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 3ga5_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRIGVTIYKY DDNFMSVVRK AIEKDGKSAP DVQLLMNDSQ NDQSKQNDQI DATA SEQUENCE DVLLAKGVKA LAINLVDPAA AGTVIEKARG QNVPVVFFNK EPSRKALDSY DATA SEQUENCE DKAYYVGTDS KESGVIQGDL IAKHWQANQG WDLNKDGKIQ YVLLKGEPGH DATA SEQUENCE PDAEARTTYV VKELNDKGIQ TEQLALDTAM WDTAQAKDKM DAWLSGPNAN DATA SEQUENCE KIEVVIANND AMAMGAVEAL KAHNKSSIPV FGVDALPEAL ALVKSGAMAG DATA SEQUENCE TVLNDANNQA KATFDLAKNL AEGKGAADGT SWKIENKIVR VPYVGVDKDN DATA SEQUENCE LSEFT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.687 174.700 -0.022 0.000 1.109 3 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 3 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 4 R N 2.570 123.058 120.500 -0.021 0.000 2.254 4 R HA 0.676 5.018 4.340 0.004 0.000 0.318 4 R C -0.354 175.928 176.300 -0.031 0.000 1.031 4 R CA -0.468 55.623 56.100 -0.015 0.000 0.905 4 R CB 1.041 31.337 30.300 -0.006 0.000 1.050 4 R HN 0.511 nan 8.270 nan 0.000 0.456 5 I N 1.601 122.152 120.570 -0.031 0.000 2.436 5 I HA 0.297 4.470 4.170 0.004 0.000 0.289 5 I C 0.578 176.685 176.117 -0.016 0.000 1.010 5 I CA -0.777 60.492 61.300 -0.050 0.000 1.098 5 I CB 2.193 40.129 38.000 -0.106 0.000 1.266 5 I HN 0.644 nan 8.210 nan 0.000 0.434 6 G N 5.428 114.222 108.800 -0.010 0.000 2.372 6 G HA2 0.557 4.520 3.960 0.004 0.000 0.283 6 G HA3 0.557 4.520 3.960 0.004 0.000 0.283 6 G C -0.734 174.188 174.900 0.036 0.000 1.177 6 G CA -0.216 44.896 45.100 0.019 0.000 0.842 6 G HN 0.350 nan 8.290 nan 0.000 0.503 7 V N 1.752 121.712 119.914 0.076 0.000 2.577 7 V HA 0.609 4.731 4.120 0.004 0.000 0.303 7 V C 0.180 176.379 176.094 0.175 0.000 1.042 7 V CA -0.750 61.629 62.300 0.132 0.000 0.872 7 V CB 1.928 33.825 31.823 0.123 0.000 0.998 7 V HN 1.072 nan 8.190 nan 0.000 0.423 8 T N 3.192 117.874 114.554 0.213 0.000 2.823 8 T HA 0.776 5.128 4.350 0.004 0.000 0.279 8 T C -0.780 174.054 174.700 0.223 0.000 0.998 8 T CA -0.676 61.542 62.100 0.197 0.000 0.994 8 T CB 1.582 70.539 68.868 0.148 0.000 0.960 8 T HN 0.291 nan 8.240 nan 0.000 0.448 9 I N 4.468 125.180 120.570 0.237 0.000 2.406 9 I HA 0.212 4.384 4.170 0.004 0.000 0.290 9 I C 1.057 177.284 176.117 0.184 0.000 0.999 9 I CA -1.165 60.250 61.300 0.191 0.000 1.124 9 I CB 1.385 39.486 38.000 0.168 0.000 1.289 9 I HN 0.957 nan 8.210 nan 0.000 0.441 10 Y N 6.708 127.047 120.300 0.065 0.000 2.165 10 Y HA -0.112 4.441 4.550 0.004 0.000 0.286 10 Y C 0.363 176.336 175.900 0.120 0.000 1.155 10 Y CA 0.993 59.141 58.100 0.080 0.000 1.164 10 Y CB -0.025 38.472 38.460 0.062 0.000 0.978 10 Y HN 0.586 nan 8.280 nan 0.000 0.513 11 K N -2.634 117.418 120.400 -0.581 0.000 2.570 11 K HA 0.159 4.482 4.320 0.004 0.000 0.256 11 K C -1.131 175.373 176.600 -0.161 0.000 0.939 11 K CA -0.799 55.283 56.287 -0.342 0.000 0.833 11 K CB 0.128 32.361 32.500 -0.446 0.000 1.318 11 K HN -0.088 nan 8.250 nan 0.000 0.433 12 Y N 1.818 122.010 120.300 -0.181 0.000 2.421 12 Y HA -0.137 4.415 4.550 0.004 0.000 0.292 12 Y C 1.084 176.922 175.900 -0.103 0.000 1.136 12 Y CA 1.777 59.809 58.100 -0.113 0.000 1.255 12 Y CB -0.162 38.261 38.460 -0.061 0.000 0.991 12 Y HN 0.787 nan 8.280 nan 0.000 0.552 13 D N -1.319 119.100 120.400 0.033 0.000 2.319 13 D HA -0.049 4.593 4.640 0.004 0.000 0.230 13 D C -0.011 176.283 176.300 -0.010 0.000 1.094 13 D CA 0.041 54.048 54.000 0.013 0.000 0.856 13 D CB -0.583 40.231 40.800 0.025 0.000 0.915 13 D HN 0.180 nan 8.370 nan 0.000 0.517 14 D N 0.586 120.942 120.400 -0.072 0.000 2.317 14 D HA 0.022 4.664 4.640 0.004 0.000 0.252 14 D C 0.471 176.787 176.300 0.026 0.000 1.174 14 D CA -0.240 53.758 54.000 -0.003 0.000 0.866 14 D CB 0.808 41.588 40.800 -0.033 0.000 1.127 14 D HN -0.179 nan 8.370 nan 0.000 0.467 15 N N 3.037 121.782 118.700 0.075 0.000 2.018 15 N HA -0.202 4.540 4.740 0.004 0.000 0.196 15 N C 1.324 176.880 175.510 0.077 0.000 1.043 15 N CA 1.205 54.297 53.050 0.071 0.000 0.856 15 N CB -0.366 38.182 38.487 0.100 0.000 1.042 15 N HN 0.499 nan 8.380 nan 0.000 0.423 16 F N 0.906 120.844 119.950 -0.020 0.000 2.134 16 F HA -0.015 4.514 4.527 0.004 0.000 0.299 16 F C 2.029 177.816 175.800 -0.022 0.000 1.097 16 F CA 1.171 59.155 58.000 -0.027 0.000 1.264 16 F CB -0.115 38.850 39.000 -0.058 0.000 1.001 16 F HN -0.034 nan 8.300 nan 0.000 0.479 17 M N 0.282 119.854 119.600 -0.046 0.000 2.460 17 M HA -0.109 4.374 4.480 0.004 0.000 0.263 17 M C 2.470 178.650 176.300 -0.199 0.000 1.071 17 M CA 1.423 56.646 55.300 -0.127 0.000 1.096 17 M CB -1.485 31.137 32.600 0.036 0.000 1.408 17 M HN 0.410 nan 8.290 nan 0.000 0.463 18 S N -0.255 115.336 115.700 -0.182 0.000 2.387 18 S HA -0.057 4.415 4.470 0.004 0.000 0.226 18 S C 1.894 176.368 174.600 -0.209 0.000 1.026 18 S CA 1.037 59.116 58.200 -0.202 0.000 0.972 18 S CB -0.855 62.264 63.200 -0.136 0.000 0.814 18 S HN 0.260 nan 8.310 nan 0.000 0.477 19 V N 1.893 121.661 119.914 -0.243 0.000 2.295 19 V HA -0.128 3.994 4.120 0.004 0.000 0.246 19 V C 2.707 178.624 176.094 -0.295 0.000 1.049 19 V CA 1.678 63.823 62.300 -0.259 0.000 1.024 19 V CB -0.961 30.685 31.823 -0.295 0.000 0.648 19 V HN 0.459 nan 8.190 nan 0.000 0.447 20 V N 0.248 119.913 119.914 -0.415 0.000 2.295 20 V HA -0.291 3.831 4.120 0.004 0.000 0.246 20 V C 2.600 178.604 176.094 -0.150 0.000 1.049 20 V CA 2.519 64.652 62.300 -0.279 0.000 1.024 20 V CB -0.830 30.857 31.823 -0.226 0.000 0.648 20 V HN 0.530 nan 8.190 nan 0.000 0.447 21 R N 0.390 120.800 120.500 -0.150 0.000 2.083 21 R HA -0.220 4.122 4.340 0.004 0.000 0.237 21 R C 2.389 178.602 176.300 -0.144 0.000 1.137 21 R CA 2.018 58.034 56.100 -0.142 0.000 0.951 21 R CB -0.241 29.891 30.300 -0.280 0.000 0.851 21 R HN 0.445 nan 8.270 nan 0.000 0.434 22 K N -0.271 120.035 120.400 -0.156 0.000 2.097 22 K HA -0.077 4.246 4.320 0.004 0.000 0.206 22 K C 2.041 178.571 176.600 -0.116 0.000 1.049 22 K CA 1.317 57.529 56.287 -0.124 0.000 0.933 22 K CB -0.072 32.361 32.500 -0.111 0.000 0.717 22 K HN 0.282 nan 8.250 nan 0.000 0.442 23 A N 1.156 123.900 122.820 -0.126 0.000 1.929 23 A HA -0.086 4.236 4.320 0.004 0.000 0.216 23 A C 2.039 179.534 177.584 -0.149 0.000 1.176 23 A CA 1.008 52.970 52.037 -0.124 0.000 0.628 23 A CB -0.430 18.503 19.000 -0.113 0.000 0.816 23 A HN 0.148 nan 8.150 nan 0.000 0.444 24 I N -0.367 120.120 120.570 -0.138 0.000 2.226 24 I HA -0.246 3.926 4.170 0.004 0.000 0.245 24 I C 2.432 178.461 176.117 -0.147 0.000 1.100 24 I CA 1.530 62.749 61.300 -0.135 0.000 1.374 24 I CB -0.471 37.466 38.000 -0.104 0.000 1.057 24 I HN 0.436 nan 8.210 nan 0.000 0.413 25 E N 0.736 120.872 120.200 -0.107 0.000 2.153 25 E HA -0.260 4.093 4.350 0.004 0.000 0.194 25 E C 2.117 178.641 176.600 -0.128 0.000 0.988 25 E CA 0.904 57.253 56.400 -0.084 0.000 0.811 25 E CB -0.057 29.610 29.700 -0.054 0.000 0.746 25 E HN 0.363 nan 8.360 nan 0.000 0.466 26 K N 0.973 121.283 120.400 -0.150 0.000 2.063 26 K HA -0.211 4.111 4.320 0.004 0.000 0.208 26 K C 1.568 178.018 176.600 -0.249 0.000 1.048 26 K CA 1.734 57.925 56.287 -0.160 0.000 0.928 26 K CB 0.075 32.492 32.500 -0.138 0.000 0.713 26 K HN -0.032 nan 8.250 nan 0.000 0.442 27 D N -0.411 119.743 120.400 -0.411 0.000 2.117 27 D HA -0.110 4.532 4.640 0.004 0.000 0.197 27 D C 1.776 177.604 176.300 -0.786 0.000 0.987 27 D CA 1.393 54.931 54.000 -0.770 0.000 0.829 27 D CB -0.463 39.531 40.800 -1.343 0.000 0.961 27 D HN 0.468 nan 8.370 nan 0.000 0.460 28 G N 0.601 109.105 108.800 -0.493 0.000 2.418 28 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 28 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 28 G C 1.603 176.475 174.900 -0.046 0.000 1.158 28 G CA 0.579 45.643 45.100 -0.061 0.000 0.771 28 G HN 0.264 nan 8.290 nan 0.000 0.545 29 K N 0.477 120.824 120.400 -0.088 0.000 2.147 29 K HA 0.003 4.325 4.320 0.004 0.000 0.205 29 K C 2.517 179.083 176.600 -0.056 0.000 1.049 29 K CA 1.197 57.450 56.287 -0.056 0.000 0.936 29 K CB -0.010 32.454 32.500 -0.059 0.000 0.722 29 K HN 0.214 nan 8.250 nan 0.000 0.446 30 S N 0.060 115.703 115.700 -0.096 0.000 2.558 30 S HA 0.126 4.599 4.470 0.004 0.000 0.217 30 S C 0.315 174.893 174.600 -0.037 0.000 0.975 30 S CA -0.127 58.028 58.200 -0.075 0.000 0.912 30 S CB 0.584 63.719 63.200 -0.108 0.000 0.776 30 S HN 0.268 nan 8.310 nan 0.000 0.526 31 A N 2.810 125.626 122.820 -0.007 0.000 2.322 31 A HA 0.535 4.857 4.320 0.004 0.000 0.327 31 A C -1.525 176.093 177.584 0.057 0.000 1.394 31 A CA -1.615 50.460 52.037 0.064 0.000 0.921 31 A CB 0.699 19.819 19.000 0.199 0.000 1.153 31 A HN 0.081 nan 8.150 nan 0.000 0.523 32 P HA -0.146 nan 4.420 nan 0.000 0.222 32 P C 0.355 177.672 177.300 0.029 0.000 1.147 32 P CA 1.228 64.343 63.100 0.024 0.000 0.790 32 P CB 0.153 31.861 31.700 0.014 0.000 0.780 33 D N -0.602 119.820 120.400 0.036 0.000 2.328 33 D HA 0.046 4.688 4.640 0.004 0.000 0.226 33 D C 0.215 176.532 176.300 0.029 0.000 1.066 33 D CA -0.165 53.851 54.000 0.026 0.000 0.861 33 D CB -0.137 40.674 40.800 0.018 0.000 0.912 33 D HN 0.032 nan 8.370 nan 0.000 0.521 34 V N 0.546 120.493 119.914 0.056 0.000 2.588 34 V HA 0.293 4.415 4.120 0.004 0.000 0.304 34 V C -0.825 175.308 176.094 0.065 0.000 1.042 34 V CA -0.871 61.466 62.300 0.062 0.000 0.877 34 V CB 2.035 33.940 31.823 0.137 0.000 0.996 34 V HN -0.054 nan 8.190 nan 0.000 0.425 35 Q N 3.870 123.695 119.800 0.041 0.000 2.341 35 Q HA 0.587 4.930 4.340 0.004 0.000 0.268 35 Q C -1.330 174.697 176.000 0.045 0.000 1.013 35 Q CA -0.236 55.593 55.803 0.042 0.000 0.798 35 Q CB 1.579 30.332 28.738 0.026 0.000 1.253 35 Q HN 0.725 nan 8.270 nan 0.000 0.457 36 L N 5.040 126.302 121.223 0.065 0.000 2.290 36 L HA 0.352 4.694 4.340 0.004 0.000 0.284 36 L C -0.383 176.518 176.870 0.052 0.000 1.078 36 L CA -0.481 54.397 54.840 0.064 0.000 0.815 36 L CB 0.498 42.611 42.059 0.091 0.000 1.162 36 L HN 0.530 nan 8.230 nan 0.000 0.435 37 L N 5.018 126.268 121.223 0.044 0.000 2.270 37 L HA 0.357 4.699 4.340 0.004 0.000 0.286 37 L C -0.077 176.833 176.870 0.067 0.000 1.059 37 L CA -0.262 54.605 54.840 0.046 0.000 0.839 37 L CB 0.759 42.837 42.059 0.032 0.000 1.221 37 L HN 0.549 nan 8.230 nan 0.000 0.431 38 M N 3.440 123.091 119.600 0.086 0.000 2.233 38 M HA 0.333 4.815 4.480 0.004 0.000 0.355 38 M C -0.292 176.087 176.300 0.132 0.000 1.191 38 M CA -0.001 55.382 55.300 0.137 0.000 1.101 38 M CB 1.211 33.921 32.600 0.182 0.000 1.592 38 M HN 0.467 nan 8.290 nan 0.000 0.461 39 N N 1.551 120.351 118.700 0.167 0.000 2.296 39 N HA 0.213 4.955 4.740 0.004 0.000 0.294 39 N C -1.546 174.047 175.510 0.139 0.000 1.033 39 N CA -0.555 52.552 53.050 0.095 0.000 0.839 39 N CB 2.307 40.841 38.487 0.079 0.000 1.395 39 N HN 0.515 nan 8.380 nan 0.000 0.479 40 D N 0.649 120.951 120.400 -0.162 0.000 