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 1szo_1_J DATA FIRST_RESID 4 DATA SEQUENCE LATPFQEYSQ KYENIRLERD GGVLLVTVHT EGKSLVWTST AHDELAYCFH DATA SEQUENCE DIACDRENKV VILTGTGPSF CNEIDFTSFN LGTPHDWDEI IFEGQRLLNN DATA SEQUENCE LLSIEVPVIA AVNGPVTNAP EIPVMSDIVL AAESATFQDG PHFPSGIVPG DATA SEQUENCE DGAHVVWPHV LGSNRGRYFL LTGQELDART ALDYGAVNEV LSEQELLPRA DATA SEQUENCE WELARGIAEK PLLARRYARK VLTRQLRRVM EADLSLGLAH EALAAIDLG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.916 176.870 0.077 0.000 1.165 4 L CA 0.000 54.877 54.840 0.062 0.000 0.813 4 L CB 0.000 42.093 42.059 0.057 0.000 0.961 5 A N 0.527 123.393 122.820 0.077 0.000 2.425 5 A HA 0.511 4.830 4.320 -0.002 0.000 0.249 5 A C 0.181 177.834 177.584 0.115 0.000 1.084 5 A CA 0.406 52.494 52.037 0.084 0.000 0.781 5 A CB -0.210 18.830 19.000 0.067 0.000 1.019 5 A HN 0.211 nan 8.150 nan 0.000 0.490 6 T N 5.315 119.953 114.554 0.139 0.000 2.799 6 T HA 0.391 4.740 4.350 -0.002 0.000 0.296 6 T C -2.107 172.792 174.700 0.331 0.000 0.947 6 T CA -0.296 61.929 62.100 0.209 0.000 1.141 6 T CB 0.265 69.268 68.868 0.226 0.000 0.891 6 T HN 0.602 nan 8.240 nan 0.000 0.533 7 P HA 0.185 nan 4.420 nan 0.000 0.281 7 P C 0.763 178.177 177.300 0.191 0.000 1.249 7 P CA -0.786 62.459 63.100 0.242 0.000 0.810 7 P CB 0.851 32.631 31.700 0.134 0.000 1.008 8 F N 1.592 121.495 119.950 -0.079 0.000 2.115 8 F HA -0.293 4.233 4.527 -0.002 0.000 0.300 8 F C 2.684 178.217 175.800 -0.446 0.000 1.092 8 F CA 2.192 59.857 58.000 -0.558 0.000 1.245 8 F CB -0.210 38.635 39.000 -0.259 0.000 0.995 8 F HN 0.400 nan 8.300 nan 0.000 0.481 9 Q N 0.161 119.852 119.800 -0.182 0.000 2.152 9 Q HA -0.291 4.048 4.340 -0.002 0.000 0.206 9 Q C 1.988 177.828 176.000 -0.267 0.000 0.985 9 Q CA 2.284 57.960 55.803 -0.211 0.000 0.863 9 Q CB -0.269 28.438 28.738 -0.051 0.000 0.904 9 Q HN 0.630 nan 8.270 nan 0.000 0.422 10 E N -0.894 119.202 120.200 -0.174 0.000 2.086 10 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 10 E C 1.712 178.237 176.600 -0.125 0.000 0.975 10 E CA 1.116 57.454 56.400 -0.104 0.000 0.813 10 E CB -0.037 29.663 29.700 0.000 0.000 0.768 10 E HN 0.686 nan 8.360 nan 0.000 0.457 11 Y N -0.688 119.536 120.300 -0.127 0.000 2.517 11 Y HA 0.129 4.678 4.550 -0.001 0.000 0.281 11 Y C 2.069 177.880 175.900 -0.149 0.000 1.125 11 Y CA 0.561 58.597 58.100 -0.107 0.000 1.283 11 Y CB -0.385 38.120 38.460 0.075 0.000 1.042 11 Y HN -0.084 nan 8.280 nan 0.000 0.547 12 S N -0.441 114.830 115.700 -0.716 0.000 2.442 12 S HA -0.164 4.305 4.470 -0.002 0.000 0.236 12 S C 1.323 175.774 174.600 -0.247 0.000 1.007 12 S CA 1.049 58.862 58.200 -0.645 