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 1ryp_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKRVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTRKEGP TIYYVDSDGT RLKGDIFCVG SGQTFAYGVL DSNYKWDLSV DATA SEQUENCE EDALYLGKRS ILAAAHRDAY SGGSVNLYHV TEDGWIYHGN HDVGELFWKV DATA SEQUENCE KEEEGSFNNV IG 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 0.000 174.757 174.700 0.095 0.000 1.109 1 T CA 0.000 62.153 62.100 0.088 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.446 117.047 114.554 0.078 0.000 2.991 2 T HA 0.775 5.125 4.350 -0.000 0.000 0.303 2 T C -0.553 174.183 174.700 0.060 0.000 1.015 2 T CA -0.881 61.263 62.100 0.074 0.000 1.007 2 T CB 1.699 70.616 68.868 0.082 0.000 1.034 2 T HN 0.902 nan 8.240 nan 0.000 0.446 3 T N 1.807 116.391 114.554 0.051 0.000 2.912 3 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 3 T C -0.956 173.770 174.700 0.044 0.000 1.052 3 T CA -0.997 61.137 62.100 0.057 0.000 0.996 3 T CB 1.615 70.521 68.868 0.064 0.000 1.070 3 T HN 0.615 nan 8.240 nan 0.000 0.465 4 L N -0.731 120.532 121.223 0.067 0.000 2.469 4 L HA 1.039 5.379 4.340 -0.000 0.000 0.256 4 L C -1.565 175.388 176.870 0.138 0.000 1.006 4 L CA -1.385 53.504 54.840 0.082 0.000 0.832 4 L CB 1.084 43.176 42.059 0.055 0.000 1.421 4 L HN 1.257 nan 8.230 nan 0.000 0.410 5 A N 2.094 125.029 122.820 0.192 0.000 2.488 5 A HA 0.835 5.154 4.320 -0.000 0.000 0.295 5 A C -1.446 176.283 177.584 0.243 0.000 1.045 5 A CA -0.376 51.759 52.037 0.164 0.000 0.703 5 A CB 1.306 20.408 19.000 0.171 0.000 1.271 5 A HN 1.057 nan 8.150 nan 0.000 0.400 6 F N -0.249 119.762 119.950 0.102 0.000 2.601 6 F HA 0.842 5.369 4.527 0.000 0.000 0.309 6 F C -0.471 175.460 175.800 0.217 0.000 1.089 6 F CA -0.993 57.048 58.000 0.070 0.000 0.940 6 F CB 1.539 40.517 39.000 -0.036 0.000 1.273 6 F HN 0.585 nan 8.300 nan 0.000 0.450 7 R N 2.390 123.129 120.500 0.398 0.000 2.368 7 R HA 0.695 5.035 4.340 -0.000 0.000 0.302 7 R C -1.380 175.297 176.300 0.627 0.000 1.002 7 R CA -0.486 55.859 56.100 0.410 0.000 0.929 7 R CB 1.145 31.654 30.300 0.347 0.000 1.073 7 R HN 0.774 nan 8.270 nan 0.000 0.464 8 F N -0.479 119.415 119.950 -0.093 0.000 3.090 8 F HA 0.216 4.743 4.527 0.000 0.000 0.324 8 F C 0.951 176.010 175.800 -1.235 0.000 1.189 8 F CA -1.013 56.574 58.000 -0.690 0.000 0.907 8 F CB 0.531 39.412 39.000 -0.198 0.000 1.445 8 F HN 0.362 nan 8.300 nan 0.000 0.500 9 Q N 1.212 120.084 119.800 -1.546 0.000 2.047 9 Q HA -0.123 4.217 4.340 -0.000 0.000 0.211 9 Q C 1.384 176.949 176.000 -0.724 0.000 1.005 9 Q CA 2.761 57.973 55.803 -0.985 0.000 0.866 9 Q CB -1.094 27.343 28.738 -0.502 0.000 0.938 9 Q HN 1.081 nan 8.270 nan 0.000 0.414 10 G N -0.626 107.520 108.800 -1.090 0.000 3.383 10 G HA2 0.440 4.400 3.960 -0.000 0.000 0.251 10 G HA3 0.440 4.400 3.960 -0.000 0.000 0.251 10 G C 0.421 175.112 174.900 -0.348 0.000 1.203 10 G CA 0.515 45.281 45.100 -0.558 0.000 0.852 10 G HN 0.802 nan 8.290 nan 0.000 0.531 11 G N -0.208 108.225 108.800 -0.612 0.000 2.348 11 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.199 11 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.199 11 G C -0.938 173.912 174.900 -0.084 0.000 1.235 11 G CA -0.475 44.541 45.100 -0.140 0.000 1.264 11 G HN 0.467 nan 8.290 nan 0.000 0.543 12 I N 0.969 121.692 120.570 0.255 0.000 2.730 12 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 12 I C -0.659 175.623 176.117 0.274 0.000 1.089 12 I CA -1.041 60.411 61.300 0.252 0.000 1.041 12 I CB 2.107 40.200 38.000 0.155 0.000 1.235 12 I HN 0.328 nan 8.210 nan 0.000 0.423 13 I N 5.402 125.876 120.570 -0.160 0.000 2.404 13 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 13 I C -0.359 175.633 176.117 -0.208 0.000 0.992 13 I CA -0.774 60.339 61.300 -0.313 0.000 1.149 13 I CB 1.781 39.170 38.000 -1.019 0.000 1.315 13 I HN 0.130 nan 8.210 nan 0.000 0.446 14 V N 5.131 125.062 119.914 0.029 0.000 2.483 14 V HA 0.815 4.935 4.120 -0.000 0.000 0.297 14 V C -0.092 176.093 176.094 0.151 0.000 1.027 14 V CA -0.556 61.793 62.300 0.082 0.000 0.855 14 V CB 1.773 33.645 31.823 0.081 0.000 0.995 14 V HN 0.896 nan 8.190 nan 0.000 0.424 15 A N 4.684 127.582 122.820 0.129 0.000 2.422 15 A HA 0.996 5.316 4.320 -0.000 0.000 0.302 15 A C -0.871 176.783 177.584 0.118 0.000 1.041 15 A CA -0.526 51.595 52.037 0.140 0.000 0.708 15 A CB 2.126 21.193 19.000 0.111 0.000 1.257 15 A HN 1.632 nan 8.150 nan 0.000 0.414 16 V N -0.159 119.830 119.914 0.125 0.000 3.188 16 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 16 V C -0.666 175.482 176.094 0.091 0.000 1.232 16 V CA -0.623 61.735 62.300 0.096 0.000 1.043 16 V CB 1.895 33.772 31.823 0.090 0.000 1.068 16 V HN 1.033 nan 8.190 nan 0.000 0.439 17 D N 1.353 121.795 120.400 0.069 0.000 2.507 17 D HA 0.490 5.130 4.640 -0.000 0.000 0.280 17 D C 0.367 176.699 176.300 0.053 0.000 1.219 17 D CA 0.165 54.199 54.000 0.056 0.000 1.085 17 D CB 1.801 42.626 40.800 0.042 0.000 1.134 17 D HN 1.371 nan 8.370 nan 0.000 0.583 18 S N -1.762 113.959 115.700 0.035 0.000 2.949 18 S HA 0.192 4.662 4.470 -0.000 0.000 0.246 18 S C -0.014 174.588 174.600 0.002 0.000 0.899 18 S CA -0.861 57.354 58.200 0.025 0.000 1.091 18 S CB 0.035 63.255 63.200 0.032 0.000 1.199 18 S HN 0.568 nan 8.310 nan 0.000 0.507 19 R N 1.083 121.584 120.500 0.001 0.000 2.532 19 R HA 0.826 5.166 4.340 -0.000 0.000 0.295 19 R C -0.986 175.305 176.300 -0.015 0.000 0.968 19 R CA -0.238 55.851 56.100 -0.018 0.000 0.916 19 R CB 1.497 31.789 30.300 -0.013 0.000 1.124 19 R HN 0.417 nan 8.270 nan 0.000 0.463 20 A N 2.126 124.919 122.820 -0.046 0.000 2.374 20 A HA 0.549 4.869 4.320 -0.000 0.000 0.305 20 A C -1.005 176.530 177.584 -0.082 0.000 1.053 20 A CA -0.673 51.335 52.037 -0.048 0.000 0.726 20 A CB 1.726 20.701 19.000 -0.042 0.000 1.229 20 A HN 0.798 nan 8.150 nan 0.000 0.431 21 T N -1.045 113.470 114.554 -0.066 0.000 2.900 21 T HA 0.772 5.122 4.350 -0.000 0.000 0.295 21 T C -0.430 174.250 174.700 -0.033 0.000 1.044 21 T CA -0.112 61.949 62.100 -0.065 0.000 0.995 21 T CB 1.894 70.743 68.868 -0.031 0.000 1.072 21 T HN 1.765 nan 8.240 nan 0.000 0.473 22 A N 1.596 124.462 122.820 0.077 0.000 2.664 22 A HA 0.828 5.148 4.320 -0.000 0.000 0.338 22 A C 1.168 178.825 177.584 0.123 0.000 1.280 22 A CA 0.127 52.233 52.037 0.115 0.000 0.809 22 A CB -0.612 18.534 19.000 0.242 0.000 1.114 22 A HN 2.198 nan 8.150 nan 0.000 0.479 23 G N 2.249 111.062 108.800 0.021 0.000 2.779 23 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.284 23 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.284 23 G C 0.659 175.631 174.900 0.120 0.000 1.326 23 G CA 0.502 45.632 45.100 0.049 0.000 0.983 23 G HN 0.670 nan 8.290 nan 0.000 0.555 24 N N 0.115 118.927 118.700 0.187 0.000 2.227 24 N HA 0.102 4.842 4.740 -0.000 0.000 0.196 24 N C 0.503 176.161 175.510 0.247 0.000 1.142 24 N CA 0.292 53.476 53.050 0.224 0.000 0.887 24 N CB 0.380 38.969 38.487 0.171 0.000 1.022 24 N HN 0.639 nan 8.380 nan 0.000 0.500 25 W N 2.774 124.101 121.300 0.045 0.000 2.304 25 W HA 0.228 4.888 4.660 -0.000 0.000 0.313 25 W C -0.925 175.614 176.519 0.034 0.000 1.323 25 W CA -0.227 57.136 57.345 0.030 0.000 1.223 25 W CB 0.687 30.155 29.460 0.013 0.000 1.237 25 W HN -0.381 nan 8.180 nan 0.000 0.535 26 V N 9.117 128.705 119.914 -0.543 0.000 2.338 26 V HA 0.025 4.145 4.120 -0.000 0.000 0.255 26 V C 1.285 176.725 176.094 -1.090 0.000 1.082 26 V CA 0.619 62.574 62.300 -0.576 0.000 0.951 26 V CB 0.138 31.742 31.823 -0.365 0.000 1.102 26 V HN 0.807 nan 8.190 nan 0.000 0.489 27 A N 4.151 126.493 122.820 -0.797 0.000 1.969 27 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 27 A C 1.213 178.609 177.584 -0.313 0.000 