2.347 40 D HA 0.189 4.831 4.640 0.004 0.000 0.235 40 D C 0.346 176.604 176.300 -0.070 0.000 1.149 40 D CA -0.004 53.846 54.000 -0.251 0.000 0.850 40 D CB 0.846 41.149 40.800 -0.829 0.000 1.061 40 D HN 0.241 nan 8.370 nan 0.000 0.487 41 S N 2.620 118.345 115.700 0.042 0.000 2.603 41 S HA -0.064 4.408 4.470 0.004 0.000 0.220 41 S C 0.606 175.227 174.600 0.035 0.000 0.967 41 S CA 0.011 58.243 58.200 0.052 0.000 0.920 41 S CB -0.199 63.067 63.200 0.110 0.000 0.773 41 S HN 0.677 nan 8.310 nan 0.000 0.529 42 Q N 0.798 120.598 119.800 0.000 0.000 2.481 42 Q HA -0.240 4.103 4.340 0.004 0.000 0.272 42 Q C -0.048 175.975 176.000 0.039 0.000 1.157 42 Q CA 0.412 56.212 55.803 -0.004 0.000 0.935 42 Q CB -1.890 26.837 28.738 -0.017 0.000 1.338 42 Q HN 0.481 nan 8.270 nan 0.000 0.494 43 N N 0.204 118.953 118.700 0.081 0.000 2.747 43 N HA -0.163 4.580 4.740 0.004 0.000 0.249 43 N C -1.672 173.929 175.510 0.152 0.000 1.107 43 N CA 1.668 54.825 53.050 0.178 0.000 0.707 43 N CB -0.301 38.280 38.487 0.157 0.000 1.054 43 N HN 0.576 nan 8.380 nan 0.000 0.555 44 D N -0.285 120.188 120.400 0.122 0.000 2.479 44 D HA 0.241 4.884 4.640 0.004 0.000 0.246 44 D C 0.830 177.181 176.300 0.085 0.000 1.336 44 D CA -0.388 53.665 54.000 0.088 0.000 0.967 44 D CB 1.233 42.068 40.800 0.058 0.000 1.275 44 D HN 0.132 nan 8.370 nan 0.000 0.577 45 Q N 1.792 121.641 119.800 0.082 0.000 2.181 45 Q HA -0.090 4.253 4.340 0.004 0.000 0.205 45 Q C 1.356 177.391 176.000 0.057 0.000 0.980 45 Q CA 1.637 57.484 55.803 0.074 0.000 0.862 45 Q CB 0.014 28.787 28.738 0.059 0.000 0.905 45 Q HN 0.372 nan 8.270 nan 0.000 0.429 46 S N -0.159 115.569 115.700 0.046 0.000 2.370 46 S HA -0.153 4.320 4.470 0.004 0.000 0.226 46 S C 1.598 176.219 174.600 0.035 0.000 1.033 46 S CA 1.465 59.686 58.200 0.036 0.000 1.011 46 S CB -0.109 63.108 63.200 0.028 0.000 0.852 46 S HN 0.431 nan 8.310 nan 0.000 0.457 47 K N 0.732 121.154 120.400 0.038 0.000 2.057 47 K HA -0.134 4.188 4.320 0.004 0.000 0.206 47 K C 2.416 179.040 176.600 0.040 0.000 1.050 47 K CA 1.176 57.482 56.287 0.033 0.000 0.935 47 K CB -0.201 32.316 32.500 0.028 0.000 0.715 47 K HN 0.408 nan 8.250 nan 0.000 0.439 48 Q N 1.030 120.864 119.800 0.057 0.000 2.119 48 Q HA -0.158 4.185 4.340 0.004 0.000 0.201 48 Q C 1.607 177.643 176.000 0.060 0.000 0.972 48 Q CA 1.325 57.169 55.803 0.068 0.000 0.847 48 Q CB 0.103 28.898 28.738 0.094 0.000 0.903 48 Q HN 0.244 nan 8.270 nan 0.000 0.433 49 N N 1.078 119.810 118.700 0.054 0.000 2.104 49 N HA -0.150 4.592 4.740 0.004 0.000 0.190 49 N C 1.178 176.709 175.510 0.035 0.000 1.024 49 N CA 1.570 54.648 53.050 0.046 0.000 0.853 49 N CB -0.356 38.154 38.487 0.038 0.000 1.008 49 N HN 0.325 nan 8.380 nan 0.000 0.424 50 D N 0.906 121.324 120.400 0.030 0.000 2.144 50 D HA -0.084 4.558 4.640 0.004 0.000 0.200 50 D C 1.956 178.270 176.300 0.023 0.000 0.978 50 D CA 0.730 54.743 54.000 0.022 0.000 0.833 50 D CB -0.237 40.574 40.800 0.018 0.000 0.961 50 D HN 0.387 nan 8.370 nan 0.000 0.470 51 Q N 0.026 119.842 119.800 0.028 0.000 2.096 51 Q HA -0.097 4.246 4.340 0.004 0.000 0.204 51 Q C 2.387 178.406 176.000 0.032 0.000 0.982 51 Q CA 0.802 56.622 55.803 0.029 0.000 0.850 51 Q CB -0.038 28.722 28.738 0.037 0.000 0.901 51 Q HN 0.351 nan 8.270 nan 0.000 0.422 52 I N 0.967 121.560 120.570 0.037 0.000 2.286 52 I HA -0.269 3.904 4.170 0.004 0.000 0.248 52 I C 1.568 177.699 176.117 0.024 0.000 1.115 52 I CA 0.941 62.262 61.300 0.034 0.000 1.392 52 I CB -0.226 37.800 38.000 0.043 0.000 1.065 52 I HN 0.151 nan 8.210 nan 0.000 0.418 53 D N 0.479 120.892 120.400 0.021 0.000 2.117 53 D HA -0.137 4.505 4.640 0.004 0.000 0.197 53 D C 2.389 178.697 176.300 0.013 0.000 0.987 53 D CA 1.150 55.159 54.000 0.015 0.000 0.829 53 D CB -0.330 40.478 40.800 0.013 0.000 0.961 53 D HN 0.145 nan 8.370 nan 0.000 0.460 54 V N 1.163 121.086 119.914 0.014 0.000 2.343 54 V HA -0.211 3.912 4.120 0.004 0.000 0.247 54 V C 2.657 178.759 176.094 0.013 0.000 1.051 54 V CA 1.096 63.403 62.300 0.012 0.000 1.036 54 V CB -0.434 31.396 31.823 0.012 0.000 0.654 54 V HN 0.185 nan 8.190 nan 0.000 0.451 55 L N -0.889 120.344 121.223 0.017 0.000 2.017 55 L HA -0.205 4.137 4.340 0.004 0.000 0.208 55 L C 2.414 179.290 176.870 0.011 0.000 1.073 55 L CA 1.556 56.405 54.840 0.016 0.000 0.745 55 L CB -0.548 41.524 42.059 0.021 0.000 0.894 55 L HN 0.294 nan 8.230 nan 0.000 0.432 56 L N -0.416 120.813 121.223 0.011 0.000 2.046 56 L HA -0.209 4.133 4.340 0.004 0.000 0.208 56 L C 2.835 179.710 176.870 0.008 0.000 1.077 56 L CA 1.245 56.090 54.840 0.009 0.000 0.747 56 L CB -0.706 41.359 42.059 0.010 0.000 0.896 56 L HN 0.251 nan 8.230 nan 0.000 0.432 57 A N -0.360 122.465 122.820 0.008 0.000 2.019 57 A HA -0.174 4.148 4.320 0.004 0.000 0.219 57 A C 2.133 179.721 177.584 0.006 0.000 1.164 57 A CA 1.293 53.334 52.037 0.007 0.000 0.644 57 A CB -0.306 18.698 19.000 0.007 0.000 0.805 57 A HN 0.318 nan 8.150 nan 0.000 0.449 58 K N -1.116 119.288 120.400 0.007 0.000 2.525 58 K HA 0.155 4.478 4.320 0.004 0.000 0.192 58 K C 0.890 177.492 176.600 0.004 0.000 1.029 58 K CA 0.486 56.776 56.287 0.006 0.000 1.029 58 K CB -0.179 32.326 32.500 0.008 0.000 0.814 58 K HN 0.673 nan 8.250 nan 0.000 0.503 59 G N 1.924 110.726 108.800 0.004 0.000 2.142 59 G HA2 -0.244 3.718 3.960 0.004 0.000 0.225 59 G HA3 -0.244 3.718 3.960 0.004 0.000 0.225 59 G C 0.246 175.145 174.900 -0.002 0.000 1.015 59 G CA 0.171 45.272 45.100 0.001 0.000 0.716 59 G HN 0.224 nan 8.290 nan 0.000 0.508 60 V N -2.412 117.500 119.914 -0.003 0.000 2.999 60 V HA 0.519 4.641 4.120 0.004 0.000 0.307 60 V C 1.302 177.387 176.094 -0.015 0.000 1.084 60 V CA 0.956 63.250 62.300 -0.010 0.000 1.155 60 V CB 1.128 32.945 31.823 -0.010 0.000 0.975 60 V HN 0.263 nan 8.190 nan 0.000 0.490 61 K N 2.304 122.687 120.400 -0.029 0.000 2.354 61 K HA 0.611 4.934 4.320 0.004 0.000 0.194 61 K C 0.381 176.953 176.600 -0.048 0.000 1.038 61 K CA 0.755 57.021 56.287 -0.034 0.000 1.052 61 K CB 0.941 33.416 32.500 -0.042 0.000 0.861 61 K HN 1.007 nan 8.250 nan 0.000 0.535 62 A N 0.700 123.483 122.820 -0.060 0.000 2.606 62 A HA 0.659 4.981 4.320 0.004 0.000 0.293 62 A C -1.746 175.799 177.584 -0.065 0.000 1.082 62 A CA -0.747 51.245 52.037 -0.075 0.000 0.685 62 A CB 1.148 20.070 19.000 -0.129 0.000 1.284 62 A HN 0.057 nan 8.150 nan 0.000 0.408 63 L N 0.570 121.753 121.223 -0.068 0.000 2.362 63 L HA 0.782 5.124 4.340 0.004 0.000 0.271 63 L C 0.141 176.959 176.870 -0.087 0.000 1.002 63 L CA -0.681 54.122 54.840 -0.062 0.000 0.818 63 L CB 2.191 44.215 42.059 -0.059 0.000 1.298 63 L HN 0.903 nan 8.230 nan 0.000 0.420 64 A N 4.678 127.479 122.820 -0.031 0.000 2.311 64 A HA 0.764 5.086 4.320 0.004 0.000 0.306 64 A C -0.918 176.835 177.584 0.282 0.000 1.189 64 A CA -0.386 51.673 52.037 0.036 0.000 0.791 64 A CB 0.663 19.595 19.000 -0.113 0.000 1.172 64 A HN 0.450 nan 8.150 nan 0.000 0.481 65 I N 2.867 123.604 120.570 0.278 0.000 2.418 65 I HA 0.261 4.433 4.170 0.004 0.000 0.287 65 I C -0.106 176.079 176.117 0.114 0.000 1.008 65 I CA -0.336 61.077 61.300 0.187 0.000 1.104 65 I CB 1.564 39.562 38.000 -0.004 0.000 1.264 65 I HN 0.810 nan 8.210 nan 0.000 0.438 66 N N 7.856 126.473 118.700 -0.138 0.000 2.558 66 N HA 0.304 5.047 4.740 0.004 0.000 0.233 66 N C -0.625 174.876 175.510 -0.015 0.000 1.038 66 N CA -0.496 52.311 53.050 -0.405 0.000 0.934 66 N CB 0.819 38.927 38.487 -0.632 0.000 1.175 66 N HN 0.502 nan 8.380 nan 0.000 0.512 67 L N 2.911 124.166 121.223 0.053 0.000 2.483 67 L HA -0.008 4.335 4.340 0.004 0.000 0.276 67 L C 1.862 178.758 176.870 0.044 0.000 1.213 67 L CA -0.417 54.473 54.840 0.083 0.000 0.843 67 L CB 1.093 43.177 42.059 0.042 0.000 1.107 67 L HN 0.349 nan 8.230 nan 0.000 0.487 68 V N 0.103 120.078 119.914 0.101 0.000 2.283 68 V HA -0.118 4.004 4.120 0.004 0.000 0.243 68 V C 0.622 176.717 176.094 0.001 0.000 1.039 68 V CA 1.490 63.858 62.300 0.112 0.000 1.016 68 V CB -0.268 31.659 31.823 0.174 0.000 0.650 68 V HN 0.806 nan 8.190 nan 0.000 0.449 69 D N -0.750 119.655 120.400 0.008 0.000 2.381 69 D HA 0.261 4.904 4.640 0.004 0.000 0.235 69 D C -2.004 174.256 176.300 -0.066 0.000 1.068 69 D CA -2.336 51.650 54.000 -0.024 0.000 0.832 69 D CB 2.109 42.908 40.800 -0.002 0.000 1.101 69 D HN 0.010 nan 8.370 nan 0.000 0.515 70 P HA -0.099 nan 4.420 nan 0.000 0.219 70 P C 0.985 178.190 177.300 -0.159 0.000 1.146 70 P CA 1.019 64.013 63.100 -0.177 0.000 0.808 70 P CB 0.261 31.831 31.700 -0.217 0.000 0.779 71 A N 0.164 122.921 122.820 -0.106 0.000 2.024 71 A HA -0.075 4.247 4.320 0.004 0.000 0.220 71 A C 2.131 179.667 177.584 -0.080 0.000 1.164 71 A CA 1.764 53.749 52.037 -0.088 0.000 0.643 71 A CB -1.399 17.567 19.000 -0.056 0.000 0.806 71 A HN 0.229 nan 8.150 nan 0.000 0.451 72 A N -0.713 122.069 122.820 -0.063 0.000 2.259 72 A HA 0.499 4.822 4.320 0.004 0.000 0.208 72 A C 2.069 179.632 177.584 -0.034 0.000 1.201 72 A CA 1.087 53.107 52.037 -0.029 0.000 0.824 72 A CB -0.719 18.287 19.000 0.010 0.000 0.838 72 A HN 0.861 nan 8.150 nan 0.000 0.485 73 A N 0.181 122.915 122.820 -0.143 0.000 1.892 73 A HA -0.009 4.313 4.320 0.004 0.000 0.218 73 A C 2.370 179.905 177.584 -0.082 0.000 1.188 73 A CA 2.077 53.943 52.037 -0.284 0.000 0.631 73 A CB -1.347 17.297 19.000 -0.594 0.000 0.822 73 A HN 0.739 nan 8.150 nan 0.000 0.447 74 G N -1.234 107.520 108.800 -0.077 0.000 2.459 74 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 74 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 74 G C 1.598 176.500 174.900 0.003 0.000 1.183 74 G CA 1.757 46.840 45.100 -0.029 0.000 0.776 74 G HN 0.440 nan 8.290 nan 0.000 0.552 75 T N 0.783 115.340 114.554 0.006 0.000 2.699 75 T HA -0.149 4.203 4.350 0.004 0.000 0.268 75 T C 2.524 177.248 174.700 0.041 0.000 1.036 75 T CA 1.413 63.522 62.100 0.016 0.000 1.147 75 T CB -0.335 68.543 68.868 0.018 0.000 0.862 75 T HN 0.069 nan 8.240 nan 0.000 0.446 76 V N 1.079 121.052 119.914 0.098 0.000 2.358 76 V HA -0.112 4.010 4.120 0.004 0.000 0.246 76 V C 2.380 178.548 176.094 0.124 0.000 1.047 76 V CA 1.385 63.774 62.300 0.149 0.000 1.035 76 V CB -0.569 31.436 31.823 0.303 0.000 0.658 76 V HN 0.474 nan 8.190 nan 0.000 0.452 77 I N -0.158 120.511 120.570 0.165 0.000 2.208 77 I HA -0.199 3.974 4.170 0.004 0.000 0.245 77 I C 2.611 178.613 176.117 -0.192 0.000 1.097 77 I CA 1.252 62.572 61.300 0.033 0.000 1.363 77 I CB -0.333 37.721 38.000 0.089 0.000 1.051 77 I HN 0.316 nan 8.210 nan 0.000 0.413 78 E N 0.958 121.093 120.200 -0.109 0.000 2.153 78 E HA -0.200 4.153 4.350 0.004 0.000 0.194 78 E C 2.080 178.616 176.600 -0.107 0.000 0.988 78 E CA 1.090 57.414 56.400 -0.127 0.000 0.811 78 E CB -0.211 29.449 29.700 -0.066 0.000 0.746 78 E HN 0.500 nan 8.360 nan 0.000 