REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zgq_1_G 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 0.000 175.531 175.510 0.035 0.000 1.280 6 N CA 0.000 53.073 53.050 0.039 0.000 0.885 6 N CB 0.000 38.511 38.487 0.041 0.000 1.341 7 V N -0.816 119.127 119.914 0.049 0.000 2.788 7 V HA 0.339 4.460 4.120 0.001 0.000 0.251 7 V C 0.939 177.013 176.094 -0.034 0.000 1.068 7 V CA 0.967 63.279 62.300 0.020 0.000 1.090 7 V CB -0.039 31.824 31.823 0.067 0.000 0.710 7 V HN 0.528 nan 8.190 nan 0.000 0.467 8 I N 2.315 122.902 120.570 0.029 0.000 2.328 8 I HA 0.398 4.568 4.170 0.001 0.000 0.287 8 I C 0.098 176.308 176.117 0.154 0.000 1.012 8 I CA -0.483 60.824 61.300 0.012 0.000 1.195 8 I CB 1.127 39.147 38.000 0.034 0.000 1.350 8 I HN 0.063 nan 8.210 nan 0.000 0.464 9 K N 4.926 125.367 120.400 0.067 0.000 2.117 9 K HA 0.244 4.564 4.320 0.001 0.000 0.240 9 K C 0.829 177.586 176.600 0.263 0.000 1.031 9 K CA -0.423 55.942 56.287 0.131 0.000 0.909 9 K CB 0.873 33.411 32.500 0.063 0.000 1.097 9 K HN 0.487 nan 8.250 nan 0.000 0.492 10 E N -0.051 120.291 120.200 0.237 0.000 2.268 10 E HA -0.114 4.236 4.350 0.001 0.000 0.195 10 E C -0.255 176.550 176.600 0.343 0.000 0.995 10 E CA 0.841 57.422 56.400 0.302 0.000 0.836 10 E CB 0.048 29.850 29.700 0.171 0.000 0.763 10 E HN 0.256 nan 8.360 nan 0.000 0.491 11 F N 0.814 120.840 119.950 0.126 0.000 2.536 11 F HA 0.381 4.909 4.527 0.001 0.000 0.322 11 F C -1.094 174.767 175.800 0.101 0.000 1.144 11 F CA -0.936 57.138 58.000 0.123 0.000 0.924 11 F CB 1.085 40.140 39.000 0.091 0.000 1.181 11 F HN -0.315 nan 8.300 nan 0.000 0.438 12 M N 6.037 125.363 119.600 -0.456 0.000 2.457 12 M HA 0.494 4.975 4.480 0.001 0.000 0.300 12 M C -0.677 175.415 176.300 -0.345 0.000 1.141 12 M CA -0.490 54.584 55.300 -0.377 0.000 0.901 12 M CB 2.830 35.317 32.600 -0.188 0.000 1.687 12 M HN 0.635 nan 8.290 nan 0.000 0.449 13 R N 1.496 121.826 120.500 -0.283 0.000 2.758 13 R HA 0.879 5.220 4.340 0.001 0.000 0.265 13 R C -1.105 175.288 176.300 0.155 0.000 1.016 13 R CA -0.514 55.512 56.100 -0.122 0.000 1.040 13 R CB 1.964 32.165 30.300 -0.165 0.000 1.152 13 R HN 0.643 nan 8.270 nan 0.000 0.503 14 F N -1.793 118.157 119.950 -0.000 0.000 2.631 14 F HA 0.590 5.117 4.527 0.001 0.000 0.308 14 F C -1.368 174.402 175.800 -0.050 0.000 1.097 14 F CA -1.241 56.732 58.000 -0.045 0.000 0.952 14 F CB 1.557 40.492 39.000 -0.108 0.000 1.307 14 F HN 0.121 nan 8.300 nan 0.000 0.450 15 K N 2.272 122.788 120.400 0.193 0.000 2.345 15 K HA 0.720 5.040 4.320 0.001 0.000 0.255 15 K C -1.777 174.991 176.600 0.280 0.000 0.934 15 K CA -1.190 55.189 56.287 0.154 0.000 0.801 15 K CB 2.770 35.321 32.500 0.084 0.000 1.137 15 K HN 0.656 nan 8.250 nan 0.000 0.424 16 V N 3.267 123.386 119.914 0.341 0.000 2.656 16 V HA 0.558 4.679 4.120 0.001 0.000 0.307 16 V C -1.434 174.856 176.094 0.327 0.000 1.051 16 V CA -0.729 61.839 62.300 0.447 0.000 0.893 16 V CB 1.820 34.077 31.823 0.723 0.000 0.999 16 V HN 0.793 nan 8.190 nan 0.000 0.426 17 R N 6.295 126.981 120.500 0.310 0.000 2.532 17 R HA 0.653 4.994 4.340 0.001 0.000 0.297 17 R C -1.367 175.086 176.300 0.255 0.000 0.984 17 R CA -0.630 55.617 56.100 0.244 0.000 0.884 17 R CB 1.847 32.243 30.300 0.160 0.000 1.182 17 R HN 0.850 nan 8.270 nan 0.000 0.442 18 M N 3.531 123.301 119.600 0.284 0.000 2.393 18 M HA 0.391 4.872 4.480 0.001 0.000 0.316 18 M C -1.437 174.931 176.300 0.114 0.000 1.087 18 M CA -0.426 55.012 55.300 0.230 0.000 0.937 18 M CB 2.110 34.936 32.600 0.377 0.000 1.668 18 M HN 0.635 nan 8.290 nan 0.000 0.438 19 E N 3.038 123.239 120.200 0.000 0.000 2.182 19 E HA 0.608 4.958 4.350 0.001 0.000 0.258 19 E C -0.690 175.761 176.600 -0.248 0.000 0.879 19 E CA -0.564 55.770 56.400 -0.111 0.000 0.754 19 E CB 2.154 31.815 29.700 -0.065 0.000 1.162 19 E HN 0.892 nan 8.360 nan 0.000 0.419 20 G N 1.308 109.714 108.800 -0.657 0.000 2.733 20 G HA2 0.675 4.636 3.960 0.001 0.000 0.288 20 G HA3 0.675 4.636 3.960 0.001 0.000 0.288 20 G C -0.931 173.433 174.900 -0.893 0.000 1.373 20 G CA -0.452 44.165 45.100 -0.805 0.000 0.895 20 G HN 0.281 nan 8.290 nan 0.000 0.479 21 T N -0.394 114.006 114.554 -0.257 0.000 3.032 21 T HA 0.548 4.899 4.350 0.001 0.000 0.312 21 T C -1.182 173.682 174.700 0.273 0.000 1.078 21 T CA -0.346 61.784 62.100 0.049 0.000 1.028 21 T CB 1.848 70.726 68.868 0.016 0.000 1.091 21 T HN 0.514 nan 8.240 nan 0.000 0.457 22 V N 3.663 123.753 119.914 0.293 0.000 2.482 22 V HA 0.414 4.535 4.120 0.001 0.000 0.295 22 V C -0.027 176.116 176.094 0.081 0.000 1.026 22 V CA -1.021 61.314 62.300 0.058 0.000 0.856 22 V CB 1.483 32.901 31.823 -0.676 0.000 1.001 22 V HN 0.991 nan 8.190 nan 0.000 0.424 23 N N 3.897 122.673 118.700 0.128 0.000 2.721 23 N HA -0.215 4.525 4.740 0.001 0.000 0.249 23 N C 1.167 176.754 175.510 0.130 0.000 1.072 23 N CA 1.993 55.118 53.050 0.125 0.000 0.710 23 N CB -0.983 37.579 38.487 0.125 0.000 0.993 23 N HN 1.538 nan 8.380 nan 0.000 0.547 24 G N -1.747 107.129 108.800 0.127 0.000 2.199 24 G HA2 -0.366 3.594 3.960 0.001 0.000 0.254 24 G HA3 -0.366 3.594 3.960 0.001 0.000 0.254 24 G C -0.105 174.894 174.900 0.165 0.000 0.982 24 G CA 0.505 45.675 45.100 0.118 0.000 0.632 24 G HN 0.829 nan 8.290 nan 0.000 0.529 25 H N 1.883 121.045 119.070 0.152 0.000 2.782 25 H HA 0.577 5.133 4.556 0.001 0.000 0.285 25 H C 0.363 175.880 175.328 0.314 0.000 1.093 25 H CA -0.208 55.977 56.048 0.228 0.000 1.410 25 H CB 0.390 30.325 29.762 0.288 0.000 1.439 25 H HN 0.439 nan 8.280 nan 0.000 0.469 26 E N 5.169 125.355 120.200 -0.024 0.000 2.331 26 E HA 0.265 4.616 4.350 0.001 0.000 0.272 26 E C -0.874 175.805 176.600 0.130 0.000 1.036 26 E CA -0.415 55.985 56.400 -0.000 0.000 0.864 26 E CB 1.144 30.803 29.700 -0.068 0.000 1.035 26 E HN 0.504 nan 8.360 nan 0.000 0.408 27 F N -0.998 119.013 119.950 0.102 0.000 2.668 27 F HA 0.564 5.091 4.527 0.001 0.000 0.309 27 F C -1.005 174.874 175.800 0.132 0.000 1.117 27 F CA -1.102 56.988 58.000 0.150 0.000 0.951 27 F CB 1.464 40.631 39.000 0.280 0.000 1.323 27 F HN 0.192 nan 8.300 nan 0.000 0.451 28 E N 2.285 122.664 120.200 0.298 0.000 2.256 28 E HA 0.643 4.994 4.350 0.001 0.000 0.268 28 E C -1.466 175.320 176.600 0.310 0.000 0.877 28 E CA -0.684 55.840 56.400 0.206 0.000 0.757 28 E CB 3.112 32.882 29.700 0.117 0.000 1.183 28 E HN 0.607 nan 8.360 nan 0.000 0.418 29 I N 2.054 122.822 120.570 0.331 0.000 2.509 29 I HA 0.345 4.516 4.170 0.001 0.000 0.293 29 I C -0.314 175.952 176.117 0.249 0.000 1.020 29 I CA -0.561 60.940 61.300 0.335 0.000 1.088 29 I CB 1.965 40.255 38.000 0.484 0.000 1.267 29 I HN 0.379 nan 8.210 nan 0.000 0.430 30 E N 3.056 123.358 120.200 0.170 0.000 2.288 30 E HA 0.782 5.133 4.350 0.001 0.000 0.268 30 E C -0.639 176.003 176.600 0.070 0.000 0.885 30 E CA -0.796 55.681 56.400 0.128 0.000 0.767 30 E CB 2.881 32.640 29.700 0.099 0.000 1.220 30 E HN 0.799 nan 8.360 nan 0.000 0.427 31 G N 1.392 110.234 108.800 0.071 0.000 2.623 31 G HA2 0.449 4.410 3.960 0.001 0.000 0.290 31 G HA3 0.449 4.410 3.960 0.001 0.000 0.290 31 G C -1.433 173.473 174.900 0.009 0.000 1.437 31 G CA -0.561 44.546 45.100 0.011 0.000 0.798 31 G HN 0.390 nan 8.290 nan 0.000 0.488 32 E N -1.019 119.129 120.200 -0.086 0.000 2.272 32 E HA 0.621 4.972 4.350 0.001 0.000 0.269 32 E C -0.266 176.078 176.600 -0.426 0.000 0.877 32 E CA -0.837 55.447 56.400 -0.194 0.000 0.755 32 E CB 2.622 32.249 29.700 -0.121 0.000 1.192 32 E HN 0.776 nan 8.360 nan 0.000 