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 3er6_1_D DATA FIRST_RESID 7 DATA SEQUENCE KNLRVVALAP TGRYFASIIS SLEILETAAE FAEFQGFMTH VVTPNNRPLI DATA SEQUENCE GRGGISVQPT AQWQSFDFTN ILIIGSIGDP LESLDKIDPA LFDWIRELHL DATA SEQUENCE KGSKIVAIDT GIFVVAKAGL LQQNKAVMHS YFAHLFGELF PEIMLMTEQK DATA SEQUENCE ALIDGNVYLS SGPYSHSSVM LEIVEEYFGK HTRNLGNQFL S 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.755 176.600 0.258 0.000 0.988 7 K CA 0.000 56.442 56.287 0.258 0.000 0.838 7 K CB 0.000 32.580 32.500 0.134 0.000 1.064 8 N N -0.915 117.969 118.700 0.306 0.000 2.229 8 N HA 0.840 5.579 4.740 -0.000 0.000 0.298 8 N C -1.554 174.169 175.510 0.355 0.000 1.114 8 N CA -0.503 52.717 53.050 0.283 0.000 0.776 8 N CB 2.332 40.909 38.487 0.151 0.000 1.501 8 N HN 0.269 nan 8.380 nan 0.000 0.474 9 L N 0.988 122.413 121.223 0.336 0.000 2.445 9 L HA 0.569 4.909 4.340 -0.000 0.000 0.262 9 L C -0.770 176.032 176.870 -0.112 0.000 0.974 9 L CA -0.700 54.223 54.840 0.138 0.000 0.822 9 L CB 2.448 44.618 42.059 0.184 0.000 1.339 9 L HN 0.397 nan 8.230 nan 0.000 0.409 10 R N 1.989 122.379 120.500 -0.184 0.000 2.621 10 R HA 0.787 5.127 4.340 -0.000 0.000 0.292 10 R C -1.888 174.196 176.300 -0.360 0.000 0.969 10 R CA -0.516 55.440 56.100 -0.240 0.000 0.887 10 R CB 2.243 32.510 30.300 -0.056 0.000 1.180 10 R HN 0.410 nan 8.270 nan 0.000 0.450 11 V N 4.727 124.396 119.914 -0.408 0.000 2.448 11 V HA 0.423 4.542 4.120 -0.000 0.000 0.295 11 V C -0.480 175.461 176.094 -0.255 0.000 1.025 11 V CA -0.783 61.316 62.300 -0.335 0.000 0.859 11 V CB 1.823 33.447 31.823 -0.332 0.000 0.988 11 V HN 0.506 nan 8.190 nan 0.000 0.431 12 V N 3.760 123.513 119.914 -0.270 0.000 2.459 12 V HA 0.814 4.934 4.120 -0.000 0.000 0.295 12 V C 0.260 176.291 176.094 -0.104 0.000 1.029 12 V CA -0.440 61.711 62.300 -0.248 0.000 0.874 12 V CB 1.824 33.407 31.823 -0.400 0.000 0.985 12 V HN 0.993 nan 8.190 nan 0.000 0.438 13 A N 5.235 128.043 122.820 -0.020 0.000 2.310 13 A HA 0.757 5.077 4.320 -0.000 0.000 0.304 13 A C -0.989 176.640 177.584 0.076 0.000 1.231 13 A CA -0.491 51.557 52.037 0.020 0.000 0.799 13 A CB 0.901 19.916 19.000 0.026 0.000 1.162 13 A HN 0.810 nan 8.150 nan 0.000 0.486 14 L N 3.253 124.525 121.223 0.081 0.000 2.278 14 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 14 L C 0.330 177.234 176.870 0.058 0.000 1.072 14 L CA 0.167 55.060 54.840 0.088 0.000 0.819 14 L CB 1.060 43.179 42.059 0.100 0.000 1.176 14 L HN 0.714 nan 8.230 nan 0.000 0.435 15 A N 6.917 129.774 122.820 0.061 0.000 2.511 15 A HA 0.622 4.942 4.320 -0.000 0.000 0.340 15 A C -2.013 175.594 177.584 0.039 0.000 1.396 15 A CA -1.138 50.945 52.037 0.077 0.000 0.887 15 A CB 0.232 19.297 19.000 0.109 0.000 1.145 15 A HN 0.713 nan 8.150 nan 0.000 0.497 16 P HA -0.013 nan 4.420 nan 0.000 0.223 16 P C 0.570 177.884 177.300 0.024 0.000 1.151 16 P CA 1.435 64.539 63.100 0.007 0.000 0.787 16 P CB 0.421 32.119 31.700 -0.003 0.000 0.788 17 T N -2.562 112.031 114.554 0.065 0.000 2.993 17 T HA 0.492 4.842 4.350 -0.000 0.000 0.312 17 T C 1.100 175.847 174.700 0.079 0.000 1.115 17 T CA -0.363 61.774 62.100 0.061 0.000 1.027 17 T CB 1.027 69.949 68.868 0.091 0.000 1.116 17 T HN -0.065 nan 8.240 nan 0.000 0.464 18 G N 2.923 111.713 108.800 -0.017 0.000 2.509 18 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.218 18 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.218 18 G C 1.466 176.439 174.900 0.121 0.000 1.124 18 G CA 0.152 45.225 45.100 -0.044 0.000 0.776 18 G HN 0.663 nan 8.290 nan 0.000 0.547 19 R N -0.510 119.996 120.500 0.011 0.000 2.115 19 R HA -0.014 4.325 4.340 -0.000 0.000 0.230 19 R C -0.236 175.716 176.300 -0.580 0.000 1.111 19 R CA 0.640 56.590 56.100 -0.249 0.000 0.976 19 R CB -0.279 29.875 30.300 -0.244 0.000 0.870 19 R HN 0.470 nan 8.270 nan 0.000 0.445 20 Y N -0.259 120.185 120.300 0.240 0.000 2.517 20 Y HA 0.138 4.688 4.550 -0.001 0.000 0.346 20 Y C 0.042 176.095 175.900 0.255 0.000 1.113 20 Y CA -1.149 57.074 58.100 0.203 0.000 1.295 20 Y CB 0.287 38.819 38.460 0.120 0.000 1.094 20 Y HN -0.007 nan 8.280 nan 0.000 0.608 21 F N -1.755 118.302 119.950 0.178 0.000 2.798 21 F HA 0.572 5.098 4.527 -0.000 0.000 0.328 21 F C 1.404 177.295 175.800 0.152 0.000 1.098 21 F CA 0.194 58.276 58.000 0.136 0.000 1.172 21 F CB -0.109 38.940 39.000 0.083 0.000 1.072 21 F HN 0.192 nan 8.300 nan 0.000 0.555 22 A N 1.447 124.009 122.820 -0.430 0.000 1.948 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 22 A C 2.416 180.013 177.584 0.023 0.000 1.177 22 A CA 2.546 54.408 52.037 -0.291 0.000 0.636 22 A CB -1.318 17.612 19.000 -0.116 0.000 0.815 22 A HN 0.603 nan 8.150 nan 0.000 0.449 23 S N -0.569 115.236 115.700 0.175 0.000 2.447 23 S HA -0.055 4.414 4.470 -0.000 0.000 0.233 23 S C 1.760 176.429 174.600 0.115 0.000 1.006 23 S CA 1.129 59.458 58.200 0.214 0.000 0.957 23 S CB -0.403 62.936 63.200 0.233 0.000 0.773 23 S HN 0.370 nan 8.310 nan 0.000 0.507 24 I N 1.904 122.536 120.570 0.104 0.000 2.233 24 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 24 I C 2.265 178.445 176.117 0.104 0.000 1.093 24 I CA 0.841 62.201 61.300 0.100 0.000 1.380 24 I CB -0.955 37.140 38.000 0.158 0.000 1.067 24 I HN 0.278 nan 8.210 nan 0.000 0.413 25 I N 1.200 121.833 120.570 0.106 0.000 2.226 25 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 25 I C 2.848 179.012 176.117 0.078 0.000 1.100 25 I CA 1.683 63.037 61.300 0.089 0.000 1.374 25 I CB -1.728 36.303 38.000 0.050 0.000 1.057 25 I HN 0.259 nan 8.210 nan 0.000 0.413 26 S N 0.505 116.255 115.700 0.084 0.000 2.382 26 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 26 S C 2.141 176.816 174.600 0.125 0.000 1.027 26 S CA 1.416 59.682 58.200 0.111 0.000 0.991 26 S CB -0.758 62.524 63.200 0.137 0.000 0.823 26 S HN 0.393 nan 8.310 nan 0.000 0.469 27 S N 2.539 118.308 115.700 0.114 0.000 2.370 27 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 27 S C 1.835 176.490 174.600 0.091 0.000 1.033 27 S CA 1.526 59.783 58.200 0.096 0.000 1.011 27 S CB -0.630 62.598 63.200 0.046 0.000 0.852 27 S HN 0.472 nan 8.310 nan 0.000 0.457 28 L N 1.070 122.342 121.223 0.082 0.000 2.156 28 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 28 L C 2.551 179.466 176.870 0.076 0.000 1.095 28 L CA 1.052 55.942 54.840 0.084 0.000 0.770 28 L CB -0.577 41.520 42.059 0.063 0.000 0.914 28 L HN 0.337 nan 8.230 nan 0.000 0.439 29 E N 0.554 120.796 120.200 0.071 0.000 2.077 29 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 29 E C 2.279 178.894 176.600 0.025 0.000 0.989 29 E CA 1.275 57.705 56.400 0.050 0.000 0.800 29 E CB -0.070 29.685 29.700 0.092 0.000 0.746 29 E HN 0.464 nan 8.360 nan 0.000 0.452 30 I N 0.939 121.567 120.570 0.096 0.000 2.163 30 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 30 I C 2.375 178.492 176.117 0.001 0.000 1.081 