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 2f16_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.761 174.700 0.101 0.000 1.109 1 T CA 0.000 62.159 62.100 0.098 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.492 117.097 114.554 0.084 0.000 2.928 2 T HA 0.794 5.144 4.350 0.000 0.000 0.296 2 T C -0.540 174.197 174.700 0.062 0.000 1.000 2 T CA -0.891 61.256 62.100 0.079 0.000 0.989 2 T CB 1.681 70.603 68.868 0.089 0.000 1.005 2 T HN 0.894 nan 8.240 nan 0.000 0.442 3 T N 1.770 116.356 114.554 0.052 0.000 2.933 3 T HA 0.807 5.157 4.350 0.000 0.000 0.305 3 T C -0.983 173.746 174.700 0.048 0.000 1.092 3 T CA -1.019 61.115 62.100 0.056 0.000 1.008 3 T CB 1.562 70.466 68.868 0.058 0.000 1.102 3 T HN 0.616 nan 8.240 nan 0.000 0.469 4 L N -0.566 120.698 121.223 0.068 0.000 2.415 4 L HA 1.052 5.392 4.340 0.000 0.000 0.256 4 L C -1.483 175.463 176.870 0.126 0.000 1.010 4 L CA -1.405 53.490 54.840 0.091 0.000 0.826 4 L CB 1.134 43.240 42.059 0.078 0.000 1.405 4 L HN 1.265 nan 8.230 nan 0.000 0.410 5 A N 2.186 125.111 122.820 0.176 0.000 2.480 5 A HA 0.768 5.088 4.320 0.000 0.000 0.289 5 A C -1.410 176.299 177.584 0.207 0.000 1.044 5 A CA -0.372 51.742 52.037 0.128 0.000 0.761 5 A CB 1.052 20.141 19.000 0.148 0.000 1.289 5 A HN 0.972 nan 8.150 nan 0.000 0.401 6 F N 0.037 120.036 119.950 0.082 0.000 2.588 6 F HA 0.875 5.402 4.527 0.000 0.000 0.310 6 F C -0.446 175.450 175.800 0.160 0.000 1.082 6 F CA -1.039 56.998 58.000 0.061 0.000 0.929 6 F CB 1.549 40.553 39.000 0.006 0.000 1.254 6 F HN 0.582 nan 8.300 nan 0.000 0.455 7 R N 3.010 123.753 120.500 0.405 0.000 2.474 7 R HA 0.744 5.084 4.340 0.000 0.000 0.295 7 R C -1.307 175.330 176.300 0.562 0.000 0.980 7 R CA -0.603 55.745 56.100 0.413 0.000 0.934 7 R CB 1.323 31.841 30.300 0.365 0.000 1.101 7 R HN 0.886 nan 8.270 nan 0.000 0.469 8 F N -0.538 119.272 119.950 -0.234 0.000 3.016 8 F HA 0.271 4.798 4.527 0.000 0.000 0.324 8 F C -0.806 174.082 175.800 -1.520 0.000 1.196 8 F CA -1.451 55.949 58.000 -1.001 0.000 0.929 8 F CB 0.997 39.785 39.000 -0.353 0.000 1.440 8 F HN 0.242 nan 8.300 nan 0.000 0.505 9 Q N 2.532 121.142 119.800 -1.984 0.000 2.385 9 Q HA -0.030 4.310 4.340 0.000 0.000 0.273 9 Q C 0.130 175.568 176.000 -0.937 0.000 1.281 9 Q CA 0.165 55.292 55.803 -1.127 0.000 0.952 9 Q CB 0.476 28.840 28.738 -0.623 0.000 1.419 9 Q HN 0.708 nan 8.270 nan 0.000 0.472 10 K N 2.494 122.928 120.400 0.057 0.000 2.702 10 K HA -0.168 4.152 4.320 0.000 0.000 0.197 10 K C 0.817 177.453 176.600 0.059 0.000 1.024 10 K CA 1.138 57.455 56.287 0.050 0.000 0.913 10 K CB -0.764 31.759 32.500 0.038 0.000 0.766 10 K HN 0.683 nan 8.250 nan 0.000 0.503 11 G N -0.806 107.662 108.800 -0.554 0.000 3.364 11 G HA2 0.604 4.564 3.960 0.000 0.000 0.191 11 G HA3 0.604 4.564 3.960 0.000 0.000 0.191 11 G C -0.889 174.210 174.900 0.331 0.000 1.352 11 G CA -0.569 44.580 45.100 0.081 0.000 0.758 11 G HN 0.083 nan 8.290 nan 0.000 0.730 12 I N 1.004 121.861 120.570 0.479 0.000 2.686 12 I HA 0.428 4.598 4.170 0.000 0.000 0.295 12 I C -1.216 175.004 176.117 0.171 0.000 1.114 12 I CA -0.436 61.034 61.300 0.282 0.000 1.038 12 I CB 2.037 40.148 38.000 0.186 0.000 1.238 12 I HN 0.142 nan 8.210 nan 0.000 0.420 13 I N 5.725 126.079 120.570 -0.359 0.000 2.404 13 I HA 0.473 4.643 4.170 0.000 0.000 0.293 13 I C -0.191 175.750 176.117 -0.293 0.000 0.992 13 I CA -0.809 60.202 61.300 -0.483 0.000 1.149 13 I CB 2.020 39.294 38.000 -1.210 0.000 1.315 13 I HN 0.106 nan 8.210 nan 0.000 0.446 14 V N 5.184 125.088 119.914 -0.017 0.000 2.482 14 V HA 0.778 4.898 4.120 0.000 0.000 0.295 14 V C -0.064 176.118 176.094 0.147 0.000 1.026 14 V CA -0.595 61.742 62.300 0.063 0.000 0.856 14 V CB 1.661 33.528 31.823 0.073 0.000 1.001 14 V HN 0.876 nan 8.190 nan 0.000 0.424 15 A N 4.700 127.589 122.820 0.114 0.000 2.393 15 A HA 1.000 5.320 4.320 0.000 0.000 0.306 15 A C -0.752 176.901 177.584 0.114 0.000 1.050 15 A CA -0.573 51.544 52.037 0.135 0.000 0.724 15 A CB 2.087 21.148 19.000 0.101 0.000 1.248 15 A HN 1.613 nan 8.150 nan 0.000 0.424 16 V N 0.007 119.996 119.914 0.126 0.000 3.114 16 V HA 0.797 4.917 4.120 0.000 0.000 0.308 16 V C -0.615 175.534 176.094 0.092 0.000 1.168 16 V CA -0.700 61.657 62.300 0.096 0.000 1.015 16 V CB 1.924 33.798 31.823 0.085 0.000 1.050 16 V HN 1.004 nan 8.190 nan 0.000 0.433 17 D N 1.555 121.998 120.400 0.071 0.000 2.511 17 D HA 0.452 5.092 4.640 0.000 0.000 0.276 17 D C 0.409 176.741 176.300 0.053 0.000 1.220 17 D CA 0.159 54.194 54.000 0.059 0.000 1.077 17 D CB 1.738 42.566 40.800 0.048 0.000 1.126 17 D HN 1.215 nan 8.370 nan 0.000 0.583 18 S N -2.017 113.706 115.700 0.037 0.000 3.025 18 S HA 0.186 4.656 4.470 0.000 0.000 0.251 18 S C 0.192 174.798 174.600 0.011 0.000 0.954 18 S CA -0.841 57.376 58.200 0.028 0.000 1.092 18 S CB 0.079 63.297 63.200 0.030 0.000 1.079 18 S HN 0.553 nan 8.310 nan 0.000 0.543 19 R N 1.228 121.736 120.500 0.013 0.000 2.428 19 R HA 0.789 5.129 4.340 0.000 0.000 0.294 19 R C -0.937 175.371 176.300 0.013 0.000 1.000 19 R CA -0.188 55.912 56.100 -0.000 0.000 0.960 19 R CB 1.238 31.537 30.300 -0.003 0.000 1.076 19 R HN 0.376 nan 8.270 nan 0.000 0.475 20 A N 2.498 125.316 122.820 -0.004 0.000 2.359 20 A HA 0.525 4.845 4.320 0.000 0.000 0.303 20 A C -0.913 176.672 177.584 0.002 0.000 1.066 20 A CA -0.682 51.361 52.037 0.010 0.000 0.730 20 A CB 1.602 20.609 19.000 0.011 0.000 1.211 20 A HN 0.815 nan 8.150 nan 0.000 0.439 21 T N -0.961 113.617 114.554 0.040 0.000 2.916 21 T HA 0.822 5.172 4.350 0.000 0.000 0.292 21 T C -0.358 174.398 174.700 0.094 0.000 1.055 21 T CA -0.228 61.913 62.100 0.068 0.000 1.009 21 T CB 1.995 70.963 68.868 0.168 0.000 1.118 21 T HN 1.773 nan 8.240 nan 0.000 0.497 22 A N 0.949 123.879 122.820 0.183 0.000 2.646 22 A HA 0.826 5.146 4.320 0.000 0.000 0.312 22 A C 0.956 178.653 177.584 0.189 0.000 1.245 22 A CA 0.078 52.221 52.037 0.177 0.000 0.755 22 A CB -0.215 18.939 19.000 0.256 0.000 1.132 22 A HN 2.152 nan 8.150 nan 0.000 0.458 23 G N 2.258 111.118 108.800 0.101 0.000 2.536 23 G HA2 -0.303 3.657 3.960 0.000 0.000 0.277 23 G HA3 -0.303 3.657 3.960 0.000 0.000 0.277 23 G C 0.518 175.552 174.900 0.223 0.000 1.155 23 G CA 0.424 45.595 45.100 0.118 0.000 0.960 23 G HN 0.737 nan 8.290 nan 0.000 0.544 24 N N 0.548 119.393 118.700 0.242 0.000 2.236 24 N HA 0.105 4.845 4.740 0.000 0.000 0.196 24 N C 0.247 175.906 175.510 0.249 0.000 1.114 24 N CA 0.241 53.440 53.050 0.247 0.000 0.859 24 N CB 0.314 38.904 38.487 0.172 0.000 0.982 24 N HN 0.574 nan 8.380 nan 0.000 0.493 25 W N 2.214 123.558 121.300 0.074 0.000 2.322 25 W HA 0.284 4.944 4.660 0.000 0.000 0.307 25 W C -0.966 175.587 176.519 0.056 0.000 1.220 25 W CA -0.411 56.963 57.345 0.048 0.000 1.210 25 W CB 0.801 30.279 29.460 0.031 0.000 1.223 25 W HN -0.388 nan 8.180 nan 0.000 0.511 26 V N 8.739 128.201 119.914 -0.753 0.000 2.387 26 V HA 0.052 4.172 4.120 0.000 0.000 0.260 26 V C 1.195 176.653 176.094 -1.059 0.000 1.054 26 V CA 0.578 62.481 62.300 -0.663 0.000 0.967 26 V CB 0.150 31.674 31.823 -0.498 0.000 1.036 26 V HN 0.791 nan 8.190 nan 0.000 0.481 27 A N 4.143 126.657 122.820 -0.511 0.000 1.897 27 A HA 0.165 4.485 4.320 0.000 0.000 0.215 27 A C 1.189 178.705 177.584 -0.112 0.000 1.181 27 A CA 1.239 53.177 52.037 -0.165 0.000 0.620 27 A CB 