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_Z 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 0.000 174.760 174.700 0.099 0.000 1.109 1 T CA 0.000 62.154 62.100 0.091 0.000 1.349 1 T CB 0.000 68.907 68.868 0.066 0.000 0.612 2 T N 2.405 117.009 114.554 0.082 0.000 2.991 2 T HA 0.769 5.119 4.350 0.000 0.000 0.303 2 T C -0.553 174.185 174.700 0.062 0.000 1.015 2 T CA -0.892 61.254 62.100 0.077 0.000 1.007 2 T CB 1.700 70.620 68.868 0.086 0.000 1.034 2 T HN 0.917 nan 8.240 nan 0.000 0.446 3 T N 1.792 116.379 114.554 0.055 0.000 2.912 3 T HA 0.844 5.194 4.350 0.000 0.000 0.299 3 T C -0.959 173.771 174.700 0.050 0.000 1.052 3 T CA -1.001 61.134 62.100 0.059 0.000 0.996 3 T CB 1.670 70.577 68.868 0.065 0.000 1.070 3 T HN 0.633 nan 8.240 nan 0.000 0.465 4 L N -0.697 120.566 121.223 0.067 0.000 2.469 4 L HA 1.029 5.370 4.340 0.000 0.000 0.256 4 L C -1.630 175.314 176.870 0.123 0.000 1.006 4 L CA -1.348 53.542 54.840 0.084 0.000 0.832 4 L CB 1.117 43.211 42.059 0.058 0.000 1.421 4 L HN 1.252 nan 8.230 nan 0.000 0.410 5 A N 2.277 125.202 122.820 0.176 0.000 2.465 5 A HA 0.822 5.142 4.320 0.000 0.000 0.292 5 A C -1.395 176.330 177.584 0.234 0.000 1.041 5 A CA -0.380 51.742 52.037 0.141 0.000 0.718 5 A CB 1.236 20.333 19.000 0.161 0.000 1.266 5 A HN 1.000 nan 8.150 nan 0.000 0.403 6 F N -0.202 119.814 119.950 0.109 0.000 2.599 6 F HA 0.854 5.381 4.527 0.000 0.000 0.311 6 F C -0.356 175.571 175.800 0.211 0.000 1.076 6 F CA -1.059 56.993 58.000 0.087 0.000 0.937 6 F CB 1.541 40.545 39.000 0.007 0.000 1.282 6 F HN 0.564 nan 8.300 nan 0.000 0.460 7 R N 2.180 122.947 120.500 0.444 0.000 2.368 7 R HA 0.673 5.013 4.340 0.000 0.000 0.302 7 R C -1.378 175.263 176.300 0.568 0.000 1.002 7 R CA -0.507 55.839 56.100 0.410 0.000 0.929 7 R CB 1.172 31.680 30.300 0.347 0.000 1.073 7 R HN 0.772 nan 8.270 nan 0.000 0.464 8 F N -0.435 119.430 119.950 -0.140 0.000 3.016 8 F HA 0.221 4.748 4.527 0.000 0.000 0.324 8 F C 0.962 176.086 175.800 -1.127 0.000 1.196 8 F CA -1.009 56.609 58.000 -0.637 0.000 0.929 8 F CB 0.576 39.477 39.000 -0.165 0.000 1.440 8 F HN 0.357 nan 8.300 nan 0.000 0.505 9 Q N 1.169 120.156 119.800 -1.356 0.000 2.062 9 Q HA -0.105 4.235 4.340 0.000 0.000 0.209 9 Q C 1.339 176.881 176.000 -0.763 0.000 0.996 9 Q CA 2.703 57.934 55.803 -0.953 0.000 0.859 9 Q CB -1.040 27.422 28.738 -0.460 0.000 0.920 9 Q HN 1.071 nan 8.270 nan 0.000 0.415 10 G N -0.651 107.441 108.800 -1.181 0.000 3.448 10 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 10 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 10 G C 0.385 174.990 174.900 -0.492 0.000 1.173 10 G CA 0.472 45.178 45.100 -0.657 0.000 0.835 10 G HN 0.788 nan 8.290 nan 0.000 0.534 11 G N -0.164 108.178 108.800 -0.762 0.000 2.250 11 G HA2 -0.047 3.913 3.960 0.000 0.000 0.189 11 G HA3 -0.047 3.913 3.960 0.000 0.000 0.189 11 G C -1.005 173.876 174.900 -0.031 0.000 1.298 11 G CA -0.548 44.438 45.100 -0.191 0.000 1.246 11 G HN 0.428 nan 8.290 nan 0.000 0.513 12 I N 1.097 121.853 120.570 0.311 0.000 2.608 12 I HA 0.526 4.696 4.170 0.000 0.000 0.295 12 I C -0.631 175.639 176.117 0.255 0.000 1.049 12 I CA -0.998 60.468 61.300 0.277 0.000 1.063 12 I CB 2.025 40.129 38.000 0.173 0.000 1.248 12 I HN 0.298 nan 8.210 nan 0.000 0.424 13 I N 6.025 126.464 120.570 -0.218 0.000 2.378 13 I HA 0.409 4.579 4.170 0.000 0.000 0.291 13 I C -0.315 175.628 176.117 -0.291 0.000 0.992 13 I CA -0.707 60.352 61.300 -0.401 0.000 1.154 13 I CB 1.704 39.039 38.000 -1.109 0.000 1.315 13 I HN 0.125 nan 8.210 nan 0.000 0.448 14 V N 5.553 125.455 119.914 -0.020 0.000 2.444 14 V HA 0.821 4.941 4.120 0.000 0.000 0.294 14 V C 0.080 176.243 176.094 0.114 0.000 1.022 14 V CA -0.529 61.796 62.300 0.041 0.000 0.850 14 V CB 1.676 33.527 31.823 0.047 0.000 0.992 14 V HN 0.887 nan 8.190 nan 0.000 0.426 15 A N 4.710 127.587 122.820 0.095 0.000 2.449 15 A HA 1.001 5.321 4.320 0.000 0.000 0.302 15 A C -0.851 176.794 177.584 0.101 0.000 1.048 15 A CA -0.537 51.568 52.037 0.114 0.000 0.708 15 A CB 2.197 21.246 19.000 0.081 0.000 1.274 15 A HN 1.595 nan 8.150 nan 0.000 0.410 16 V N -0.354 119.626 119.914 0.111 0.000 3.188 16 V HA 0.784 4.904 4.120 0.000 0.000 0.305 16 V C -0.647 175.497 176.094 0.084 0.000 1.232 16 V CA -0.610 61.743 62.300 0.089 0.000 1.043 16 V CB 1.845 33.720 31.823 0.087 0.000 1.068 16 V HN 1.046 nan 8.190 nan 0.000 0.439 17 D N 1.383 121.823 120.400 0.067 0.000 2.496 17 D HA 0.486 5.126 4.640 0.000 0.000 0.283 17 D C 0.389 176.721 176.300 0.053 0.000 1.214 17 D CA 0.189 54.222 54.000 0.056 0.000 1.089 17 D CB 1.684 42.511 40.800 0.045 0.000 1.141 17 D HN 1.359 nan 8.370 nan 0.000 0.580 18 S N -1.960 113.761 115.700 0.036 0.000 2.949 18 S HA 0.199 4.669 4.470 0.000 0.000 0.246 18 S C 0.015 174.617 174.600 0.003 0.000 0.899 18 S CA -0.867 57.349 58.200 0.026 0.000 1.091 18 S CB 0.026 63.245 63.200 0.032 0.000 1.199 18 S HN 0.576 nan 8.310 nan 0.000 0.507 19 R N 1.110 121.610 120.500 0.001 0.000 2.540 19 R HA 0.828 5.168 4.340 0.000 0.000 0.287 19 R C -0.971 175.315 176.300 -0.024 0.000 0.980 19 R CA -0.247 55.841 56.100 -0.021 0.000 0.966 19 R CB 1.442 31.735 30.300 -0.011 0.000 1.106 19 R HN 0.409 nan 8.270 nan 0.000 0.480 20 A N 2.078 124.862 122.820 -0.060 0.000 2.393 20 A HA 0.561 4.881 4.320 0.000 0.000 0.306 20 A C -1.023 176.495 177.584 -0.110 0.000 1.050 20 A CA -0.677 51.320 52.037 -0.066 0.000 0.724 20 A CB 1.743 20.710 19.000 -0.055 0.000 1.248 20 A HN 0.801 nan 8.150 nan 0.000 0.424 21 T N -1.076 113.414 114.554 -0.106 0.000 2.900 21 T HA 0.783 5.133 4.350 0.000 0.000 0.295 21 T C -0.477 174.179 174.700 -0.072 0.000 1.044 21 T CA -0.127 61.904 62.100 -0.115 0.000 0.995 21 T CB 1.890 70.681 68.868 -0.129 0.000 1.072 21 T HN 1.804 nan 8.240 nan 0.000 0.473 22 A N 1.557 124.404 122.820 0.045 0.000 2.586 22 A HA 0.847 5.167 4.320 0.000 0.000 0.320 22 A C 1.070 178.726 177.584 0.120 0.000 1.281 22 A CA 0.117 52.214 52.037 0.098 0.000 0.775 22 A CB -0.370 18.764 19.000 0.224 0.000 1.122 22 A HN 2.217 nan 8.150 nan 0.000 0.470 23 G N 2.284 111.099 108.800 0.024 0.000 2.588 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 23 G C 0.586 175.553 174.900 0.111 0.000 1.211 23 G CA 0.439 45.574 45.100 0.058 0.000 0.958 23 G HN 0.702 nan 8.290 nan 0.000 0.543 24 N N 0.269 119.074 118.700 0.176 0.000 2.220 24 N HA 0.099 4.839 4.740 0.000 0.000 0.195 24 N C 0.492 176.141 175.510 0.231 0.000 1.123 24 N CA 0.293 53.468 53.050 0.209 0.000 0.874 24 N CB 0.384 38.970 38.487 0.165 0.000 0.995 24 N HN 0.632 nan 8.380 nan 0.000 0.498 25 W N 2.734 124.056 121.300 0.036 0.000 2.304 25 W HA 0.228 4.888 4.660 0.000 0.000 0.313 25 W C -0.927 175.606 176.519 0.024 0.000 1.323 25 W CA -0.275 57.084 57.345 0.023 0.000 1.223 25 W CB 0.688 30.152 29.460 0.008 0.000 1.237 25 W HN -0.379 nan 8.180 nan 0.000 0.535 26 V N 9.137 128.697 119.914 -0.590 0.000 2.370 26 V HA 0.013 4.133 4.120 0.000 0.000 0.257 26 V C 1.291 176.686 176.094 -1.165 0.000 1.064 26 V CA 0.663 62.584 62.300 -0.632 0.000 0.975 26 V CB 0.087 31.669 31.823 -0.401 0.000 1.067 26 V HN 0.805 nan 8.190 nan 0.000 0.485 27 A N 4.164 126.487 122.820 -0.828 0.000 1.930 27 A HA 0.082 4.402 4.320 0.000 0.000 0.217 27 A C 1.225 178.625 177.584 -0.306 0.000 1.175 27 A CA 1.433 53.141 52.037 -0.548 0.000 0.627 27 A CB 0.082 19.013 19.000 -0.115 0.000 0.815 27 A HN 0.770 nan 8.150 nan 0.000 0.443 28 S N -2.476 113.076 115.700 -0.246 0.000 2.537 