.034 0.000 1.424 136 M HN 0.334 nan 8.290 nan 0.000 0.488 137 Q N 0.582 120.319 119.800 -0.105 0.000 2.280 137 Q HA 0.141 4.480 4.340 -0.003 0.000 0.201 137 Q C -0.126 175.804 176.000 -0.116 0.000 0.890 137 Q CA -0.011 55.735 55.803 -0.096 0.000 0.947 137 Q CB 0.304 28.990 28.738 -0.086 0.000 1.081 137 Q HN 0.445 nan 8.270 nan 0.000 0.502 138 K N 0.842 121.154 120.400 -0.146 0.000 3.419 138 K HA -0.209 4.109 4.320 -0.003 0.000 0.272 138 K C 0.090 176.601 176.600 -0.149 0.000 0.973 138 K CA 0.503 56.686 56.287 -0.173 0.000 0.749 138 K CB -0.930 31.459 32.500 -0.185 0.000 1.403 138 K HN 0.104 nan 8.250 nan 0.000 0.456 139 K N 0.051 120.362 120.400 -0.148 0.000 2.373 139 K HA 0.008 4.327 4.320 -0.003 0.000 0.202 139 K C 0.659 177.186 176.600 -0.123 0.000 1.025 139 K CA 0.418 56.631 56.287 -0.125 0.000 1.115 139 K CB 0.896 33.320 32.500 -0.127 0.000 0.858 139 K HN 0.513 nan 8.250 nan 0.000 0.525 140 T N -1.590 112.880 114.554 -0.139 0.000 2.934 140 T HA 0.537 4.885 4.350 -0.003 0.000 0.283 140 T C 0.289 174.925 174.700 -0.107 0.000 1.005 140 T CA -0.831 61.195 62.100 -0.123 0.000 1.041 140 T CB 1.062 69.845 68.868 -0.141 0.000 1.042 140 T HN 0.005 nan 8.240 nan 0.000 0.505 141 M N 1.263 120.813 119.600 -0.084 0.000 3.718 141 M HA 0.510 4.988 4.480 -0.003 0.000 0.421 141 M C 0.362 176.655 176.300 -0.012 0.000 1.795 141 M CA -0.573 54.707 55.300 -0.034 0.000 0.603 141 M CB 0.864 33.455 32.600 -0.015 0.000 1.428 141 M HN 1.295 nan 8.290 nan 0.000 0.514 142 G N 0.025 108.796 108.800 -0.050 0.000 2.699 142 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.686 142 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.686 142 G C -1.411 173.464 174.900 -0.042 0.000 1.301 142 G CA -1.171 43.932 45.100 0.006 0.000 0.816 142 G HN 0.500 nan 8.290 nan 0.000 0.595 143 W N 0.904 122.295 121.300 0.152 0.000 2.313 143 W HA 0.568 5.226 4.660 -0.003 0.000 0.328 143 W C 0.956 177.540 176.519 0.108 0.000 1.197 143 W CA -0.589 56.832 57.345 0.127 0.000 1.235 143 W CB 0.756 30.272 29.460 0.092 0.000 1.158 143 W HN 0.516 nan 8.180 nan 0.000 0.578 144 E N 1.323 121.747 120.200 0.373 0.000 2.392 144 E HA 0.263 4.612 4.350 -0.003 0.000 0.259 144 E C 0.228 176.934 176.600 0.177 0.000 1.108 144 E CA -0.162 56.381 56.400 0.239 0.000 0.916 144 E CB 0.520 30.330 29.700 0.182 0.000 0.989 144 E HN 0.503 nan 8.360 nan 0.000 0.432 145 A N 1.833 124.718 122.820 0.109 0.000 2.555 145 A HA 0.196 4.514 4.320 -0.003 0.000 0.233 145 A C 0.457 178.034 177.584 -0.012 0.000 1.060 145 A CA 0.506 52.567 52.037 0.040 0.000 0.759 145 A CB 0.012 19.032 19.000 0.034 0.000 0.995 145 A HN 0.584 nan 8.150 nan 0.000 0.506 146 S N 0.289 115.945 115.700 -0.074 0.000 2.667 146 S HA 0.848 5.316 4.470 -0.003 0.000 0.292 146 S C -0.588 173.938 174.600 -0.123 0.000 1.126 146 S CA -0.424 57.702 58.200 -0.122 0.000 0.881 146 S CB 1.961 65.020 63.200 -0.236 0.000 1.132 146 S HN 0.866 nan 8.310 nan 0.000 0.492 147 T N 1.377 115.863 114.554 -0.113 0.000 2.949 147 T HA 0.431 4.780 4.350 -0.003 0.000 0.300 147 T C -1.167 173.500 174.700 -0.054 0.000 0.988 147 T CA -0.474 61.581 62.100 -0.074 0.000 0.993 147 T CB 