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 1z7q_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 0.000 174.752 174.700 0.086 0.000 1.109 1 T CA 0.000 62.146 62.100 0.076 0.000 1.349 1 T CB 0.000 68.902 68.868 0.056 0.000 0.612 2 T N 2.841 117.437 114.554 0.071 0.000 3.078 2 T HA 0.653 5.003 4.350 -0.001 0.000 0.328 2 T C -0.233 174.497 174.700 0.050 0.000 0.987 2 T CA -0.705 61.438 62.100 0.072 0.000 1.049 2 T CB 1.098 70.013 68.868 0.079 0.000 1.011 2 T HN 0.881 nan 8.240 nan 0.000 0.463 3 T N 2.418 117.000 114.554 0.047 0.000 2.887 3 T HA 0.889 5.239 4.350 -0.001 0.000 0.288 3 T C -0.786 173.936 174.700 0.037 0.000 1.021 3 T CA -0.912 61.210 62.100 0.038 0.000 1.000 3 T CB 1.713 70.601 68.868 0.033 0.000 1.034 3 T HN 0.504 nan 8.240 nan 0.000 0.467 4 L N -0.717 120.528 121.223 0.036 0.000 2.622 4 L HA 0.998 5.338 4.340 -0.001 0.000 0.258 4 L C -1.712 175.199 176.870 0.068 0.000 0.996 4 L CA -1.169 53.703 54.840 0.053 0.000 0.858 4 L CB 1.026 43.094 42.059 0.016 0.000 1.449 4 L HN 1.284 nan 8.230 nan 0.000 0.411 5 A N 1.667 124.563 122.820 0.126 0.000 2.604 5 A HA 0.952 5.272 4.320 -0.001 0.000 0.295 5 A C -1.585 176.124 177.584 0.208 0.000 1.067 5 A CA -0.249 51.833 52.037 0.076 0.000 0.683 5 A CB 1.806 20.860 19.000 0.090 0.000 1.281 5 A HN 1.564 nan 8.150 nan 0.000 0.407 6 F N -1.202 118.813 119.950 0.108 0.000 2.693 6 F HA 0.834 5.361 4.527 -0.001 0.000 0.309 6 F C -0.705 175.237 175.800 0.236 0.000 1.129 6 F CA -0.986 57.084 58.000 0.117 0.000 0.948 6 F CB 1.014 40.041 39.000 0.044 0.000 1.315 6 F HN 0.640 nan 8.300 nan 0.000 0.447 7 R N 1.328 122.162 120.500 0.557 0.000 2.532 7 R HA 0.833 5.173 4.340 -0.001 0.000 0.272 7 R C -1.365 175.371 176.300 0.727 0.000 1.032 7 R CA -0.418 55.998 56.100 0.527 0.000 1.089 7 R CB 1.423 31.994 30.300 0.453 0.000 1.098 7 R HN 0.774 nan 8.270 nan 0.000 0.526 8 F N -2.440 117.400 119.950 -0.182 0.000 3.032 8 F HA 0.073 4.600 4.527 -0.001 0.000 0.331 8 F C 0.577 175.622 175.800 -1.258 0.000 1.125 8 F CA -1.092 56.371 58.000 -0.895 0.000 0.873 8 F CB 0.638 39.431 39.000 -0.346 0.000 1.374 8 F HN 0.424 nan 8.300 nan 0.000 0.452 9 Q N 1.265 119.980 119.800 -1.808 0.000 2.118 9 Q HA -0.151 4.188 4.340 -0.001 0.000 0.211 9 Q C 1.632 177.105 176.000 -0.879 0.000 0.998 9 Q CA 3.032 58.197 55.803 -1.063 0.000 0.872 9 Q CB -0.892 27.500 28.738 -0.576 0.000 0.925 9 Q HN 1.133 nan 8.270 nan 0.000 0.414 10 G N -1.017 106.855 108.800 -1.547 0.000 2.598 10 G HA2 0.249 4.208 3.960 -0.001 0.000 0.215 10 G HA3 0.249 4.208 3.960 -0.001 0.000 0.215 10 G C 0.780 175.313 174.900 -0.611 0.000 1.131 10 G CA 0.871 45.359 45.100 -1.019 0.000 0.785 10 G HN 0.815 nan 8.290 nan 0.000 0.539 11 G N -0.557 107.711 108.800 -0.886 0.000 2.254 11 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.193 11 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.193 11 G C -0.670 174.258 174.900 0.048 0.000 1.233 11 G CA -0.334 44.690 45.100 -0.128 0.000 1.290 11 G HN 0.422 nan 8.290 nan 0.000 0.517 12 I N 1.278 122.023 120.570 0.292 0.000 2.646 12 I HA 0.614 4.784 4.170 -0.001 0.000 0.299 12 I C -0.656 175.567 176.117 0.176 0.000 1.036 12 I CA -1.046 60.399 61.300 0.242 0.000 1.074 12 I CB 1.980 40.088 38.000 0.179 0.000 1.258 12 I HN 0.264 nan 8.210 nan 0.000 0.430 13 I N 5.286 125.721 120.570 -0.224 0.000 2.436 13 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 13 I C -0.390 175.513 176.117 -0.356 0.000 1.010 13 I CA -0.647 60.399 61.300 -0.423 0.000 1.098 13 I CB 1.913 39.306 38.000 -1.013 0.000 1.266 13 I HN 0.142 nan 8.210 nan 0.000 0.434 14 V N 5.257 125.100 119.914 -0.119 0.000 2.555 14 V HA 0.884 5.003 4.120 -0.001 0.000 0.302 14 V C 0.039 176.138 176.094 0.008 0.000 1.038 14 V CA -0.595 61.677 62.300 -0.046 0.000 0.887 14 V CB 1.795 33.606 31.823 -0.019 0.000 0.991 14 V HN 0.871 nan 8.190 nan 0.000 0.434 15 A N 4.219 127.042 122.820 0.005 0.000 2.455 15 A HA 0.975 5.294 4.320 -0.001 0.000 0.300 15 A C -0.882 176.721 177.584 0.032 0.000 1.040 15 A CA -0.468 51.582 52.037 0.021 0.000 0.697 15 A CB 2.103 21.094 19.000 -0.016 0.000 1.265 15 A HN 1.610 nan 8.150 nan 0.000 0.407 16 V N -0.417 119.525 119.914 0.047 0.000 3.181 16 V HA 0.812 4.932 4.120 -0.001 0.000 0.308 16 V C -0.536 175.582 176.094 0.041 0.000 1.214 16 V CA -0.466 61.861 62.300 0.044 0.000 1.053 16 V CB 1.842 33.695 31.823 0.049 0.000 1.069 16 V HN 1.030 nan 8.190 nan 0.000 0.441 17 D N 0.949 121.371 120.400 0.037 0.000 2.509 17 D HA 0.481 5.121 4.640 -0.001 0.000 0.275 17 D C 0.509 176.831 176.300 0.037 0.000 1.189 17 D CA 0.323 54.342 54.000 0.032 0.000 1.098 17 D CB 1.534 42.349 40.800 0.025 0.000 1.177 17 D HN 1.332 nan 8.370 nan 0.000 0.599 18 S N -2.299 113.416 115.700 0.025 0.000 3.004 18 S HA 0.122 4.592 4.470 -0.001 0.000 0.244 18 S C 0.176 174.777 174.600 0.002 0.000 0.870 18 S CA -0.716 57.497 58.200 0.021 0.000 1.267 18 S CB -0.017 63.201 63.200 0.030 0.000 1.208 18 S HN 0.543 nan 8.310 nan 0.000 0.624 19 R N 1.549 122.049 120.500 0.001 0.000 2.349 19 R HA 0.766 5.106 4.340 -0.001 0.000 0.299 19 R C -0.647 175.650 176.300 -0.005 0.000 1.027 19 R CA 0.138 56.230 56.100 -0.015 0.000 0.958 19 R CB 0.954 31.246 30.300 -0.013 0.000 1.047 19 R HN 0.380 nan 8.270 nan 0.000 0.468 20 A N 2.753 125.553 122.820 -0.033 0.000 2.356 20 A HA 0.516 4.836 4.320 -0.001 0.000 0.310 20 A C -0.958 176.592 177.584 -0.056 0.000 1.075 20 A CA -0.587 51.434 52.037 -0.028 0.000 0.746 20 A CB 2.026 21.005 19.000 -0.035 0.000 1.221 20 A HN 0.706 nan 8.150 nan 0.000 0.443 21 T N 0.370 114.918 114.554 -0.009 0.000 2.912 21 T HA 0.668 5.017 4.350 -0.001 0.000 0.299 21 T C -0.823 173.909 174.700 0.053 0.000 1.052 21 T CA 0.196 62.296 62.100 0.001 0.000 0.996 21 T CB 1.329 70.277 68.868 0.133 0.000 1.070 21 T HN 1.758 nan 8.240 nan 0.000 0.465 22 A N 3.189 126.081 122.820 0.119 0.000 2.316 22 A HA 0.753 5.073 4.320 -0.001 0.000 0.324 22 A C 1.284 179.034 177.584 0.277 0.000 1.375 22 A CA 0.368 52.541 52.037 0.227 0.000 0.882 22 A CB -0.513 18.712 19.000 0.374 0.000 1.152 22 A HN 2.085 nan 8.150 nan 0.000 0.512 23 G N 2.617 111.515 108.800 0.163 0.000 2.687 23 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.303 23 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.303 23 G C 0.608 175.651 174.900 0.238 0.000 1.209 23 G CA 0.653 45.848 45.100 0.159 0.000 0.968 23 G HN 0.742 nan 8.290 nan 0.000 0.549 24 N N 0.438 119.293 118.700 0.258 0.000 2.177 24 N HA 0.183 4.923 4.740 -0.001 0.000 0.218 24 N C 0.130 175.801 175.510 0.268 0.000 1.182 24 N CA 0.536 53.740 53.050 0.257 0.000 0.882 24 N CB 0.511 39.105 38.487 0.178 0.000 1.052 24 N HN 0.697 nan 8.380 nan 0.000 0.519 25 W N 1.331 122.675 121.300 0.073 0.000 2.551 25 W HA 0.493 5.153 4.660 -0.001 0.000 0.330 25 W C -1.053 175.498 176.519 0.054 0.000 1.063 25 W CA -0.766 56.608 57.345 0.047 0.000 1.222 25 W CB 0.489 29.969 29.460 0.033 0.000 1.349 25 W HN -0.387 nan 8.180 nan 0.000 0.536 26 V N 6.570 126.228 119.914 -0.427 0.000 2.287 26 V HA 0.109 4.229 4.120 -0.001 0.000 0.246 26 V C 1.509 176.949 176.094 -1.091 0.000 1.165 26 V CA 0.576 62.541 62.300 -0.558 0.000 1.088 26 V CB -0.564 31.073 31.823 -0.311 0.000 1.242 26 V HN 0.795 nan 8.190 nan 0.000 0.497 27 A N 3.230 125.369 122.820 -1.134 0.000 2.076 27 A HA 0.064 4.384 4.320 -0.001 0.000 0.220 27 A C 1.185 178.499 177.584 -0.449 0.000 1.160 27 A CA 1.517 53.006 52.037 -0.913 0.000 0.653 27 A CB 0.037 18.873 19.000 -0.273 0.000 0.801 27 A HN 0.806 nan 8.150 nan 0.000 0.455 28 S N -2.317 113.188 115.700 -0.324 