0.000 0.965 12 S CB -0.279 62.143 63.200 -1.297 0.000 0.773 12 S HN 0.558 nan 8.310 nan 0.000 0.504 13 Q N -0.154 119.511 119.800 -0.226 0.000 2.194 13 Q HA 0.320 4.659 4.340 -0.002 0.000 0.214 13 Q C 1.730 177.634 176.000 -0.160 0.000 0.838 13 Q CA 0.775 56.491 55.803 -0.146 0.000 0.972 13 Q CB 0.360 29.008 28.738 -0.150 0.000 1.131 13 Q HN 0.807 nan 8.270 nan 0.000 0.498 14 K N 0.026 120.265 120.400 -0.269 0.000 2.361 14 K HA 0.074 4.393 4.320 -0.002 0.000 0.196 14 K C 0.132 176.410 176.600 -0.536 0.000 1.039 14 K CA 0.707 56.697 56.287 -0.495 0.000 1.001 14 K CB 0.006 32.005 32.500 -0.834 0.000 0.795 14 K HN 0.188 nan 8.250 nan 0.000 0.495 15 Y N 1.044 121.336 120.300 -0.014 0.000 2.328 15 Y HA 0.195 4.744 4.550 -0.002 0.000 0.333 15 Y C 1.256 177.133 175.900 -0.038 0.000 0.958 15 Y CA -0.988 57.092 58.100 -0.033 0.000 1.167 15 Y CB 1.975 40.423 38.460 -0.021 0.000 1.151 15 Y HN 0.383 nan 8.280 nan 0.000 0.470 16 E N 0.561 120.787 120.200 0.044 0.000 2.268 16 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 16 E C 0.173 176.677 176.600 -0.159 0.000 0.995 16 E CA 1.234 57.623 56.400 -0.018 0.000 0.836 16 E CB 0.088 29.758 29.700 -0.051 0.000 0.763 16 E HN 0.547 nan 8.360 nan 0.000 0.491 17 N N 0.482 119.069 118.700 -0.188 0.000 2.230 17 N HA 0.230 4.970 4.740 -0.002 0.000 0.202 17 N C -0.473 174.863 175.510 -0.289 0.000 1.119 17 N CA 0.234 53.041 53.050 -0.405 0.000 0.851 17 N CB 1.015 39.344 38.487 -0.263 0.000 0.990 17 N HN 0.243 nan 8.380 nan 0.000 0.497 18 I N 0.791 121.343 120.570 -0.031 0.000 2.497 18 I HA 0.257 4.426 4.170 -0.002 0.000 0.284 18 I C -0.036 176.226 176.117 0.243 0.000 1.060 18 I CA -0.722 60.642 61.300 0.107 0.000 1.071 18 I CB 2.213 40.216 38.000 0.005 0.000 1.216 18 I HN -0.258 nan 8.210 nan 0.000 0.442 19 R N 6.605 127.283 120.500 0.297 0.000 2.390 19 R HA 0.660 4.999 4.340 -0.002 0.000 0.291 19 R C -1.447 174.958 176.300 0.176 0.000 1.070 19 R CA -0.258 55.956 56.100 0.190 0.000 1.014 19 R CB 0.816 31.168 30.300 0.085 0.000 1.007 19 R HN 0.634 nan 8.270 nan 0.000 0.466 20 L N 4.327 125.650 121.223 0.167 0.000 2.406 20 L HA 0.420 4.759 4.340 -0.002 0.000 0.270 20 L C -0.900 176.149 176.870 0.297 0.000 0.982 20 L CA -0.409 54.571 54.840 0.234 0.000 0.843 20 L CB 2.041 44.238 42.059 0.230 0.000 1.225 20 L HN 0.662 nan 8.230 nan 0.000 0.412 21 E N 3.152 123.548 120.200 0.327 0.000 2.246 21 E HA 0.543 4.892 4.350 -0.002 0.000 0.266 21 E C -1.109 175.659 176.600 0.281 0.000 0.880 21 E CA -0.868 55.728 56.400 0.327 0.000 0.762 21 E CB 3.179 33.027 29.700 0.248 0.000 1.180 21 E HN 0.342 nan 8.360 nan 0.000 0.416 22 R N 2.033 