1.311 70.143 68.868 -0.061 0.000 0.984 147 T HN 0.740 nan 8.240 nan 0.000 0.442 148 E N 2.538 122.680 120.200 -0.097 0.000 2.249 148 E HA 0.337 4.686 4.350 -0.003 0.000 0.280 148 E C -0.234 176.242 176.600 -0.207 0.000 1.016 148 E CA -0.907 55.395 56.400 -0.163 0.000 0.830 148 E CB 0.772 30.335 29.700 -0.229 0.000 1.081 148 E HN 0.261 nan 8.360 nan 0.000 0.395 149 R N 5.225 125.554 120.500 -0.286 0.000 2.215 149 R HA 0.283 4.621 4.340 -0.003 0.000 0.336 149 R C -1.457 174.524 176.300 -0.531 0.000 0.996 149 R CA -0.492 55.240 56.100 -0.613 0.000 0.847 149 R CB -0.169 29.919 30.300 -0.353 0.000 1.127 149 R HN 0.465 nan 8.270 nan 0.000 0.465 150 L N 5.875 126.653 121.223 -0.741 0.000 2.330 150 L HA 0.621 4.960 4.340 -0.003 0.000 0.271 150 L C -0.731 175.920 176.870 -0.365 0.000 1.013 150 L CA -0.887 53.625 54.840 -0.547 0.000 0.816 150 L CB 1.462 43.122 42.059 -0.665 0.000 1.287 150 L HN 0.585 nan 8.230 nan 0.000 0.435 151 Y N -0.227 119.915 120.300 -0.263 0.000 2.592 151 Y HA 0.731 5.279 4.550 -0.003 0.000 0.334 151 Y C -3.110 172.749 175.900 -0.067 0.000 1.136 151 Y CA -2.550 55.482 58.100 -0.113 0.000 1.042 151 Y CB 1.031 39.464 38.460 -0.044 0.000 1.325 151 Y HN 0.328 nan 8.280 nan 0.000 0.457 152 P HA 0.399 nan 4.420 nan 0.000 0.279 152 P C -1.237 176.103 177.300 0.065 0.000 1.239 152 P CA -0.236 62.827 63.100 -0.062 0.000 0.789 152 P CB 2.063 33.740 31.700 -0.037 0.000 0.933 153 R N 2.053 122.544 120.500 -0.015 0.000 2.563 153 R HA 0.235 4.573 4.340 -0.003 0.000 0.262 153 R C -0.954 175.349 176.300 0.006 0.000 1.128 153 R CA -0.291 55.848 56.100 0.064 0.000 0.969 153 R CB 0.664 31.082 30.300 0.197 0.000 1.251 153 R HN 0.372 nan 8.270 nan 0.000 0.442 154 D N 2.587 122.998 120.400 0.018 0.000 2.981 154 D HA -0.148 4.491 4.640 -0.003 0.000 0.223 154 D C 0.704 177.004 176.300 0.001 0.000 1.151 154 D CA 2.538 56.543 54.000 0.008 0.000 0.827 154 D CB -0.959 39.846 40.800 0.008 0.000 1.101 154 D HN 1.116 nan 8.370 nan 0.000 0.426 155 G N -2.233 106.562 108.800 -0.008 0.000 2.184 155 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.264 155 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.264 155 G C 0.564 175.453 174.900 -0.019 0.000 0.975 155 G CA 1.289 46.386 45.100 -0.004 0.000 0.642 155 G HN 1.460 nan 8.290 nan 0.000 0.536 156 V N -3.229 116.644 119.914 -0.068 0.000 3.145 156 V HA 0.937 5.056 4.120 -0.003 0.000 0.311 156 V C -0.035 175.880 176.094 -0.297 0.000 1.238 156 V CA -1.264 60.965 62.300 -0.119 0.000 1.066 156 V CB 1.902 33.732 31.823 0.011 0.000 1.144 156 V HN 0.841 nan 8.190 nan 0.000 0.465 157 L N 1.530 122.548 121.223 -0.342 0.000 2.307 157 L HA 0.693 5.031 4.340 -0.003 0.000 0.284 157 L C -0.199 176.554 176.870 -0.196 0.000 1.023 157 L CA -0.033 54.605 54.840 -0.336 0.000 0.810 157 L CB 0.944 42.785 42.059 -0.364 0.000 1.231 157 L HN 0.856 nan 8.230 nan 0.000 0.423 158 K N 3.152 123.276 120.400 -0.460 0.000 2.400 158 K HA 0.921 5.239 4.320 -0.003 0.000 0.246 158 K C -0.812 175.446 176.600 -0.571 0.000 0.995 158 K CA -1.031 54.935 56.287 -0.535 0.000 0.840 158 K CB 2.257 34.326 32.500 -0.718 0.000 1.293 158 K HN 0.791 nan 8.250 