0.000 2.578 28 S HA 0.389 4.859 4.470 -0.001 0.000 0.285 28 S C -0.925 173.598 174.600 -0.128 0.000 1.126 28 S CA -0.590 57.502 58.200 -0.179 0.000 0.878 28 S CB 0.885 64.025 63.200 -0.099 0.000 1.091 28 S HN 0.271 nan 8.310 nan 0.000 0.450 29 Q N 1.954 121.700 119.800 -0.090 0.000 2.135 29 Q HA 0.167 4.507 4.340 -0.001 0.000 0.222 29 Q C 0.079 176.065 176.000 -0.023 0.000 0.808 29 Q CA 0.089 55.858 55.803 -0.056 0.000 1.049 29 Q CB 1.154 29.859 28.738 -0.055 0.000 1.168 29 Q HN 0.769 nan 8.270 nan 0.000 0.483 30 T N -2.547 111.995 114.554 -0.020 0.000 3.532 30 T HA 0.439 4.789 4.350 -0.001 0.000 0.241 30 T C -0.168 174.535 174.700 0.006 0.000 1.238 30 T CA -0.324 61.778 62.100 0.002 0.000 1.405 30 T CB 0.026 68.896 68.868 0.003 0.000 0.971 30 T HN -0.175 nan 8.240 nan 0.000 0.640 31 V N 1.686 121.605 119.914 0.009 0.000 2.472 31 V HA 0.493 4.613 4.120 -0.001 0.000 0.290 31 V C 0.042 176.150 176.094 0.024 0.000 1.037 31 V CA -0.985 61.321 62.300 0.010 0.000 0.908 31 V CB 1.570 33.395 31.823 0.004 0.000 0.985 31 V HN 0.455 nan 8.190 nan 0.000 0.454 32 K N 4.480 124.890 120.400 0.016 0.000 2.219 32 K HA 0.335 4.654 4.320 -0.001 0.000 0.280 32 K C 0.914 177.515 176.600 0.002 0.000 1.104 32 K CA -0.132 56.166 56.287 0.019 0.000 0.925 32 K CB 0.365 32.864 32.500 -0.002 0.000 1.261 32 K HN 0.354 nan 8.250 nan 0.000 0.445 33 R N 1.219 121.727 120.500 0.013 0.000 2.310 33 R HA 0.097 4.436 4.340 -0.001 0.000 0.202 33 R C -0.200 176.071 176.300 -0.048 0.000 0.933 33 R CA 0.092 56.188 56.100 -0.007 0.000 1.054 33 R CB 0.158 30.465 30.300 0.012 0.000 0.985 33 R HN 0.170 nan 8.270 nan 0.000 0.489 34 V N 2.288 122.154 119.914 -0.080 0.000 2.357 34 V HA 0.272 4.392 4.120 -0.001 0.000 0.284 34 V C -0.104 175.840 176.094 -0.249 0.000 1.018 34 V CA -0.836 61.330 62.300 -0.225 0.000 0.841 34 V CB 1.691 33.273 31.823 -0.401 0.000 0.991 34 V HN -0.048 nan 8.190 nan 0.000 0.437 35 I N 4.477 124.910 120.570 -0.228 0.000 2.312 35 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 35 I C 0.845 176.805 176.117 -0.263 0.000 1.031 35 I CA 0.257 61.447 61.300 -0.183 0.000 1.293 35 I CB 1.045 38.983 38.000 -0.105 0.000 1.403 35 I HN 0.605 nan 8.210 nan 0.000 0.484 36 E N 7.204 127.250 120.200 -0.256 0.000 1.852 36 E HA 0.129 4.478 4.350 -0.001 0.000 0.276 36 E C 1.193 177.753 176.600 -0.067 0.000 1.163 36 E CA -0.019 56.214 56.400 -0.279 0.000 1.117 36 E CB 0.196 29.773 29.700 -0.206 0.000 1.124 36 E HN 0.616 nan 8.360 nan 0.000 0.458 37 I N 1.971 122.501 120.570 -0.068 0.000 2.103 37 I HA -0.409 3.761 4.170 -0.001 0.000 0.241 37 I C 0.905 177.065 176.117 0.072 0.000 1.036 37 I CA 1.765 63.066 61.300 0.003 0.000 1.300 37 I CB -0.425 37.581 38.000 0.010 0.000 1.010 37 I HN 0.562 nan 8.210 nan 0.000 0.406 38 N N -3.230 115.571 118.700 0.168 0.000 3.261 38 N HA 0.196 4.935 4.740 -0.001 0.000 0.248 38 N C -2.510 173.248 175.510 0.414 0.000 1.498 38 N CA -1.202 51.991 53.050 0.238 0.000 0.884 38 N CB 0.734 39.337 38.487 0.192 0.000 1.428 38 N HN -0.391 nan 8.380 nan 0.000 0.517 39 P HA -0.082 nan 4.420 nan 0.000 0.218 39 P C -0.077 177.028 177.300 -0.325 0.000 1.147 39 P CA 1.546 64.584 63.100 -0.103 0.000 0.827 39 P CB -0.072 31.497 31.700 -0.219 0.000 0.778 40 F N -2.905 117.175 119.950 0.216 0.000 2.706 40 F HA 0.270 4.797 4.527 -0.000 0.000 0.308 40 F C 0.939 176.902 175.800 0.272 0.000 1.095 40 F CA -0.041 58.092 58.000 0.222 0.000 1.244 40 F CB 0.190 39.258 39.000 0.112 0.000 1.063 40 F HN -0.264 nan 8.300 nan 0.000 0.582 41 L N 1.223 122.677 121.223 0.386 0.000 2.381 41 L HA 0.620 4.959 4.340 -0.001 0.000 0.268 41 L C -0.939 175.954 176.870 0.038 0.000 0.997 41 L CA -0.736 54.229 54.840 0.208 0.000 0.818 41 L CB 2.691 44.844 42.059 0.155 0.000 1.310 41 L HN -0.197 nan 8.230 nan 0.000 0.416 42 L N 1.296 122.479 121.223 -0.067 0.000 2.381 42 L HA 0.832 5.171 4.340 -0.001 0.000 0.268 42 L C 0.005 176.782 176.870 -0.155 0.000 0.997 42 L CA -0.600 54.088 54.840 -0.253 0.000 0.818 42 L CB 2.239 44.028 42.059 -0.451 0.000 1.310 42 L HN 0.687 nan 8.230 nan 0.000 0.416 43 G N 0.066 108.764 108.800 -0.171 0.000 2.482 43 G HA2 0.647 4.606 3.960 -0.001 0.000 0.317 43 G HA3 0.647 4.606 3.960 -0.001 0.000 0.317 43 G C -0.382 174.441 174.900 -0.127 0.000 1.241 43 G CA -0.320 44.716 45.100 -0.106 0.000 0.967 43 G HN 0.557 nan 8.290 nan 0.000 0.482 44 T N -1.113 113.387 114.554 -0.091 0.000 2.880 44 T HA 0.693 5.043 4.350 -0.001 0.000 0.279 44 T C 0.207 174.874 174.700 -0.055 0.000 0.990 44 T CA -0.769 61.284 62.100 -0.078 0.000 0.938 44 T CB 1.623 70.464 68.868 -0.045 0.000 1.206 44 T HN 0.610 nan 8.240 nan 0.000 0.573 45 M N 1.339 120.918 119.600 -0.035 0.000 2.060 45 M HA 0.627 5.106 4.480 -0.001 0.000 0.275 45 M C -1.331 174.967 176.300 -0.003 0.000 0.919 45 M CA -0.616 54.673 55.300 -0.019 0.000 0.970 45 M CB 0.715 33.306 32.600 -0.015 0.000 1.670 45 M HN 1.013 nan 8.290 nan 0.000 0.440 46 A N 3.027 125.844 122.820 -0.005 0.000 2.437 46 A HA 1.018 5.338 4.320 -0.001 0.000 0.292 46 A C 0.634 178.221 177.584 0.005 0.000 1.173 46 A CA 0.083 52.126 52.037 0.010 0.000 0.785 46 A CB 0.872 19.887 19.000 0.024 0.000 1.351 46 A HN 1.484 nan 8.150 nan 0.000 0.431 47 G N -0.368 108.439 108.800 0.013 0.000 2.889 47 G HA2 0.140 4.100 3.960 -0.001 0.000 0.308 47 G HA3 0.140 4.100 3.960 -0.001 0.000 0.308 47 G C 0.865 175.769 174.900 0.007 0.000 1.248 47 G CA 0.552 45.657 45.100 0.009 0.000 0.982 47 G HN 2.255 nan 8.290 nan 0.000 0.571 48 G N -0.390 108.415 108.800 0.009 0.000 2.335 48 G HA2 0.723 4.683 3.960 -0.001 0.000 0.316 48 G HA3 0.723 4.683 3.960 -0.001 0.000 0.316 48 G C 0.917 175.828 174.900 0.018 0.000 1.129 48 G CA 1.184 46.291 45.100 0.013 0.000 0.899 48 G HN 1.666 nan 8.290 nan 0.000 0.448 49 A N 2.827 125.655 122.820 0.014 0.000 1.873 49 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 49 A C 2.690 180.288 177.584 0.023 0.000 1.193 49 A CA 2.760 54.806 52.037 0.015 0.000 0.629 49 A CB -0.632 18.375 19.000 0.011 0.000 0.826 49 A HN 1.224 nan 8.150 nan 0.000 0.447 50 A N -0.591 122.242 122.820 0.022 0.000 1.874 50 A HA -0.081 4.238 4.320 -0.001 0.000 0.214 50 A C 1.785 179.403 177.584 0.056 0.000 1.189 50 A CA 1.510 53.565 52.037 0.030 0.000 0.615 50 A CB -0.544 18.457 19.000 0.002 0.000 0.830 50 A HN 0.469 nan 8.150 nan 0.000 0.443 51 D N -0.087 120.346 120.400 0.056 0.000 2.158 51 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 51 D C 2.043 178.468 176.300 0.209 0.000 0.995 51 D CA 1.562 55.647 54.000 0.141 0.000 0.846 51 D CB -0.505 40.365 40.800 0.116 0.000 0.941 51 D HN 0.437 nan 8.370 nan 0.000 0.456 52 C N 0.412 119.782 119.300 0.118 0.000 2.462 52 C HA -0.109 4.350 4.460 -0.001 0.000 0.278 52 C C 2.824 177.873 174.990 0.099 0.000 1.253 52 C CA 0.595 59.673 59.018 0.100 0.000 1.713 52 C CB -0.906 26.858 27.740 0.040 0.000 2.049 52 C HN 0.421 nan 8.230 nan 0.000 0.477 53 Q N -0.353 119.485 119.800 0.063 0.000 2.030 53 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 53 Q C 2.037 178.048 176.000 0.018 0.000 0.986 53 Q CA 2.032 57.852 55.803 0.028 0.000 0.843 53 Q CB -0.392 28.355 28.738 0.015 0.000 0.904 53 Q HN 0.676 nan 8.270 nan 0.000 0.420 54 F N -0.610 119.269 119.950 -0.117 0.000 2.026 54 F HA -0.219 4.308 4.527 -0.001 0.000 0.296 54 F C 1.523 177.179 175.800 -0.239 0.000 1.133 54 F CA 1.954 59.795 58.000 -0.265 0.000 1.188 54 F CB -0.395 38.303 39.000 -0.504 0.000 0.968 54 F HN 0.189 nan 8.300 nan 0.000 0.476 55 W N 0.625 122.134 121.300 0.349 0.000 2.402 55 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 