0.466 79 K N 0.563 120.927 120.400 -0.060 0.000 2.057 79 K HA -0.028 4.294 4.320 0.004 0.000 0.206 79 K C 2.162 178.732 176.600 -0.050 0.000 1.050 79 K CA 1.168 57.434 56.287 -0.036 0.000 0.935 79 K CB -0.111 32.388 32.500 -0.003 0.000 0.715 79 K HN 0.055 nan 8.250 nan 0.000 0.439 80 A N 1.613 124.390 122.820 -0.072 0.000 1.898 80 A HA -0.171 4.151 4.320 0.004 0.000 0.216 80 A C 2.111 179.640 177.584 -0.093 0.000 1.181 80 A CA 1.296 53.306 52.037 -0.045 0.000 0.620 80 A CB -0.469 18.543 19.000 0.019 0.000 0.819 80 A HN 0.203 nan 8.150 nan 0.000 0.442 81 R N -0.446 119.835 120.500 -0.366 0.000 2.091 81 R HA -0.152 4.190 4.340 0.004 0.000 0.238 81 R C 2.211 178.465 176.300 -0.076 0.000 1.136 81 R CA 1.670 57.548 56.100 -0.370 0.000 0.959 81 R CB -0.729 29.259 30.300 -0.521 0.000 0.856 81 R HN 0.476 nan 8.270 nan 0.000 0.437 82 G N -0.172 108.584 108.800 -0.072 0.000 2.432 82 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 82 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 82 G C 1.209 176.112 174.900 0.005 0.000 1.135 82 G CA 0.303 45.389 45.100 -0.023 0.000 0.767 82 G HN 0.306 nan 8.290 nan 0.000 0.550 83 Q N -0.362 119.446 119.800 0.014 0.000 2.282 83 Q HA 0.103 4.446 4.340 0.004 0.000 0.206 83 Q C 0.821 176.857 176.000 0.060 0.000 0.878 83 Q CA -0.182 55.639 55.803 0.031 0.000 0.944 83 Q CB 0.140 28.892 28.738 0.023 0.000 1.100 83 Q HN 0.491 nan 8.270 nan 0.000 0.509 84 N N -0.327 118.433 118.700 0.099 0.000 2.708 84 N HA -0.165 4.578 4.740 0.004 0.000 0.249 84 N C -1.223 174.382 175.510 0.157 0.000 1.097 84 N CA 0.359 53.506 53.050 0.162 0.000 0.710 84 N CB -0.997 37.551 38.487 0.103 0.000 1.032 84 N HN -0.032 nan 8.380 nan 0.000 0.551 85 V N 1.191 121.203 119.914 0.164 0.000 2.509 85 V HA 0.486 4.609 4.120 0.004 0.000 0.284 85 V C -1.676 174.524 176.094 0.176 0.000 1.047 85 V CA -1.208 61.162 62.300 0.115 0.000 0.952 85 V CB 1.602 33.465 31.823 0.065 0.000 0.988 85 V HN 0.119 nan 8.190 nan 0.000 0.469 86 P HA 0.300 nan 4.420 nan 0.000 0.277 86 P C -1.115 176.216 177.300 0.051 0.000 1.240 86 P CA -0.219 62.920 63.100 0.064 0.000 0.798 86 P CB 1.482 33.161 31.700 -0.036 0.000 0.979 87 V N 2.835 122.797 119.914 0.080 0.000 2.443 87 V HA 0.174 4.297 4.120 0.004 0.000 0.293 87 V C 0.109 176.145 176.094 -0.097 0.000 1.021 87 V CA -0.739 61.508 62.300 -0.089 0.000 0.848 87 V CB 2.100 33.799 31.823 -0.207 0.000 0.998 87 V HN 0.231 nan 8.190 nan 0.000 0.424 88 V N 5.762 125.593 119.914 -0.137 0.000 2.304 88 V HA 0.407 4.529 4.120 0.004 0.000 0.269 88 V C -0.133 175.982 176.094 0.034 0.000 1.036 88 V CA -0.353 61.934 62.300 -0.021 0.000 0.840 88 V CB 0.255 32.015 31.823 -0.104 0.000 1.036 88 V HN 0.616 nan 8.190 nan 0.000 0.466 89 F N 5.794 125.929 119.950 0.308 0.000 2.459 89 F HA 0.608 5.137 4.527 0.003 0.000 0.346 89 F C 0.143 176.194 175.800 0.418 0.000 1.128 89 F CA -0.179 58.052 58.000 0.385 0.000 1.268 89 F CB 0.688 39.921 39.000 0.389 0.000 1.161 89 F HN 0.540 nan 8.300 nan 0.000 0.583 90 F N 0.992 121.113 119.950 0.285 0.000 2.619 90 F HA 0.379 4.908 4.527 0.004 0.000 0.308 90 F C 0.113 176.023 175.800 0.182 0.000 1.097 90 F CA -1.552 56.443 58.000 -0.008 0.000 0.953 90 F CB 1.000 39.937 39.000 -0.106 0.000 1.287 90 F HN 0.617 nan 8.300 nan 0.000 0.446 91 N N 0.681 119.468 118.700 0.145 0.000 2.649 91 N HA -0.245 4.498 4.740 0.004 0.000 0.214 91 N C -0.868 174.766 175.510 0.206 0.000 1.042 91 N CA 1.826 54.978 53.050 0.169 0.000 1.906 91 N CB -0.686 37.831 38.487 0.050 0.000 0.898 91 N HN 0.847 nan 8.380 nan 0.000 0.532 92 K N 1.854 122.334 120.400 0.133 0.000 2.394 92 K HA 0.253 4.576 4.320 0.004 0.000 0.260 92 K C -0.662 175.853 176.600 -0.143 0.000 0.967 92 K CA -0.360 55.854 56.287 -0.121 0.000 0.855 92 K CB 2.005 34.330 32.500 -0.293 0.000 1.101 92 K HN 0.202 nan 8.250 nan 0.000 0.433 93 E N 4.515 124.481 120.200 -0.389 0.000 2.259 93 E HA 0.165 4.517 4.350 0.004 0.000 0.281 93 E C -2.256 173.993 176.600 -0.584 0.000 1.037 93 E CA -1.976 53.870 56.400 -0.923 0.000 0.854 93 E CB 0.731 29.882 29.700 -0.914 0.000 1.051 93 E HN 0.194 nan 8.360 nan 0.000 0.409 94 P HA -0.022 nan 4.420 nan 0.000 0.272 94 P C -0.793 176.308 177.300 -0.331 0.000 1.240 94 P CA -0.367 62.458 63.100 -0.459 0.000 0.791 94 P CB 0.642 31.993 31.700 -0.581 0.000 0.978 95 S N 0.593 116.151 115.700 -0.236 0.000 2.576 95 S HA 0.068 4.541 4.470 0.004 0.000 0.272 95 S C 1.278 175.793 174.600 -0.141 0.000 1.352 95 S CA -0.233 57.871 58.200 -0.161 0.000 1.021 95 S CB 0.539 63.668 63.200 -0.118 0.000 0.887 95 S HN 0.346 nan 8.310 nan 0.000 0.542 96 R N 1.576 122.017 120.500 -0.099 0.000 2.120 96 R HA -0.051 4.291 4.340 0.004 0.000 0.234 96 R C 2.178 178.445 176.300 -0.056 0.000 1.123 96 R CA 2.073 58.131 56.100 -0.071 0.000 0.975 96 R CB -0.726 29.546 30.300 -0.047 0.000 0.866 96 R HN 0.869 nan 8.270 nan 0.000 0.446 97 K N -0.402 119.965 120.400 -0.054 0.000 2.026 97 K HA -0.086 4.236 4.320 0.004 0.000 0.208 97 K C 1.866 178.444 176.600 -0.036 0.000 1.048 97 K CA 1.597 57.861 56.287 -0.038 0.000 0.929 97 K CB -0.345 32.134 32.500 -0.036 0.000 0.713 97 K HN 0.215 nan 8.250 nan 0.000 0.439 98 A N 1.162 123.943 122.820 -0.064 0.000 1.883 98 A HA -0.153 4.170 4.320 0.004 0.000 0.217 98 A C 2.165 179.738 177.584 -0.018 0.000 1.186 98 A CA 1.678 53.677 52.037 -0.063 0.000 0.624 98 A CB -0.777 18.137 19.000 -0.142 0.000 0.822 98 A HN 0.347 nan 8.150 nan 0.000 0.444 99 L N -0.617 120.582 121.223 -0.040 0.000 2.046 99 L HA -0.175 4.167 4.340 0.004 0.000 0.208 99 L C 1.666 178.550 176.870 0.023 0.000 1.077 99 L CA 1.390 56.240 54.840 0.017 0.000 0.747 99 L CB -0.625 41.429 42.059 -0.009 0.000 0.896 99 L HN 0.261 nan 8.230 nan 0.000 0.432 100 D N -0.740 119.659 120.400 -0.002 0.000 2.371 100 D HA -0.101 4.541 4.640 0.004 0.000 0.221 100 D C 2.195 178.514 176.300 0.032 0.000 0.986 100 D CA 1.048 55.047 54.000 -0.001 0.000 0.899 100 D CB 0.064 40.858 40.800 -0.010 0.000 0.902 100 D HN 0.308 nan 8.370 nan 0.000 0.530 101 S N -0.953 114.785 115.700 0.063 0.000 2.527 101 S HA -0.071 4.401 4.470 0.004 0.000 0.222 101 S C 0.297 175.006 174.600 0.181 0.000 0.985 101 S CA -0.216 58.036 58.200 0.087 0.000 0.921 101 S CB 0.020 63.257 63.200 0.060 0.000 0.772 101 S HN 0.158 nan 8.310 nan 0.000 0.529 102 Y N 2.273 122.581 120.300 0.013 0.000 2.396 102 Y HA 0.381 4.934 4.550 0.006 0.000 0.332 102 Y C -0.073 175.834 175.900 0.012 0.000 1.034 102 Y CA -2.016 56.102 58.100 0.029 0.000 1.057 102 Y CB 1.415 39.915 38.460 0.067 0.000 1.220 102 Y HN 0.129 nan 8.280 nan 0.000 0.440 103 D N 2.001 122.293 120.400 -0.181 0.000 2.309 103 D HA -0.139 4.503 4.640 0.004 0.000 0.212 103 D C 0.344 176.408 176.300 -0.393 0.000 0.968 103 D CA 1.371 55.223 54.000 -0.248 0.000 0.882 103 D CB 0.127 40.845 40.800 -0.136 0.000 0.918 103 D HN 0.545 nan 8.370 nan 0.000 0.503 104 K N -0.464 119.422 120.400 -0.858 0.000 2.537 104 K HA 0.457 4.779 4.320 0.004 0.000 0.206 104 K C -0.482 176.038 176.600 -0.134 0.000 1.041 104 K CA -0.268 55.732 56.287 -0.478 0.000 1.090 104 K CB 1.465 33.610 32.500 -0.592 0.000 0.833 104 K HN 0.114 nan 8.250 nan 0.000 0.493 105 A N 0.956 123.724 122.820 -0.087 0.000 2.260 105 A HA 0.550 4.873 4.320 0.004 0.000 0.308 105 A C -1.129 176.499 177.584 0.073 0.000 1.254 105 A CA -0.274 51.915 52.037 0.254 0.000 0.874 105 A CB 0.122 19.381 19.000 0.431 0.000 1.153 105 A HN 0.129 nan 8.150 nan 0.000 0.527 106 Y N 0.194 120.607 120.300 0.188 0.000 2.621 106 Y HA 0.653 5.205 4.550 0.003 0.000 0.334 106 Y C -0.552 175.550 175.900 0.338 0.000 1.074 106 Y CA -0.802 57.404 58.100 0.176 0.000 1.149 106 Y CB 1.667 40.154 38.460 0.046 0.000 1.302 106 Y HN 0.661 nan 8.280 nan 0.000 0.501 107 Y N -0.190 120.275 120.300 0.274 0.000 2.479 107 Y HA 0.694 5.246 4.550 0.003 0.000 0.338 107 Y C -1.945 174.042 175.900 0.146 0.000 1.055 107 Y CA -1.299 56.942 58.100 0.234 0.000 1.023 107 Y CB 1.483 40.043 38.460 0.166 0.000 1.287 107 Y HN 0.347 nan 8.280 nan 0.000 0.447 108 V N 6.420 125.869 119.914 -0.775 0.000 2.444 108 V HA 0.895 5.017 4.120 0.004 0.000 0.294 108 V C 0.028 175.580 176.094 -0.902 0.000 1.022 108 V CA 0.389 62.315 62.300 -0.624 0.000 0.850 108 V CB 0.843 32.436 31.823 -0.383 0.000 0.992 108 V HN 1.067 nan 8.190 nan 0.000 0.426 109 G N 3.637 112.133 108.800 -0.507 0.000 2.899 109 G HA2 0.720 4.683 3.960 0.004 0.000 0.137 109 G HA3 0.720 4.683 3.960 0.004 0.000 0.137 109 G C -0.331 174.563 174.900 -0.011 0.000 1.198 109 G CA 0.456 45.464 45.100 -0.154 0.000 1.126 109 G HN 0.838 nan 8.290 nan 0.000 0.589 110 T N -2.044 112.570 114.554 0.100 0.000 2.838 110 T HA 0.555 4.907 4.350 0.004 0.000 0.292 110 T C -1.724 173.063 174.700 0.145 0.000 1.113 110 T CA -0.356 61.757 62.100 0.021 0.000 1.008 110 T CB 2.265 71.036 68.868 -0.162 0.000 1.259 110 T HN 0.373 nan 8.240 nan 0.000 0.520 111 D N 0.543 121.031 120.400 0.147 0.000 2.402 111 D HA 0.330 4.972 4.640 0.004 0.000 0.235 111 D C 1.127 177.552 176.300 0.208 0.000 1.226 111 D CA -0.082 54.007 54.000 0.149 0.000 0.918 111 D CB 0.610 41.474 40.800 0.105 0.000 1.043 111 D HN 0.473 nan 8.370 nan 0.000 0.506 112 S N 3.697 119.493 115.700 0.159 0.000 2.370 112 S HA -0.248 4.224 4.470 0.004 0.000 0.226 112 S C 1.762 176.359 174.600 -0.004 0.000 1.033 112 S CA 1.502 59.790 58.200 0.146 0.000 1.011 112 S CB -0.097 63.187 63.200 0.139 0.000 0.852 112 S HN 0.734 nan 8.310 nan 0.000 0.457 113 K N 1.691 122.001 120.400 -0.150 0.000 2.147 113 K HA -0.087 4.235 4.320 0.004 0.000 0.205 113 K C 1.955 178.355 176.600 -0.334 0.000 1.049 113 K CA 1.535 57.532 56.287 -0.484 0.000 0.936 113 K CB -0.258 31.573 32.500 -1.114 0.000 0.722 113 K HN 0.424 nan 8.250 nan 0.000 0.446 114 E N 1.754 121.860 120.200 -0.157 0.000 2.070 114 E HA -0.244 4.109 4.350 0.004 0.000 0.197 114 E C 1.937 178.429 176.600 -0.180 0.000 1.004 114 E CA 2.096 58.451 56.400 -0.074 0.000 0.805 114 E CB -0.049 29.729 29.700 0.130 0.000 0.744 114 E HN 0.562 nan 8.360 nan 0.000 0.451 115 S N -0.465 114.961 115.700 -0.458 0.000 2.402 115 S HA -0.056 4.416 4.470 0.004 0.000 0.229 115 S C 2.147 176.561 174.600 -0.310 0.000 1.021 115 S CA 0.890 58.679 58.200 -0.684 0.000 0.974 115 S CB -0.636 61.746 63.200 -1.364 0.000 0.800 115 S HN 0.398 nan 8.310 nan 0.000 0.484 116 G N 1.603 110.286 108.800 -0.195 0.000 2.421 116 G HA2 -0.106 3.857 3.960 0.004 0.000 0.216 116 G HA3 -0.106 3.857 3.960 0.004 0.000 0.216 116 G C 1.437 176.310 174.900 -0.045 0.000 1.171 116 G CA 0.967 46.028 45.100 -0.065 0.000 0.775 116 G HN 0.461 nan 8.290 nan 0.000 0.543 117 V N 1.293 121.175 119.914 -0.053 0.000 2.295 117 V HA -0.173 3.950 4.120 0.004 0.000 0.246 117 V C 2.812 178.884 176.094 -0.037 0.000 1.049 117 V CA 1.669 63.954 