nan 0.000 0.445 159 G N 1.033 109.636 108.800 -0.328 0.000 2.703 159 G HA2 0.488 4.446 3.960 -0.003 0.000 0.294 159 G HA3 0.488 4.446 3.960 -0.003 0.000 0.294 159 G C -1.706 173.120 174.900 -0.124 0.000 1.451 159 G CA -0.499 44.474 45.100 -0.212 0.000 0.869 159 G HN 0.399 nan 8.290 nan 0.000 0.516 160 E N -0.605 119.533 120.200 -0.103 0.000 2.343 160 E HA 0.752 5.101 4.350 -0.003 0.000 0.270 160 E C -0.590 175.906 176.600 -0.173 0.000 0.895 160 E CA -0.598 55.733 56.400 -0.115 0.000 0.767 160 E CB 2.776 32.413 29.700 -0.105 0.000 1.248 160 E HN 0.545 nan 8.360 nan 0.000 0.440 161 I N 0.487 120.930 120.570 -0.212 0.000 2.656 161 I HA 0.349 4.518 4.170 -0.003 0.000 0.292 161 I C -0.898 175.032 176.117 -0.311 0.000 1.144 161 I CA -0.891 60.251 61.300 -0.263 0.000 1.038 161 I CB 1.962 39.741 38.000 -0.368 0.000 1.244 161 I HN 0.454 nan 8.210 nan 0.000 0.420 162 H N 4.851 123.861 119.070 -0.100 0.000 2.741 162 H HA 0.388 4.942 4.556 -0.003 0.000 0.282 162 H C -0.631 174.629 175.328 -0.113 0.000 1.122 162 H CA -0.275 55.726 56.048 -0.078 0.000 1.293 162 H CB 0.806 30.539 29.762 -0.048 0.000 1.415 162 H HN 0.362 nan 8.280 nan 0.000 0.472 163 K N 1.634 122.018 120.400 -0.027 0.000 2.245 163 K HA 0.863 5.182 4.320 -0.003 0.000 0.234 163 K C -0.847 175.869 176.600 0.194 0.000 1.021 163 K CA -1.156 55.118 56.287 -0.022 0.000 0.898 163 K CB 1.907 34.178 32.500 -0.383 0.000 1.163 163 K HN 0.529 nan 8.250 nan 0.000 0.459 164 A N 1.546 124.584 122.820 0.364 0.000 2.465 164 A HA 0.428 4.747 4.320 -0.003 0.000 0.292 164 A C -1.455 176.348 177.584 0.364 0.000 1.041 164 A CA -0.718 51.510 52.037 0.318 0.000 0.718 164 A CB 0.651 19.754 19.000 0.172 0.000 1.266 164 A HN 0.556 nan 8.150 nan 0.000 0.403 165 L N 2.655 123.963 121.223 0.142 0.000 2.292 165 L HA 0.346 4.684 4.340 -0.003 0.000 0.284 165 L C 0.363 177.288 176.870 0.092 0.000 1.065 165 L CA -0.479 54.320 54.840 -0.068 0.000 0.806 165 L CB 1.365 43.304 42.059 -0.200 0.000 1.175 165 L HN 0.680 nan 8.230 nan 0.000 0.431 166 K N 4.224 124.635 120.400 0.018 0.000 2.401 166 K HA 0.317 4.635 4.320 -0.003 0.000 0.278 166 K C -0.734 175.812 176.600 -0.090 0.000 1.018 166 K CA -0.155 56.070 56.287 -0.103 0.000 0.981 166 K CB 0.623 33.077 32.500 -0.076 0.000 0.933 166 K HN 0.414 nan 8.250 nan 0.000 0.477 167 L N 3.413 124.567 121.223 -0.115 0.000 2.325 167 L HA 0.185 4.523 4.340 -0.003 0.000 0.279 167 L C 1.399 178.224 176.870 -0.075 0.000 1.054 167 L CA -0.424 54.369 54.840 -0.078 0.000 0.804 167 L CB 1.162 43.187 42.059 -0.057 0.000 1.200 167 L HN 0.583 nan 8.230 nan 0.000 0.436 168 K N 0.735 121.098 120.400 -0.062 0.000 2.147 168 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 168 K C 0.347 176.924 176.600 -0.039 0.000 1.049 168 K CA 1.143 57.404 56.287 -0.045 0.000 0.936 168 K CB 0.111 32.587 32.500 -0.039 0.000 0.722 168 K HN 0.608 nan 8.250 nan 0.000 0.446 169 D N 0.075 120.450 120.400 -0.041 0.000 2.325 169 D HA 0.102 4.740 4.640 -0.003 0.000 0.225 169 D C 0.479 176.760 176.300 -0.032 0.000 1.096 169 D CA 0.368 54.350 54.000 -0.031 0.000 0.844 169 D CB 0.636 41.419 40.800 -0.028 0.000 0.925 169 D HN 0.295 