55 W C 2.420 179.108 176.519 0.282 0.000 1.221 55 W CA 1.077 58.614 57.345 0.321 0.000 1.257 55 W CB -0.387 29.178 29.460 0.175 0.000 1.120 55 W HN 0.081 nan 8.180 nan 0.000 0.551 56 E N -0.558 119.840 120.200 0.329 0.000 2.107 56 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 56 E C 2.008 178.665 176.600 0.096 0.000 0.982 56 E CA 1.544 58.058 56.400 0.191 0.000 0.809 56 E CB -0.173 29.582 29.700 0.092 0.000 0.756 56 E HN 0.088 nan 8.360 nan 0.000 0.459 57 T N 0.196 114.758 114.554 0.014 0.000 2.867 57 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 57 T C 1.101 175.774 174.700 -0.046 0.000 1.057 57 T CA 1.103 63.163 62.100 -0.066 0.000 1.136 57 T CB -0.275 68.494 68.868 -0.165 0.000 0.874 57 T HN 0.412 nan 8.240 nan 0.000 0.466 58 W N 2.034 123.231 121.300 -0.172 0.000 2.355 58 W HA -0.084 4.576 4.660 -0.001 0.000 0.309 58 W C 1.827 178.371 176.519 0.043 0.000 1.206 58 W CA 0.517 57.815 57.345 -0.079 0.000 1.284 58 W CB -0.855 28.651 29.460 0.076 0.000 1.145 58 W HN 0.171 nan 8.180 nan 0.000 0.502 59 L N 1.863 123.068 121.223 -0.030 0.000 2.081 59 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 59 L C 2.300 179.010 176.870 -0.266 0.000 1.080 59 L CA 2.733 57.403 54.840 -0.284 0.000 0.754 59 L CB -1.502 40.576 42.059 0.031 0.000 0.893 59 L HN 0.149 nan 8.230 nan 0.000 0.433 60 G N -1.595 107.121 108.800 -0.140 0.000 2.418 60 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 60 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 60 G C 1.543 176.366 174.900 -0.129 0.000 1.158 60 G CA 0.857 45.901 45.100 -0.093 0.000 0.771 60 G HN 0.508 nan 8.290 nan 0.000 0.545 61 S N 0.477 116.065 115.700 -0.185 0.000 2.370 61 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 61 S C 2.468 176.941 174.600 -0.212 0.000 1.033 61 S CA 1.308 59.405 58.200 -0.170 0.000 1.011 61 S CB -0.244 62.855 63.200 -0.170 0.000 0.852 61 S HN 0.310 nan 8.310 nan 0.000 0.457 62 Q N 0.776 120.342 119.800 -0.389 0.000 2.045 62 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 62 Q C 2.612 178.515 176.000 -0.162 0.000 0.991 62 Q CA 1.318 56.908 55.803 -0.355 0.000 0.851 62 Q CB -1.336 27.035 28.738 -0.613 0.000 0.911 62 Q HN 0.580 nan 8.270 nan 0.000 0.418 63 C N 0.490 119.707 119.300 -0.137 0.000 2.413 63 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 63 C C 2.791 177.792 174.990 0.019 0.000 1.265 63 C CA 0.954 59.957 59.018 -0.026 0.000 1.752 63 C CB -0.904 26.827 27.740 -0.015 0.000 1.998 63 C HN 0.462 nan 8.230 nan 0.000 0.489 64 R N 0.899 121.387 120.500 -0.020 0.000 2.081 64 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 64 R C 1.924 178.215 176.300 -0.015 0.000 1.131 64 R CA 1.638 57.730 56.100 -0.013 0.000 0.960 64 R CB -0.823 29.464 30.300 -0.021 0.000 0.856 64 R HN 0.305 nan 8.270 nan 0.000 0.436 65 L N 0.106 121.319 121.223 -0.016 0.000 2.056 65 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 65 L C 2.319 179.191 176.870 0.003 0.000 1.078 65 L CA 2.181 57.017 54.840 -0.008 0.000 0.749 65 L CB -1.596 40.460 42.059 -0.004 0.000 0.901 65 L HN 0.398 nan 8.230 nan 0.000 0.433 66 H N 0.480 119.517 119.070 -0.055 0.000 2.387 66 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 66 H C 2.063 177.366 175.328 -0.042 0.000 1.099 66 H CA 2.019 58.039 56.048 -0.047 0.000 1.315 66 H CB 0.226 29.954 29.762 -0.056 0.000 1.380 66 H HN 0.423 nan 8.280 nan 0.000 0.513 67 E N -0.060 120.037 120.200 -0.171 0.000 2.152 67 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 67 E C 2.293 178.791 176.600 -0.170 0.000 0.983 67 E CA 0.923 57.200 56.400 -0.205 0.000 0.818 67 E CB 0.058 29.707 29.700 -0.085 0.000 0.758 67 E HN 0.498 nan 8.360 nan 0.000 0.467 68 L N 0.373 121.528 121.223 -0.113 0.000 2.156 68 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 68 L C 2.632 179.446 176.870 -0.093 0.000 1.095 68 L CA 0.809 55.600 54.840 -0.082 0.000 0.770 68 L CB -0.176 41.853 42.059 -0.050 0.000 0.914 68 L HN -0.002 nan 8.230 nan 0.000 0.439 69 R N -0.065 120.362 120.500 -0.121 0.000 2.062 69 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 69 R C 2.017 178.238 176.300 -0.132 0.000 1.125 69 R CA 0.988 57.024 56.100 -0.106 0.000 0.966 69 R CB 0.185 30.433 30.300 -0.088 0.000 0.861 69 R HN 0.184 nan 8.270 nan 0.000 0.433 70 E N 0.475 120.538 120.200 -0.228 0.000 2.447 70 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 70 E C -0.161 176.350 176.600 -0.149 0.000 1.028 70 E CA 0.170 56.450 56.400 -0.200 0.000 0.876 70 E CB 0.432 29.948 29.700 -0.308 0.000 0.885 70 E HN 0.219 nan 8.360 nan 0.000 0.500 71 K N 0.965 121.278 120.400 -0.145 0.000 3.071 71 K HA -0.213 4.107 4.320 -0.001 0.000 0.265 71 K C -0.122 176.417 176.600 -0.103 0.000 1.060 71 K CA 0.771 56.996 56.287 -0.103 0.000 0.767 71 K CB -0.837 31.620 32.500 -0.071 0.000 1.241 71 K HN 0.033 nan 8.250 nan 0.000 0.486 72 E N 0.183 120.301 120.200 -0.136 0.000 2.375 72 E HA 0.296 4.645 4.350 -0.001 0.000 0.280 72 E C -1.153 175.382 176.600 -0.109 0.000 0.972 72 E CA -0.846 55.489 56.400 -0.109 0.000 0.782 72 E CB 1.211 30.866 29.700 -0.075 0.000 1.229 72 E HN 0.183 nan 8.360 nan 0.000 0.439 73 R N 2.430 122.868 120.500 -0.105 0.000 2.522 73 R HA 0.212 4.552 4.340 -0.001 0.000 0.284 73 R C 0.428 176.733 176.300 0.008 0.000 1.032 73 R CA -0.026 56.006 56.100 -0.112 0.000 1.049 73 R CB 0.225 30.398 30.300 -0.211 0.000 0.956 73 R HN 0.599 nan 8.270 nan 0.000 0.422 74 I N 2.356 122.976 120.570 0.083 0.000 2.696 74 I HA -0.029 4.140 4.170 -0.001 0.000 0.284 74 I C 0.350 176.499 176.117 0.054 0.000 1.129 74 I CA 0.287 61.681 61.300 0.157 0.000 1.410 74 I CB 0.907 38.992 38.000 0.143 0.000 1.399 74 I HN 0.682 nan 8.210 nan 0.000 0.579 75 S N 5.314 121.032 115.700 0.031 0.000 2.586 75 S HA 0.215 4.685 4.470 -0.001 0.000 0.274 75 S C 1.019 175.639 174.600 0.034 0.000 1.281 75 S CA -0.845 57.382 58.200 0.045 0.000 1.035 75 S CB 1.769 64.997 63.200 0.047 0.000 0.962 75 S HN 0.534 nan 8.310 nan 0.000 0.512 76 V N 2.633 122.606 119.914 0.098 0.000 2.380 76 V HA -0.215 3.905 4.120 -0.001 0.000 0.251 76 V C 2.924 179.010 176.094 -0.014 0.000 1.063 76 V CA 2.380 64.749 62.300 0.115 0.000 1.055 76 V CB -1.898 30.076 31.823 0.251 0.000 0.657 76 V HN 1.018 nan 8.190 nan 0.000 0.455 77 A N 0.157 122.974 122.820 -0.004 0.000 1.873 77 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 77 A C 2.458 179.875 177.584 -0.279 0.000 1.186 77 A CA 2.048 53.922 52.037 -0.272 0.000 0.616 77 A CB -0.874 18.127 19.000 0.002 0.000 0.823 77 A HN 0.581 nan 8.150 nan 0.000 0.442 78 A N -0.231 122.497 122.820 -0.153 0.000 1.933 78 A HA 0.156 4.476 4.320 -0.001 0.000 0.218 78 A C 2.474 179.948 177.584 -0.183 0.000 1.175 78 A CA 2.122 54.058 52.037 -0.169 0.000 0.628 78 A CB -0.932 17.956 19.000 -0.187 0.000 0.814 78 A HN 1.018 nan 8.150 nan 0.000 0.444 79 A N 0.378 123.102 122.820 -0.160 0.000 1.873 79 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 79 A C 2.520 180.024 177.584 -0.133 0.000 1.186 79 A CA 2.288 54.248 52.037 -0.129 0.000 0.616 79 A CB -1.048 17.909 19.000 -0.071 0.000 0.823 79 A HN 0.975 nan 8.150 nan 0.000 0.442 80 S N -0.152 115.426 115.700 -0.204 0.000 2.399 80 S HA -0.192 4.278 4.470 -0.001 0.000 0.231 80 S C 1.866 176.339 174.600 -0.211 0.000 1.022 80 S CA 1.659 59.715 58.200 -0.240 0.000 0.983 80 S CB -0.255 62.655 63.200 -0.484 0.000 0.803 80 S HN 0.408 nan 8.310 nan 0.000 0.480 81 K N 1.917 122.179 120.400 -0.230 0.000 2.001 81 K HA 0.145 4.465 4.320 -0.001 0.000 0.208 81 K C 1.900 178.458 176.600 -0.069 0.000 1.048 81 K CA 1.544 