0.124 19.187 19.000 0.105 0.000 0.821 27 A HN 0.760 nan 8.150 nan 0.000 0.443 28 S N -2.472 113.154 115.700 -0.123 0.000 2.537 28 S HA 0.437 4.907 4.470 0.000 0.000 0.271 28 S C -0.618 173.935 174.600 -0.078 0.000 1.148 28 S CA -0.570 57.585 58.200 -0.075 0.000 0.868 28 S CB 1.292 64.481 63.200 -0.018 0.000 1.115 28 S HN 0.246 nan 8.310 nan 0.000 0.461 29 Q N 1.449 121.210 119.800 -0.065 0.000 2.217 29 Q HA 0.139 4.479 4.340 0.000 0.000 0.217 29 Q C 0.578 176.565 176.000 -0.022 0.000 0.844 29 Q CA 0.514 56.286 55.803 -0.052 0.000 0.957 29 Q CB 1.112 29.813 28.738 -0.062 0.000 1.127 29 Q HN 0.845 nan 8.270 nan 0.000 0.503 30 T N -2.315 112.230 114.554 -0.015 0.000 3.313 30 T HA 0.376 4.726 4.350 0.000 0.000 0.263 30 T C 0.170 174.872 174.700 0.004 0.000 0.983 30 T CA -0.304 61.796 62.100 -0.001 0.000 0.963 30 T CB -0.113 68.755 68.868 -0.000 0.000 1.141 30 T HN -0.243 nan 8.240 nan 0.000 0.526 31 V N 1.908 121.825 119.914 0.005 0.000 2.530 31 V HA 0.323 4.443 4.120 0.000 0.000 0.282 31 V C 0.638 176.739 176.094 0.012 0.000 1.048 31 V CA -0.724 61.581 62.300 0.008 0.000 0.997 31 V CB 1.243 33.072 31.823 0.010 0.000 0.987 31 V HN 0.517 nan 8.190 nan 0.000 0.477 32 K N 4.451 124.852 120.400 0.002 0.000 2.231 32 K HA 0.248 4.568 4.320 0.000 0.000 0.275 32 K C 0.648 177.241 176.600 -0.011 0.000 1.105 32 K CA -0.253 56.031 56.287 -0.005 0.000 0.931 32 K CB 0.191 32.674 32.500 -0.029 0.000 1.296 32 K HN 0.574 nan 8.250 nan 0.000 0.446 33 K N 1.600 122.003 120.400 0.004 0.000 2.522 33 K HA 0.081 4.401 4.320 0.000 0.000 0.194 33 K C -0.253 176.323 176.600 -0.040 0.000 1.026 33 K CA 0.053 56.337 56.287 -0.004 0.000 1.119 33 K CB 0.499 33.011 32.500 0.018 0.000 0.856 33 K HN 0.186 nan 8.250 nan 0.000 0.513 34 V N 2.443 122.309 119.914 -0.081 0.000 2.444 34 V HA 0.324 4.444 4.120 0.000 0.000 0.294 34 V C -0.300 175.651 176.094 -0.239 0.000 1.022 34 V CA -0.773 61.403 62.300 -0.206 0.000 0.850 34 V CB 1.697 33.303 31.823 -0.361 0.000 0.992 34 V HN 0.116 nan 8.190 nan 0.000 0.426 35 I N 3.860 124.298 120.570 -0.220 0.000 2.331 35 I HA 0.377 4.547 4.170 0.000 0.000 0.292 35 I C 0.279 176.236 176.117 -0.267 0.000 0.998 35 I CA -0.471 60.717 61.300 -0.186 0.000 1.267 35 I CB 1.617 39.557 38.000 -0.099 0.000 1.386 35 I HN 0.632 nan 8.210 nan 0.000 0.476 36 E N 6.112 126.149 120.200 -0.270 0.000 1.893 36 E HA 0.142 4.492 4.350 0.000 0.000 0.269 36 E C 0.878 177.444 176.600 -0.057 0.000 1.129 36 E CA -0.329 55.899 56.400 -0.286 0.000 0.904 36 E CB 0.645 30.173 29.700 -0.287 0.000 1.077 36 E HN 0.487 nan 8.360 nan 0.000 0.407 37 I N 1.957 122.508 120.570 -0.032 0.000 2.163 37 I HA -0.238 3.932 4.170 0.000 0.000 0.243 37 I C 0.854 177.027 176.117 0.094 0.000 1.085 37 I CA 1.527 62.843 61.300 0.027 0.000 1.347 37 I CB -1.421 36.601 38.000 0.037 0.000 1.044 37 I HN 0.543 nan 8.210 nan 0.000 0.408 38 N N -2.458 116.358 118.700 0.193 0.000 3.227 38 N HA 0.198 4.938 4.740 0.000 0.000 0.241 38 N C -2.706 172.998 175.510 0.322 0.000 1.480 38 N CA -1.173 52.010 53.050 0.221 0.000 0.886 38 N CB 0.608 39.208 38.487 0.188 0.000 1.406 38 N HN -0.372 nan 8.380 nan 0.000 0.514 39 P HA -0.060 nan 4.420 nan 0.000 0.220 39 P C -0.310 176.557 177.300 -0.722 0.000 1.142 39 P CA 1.571 64.335 63.100 -0.561 0.000 0.801 39 P CB -0.124 31.063 31.700 -0.855 0.000 0.764 40 F N -3.559 116.482 119.950 0.152 0.000 2.781 40 F HA 0.299 4.826 4.527 0.000 0.000 0.322 40 F C 0.701 176.668 175.800 0.279 0.000 1.108 40 F CA -0.233 57.883 58.000 0.193 0.000 1.179 40 F CB 0.486 39.549 39.000 0.105 0.000 1.072 40 F HN -0.258 nan 8.300 nan 0.000 0.545 41 L N 2.199 123.688 121.223 0.444 0.000 2.381 41 L HA 0.584 4.924 4.340 0.000 0.000 0.274 41 L C -0.991 175.955 176.870 0.126 0.000 0.988 41 L CA -0.555 54.446 54.840 0.268 0.000 0.824 41 L CB 2.461 44.634 42.059 0.190 0.000 1.263 41 L HN -0.012 nan 8.230 nan 0.000 0.410 42 L N 2.419 123.660 121.223 0.031 0.000 2.354 42 L HA 0.800 5.140 4.340 0.000 0.000 0.269 42 L C 0.080 176.893 176.870 -0.096 0.000 1.005 42 L CA -0.677 54.065 54.840 -0.163 0.000 0.819 42 L CB 2.251 44.135 42.059 -0.292 0.000 1.311 42 L HN 0.627 nan 8.230 nan 0.000 0.423 43 G N -0.063 108.652 108.800 -0.142 0.000 2.617 43 G HA2 0.597 4.557 3.960 0.000 0.000 0.306 43 G HA3 0.597 4.557 3.960 0.000 0.000 0.306 43 G C -0.693 174.149 174.900 -0.097 0.000 1.360 43 G CA -0.330 44.725 45.100 -0.075 0.000 0.983 43 G HN 0.512 nan 8.290 nan 0.000 0.496 44 T N -0.433 114.089 114.554 -0.053 0.000 2.929 44 T HA 0.758 5.108 4.350 0.000 0.000 0.284 44 T C 0.182 174.873 174.700 -0.016 0.000 1.014 44 T CA -0.764 61.312 62.100 -0.041 0.000 1.051 44 T CB 1.657 70.521 68.868 -0.006 0.000 1.028 44 T HN 0.370 nan 8.240 nan 0.000 0.485 45 M N 1.728 121.324 119.600 -0.006 0.000 2.383 45 M HA 0.716 5.196 4.480 0.000 0.000 0.325 45 M C -0.643 175.670 176.300 0.022 0.000 1.092 45 M CA -0.921 54.384 55.300 0.009 0.000 0.961 45 M CB 2.289 34.894 32.600 0.009 0.000 1.672 45 M HN 0.987 nan 8.290 nan 0.000 0.438 46 A N 1.848 124.683 122.820 0.025 0.000 2.566 46 A HA 0.914 5.234 4.320 0.000 0.000 0.297 46 A C -0.085 177.516 177.584 0.028 0.000 1.059 46 A CA 0.172 52.230 52.037 0.034 0.000 0.691 46 A CB 1.375 20.405 19.000 0.050 0.000 1.282 46 A HN 1.208 nan 8.150 nan 0.000 0.401 47 G N 0.701 109.516 108.800 0.025 0.000 2.964 47 G HA2 0.377 4.337 3.960 0.000 0.000 0.229 47 G HA3 0.377 4.337 3.960 0.000 0.000 0.229 47 G C 0.700 175.606 174.900 0.009 0.000 1.395 47 G CA 0.129 45.238 45.100 0.015 0.000 1.060 47 G HN 2.257 nan 8.290 nan 0.000 0.568 48 G N 0.390 109.197 108.800 0.012 0.000 2.320 48 G HA2 0.679 4.639 3.960 0.000 0.000 0.300 48 G HA3 0.679 4.639 3.960 0.000 0.000 0.300 48 G C 1.097 176.009 174.900 0.021 0.000 1.126 48 G CA 1.310 46.416 45.100 0.010 0.000 0.896 48 G HN 1.789 nan 8.290 nan 0.000 0.436 49 A N 3.435 126.266 122.820 0.017 0.000 1.859 49 A HA 0.002 4.322 4.320 0.000 0.000 0.217 49 A C 2.817 180.417 177.584 0.026 0.000 1.198 49 A CA 2.753 54.803 52.037 0.021 0.000 0.629 49 A CB -0.924 18.087 19.000 0.019 0.000 0.830 49 A HN 1.318 nan 8.150 nan 0.000 0.446 50 A N -0.162 122.666 122.820 0.012 0.000 1.859 50 A HA -0.258 4.062 4.320 0.000 0.000 0.217 50 A C 1.805 179.403 177.584 0.023 0.000 1.198 50 A CA 2.182 54.219 52.037 0.000 0.000 0.629 50 A CB -0.954 18.018 19.000 -0.046 0.000 0.830 50 A HN 0.500 nan 8.150 nan 0.000 0.446 51 D N -0.457 119.962 120.400 0.032 0.000 2.133 51 D HA -0.164 4.476 4.640 0.000 0.000 0.192 51 D C 2.082 178.509 176.300 0.212 0.000 1.001 51 D CA 1.639 55.717 54.000 0.129 0.000 0.844 51 D CB -0.768 40.096 40.800 0.106 0.000 0.944 51 D HN 0.471 nan 8.370 nan 0.000 0.447 52 C N 0.202 119.579 119.300 0.128 0.000 2.473 52 C HA -0.083 4.377 4.460 0.000 0.000 0.279 52 C C 2.729 177.787 174.990 0.113 0.000 1.250 52 C CA 0.408 59.499 59.018 0.121 0.000 1.713 52 C CB -0.942 26.836 27.740 0.063 0.000 2.066 52 C HN 0.416 nan 8.230 nan 0.000 0.474 53 Q N -0.562 119.282 119.800 0.074 0.000 2.077 53 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 53 Q C 2.010 178.032 176.000 0.037 0.000 0.989 53 Q CA 2.025 57.855 55.803 0.045 0.000 0.853 53 Q CB -0.292 28.466 28.738 0.034 0.000 0.907 53 Q HN 0.729 nan 8.270 nan 0.000 0.418 54 F N -0.964 118.908 119.950 -0.130 0.000 2.060 54 F HA -0.184 4.343 