62.300 -0.025 0.000 1.024 117 V CB -0.438 31.364 31.823 -0.035 0.000 0.648 117 V HN 0.397 nan 8.190 nan 0.000 0.447 118 I N -0.394 120.144 120.570 -0.054 0.000 2.208 118 I HA -0.334 3.838 4.170 0.004 0.000 0.245 118 I C 2.664 178.764 176.117 -0.029 0.000 1.097 118 I CA 1.918 63.201 61.300 -0.027 0.000 1.363 118 I CB -0.428 37.559 38.000 -0.022 0.000 1.051 118 I HN 0.392 nan 8.210 nan 0.000 0.413 119 Q N 0.841 120.601 119.800 -0.066 0.000 2.084 119 Q HA -0.169 4.174 4.340 0.004 0.000 0.202 119 Q C 2.281 178.205 176.000 -0.127 0.000 0.978 119 Q CA 1.798 57.560 55.803 -0.069 0.000 0.844 119 Q CB -0.267 28.421 28.738 -0.083 0.000 0.898 119 Q HN 0.586 nan 8.270 nan 0.000 0.426 120 G N 0.731 109.458 108.800 -0.122 0.000 2.446 120 G HA2 -0.284 3.679 3.960 0.004 0.000 0.217 120 G HA3 -0.284 3.679 3.960 0.004 0.000 0.217 120 G C 0.964 175.799 174.900 -0.109 0.000 1.168 120 G CA 1.136 46.147 45.100 -0.149 0.000 0.771 120 G HN 0.367 nan 8.290 nan 0.000 0.551 121 D N 0.365 120.738 120.400 -0.045 0.000 2.144 121 D HA -0.048 4.594 4.640 0.004 0.000 0.199 121 D C 2.646 178.972 176.300 0.044 0.000 0.984 121 D CA 0.405 54.405 54.000 0.000 0.000 0.834 121 D CB -0.234 40.578 40.800 0.019 0.000 0.955 121 D HN 0.295 nan 8.370 nan 0.000 0.465 122 L N 0.412 121.674 121.223 0.064 0.000 2.017 122 L HA -0.124 4.219 4.340 0.004 0.000 0.208 122 L C 2.516 179.515 176.870 0.216 0.000 1.073 122 L CA 0.737 55.705 54.840 0.214 0.000 0.745 122 L CB -0.266 41.950 42.059 0.261 0.000 0.894 122 L HN 0.016 nan 8.230 nan 0.000 0.432 123 I N -0.261 120.199 120.570 -0.183 0.000 2.226 123 I HA -0.300 3.873 4.170 0.004 0.000 0.245 123 I C 2.808 178.941 176.117 0.026 0.000 1.100 123 I CA 1.169 62.206 61.300 -0.437 0.000 1.374 123 I CB -0.537 37.001 38.000 -0.769 0.000 1.057 123 I HN 0.213 nan 8.210 nan 0.000 0.413 124 A N 1.037 123.857 122.820 0.001 0.000 1.883 124 A HA -0.283 4.039 4.320 0.004 0.000 0.217 124 A C 2.428 180.117 177.584 0.174 0.000 1.186 124 A CA 2.156 54.241 52.037 0.080 0.000 0.624 124 A CB -0.600 18.410 19.000 0.017 0.000 0.822 124 A HN 0.416 nan 8.150 nan 0.000 0.444 125 K N -1.258 119.226 120.400 0.138 0.000 2.026 125 K HA -0.218 4.105 4.320 0.004 0.000 0.208 125 K C 1.909 178.528 176.600 0.032 0.000 1.048 125 K CA 1.657 57.982 56.287 0.062 0.000 0.929 125 K CB -0.393 32.120 32.500 0.022 0.000 0.713 125 K HN 0.682 nan 8.250 nan 0.000 0.439 126 H N -1.160 118.053 119.070 0.238 0.000 2.462 126 H HA -0.135 4.423 4.556 0.004 0.000 0.292 126 H C 1.819 177.195 175.328 0.080 0.000 1.049 126 H CA 1.132 57.319 56.048 0.231 0.000 1.334 126 H CB -0.099 29.996 29.762 0.556 0.000 1.404 126 H HN 0.508 nan 8.280 nan 0.000 0.544 127 W N 2.611 124.035 121.300 0.207 0.000 2.381 127 W HA -0.199 4.464 4.660 0.004 0.000 0.301 127 W C 2.218 178.714 176.519 -0.039 0.000 1.205 127 W CA 1.450 58.879 57.345 0.140 0.000 1.285 127 W CB -0.090 29.483 29.460 0.188 0.000 1.133 127 W HN 0.248 nan 8.180 nan 0.000 0.521 128 Q N 0.736 120.593 119.800 0.095 0.000 2.096 128 Q HA -0.196 4.147 4.340 0.004 0.000 0.204 128 Q C 2.095 177.981 176.000 -0.190 0.000 0.982 128 Q CA 2.430 58.204 55.803 -0.048 0.000 0.850 128 Q CB -0.477 28.273 28.738 0.020 0.000 0.901 128 Q HN 0.163 nan 8.270 nan 0.000 0.422 129 A N 0.032 122.722 122.820 -0.216 0.000 2.251 129 A HA 0.069 4.392 4.320 0.004 0.000 0.209 129 A C 0.322 177.669 177.584 -0.395 0.000 1.187 129 A CA 0.052 51.934 52.037 -0.258 0.000 0.823 129 A CB 0.227 19.092 19.000 -0.225 0.000 0.846 129 A HN 0.345 nan 8.150 nan 0.000 0.486 130 N N 0.205 118.544 118.700 -0.602 0.000 2.765 130 N HA 0.131 4.873 4.740 0.004 0.000 0.277 130 N C -0.030 175.007 175.510 -0.789 0.000 1.750 130 N CA -0.065 52.447 53.050 -0.897 0.000 0.827 130 N CB 0.928 38.251 38.487 -1.939 0.000 1.200 130 N HN 0.453 nan 8.380 nan 0.000 0.494 131 Q N -0.201 119.279 119.800 -0.534 0.000 2.297 131 Q HA -0.067 4.276 4.340 0.004 0.000 0.208 131 Q C 1.959 177.743 176.000 -0.359 0.000 0.981 131 Q CA 1.347 56.861 55.803 -0.481 0.000 0.876 131 Q CB 0.067 28.624 28.738 -0.302 0.000 0.921 131 Q HN 0.453 nan 8.270 nan 0.000 0.446 132 G N -0.212 108.426 108.800 -0.271 0.000 2.498 132 G HA2 -0.197 3.765 3.960 0.004 0.000 0.219 132 G HA3 -0.197 3.765 3.960 0.004 0.000 0.219 132 G C 0.471 175.412 174.900 0.067 0.000 1.119 132 G CA 0.142 45.188 45.100 -0.089 0.000 0.766 132 G HN 0.331 nan 8.290 nan 0.000 0.552 133 W N 0.734 121.918 121.300 -0.193 0.000 2.465 133 W HA 0.152 4.815 4.660 0.004 0.000 0.268 133 W C 0.537 177.031 176.519 -0.043 0.000 1.242 133 W CA -0.334 56.960 57.345 -0.084 0.000 1.248 133 W CB -0.375 29.080 29.460 -0.008 0.000 1.118 133 W HN 0.134 nan 8.180 nan 0.000 0.587 134 D N 0.969 121.344 120.400 -0.042 0.000 2.545 134 D HA 0.038 4.680 4.640 0.004 0.000 0.227 134 D C 1.568 177.953 176.300 0.141 0.000 1.150 134 D CA 0.228 54.309 54.000 0.136 0.000 1.046 134 D CB -0.245 40.556 40.800 0.001 0.000 1.098 134 D HN 0.027 nan 8.370 nan 0.000 0.502 135 L N 1.821 123.147 121.223 0.172 0.000 2.079 135 L HA -0.216 4.127 4.340 0.004 0.000 0.210 135 L C 1.930 178.852 176.870 0.086 0.000 1.081 135 L CA 1.059 55.966 54.840 0.112 0.000 0.752 135 L CB -0.433 41.688 42.059 0.102 0.000 0.896 135 L HN 0.348 nan 8.230 nan 0.000 0.433 136 N N -0.385 118.374 118.700 0.099 0.000 2.230 136 N HA -0.053 4.690 4.740 0.004 0.000 0.202 136 N C 0.258 175.811 175.510 0.073 0.000 1.119 136 N CA -0.035 53.058 53.050 0.072 0.000 0.851 136 N CB 0.115 38.639 38.487 0.061 0.000 0.990 136 N HN 0.127 nan 8.380 nan 0.000 0.497 137 K N 0.256 120.709 120.400 0.089 0.000 3.069 137 K HA -0.167 4.155 4.320 0.004 0.000 0.267 137 K C -0.440 176.209 176.600 0.081 0.000 1.082 137 K CA 1.177 57.508 56.287 0.073 0.000 0.782 137 K CB -1.315 31.210 32.500 0.042 0.000 1.230 137 K HN 0.542 nan 8.250 nan 0.000 0.488 138 D N -0.899 119.566 120.400 0.109 0.000 2.349 138 D HA 0.133 4.776 4.640 0.004 0.000 0.214 138 D C 1.195 177.569 176.300 0.123 0.000 1.063 138 D CA 0.596 54.652 54.000 0.094 0.000 0.847 138 D CB 0.189 41.033 40.800 0.073 0.000 0.933 138 D HN 0.360 nan 8.370 nan 0.000 0.513 139 G N 0.297 109.212 108.800 0.192 0.000 2.184 139 G HA2 -0.307 3.655 3.960 0.004 0.000 0.264 139 G HA3 -0.307 3.655 3.960 0.004 0.000 0.264 139 G C 0.054 175.113 174.900 0.266 0.000 0.975 139 G CA 0.465 45.712 45.100 0.246 0.000 0.642 139 G HN 0.517 nan 8.290 nan 0.000 0.536 140 K N -0.297 120.228 120.400 0.208 0.000 2.267 140 K HA 0.719 5.042 4.320 0.004 0.000 0.246 140 K C 0.120 176.692 176.600 -0.046 0.000 0.954 140 K CA -1.071 55.240 56.287 0.041 0.000 0.824 140 K CB 2.024 34.535 32.500 0.018 0.000 1.167 140 K HN 0.124 nan 8.250 nan 0.000 0.431 141 I N 2.948 123.309 120.570 -0.347 0.000 2.337 141 I HA 0.071 4.244 4.170 0.004 0.000 0.291 141 I C -0.321 175.762 176.117 -0.057 0.000 1.046 141 I CA -0.516 60.534 61.300 -0.416 0.000 1.324 141 I CB 0.928 38.520 38.000 -0.680 0.000 1.409 141 I HN 0.388 nan 8.210 nan 0.000 0.494 142 Q N 6.554 126.365 119.800 0.018 0.000 2.314 142 Q HA 0.319 4.662 4.340 0.004 0.000 0.257 142 Q C -1.032 174.967 176.000 -0.002 0.000 0.975 142 Q CA -0.067 55.728 55.803 -0.013 0.000 0.933 142 Q CB 0.823 29.543 28.738 -0.030 0.000 1.195 142 Q HN 0.495 nan 8.270 nan 0.000 0.426 143 Y N 0.008 120.206 120.300 -0.171 0.000 2.570 143 Y HA 0.824 5.376 4.550 0.004 0.000 0.345 143 Y C -0.780 174.958 175.900 -0.270 0.000 1.014 143 Y CA -1.798 56.189 58.100 -0.190 0.000 1.063 143 Y CB 0.797 39.147 38.460 -0.183 0.000 1.272 143 Y HN 0.268 nan 8.280 nan 0.000 0.477 144 V N 1.439 121.215 119.914 -0.230 0.000 2.581 144 V HA 0.740 4.862 4.120 0.004 0.000 0.303 144 V C -1.175 174.845 176.094 -0.123 0.000 1.041 144 V CA -1.077 60.915 62.300 -0.513 0.000 0.907 144 V CB 1.523 32.775 31.823 -0.952 0.000 0.994 144 V HN 0.989 nan 8.190 nan 0.000 0.442 145 L N 4.403 125.561 121.223 -0.108 0.000 2.356 145 L HA 0.642 4.984 4.340 0.004 0.000 0.277 145 L C -1.017 175.965 176.870 0.188 0.000 0.996 145 L CA -0.602 54.304 54.840 0.111 0.000 0.822 145 L CB 1.586 43.746 42.059 0.169 0.000 1.256 145 L HN 0.749 nan 8.230 nan 0.000 0.413 146 L N 5.698 127.042 121.223 0.201 0.000 2.262 146 L HA 0.452 4.794 4.340 0.004 0.000 0.288 146 L C -0.135 176.755 176.870 0.033 0.000 1.035 146 L CA -0.196 54.751 54.840 0.179 0.000 0.820 146 L CB 1.139 43.302 42.059 0.172 0.000 1.204 146 L HN 0.540 nan 8.230 nan 0.000 0.424 147 K N 1.792 122.170 120.400 -0.036 0.000 2.110 147 K HA 0.555 4.878 4.320 0.004 0.000 0.263 147 K C 0.554 176.908 176.600 -0.410 0.000 0.975 147 K CA -0.454 55.732 56.287 -0.169 0.000 0.895 147 K CB 1.448 33.873 32.500 -0.126 0.000 1.060 147 K HN 0.595 nan 8.250 nan 0.000 0.448 148 G N 1.719 110.046 108.800 -0.788 0.000 2.479 148 G HA2 0.002 3.965 3.960 0.004 0.000 0.275 148 G HA3 0.002 3.965 3.960 0.004 0.000 0.275 148 G C -0.796 173.459 174.900 -1.075 0.000 1.421 148 G CA -0.443 43.584 45.100 -1.788 0.000 1.059 148 G HN 0.735 nan 8.290 nan 0.000 0.535 149 E N 1.169 120.695 120.200 -1.123 0.000 2.480 149 E HA 0.106 4.459 4.350 0.004 0.000 0.258 149 E C -2.121 174.375 176.600 -0.174 0.000 0.984 149 E CA -0.947 55.230 56.400 -0.371 0.000 0.930 149 E CB 0.495 30.166 29.700 -0.048 0.000 0.936 149 E HN 0.104 nan 8.360 nan 0.000 0.466 150 P HA -0.055 nan 4.420 nan 0.000 0.265 150 P C 0.724 178.022 177.300 -0.004 0.000 1.193 150 P CA 0.883 63.949 63.100 -0.058 0.000 0.765 150 P CB 0.668 32.339 31.700 -0.049 0.000 0.823 151 G N 1.316 110.124 108.800 0.014 0.000 2.253 151 G HA2 -0.256 3.707 3.960 0.004 0.000 0.251 151 G HA3 -0.256 3.707 3.960 0.004 0.000 0.251 151 G C 0.363 175.302 174.900 0.066 0.000 0.998 151 G CA -0.103 45.011 45.100 0.023 0.000 0.621 151 G HN 0.768 nan 8.290 nan 0.000 0.524 152 H N 2.652 121.729 119.070 0.013 0.000 2.929 152 H HA 0.289 4.848 4.556 0.004 0.000 0.317 152 H C -1.045 174.339 175.328 0.093 0.000 1.031 152 H CA -0.861 55.236 56.048 0.083 0.000 1.466 152 H CB 1.411 31.305 29.762 0.219 0.000 1.482 152 H HN 0.100 nan 8.280 nan 0.000 0.561 153 P HA -0.134 nan 4.420 nan 0.000 0.218 153 P C 0.967 178.443 177.300 0.294 0.000 1.148 153 P CA 1.201 64.407 63.100 0.177 0.000 0.822 153 P CB 0.465 32.191 31.700 0.044 0.000 0.784 154 D N -0.966 119.750 120.400 0.527 0.000 2.183 154 D HA -0.044 4.599 4.640 0.004 0.000 0.203 154 D C 1.939 178.415 176.300 0.292 0.000 0.969 154 D CA 1.161 55.378 54.000 0.362 0.000 0.842 154 D CB -0.290 40.707 40.800 0.328 0.000 0.957 154 D HN 0.078 nan 8.370 nan 0.000 0.484 155 A N 1.669 124.661 122.820 0.286 0.000 1.873 155 A HA -0.170 4.153 4.320 0.004 0.000 0.215 155 A C 2.076 179.689 177.584 0.048 0.000 1.186 155 A CA 1.159 53.220 52.037 0.041 0.000 0.616 155 A CB -0.238 18.632 19.000 -0.215 0.000 0.823 155 A HN 0.006 nan 