57.741 56.287 -0.149 0.000 0.932 81 K CB -0.994 31.422 32.500 -0.140 0.000 0.715 81 K HN 0.510 nan 8.250 nan 0.000 0.437 82 I N 0.540 121.076 120.570 -0.057 0.000 2.145 82 I HA -0.341 3.828 4.170 -0.001 0.000 0.244 82 I C 2.178 178.366 176.117 0.118 0.000 1.075 82 I CA 1.101 62.415 61.300 0.022 0.000 1.332 82 I CB -0.461 37.518 38.000 -0.035 0.000 1.033 82 I HN 0.176 nan 8.210 nan 0.000 0.410 83 L N 1.116 122.389 121.223 0.083 0.000 1.948 83 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 83 L C 2.906 179.797 176.870 0.035 0.000 1.074 83 L CA 2.511 57.427 54.840 0.126 0.000 0.753 83 L CB -0.972 41.129 42.059 0.069 0.000 0.888 83 L HN 0.416 nan 8.230 nan 0.000 0.432 84 S N -0.509 115.182 115.700 -0.015 0.000 2.392 84 S HA -0.267 4.203 4.470 -0.001 0.000 0.232 84 S C 1.887 176.493 174.600 0.010 0.000 1.041 84 S CA 1.584 59.769 58.200 -0.027 0.000 1.026 84 S CB -1.106 62.063 63.200 -0.052 0.000 0.845 84 S HN 0.600 nan 8.310 nan 0.000 0.465 85 N N 1.845 120.557 118.700 0.022 0.000 2.058 85 N HA -0.039 4.701 4.740 -0.001 0.000 0.191 85 N C 1.906 177.446 175.510 0.049 0.000 1.037 85 N CA 1.420 54.505 53.050 0.059 0.000 0.848 85 N CB -0.724 37.795 38.487 0.055 0.000 1.021 85 N HN 0.385 nan 8.380 nan 0.000 0.422 86 L N 1.541 122.761 121.223 -0.005 0.000 2.042 86 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 86 L C 1.969 178.703 176.870 -0.227 0.000 1.076 86 L CA 1.441 56.175 54.840 -0.176 0.000 0.749 86 L CB -0.846 40.971 42.059 -0.403 0.000 0.893 86 L HN -0.088 nan 8.230 nan 0.000 0.432 87 V N -0.306 119.489 119.914 -0.199 0.000 2.295 87 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 87 V C 2.422 178.518 176.094 0.004 0.000 1.049 87 V CA 1.938 64.131 62.300 -0.178 0.000 1.024 87 V CB -0.912 30.839 31.823 -0.121 0.000 0.648 87 V HN 0.512 nan 8.190 nan 0.000 0.447 88 Y N 0.981 121.236 120.300 -0.075 0.000 2.256 88 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 88 Y C 2.622 178.500 175.900 -0.036 0.000 1.155 88 Y CA 1.626 59.700 58.100 -0.043 0.000 1.203 88 Y CB -0.381 38.057 38.460 -0.038 0.000 0.980 88 Y HN 0.357 nan 8.280 nan 0.000 0.530 89 Q N -1.537 118.224 119.800 -0.065 0.000 2.181 89 Q HA -0.237 4.102 4.340 -0.001 0.000 0.205 89 Q C 1.037 176.885 176.000 -0.254 0.000 0.980 89 Q CA 1.691 57.378 55.803 -0.193 0.000 0.862 89 Q CB -0.344 28.297 28.738 -0.161 0.000 0.905 89 Q HN 0.639 nan 8.270 nan 0.000 0.429 90 Y N 0.448 120.597 120.300 -0.252 0.000 2.495 90 Y HA 0.132 4.682 4.550 -0.000 0.000 0.293 90 Y C 0.329 176.119 175.900 -0.184 0.000 1.186 90 Y CA -0.378 57.598 58.100 -0.207 0.000 1.266 90 Y CB 0.294 38.631 38.460 -0.204 0.000 1.101 90 Y HN -0.134 nan 8.280 nan 0.000 0.517 91 K N 0.590 120.917 120.400 -0.121 0.000 2.436 91 K HA 0.270 4.589 4.320 -0.001 0.000 0.282 91 K C 1.082 177.623 176.600 -0.098 0.000 1.044 91 K CA 1.238 57.456 56.287 -0.116 0.000 1.028 91 K CB 0.030 32.388 32.500 -0.238 0.000 0.919 91 K HN 0.493 nan 8.250 nan 0.000 0.474 92 G N 2.898 111.674 108.800 -0.040 0.000 2.493 92 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.206 92 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.206 92 G C 1.014 175.906 174.900 -0.013 0.000 1.109 92 G CA 0.216 45.295 45.100 -0.035 0.000 0.689 92 G HN 0.760 nan 8.290 nan 0.000 0.516 93 A N 0.680 123.501 122.820 0.003 0.000 2.139 93 A HA 0.397 4.717 4.320 -0.001 0.000 0.221 93 A C 2.733 180.337 177.584 0.033 0.000 1.159 93 A CA 2.684 54.742 52.037 0.035 0.000 0.662 93 A CB -0.801 18.269 19.000 0.116 0.000 0.796 93 A HN 2.727 nan 8.150 nan 0.000 0.463 94 G N -2.830 105.983 108.800 0.022 0.000 2.135 94 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.183 94 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.183 94 G C -0.015 174.888 174.900 0.004 0.000 1.004 94 G CA 0.096 45.203 45.100 0.011 0.000 0.677 94 G HN 0.379 nan 8.290 nan 0.000 0.512 95 L N 0.572 121.793 121.223 -0.002 0.000 2.425 95 L HA 0.776 5.115 4.340 -0.001 0.000 0.225 95 L C 1.094 177.959 176.870 -0.009 0.000 1.222 95 L CA 1.149 55.976 54.840 -0.022 0.000 0.832 95 L CB 1.155 43.172 42.059 -0.070 0.000 1.238 95 L HN 0.605 nan 8.230 nan 0.000 0.533 96 S N 0.998 116.695 115.700 -0.006 0.000 2.561 96 S HA 0.689 5.158 4.470 -0.001 0.000 0.292 96 S C -1.360 173.240 174.600 -0.000 0.000 1.107 96 S CA -0.627 57.572 58.200 -0.001 0.000 0.969 96 S CB 0.208 63.409 63.200 0.003 0.000 1.150 96 S HN 0.634 nan 8.310 nan 0.000 0.451 97 M N 2.951 122.544 119.600 -0.013 0.000 2.394 97 M HA 0.498 4.977 4.480 -0.001 0.000 0.246 97 M C -0.563 175.689 176.300 -0.079 0.000 0.967 97 M CA -0.725 54.559 55.300 -0.027 0.000 0.835 97 M CB 0.374 32.968 32.600 -0.010 0.000 2.169 97 M HN 0.645 nan 8.290 nan 0.000 0.479 98 G N 1.232 109.983 108.800 -0.083 0.000 2.356 98 G HA2 0.755 4.715 3.960 -0.001 0.000 0.322 98 G HA3 0.755 4.715 3.960 -0.001 0.000 0.322 98 G C -1.138 173.629 174.900 -0.222 0.000 1.125 98 G CA -0.446 44.542 45.100 -0.186 0.000 0.885 98 G HN 0.860 nan 8.290 nan 0.000 0.467 99 T N 0.676 114.980 114.554 -0.416 0.000 2.885 99 T HA 0.530 4.880 4.350 -0.001 0.000 0.322 99 T C -1.111 173.425 174.700 -0.273 0.000 1.387 99 T CA -0.606 61.341 62.100 -0.255 0.000 1.041 99 T CB 1.408 70.181 68.868 -0.158 0.000 1.287 99 T HN 0.335 nan 8.240 nan 0.000 0.491 100 M N 4.546 124.071 119.600 -0.124 0.000 2.072 100 M HA 0.541 5.021 4.480 -0.001 0.000 0.331 100 M C -0.724 175.561 176.300 -0.024 0.000 1.004 100 M CA -0.557 54.706 55.300 -0.062 0.000 0.952 100 M CB 1.157 33.769 32.600 0.020 0.000 1.511 100 M HN 0.391 nan 8.290 nan 0.000 0.422 101 I N 3.270 123.850 120.570 0.015 0.000 2.325 101 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 101 I C -0.657 175.527 176.117 0.111 0.000 1.019 101 I CA -0.431 60.897 61.300 0.047 0.000 1.302 101 I CB 0.479 38.511 38.000 0.053 0.000 1.401 101 I HN 0.647 nan 8.210 nan 0.000 0.485 102 C N 5.227 124.580 119.300 0.088 0.000 2.340 102 C HA 0.904 5.364 4.460 -0.001 0.000 0.323 102 C C 0.666 175.755 174.990 0.165 0.000 1.260 102 C CA -0.544 58.552 59.018 0.129 0.000 1.464 102 C CB 0.710 28.506 27.740 0.094 0.000 2.156 102 C HN 0.996 nan 8.230 nan 0.000 0.476 103 G N 0.896 109.824 108.800 0.214 0.000 2.708 103 G HA2 0.667 4.627 3.960 -0.001 0.000 0.289 103 G HA3 0.667 4.627 3.960 -0.001 0.000 0.289 103 G C -2.141 172.950 174.900 0.318 0.000 1.416 103 G CA -0.243 45.017 45.100 0.268 0.000 0.829 103 G HN 0.554 nan 8.290 nan 0.000 0.480 104 Y N 1.425 121.838 120.300 0.189 0.000 2.441 104 Y HA 0.492 5.041 4.550 -0.001 0.000 0.345 104 Y C 0.409 176.399 175.900 0.151 0.000 1.129 104 Y CA -0.989 57.207 58.100 0.161 0.000 1.333 104 Y CB 0.655 39.203 38.460 0.147 0.000 1.104 104 Y HN 0.855 nan 8.280 nan 0.000 0.551 105 T N 0.094 114.893 114.554 0.408 0.000 2.810 105 T HA 0.325 4.675 4.350 -0.001 0.000 0.277 105 T C 1.197 176.064 174.700 0.279 0.000 0.973 105 T CA -0.216 62.037 62.100 0.255 0.000 0.949 105 T CB 1.505 70.464 68.868 0.152 0.000 1.075 105 T HN 0.470 nan 8.240 nan 0.000 0.537 106 R N 0.679 121.271 120.500 0.152 0.000 2.061 106 R HA 0.103 4.443 4.340 -0.001 0.000 0.230 106 R C 2.339 178.724 176.300 0.141 0.000 1.140 106 R CA 1.878 58.061 56.100 0.138 0.000 0.940 106 R CB -1.004 29.337 30.300 0.068 0.000 0.839 106 R HN 0.796 nan 8.270 nan 0.000 0.429 107 K N 0.388 120.851 120.400 0.104 0.000 2.025 107 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 107 K C 1.699 178.354 176.600 0.093 0.000 1.049 107 K CA 1.851 58.190 56.287 0.087 0.000 0.933 107 K CB -0.125 32.415 32.500 0.067 0.000 0.714 107 K HN 0.544 nan 8.250 nan 0.000 