28 S HA 0.445 4.915 4.470 0.000 0.000 0.271 28 S C -0.701 173.823 174.600 -0.126 0.000 1.148 28 S CA -0.588 57.525 58.200 -0.145 0.000 0.868 28 S CB 1.275 64.432 63.200 -0.071 0.000 1.115 28 S HN 0.240 nan 8.310 nan 0.000 0.461 29 Q N 1.660 121.404 119.800 -0.094 0.000 2.171 29 Q HA 0.168 4.508 4.340 0.000 0.000 0.218 29 Q C 0.358 176.339 176.000 -0.033 0.000 0.822 29 Q CA 0.365 56.128 55.803 -0.067 0.000 0.987 29 Q CB 1.166 29.863 28.738 -0.068 0.000 1.144 29 Q HN 0.849 nan 8.270 nan 0.000 0.494 30 T N -2.958 111.579 114.554 -0.027 0.000 3.415 30 T HA 0.331 4.681 4.350 0.000 0.000 0.282 30 T C 0.232 174.931 174.700 -0.001 0.000 1.007 30 T CA -0.270 61.825 62.100 -0.007 0.000 0.958 30 T CB 0.034 68.899 68.868 -0.005 0.000 1.171 30 T HN -0.227 nan 8.240 nan 0.000 0.500 31 V N 1.768 121.680 119.914 -0.003 0.000 2.614 31 V HA 0.353 4.473 4.120 0.000 0.000 0.291 31 V C 0.280 176.382 176.094 0.014 0.000 1.049 31 V CA -0.553 61.748 62.300 0.001 0.000 1.038 31 V CB 0.761 32.582 31.823 -0.004 0.000 0.980 31 V HN 0.362 nan 8.190 nan 0.000 0.481 32 K N 4.146 124.551 120.400 0.009 0.000 2.263 32 K HA 0.357 4.677 4.320 0.000 0.000 0.282 32 K C 0.776 177.381 176.600 0.008 0.000 1.089 32 K CA 0.103 56.398 56.287 0.013 0.000 0.907 32 K CB 0.485 32.981 32.500 -0.006 0.000 1.148 32 K HN 0.410 nan 8.250 nan 0.000 0.470 33 R N 1.227 121.740 120.500 0.023 0.000 2.334 33 R HA 0.156 4.496 4.340 0.000 0.000 0.216 33 R C -0.299 175.993 176.300 -0.014 0.000 0.905 33 R CA -0.006 56.101 56.100 0.013 0.000 1.064 33 R CB 0.548 30.865 30.300 0.030 0.000 1.046 33 R HN 0.180 nan 8.270 nan 0.000 0.508 34 V N 1.863 121.751 119.914 -0.043 0.000 2.417 34 V HA 0.289 4.409 4.120 0.000 0.000 0.291 34 V C -0.358 175.620 176.094 -0.193 0.000 1.024 34 V CA -0.818 61.384 62.300 -0.163 0.000 0.861 34 V CB 1.829 33.466 31.823 -0.310 0.000 0.985 34 V HN 0.011 nan 8.190 nan 0.000 0.436 35 I N 4.084 124.547 120.570 -0.179 0.000 2.331 35 I HA 0.294 4.464 4.170 0.000 0.000 0.292 35 I C 0.544 176.541 176.117 -0.200 0.000 0.998 35 I CA 0.083 61.302 61.300 -0.135 0.000 1.267 35 I CB 1.398 39.364 38.000 -0.056 0.000 1.386 35 I HN 0.600 nan 8.210 nan 0.000 0.476 36 E N 6.559 126.655 120.200 -0.173 0.000 1.924 36 E HA 0.208 4.558 4.350 0.000 0.000 0.261 36 E C 0.969 177.596 176.600 0.045 0.000 1.088 36 E CA -0.023 56.304 56.400 -0.121 0.000 0.909 36 E CB 0.417 30.102 29.700 -0.025 0.000 1.112 36 E HN 0.566 nan 8.360 nan 0.000 0.425 37 I N 2.052 122.650 120.570 0.046 0.000 2.118 37 I HA -0.331 3.839 4.170 0.000 0.000 0.241 37 I C 0.921 177.110 176.117 0.120 0.000 1.070 37 I CA 1.308 62.652 61.300 0.073 0.000 1.327 37 I CB -0.362 37.680 38.000 0.069 0.000 1.034 37 I HN 0.534 nan 8.210 nan 0.000 0.405 38 N N -2.217 116.610 118.700 0.212 0.000 3.179 38 N HA 0.205 4.945 4.740 0.000 0.000 0.250 38 N C -2.595 173.099 175.510 0.305 0.000 1.507 38 N CA -1.453 51.731 53.050 0.223 0.000 0.883 38 N CB 0.529 39.132 38.487 0.193 0.000 1.435 38 N HN -0.383 nan 8.380 nan 0.000 0.532 39 P HA 0.121 nan 4.420 nan 0.000 0.231 39 P C -0.219 176.645 177.300 -0.727 0.000 1.158 39 P CA 1.113 63.941 63.100 -0.453 0.000 0.763 39 P CB -0.110 31.235 31.700 -0.591 0.000 0.805 40 F N -2.650 117.305 119.950 0.008 0.000 2.752 40 F HA 0.257 4.784 4.527 0.000 0.000 0.310 40 F C 0.906 176.851 175.800 0.242 0.000 1.097 40 F CA -0.091 57.957 58.000 0.079 0.000 1.238 40 F CB 0.240 39.256 39.000 0.027 0.000 1.061 40 F HN -0.294 nan 8.300 nan 0.000 0.591 41 L N 1.467 122.951 121.223 0.435 0.000 2.362 41 L HA 0.594 4.934 4.340 0.000 0.000 0.271 41 L C -0.776 176.206 176.870 0.186 0.000 1.002 41 L CA -0.669 54.343 54.840 0.286 0.000 0.818 41 L CB 2.511 44.682 42.059 0.187 0.000 1.298 41 L HN -0.136 nan 8.230 nan 0.000 0.420 42 L N 1.198 122.451 121.223 0.049 0.000 2.341 42 L HA 0.867 5.207 4.340 0.000 0.000 0.267 42 L C -0.003 176.814 176.870 -0.088 0.000 1.009 42 L CA -0.609 54.134 54.840 -0.161 0.000 0.819 42 L CB 2.307 44.166 42.059 -0.333 0.000 1.323 42 L HN 0.701 nan 8.230 nan 0.000 0.425 43 G N -0.294 108.428 108.800 -0.129 0.000 2.638 43 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 43 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 43 G C -0.898 173.955 174.900 -0.079 0.000 1.365 43 G CA -0.365 44.699 45.100 -0.059 0.000 0.987 43 G HN 0.484 nan 8.290 nan 0.000 0.495 44 T N -0.455 114.078 114.554 -0.035 0.000 2.867 44 T HA 0.646 4.996 4.350 0.000 0.000 0.282 44 T C 0.187 174.887 174.700 -0.000 0.000 1.000 44 T CA -0.738 61.351 62.100 -0.019 0.000 1.042 44 T CB 1.800 70.678 68.868 0.016 0.000 0.973 44 T HN 0.576 nan 8.240 nan 0.000 0.465 45 M N 3.045 122.648 119.600 0.005 0.000 2.080 45 M HA 0.617 5.097 4.480 0.000 0.000 0.350 45 M C -1.116 175.201 176.300 0.027 0.000 1.173 45 M CA -0.492 54.818 55.300 0.016 0.000 1.052 45 M CB 0.237 32.843 32.600 0.011 0.000 1.577 45 M HN 1.000 nan 8.290 nan 0.000 0.455 46 A N 4.025 126.863 122.820 0.031 0.000 2.540 46 A HA 0.833 5.153 4.320 0.000 0.000 0.297 46 A C -0.116 177.489 177.584 0.035 0.000 1.056 46 A CA 0.188 52.249 52.037 0.041 0.000 0.700 46 A CB 1.039 20.077 19.000 0.064 0.000 1.280 46 A HN 1.423 nan 8.150 nan 0.000 0.398 47 G N 0.733 109.551 108.800 0.030 0.000 2.715 47 G HA2 0.398 4.358 3.960 0.000 0.000 0.221 47 G HA3 0.398 4.358 3.960 0.000 0.000 0.221 47 G C 0.645 175.551 174.900 0.011 0.000 1.204 47 G CA 0.079 45.192 45.100 0.022 0.000 1.063 47 G HN 2.228 nan 8.290 nan 0.000 0.586 48 G N 0.339 109.146 108.800 0.011 0.000 2.355 48 G HA2 0.662 4.622 3.960 0.000 0.000 0.276 48 G HA3 0.662 4.622 3.960 0.000 0.000 0.276 48 G C 1.117 176.025 174.900 0.012 0.000 1.198 48 G CA 1.265 46.368 45.100 0.005 0.000 0.876 48 G HN 1.824 nan 8.290 nan 0.000 0.478 49 A N 3.160 125.983 122.820 0.004 0.000 1.865 49 A HA 0.084 4.404 4.320 0.000 0.000 0.217 49 A C 2.772 180.363 177.584 0.012 0.000 1.191 49 A CA 2.509 54.550 52.037 0.007 0.000 0.623 49 A CB -0.780 18.220 19.000 0.000 0.000 0.826 49 A HN 1.221 nan 8.150 nan 0.000 0.444 50 A N -0.068 122.749 122.820 -0.004 0.000 1.877 50 A HA -0.196 4.124 4.320 0.000 0.000 0.216 50 A C 1.802 179.386 177.584 0.001 0.000 1.186 50 A CA 1.991 54.018 52.037 -0.018 0.000 0.620 50 A CB -0.760 18.200 19.000 -0.067 0.000 0.822 50 A HN 0.472 nan 8.150 nan 0.000 0.443 51 D N -0.235 120.175 120.400 0.016 0.000 2.106 51 D HA -0.163 4.477 4.640 0.000 0.000 0.191 51 D C 2.110 178.532 176.300 0.203 0.000 0.997 51 D CA 1.680 55.751 54.000 0.118 0.000 0.834 51 D CB -0.808 40.055 40.800 0.105 0.000 0.956 51 D HN 0.457 nan 8.370 nan 0.000 0.448 52 C N 0.357 119.731 119.300 0.123 0.000 2.436 52 C HA -0.115 4.345 4.460 0.000 0.000 0.277 52 C C 2.736 177.791 174.990 0.109 0.000 1.241 52 C CA 0.575 59.664 59.018 0.117 0.000 1.721 52 C CB -0.996 26.780 27.740 0.060 0.000 2.043 52 C HN 0.428 nan 8.230 nan 0.000 0.472 53 Q N -0.539 119.301 119.800 0.067 0.000 2.077 53 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 53 Q C 2.029 178.052 176.000 0.037 0.000 0.989 53 Q CA 2.055 57.884 55.803 0.043 0.000 0.853 53 Q CB -0.315 28.440 28.738 0.029 0.000 0.907 53 Q HN 0.720 nan 8.270 nan 0.000 0.418 54 F N -0.907 118.947 119.950 -0.160 0.000 2.084 54 F HA -0.182 4.345 4.527 0.000 0.000 0.296 54 F C 1.427 177.026 175.800 -0.335 0.000 1.111 54 F CA 1.672 59.467 58.000 -0.343 0.000 1.224 54 F CB -0.360 38.271 39.000 -0.615 0.000 0.991 54 F HN 0.157 nan 8.300 nan 0.000 0.471 55 W N 0.693 122.101 121.300 0.180 0.000 2.467 55 