30 I CA 0.974 62.337 61.300 0.105 0.000 1.353 30 I CB -0.206 37.903 38.000 0.182 0.000 1.054 30 I HN 0.111 nan 8.210 nan 0.000 0.407 31 L N 0.235 121.491 121.223 0.056 0.000 2.012 31 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 31 L C 2.540 179.350 176.870 -0.100 0.000 1.073 31 L CA 1.604 56.485 54.840 0.068 0.000 0.748 31 L CB -0.655 41.555 42.059 0.251 0.000 0.891 31 L HN 0.303 nan 8.230 nan 0.000 0.431 32 E N -0.635 119.551 120.200 -0.024 0.000 2.107 32 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 32 E C 2.113 178.495 176.600 -0.363 0.000 0.982 32 E CA 1.550 57.877 56.400 -0.121 0.000 0.809 32 E CB -0.082 29.625 29.700 0.012 0.000 0.756 32 E HN 0.464 nan 8.360 nan 0.000 0.459 33 T N 1.242 115.541 114.554 -0.426 0.000 2.684 33 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 33 T C 2.035 176.121 174.700 -1.024 0.000 1.036 33 T CA 1.337 62.976 62.100 -0.770 0.000 1.148 33 T CB -0.248 68.044 68.868 -0.961 0.000 0.863 33 T HN 0.250 nan 8.240 nan 0.000 0.436 34 A N 1.606 124.031 122.820 -0.659 0.000 1.883 34 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 34 A C 2.685 179.834 177.584 -0.725 0.000 1.186 34 A CA 2.066 53.829 52.037 -0.458 0.000 0.624 34 A CB -1.262 17.662 19.000 -0.128 0.000 0.822 34 A HN 0.522 nan 8.150 nan 0.000 0.444 35 A N -0.107 122.164 122.820 -0.916 0.000 1.908 35 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 35 A C 1.885 179.101 177.584 -0.613 0.000 1.181 35 A CA 1.842 53.217 52.037 -1.103 0.000 0.627 35 A CB -0.655 17.722 19.000 -1.039 0.000 0.818 35 A HN 0.681 nan 8.150 nan 0.000 0.445 36 E N -0.991 118.903 120.200 -0.511 0.000 2.085 36 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 36 E C 1.683 178.134 176.600 -0.247 0.000 0.994 36 E CA 1.383 57.565 56.400 -0.364 0.000 0.801 36 E CB -0.366 29.090 29.700 -0.407 0.000 0.743 36 E HN 0.657 nan 8.360 nan 0.000 0.453 37 F N 0.795 120.581 119.950 -0.274 0.000 2.216 37 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 37 F C 2.354 178.037 175.800 -0.195 0.000 1.085 37 F CA 0.833 58.709 58.000 -0.206 0.000 1.326 37 F CB -0.869 38.020 39.000 -0.184 0.000 1.027 37 F HN -0.010 nan 8.300 nan 0.000 0.497 38 A N -0.389 122.349 122.820 -0.135 0.000 2.206 38 A HA -0.046 4.273 4.320 -0.000 0.000 0.211 38 A C 0.943 178.506 177.584 -0.035 0.000 1.158 38 A CA 0.521 52.469 52.037 -0.148 0.000 0.761 38 A CB -0.857 17.840 19.000 -0.504 0.000 0.801 38 A HN 0.490 nan 8.150 nan 0.000 0.473 39 E N -2.275 117.895 120.200 -0.050 0.000 2.360 39 E HA -0.246 4.104 4.350 -0.000 0.000 0.238 39 E C -0.531 176.102 176.600 0.053 0.000 1.186 39 E CA 0.374 56.768 56.400 -0.010 0.000 0.719 39 E CB -1.926 27.783 29.700 0.015 0.000 1.236 39 E HN 0.600 nan 8.360 nan 0.000 0.386 40 F N 1.229 121.087 119.950 -0.153 0.000 2.411 40 F HA 0.142 4.668 4.527 -0.000 0.000 0.355 40 F C 1.410 177.203 175.800 -0.011 0.000 1.117 40 F CA -0.280 57.693 58.000 -0.046 0.000 1.139 40 F CB 0.848 39.838 39.000 -0.017 0.000 1.120 40 F HN -0.100 nan 8.300 nan 0.000 0.493 41 Q N 3.654 123.160 119.800 -0.490 0.000 2.339 41 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 41 Q C 1.363 177.129 176.000 -0.391 0.000 0.925 41 Q CA 0.719 56.318 55.803 -0.339 0.000 0.898 41 Q CB 0.455 29.058 28.738 -0.224 0.000 1.013 41 Q HN 0.886 nan 8.270 nan 0.000 0.504 42 G N 0.475 108.804 108.800 -0.784 0.000 3.782 42 G HA2 0.191 4.150 3.960 -0.000 0.000 0.288 42 G HA3 0.191 4.150 3.960 -0.000 0.000 0.288 42 G C -0.780 174.114 174.900 -0.009 0.000 1.300 42 G CA -0.305 44.578 45.100 -0.363 0.000 1.261 42 G HN 0.018 nan 8.290 nan 0.000 0.591 43 F N 1.283 121.204 119.950 -0.048 0.000 2.410 43 F HA 0.731 5.258 4.527 -0.000 0.000 0.349 43 F C 0.038 175.863 175.800 0.041 0.000 1.117 43 F CA -1.071 57.037 58.000 0.180 0.000 1.104 43 F CB 1.270 40.444 39.000 0.290 0.000 1.122 43 F HN -0.096 nan 8.300 nan 0.000 0.483 44 M N 5.319 124.712 119.600 -0.345 0.000 2.326 44 M HA 0.345 4.825 4.480 -0.000 0.000 0.292 44 M C -0.758 175.240 176.300 -0.504 0.000 1.081 44 M CA -0.629 54.492 55.300 -0.298 0.000 0.919 44 M CB 2.613 35.151 32.600 -0.104 0.000 1.634 44 M HN 0.666 nan 8.290 nan 0.000 0.451 45 T N -1.453 112.783 114.554 -0.530 0.000 2.916 45 T HA 0.707 5.057 4.350 -0.000 0.000 0.292 45 T C -1.004 173.309 174.700 -0.645 0.000 1.055 45 T CA -0.749 61.071 62.100 -0.465 0.000 1.009 45 T CB 1.848 70.574 68.868 -0.238 0.000 1.118 45 T HN 0.718 nan 8.240 nan 0.000 0.497 46 H N 0.160 119.161 119.070 -0.115 0.000 2.966 46 H HA 0.420 4.975 4.556 -0.000 0.000 0.347 46 H C -1.065 174.255 175.328 -0.012 0.000 1.048 46 H CA -0.588 55.444 56.048 -0.027 0.000 1.295 46 H CB 1.937 31.692 29.762 -0.012 0.000 1.744 46 H HN 0.520 nan 8.280 nan 0.000 0.513 47 V N 3.721 123.720 119.914 0.142 0.000 2.546 47 V HA 0.276 4.396 4.120 -0.000 0.000 0.284 47 V C 0.556 176.749 176.094 0.165 0.000 1.050 47 V CA -0.483 61.893 62.300 0.127 0.000 0.981 47 V CB 1.314 33.201 31.823 0.107 0.000 0.990 47 V HN 0.555 nan 8.190 nan 0.000 0.474 48 V N 1.731 121.740 119.914 0.158 0.000 2.962 48 V HA 0.962 5.082 4.120 -0.000 0.000 0.313 48 V C -0.307 175.854 176.094 0.112 0.000 1.099 48 V CA -0.459 61.947 62.300 0.177 0.000 0.971 48 V CB 2.163 34.155 31.823 0.282 0.000 1.028 48 V HN 0.904 nan 8.190 nan 0.000 0.430 49 T N -0.411 114.204 114.554 0.102 0.000 2.908 49 T HA 0.672 5.021 4.350 -0.000 0.000 0.290 49 T C -2.224 172.517 174.700 0.069 0.000 1.034 49 T CA -2.004 60.126 62.100 0.049 0.000 1.010 49 T CB 1.902 70.782 68.868 0.019 0.000 1.068 49 T HN 0.488 nan 8.240 nan 0.000 0.481 50 P HA -0.050 nan 4.420 nan 0.000 0.218 50 P C 0.850 178.229 177.300 0.132 0.000 1.149 50 P CA 1.005 64.051 63.100 -0.090 0.000 0.817 50 P CB -0.031 31.599 31.700 -0.118 0.000 0.785 51 N N -2.169 116.598 118.700 0.113 0.000 2.187 51 N HA 0.029 4.769 4.740 -0.000 0.000 0.212 51 N C -0.010 175.548 175.510 0.080 0.000 1.152 51 N CA -0.295 52.823 53.050 0.114 0.000 0.872 51 N CB -1.137 37.382 38.487 0.053 0.000 1.025 51 N HN -0.111 nan 8.380 nan 0.000 0.514 52 N N 0.277 119.039 118.700 0.103 0.000 2.713 52 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 52 N C -0.796 174.719 175.510 0.009 0.000 1.117 52 N CA 0.718 53.795 53.050 0.045 0.000 0.770 52 N CB -0.769 37.701 38.487 -0.028 0.000 1.137 52 N HN 0.447 nan 8.380 nan 0.000 0.566 53 R N 0.354 120.859 120.500 0.008 0.000 2.549 53 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 53 R C -2.020 174.267 176.300 -0.023 0.000 1.045 53 R CA -1.602 54.492 56.100 -0.010 0.000 1.115 53 R CB -0.253 30.041 30.300 -0.011 0.000 1.121 53 R HN -0.030 nan 8.270 nan 0.000 0.543 54 P HA 0.097 nan 4.420 nan 0.000 0.269 54 P C -0.238 177.010 177.300 -0.088 0.000 1.215 54 P CA -0.004 63.062 63.100 -0.057 0.000 0.780 54 P CB 0.420 32.090 31.700 -0.049 0.000 0.898 55 L N 2.504 123.635 121.223 -0.154 0.000 2.349 55 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 55 L C 0.371 177.126 176.870 -0.192 0.000 1.115 55 L CA -0.563 54.142 54.840 -0.224 0.000 0.820 55 L CB 0.261 42.038 42.059 -0.470 0.000 1.135 55 L HN 0.181 nan 8.230 nan 0.000 0.445 56 I N 2.977 123.467 120.570 -0.133 0.000 2.291 56 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 56 I C 0.798 176.873 176.117 -0.071 0.000 1.050 56 I CA 0.063 61.313 61.300 -0.084 0.000 1.245 56 I CB 0.511 38.484 38.000 -0.044 0.000 1.405 56 I HN 0.587 nan 8.210 nan 0.000 0.478 57 G N 6.967 115.743 108.800 -0.039 0.000 2.557 57 G HA2 0.509 4.468 3.960 -0.000 0.000 0.302 57 G HA3 0.509 4.468 3.960 -0.000 0.000 0.302 57 G C 0.172 175.128 174.900 0.093 0.000 1.311 57 G CA -0.720 44.443 45.100 0.105 0.000 1.030 57 G HN 0.437 nan 8.290 nan 0.000 0.509 58 R N -0.908 119.663 120.500 0.119 0.000 2.615 58 R HA 0.413 4.753 4.340 -0.000 0.000 0.270 58 R C 1.052 177.383 176.300 0.053 0.000 1.081 58 R CA 0.380 56.512 56.100 0.052 0.000 1.154 58 R CB 0.157 30.474 30.300 0.028 0.000 1.063 58 R HN 1.407 nan 8.270 nan 0.000 0.519 59 G N -0.520 108.299 108.800 0.030 0.000 2.143 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 59 G C 0.752 175.669 174.900 0.028 0.000 0.991 59 G CA 0.748 45.864 45.100 0.027 0.000 0.689 59 G HN 1.235 nan 8.290 nan 0.000 0.522 60 G N -0.913 107.902 108.800 0.027 0.000 2.149 60 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.235 60 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.235 60 G C 0.418 175.332 174.900 0.023 0.000 1.018 60 G CA 0.692 45.804 45.100 0.020 0.000 0.728 60 G HN 2.191 nan 8.290 nan 0.000 0.508 61 I N -1.652 118.939 120.570 0.035 0.000 2.577 61 I HA 0.886 5.055 4.170 -0.000 0.000 0.305 61 I C 0.247 176.368 176.117 0.008 0.000 0.986 61 I CA -0.619 60.702 61.300 0.036 0.000 1.189 61 I CB 2.200 40.244 38.000 0.073 0.000 1.355 61 I HN 0.283 nan 8.210 nan 0.000 0.476 62 S N 3.973 119.670 115.700 -0.005 0.000 2.513 62 S HA 0.704 5.174 4.470 -0.000 0.000 0.299 62 S C -0.847 173.724 174.600 -0.048 0.000 1.087 62 S CA -0.543 57.634 58.200 -0.038 0.000 1.012 62 S CB 1.808 64.992 63.200 -0.027 0.000 1.044 62 S HN 0.562 nan 8.310 nan 0.000 0.485 63 V N 4.388 124.240 119.914 -0.105 0.000 2.326 63 V HA 0.444 4.564 4.120 -0.000 0.000 0.281 63 V C -0.372 175.678 176.094 -0.073 0.000 1.015 63 V CA -0.608 61.631 62.300 -0.101 0.000 0.823 63 V CB 0.913 32.604 31.823 -0.221 0.000 1.009 63 V HN 0.921 nan 8.190 nan 0.000 0.436 64 Q N 7.873 127.656 119.800 -0.029 0.000 2.390 64 Q HA 0.479 4.819 4.340 -0.000 0.000 0.249 64 Q C -2.241 173.764 176.000 0.007 0.000 0.996 64 Q CA -1.403 54.391 55.803 -0.014 0.000 0.899 64 Q CB 1.295 30.030 28.738 -0.005 0.000 1.216 64 Q HN 0.555 nan 8.270 nan 0.000 0.465 65 P HA 0.206 nan 4.420 nan 0.000 0.274 65 P C -0.312 177.019 177.300 0.052 0.000 1.256 65 P CA -0.300 62.830 63.100 0.049 0.000 0.795 65 P CB 0.852 32.590 31.700 0.064 0.000 1.038 66 T N -4.110 110.495 114.554 0.085 0.000 3.231 66 T HA 0.639 4.989 4.350 -0.000 0.000 0.292 66 T C 0.144 174.894 174.700 0.083 0.000 1.001 66 T CA -0.291 61.852 62.100 0.071 0.000 0.920 66 T CB -0.261 68.651 68.868 0.074 0.000 1.140 66 T HN 0.627 nan 8.240 nan 0.000 0.525 67 A N 0.878 123.765 122.820 0.111 0.000 2.556 67 A HA 0.761 5.081 4.320 -0.000 0.000 0.294 67 A C -1.071 176.540 177.584 0.045 0.000 1.091 67 A CA -0.996 51.075 52.037 0.056 0.000 0.704 67 A CB 1.549 20.642 19.000 0.156 0.000 1.300 67 A HN 0.335 nan 8.150 nan 0.000 0.406 68 Q N 1.257 121.000 119.800 -0.095 0.000 2.222 68 Q HA 0.207 4.547 4.340 -0.000 0.000 0.252 68 Q C 0.729 176.664 176.000 -0.109 0.000 0.926 68 Q CA -0.838 54.881 55.803 -0.139 0.000 0.899 68 Q CB 1.375 29.940 28.738 -0.289 0.000 1.250 68 Q HN 0.946 nan 8.270 nan 0.000 0.441 69 W N 1.753 122.958 121.300 -0.158 0.000 2.342 69 W HA -0.205 4.455 4.660 -0.000 0.000 0.297 69 W C 0.586 176.910 176.519 -0.326 0.000 1.213 69 W CA 0.926 58.108 57.345 -0.272 0.000 1.251 69 W CB -0.368 28.582 29.460 -0.850 0.000 1.136 69 W HN 0.657 nan 8.180 nan 0.000 0.526 70 Q N 1.700 120.958 119.800 -0.904 0.000 2.439 70 Q HA -0.153 4.187 4.340 -0.000 0.000 0.211 70 Q C 2.445 178.250 176.000 -0.326 0.000 0.978 70 Q CA 2.471 57.817 55.803 -0.762 0.000 0.897 70 Q CB -0.541 27.618 28.738 -0.964 0.000 0.956 70 Q HN 0.425 nan 8.270 nan 0.000 0.483 71 S N -0.847 114.625 115.700 -0.380 0.000 2.561 71 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 71 S C 0.026 174.347 174.600 -0.466 0.000 0.977 71 S CA -0.202 57.721 58.200 -0.462 0.000 0.926 71 S CB 0.016 62.821 63.200 -0.660 0.000 0.769 71 S HN 0.131 nan 8.310 nan 0.000 0.533 72 F N 2.982 123.035 119.950 0.172 0.000 2.388 72 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 72 F C 0.784 176.809 175.800 0.376 0.000 1.122 72 F CA -1.478 56.683 58.000 0.268 0.000 1.056 72 F CB 1.438 40.637 39.000 0.332 0.000 1.155 72 F HN 0.115 nan 8.300 nan 0.000 0.461 73 D N 1.568 122.199 120.400 0.385 0.000 2.379 73 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 73 D C -0.179 176.322 176.300 0.336 0.000 1.065 73 D CA 0.259 54.451 54.000 0.320 0.000 0.848 73 D CB 0.276 41.203 40.800 0.211 0.000 0.949 73 D HN 0.260 nan 8.370 nan 0.000 0.509 74 F N -0.099 119.944 119.950 0.155 0.000 2.688 74 F HA 0.493 5.020 4.527 -0.000 0.000 0.308 74 F C -1.687 174.143 175.800 0.051 0.000 1.117 74 F CA -0.526 57.513 58.000 0.064 0.000 0.976 74 F CB 2.032 41.066 39.000 0.056 0.000 1.291 74 F HN -0.194 nan 8.300 nan 0.000 0.439 75 T N 3.356 117.289 114.554 -1.036 0.000 2.889 75 T HA 0.305 4.655 4.350 -0.000 0.000 0.315 75 T C -0.056 174.002 174.700 -1.070 0.000 1.291 75 T CA -0.423 61.200 62.100 -0.795 0.000 1.028 75 T CB 1.664 70.246 68.868 -0.477 0.000 1.235 75 T HN 0.710 nan 8.240 nan 0.000 0.491 76 N N 1.157 119.514 118.700 -0.572 0.000 2.250 76 N HA 0.296 5.035 4.740 -0.000 0.000 0.181 76 N C -0.048 175.311 175.510 -0.251 0.000 1.017 76 N CA 0.840 53.696 53.050 -0.325 0.000 0.866 76 N CB 0.196 38.574 38.487 -0.182 0.000 0.985 76 N HN 0.488 nan 8.380 nan 0.000 0.429 77 I N 0.301 120.696 120.570 -0.291 0.000 2.619 77 I HA 0.322 4.491 4.170 -0.000 0.000 0.292 77 I C -1.593 174.375 176.117 -0.249 0.000 1.100 77 I CA -0.968 60.199 61.300 -0.222 0.000 1.043 77 I CB 2.630 40.513 38.000 -0.195 0.000 1.239 77 I HN -0.130 nan 8.210 nan 0.000 0.420 78 L N 7.456 128.550 121.223 -0.215 0.000 2.381 78 L HA 0.669 5.009 4.340 -0.000 0.000 0.274 78 L C -1.248 175.538 176.870 -0.140 0.000 0.988 78 L CA -0.107 54.602 54.840 -0.218 0.000 0.824 78 L CB 1.437 43.312 42.059 -0.307 0.000 1.263 78 L HN 0.413 nan 8.230 nan 0.000 0.410 79 I N 5.994 126.502 120.570 -0.103 0.000 2.404 79 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 79 I C -0.654 175.439 176.117 -0.041 0.000 0.992 79 I CA -0.542 60.717 61.300 -0.069 0.000 1.149 79 I CB 1.700 39.666 38.000 -0.057 0.000 1.315 79 I HN 0.495 nan 8.210 nan 0.000 0.446 80 I N 5.040 125.586 120.570 -0.040 0.000 2.355 80 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 80 I C 0.826 176.934 176.117 -0.015 0.000 0.999 80 I CA -0.138 61.148 61.300 -0.022 0.000 1.163 80 I CB 1.574 39.555 38.000 -0.032 0.000 1.316 80 I HN 0.662 nan 8.210 nan 0.000 0.454 81 G N 3.172 111.977 108.800 0.008 0.000 2.525 81 G HA2 0.278 4.238 3.960 -0.000 0.000 0.287 81 G HA3 0.278 4.238 3.960 -0.000 0.000 0.287 81 G C -0.215 174.707 174.900 0.038 0.000 1.350 81 G CA -0.480 44.635 45.100 0.025 0.000 1.039 81 G HN 0.510 nan 8.290 nan 0.000 0.513 82 S N -1.078 114.659 115.700 0.061 0.000 2.552 82 S HA 0.002 4.472 4.470 -0.000 0.000 0.289 82 S C 1.324 175.959 174.600 0.059 0.000 1.304 82 S CA -0.015 58.219 58.200 0.057 0.000 1.063 82 S CB -0.148 63.107 63.200 0.092 0.000 0.848 82 S HN 0.649 nan 8.310 nan 0.000 0.499 83 I N 2.512 123.079 120.570 -0.004 0.000 3.941 83 I HA 0.496 4.666 4.170 -0.000 0.000 0.335 83 I C 1.038 177.133 176.117 -0.036 0.000 1.402 83 I CA -0.082 61.206 61.300 -0.019 0.000 1.112 83 I CB -0.872 37.099 38.000 -0.050 0.000 1.043 83 I HN 0.854 nan 8.210 nan 0.000 0.395 84 G N 2.323 111.118 108.800 -0.009 0.000 2.527 84 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 84 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 84 G C -0.435 174.330 174.900 -0.225 0.000 1.175 84 G CA 0.423 45.536 45.100 0.022 0.000 0.962 84 G HN 0.551 nan 8.290 nan 0.000 0.560 85 D N 2.261 122.596 120.400 -0.108 0.000 2.346 85 D HA 0.431 5.071 4.640 -0.000 0.000 0.260 85 D C -0.686 175.439 176.300 -0.292 0.000 1.252 85 D CA -1.617 52.265 54.000 -0.196 0.000 0.895 85 D CB 1.084 41.931 40.800 0.079 0.000 1.097 85 D HN 0.035 nan 8.370 nan 0.000 0.489 86 P HA -0.126 nan 4.420 nan 0.000 0.225 86 P C 1.469 178.629 177.300 -0.235 0.000 1.148 86 P CA 0.111 62.919 63.100 -0.486 0.000 0.779 86 P CB 0.258 31.332 31.700 -1.043 0.000 0.780 87 L N 0.739 121.867 121.223 -0.158 0.000 2.046 87 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 87 L C 1.806 178.654 176.870 -0.036 0.000 1.077 87 L CA 2.032 56.838 54.840 -0.056 0.000 0.747 87 L CB -1.293 40.771 42.059 0.009 0.000 0.896 87 L HN -0.009 nan 8.230 nan 0.000 0.432 88 E N -1.512 118.671 120.200 -0.030 0.000 2.250 88 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 88 E C 1.918 178.510 176.600 -0.013 0.000 0.986 88 E CA 0.970 57.365 56.400 -0.009 0.000 0.849 88 E CB -0.068 29.639 29.700 0.011 0.000 0.797 88 E HN 0.621 nan 8.360 nan 0.000 0.482 89 S N 0.378 116.056 115.700 -0.035 0.000 2.497 89 S HA 0.045 4.514 4.470 -0.000 0.000 0.221 89 S C 1.893 176.497 174.600 0.007 0.000 1.037 89 S CA -0.269 57.921 58.200 -0.017 0.000 0.920 89 S CB -0.061 63.121 63.200 -0.030 0.000 0.800 89 S HN 0.087 nan 8.310 nan 0.000 0.505 90 L N 2.851 124.071 121.223 -0.004 0.000 2.046 90 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 90 L C 1.417 178.356 176.870 0.116 0.000 1.077 90 L CA 2.041 56.925 54.840 0.074 0.000 0.747 90 L CB -0.838 41.266 42.059 0.074 0.000 0.896 90 L HN 0.120 nan 8.230 nan 0.000 0.432 91 D N -0.655 119.777 120.400 0.054 0.000 2.312 91 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 91 D C 1.729 178.068 176.300 0.065 0.000 0.964 91 D CA 0.712 54.739 54.000 0.044 0.000 0.877 91 D CB 0.104 40.907 40.800 0.006 0.000 0.924 91 D HN 0.424 nan 8.370 nan 0.000 0.515 92 K N -0.008 120.431 120.400 0.065 0.000 2.404 92 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 92 K C 0.526 177.172 176.600 0.076 0.000 1.023 92 K CA -0.109 56.213 56.287 0.057 0.000 1.094 92 K CB 0.998 33.520 32.500 0.035 0.000 0.841 92 K HN 0.140 nan 8.250 nan 0.000 0.523 93 I N 2.914 123.559 120.570 0.125 0.000 2.517 93 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 93 I C 0.499 176.716 176.117 0.165 0.000 1.106 93 I CA -0.323 61.048 61.300 0.118 0.000 1.402 93 I CB 0.213 38.287 38.000 0.123 0.000 1.399 93 I HN 0.051 nan 8.210 nan 0.000 0.535 94 D N 9.968 130.412 120.400 0.073 0.000 2.662 94 D HA -0.074 4.566 4.640 -0.000 0.000 0.233 94 D C -1.589 174.818 176.300 0.179 0.000 1.129 94 D CA -1.134 52.927 54.000 0.101 0.000 0.851 94 D CB 1.084 41.929 40.800 0.074 0.000 1.152 94 D HN 0.238 nan 8.370 nan 0.000 0.507 95 P HA -0.061 nan 4.420 nan 0.000 0.220 95 P C 0.905 178.379 177.300 0.289 0.000 1.148 95 P CA 1.287 64.589 63.100 0.336 0.000 0.803 95 P CB 0.079 31.884 31.700 0.176 0.000 0.782 96 A N -0.760 122.187 122.820 0.211 0.000 2.070 96 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 96 A C 2.122 179.789 177.584 0.139 0.000 1.159 96 A CA 1.073 53.256 52.037 0.244 0.000 0.656 96 A CB -1.541 17.660 19.000 0.335 0.000 0.800 96 A HN 0.159 nan 8.150 nan 0.000 0.453 97 L N -2.074 119.069 121.223 -0.133 0.000 2.109 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 97 L C 2.313 179.063 176.870 -0.200 0.000 1.086 97 L CA 1.081 55.630 54.840 -0.484 0.000 0.760 97 L CB -0.426 41.221 42.059 -0.686 0.000 0.910 97 L HN 0.428 nan 8.230 nan 0.000 0.437 98 F N 0.328 120.283 119.950 0.008 0.000 2.134 98 F HA -0.248 4.278 4.527 -0.000 0.000 0.299 98 F C 2.332 178.181 175.800 0.082 0.000 1.097 98 F CA 1.298 59.322 58.000 0.040 0.000 1.264 98 F CB -0.522 38.496 39.000 0.030 0.000 1.001 98 F HN 0.143 nan 8.300 nan 0.000 0.479 99 D N -0.932 119.640 120.400 0.286 0.000 2.117 99 D HA -0.229 4.410 4.640 -0.000 0.000 0.197 99 D C 1.904 178.366 176.300 0.271 0.000 0.987 99 D CA 1.117 55.264 54.000 0.244 0.000 0.829 99 D CB -0.816 40.127 40.800 0.238 0.000 0.961 99 D HN 0.378 nan 8.370 nan 0.000 0.460 100 W N 1.721 123.072 121.300 0.085 0.000 2.333 100 W HA -0.158 4.502 4.660 -0.000 0.000 0.316 100 W C 2.156 178.702 176.519 0.045 0.000 1.215 100 W CA 1.230 58.635 57.345 0.099 0.000 1.278 100 W CB -0.619 28.884 29.460 0.072 0.000 1.154 100 W HN -0.117 nan 8.180 nan 0.000 0.486 101 I N 0.400 120.983 120.570 0.021 0.000 2.208 101 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 101 I C 2.696 178.771 176.117 -0.071 0.000 1.097 101 I CA 1.725 62.924 61.300 -0.169 0.000 1.363 101 I CB -0.631 37.314 38.000 -0.091 0.000 1.051 101 I HN -0.042 nan 8.210 nan 0.000 0.413 102 R N 0.398 120.920 120.500 0.037 0.000 2.075 102 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 102 R C 2.227 178.580 176.300 0.087 0.000 1.126 102 R CA 1.415 57.559 56.100 0.073 0.000 0.963 102 R CB -0.297 30.060 30.300 0.096 0.000 0.858 102 R HN 0.423 nan 8.270 nan 0.000 0.435 103 E N 0.769 121.015 120.200 0.077 0.000 2.049 103 E HA -0.216 4.133 4.350 -0.000 0.000 0.198 103 E C 2.058 178.666 176.600 0.014 0.000 1.007 103 E CA 1.392 57.835 56.400 0.072 0.000 0.809 103 E CB -0.178 29.595 29.700 0.122 0.000 0.749 103 E HN 0.243 nan 8.360 nan 0.000 0.450 104 L N 0.396 121.550 121.223 -0.116 0.000 2.079 104 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 104 L C 2.768 179.579 176.870 -0.098 0.000 1.081 104 L CA 1.261 55.986 54.840 -0.191 0.000 0.752 104 L CB -0.666 41.109 42.059 -0.474 0.000 0.896 104 L HN 0.360 nan 8.230 nan 0.000 0.433 105 H N 0.730 119.725 119.070 -0.125 0.000 2.353 105 H HA -0.148 4.407 4.556 -0.000 0.000 0.300 105 H C 2.285 177.604 175.328 -0.014 0.000 1.090 105 H CA 1.614 57.621 56.048 -0.067 0.000 1.327 105 H CB 0.101 29.831 29.762 -0.052 0.000 1.383 105 H HN 0.291 nan 8.280 nan 0.000 0.508 106 L N 0.536 121.778 121.223 0.032 0.000 2.131 106 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 106 L C 2.434 179.293 176.870 -0.018 0.000 1.092 106 L CA 1.180 56.023 54.840 0.005 0.000 0.759 106 L CB -0.184 41.920 42.059 0.074 0.000 0.903 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 K N -0.341 120.076 120.400 0.029 0.000 2.486 107 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 107 K C 1.191 177.883 176.600 0.154 0.000 1.033 107 K CA 0.611 56.969 56.287 0.118 0.000 1.004 107 K CB 0.213 32.860 32.500 0.244 0.000 0.798 107 K HN 0.438 nan 8.250 nan 0.000 0.495 108 G N 0.567 109.365 108.800 -0.004 0.000 2.184 108 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.206 108 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.206 108 G C -0.027 174.851 174.900 -0.038 0.000 0.995 108 G CA -0.269 44.825 45.100 -0.009 0.000 0.651 108 G HN 0.216 nan 8.290 nan 0.000 0.511 109 S N 1.237 116.856 115.700 -0.135 0.000 2.558 109 S HA 0.316 4.785 4.470 -0.000 0.000 0.288 109 S C 0.709 175.262 174.600 -0.077 0.000 1.318 109 S CA 0.152 58.230 58.200 -0.204 0.000 1.056 109 S CB 0.869 63.885 63.200 -0.307 0.000 0.853 109 S HN 0.466 nan 8.310 nan 0.000 0.505 110 K N 2.054 122.440 120.400 -0.024 0.000 2.401 110 K HA 0.206 4.526 4.320 -0.000 0.000 0.278 110 K C -0.481 176.138 176.600 0.032 0.000 1.018 110 K CA -0.052 56.281 56.287 0.077 0.000 0.981 110 K CB 0.270 32.803 32.500 0.054 0.000 0.933 110 K HN 0.368 nan 8.250 nan 0.000 0.477 111 I N 3.695 124.349 120.570 0.140 0.000 2.382 111 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 111 I C -0.343 175.840 176.117 0.109 0.000 1.002 111 I CA -0.770 60.570 61.300 0.067 0.000 1.135 111 I CB 1.248 39.289 38.000 0.068 0.000 1.288 111 I HN 0.226 nan 8.210 nan 0.000 0.448 112 V N 5.615 125.540 119.914 0.018 0.000 2.409 112 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 112 V C 0.287 176.377 176.094 -0.007 0.000 1.020 112 V CA -0.615 61.700 62.300 0.025 0.000 0.848 112 V CB 1.676 33.457 31.823 -0.069 0.000 0.990 112 V HN 0.847 nan 8.190 nan 0.000 0.430 113 A N 7.062 129.891 122.820 0.014 0.000 2.318 113 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 113 A C -0.556 177.016 177.584 -0.021 0.000 1.159 113 A CA -0.562 51.471 52.037 -0.006 0.000 0.799 113 A CB 0.897 19.903 19.000 0.010 0.000 1.194 113 A HN 0.974 nan 8.150 nan 0.000 0.479 114 I N -0.309 120.222 120.570 -0.065 0.000 2.646 114 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 114 I C 0.037 176.158 176.117 0.006 0.000 1.036 114 I CA -0.556 60.667 61.300 -0.128 0.000 1.074 114 I CB 1.767 39.438 38.000 -0.549 0.000 1.258 114 I HN 0.757 nan 8.210 nan 0.000 0.430 115 D N 3.354 123.833 120.400 0.132 0.000 3.307 115 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 115 D C 1.031 177.449 176.300 0.196 0.000 1.363 115 D CA 2.788 56.904 54.000 0.193 0.000 1.100 115 D CB -0.548 40.295 40.800 0.072 0.000 0.616 115 D HN 0.996 nan 8.370 nan 0.000 0.719 116 T N -1.394 113.238 114.554 0.131 0.000 3.163 116 T HA 0.269 4.619 4.350 -0.000 0.000 0.260 116 T C 1.822 176.630 174.700 0.180 0.000 1.156 116 T CA 1.265 63.440 62.100 0.124 0.000 1.072 116 T CB -0.661 68.029 68.868 -0.298 0.000 0.937 116 T HN 0.549 nan 8.240 nan 0.000 0.528 117 G N 1.790 110.656 108.800 0.110 0.000 2.479 117 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 117 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 117 G C 1.336 176.312 174.900 0.127 0.000 1.115 117 G CA 0.459 45.613 45.100 0.089 0.000 0.757 117 G HN 0.605 nan 8.290 nan 0.000 0.560 118 I N -0.311 120.354 120.570 0.158 0.000 2.335 118 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 118 I C 2.293 178.497 176.117 0.144 0.000 1.129 118 I CA 0.746 62.109 61.300 0.105 0.000 1.402 118 I CB -0.224 37.796 38.000 0.033 0.000 1.069 118 I HN 0.085 nan 8.210 nan 0.000 0.424 119 F N 0.235 120.272 119.950 0.145 0.000 2.134 119 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 119 F C 2.425 178.291 175.800 0.111 0.000 1.097 119 F CA 1.327 59.432 58.000 0.175 0.000 1.264 119 F CB -0.933 38.184 39.000 0.195 0.000 1.001 119 F HN -0.179 nan 8.300 nan 0.000 0.479 120 V N 0.246 120.342 119.914 0.304 0.000 2.255 120 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 120 V C 2.507 178.716 176.094 0.192 0.000 1.051 120 V CA 1.993 64.444 62.300 0.252 0.000 1.018 120 V CB -1.145 30.722 31.823 0.074 0.000 0.641 120 V HN 0.359 nan 8.190 nan 0.000 0.445 121 V N -0.904 119.045 119.914 0.058 0.000 2.667 121 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 121 V C 2.413 178.445 176.094 -0.103 0.000 1.065 121 V CA 1.707 64.000 62.300 -0.012 0.000 1.083 121 V CB -1.123 30.674 31.823 -0.044 0.000 0.692 121 V HN 0.383 nan 8.190 nan 0.000 0.468 122 A N 0.802 123.478 122.820 -0.240 0.000 1.873 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 122 A C 2.386 179.673 177.584 -0.496 0.000 1.186 122 A CA 2.146 53.829 52.037 -0.590 0.000 0.616 122 A CB -0.678 17.541 19.000 -1.302 0.000 0.823 122 A HN 0.601 nan 8.150 nan 0.000 0.442 123 K N -0.262 120.004 120.400 -0.223 0.000 2.152 123 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 123 K C 1.911 178.520 176.600 0.014 0.000 1.048 123 K CA 1.233 57.578 56.287 0.098 0.000 0.933 123 K CB -0.290 32.342 32.500 0.221 0.000 0.721 123 K HN 0.387 nan 8.250 nan 0.000 0.447 124 A N -0.063 122.831 122.820 0.123 0.000 2.119 124 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 124 A C 1.466 179.059 177.584 0.015 0.000 1.153 124 A CA 1.164 53.299 52.037 0.164 0.000 0.692 124 A CB -0.479 18.644 19.000 0.204 0.000 0.799 124 A HN 0.568 nan 8.150 nan 0.000 0.458 125 G N -1.537 107.233 108.800 -0.051 0.000 2.131 125 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 125 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 125 G C 0.605 175.439 174.900 -0.111 0.000 0.990 125 G CA 0.325 45.381 45.100 -0.072 0.000 0.671 125 G HN 0.419 nan 8.290 nan 0.000 0.521 126 L N -0.181 120.949 121.223 -0.155 0.000 2.492 126 L HA 0.270 4.610 4.340 -0.000 0.000 0.223 126 L C 1.514 178.265 176.870 -0.199 0.000 1.132 126 L CA 0.354 55.041 54.840 -0.254 0.000 0.850 126 L CB -0.013 41.844 42.059 -0.337 0.000 0.966 126 L HN 0.248 nan 8.230 nan 0.000 0.454 127 L N 1.507 122.642 121.223 -0.147 0.000 