0.438 108 E N 0.474 120.737 120.200 0.106 0.000 2.489 108 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 108 E C 0.843 177.484 176.600 0.068 0.000 1.057 108 E CA 0.211 56.666 56.400 0.092 0.000 0.866 108 E CB 0.069 29.836 29.700 0.112 0.000 0.916 108 E HN 0.255 nan 8.360 nan 0.000 0.500 109 G N 2.116 110.969 108.800 0.089 0.000 2.569 109 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.259 109 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.259 109 G C -2.616 172.103 174.900 -0.303 0.000 1.263 109 G CA -0.293 44.759 45.100 -0.080 0.000 0.928 109 G HN 0.267 nan 8.290 nan 0.000 0.572 110 P HA 0.443 nan 4.420 nan 0.000 0.292 110 P C -0.387 176.883 177.300 -0.049 0.000 1.326 110 P CA 0.187 63.049 63.100 -0.397 0.000 0.787 110 P CB 1.186 32.600 31.700 -0.476 0.000 0.903 111 T N 2.489 117.078 114.554 0.058 0.000 2.848 111 T HA 0.672 5.022 4.350 -0.001 0.000 0.285 111 T C -0.147 174.629 174.700 0.127 0.000 0.995 111 T CA -0.635 61.510 62.100 0.075 0.000 0.970 111 T CB 1.024 69.950 68.868 0.098 0.000 0.976 111 T HN 0.103 nan 8.240 nan 0.000 0.441 112 I N 2.537 123.160 120.570 0.090 0.000 2.404 112 I HA 0.451 4.621 4.170 -0.001 0.000 0.293 112 I C -1.245 174.929 176.117 0.095 0.000 0.992 112 I CA -1.083 60.324 61.300 0.178 0.000 1.149 112 I CB 1.591 39.775 38.000 0.307 0.000 1.315 112 I HN 0.635 nan 8.210 nan 0.000 0.446 113 Y N 5.274 125.631 120.300 0.095 0.000 2.326 113 Y HA 0.292 4.841 4.550 -0.001 0.000 0.329 113 Y C -0.422 175.397 175.900 -0.135 0.000 0.973 113 Y CA -0.660 57.453 58.100 0.021 0.000 1.162 113 Y CB 1.674 40.147 38.460 0.022 0.000 1.147 113 Y HN 0.430 nan 8.280 nan 0.000 0.456 114 Y N 3.765 123.840 120.300 -0.376 0.000 2.319 114 Y HA 0.643 5.192 4.550 -0.001 0.000 0.328 114 Y C -1.147 174.636 175.900 -0.196 0.000 1.133 114 Y CA -0.443 57.332 58.100 -0.542 0.000 1.265 114 Y CB 0.738 38.529 38.460 -1.114 0.000 1.218 114 Y HN 0.340 nan 8.280 nan 0.000 0.508 115 V N 6.460 125.982 119.914 -0.653 0.000 2.733 115 V HA 0.327 4.447 4.120 -0.001 0.000 0.306 115 V C -1.259 174.492 176.094 -0.571 0.000 1.084 115 V CA -0.768 61.279 62.300 -0.421 0.000 0.905 115 V CB 1.942 33.647 31.823 -0.197 0.000 1.010 115 V HN 0.906 nan 8.190 nan 0.000 0.424 116 D N 1.805 122.001 120.400 -0.340 0.000 2.559 116 D HA 0.325 4.965 4.640 -0.001 0.000 0.250 116 D C 0.949 177.205 176.300 -0.074 0.000 1.135 116 D CA 0.041 53.909 54.000 -0.221 0.000 0.955 116 D CB 1.575 42.285 40.800 -0.151 0.000 1.442 116 D HN 0.400 nan 8.370 nan 0.000 0.471 117 S N -0.698 114.976 115.700 -0.044 0.000 2.500 117 S HA -0.161 4.309 4.470 -0.001 0.000 0.239 117 S C 0.875 175.496 174.600 0.036 0.000 0.989 117 S CA 0.820 59.011 58.200 -0.014 0.000 0.951 117 S CB -0.361 62.829 63.200 -0.017 0.000 0.759 117 S HN 0.461 nan 8.310 nan 0.000 0.523 118 D N 1.570 122.004 120.400 0.056 0.000 2.277 118 D HA 0.165 4.805 4.640 -0.001 0.000 0.208 118 D C 1.609 177.993 176.300 0.140 0.000 0.962 118 D CA 1.236 55.292 54.000 0.093 0.000 0.865 118 D CB -0.157 40.696 40.800 0.089 0.000 0.939 118 D HN 0.649 nan 8.370 nan 0.000 0.510 119 G N -0.216 108.644 108.800 0.099 0.000 2.192 119 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.193 119 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.193 119 G C 0.420 175.308 174.900 -0.019 0.000 0.999 119 G CA 0.134 45.271 45.100 0.063 0.000 0.659 119 G HN 0.250 nan 8.290 nan 0.000 0.503 120 T N 0.510 115.088 114.554 0.039 0.000 2.919 120 T HA 0.503 4.853 4.350 -0.001 0.000 0.302 120 T C 0.400 175.149 174.700 0.082 0.000 1.031 120 T CA 0.486 62.634 62.100 0.080 0.000 1.127 120 T CB 1.443 70.428 68.868 0.195 0.000 0.952 120 T HN 0.555 nan 8.240 nan 0.000 0.540 121 R N 3.182 123.740 120.500 0.097 0.000 2.575 121 R HA 0.456 4.795 4.340 -0.001 0.000 0.292 121 R C -1.494 174.930 176.300 0.206 0.000 1.246 121 R CA -0.433 55.740 56.100 0.121 0.000 0.973 121 R CB 0.362 30.687 30.300 0.042 0.000 1.187 121 R HN 0.559 nan 8.270 nan 0.000 0.478 122 L N 3.411 124.792 121.223 0.264 0.000 2.334 122 L HA 0.539 4.879 4.340 -0.001 0.000 0.276 122 L C -0.296 176.724 176.870 0.251 0.000 1.014 122 L CA -1.152 53.835 54.840 0.246 0.000 0.815 122 L CB 2.024 44.216 42.059 0.222 0.000 1.268 122 L HN 0.488 nan 8.230 nan 0.000 0.428 123 K N 1.123 121.615 120.400 0.154 0.000 2.110 123 K HA 0.773 5.092 4.320 -0.001 0.000 0.263 123 K C -0.346 176.366 176.600 0.186 0.000 0.975 123 K CA -0.175 56.052 56.287 -0.101 0.000 0.895 123 K CB 1.772 34.133 32.500 -0.231 0.000 1.060 123 K HN 0.710 nan 8.250 nan 0.000 0.448 124 G N 1.257 110.194 108.800 0.229 0.000 2.548 124 G HA2 0.202 4.162 3.960 -0.001 0.000 0.301 124 G HA3 0.202 4.162 3.960 -0.001 0.000 0.301 124 G C -0.981 173.901 174.900 -0.029 0.000 1.349 124 G CA -0.533 44.604 45.100 0.062 0.000 0.792 124 G HN 0.594 nan 8.290 nan 0.000 0.481 125 D N -1.086 119.179 120.400 -0.226 0.000 2.482 125 D HA 0.202 4.842 4.640 -0.001 0.000 0.251 125 D C 0.446 176.668 176.300 -0.129 0.000 1.073 125 D CA 0.743 54.699 54.000 -0.075 0.000 0.892 125 D CB 1.567 42.323 40.800 -0.073 0.000 1.202 125 D HN 0.227 nan 8.370 nan 0.000 0.496 126 I N 0.777 121.108 120.570 -0.398 0.000 2.534 126 I HA 0.336 4.506 4.170 -0.001 0.000 0.288 126 I C -1.429 174.401 176.117 -0.478 0.000 1.077 126 I CA -0.645 60.485 61.300 -0.283 0.000 1.051 126 I CB 2.078 39.900 38.000 -0.297 0.000 1.234 126 I HN -0.311 nan 8.210 nan 0.000 0.425 127 F N 4.215 124.207 119.950 0.069 0.000 2.578 127 F HA 0.576 5.102 4.527 -0.001 0.000 0.311 127 F C -0.534 175.219 175.800 -0.078 0.000 1.094 127 F CA -0.753 57.290 58.000 0.071 0.000 0.923 127 F CB 2.071 41.155 39.000 0.141 0.000 1.230 127 F HN 0.302 nan 8.300 nan 0.000 0.450 128 C N 2.806 122.145 119.300 0.064 0.000 2.516 128 C HA 0.795 5.254 4.460 -0.001 0.000 0.338 128 C C -0.705 174.351 174.990 0.111 0.000 1.132 128 C CA -1.081 57.853 59.018 -0.141 0.000 1.310 128 C CB 0.936 28.215 27.740 -0.768 0.000 1.898 128 C HN 0.685 nan 8.230 nan 0.000 0.452 129 V N 1.754 121.748 119.914 0.134 0.000 2.735 129 V HA 1.109 5.229 4.120 -0.001 0.000 0.310 129 V C -0.051 176.116 176.094 0.121 0.000 1.061 129 V CA 0.481 62.888 62.300 0.178 0.000 0.913 129 V CB 1.188 33.142 31.823 0.218 0.000 1.005 129 V HN 1.683 nan 8.190 nan 0.000 0.428 130 G N 2.917 111.791 108.800 0.124 0.000 2.357 130 G HA2 0.301 4.260 3.960 -0.001 0.000 0.289 130 G HA3 0.301 4.260 3.960 -0.001 0.000 0.289 130 G C 0.218 175.188 174.900 0.117 0.000 1.302 130 G CA 0.188 45.352 45.100 0.106 0.000 0.936 130 G HN 1.917 nan 8.290 nan 0.000 0.513 131 S N -1.330 114.447 115.700 0.128 0.000 2.528 131 S HA 0.338 4.807 4.470 -0.001 0.000 0.219 131 S C 1.775 176.509 174.600 0.223 0.000 0.985 131 S CA 1.475 59.769 58.200 0.157 0.000 0.914 131 S CB 0.672 63.977 63.200 0.175 0.000 0.776 131 S HN 1.899 nan 8.310 nan 0.000 0.526 132 G N 1.535 110.470 108.800 0.226 0.000 3.324 132 G HA2 0.167 4.127 3.960 -0.001 0.000 0.251 132 G HA3 0.167 4.127 3.960 -0.001 0.000 0.251 132 G C 1.194 176.255 174.900 0.269 0.000 1.072 132 G CA 0.164 45.476 45.100 0.353 0.000 0.787 132 G HN 0.618 nan 8.290 nan 0.000 0.537 133 Q N 1.039 120.938 119.800 0.166 0.000 2.133 133 Q HA -0.237 4.103 4.340 -0.001 0.000 0.208 133 Q C 2.201 178.308 176.000 0.179 0.000 0.991 133 Q CA 2.389 58.271 55.803 0.131 0.000 0.867 133 Q CB -1.311 27.530 28.738 0.172 0.000 0.911 133 Q HN 0.328 nan 8.270 nan 0.000 0.417 134 T N -1.308 113.291 114.554 0.076 0.000 2.759 134 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 134 T C 1.444 176.080 174.700 -0.107 0.000 1.042 134 T CA 1.411 