W HA -0.041 4.619 4.660 0.000 0.000 0.275 55 W C 2.220 178.846 176.519 0.177 0.000 1.239 55 W CA 0.821 58.235 57.345 0.114 0.000 1.266 55 W CB -0.269 29.219 29.460 0.048 0.000 1.112 55 W HN 0.056 nan 8.180 nan 0.000 0.576 56 E N -0.711 119.653 120.200 0.274 0.000 2.230 56 E HA -0.086 4.264 4.350 0.000 0.000 0.192 56 E C 1.918 178.588 176.600 0.117 0.000 0.987 56 E CA 1.210 57.723 56.400 0.188 0.000 0.841 56 E CB -0.133 29.633 29.700 0.109 0.000 0.783 56 E HN 0.131 nan 8.360 nan 0.000 0.481 57 T N 0.392 114.973 114.554 0.045 0.000 2.812 57 T HA -0.150 4.200 4.350 0.000 0.000 0.264 57 T C 1.232 175.943 174.700 0.019 0.000 1.042 57 T CA 0.893 62.985 62.100 -0.014 0.000 1.140 57 T CB -0.290 68.522 68.868 -0.094 0.000 0.870 57 T HN 0.400 nan 8.240 nan 0.000 0.445 58 W N 1.800 122.970 121.300 -0.215 0.000 2.363 58 W HA -0.088 4.572 4.660 0.000 0.000 0.296 58 W C 1.814 178.331 176.519 -0.003 0.000 1.212 58 W CA 0.505 57.759 57.345 -0.152 0.000 1.260 58 W CB -0.541 28.827 29.460 -0.153 0.000 1.131 58 W HN 0.149 nan 8.180 nan 0.000 0.530 59 L N 1.691 123.081 121.223 0.277 0.000 2.012 59 L HA -0.001 4.339 4.340 0.000 0.000 0.210 59 L C 2.471 179.279 176.870 -0.103 0.000 1.073 59 L CA 2.743 57.602 54.840 0.032 0.000 0.748 59 L CB -1.527 40.634 42.059 0.170 0.000 0.891 59 L HN 0.131 nan 8.230 nan 0.000 0.431 60 G N -1.735 107.049 108.800 -0.026 0.000 2.485 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 60 G C 1.558 176.408 174.900 -0.083 0.000 1.115 60 G CA 1.050 46.132 45.100 -0.030 0.000 0.751 60 G HN 0.513 nan 8.290 nan 0.000 0.567 61 S N 0.010 115.617 115.700 -0.155 0.000 2.362 61 S HA -0.039 4.431 4.470 0.000 0.000 0.221 61 S C 2.413 176.862 174.600 -0.252 0.000 1.032 61 S CA 0.765 58.853 58.200 -0.187 0.000 0.973 61 S CB -0.147 62.929 63.200 -0.207 0.000 0.849 61 S HN 0.297 nan 8.310 nan 0.000 0.465 62 Q N 0.568 120.106 119.800 -0.438 0.000 2.170 62 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 62 Q C 2.434 178.312 176.000 -0.203 0.000 0.976 62 Q CA 0.904 56.459 55.803 -0.412 0.000 0.858 62 Q CB -0.904 27.419 28.738 -0.692 0.000 0.907 62 Q HN 0.539 nan 8.270 nan 0.000 0.433 63 C N 0.235 119.434 119.300 -0.168 0.000 2.446 63 C HA -0.076 4.384 4.460 0.000 0.000 0.277 63 C C 2.813 177.789 174.990 -0.024 0.000 1.275 63 C CA 0.680 59.643 59.018 -0.092 0.000 1.727 63 C CB -0.726 26.969 27.740 -0.075 0.000 2.010 63 C HN 0.462 nan 8.230 nan 0.000 0.486 64 R N 0.870 121.345 120.500 -0.041 0.000 2.081 64 R HA -0.075 4.265 4.340 0.000 0.000 0.235 64 R C 1.829 178.119 176.300 -0.016 0.000 1.131 64 R CA 1.611 57.699 56.100 -0.019 0.000 0.960 64 R CB -1.008 29.275 30.300 -0.028 0.000 0.856 64 R HN 0.313 nan 8.270 nan 0.000 0.436 65 L N 0.093 121.294 121.223 -0.036 0.000 2.046 65 L HA -0.121 4.219 4.340 0.000 0.000 0.208 65 L C 2.233 179.100 176.870 -0.005 0.000 1.077 65 L CA 2.358 57.179 54.840 -0.033 0.000 0.747 65 L CB -1.115 40.908 42.059 -0.060 0.000 0.896 65 L HN 0.456 nan 8.230 nan 0.000 0.432 66 H N -0.422 118.597 119.070 -0.084 0.000 2.353 66 H HA -0.150 4.406 4.556 0.000 0.000 0.300 66 H C 2.021 177.312 175.328 -0.063 0.000 1.090 66 H CA 2.094 58.099 56.048 -0.072 0.000 1.327 66 H CB 0.189 29.904 29.762 -0.078 0.000 1.383 66 H HN 0.460 nan 8.280 nan 0.000 0.508 67 E N 0.062 120.304 120.200 0.071 0.000 2.204 67 E HA -0.122 4.228 4.350 0.000 0.000 0.194 67 E C 2.251 178.813 176.600 -0.062 0.000 0.989 67 E CA 0.890 57.291 56.400 0.002 0.000 0.824 67 E CB 0.079 29.790 29.700 0.018 0.000 0.756 67 E HN 0.523 nan 8.360 nan 0.000 0.477 68 L N 0.183 121.373 121.223 -0.055 0.000 2.072 68 L HA -0.121 4.219 4.340 0.000 0.000 0.205 68 L C 2.549 179.371 176.870 -0.080 0.000 1.079 68 L CA 0.941 55.748 54.840 -0.056 0.000 0.752 68 L CB -0.073 41.962 42.059 -0.041 0.000 0.906 68 L HN -0.027 nan 8.230 nan 0.000 0.436 69 R N -0.279 120.155 120.500 -0.111 0.000 2.062 69 R HA -0.088 4.252 4.340 0.000 0.000 0.229 69 R C 1.885 178.089 176.300 -0.161 0.000 1.128 69 R CA 1.069 57.093 56.100 -0.126 0.000 0.960 69 R CB 0.046 30.264 30.300 -0.136 0.000 0.855 69 R HN 0.199 nan 8.270 nan 0.000 0.432 70 E N -0.019 120.028 120.200 -0.256 0.000 2.474 70 E HA 0.033 4.383 4.350 0.000 0.000 0.195 70 E C 0.052 176.559 176.600 -0.155 0.000 1.039 70 E CA 0.072 56.324 56.400 -0.246 0.000 0.881 70 E CB 0.597 30.040 29.700 -0.430 0.000 0.970 70 E HN 0.079 nan 8.360 nan 0.000 0.486 71 K N 0.726 121.053 120.400 -0.122 0.000 3.193 71 K HA -0.228 4.092 4.320 0.000 0.000 0.294 71 K C -0.022 176.539 176.600 -0.065 0.000 1.185 71 K CA 1.173 57.414 56.287 -0.078 0.000 0.866 71 K CB -0.942 31.522 32.500 -0.061 0.000 1.227 71 K HN 0.199 nan 8.250 nan 0.000 0.467 72 E N 0.078 120.238 120.200 -0.066 0.000 2.314 72 E HA 0.321 4.671 4.350 0.000 0.000 0.272 72 E C -0.867 175.735 176.600 0.002 0.000 0.884 72 E CA -1.079 55.300 56.400 -0.034 0.000 0.753 72 E CB 1.341 31.033 29.700 -0.015 0.000 1.213 72 E HN 0.209 nan 8.360 nan 0.000 0.432 73 R N 3.452 123.920 120.500 -0.053 0.000 2.585 73 R HA 0.104 4.444 4.340 0.000 0.000 0.275 73 R C 0.033 176.321 176.300 -0.019 0.000 1.018 73 R CA 0.039 56.078 56.100 -0.102 0.000 1.072 73 R CB 0.374 30.532 30.300 -0.236 0.000 0.953 73 R HN 0.571 nan 8.270 nan 0.000 0.419 74 I N 3.425 123.963 120.570 -0.054 0.000 2.634 74 I HA -0.003 4.167 4.170 0.000 0.000 0.284 74 I C 0.156 176.197 176.117 -0.126 0.000 1.124 74 I CA 0.212 61.397 61.300 -0.193 0.000 1.417 74 I CB 0.929 38.710 38.000 -0.365 0.000 1.396 74 I HN 0.825 nan 8.210 nan 0.000 0.571 75 S N 5.459 121.089 115.700 -0.117 0.000 2.601 75 S HA 0.172 4.642 4.470 0.000 0.000 0.271 75 S C 1.004 175.582 174.600 -0.037 0.000 1.305 75 S CA -0.906 57.273 58.200 -0.034 0.000 1.022 75 S CB 1.746 64.942 63.200 -0.005 0.000 0.940 75 S HN 0.515 nan 8.310 nan 0.000 0.525 76 V N 2.147 122.090 119.914 0.048 0.000 2.490 76 V HA -0.151 3.969 4.120 0.000 0.000 0.250 76 V C 2.876 178.932 176.094 -0.065 0.000 1.061 76 V CA 2.151 64.493 62.300 0.070 0.000 1.064 76 V CB -1.828 30.126 31.823 0.218 0.000 0.670 76 V HN 1.017 nan 8.190 nan 0.000 0.461 77 A N 0.147 122.942 122.820 -0.041 0.000 1.902 77 A HA -0.084 4.236 4.320 0.000 0.000 0.217 77 A C 2.409 179.819 177.584 -0.290 0.000 1.181 77 A CA 2.085 53.968 52.037 -0.256 0.000 0.623 77 A CB -0.668 18.339 19.000 0.012 0.000 0.818 77 A HN 0.560 nan 8.150 nan 0.000 0.443 78 A N -0.434 122.280 122.820 -0.177 0.000 1.930 78 A HA 0.314 4.634 4.320 0.000 0.000 0.215 78 A C 2.477 179.944 177.584 -0.195 0.000 1.176 78 A CA 1.684 53.613 52.037 -0.179 0.000 0.632 78 A CB -0.917 17.966 19.000 -0.195 0.000 0.819 78 A HN 0.943 nan 8.150 nan 0.000 0.445 79 A N 0.656 123.362 122.820 -0.190 0.000 1.858 79 A HA -0.124 4.197 4.320 0.000 0.000 0.216 79 A C 2.553 180.059 177.584 -0.128 0.000 1.190 79 A CA 2.534 54.482 52.037 -0.148 0.000 0.617 79 A CB -1.150 17.790 19.000 -0.100 0.000 0.827 79 A HN 0.993 nan 8.150 nan 0.000 0.443 80 S N -0.175 115.409 115.700 -0.192 0.000 2.383 80 S HA -0.224 4.247 4.470 0.000 0.000 0.229 80 S C 1.908 176.392 174.600 -0.193 0.000 1.030 80 S CA 1.728 59.800 58.200 -0.214 0.000 1.002 80 S CB -0.383 62.561 63.200 -0.427 0.000 0.829 80 S HN 0.572 nan 8.310 nan 0.000 0.467 81 K N 0.743 121.005 120.400 -0.229 0.000 2.211 81 K HA 0.154 4.474 4.320 0.000 0.000 0.203 81 K C 1.981 178.545 176.600 -0.060 0.000 1.050 81 K CA 1.039 57.237 56.287 -0.148 0.000 0.945 81 K CB -0.288 32.121 32.500 -0.150 0.000 0.732 81 K HN 0.462 nan 8.250 