4.527 0.000 0.000 0.295 54 F C 1.450 177.091 175.800 -0.265 0.000 1.120 54 F CA 1.635 59.465 58.000 -0.284 0.000 1.205 54 F CB -0.383 38.300 39.000 -0.528 0.000 0.986 54 F HN 0.145 nan 8.300 nan 0.000 0.470 55 W N 0.759 122.191 121.300 0.220 0.000 2.519 55 W HA -0.051 4.609 4.660 0.000 0.000 0.266 55 W C 2.264 178.914 176.519 0.217 0.000 1.253 55 W CA 0.870 58.319 57.345 0.173 0.000 1.274 55 W CB -0.242 29.264 29.460 0.077 0.000 1.114 55 W HN 0.074 nan 8.180 nan 0.000 0.596 56 E N -0.737 119.631 120.200 0.281 0.000 2.170 56 E HA -0.095 4.255 4.350 0.000 0.000 0.191 56 E C 1.966 178.619 176.600 0.089 0.000 0.981 56 E CA 1.270 57.777 56.400 0.178 0.000 0.830 56 E CB -0.169 29.587 29.700 0.093 0.000 0.775 56 E HN 0.116 nan 8.360 nan 0.000 0.470 57 T N 0.496 115.059 114.554 0.014 0.000 2.777 57 T HA -0.170 4.180 4.350 0.000 0.000 0.266 57 T C 1.225 175.896 174.700 -0.047 0.000 1.040 57 T CA 1.090 63.154 62.100 -0.060 0.000 1.141 57 T CB -0.305 68.476 68.868 -0.144 0.000 0.868 57 T HN 0.394 nan 8.240 nan 0.000 0.444 58 W N 1.856 123.006 121.300 -0.251 0.000 2.358 58 W HA -0.082 4.578 4.660 0.000 0.000 0.303 58 W C 1.848 178.357 176.519 -0.018 0.000 1.208 58 W CA 0.519 57.754 57.345 -0.184 0.000 1.274 58 W CB -0.676 28.670 29.460 -0.190 0.000 1.138 58 W HN 0.154 nan 8.180 nan 0.000 0.515 59 L N 1.767 123.060 121.223 0.117 0.000 2.043 59 L HA -0.041 4.299 4.340 0.000 0.000 0.212 59 L C 2.427 179.165 176.870 -0.220 0.000 1.075 59 L CA 2.801 57.569 54.840 -0.119 0.000 0.752 59 L CB -1.544 40.576 42.059 0.102 0.000 0.891 59 L HN 0.145 nan 8.230 nan 0.000 0.432 60 G N -1.581 107.149 108.800 -0.117 0.000 2.476 60 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 60 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 60 G C 1.597 176.410 174.900 -0.146 0.000 1.164 60 G CA 1.017 46.059 45.100 -0.097 0.000 0.768 60 G HN 0.504 nan 8.290 nan 0.000 0.560 61 S N 0.214 115.785 115.700 -0.215 0.000 2.382 61 S HA -0.103 4.367 4.470 0.000 0.000 0.228 61 S C 2.462 176.899 174.600 -0.272 0.000 1.027 61 S CA 1.195 59.262 58.200 -0.221 0.000 0.991 61 S CB -0.163 62.894 63.200 -0.238 0.000 0.823 61 S HN 0.336 nan 8.310 nan 0.000 0.469 62 Q N 0.361 119.891 119.800 -0.451 0.000 2.119 62 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 62 Q C 2.505 178.394 176.000 -0.185 0.000 0.972 62 Q CA 0.889 56.453 55.803 -0.398 0.000 0.847 62 Q CB -0.956 27.394 28.738 -0.646 0.000 0.903 62 Q HN 0.560 nan 8.270 nan 0.000 0.433 63 C N 0.465 119.671 119.300 -0.157 0.000 2.446 63 C HA -0.085 4.375 4.460 0.000 0.000 0.277 63 C C 2.785 177.782 174.990 0.012 0.000 1.275 63 C CA 0.769 59.753 59.018 -0.057 0.000 1.727 63 C CB -0.760 26.952 27.740 -0.047 0.000 2.010 63 C HN 0.454 nan 8.230 nan 0.000 0.486 64 R N 0.850 121.338 120.500 -0.020 0.000 2.105 64 R HA -0.069 4.271 4.340 0.000 0.000 0.239 64 R C 1.788 178.091 176.300 0.005 0.000 1.135 64 R CA 1.544 57.645 56.100 0.002 0.000 0.967 64 R CB -0.936 29.353 30.300 -0.020 0.000 0.861 64 R HN 0.314 nan 8.270 nan 0.000 0.442 65 L N -0.062 121.152 121.223 -0.015 0.000 2.141 65 L HA -0.068 4.272 4.340 0.000 0.000 0.209 65 L C 2.066 178.944 176.870 0.014 0.000 1.094 65 L CA 2.058 56.891 54.840 -0.012 0.000 0.763 65 L CB -1.086 40.953 42.059 -0.034 0.000 0.908 65 L HN 0.396 nan 8.230 nan 0.000 0.437 66 H N -0.250 118.790 119.070 -0.050 0.000 2.357 66 H HA -0.127 4.429 4.556 0.000 0.000 0.301 66 H C 2.038 177.353 175.328 -0.022 0.000 1.082 66 H CA 1.999 58.026 56.048 -0.035 0.000 1.342 66 H CB 0.286 30.025 29.762 -0.039 0.000 1.389 66 H HN 0.413 nan 8.280 nan 0.000 0.511 67 E N -0.166 120.075 120.200 0.069 0.000 2.204 67 E HA -0.092 4.258 4.350 0.000 0.000 0.194 67 E C 2.083 178.664 176.600 -0.031 0.000 0.989 67 E CA 0.848 57.261 56.400 0.022 0.000 0.824 67 E CB 0.128 29.870 29.700 0.072 0.000 0.756 67 E HN 0.500 nan 8.360 nan 0.000 0.477 68 L N -0.078 121.125 121.223 -0.032 0.000 2.131 68 L HA -0.048 4.292 4.340 0.000 0.000 0.206 68 L C 2.527 179.360 176.870 -0.061 0.000 1.087 68 L CA 0.675 55.494 54.840 -0.035 0.000 0.767 68 L CB -0.043 42.002 42.059 -0.023 0.000 0.917 68 L HN -0.027 nan 8.230 nan 0.000 0.441 69 R N -0.082 120.362 120.500 -0.094 0.000 2.062 69 R HA -0.069 4.272 4.340 0.000 0.000 0.229 69 R C 1.648 177.856 176.300 -0.153 0.000 1.128 69 R CA 1.023 57.054 56.100 -0.115 0.000 0.960 69 R CB 0.200 30.425 30.300 -0.126 0.000 0.855 69 R HN 0.124 nan 8.270 nan 0.000 0.432 70 E N 0.419 120.466 120.200 -0.256 0.000 2.463 70 E HA 0.031 4.381 4.350 0.000 0.000 0.193 70 E C -0.391 176.129 176.600 -0.134 0.000 1.041 70 E CA 0.048 56.304 56.400 -0.239 0.000 0.879 70 E CB 0.521 29.959 29.700 -0.436 0.000 0.997 70 E HN 0.147 nan 8.360 nan 0.000 0.478 71 K N 1.357 121.699 120.400 -0.097 0.000 3.177 71 K HA -0.244 4.076 4.320 0.000 0.000 0.266 71 K C -0.119 176.461 176.600 -0.034 0.000 0.937 71 K CA 0.999 57.256 56.287 -0.050 0.000 0.702 71 K CB -1.102 31.374 32.500 -0.039 0.000 1.365 71 K HN 0.254 nan 8.250 nan 0.000 0.466 72 E N -0.174 120.012 120.200 -0.024 0.000 2.422 72 E HA 0.179 4.529 4.350 0.000 0.000 0.289 72 E C -1.084 175.559 176.600 0.071 0.000 0.985 72 E CA -0.890 55.516 56.400 0.010 0.000 0.812 72 E CB 1.196 30.902 29.700 0.010 0.000 1.226 72 E HN 0.240 nan 8.360 nan 0.000 0.419 73 R N 2.911 123.434 120.500 0.037 0.000 2.583 73 R HA 0.048 4.388 4.340 0.000 0.000 0.274 73 R C 0.217 176.570 176.300 0.088 0.000 0.998 73 R CA -0.019 56.107 56.100 0.043 0.000 1.081 73 R CB 0.250 30.497 30.300 -0.088 0.000 0.940 73 R HN 0.450 nan 8.270 nan 0.000 0.413 74 I N 2.981 123.602 120.570 0.085 0.000 2.634 74 I HA -0.011 4.159 4.170 0.000 0.000 0.284 74 I C 0.078 176.156 176.117 -0.065 0.000 1.124 74 I CA 0.561 61.809 61.300 -0.088 0.000 1.417 74 I CB 1.179 39.023 38.000 -0.262 0.000 1.396 74 I HN 0.700 nan 8.210 nan 0.000 0.571 75 S N 5.537 121.183 115.700 -0.089 0.000 2.592 75 S HA 0.227 4.697 4.470 0.000 0.000 0.271 75 S C 1.118 175.714 174.600 -0.007 0.000 1.326 75 S CA -0.543 57.647 58.200 -0.017 0.000 1.024 75 S CB 1.283 64.482 63.200 -0.002 0.000 0.921 75 S HN 0.509 nan 8.310 nan 0.000 0.527 76 V N 2.267 122.227 119.914 0.077 0.000 2.407 76 V HA -0.148 3.972 4.120 0.000 0.000 0.248 76 V C 2.917 179.039 176.094 0.046 0.000 1.055 76 V CA 2.176 64.553 62.300 0.130 0.000 1.049 76 V CB -1.863 30.111 31.823 0.252 0.000 0.662 76 V HN 1.017 nan 8.190 nan 0.000 0.455 77 A N 0.208 123.055 122.820 0.044 0.000 1.877 77 A HA -0.108 4.212 4.320 0.000 0.000 0.216 77 A C 2.434 179.847 177.584 -0.285 0.000 1.186 77 A CA 2.163 54.065 52.037 -0.225 0.000 0.620 77 A CB -0.779 18.220 19.000 -0.003 0.000 0.822 77 A HN 0.561 nan 8.150 nan 0.000 0.443 78 A N -0.287 122.434 122.820 -0.165 0.000 1.898 78 A HA 0.234 4.554 4.320 0.000 0.000 0.216 78 A C 2.518 179.994 177.584 -0.179 0.000 1.181 78 A CA 1.939 53.871 52.037 -0.175 0.000 0.620 78 A CB -1.049 17.831 19.000 -0.201 0.000 0.819 78 A HN 1.044 nan 8.150 nan 0.000 0.442 79 A N 0.515 123.238 122.820 -0.162 0.000 1.883 79 A HA -0.152 4.168 4.320 0.000 0.000 0.217 79 A C 2.562 180.084 177.584 -0.103 0.000 1.186 79 A CA 2.653 54.618 52.037 -0.120 0.000 0.624 79 A CB -1.078 17.882 19.000 -0.067 0.000 0.822 79 A HN 1.025 nan 8.150 nan 0.000 0.444 80 S N -0.422 115.186 115.700 -0.153 0.000 2.368 80 S HA -0.169 4.301 4.470 