1.169 27 A CA 1.437 53.141 52.037 -0.556 0.000 0.635 27 A CB 0.080 19.012 19.000 -0.113 0.000 0.810 27 A HN 0.764 nan 8.150 nan 0.000 0.445 28 S N -2.489 113.063 115.700 -0.247 0.000 2.537 28 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 28 S C -0.578 173.948 174.600 -0.124 0.000 1.148 28 S CA -0.585 57.527 58.200 -0.147 0.000 0.868 28 S CB 1.236 64.393 63.200 -0.072 0.000 1.115 28 S HN 0.255 nan 8.310 nan 0.000 0.461 29 Q N 1.602 121.345 119.800 -0.095 0.000 2.217 29 Q HA 0.149 4.489 4.340 -0.000 0.000 0.217 29 Q C 0.494 176.474 176.000 -0.034 0.000 0.844 29 Q CA 0.452 56.214 55.803 -0.069 0.000 0.957 29 Q CB 1.101 29.795 28.738 -0.073 0.000 1.127 29 Q HN 0.850 nan 8.270 nan 0.000 0.503 30 T N -2.704 111.833 114.554 -0.028 0.000 3.331 30 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 30 T C 0.320 175.019 174.700 -0.002 0.000 1.010 30 T CA -0.270 61.825 62.100 -0.008 0.000 0.928 30 T CB 0.057 68.921 68.868 -0.006 0.000 1.154 30 T HN -0.235 nan 8.240 nan 0.000 0.516 31 V N 1.798 121.710 119.914 -0.003 0.000 2.715 31 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 31 V C 0.307 176.409 176.094 0.013 0.000 1.054 31 V CA -0.521 61.779 62.300 0.001 0.000 1.077 31 V CB 0.649 32.470 31.823 -0.002 0.000 0.972 31 V HN 0.342 nan 8.190 nan 0.000 0.484 32 K N 4.214 124.619 120.400 0.008 0.000 2.263 32 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 32 K C 0.745 177.347 176.600 0.005 0.000 1.089 32 K CA 0.134 56.427 56.287 0.010 0.000 0.907 32 K CB 0.446 32.940 32.500 -0.011 0.000 1.148 32 K HN 0.412 nan 8.250 nan 0.000 0.470 33 R N 1.262 121.773 120.500 0.020 0.000 2.359 33 R HA 0.172 4.512 4.340 -0.000 0.000 0.231 33 R C -0.336 175.952 176.300 -0.020 0.000 0.913 33 R CA -0.065 56.041 56.100 0.010 0.000 1.075 33 R CB 0.565 30.882 30.300 0.029 0.000 1.087 33 R HN 0.161 nan 8.270 nan 0.000 0.515 34 V N 1.922 121.802 119.914 -0.057 0.000 2.409 34 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 34 V C -0.415 175.546 176.094 -0.221 0.000 1.020 34 V CA -0.828 61.359 62.300 -0.189 0.000 0.848 34 V CB 1.863 33.465 31.823 -0.368 0.000 0.990 34 V HN 0.024 nan 8.190 nan 0.000 0.430 35 I N 4.127 124.578 120.570 -0.199 0.000 2.331 35 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 35 I C 0.611 176.591 176.117 -0.228 0.000 0.998 35 I CA 0.095 61.301 61.300 -0.156 0.000 1.267 35 I CB 1.346 39.304 38.000 -0.070 0.000 1.386 35 I HN 0.587 nan 8.210 nan 0.000 0.476 36 E N 6.567 126.636 120.200 -0.218 0.000 1.814 36 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 36 E C 0.991 177.594 176.600 0.006 0.000 1.179 36 E CA -0.014 56.271 56.400 -0.191 0.000 0.972 36 E CB 0.367 30.000 29.700 -0.112 0.000 1.077 36 E HN 0.578 nan 8.360 nan 0.000 0.417 37 I N 2.118 122.699 120.570 0.019 0.000 2.118 37 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 37 I C 0.953 177.141 176.117 0.118 0.000 1.070 37 I CA 1.256 62.593 61.300 0.062 0.000 1.327 37 I CB -0.341 37.697 38.000 0.063 0.000 1.034 37 I HN 0.522 nan 8.210 nan 0.000 0.405 38 N N -2.062 116.771 118.700 0.222 0.000 3.277 38 N HA 0.203 4.943 4.740 -0.000 0.000 0.278 38 N C -2.597 173.133 175.510 0.368 0.000 1.544 38 N CA -1.498 51.699 53.050 0.245 0.000 0.869 38 N CB 0.495 39.105 38.487 0.205 0.000 1.584 38 N HN -0.375 nan 8.380 nan 0.000 0.564 39 P HA 0.121 nan 4.420 nan 0.000 0.231 39 P C -0.215 176.700 177.300 -0.642 0.000 1.158 39 P CA 1.115 64.010 63.100 -0.341 0.000 0.763 39 P CB -0.115 31.269 31.700 -0.526 0.000 0.805 40 F N -2.602 117.379 119.950 0.052 0.000 2.746 40 F HA 0.268 4.795 4.527 -0.000 0.000 0.313 40 F C 0.867 176.833 175.800 0.278 0.000 1.095 40 F CA -0.104 57.958 58.000 0.105 0.000 1.224 40 F CB 0.237 39.262 39.000 0.042 0.000 1.060 40 F HN -0.287 nan 8.300 nan 0.000 0.584 41 L N 1.284 122.793 121.223 0.477 0.000 2.381 41 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 41 L C -0.841 176.136 176.870 0.178 0.000 0.997 41 L CA -0.726 54.296 54.840 0.302 0.000 0.818 41 L CB 2.664 44.842 42.059 0.198 0.000 1.310 41 L HN -0.158 nan 8.230 nan 0.000 0.416 42 L N 0.980 122.227 121.223 0.040 0.000 2.354 42 L HA 0.886 5.226 4.340 -0.000 0.000 0.264 42 L C -0.083 176.736 176.870 -0.085 0.000 1.008 42 L CA -0.595 54.145 54.840 -0.167 0.000 0.819 42 L CB 2.374 44.226 42.059 -0.345 0.000 1.339 42 L HN 0.707 nan 8.230 nan 0.000 0.420 43 G N -0.327 108.398 108.800 -0.124 0.000 2.620 43 G HA2 0.609 4.569 3.960 -0.000 0.000 0.301 43 G HA3 0.609 4.569 3.960 -0.000 0.000 0.301 43 G C -0.907 173.947 174.900 -0.077 0.000 1.347 43 G CA -0.389 44.680 45.100 -0.052 0.000 0.971 43 G HN 0.483 nan 8.290 nan 0.000 0.488 44 T N -0.552 113.985 114.554 -0.028 0.000 2.867 44 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 44 T C 0.210 174.913 174.700 0.006 0.000 1.000 44 T CA -0.729 61.362 62.100 -0.015 0.000 1.042 44 T CB 1.777 70.659 68.868 0.024 0.000 0.973 44 T HN 0.564 nan 8.240 nan 0.000 0.465 45 M N 2.989 122.594 119.600 0.008 0.000 2.080 45 M HA 0.610 5.090 4.480 -0.000 0.000 0.350 45 M C -1.139 175.180 176.300 0.032 0.000 1.173 45 M CA -0.534 54.778 55.300 0.019 0.000 1.052 45 M CB 0.252 32.859 32.600 0.012 0.000 1.577 45 M HN 0.992 nan 8.290 nan 0.000 0.455 46 A N 4.012 126.856 122.820 0.039 0.000 2.517 46 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 46 A C -0.082 177.527 177.584 0.042 0.000 1.050 46 A CA 0.214 52.279 52.037 0.048 0.000 0.694 46 A CB 1.145 20.187 19.000 0.071 0.000 1.277 46 A HN 1.369 nan 8.150 nan 0.000 0.400 47 G N 0.823 109.643 108.800 0.034 0.000 2.846 47 G HA2 0.394 4.354 3.960 -0.000 0.000 0.225 47 G HA3 0.394 4.354 3.960 -0.000 0.000 0.225 47 G C 0.627 175.536 174.900 0.015 0.000 1.285 47 G CA 0.079 45.195 45.100 0.026 0.000 1.055 47 G HN 2.194 nan 8.290 nan 0.000 0.579 48 G N 0.285 109.095 108.800 0.016 0.000 2.353 48 G HA2 0.678 4.638 3.960 -0.000 0.000 0.284 48 G HA3 0.678 4.638 3.960 -0.000 0.000 0.284 48 G C 1.058 175.968 174.900 0.017 0.000 1.172 48 G CA 1.215 46.321 45.100 0.010 0.000 0.854 48 G HN 1.787 nan 8.290 nan 0.000 0.485 49 A N 2.957 125.782 122.820 0.009 0.000 1.858 49 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 49 A C 2.756 180.349 177.584 0.015 0.000 1.190 49 A CA 2.384 54.428 52.037 0.012 0.000 0.617 49 A CB -0.759 18.244 19.000 0.005 0.000 0.827 49 A HN 1.204 nan 8.150 nan 0.000 0.443 50 A N 0.085 122.905 122.820 0.000 0.000 1.877 50 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 50 A C 1.780 179.367 177.584 0.005 0.000 1.186 50 A CA 1.987 54.017 52.037 -0.012 0.000 0.620 50 A CB -0.737 18.227 19.000 -0.059 0.000 0.822 50 A HN 0.468 nan 8.150 nan 0.000 0.443 51 D N -0.301 120.111 120.400 0.020 0.000 2.116 51 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 51 D C 2.082 178.500 176.300 0.198 0.000 0.998 51 D CA 1.630 55.699 54.000 0.115 0.000 0.836 51 D CB -0.729 40.137 40.800 0.110 0.000 0.951 51 D HN 0.464 nan 8.370 nan 0.000 0.449 52 C N 0.273 119.646 119.300 0.121 0.000 2.462 52 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 52 C C 2.737 177.791 174.990 0.106 0.000 1.253 52 C CA 0.350 59.438 59.018 0.118 0.000 1.713 52 C CB -0.913 26.866 27.740 0.064 0.000 2.049 52 C HN 0.410 nan 8.230 nan 0.000 0.477 53 Q N -0.495 119.345 119.800 0.066 0.000 2.061 53 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 53 Q C 2.013 178.034 176.000 0.035 0.000 0.984 53 Q CA 1.994 57.821 55.803 0.041 0.000 0.846 53 Q CB -0.291 28.464 28.738 0.028 0.000 0.902 53 Q HN 0.724 nan 8.270 nan 0.000 0.421 54 F N -0.985 118.869 119.950 -0.161 0.000 2.084 54 F HA -0.184 4.343 4.527 0.000 0.000 0.296 54 F C 1.385 176.987 175.800 -0.331 0.000 1.111 54 F CA 1.597 59.397 58.000 -0.333 0.000 