0.422 33 G N 1.517 109.773 108.800 -0.907 0.000 2.798 33 G HA2 0.698 4.659 3.960 0.001 0.000 0.286 33 G HA3 0.698 4.659 3.960 0.001 0.000 0.286 33 G C -1.294 173.090 174.900 -0.860 0.000 1.389 33 G CA -0.614 43.724 45.100 -1.271 0.000 0.894 33 G HN 0.562 nan 8.290 nan 0.000 0.488 34 E N -1.844 118.072 120.200 -0.474 0.000 2.423 34 E HA 0.713 5.063 4.350 0.001 0.000 0.280 34 E C -0.424 176.155 176.600 -0.034 0.000 1.030 34 E CA -0.884 55.416 56.400 -0.166 0.000 0.812 34 E CB 1.773 31.463 29.700 -0.017 0.000 1.313 34 E HN 1.546 nan 8.360 nan 0.000 0.456 35 G N 0.276 109.096 108.800 0.034 0.000 2.320 35 G HA2 0.350 4.310 3.960 0.001 0.000 0.296 35 G HA3 0.350 4.310 3.960 0.001 0.000 0.296 35 G C -1.617 173.459 174.900 0.293 0.000 1.306 35 G CA -1.073 44.112 45.100 0.140 0.000 0.836 35 G HN 0.284 nan 8.290 nan 0.000 0.517 36 R N 0.814 121.384 120.500 0.117 0.000 2.312 36 R HA 0.333 4.673 4.340 0.001 0.000 0.310 36 R C -2.181 174.202 176.300 0.139 0.000 1.064 36 R CA -1.663 54.509 56.100 0.120 0.000 0.983 36 R CB 1.870 32.137 30.300 -0.055 0.000 1.139 36 R HN 0.187 nan 8.270 nan 0.000 0.536 37 P HA -0.141 nan 4.420 nan 0.000 0.216 37 P C 0.502 177.647 177.300 -0.259 0.000 1.150 37 P CA 1.422 64.397 63.100 -0.209 0.000 0.843 37 P CB 0.088 31.473 31.700 -0.525 0.000 0.787 38 Y N -1.110 119.219 120.300 0.049 0.000 2.511 38 Y HA 0.093 4.643 4.550 0.001 0.000 0.279 38 Y C 1.912 177.860 175.900 0.080 0.000 1.157 38 Y CA 0.515 58.651 58.100 0.059 0.000 1.300 38 Y CB -0.381 38.111 38.460 0.052 0.000 1.052 38 Y HN 0.054 nan 8.280 nan 0.000 0.529 39 E N -0.844 119.476 120.200 0.200 0.000 2.460 39 E HA 0.194 4.545 4.350 0.001 0.000 0.200 39 E C 1.238 177.969 176.600 0.219 0.000 1.011 39 E CA 0.409 56.937 56.400 0.213 0.000 0.912 39 E CB 0.504 30.359 29.700 0.259 0.000 0.953 39 E HN 0.388 nan 8.360 nan 0.000 0.494 40 G N 2.498 111.380 108.800 0.137 0.000 2.182 40 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 40 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 40 G C -0.336 174.666 174.900 0.170 0.000 1.042 40 G CA 0.736 45.912 45.100 0.126 0.000 0.775 40 G HN 0.551 nan 8.290 nan 0.000 0.501 41 H N -2.088 117.038 119.070 0.092 0.000 2.996 41 H HA 0.726 5.282 4.556 0.001 0.000 0.368 41 H C -0.594 174.715 175.328 -0.032 0.000 1.185 41 H CA -0.684 55.343 56.048 -0.034 0.000 1.160 41 H CB 0.961 30.740 29.762 0.028 0.000 1.820 41 H HN 0.522 nan 8.280 nan 0.000 0.547 42 N N 0.174 118.799 118.700 -0.125 0.000 2.708 42 N HA 0.602 5.342 4.740 0.001 0.000 0.257 42 N C -1.558 173.938 175.510 -0.023 0.000 1.373 42 N CA -0.863 52.096 53.050 -0.151 0.000 0.843 42 N CB 2.789 40.940 38.487 -0.560 0.000 1.503 42 N HN 0.871 nan 8.380 nan 0.000 0.504 43 T N -2.054 112.547 114.554 0.078 0.000 2.916 43 T HA 0.749 5.099 4.350 0.001 0.000 0.292 43 T C -1.120 173.600 174.700 0.033 0.000 1.055 43 T CA -0.827 61.357 62.100 0.139 0.000 1.009 43 T CB 1.680 70.666 68.868 0.196 0.000 1.118 43 T HN 0.600 nan 8.240 nan 0.000 0.497 44 V N 0.592 120.547 119.914 0.068 0.000 2.969 44 V HA 0.725 4.846 4.120 0.001 0.000 0.304 44 V C -1.631 174.462 176.094 -0.000 0.000 1.192 44 V CA -0.899 61.391 62.300 -0.018 0.000 0.962 44 V CB 2.199 34.137 31.823 0.191 0.000 1.045 44 V HN 1.154 nan 8.190 nan 0.000 0.428 45 K N 6.306 126.665 120.400 -0.068 0.000 2.394 45 K HA 0.658 4.979 4.320 0.001 0.000 0.260 45 K C -1.634 174.916 176.600 -0.084 0.000 0.967 45 K CA -0.668 55.581 56.287 -0.063 0.000 0.855 45 K CB 1.194 33.655 32.500 -0.064 0.000 1.101 45 K HN 0.536 nan 8.250 nan 0.000 0.433 46 L N 3.097 124.259 121.223 -0.102 0.000 2.334 46 L HA 0.571 4.912 4.340 0.001 0.000 0.272 46 L C -0.407 176.417 176.870 -0.077 0.000 1.020 46 L CA -0.605 54.171 54.840 -0.107 0.000 0.812 46 L CB 1.315 43.302 42.059 -0.120 0.000 1.264 46 L HN 0.692 nan 8.230 nan 0.000 0.439 47 K N 0.614 121.013 120.400 -0.003 0.000 2.535 47 K HA 0.495 4.815 4.320 0.001 0.000 0.250 47 K C -1.502 175.163 176.600 0.108 0.000 0.948 47 K CA -0.540 55.758 56.287 0.019 0.000 0.796 47 K CB 2.284 34.789 32.500 0.008 0.000 1.216 47 K HN 0.301 nan 8.250 nan 0.000 0.432 48 V N 4.218 124.210 119.914 0.130 0.000 2.387 48 V HA 0.032 4.152 4.120 0.001 0.000 0.260 48 V C 1.336 177.518 176.094 0.148 0.000 1.054 48 V CA 0.117 62.536 62.300 0.200 0.000 0.967 48 V CB 0.512 32.460 31.823 0.208 0.000 1.036 48 V HN 1.012 nan 8.190 nan 0.000 0.481 49 T N 1.262 115.910 114.554 0.157 0.000 3.081 49 T HA 0.171 4.522 4.350 0.001 0.000 0.255 49 T C 0.476 175.246 174.700 0.117 0.000 1.113 49 T CA 0.183 62.353 62.100 0.117 0.000 1.082 49 T CB 0.286 69.215 68.868 0.102 0.000 0.939 49 T HN 0.515 nan 8.240 nan 0.000 0.506 50 K N -0.626 119.868 120.400 0.157 0.000 2.557 50 K HA 0.466 4.786 4.320 0.001 0.000 0.261 50 K C 0.238 176.964 176.600 0.211 0.000 0.932 50 K CA -0.054 56.320 56.287 0.145 0.000 0.829 50 K CB 1.285 33.850 32.500 0.109 0.000 1.358 50 K HN 0.147 nan 8.250 nan 0.000 0.430 51 G N 1.236 110.143 108.800 0.179 0.000 2.162 51 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 51 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 51 G C 0.256 175.364 174.900 0.348 0.000 0.976 51 G CA 0.074 45.323 45.100 0.248 0.000 0.655 51 G HN 0.845 nan 8.290 nan 0.000 0.533 52 G N 0.540 109.469 108.800 0.216 0.000 2.420 52 G HA2 0.666 4.627 3.960 0.001 0.000 0.284 52 G HA3 0.666 4.627 3.960 0.001 0.000 0.284 52 G C -1.134 173.831 174.900 0.109 0.000 1.177 52 G CA -0.342 44.846 45.100 0.146 0.000 0.841 52 G HN 0.354 nan 8.290 nan 0.000 0.527 53 P HA 0.253 nan 4.420 nan 0.000 0.279 53 P C -0.160 177.097 177.300 -0.071 0.000 1.239 53 P CA -0.440 62.663 63.100 0.005 0.000 0.789 53 P CB 1.409 33.104 31.700 -0.008 0.000 0.933 54 L N 4.927 126.035 121.223 -0.192 0.000 2.455 54 L HA 0.126 4.466 4.340 0.001 0.000 0.272 54 L C -1.006 175.549 176.870 -0.526 0.000 1.174 54 L CA -1.306 53.232 54.840 -0.505 0.000 0.869 54 L CB 0.265 41.775 42.059 -0.914 0.000 1.130 54 L HN 0.314 nan 8.230 nan 0.000 0.474 55 P HA 0.045 nan 4.420 nan 0.000 0.256 55 P C -0.615 176.595 177.300 -0.150 0.000 1.384 55 P CA 0.279 63.221 63.100 -0.263 0.000 0.879 55 P CB -0.147 31.421 31.700 -0.219 0.000 1.403 56 F N -2.194 117.594 119.950 -0.270 0.000 2.650 56 F HA 0.808 5.336 4.527 0.001 0.000 0.320 56 F C -0.577 175.049 175.800 -0.289 0.000 1.091 56 F CA -2.237 55.589 58.000 -0.290 0.000 0.962 56 F CB 0.425 39.218 39.000 -0.345 0.000 1.363 56 F HN -0.217 nan 8.300 nan 0.000 0.482 57 A N 2.501 125.241 122.820 -0.134 0.000 2.524 57 A HA 0.027 4.348 4.320 0.001 0.000 0.250 57 A C 0.756 178.239 177.584 -0.169 0.000 1.078 57 A CA -0.234 51.676 52.037 -0.211 0.000 0.761 57 A CB -0.375 18.530 19.000 -0.158 0.000 1.012 57 A HN 1.063 nan 8.150 nan 0.000 0.500 58 W N 2.778 123.812 121.300 -0.443 0.000 2.342 58 W HA -0.180 4.481 4.660 0.001 0.000 0.297 58 W C 0.496 177.018 176.519 0.006 0.000 1.213 58 W CA 2.059 59.242 57.345 -0.270 0.000 1.251 58 W CB -0.152 29.108 29.460 -0.333 0.000 1.136 58 W HN 0.856 nan 8.180 nan 0.000 0.526 59 D N 1.196 121.612 120.400 0.028 0.000 2.220 59 D HA -0.264 4.377 4.640 0.001 0.000 0.198 59 D C 1.940 178.433 176.300 0.323 0.000 1.001 59 D CA 2.363 56.426 54.000 0.105 0.000 0.875 59 D CB -0.719 39.962 40.800 -0.197 0.000 0.921 59 D HN 0.523 nan 8.370 nan 0.000 0.454 60 I N -2.424 118.291 120.570 0.243 0.000 2.676 60 I HA -0.109 4.062 4.170 0.001 0.000 0.259 60 I C 1.922 178.259 176.117 0.366 0.000 1.194 60 I CA 0.869 62.474 