nan 8.370 nan 0.000 0.513 170 G N -0.170 108.601 108.800 -0.048 0.000 2.663 170 G HA2 0.347 4.305 3.960 -0.003 0.000 0.686 170 G HA3 0.347 4.305 3.960 -0.003 0.000 0.686 170 G C 0.231 175.091 174.900 -0.067 0.000 1.246 170 G CA -0.496 44.569 45.100 -0.058 0.000 0.795 170 G HN 0.662 nan 8.290 nan 0.000 0.627 171 G N 0.062 108.803 108.800 -0.099 0.000 2.710 171 G HA2 0.381 4.340 3.960 -0.003 0.000 0.668 171 G HA3 0.381 4.340 3.960 -0.003 0.000 0.668 171 G C -0.546 174.217 174.900 -0.228 0.000 1.320 171 G CA 0.580 45.642 45.100 -0.063 0.000 0.860 171 G HN 2.049 nan 8.290 nan 0.000 0.538 172 H N -1.636 117.485 119.070 0.085 0.000 2.747 172 H HA 0.643 5.198 4.556 -0.003 0.000 0.371 172 H C -1.009 174.433 175.328 0.190 0.000 1.161 172 H CA -0.419 55.697 56.048 0.114 0.000 1.167 172 H CB 1.925 31.742 29.762 0.093 0.000 1.732 172 H HN 0.729 nan 8.280 nan 0.000 0.544 173 Y N 2.588 122.996 120.300 0.179 0.000 2.328 173 Y HA 0.419 4.967 4.550 -0.003 0.000 0.333 173 Y C -1.639 174.383 175.900 0.204 0.000 0.958 173 Y CA -1.041 57.155 58.100 0.161 0.000 1.167 173 Y CB 0.466 38.998 38.460 0.119 0.000 1.151 173 Y HN 0.466 nan 8.280 nan 0.000 0.470 174 L N 6.848 128.005 121.223 -0.110 0.000 2.325 174 L HA 0.749 5.087 4.340 -0.003 0.000 0.279 174 L C -0.892 175.854 176.870 -0.207 0.000 1.054 174 L CA -1.180 53.615 54.840 -0.074 0.000 0.804 174 L CB 1.467 43.532 42.059 0.010 0.000 1.200 174 L HN 0.372 nan 8.230 nan 0.000 0.436 175 V N 1.638 121.510 119.914 -0.070 0.000 2.623 175 V HA 0.298 4.416 4.120 -0.003 0.000 0.304 175 V C -0.445 175.665 176.094 0.026 0.000 1.054 175 V CA -0.710 61.499 62.300 -0.151 0.000 0.882 175 V CB 1.968 33.697 31.823 -0.158 0.000 1.002 175 V HN 0.752 nan 8.190 nan 0.000 0.424 176 E N 3.320 123.504 120.200 -0.026 0.000 2.174 176 E HA 0.529 4.877 4.350 -0.003 0.000 0.282 176 E C -1.702 174.946 176.600 0.080 0.000 0.992 176 E CA -0.525 55.884 56.400 0.015 0.000 0.803 176 E CB 0.997 30.678 29.700 -0.032 0.000 1.090 176 E HN 0.465 nan 8.360 nan 0.000 0.396 177 F N 3.067 122.865 119.950 -0.254 0.000 2.421 177 F HA 0.408 4.934 4.527 -0.002 0.000 0.337 177 F C 0.115 175.786 175.800 -0.215 0.000 1.105 177 F CA -0.848 57.009 58.000 -0.238 0.000 1.049 177 F CB 1.516 40.361 39.000 -0.259 0.000 1.139 177 F HN 0.244 nan 8.300 nan 0.000 0.479 178 K N 2.366 122.733 120.400 -0.055 0.000 2.502 178 K HA 0.610 4.928 4.320 -0.003 0.000 0.254 178 K C -1.028 175.492 176.600 -0.134 0.000 0.947 178 K CA -0.596 55.639 56.287 -0.088 0.000 0.834 178 K CB 2.088 34.536 32.500 -0.086 0.000 1.112 178 K HN 0.503 nan 8.250 nan 0.000 0.427 179 S N 2.240 117.824 115.700 -0.193 0.000 2.568 179 S HA 0.624 5.092 4.470 -0.003 0.000 0.302 179 S C -0.537 173.790 174.600 -0.455 0.000 1.082 179 S CA -0.814 57.174 58.200 -0.354 0.000 1.009 179 S CB 1.029 63.898 63.200 -0.552 0.000 1.069 179 S HN 0.386 nan 8.310 nan 0.000 0.500 180 I N 1.910 122.199 120.570 -0.468 0.000 2.478 180 I HA 0.355 4.523 4.170 -0.003 0.000 0.287 180 I C -1.530 174.392 176.117 -0.324 0.000 1.042 180 I CA -0.408 60.690 61.300 -0.335 0.000 1.067 180 I CB 1.020 38.933 38.000 -0.144 0.000 1.233 180 I HN 0.545 nan 