1.224 54 F CB -0.314 38.332 39.000 -0.590 0.000 0.991 54 F HN 0.152 nan 8.300 nan 0.000 0.471 55 W N 0.677 122.110 121.300 0.222 0.000 2.519 55 W HA -0.032 4.628 4.660 -0.000 0.000 0.266 55 W C 2.209 178.846 176.519 0.198 0.000 1.253 55 W CA 0.806 58.243 57.345 0.153 0.000 1.274 55 W CB -0.256 29.236 29.460 0.054 0.000 1.114 55 W HN 0.064 nan 8.180 nan 0.000 0.596 56 E N -0.770 119.590 120.200 0.268 0.000 2.250 56 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 56 E C 1.947 178.613 176.600 0.109 0.000 0.986 56 E CA 1.190 57.702 56.400 0.186 0.000 0.849 56 E CB -0.134 29.631 29.700 0.107 0.000 0.797 56 E HN 0.092 nan 8.360 nan 0.000 0.482 57 T N 0.369 114.942 114.554 0.033 0.000 2.867 57 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 57 T C 1.186 175.879 174.700 -0.013 0.000 1.057 57 T CA 0.912 62.992 62.100 -0.033 0.000 1.136 57 T CB -0.241 68.559 68.868 -0.113 0.000 0.874 57 T HN 0.395 nan 8.240 nan 0.000 0.466 58 W N 1.631 122.803 121.300 -0.214 0.000 2.381 58 W HA -0.023 4.637 4.660 0.000 0.000 0.301 58 W C 1.807 178.327 176.519 0.002 0.000 1.205 58 W CA 0.347 57.603 57.345 -0.149 0.000 1.285 58 W CB -0.531 28.849 29.460 -0.133 0.000 1.133 58 W HN 0.143 nan 8.180 nan 0.000 0.521 59 L N 1.623 122.985 121.223 0.232 0.000 2.042 59 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 59 L C 2.404 179.194 176.870 -0.134 0.000 1.076 59 L CA 2.722 57.566 54.840 0.007 0.000 0.749 59 L CB -1.476 40.686 42.059 0.172 0.000 0.893 59 L HN 0.126 nan 8.230 nan 0.000 0.432 60 G N -1.720 107.045 108.800 -0.059 0.000 2.442 60 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 60 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 60 G C 1.590 176.424 174.900 -0.110 0.000 1.141 60 G CA 0.951 46.019 45.100 -0.053 0.000 0.763 60 G HN 0.497 nan 8.290 nan 0.000 0.554 61 S N 0.180 115.767 115.700 -0.189 0.000 2.368 61 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 61 S C 2.436 176.874 174.600 -0.271 0.000 1.029 61 S CA 0.982 59.052 58.200 -0.217 0.000 0.988 61 S CB -0.163 62.885 63.200 -0.252 0.000 0.838 61 S HN 0.318 nan 8.310 nan 0.000 0.462 62 Q N 0.275 119.804 119.800 -0.451 0.000 2.224 62 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 62 Q C 2.415 178.295 176.000 -0.199 0.000 0.970 62 Q CA 0.800 56.359 55.803 -0.407 0.000 0.865 62 Q CB -0.778 27.559 28.738 -0.667 0.000 0.922 62 Q HN 0.548 nan 8.270 nan 0.000 0.445 63 C N 0.161 119.361 119.300 -0.167 0.000 2.466 63 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 63 C C 2.800 177.773 174.990 -0.028 0.000 1.288 63 C CA 0.595 59.558 59.018 -0.092 0.000 1.722 63 C CB -0.659 27.036 27.740 -0.074 0.000 2.017 63 C HN 0.450 nan 8.230 nan 0.000 0.488 64 R N 0.784 121.258 120.500 -0.042 0.000 2.096 64 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 64 R C 1.822 178.114 176.300 -0.014 0.000 1.127 64 R CA 1.521 57.609 56.100 -0.018 0.000 0.968 64 R CB -0.911 29.372 30.300 -0.027 0.000 0.861 64 R HN 0.292 nan 8.270 nan 0.000 0.440 65 L N 0.091 121.294 121.223 -0.034 0.000 2.046 65 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 65 L C 2.195 179.068 176.870 0.004 0.000 1.077 65 L CA 2.329 57.152 54.840 -0.028 0.000 0.747 65 L CB -1.195 40.831 42.059 -0.055 0.000 0.896 65 L HN 0.433 nan 8.230 nan 0.000 0.432 66 H N -0.254 118.769 119.070 -0.078 0.000 2.319 66 H HA -0.172 4.384 4.556 0.000 0.000 0.299 66 H C 2.057 177.350 175.328 -0.057 0.000 1.092 66 H CA 2.221 58.231 56.048 -0.065 0.000 1.302 66 H CB 0.170 29.890 29.762 -0.070 0.000 1.373 66 H HN 0.448 nan 8.280 nan 0.000 0.497 67 E N 0.119 120.383 120.200 0.107 0.000 2.153 67 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 67 E C 2.356 178.929 176.600 -0.045 0.000 0.988 67 E CA 1.061 57.478 56.400 0.028 0.000 0.811 67 E CB 0.001 29.719 29.700 0.030 0.000 0.746 67 E HN 0.523 nan 8.360 nan 0.000 0.466 68 L N 0.198 121.396 121.223 -0.041 0.000 2.072 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 68 L C 2.590 179.417 176.870 -0.072 0.000 1.079 68 L CA 1.003 55.815 54.840 -0.047 0.000 0.752 68 L CB -0.115 41.923 42.059 -0.034 0.000 0.906 68 L HN -0.017 nan 8.230 nan 0.000 0.436 69 R N -0.365 120.074 120.500 -0.101 0.000 2.073 69 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 69 R C 1.921 178.128 176.300 -0.156 0.000 1.120 69 R CA 1.042 57.069 56.100 -0.121 0.000 0.967 69 R CB 0.094 30.313 30.300 -0.135 0.000 0.862 69 R HN 0.213 nan 8.270 nan 0.000 0.436 70 E N -0.136 119.919 120.200 -0.242 0.000 2.472 70 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 70 E C 0.008 176.526 176.600 -0.137 0.000 1.033 70 E CA 0.094 56.355 56.400 -0.233 0.000 0.886 70 E CB 0.620 30.066 29.700 -0.424 0.000 0.944 70 E HN 0.067 nan 8.360 nan 0.000 0.492 71 K N 0.815 121.152 120.400 -0.105 0.000 3.088 71 K HA -0.222 4.098 4.320 -0.000 0.000 0.273 71 K C -0.076 176.492 176.600 -0.053 0.000 1.111 71 K CA 1.093 57.341 56.287 -0.065 0.000 0.803 71 K CB -1.034 31.434 32.500 -0.053 0.000 1.226 71 K HN 0.196 nan 8.250 nan 0.000 0.485 72 E N -0.095 120.076 120.200 -0.048 0.000 2.356 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 72 E C -0.975 175.634 176.600 0.016 0.000 0.904 72 E CA -1.084 55.303 56.400 -0.021 0.000 0.757 72 E CB 1.402 31.100 29.700 -0.004 0.000 1.232 72 E HN 0.212 nan 8.360 nan 0.000 0.442 73 R N 3.242 123.717 120.500 -0.042 0.000 2.570 73 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 73 R C 0.022 176.306 176.300 -0.026 0.000 1.039 73 R CA -0.023 56.019 56.100 -0.096 0.000 1.065 73 R CB 0.398 30.566 30.300 -0.221 0.000 0.964 73 R HN 0.563 nan 8.270 nan 0.000 0.428 74 I N 3.822 124.347 120.570 -0.074 0.000 2.588 74 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 74 I C 0.190 176.221 176.117 -0.144 0.000 1.119 74 I CA 0.186 61.343 61.300 -0.238 0.000 1.419 74 I CB 0.864 38.614 38.000 -0.416 0.000 1.394 74 I HN 0.826 nan 8.210 nan 0.000 0.562 75 S N 5.589 121.214 115.700 -0.125 0.000 2.593 75 S HA 0.127 4.597 4.470 -0.000 0.000 0.269 75 S C 1.063 175.644 174.600 -0.032 0.000 1.334 75 S CA -0.873 57.304 58.200 -0.037 0.000 1.015 75 S CB 1.668 64.862 63.200 -0.009 0.000 0.912 75 S HN 0.525 nan 8.310 nan 0.000 0.541 76 V N 2.026 121.974 119.914 0.056 0.000 2.427 76 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 76 V C 2.929 179.016 176.094 -0.011 0.000 1.051 76 V CA 2.069 64.427 62.300 0.095 0.000 1.048 76 V CB -1.877 30.086 31.823 0.233 0.000 0.666 76 V HN 1.023 nan 8.190 nan 0.000 0.456 77 A N 0.304 123.125 122.820 0.002 0.000 1.908 77 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 77 A C 2.404 179.820 177.584 -0.280 0.000 1.181 77 A CA 2.296 54.193 52.037 -0.234 0.000 0.627 77 A CB -0.746 18.246 19.000 -0.012 0.000 0.818 77 A HN 0.578 nan 8.150 nan 0.000 0.445 78 A N -0.611 122.109 122.820 -0.166 0.000 1.970 78 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 78 A C 2.441 179.918 177.584 -0.178 0.000 1.170 78 A CA 1.649 53.585 52.037 -0.168 0.000 0.645 78 A CB -0.811 18.084 19.000 -0.176 0.000 0.816 78 A HN 0.982 nan 8.150 nan 0.000 0.447 79 A N 0.488 123.207 122.820 -0.169 0.000 1.930 79 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 79 A C 2.509 180.033 177.584 -0.100 0.000 1.175 79 A CA 2.170 54.131 52.037 -0.126 0.000 0.627 79 A CB -0.884 18.067 19.000 -0.082 0.000 0.815 79 A HN 0.897 nan 8.150 nan 0.000 0.443 80 S N -0.172 115.430 115.700 -0.164 0.000 2.368 80 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 80 S C 1.927 176.425 174.600 -0.169 0.000 1.029 80 S CA 1.535 59.627 58.200 -0.181 0.000 0.988 80 S CB -0.370 62.603 63.200 -0.378 0.000 0.838 80 S HN 0.544 nan 8.310 nan 0.000 0.462 81 K N 0.831 121.102 120.400 -0.214 0.000 2.147 