2.399 127 L HA 0.026 4.366 4.340 -0.000 0.000 0.257 127 L C 1.492 178.314 176.870 -0.081 0.000 1.236 127 L CA -0.342 54.430 54.840 -0.113 0.000 1.144 127 L CB 0.448 42.440 42.059 -0.111 0.000 1.379 127 L HN 0.238 nan 8.230 nan 0.000 0.414 128 Q N 0.720 120.478 119.800 -0.070 0.000 2.124 128 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 128 Q C 1.465 177.444 176.000 -0.035 0.000 0.977 128 Q CA 1.538 57.315 55.803 -0.044 0.000 0.850 128 Q CB -0.011 28.712 28.738 -0.026 0.000 0.901 128 Q HN 0.581 nan 8.270 nan 0.000 0.429 129 Q N 0.231 120.007 119.800 -0.039 0.000 2.415 129 Q HA 0.067 4.407 4.340 -0.000 0.000 0.206 129 Q C -0.484 175.498 176.000 -0.030 0.000 0.946 129 Q CA 0.301 56.084 55.803 -0.033 0.000 0.951 129 Q CB -0.116 28.598 28.738 -0.040 0.000 1.026 129 Q HN 0.619 nan 8.270 nan 0.000 0.510 130 N N 0.830 119.511 118.700 -0.031 0.000 2.708 130 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 130 N C -1.240 174.263 175.510 -0.012 0.000 1.097 130 N CA 0.926 53.965 53.050 -0.018 0.000 0.710 130 N CB -0.539 37.945 38.487 -0.005 0.000 1.032 130 N HN 0.203 nan 8.380 nan 0.000 0.551 131 K N -0.201 120.180 120.400 -0.032 0.000 2.340 131 K HA 0.915 5.235 4.320 -0.000 0.000 0.244 131 K C -0.371 176.186 176.600 -0.072 0.000 0.973 131 K CA -0.559 55.703 56.287 -0.041 0.000 0.828 131 K CB 2.366 34.838 32.500 -0.046 0.000 1.226 131 K HN 0.093 nan 8.250 nan 0.000 0.437 132 A N 0.312 123.063 122.820 -0.116 0.000 2.536 132 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 132 A C -1.581 175.842 177.584 -0.269 0.000 1.119 132 A CA -0.702 51.206 52.037 -0.214 0.000 0.654 132 A CB 1.201 20.009 19.000 -0.319 0.000 1.291 132 A HN 0.538 nan 8.150 nan 0.000 0.439 133 V N -2.668 117.050 119.914 -0.326 0.000 2.925 133 V HA 0.982 5.102 4.120 -0.000 0.000 0.311 133 V C -0.896 174.993 176.094 -0.343 0.000 1.104 133 V CA -0.666 61.478 62.300 -0.260 0.000 0.954 133 V CB 1.712 33.466 31.823 -0.116 0.000 1.022 133 V HN 1.750 nan 8.190 nan 0.000 0.427 134 M N 3.599 123.044 119.600 -0.258 0.000 2.414 134 M HA 0.578 5.057 4.480 -0.000 0.000 0.287 134 M C -0.877 175.387 176.300 -0.060 0.000 1.181 134 M CA -0.553 54.626 55.300 -0.202 0.000 0.933 134 M CB 1.594 33.992 32.600 -0.337 0.000 1.732 134 M HN 1.192 nan 8.290 nan 0.000 0.486 135 H N 0.860 119.969 119.070 0.065 0.000 2.771 135 H HA 0.483 5.039 4.556 -0.000 0.000 0.364 135 H C 0.880 176.253 175.328 0.075 0.000 1.133 135 H CA 0.093 56.177 56.048 0.060 0.000 1.423 135 H CB 0.309 30.107 29.762 0.059 0.000 1.425 135 H HN 0.747 nan 8.280 nan 0.000 0.606 136 S N 0.786 116.561 115.700 0.124 0.000 2.372 136 S HA -0.416 4.054 4.470 -0.000 0.000 0.227 136 S C 2.493 177.093 174.600 0.000 0.000 1.044 136 S CA 1.787 60.017 58.200 0.050 0.000 1.050 136 S CB -1.770 61.453 63.200 0.038 0.000 0.901 136 S HN 0.809 nan 8.310 nan 0.000 0.447 137 Y N 0.239 120.515 120.300 -0.041 0.000 2.228 137 Y HA 0.015 4.565 4.550 -0.000 0.000 0.285 137 Y C 2.110 177.731 175.900 -0.466 0.000 1.178 137 Y CA 1.619 59.545 58.100 -0.290 0.000 1.202 137 Y CB -1.222 36.996 38.460 -0.403 0.000 0.974 137 Y HN 0.442 nan 8.280 nan 0.000 0.527 138 F N -1.513 118.429 119.950 -0.013 0.000 2.706 138 F HA 0.521 5.048 4.527 0.000 0.000 0.313 138 F C 2.136 178.075 175.800 0.231 0.000 1.096 138 F CA -0.352 57.715 58.000 0.111 0.000 1.219 138 F CB -0.086 38.978 39.000 0.107 0.000 1.051 138 F HN 0.252 nan 8.300 nan 0.000 0.568 139 A N -0.076 122.886 122.820 0.237 0.000 1.883 139 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 139 A C 2.032 179.792 177.584 0.292 0.000 1.186 139 A CA 2.383 54.539 52.037 0.199 0.000 0.624 139 A CB -0.947 18.106 19.000 0.089 0.000 0.822 139 A HN 0.461 nan 8.150 nan 0.000 0.444 140 H N -1.017 118.153 119.070 0.167 0.000 2.357 140 H HA -0.042 4.514 4.556 0.000 0.000 0.301 140 H C 1.787 177.231 175.328 0.192 0.000 1.082 140 H CA 1.593 57.728 56.048 0.145 0.000 1.342 140 H CB -0.253 29.561 29.762 0.086 0.000 1.389 140 H HN 0.290 nan 8.280 nan 0.000 0.511 141 L N -0.301 121.100 121.223 0.296 0.000 2.013 141 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 141 L C 2.169 179.224 176.870 0.310 0.000 1.073 141 L CA 1.777 56.784 54.840 0.278 0.000 0.753 141 L CB -1.186 41.122 42.059 0.414 0.000 0.890 141 L HN 0.371 nan 8.230 nan 0.000 0.432 142 F N 0.015 120.148 119.950 0.304 0.000 2.095 142 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 142 F C 2.253 178.070 175.800 0.028 0.000 1.104 142 F CA 1.863 59.915 58.000 0.087 0.000 1.232 142 F CB -0.810 38.105 39.000 -0.141 0.000 0.987 142 F HN 0.159 nan 8.300 nan 0.000 0.475 143 G N -0.254 108.686 108.800 0.233 0.000 2.442 143 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 143 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 143 G C 1.429 176.267 174.900 -0.102 0.000 1.141 143 G CA 1.086 46.234 45.100 0.080 0.000 0.763 143 G HN 0.515 nan 8.290 nan 0.000 0.554 144 E N 0.211 120.294 120.200 -0.195 0.000 2.072 144 E HA 0.001 4.350 4.350 -0.000 0.000 0.191 144 E C 2.533 178.969 176.600 -0.274 0.000 0.985 144 E CA 0.535 56.802 56.400 -0.222 0.000 0.801 144 E CB -0.225 29.351 29.700 -0.206 0.000 0.750 144 E HN 0.403 nan 8.360 nan 0.000 0.452 145 L N -0.266 120.713 121.223 -0.408 0.000 2.131 145 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 145 L C 0.599 176.824 176.870 -1.075 0.000 1.087 145 L CA 0.688 55.059 54.840 -0.783 0.000 0.767 145 L CB 0.059 41.504 42.059 -1.024 0.000 0.917 145 L HN 0.048 nan 8.230 nan 0.000 0.441 146 F N -0.940 118.785 119.950 -0.375 0.000 2.523 146 F HA 0.332 4.859 4.527 -0.000 0.000 0.322 146 F C -1.830 173.860 175.800 -0.184 0.000 1.361 146 F CA -1.967 55.833 58.000 -0.334 0.000 1.151 146 F CB 0.041 38.709 39.000 -0.554 0.000 1.391 146 F HN -0.189 nan 8.300 nan 0.000 0.566 147 P HA -0.104 nan 4.420 nan 0.000 0.222 147 P C 1.536 178.854 177.300 0.031 0.000 1.147 147 P CA 1.607 64.702 63.100 -0.008 0.000 0.790 147 P CB 0.180 31.853 31.700 -0.044 0.000 0.780 148 E N -0.097 120.126 120.200 0.038 0.000 2.478 148 E HA -0.001 4.348 4.350 -0.000 0.000 0.198 148 E C 0.860 177.496 176.600 0.059 0.000 1.046 148 E CA 0.390 56.814 56.400 0.040 0.000 0.870 148 E CB -0.919 28.798 29.700 0.029 0.000 0.818 148 E HN 0.281 nan 8.360 nan 0.000 0.527 149 I N 0.865 121.498 120.570 0.105 0.000 2.339 149 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 149 I C 0.290 176.484 176.117 0.128 0.000 0.994 149 I CA -0.579 60.797 61.300 0.126 0.000 1.191 149 I CB 1.790 39.913 38.000 0.204 0.000 1.343 149 I HN 0.242 nan 8.210 nan 0.000 0.458 150 M N 7.444 127.080 119.600 0.061 0.000 2.251 150 M HA 0.250 4.730 4.480 -0.000 0.000 0.346 150 M C -0.797 175.505 176.300 0.004 0.000 1.499 150 M CA -0.062 55.258 55.300 0.033 0.000 1.128 150 M CB 0.298 32.904 32.600 0.010 0.000 1.809 150 M HN 0.486 nan 8.290 nan 