122.636 120.500 0.172 0.000 2.534 22 R HA 0.388 4.727 4.340 -0.002 0.000 0.301 22 R C -1.679 174.649 176.300 0.047 0.000 0.961 22 R CA -0.558 55.530 56.100 -0.021 0.000 0.871 22 R CB 1.240 31.234 30.300 -0.510 0.000 1.170 22 R HN 0.498 nan 8.270 nan 0.000 0.446 23 D N 1.985 122.472 120.400 0.146 0.000 2.788 23 D HA 0.316 4.955 4.640 -0.002 0.000 0.247 23 D C 0.043 176.415 176.300 0.120 0.000 1.236 23 D CA 0.394 54.464 54.000 0.116 0.000 0.898 23 D CB 1.526 42.390 40.800 0.107 0.000 1.401 23 D HN 0.727 nan 8.370 nan 0.000 0.549 24 G N 2.699 111.525 108.800 0.043 0.000 2.341 24 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.292 24 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.292 24 G C 1.143 176.062 174.900 0.031 0.000 1.021 24 G CA 0.765 45.887 45.100 0.036 0.000 0.905 24 G HN 1.685 nan 8.290 nan 0.000 0.508 25 G N -3.144 105.651 108.800 -0.007 0.000 2.212 25 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.266 25 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.266 25 G C 0.499 175.390 174.900 -0.016 0.000 0.978 25 G CA 0.585 45.667 45.100 -0.030 0.000 0.632 25 G HN 1.698 nan 8.290 nan 0.000 0.537 26 V N 1.652 121.591 119.914 0.041 0.000 2.408 26 V HA 0.556 4.675 4.120 -0.002 0.000 0.267 26 V C 0.459 176.540 176.094 -0.022 0.000 1.047 26 V CA -0.422 61.879 62.300 0.003 0.000 0.937 26 V CB 1.413 33.269 31.823 0.056 0.000 0.999 26 V HN 0.424 nan 8.190 nan 0.000 0.472 27 L N 7.012 128.197 121.223 -0.064 0.000 2.257 27 L HA 0.532 4.871 4.340 -0.002 0.000 0.290 27 L C -0.554 176.292 176.870 -0.040 0.000 1.044 27 L CA -0.167 54.670 54.840 -0.006 0.000 0.810 27 L CB 1.156 43.249 42.059 0.057 0.000 1.193 27 L HN 0.620 nan 8.230 nan 0.000 0.425 28 L N 6.705 127.934 121.223 0.009 0.000 2.264 28 L HA 0.526 4.865 4.340 -0.002 0.000 0.289 28 L C -0.885 176.055 176.870 0.117 0.000 1.044 28 L CA 0.005 54.847 54.840 0.002 0.000 0.807 28 L CB 1.295 43.402 42.059 0.081 0.000 1.192 28 L HN 0.411 nan 8.230 nan 0.000 0.425 29 V N 4.387 124.366 119.914 0.109 0.000 2.347 29 V HA 0.487 4.606 4.120 -0.002 0.000 0.280 29 V C 0.024 176.196 176.094 0.131 0.000 1.021 29 V CA -0.408 61.980 62.300 0.148 0.000 0.847 29 V CB 1.319 33.249 31.823 0.178 0.000 0.990 29 V HN 0.830 nan 8.190 nan 0.000 0.444 30 T N 4.563 119.195 114.554 0.131 0.000 2.815 30 T HA 0.461 4.810 4.350 -0.002 0.000 0.289 30 T C -0.185 174.594 174.700 0.133 0.000 1.000 30 T CA -0.424 61.742 62.100 0.111 0.000 0.958 30 T CB 1.438 70.369 68.868 0.104 0.000 0.944 30 T HN 0.635 nan 8.240 nan 0.000 0.442 31 V N 2.512 122.442 119.914 0.026 0.000 2.607 31 V HA 0.888 5.007 4.120 -0.002 0.000 0.289 