81 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 81 K C 1.991 178.563 176.600 -0.047 0.000 1.049 81 K CA 1.243 57.446 56.287 -0.140 0.000 0.936 81 K CB -0.348 32.063 32.500 -0.149 0.000 0.722 81 K HN 0.464 nan 8.250 nan 0.000 0.446 82 I N 0.581 121.138 120.570 -0.021 0.000 2.142 82 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 82 I C 2.215 178.432 176.117 0.168 0.000 1.078 82 I CA 0.790 62.134 61.300 0.072 0.000 1.343 82 I CB -0.205 37.815 38.000 0.033 0.000 1.046 82 I HN 0.202 nan 8.210 nan 0.000 0.405 83 L N 0.133 121.443 121.223 0.144 0.000 2.027 83 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 83 L C 2.689 179.574 176.870 0.025 0.000 1.074 83 L CA 2.070 57.004 54.840 0.156 0.000 0.745 83 L CB -0.700 41.436 42.059 0.128 0.000 0.898 83 L HN 0.186 nan 8.230 nan 0.000 0.433 84 S N -0.523 115.168 115.700 -0.014 0.000 2.370 84 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 84 S C 1.851 176.445 174.600 -0.010 0.000 1.033 84 S CA 2.104 60.278 58.200 -0.042 0.000 1.011 84 S CB -0.613 62.543 63.200 -0.074 0.000 0.852 84 S HN 0.714 nan 8.310 nan 0.000 0.457 85 N N 0.695 119.398 118.700 0.005 0.000 2.244 85 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 85 N C 1.819 177.356 175.510 0.046 0.000 1.016 85 N CA 0.971 54.043 53.050 0.037 0.000 0.866 85 N CB -0.168 38.339 38.487 0.032 0.000 0.980 85 N HN 0.289 nan 8.380 nan 0.000 0.430 86 L N 1.185 122.406 121.223 -0.005 0.000 2.027 86 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 86 L C 1.992 178.755 176.870 -0.177 0.000 1.074 86 L CA 1.475 56.231 54.840 -0.140 0.000 0.745 86 L CB -0.874 40.984 42.059 -0.335 0.000 0.898 86 L HN 0.024 nan 8.230 nan 0.000 0.433 87 V N -0.278 119.518 119.914 -0.197 0.000 2.332 87 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 87 V C 2.422 178.503 176.094 -0.022 0.000 1.055 87 V CA 2.040 64.235 62.300 -0.175 0.000 1.038 87 V CB -0.711 31.018 31.823 -0.155 0.000 0.651 87 V HN 0.574 nan 8.190 nan 0.000 0.450 88 Y N 0.265 120.509 120.300 -0.094 0.000 2.352 88 Y HA -0.199 4.351 4.550 -0.000 0.000 0.292 88 Y C 2.587 178.442 175.900 -0.075 0.000 1.136 88 Y CA 1.516 59.575 58.100 -0.068 0.000 1.227 88 Y CB -0.093 38.332 38.460 -0.058 0.000 0.991 88 Y HN 0.248 nan 8.280 nan 0.000 0.545 89 Q N -0.857 118.889 119.800 -0.090 0.000 2.124 89 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 89 Q C 1.461 177.250 176.000 -0.352 0.000 0.977 89 Q CA 1.626 57.287 55.803 -0.237 0.000 0.850 89 Q CB -0.566 28.020 28.738 -0.254 0.000 0.901 89 Q HN 0.670 nan 8.270 nan 0.000 0.429 90 Y N 0.464 120.611 120.300 -0.256 0.000 2.471 90 Y HA 0.111 4.661 4.550 -0.000 0.000 0.286 90 Y C 0.684 176.461 175.900 -0.205 0.000 1.188 90 Y CA -0.193 57.775 58.100 -0.219 0.000 1.286 90 Y CB 0.183 38.501 38.460 -0.236 0.000 1.072 90 Y HN -0.139 nan 8.280 nan 0.000 0.517 91 K N 0.603 120.908 120.400 -0.158 0.000 2.466 91 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 91 K C 1.157 177.683 176.600 -0.124 0.000 1.048 91 K CA 1.302 57.488 56.287 -0.169 0.000 1.088 91 K CB -0.262 32.042 32.500 -0.325 0.000 0.884 91 K HN 0.565 nan 8.250 nan 0.000 0.478 92 G N 2.456 111.217 108.800 -0.066 0.000 2.232 92 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.226 92 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.226 92 G C 0.760 175.644 174.900 -0.026 0.000 0.996 92 G CA 0.275 45.346 45.100 -0.048 0.000 0.626 92 G HN 0.740 nan 8.290 nan 0.000 0.509 93 A N 0.144 122.960 122.820 -0.008 0.000 2.119 93 A HA 0.545 4.865 4.320 -0.000 0.000 0.216 93 A C 2.459 180.050 177.584 0.012 0.000 1.152 93 A CA 2.206 54.255 52.037 0.019 0.000 0.708 93 A CB -0.398 18.652 19.000 0.084 0.000 0.805 93 A HN 2.489 nan 8.150 nan 0.000 0.460 94 G N -1.488 107.312 108.800 0.000 0.000 2.143 94 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.175 94 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.175 94 G C -0.024 174.866 174.900 -0.016 0.000 1.004 94 G CA -0.079 45.017 45.100 -0.008 0.000 0.671 94 G HN 0.335 nan 8.290 nan 0.000 0.512 95 L N 0.960 122.167 121.223 -0.027 0.000 2.439 95 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 95 L C 0.772 177.630 176.870 -0.021 0.000 1.179 95 L CA 0.088 54.904 54.840 -0.040 0.000 0.828 95 L CB 1.562 43.565 42.059 -0.093 0.000 1.106 95 L HN 0.201 nan 8.230 nan 0.000 0.467 96 S N 5.000 120.696 115.700 -0.007 0.000 2.756 96 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 96 S C -0.694 173.912 174.600 0.010 0.000 1.135 96 S CA -0.744 57.457 58.200 0.002 0.000 1.066 96 S CB 0.418 63.620 63.200 0.004 0.000 1.008 96 S HN 0.543 nan 8.310 nan 0.000 0.482 97 M N 3.052 122.654 119.600 0.003 0.000 2.365 97 M HA 0.622 5.102 4.480 -0.000 0.000 0.288 97 M C -0.617 175.668 176.300 -0.025 0.000 1.152 97 M CA -0.900 54.400 55.300 0.001 0.000 0.948 97 M CB 1.565 34.170 32.600 0.008 0.000 1.729 97 M HN 0.563 nan 8.290 nan 0.000 0.487 98 G N 1.122 109.922 108.800 0.000 0.000 2.730 98 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 98 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 98 G C -1.489 173.418 174.900 0.011 0.000 1.456 98 G CA -0.392 44.719 45.100 0.018 0.000 0.996 98 G HN 0.823 nan 8.290 nan 0.000 0.528 99 T N 1.186 115.672 114.554 -0.113 0.000 2.900 99 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 99 T C -0.915 173.760 174.700 -0.042 0.000 1.142 99 T CA -0.559 61.518 62.100 -0.040 0.000 1.007 99 T CB 1.520 70.366 68.868 -0.037 0.000 1.156 99 T HN 0.301 nan 8.240 nan 0.000 0.490 100 M N 4.111 123.733 119.600 0.037 0.000 2.227 100 M HA 0.564 5.044 4.480 -0.000 0.000 0.335 100 M C -0.885 175.458 176.300 0.073 0.000 1.053 100 M CA -0.578 54.767 55.300 0.075 0.000 0.973 100 M CB 1.485 34.169 32.600 0.140 0.000 1.623 100 M HN 0.382 nan 8.290 nan 0.000 0.434 101 I N 3.242 123.877 120.570 0.109 0.000 2.307 101 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 101 I C -0.822 175.398 176.117 0.171 0.000 1.021 101 I CA -0.420 60.950 61.300 0.117 0.000 1.224 101 I CB 0.585 38.651 38.000 0.109 0.000 1.376 101 I HN 0.646 nan 8.210 nan 0.000 0.470 102 C N 5.020 124.401 119.300 0.135 0.000 2.351 102 C HA 0.948 5.408 4.460 -0.000 0.000 0.326 102 C C 0.724 175.822 174.990 0.180 0.000 1.272 102 C CA -0.459 58.652 59.018 0.155 0.000 1.650 102 C CB 0.786 28.597 27.740 0.119 0.000 2.257 102 C HN 0.997 nan 8.230 nan 0.000 0.505 103 G N 0.928 109.850 108.800 0.204 0.000 2.660 103 G HA2 0.613 4.573 3.960 -0.000 0.000 0.290 103 G HA3 0.613 4.573 3.960 -0.000 0.000 0.290 103 G C -2.336 172.726 174.900 0.271 0.000 1.432 103 G CA -0.201 45.046 45.100 0.246 0.000 0.807 103 G HN 0.518 nan 8.290 nan 0.000 0.485 104 Y N 1.627 122.018 120.300 0.151 0.000 2.344 104 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 104 Y C 0.120 176.085 175.900 0.109 0.000 1.067 104 Y CA -1.111 57.060 58.100 0.119 0.000 1.247 104 Y CB 1.194 39.711 38.460 0.094 0.000 1.113 104 Y HN 0.838 nan 8.280 nan 0.000 0.465 105 T N 0.977 115.764 114.554 0.389 0.000 2.950 105 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 105 T C 0.953 175.793 174.700 0.233 0.000 1.035 105 T CA -0.819 61.415 62.100 0.224 0.000 1.028 105 T CB 2.237 71.178 68.868 0.121 0.000 1.109 105 T HN 0.483 nan 8.240 nan 0.000 0.514 106 R N 0.982 121.558 120.500 0.126 0.000 2.091 106 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 106 R C 1.727 178.093 176.300 0.111 0.000 1.136 106 R CA 1.804 57.969 56.100 0.110 0.000 0.959 106 R CB -0.789 29.541 30.300 0.050 0.000 0.856 106 R HN 0.702 nan 8.270 nan 0.000 0.437 107 K N 0.122 120.576 120.400 0.089 0.000 2.148 107 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 107 K C 1.701 178.353 176.600 0.086 0.000 