61.300 0.507 0.000 1.473 60 I CB -0.241 38.023 38.000 0.440 0.000 1.096 60 I HN -0.097 nan 8.210 nan 0.000 0.443 61 L N 1.123 122.309 121.223 -0.061 0.000 2.354 61 L HA 0.034 4.374 4.340 0.001 0.000 0.212 61 L C 2.873 179.604 176.870 -0.232 0.000 1.091 61 L CA 0.853 55.465 54.840 -0.380 0.000 0.828 61 L CB -0.521 41.081 42.059 -0.762 0.000 0.973 61 L HN 0.386 nan 8.230 nan 0.000 0.461 62 S N 0.901 116.632 115.700 0.052 0.000 2.374 62 S HA -0.113 4.357 4.470 0.001 0.000 0.227 62 S C -0.761 174.020 174.600 0.303 0.000 1.037 62 S CA 1.057 59.499 58.200 0.404 0.000 1.024 62 S CB -1.811 61.754 63.200 0.609 0.000 0.861 62 S HN 0.249 nan 8.310 nan 0.000 0.456 63 P HA 0.195 nan 4.420 nan 0.000 0.255 63 P C 0.560 177.876 177.300 0.026 0.000 1.301 63 P CA 0.323 63.450 63.100 0.045 0.000 0.817 63 P CB 0.143 31.832 31.700 -0.018 0.000 1.259 64 Q N -1.546 118.217 119.800 -0.062 0.000 2.319 64 Q HA 0.213 4.554 4.340 0.001 0.000 0.209 64 Q C 0.445 176.411 176.000 -0.056 0.000 0.884 64 Q CA 0.262 56.066 55.803 0.001 0.000 0.938 64 Q CB 0.007 28.699 28.738 -0.077 0.000 1.098 64 Q HN 0.330 nan 8.270 nan 0.000 0.517 70 K N 0.792 121.160 120.400 -0.053 0.000 2.525 70 K HA 0.198 4.519 4.320 0.001 0.000 0.192 70 K C 1.488 178.013 176.600 -0.126 0.000 1.029 70 K CA 0.373 56.594 56.287 -0.109 0.000 1.029 70 K CB -0.085 32.252 32.500 -0.272 0.000 0.814 70 K HN 0.517 nan 8.250 nan 0.000 0.503 71 V N 0.174 120.040 119.914 -0.081 0.000 3.217 71 V HA -0.131 3.990 4.120 0.001 0.000 0.264 71 V C 0.809 176.695 176.094 -0.348 0.000 1.135 71 V CA 0.994 63.136 62.300 -0.264 0.000 1.142 71 V CB -0.393 31.181 31.823 -0.416 0.000 0.754 71 V HN 0.217 nan 8.190 nan 0.000 0.484 72 Y N -0.525 119.674 120.300 -0.169 0.000 2.471 72 Y HA 0.274 4.825 4.550 0.001 0.000 0.286 72 Y C 0.971 176.810 175.900 -0.102 0.000 1.188 72 Y CA -0.140 57.885 58.100 -0.125 0.000 1.286 72 Y CB 0.035 38.451 38.460 -0.074 0.000 1.072 72 Y HN 0.027 nan 8.280 nan 0.000 0.517 73 V N 1.953 121.878 119.914 0.017 0.000 2.508 73 V HA -0.017 4.103 4.120 0.001 0.000 0.281 73 V C 0.409 176.519 176.094 0.027 0.000 1.041 73 V CA -1.006 61.289 62.300 -0.009 0.000 1.016 73 V CB 0.917 32.706 31.823 -0.056 0.000 0.984 73 V HN 0.123 nan 8.190 nan 0.000 0.478 74 K N 4.248 124.640 120.400 -0.015 0.000 2.383 74 K HA 0.192 4.513 4.320 0.001 0.000 0.286 74 K C -0.736 175.827 176.600 -0.062 0.000 1.051 74 K CA -0.172 56.128 56.287 0.022 0.000 0.974 74 K CB 0.097 32.626 32.500 0.049 0.000 0.968 74 K HN 0.781 nan 8.250 nan 0.000 0.475 75 H N 3.972 123.033 119.070 -0.015 0.000 2.495 75 H HA 0.338 4.894 4.556 0.001 0.000 0.348 75 H C -1.992 173.324 175.328 -0.020 0.000 1.113 75 H CA -1.447 54.574 56.048 -0.045 0.000 1.195 75 H CB 1.377 31.079 29.762 -0.100 0.000 1.521 75 H HN 0.601 nan 8.280 nan 0.000 0.509 76 P HA 0.123 nan 4.420 nan 0.000 0.276 76 P C 0.371 177.700 177.300 0.049 0.000 1.252 76 P CA -0.408 62.722 63.100 0.051 0.000 0.802 76 P CB 1.169 32.885 31.700 0.026 0.000 1.035 77 A N 1.796 124.648 122.820 0.054 0.000 1.948 77 A HA -0.226 4.094 4.320 0.001 0.000 0.220 77 A C 1.552 179.154 177.584 0.030 0.000 1.177 77 A CA 2.225 54.288 52.037 0.043 0.000 0.636 77 A CB -1.261 17.765 19.000 0.045 0.000 0.815 77 A HN 0.709 nan 8.150 nan 0.000 0.449 78 D N -0.813 119.615 120.400 0.046 0.000 2.349 78 D HA 0.063 4.704 4.640 0.001 0.000 0.224 78 D C 0.394 176.702 176.300 0.014 0.000 1.029 78 D CA 0.194 54.231 54.000 0.062 0.000 0.879 78 D CB -0.305 40.580 40.800 0.142 0.000 0.906 78 D HN 0.467 nan 8.370 nan 0.000 0.528 79 I N 1.305 121.832 120.570 -0.071 0.000 2.390 79 I HA 0.241 4.411 4.170 0.001 0.000 0.283 79 I C -2.449 173.549 176.117 -0.199 0.000 1.016 79 I CA -2.370 58.806 61.300 -0.205 0.000 1.151 79 I CB 1.797 39.555 38.000 -0.403 0.000 1.293 79 I HN -0.421 nan 8.210 nan 0.000 0.458 80 P HA -0.081 nan 4.420 nan 0.000 0.260 80 P C -0.377 176.735 177.300 -0.313 0.000 1.185 80 P CA 0.116 63.111 63.100 -0.176 0.000 0.763 80 P CB 0.338 31.974 31.700 -0.105 0.000 0.776 81 D N 3.091 123.278 120.400 -0.356 0.000 2.608 81 D HA -0.032 4.609 4.640 0.001 0.000 0.224 81 D C 1.013 177.118 176.300 -0.324 0.000 1.123 81 D CA -0.277 53.368 54.000 -0.592 0.000 1.030 81 D CB -0.331 40.175 40.800 -0.489 0.000 1.093 81 D HN 0.331 nan 8.370 nan 0.000 0.497 82 Y N 3.138 123.201 120.300 -0.394 0.000 2.096 82 Y HA -0.327 4.223 4.550 0.001 0.000 0.278 82 Y C 1.792 177.498 175.900 -0.323 0.000 1.192 82 Y CA 1.990 59.916 58.100 -0.289 0.000 1.143 82 Y CB 0.207 38.514 38.460 -0.255 0.000 0.963 82 Y HN 0.188 nan 8.280 nan 0.000 0.505 83 K N -0.241 119.905 120.400 -0.423 0.000 2.097 83 K HA -0.142 4.179 4.320 0.001 0.000 0.205 83 K C 2.133 178.577 176.600 -0.259 0.000 1.050 83 K CA 1.590 57.486 56.287 -0.651 0.000 0.938 83 K CB -0.121 31.846 32.500 -0.888 0.000 0.718 83 K HN 0.304 nan 8.250 nan 0.000 0.442 84 K N 0.718 121.010 120.400 -0.180 0.000 2.116 84 K HA 0.006 4.327 4.320 0.001 0.000 0.203 84 K C 1.983 178.622 176.600 0.064 0.000 1.052 84 K CA 0.734 57.021 56.287 -0.000 0.000 0.952 84 K CB 0.024 32.452 32.500 -0.121 0.000 0.729 84 K HN 0.056 nan 8.250 nan 0.000 0.446 85 L N 1.293 122.473 121.223 -0.073 0.000 2.265 85 L HA -0.154 4.187 4.340 0.001 0.000 0.215 85 L C 2.438 179.246 176.870 -0.104 0.000 1.117 85 L CA 1.045 55.844 54.840 -0.068 0.000 0.782 85 L CB -0.473 41.527 42.059 -0.099 0.000 0.914 85 L HN 0.249 nan 8.230 nan 0.000 0.441 86 S N -0.697 114.873 115.700 -0.218 0.000 2.453 86 S HA -0.055 4.416 4.470 0.001 0.000 0.231 86 S C 0.712 175.142 174.600 -0.285 0.000 1.005 86 S CA 0.018 58.024 58.200 -0.323 0.000 0.949 86 S CB -0.458 62.444 63.200 -0.497 0.000 0.774 86 S HN 0.127 nan 8.310 nan 0.000 0.510 87 F N 2.936 122.894 119.950 0.015 0.000 2.410 87 F HA 0.349 4.877 4.527 0.001 0.000 0.334 87 F C -0.704 175.121 175.800 0.041 0.000 1.134 87 F CA -2.005 56.041 58.000 0.077 0.000 1.227 87 F CB 0.508 39.602 39.000 0.157 0.000 1.194 87 F HN -0.041 nan 8.300 nan 0.000 0.571 88 P HA -0.147 nan 4.420 nan 0.000 0.222 88 P C 0.730 178.143 177.300 0.189 0.000 1.147 88 P CA 1.322 64.590 63.100 0.281 0.000 0.790 88 P CB 0.273 32.065 31.700 0.152 0.000 0.780 89 E N 0.279 120.489 120.200 0.016 0.000 2.051 89 E HA 0.119 4.470 4.350 0.001 0.000 0.192 89 E C 1.471 177.953 176.600 -0.196 0.000 0.991 89 E CA 1.541 57.903 56.400 -0.063 0.000 0.799 89 E CB -0.857 28.794 29.700 -0.082 0.000 0.748 89 E HN 0.394 nan 8.360 nan 0.000 0.449 90 G N -0.870 107.599 108.800 -0.551 0.000 2.526 90 G HA2 0.011 3.971 3.960 0.001 0.000 0.250 90 G HA3 0.011 3.971 3.960 0.001 0.000 0.250 90 G C -0.713 173.932 174.900 -0.425 0.000 1.289 90 G CA -0.525 43.994 45.100 -0.970 0.000 0.947 90 G HN 0.411 nan 8.290 nan 0.000 0.517 91 F N -1.648 118.036 119.950 -0.444 0.000 2.662 91 F HA 0.909 5.436 4.527 0.001 0.000 0.312 91 F C -0.611 175.165 175.800 -0.039 0.000 1.113 91 F CA -1.400 56.479 58.000 -0.202 0.000 0.951 91 F CB 1.594 40.489 39.000 -0.175 0.000 1.344 91 F HN 0.575 nan 8.300 nan 0.000 0.462 92 K N 2.171 122.613 120.400 0.069 0.000 2.259 92 K HA 0.406 4.726 4.320 0.001 0.000 0.252 92 K C -1.670 175.056 176.600 0.210 0.000 0.936 92 K CA -0.764 55.495 56.287 -0.048 0.000 0.810 92 K CB 2.323 34.796 32.500 -0.046 0.000 1.143 92 K HN 0.823 nan 8.250 nan 0.000 0.427 93 W N 2.079 123.365 121.300 -0.023 0.000 2.915 93 W HA 0.545 5.206 4.660 0.001 0.000 0.337 93 W C -1.049 175.403 176.519 -0.113 0.000 1.102 93 W CA -0.648 56.698 