31 V C -0.454 175.661 176.094 0.035 0.000 1.053 31 V CA -0.562 61.731 62.300 -0.012 0.000 0.996 31 V CB 0.423 32.178 31.823 -0.113 0.000 0.995 31 V HN 1.127 nan 8.190 nan 0.000 0.476 32 H N 0.382 119.423 119.070 -0.050 0.000 3.037 32 H HA 0.689 5.244 4.556 -0.002 0.000 0.336 32 H C -1.137 174.180 175.328 -0.018 0.000 1.323 32 H CA -0.533 55.495 56.048 -0.032 0.000 1.159 32 H CB 1.523 31.276 29.762 -0.015 0.000 1.882 32 H HN 0.555 nan 8.280 nan 0.000 0.535 33 T N 2.570 117.114 114.554 -0.017 0.000 2.864 33 T HA 0.234 4.584 4.350 -0.002 0.000 0.310 33 T C -0.493 174.269 174.700 0.104 0.000 1.040 33 T CA -0.618 61.453 62.100 -0.049 0.000 0.977 33 T CB 0.447 69.296 68.868 -0.030 0.000 0.976 33 T HN 0.806 nan 8.240 nan 0.000 0.459 34 E N 2.009 122.307 120.200 0.163 0.000 2.269 34 E HA -0.270 4.079 4.350 -0.002 0.000 0.223 34 E C 1.187 177.893 176.600 0.176 0.000 1.244 34 E CA 0.627 57.133 56.400 0.176 0.000 0.713 34 E CB -1.459 28.283 29.700 0.070 0.000 1.178 34 E HN 1.203 nan 8.360 nan 0.000 0.370 35 G N -0.358 108.605 108.800 0.271 0.000 2.196 35 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.268 35 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.268 35 G C 0.353 175.291 174.900 0.063 0.000 0.975 35 G CA 1.254 46.378 45.100 0.039 0.000 0.648 35 G HN 0.361 nan 8.290 nan 0.000 0.538 36 K N 0.235 120.695 120.400 0.099 0.000 2.267 36 K HA 0.621 4.940 4.320 -0.002 0.000 0.236 36 K C 0.584 177.227 176.600 0.072 0.000 1.030 36 K CA -0.458 55.868 56.287 0.065 0.000 0.930 36 K CB 0.849 33.379 32.500 0.049 0.000 1.182 36 K HN 0.089 nan 8.250 nan 0.000 0.474 37 S N 1.193 116.921 115.700 0.047 0.000 2.558 37 S HA -0.055 4.415 4.470 -0.002 0.000 0.291 37 S C -0.032 174.586 174.600 0.030 0.000 1.306 37 S CA -0.362 57.857 58.200 0.032 0.000 1.056 37 S CB 0.051 63.270 63.200 0.032 0.000 0.836 37 S HN 0.341 nan 8.310 nan 0.000 0.504 38 L N 4.898 126.124 121.223 0.005 0.000 2.490 38 L HA 0.182 4.521 4.340 -0.002 0.000 0.274 38 L C -0.601 176.311 176.870 0.070 0.000 1.201 38 L CA 0.502 55.352 54.840 0.018 0.000 0.869 38 L CB 0.266 42.328 42.059 0.005 0.000 1.123 38 L HN 0.409 nan 8.230 nan 0.000 0.484 39 V N 6.237 126.189 119.914 0.064 0.000 2.370 39 V HA 0.148 4.267 4.120 -0.002 0.000 0.279 39 V C -0.174 176.006 176.094 0.143 0.000 1.029 39 V CA -0.728 61.628 62.300 0.094 0.000 0.870 39 V CB 1.170 33.015 31.823 0.037 0.000 0.984 39 V HN 0.800 nan 8.190 nan 0.000 0.451 40 W N 5.917 127.214 121.300 -0.004 0.000 2.303 40 W HA 0.389 5.048 4.660 -0.002 0.000 0.318 40 W C 0.144 176.688 176.519 0.042 0.000 1.362 40 W CA 0.186 57.554 57.345 0.038 0.000 1.234 40 W