1.050 107 K CA 1.923 58.255 56.287 0.075 0.000 0.942 107 K CB 0.050 32.585 32.500 0.059 0.000 0.724 107 K HN 0.429 nan 8.250 nan 0.000 0.446 108 E N -0.767 119.498 120.200 0.108 0.000 2.372 108 E HA 0.242 4.592 4.350 -0.000 0.000 0.201 108 E C 0.645 177.298 176.600 0.089 0.000 0.938 108 E CA 0.176 56.637 56.400 0.101 0.000 0.944 108 E CB 0.647 30.417 29.700 0.116 0.000 0.937 108 E HN 0.267 nan 8.360 nan 0.000 0.495 109 G N 1.723 110.599 108.800 0.127 0.000 2.587 109 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.212 109 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.212 109 G C -2.819 171.946 174.900 -0.225 0.000 1.327 109 G CA -0.974 44.134 45.100 0.014 0.000 0.898 109 G HN -0.051 nan 8.290 nan 0.000 0.551 110 P HA 0.450 nan 4.420 nan 0.000 0.276 110 P C -0.327 176.922 177.300 -0.085 0.000 1.243 110 P CA 0.441 63.270 63.100 -0.453 0.000 0.768 110 P CB 1.191 32.614 31.700 -0.462 0.000 0.856 111 T N 4.280 118.848 114.554 0.024 0.000 2.916 111 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 111 T C -0.261 174.507 174.700 0.113 0.000 1.031 111 T CA -0.333 61.807 62.100 0.066 0.000 0.993 111 T CB 0.757 69.704 68.868 0.133 0.000 1.045 111 T HN 0.154 nan 8.240 nan 0.000 0.454 112 I N 2.700 123.308 120.570 0.063 0.000 2.498 112 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 112 I C -1.420 174.739 176.117 0.069 0.000 1.032 112 I CA -0.965 60.432 61.300 0.161 0.000 1.073 112 I CB 1.882 40.040 38.000 0.263 0.000 1.251 112 I HN 0.590 nan 8.210 nan 0.000 0.426 113 Y N 4.961 125.364 120.300 0.172 0.000 2.350 113 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 113 Y C -0.543 175.337 175.900 -0.033 0.000 0.961 113 Y CA -0.657 57.504 58.100 0.101 0.000 1.100 113 Y CB 1.845 40.335 38.460 0.049 0.000 1.179 113 Y HN 0.423 nan 8.280 nan 0.000 0.454 114 Y N 3.866 124.023 120.300 -0.239 0.000 2.336 114 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 114 Y C -1.263 174.545 175.900 -0.154 0.000 1.046 114 Y CA -0.856 56.970 58.100 -0.456 0.000 1.198 114 Y CB 0.656 38.456 38.460 -1.100 0.000 1.182 114 Y HN 0.347 nan 8.280 nan 0.000 0.502 115 V N 7.271 126.742 119.914 -0.737 0.000 2.577 115 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 115 V C -1.057 174.637 176.094 -0.667 0.000 1.042 115 V CA -0.727 61.247 62.300 -0.543 0.000 0.872 115 V CB 1.804 33.492 31.823 -0.224 0.000 0.998 115 V HN 0.878 nan 8.190 nan 0.000 0.423 116 D N 2.101 122.191 120.400 -0.517 0.000 2.533 116 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 116 D C 0.957 177.178 176.300 -0.132 0.000 1.056 116 D CA -0.071 53.743 54.000 -0.309 0.000 1.054 116 D CB 1.534 42.194 40.800 -0.233 0.000 1.400 116 D HN 0.365 nan 8.370 nan 0.000 0.533 117 S N -0.910 114.746 115.700 -0.073 0.000 2.547 117 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 117 S C 0.629 175.223 174.600 -0.010 0.000 0.980 117 S CA 0.669 58.842 58.200 -0.045 0.000 0.941 117 S CB -0.382 62.798 63.200 -0.034 0.000 0.763 117 S HN 0.439 nan 8.310 nan 0.000 0.532 118 D N 1.282 121.688 120.400 0.011 0.000 2.347 118 D HA 0.263 4.903 4.640 -0.000 0.000 0.213 118 D C 1.572 177.930 176.300 0.097 0.000 0.985 118 D CA 1.000 55.029 54.000 0.049 0.000 0.879 118 D CB -0.095 40.742 40.800 0.061 0.000 0.919 118 D HN 0.581 nan 8.370 nan 0.000 0.526 119 G N -0.258 108.581 108.800 0.066 0.000 2.179 119 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 119 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 119 G C 0.531 175.437 174.900 0.010 0.000 0.990 119 G CA 0.161 45.319 45.100 0.096 0.000 0.646 119 G HN 0.280 nan 8.290 nan 0.000 0.517 120 T N 0.600 115.158 114.554 0.007 0.000 2.919 120 T HA 0.501 4.851 4.350 -0.000 0.000 0.302 120 T C 0.388 175.073 174.700 -0.025 0.000 1.031 120 T CA 0.535 62.651 62.100 0.026 0.000 1.127 120 T CB 1.299 70.236 68.868 0.114 0.000 0.952 120 T HN 0.572 nan 8.240 nan 0.000 0.540 121 R N 3.021 123.542 120.500 0.036 0.000 2.518 121 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 121 R C -1.823 174.593 176.300 0.193 0.000 1.080 121 R CA -0.513 55.627 56.100 0.067 0.000 0.922 121 R CB 0.538 30.852 30.300 0.023 0.000 1.184 121 R HN 0.555 nan 8.270 nan 0.000 0.445 122 L N 3.670 125.046 121.223 0.256 0.000 2.408 122 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 122 L C -0.574 176.443 176.870 0.245 0.000 0.986 122 L CA -0.947 54.058 54.840 0.274 0.000 0.820 122 L CB 2.347 44.584 42.059 0.297 0.000 1.303 122 L HN 0.513 nan 8.230 nan 0.000 0.411 123 K N 1.420 121.875 120.400 0.092 0.000 2.172 123 K HA 0.768 5.088 4.320 -0.000 0.000 0.276 123 K C -0.283 176.382 176.600 0.109 0.000 1.013 123 K CA -0.217 55.922 56.287 -0.246 0.000 0.913 123 K CB 1.554 33.804 32.500 -0.417 0.000 1.055 123 K HN 0.778 nan 8.250 nan 0.000 0.461 124 G N 1.677 110.563 108.800 0.143 0.000 2.600 124 G HA2 0.132 4.092 3.960 -0.000 0.000 0.293 124 G HA3 0.132 4.092 3.960 -0.000 0.000 0.293 124 G C -0.769 174.008 174.900 -0.205 0.000 1.408 124 G CA -0.536 44.484 45.100 -0.132 0.000 0.782 124 G HN 0.628 nan 8.290 nan 0.000 0.482 125 D N -0.928 119.284 120.400 -0.313 0.000 2.324 125 D HA 0.165 4.805 4.640 -0.000 0.000 0.212 125 D C 0.576 176.759 176.300 -0.196 0.000 0.984 125 D CA 0.997 54.908 54.000 -0.148 0.000 0.885 125 D CB 1.239 41.990 40.800 -0.083 0.000 0.996 125 D HN 0.232 nan 8.370 nan 0.000 0.505 126 I N 0.349 120.659 120.570 -0.434 0.000 2.607 126 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 126 I C -1.459 174.422 176.117 -0.395 0.000 1.129 126 I CA -0.700 60.437 61.300 -0.272 0.000 1.042 126 I CB 2.140 39.977 38.000 -0.272 0.000 1.242 126 I HN -0.323 nan 8.210 nan 0.000 0.421 127 F N 4.064 124.062 119.950 0.080 0.000 2.581 127 F HA 0.546 5.073 4.527 -0.000 0.000 0.311 127 F C -0.481 175.239 175.800 -0.133 0.000 1.113 127 F CA -0.735 57.295 58.000 0.050 0.000 0.935 127 F CB 1.955 40.999 39.000 0.072 0.000 1.232 127 F HN 0.328 nan 8.300 nan 0.000 0.445 128 C N 2.458 121.651 119.300 -0.178 0.000 2.563 128 C HA 0.947 5.407 4.460 -0.000 0.000 0.314 128 C C -0.703 174.233 174.990 -0.090 0.000 1.199 128 C CA -1.015 57.783 59.018 -0.367 0.000 1.564 128 C CB 1.565 28.712 27.740 -0.988 0.000 2.173 128 C HN 0.591 nan 8.230 nan 0.000 0.485 129 V N 2.170 122.087 119.914 0.005 0.000 2.808 129 V HA 0.994 5.114 4.120 -0.000 0.000 0.308 129 V C 0.196 176.338 176.094 0.081 0.000 1.099 129 V CA 0.575 62.925 62.300 0.083 0.000 0.920 129 V CB 1.573 33.492 31.823 0.160 0.000 1.014 129 V HN 1.513 nan 8.190 nan 0.000 0.425 130 G N 2.650 111.508 108.800 0.096 0.000 2.355 130 G HA2 0.159 4.119 3.960 -0.000 0.000 0.619 130 G HA3 0.159 4.119 3.960 -0.000 0.000 0.619 130 G C 0.539 175.509 174.900 0.117 0.000 1.337 130 G CA 0.173 45.332 45.100 0.098 0.000 0.993 130 G HN 1.408 nan 8.290 nan 0.000 0.599 131 S N -1.235 114.548 115.700 0.139 0.000 2.419 131 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 131 S C 2.082 176.813 174.600 0.218 0.000 1.019 131 S CA 2.133 60.445 58.200 0.186 0.000 0.982 131 S CB -0.053 63.306 63.200 0.265 0.000 0.789 131 S HN 2.090 nan 8.310 nan 0.000 0.490 132 G N 1.374 110.301 108.800 0.212 0.000 3.337 132 G HA2 0.186 4.146 3.960 -0.000 0.000 0.246 132 G HA3 0.186 4.146 3.960 -0.000 0.000 0.246 132 G C 1.241 176.282 174.900 0.236 0.000 1.131 132 G CA 0.159 45.446 45.100 0.311 0.000 0.773 132 G HN 0.707 nan 8.290 nan 0.000 0.544 133 Q N 0.940 120.814 119.800 0.124 0.000 2.077 133 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 133 Q C 2.243 178.291 176.000 0.080 0.000 0.989 133 Q CA 2.295 58.128 55.803 0.050 0.000 0.853 133 Q CB -1.337 27.445 28.738 0.073 0.000 0.907 133 Q HN 0.341 nan 8.270 nan 0.000 0.418 134 T N -1.276 113.285 