63.471 62.100 -0.066 0.000 1.140 134 T CB -0.540 68.121 68.868 -0.344 0.000 0.864 134 T HN 0.339 nan 8.240 nan 0.000 0.455 135 F N 2.247 122.257 119.950 0.101 0.000 2.187 135 F HA 0.361 4.887 4.527 -0.000 0.000 0.295 135 F C 3.007 178.845 175.800 0.063 0.000 1.091 135 F CA 0.357 58.403 58.000 0.075 0.000 1.308 135 F CB -1.129 37.909 39.000 0.064 0.000 1.030 135 F HN 0.226 nan 8.300 nan 0.000 0.487 136 A N -0.421 122.534 122.820 0.226 0.000 1.883 136 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 136 A C 1.997 179.599 177.584 0.030 0.000 1.186 136 A CA 1.617 53.701 52.037 0.078 0.000 0.624 136 A CB -1.523 17.470 19.000 -0.013 0.000 0.822 136 A HN 0.397 nan 8.150 nan 0.000 0.444 137 Y N 0.585 120.905 120.300 0.034 0.000 2.241 137 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 137 Y C 2.612 178.497 175.900 -0.025 0.000 1.166 137 Y CA 0.703 58.794 58.100 -0.016 0.000 1.203 137 Y CB -0.967 37.468 38.460 -0.040 0.000 0.977 137 Y HN 0.328 nan 8.280 nan 0.000 0.529 138 G N -0.609 108.285 108.800 0.156 0.000 2.637 138 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.215 138 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.215 138 G C 1.872 176.805 174.900 0.055 0.000 1.289 138 G CA 1.588 46.741 45.100 0.089 0.000 0.816 138 G HN 0.219 nan 8.290 nan 0.000 0.580 139 V N 0.617 120.558 119.914 0.045 0.000 2.313 139 V HA -0.216 3.904 4.120 -0.001 0.000 0.253 139 V C 2.874 178.957 176.094 -0.019 0.000 1.070 139 V CA 1.874 64.176 62.300 0.003 0.000 1.057 139 V CB -0.594 31.223 31.823 -0.010 0.000 0.653 139 V HN 0.267 nan 8.190 nan 0.000 0.450 140 L N -0.070 121.141 121.223 -0.021 0.000 1.994 140 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 140 L C 2.263 179.111 176.870 -0.035 0.000 1.071 140 L CA 2.064 56.864 54.840 -0.067 0.000 0.745 140 L CB -1.025 40.977 42.059 -0.094 0.000 0.892 140 L HN 0.346 nan 8.230 nan 0.000 0.431 141 D N -1.028 119.383 120.400 0.018 0.000 2.123 141 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 141 D C 2.243 178.550 176.300 0.012 0.000 0.992 141 D CA 1.776 55.784 54.000 0.014 0.000 0.833 141 D CB -0.021 40.791 40.800 0.021 0.000 0.954 141 D HN 0.487 nan 8.370 nan 0.000 0.455 142 S N 0.172 115.877 115.700 0.007 0.000 2.428 142 S HA -0.084 4.386 4.470 -0.001 0.000 0.230 142 S C 1.517 176.117 174.600 0.001 0.000 1.014 142 S CA 0.818 59.020 58.200 0.003 0.000 0.957 142 S CB -0.200 62.998 63.200 -0.003 0.000 0.784 142 S HN 0.163 nan 8.310 nan 0.000 0.499 143 N N -0.542 118.153 118.700 -0.009 0.000 2.322 143 N HA 0.229 4.969 4.740 -0.001 0.000 0.181 143 N C -0.056 175.426 175.510 -0.046 0.000 1.088 143 N CA -0.265 52.768 53.050 -0.028 0.000 0.885 143 N CB -0.039 38.422 38.487 -0.044 0.000 1.013 143 N HN 0.513 nan 8.380 nan 0.000 0.472 144 Y N 2.434 122.628 120.300 -0.176 0.000 2.610 144 Y HA 0.056 4.605 4.550 -0.001 0.000 0.332 144 Y C -0.379 175.457 175.900 -0.106 0.000 1.201 144 Y CA 0.291 58.253 58.100 -0.231 0.000 1.465 144 Y CB 0.373 38.659 38.460 -0.291 0.000 1.283 144 Y HN -0.181 nan 8.280 nan 0.000 0.563 145 K N 6.774 126.663 120.400 -0.852 0.000 2.550 145 K HA -0.047 4.272 4.320 -0.001 0.000 0.252 145 K C -0.176 176.031 176.600 -0.654 0.000 0.943 145 K CA -0.785 55.203 56.287 -0.498 0.000 0.806 145 K CB 0.869 33.250 32.500 -0.199 0.000 1.289 145 K HN 0.902 nan 8.250 nan 0.000 0.435 146 W N 4.747 125.786 121.300 -0.436 0.000 2.341 146 W HA -0.145 4.515 4.660 -0.000 0.000 0.283 146 W C -0.369 176.140 176.519 -0.017 0.000 1.215 146 W CA 1.638 58.890 57.345 -0.154 0.000 1.211 146 W CB 0.352 29.834 29.460 0.037 0.000 1.131 146 W HN 0.598 nan 8.180 nan 0.000 0.552 147 D N 1.767 122.163 120.400 -0.007 0.000 2.690 147 D HA 0.111 4.750 4.640 -0.001 0.000 0.236 147 D C 0.157 176.437 176.300 -0.033 0.000 1.218 147 D CA 0.151 54.141 54.000 -0.016 0.000 0.829 147 D CB -0.113 40.738 40.800 0.085 0.000 1.009 147 D HN 0.091 nan 8.370 nan 0.000 0.482 148 L N 1.367 122.559 121.223 -0.052 0.000 2.397 148 L HA 0.034 4.373 4.340 -0.001 0.000 0.271 148 L C 1.422 178.350 176.870 0.096 0.000 1.148 148 L CA -0.240 54.576 54.840 -0.039 0.000 0.825 148 L CB 1.011 42.945 42.059 -0.209 0.000 1.117 148 L HN 0.089 nan 8.230 nan 0.000 0.456 149 S N 1.926 117.658 115.700 0.052 0.000 2.617 149 S HA 0.124 4.594 4.470 -0.001 0.000 0.255 149 S C 1.050 175.741 174.600 0.152 0.000 1.318 149 S CA -0.848 57.406 58.200 0.089 0.000 0.978 149 S CB 1.023 64.252 63.200 0.047 0.000 0.961 149 S HN 0.346 nan 8.310 nan 0.000 0.582 150 V N 0.692 120.693 119.914 0.144 0.000 2.346 150 V HA -0.061 4.059 4.120 -0.001 0.000 0.244 150 V C 2.758 178.881 176.094 0.049 0.000 1.037 150 V CA 1.809 64.187 62.300 0.130 0.000 1.029 150 V CB -1.281 30.608 31.823 0.111 0.000 0.663 150 V HN 0.993 nan 8.190 nan 0.000 0.454 151 E N 0.599 120.841 120.200 0.069 0.000 2.097 151 E HA -0.308 4.042 4.350 -0.001 0.000 0.196 151 E C 1.729 178.369 176.600 0.067 0.000 1.000 151 E CA 2.085 58.527 56.400 0.070 0.000 0.804 151 E CB -0.050 29.683 29.700 0.053 0.000 0.740 151 E HN 0.677 nan 8.360 nan 0.000 0.454 152 D N -0.342 120.085 120.400 0.045 0.000 2.194 152 D HA -0.017 4.623 4.640 -0.001 0.000 0.204 152 D C 1.694 178.007 176.300 0.023 0.000 0.964 152 D CA 1.036 55.074 54.000 0.063 0.000 0.846 152 D CB -0.084 40.731 40.800 0.026 0.000 0.962 152 D HN 0.265 nan 8.370 nan 0.000 0.490 153 A N 0.284 123.049 122.820 -0.091 0.000 1.933 153 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 153 A C 2.086 179.606 177.584 -0.106 0.000 1.175 153 A CA 0.956 52.849 52.037 -0.239 0.000 0.628 153 A CB -0.653 17.881 19.000 -0.777 0.000 0.814 153 A HN 0.202 nan 8.150 nan 0.000 0.444 154 L N -2.535 118.638 121.223 -0.085 0.000 2.095 154 L HA -0.109 4.231 4.340 -0.001 0.000 0.204 154 L C 2.522 179.401 176.870 0.015 0.000 1.080 154 L CA 1.326 56.130 54.840 -0.060 0.000 0.759 154 L CB -0.518 41.528 42.059 -0.021 0.000 0.914 154 L HN 0.545 nan 8.230 nan 0.000 0.439 155 Y N 0.214 120.496 120.300 -0.030 0.000 2.274 155 Y HA -0.252 4.298 4.550 -0.001 0.000 0.290 155 Y C 2.244 178.140 175.900 -0.006 0.000 1.145 155 Y CA 1.218 59.310 58.100 -0.013 0.000 1.203 155 Y CB -0.045 38.411 38.460 -0.006 0.000 0.984 155 Y HN 0.056 nan 8.280 nan 0.000 0.533 156 L N 0.164 121.340 121.223 -0.078 0.000 2.017 156 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 156 L C 2.481 179.291 176.870 -0.099 0.000 1.073 156 L CA 2.332 57.095 54.840 -0.128 0.000 0.745 156 L CB -1.417 40.608 42.059 -0.056 0.000 0.894 156 L HN 0.270 nan 8.230 nan 0.000 0.432 157 G N -0.908 107.908 108.800 0.027 0.000 2.422 157 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 157 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 157 G C 1.744 176.602 174.900 -0.069 0.000 1.146 157 G CA 0.907 46.038 45.100 0.053 0.000 0.769 157 G HN 0.428 nan 8.290 nan 0.000 0.547 158 K N 0.146 120.453 120.400 -0.156 0.000 2.001 158 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 158 K C 2.590 179.066 176.600 -0.206 0.000 1.048 158 K CA 1.193 57.366 56.287 -0.189 0.000 0.932 158 K CB -0.128 32.249 32.500 -0.205 0.000 0.715 158 K HN 0.145 nan 8.250 nan 0.000 0.437 159 R N 0.771 121.045 120.500 -0.376 0.000 2.127 159 R HA -0.040 4.300 4.340 -0.001 0.000 0.238 159 R C 2.002 178.237 176.300 -0.109 0.000 1.134 159 R CA 1.874 57.797 56.100 -0.294 0.000 0.975 159 R CB -0.488 29.526 30.300 -0.477 0.000 0.865 159 R HN 0.115 nan 8.270 nan 0.000 0.447 160 S N 0.222 115.864 115.700 -0.096 0.000 2.338 160 S HA -0.046 4.423 4.470 -0.001 0.000 0.218 160 S C 1.764 176.372 174.600 0.014 0.000 1.032 