nan 0.000 0.451 82 I N 0.646 121.189 120.570 -0.044 0.000 2.179 82 I HA -0.292 3.878 4.170 0.000 0.000 0.242 82 I C 2.167 178.372 176.117 0.147 0.000 1.088 82 I CA 0.680 62.004 61.300 0.039 0.000 1.357 82 I CB -0.160 37.830 38.000 -0.018 0.000 1.051 82 I HN 0.206 nan 8.210 nan 0.000 0.409 83 L N 0.161 121.455 121.223 0.118 0.000 2.005 83 L HA -0.208 4.132 4.340 0.000 0.000 0.207 83 L C 2.696 179.586 176.870 0.033 0.000 1.072 83 L CA 2.124 57.051 54.840 0.145 0.000 0.744 83 L CB -0.808 41.310 42.059 0.100 0.000 0.895 83 L HN 0.170 nan 8.230 nan 0.000 0.433 84 S N -0.519 115.173 115.700 -0.014 0.000 2.374 84 S HA -0.268 4.202 4.470 0.000 0.000 0.227 84 S C 1.861 176.459 174.600 -0.003 0.000 1.037 84 S CA 2.124 60.303 58.200 -0.034 0.000 1.024 84 S CB -0.643 62.518 63.200 -0.064 0.000 0.861 84 S HN 0.708 nan 8.310 nan 0.000 0.456 85 N N 0.685 119.390 118.700 0.008 0.000 2.244 85 N HA -0.030 4.710 4.740 0.000 0.000 0.183 85 N C 1.831 177.373 175.510 0.053 0.000 1.016 85 N CA 1.002 54.075 53.050 0.038 0.000 0.866 85 N CB -0.177 38.329 38.487 0.032 0.000 0.980 85 N HN 0.292 nan 8.380 nan 0.000 0.430 86 L N 1.250 122.480 121.223 0.012 0.000 1.994 86 L HA -0.100 4.240 4.340 0.000 0.000 0.208 86 L C 2.030 178.807 176.870 -0.156 0.000 1.071 86 L CA 1.541 56.313 54.840 -0.114 0.000 0.745 86 L CB -0.891 41.016 42.059 -0.254 0.000 0.892 86 L HN 0.025 nan 8.230 nan 0.000 0.431 87 V N -0.309 119.505 119.914 -0.167 0.000 2.380 87 V HA -0.351 3.769 4.120 0.000 0.000 0.251 87 V C 2.386 178.477 176.094 -0.004 0.000 1.063 87 V CA 2.110 64.327 62.300 -0.139 0.000 1.055 87 V CB -0.766 30.984 31.823 -0.121 0.000 0.657 87 V HN 0.571 nan 8.190 nan 0.000 0.455 88 Y N 0.150 120.398 120.300 -0.086 0.000 2.314 88 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 88 Y C 2.592 178.444 175.900 -0.079 0.000 1.129 88 Y CA 1.421 59.483 58.100 -0.064 0.000 1.201 88 Y CB -0.058 38.370 38.460 -0.053 0.000 0.999 88 Y HN 0.225 nan 8.280 nan 0.000 0.541 89 Q N -0.758 118.982 119.800 -0.100 0.000 2.124 89 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 89 Q C 1.428 177.211 176.000 -0.361 0.000 0.977 89 Q CA 1.616 57.265 55.803 -0.257 0.000 0.850 89 Q CB -0.595 27.963 28.738 -0.299 0.000 0.901 89 Q HN 0.657 nan 8.270 nan 0.000 0.429 90 Y N 0.486 120.644 120.300 -0.235 0.000 2.471 90 Y HA 0.111 4.661 4.550 0.000 0.000 0.286 90 Y C 0.685 176.470 175.900 -0.192 0.000 1.188 90 Y CA -0.160 57.817 58.100 -0.205 0.000 1.286 90 Y CB 0.126 38.452 38.460 -0.223 0.000 1.072 90 Y HN -0.135 nan 8.280 nan 0.000 0.517 91 K N 0.402 120.720 120.400 -0.137 0.000 2.472 91 K HA 0.153 4.473 4.320 0.000 0.000 0.280 91 K C 1.178 177.711 176.600 -0.112 0.000 1.028 91 K CA 1.252 57.450 56.287 -0.150 0.000 1.045 91 K CB -0.152 32.171 32.500 -0.295 0.000 0.902 91 K HN 0.535 nan 8.250 nan 0.000 0.478 92 G N 2.356 111.121 108.800 -0.058 0.000 2.213 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.236 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.236 92 G C 0.729 175.617 174.900 -0.020 0.000 0.991 92 G CA 0.313 45.388 45.100 -0.042 0.000 0.629 92 G HN 0.736 nan 8.290 nan 0.000 0.517 93 A N -0.156 122.664 122.820 -0.001 0.000 2.072 93 A HA 0.571 4.891 4.320 0.000 0.000 0.216 93 A C 2.444 180.032 177.584 0.007 0.000 1.156 93 A CA 2.232 54.282 52.037 0.022 0.000 0.701 93 A CB -0.263 18.791 19.000 0.091 0.000 0.816 93 A HN 2.434 nan 8.150 nan 0.000 0.458 94 G N -1.602 107.196 108.800 -0.005 0.000 2.183 94 G HA2 -0.111 3.849 3.960 0.000 0.000 0.168 94 G HA3 -0.111 3.849 3.960 0.000 0.000 0.168 94 G C 0.050 174.935 174.900 -0.026 0.000 1.008 94 G CA -0.114 44.977 45.100 -0.014 0.000 0.677 94 G HN 0.303 nan 8.290 nan 0.000 0.498 95 L N 1.068 122.269 121.223 -0.038 0.000 2.467 95 L HA 0.551 4.891 4.340 0.000 0.000 0.270 95 L C 0.793 177.648 176.870 -0.024 0.000 1.205 95 L CA 0.438 55.249 54.840 -0.048 0.000 0.828 95 L CB 1.389 43.393 42.059 -0.091 0.000 1.101 95 L HN 0.225 nan 8.230 nan 0.000 0.479 96 S N 4.412 120.106 115.700 -0.011 0.000 2.779 96 S HA 0.738 5.208 4.470 0.000 0.000 0.293 96 S C -0.755 173.849 174.600 0.007 0.000 1.150 96 S CA -0.762 57.438 58.200 -0.001 0.000 1.057 96 S CB 0.520 63.721 63.200 0.001 0.000 1.021 96 S HN 0.559 nan 8.310 nan 0.000 0.485 97 M N 2.954 122.553 119.600 -0.000 0.000 2.414 97 M HA 0.668 5.148 4.480 0.000 0.000 0.287 97 M C -0.640 175.637 176.300 -0.038 0.000 1.181 97 M CA -0.890 54.407 55.300 -0.005 0.000 0.933 97 M CB 1.563 34.166 32.600 0.006 0.000 1.732 97 M HN 0.569 nan 8.290 nan 0.000 0.486 98 G N 1.063 109.847 108.800 -0.026 0.000 2.730 98 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 98 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 98 G C -1.482 173.383 174.900 -0.058 0.000 1.456 98 G CA -0.393 44.677 45.100 -0.049 0.000 0.996 98 G HN 0.862 nan 8.290 nan 0.000 0.528 99 T N 1.016 115.451 114.554 -0.198 0.000 2.896 99 T HA 0.694 5.045 4.350 0.000 0.000 0.297 99 T C -0.935 173.699 174.700 -0.110 0.000 1.108 99 T CA -0.585 61.459 62.100 -0.094 0.000 1.004 99 T CB 1.569 70.398 68.868 -0.065 0.000 1.159 99 T HN 0.290 nan 8.240 nan 0.000 0.499 100 M N 3.769 123.365 119.600 -0.006 0.000 2.243 100 M HA 0.565 5.045 4.480 0.000 0.000 0.324 100 M C -0.880 175.448 176.300 0.047 0.000 1.031 100 M CA -0.607 54.715 55.300 0.036 0.000 0.949 100 M CB 1.581 34.253 32.600 0.119 0.000 1.615 100 M HN 0.395 nan 8.290 nan 0.000 0.430 101 I N 3.231 123.849 120.570 0.080 0.000 2.312 101 I HA 0.332 4.502 4.170 0.000 0.000 0.290 101 I C -0.801 175.410 176.117 0.156 0.000 1.008 101 I CA -0.394 60.962 61.300 0.093 0.000 1.226 101 I CB 0.433 38.477 38.000 0.074 0.000 1.371 101 I HN 0.649 nan 8.210 nan 0.000 0.468 102 C N 4.853 124.229 119.300 0.127 0.000 2.417 102 C HA 0.960 5.420 4.460 0.000 0.000 0.324 102 C C 0.673 175.771 174.990 0.180 0.000 1.240 102 C CA -0.523 58.590 59.018 0.157 0.000 1.632 102 C CB 0.929 28.741 27.740 0.120 0.000 2.241 102 C HN 0.995 nan 8.230 nan 0.000 0.499 103 G N 0.834 109.762 108.800 0.214 0.000 2.646 103 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 103 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 103 G C -2.323 172.755 174.900 0.296 0.000 1.445 103 G CA -0.192 45.061 45.100 0.255 0.000 0.814 103 G HN 0.542 nan 8.290 nan 0.000 0.495 104 Y N 1.931 122.328 120.300 0.161 0.000 2.445 104 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 104 Y C 0.261 176.232 175.900 0.119 0.000 1.037 104 Y CA -1.229 56.949 58.100 0.130 0.000 1.296 104 Y CB 1.076 39.598 38.460 0.104 0.000 1.099 104 Y HN 0.815 nan 8.280 nan 0.000 0.496 105 T N 1.072 115.875 114.554 0.414 0.000 2.952 105 T HA 0.392 4.742 4.350 0.000 0.000 0.286 105 T C 1.002 175.839 174.700 0.229 0.000 1.024 105 T CA -0.772 61.461 62.100 0.221 0.000 1.029 105 T CB 2.200 71.144 68.868 0.127 0.000 1.094 105 T HN 0.475 nan 8.240 nan 0.000 0.515 106 R N 0.959 121.525 120.500 0.110 0.000 2.073 106 R HA -0.026 4.314 4.340 0.000 0.000 0.234 106 R C 1.822 178.189 176.300 0.113 0.000 1.134 106 R CA 1.791 57.949 56.100 0.098 0.000 0.952 106 R CB -0.849 29.474 30.300 0.039 0.000 0.850 106 R HN 0.709 nan 8.270 nan 0.000 0.433 107 K N 0.192 120.647 120.400 0.091 0.000 2.148 107 K HA -0.050 4.270 4.320 0.000 0.000 0.204 107 K C 1.844 178.503 176.600 0.098 0.000 1.050 107 K CA 1.930 58.266 56.287 0.081 0.000 0.942 107 K CB 0.002 32.539 32.500 0.063 0.000 0.724 107 K HN 0.406 nan 8.250 nan 0.000 0.446 108 E N -0.632 119.643 120.200 0.125 