8.210 nan 0.000 0.431 181 Y N 6.201 126.551 120.300 0.083 0.000 2.331 181 Y HA 0.701 5.250 4.550 -0.002 0.000 0.338 181 Y C -0.085 175.974 175.900 0.265 0.000 0.976 181 Y CA -0.755 57.473 58.100 0.213 0.000 1.137 181 Y CB 1.321 39.830 38.460 0.082 0.000 1.172 181 Y HN 0.378 nan 8.280 nan 0.000 0.478 182 M N 3.668 123.520 119.600 0.421 0.000 2.053 182 M HA 0.550 5.028 4.480 -0.003 0.000 0.297 182 M C -0.387 176.055 176.300 0.238 0.000 0.921 182 M CA -0.643 54.835 55.300 0.297 0.000 0.918 182 M CB 1.529 34.227 32.600 0.163 0.000 1.499 182 M HN 0.751 nan 8.290 nan 0.000 0.422 183 A N 2.783 125.679 122.820 0.127 0.000 2.462 183 A HA 0.261 4.579 4.320 -0.003 0.000 0.243 183 A C 0.763 178.331 177.584 -0.028 0.000 1.076 183 A CA -0.174 51.796 52.037 -0.113 0.000 0.773 183 A CB 0.412 19.123 19.000 -0.483 0.000 1.010 183 A HN 0.948 nan 8.150 nan 0.000 0.493 184 K N 0.567 120.933 120.400 -0.058 0.000 2.288 184 K HA -0.066 4.252 4.320 -0.003 0.000 0.201 184 K C 0.438 177.014 176.600 -0.039 0.000 1.048 184 K CA 1.382 57.644 56.287 -0.042 0.000 0.956 184 K CB -0.074 32.391 32.500 -0.059 0.000 0.746 184 K HN 0.763 nan 8.250 nan 0.000 0.461 185 K N 1.065 121.430 120.400 -0.059 0.000 2.378 185 K HA 0.329 4.647 4.320 -0.003 0.000 0.252 185 K C -3.012 173.566 176.600 -0.037 0.000 0.931 185 K CA -2.182 54.081 56.287 -0.039 0.000 0.794 185 K CB 1.822 34.297 32.500 -0.042 0.000 1.181 185 K HN -0.300 nan 8.250 nan 0.000 0.425 186 P HA 0.024 nan 4.420 nan 0.000 0.276 186 P C -0.126 177.194 177.300 0.034 0.000 1.264 186 P CA -0.364 62.764 63.100 0.047 0.000 0.769 186 P CB 0.974 32.706 31.700 0.054 0.000 0.840 187 V N 0.984 120.924 119.914 0.043 0.000 3.204 187 V HA 0.468 4.587 4.120 -0.003 0.000 0.316 187 V C 0.242 176.421 176.094 0.142 0.000 1.160 187 V CA -1.402 60.914 62.300 0.026 0.000 1.044 187 V CB 0.965 32.736 31.823 -0.087 0.000 1.136 187 V HN 0.444 nan 8.190 nan 0.000 0.455 188 Q N 0.559 120.416 119.800 0.095 0.000 2.274 188 Q HA 0.314 4.652 4.340 -0.003 0.000 0.280 188 Q C -1.014 175.067 176.000 0.135 0.000 1.047 188 Q CA 0.031 55.885 55.803 0.085 0.000 0.907 188 Q CB 0.420 29.175 28.738 0.028 0.000 1.171 188 Q HN 0.664 nan 8.270 nan 0.000 0.381 189 L N 7.083 128.327 121.223 0.034 0.000 2.357 189 L HA 0.506 4.844 4.340 -0.003 0.000 0.273 189 L C -1.784 175.027 176.870 -0.099 0.000 1.080 189 L CA -1.933 52.837 54.840 -0.117 0.000 0.803 189 L CB 0.980 42.919 42.059 -0.199 0.000 1.174 189 L HN 0.686 nan 8.230 nan 0.000 0.443 190 P HA 0.242 nan 4.420 nan 0.000 0.282 190 P C -0.301 176.981 177.300 -0.029 0.000 1.287 190 P CA -0.374 62.644 63.100 -0.137 0.000 0.792 190 P CB 0.878 32.382 31.700 -0.327 0.000 1.163 191 G N -1.258 107.563 108.800 0.035 0.000 2.630 191 G HA2 0.179 4.138 3.960 -0.003 0.000 0.223 191 G HA3 0.179 4.138 3.960 -0.003 0.000 0.223 191 G C -1.054 174.003 174.900 0.261 0.000 1.434 191 G CA -0.504 44.682 45.100 0.143 0.000 1.057 191 G HN 0.465 nan 8.290 nan 0.000 0.570 192 Y N 1.246 121.645 120.300 0.166 0.000 2.496 192 Y HA 0.434 4.982 4.550 -0.003 0.000 0.334 192 Y C 0.040 176.081 175.900 0.235 0.000 1.080 192 Y CA 0.154 58.349 58.100 0.159 0.000 