57.345 0.001 0.000 1.224 93 W CB 0.947 30.490 29.460 0.139 0.000 1.416 93 W HN 0.521 nan 8.180 nan 0.000 0.503 94 E N 2.025 122.321 120.200 0.159 0.000 2.299 94 E HA 0.661 5.012 4.350 0.001 0.000 0.265 94 E C -1.236 175.425 176.600 0.102 0.000 0.911 94 E CA -1.212 55.198 56.400 0.017 0.000 0.789 94 E CB 3.523 33.182 29.700 -0.067 0.000 1.246 94 E HN 0.436 nan 8.360 nan 0.000 0.427 95 R N 0.775 121.285 120.500 0.017 0.000 2.629 95 R HA 0.459 4.800 4.340 0.001 0.000 0.266 95 R C -2.076 174.130 176.300 -0.157 0.000 1.051 95 R CA -0.503 55.567 56.100 -0.050 0.000 0.895 95 R CB 1.708 32.045 30.300 0.061 0.000 1.246 95 R HN 0.316 nan 8.270 nan 0.000 0.459 96 V N 4.320 124.112 119.914 -0.204 0.000 2.487 96 V HA 0.506 4.626 4.120 0.001 0.000 0.298 96 V C -0.293 175.617 176.094 -0.307 0.000 1.028 96 V CA -0.633 61.539 62.300 -0.214 0.000 0.860 96 V CB 1.758 33.489 31.823 -0.153 0.000 0.991 96 V HN 0.737 nan 8.190 nan 0.000 0.427 97 M N 4.893 124.299 119.600 -0.323 0.000 2.043 97 M HA 0.467 4.948 4.480 0.001 0.000 0.322 97 M C -0.603 175.553 176.300 -0.239 0.000 0.962 97 M CA -0.260 54.774 55.300 -0.444 0.000 0.927 97 M CB 1.173 33.452 32.600 -0.535 0.000 1.466 97 M HN 0.546 nan 8.290 nan 0.000 0.412 98 N N 3.809 122.371 118.700 -0.231 0.000 2.485 98 N HA 0.355 5.096 4.740 0.001 0.000 0.243 98 N C -1.291 174.150 175.510 -0.115 0.000 0.987 98 N CA -0.033 52.966 53.050 -0.085 0.000 0.940 98 N CB 0.806 39.260 38.487 -0.055 0.000 1.122 98 N HN 0.363 nan 8.380 nan 0.000 0.509 99 F N 0.863 120.791 119.950 -0.036 0.000 2.375 99 F HA 0.125 4.652 4.527 0.001 0.000 0.333 99 F C 2.118 177.911 175.800 -0.012 0.000 1.104 99 F CA -0.819 57.155 58.000 -0.042 0.000 1.149 99 F CB 0.983 40.029 39.000 0.076 0.000 1.190 99 F HN 0.472 nan 8.300 nan 0.000 0.533 100 E N -0.002 120.284 120.200 0.143 0.000 2.265 100 E HA -0.219 4.132 4.350 0.001 0.000 0.196 100 E C 0.513 177.235 176.600 0.203 0.000 0.996 100 E CA 1.557 58.047 56.400 0.150 0.000 0.832 100 E CB -0.385 29.392 29.700 0.128 0.000 0.756 100 E HN 0.684 nan 8.360 nan 0.000 0.491 101 D N -0.604 119.983 120.400 0.312 0.000 2.342 101 D HA 0.137 4.778 4.640 0.001 0.000 0.221 101 D C 1.257 177.637 176.300 0.133 0.000 1.101 101 D CA 0.376 54.517 54.000 0.235 0.000 0.837 101 D CB 0.615 41.586 40.800 0.285 0.000 0.938 101 D HN 0.353 nan 8.370 nan 0.000 0.508 102 G N -0.696 108.166 108.800 0.103 0.000 2.238 102 G HA2 -0.156 3.804 3.960 0.001 0.000 0.217 102 G HA3 -0.156 3.804 3.960 0.001 0.000 0.217 102 G C 0.713 175.543 174.900 -0.117 0.000 0.996 102 G CA -0.177 44.925 45.100 0.002 0.000 0.632 102 G HN 0.749 nan 8.290 nan 0.000 0.503 103 G N -0.158 108.518 108.800 -0.207 0.000 2.380 103 G HA2 0.555 4.516 3.960 0.001 0.000 0.242 103 G HA3 0.555 4.516 3.960 0.001 0.000 0.242 103 G C -0.233 174.446 174.900 -0.369 0.000 1.298 103 G CA 0.741 45.338 45.100 -0.838 0.000 0.878 103 G HN 1.144 nan 8.290 nan 0.000 0.542 104 V N 2.493 122.118 119.914 -0.482 0.000 2.709 104 V HA 0.533 4.654 4.120 0.001 0.000 0.308 104 V C -0.359 175.635 176.094 -0.166 0.000 1.062 104 V CA -0.693 61.518 62.300 -0.148 0.000 0.901 104 V CB 2.037 33.777 31.823 -0.139 0.000 1.003 104 V HN 0.597 nan 8.190 nan 0.000 0.425 105 V N 3.032 122.908 119.914 -0.064 0.000 2.709 105 V HA 0.735 4.856 4.120 0.001 0.000 0.308 105 V C -0.093 175.825 176.094 -0.293 0.000 1.062 105 V CA -0.453 61.709 62.300 -0.229 0.000 0.901 105 V CB 2.559 34.228 31.823 -0.257 0.000 1.003 105 V HN 1.038 nan 8.190 nan 0.000 0.425 106 T N 1.401 115.748 114.554 -0.345 0.000 2.841 106 T HA 0.856 5.206 4.350 0.001 0.000 0.283 106 T C -0.864 173.636 174.700 -0.332 0.000 1.000 106 T CA -0.702 61.232 62.100 -0.277 0.000 0.977 106 T CB 1.680 70.432 68.868 -0.194 0.000 0.979 106 T HN 0.389 nan 8.240 nan 0.000 0.446 107 V N 1.851 121.610 119.914 -0.258 0.000 2.735 107 V HA 0.830 4.950 4.120 0.001 0.000 0.310 107 V C 0.094 176.020 176.094 -0.281 0.000 1.061 107 V CA -0.785 61.372 62.300 -0.238 0.000 0.913 107 V CB 1.930 33.689 31.823 -0.107 0.000 1.005 107 V HN 1.129 nan 8.190 nan 0.000 0.428 108 T N 3.326 117.669 114.554 -0.351 0.000 2.921 108 T HA 0.541 4.891 4.350 0.001 0.000 0.297 108 T C -1.218 173.150 174.700 -0.553 0.000 1.013 108 T CA -0.336 61.526 62.100 -0.395 0.000 0.990 108 T CB 1.602 70.326 68.868 -0.240 0.000 1.023 108 T HN 0.788 nan 8.240 nan 0.000 0.447 109 Q N 2.852 122.204 119.800 -0.746 0.000 2.456 109 Q HA 0.430 4.771 4.340 0.001 0.000 0.284 109 Q C -2.031 173.642 176.000 -0.546 0.000 1.061 109 Q CA -0.586 54.737 55.803 -0.800 0.000 0.799 109 Q CB 2.589 30.364 28.738 -1.605 0.000 1.445 109 Q HN 0.817 nan 8.270 nan 0.000 0.411 110 D N -0.003 120.182 120.400 -0.358 0.000 2.629 110 D HA 0.457 5.098 4.640 0.001 0.000 0.250 110 D C -1.543 174.667 176.300 -0.150 0.000 1.126 110 D CA -0.104 53.757 54.000 -0.233 0.000 0.852 110 D CB 1.561 42.285 40.800 -0.126 0.000 1.335 110 D HN 0.280 nan 8.370 nan 0.000 0.518 111 S N 1.740 117.303 115.700 -0.227 0.000 2.530 111 S HA 0.651 5.121 4.470 0.001 0.000 0.322 111 S C -0.817 173.840 174.600 0.096 0.000 1.085 111 S CA -0.772 57.415 58.200 -0.022 0.000 1.096 111 S CB 1.152 64.084 63.200 -0.446 0.000 0.988 111 S HN 0.531 nan 8.310 nan 0.000 0.466 112 S N 2.470 118.347 115.700 0.295 0.000 2.704 112 S HA 0.833 5.303 4.470 0.001 0.000 0.296 112 S C -1.287 173.624 174.600 0.520 0.000 1.138 112 S CA -0.924 57.476 58.200 0.334 0.000 0.875 112 S CB 1.285 64.579 63.200 0.158 0.000 1.151 112 S HN 0.440 nan 8.310 nan 0.000 0.500 113 L N 1.102 122.587 121.223 0.436 0.000 2.342 113 L HA 0.551 4.892 4.340 0.001 0.000 0.276 113 L C -1.155 175.785 176.870 0.117 0.000 0.997 113 L CA -0.103 54.899 54.840 0.270 0.000 0.838 113 L CB 1.214 43.457 42.059 0.306 0.000 1.224 113 L HN 0.856 nan 8.230 nan 0.000 0.416 114 Q N 3.521 123.350 119.800 0.048 0.000 2.327 114 Q HA 0.346 4.687 4.340 0.001 0.000 0.270 114 Q C -0.826 175.163 176.000 -0.017 0.000 1.022 114 Q CA -0.617 55.200 55.803 0.024 0.000 0.773 114 Q CB 1.510 30.269 28.738 0.035 0.000 1.251 114 Q HN 0.672 nan 8.270 nan 0.000 0.457 115 D N 2.168 122.556 120.400 -0.020 0.000 2.697 115 D HA -0.209 4.431 4.640 0.001 0.000 0.235 115 D C 0.801 177.060 176.300 -0.068 0.000 1.167 115 D CA 1.791 55.772 54.000 -0.033 0.000 0.656 115 D CB -0.784 40.005 40.800 -0.018 0.000 1.025 115 D HN 1.045 nan 8.370 nan 0.000 0.419 116 G N -0.946 107.788 108.800 -0.110 0.000 2.189 116 G HA2 -0.348 3.613 3.960 0.001 0.000 0.267 116 G HA3 -0.348 3.613 3.960 0.001 0.000 0.267 116 G C 0.508 175.239 174.900 -0.282 0.000 0.975 116 G CA 0.263 45.253 45.100 -0.183 0.000 0.644 116 G HN 0.892 nan 8.290 nan 0.000 0.537 117 C N 0.465 119.622 119.300 -0.239 0.000 2.408 117 C HA 0.760 5.220 4.460 0.001 0.000 0.321 117 C C 0.545 175.415 174.990 -0.199 0.000 1.245 117 C CA -1.507 57.371 59.018 -0.233 0.000 1.523 117 C CB -0.080 27.603 27.740 -0.095 0.000 2.178 117 C HN 0.298 nan 8.230 nan 0.000 0.488 118 F N 5.884 125.764 119.950 -0.115 0.000 2.484 118 F HA 0.458 4.986 4.527 0.001 0.000 0.360 118 F C 0.730 176.385 175.800 -0.241 0.000 1.101 118 F CA -0.288 57.591 58.000 -0.201 0.000 1.251 118 F CB 0.572 39.360 39.000 -0.354 0.000 1.132 118 F HN 0.255 nan 8.300 nan 0.000 0.570 119 I N 4.547 125.155 120.570 0.063 0.000 2.389 119 I HA 0.222 4.393 4.170 0.001 0.000 0.288 119 I C -0.926 175.275 176.117 0.140 0.000 0.999 119 I CA -1.023 60.305 61.300 0.047 0.000 1.129 119 I CB 1.033 39.091 38.000 0.097 0.000 1.288 