0.000 2.290 108 E HA 0.214 4.564 4.350 0.000 0.000 0.197 108 E C 0.587 177.262 176.600 0.125 0.000 0.948 108 E CA 0.234 56.709 56.400 0.124 0.000 0.895 108 E CB 0.528 30.312 29.700 0.140 0.000 0.865 108 E HN 0.291 nan 8.360 nan 0.000 0.486 109 G N 1.666 110.575 108.800 0.182 0.000 2.698 109 G HA2 -0.182 3.778 3.960 0.000 0.000 0.225 109 G HA3 -0.182 3.778 3.960 0.000 0.000 0.225 109 G C -2.812 172.003 174.900 -0.141 0.000 1.345 109 G CA -1.017 44.135 45.100 0.087 0.000 0.871 109 G HN -0.073 nan 8.290 nan 0.000 0.540 110 P HA 0.405 nan 4.420 nan 0.000 0.267 110 P C -0.193 177.077 177.300 -0.050 0.000 1.205 110 P CA 0.539 63.381 63.100 -0.430 0.000 0.765 110 P CB 0.940 32.348 31.700 -0.486 0.000 0.828 111 T N 4.149 118.744 114.554 0.067 0.000 2.921 111 T HA 0.592 4.942 4.350 0.000 0.000 0.297 111 T C -0.301 174.500 174.700 0.168 0.000 1.013 111 T CA -0.332 61.838 62.100 0.116 0.000 0.990 111 T CB 0.716 69.692 68.868 0.179 0.000 1.023 111 T HN 0.160 nan 8.240 nan 0.000 0.447 112 I N 2.874 123.528 120.570 0.139 0.000 2.466 112 I HA 0.477 4.647 4.170 0.000 0.000 0.289 112 I C -1.380 174.849 176.117 0.186 0.000 1.026 112 I CA -0.943 60.492 61.300 0.226 0.000 1.078 112 I CB 1.784 39.966 38.000 0.303 0.000 1.249 112 I HN 0.595 nan 8.210 nan 0.000 0.429 113 Y N 5.017 125.407 120.300 0.151 0.000 2.391 113 Y HA 0.341 4.891 4.550 0.000 0.000 0.341 113 Y C -0.543 175.307 175.900 -0.084 0.000 0.965 113 Y CA -0.670 57.474 58.100 0.073 0.000 1.067 113 Y CB 1.944 40.428 38.460 0.039 0.000 1.199 113 Y HN 0.430 nan 8.280 nan 0.000 0.450 114 Y N 3.652 123.766 120.300 -0.310 0.000 2.313 114 Y HA 0.662 5.212 4.550 0.000 0.000 0.332 114 Y C -1.311 174.482 175.900 -0.178 0.000 1.071 114 Y CA -0.811 56.986 58.100 -0.505 0.000 1.169 114 Y CB 0.756 38.508 38.460 -1.180 0.000 1.192 114 Y HN 0.349 nan 8.280 nan 0.000 0.487 115 V N 6.950 126.431 119.914 -0.722 0.000 2.638 115 V HA 0.355 4.475 4.120 0.000 0.000 0.306 115 V C -1.118 174.588 176.094 -0.646 0.000 1.052 115 V CA -0.726 61.270 62.300 -0.506 0.000 0.885 115 V CB 1.822 33.513 31.823 -0.221 0.000 0.999 115 V HN 0.888 nan 8.190 nan 0.000 0.424 116 D N 1.879 122.004 120.400 -0.459 0.000 2.493 116 D HA 0.360 5.000 4.640 0.000 0.000 0.239 116 D C 0.977 177.211 176.300 -0.110 0.000 1.049 116 D CA -0.050 53.779 54.000 -0.285 0.000 1.008 116 D CB 1.590 42.271 40.800 -0.199 0.000 1.398 116 D HN 0.359 nan 8.370 nan 0.000 0.513 117 S N -0.620 115.043 115.700 -0.061 0.000 2.469 117 S HA -0.163 4.307 4.470 0.000 0.000 0.238 117 S C 0.791 175.393 174.600 0.004 0.000 0.998 117 S CA 0.825 59.005 58.200 -0.033 0.000 0.957 117 S CB -0.407 62.777 63.200 -0.026 0.000 0.764 117 S HN 0.475 nan 8.310 nan 0.000 0.514 118 D N 1.303 121.720 120.400 0.028 0.000 2.317 118 D HA 0.249 4.889 4.640 0.000 0.000 0.211 118 D C 1.608 177.977 176.300 0.114 0.000 0.966 118 D CA 1.060 55.098 54.000 0.063 0.000 0.876 118 D CB -0.137 40.708 40.800 0.075 0.000 0.927 118 D HN 0.601 nan 8.370 nan 0.000 0.519 119 G N -0.532 108.324 108.800 0.093 0.000 2.184 119 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 119 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 119 G C 0.514 175.436 174.900 0.036 0.000 0.995 119 G CA 0.074 45.248 45.100 0.124 0.000 0.651 119 G HN 0.268 nan 8.290 nan 0.000 0.511 120 T N 1.128 115.709 114.554 0.044 0.000 2.916 120 T HA 0.465 4.815 4.350 0.000 0.000 0.303 120 T C 0.341 175.058 174.700 0.028 0.000 1.025 120 T CA 0.538 62.678 62.100 0.068 0.000 1.142 120 T CB 1.266 70.236 68.868 0.170 0.000 0.947 120 T HN 0.539 nan 8.240 nan 0.000 0.544 121 R N 3.341 123.882 120.500 0.069 0.000 2.502 121 R HA 0.551 4.891 4.340 0.000 0.000 0.298 121 R C -1.716 174.710 176.300 0.209 0.000 1.018 121 R CA -0.560 55.598 56.100 0.098 0.000 0.899 121 R CB 0.602 30.930 30.300 0.046 0.000 1.181 121 R HN 0.569 nan 8.270 nan 0.000 0.444 122 L N 3.745 125.127 121.223 0.265 0.000 2.410 122 L HA 0.508 4.848 4.340 0.000 0.000 0.270 122 L C -0.552 176.440 176.870 0.204 0.000 0.983 122 L CA -0.945 54.049 54.840 0.257 0.000 0.822 122 L CB 2.363 44.591 42.059 0.282 0.000 1.285 122 L HN 0.516 nan 8.230 nan 0.000 0.409 123 K N 1.332 121.746 120.400 0.025 0.000 2.174 123 K HA 0.774 5.094 4.320 0.000 0.000 0.275 123 K C -0.234 176.428 176.600 0.104 0.000 1.015 123 K CA -0.183 55.929 56.287 -0.292 0.000 0.933 123 K CB 1.557 33.769 32.500 -0.480 0.000 1.025 123 K HN 0.779 nan 8.250 nan 0.000 0.463 124 G N 1.529 110.426 108.800 0.163 0.000 2.559 124 G HA2 0.115 4.075 3.960 0.000 0.000 0.291 124 G HA3 0.115 4.075 3.960 0.000 0.000 0.291 124 G C -0.827 174.021 174.900 -0.087 0.000 1.424 124 G CA -0.561 44.523 45.100 -0.026 0.000 0.786 124 G HN 0.625 nan 8.290 nan 0.000 0.485 125 D N -0.894 119.377 120.400 -0.216 0.000 2.324 125 D HA 0.159 4.799 4.640 0.000 0.000 0.212 125 D C 0.615 176.831 176.300 -0.140 0.000 0.984 125 D CA 0.983 54.935 54.000 -0.079 0.000 0.885 125 D CB 1.262 42.041 40.800 -0.034 0.000 0.996 125 D HN 0.227 nan 8.370 nan 0.000 0.505 126 I N 0.537 120.873 120.570 -0.390 0.000 2.534 126 I HA 0.298 4.468 4.170 0.000 0.000 0.288 126 I C -1.417 174.444 176.117 -0.427 0.000 1.077 126 I CA -0.639 60.499 61.300 -0.270 0.000 1.051 126 I CB 1.995 39.826 38.000 -0.282 0.000 1.234 126 I HN -0.320 nan 8.210 nan 0.000 0.425 127 F N 4.275 124.282 119.950 0.095 0.000 2.591 127 F HA 0.578 5.105 4.527 0.000 0.000 0.309 127 F C -0.442 175.309 175.800 -0.082 0.000 1.098 127 F CA -0.695 57.351 58.000 0.077 0.000 0.937 127 F CB 2.005 41.072 39.000 0.112 0.000 1.250 127 F HN 0.299 nan 8.300 nan 0.000 0.447 128 C N 2.345 121.613 119.300 -0.054 0.000 2.609 128 C HA 0.917 5.377 4.460 0.000 0.000 0.313 128 C C -0.843 174.130 174.990 -0.028 0.000 1.175 128 C CA -0.959 57.886 59.018 -0.288 0.000 1.434 128 C CB 1.509 28.663 27.740 -0.977 0.000 2.005 128 C HN 0.587 nan 8.230 nan 0.000 0.471 129 V N 2.403 122.345 119.914 0.047 0.000 2.888 129 V HA 1.016 5.136 4.120 0.000 0.000 0.309 129 V C 0.227 176.379 176.094 0.098 0.000 1.114 129 V CA 0.514 62.886 62.300 0.121 0.000 0.940 129 V CB 1.623 33.568 31.823 0.203 0.000 1.021 129 V HN 1.490 nan 8.190 nan 0.000 0.426 130 G N 2.447 111.312 108.800 0.108 0.000 2.355 130 G HA2 0.153 4.113 3.960 0.000 0.000 0.619 130 G HA3 0.153 4.113 3.960 0.000 0.000 0.619 130 G C 0.488 175.458 174.900 0.118 0.000 1.337 130 G CA 0.141 45.303 45.100 0.103 0.000 0.993 130 G HN 1.370 nan 8.290 nan 0.000 0.599 131 S N -1.222 114.562 115.700 0.141 0.000 2.442 131 S HA 0.132 4.602 4.470 0.000 0.000 0.236 131 S C 2.068 176.787 174.600 0.199 0.000 1.007 131 S CA 2.016 60.325 58.200 0.182 0.000 0.965 131 S CB 0.047 63.410 63.200 0.272 0.000 0.773 131 S HN 2.047 nan 8.310 nan 0.000 0.504 132 G N 1.430 110.351 108.800 0.202 0.000 3.233 132 G HA2 0.167 4.127 3.960 0.000 0.000 0.234 132 G HA3 0.167 4.127 3.960 0.000 0.000 0.234 132 G C 1.246 176.270 174.900 0.207 0.000 1.137 132 G CA 0.159 45.437 45.100 0.296 0.000 0.763 132 G HN 0.698 nan 8.290 nan 0.000 0.549 133 Q N 0.940 120.802 119.800 0.103 0.000 2.112 133 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 133 Q C 2.217 178.257 176.000 0.067 0.000 0.987 133 Q CA 2.275 58.100 55.803 0.037 0.000 0.858 133 Q CB -1.247 27.535 28.738 0.073 0.000 0.905 133 Q HN 0.345 nan 8.270 nan 0.000 0.420 134 T N -1.454 113.092 114.554 -0.013 0.000 2.788 134 T HA -0.141 4.209 4.350 0.000 0.000 0.268 134 T C 1.466 176.070 174.700 -0.159 0.000 1.044 134 T CA 1.292 63.326 