0.000 0.464 151 L N 5.996 127.216 121.223 -0.005 0.000 2.397 151 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 151 L C -0.141 176.693 176.870 -0.060 0.000 1.148 151 L CA -0.364 54.427 54.840 -0.081 0.000 0.825 151 L CB 1.022 43.028 42.059 -0.087 0.000 1.117 151 L HN 0.682 nan 8.230 nan 0.000 0.456 152 M N 2.841 122.394 119.600 -0.079 0.000 2.080 152 M HA 0.168 4.648 4.480 -0.000 0.000 0.350 152 M C 0.878 177.150 176.300 -0.045 0.000 1.143 152 M CA -0.150 55.119 55.300 -0.051 0.000 1.064 152 M CB 0.501 33.071 32.600 -0.051 0.000 1.429 152 M HN 0.497 nan 8.290 nan 0.000 0.418 153 T N 0.877 115.415 114.554 -0.028 0.000 3.055 153 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 153 T C 1.691 176.384 174.700 -0.011 0.000 1.111 153 T CA 1.610 63.699 62.100 -0.019 0.000 1.118 153 T CB 0.138 69.003 68.868 -0.006 0.000 0.909 153 T HN 0.806 nan 8.240 nan 0.000 0.501 154 E N 1.090 121.283 120.200 -0.012 0.000 2.465 154 E HA 0.192 4.542 4.350 -0.000 0.000 0.191 154 E C 0.581 177.177 176.600 -0.007 0.000 1.053 154 E CA -0.042 56.354 56.400 -0.007 0.000 0.869 154 E CB -0.257 29.439 29.700 -0.006 0.000 0.977 154 E HN 0.605 nan 8.360 nan 0.000 0.483 155 Q N -2.031 117.761 119.800 -0.012 0.000 2.348 155 Q HA 0.641 4.981 4.340 -0.000 0.000 0.271 155 Q C 0.885 176.883 176.000 -0.004 0.000 1.067 155 Q CA 0.077 55.874 55.803 -0.009 0.000 0.839 155 Q CB 1.991 30.718 28.738 -0.017 0.000 1.354 155 Q HN 0.163 nan 8.270 nan 0.000 0.447 156 K N -0.304 120.101 120.400 0.008 0.000 2.367 156 K HA 0.578 4.897 4.320 -0.000 0.000 0.195 156 K C 0.217 176.839 176.600 0.035 0.000 1.060 156 K CA 0.982 57.281 56.287 0.021 0.000 1.022 156 K CB 1.137 33.648 32.500 0.019 0.000 0.894 156 K HN 0.650 nan 8.250 nan 0.000 0.540 157 A N -0.158 122.679 122.820 0.028 0.000 2.556 157 A HA 0.888 5.208 4.320 -0.000 0.000 0.294 157 A C -1.412 176.179 177.584 0.011 0.000 1.091 157 A CA -0.565 51.498 52.037 0.043 0.000 0.704 157 A CB 1.354 20.399 19.000 0.076 0.000 1.300 157 A HN 0.749 nan 8.150 nan 0.000 0.406 158 L N 0.948 122.173 121.223 0.004 0.000 2.545 158 L HA 0.730 5.069 4.340 -0.000 0.000 0.258 158 L C -2.056 174.770 176.870 -0.074 0.000 0.942 158 L CA -0.662 54.155 54.840 -0.038 0.000 0.855 158 L CB 1.611 43.634 42.059 -0.059 0.000 1.374 158 L HN 0.692 nan 8.230 nan 0.000 0.411 159 I N 3.213 123.702 120.570 -0.135 0.000 2.433 159 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 159 I C -1.267 174.714 176.117 -0.227 0.000 1.001 159 I CA -0.374 60.753 61.300 -0.288 0.000 1.119 159 I CB 1.843 39.606 38.000 -0.395 0.000 1.289 159 I HN 0.492 nan 8.210 nan 0.000 0.438 160 D N 5.248 125.508 120.400 -0.234 0.000 2.389 160 D HA 0.438 5.078 4.640 -0.000 0.000 0.256 160 D C 0.561 176.784 176.300 -0.129 0.000 1.239 160 D CA 0.491 54.404 54.000 -0.146 0.000 0.925 160 D CB 1.135 41.872 40.800 -0.104 0.000 1.145 160 D HN 0.819 nan 8.370 nan 0.000 0.542 161 G N 4.825 113.552 108.800 -0.122 0.000 2.601 161 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.306 161 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.306 161 G C 0.832 175.663 174.900 -0.116 0.000 1.172 161 G CA 0.312 45.367 45.100 -0.075 0.000 0.966 161 G HN 0.518 nan 8.290 nan 0.000 0.542 162 N N 0.438 119.138 118.700 0.001 0.000 2.214 162 N HA 0.407 5.147 4.740 -0.000 0.000 0.214 162 N C -0.207 175.406 175.510 0.171 0.000 1.132 162 N CA 0.472 53.572 53.050 0.083 0.000 0.856 162 N CB 0.728 39.266 38.487 0.086 0.000 1.020 162 N HN 0.436 nan 8.380 nan 0.000 0.509 163 V N 1.465 121.382 119.914 0.005 0.000 2.398 163 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 163 V C -0.804 175.236 176.094 -0.090 0.000 1.026 163 V CA -0.677 61.654 62.300 0.051 0.000 0.868 163 V CB 0.716 32.527 31.823 -0.020 0.000 0.982 163 V HN 0.055 nan 8.190 nan 0.000 0.443 164 Y N 4.927 125.222 120.300 -0.008 0.000 2.341 164 Y HA 0.684 5.233 4.550 -0.000 0.000 0.338 164 Y C -0.064 175.828 175.900 -0.014 0.000 0.965 164 Y CA -0.856 57.240 58.100 -0.006 0.000 1.108 164 Y CB 1.726 40.190 38.460 0.006 0.000 1.180 164 Y HN 0.396 nan 8.280 nan 0.000 0.458 165 L N 2.512 123.798 121.223 0.106 0.000 2.334 165 L HA 0.682 5.021 4.340 -0.000 0.000 0.276 165 L C -0.304 176.617 176.870 0.086 0.000 1.014 165 L CA -0.776 54.099 54.840 0.057 0.000 0.815 165 L CB 2.089 44.139 42.059 -0.014 0.000 1.268 165 L HN 0.539 nan 8.230 nan 0.000 0.428 166 S N -0.147 115.613 115.700 0.100 0.000 2.776 166 S HA 0.273 4.743 4.470 -0.000 0.000 0.284 166 S C 0.570 175.308 174.600 0.230 0.000 1.160 166 S CA -0.540 57.771 58.200 0.185 0.000 1.051 166 S CB 1.605 64.995 63.200 0.317 0.000 1.037 166 S HN 0.657 nan 8.310 nan 0.000 0.485 167 S N 3.526 119.332 115.700 0.176 0.000 2.359 167 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 167 S C 1.684 176.413 174.600 0.214 0.000 1.035 167 S CA 1.093 59.430 58.200 0.229 0.000 1.018 167 S CB -1.105 62.204 63.200 0.183 0.000 0.876 167 S HN 1.547 nan 8.310 nan 0.000 0.448 168 G N 2.151 110.969 108.800 0.030 0.000 2.596 168 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.304 168 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.304 168 G C -1.468 173.249 174.900 -0.306 0.000 1.189 168 G CA 0.342 45.293 45.100 -0.249 0.000 0.986 168 G HN 0.429 nan 8.290 nan 0.000 0.548 169 P HA 0.017 nan 4.420 nan 0.000 0.225 169 P C 0.820 177.765 177.300 -0.592 0.000 1.148 169 P CA 1.993 64.767 63.100 -0.543 0.000 0.779 169 P CB -0.102 31.100 31.700 -0.831 0.000 0.780 170 Y N -1.422 118.767 120.300 -0.185 0.000 2.467 170 Y HA 0.254 4.803 4.550 -0.001 0.000 0.259 170 Y C 1.356 177.035 175.900 -0.368 0.000 1.084 170 Y CA -0.202 57.803 58.100 -0.157 0.000 1.275 170 Y CB -0.035 38.381 38.460 -0.073 0.000 1.208 170 Y HN -0.176 nan 8.280 nan 0.000 0.511 171 S N 1.055 116.517 115.700 -0.395 0.000 2.404 171 S HA 0.237 4.707 4.470 -0.000 0.000 0.309 171 S C -0.136 174.150 174.600 -0.522 0.000 1.076 171 S CA -0.321 57.695 58.200 -0.307 0.000 1.095 171 S CB -0.183 62.933 63.200 -0.139 0.000 0.972 171 S HN 0.340 nan 8.310 nan 0.000 0.484 172 H N 2.964 122.073 119.070 0.064 0.000 2.767 172 H HA 0.267 4.823 4.556 -0.000 0.000 0.260 172 H C 1.605 176.972 175.328 0.066 0.000 1.172 172 H CA -0.189 55.895 56.048 0.060 0.000 1.048 172 H CB 0.165 29.963 29.762 0.060 0.000 1.697 172 H HN 0.489 nan 8.280 nan 0.000 0.606 173 S N 1.088 116.855 115.700 0.111 0.000 2.378 173 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 173 S C 2.449 177.114 174.600 0.107 0.000 1.052 173 S CA 2.176 60.438 58.200 0.103 0.000 1.084 173 S CB -0.070 63.168 63.200 0.064 0.000 0.950 173 S HN 0.663 nan 8.310 nan 0.000 0.440 174 S N 0.839 116.595 115.700 0.094 0.000 2.368 174 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 174 S C 1.882 176.552 174.600 0.116 0.000 1.030 174 S CA 1.391 59.646 58.200 0.092 0.000 0.999 174 