160 S CA 1.237 59.424 58.200 -0.022 0.000 0.999 160 S CB -0.225 62.964 63.200 -0.018 0.000 0.905 160 S HN 0.215 nan 8.310 nan 0.000 0.439 161 I N 1.631 122.200 120.570 -0.003 0.000 2.248 161 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 161 I C 2.302 178.435 176.117 0.027 0.000 1.107 161 I CA 1.034 62.342 61.300 0.014 0.000 1.373 161 I CB -1.332 36.666 38.000 -0.004 0.000 1.055 161 I HN 0.266 nan 8.210 nan 0.000 0.418 162 L N 1.520 122.758 121.223 0.025 0.000 2.012 162 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 162 L C 2.644 179.594 176.870 0.134 0.000 1.073 162 L CA 2.241 57.121 54.840 0.067 0.000 0.748 162 L CB -0.907 41.204 42.059 0.087 0.000 0.891 162 L HN 0.198 nan 8.230 nan 0.000 0.431 163 A N -0.397 122.523 122.820 0.166 0.000 1.892 163 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 163 A C 2.453 180.083 177.584 0.077 0.000 1.188 163 A CA 2.429 54.596 52.037 0.216 0.000 0.631 163 A CB -1.356 17.745 19.000 0.168 0.000 0.822 163 A HN 0.626 nan 8.150 nan 0.000 0.447 164 A N -0.248 122.608 122.820 0.059 0.000 1.834 164 A HA 0.092 4.412 4.320 -0.001 0.000 0.216 164 A C 2.602 180.116 177.584 -0.117 0.000 1.203 164 A CA 2.902 54.927 52.037 -0.020 0.000 0.621 164 A CB -1.521 17.542 19.000 0.106 0.000 0.841 164 A HN 1.479 nan 8.150 nan 0.000 0.446 165 A N -0.826 121.973 122.820 -0.036 0.000 1.957 165 A HA -0.411 3.909 4.320 -0.001 0.000 0.224 165 A C 2.088 179.608 177.584 -0.108 0.000 1.287 165 A CA 3.130 55.131 52.037 -0.060 0.000 0.682 165 A CB -1.271 17.706 19.000 -0.038 0.000 0.833 165 A HN 0.905 nan 8.150 nan 0.000 0.482 166 H N -0.815 118.118 119.070 -0.227 0.000 2.299 166 H HA 0.003 4.559 4.556 -0.001 0.000 0.302 166 H C 2.259 177.397 175.328 -0.316 0.000 1.078 166 H CA 2.053 57.915 56.048 -0.310 0.000 1.323 166 H CB -0.074 29.540 29.762 -0.248 0.000 1.381 166 H HN 0.363 nan 8.280 nan 0.000 0.498 167 R N 0.257 120.432 120.500 -0.542 0.000 2.080 167 R HA 0.020 4.360 4.340 -0.001 0.000 0.222 167 R C 0.187 176.155 176.300 -0.554 0.000 1.107 167 R CA 0.754 56.413 56.100 -0.734 0.000 0.980 167 R CB -0.717 28.904 30.300 -1.132 0.000 0.879 167 R HN 0.396 nan 8.270 nan 0.000 0.439 168 D N 0.495 120.594 120.400 -0.502 0.000 2.339 168 D HA 0.171 4.811 4.640 -0.001 0.000 0.256 168 D C 0.870 177.064 176.300 -0.176 0.000 1.214 168 D CA 0.076 53.975 54.000 -0.168 0.000 0.877 168 D CB 1.341 42.165 40.800 0.039 0.000 1.111 168 D HN 0.142 nan 8.370 nan 0.000 0.478 169 A N 3.742 126.414 122.820 -0.248 0.000 1.978 169 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 169 A C 1.183 178.495 177.584 -0.453 0.000 1.170 169 A CA 1.114 52.908 52.037 -0.405 0.000 0.636 169 A CB -0.634 18.023 19.000 -0.571 0.000 0.810 169 A HN 0.742 nan 8.150 nan 0.000 0.448 170 Y N 0.165 120.457 120.300 -0.013 0.000 2.471 170 Y HA 0.292 4.842 4.550 -0.001 0.000 0.286 170 Y C 0.693 176.586 175.900 -0.011 0.000 1.188 170 Y CA -0.047 58.050 58.100 -0.006 0.000 1.286 170 Y CB -0.079 38.392 38.460 0.017 0.000 1.072 170 Y HN 0.092 nan 8.280 nan 0.000 0.517 171 S N -0.684 115.040 115.700 0.040 0.000 2.526 171 S HA 0.836 5.306 4.470 -0.001 0.000 0.293 171 S C 0.155 174.735 174.600 -0.033 0.000 1.092 171 S CA -0.274 57.941 58.200 0.024 0.000 0.980 171 S CB 1.943 65.168 63.200 0.040 0.000 1.048 171 S HN 0.472 nan 8.310 nan 0.000 0.483 172 G N 0.174 108.960 108.800 -0.023 0.000 2.343 172 G HA2 0.536 4.496 3.960 -0.001 0.000 0.289 172 G HA3 0.536 4.496 3.960 -0.001 0.000 0.289 172 G C -0.020 174.862 174.900 -0.030 0.000 1.295 172 G CA 0.263 45.337 45.100 -0.045 0.000 0.869 172 G HN 1.649 nan 8.290 nan 0.000 0.522 173 G N -0.969 107.810 108.800 -0.035 0.000 2.955 173 G HA2 0.430 4.390 3.960 -0.001 0.000 0.230 173 G HA3 0.430 4.390 3.960 -0.001 0.000 0.230 173 G C 0.298 175.201 174.900 0.005 0.000 1.587 173 G CA 0.942 46.031 45.100 -0.018 0.000 1.216 173 G HN 2.642 nan 8.290 nan 0.000 0.527 174 S N -0.546 115.168 115.700 0.024 0.000 2.540 174 S HA 0.738 5.207 4.470 -0.001 0.000 0.275 174 S C -0.639 173.992 174.600 0.051 0.000 1.123 174 S CA -0.174 58.057 58.200 0.052 0.000 0.907 174 S CB 2.361 65.605 63.200 0.073 0.000 1.081 174 S HN 1.414 nan 8.310 nan 0.000 0.476 175 V N 2.425 122.364 119.914 0.041 0.000 2.686 175 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 175 V C 0.048 176.145 176.094 0.005 0.000 1.057 175 V CA -0.620 61.679 62.300 -0.002 0.000 1.012 175 V CB 0.907 32.686 31.823 -0.073 0.000 1.006 175 V HN 0.974 nan 8.190 nan 0.000 0.477 176 N N 2.725 121.446 118.700 0.034 0.000 2.314 176 N HA 0.686 5.426 4.740 -0.001 0.000 0.294 176 N C -1.411 174.129 175.510 0.050 0.000 1.029 176 N CA -0.619 52.488 53.050 0.095 0.000 0.845 176 N CB 1.901 40.556 38.487 0.279 0.000 1.321 176 N HN 0.531 nan 8.380 nan 0.000 0.481 177 L N 2.555 123.702 121.223 -0.127 0.000 2.342 177 L HA 0.595 4.935 4.340 -0.001 0.000 0.271 177 L C -1.342 175.446 176.870 -0.136 0.000 1.008 177 L CA -0.746 54.038 54.840 -0.094 0.000 0.818 177 L CB 1.212 43.160 42.059 -0.184 0.000 1.296 177 L HN 0.531 nan 8.230 nan 0.000 0.427 178 Y N 0.035 120.334 120.300 -0.003 0.000 2.562 178 Y HA 0.414 4.963 4.550 -0.000 0.000 0.345 178 Y C -0.613 175.303 175.900 0.026 0.000 1.045 178 Y CA -0.775 57.378 58.100 0.087 0.000 1.028 178 Y CB 1.986 40.496 38.460 0.084 0.000 1.297 178 Y HN 0.465 nan 8.280 nan 0.000 0.463 179 H N 1.230 120.370 119.070 0.118 0.000 2.689 179 H HA 0.734 5.289 4.556 -0.001 0.000 0.346 179 H C -1.987 173.458 175.328 0.196 0.000 1.037 179 H CA -0.910 55.160 56.048 0.036 0.000 1.234 179 H CB 1.407 31.075 29.762 -0.157 0.000 1.572 179 H HN 0.499 nan 8.280 nan 0.000 0.524 180 V N 5.079 125.230 119.914 0.396 0.000 2.398 180 V HA 0.272 4.392 4.120 -0.001 0.000 0.286 180 V C 0.513 176.710 176.094 0.172 0.000 1.026 180 V CA -0.375 62.079 62.300 0.256 0.000 0.868 180 V CB 1.321 33.320 31.823 0.292 0.000 0.982 180 V HN 0.914 nan 8.190 nan 0.000 0.443 181 T N 0.116 114.652 114.554 -0.030 0.000 2.926 181 T HA 0.387 4.736 4.350 -0.001 0.000 0.289 181 T C 0.693 175.183 174.700 -0.351 0.000 1.054 181 T CA -0.554 61.442 62.100 -0.173 0.000 1.015 181 T CB 1.830 70.514 68.868 -0.306 0.000 1.167 181 T HN 0.660 nan 8.240 nan 0.000 0.526 182 E N -0.418 119.238 120.200 -0.908 0.000 2.510 182 E HA -0.134 4.215 4.350 -0.001 0.000 0.202 182 E C 0.308 176.804 176.600 -0.173 0.000 1.072 182 E CA 0.857 56.786 56.400 -0.786 0.000 0.883 182 E CB 0.008 29.181 29.700 -0.878 0.000 0.818 182 E HN 0.558 nan 8.360 nan 0.000 0.548 183 D N -0.750 119.571 120.400 -0.132 0.000 2.433 183 D HA 0.192 4.832 4.640 -0.001 0.000 0.211 183 D C 0.540 176.692 176.300 -0.247 0.000 1.114 183 D CA 0.732 54.726 54.000 -0.010 0.000 0.837 183 D CB 1.366 42.113 40.800 -0.089 0.000 0.984 183 D HN 0.257 nan 8.370 nan 0.000 0.505 184 G N 0.862 109.474 108.800 -0.313 0.000 2.353 184 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.424 184 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.424 184 G C -1.285 173.453 174.900 -0.269 0.000 1.320 184 G CA -0.731 44.004 45.100 -0.608 0.000 0.995 184 G HN 0.044 nan 8.290 nan 0.000 0.580 185 W N -0.684 120.506 121.300 -0.183 0.000 2.375 185 W HA 0.778 5.437 4.660 -0.001 0.000 0.336 185 W C -1.066 175.470 176.519 0.029 0.000 1.160 185 W CA -1.281 56.048 57.345 -0.026 0.000 1.266 185 W CB 0.672 30.186 29.460 0.090 0.000 1.195 185 W HN 0.383 nan 8.180 nan 0.000 0.599 186 I N 2.443 123.276 120.570 0.438 0.000 2.466 186 I HA 0.163 4.333 4.170 -0.001 0.000 0.289 186 I C -0.638 175.850 176.117 0.618 0.000 1.026 186 I CA -1.204 60.332 61.300 0.393 