62.100 -0.110 0.000 1.139 134 T CB -0.522 68.120 68.868 -0.376 0.000 0.867 134 T HN 0.326 nan 8.240 nan 0.000 0.454 135 F N 2.365 122.371 119.950 0.092 0.000 2.163 135 F HA 0.339 4.866 4.527 0.000 0.000 0.297 135 F C 3.007 178.844 175.800 0.062 0.000 1.094 135 F CA 0.348 58.393 58.000 0.075 0.000 1.290 135 F CB -1.166 37.875 39.000 0.069 0.000 1.017 135 F HN 0.253 nan 8.300 nan 0.000 0.483 136 A N -0.734 122.200 122.820 0.189 0.000 1.933 136 A HA -0.216 4.104 4.320 0.000 0.000 0.218 136 A C 1.977 179.574 177.584 0.022 0.000 1.175 136 A CA 1.445 53.517 52.037 0.060 0.000 0.628 136 A CB -1.337 17.641 19.000 -0.036 0.000 0.814 136 A HN 0.396 nan 8.150 nan 0.000 0.444 137 Y N 0.344 120.655 120.300 0.018 0.000 2.274 137 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 137 Y C 2.707 178.589 175.900 -0.030 0.000 1.145 137 Y CA 0.656 58.740 58.100 -0.026 0.000 1.203 137 Y CB -0.954 37.477 38.460 -0.049 0.000 0.984 137 Y HN 0.318 nan 8.280 nan 0.000 0.533 138 G N -0.490 108.403 108.800 0.156 0.000 2.480 138 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 138 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 138 G C 1.844 176.779 174.900 0.058 0.000 1.200 138 G CA 1.613 46.765 45.100 0.087 0.000 0.782 138 G HN 0.264 nan 8.290 nan 0.000 0.554 139 V N 0.585 120.533 119.914 0.056 0.000 2.287 139 V HA -0.141 3.979 4.120 0.000 0.000 0.248 139 V C 2.799 178.886 176.094 -0.012 0.000 1.053 139 V CA 1.509 63.818 62.300 0.015 0.000 1.027 139 V CB -0.613 31.216 31.823 0.010 0.000 0.646 139 V HN 0.245 nan 8.190 nan 0.000 0.447 140 L N 0.364 121.575 121.223 -0.019 0.000 1.970 140 L HA -0.212 4.128 4.340 0.000 0.000 0.212 140 L C 2.240 179.091 176.870 -0.032 0.000 1.071 140 L CA 2.176 56.968 54.840 -0.080 0.000 0.751 140 L CB -1.113 40.892 42.059 -0.089 0.000 0.889 140 L HN 0.331 nan 8.230 nan 0.000 0.432 141 D N -1.089 119.323 120.400 0.020 0.000 2.133 141 D HA -0.171 4.469 4.640 0.000 0.000 0.195 141 D C 2.308 178.626 176.300 0.030 0.000 0.997 141 D CA 1.655 55.667 54.000 0.020 0.000 0.840 141 D CB -0.223 40.583 40.800 0.010 0.000 0.947 141 D HN 0.493 nan 8.370 nan 0.000 0.452 142 S N -0.916 114.793 115.700 0.016 0.000 2.522 142 S HA 0.011 4.481 4.470 0.000 0.000 0.227 142 S C 1.214 175.815 174.600 0.002 0.000 0.986 142 S CA 0.430 58.635 58.200 0.008 0.000 0.929 142 S CB -0.089 63.110 63.200 -0.001 0.000 0.769 142 S HN 0.164 nan 8.310 nan 0.000 0.529 143 N N -0.801 117.897 118.700 -0.003 0.000 2.166 143 N HA 0.234 4.974 4.740 0.000 0.000 0.213 143 N C -0.533 174.950 175.510 -0.045 0.000 1.222 143 N CA -0.409 52.625 53.050 -0.026 0.000 0.900 143 N CB 0.319 38.784 38.487 -0.035 0.000 1.055 143 N HN 0.486 nan 8.380 nan 0.000 0.515 144 Y N 2.073 122.283 120.300 -0.150 0.000 2.465 144 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 144 Y C -0.653 175.208 175.900 -0.063 0.000 1.102 144 Y CA 0.046 58.036 58.100 -0.184 0.000 1.358 144 Y CB 0.367 38.689 38.460 -0.230 0.000 1.213 144 Y HN -0.256 nan 8.280 nan 0.000 0.525 145 K N 6.716 126.625 120.400 -0.819 0.000 2.501 145 K HA 0.072 4.392 4.320 0.000 0.000 0.252 145 K C -0.214 175.991 176.600 -0.658 0.000 0.934 145 K CA -0.683 55.267 56.287 -0.563 0.000 0.797 145 K CB 0.573 32.941 32.500 -0.220 0.000 1.270 145 K HN 0.850 nan 8.250 nan 0.000 0.431 146 W N 3.991 124.983 121.300 -0.513 0.000 2.350 146 W HA -0.140 4.520 4.660 0.000 0.000 0.289 146 W C -0.446 176.061 176.519 -0.020 0.000 1.215 146 W CA 1.661 58.895 57.345 -0.186 0.000 1.236 146 W CB 0.462 29.910 29.460 -0.020 0.000 1.130 146 W HN 0.593 nan 8.180 nan 0.000 0.541 147 D N 1.768 122.184 120.400 0.027 0.000 2.352 147 D HA 0.005 4.645 4.640 0.000 0.000 0.236 147 D C 0.263 176.558 176.300 -0.009 0.000 1.148 147 D CA 0.104 54.110 54.000 0.009 0.000 0.844 147 D CB 0.161 41.011 40.800 0.083 0.000 0.933 147 D HN -0.022 nan 8.370 nan 0.000 0.507 148 L N 1.694 122.904 121.223 -0.022 0.000 2.483 148 L HA -0.025 4.315 4.340 0.000 0.000 0.276 148 L C 1.206 178.140 176.870 0.107 0.000 1.213 148 L CA -0.024 54.813 54.840 -0.005 0.000 0.843 148 L CB 0.735 42.730 42.059 -0.106 0.000 1.107 148 L HN -0.036 nan 8.230 nan 0.000 0.487 149 S N 1.491 117.219 115.700 0.047 0.000 2.603 149 S HA 0.243 4.713 4.470 0.000 0.000 0.268 149 S C 1.272 175.935 174.600 0.105 0.000 1.317 149 S CA -0.846 57.401 58.200 0.077 0.000 1.012 149 S CB 1.005 64.214 63.200 0.016 0.000 0.926 149 S HN 0.329 nan 8.310 nan 0.000 0.539 150 V N 1.329 121.327 119.914 0.140 0.000 2.568 150 V HA -0.181 3.939 4.120 0.000 0.000 0.253 150 V C 2.690 178.704 176.094 -0.133 0.000 1.072 150 V CA 2.369 64.694 62.300 0.041 0.000 1.084 150 V CB -1.167 30.613 31.823 -0.072 0.000 0.676 150 V HN 1.055 nan 8.190 nan 0.000 0.469 151 E N -0.120 120.026 120.200 -0.090 0.000 2.076 151 E HA -0.215 4.135 4.350 0.000 0.000 0.190 151 E C 1.729 178.282 176.600 -0.079 0.000 0.979 151 E CA 1.319 57.655 56.400 -0.106 0.000 0.807 151 E CB -0.006 29.650 29.700 -0.073 0.000 0.761 151 E HN 0.580 nan 8.360 nan 0.000 0.454 152 D N 0.395 120.755 120.400 -0.067 0.000 2.149 152 D HA -0.045 4.595 4.640 0.000 0.000 0.201 152 D C 1.771 178.056 176.300 -0.026 0.000 0.972 152 D CA 1.208 55.184 54.000 -0.038 0.000 0.835 152 D CB -0.229 40.537 40.800 -0.057 0.000 0.966 152 D HN 0.283 nan 8.370 nan 0.000 0.476 153 A N 0.681 123.415 122.820 -0.143 0.000 1.877 153 A HA -0.130 4.190 4.320 0.000 0.000 0.216 153 A C 2.315 179.861 177.584 -0.062 0.000 1.186 153 A CA 0.941 52.853 52.037 -0.207 0.000 0.620 153 A CB -0.897 17.561 19.000 -0.904 0.000 0.822 153 A HN 0.206 nan 8.150 nan 0.000 0.443 154 L N -2.129 118.998 121.223 -0.160 0.000 2.043 154 L HA -0.244 4.096 4.340 0.000 0.000 0.212 154 L C 2.605 179.446 176.870 -0.049 0.000 1.075 154 L CA 1.992 56.754 54.840 -0.131 0.000 0.752 154 L CB -0.584 41.335 42.059 -0.234 0.000 0.891 154 L HN 0.620 nan 8.230 nan 0.000 0.432 155 Y N 0.101 120.328 120.300 -0.122 0.000 2.163 155 Y HA -0.287 4.263 4.550 0.000 0.000 0.288 155 Y C 2.350 178.216 175.900 -0.057 0.000 1.136 155 Y CA 1.555 59.593 58.100 -0.102 0.000 1.147 155 Y CB -0.136 38.263 38.460 -0.102 0.000 0.987 155 Y HN 0.041 nan 8.280 nan 0.000 0.509 156 L N 0.372 121.612 121.223 0.028 0.000 2.012 156 L HA -0.076 4.264 4.340 0.000 0.000 0.210 156 L C 2.458 179.308 176.870 -0.034 0.000 1.073 156 L CA 2.421 57.239 54.840 -0.037 0.000 0.748 156 L CB -1.441 40.588 42.059 -0.050 0.000 0.891 156 L HN 0.313 nan 8.230 nan 0.000 0.431 157 G N -0.840 108.044 108.800 0.140 0.000 2.440 157 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 157 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 157 G C 1.728 176.626 174.900 -0.003 0.000 1.154 157 G CA 0.950 46.164 45.100 0.190 0.000 0.767 157 G HN 0.470 nan 8.290 nan 0.000 0.552 158 K N 0.132 120.461 120.400 -0.120 0.000 2.026 158 K HA -0.145 4.175 4.320 0.000 0.000 0.208 158 K C 2.596 179.049 176.600 -0.245 0.000 1.048 158 K CA 1.378 57.542 56.287 -0.206 0.000 0.929 158 K CB -0.120 32.180 32.500 -0.334 0.000 0.713 158 K HN 0.158 nan 8.250 nan 0.000 0.439 159 R N 0.869 121.139 120.500 -0.383 0.000 2.081 159 R HA -0.012 4.328 4.340 0.000 0.000 0.235 159 R C 2.063 178.298 176.300 -0.109 0.000 1.131 159 R CA 2.127 58.035 56.100 -0.320 0.000 0.960 159 R CB -0.695 29.346 30.300 -0.431 0.000 0.856 159 R HN 0.142 nan 8.270 nan 0.000 0.436 160 S N 0.531 116.187 115.700 -0.074 0.000 2.383 160 S HA -0.089 4.381 4.470 0.000 0.000 0.229 160 S C 1.783 176.403 174.600 0.032 