CB 1.180 30.673 29.460 0.056 0.000 1.248 40 W HN 0.760 nan 8.180 nan 0.000 0.546 41 T N 0.791 115.041 114.554 -0.507 0.000 2.841 41 T HA 0.132 4.481 4.350 -0.002 0.000 0.296 41 T C 0.681 174.776 174.700 -1.010 0.000 1.166 41 T CA -0.403 61.304 62.100 -0.655 0.000 1.007 41 T CB 1.545 70.139 68.868 -0.457 0.000 1.253 41 T HN 0.311 nan 8.240 nan 0.000 0.511 42 S N 0.101 114.912 115.700 -1.481 0.000 2.374 42 S HA -0.155 4.314 4.470 -0.002 0.000 0.227 42 S C 1.917 176.239 174.600 -0.462 0.000 1.037 42 S CA 2.549 60.139 58.200 -1.016 0.000 1.024 42 S CB -1.273 61.396 63.200 -0.884 0.000 0.861 42 S HN 0.810 nan 8.310 nan 0.000 0.456 43 T N 1.883 116.187 114.554 -0.416 0.000 2.708 43 T HA -0.026 4.323 4.350 -0.002 0.000 0.266 43 T C 2.074 176.624 174.700 -0.250 0.000 1.037 43 T CA 1.473 63.419 62.100 -0.256 0.000 1.146 43 T CB -0.762 67.972 68.868 -0.223 0.000 0.865 43 T HN 0.555 nan 8.240 nan 0.000 0.435 44 A N 0.826 123.416 122.820 -0.382 0.000 1.902 44 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 44 A C 1.970 179.282 177.584 -0.454 0.000 1.181 44 A CA 2.262 54.055 52.037 -0.407 0.000 0.623 44 A CB -1.011 17.709 19.000 -0.467 0.000 0.818 44 A HN 0.761 nan 8.150 nan 0.000 0.443 45 H N -0.196 118.423 119.070 -0.752 0.000 2.290 45 H HA -0.162 4.393 4.556 -0.002 0.000 0.298 45 H C 1.521 176.784 175.328 -0.110 0.000 1.087 45 H CA 2.151 57.949 56.048 -0.416 0.000 1.291 45 H CB -0.050 29.562 29.762 -0.250 0.000 1.369 45 H HN 0.393 nan 8.280 nan 0.000 0.492 46 D N 0.106 120.583 120.400 0.129 0.000 2.123 46 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 46 D C 2.094 178.489 176.300 0.159 0.000 0.976 46 D CA 1.110 55.232 54.000 0.203 0.000 0.831 46 D CB -0.232 40.707 40.800 0.231 0.000 0.974 46 D HN 0.576 nan 8.370 nan 0.000 0.469 47 E N 0.232 120.447 120.200 0.024 0.000 2.085 47 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 47 E C 2.281 178.681 176.600 -0.333 0.000 0.994 47 E CA 0.533 56.911 56.400 -0.037 0.000 0.801 47 E CB -0.138 29.537 29.700 -0.041 0.000 0.743 47 E HN 0.274 nan 8.360 nan 0.000 0.453 48 L N 0.472 121.480 121.223 -0.357 0.000 2.083 48 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 48 L C 2.555 179.038 176.870 -0.645 0.000 1.083 48 L CA 1.039 55.498 54.840 -0.635 0.000 0.752 48 L CB -0.403 41.391 42.059 -0.442 0.000 0.899 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 A N -0.726 121.930 122.820 -0.274 0.000 1.877 49 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 49 A C 2.035 179.518 177.584 -0.167 0.000 1.186 49 A CA 1.572 53.513 52.037 -0.159 0.000 0.620 49 A CB -0.894 18.000 19.000 -0.176 0.000 0.822 