8.150 nan 0.000 0.442 156 E N 0.141 120.395 120.200 0.089 0.000 2.077 156 E HA -0.145 4.208 4.350 0.004 0.000 0.193 156 E C 2.291 178.947 176.600 0.093 0.000 0.989 156 E CA 1.396 57.835 56.400 0.065 0.000 0.800 156 E CB -0.690 29.049 29.700 0.065 0.000 0.746 156 E HN 0.576 nan 8.360 nan 0.000 0.452 157 A N 1.292 124.203 122.820 0.152 0.000 1.929 157 A HA -0.106 4.217 4.320 0.004 0.000 0.216 157 A C 2.183 179.899 177.584 0.221 0.000 1.176 157 A CA 1.042 53.227 52.037 0.246 0.000 0.628 157 A CB -0.326 18.796 19.000 0.203 0.000 0.816 157 A HN 0.083 nan 8.150 nan 0.000 0.444 158 R N -0.857 119.713 120.500 0.116 0.000 2.115 158 R HA -0.055 4.288 4.340 0.004 0.000 0.230 158 R C 2.083 178.400 176.300 0.028 0.000 1.111 158 R CA 1.712 57.844 56.100 0.053 0.000 0.976 158 R CB -0.494 29.825 30.300 0.032 0.000 0.870 158 R HN 0.489 nan 8.270 nan 0.000 0.445 159 T N -0.157 114.409 114.554 0.021 0.000 2.812 159 T HA -0.072 4.281 4.350 0.004 0.000 0.264 159 T C 1.815 176.490 174.700 -0.043 0.000 1.042 159 T CA 1.527 63.617 62.100 -0.016 0.000 1.140 159 T CB -0.121 68.737 68.868 -0.016 0.000 0.870 159 T HN 0.242 nan 8.240 nan 0.000 0.445 160 T N 0.902 115.432 114.554 -0.041 0.000 2.701 160 T HA -0.050 4.302 4.350 0.004 0.000 0.263 160 T C 1.619 176.179 174.700 -0.233 0.000 1.040 160 T CA 1.210 63.215 62.100 -0.158 0.000 1.147 160 T CB -0.434 68.299 68.868 -0.226 0.000 0.865 160 T HN 0.412 nan 8.240 nan 0.000 0.426 161 Y N 0.275 120.538 120.300 -0.062 0.000 2.395 161 Y HA 0.094 4.647 4.550 0.004 0.000 0.293 161 Y C 2.376 178.213 175.900 -0.104 0.000 1.123 161 Y CA -0.009 58.048 58.100 -0.071 0.000 1.227 161 Y CB -0.459 37.968 38.460 -0.055 0.000 1.012 161 Y HN 0.001 nan 8.280 nan 0.000 0.552 162 V N -0.820 119.087 119.914 -0.010 0.000 2.295 162 V HA -0.242 3.881 4.120 0.004 0.000 0.246 162 V C 2.006 177.987 176.094 -0.188 0.000 1.049 162 V CA 1.935 64.166 62.300 -0.115 0.000 1.024 162 V CB -0.497 31.228 31.823 -0.162 0.000 0.648 162 V HN 0.252 nan 8.190 nan 0.000 0.447 163 V N -0.171 119.616 119.914 -0.211 0.000 2.307 163 V HA -0.263 3.860 4.120 0.004 0.000 0.245 163 V C 2.490 178.482 176.094 -0.171 0.000 1.045 163 V CA 2.494 64.652 62.300 -0.237 0.000 1.024 163 V CB -0.788 30.916 31.823 -0.198 0.000 0.651 163 V HN 0.526 nan 8.190 nan 0.000 0.449 164 K N -0.184 120.125 120.400 -0.152 0.000 2.032 164 K HA -0.271 4.051 4.320 0.004 0.000 0.209 164 K C 2.244 178.802 176.600 -0.070 0.000 1.048 164 K CA 1.978 58.192 56.287 -0.121 0.000 0.927 164 K CB -0.207 32.191 32.500 -0.170 0.000 0.712 164 K HN 0.397 nan 8.250 nan 0.000 0.441 165 E N 1.227 121.402 120.200 -0.042 0.000 2.058 165 E HA -0.159 4.193 4.350 0.004 0.000 0.194 165 E C 1.824 178.382 176.600 -0.071 0.000 0.997 165 E CA 1.205 57.588 56.400 -0.030 0.000 0.801 165 E CB -0.250 29.440 29.700 -0.017 0.000 0.746 165 E HN 0.183 nan 8.360 nan 0.000 0.450 166 L N 0.449 121.596 121.223 -0.126 0.000 1.971 166 L HA -0.290 4.053 4.340 0.004 0.000 0.215 166 L C 2.258 179.052 176.870 -0.127 0.000 1.072 166 L CA 2.155 56.898 54.840 -0.162 0.000 0.758 166 L CB -0.684 41.220 42.059 -0.258 0.000 0.889 166 L HN 0.291 nan 8.230 nan 0.000 0.433 167 N N -0.468 118.160 118.700 -0.119 0.000 2.149 167 N HA -0.209 4.533 4.740 0.004 0.000 0.188 167 N C 1.217 176.693 175.510 -0.056 0.000 1.019 167 N CA 1.263 54.261 53.050 -0.087 0.000 0.857 167 N CB -0.170 38.267 38.487 -0.082 0.000 0.997 167 N HN 0.345 nan 8.380 nan 0.000 0.426 168 D N 0.791 121.163 120.400 -0.047 0.000 2.309 168 D HA -0.066 4.576 4.640 0.004 0.000 0.212 168 D C 0.820 177.109 176.300 -0.018 0.000 0.968 168 D CA 1.028 55.013 54.000 -0.025 0.000 0.882 168 D CB 0.023 40.817 40.800 -0.011 0.000 0.918 168 D HN 0.289 nan 8.370 nan 0.000 0.503 169 K N -0.372 120.012 120.400 -0.027 0.000 2.446 169 K HA 0.267 4.589 4.320 0.004 0.000 0.203 169 K C 0.880 177.477 176.600 -0.005 0.000 1.027 169 K CA 0.216 56.496 56.287 -0.012 0.000 1.166 169 K CB 0.866 33.360 32.500 -0.011 0.000 0.869 169 K HN 0.063 nan 8.250 nan 0.000 0.504 170 G N 1.845 110.636 108.800 -0.014 0.000 2.143 170 G HA2 -0.257 3.705 3.960 0.004 0.000 0.249 170 G HA3 -0.257 3.705 3.960 0.004 0.000 0.249 170 G C 0.082 174.977 174.900 -0.009 0.000 0.981 170 G CA -0.222 44.876 45.100 -0.004 0.000 0.665 170 G HN 0.318 nan 8.290 nan 0.000 0.528 171 I N 1.469 122.010 120.570 -0.049 0.000 2.307 171 I HA 0.260 4.432 4.170 0.004 0.000 0.289 171 I C 0.771 176.811 176.117 -0.129 0.000 1.021 171 I CA -0.547 60.692 61.300 -0.101 0.000 1.224 171 I CB 1.122 38.996 38.000 -0.209 0.000 1.376 171 I HN 0.124 nan 8.210 nan 0.000 0.470 172 Q N 4.381 124.127 119.800 -0.090 0.000 2.373 172 Q HA 0.319 4.662 4.340 0.004 0.000 0.255 172 Q C -0.051 175.879 176.000 -0.117 0.000 0.980 172 Q CA -0.047 55.709 55.803 -0.079 0.000 0.882 172 Q CB 1.309 30.026 28.738 -0.035 0.000 1.249 172 Q HN 0.689 nan 8.270 nan 0.000 0.438 173 T N -1.459 113.049 114.554 -0.077 0.000 2.900 173 T HA 0.537 4.890 4.350 0.004 0.000 0.295 173 T C -0.929 173.807 174.700 0.060 0.000 1.044 173 T CA -1.016 61.068 62.100 -0.027 0.000 0.995 173 T CB 1.976 70.811 68.868 -0.056 0.000 1.072 173 T HN 0.595 nan 8.240 nan 0.000 0.473 174 E N 1.533 121.791 120.200 0.095 0.000 2.244 174 E HA 0.201 4.554 4.350 0.004 0.000 0.260 174 E C -0.896 175.505 176.600 -0.331 0.000 0.884 174 E CA -0.534 55.838 56.400 -0.047 0.000 0.777 174 E CB 1.682 31.337 29.700 -0.075 0.000 1.197 174 E HN 0.741 nan 8.360 nan 0.000 0.416 175 Q N 6.056 125.567 119.800 -0.480 0.000 2.348 175 Q HA 0.119 4.462 4.340 0.004 0.000 0.251 175 Q C 0.366 176.009 176.000 -0.595 0.000 1.113 175 Q CA -0.111 55.122 55.803 -0.950 0.000 0.902 175 Q CB 0.644 29.055 28.738 -0.545 0.000 1.333 175 Q HN 0.805 nan 8.270 nan 0.000 0.457 176 L N 2.675 123.516 121.223 -0.636 0.000 2.156 176 L HA 0.132 4.474 4.340 0.004 0.000 0.208 176 L C 0.633 177.228 176.870 -0.460 0.000 1.095 176 L CA 0.806 55.379 54.840 -0.446 0.000 0.770 176 L CB 0.006 41.815 42.059 -0.416 0.000 0.914 176 L HN 0.705 nan 8.230 nan 0.000 0.439 177 A N -0.634 121.826 122.820 -0.600 0.000 2.597 177 A HA 0.649 4.971 4.320 0.004 0.000 0.292 177 A C -1.804 175.496 177.584 -0.475 0.000 1.057 177 A CA -0.400 51.319 52.037 -0.530 0.000 0.674 177 A CB 1.461 19.964 19.000 -0.828 0.000 1.278 177 A HN -0.023 nan 8.150 nan 0.000 0.416 178 L N 1.062 122.198 121.223 -0.143 0.000 2.565 178 L HA 0.790 5.133 4.340 0.004 0.000 0.261 178 L C -2.170 174.815 176.870 0.191 0.000 0.932 178 L CA -0.285 54.564 54.840 0.015 0.000 0.878 178 L CB 2.039 44.081 42.059 -0.028 0.000 1.333 178 L HN 0.853 nan 8.230 nan 0.000 0.409 179 D N 1.295 121.870 120.400 0.291 0.000 2.609 179 D HA 0.308 4.951 4.640 0.004 0.000 0.239 179 D C -1.434 174.906 176.300 0.067 0.000 1.229 179 D CA -0.080 54.018 54.000 0.164 0.000 0.808 179 D CB 2.937 43.838 40.800 0.168 0.000 1.448 179 D HN 0.479 nan 8.370 nan 0.000 0.433 180 T N 0.028 114.571 114.554 -0.018 0.000 2.856 180 T HA 0.614 4.967 4.350 0.004 0.000 0.292 180 T C 0.286 174.931 174.700 -0.093 0.000 0.980 180 T CA -0.005 62.041 62.100 -0.090 0.000 1.091 180 T CB 0.797 69.588 68.868 -0.129 0.000 0.936 180 T HN 0.336 nan 8.240 nan 0.000 0.503 181 A N 5.318 128.069 122.820 -0.114 0.000 2.564 181 A HA 0.383 4.705 4.320 0.004 0.000 0.279 181 A C 1.136 178.673 177.584 -0.078 0.000 1.232 181 A CA -0.269 51.717 52.037 -0.085 0.000 0.950 181 A CB -0.194 18.771 19.000 -0.058 0.000 1.138 181 A HN 0.890 nan 8.150 nan 0.000 0.526 182 M N -2.443 117.049 119.600 -0.179 0.000 2.393 182 M HA -0.271 4.211 4.480 0.004 0.000 0.201 182 M C 0.060 176.360 176.300 0.000 0.000 0.403 182 M CA 1.150 56.343 55.300 -0.180 0.000 0.471 182 M CB -2.742 29.849 32.600 -0.015 0.000 1.669 182 M HN 0.911 nan 8.290 nan 0.000 0.864 183 W N -2.195 119.128 121.300 0.037 0.000 1.828 183 W HA -0.251 4.412 4.660 0.004 0.000 0.253 183 W C 0.311 176.869 176.519 0.065 0.000 1.019 183 W CA 0.855 58.230 57.345 0.050 0.000 0.447 183 W CB -1.415 28.102 29.460 0.094 0.000 2.033 183 W HN 0.535 nan 8.180 nan 0.000 1.268 184 D N -0.360 120.175 120.400 0.225 0.000 2.177 184 D HA 0.391 5.034 4.640 0.004 0.000 0.247 184 D C 1.112 177.472 176.300 0.100 0.000 1.063 184 D CA 0.551 54.645 54.000 0.157 0.000 0.867 184 D CB 1.488 42.357 40.800 0.115 0.000 1.168 184 D HN -0.113 nan 8.370 nan 0.000 0.445 185 T N 2.175 116.782 114.554 0.088 0.000 2.674 185 T HA -0.123 4.229 4.350 0.004 0.000 0.265 185 T C 1.845 176.564 174.700 0.032 0.000 1.039 185 T CA 1.456 63.592 62.100 0.060 0.000 1.150 185 T CB -0.334 68.568 68.868 0.056 0.000 0.864 185 T HN 0.555 nan 8.240 nan 0.000 0.427 186 A N 1.364 124.201 122.820 0.028 0.000 1.883 186 A HA -0.203 4.119 4.320 0.004 0.000 0.217 186 A C 2.289 179.866 177.584 -0.011 0.000 1.186 186 A CA 1.736 53.779 52.037 0.009 0.000 0.624 186 A CB -0.752 18.255 19.000 0.012 0.000 0.822 186 A HN 0.553 nan 8.150 nan 0.000 0.444 187 Q N -0.904 118.891 119.800 -0.008 0.000 2.124 187 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 187 Q C 2.426 178.381 176.000 -0.074 0.000 0.977 187 Q CA 1.312 57.092 55.803 -0.039 0.000 0.850 187 Q CB -0.356 28.367 28.738 -0.025 0.000 0.901 187 Q HN 0.706 nan 8.270 nan 0.000 0.429 188 A N 1.368 124.161 122.820 -0.045 0.000 1.898 188 A HA -0.213 4.110 4.320 0.004 0.000 0.216 188 A C 1.988 179.522 177.584 -0.082 0.000 1.181 188 A CA 1.494 53.494 52.037 -0.061 0.000 0.620 188 A CB -0.406 18.595 19.000 0.003 0.000 0.819 188 A HN 0.207 nan 8.150 nan 0.000 0.442 189 K N -0.392 119.981 120.400 -0.045 0.000 2.032 189 K HA -0.237 4.085 4.320 0.004 0.000 0.209 189 K C 1.356 177.908 176.600 -0.080 0.000 1.048 189 K CA 1.928 58.192 56.287 -0.038 0.000 0.927 189 K CB -0.245 32.248 32.500 -0.012 0.000 0.712 189 K HN 0.380 nan 8.250 nan 0.000 0.441 190 D N 0.519 120.859 120.400 -0.099 0.000 2.117 190 D HA -0.131 4.511 4.640 0.004 0.000 0.197 190 D C 1.875 178.027 176.300 -0.246 0.000 0.987 190 D CA 0.979 54.902 54.000 -0.128 0.000 0.829 190 D CB 0.012 40.750 40.800 -0.103 0.000 0.961 190 D HN 0.141 nan 8.370 nan 0.000 0.460 191 K N 0.145 120.333 120.400 -0.353 0.000 2.057 191 K HA -0.067 4.256 4.320 0.004 0.000 0.206 191 K C 2.052 178.064 176.600 -0.980 0.000 1.050 191 K CA 0.478 56.341 56.287 -0.706 0.000 0.935 191 K CB -0.409 31.642 32.500 -0.750 0.000 0.715 191 K HN 0.183 nan 8.250 nan 0.000 0.439 192 M N 1.898 121.183 119.600 -0.525 0.000 2.132 192 M HA -0.139 4.344 4.480 0.004 0.000 0.263 192 M C 1.647 177.870 176.300 -0.129 0.000 1.065 192 M CA 1.611 56.790 55.300 -0.201 0.000 1.122 192 M CB -0.440 32.161 32.600 0.002 0.000 1.365 192 M HN 0.010 nan 8.290 nan 0.000 0.411 193 D N -0.150 120.181 120.400 -0.116 0.000 2.116 193 D HA -0.161 4.482 4.640 0.004 0.000 0.193 193 D C 