0.000 0.000 0.224 80 S C 1.912 176.404 174.600 -0.179 0.000 1.029 80 S CA 1.586 59.682 58.200 -0.174 0.000 0.988 80 S CB -0.355 62.652 63.200 -0.322 0.000 0.838 80 S HN 0.560 nan 8.310 nan 0.000 0.462 81 K N 0.224 120.490 120.400 -0.224 0.000 2.283 81 K HA 0.066 4.386 4.320 0.000 0.000 0.202 81 K C 1.819 178.380 176.600 -0.064 0.000 1.048 81 K CA 0.882 57.075 56.287 -0.156 0.000 0.948 81 K CB -0.151 32.253 32.500 -0.161 0.000 0.742 81 K HN 0.325 nan 8.250 nan 0.000 0.458 82 I N 0.913 121.459 120.570 -0.040 0.000 2.163 82 I HA -0.238 3.932 4.170 0.000 0.000 0.240 82 I C 2.185 178.388 176.117 0.142 0.000 1.081 82 I CA 0.896 62.225 61.300 0.048 0.000 1.353 82 I CB -0.865 37.137 38.000 0.004 0.000 1.054 82 I HN 0.231 nan 8.210 nan 0.000 0.407 83 L N 0.434 121.731 121.223 0.123 0.000 2.042 83 L HA -0.201 4.139 4.340 0.000 0.000 0.210 83 L C 2.762 179.654 176.870 0.037 0.000 1.076 83 L CA 1.967 56.901 54.840 0.158 0.000 0.749 83 L CB -0.812 41.312 42.059 0.109 0.000 0.893 83 L HN 0.159 nan 8.230 nan 0.000 0.432 84 S N -0.488 115.206 115.700 -0.009 0.000 2.348 84 S HA -0.232 4.239 4.470 0.000 0.000 0.221 84 S C 1.850 176.452 174.600 0.004 0.000 1.033 84 S CA 1.958 60.137 58.200 -0.034 0.000 1.010 84 S CB -0.509 62.647 63.200 -0.073 0.000 0.891 84 S HN 0.717 nan 8.310 nan 0.000 0.442 85 N N 0.940 119.647 118.700 0.013 0.000 2.223 85 N HA -0.058 4.682 4.740 0.000 0.000 0.185 85 N C 1.820 177.371 175.510 0.069 0.000 1.016 85 N CA 0.988 54.066 53.050 0.047 0.000 0.863 85 N CB -0.173 38.335 38.487 0.035 0.000 0.983 85 N HN 0.299 nan 8.380 nan 0.000 0.429 86 L N 1.253 122.492 121.223 0.027 0.000 1.973 86 L HA -0.087 4.253 4.340 0.000 0.000 0.208 86 L C 2.086 178.863 176.870 -0.154 0.000 1.073 86 L CA 1.576 56.353 54.840 -0.105 0.000 0.746 86 L CB -1.049 40.862 42.059 -0.246 0.000 0.891 86 L HN 0.006 nan 8.230 nan 0.000 0.433 87 V N -0.239 119.551 119.914 -0.206 0.000 2.453 87 V HA -0.362 3.758 4.120 0.000 0.000 0.252 87 V C 2.420 178.500 176.094 -0.024 0.000 1.068 87 V CA 2.225 64.408 62.300 -0.195 0.000 1.070 87 V CB -0.716 31.007 31.823 -0.167 0.000 0.664 87 V HN 0.624 nan 8.190 nan 0.000 0.461 88 Y N -0.049 120.198 120.300 -0.089 0.000 2.242 88 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 88 Y C 2.634 178.492 175.900 -0.070 0.000 1.137 88 Y CA 1.530 59.593 58.100 -0.063 0.000 1.181 88 Y CB 0.044 38.471 38.460 -0.055 0.000 0.989 88 Y HN 0.230 nan 8.280 nan 0.000 0.527 89 Q N -0.655 119.096 119.800 -0.083 0.000 2.234 89 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 89 Q C 1.259 177.038 176.000 -0.368 0.000 0.980 89 Q CA 1.585 57.246 55.803 -0.236 0.000 0.869 89 Q CB -0.435 28.159 28.738 -0.240 0.000 0.912 89 Q HN 0.683 nan 8.270 nan 0.000 0.436 90 Y N 0.316 120.454 120.300 -0.270 0.000 2.466 90 Y HA 0.124 4.674 4.550 0.000 0.000 0.272 90 Y C 0.722 176.489 175.900 -0.222 0.000 1.169 90 Y CA -0.309 57.651 58.100 -0.233 0.000 1.285 90 Y CB 0.337 38.646 38.460 -0.252 0.000 1.078 90 Y HN -0.135 nan 8.280 nan 0.000 0.523 91 K N 0.666 120.958 120.400 -0.181 0.000 2.477 91 K HA 0.031 4.351 4.320 0.000 0.000 0.275 91 K C 1.189 177.708 176.600 -0.134 0.000 1.054 91 K CA 1.371 57.543 56.287 -0.192 0.000 1.135 91 K CB -0.267 32.002 32.500 -0.385 0.000 0.854 91 K HN 0.582 nan 8.250 nan 0.000 0.484 92 G N 2.417 111.173 108.800 -0.073 0.000 2.213 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 92 G C 0.742 175.625 174.900 -0.028 0.000 0.991 92 G CA 0.349 45.418 45.100 -0.052 0.000 0.629 92 G HN 0.767 nan 8.290 nan 0.000 0.517 93 A N 0.028 122.844 122.820 -0.007 0.000 2.167 93 A HA 0.544 4.864 4.320 0.000 0.000 0.214 93 A C 2.571 180.165 177.584 0.015 0.000 1.151 93 A CA 2.185 54.236 52.037 0.025 0.000 0.735 93 A CB -0.423 18.643 19.000 0.110 0.000 0.802 93 A HN 2.490 nan 8.150 nan 0.000 0.467 94 G N -1.644 107.156 108.800 -0.000 0.000 2.184 94 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 94 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 94 G C 0.105 174.994 174.900 -0.019 0.000 0.995 94 G CA -0.041 45.053 45.100 -0.009 0.000 0.651 94 G HN 0.352 nan 8.290 nan 0.000 0.511 95 L N 1.188 122.393 121.223 -0.031 0.000 2.483 95 L HA 0.467 4.807 4.340 0.000 0.000 0.276 95 L C 0.848 177.701 176.870 -0.030 0.000 1.213 95 L CA 0.728 55.539 54.840 -0.049 0.000 0.843 95 L CB 1.305 43.294 42.059 -0.116 0.000 1.107 95 L HN 0.241 nan 8.230 nan 0.000 0.487 96 S N 5.608 121.298 115.700 -0.015 0.000 2.746 96 S HA 0.701 5.171 4.470 0.000 0.000 0.273 96 S C -0.694 173.906 174.600 0.001 0.000 1.172 96 S CA -0.809 57.386 58.200 -0.008 0.000 1.116 96 S CB 0.374 63.571 63.200 -0.006 0.000 1.057 96 S HN 0.544 nan 8.310 nan 0.000 0.483 97 M N 3.014 122.609 119.600 -0.008 0.000 2.325 97 M HA 0.574 5.054 4.480 0.000 0.000 0.285 97 M C -0.512 175.764 176.300 -0.039 0.000 1.119 97 M CA -0.827 54.468 55.300 -0.008 0.000 0.959 97 M CB 1.384 33.988 32.600 0.007 0.000 1.737 97 M HN 0.532 nan 8.290 nan 0.000 0.486 98 G N 1.531 110.318 108.800 -0.022 0.000 2.468 98 G HA2 0.603 4.563 3.960 0.000 0.000 0.315 98 G HA3 0.603 4.563 3.960 0.000 0.000 0.315 98 G C -1.208 173.652 174.900 -0.067 0.000 1.203 98 G CA -0.286 44.792 45.100 -0.038 0.000 0.962 98 G HN 0.711 nan 8.290 nan 0.000 0.476 99 T N 1.968 116.405 114.554 -0.195 0.000 2.887 99 T HA 0.634 4.984 4.350 0.000 0.000 0.288 99 T C -0.454 174.161 174.700 -0.142 0.000 1.021 99 T CA -0.420 61.601 62.100 -0.132 0.000 1.000 99 T CB 1.448 70.255 68.868 -0.102 0.000 1.034 99 T HN 0.405 nan 8.240 nan 0.000 0.467 100 M N 3.898 123.478 119.600 -0.034 0.000 2.190 100 M HA 0.575 5.055 4.480 0.000 0.000 0.312 100 M C -1.601 174.722 176.300 0.039 0.000 0.990 100 M CA -0.578 54.735 55.300 0.021 0.000 0.927 100 M CB 1.005 33.653 32.600 0.079 0.000 1.571 100 M HN 0.429 nan 8.290 nan 0.000 0.427 101 I N 4.455 125.076 120.570 0.085 0.000 2.328 101 I HA 0.358 4.528 4.170 0.000 0.000 0.287 101 I C -1.055 175.157 176.117 0.159 0.000 1.012 101 I CA -0.034 61.328 61.300 0.104 0.000 1.195 101 I CB 0.973 39.038 38.000 0.110 0.000 1.350 101 I HN 0.609 nan 8.210 nan 0.000 0.464 102 C N 4.586 123.958 119.300 0.121 0.000 2.408 102 C HA 0.982 5.442 4.460 0.000 0.000 0.321 102 C C 0.651 175.744 174.990 0.173 0.000 1.245 102 C CA -0.642 58.463 59.018 0.144 0.000 1.523 102 C CB 0.444 28.253 27.740 0.115 0.000 2.178 102 C HN 0.966 nan 8.230 nan 0.000 0.488 103 G N 0.560 109.482 108.800 0.202 0.000 2.645 103 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 103 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 103 G C -2.219 172.853 174.900 0.285 0.000 1.415 103 G CA -0.194 45.061 45.100 0.260 0.000 0.785 103 G HN 0.501 nan 8.290 nan 0.000 0.483 104 Y N 1.448 121.859 120.300 0.185 0.000 2.544 104 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 104 Y C 1.337 177.276 175.900 0.065 0.000 1.089 104 Y CA -0.572 57.611 58.100 0.140 0.000 1.230 104 Y CB 0.527 39.084 38.460 0.162 0.000 1.101 104 Y HN 0.772 nan 8.280 nan 0.000 0.641 105 T N -1.746 112.976 114.554 0.280 0.000 3.000 105 T HA 0.037 4.388 4.350 0.000 0.000 0.233 105 T C 1.110 175.917 174.700 0.178 0.000 1.036 105 T CA 1.314 63.490 62.100 0.127 0.000 1.333 105 T CB -0.162 68.739 68.868 0.055 0.000 1.048 105 T HN 0.490 nan 8.240 nan 0.000 0.425 106 E N 0.828 121.073 120.200 0.074 0.000 4.430 