0.000 1.030 160 S CA 1.225 59.423 58.200 -0.004 0.000 1.002 160 S CB -0.238 62.959 63.200 -0.005 0.000 0.829 160 S HN 0.204 nan 8.310 nan 0.000 0.467 161 I N 1.188 121.766 120.570 0.013 0.000 2.252 161 I HA -0.068 4.102 4.170 0.000 0.000 0.245 161 I C 2.246 178.387 176.117 0.039 0.000 1.102 161 I CA 0.832 62.151 61.300 0.032 0.000 1.385 161 I CB -1.329 36.685 38.000 0.023 0.000 1.064 161 I HN 0.272 nan 8.210 nan 0.000 0.414 162 L N 1.626 122.862 121.223 0.022 0.000 2.042 162 L HA -0.161 4.179 4.340 0.000 0.000 0.210 162 L C 2.600 179.554 176.870 0.140 0.000 1.076 162 L CA 2.242 57.114 54.840 0.053 0.000 0.749 162 L CB -0.905 41.177 42.059 0.037 0.000 0.893 162 L HN 0.200 nan 8.230 nan 0.000 0.432 163 A N -0.586 122.342 122.820 0.179 0.000 1.908 163 A HA -0.159 4.161 4.320 0.000 0.000 0.218 163 A C 2.438 180.105 177.584 0.138 0.000 1.181 163 A CA 2.113 54.298 52.037 0.247 0.000 0.627 163 A CB -1.199 17.915 19.000 0.190 0.000 0.818 163 A HN 0.597 nan 8.150 nan 0.000 0.445 164 A N -0.442 122.452 122.820 0.123 0.000 1.929 164 A HA 0.263 4.583 4.320 0.000 0.000 0.216 164 A C 2.472 180.034 177.584 -0.038 0.000 1.176 164 A CA 1.779 53.871 52.037 0.091 0.000 0.628 164 A CB -0.921 18.192 19.000 0.188 0.000 0.816 164 A HN 1.058 nan 8.150 nan 0.000 0.444 165 A N -0.902 121.915 122.820 -0.005 0.000 1.972 165 A HA -0.162 4.158 4.320 0.000 0.000 0.219 165 A C 2.005 179.518 177.584 -0.118 0.000 1.169 165 A CA 2.109 54.115 52.037 -0.050 0.000 0.635 165 A CB -0.776 18.205 19.000 -0.031 0.000 0.810 165 A HN 0.740 nan 8.150 nan 0.000 0.446 166 H N -0.482 118.454 119.070 -0.224 0.000 2.299 166 H HA 0.021 4.577 4.556 0.000 0.000 0.302 166 H C 2.202 177.323 175.328 -0.344 0.000 1.078 166 H CA 1.905 57.756 56.048 -0.328 0.000 1.323 166 H CB 0.028 29.634 29.762 -0.260 0.000 1.381 166 H HN 0.233 nan 8.280 nan 0.000 0.498 167 R N 0.254 120.429 120.500 -0.541 0.000 2.100 167 R HA 0.030 4.370 4.340 0.000 0.000 0.220 167 R C 0.014 175.933 176.300 -0.634 0.000 1.091 167 R CA 0.589 56.224 56.100 -0.775 0.000 0.986 167 R CB -0.469 29.071 30.300 -1.267 0.000 0.888 167 R HN 0.373 nan 8.270 nan 0.000 0.444 168 D N 0.366 120.465 120.400 -0.503 0.000 2.295 168 D HA 0.198 4.838 4.640 0.000 0.000 0.248 168 D C 0.770 176.937 176.300 -0.222 0.000 1.154 168 D CA -0.024 53.851 54.000 -0.208 0.000 0.857 168 D CB 1.559 42.385 40.800 0.044 0.000 1.117 168 D HN 0.072 nan 8.370 nan 0.000 0.468 169 A N 3.935 126.561 122.820 -0.324 0.000 2.019 169 A HA -0.194 4.126 4.320 0.000 0.000 0.219 169 A C 1.087 178.550 177.584 -0.202 0.000 1.164 169 A CA 1.093 52.920 52.037 -0.350 0.000 0.644 169 A CB -0.596 18.093 19.000 -0.517 0.000 0.805 169 A HN 0.676 nan 8.150 nan 0.000 0.449 170 Y N 0.254 120.541 120.300 -0.021 0.000 2.471 170 Y HA 0.330 4.880 4.550 0.000 0.000 0.286 170 Y C 0.527 176.419 175.900 -0.013 0.000 1.188 170 Y CA -0.739 57.353 58.100 -0.013 0.000 1.286 170 Y CB -0.411 38.057 38.460 0.014 0.000 1.072 170 Y HN 0.083 nan 8.280 nan 0.000 0.517 171 S N -0.884 114.869 115.700 0.089 0.000 2.536 171 S HA 0.835 5.305 4.470 0.000 0.000 0.287 171 S C 0.308 174.904 174.600 -0.006 0.000 1.101 171 S CA -0.243 57.987 58.200 0.052 0.000 0.950 171 S CB 2.266 65.503 63.200 0.062 0.000 1.056 171 S HN 0.483 nan 8.310 nan 0.000 0.481 172 G N 0.342 109.139 108.800 -0.006 0.000 2.398 172 G HA2 0.512 4.472 3.960 0.000 0.000 0.251 172 G HA3 0.512 4.472 3.960 0.000 0.000 0.251 172 G C 0.281 175.169 174.900 -0.020 0.000 1.277 172 G CA 0.338 45.419 45.100 -0.032 0.000 0.927 172 G HN 1.751 nan 8.290 nan 0.000 0.477 173 G N -0.819 107.961 108.800 -0.033 0.000 4.951 173 G HA2 0.291 4.251 3.960 0.000 0.000 0.295 173 G HA3 0.291 4.251 3.960 0.000 0.000 0.295 173 G C 0.825 175.724 174.900 -0.001 0.000 1.540 173 G CA 1.893 46.980 45.100 -0.022 0.000 1.044 173 G HN 2.841 nan 8.290 nan 0.000 0.731 174 S N -1.604 114.107 115.700 0.019 0.000 2.615 174 S HA 0.706 5.176 4.470 0.000 0.000 0.269 174 S C -1.119 173.520 174.600 0.065 0.000 1.161 174 S CA -0.040 58.187 58.200 0.045 0.000 0.817 174 S CB 2.238 65.466 63.200 0.046 0.000 1.131 174 S HN 1.524 nan 8.310 nan 0.000 0.467 175 V N 1.652 121.625 119.914 0.098 0.000 2.459 175 V HA 0.526 4.646 4.120 0.000 0.000 0.295 175 V C -0.516 175.674 176.094 0.161 0.000 1.029 175 V CA -0.686 61.678 62.300 0.108 0.000 0.874 175 V CB 1.151 33.018 31.823 0.072 0.000 0.985 175 V HN 0.925 nan 8.190 nan 0.000 0.438 176 N N 3.926 122.724 118.700 0.164 0.000 2.392 176 N HA 0.709 5.449 4.740 0.000 0.000 0.283 176 N C -1.233 174.402 175.510 0.207 0.000 1.003 176 N CA -0.547 52.633 53.050 0.217 0.000 0.892 176 N CB 1.830 40.502 38.487 0.309 0.000 1.193 176 N HN 0.546 nan 8.380 nan 0.000 0.487 177 L N 2.487 123.766 121.223 0.094 0.000 2.342 177 L HA 0.579 4.919 4.340 0.000 0.000 0.271 177 L C -1.254 175.662 176.870 0.076 0.000 1.008 177 L CA -0.791 54.114 54.840 0.109 0.000 0.818 177 L CB 1.100 43.191 42.059 0.053 0.000 1.296 177 L HN 0.512 nan 8.230 nan 0.000 0.427 178 Y N 0.141 120.546 120.300 0.174 0.000 2.504 178 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 178 Y C -0.573 175.510 175.900 0.305 0.000 1.023 178 Y CA -0.698 57.545 58.100 0.239 0.000 1.020 178 Y CB 1.897 40.413 38.460 0.093 0.000 1.282 178 Y HN 0.466 nan 8.280 nan 0.000 0.454 179 H N 2.797 122.150 119.070 0.472 0.000 2.539 179 H HA 0.669 5.225 4.556 0.000 0.000 0.332 179 H C -1.680 173.888 175.328 0.399 0.000 1.031 179 H CA -0.847 55.442 56.048 0.401 0.000 1.206 179 H CB 1.177 31.221 29.762 0.470 0.000 1.446 179 H HN 0.495 nan 8.280 nan 0.000 0.496 180 V N 6.185 126.273 119.914 0.291 0.000 2.350 180 V HA 0.183 4.303 4.120 0.000 0.000 0.276 180 V C 0.568 176.713 176.094 0.085 0.000 1.028 180 V CA -0.403 62.020 62.300 0.206 0.000 0.860 180 V CB 1.029 33.020 31.823 0.280 0.000 0.990 180 V HN 0.905 nan 8.190 nan 0.000 0.453 181 T N 0.236 114.764 114.554 -0.044 0.000 2.905 181 T HA 0.404 4.754 4.350 0.000 0.000 0.283 181 T C 0.881 175.461 174.700 -0.201 0.000 1.031 181 T CA -0.515 61.539 62.100 -0.076 0.000 1.002 181 T CB 1.950 70.676 68.868 -0.237 0.000 1.200 181 T HN 0.566 nan 8.240 nan 0.000 0.560 182 E N -0.167 119.595 120.200 -0.730 0.000 2.153 182 E HA -0.167 4.183 4.350 0.000 0.000 0.194 182 E C 0.640 177.152 176.600 -0.147 0.000 0.988 182 E CA 1.101 57.117 56.400 -0.642 0.000 0.811 182 E CB -0.078 29.116 29.700 -0.843 0.000 0.746 182 E HN 0.564 nan 8.360 nan 0.000 0.466 183 D N -0.203 120.105 120.400 -0.154 0.000 2.336 183 D HA 0.147 4.787 4.640 0.000 0.000 0.229 183 D C 0.574 176.721 176.300 -0.255 0.000 1.061 183 D CA 0.892 54.843 54.000 -0.083 0.000 0.875 183 D CB 0.730 41.463 40.800 -0.112 0.000 0.904 183 D HN 0.306 nan 8.370 nan 0.000 0.525 184 G N 0.336 108.976 108.800 -0.266 0.000 2.353 184 G HA2 -0.045 3.915 3.960 0.000 0.000 0.615 184 G HA3 -0.045 3.915 3.960 0.000 0.000 0.615 184 G C -1.158 173.595 174.900 -0.245 0.000 1.280 184 G CA -0.672 44.105 45.100 -0.538 0.000 1.000 184 G HN 0.090 nan 8.290 nan 0.000 0.516 185 W N -0.579 120.643 121.300 -0.131 0.000 2.448 185 W HA 0.783 5.443 4.660 0.000 0.000 0.339 185 W C -0.563 175.972 176.519 0.027 0.000 1.124 185 W CA -1.377 55.968 57.345 0.000 0.000 1.262 185 W CB 0.730 30.253 29.460 0.105 0.000 1.251 185 W HN 0.501 nan 8.180 nan 0.000 0.597 186 I N 2.626 123.494 120.570 0.497 0.000 2.436 186 I HA 0.145 4.315 4.170 0.000 0.000 0.289 186 I C -0.911 175.401 176.117 0.325 0.000 1.010 186 I CA -1.163 60.322 61.300 0.309 