49 A HN 0.377 nan 8.150 nan 0.000 0.443 50 Y N -1.162 119.081 120.300 -0.094 0.000 2.200 50 Y HA -0.228 4.321 4.550 -0.001 0.000 0.290 50 Y C 2.945 178.813 175.900 -0.053 0.000 1.137 50 Y CA 1.187 59.300 58.100 0.022 0.000 1.163 50 Y CB -0.781 37.782 38.460 0.171 0.000 0.988 50 Y HN 0.488 nan 8.280 nan 0.000 0.518 51 C N -0.250 118.847 119.300 -0.338 0.000 2.429 51 C HA -0.205 4.254 4.460 -0.002 0.000 0.277 51 C C 2.615 177.512 174.990 -0.155 0.000 1.262 51 C CA 0.778 59.495 59.018 -0.503 0.000 1.733 51 C CB -1.577 25.569 27.740 -0.990 0.000 2.010 51 C HN 0.495 nan 8.230 nan 0.000 0.483 52 F N 0.513 120.403 119.950 -0.101 0.000 2.216 52 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 52 F C 2.489 178.255 175.800 -0.057 0.000 1.085 52 F CA 1.728 59.690 58.000 -0.063 0.000 1.326 52 F CB -1.520 37.451 39.000 -0.049 0.000 1.027 52 F HN 0.503 nan 8.300 nan 0.000 0.497 53 H N 0.406 119.518 119.070 0.069 0.000 2.321 53 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 53 H C 1.506 176.805 175.328 -0.049 0.000 1.087 53 H CA 1.974 58.023 56.048 0.003 0.000 1.319 53 H CB -0.116 29.632 29.762 -0.023 0.000 1.379 53 H HN 0.110 nan 8.280 nan 0.000 0.501 54 D N 0.689 120.965 120.400 -0.205 0.000 2.123 54 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 54 D C 2.522 178.494 176.300 -0.547 0.000 0.992 54 D CA 0.997 54.683 54.000 -0.523 0.000 0.833 54 D CB -0.259 40.082 40.800 -0.765 0.000 0.954 54 D HN 0.472 nan 8.370 nan 0.000 0.455 55 I N 1.103 121.514 120.570 -0.265 0.000 2.252 55 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 55 I C 2.478 178.575 176.117 -0.034 0.000 1.102 55 I CA 0.945 62.228 61.300 -0.029 0.000 1.385 55 I CB -0.173 37.911 38.000 0.140 0.000 1.064 55 I HN -0.080 nan 8.210 nan 0.000 0.414 56 A N -0.402 122.373 122.820 -0.076 0.000 1.933 56 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 56 A C 2.265 179.788 177.584 -0.103 0.000 1.175 56 A CA 1.809 53.800 52.037 -0.078 0.000 0.628 56 A CB -1.100 17.853 19.000 -0.079 0.000 0.814 56 A HN 0.566 nan 8.150 nan 0.000 0.444 57 C N -0.154 119.028 119.300 -0.197 0.000 2.618 57 C HA 0.126 4.585 4.460 -0.002 0.000 0.264 57 C C 0.747 175.707 174.990 -0.049 0.000 1.334 57 C CA -0.140 58.783 59.018 -0.157 0.000 1.731 57 C CB -1.075 26.493 27.740 -0.286 0.000 1.852 57 C HN 0.548 nan 8.230 nan 0.000 0.566 58 D N 0.450 120.847 120.400 -0.006 0.000 2.428 58 D HA 0.309 4.948 4.640 -0.002 0.000 0.221 58 D C 1.267 177.610 176.300 0.072 0.000 1.123 58 D CA -0.006 54.054 54.000 0.100 0.000 0.869 58 D CB 0.777 41.740 40.800 0.270 0.000 1.032 58 D HN 0.300 nan 8.370 nan 0.000 0.506 59 R N 2.122 