114.554 0.011 0.000 2.759 134 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 134 T C 1.502 176.099 174.700 -0.171 0.000 1.042 134 T CA 1.403 63.439 62.100 -0.106 0.000 1.140 134 T CB -0.579 68.071 68.868 -0.362 0.000 0.864 134 T HN 0.325 nan 8.240 nan 0.000 0.455 135 F N 2.296 122.299 119.950 0.089 0.000 2.186 135 F HA 0.323 4.850 4.527 -0.000 0.000 0.299 135 F C 2.968 178.803 175.800 0.059 0.000 1.090 135 F CA 0.409 58.452 58.000 0.073 0.000 1.307 135 F CB -1.044 37.996 39.000 0.066 0.000 1.019 135 F HN 0.270 nan 8.300 nan 0.000 0.489 136 A N -0.953 121.973 122.820 0.178 0.000 1.930 136 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 136 A C 1.906 179.504 177.584 0.024 0.000 1.175 136 A CA 1.216 53.286 52.037 0.055 0.000 0.627 136 A CB -1.281 17.694 19.000 -0.041 0.000 0.815 136 A HN 0.381 nan 8.150 nan 0.000 0.443 137 Y N 0.510 120.814 120.300 0.007 0.000 2.333 137 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 137 Y C 2.620 178.496 175.900 -0.041 0.000 1.144 137 Y CA 0.526 58.605 58.100 -0.035 0.000 1.228 137 Y CB -0.812 37.616 38.460 -0.053 0.000 0.985 137 Y HN 0.324 nan 8.280 nan 0.000 0.542 138 G N -0.735 108.149 108.800 0.139 0.000 2.414 138 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 138 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 138 G C 1.813 176.742 174.900 0.048 0.000 1.188 138 G CA 1.306 46.449 45.100 0.073 0.000 0.783 138 G HN 0.248 nan 8.290 nan 0.000 0.537 139 V N 0.734 120.676 119.914 0.046 0.000 2.261 139 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 139 V C 2.777 178.857 176.094 -0.023 0.000 1.047 139 V CA 1.409 63.713 62.300 0.006 0.000 1.015 139 V CB -0.666 31.158 31.823 0.002 0.000 0.642 139 V HN 0.232 nan 8.190 nan 0.000 0.446 140 L N 0.485 121.687 121.223 -0.036 0.000 1.971 140 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 140 L C 2.260 179.105 176.870 -0.042 0.000 1.072 140 L CA 2.233 57.012 54.840 -0.101 0.000 0.758 140 L CB -1.177 40.812 42.059 -0.116 0.000 0.889 140 L HN 0.347 nan 8.230 nan 0.000 0.433 141 D N -1.200 119.206 120.400 0.011 0.000 2.158 141 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 141 D C 2.310 178.627 176.300 0.028 0.000 0.995 141 D CA 1.588 55.599 54.000 0.019 0.000 0.846 141 D CB -0.161 40.643 40.800 0.007 0.000 0.941 141 D HN 0.512 nan 8.370 nan 0.000 0.456 142 S N -0.885 114.822 115.700 0.011 0.000 2.496 142 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 142 S C 1.345 175.944 174.600 -0.002 0.000 0.996 142 S CA 0.383 58.586 58.200 0.005 0.000 0.927 142 S CB -0.116 63.082 63.200 -0.004 0.000 0.774 142 S HN 0.181 nan 8.310 nan 0.000 0.524 143 N N -0.724 117.971 118.700 -0.009 0.000 2.197 143 N HA 0.237 4.977 4.740 -0.000 0.000 0.201 143 N C -0.448 175.031 175.510 -0.052 0.000 1.148 143 N CA -0.365 52.667 53.050 -0.031 0.000 0.883 143 N CB 0.292 38.756 38.487 -0.039 0.000 1.012 143 N HN 0.475 nan 8.380 nan 0.000 0.507 144 Y N 2.081 122.290 120.300 -0.152 0.000 2.442 144 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 144 Y C -0.624 175.242 175.900 -0.057 0.000 1.129 144 Y CA 0.040 58.032 58.100 -0.180 0.000 1.365 144 Y CB 0.409 38.724 38.460 -0.242 0.000 1.233 144 Y HN -0.260 nan 8.280 nan 0.000 0.529 145 K N 6.253 126.119 120.400 -0.889 0.000 2.498 145 K HA 0.079 4.399 4.320 -0.000 0.000 0.254 145 K C -0.228 175.950 176.600 -0.704 0.000 0.933 145 K CA -0.684 55.251 56.287 -0.588 0.000 0.806 145 K CB 0.617 32.976 32.500 -0.234 0.000 1.301 145 K HN 0.852 nan 8.250 nan 0.000 0.432 146 W N 3.627 124.653 121.300 -0.456 0.000 2.374 146 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 146 W C -0.422 176.105 176.519 0.013 0.000 1.218 146 W CA 1.606 58.869 57.345 -0.136 0.000 1.245 146 W CB 0.480 29.953 29.460 0.020 0.000 1.126 146 W HN 0.588 nan 8.180 nan 0.000 0.545 147 D N 1.869 122.261 120.400 -0.014 0.000 2.352 147 D HA 0.003 4.643 4.640 -0.000 0.000 0.236 147 D C 0.287 176.567 176.300 -0.033 0.000 1.148 147 D CA 0.137 54.120 54.000 -0.028 0.000 0.844 147 D CB 0.151 40.990 40.800 0.066 0.000 0.933 147 D HN -0.000 nan 8.370 nan 0.000 0.507 148 L N 1.604 122.796 121.223 -0.051 0.000 2.467 148 L HA -0.016 4.324 4.340 -0.000 0.000 0.270 148 L C 1.202 178.116 176.870 0.073 0.000 1.205 148 L CA 0.016 54.833 54.840 -0.038 0.000 0.828 148 L CB 0.876 42.847 42.059 -0.148 0.000 1.101 148 L HN -0.035 nan 8.230 nan 0.000 0.479 149 S N 1.301 117.016 115.700 0.026 0.000 2.632 149 S HA 0.246 4.716 4.470 -0.000 0.000 0.267 149 S C 1.146 175.796 174.600 0.083 0.000 1.276 149 S CA -0.789 57.449 58.200 0.062 0.000 0.998 149 S CB 1.013 64.217 63.200 0.005 0.000 0.953 149 S HN 0.324 nan 8.310 nan 0.000 0.547 150 V N 1.183 121.163 119.914 0.110 0.000 2.720 150 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 150 V C 2.610 178.620 176.094 -0.140 0.000 1.082 150 V CA 2.219 64.525 62.300 0.010 0.000 1.101 150 V CB -1.239 30.524 31.823 -0.100 0.000 0.693 150 V HN 1.028 nan 8.190 nan 0.000 0.479 151 E N -0.007 120.136 120.200 -0.093 0.000 2.051 151 E HA -0.192 4.158 4.350 -0.000 0.000 0.189 151 E C 1.775 178.333 176.600 -0.070 0.000 0.979 151 E CA 1.163 57.501 56.400 -0.103 0.000 0.803 151 E CB 0.035 29.690 29.700 -0.075 0.000 0.761 151 E HN 0.553 nan 8.360 nan 0.000 0.451 152 D N 0.446 120.810 120.400 -0.061 0.000 2.144 152 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 152 D C 1.778 178.069 176.300 -0.014 0.000 0.978 152 D CA 1.251 55.236 54.000 -0.024 0.000 0.833 152 D CB -0.295 40.475 40.800 -0.050 0.000 0.961 152 D HN 0.273 nan 8.370 nan 0.000 0.470 153 A N 0.712 123.445 122.820 -0.145 0.000 1.865 153 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 153 A C 2.343 179.883 177.584 -0.073 0.000 1.191 153 A CA 1.010 52.912 52.037 -0.226 0.000 0.623 153 A CB -0.932 17.532 19.000 -0.892 0.000 0.826 153 A HN 0.220 nan 8.150 nan 0.000 0.444 154 L N -2.163 118.972 121.223 -0.146 0.000 2.079 154 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 154 L C 2.585 179.432 176.870 -0.037 0.000 1.081 154 L CA 1.829 56.602 54.840 -0.111 0.000 0.752 154 L CB -0.506 41.427 42.059 -0.210 0.000 0.896 154 L HN 0.625 nan 8.230 nan 0.000 0.433 155 Y N -0.045 120.191 120.300 -0.108 0.000 2.220 155 Y HA -0.259 4.291 4.550 -0.000 0.000 0.291 155 Y C 2.306 178.176 175.900 -0.049 0.000 1.129 155 Y CA 1.374 59.419 58.100 -0.092 0.000 1.161 155 Y CB -0.113 38.290 38.460 -0.096 0.000 0.997 155 Y HN 0.031 nan 8.280 nan 0.000 0.522 156 L N 0.367 121.580 121.223 -0.018 0.000 2.012 156 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 156 L C 2.427 179.254 176.870 -0.071 0.000 1.073 156 L CA 2.432 57.226 54.840 -0.078 0.000 0.748 156 L CB -1.432 40.586 42.059 -0.069 0.000 0.891 156 L HN 0.316 nan 8.230 nan 0.000 0.431 157 G N -0.948 107.919 108.800 0.111 0.000 2.418 157 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 157 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 157 G C 1.725 176.623 174.900 -0.003 0.000 1.158 157 G CA 0.855 46.059 45.100 0.174 0.000 0.771 157 G HN 0.459 nan 8.290 nan 0.000 0.545 158 K N 0.183 120.516 120.400 -0.112 0.000 2.097 158 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 158 K C 2.567 179.032 176.600 -0.226 0.000 1.049 158 K CA 1.247 57.425 56.287 -0.183 0.000 0.933 158 K CB -0.079 32.242 32.500 -0.298 0.000 0.717 158 K HN 0.168 nan 8.250 nan 0.000 0.442 159 R N 0.616 120.902 120.500 -0.357 0.000 2.090 159 R HA 0.044 4.384 4.340 -0.000 0.000 0.228 159 R C 1.983 178.220 176.300 -0.104 0.000 1.110 159 R CA 1.810 57.729 56.100 -0.302 0.000 0.973 159 R CB -0.464 29.557 30.300 -0.464 0.000 0.869 159 R HN 0.092 nan 8.270 nan 0.000 0.440 160 S N 0.496 116.148 115.700 -0.079 0.000 