1.839 178.098 176.300 -0.069 0.000 0.998 193 D CA 1.838 55.831 54.000 -0.012 0.000 0.836 193 D CB -0.207 40.620 40.800 0.045 0.000 0.951 193 D HN 0.433 nan 8.370 nan 0.000 0.449 194 A N 0.637 123.357 122.820 -0.166 0.000 1.851 194 A HA -0.201 4.122 4.320 0.004 0.000 0.216 194 A C 2.289 179.845 177.584 -0.048 0.000 1.195 194 A CA 1.709 53.658 52.037 -0.147 0.000 0.622 194 A CB -1.401 17.438 19.000 -0.267 0.000 0.831 194 A HN 0.395 nan 8.150 nan 0.000 0.444 195 W N -0.075 121.178 121.300 -0.078 0.000 2.321 195 W HA -0.122 4.540 4.660 0.004 0.000 0.306 195 W C 2.011 178.443 176.519 -0.145 0.000 1.217 195 W CA 0.967 58.254 57.345 -0.096 0.000 1.257 195 W CB -1.377 28.030 29.460 -0.089 0.000 1.145 195 W HN 0.285 nan 8.180 nan 0.000 0.509 196 L N 0.142 121.344 121.223 -0.034 0.000 2.376 196 L HA -0.110 4.232 4.340 0.004 0.000 0.219 196 L C 1.853 178.542 176.870 -0.300 0.000 1.133 196 L CA 0.893 55.548 54.840 -0.310 0.000 0.816 196 L CB -0.589 40.999 42.059 -0.784 0.000 0.933 196 L HN -0.183 nan 8.230 nan 0.000 0.449 197 S N -0.851 114.778 115.700 -0.118 0.000 2.540 197 S HA 0.200 4.672 4.470 0.004 0.000 0.218 197 S C 0.883 175.509 174.600 0.043 0.000 0.977 197 S CA 0.066 58.292 58.200 0.042 0.000 0.918 197 S CB 0.460 63.728 63.200 0.114 0.000 0.806 197 S HN 0.438 nan 8.310 nan 0.000 0.496 198 G N 2.163 110.986 108.800 0.038 0.000 2.531 198 G HA2 0.444 4.406 3.960 0.004 0.000 0.313 198 G HA3 0.444 4.406 3.960 0.004 0.000 0.313 198 G C -1.884 173.035 174.900 0.032 0.000 1.238 198 G CA -1.345 43.784 45.100 0.047 0.000 0.994 198 G HN 0.019 nan 8.290 nan 0.000 0.493 199 P HA -0.003 nan 4.420 nan 0.000 0.237 199 P C 0.500 177.802 177.300 0.004 0.000 1.178 199 P CA 0.579 63.687 63.100 0.014 0.000 0.766 199 P CB 0.392 32.098 31.700 0.011 0.000 0.876 200 N N -0.497 118.202 118.700 -0.001 0.000 2.235 200 N HA 0.195 4.937 4.740 0.004 0.000 0.209 200 N C 1.436 176.930 175.510 -0.027 0.000 1.122 200 N CA 0.105 53.141 53.050 -0.024 0.000 0.845 200 N CB -0.267 38.187 38.487 -0.054 0.000 1.004 200 N HN 0.005 nan 8.380 nan 0.000 0.499 201 A N 0.710 123.524 122.820 -0.009 0.000 1.933 201 A HA -0.098 4.224 4.320 0.004 0.000 0.218 201 A C 1.704 179.279 177.584 -0.015 0.000 1.175 201 A CA 1.221 53.249 52.037 -0.015 0.000 0.628 201 A CB -0.161 18.826 19.000 -0.021 0.000 0.814 201 A HN 0.206 nan 8.150 nan 0.000 0.444 202 N N -0.431 118.267 118.700 -0.004 0.000 2.449 202 N HA 0.032 4.774 4.740 0.004 0.000 0.191 202 N C 0.936 176.448 175.510 0.004 0.000 1.161 202 N CA 0.501 53.554 53.050 0.005 0.000 0.863 202 N CB 0.180 38.675 38.487 0.014 0.000 0.980 202 N HN 0.591 nan 8.380 nan 0.000 0.458 203 K N 0.064 120.456 120.400 -0.013 0.000 2.352 203 K HA 0.250 4.572 4.320 0.004 0.000 0.194 203 K C 0.397 176.983 176.600 -0.024 0.000 1.038 203 K CA 0.032 56.310 56.287 -0.016 0.000 1.023 203 K CB 0.826 33.303 32.500 -0.037 0.000 0.840 203 K HN 0.079 nan 8.250 nan 0.000 0.519 204 I N 2.510 123.054 120.570 -0.044 0.000 2.581 204 I HA -0.079 4.093 4.170 0.004 0.000 0.285 204 I C 0.970 177.078 176.117 -0.014 0.000 1.129 204 I CA 0.538 61.802 61.300 -0.060 0.000 1.397 204 I CB 0.549 38.503 38.000 -0.077 0.000 1.399 204 I HN 0.172 nan 8.210 nan 0.000 0.537 205 E N 4.436 124.647 120.200 0.018 0.000 2.290 205 E HA 0.182 4.535 4.350 0.004 0.000 0.197 205 E C -0.406 176.204 176.600 0.015 0.000 0.948 205 E CA 0.425 56.873 56.400 0.081 0.000 0.895 205 E CB 0.883 30.725 29.700 0.236 0.000 0.865 205 E HN 0.411 nan 8.360 nan 0.000 0.486 206 V N 1.356 121.281 119.914 0.018 0.000 2.851 206 V HA 0.212 4.334 4.120 0.004 0.000 0.307 206 V C -0.854 175.270 176.094 0.049 0.000 1.129 206 V CA -0.889 61.420 62.300 0.015 0.000 0.932 206 V CB 2.417 34.276 31.823 0.060 0.000 1.024 206 V HN -0.173 nan 8.190 nan 0.000 0.426 207 V N 5.676 125.630 119.914 0.067 0.000 2.370 207 V HA 0.521 4.644 4.120 0.004 0.000 0.283 207 V C -0.226 175.964 176.094 0.161 0.000 1.023 207 V CA -0.287 62.070 62.300 0.096 0.000 0.857 207 V CB 1.509 33.381 31.823 0.082 0.000 0.985 207 V HN 0.655 nan 8.190 nan 0.000 0.443 208 I N 4.634 125.283 120.570 0.131 0.000 2.355 208 I HA 0.704 4.876 4.170 0.004 0.000 0.288 208 I C 0.265 176.445 176.117 0.105 0.000 0.999 208 I CA -0.366 60.992 61.300 0.098 0.000 1.163 208 I CB 1.681 39.663 38.000 -0.030 0.000 1.316 208 I HN 0.659 nan 8.210 nan 0.000 0.454 209 A N 4.752 127.638 122.820 0.110 0.000 2.350 209 A HA 0.441 4.763 4.320 0.004 0.000 0.324 209 A C 0.354 177.990 177.584 0.088 0.000 1.118 209 A CA -0.673 51.425 52.037 0.101 0.000 0.783 209 A CB 0.752 19.817 19.000 0.109 0.000 1.236 209 A HN 0.838 nan 8.150 nan 0.000 0.457 210 N N 0.518 119.267 118.700 0.082 0.000 2.453 210 N HA -0.108 4.634 4.740 0.004 0.000 0.183 210 N C 0.143 175.801 175.510 0.246 0.000 1.041 210 N CA 0.920 54.045 53.050 0.124 0.000 0.900 210 N CB 0.073 38.585 38.487 0.042 0.000 0.961 210 N HN 0.826 nan 8.380 nan 0.000 0.443 211 N N -0.991 117.850 118.700 0.235 0.000 2.934 211 N HA 0.095 4.838 4.740 0.004 0.000 0.253 211 N C -0.531 175.052 175.510 0.122 0.000 1.466 211 N CA -0.503 52.654 53.050 0.178 0.000 0.858 211 N CB 0.624 39.254 38.487 0.237 0.000 1.459 211 N HN -0.364 nan 8.380 nan 0.000 0.532 212 D N 0.194 120.643 120.400 0.080 0.000 2.144 212 D HA 0.045 4.687 4.640 0.004 0.000 0.200 212 D C 1.740 178.090 176.300 0.084 0.000 0.978 212 D CA 1.945 55.986 54.000 0.067 0.000 0.833 212 D CB -0.473 40.359 40.800 0.053 0.000 0.961 212 D HN 0.679 nan 8.370 nan 0.000 0.470 213 A N 0.705 123.593 122.820 0.113 0.000 1.883 213 A HA -0.204 4.119 4.320 0.004 0.000 0.217 213 A C 2.255 179.903 177.584 0.106 0.000 1.186 213 A CA 1.571 53.678 52.037 0.115 0.000 0.624 213 A CB -0.567 18.524 19.000 0.152 0.000 0.822 213 A HN 0.171 nan 8.150 nan 0.000 0.444 214 M N -0.835 118.842 119.600 0.129 0.000 2.175 214 M HA -0.086 4.397 4.480 0.004 0.000 0.264 214 M C 2.565 178.912 176.300 0.078 0.000 1.063 214 M CA 1.198 56.557 55.300 0.099 0.000 1.119 214 M CB -0.451 32.212 32.600 0.106 0.000 1.377 214 M HN 0.488 nan 8.290 nan 0.000 0.415 215 A N 0.609 123.477 122.820 0.080 0.000 1.908 215 A HA -0.208 4.114 4.320 0.004 0.000 0.218 215 A C 2.110 179.717 177.584 0.038 0.000 1.181 215 A CA 1.856 53.927 52.037 0.056 0.000 0.627 215 A CB -0.679 18.346 19.000 0.042 0.000 0.818 215 A HN 0.459 nan 8.150 nan 0.000 0.445 216 M N -0.573 119.052 119.600 0.041 0.000 2.159 216 M HA -0.103 4.380 4.480 0.004 0.000 0.263 216 M C 2.236 178.555 176.300 0.030 0.000 1.063 216 M CA 1.453 56.772 55.300 0.032 0.000 1.110 216 M CB -0.487 32.136 32.600 0.038 0.000 1.374 216 M HN 0.507 nan 8.290 nan 0.000 0.411 217 G N -0.322 108.499 108.800 0.036 0.000 2.402 217 G HA2 -0.091 3.872 3.960 0.004 0.000 0.216 217 G HA3 -0.091 3.872 3.960 0.004 0.000 0.216 217 G C 1.639 176.553 174.900 0.024 0.000 1.162 217 G CA 0.833 45.949 45.100 0.026 0.000 0.777 217 G HN 0.534 nan 8.290 nan 0.000 0.539 218 A N 0.269 123.110 122.820 0.035 0.000 1.908 218 A HA 0.040 4.363 4.320 0.004 0.000 0.218 218 A C 2.592 180.199 177.584 0.037 0.000 1.181 218 A CA 1.840 53.905 52.037 0.047 0.000 0.627 218 A CB -0.661 18.382 19.000 0.072 0.000 0.818 218 A HN 0.254 nan 8.150 nan 0.000 0.445 219 V N 0.122 120.050 119.914 0.024 0.000 2.343 219 V HA -0.278 3.845 4.120 0.004 0.000 0.247 219 V C 2.420 178.529 176.094 0.025 0.000 1.051 219 V CA 2.260 64.569 62.300 0.014 0.000 1.036 219 V CB -0.827 30.997 31.823 0.002 0.000 0.654 219 V HN 0.627 nan 8.190 nan 0.000 0.451 220 E N 0.157 120.374 120.200 0.027 0.000 2.058 220 E HA -0.238 4.115 4.350 0.004 0.000 0.194 220 E C 2.342 178.970 176.600 0.047 0.000 0.997 220 E CA 1.441 57.859 56.400 0.029 0.000 0.801 220 E CB -0.305 29.409 29.700 0.022 0.000 0.746 220 E HN 0.614 nan 8.360 nan 0.000 0.450 221 A N 1.102 123.958 122.820 0.061 0.000 1.898 221 A HA -0.143 4.179 4.320 0.004 0.000 0.216 221 A C 2.211 179.900 177.584 0.176 0.000 1.181 221 A CA 0.956 53.065 52.037 0.119 0.000 0.620 221 A CB -0.637 18.413 19.000 0.083 0.000 0.819 221 A HN 0.116 nan 8.150 nan 0.000 0.442 222 L N -0.396 120.889 121.223 0.103 0.000 2.012 222 L HA -0.247 4.095 4.340 0.004 0.000 0.210 222 L C 2.612 179.539 176.870 0.096 0.000 1.073 222 L CA 1.873 56.768 54.840 0.093 0.000 0.748 222 L CB -0.459 41.625 42.059 0.042 0.000 0.891 222 L HN 0.354 nan 8.230 nan 0.000 0.431 223 K N -0.036 120.401 120.400 0.062 0.000 2.057 223 K HA -0.164 4.159 4.320 0.004 0.000 0.207 223 K C 2.246 178.868 176.600 0.036 0.000 1.049 223 K CA 1.382 57.695 56.287 0.042 0.000 0.931 223 K CB -0.354 32.161 32.500 0.025 0.000 0.714 223 K HN 0.304 nan 8.250 nan 0.000 0.440 224 A N 1.450 124.291 122.820 0.035 0.000 1.940 224 A HA -0.190 4.132 4.320 0.004 0.000 0.219 224 A C 1.613 179.134 177.584 -0.106 0.000 1.176 224 A CA 1.414 53.427 52.037 -0.039 0.000 0.631 224 A CB -0.620 18.347 19.000 -0.055 0.000 0.814 224 A HN 0.340 nan 8.150 nan 0.000 0.446 225 H N -1.651 117.425 119.070 0.010 0.000 2.526 225 H HA 0.039 4.597 4.556 0.004 0.000 0.274 225 H C 0.444 175.781 175.328 0.014 0.000 0.999 225 H CA 0.451 56.507 56.048 0.013 0.000 1.157 225 H CB 0.097 29.871 29.762 0.020 0.000 1.407 225 H HN 0.554 nan 8.280 nan 0.000 0.568 226 N N 1.429 120.184 118.700 0.093 0.000 2.735 226 N HA -0.171 4.572 4.740 0.004 0.000 0.248 226 N C -0.359 175.193 175.510 0.070 0.000 1.083 226 N CA 0.398 53.486 53.050 0.063 0.000 0.703 226 N CB -0.764 37.750 38.487 0.044 0.000 1.005 226 N HN 0.217 nan 8.380 nan 0.000 0.550 227 K N -0.166 120.282 120.400 0.080 0.000 3.135 227 K HA 0.292 4.614 4.320 0.004 0.000 0.210 227 K C 0.202 176.820 176.600 0.030 0.000 1.176 227 K CA -0.172 56.148 56.287 0.055 0.000 1.064 227 K CB 0.094 32.626 32.500 0.053 0.000 1.009 227 K HN 0.115 nan 8.250 nan 0.000 0.472 228 S N 0.061 115.779 115.700 0.030 0.000 2.803 228 S HA -0.002 4.471 4.470 0.004 0.000 0.228 228 S C 1.310 175.918 174.600 0.014 0.000 0.953 228 S CA 0.143 58.351 58.200 0.015 0.000 0.983 228 S CB 0.051 63.262 63.200 0.019 0.000 0.784 228 S HN 0.197 nan 8.310 nan 0.000 0.498 229 S N 0.912 116.621 115.700 0.016 0.000 2.524 229 S HA 0.345 4.818 4.470 0.004 0.000 0.215 229 S C 0.468 175.033 174.600 -0.058 0.000 0.986 229 S CA -0.337 57.884 58.200 0.036 0.000 0.911 229 S CB 0.062 63.306 63.200 0.073 0.000 0.805 229 S HN 0.426 nan 8.310 nan 0.000 0.501 230 I N 4.586 125.092 120.570 -0.107 0.000 2.337 230 I HA 0.276 4.449 4.170 0.004 0.000 0.291 230 I C -2.157 173.783 176.117 -0.294 0.000 1.046 230 I CA -2.179 58.993 61.300 -0.212 0.000 1.324 230 I CB 1.097 39.033 38.000 -0.107 0.000 1.409 230 I HN 0.127 nan 8.210 nan 0.000 0.494 231 P HA 0.199 nan 4.420 nan 0.000 0.274 231 P C -0.803 176.306 177.300 -0.319 0.000 1.231 231 P CA -0.193 62.582 63.100 -0.541 0.000 0.790 