106 E HA -0.287 4.063 4.350 0.000 0.000 0.225 106 E C 1.076 177.698 176.600 0.035 0.000 0.800 106 E CA 1.291 57.729 56.400 0.064 0.000 1.238 106 E CB -2.087 27.663 29.700 0.084 0.000 1.657 106 E HN 1.196 nan 8.360 nan 0.000 0.381 107 G N 0.408 109.241 108.800 0.055 0.000 2.642 107 G HA2 -0.234 3.727 3.960 0.000 0.000 0.231 107 G HA3 -0.234 3.727 3.960 0.000 0.000 0.231 107 G C -2.637 172.034 174.900 -0.382 0.000 1.338 107 G CA -0.394 44.642 45.100 -0.107 0.000 0.883 107 G HN 0.095 nan 8.290 nan 0.000 0.570 108 P HA 0.371 nan 4.420 nan 0.000 0.263 108 P C -0.181 177.052 177.300 -0.113 0.000 1.195 108 P CA 0.754 63.579 63.100 -0.458 0.000 0.762 108 P CB 0.813 32.309 31.700 -0.341 0.000 0.799 109 T N 4.499 119.043 114.554 -0.017 0.000 2.916 109 T HA 0.593 4.943 4.350 0.000 0.000 0.298 109 T C -0.308 174.426 174.700 0.056 0.000 1.031 109 T CA -0.333 61.775 62.100 0.015 0.000 0.993 109 T CB 0.772 69.677 68.868 0.062 0.000 1.045 109 T HN 0.127 nan 8.240 nan 0.000 0.454 110 I N 2.720 123.287 120.570 -0.004 0.000 2.498 110 I HA 0.505 4.675 4.170 0.000 0.000 0.290 110 I C -1.396 174.713 176.117 -0.014 0.000 1.032 110 I CA -0.951 60.406 61.300 0.096 0.000 1.073 110 I CB 1.817 39.946 38.000 0.216 0.000 1.251 110 I HN 0.565 nan 8.210 nan 0.000 0.426 111 Y N 4.792 125.196 120.300 0.173 0.000 2.391 111 Y HA 0.370 4.920 4.550 0.000 0.000 0.341 111 Y C -0.638 175.250 175.900 -0.020 0.000 0.965 111 Y CA -0.692 57.473 58.100 0.108 0.000 1.067 111 Y CB 1.943 40.435 38.460 0.053 0.000 1.199 111 Y HN 0.424 nan 8.280 nan 0.000 0.450 112 Y N 3.313 123.507 120.300 -0.176 0.000 2.320 112 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 112 Y C -1.401 174.414 175.900 -0.143 0.000 1.055 112 Y CA -0.927 56.921 58.100 -0.420 0.000 1.143 112 Y CB 0.911 38.715 38.460 -1.094 0.000 1.193 112 Y HN 0.344 nan 8.280 nan 0.000 0.477 113 V N 7.198 126.668 119.914 -0.740 0.000 2.524 113 V HA 0.280 4.400 4.120 0.000 0.000 0.297 113 V C -1.186 174.537 176.094 -0.618 0.000 1.035 113 V CA -0.744 61.237 62.300 -0.531 0.000 0.867 113 V CB 1.535 33.225 31.823 -0.221 0.000 1.004 113 V HN 0.883 nan 8.190 nan 0.000 0.426 114 D N 2.528 122.604 120.400 -0.541 0.000 2.414 114 D HA 0.366 5.006 4.640 0.000 0.000 0.241 114 D C 1.094 177.317 176.300 -0.129 0.000 1.008 114 D CA -0.141 53.674 54.000 -0.308 0.000 1.001 114 D CB 1.644 42.324 40.800 -0.200 0.000 1.277 114 D HN 0.339 nan 8.370 nan 0.000 0.538 115 S N -0.768 114.886 115.700 -0.076 0.000 2.547 115 S HA -0.129 4.341 4.470 0.000 0.000 0.235 115 S C 0.670 175.265 174.600 -0.009 0.000 0.980 115 S CA 0.483 58.653 58.200 -0.050 0.000 0.941 115 S CB -0.360 62.811 63.200 -0.047 0.000 0.763 115 S HN 0.453 nan 8.310 nan 0.000 0.532 116 D N 1.370 121.780 120.400 0.017 0.000 2.347 116 D HA 0.228 4.868 4.640 0.000 0.000 0.213 116 D C 1.604 177.970 176.300 0.109 0.000 0.985 116 D CA 0.978 55.010 54.000 0.053 0.000 0.879 116 D CB -0.101 40.739 40.800 0.068 0.000 0.919 116 D HN 0.604 nan 8.370 nan 0.000 0.526 117 G N -0.104 108.752 108.800 0.094 0.000 2.179 117 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 117 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 117 G C 0.533 175.463 174.900 0.050 0.000 0.990 117 G CA 0.114 45.302 45.100 0.148 0.000 0.646 117 G HN 0.279 nan 8.290 nan 0.000 0.517 118 T N 0.991 115.576 114.554 0.053 0.000 2.870 118 T HA 0.477 4.827 4.350 0.000 0.000 0.300 118 T C 0.355 175.076 174.700 0.035 0.000 0.989 118 T CA 0.557 62.707 62.100 0.082 0.000 1.139 118 T CB 1.179 70.164 68.868 0.195 0.000 0.920 118 T HN 0.586 nan 8.240 nan 0.000 0.537 119 R N 3.529 124.073 120.500 0.074 0.000 2.502 119 R HA 0.584 4.924 4.340 0.000 0.000 0.298 119 R C -1.739 174.686 176.300 0.208 0.000 1.018 119 R CA -0.597 55.553 56.100 0.084 0.000 0.899 119 R CB 0.621 30.926 30.300 0.008 0.000 1.181 119 R HN 0.556 nan 8.270 nan 0.000 0.444 120 L N 3.507 124.913 121.223 0.304 0.000 2.408 120 L HA 0.535 4.875 4.340 0.000 0.000 0.268 120 L C -0.668 176.415 176.870 0.354 0.000 0.986 120 L CA -0.986 54.049 54.840 0.326 0.000 0.820 120 L CB 2.363 44.609 42.059 0.312 0.000 1.303 120 L HN 0.532 nan 8.230 nan 0.000 0.411 121 K N 1.148 121.686 120.400 0.230 0.000 2.130 121 K HA 0.815 5.136 4.320 0.000 0.000 0.268 121 K C -0.321 176.366 176.600 0.144 0.000 0.983 121 K CA -0.258 55.963 56.287 -0.109 0.000 0.893 121 K CB 1.713 34.004 32.500 -0.347 0.000 1.066 121 K HN 0.796 nan 8.250 nan 0.000 0.450 122 G N 1.652 110.540 108.800 0.148 0.000 2.550 122 G HA2 0.127 4.087 3.960 0.000 0.000 0.293 122 G HA3 0.127 4.087 3.960 0.000 0.000 0.293 122 G C -0.849 173.965 174.900 -0.143 0.000 1.402 122 G CA -0.544 44.499 45.100 -0.096 0.000 0.784 122 G HN 0.597 nan 8.290 nan 0.000 0.482 123 D N -0.989 119.273 120.400 -0.231 0.000 2.324 123 D HA 0.166 4.806 4.640 0.000 0.000 0.212 123 D C 0.372 176.594 176.300 -0.129 0.000 0.984 123 D CA 1.002 54.957 54.000 -0.075 0.000 0.885 123 D CB 0.813 41.611 40.800 -0.003 0.000 0.996 123 D HN 0.177 nan 8.370 nan 0.000 0.505 124 I N -0.030 120.309 120.570 -0.385 0.000 2.533 124 I HA 0.335 4.505 4.170 0.000 0.000 0.290 124 I C -1.022 174.824 176.117 -0.451 0.000 1.056 124 I CA -0.547 60.588 61.300 -0.276 0.000 1.057 124 I CB 2.101 39.939 38.000 -0.270 0.000 1.240 124 I HN -0.289 nan 8.210 nan 0.000 0.423 125 F N 3.934 123.957 119.950 0.121 0.000 2.596 125 F HA 0.585 5.112 4.527 0.000 0.000 0.311 125 F C -0.784 174.991 175.800 -0.041 0.000 1.116 125 F CA -0.590 57.473 58.000 0.106 0.000 0.957 125 F CB 2.066 41.141 39.000 0.124 0.000 1.250 125 F HN 0.311 nan 8.300 nan 0.000 0.444 126 C N 3.096 122.397 119.300 0.002 0.000 2.396 126 C HA 0.837 5.297 4.460 0.000 0.000 0.321 126 C C -0.673 174.294 174.990 -0.039 0.000 1.233 126 C CA -0.918 57.922 59.018 -0.298 0.000 1.440 126 C CB 1.248 28.315 27.740 -1.121 0.000 2.110 126 C HN 0.537 nan 8.230 nan 0.000 0.473 127 V N 3.026 122.967 119.914 0.045 0.000 2.709 127 V HA 1.013 5.133 4.120 0.000 0.000 0.308 127 V C 0.318 176.466 176.094 0.089 0.000 1.062 127 V CA 0.490 62.862 62.300 0.119 0.000 0.901 127 V CB 1.512 33.447 31.823 0.186 0.000 1.003 127 V HN 1.405 nan 8.190 nan 0.000 0.425 128 G N 2.777 111.638 108.800 0.101 0.000 2.355 128 G HA2 0.122 4.082 3.960 0.000 0.000 0.619 128 G HA3 0.122 4.082 3.960 0.000 0.000 0.619 128 G C 0.474 175.440 174.900 0.109 0.000 1.337 128 G CA 0.061 45.218 45.100 0.095 0.000 0.993 128 G HN 1.307 nan 8.290 nan 0.000 0.599 129 S N -1.257 114.517 115.700 0.124 0.000 2.469 129 S HA 0.136 4.606 4.470 0.000 0.000 0.238 129 S C 2.008 176.736 174.600 0.214 0.000 0.998 129 S CA 2.015 60.312 58.200 0.161 0.000 0.957 129 S CB 0.067 63.390 63.200 0.204 0.000 0.764 129 S HN 2.077 nan 8.310 nan 0.000 0.514 130 G N 1.243 110.174 108.800 0.218 0.000 3.277 130 G HA2 0.205 4.165 3.960 0.000 0.000 0.243 130 G HA3 0.205 4.165 3.960 0.000 0.000 0.243 130 G C 1.227 176.266 174.900 0.232 0.000 1.107 130 G CA 0.141 45.447 45.100 0.342 0.000 0.771 130 G HN 0.702 nan 8.290 nan 0.000 0.544 131 Q N 0.885 120.748 119.800 0.104 0.000 2.077 131 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 131 Q C 2.273 178.288 176.000 0.025 0.000 0.989 131 Q CA 2.305 58.112 55.803 0.007 0.000 0.853 131 Q CB -1.388 27.374 28.738 0.040 0.000 0.907 131 Q HN 0.330 nan 8.270 nan 0.000 0.418 132 T N -1.673 