2.382 160 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 160 S C 1.712 176.330 174.600 0.031 0.000 1.027 160 S CA 1.106 59.301 58.200 -0.009 0.000 0.991 160 S CB -0.179 63.011 63.200 -0.018 0.000 0.823 160 S HN 0.201 nan 8.310 nan 0.000 0.469 161 I N 1.228 121.807 120.570 0.015 0.000 2.315 161 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 161 I C 2.189 178.329 176.117 0.038 0.000 1.117 161 I CA 0.836 62.156 61.300 0.034 0.000 1.404 161 I CB -1.213 36.806 38.000 0.030 0.000 1.071 161 I HN 0.272 nan 8.210 nan 0.000 0.419 162 L N 1.497 122.737 121.223 0.027 0.000 2.056 162 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 162 L C 2.597 179.551 176.870 0.139 0.000 1.078 162 L CA 2.026 56.899 54.840 0.054 0.000 0.749 162 L CB -0.760 41.325 42.059 0.044 0.000 0.901 162 L HN 0.167 nan 8.230 nan 0.000 0.433 163 A N -0.385 122.547 122.820 0.187 0.000 1.908 163 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 163 A C 2.449 180.124 177.584 0.152 0.000 1.181 163 A CA 2.074 54.270 52.037 0.266 0.000 0.627 163 A CB -1.212 17.916 19.000 0.214 0.000 0.818 163 A HN 0.583 nan 8.150 nan 0.000 0.445 164 A N -0.331 122.562 122.820 0.120 0.000 1.873 164 A HA 0.225 4.545 4.320 -0.000 0.000 0.215 164 A C 2.518 180.046 177.584 -0.093 0.000 1.186 164 A CA 1.957 54.026 52.037 0.053 0.000 0.616 164 A CB -1.068 18.030 19.000 0.164 0.000 0.823 164 A HN 1.115 nan 8.150 nan 0.000 0.442 165 A N -0.880 121.919 122.820 -0.036 0.000 1.978 165 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 165 A C 2.020 179.515 177.584 -0.148 0.000 1.170 165 A CA 2.265 54.254 52.037 -0.081 0.000 0.636 165 A CB -0.823 18.145 19.000 -0.054 0.000 0.810 165 A HN 0.765 nan 8.150 nan 0.000 0.448 166 H N -0.470 118.448 119.070 -0.253 0.000 2.299 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.302 166 H C 2.230 177.339 175.328 -0.366 0.000 1.078 166 H CA 1.956 57.793 56.048 -0.351 0.000 1.323 166 H CB -0.010 29.579 29.762 -0.288 0.000 1.381 166 H HN 0.235 nan 8.280 nan 0.000 0.498 167 R N 0.402 120.575 120.500 -0.544 0.000 2.093 167 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 167 R C 0.065 175.937 176.300 -0.714 0.000 1.101 167 R CA 0.713 56.335 56.100 -0.797 0.000 0.979 167 R CB -0.649 28.899 30.300 -1.254 0.000 0.877 167 R HN 0.410 nan 8.270 nan 0.000 0.441 168 D N 0.119 120.140 120.400 -0.632 0.000 2.277 168 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 168 D C 0.666 176.790 176.300 -0.293 0.000 1.134 168 D CA -0.020 53.790 54.000 -0.317 0.000 0.863 168 D CB 1.577 42.339 40.800 -0.063 0.000 1.143 168 D HN 0.063 nan 8.370 nan 0.000 0.458 169 A N 3.753 126.339 122.820 -0.389 0.000 2.067 169 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 169 A C 0.928 178.304 177.584 -0.346 0.000 1.158 169 A CA 0.946 52.721 52.037 -0.437 0.000 0.661 169 A CB -0.510 18.138 19.000 -0.586 0.000 0.801 169 A HN 0.658 nan 8.150 nan 0.000 0.452 170 Y N 0.109 120.386 120.300 -0.038 0.000 2.493 170 Y HA 0.355 4.905 4.550 -0.000 0.000 0.275 170 Y C 0.479 176.363 175.900 -0.026 0.000 1.183 170 Y CA -0.834 57.251 58.100 -0.025 0.000 1.258 170 Y CB -0.257 38.206 38.460 0.005 0.000 1.108 170 Y HN 0.081 nan 8.280 nan 0.000 0.521 171 S N -0.818 114.915 115.700 0.054 0.000 2.548 171 S HA 0.849 5.319 4.470 -0.000 0.000 0.286 171 S C 0.297 174.880 174.600 -0.029 0.000 1.098 171 S CA -0.255 57.962 58.200 0.029 0.000 0.930 171 S CB 2.281 65.503 63.200 0.037 0.000 1.070 171 S HN 0.487 nan 8.310 nan 0.000 0.480 172 G N 0.251 109.038 108.800 -0.021 0.000 2.373 172 G HA2 0.506 4.466 3.960 -0.000 0.000 0.250 172 G HA3 0.506 4.466 3.960 -0.000 0.000 0.250 172 G C 0.292 175.173 174.900 -0.031 0.000 1.304 172 G CA 0.333 45.405 45.100 -0.047 0.000 0.948 172 G HN 1.777 nan 8.290 nan 0.000 0.474 173 G N -0.782 107.991 108.800 -0.045 0.000 4.951 173 G HA2 0.274 4.234 3.960 -0.000 0.000 0.295 173 G HA3 0.274 4.234 3.960 -0.000 0.000 0.295 173 G C 0.861 175.756 174.900 -0.009 0.000 1.540 173 G CA 1.977 47.058 45.100 -0.031 0.000 1.044 173 G HN 2.813 nan 8.290 nan 0.000 0.731 174 S N -1.497 114.212 115.700 0.014 0.000 2.625 174 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 174 S C -1.052 173.588 174.600 0.066 0.000 1.161 174 S CA -0.032 58.194 58.200 0.042 0.000 0.820 174 S CB 2.319 65.545 63.200 0.043 0.000 1.137 174 S HN 1.507 nan 8.310 nan 0.000 0.470 175 V N 1.570 121.547 119.914 0.105 0.000 2.513 175 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 175 V C -0.603 175.597 176.094 0.175 0.000 1.035 175 V CA -0.717 61.657 62.300 0.123 0.000 0.889 175 V CB 1.236 33.119 31.823 0.100 0.000 0.988 175 V HN 0.937 nan 8.190 nan 0.000 0.440 176 N N 3.810 122.620 118.700 0.183 0.000 2.372 176 N HA 0.699 5.439 4.740 -0.000 0.000 0.285 176 N C -1.239 174.423 175.510 0.253 0.000 1.008 176 N CA -0.508 52.688 53.050 0.243 0.000 0.880 176 N CB 1.824 40.504 38.487 0.323 0.000 1.239 176 N HN 0.548 nan 8.380 nan 0.000 0.484 177 L N 2.483 123.794 121.223 0.147 0.000 2.334 177 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 177 L C -1.230 175.711 176.870 0.117 0.000 1.013 177 L CA -0.776 54.162 54.840 0.163 0.000 0.816 177 L CB 1.072 43.198 42.059 0.111 0.000 1.278 177 L HN 0.507 nan 8.230 nan 0.000 0.431 178 Y N 0.121 120.552 120.300 0.219 0.000 2.534 178 Y HA 0.350 4.900 4.550 -0.000 0.000 0.345 178 Y C -0.612 175.493 175.900 0.342 0.000 1.031 178 Y CA -0.723 57.545 58.100 0.280 0.000 1.022 178 Y CB 1.881 40.422 38.460 0.135 0.000 1.292 178 Y HN 0.458 nan 8.280 nan 0.000 0.459 179 H N 2.485 121.844 119.070 0.482 0.000 2.589 179 H HA 0.694 5.250 4.556 0.000 0.000 0.335 179 H C -1.784 173.784 175.328 0.400 0.000 1.019 179 H CA -0.876 55.413 56.048 0.401 0.000 1.213 179 H CB 1.307 31.336 29.762 0.445 0.000 1.472 179 H HN 0.502 nan 8.280 nan 0.000 0.508 180 V N 5.889 125.938 119.914 0.225 0.000 2.350 180 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 180 V C 0.467 176.579 176.094 0.030 0.000 1.028 180 V CA -0.467 61.935 62.300 0.170 0.000 0.860 180 V CB 1.078 33.064 31.823 0.273 0.000 0.990 180 V HN 0.896 nan 8.190 nan 0.000 0.453 181 T N 0.087 114.593 114.554 -0.080 0.000 2.940 181 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 181 T C 0.863 175.395 174.700 -0.281 0.000 1.045 181 T CA -0.553 61.445 62.100 -0.170 0.000 1.018 181 T CB 2.076 70.769 68.868 -0.293 0.000 1.151 181 T HN 0.592 nan 8.240 nan 0.000 0.529 182 E N -0.055 119.629 120.200 -0.859 0.000 2.160 182 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 182 E C 0.581 177.101 176.600 -0.133 0.000 0.991 182 E CA 1.253 57.279 56.400 -0.624 0.000 0.810 182 E CB -0.067 29.173 29.700 -0.767 0.000 0.742 182 E HN 0.574 nan 8.360 nan 0.000 0.466 183 D N -0.279 120.026 120.400 -0.158 0.000 2.328 183 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 183 D C 0.594 176.732 176.300 -0.270 0.000 1.066 183 D CA 0.862 54.813 54.000 -0.081 0.000 0.861 183 D CB 0.760 41.493 40.800 -0.113 0.000 0.912 183 D HN 0.304 nan 8.370 nan 0.000 0.521 184 G N 0.536 109.176 108.800 -0.266 0.000 2.343 184 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.465 184 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.465 184 G C -1.237 173.514 174.900 -0.248 0.000 1.282 184 G CA -0.712 44.071 45.100 -0.529 0.000 0.996 184 G HN 0.094 nan 8.290 nan 0.000 0.521 185 W N -0.590 120.641 121.300 -0.115 0.000 2.448 185 W HA 0.783 5.443 4.660 0.000 0.000 0.339 185 W C -0.643 175.896 176.519 0.032 0.000 1.124 185 W CA -1.419 55.934 57.345 0.013 0.000 1.262 185 W CB 0.776 30.309 29.460 0.122 0.000 1.251 185 W HN 0.492 nan 8.180 nan 0.000 0.597 186 I N 2.880 123.722 120.570 0.453 0.000 2.418 186 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 