1.355 192 Y CB -0.231 38.287 38.460 0.097 0.000 1.193 192 Y HN 0.494 nan 8.280 nan 0.000 0.523 193 Y N 2.726 122.852 120.300 -0.290 0.000 2.853 193 Y HA 0.656 5.205 4.550 -0.003 0.000 0.326 193 Y C -2.325 173.292 175.900 -0.472 0.000 1.384 193 Y CA -1.922 56.081 58.100 -0.163 0.000 1.077 193 Y CB 1.176 39.602 38.460 -0.057 0.000 1.395 193 Y HN 0.324 nan 8.280 nan 0.000 0.451 194 Y N 0.338 120.490 120.300 -0.246 0.000 2.536 194 Y HA 0.693 5.242 4.550 -0.003 0.000 0.347 194 Y C -0.958 174.711 175.900 -0.386 0.000 1.000 194 Y CA -1.248 56.640 58.100 -0.352 0.000 1.051 194 Y CB 2.569 40.939 38.460 -0.150 0.000 1.259 194 Y HN 0.530 nan 8.280 nan 0.000 0.468 195 V N 3.094 122.867 119.914 -0.235 0.000 2.444 195 V HA 0.298 4.416 4.120 -0.003 0.000 0.294 195 V C -0.941 175.071 176.094 -0.137 0.000 1.022 195 V CA -0.991 61.186 62.300 -0.206 0.000 0.850 195 V CB 1.555 33.204 31.823 -0.291 0.000 0.992 195 V HN 0.678 nan 8.190 nan 0.000 0.426 196 D N 2.802 123.137 120.400 -0.108 0.000 2.255 196 D HA 0.611 5.249 4.640 -0.003 0.000 0.249 196 D C -0.224 176.012 176.300 -0.107 0.000 1.078 196 D CA 0.133 54.075 54.000 -0.096 0.000 0.896 196 D CB 1.881 42.637 40.800 -0.072 0.000 1.194 196 D HN 0.520 nan 8.370 nan 0.000 0.429 197 S N 1.129 116.762 115.700 -0.112 0.000 2.569 197 S HA 0.555 5.024 4.470 -0.003 0.000 0.280 197 S C -0.550 174.008 174.600 -0.071 0.000 1.111 197 S CA -0.921 57.213 58.200 -0.111 0.000 0.887 197 S CB 2.569 65.668 63.200 -0.168 0.000 1.095 197 S HN 0.355 nan 8.310 nan 0.000 0.476 198 K N 2.108 122.485 120.400 -0.038 0.000 2.601 198 K HA 0.520 4.838 4.320 -0.003 0.000 0.249 198 K C -1.942 174.685 176.600 0.046 0.000 0.966 198 K CA -0.445 55.857 56.287 0.025 0.000 0.827 198 K CB 1.111 33.655 32.500 0.075 0.000 1.178 198 K HN 0.636 nan 8.250 nan 0.000 0.437 199 L N 4.143 125.418 121.223 0.087 0.000 2.313 199 L HA 0.519 4.857 4.340 -0.003 0.000 0.283 199 L C -1.366 175.662 176.870 0.263 0.000 1.013 199 L CA -0.432 54.496 54.840 0.148 0.000 0.816 199 L CB 1.140 43.275 42.059 0.126 0.000 1.236 199 L HN 0.677 nan 8.230 nan 0.000 0.419 200 D N 5.833 126.407 120.400 0.290 0.000 2.505 200 D HA 0.344 4.982 4.640 -0.003 0.000 0.249 200 D C -0.356 176.125 176.300 0.301 0.000 1.082 200 D CA -0.323 53.853 54.000 0.293 0.000 0.839 200 D CB 2.701 43.669 40.800 0.280 0.000 1.317 200 D HN 0.231 nan 8.370 nan 0.000 0.497 201 I N 2.350 123.094 120.570 0.289 0.000 2.421 201 I HA 0.019 4.188 4.170 -0.003 0.000 0.291 201 I C 1.869 178.100 176.117 0.189 0.000 1.089 201 I CA 0.159 61.614 61.300 0.259 0.000 1.354 201 I CB -0.054 38.109 38.000 0.271 0.000 1.413 201 I HN 0.384 nan 8.210 nan 0.000 0.513 202 T N 0.876 115.519 114.554 0.148 0.000 3.037 202 T HA 0.128 4.476 4.350 -0.003 0.000 0.251 202 T C 0.773 175.488 174.700 0.024 0.000 1.079 202 T CA -0.090 62.062 62.100 0.088 0.000 1.067 202 T CB 0.374 69.292 68.868 0.084 0.000 0.948 202 T HN 0.445 nan 8.240 nan 0.000 0.496 203 S N 0.970 116.673 115.700 0.005 0.000 2.536 203 S HA 0.602 5.070 4.470 -0.003 0.000 0.271 203 S C -1.820 172.701 174.600 -0.132 0.000 1.134 203 S CA -0.844 57.299 58.200 -0.096 0.000 0.897 203 