0.000 1.098 186 I CB 1.534 39.581 38.000 0.079 0.000 1.266 186 I HN 0.330 nan 8.210 nan 0.000 0.434 187 Y N 5.557 125.907 120.300 0.084 0.000 2.377 187 Y HA 0.212 4.762 4.550 0.000 0.000 0.330 187 Y C 0.523 176.213 175.900 -0.350 0.000 1.108 187 Y CA -0.023 57.892 58.100 -0.309 0.000 1.308 187 Y CB 0.351 38.630 38.460 -0.302 0.000 1.216 187 Y HN 0.467 nan 8.280 nan 0.000 0.518 188 H N 4.833 123.612 119.070 -0.485 0.000 2.472 188 H HA 0.333 4.889 4.556 0.000 0.000 0.287 188 H C 0.741 175.780 175.328 -0.483 0.000 1.112 188 H CA 0.474 56.316 56.048 -0.344 0.000 1.021 188 H CB -0.103 29.603 29.762 -0.092 0.000 1.635 188 H HN 0.950 nan 8.280 nan 0.000 0.559 189 G N 1.429 109.553 108.800 -1.127 0.000 2.707 189 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 189 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 189 G C -0.670 173.855 174.900 -0.625 0.000 1.315 189 G CA -0.657 43.912 45.100 -0.885 0.000 0.832 189 G HN 0.439 nan 8.290 nan 0.000 0.573 190 N N 0.417 118.840 118.700 -0.461 0.000 2.407 190 N HA 0.406 5.146 4.740 0.000 0.000 0.277 190 N C -0.912 174.360 175.510 -0.397 0.000 0.995 190 N CA -0.532 52.405 53.050 -0.188 0.000 0.903 190 N CB 0.651 39.134 38.487 -0.008 0.000 1.218 190 N HN 0.606 nan 8.380 nan 0.000 0.487 191 H N 1.861 120.924 119.070 -0.011 0.000 2.587 191 H HA 0.096 4.652 4.556 0.000 0.000 0.325 191 H C -0.895 174.436 175.328 0.005 0.000 1.012 191 H CA -0.611 55.434 56.048 -0.005 0.000 1.213 191 H CB 1.508 31.260 29.762 -0.016 0.000 1.431 191 H HN 0.635 nan 8.280 nan 0.000 0.492 192 D N 2.561 123.012 120.400 0.086 0.000 2.450 192 D HA -0.042 4.598 4.640 0.000 0.000 0.247 192 D C 1.068 177.405 176.300 0.060 0.000 1.162 192 D CA -0.090 53.945 54.000 0.059 0.000 0.879 192 D CB 1.212 42.041 40.800 0.048 0.000 1.163 192 D HN 0.193 nan 8.370 nan 0.000 0.472 193 V N 4.157 124.088 119.914 0.027 0.000 2.626 193 V HA -0.081 4.039 4.120 0.000 0.000 0.252 193 V C 2.284 178.361 176.094 -0.028 0.000 1.067 193 V CA 1.951 64.249 62.300 -0.003 0.000 1.081 193 V CB -0.754 31.047 31.823 -0.037 0.000 0.686 193 V HN 0.820 nan 8.190 nan 0.000 0.468 194 G N 0.182 108.974 108.800 -0.013 0.000 2.480 194 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 194 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 194 G C 1.442 176.394 174.900 0.087 0.000 1.200 194 G CA 0.964 46.064 45.100 0.000 0.000 0.782 194 G HN 0.575 nan 8.290 nan 0.000 0.554 195 E N -0.170 120.113 120.200 0.138 0.000 2.106 195 E HA -0.051 4.299 4.350 0.000 0.000 0.192 195 E C 2.387 179.082 176.600 0.158 0.000 0.984 195 E CA 0.595 57.114 56.400 0.199 0.000 0.806 195 E CB -0.158 29.629 29.700 0.145 0.000 0.750 195 E HN 0.331 nan 8.360 nan 0.000 0.458 196 L N 0.472 121.750 121.223 0.092 0.000 2.093 196 L HA -0.108 4.232 4.340 0.000 0.000 0.208 196 L C 2.031 178.894 176.870 -0.012 0.000 1.085 196 L CA 1.352 56.224 54.840 0.052 0.000 0.755 196 L CB -0.376 41.703 42.059 0.033 0.000 0.904 196 L HN 0.045 nan 8.230 nan 0.000 0.435 197 F N -0.875 118.933 119.950 -0.236 0.000 2.102 197 F HA -0.239 4.288 4.527 0.000 0.000 0.298 197 F C 1.838 177.441 175.800 -0.328 0.000 1.105 197 F CA 1.894 59.625 58.000 -0.449 0.000 1.239 197 F CB -0.543 37.976 39.000 -0.802 0.000 0.991 197 F HN 0.128 nan 8.300 nan 0.000 0.474 198 W N 0.673 121.998 121.300 0.042 0.000 2.363 198 W HA -0.123 4.537 4.660 0.000 0.000 0.296 198 W C 2.617 179.097 176.519 -0.065 0.000 1.212 198 W CA 1.070 58.409 57.345 -0.011 0.000 1.260 198 W CB -0.433 29.067 29.460 0.067 0.000 1.131 198 W HN -0.079 nan 8.180 nan 0.000 0.530 199 K N 0.544 121.043 120.400 0.165 0.000 1.984 199 K HA -0.178 4.142 4.320 0.000 0.000 0.209 199 K C 1.798 178.421 176.600 0.040 0.000 1.046 199 K CA 1.814 58.159 56.287 0.098 0.000 0.934 199 K CB -0.543 32.012 32.500 0.092 0.000 0.717 199 K HN -0.057 nan 8.250 nan 0.000 0.438 200 V N 2.160 122.068 119.914 -0.009 0.000 2.324 200 V HA -0.292 3.828 4.120 0.000 0.000 0.250 200 V C 2.481 178.553 176.094 -0.037 0.000 1.060 200 V CA 2.096 64.393 62.300 -0.005 0.000 1.042 200 V CB -0.554 31.255 31.823 -0.023 0.000 0.650 200 V HN 0.436 nan 8.190 nan 0.000 0.450 201 K N 0.083 120.402 120.400 -0.136 0.000 2.009 201 K HA -0.289 4.031 4.320 0.000 0.000 0.210 201 K C 2.276 178.880 176.600 0.007 0.000 1.049 201 K CA 2.317 58.553 56.287 -0.085 0.000 0.929 201 K CB -0.160 32.245 32.500 -0.157 0.000 0.714 201 K HN 0.592 nan 8.250 nan 0.000 0.440 202 E N 0.335 120.560 120.200 0.041 0.000 2.047 202 E HA -0.183 4.167 4.350 0.000 0.000 0.191 202 E C 1.770 178.381 176.600 0.018 0.000 0.987 202 E CA 1.387 57.812 56.400 0.041 0.000 0.799 202 E CB 0.146 29.877 29.700 0.053 0.000 0.752 202 E HN 0.366 nan 8.360 nan 0.000 0.449 203 E N 0.098 120.307 120.200 0.016 0.000 2.072 203 E HA -0.193 4.158 4.350 0.000 0.000 0.191 203 E C 2.009 178.602 176.600 -0.012 0.000 0.985 203 E CA 1.072 57.473 56.400 0.001 0.000 0.801 203 E CB 0.010 29.713 29.700 0.005 0.000 0.750 203 E HN 0.294 nan 8.360 nan 0.000 0.452 204 E N -0.818 119.379 120.200 -0.006 0.000 2.250 204 E HA -0.026 4.324 4.350 0.000 0.000 0.192 204 E C 0.980 177.559 176.600 -0.035 0.000 0.986 204 E CA 0.596 56.984 56.400 -0.020 0.000 0.849 204 E CB 0.385 30.084 29.700 -0.002 0.000 0.797 204 E HN 0.316 nan 8.360 nan 0.000 0.482 205 G N 1.136 109.919 108.800 -0.027 0.000 2.157 205 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 205 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 205 G C 0.354 175.224 174.900 -0.049 0.000 0.979 205 G CA 0.559 45.644 45.100 -0.025 0.000 0.650 205 G HN 0.440 nan 8.290 nan 0.000 0.529 206 S N -0.776 114.865 115.700 -0.099 0.000 2.661 206 S HA 0.676 5.146 4.470 0.000 0.000 0.265 206 S C 0.634 175.150 174.600 -0.139 0.000 1.225 206 S CA 0.186 58.250 58.200 -0.227 0.000 0.986 206 S CB 0.580 63.512 63.200 -0.447 0.000 1.008 206 S HN 1.265 nan 8.310 nan 0.000 0.565 207 F N -0.445 119.443 119.950 -0.104 0.000 3.074 207 F HA -0.194 4.333 4.527 0.000 0.000 0.287 207 F C 1.179 176.975 175.800 -0.007 0.000 0.932 207 F CA 0.457 58.409 58.000 -0.080 0.000 0.995 207 F CB -2.684 36.176 39.000 -0.233 0.000 0.966 207 F HN 0.816 nan 8.300 nan 0.000 0.721 208 N N 0.787 119.548 118.700 0.102 0.000 2.149 208 N HA -0.219 4.521 4.740 0.000 0.000 0.188 208 N C 1.658 177.244 175.510 0.126 0.000 1.019 208 N CA 1.676 54.782 53.050 0.094 0.000 0.857 208 N CB -0.171 38.343 38.487 0.045 0.000 0.997 208 N HN 0.414 nan 8.380 nan 0.000 0.426 209 N N -0.478 118.306 118.700 0.139 0.000 2.520 209 N HA -0.053 4.687 4.740 0.000 0.000 0.185 209 N C -0.860 174.753 175.510 0.171 0.000 1.068 209 N CA 0.235 53.367 53.050 0.138 0.000 0.911 209 N CB 0.176 38.741 38.487 0.130 0.000 0.961 209 N HN -0.007 nan 8.380 nan 0.000 0.446 210 V N 1.697 121.749 119.914 0.230 0.000 2.461 210 V HA 0.204 4.324 4.120 0.000 0.000 0.275 210 V C 0.206 176.462 176.094 0.269 0.000 1.047 210 V CA -0.779 61.674 62.300 0.256 0.000 0.955 210 V CB 1.026 33.041 31.823 0.320 0.000 0.988 210 V HN 0.004 nan 8.190 nan 0.000 0.471 211 I N 4.569 125.283 120.570 0.239 0.000 2.441 211 I HA 0.680 4.850 4.170 0.000 0.000 0.287 211 I C 0.835 177.122 176.117 0.282 0.000 1.049 211 I CA 0.955 62.379 61.300 0.207 0.000 1.381 211 I CB 1.002 39.080 38.000 0.130 0.000 1.409 211 I HN 0.809 nan 8.210 nan 0.000 0.523 212 G N 0.000 108.914 108.800 0.190 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 45.109 45.100 0.016 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925