231 P CB 1.600 32.683 31.700 -1.027 0.000 0.951 232 V N 2.934 122.620 119.914 -0.380 0.000 2.540 232 V HA 0.430 4.552 4.120 0.004 0.000 0.302 232 V C -0.351 175.495 176.094 -0.412 0.000 1.035 232 V CA -0.344 61.827 62.300 -0.214 0.000 0.873 232 V CB 1.117 32.868 31.823 -0.120 0.000 0.992 232 V HN 0.360 nan 8.190 nan 0.000 0.428 233 F N 2.021 121.939 119.950 -0.053 0.000 2.508 233 F HA 0.888 5.417 4.527 0.004 0.000 0.325 233 F C 0.761 176.545 175.800 -0.026 0.000 1.090 233 F CA -0.381 57.592 58.000 -0.045 0.000 0.945 233 F CB 2.323 41.295 39.000 -0.046 0.000 1.156 233 F HN 0.645 nan 8.300 nan 0.000 0.463 234 G N 0.528 109.407 108.800 0.131 0.000 3.105 234 G HA2 0.737 4.699 3.960 0.004 0.000 0.277 234 G HA3 0.737 4.699 3.960 0.004 0.000 0.277 234 G C -2.003 172.926 174.900 0.047 0.000 1.375 234 G CA -0.940 44.207 45.100 0.078 0.000 0.962 234 G HN 0.486 nan 8.290 nan 0.000 0.541 235 V N 0.078 120.003 119.914 0.018 0.000 2.733 235 V HA 0.629 4.752 4.120 0.004 0.000 0.306 235 V C -0.557 175.504 176.094 -0.055 0.000 1.084 235 V CA -0.344 61.934 62.300 -0.036 0.000 0.905 235 V CB 1.995 33.770 31.823 -0.081 0.000 1.010 235 V HN 0.922 nan 8.190 nan 0.000 0.424 236 D N 2.979 123.346 120.400 -0.054 0.000 4.144 236 D HA -0.073 4.569 4.640 0.004 0.000 0.171 236 D C 0.901 177.221 176.300 0.033 0.000 0.408 236 D CA 0.969 54.930 54.000 -0.065 0.000 0.649 236 D CB -0.708 40.050 40.800 -0.069 0.000 1.612 236 D HN 1.520 nan 8.370 nan 0.000 0.293 237 A N 1.082 123.904 122.820 0.003 0.000 2.846 237 A HA -0.226 4.096 4.320 0.004 0.000 0.287 237 A C 0.440 178.057 177.584 0.056 0.000 1.469 237 A CA 1.018 53.048 52.037 -0.011 0.000 0.757 237 A CB -2.379 16.566 19.000 -0.092 0.000 1.033 237 A HN 0.401 nan 8.150 nan 0.000 0.516 238 L N -1.378 119.894 121.223 0.082 0.000 2.506 238 L HA 0.033 4.376 4.340 0.004 0.000 0.281 238 L C -0.480 176.427 176.870 0.062 0.000 1.228 238 L CA -0.888 54.008 54.840 0.094 0.000 0.850 238 L CB 0.058 42.173 42.059 0.093 0.000 1.110 238 L HN 0.165 nan 8.230 nan 0.000 0.496 239 P HA -0.182 nan 4.420 nan 0.000 0.216 239 P C 1.008 178.332 177.300 0.040 0.000 1.153 239 P CA 1.221 64.351 63.100 0.051 0.000 0.858 239 P CB 0.249 31.975 31.700 0.044 0.000 0.789 240 E N -0.609 119.614 120.200 0.038 0.000 2.153 240 E HA -0.112 4.241 4.350 0.004 0.000 0.194 240 E C 2.082 178.697 176.600 0.024 0.000 0.988 240 E CA 1.418 57.836 56.400 0.030 0.000 0.811 240 E CB -0.886 28.833 29.700 0.032 0.000 0.746 240 E HN 0.193 nan 8.360 nan 0.000 0.466 241 A N 0.397 123.231 122.820 0.024 0.000 1.930 241 A HA -0.045 4.278 4.320 0.004 0.000 0.215 241 A C 2.089 179.672 177.584 -0.001 0.000 1.176 241 A CA 0.685 52.727 52.037 0.008 0.000 0.632 241 A CB -0.443 18.562 19.000 0.009 0.000 0.819 241 A HN 0.171 nan 8.150 nan 0.000 0.445 242 L N -0.612 120.617 121.223 0.010 0.000 2.131 242 L HA -0.192 4.151 4.340 0.004 0.000 0.210 242 L C 3.046 179.929 176.870 0.022 0.000 1.092 242 L CA 0.959 55.808 54.840 0.015 0.000 0.759 242 L CB -0.608 41.476 42.059 0.041 0.000 0.903 242 L HN 0.439 nan 8.230 nan 0.000 0.435 243 A N 0.405 123.239 122.820 0.023 0.000 1.902 243 A HA -0.160 4.162 4.320 0.004 0.000 0.217 243 A C 2.251 179.841 177.584 0.011 0.000 1.181 243 A CA 1.461 53.510 52.037 0.021 0.000 0.623 243 A CB -0.600 18.413 19.000 0.021 0.000 0.818 243 A HN 0.375 nan 8.150 nan 0.000 0.443 244 L N -0.750 120.474 121.223 0.001 0.000 2.072 244 L HA -0.111 4.231 4.340 0.004 0.000 0.205 244 L C 2.462 179.316 176.870 -0.027 0.000 1.079 244 L CA 0.769 55.601 54.840 -0.013 0.000 0.752 244 L CB -0.612 41.434 42.059 -0.022 0.000 0.906 244 L HN 0.212 nan 8.230 nan 0.000 0.436 245 V N 0.386 120.282 119.914 -0.031 0.000 2.392 245 V HA -0.335 3.788 4.120 0.004 0.000 0.249 245 V C 2.620 178.711 176.094 -0.004 0.000 1.059 245 V CA 1.939 64.216 62.300 -0.038 0.000 1.051 245 V CB -0.577 31.227 31.823 -0.033 0.000 0.658 245 V HN 0.455 nan 8.190 nan 0.000 0.455 246 K N 0.621 121.029 120.400 0.013 0.000 2.057 246 K HA -0.174 4.149 4.320 0.004 0.000 0.206 246 K C 2.314 178.928 176.600 0.023 0.000 1.050 246 K CA 1.788 58.091 56.287 0.028 0.000 0.935 246 K CB -0.203 32.317 32.500 0.033 0.000 0.715 246 K HN 0.609 nan 8.250 nan 0.000 0.439 247 S N -1.070 114.638 115.700 0.014 0.000 2.522 247 S HA 0.067 4.540 4.470 0.004 0.000 0.227 247 S C 1.314 175.922 174.600 0.013 0.000 0.986 247 S CA 0.760 58.969 58.200 0.015 0.000 0.929 247 S CB 0.101 63.308 63.200 0.011 0.000 0.769 247 S HN 0.566 nan 8.310 nan 0.000 0.529 248 G N 0.471 109.273 108.800 0.003 0.000 2.143 248 G HA2 -0.205 3.758 3.960 0.004 0.000 0.249 248 G HA3 -0.205 3.758 3.960 0.004 0.000 0.249 248 G C 0.868 175.755 174.900 -0.022 0.000 0.981 248 G CA 0.147 45.248 45.100 0.001 0.000 0.665 248 G HN 1.221 nan 8.290 nan 0.000 0.528 249 A N -0.910 121.891 122.820 -0.032 0.000 2.067 249 A HA 0.627 4.949 4.320 0.004 0.000 0.217 249 A C 1.277 178.805 177.584 -0.093 0.000 1.156 249 A CA 1.532 53.543 52.037 -0.044 0.000 0.683 249 A CB 0.030 19.016 19.000 -0.024 0.000 0.808 249 A HN 0.585 nan 8.150 nan 0.000 0.455 250 M N -2.048 117.480 119.600 -0.121 0.000 2.535 250 M HA 0.512 4.995 4.480 0.004 0.000 0.314 250 M C 0.760 176.883 176.300 -0.295 0.000 1.153 250 M CA -0.239 54.932 55.300 -0.215 0.000 0.924 250 M CB 2.299 34.803 32.600 -0.160 0.000 1.710 250 M HN 0.101 nan 8.290 nan 0.000 0.451 251 A N 1.666 124.142 122.820 -0.573 0.000 2.095 251 A HA 0.612 4.935 4.320 0.004 0.000 0.212 251 A C 0.716 177.931 177.584 -0.616 0.000 1.162 251 A CA 0.838 52.474 52.037 -0.667 0.000 0.753 251 A CB 0.149 18.545 19.000 -1.007 0.000 0.840 251 A HN 0.903 nan 8.150 nan 0.000 0.468 252 G N -2.933 105.578 108.800 -0.482 0.000 2.489 252 G HA2 0.500 4.462 3.960 0.004 0.000 0.291 252 G HA3 0.500 4.462 3.960 0.004 0.000 0.291 252 G C -0.899 173.994 174.900 -0.011 0.000 1.487 252 G CA 0.417 45.447 45.100 -0.117 0.000 0.795 252 G HN 0.572 nan 8.290 nan 0.000 0.513 253 T N -2.124 112.439 114.554 0.015 0.000 2.648 253 T HA 0.679 5.031 4.350 0.004 0.000 0.304 253 T C -1.819 172.865 174.700 -0.027 0.000 1.312 253 T CA -0.131 61.971 62.100 0.004 0.000 1.023 253 T CB 1.622 70.470 68.868 -0.033 0.000 1.612 253 T HN 1.212 nan 8.240 nan 0.000 0.487 254 V N 2.588 122.474 119.914 -0.046 0.000 2.569 254 V HA 0.523 4.645 4.120 0.004 0.000 0.301 254 V C -0.461 175.628 176.094 -0.009 0.000 1.044 254 V CA -0.896 61.378 62.300 -0.042 0.000 0.874 254 V CB 1.373 33.153 31.823 -0.071 0.000 1.002 254 V HN 0.886 nan 8.190 nan 0.000 0.424 255 L N 4.614 125.814 121.223 -0.038 0.000 2.534 255 L HA 0.317 4.660 4.340 0.004 0.000 0.271 255 L C 0.201 177.178 176.870 0.178 0.000 1.178 255 L CA 0.870 55.723 54.840 0.022 0.000 0.907 255 L CB 0.136 42.187 42.059 -0.014 0.000 1.164 255 L HN 0.737 nan 8.230 nan 0.000 0.482 256 N N 3.401 122.192 118.700 0.153 0.000 2.437 256 N HA 0.111 4.853 4.740 0.004 0.000 0.259 256 N C -1.006 174.634 175.510 0.217 0.000 0.983 256 N CA -0.409 52.697 53.050 0.094 0.000 0.937 256 N CB 0.721 39.060 38.487 -0.247 0.000 1.122 256 N HN 0.547 nan 8.380 nan 0.000 0.499 257 D N 3.399 123.863 120.400 0.107 0.000 2.455 257 D HA 0.179 4.822 4.640 0.004 0.000 0.234 257 D C 0.919 177.330 176.300 0.186 0.000 1.224 257 D CA -0.155 53.932 54.000 0.144 0.000 0.999 257 D CB 0.318 41.163 40.800 0.076 0.000 1.072 257 D HN 0.600 nan 8.370 nan 0.000 0.514 258 A N 4.354 127.305 122.820 0.218 0.000 1.902 258 A HA -0.209 4.114 4.320 0.004 0.000 0.217 258 A C 2.056 179.629 177.584 -0.019 0.000 1.181 258 A CA 0.871 52.913 52.037 0.008 0.000 0.623 258 A CB -0.186 18.645 19.000 -0.282 0.000 0.818 258 A HN 0.489 nan 8.150 nan 0.000 0.443 259 N N 0.680 119.391 118.700 0.019 0.000 2.104 259 N HA -0.136 4.607 4.740 0.004 0.000 0.190 259 N C 1.346 176.889 175.510 0.055 0.000 1.024 259 N CA 1.498 54.558 53.050 0.017 0.000 0.853 259 N CB -0.469 38.038 38.487 0.033 0.000 1.008 259 N HN 0.481 nan 8.380 nan 0.000 0.424 260 N N 1.137 119.899 118.700 0.104 0.000 2.300 260 N HA -0.033 4.710 4.740 0.004 0.000 0.179 260 N C 1.689 177.227 175.510 0.047 0.000 1.016 260 N CA 0.490 53.661 53.050 0.202 0.000 0.876 260 N CB -0.085 38.572 38.487 0.284 0.000 0.979 260 N HN 0.435 nan 8.380 nan 0.000 0.432 261 Q N 0.623 120.415 119.800 -0.013 0.000 2.124 261 Q HA -0.009 4.333 4.340 0.004 0.000 0.202 261 Q C 2.057 177.965 176.000 -0.154 0.000 0.977 261 Q CA 1.539 57.282 55.803 -0.100 0.000 0.850 261 Q CB -0.096 28.648 28.738 0.009 0.000 0.901 261 Q HN 0.350 nan 8.270 nan 0.000 0.429 262 A N 1.401 124.159 122.820 -0.103 0.000 1.873 262 A HA -0.217 4.106 4.320 0.004 0.000 0.215 262 A C 2.009 179.524 177.584 -0.115 0.000 1.186 262 A CA 1.533 53.485 52.037 -0.142 0.000 0.616 262 A CB -0.415 18.516 19.000 -0.115 0.000 0.823 262 A HN 0.187 nan 8.150 nan 0.000 0.442 263 K N -0.385 120.000 120.400 -0.025 0.000 2.026 263 K HA -0.115 4.208 4.320 0.004 0.000 0.208 263 K C 2.203 178.815 176.600 0.021 0.000 1.048 263 K CA 1.244 57.594 56.287 0.104 0.000 0.929 263 K CB -0.317 32.362 32.500 0.299 0.000 0.713 263 K HN 0.378 nan 8.250 nan 0.000 0.439 264 A N 0.517 123.082 122.820 -0.425 0.000 1.877 264 A HA -0.137 4.185 4.320 0.004 0.000 0.216 264 A C 2.185 179.414 177.584 -0.592 0.000 1.186 264 A CA 2.175 53.543 52.037 -1.115 0.000 0.620 264 A CB -1.038 16.915 19.000 -1.744 0.000 0.822 264 A HN 0.417 nan 8.150 nan 0.000 0.443 265 T N -0.821 113.462 114.554 -0.452 0.000 2.684 265 T HA -0.174 4.178 4.350 0.004 0.000 0.267 265 T C 1.632 176.142 174.700 -0.318 0.000 1.036 265 T CA 1.755 63.596 62.100 -0.432 0.000 1.148 265 T CB -0.409 68.057 68.868 -0.669 0.000 0.863 265 T HN 0.488 nan 8.240 nan 0.000 0.436 266 F N 2.016 121.771 119.950 -0.325 0.000 2.113 266 F HA -0.087 4.443 4.527 0.004 0.000 0.297 266 F C 2.027 177.734 175.800 -0.155 0.000 1.103 266 F CA 1.275 59.144 58.000 -0.218 0.000 1.248 266 F CB -0.231 38.676 39.000 -0.156 0.000 0.999 266 F HN 0.020 nan 8.300 nan 0.000 0.475 267 D N 0.516 120.962 120.400 0.076 0.000 2.104 267 D HA -0.171 4.472 4.640 0.004 0.000 0.194 267 D C 2.233 178.448 176.300 -0.142 0.000 0.994 267 D CA 1.403 55.438 54.000 0.058 0.000 0.830 267 D CB -0.477 40.491 40.800 0.280 0.000 0.959 267 D HN 0.236 nan 8.370 nan 0.000 0.452 268 L N 0.789 121.872 121.223 -0.232 0.000 2.056 268 L HA -0.032 4.311 4.340 0.004 0.000 0.207 268 L C 2.407 179.068 176.870 -0.349 0.000 1.078 268 L CA 1.281 55.941 54.840 -0.300 0.000 0.749 268 L CB -0.932 40.911 42.059 -0.361 0.000 0.901 268 L HN -0.053 nan 8.230 nan 0.000 0.433 269 A N -0.738 121.862 122.820 -0.367 0.000 1.902 269 A HA -0.259 4.063 4.320 0.004 0.000 0.217 269 A C 2.435 179.796 177.584 -0.371 0.000 1.181 269 A CA 1.976 53.798 52.037 -0.358 0.000 0.623 269 A CB -0.491 18.295 19.000 -0.356 0.000 0.818 269 A HN 0.388 nan 8.150 nan 0.000 0.443 270 K N -0.527 119.581 120.400 -0.486 0.000 2.057 270 K HA -0.165 4.158 4.320 0.004 0.000 0.206 270 K C 1.747 178.196 176.600 -0.253 0.000 1.050 270 K CA 1.400 57.425 56.287 -0.437 0.000 0.935 270 K CB -0.220 31.931 32.500 -0.582 0.000 0.715 270 K HN 0.392 nan 8.250 nan 0.000 0.439 271 N N 1.149 119.719 118.700 -0.217 0.000 2.069 271 N HA -0.160 4.582 4.740 0.004 0.000 0.191 271 N C 1.900 177.314 175.510 -0.160 0.000 1.031 271 N CA 1.200 54.159 53.050 -0.152 0.000 0.852 271 N CB -0.237 38.173 38.487 -0.127 0.000 1.018 271 N HN 0.208 nan 8.380 nan 0.000 0.423 272 L N 0.577 121.672 121.223 -0.214 0.000 2.141 272 L HA -0.042 4.301 4.340 0.004 0.000 0.209 272 L C 2.370 179.156 176.870 -0.140 0.000 1.094 272 L CA 0.817 55.540 54.840 -0.196 0.000 0.763 272 L CB -0.410 41.485 42.059 -0.274 0.000 0.908 272 L HN 0.093 nan 8.230 nan 0.000 0.437 273 A N 0.012 122.741 122.820 -0.152 0.000 1.972 273 A HA -0.206 4.116 4.320 0.004 0.000 0.219 273 A C 1.982 179.513 177.584 -0.088 0.000 1.169 273 A CA 1.544 53.511 52.037 -0.116 0.000 0.635 273 A CB -0.354 18.562 19.000 -0.140 0.000 0.810 273 A HN 0.472 nan 8.150 nan 0.000 0.446 274 E N -1.328 118.816 120.200 -0.093 0.000 2.476 274 E HA 0.297 4.649 4.350 0.004 0.000 0.191 274 E C 0.970 177.538 176.600 -0.053 0.000 1.064 274 E CA 0.207 56.567 56.400 -0.065 0.000 0.866 274 E CB -0.129 29.533 29.700 -0.064 0.000 0.952 274 E HN 0.706 nan 8.360 nan 0.000 0.492 275 G N 2.036 110.800 108.800 -0.059 0.000 2.160 275 G HA2 -0.331 3.631 3.960 0.004 0.000 0.251 275 G HA3 -0.331 3.631 3.960 0.004 0.000 0.251 275 G C 0.032 174.907 174.900 -0.043 0.000 1.008 275 G CA 0.523 45.596 45.100 -0.045 0.000 0.724 275 G HN 0.189 nan 8.290 nan 0.000 0.514 276 K N -0.226 120.140 120.400 -0.057 0.000 2.168 276 K HA 0.603 4.926 4.320 0.004 0.000 0.239 276 K C 1.082 177.650 176.600 -0.052 0.000 0.999 276 K CA -0.419 55.841 56.287 -0.046 0.000 0.900 276 K CB 0.951 33.424 32.500 -0.044 0.000 1.111 276 K HN 0.290 nan 8.250 nan 0.000 0.452 277 G N -0.004 108.778 108.800 -0.030 0.000 2.353 277 G HA2 0.148 4.110 3.960 0.004 0.000 0.239 277 G HA3 0.148 4.110 3.960 0.004 0.000 0.239 277 G C 0.891 175.758 174.900 -0.055 0.000 1.295 277 G CA 0.152 45.240 45.100 -0.020 0.000 0.884 277 G HN 0.665 nan 8.290 nan 0.000 0.537 278 A N 2.371 125.133 122.820 -0.096 0.000 2.024 278 A HA 0.145 4.468 4.320 0.004 0.000 0.220 278 A C 2.407 179.948 177.584 -0.072 0.000 1.164 278 A CA 2.231 54.145 52.037 -0.206 0.000 0.643 278 A CB -0.112 18.618 19.000 -0.450 0.000 0.806 278 A HN 1.405 nan 8.150 nan 0.000 0.451 279 A N -0.705 122.127 122.820 0.020 0.000 2.387 279 A HA 0.323 4.645 4.320 0.004 0.000 0.234 279 A C 0.405 178.033 177.584 0.073 0.000 1.253 279 A CA 0.236 52.333 52.037 0.101 0.000 0.894 279 A CB -0.392 18.688 19.000 0.133 0.000 0.963 279 A HN 0.418 nan 8.150 nan 0.000 0.508 280 D N 0.023 120.441 120.400 0.030 0.000 2.533 280 D HA 0.301 4.944 4.640 0.004 0.000 0.236 280 D C 1.438 177.753 176.300 0.025 0.000 1.137 280 D CA 1.881 55.892 54.000 0.018 0.000 0.867 280 D CB 0.167 40.966 40.800 -0.002 0.000 1.170 280 D HN 0.571 nan 8.370 nan 0.000 0.474 281 G N 2.533 111.341 108.800 0.014 0.000 2.168 281 G HA2 -0.248 3.715 3.960 0.004 0.000 0.257 281 G HA3 -0.248 3.715 3.960 0.004 0.000 0.257 281 G C 0.460 175.360 174.900 0.000 0.000 0.997 281 G CA 0.970 46.073 45.100 0.005 0.000 0.708 281 G HN 0.990 nan 8.290 nan 0.000 0.520 282 T N -3.525 111.032 114.554 0.005 0.000 2.907 282 T HA 0.729 5.081 4.350 0.004 0.000 0.290 282 T C 0.908 175.535 174.700 -0.121 0.000 1.066 282 T CA 0.592 62.657 62.100 -0.058 0.000 1.012 282 T CB 1.774 70.694 68.868 0.087 0.000 1.184 282 T HN 1.135 nan 8.240 nan 0.000 0.522 283 S N -1.271 114.245 115.700 -0.306 0.000 2.574 283 S HA 0.249 4.721 4.470 0.004 0.000 0.242 283 S C -0.383 174.072 174.600 -0.241 0.000 0.982 283 S CA -1.089 56.964 58.200 -0.245 0.000 0.977 283 S CB -0.821 62.229 63.200 -0.250 0.000 0.814 283 S HN 0.704 nan 8.310 nan 0.000 0.464 284 W N 2.496 123.796 121.300 0.001 0.000 2.210 284 W HA 0.300 4.961 4.660 0.002 0.000 0.330 284 W C 0.813 177.341 176.519 0.015 0.000 1.334 284 W CA -0.800 56.549 57.345 0.005 0.000 1.227 284 W CB 0.547 30.008 29.460 0.001 0.000 1.178 284 W HN 0.134 nan 8.180 nan 0.000 0.560 285 K N 5.213 125.779 120.400 0.277 0.000 2.184 285 K HA 0.286 4.608 4.320 0.004 0.000 0.259 285 K C -0.557 176.145 176.600 0.171 0.000 1.119 285 K CA -0.304 56.086 56.287 0.171 0.000 0.991 285 K CB -0.363 32.211 32.500 0.124 0.000 1.522 285 K HN 0.447 nan 8.250 nan 0.000 0.405 286 I N 3.357 124.027 120.570 0.167 0.000 2.441 286 I HA 0.096 4.268 4.170 0.004 0.000 0.287 286 I C -0.043 176.141 176.117 0.111 0.000 1.049 286 I CA -0.096 61.292 61.300 0.147 0.000 1.381 286 I CB 0.932 39.039 38.000 0.178 0.000 1.409 286 I HN 0.480 nan 8.210 nan 0.000 0.523 287 E N 6.146 126.402 120.200 0.093 0.000 2.220 287 E HA 0.248 4.601 4.350 0.004 0.000 0.256 287 E C -0.716 175.911 176.600 0.045 0.000 0.881 287 E CA -0.733 55.706 56.400 0.065 0.000 0.766 287 E CB 1.123 30.860 29.700 0.063 0.000 1.187 287 E HN 0.484 nan 8.360 nan 0.000 0.419 288 N N 3.712 122.424 118.700 0.021 0.000 2.714 288 N HA -0.241 4.502 4.740 0.004 0.000 0.252 288 N C -0.655 174.825 175.510 -0.051 0.000 1.014 288 N CA 1.285 54.325 53.050 -0.015 0.000 0.735 288 N CB -0.698 37.785 38.487 -0.007 0.000 0.924 288 N HN 0.793 nan 8.380 nan 0.000 0.540 289 K N -2.812 117.549 120.400 -0.064 0.000 3.391 289 K HA -0.203 4.120 4.320 0.004 0.000 0.307 289 K C -0.130 176.502 176.600 0.053 0.000 1.304 289 K CA 1.055 57.237 56.287 -0.174 0.000 0.904 289 K CB -1.468 30.652 32.500 -0.633 0.000 1.293 289 K HN 0.486 nan 8.250 nan 0.000 0.470 290 I N 0.915 121.546 120.570 0.103 0.000 2.545 290 I HA 0.323 4.495 4.170 0.004 0.000 0.292 290 I C -0.057 176.129 176.117 0.116 0.000 1.040 290 I CA -1.208 60.185 61.300 0.154 0.000 1.068 290 I CB 2.311 40.411 38.000 0.166 0.000 1.251 290 I HN -0.252 nan 8.210 nan 0.000 0.424 291 V N 6.412 126.364 119.914 0.062 0.000 2.495 291 V HA 0.554 4.676 4.120 0.004 0.000 0.298 291 V C -0.224 175.869 176.094 -0.003 0.000 1.031 291 V CA -0.647 61.660 62.300 0.011 0.000 0.871 291 V CB 1.943 33.690 31.823 -0.127 0.000 0.988 291 V HN 0.664 nan 8.190 nan 0.000 0.432 292 R N 3.037 123.564 120.500 0.045 0.000 2.599 292 R HA 0.791 5.133 4.340 0.004 0.000 0.295 292 R C -1.648 174.672 176.300 0.034 0.000 0.963 292 R CA -0.774 55.349 56.100 0.037 0.000 0.883 292 R CB 2.554 32.898 30.300 0.074 0.000 1.171 292 R HN 0.468 nan 8.270 nan 0.000 0.450 293 V N 3.885 123.786 119.914 -0.023 0.000 2.409 293 V HA 0.317 4.439 4.120 0.004 0.000 0.291 293 V C -2.173 173.854 176.094 -0.113 0.000 1.020 293 V CA -2.223 60.067 62.300 -0.017 0.000 0.848 293 V CB 1.832 33.643 31.823 -0.021 0.000 0.990 293 V HN 0.630 nan 8.190 nan 0.000 0.430 294 P HA 0.207 nan 4.420 nan 0.000 0.269 294 P C -1.071 176.186 177.300 -0.072 0.000 1.209 294 P CA 0.050 63.140 63.100 -0.016 0.000 0.776 294 P CB 0.306 32.040 31.700 0.058 0.000 0.876 295 Y N 0.015 120.347 120.300 0.053 0.000 2.374 295 Y HA 0.505 5.057 4.550 0.004 0.000 0.322 295 Y C 0.506 176.442 175.900 0.060 0.000 1.275 295 Y CA -0.281 57.845 58.100 0.043 0.000 1.307 295 Y CB 1.010 39.477 38.460 0.012 0.000 1.282 295 Y HN 0.008 nan 8.280 nan 0.000 0.509 296 V N 0.852 120.912 119.914 0.243 0.000 2.733 296 V HA 0.514 4.636 4.120 0.004 0.000 0.306 296 V C 0.099 176.253 176.094 0.099 0.000 1.084 296 V CA -1.227 61.184 62.300 0.185 0.000 0.905 296 V CB 1.727 33.702 31.823 0.253 0.000 1.010 296 V HN 0.958 nan 8.190 nan 0.000 0.424 297 G N 2.455 111.310 108.800 0.092 0.000 2.491 297 G HA2 0.504 4.466 3.960 0.004 0.000 0.242 297 G HA3 0.504 4.466 3.960 0.004 0.000 0.242 297 G C -0.737 174.164 174.900 0.002 0.000 1.266 297 G CA -0.104 45.024 45.100 0.046 0.000 0.844 297 G HN 0.653 nan 8.290 nan 0.000 0.571 298 V N 3.340 123.211 119.914 -0.072 0.000 2.638 298 V HA 0.562 4.684 4.120 0.004 0.000 0.306 298 V C -0.806 175.292 176.094 0.006 0.000 1.052 298 V CA -0.688 61.524 62.300 -0.147 0.000 0.885 298 V CB 1.738 33.268 31.823 -0.488 0.000 0.999 298 V HN 1.058 nan 8.190 nan 0.000 0.424 299 D N 3.005 123.465 120.400 0.099 0.000 2.895 299 D HA 0.291 4.934 4.640 0.004 0.000 0.320 299 D C 0.715 177.100 176.300 0.143 0.000 1.249 299 D CA -0.807 53.269 54.000 0.127 0.000 0.997 299 D CB 1.211 42.174 40.800 0.273 0.000 1.430 299 D HN 0.140 nan 8.370 nan 0.000 0.558 300 K N -0.603 119.887 120.400 0.151 0.000 2.211 300 K HA -0.112 4.211 4.320 0.004 0.000 0.204 300 K C 0.940 177.621 176.600 0.134 0.000 1.047 300 K CA 1.740 58.105 56.287 0.130 0.000 0.935 300 K CB -0.280 32.301 32.500 0.134 0.000 0.728 300 K HN 0.310 nan 8.250 nan 0.000 0.452 301 D N -0.094 120.398 120.400 0.153 0.000 2.194 301 D HA -0.092 4.550 4.640 0.004 0.000 0.204 301 D C 0.851 177.227 176.300 0.127 0.000 0.964 301 D CA 1.065 55.138 54.000 0.121 0.000 0.846 301 D CB -0.121 40.742 40.800 0.106 0.000 0.962 301 D HN 0.461 nan 8.370 nan 0.000 0.490 302 N N 0.239 119.046 118.700 0.178 0.000 2.187 302 N HA -0.020 4.722 4.740 0.004 0.000 0.212 302 N C 1.517 177.202 175.510 0.293 0.000 1.152 302 N CA -0.194 52.984 53.050 0.213 0.000 0.872 302 N CB -0.287 38.364 38.487 0.274 0.000 1.025 302 N HN -0.005 nan 8.380 nan 0.000 0.514 303 L N 1.854 123.229 121.223 0.254 0.000 2.064 303 L HA -0.242 4.100 4.340 0.004 0.000 0.216 303 L C 2.181 179.204 176.870 0.255 0.000 1.077 303 L CA 2.264 57.269 54.840 0.275 0.000 0.766 303 L CB -1.174 40.978 42.059 0.155 0.000 0.890 303 L HN 0.413 nan 8.230 nan 0.000 0.435 304 S N -0.458 115.325 115.700 0.139 0.000 2.419 304 S HA -0.242 4.230 4.470 0.004 0.000 0.235 304 S C 1.543 176.152 174.600 0.014 0.000 1.019 304 S CA 1.133 59.376 58.200 0.073 0.000 0.982 304 S CB -0.919 62.306 63.200 0.042 0.000 0.789 304 S HN 0.815 nan 8.310 nan 0.000 0.490 305 E N -0.355 119.804 120.200 -0.068 0.000 2.476 305 E HA 0.107 4.460 4.350 0.004 0.000 0.191 305 E C 0.557 176.847 176.600 -0.516 0.000 1.064 305 E CA 0.093 56.312 56.400 -0.301 0.000 0.866 305 E CB -0.298 29.163 29.700 -0.399 0.000 0.952 305 E HN 0.670 nan 8.360 nan 0.000 0.492 306 F N 1.306 121.279 119.950 0.038 0.000 2.619 306 F HA 0.121 4.651 4.527 0.004 0.000 0.281 306 F C 1.467 177.288 175.800 0.036 0.000 1.065 306 F CA 0.347 58.372 58.000 0.042 0.000 1.304 306 F CB 0.401 39.431 39.000 0.051 0.000 1.059 306 F HN -0.036 nan 8.300 nan 0.000 0.648 307 T N 0.000 114.677 114.554 0.206 0.000 3.816 307 T HA 0.000 4.352 4.350 0.004 0.000 0.228 307 T CA 0.000 62.174 62.100 0.124 0.000 1.349 307 T CB 0.000 68.935 68.868 0.111 0.000 0.612 307 T HN 0.000 nan 8.240 nan 0.000 0.658