122.652 120.500 0.050 0.000 2.241 59 R HA -0.082 4.257 4.340 -0.002 0.000 0.224 59 R C 1.759 178.069 176.300 0.018 0.000 1.101 59 R CA 1.348 57.463 56.100 0.025 0.000 0.995 59 R CB -1.064 29.247 30.300 0.019 0.000 0.870 59 R HN 0.453 nan 8.270 nan 0.000 0.463 60 E N 0.914 121.131 120.200 0.029 0.000 2.427 60 E HA 0.005 4.354 4.350 -0.002 0.000 0.196 60 E C -0.161 176.423 176.600 -0.027 0.000 1.028 60 E CA 0.040 56.437 56.400 -0.004 0.000 0.864 60 E CB -0.267 29.425 29.700 -0.014 0.000 0.813 60 E HN 0.657 nan 8.360 nan 0.000 0.514 61 N N 1.379 120.083 118.700 0.005 0.000 2.420 61 N HA 0.102 4.841 4.740 -0.002 0.000 0.262 61 N C 0.653 176.157 175.510 -0.010 0.000 1.144 61 N CA 0.187 53.237 53.050 -0.001 0.000 0.952 61 N CB 1.137 39.656 38.487 0.053 0.000 1.081 61 N HN 0.267 nan 8.380 nan 0.000 0.480 62 K N 0.552 120.939 120.400 -0.023 0.000 2.242 62 K HA 0.130 4.449 4.320 -0.002 0.000 0.200 62 K C 0.405 176.989 176.600 -0.027 0.000 1.050 62 K CA 0.475 56.748 56.287 -0.024 0.000 0.981 62 K CB 0.697 33.184 32.500 -0.021 0.000 0.795 62 K HN 0.282 nan 8.250 nan 0.000 0.477 63 V N 0.677 120.572 119.914 -0.032 0.000 3.077 63 V HA 0.304 4.423 4.120 -0.002 0.000 0.299 63 V C -1.917 174.143 176.094 -0.058 0.000 1.276 63 V CA -0.882 61.391 62.300 -0.045 0.000 0.993 63 V CB 2.335 34.127 31.823 -0.052 0.000 1.076 63 V HN -0.213 nan 8.190 nan 0.000 0.434 64 V N 6.746 126.626 119.914 -0.057 0.000 2.495 64 V HA 0.595 4.714 4.120 -0.002 0.000 0.298 64 V C -0.256 175.790 176.094 -0.081 0.000 1.031 64 V CA -0.442 61.830 62.300 -0.046 0.000 0.871 64 V CB 1.714 33.539 31.823 0.004 0.000 0.988 64 V HN 0.705 nan 8.190 nan 0.000 0.432 65 I N 5.627 126.126 120.570 -0.118 0.000 2.362 65 I HA 0.442 4.611 4.170 -0.002 0.000 0.289 65 I C -0.661 175.450 176.117 -0.010 0.000 0.994 65 I CA -0.371 60.854 61.300 -0.126 0.000 1.158 65 I CB 1.535 39.348 38.000 -0.312 0.000 1.315 65 I HN 0.327 nan 8.210 nan 0.000 0.451 66 L N 6.101 127.362 121.223 0.064 0.000 2.287 66 L HA 0.619 4.958 4.340 -0.002 0.000 0.287 66 L C -0.005 177.017 176.870 0.252 0.000 1.022 66 L CA -0.108 54.840 54.840 0.180 0.000 0.814 66 L CB 1.715 43.916 42.059 0.237 0.000 1.217 66 L HN 0.579 nan 8.230 nan 0.000 0.420 67 T N 1.356 116.065 114.554 0.258 0.000 2.787 67 T HA 0.728 5.077 4.350 -0.002 0.000 0.297 67 T C -0.244 174.512 174.700 0.093 0.000 1.221 67 T CA -0.084 62.196 62.100 0.301 0.000 1.006 67 T CB 1.989 70.965 68.868 0.180 0.000 1.328 67 T HN 0.689 nan 8.240 nan 0.000 0.509 68 G N -0.118 108.697 108.800 0.025 0.000 2.971 68 G HA2 0.664 4.623 3.960 -0.002 0.000 0.235 68 G HA3 0.664 4.623 3.960 -0.002 0.000 