S CB -0.572 62.672 63.200 0.074 0.000 0.844 174 S HN 0.275 nan 8.310 nan 0.000 0.459 175 V N 1.810 121.808 119.914 0.140 0.000 2.379 175 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 175 V C 2.729 178.877 176.094 0.089 0.000 1.044 175 V CA 1.743 64.134 62.300 0.152 0.000 1.036 175 V CB -0.599 31.327 31.823 0.173 0.000 0.664 175 V HN 0.468 nan 8.190 nan 0.000 0.453 176 M N -0.770 118.889 119.600 0.099 0.000 2.159 176 M HA -0.106 4.373 4.480 -0.000 0.000 0.263 176 M C 2.144 178.501 176.300 0.095 0.000 1.063 176 M CA 1.733 57.081 55.300 0.081 0.000 1.110 176 M CB -1.142 31.528 32.600 0.117 0.000 1.374 176 M HN 0.257 nan 8.290 nan 0.000 0.411 177 L N -0.741 120.549 121.223 0.111 0.000 2.141 177 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 177 L C 2.551 179.481 176.870 0.101 0.000 1.094 177 L CA 0.863 55.773 54.840 0.117 0.000 0.763 177 L CB -0.499 41.628 42.059 0.112 0.000 0.908 177 L HN 0.302 nan 8.230 nan 0.000 0.437 178 E N 0.433 120.690 120.200 0.096 0.000 2.077 178 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 178 E C 2.264 178.905 176.600 0.068 0.000 0.989 178 E CA 1.293 57.752 56.400 0.099 0.000 0.800 178 E CB -0.062 29.736 29.700 0.162 0.000 0.746 178 E HN 0.500 nan 8.360 nan 0.000 0.452 179 I N 0.342 120.924 120.570 0.020 0.000 2.252 179 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 179 I C 2.464 178.641 176.117 0.099 0.000 1.102 179 I CA 0.502 61.800 61.300 -0.004 0.000 1.385 179 I CB -0.215 37.730 38.000 -0.091 0.000 1.064 179 I HN -0.075 nan 8.210 nan 0.000 0.414 180 V N 0.756 120.746 119.914 0.126 0.000 2.282 180 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 180 V C 2.523 178.711 176.094 0.157 0.000 1.057 180 V CA 2.373 64.799 62.300 0.210 0.000 1.032 180 V CB -0.618 31.346 31.823 0.236 0.000 0.645 180 V HN 0.512 nan 8.190 nan 0.000 0.447 181 E N -0.270 119.989 120.200 0.098 0.000 2.077 181 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 181 E C 2.221 178.805 176.600 -0.027 0.000 0.989 181 E CA 1.532 57.965 56.400 0.055 0.000 0.800 181 E CB -0.082 29.642 29.700 0.040 0.000 0.746 181 E HN 0.700 nan 8.360 nan 0.000 0.452 182 E N -0.718 119.428 120.200 -0.090 0.000 2.085 182 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 182 E C 1.860 178.216 176.600 -0.405 0.000 0.994 182 E CA 1.284 57.533 56.400 -0.251 0.000 0.801 182 E CB -0.093 29.405 29.700 -0.337 0.000 0.743 182 E HN 0.426 nan 8.360 nan 0.000 0.453 183 Y N -1.568 118.529 120.300 -0.338 0.000 2.347 183 Y HA -0.021 4.529 4.550 -0.000 0.000 0.294 183 Y C 1.521 177.032 175.900 -0.648 0.000 1.117 183 Y CA 0.704 58.419 58.100 -0.642 0.000 1.184 183 Y CB 0.300 38.109 38.460 -1.086 0.000 1.047 183 Y HN 0.004 nan 8.280 nan 0.000 0.546 184 F N -1.265 118.702 119.950 0.028 0.000 2.746 184 F HA 0.510 5.037 4.527 -0.000 0.000 0.313 184 F C 1.192 176.996 175.800 0.007 0.000 1.095 184 F CA 0.148 58.139 58.000 -0.014 0.000 1.224 184 F CB 0.269 39.252 39.000 -0.029 0.000 1.060 184 F HN -0.041 nan 8.300 nan 0.000 0.584 185 G N 0.791 109.666 108.800 0.126 0.000 2.710 185 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.668 185 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.668 185 G C 0.418 175.357 174.900 0.065 0.000 1.320 185 G CA -0.142 44.998 45.100 0.066 0.000 0.860 185 G HN 0.187 nan 8.290 nan 0.000 0.538 186 K N -1.015 119.379 120.400 -0.010 0.000 2.097 186 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 186 K C 2.205 178.801 176.600 -0.007 0.000 1.050 186 K CA 1.845 58.109 56.287 -0.040 0.000 0.938 186 K CB -0.214 32.212 32.500 -0.123 0.000 0.718 186 K HN 0.595 nan 8.250 nan 0.000 0.442 187 H N -0.050 119.039 119.070 0.031 0.000 2.321 187 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 187 H C 1.979 177.311 175.328 0.007 0.000 1.087 187 H CA 1.931 57.984 56.048 0.008 0.000 1.319 187 H CB -0.479 29.282 29.762 -0.000 0.000 1.379 187 H HN 0.230 nan 8.280 nan 0.000 0.501 188 T N 1.139 115.805 114.554 0.186 0.000 2.720 188 T HA -0.159 4.190 4.350 -0.000 0.000 0.268 188 T C 2.132 176.937 174.700 0.176 0.000 1.037 188 T CA 1.258 63.457 62.100 0.165 0.000 1.144 188 T CB 0.017 68.999 68.868 0.190 0.000 0.864 188 T HN 0.318 nan 8.240 nan 0.000 0.444 189 R N 1.149 121.744 120.500 0.159 0.000 2.080 189 R HA -0.149 4.190 4.340 -0.000 0.000 0.236 189 R C 2.121 178.489 176.300 0.114 0.000 1.137 189 R CA 1.769 57.951 56.100 0.138 0.000 0.943 189 R CB -0.363 29.996 30.300 0.098 0.000 0.846 189 R HN 0.308 nan 8.270 nan 0.000 0.431 190 N N 0.798 119.551 118.700 0.088 0.000 2.120 190 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 190 N C 1.946 177.476 175.510 0.032 0.000 1.024 190 N CA 1.071 54.160 53.050 0.065 0.000 0.852 190 N CB -0.331 38.202 38.487 0.078 0.000 1.003 190 N HN 0.226 nan 8.380 nan 0.000 0.424 191 L N 0.398 121.603 121.223 -0.029 0.000 2.012 191 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 191 L C 2.467 179.323 176.870 -0.023 0.000 1.073 191 L CA 1.562 56.266 54.840 -0.227 0.000 0.748 191 L CB -0.936 40.750 42.059 -0.621 0.000 0.891 191 L HN 0.212 nan 8.230 nan 0.000 0.431 192 G N -0.242 108.680 108.800 0.204 0.000 2.446 192 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 192 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 192 G C 1.364 176.452 174.900 0.314 0.000 1.168 192 G CA 1.217 46.552 45.100 0.392 0.000 0.771 192 G HN 0.402 nan 8.290 nan 0.000 0.551 193 N N -0.072 118.736 118.700 0.180 0.000 2.223 193 N HA -0.110 4.629 4.740 -0.000 0.000 0.185 193 N C 2.169 177.735 175.510 0.093 0.000 1.016 193 N CA 1.668 54.791 53.050 0.121 0.000 0.863 193 N CB -0.236 38.300 38.487 0.082 0.000 0.983 193 N HN 0.358 nan 8.380 nan 0.000 0.429 194 Q N -0.614 119.239 119.800 0.089 0.000 2.049 194 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 194 Q C 1.734 177.798 176.000 0.107 0.000 0.971 194 Q CA 1.320 57.158 55.803 0.058 0.000 0.833 194 Q CB -0.664 28.078 28.738 0.007 0.000 0.896 194 Q HN 0.482 nan 8.270 nan 0.000 0.434 195 F N 0.164 120.151 119.950 0.061 0.000 2.147 195 F HA -0.190 4.337 4.527 0.000 0.000 0.301 195 F C 1.246 177.099 175.800 0.088 0.000 1.084 195 F CA 1.394 59.471 58.000 0.129 0.000 1.268 195 F CB -0.139 39.042 39.000 0.303 0.000 1.009 195 F HN 0.135 nan 8.300 nan 0.000 0.486 196 L N -0.430 120.716 121.223 -0.128 0.000 2.492 196 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 196 L C 1.107 177.871 176.870 -0.176 0.000 1.132 196 L CA 0.327 55.009 54.840 -0.264 0.000 0.850 196 L CB -0.797 41.238 42.059 -0.041 0.000 0.966 196 L HN 0.151 nan 8.230 nan 0.000 0.454 197 S N 0.000 115.639 115.700 -0.102 0.000 2.498 197 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 197 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 197 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 197 S HN 0.000 nan 8.310 nan 0.000 0.517