S CB 1.160 64.303 63.200 -0.096 0.000 1.094 203 S HN 0.842 nan 8.310 nan 0.000 0.473 204 H N 0.796 119.684 119.070 -0.304 0.000 3.085 204 H HA 0.609 5.163 4.556 -0.002 0.000 0.356 204 H C -0.588 174.468 175.328 -0.454 0.000 1.178 204 H CA -1.070 54.674 56.048 -0.507 0.000 1.214 204 H CB 0.268 29.495 29.762 -0.892 0.000 1.881 204 H HN 0.535 nan 8.280 nan 0.000 0.538 205 N N 0.853 119.346 118.700 -0.345 0.000 2.364 205 N HA 0.013 4.751 4.740 -0.003 0.000 0.264 205 N C 1.045 176.434 175.510 -0.202 0.000 1.263 205 N CA -0.132 52.758 53.050 -0.267 0.000 0.959 205 N CB 0.608 38.988 38.487 -0.178 0.000 1.204 205 N HN 0.988 nan 8.380 nan 0.000 0.550 206 E N -1.130 119.002 120.200 -0.113 0.000 2.150 206 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 206 E C -0.103 176.530 176.600 0.055 0.000 0.985 206 E CA 1.438 57.825 56.400 -0.020 0.000 0.814 206 E CB -0.186 29.508 29.700 -0.010 0.000 0.752 206 E HN 0.731 nan 8.360 nan 0.000 0.466 207 D N -1.339 119.080 120.400 0.031 0.000 2.368 207 D HA -0.075 4.563 4.640 -0.003 0.000 0.218 207 D C -0.518 175.881 176.300 0.164 0.000 1.112 207 D CA -0.612 53.449 54.000 0.102 0.000 0.834 207 D CB -0.570 40.247 40.800 0.029 0.000 0.953 207 D HN 0.276 nan 8.370 nan 0.000 0.505 208 Y N 0.033 120.272 120.300 -0.102 0.000 3.689 208 Y HA -0.286 4.263 4.550 -0.002 0.000 0.221 208 Y C 1.500 177.268 175.900 -0.219 0.000 1.247 208 Y CA 0.907 58.876 58.100 -0.220 0.000 1.671 208 Y CB -2.625 35.710 38.460 -0.208 0.000 1.521 208 Y HN 0.317 nan 8.280 nan 0.000 0.632 209 T N -3.252 111.264 114.554 -0.064 0.000 3.065 209 T HA 0.389 4.738 4.350 -0.003 0.000 0.252 209 T C 0.454 175.096 174.700 -0.097 0.000 1.099 209 T CA 0.462 62.541 62.100 -0.034 0.000 1.063 209 T CB 0.586 69.454 68.868 0.000 0.000 0.948 209 T HN 0.305 nan 8.240 nan 0.000 0.506 210 I N 1.581 122.039 120.570 -0.186 0.000 2.478 210 I HA 0.583 4.752 4.170 -0.003 0.000 0.287 210 I C -1.312 174.621 176.117 -0.307 0.000 1.042 210 I CA -1.203 59.978 61.300 -0.198 0.000 1.067 210 I CB 2.522 40.441 38.000 -0.135 0.000 1.233 210 I HN -0.115 nan 8.210 nan 0.000 0.431 211 V N 5.252 124.958 119.914 -0.346 0.000 2.888 211 V HA 0.480 4.598 4.120 -0.003 0.000 0.309 211 V C -0.699 175.284 176.094 -0.184 0.000 1.114 211 V CA -0.691 61.359 62.300 -0.417 0.000 0.940 211 V CB 2.632 33.861 31.823 -0.991 0.000 1.021 211 V HN 0.688 nan 8.190 nan 0.000 0.426 212 E N 2.575 122.725 120.200 -0.084 0.000 2.266 212 E HA 0.691 5.039 4.350 -0.003 0.000 0.268 212 E C -1.452 175.220 176.600 0.120 0.000 0.879 212 E CA -0.854 55.559 56.400 0.022 0.000 0.762 212 E CB 2.856 32.561 29.700 0.008 0.000 1.199 212 E HN 0.673 nan 8.360 nan 0.000 0.422 213 Q N 1.224 121.140 119.800 0.194 0.000 2.451 213 Q HA 0.489 4.827 4.340 -0.003 0.000 0.281 213 Q C -1.587 174.588 176.000 0.292 0.000 1.099 213 Q CA -1.076 54.891 55.803 0.275 0.000 0.806 213 Q CB 2.712 31.665 28.738 0.359 0.000 1.419 213 Q HN 0.571 nan 8.270 nan 0.000 0.427 214 Y N 0.320 120.719 120.300 0.166 0.000 2.406 214 Y HA 0.427 4.975 4.550 -0.003 0.000 0.340 214 Y C -1.417 174.571 175.900 0.146 0.000 0.975 214 Y CA -0.539 57.647 58.100 0.143 0.000 