119 I HN 0.379 nan 8.210 nan 0.000 0.444 120 Y N 4.667 125.075 120.300 0.180 0.000 2.335 120 Y HA 0.463 5.013 4.550 0.001 0.000 0.338 120 Y C 0.383 176.339 175.900 0.093 0.000 0.977 120 Y CA -1.401 56.765 58.100 0.110 0.000 1.114 120 Y CB 1.563 40.116 38.460 0.156 0.000 1.182 120 Y HN 0.406 nan 8.280 nan 0.000 0.463 121 K N 3.442 123.940 120.400 0.164 0.000 2.450 121 K HA 0.709 5.029 4.320 0.001 0.000 0.257 121 K C -1.759 174.821 176.600 -0.033 0.000 0.953 121 K CA -0.493 55.837 56.287 0.073 0.000 0.844 121 K CB 0.983 33.498 32.500 0.026 0.000 1.103 121 K HN 0.506 nan 8.250 nan 0.000 0.429 122 V N 3.636 123.551 119.914 0.001 0.000 2.555 122 V HA 0.466 4.587 4.120 0.001 0.000 0.302 122 V C -0.568 175.493 176.094 -0.054 0.000 1.038 122 V CA -0.968 61.278 62.300 -0.090 0.000 0.887 122 V CB 1.691 33.496 31.823 -0.031 0.000 0.991 122 V HN 0.681 nan 8.190 nan 0.000 0.434 123 K N 3.544 123.882 120.400 -0.103 0.000 2.376 123 K HA 0.604 4.924 4.320 0.001 0.000 0.257 123 K C -1.651 174.949 176.600 -0.000 0.000 0.939 123 K CA -0.392 55.861 56.287 -0.058 0.000 0.809 123 K CB 2.451 34.897 32.500 -0.090 0.000 1.121 123 K HN 0.637 nan 8.250 nan 0.000 0.425 124 F N 4.215 124.078 119.950 -0.146 0.000 2.529 124 F HA 0.538 5.065 4.527 0.001 0.000 0.320 124 F C -1.051 174.693 175.800 -0.093 0.000 1.118 124 F CA -0.813 57.127 58.000 -0.099 0.000 0.915 124 F CB 1.010 39.990 39.000 -0.033 0.000 1.161 124 F HN 0.350 nan 8.300 nan 0.000 0.445 125 I N 5.396 125.869 120.570 -0.161 0.000 2.468 125 I HA 0.400 4.571 4.170 0.001 0.000 0.284 125 I C -0.197 175.811 176.117 -0.182 0.000 1.038 125 I CA -0.642 60.610 61.300 -0.081 0.000 1.083 125 I CB 1.778 39.722 38.000 -0.093 0.000 1.223 125 I HN 0.740 nan 8.210 nan 0.000 0.443 126 G N 6.057 114.878 108.800 0.036 0.000 2.368 126 G HA2 0.666 4.627 3.960 0.001 0.000 0.320 126 G HA3 0.666 4.627 3.960 0.001 0.000 0.320 126 G C -0.631 174.327 174.900 0.098 0.000 1.158 126 G CA -0.438 44.736 45.100 0.124 0.000 0.912 126 G HN 0.455 nan 8.290 nan 0.000 0.456 127 V N 0.431 120.273 119.914 -0.120 0.000 3.141 127 V HA 0.740 4.861 4.120 0.001 0.000 0.312 127 V C 0.568 176.422 176.094 -0.399 0.000 1.157 127 V CA -1.098 61.108 62.300 -0.157 0.000 1.041 127 V CB 1.751 33.501 31.823 -0.122 0.000 1.071 127 V HN 0.753 nan 8.190 nan 0.000 0.441 128 N N -0.424 118.139 118.700 -0.228 0.000 2.714 128 N HA -0.209 4.531 4.740 0.001 0.000 0.250 128 N C -0.774 174.570 175.510 -0.278 0.000 1.117 128 N CA 1.050 53.963 53.050 -0.228 0.000 0.719 128 N CB -1.519 36.837 38.487 -0.219 0.000 1.081 128 N HN 0.745 nan 8.380 nan 0.000 0.557 129 F N 0.693 120.594 119.950 -0.082 0.000 2.438 129 F HA 0.339 4.866 4.527 0.001 0.000 0.356 129 F C -1.328 174.436 175.800 -0.061 0.000 1.099 129 F CA -1.732 56.208 58.000 -0.099 0.000 1.185 129 F CB 0.736 39.641 39.000 -0.158 0.000 1.115 129 F HN -0.067 nan 8.300 nan 0.000 0.526 130 P HA -0.004 nan 4.420 nan 0.000 0.267 130 P C 0.530 177.861 177.300 0.050 0.000 1.205 130 P CA 0.115 63.254 63.100 0.066 0.000 0.765 130 P CB 0.947 32.675 31.700 0.047 0.000 0.828 131 S N 1.769 117.489 115.700 0.034 0.000 2.400 131 S HA -0.196 4.274 4.470 0.001 0.000 0.232 131 S C 1.176 175.773 174.600 -0.005 0.000 1.025 131 S CA 1.564 59.775 58.200 0.018 0.000 0.993 131 S CB -0.705 62.507 63.200 0.018 0.000 0.808 131 S HN 0.576 nan 8.310 nan 0.000 0.478 132 D N 1.127 121.522 120.400 -0.009 0.000 2.340 132 D HA 0.242 4.883 4.640 0.001 0.000 0.217 132 D C 0.876 177.147 176.300 -0.048 0.000 1.081 132 D CA 0.114 54.099 54.000 -0.025 0.000 0.842 132 D CB -0.582 40.209 40.800 -0.016 0.000 0.934 132 D HN 0.443 nan 8.370 nan 0.000 0.511 133 G N 1.700 110.468 108.800 -0.054 0.000 2.599 133 G HA2 0.278 4.239 3.960 0.001 0.000 0.264 133 G HA3 0.278 4.239 3.960 0.001 0.000 0.264 133 G C -1.302 173.481 174.900 -0.194 0.000 1.200 133 G CA -1.035 43.998 45.100 -0.111 0.000 0.896 133 G HN -0.123 nan 8.290 nan 0.000 0.536 134 P HA -0.115 nan 4.420 nan 0.000 0.219 134 P C 1.841 178.953 177.300 -0.313 0.000 1.146 134 P CA 0.720 63.592 63.100 -0.381 0.000 0.808 134 P CB 0.161 31.476 31.700 -0.643 0.000 0.779 135 V N -0.185 119.531 119.914 -0.329 0.000 2.302 135 V HA -0.159 3.962 4.120 0.001 0.000 0.243 135 V C 2.626 178.591 176.094 -0.216 0.000 1.036 135 V CA 1.650 63.766 62.300 -0.306 0.000 1.020 135 V CB -1.029 30.426 31.823 -0.613 0.000 0.657 135 V HN 0.008 nan 8.190 nan 0.000 0.453 136 M N -0.535 118.959 119.600 -0.176 0.000 2.394 136 M HA -0.020 4.460 4.480 0.001 0.000 0.264 136 M C 1.759 178.009 176.300 -0.084 0.000 1.073 136 M CA 1.216 56.463 55.300 -0.088 0.000 1.111 136 M CB -0.906 31.667 32.600 -0.044 0.000 1.401 136 M HN 0.322 nan 8.290 nan 0.000 0.448 137 Q N 0.515 120.251 119.800 -0.106 0.000 2.280 137 Q HA 0.137 4.477 4.340 0.001 0.000 0.201 137 Q C -0.146 175.787 176.000 -0.112 0.000 0.890 137 Q CA -0.005 55.741 55.803 -0.096 0.000 0.947 137 Q CB 0.231 28.918 28.738 -0.086 0.000 1.081 137 Q HN 0.456 nan 8.270 nan 0.000 0.502 138 K N 0.628 120.943 120.400 -0.142 0.000 3.257 138 K HA -0.213 4.108 4.320 0.001 0.000 0.270 138 K C 0.220 176.734 176.600 -0.143 0.000 0.984 138 K CA 0.488 56.675 56.287 -0.166 0.000 0.739 138 K CB -0.988 31.407 32.500 -0.175 0.000 1.351 138 K HN 0.093 nan 8.250 nan 0.000 0.463 139 K N 0.429 120.742 120.400 -0.145 0.000 2.387 139 K HA 0.001 4.321 4.320 0.001 0.000 0.198 139 K C 0.621 177.150 176.600 -0.118 0.000 1.022 139 K CA 0.473 56.687 56.287 -0.122 0.000 1.128 139 K CB 0.631 33.056 32.500 -0.126 0.000 0.853 139 K HN 0.481 nan 8.250 nan 0.000 0.523 140 T N -1.957 112.517 114.554 -0.134 0.000 2.922 140 T HA 0.403 4.754 4.350 0.001 0.000 0.285 140 T C 0.348 174.985 174.700 -0.106 0.000 1.005 140 T CA -0.717 61.310 62.100 -0.122 0.000 1.061 140 T CB 1.507 70.288 68.868 -0.145 0.000 1.007 140 T HN -0.012 nan 8.240 nan 0.000 0.502 141 M N 1.948 121.500 119.600 -0.081 0.000 3.114 141 M HA 0.422 4.902 4.480 0.001 0.000 0.386 141 M C 0.381 176.680 176.300 -0.003 0.000 1.417 141 M CA 0.196 55.478 55.300 -0.029 0.000 0.785 141 M CB -0.056 32.536 32.600 -0.013 0.000 1.413 141 M HN 1.347 nan 8.290 nan 0.000 0.498 142 G N 0.217 108.986 108.800 -0.052 0.000 2.707 142 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 142 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 142 G C -1.338 173.533 174.900 -0.047 0.000 1.315 142 G CA -1.044 44.056 45.100 0.000 0.000 0.832 142 G HN 0.464 nan 8.290 nan 0.000 0.573 143 W N 0.520 121.906 121.300 0.142 0.000 2.303 143 W HA 0.617 5.277 4.660 0.001 0.000 0.334 143 W C 0.864 177.439 176.519 0.094 0.000 1.197 143 W CA -0.546 56.866 57.345 0.112 0.000 1.262 143 W CB 0.773 30.275 29.460 0.071 0.000 1.153 143 W HN 0.517 nan 8.180 nan 0.000 0.596 144 E N 0.897 121.317 120.200 0.367 0.000 2.318 144 E HA 0.411 4.762 4.350 0.001 0.000 0.265 144 E C -0.132 176.564 176.600 0.159 0.000 1.069 144 E CA -0.412 56.120 56.400 0.220 0.000 0.893 144 E CB 1.136 30.933 29.700 0.162 0.000 1.076 144 E HN 0.477 nan 8.360 nan 0.000 0.414 145 A N 1.540 124.416 122.820 0.093 0.000 2.462 145 A HA 0.266 4.587 4.320 0.001 0.000 0.243 145 A C 0.386 177.959 177.584 -0.019 0.000 1.076 145 A CA 0.079 52.137 52.037 0.035 0.000 0.773 145 A CB 0.073 19.091 19.000 0.031 0.000 1.010 145 A HN 0.550 nan 8.150 nan 0.000 0.493 146 S N 0.745 116.397 115.700 -0.079 0.000 2.715 146 S HA 0.850 5.321 4.470 0.001 0.000 0.307 146 S C -0.451 174.079 174.600 -0.116 0.000 1.119 146 S CA -0.501 57.626 58.200 -0.123 0.000 0.937 146 S CB 1.850 64.908 63.200 -0.237 0.000 1.150 146 S HN 0.738 nan 8.310 nan 0.000 0.521 147 T N 1.251 115.742 114.554 -0.105 0.000 2.985 147 T HA 0.394 4.745 4.350 0.001 0.000 0.315 147 T C -0.998 173.678 174.700 -0.041 0.000 1.001 147 T CA -0.458 61.606 62.100 -0.059 0.000 1.016 147 T CB 1.076 69.918 68.868 -0.043 0.000 0.993 147 T HN 0.737 nan 8.240 nan 0.000 0.454 148 E N 2.489 122.633 120.200 -0.094 0.000 2.301 148 E HA 0.327 4.677 4.350 0.001 0.000 0.275 148 E C -0.160 176.307 176.600 -0.221 0.000 1.030 148 E CA -0.862 55.438 56.400 -0.166 0.000 0.852 148 E CB 0.744 30.307 29.700 -0.228 0.000 1.060 148 E HN 0.255 nan 8.360 nan 0.000 0.401 149 R N 5.039 125.351 120.500 -0.315 0.000 2.265 149 R HA 0.291 4.632 4.340 0.001 0.000 0.328 149 R C -1.525 174.440 176.300 -0.558 0.000 0.969 149 R CA -0.571 55.144 56.100 -0.641 0.000 0.832 149 R CB -0.043 30.017 30.300 -0.400 0.000 1.139 149 R HN 0.442 nan 8.270 nan 0.000 0.457 150 L N 5.702 126.453 121.223 -0.787 0.000 2.322 150 L HA 0.645 4.985 4.340 0.001 0.000 0.269 150 L C -0.697 175.902 176.870 -0.452 0.000 1.012 150 L CA -0.841 53.630 54.840 -0.616 0.000 0.815 150 L CB 1.366 42.965 42.059 -0.766 0.000 1.295 150 L HN 0.606 nan 8.230 nan 0.000 0.438 151 Y N -0.544 119.578 120.300 -0.297 0.000 2.662 151 Y HA 0.700 5.250 4.550 0.001 0.000 0.334 151 Y C -3.147 172.707 175.900 -0.077 0.000 1.185 151 Y CA -2.360 55.658 58.100 -0.137 0.000 1.074 151 Y CB 0.948 39.359 38.460 -0.081 0.000 1.330 151 Y HN 0.331 nan 8.280 nan 0.000 0.458 152 P HA 0.507 nan 4.420 nan 0.000 0.284 152 P C -1.223 176.098 177.300 0.035 0.000 1.253 152 P CA -0.242 62.807 63.100 -0.084 0.000 0.800 152 P CB 2.112 33.789 31.700 -0.039 0.000 0.961 153 R N 2.177 122.652 120.500 -0.041 0.000 2.563 153 R HA 0.289 4.630 4.340 0.001 0.000 0.262 153 R C -0.799 175.499 176.300 -0.004 0.000 1.128 153 R CA -0.127 56.002 56.100 0.049 0.000 0.969 153 R CB 0.044 30.447 30.300 0.173 0.000 1.251 153 R HN 0.458 nan 8.270 nan 0.000 0.442 154 D N 3.068 123.477 120.400 0.016 0.000 2.837 154 D HA -0.152 4.488 4.640 0.001 0.000 0.230 154 D C 0.749 177.049 176.300 -0.000 0.000 1.152 154 D CA 2.884 56.888 54.000 0.007 0.000 0.736 154 D CB -1.003 39.801 40.800 0.007 0.000 1.084 154 D HN 1.223 nan 8.370 nan 0.000 0.429 155 G N -2.367 106.429 108.800 -0.007 0.000 2.184 155 G HA2 -0.170 3.791 3.960 0.001 0.000 0.264 155 G HA3 -0.170 3.791 3.960 0.001 0.000 0.264 155 G C 0.541 175.434 174.900 -0.012 0.000 0.975 155 G CA 1.113 46.212 45.100 -0.001 0.000 0.642 155 G HN 1.520 nan 8.290 nan 0.000 0.536 156 V N -3.047 116.830 119.914 -0.062 0.000 3.164 156 V HA 0.930 5.051 4.120 0.001 0.000 0.313 156 V C 0.025 175.947 176.094 -0.287 0.000 1.188 156 V CA -1.369 60.866 62.300 -0.109 0.000 1.058 156 V CB 1.996 33.825 31.823 0.010 0.000 1.110 156 V HN 0.821 nan 8.190 nan 0.000 0.453 157 L N 1.610 122.610 121.223 -0.372 0.000 2.295 157 L HA 0.681 5.022 4.340 0.001 0.000 0.285 157 L C -0.157 176.597 176.870 -0.194 0.000 1.035 157 L CA 0.114 54.738 54.840 -0.360 0.000 0.806 157 L CB 0.905 42.697 42.059 -0.446 0.000 1.214 157 L HN 0.851 nan 8.230 nan 0.000 0.426 158 K N 3.172 123.310 120.400 -0.438 0.000 2.385 158 K HA 0.883 5.203 4.320 0.001 0.000 0.248 158 K C -0.888 175.372 176.600 -0.567 0.000 0.955 158 K CA -0.998 54.978 56.287 -0.519 0.000 0.816 158 K CB 2.234 34.349 32.500 -0.641 0.000 1.250 158 K HN 0.791 nan 8.250 nan 0.000 0.434 159 G N 1.351 109.958 108.800 -0.321 0.000 2.746 159 G HA2 0.493 4.453 3.960 0.001 0.000 0.297 159 G HA3 0.493 4.453 3.960 0.001 0.000 0.297 159 G C -1.629 173.192 174.900 -0.132 0.000 1.426 159 G CA -0.476 44.498 45.100 -0.211 0.000 0.989 159 G HN 0.406 nan 8.290 nan 0.000 0.520 160 E N -0.028 120.106 120.200 -0.110 0.000 2.266 160 E HA 0.711 5.062 4.350 0.001 0.000 0.268 160 E C -0.493 176.002 176.600 -0.176 0.000 0.879 160 E CA -0.554 55.775 56.400 -0.119 0.000 0.762 160 E CB 2.754 32.388 29.700 -0.110 0.000 1.199 160 E HN 0.541 nan 8.360 nan 0.000 0.422 161 I N 0.495 120.949 120.570 -0.193 0.000 2.686 161 I HA 0.379 4.549 4.170 0.001 0.000 0.295 161 I C -0.756 175.205 176.117 -0.260 0.000 1.114 161 I CA -0.909 60.248 61.300 -0.238 0.000 1.038 161 I CB 2.015 39.818 38.000 -0.329 0.000 1.238 161 I HN 0.474 nan 8.210 nan 0.000 0.420 162 H N 4.608 123.624 119.070 -0.090 0.000 2.746 162 H HA 0.368 4.925 4.556 0.001 0.000 0.269 162 H C -0.663 174.605 175.328 -0.100 0.000 1.248 162 H CA -0.401 55.608 56.048 -0.065 0.000 1.258 162 H CB 0.773 30.511 29.762 -0.040 0.000 1.441 162 H HN 0.358 nan 8.280 nan 0.000 0.508 163 K N 1.599 121.987 120.400 -0.020 0.000 2.106 163 K HA 0.820 5.141 4.320 0.001 0.000 0.246 163 K C -0.738 175.962 176.600 0.166 0.000 0.987 163 K CA -0.949 55.319 56.287 -0.032 0.000 0.904 163 K CB 1.735 34.009 32.500 -0.378 0.000 1.071 163 K HN 0.499 nan 8.250 nan 0.000 0.453 164 A N 1.722 124.722 122.820 0.300 0.000 2.517 164 A HA 0.475 4.796 4.320 0.001 0.000 0.297 164 A C -1.468 176.304 177.584 0.313 0.000 1.050 164 A CA -0.730 51.471 52.037 0.273 0.000 0.694 164 A CB 0.831 19.908 19.000 0.129 0.000 1.277 164 A HN 0.579 nan 8.150 nan 0.000 0.400 165 L N 2.193 123.491 121.223 0.125 0.000 2.289 165 L HA 0.386 4.726 4.340 0.001 0.000 0.285 165 L C 0.226 177.152 176.870 0.093 0.000 1.049 165 L CA -0.507 54.282 54.840 -0.085 0.000 0.804 165 L CB 1.602 43.548 42.059 -0.188 0.000 1.195 165 L HN 0.707 nan 8.230 nan 0.000 0.428 166 K N 4.177 124.597 120.400 0.032 0.000 2.322 166 K HA 0.380 4.701 4.320 0.001 0.000 0.283 166 K C -0.743 175.810 176.600 -0.079 0.000 1.042 166 K CA -0.254 56.002 56.287 -0.052 0.000 0.958 166 K CB 0.828 33.318 32.500 -0.018 0.000 0.984 166 K HN 0.426 nan 8.250 nan 0.000 0.473 167 L N 3.637 124.788 121.223 -0.119 0.000 2.334 167 L HA 0.173 4.513 4.340 0.001 0.000 0.277 167 L C 1.415 178.238 176.870 -0.079 0.000 1.075 167 L CA -0.320 54.470 54.840 -0.084 0.000 0.804 167 L CB 1.035 43.052 42.059 -0.071 0.000 1.174 167 L HN 0.604 nan 8.230 nan 0.000 0.438 168 K N 0.640 121.002 120.400 -0.063 0.000 2.152 168 K HA -0.135 4.186 4.320 0.001 0.000 0.206 168 K C 0.246 176.822 176.600 -0.040 0.000 1.048 168 K CA 1.233 57.493 56.287 -0.045 0.000 0.933 168 K CB 0.095 32.571 32.500 -0.040 0.000 0.721 168 K HN 0.577 nan 8.250 nan 0.000 0.447 169 D N -0.088 120.285 120.400 -0.045 0.000 2.427 169 D HA 0.152 4.793 4.640 0.001 0.000 0.224 169 D C 0.212 176.488 176.300 -0.039 0.000 1.157 169 D CA 0.307 54.286 54.000 -0.036 0.000 0.828 169 D CB 0.572 41.353 40.800 -0.031 0.000 0.974 169 D HN 0.301 nan 8.370 nan 0.000 0.498 170 G N -0.289 108.476 108.800 -0.059 0.000 2.690 170 G HA2 0.374 4.334 3.960 0.001 0.000 0.686 170 G HA3 0.374 4.334 3.960 0.001 0.000 0.686 170 G C 0.292 175.132 174.900 -0.099 0.000 1.277 170 G CA -0.460 44.594 45.100 -0.075 0.000 0.799 170 G HN 0.746 nan 8.290 nan 0.000 0.613 171 G N 0.157 108.865 108.800 -0.154 0.000 2.728 171 G HA2 0.373 4.333 3.960 0.001 0.000 0.294 171 G HA3 0.373 4.333 3.960 0.001 0.000 0.294 171 G C -0.494 174.195 174.900 -0.351 0.000 1.342 171 G CA 0.678 45.697 45.100 -0.136 0.000 0.866 171 G HN 2.134 nan 8.290 nan 0.000 0.534 172 H N -1.744 117.375 119.070 0.082 0.000 2.821 172 H HA 0.636 5.192 4.556 0.001 0.000 0.373 172 H C -1.077 174.366 175.328 0.192 0.000 1.165 172 H CA -0.442 55.674 56.048 0.114 0.000 1.154 172 H CB 1.932 31.748 29.762 0.091 0.000 1.765 172 H HN 0.739 nan 8.280 