186 I C -0.860 175.428 176.117 0.286 0.000 1.008 186 I CA -1.126 60.337 61.300 0.272 0.000 1.104 186 I CB 1.461 39.517 38.000 0.092 0.000 1.264 186 I HN 0.326 nan 8.210 nan 0.000 0.438 187 Y N 5.775 126.099 120.300 0.039 0.000 2.377 187 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 187 Y C 0.501 176.176 175.900 -0.375 0.000 1.108 187 Y CA 0.009 57.910 58.100 -0.332 0.000 1.308 187 Y CB 0.312 38.588 38.460 -0.308 0.000 1.216 187 Y HN 0.469 nan 8.280 nan 0.000 0.518 188 H N 4.928 123.726 119.070 -0.453 0.000 2.490 188 H HA 0.322 4.878 4.556 -0.000 0.000 0.285 188 H C 0.774 175.796 175.328 -0.510 0.000 1.127 188 H CA 0.445 56.291 56.048 -0.336 0.000 0.993 188 H CB -0.112 29.604 29.762 -0.076 0.000 1.653 188 H HN 0.956 nan 8.280 nan 0.000 0.557 189 G N 1.544 109.608 108.800 -1.227 0.000 2.758 189 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 189 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 189 G C -0.512 173.943 174.900 -0.741 0.000 1.389 189 G CA -0.623 43.859 45.100 -1.029 0.000 0.845 189 G HN 0.467 nan 8.290 nan 0.000 0.572 190 N N 0.607 119.004 118.700 -0.505 0.000 2.444 190 N HA 0.332 5.072 4.740 -0.000 0.000 0.262 190 N C -0.735 174.542 175.510 -0.388 0.000 0.974 190 N CA -0.502 52.417 53.050 -0.219 0.000 0.933 190 N CB 0.389 38.873 38.487 -0.006 0.000 1.137 190 N HN 0.584 nan 8.380 nan 0.000 0.498 191 H N 2.103 121.169 119.070 -0.007 0.000 2.638 191 H HA 0.073 4.629 4.556 -0.000 0.000 0.303 191 H C -0.516 174.816 175.328 0.006 0.000 1.034 191 H CA -0.572 55.474 56.048 -0.002 0.000 1.225 191 H CB 1.175 30.932 29.762 -0.010 0.000 1.394 191 H HN 0.605 nan 8.280 nan 0.000 0.477 192 D N 3.454 123.905 120.400 0.085 0.000 2.472 192 D HA -0.063 4.577 4.640 -0.000 0.000 0.248 192 D C 1.095 177.427 176.300 0.053 0.000 1.174 192 D CA 0.021 54.054 54.000 0.054 0.000 0.883 192 D CB 1.336 42.160 40.800 0.041 0.000 1.149 192 D HN 0.222 nan 8.370 nan 0.000 0.488 193 V N 4.843 124.768 119.914 0.019 0.000 2.594 193 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 193 V C 2.427 178.490 176.094 -0.051 0.000 1.069 193 V CA 1.968 64.258 62.300 -0.016 0.000 1.082 193 V CB -0.574 31.220 31.823 -0.049 0.000 0.680 193 V HN 0.785 nan 8.190 nan 0.000 0.469 194 G N 0.098 108.872 108.800 -0.043 0.000 2.480 194 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 194 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 194 G C 1.450 176.367 174.900 0.027 0.000 1.200 194 G CA 1.017 46.088 45.100 -0.049 0.000 0.782 194 G HN 0.577 nan 8.290 nan 0.000 0.554 195 E N -0.194 120.070 120.200 0.106 0.000 2.106 195 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 195 E C 2.396 179.084 176.600 0.146 0.000 0.984 195 E CA 0.561 57.068 56.400 0.177 0.000 0.806 195 E CB -0.148 29.635 29.700 0.139 0.000 0.750 195 E HN 0.337 nan 8.360 nan 0.000 0.458 196 L N 0.507 121.782 121.223 0.086 0.000 2.141 196 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 196 L C 2.022 178.899 176.870 0.012 0.000 1.094 196 L CA 1.311 56.186 54.840 0.058 0.000 0.763 196 L CB -0.351 41.731 42.059 0.038 0.000 0.908 196 L HN 0.041 nan 8.230 nan 0.000 0.437 197 F N -0.771 119.048 119.950 -0.219 0.000 2.075 197 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 197 F C 1.881 177.541 175.800 -0.233 0.000 1.113 197 F CA 1.939 59.697 58.000 -0.404 0.000 1.218 197 F CB -0.618 37.918 39.000 -0.774 0.000 0.984 197 F HN 0.126 nan 8.300 nan 0.000 0.472 198 W N 0.768 122.097 121.300 0.047 0.000 2.335 198 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 198 W C 2.681 179.160 176.519 -0.067 0.000 1.213 198 W CA 1.203 58.541 57.345 -0.011 0.000 1.274 198 W CB -0.560 28.942 29.460 0.070 0.000 1.148 198 W HN -0.071 nan 8.180 nan 0.000 0.498 199 K N 0.593 121.112 120.400 0.197 0.000 1.991 199 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 199 K C 1.751 178.383 176.600 0.054 0.000 1.049 199 K CA 2.202 58.555 56.287 0.109 0.000 0.932 199 K CB -0.630 31.928 32.500 0.096 0.000 0.717 199 K HN -0.033 nan 8.250 nan 0.000 0.441 200 V N 1.952 121.874 119.914 0.014 0.000 2.332 200 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 200 V C 2.489 178.572 176.094 -0.019 0.000 1.055 200 V CA 2.066 64.374 62.300 0.014 0.000 1.038 200 V CB -0.550 31.277 31.823 0.008 0.000 0.651 200 V HN 0.436 nan 8.190 nan 0.000 0.450 201 K N 0.086 120.426 120.400 -0.101 0.000 2.009 201 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 201 K C 2.283 178.889 176.600 0.011 0.000 1.049 201 K CA 2.252 58.501 56.287 -0.063 0.000 0.929 201 K CB -0.150 32.278 32.500 -0.120 0.000 0.714 201 K HN 0.575 nan 8.250 nan 0.000 0.440 202 E N 0.331 120.555 120.200 0.041 0.000 2.072 202 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 202 E C 1.719 178.327 176.600 0.012 0.000 0.985 202 E CA 1.357 57.777 56.400 0.033 0.000 0.801 202 E CB 0.173 29.896 29.700 0.040 0.000 0.750 202 E HN 0.366 nan 8.360 nan 0.000 0.452 203 E N -0.016 120.191 120.200 0.011 0.000 2.107 203 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 203 E C 1.910 178.500 176.600 -0.017 0.000 0.982 203 E CA 0.930 57.328 56.400 -0.004 0.000 0.809 203 E CB 0.065 29.764 29.700 -0.003 0.000 0.756 203 E HN 0.276 nan 8.360 nan 0.000 0.459 204 E N -0.922 119.272 120.200 -0.010 0.000 2.251 204 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 204 E C 1.016 177.592 176.600 -0.039 0.000 0.964 204 E CA 0.594 56.980 56.400 -0.024 0.000 0.868 204 E CB 0.502 30.199 29.700 -0.005 0.000 0.828 204 E HN 0.288 nan 8.360 nan 0.000 0.481 205 G N 1.151 109.931 108.800 -0.033 0.000 2.175 205 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 205 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 205 G C 0.400 175.265 174.900 -0.058 0.000 0.982 205 G CA 0.521 45.602 45.100 -0.031 0.000 0.641 205 G HN 0.445 nan 8.290 nan 0.000 0.527 206 S N -0.614 115.016 115.700 -0.116 0.000 2.641 206 S HA 0.632 5.102 4.470 -0.000 0.000 0.261 206 S C 0.677 175.172 174.600 -0.175 0.000 1.257 206 S CA 0.336 58.381 58.200 -0.258 0.000 0.983 206 S CB 0.446 63.354 63.200 -0.487 0.000 0.990 206 S HN 1.309 nan 8.310 nan 0.000 0.572 207 F N -0.504 119.393 119.950 -0.089 0.000 3.074 207 F HA -0.198 4.329 4.527 -0.000 0.000 0.287 207 F C 1.196 177.002 175.800 0.010 0.000 0.932 207 F CA 0.467 58.430 58.000 -0.061 0.000 0.995 207 F CB -2.738 36.126 39.000 -0.227 0.000 0.966 207 F HN 0.826 nan 8.300 nan 0.000 0.721 208 N N 0.886 119.649 118.700 0.106 0.000 2.104 208 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 208 N C 1.722 177.315 175.510 0.139 0.000 1.024 208 N CA 1.781 54.890 53.050 0.099 0.000 0.853 208 N CB -0.185 38.331 38.487 0.048 0.000 1.008 208 N HN 0.399 nan 8.380 nan 0.000 0.424 209 N N -0.321 118.472 118.700 0.155 0.000 2.443 209 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 209 N C -0.783 174.841 175.510 0.189 0.000 1.037 209 N CA 0.293 53.436 53.050 0.155 0.000 0.896 209 N CB 0.061 38.638 38.487 0.149 0.000 0.959 209 N HN 0.021 nan 8.380 nan 0.000 0.442 210 V N 1.699 121.768 119.914 0.259 0.000 2.461 210 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 210 V C 0.284 176.553 176.094 0.291 0.000 1.047 210 V CA -0.713 61.760 62.300 0.287 0.000 0.955 210 V CB 1.003 33.051 31.823 0.376 0.000 0.988 210 V HN -0.007 nan 8.190 nan 0.000 0.471 211 I N 4.472 125.191 120.570 0.249 0.000 2.395 211 I HA 0.713 4.883 4.170 -0.000 0.000 0.289 211 I C 0.796 177.066 176.117 0.256 0.000 1.023 211 I CA 0.895 62.316 61.300 0.202 0.000 1.350 211 I CB 1.069 39.145 38.000 0.125 0.000 1.409 211 I HN 0.823 nan 8.210 nan 0.000 0.507 212 G N 0.000 108.889 108.800 0.148 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925