112.888 114.554 0.012 0.000 2.803 132 T HA -0.148 4.202 4.350 0.000 0.000 0.269 132 T C 1.432 176.067 174.700 -0.108 0.000 1.052 132 T CA 1.215 63.295 62.100 -0.033 0.000 1.136 132 T CB -0.455 68.257 68.868 -0.261 0.000 0.864 132 T HN 0.305 nan 8.240 nan 0.000 0.467 133 F N 2.282 122.288 119.950 0.093 0.000 2.163 133 F HA 0.338 4.865 4.527 0.000 0.000 0.297 133 F C 2.972 178.805 175.800 0.055 0.000 1.094 133 F CA 0.392 58.435 58.000 0.072 0.000 1.290 133 F CB -1.115 37.924 39.000 0.064 0.000 1.017 133 F HN 0.275 nan 8.300 nan 0.000 0.483 134 A N -1.175 121.754 122.820 0.182 0.000 1.969 134 A HA -0.175 4.145 4.320 0.000 0.000 0.218 134 A C 2.034 179.631 177.584 0.022 0.000 1.169 134 A CA 1.128 53.200 52.037 0.058 0.000 0.635 134 A CB -1.337 17.645 19.000 -0.030 0.000 0.810 134 A HN 0.465 nan 8.150 nan 0.000 0.445 135 Y N -0.042 120.278 120.300 0.034 0.000 2.224 135 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 135 Y C 2.766 178.657 175.900 -0.015 0.000 1.146 135 Y CA 0.634 58.729 58.100 -0.009 0.000 1.182 135 Y CB -0.380 38.061 38.460 -0.032 0.000 0.983 135 Y HN 0.405 nan 8.280 nan 0.000 0.524 136 G N -0.493 108.407 108.800 0.166 0.000 2.446 136 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 136 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 136 G C 1.684 176.622 174.900 0.064 0.000 1.168 136 G CA 1.495 46.651 45.100 0.094 0.000 0.771 136 G HN 0.263 nan 8.290 nan 0.000 0.551 137 V N 0.374 120.325 119.914 0.062 0.000 2.323 137 V HA -0.063 4.057 4.120 0.000 0.000 0.244 137 V C 2.660 178.754 176.094 0.001 0.000 1.041 137 V CA 1.459 63.771 62.300 0.021 0.000 1.025 137 V CB -0.412 31.419 31.823 0.014 0.000 0.656 137 V HN 0.310 nan 8.190 nan 0.000 0.451 138 L N 0.390 121.614 121.223 0.002 0.000 1.994 138 L HA -0.167 4.173 4.340 0.000 0.000 0.208 138 L C 2.149 179.012 176.870 -0.013 0.000 1.071 138 L CA 2.065 56.877 54.840 -0.046 0.000 0.745 138 L CB -0.940 41.084 42.059 -0.057 0.000 0.892 138 L HN 0.298 nan 8.230 nan 0.000 0.431 139 D N -0.943 119.481 120.400 0.039 0.000 2.182 139 D HA -0.144 4.496 4.640 0.000 0.000 0.201 139 D C 2.194 178.513 176.300 0.032 0.000 0.986 139 D CA 1.516 55.534 54.000 0.031 0.000 0.847 139 D CB -0.056 40.758 40.800 0.023 0.000 0.942 139 D HN 0.551 nan 8.370 nan 0.000 0.467 140 S N -0.919 114.793 115.700 0.020 0.000 2.593 140 S HA 0.074 4.544 4.470 0.000 0.000 0.217 140 S C 1.018 175.621 174.600 0.004 0.000 0.966 140 S CA -0.060 58.147 58.200 0.012 0.000 0.914 140 S CB 0.099 63.301 63.200 0.003 0.000 0.776 140 S HN 0.051 nan 8.310 nan 0.000 0.523 141 N N -0.541 118.158 118.700 -0.001 0.000 2.118 141 N HA 0.248 4.989 4.740 0.000 0.000 0.226 141 N C -0.728 174.745 175.510 -0.061 0.000 1.305 141 N CA -0.435 52.597 53.050 -0.030 0.000 0.890 141 N CB 0.373 38.838 38.487 -0.037 0.000 1.118 141 N HN 0.486 nan 8.380 nan 0.000 0.511 142 Y N 1.769 121.982 120.300 -0.146 0.000 2.425 142 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 142 Y C -0.571 175.291 175.900 -0.064 0.000 1.157 142 Y CA 0.136 58.126 58.100 -0.184 0.000 1.372 142 Y CB 0.459 38.785 38.460 -0.222 0.000 1.253 142 Y HN -0.251 nan 8.280 nan 0.000 0.536 143 K N 6.128 125.971 120.400 -0.928 0.000 2.525 143 K HA 0.063 4.384 4.320 0.000 0.000 0.254 143 K C -0.366 175.835 176.600 -0.665 0.000 0.934 143 K CA -0.671 55.302 56.287 -0.523 0.000 0.802 143 K CB 0.594 32.961 32.500 -0.222 0.000 1.295 143 K HN 0.842 nan 8.250 nan 0.000 0.433 144 W N 3.759 124.848 121.300 -0.351 0.000 2.468 144 W HA -0.071 4.589 4.660 0.000 0.000 0.262 144 W C -0.749 175.770 176.519 -0.000 0.000 1.241 144 W CA 1.287 58.581 57.345 -0.085 0.000 1.232 144 W CB 0.547 30.048 29.460 0.068 0.000 1.124 144 W HN 0.519 nan 8.180 nan 0.000 0.597 145 D N 1.948 122.324 120.400 -0.040 0.000 2.894 145 D HA 0.100 4.740 4.640 0.000 0.000 0.248 145 D C -0.270 176.009 176.300 -0.035 0.000 1.291 145 D CA -0.017 53.965 54.000 -0.030 0.000 0.840 145 D CB 0.225 41.064 40.800 0.065 0.000 1.044 145 D HN -0.035 nan 8.370 nan 0.000 0.484 146 L N 1.116 122.332 121.223 -0.012 0.000 2.399 146 L HA 0.154 4.494 4.340 0.000 0.000 0.266 146 L C 0.980 177.953 176.870 0.171 0.000 1.114 146 L CA -0.317 54.545 54.840 0.037 0.000 0.804 146 L CB 1.336 43.370 42.059 -0.042 0.000 1.146 146 L HN -0.023 nan 8.230 nan 0.000 0.451 147 S N 0.766 116.526 115.700 0.099 0.000 2.584 147 S HA 0.259 4.729 4.470 0.000 0.000 0.273 147 S C 1.253 175.960 174.600 0.179 0.000 1.311 147 S CA -0.832 57.437 58.200 0.114 0.000 1.034 147 S CB 1.147 64.369 63.200 0.037 0.000 0.939 147 S HN 0.341 nan 8.310 nan 0.000 0.513 148 V N 1.764 121.797 119.914 0.197 0.000 2.439 148 V HA -0.224 3.896 4.120 0.000 0.000 0.253 148 V C 2.702 178.739 176.094 -0.094 0.000 1.074 148 V CA 2.465 64.816 62.300 0.084 0.000 1.076 148 V CB -1.150 30.667 31.823 -0.010 0.000 0.664 148 V HN 1.044 nan 8.190 nan 0.000 0.461 149 E N -0.247 119.926 120.200 -0.044 0.000 2.072 149 E HA -0.217 4.133 4.350 0.000 0.000 0.190 149 E C 1.840 178.412 176.600 -0.046 0.000 0.982 149 E CA 1.350 57.712 56.400 -0.065 0.000 0.803 149 E CB -0.008 29.670 29.700 -0.036 0.000 0.755 149 E HN 0.616 nan 8.360 nan 0.000 0.453 150 D N 0.140 120.522 120.400 -0.029 0.000 2.183 150 D HA -0.064 4.576 4.640 0.000 0.000 0.203 150 D C 1.695 177.992 176.300 -0.005 0.000 0.969 150 D CA 1.092 55.086 54.000 -0.010 0.000 0.842 150 D CB -0.196 40.586 40.800 -0.029 0.000 0.957 150 D HN 0.234 nan 8.370 nan 0.000 0.484 151 A N 0.694 123.454 122.820 -0.100 0.000 1.858 151 A HA -0.118 4.202 4.320 0.000 0.000 0.216 151 A C 2.297 179.841 177.584 -0.067 0.000 1.190 151 A CA 0.881 52.810 52.037 -0.181 0.000 0.617 151 A CB -0.895 17.588 19.000 -0.862 0.000 0.827 151 A HN 0.205 nan 8.150 nan 0.000 0.443 152 L N -2.068 119.047 121.223 -0.179 0.000 2.081 152 L HA -0.240 4.100 4.340 0.000 0.000 0.212 152 L C 2.600 179.431 176.870 -0.064 0.000 1.080 152 L CA 1.982 56.723 54.840 -0.166 0.000 0.754 152 L CB -0.515 41.375 42.059 -0.282 0.000 0.893 152 L HN 0.659 nan 8.230 nan 0.000 0.433 153 Y N -0.019 120.211 120.300 -0.117 0.000 2.184 153 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 153 Y C 2.350 178.217 175.900 -0.054 0.000 1.129 153 Y CA 1.296 59.339 58.100 -0.097 0.000 1.144 153 Y CB -0.033 38.369 38.460 -0.097 0.000 0.995 153 Y HN 0.023 nan 8.280 nan 0.000 0.513 154 L N 0.543 121.789 121.223 0.038 0.000 2.012 154 L HA -0.080 4.261 4.340 0.000 0.000 0.210 154 L C 2.372 179.208 176.870 -0.056 0.000 1.073 154 L CA 2.398 57.216 54.840 -0.036 0.000 0.748 154 L CB -1.385 40.634 42.059 -0.067 0.000 0.891 154 L HN 0.330 nan 8.230 nan 0.000 0.431 155 G N -0.798 108.059 108.800 0.096 0.000 2.480 155 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 155 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 155 G C 1.693 176.585 174.900 -0.013 0.000 1.200 155 G CA 0.878 46.075 45.100 0.161 0.000 0.782 155 G HN 0.433 nan 8.290 nan 0.000 0.554 156 K N 0.241 120.574 120.400 -0.112 0.000 2.074 156 K HA -0.209 4.111 4.320 0.000 0.000 0.209 156 K C 2.591 179.053 176.600 -0.230 0.000 1.048 156 K CA 1.655 57.834 56.287 -0.179 0.000 0.926 156 K CB -0.127 32.190 32.500 -0.304 0.000 0.713 156 K HN 0.169 nan 8.250 nan 0.000 0.444 157 R N 0.693 120.960 120.500 -0.388 0.000 2.092 157 R HA 0.005 4.345 4.340 0.000 0.000 0.231 157 R C 