nan 0.000 0.549 173 Y N 2.594 122.999 120.300 0.175 0.000 2.345 173 Y HA 0.399 4.950 4.550 0.001 0.000 0.331 173 Y C -1.562 174.457 175.900 0.199 0.000 0.959 173 Y CA -1.217 56.977 58.100 0.157 0.000 1.204 173 Y CB 0.383 38.912 38.460 0.115 0.000 1.135 173 Y HN 0.488 nan 8.280 nan 0.000 0.477 174 L N 6.859 128.061 121.223 -0.036 0.000 2.326 174 L HA 0.677 5.017 4.340 0.001 0.000 0.278 174 L C -0.738 176.007 176.870 -0.208 0.000 1.092 174 L CA -0.983 53.817 54.840 -0.067 0.000 0.810 174 L CB 0.959 43.029 42.059 0.018 0.000 1.153 174 L HN 0.365 nan 8.230 nan 0.000 0.439 175 V N 1.682 121.543 119.914 -0.089 0.000 2.623 175 V HA 0.309 4.430 4.120 0.001 0.000 0.304 175 V C -0.424 175.688 176.094 0.029 0.000 1.054 175 V CA -0.699 61.493 62.300 -0.180 0.000 0.882 175 V CB 1.853 33.573 31.823 -0.170 0.000 1.002 175 V HN 0.774 nan 8.190 nan 0.000 0.424 176 E N 3.382 123.572 120.200 -0.017 0.000 2.174 176 E HA 0.510 4.860 4.350 0.001 0.000 0.282 176 E C -1.690 174.947 176.600 0.061 0.000 0.992 176 E CA -0.543 55.879 56.400 0.037 0.000 0.803 176 E CB 0.957 30.659 29.700 0.003 0.000 1.090 176 E HN 0.486 nan 8.360 nan 0.000 0.396 177 F N 3.238 123.044 119.950 -0.240 0.000 2.421 177 F HA 0.390 4.918 4.527 0.001 0.000 0.337 177 F C 0.229 175.899 175.800 -0.216 0.000 1.105 177 F CA -0.665 57.194 58.000 -0.236 0.000 1.049 177 F CB 1.461 40.302 39.000 -0.264 0.000 1.139 177 F HN 0.264 nan 8.300 nan 0.000 0.479 178 K N 2.515 122.866 120.400 -0.082 0.000 2.579 178 K HA 0.519 4.839 4.320 0.001 0.000 0.250 178 K C -1.103 175.406 176.600 -0.152 0.000 0.952 178 K CA -0.465 55.759 56.287 -0.104 0.000 0.857 178 K CB 1.839 34.278 32.500 -0.101 0.000 1.123 178 K HN 0.520 nan 8.250 nan 0.000 0.433 179 S N 2.498 118.077 115.700 -0.202 0.000 2.532 179 S HA 0.610 5.081 4.470 0.001 0.000 0.301 179 S C -0.576 173.730 174.600 -0.490 0.000 1.083 179 S CA -0.773 57.212 58.200 -0.359 0.000 1.025 179 S CB 1.080 63.978 63.200 -0.504 0.000 1.056 179 S HN 0.357 nan 8.310 nan 0.000 0.494 180 I N 2.226 122.498 120.570 -0.496 0.000 2.466 180 I HA 0.384 4.554 4.170 0.001 0.000 0.289 180 I C -1.500 174.409 176.117 -0.348 0.000 1.026 180 I CA -0.445 60.634 61.300 -0.368 0.000 1.078 180 I CB 1.110 39.019 38.000 -0.151 0.000 1.249 180 I HN 0.548 nan 8.210 nan 0.000 0.429 181 Y N 6.102 126.455 120.300 0.088 0.000 2.334 181 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 181 Y C -0.289 175.796 175.900 0.309 0.000 0.960 181 Y CA -0.825 57.425 58.100 0.249 0.000 1.164 181 Y CB 1.444 39.990 38.460 0.144 0.000 1.155 181 Y HN 0.384 nan 8.280 nan 0.000 0.478 182 M N 3.461 123.334 119.600 0.454 0.000 2.085 182 M HA 0.626 5.107 4.480 0.001 0.000 0.309 182 M C -0.266 176.188 176.300 0.257 0.000 0.947 182 M CA -0.593 54.908 55.300 0.334 0.000 0.918 182 M CB 1.699 34.402 32.600 0.171 0.000 1.504 182 M HN 0.727 nan 8.290 nan 0.000 0.420 183 A N 2.830 125.735 122.820 0.141 0.000 2.407 183 A HA 0.318 4.639 4.320 0.001 0.000 0.248 183 A C 0.658 178.216 177.584 -0.044 0.000 1.082 183 A CA -0.330 51.632 52.037 -0.125 0.000 0.785 183 A CB 0.428 19.133 19.000 -0.490 0.000 1.020 183 A HN 0.963 nan 8.150 nan 0.000 0.489 184 K N 0.191 120.541 120.400 -0.083 0.000 2.432 184 K HA -0.021 4.300 4.320 0.001 0.000 0.196 184 K C 0.102 176.669 176.600 -0.055 0.000 1.038 184 K CA 1.135 57.386 56.287 -0.061 0.000 0.986 184 K CB -0.096 32.358 32.500 -0.078 0.000 0.782 184 K HN 0.747 nan 8.250 nan 0.000 0.485 185 K N 0.658 121.013 120.400 -0.076 0.000 2.464 185 K HA 0.317 4.638 4.320 0.001 0.000 0.253 185 K C -2.982 173.589 176.600 -0.047 0.000 0.933 185 K CA -2.052 54.203 56.287 -0.053 0.000 0.801 185 K CB 1.637 34.103 32.500 -0.057 0.000 1.271 185 K HN -0.308 nan 8.250 nan 0.000 0.430 186 P HA -0.025 nan 4.420 nan 0.000 0.263 186 P C -0.102 177.207 177.300 0.016 0.000 1.247 186 P CA -0.265 62.849 63.100 0.023 0.000 0.876 186 P CB 0.426 32.142 31.700 0.028 0.000 0.928 187 V N 1.039 120.967 119.914 0.024 0.000 3.177 187 V HA 0.500 4.620 4.120 0.001 0.000 0.319 187 V C 0.231 176.396 176.094 0.118 0.000 1.125 187 V CA -1.480 60.830 62.300 0.017 0.000 1.029 187 V CB 1.099 32.865 31.823 -0.096 0.000 1.119 187 V HN 0.268 nan 8.190 nan 0.000 0.452 188 Q N 0.825 120.674 119.800 0.081 0.000 2.255 188 Q HA 0.354 4.695 4.340 0.001 0.000 0.280 188 Q C -0.925 175.156 176.000 0.135 0.000 1.068 188 Q CA 0.527 56.378 55.803 0.080 0.000 0.911 188 Q CB 0.240 28.994 28.738 0.027 0.000 1.157 188 Q HN 0.733 nan 8.270 nan 0.000 0.380 189 L N 7.731 128.985 121.223 0.052 0.000 2.312 189 L HA 0.546 4.886 4.340 0.001 0.000 0.281 189 L C -1.763 175.062 176.870 -0.075 0.000 1.070 189 L CA -1.990 52.803 54.840 -0.078 0.000 0.805 189 L CB 1.205 43.177 42.059 -0.145 0.000 1.174 189 L HN 0.747 nan 8.230 nan 0.000 0.434 190 P HA 0.252 nan 4.420 nan 0.000 0.282 190 P C -0.298 176.998 177.300 -0.007 0.000 1.287 190 P CA -0.365 62.675 63.100 -0.100 0.000 0.792 190 P CB 1.041 32.594 31.700 -0.244 0.000 1.163 191 G N -1.299 107.533 108.800 0.053 0.000 2.695 191 G HA2 0.214 4.174 3.960 0.001 0.000 0.213 191 G HA3 0.214 4.174 3.960 0.001 0.000 0.213 191 G C -1.109 173.954 174.900 0.272 0.000 1.406 191 G CA -0.532 44.660 45.100 0.153 0.000 1.049 191 G HN 0.459 nan 8.290 nan 0.000 0.573 192 Y N 1.179 121.582 120.300 0.171 0.000 2.496 192 Y HA 0.439 4.990 4.550 0.001 0.000 0.334 192 Y C 0.000 176.054 175.900 0.256 0.000 1.080 192 Y CA 0.197 58.396 58.100 0.165 0.000 1.355 192 Y CB -0.112 38.413 38.460 0.109 0.000 1.193 192 Y HN 0.507 nan 8.280 nan 0.000 0.523 193 Y N 2.909 123.069 120.300 -0.233 0.000 2.764 193 Y HA 0.646 5.196 4.550 0.001 0.000 0.331 193 Y C -2.350 173.293 175.900 -0.429 0.000 1.280 193 Y CA -1.900 56.123 58.100 -0.128 0.000 1.065 193 Y CB 1.099 39.521 38.460 -0.063 0.000 1.319 193 Y HN 0.352 nan 8.280 nan 0.000 0.453 194 Y N 0.370 120.539 120.300 -0.218 0.000 2.536 194 Y HA 0.718 5.269 4.550 0.001 0.000 0.347 194 Y C -0.936 174.760 175.900 -0.341 0.000 1.000 194 Y CA -1.320 56.584 58.100 -0.328 0.000 1.051 194 Y CB 2.495 40.876 38.460 -0.132 0.000 1.259 194 Y HN 0.545 nan 8.280 nan 0.000 0.468 195 V N 2.793 122.590 119.914 -0.195 0.000 2.525 195 V HA 0.302 4.423 4.120 0.001 0.000 0.299 195 V C -1.079 174.941 176.094 -0.122 0.000 1.034 195 V CA -0.929 61.259 62.300 -0.187 0.000 0.863 195 V CB 1.602 33.259 31.823 -0.277 0.000 0.999 195 V HN 0.682 nan 8.190 nan 0.000 0.423 196 D N 2.756 123.100 120.400 -0.093 0.000 2.210 196 D HA 0.709 5.350 4.640 0.001 0.000 0.249 196 D C -0.285 175.959 176.300 -0.093 0.000 1.078 196 D CA 0.151 54.101 54.000 -0.083 0.000 0.875 196 D CB 1.990 42.753 40.800 -0.061 0.000 1.175 196 D HN 0.541 nan 8.370 nan 0.000 0.440 197 S N 1.197 116.837 115.700 -0.099 0.000 2.556 197 S HA 0.569 5.040 4.470 0.001 0.000 0.271 197 S C -0.732 173.829 174.600 -0.065 0.000 1.135 197 S CA -0.942 57.199 58.200 -0.099 0.000 0.858 197 S CB 2.591 65.698 63.200 -0.156 0.000 1.114 197 S HN 0.361 nan 8.310 nan 0.000 0.468 198 K N 2.027 122.408 120.400 -0.032 0.000 2.687 198 K HA 0.461 4.782 4.320 0.001 0.000 0.249 198 K C -1.960 174.676 176.600 0.060 0.000 0.994 198 K CA -0.377 55.929 56.287 0.033 0.000 0.913 198 K CB 1.014 33.558 32.500 0.074 0.000 1.202 198 K HN 0.657 nan 8.250 nan 0.000 0.460 199 L N 4.074 125.350 121.223 0.089 0.000 2.295 199 L HA 0.531 4.871 4.340 0.001 0.000 0.285 199 L C -1.232 175.794 176.870 0.260 0.000 1.035 199 L CA -0.303 54.627 54.840 0.150 0.000 0.806 199 L CB 