0.000 1.078 186 I CB 1.172 39.341 38.000 0.281 0.000 1.249 186 I HN 0.319 nan 8.210 nan 0.000 0.429 187 Y N 5.305 125.829 120.300 0.373 0.000 2.359 187 Y HA 0.226 4.775 4.550 -0.001 0.000 0.330 187 Y C 0.483 176.488 175.900 0.175 0.000 1.143 187 Y CA 0.100 58.206 58.100 0.009 0.000 1.318 187 Y CB 0.389 38.827 38.460 -0.037 0.000 1.234 187 Y HN 0.549 nan 8.280 nan 0.000 0.522 188 H N 4.799 123.480 119.070 -0.648 0.000 2.505 188 H HA 0.318 4.873 4.556 -0.000 0.000 0.260 188 H C 0.741 175.751 175.328 -0.529 0.000 1.168 188 H CA -0.065 55.736 56.048 -0.412 0.000 0.945 188 H CB -0.002 29.671 29.762 -0.148 0.000 1.800 188 H HN 1.011 nan 8.280 nan 0.000 0.586 189 G N 1.866 110.011 108.800 -1.092 0.000 2.828 189 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.463 189 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.463 189 G C -0.674 174.080 174.900 -0.242 0.000 1.394 189 G CA -0.553 44.192 45.100 -0.590 0.000 0.862 189 G HN 0.482 nan 8.290 nan 0.000 0.540 190 N N 0.333 119.118 118.700 0.142 0.000 2.483 190 N HA 0.354 5.094 4.740 -0.001 0.000 0.267 190 N C -0.693 175.007 175.510 0.317 0.000 0.998 190 N CA -0.417 52.793 53.050 0.266 0.000 0.918 190 N CB 0.623 39.247 38.487 0.227 0.000 1.215 190 N HN 0.674 nan 8.380 nan 0.000 0.500 191 H N 1.426 120.498 119.070 0.004 0.000 2.504 191 H HA 0.099 4.654 4.556 -0.000 0.000 0.322 191 H C -0.822 174.521 175.328 0.024 0.000 1.055 191 H CA -0.885 55.172 56.048 0.015 0.000 1.231 191 H CB 1.877 31.647 29.762 0.015 0.000 1.417 191 H HN 0.550 nan 8.280 nan 0.000 0.472 192 D N 3.067 123.547 120.400 0.133 0.000 2.401 192 D HA -0.053 4.587 4.640 -0.001 0.000 0.254 192 D C 0.975 177.320 176.300 0.076 0.000 1.192 192 D CA -0.059 53.991 54.000 0.084 0.000 0.885 192 D CB 1.267 42.104 40.800 0.063 0.000 1.147 192 D HN 0.235 nan 8.370 nan 0.000 0.478 193 V N 4.452 124.391 119.914 0.042 0.000 2.469 193 V HA -0.159 3.961 4.120 -0.001 0.000 0.251 193 V C 2.259 178.344 176.094 -0.015 0.000 1.064 193 V CA 2.207 64.513 62.300 0.010 0.000 1.066 193 V CB -0.826 30.980 31.823 -0.029 0.000 0.667 193 V HN 0.825 nan 8.190 nan 0.000 0.461 194 G N -0.175 108.621 108.800 -0.006 0.000 2.545 194 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 194 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 194 G C 1.414 176.362 174.900 0.080 0.000 1.218 194 G CA 1.057 46.157 45.100 -0.000 0.000 0.787 194 G HN 0.573 nan 8.290 nan 0.000 0.571 195 E N -0.112 120.168 120.200 0.134 0.000 2.077 195 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 195 E C 2.438 179.141 176.600 0.171 0.000 0.989 195 E CA 0.696 57.212 56.400 0.194 0.000 0.800 195 E CB -0.210 29.570 29.700 0.134 0.000 0.746 195 E HN 0.306 nan 8.360 nan 0.000 0.452 196 L N 0.675 121.971 121.223 0.121 0.000 2.079 196 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 196 L C 2.025 178.936 176.870 0.067 0.000 1.081 196 L CA 1.388 56.296 54.840 0.112 0.000 0.752 196 L CB -0.428 41.700 42.059 0.115 0.000 0.896 196 L HN 0.055 nan 8.230 nan 0.000 0.433 197 F N -0.542 119.305 119.950 -0.171 0.000 2.010 197 F HA -0.279 4.248 4.527 -0.001 0.000 0.296 197 F C 2.034 177.692 175.800 -0.237 0.000 1.146 197 F CA 2.130 59.904 58.000 -0.377 0.000 1.181 197 F CB -1.040 37.502 39.000 -0.763 0.000 0.965 197 F HN 0.123 nan 8.300 nan 0.000 0.480 198 W N 0.801 122.102 121.300 0.001 0.000 2.290 198 W HA -0.307 4.353 4.660 -0.000 0.000 0.311 198 W C 2.705 179.160 176.519 -0.106 0.000 1.238 198 W CA 1.613 58.919 57.345 -0.065 0.000 1.255 198 W CB -0.587 28.901 29.460 0.046 0.000 1.145 198 W HN 0.053 nan 8.180 nan 0.000 0.506 199 K N 0.363 120.859 120.400 0.161 0.000 1.991 199 K HA -0.217 4.103 4.320 -0.001 0.000 0.212 199 K C 1.770 178.395 176.600 0.041 0.000 1.049 199 K CA 2.162 58.508 56.287 0.098 0.000 0.932 199 K CB -0.612 31.949 32.500 0.102 0.000 0.717 199 K HN -0.038 nan 8.250 nan 0.000 0.441 200 V N 1.878 121.797 119.914 0.008 0.000 2.287 200 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 200 V C 2.465 178.546 176.094 -0.022 0.000 1.053 200 V CA 2.226 64.543 62.300 0.029 0.000 1.027 200 V CB -0.598 31.266 31.823 0.069 0.000 0.646 200 V HN 0.462 nan 8.190 nan 0.000 0.447 201 K N 0.236 120.534 120.400 -0.170 0.000 2.034 201 K HA -0.332 3.987 4.320 -0.001 0.000 0.214 201 K C 2.195 178.787 176.600 -0.012 0.000 1.051 201 K CA 2.474 58.686 56.287 -0.125 0.000 0.931 201 K CB -0.236 32.081 32.500 -0.305 0.000 0.715 201 K HN 0.458 nan 8.250 nan 0.000 0.446 202 E N 0.773 120.982 120.200 0.015 0.000 2.077 202 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 202 E C 1.137 177.749 176.600 0.019 0.000 0.989 202 E CA 1.878 58.299 56.400 0.035 0.000 0.800 202 E CB 0.099 29.830 29.700 0.052 0.000 0.746 202 E HN 0.471 nan 8.360 nan 0.000 0.452 203 E N -0.753 119.456 120.200 0.016 0.000 2.479 203 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 203 E C 1.153 177.753 176.600 -0.001 0.000 1.049 203 E CA 0.191 56.593 56.400 0.003 0.000 0.870 203 E CB 0.385 30.083 29.700 -0.004 0.000 0.944 203 E HN 0.275 nan 8.360 nan 0.000 0.492 204 E N -0.949 119.257 120.200 0.011 0.000 2.536 204 E HA 0.070 4.419 4.350 -0.001 0.000 0.220 204 E C 1.136 177.735 176.600 -0.001 0.000 0.876 204 E CA 0.558 56.965 56.400 0.012 0.000 1.190 204 E CB 0.714 30.441 29.700 0.045 0.000 1.191 204 E HN 0.233 nan 8.360 nan 0.000 0.557 205 G N 1.427 110.229 108.800 0.003 0.000 2.396 205 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.242 205 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.242 205 G C 0.563 175.460 174.900 -0.005 0.000 1.069 205 G CA 0.631 45.733 45.100 0.003 0.000 0.633 205 G HN 0.512 nan 8.290 nan 0.000 0.517 206 S N -0.089 115.585 115.700 -0.043 0.000 2.580 206 S HA 0.433 4.902 4.470 -0.001 0.000 0.261 206 S C 0.594 175.166 174.600 -0.046 0.000 1.366 206 S CA 0.778 58.898 58.200 -0.134 0.000 0.996 206 S CB 0.275 63.304 63.200 -0.285 0.000 0.902 206 S HN 1.526 nan 8.310 nan 0.000 0.566 207 F N -0.383 119.546 119.950 -0.036 0.000 2.975 207 F HA -0.154 4.372 4.527 -0.000 0.000 0.319 207 F C 0.942 176.752 175.800 0.017 0.000 0.976 207 F CA 0.340 58.329 58.000 -0.018 0.000 1.072 207 F CB -2.604 36.290 39.000 -0.177 0.000 1.165 207 F HN 0.729 nan 8.300 nan 0.000 0.758 208 N N 0.844 119.637 118.700 0.156 0.000 2.109 208 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 208 N C 1.450 177.053 175.510 0.155 0.000 1.034 208 N CA 1.485 54.612 53.050 0.127 0.000 0.846 208 N CB -0.242 38.290 38.487 0.075 0.000 1.010 208 N HN 0.407 nan 8.380 nan 0.000 0.425 209 N N -0.225 118.572 118.700 0.161 0.000 2.760 209 N HA -0.068 4.672 4.740 -0.001 0.000 0.200 209 N C -1.251 174.368 175.510 0.182 0.000 1.306 209 N CA 0.174 53.317 53.050 0.154 0.000 0.957 209 N CB 0.022 38.596 38.487 0.145 0.000 1.041 209 N HN -0.031 nan 8.380 nan 0.000 0.448 210 V N 1.967 122.011 119.914 0.217 0.000 2.378 210 V HA 0.307 4.427 4.120 -0.001 0.000 0.288 210 V C -0.324 175.909 176.094 0.232 0.000 1.016 210 V CA -1.064 61.370 62.300 0.222 0.000 0.840 210 V CB 0.995 32.976 31.823 0.264 0.000 0.994 210 V HN 0.004 nan 8.190 nan 0.000 0.431 211 I N 3.978 124.670 120.570 0.202 0.000 2.416 211 I HA 0.835 5.005 4.170 -0.001 0.000 0.288 211 I C 0.866 177.145 176.117 0.269 0.000 1.051 211 I CA 0.380 61.792 61.300 0.188 0.000 1.375 211 I CB 0.343 38.419 38.000 0.126 0.000 1.407 211 I HN 0.715 nan 8.210 nan 0.000 0.516 212 G N 0.000 108.945 108.800 0.242 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 212 G CA 0.000 45.196 45.100 0.159 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925