2.096 178.331 176.300 -0.109 0.000 1.119 157 R CA 1.894 57.795 56.100 -0.332 0.000 0.970 157 R CB -0.539 29.469 30.300 -0.488 0.000 0.864 157 R HN 0.110 nan 8.270 nan 0.000 0.440 158 S N 0.359 116.016 115.700 -0.072 0.000 2.368 158 S HA -0.038 4.433 4.470 0.000 0.000 0.224 158 S C 1.753 176.375 174.600 0.038 0.000 1.029 158 S CA 1.134 59.334 58.200 -0.001 0.000 0.988 158 S CB -0.189 63.012 63.200 0.002 0.000 0.838 158 S HN 0.209 nan 8.310 nan 0.000 0.462 159 I N 1.325 121.911 120.570 0.026 0.000 2.226 159 I HA -0.118 4.052 4.170 0.000 0.000 0.245 159 I C 2.269 178.419 176.117 0.055 0.000 1.100 159 I CA 0.948 62.276 61.300 0.046 0.000 1.374 159 I CB -1.214 36.812 38.000 0.044 0.000 1.057 159 I HN 0.273 nan 8.210 nan 0.000 0.413 160 L N 1.561 122.810 121.223 0.043 0.000 2.012 160 L HA -0.176 4.164 4.340 0.000 0.000 0.210 160 L C 2.660 179.638 176.870 0.180 0.000 1.073 160 L CA 2.287 57.176 54.840 0.082 0.000 0.748 160 L CB -0.880 41.223 42.059 0.074 0.000 0.891 160 L HN 0.208 nan 8.230 nan 0.000 0.431 161 A N -0.572 122.372 122.820 0.206 0.000 1.892 161 A HA -0.227 4.093 4.320 0.000 0.000 0.218 161 A C 2.443 180.125 177.584 0.163 0.000 1.188 161 A CA 2.365 54.556 52.037 0.256 0.000 0.631 161 A CB -1.287 17.811 19.000 0.163 0.000 0.822 161 A HN 0.611 nan 8.150 nan 0.000 0.447 162 A N -0.444 122.452 122.820 0.126 0.000 1.898 162 A HA 0.224 4.544 4.320 0.000 0.000 0.216 162 A C 2.510 180.064 177.584 -0.050 0.000 1.181 162 A CA 1.954 54.035 52.037 0.073 0.000 0.620 162 A CB -1.036 18.062 19.000 0.163 0.000 0.819 162 A HN 1.147 nan 8.150 nan 0.000 0.442 163 A N -0.954 121.866 122.820 -0.000 0.000 1.978 163 A HA -0.201 4.119 4.320 0.000 0.000 0.220 163 A C 2.021 179.542 177.584 -0.104 0.000 1.170 163 A CA 2.233 54.243 52.037 -0.046 0.000 0.636 163 A CB -0.779 18.205 19.000 -0.026 0.000 0.810 163 A HN 0.760 nan 8.150 nan 0.000 0.448 164 H N -0.691 118.263 119.070 -0.193 0.000 2.333 164 H HA 0.050 4.606 4.556 0.000 0.000 0.302 164 H C 2.218 177.361 175.328 -0.309 0.000 1.075 164 H CA 1.747 57.634 56.048 -0.268 0.000 1.348 164 H CB 0.036 29.719 29.762 -0.132 0.000 1.393 164 H HN 0.230 nan 8.280 nan 0.000 0.509 165 R N 0.364 120.550 120.500 -0.524 0.000 2.100 165 R HA 0.024 4.364 4.340 0.000 0.000 0.220 165 R C 0.042 175.916 176.300 -0.710 0.000 1.091 165 R CA 0.594 56.211 56.100 -0.806 0.000 0.986 165 R CB -0.605 28.897 30.300 -1.331 0.000 0.888 165 R HN 0.365 nan 8.270 nan 0.000 0.444 166 D N 0.485 120.522 120.400 -0.605 0.000 2.325 166 D HA 0.178 4.818 4.640 0.000 0.000 0.251 166 D C 0.737 176.889 176.300 -0.247 0.000 1.196 166 D CA 0.001 53.851 54.000 -0.249 0.000 0.866 166 D CB 1.492 42.301 40.800 0.015 0.000 1.101 166 D HN 0.091 nan 8.370 nan 0.000 0.476 167 A N 3.894 126.506 122.820 -0.346 0.000 2.019 167 A HA -0.179 4.141 4.320 0.000 0.000 0.219 167 A C 1.039 178.329 177.584 -0.491 0.000 1.164 167 A CA 1.027 52.773 52.037 -0.483 0.000 0.644 167 A CB -0.522 18.082 19.000 -0.661 0.000 0.805 167 A HN 0.675 nan 8.150 nan 0.000 0.449 168 Y N 0.113 120.400 120.300 -0.022 0.000 2.470 168 Y HA 0.343 4.893 4.550 0.000 0.000 0.284 168 Y C 0.541 176.437 175.900 -0.008 0.000 1.188 168 Y CA -0.488 57.607 58.100 -0.009 0.000 1.269 168 Y CB -0.114 38.358 38.460 0.020 0.000 1.094 168 Y HN 0.083 nan 8.280 nan 0.000 0.518 169 S N -0.758 114.971 115.700 0.049 0.000 2.548 169 S HA 0.855 5.325 4.470 0.000 0.000 0.286 169 S C 0.224 174.807 174.600 -0.028 0.000 1.098 169 S CA -0.280 57.940 58.200 0.034 0.000 0.930 169 S CB 2.176 65.406 63.200 0.050 0.000 1.070 169 S HN 0.477 nan 8.310 nan 0.000 0.480 170 G N 0.066 108.855 108.800 -0.018 0.000 2.351 170 G HA2 0.521 4.481 3.960 0.000 0.000 0.279 170 G HA3 0.521 4.481 3.960 0.000 0.000 0.279 170 G C 0.201 175.084 174.900 -0.028 0.000 1.297 170 G CA 0.308 45.382 45.100 -0.044 0.000 0.886 170 G HN 1.736 nan 8.290 nan 0.000 0.493 171 G N -0.833 107.941 108.800 -0.043 0.000 4.315 171 G HA2 0.294 4.254 3.960 0.000 0.000 0.280 171 G HA3 0.294 4.254 3.960 0.000 0.000 0.280 171 G C 0.840 175.737 174.900 -0.005 0.000 1.649 171 G CA 1.764 46.847 45.100 -0.028 0.000 1.108 171 G HN 2.765 nan 8.290 nan 0.000 0.667 172 S N -1.527 114.183 115.700 0.017 0.000 2.705 172 S HA 0.796 5.266 4.470 0.000 0.000 0.280 172 S C -1.013 173.627 174.600 0.067 0.000 1.174 172 S CA -0.035 58.190 58.200 0.042 0.000 0.823 172 S CB 2.301 65.523 63.200 0.038 0.000 1.162 172 S HN 1.553 nan 8.310 nan 0.000 0.487 173 V N 1.083 121.062 119.914 0.107 0.000 2.628 173 V HA 0.566 4.686 4.120 0.000 0.000 0.306 173 V C -0.710 175.490 176.094 0.177 0.000 1.045 173 V CA -0.738 61.645 62.300 0.140 0.000 0.905 173 V CB 1.389 33.300 31.823 0.147 0.000 0.997 173 V HN 0.944 nan 8.190 nan 0.000 0.436 174 N N 3.264 122.083 118.700 0.197 0.000 2.354 174 N HA 0.717 5.457 4.740 0.000 0.000 0.287 174 N C -1.396 174.292 175.510 0.296 0.000 1.016 174 N CA -0.594 52.616 53.050 0.267 0.000 0.871 174 N CB 2.061 40.745 38.487 0.329 0.000 1.299 174 N HN 0.515 nan 8.380 nan 0.000 0.482 175 L N 2.543 123.887 121.223 0.202 0.000 2.334 175 L HA 0.595 4.936 4.340 0.000 0.000 0.273 175 L C -1.288 175.661 176.870 0.132 0.000 1.013 175 L CA -0.711 54.245 54.840 0.194 0.000 0.816 175 L CB 1.062 43.203 42.059 0.137 0.000 1.278 175 L HN 0.508 nan 8.230 nan 0.000 0.431 176 Y N 0.109 120.558 120.300 0.250 0.000 2.544 176 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 176 Y C -0.687 175.428 175.900 0.359 0.000 1.062 176 Y CA -0.728 57.572 58.100 0.334 0.000 1.023 176 Y CB 1.871 40.453 38.460 0.202 0.000 1.308 176 Y HN 0.465 nan 8.280 nan 0.000 0.457 177 H N 1.936 121.317 119.070 0.519 0.000 2.589 177 H HA 0.762 5.318 4.556 0.000 0.000 0.351 177 H C -1.881 173.703 175.328 0.428 0.000 1.074 177 H CA -0.910 55.374 56.048 0.395 0.000 1.203 177 H CB 1.520 31.532 29.762 0.418 0.000 1.558 177 H HN 0.507 nan 8.280 nan 0.000 0.522 178 V N 5.254 125.377 119.914 0.347 0.000 2.409 178 V HA 0.264 4.384 4.120 0.000 0.000 0.291 178 V C 0.232 176.453 176.094 0.211 0.000 1.020 178 V CA -0.463 62.008 62.300 0.284 0.000 0.848 178 V CB 1.397 33.443 31.823 0.371 0.000 0.990 178 V HN 0.923 nan 8.190 nan 0.000 0.430 179 T N -0.009 114.591 114.554 0.077 0.000 2.907 179 T HA 0.443 4.793 4.350 0.000 0.000 0.290 179 T C 0.704 175.162 174.700 -0.402 0.000 1.066 179 T CA -0.613 61.451 62.100 -0.060 0.000 1.012 179 T CB 2.053 70.794 68.868 -0.212 0.000 1.184 179 T HN 0.525 nan 8.240 nan 0.000 0.522 180 E N 0.094 119.509 120.200 -1.307 0.000 2.333 180 E HA -0.102 4.248 4.350 0.000 0.000 0.198 180 E C 0.191 176.704 176.600 -0.146 0.000 1.007 180 E CA 0.690 56.523 56.400 -0.945 0.000 0.845 180 E CB 0.117 29.258 29.700 -0.931 0.000 0.766 180 E HN 0.523 nan 8.360 nan 0.000 0.507 184 W N -0.266 121.025 121.300 -0.015 0.000 2.448 184 W HA 0.798 5.458 4.660 0.000 0.000 0.339 184 W C -1.094 175.486 176.519 0.100 0.000 1.124 184 W CA -1.259 56.148 57.345 0.104 0.000 1.262 184 W CB 0.712 30.288 29.460 0.194 0.000 1.251 184 W HN 0.369 nan 8.180 nan 0.000 0.597 185 I N 2.794 123.691 120.570 0.544 0.000 2.466 185 I HA 0.121 4.291 4.170 0.000 0.000 0.289 185 I C -0.811 175.523 176.117 0.362 0.000 1.026 185 I CA -1.192 60.303 61.300 0.325 0.000 1.078 185 I CB 1.576 39.607 38.000 0.052 0.000 1.249 185 I HN 0.320 nan 8.210 nan 0.000 0.429 186 Y N 