1.056 214 Y CB 1.877 40.403 38.460 0.110 0.000 1.210 214 Y HN 0.693 nan 8.280 nan 0.000 0.448 215 E N 6.507 126.344 120.200 -0.606 0.000 2.234 215 E HA 0.371 4.720 4.350 -0.003 0.000 0.266 215 E C -1.527 174.667 176.600 -0.677 0.000 0.877 215 E CA -1.083 55.033 56.400 -0.473 0.000 0.758 215 E CB 1.500 31.092 29.700 -0.181 0.000 1.170 215 E HN 0.821 nan 8.360 nan 0.000 0.415 216 R N 2.509 122.766 120.500 -0.404 0.000 2.346 216 R HA 0.392 4.730 4.340 -0.003 0.000 0.311 216 R C -1.319 174.932 176.300 -0.082 0.000 0.983 216 R CA -0.103 55.909 56.100 -0.146 0.000 0.880 216 R CB 1.733 32.051 30.300 0.031 0.000 1.100 216 R HN 0.483 nan 8.270 nan 0.000 0.453 217 T N 2.982 117.506 114.554 -0.049 0.000 3.105 217 T HA 0.344 4.692 4.350 -0.003 0.000 0.321 217 T C -1.770 172.890 174.700 -0.068 0.000 1.135 217 T CA -0.581 61.475 62.100 -0.074 0.000 1.053 217 T CB 1.153 69.960 68.868 -0.103 0.000 1.133 217 T HN 0.729 nan 8.240 nan 0.000 0.463 218 E N 1.745 121.888 120.200 -0.096 0.000 2.321 218 E HA 0.558 4.906 4.350 -0.003 0.000 0.278 218 E C -0.352 176.147 176.600 -0.167 0.000 0.902 218 E CA -1.099 55.231 56.400 -0.118 0.000 0.758 218 E CB 1.990 31.659 29.700 -0.051 0.000 1.213 218 E HN 0.752 nan 8.360 nan 0.000 0.426 219 G N 1.808 110.438 108.800 -0.283 0.000 2.451 219 G HA2 0.714 4.672 3.960 -0.003 0.000 0.303 219 G HA3 0.714 4.672 3.960 -0.003 0.000 0.303 219 G C -0.599 174.263 174.900 -0.063 0.000 1.166 219 G CA -0.353 44.637 45.100 -0.184 0.000 0.884 219 G HN 0.556 nan 8.290 nan 0.000 0.514 220 R N -0.271 120.268 120.500 0.065 0.000 2.709 220 R HA 0.262 4.601 4.340 -0.003 0.000 0.270 220 R C -1.241 175.110 176.300 0.084 0.000 1.038 220 R CA -1.016 55.091 56.100 0.012 0.000 0.872 220 R CB 0.687 31.003 30.300 0.027 0.000 1.259 220 R HN 0.523 nan 8.270 nan 0.000 0.473 221 H N 0.954 120.157 119.070 0.222 0.000 2.671 221 H HA 0.055 4.610 4.556 -0.003 0.000 0.372 221 H C 0.060 175.546 175.328 0.263 0.000 1.227 221 H CA 0.134 56.352 56.048 0.283 0.000 1.426 221 H CB 0.458 30.349 29.762 0.215 0.000 1.480 221 H HN 0.432 nan 8.280 nan 0.000 0.611 222 H N 1.728 121.025 119.070 0.377 0.000 3.038 222 H HA -0.122 4.433 4.556 -0.003 0.000 0.338 222 H C 0.751 176.127 175.328 0.079 0.000 1.041 222 H CA -0.240 55.864 56.048 0.094 0.000 1.394 222 H CB 0.794 30.635 29.762 0.131 0.000 1.357 222 H HN 0.313 nan 8.280 nan 0.000 0.600 223 L N 5.137 126.207 121.223 -0.254 0.000 2.265 223 L HA -0.176 4.163 4.340 -0.003 0.000 0.215 223 L C 1.788 178.870 176.870 0.352 0.000 1.117 223 L CA 1.144 55.977 54.840 -0.011 0.000 0.782 223 L CB -0.776 41.179 42.059 -0.173 0.000 0.914 223 L HN 0.557 nan 8.230 nan 0.000 0.441 224 F N -1.347 118.815 119.950 0.354 0.000 2.797 224 F HA 0.182 4.707 4.527 -0.003 0.000 0.302 224 F C 1.207 177.099 175.800 0.154 0.000 1.130 224 F CA -0.587 57.556 58.000 0.237 0.000 1.387 224 F CB -0.836 38.317 39.000 0.255 0.000 1.107 224 F HN -0.094 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 4.338 4.340 -0.003 0.000 0.249 225 L CA 0.000 54.947 54.840 0.178 0.000 0.813 225 L CB 0.000 42.148 42.059 0.147 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502