1.013 43.146 42.059 0.123 0.000 1.214 199 L HN 0.666 nan 8.230 nan 0.000 0.426 200 D N 5.590 126.164 120.400 0.289 0.000 2.575 200 D HA 0.375 5.016 4.640 0.001 0.000 0.236 200 D C -0.605 175.879 176.300 0.306 0.000 1.075 200 D CA -0.341 53.835 54.000 0.294 0.000 0.860 200 D CB 2.865 43.828 40.800 0.271 0.000 1.475 200 D HN 0.260 nan 8.370 nan 0.000 0.474 201 I N 2.339 123.081 120.570 0.287 0.000 2.291 201 I HA 0.031 4.201 4.170 0.001 0.000 0.292 201 I C 1.928 178.169 176.117 0.206 0.000 1.064 201 I CA -0.060 61.404 61.300 0.274 0.000 1.269 201 I CB 0.450 38.631 38.000 0.301 0.000 1.418 201 I HN 0.416 nan 8.210 nan 0.000 0.485 202 T N 1.718 116.372 114.554 0.166 0.000 2.896 202 T HA 0.026 4.377 4.350 0.001 0.000 0.263 202 T C 0.774 175.495 174.700 0.035 0.000 1.050 202 T CA 0.553 62.710 62.100 0.095 0.000 1.140 202 T CB 0.068 68.983 68.868 0.079 0.000 0.877 202 T HN 0.606 nan 8.240 nan 0.000 0.457 203 S N 0.596 116.306 115.700 0.017 0.000 2.565 203 S HA 0.631 5.101 4.470 0.001 0.000 0.269 203 S C -1.392 173.142 174.600 -0.110 0.000 1.153 203 S CA -1.025 57.115 58.200 -0.099 0.000 0.835 203 S CB 1.931 65.057 63.200 -0.124 0.000 1.122 203 S HN 1.004 nan 8.310 nan 0.000 0.462 204 H N -1.016 117.895 119.070 -0.265 0.000 3.037 204 H HA 0.679 5.236 4.556 0.001 0.000 0.336 204 H C -0.903 174.177 175.328 -0.413 0.000 1.323 204 H CA -0.906 54.883 56.048 -0.431 0.000 1.159 204 H CB 0.104 29.425 29.762 -0.735 0.000 1.882 204 H HN 0.719 nan 8.280 nan 0.000 0.535 205 N N 0.296 118.815 118.700 -0.302 0.000 2.405 205 N HA 0.069 4.809 4.740 0.001 0.000 0.269 205 N C 0.901 176.289 175.510 -0.203 0.000 1.249 205 N CA -0.283 52.620 53.050 -0.244 0.000 0.974 205 N CB 0.591 38.975 38.487 -0.170 0.000 1.204 205 N HN 0.943 nan 8.380 nan 0.000 0.565 206 E N -0.899 119.219 120.200 -0.136 0.000 2.070 206 E HA -0.258 4.093 4.350 0.001 0.000 0.197 206 E C 0.046 176.630 176.600 -0.028 0.000 1.004 206 E CA 1.880 58.237 56.400 -0.072 0.000 0.805 206 E CB -0.121 29.551 29.700 -0.047 0.000 0.744 206 E HN 0.782 nan 8.360 nan 0.000 0.451 207 D N -1.701 118.684 120.400 -0.024 0.000 2.342 207 D HA -0.094 4.546 4.640 0.001 0.000 0.221 207 D C -0.398 175.968 176.300 0.110 0.000 1.101 207 D CA -0.317 53.710 54.000 0.046 0.000 0.837 207 D CB -0.496 40.311 40.800 0.011 0.000 0.938 207 D HN 0.303 nan 8.370 nan 0.000 0.508 208 Y N -0.029 120.201 120.300 -0.118 0.000 3.825 208 Y HA -0.299 4.251 4.550 0.001 0.000 0.221 208 Y C 1.585 177.325 175.900 -0.267 0.000 1.195 208 Y CA 0.965 58.922 58.100 -0.240 0.000 1.699 208 Y CB -2.600 35.715 38.460 -0.240 0.000 1.531 208 Y HN 0.302 nan 8.280 nan 0.000 0.640 209 T N -3.231 111.268 114.554 -0.092 0.000 3.067 209 T HA 0.314 4.665 4.350 0.001 0.000 0.257 209 T C 0.516 175.140 174.700 -0.126 0.000 1.105 209 T CA 0.592 62.654 62.100 -0.063 0.000 1.104 209 T CB 0.609 69.466 68.868 -0.018 0.000 0.925 209 T HN 0.314 nan 8.240 nan 0.000 0.498 210 I N 1.765 122.212 120.570 -0.205 0.000 2.468 210 I HA 0.521 4.692 4.170 0.001 0.000 0.285 210 I C -1.344 174.585 176.117 -0.313 0.000 1.039 210 I CA -1.125 60.049 61.300 -0.209 0.000 1.074 210 I CB 2.474 40.389 38.000 -0.142 0.000 1.228 210 I HN -0.103 nan 8.210 nan 0.000 0.436 211 V N 5.411 125.097 119.914 -0.381 0.000 2.760 211 V HA 0.426 4.547 4.120 0.001 0.000 0.309 211 V C -0.494 175.489 176.094 -0.185 0.000 1.077 211 V CA -0.717 61.340 62.300 -0.406 0.000 0.910 211 V CB 2.433 33.684 31.823 -0.953 0.000 1.008 211 V HN 0.629 nan 8.190 nan 0.000 0.424 212 E N 3.171 123.322 120.200 -0.082 0.000 2.171 212 E HA 0.598 4.948 4.350 0.001 0.000 0.271 212 E C -1.167 175.499 176.600 0.110 0.000 0.916 212 E CA -0.613 55.794 56.400 0.011 0.000 0.774 212 E CB 2.467 32.167 29.700 0.000 0.000 1.128 212 E HN 0.651 nan 8.360 nan 0.000 0.403 213 Q N 1.610 121.517 119.800 0.177 0.000 2.399 213 Q HA 0.497 4.838 4.340 0.001 0.000 0.276 213 Q C -1.480 174.694 176.000 0.290 0.000 1.098 213 Q CA -1.014 54.949 55.803 0.266 0.000 0.827 213 Q CB 2.591 31.537 28.738 0.346 0.000 1.386 213 Q HN 0.518 nan 8.270 nan 0.000 0.443 214 Y N 0.244 120.644 120.300 0.166 0.000 2.457 214 Y HA 0.410 4.961 4.550 0.001 0.000 0.343 214 Y C -1.495 174.494 175.900 0.147 0.000 0.994 214 Y CA -0.564 57.621 58.100 0.143 0.000 1.031 214 Y CB 1.929 40.456 38.460 0.111 0.000 1.246 214 Y HN 0.672 nan 8.280 nan 0.000 0.449 215 E N 6.240 126.105 120.200 -0.558 0.000 2.275 215 E HA 0.356 4.706 4.350 0.001 0.000 0.270 215 E C -1.692 174.576 176.600 -0.553 0.000 0.882 215 E CA -1.031 55.141 56.400 -0.379 0.000 0.758 215 E CB 1.615 31.230 29.700 -0.142 0.000 1.195 215 E HN 0.821 nan 8.360 nan 0.000 0.419 216 R N 2.708 123.030 120.500 -0.295 0.000 2.295 216 R HA 0.386 4.726 4.340 0.001 0.000 0.324 216 R C -1.426 174.839 176.300 -0.059 0.000 0.968 216 R CA -0.157 55.874 56.100 -0.115 0.000 0.837 216 R CB 1.753 32.082 30.300 0.049 0.000 1.133 216 R HN 0.445 nan 8.270 nan 0.000 0.450 217 T N 3.299 117.832 114.554 -0.035 0.000 3.011 217 T HA 0.328 4.678 4.350 0.001 0.000 0.303 217 T C -1.591 173.081 174.700 -0.048 0.000 0.997 217 T CA -0.585 61.481 62.100 -0.056 0.000 1.007 217 T CB 0.989 69.805 68.868 -0.087 0.000 1.017 217 T HN 0.723 nan 8.240 nan 0.000 0.443 218 E N 2.254 122.412 120.200 -0.069 0.000 2.272 218 E HA 0.589 4.940 4.350 0.001 0.000 0.269 218 E C -0.165 176.355 176.600 -0.135 0.000 0.877 218 E CA -1.206 55.143 56.400 -0.086 0.000 0.755 218 E CB 2.046 31.728 29.700 -0.029 0.000 1.192 218 E HN 0.714 nan 8.360 nan 0.000 0.422 219 G N 1.979 110.637 108.800 -0.237 0.000 2.400 219 G HA2 0.654 4.615 3.960 0.001 0.000 0.301 219 G HA3 0.654 4.615 3.960 0.001 0.000 0.301 219 G C -0.459 174.398 174.900 -0.072 0.000 1.154 219 G CA -0.341 44.642 45.100 -0.194 0.000 0.852 219 G HN 0.565 nan 8.290 nan 0.000 0.511 220 R N -0.014 120.525 120.500 0.066 0.000 2.728 220 R HA 0.367 4.708 4.340 0.001 0.000 0.274 220 R C -1.229 175.149 176.300 0.129 0.000 1.030 220 R CA -1.049 55.072 56.100 0.035 0.000 0.876 220 R CB 0.860 31.187 30.300 0.045 0.000 1.259 220 R HN 0.487 nan 8.270 nan 0.000 0.468 221 H N 0.187 119.387 119.070 0.217 0.000 2.509 221 H HA 0.159 4.716 4.556 0.001 0.000 0.359 221 H C -0.256 175.227 175.328 0.257 0.000 1.253 221 H CA -0.215 56.005 56.048 0.288 0.000 1.373 221 H CB 0.683 30.573 29.762 0.214 0.000 1.555 221 H HN 0.432 nan 8.280 nan 0.000 0.586 222 H N 2.070 121.354 119.070 0.356 0.000 2.928 222 H HA -0.093 4.463 4.556 0.001 0.000 0.338 222 H C 0.818 176.177 175.328 0.051 0.000 1.047 222 H CA -0.463 55.613 56.048 0.048 0.000 1.435 222 H CB 0.814 30.625 29.762 0.082 0.000 1.428 222 H HN 0.303 nan 8.280 nan 0.000 0.590 223 L N 5.154 126.199 121.223 -0.298 0.000 2.263 223 L HA -0.213 4.128 4.340 0.001 0.000 0.216 223 L C 1.783 178.849 176.870 0.325 0.000 1.111 223 L CA 1.142 55.958 54.840 -0.040 0.000 0.773 223 L CB -1.154 40.803 42.059 -0.169 0.000 0.906 223 L HN 0.586 nan 8.230 nan 0.000 0.439 224 F N -1.067 119.034 119.950 0.251 0.000 2.765 224 F HA 0.176 4.703 4.527 0.001 0.000 0.302 224 F C 1.425 177.308 175.800 0.139 0.000 1.111 224 F CA -0.717 57.405 58.000 0.204 0.000 1.359 224 F CB -0.675 38.470 39.000 0.241 0.000 1.097 224 F HN -0.077 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.424 121.223 0.335 0.000 2.949 225 L HA 0.000 4.341 4.340 0.001 0.000 0.249 225 L CA 0.000 54.940 54.840 0.166 0.000 0.813 225 L CB 0.000 42.139 42.059 0.134 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502