5.734 126.117 120.300 0.137 0.000 2.425 186 Y HA 0.130 4.680 4.550 0.000 0.000 0.331 186 Y C 0.456 176.156 175.900 -0.334 0.000 1.157 186 Y CA 0.204 58.124 58.100 -0.301 0.000 1.372 186 Y CB 0.258 38.584 38.460 -0.223 0.000 1.253 186 Y HN 0.456 nan 8.280 nan 0.000 0.536 187 H N 4.752 123.487 119.070 -0.559 0.000 2.505 187 H HA 0.318 4.874 4.556 0.000 0.000 0.260 187 H C 0.743 175.724 175.328 -0.578 0.000 1.168 187 H CA 0.421 56.231 56.048 -0.396 0.000 0.945 187 H CB -0.038 29.663 29.762 -0.102 0.000 1.800 187 H HN 0.955 nan 8.280 nan 0.000 0.586 188 G N 1.663 109.654 108.800 -1.350 0.000 2.781 188 G HA2 -0.250 3.710 3.960 0.000 0.000 0.683 188 G HA3 -0.250 3.710 3.960 0.000 0.000 0.683 188 G C -0.513 173.902 174.900 -0.808 0.000 1.390 188 G CA -0.585 43.865 45.100 -1.082 0.000 0.850 188 G HN 0.455 nan 8.290 nan 0.000 0.557 189 N N 0.545 118.899 118.700 -0.576 0.000 2.476 189 N HA 0.317 5.057 4.740 0.000 0.000 0.257 189 N C -0.756 174.459 175.510 -0.491 0.000 0.970 189 N CA -0.530 52.339 53.050 -0.301 0.000 0.938 189 N CB 0.419 38.891 38.487 -0.024 0.000 1.144 189 N HN 0.579 nan 8.380 nan 0.000 0.500 190 H N 2.074 121.150 119.070 0.010 0.000 2.690 190 H HA 0.077 4.633 4.556 0.000 0.000 0.280 190 H C -0.392 174.944 175.328 0.013 0.000 1.138 190 H CA -0.525 55.526 56.048 0.006 0.000 1.241 190 H CB 0.733 30.491 29.762 -0.007 0.000 1.394 190 H HN 0.594 nan 8.280 nan 0.000 0.489 191 D N 3.256 123.700 120.400 0.074 0.000 2.472 191 D HA -0.074 4.566 4.640 0.000 0.000 0.248 191 D C 1.155 177.491 176.300 0.061 0.000 1.174 191 D CA 0.075 54.107 54.000 0.053 0.000 0.883 191 D CB 1.287 42.111 40.800 0.041 0.000 1.149 191 D HN 0.191 nan 8.370 nan 0.000 0.488 192 V N 4.711 124.643 119.914 0.030 0.000 2.594 192 V HA -0.177 3.943 4.120 0.000 0.000 0.253 192 V C 2.516 178.602 176.094 -0.013 0.000 1.069 192 V CA 1.932 64.233 62.300 0.001 0.000 1.082 192 V CB -0.625 31.172 31.823 -0.043 0.000 0.680 192 V HN 0.783 nan 8.190 nan 0.000 0.469 193 G N -0.185 108.619 108.800 0.007 0.000 2.485 193 G HA2 -0.241 3.719 3.960 0.000 0.000 0.221 193 G HA3 -0.241 3.719 3.960 0.000 0.000 0.221 193 G C 1.437 176.428 174.900 0.153 0.000 1.115 193 G CA 1.201 46.329 45.100 0.046 0.000 0.751 193 G HN 0.615 nan 8.290 nan 0.000 0.567 194 E N -1.257 119.028 120.200 0.141 0.000 2.399 194 E HA 0.198 4.548 4.350 0.000 0.000 0.205 194 E C 2.001 178.697 176.600 0.159 0.000 0.906 194 E CA -0.447 56.078 56.400 0.207 0.000 0.998 194 E CB 0.001 29.792 29.700 0.153 0.000 1.002 194 E HN 0.221 nan 8.360 nan 0.000 0.501 195 L N 0.774 122.053 121.223 0.094 0.000 2.131 195 L HA -0.054 4.286 4.340 0.000 0.000 0.210 195 L C 1.845 178.704 176.870 -0.018 0.000 1.092 195 L CA 1.537 56.408 54.840 0.050 0.000 0.759 195 L CB -0.428 41.657 42.059 0.044 0.000 0.903 195 L HN 0.135 nan 8.230 nan 0.000 0.435 196 F N -0.981 118.823 119.950 -0.244 0.000 2.075 196 F HA -0.234 4.293 4.527 0.000 0.000 0.297 196 F C 1.898 177.462 175.800 -0.394 0.000 1.113 196 F CA 1.907 59.611 58.000 -0.493 0.000 1.218 196 F CB -0.551 37.944 39.000 -0.842 0.000 0.984 196 F HN 0.117 nan 8.300 nan 0.000 0.472 197 W N 1.049 122.310 121.300 -0.065 0.000 2.355 197 W HA -0.171 4.489 4.660 0.000 0.000 0.309 197 W C 2.687 179.121 176.519 -0.141 0.000 1.206 197 W CA 1.404 58.681 57.345 -0.115 0.000 1.284 197 W CB -0.643 28.834 29.460 0.029 0.000 1.145 197 W HN -0.069 nan 8.180 nan 0.000 0.502 198 K N 0.724 121.213 120.400 0.148 0.000 1.987 198 K HA -0.257 4.063 4.320 0.000 0.000 0.216 198 K C 1.753 178.365 176.600 0.020 0.000 1.051 198 K CA 2.475 58.810 56.287 0.080 0.000 0.942 198 K CB -0.761 31.785 32.500 0.076 0.000 0.722 198 K HN 0.015 nan 8.250 nan 0.000 0.444 199 V N 1.996 121.894 119.914 -0.026 0.000 2.324 199 V HA -0.283 3.837 4.120 0.000 0.000 0.250 199 V C 2.609 178.681 176.094 -0.037 0.000 1.060 199 V CA 2.255 64.553 62.300 -0.004 0.000 1.042 199 V CB -0.594 31.227 31.823 -0.003 0.000 0.650 199 V HN 0.470 nan 8.190 nan 0.000 0.450 200 K N -0.038 120.257 120.400 -0.174 0.000 2.009 200 K HA -0.280 4.040 4.320 0.000 0.000 0.210 200 K C 2.282 178.873 176.600 -0.015 0.000 1.049 200 K CA 2.222 58.432 56.287 -0.128 0.000 0.929 200 K CB -0.181 32.134 32.500 -0.309 0.000 0.714 200 K HN 0.616 nan 8.250 nan 0.000 0.440 201 E N 0.593 120.803 120.200 0.016 0.000 2.023 201 E HA -0.219 4.131 4.350 0.000 0.000 0.196 201 E C 1.631 178.239 176.600 0.014 0.000 1.003 201 E CA 1.667 58.087 56.400 0.033 0.000 0.809 201 E CB 0.050 29.779 29.700 0.048 0.000 0.755 201 E HN 0.372 nan 8.360 nan 0.000 0.449 202 E N -0.331 119.875 120.200 0.011 0.000 2.347 202 E HA -0.151 4.200 4.350 0.000 0.000 0.196 202 E C 1.676 178.269 176.600 -0.013 0.000 1.008 202 E CA 0.763 57.161 56.400 -0.003 0.000 0.852 202 E CB 0.150 29.849 29.700 -0.002 0.000 0.783 202 E HN 0.325 nan 8.360 nan 0.000 0.505 203 E N -1.061 119.138 120.200 -0.002 0.000 2.434 203 E HA 0.044 4.394 4.350 0.000 0.000 0.207 203 E C 1.116 177.704 176.600 -0.020 0.000 0.929 203 E CA 0.620 57.014 56.400 -0.010 0.000 1.001 203 E CB 0.600 30.313 29.700 0.022 0.000 1.016 203 E HN 0.204 nan 8.360 nan 0.000 0.502 204 G N 1.376 110.169 108.800 -0.011 0.000 2.179 204 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 204 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 204 G C 0.442 175.331 174.900 -0.020 0.000 0.977 204 G CA 0.664 45.758 45.100 -0.009 0.000 0.641 204 G HN 0.501 nan 8.290 nan 0.000 0.533 205 S N -0.916 114.754 115.700 -0.050 0.000 2.641 205 S HA 0.641 5.111 4.470 0.000 0.000 0.261 205 S C 0.725 175.298 174.600 -0.046 0.000 1.257 205 S CA 0.394 58.514 58.200 -0.134 0.000 0.983 205 S CB 0.524 63.552 63.200 -0.287 0.000 0.990 205 S HN 1.258 nan 8.310 nan 0.000 0.572 206 F N -0.410 119.487 119.950 -0.089 0.000 3.093 206 F HA -0.201 4.326 4.527 0.000 0.000 0.287 206 F C 1.255 177.048 175.800 -0.011 0.000 0.882 206 F CA 0.550 58.504 58.000 -0.077 0.000 1.063 206 F CB -2.636 36.206 39.000 -0.263 0.000 1.097 206 F HN 0.819 nan 8.300 nan 0.000 0.604 207 N N 0.689 119.453 118.700 0.107 0.000 2.192 207 N HA -0.240 4.500 4.740 0.000 0.000 0.188 207 N C 1.668 177.256 175.510 0.130 0.000 1.013 207 N CA 1.904 55.013 53.050 0.097 0.000 0.863 207 N CB -0.160 38.356 38.487 0.049 0.000 0.990 207 N HN 0.528 nan 8.380 nan 0.000 0.430 208 N N -0.204 118.586 118.700 0.150 0.000 2.013 208 N HA -0.126 4.614 4.740 0.000 0.000 0.195 208 N C -0.365 175.252 175.510 0.179 0.000 1.051 208 N CA 1.054 54.196 53.050 0.153 0.000 0.851 208 N CB -0.464 38.123 38.487 0.165 0.000 1.044 208 N HN 0.012 nan 8.380 nan 0.000 0.422 209 V N 1.827 121.885 119.914 0.240 0.000 2.790 209 V HA -0.126 3.994 4.120 0.000 0.000 0.304 209 V C 0.694 176.942 176.094 0.257 0.000 1.142 209 V CA 0.240 62.689 62.300 0.249 0.000 1.282 209 V CB -0.071 31.935 31.823 0.304 0.000 0.877 209 V HN 0.222 nan 8.190 nan 0.000 0.504 210 I N 3.912 124.624 120.570 0.237 0.000 2.365 210 I HA 0.677 4.847 4.170 0.000 0.000 0.291 210 I C 0.678 176.964 176.117 0.281 0.000 1.004 210 I CA 0.744 62.169 61.300 0.208 0.000 1.311 210 I CB 0.801 38.879 38.000 0.131 0.000 1.401 210 I HN 0.840 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.928 108.800 0.213 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.147 45.100 0.079 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925