0.235 68 G C -0.849 174.048 174.900 -0.004 0.000 1.351 68 G CA -0.344 44.645 45.100 -0.185 0.000 1.039 68 G HN 0.785 nan 8.290 nan 0.000 0.563 69 T N -2.164 112.387 114.554 -0.006 0.000 2.900 69 T HA 0.629 4.978 4.350 -0.002 0.000 0.303 69 T C 0.335 175.056 174.700 0.036 0.000 1.142 69 T CA 1.398 63.519 62.100 0.033 0.000 1.007 69 T CB 0.906 69.794 68.868 0.035 0.000 1.156 69 T HN 2.374 nan 8.240 nan 0.000 0.490 70 G N 4.089 112.913 108.800 0.040 0.000 2.645 70 G HA2 -0.144 3.816 3.960 -0.002 0.000 0.239 70 G HA3 -0.144 3.816 3.960 -0.002 0.000 0.239 70 G C -1.929 172.997 174.900 0.043 0.000 1.331 70 G CA -0.029 45.094 45.100 0.038 0.000 0.890 70 G HN 0.674 nan 8.290 nan 0.000 0.572 71 P HA 0.183 nan 4.420 nan 0.000 0.225 71 P C 0.660 177.986 177.300 0.044 0.000 1.156 71 P CA 1.368 64.490 63.100 0.038 0.000 0.787 71 P CB 0.159 31.876 31.700 0.030 0.000 0.802 72 S N -1.118 114.613 115.700 0.051 0.000 2.536 72 S HA 0.362 4.831 4.470 -0.002 0.000 0.298 72 S C 0.144 174.805 174.600 0.102 0.000 1.083 72 S CA -0.555 57.687 58.200 0.069 0.000 0.995 72 S CB 1.339 64.572 63.200 0.056 0.000 1.058 72 S HN -0.052 nan 8.310 nan 0.000 0.488 73 F N 1.492 121.443 119.950 0.000 0.000 2.098 73 F HA 0.206 4.732 4.527 -0.001 0.000 0.294 73 F C 0.891 176.722 175.800 0.051 0.000 1.107 73 F CA 0.766 58.782 58.000 0.026 0.000 1.234 73 F CB 0.265 39.266 39.000 0.001 0.000 1.002 73 F HN 0.583 nan 8.300 nan 0.000 0.472 74 C N 2.718 122.167 119.300 0.248 0.000 3.080 74 C HA 0.308 4.767 4.460 -0.002 0.000 0.388 74 C C -0.687 174.372 174.990 0.116 0.000 1.079 74 C CA -0.404 58.702 59.018 0.145 0.000 1.289 74 C CB -0.431 27.412 27.740 0.172 0.000 1.702 74 C HN 0.620 nan 8.230 nan 0.000 0.516 75 N N 3.010 121.758 118.700 0.080 0.000 2.451 75 N HA 0.234 4.973 4.740 -0.002 0.000 0.271 75 N C -0.530 175.009 175.510 0.048 0.000 1.410 75 N CA 0.009 53.090 53.050 0.050 0.000 0.884 75 N CB 0.449 38.957 38.487 0.035 0.000 1.332 75 N HN 0.870 nan 8.380 nan 0.000 0.498 76 E N 0.464 120.704 120.200 0.068 0.000 2.331 76 E HA 0.518 4.867 4.350 -0.002 0.000 0.275 76 E C -1.729 174.931 176.600 0.101 0.000 0.895 76 E CA -0.757 55.684 56.400 0.069 0.000 0.753 76 E CB 2.482 32.220 29.700 0.063 0.000 1.216 76 E HN 0.265 nan 8.360 nan 0.000 0.434 77 I N 2.207 122.820 120.570 0.071 0.000 2.730 77 I HA 0.354 4.524 4.170 -0.002 0.000 0.298 77 I C -1.590 174.551 176.117 0.040 0.000 1.089 77 I CA -0.638 60.701 61.300 0.065 0.000 1.041 77 I CB 1.885 39.811 38.000 -0.122 0.000 1.235 77 I HN 0.461 nan 8.210 nan 0.000 0.423 78 D N 5.627 126.060 120.400 0.056 0.000 2.477 78 D HA 0.219 4.859 4.640 -0.002 0.000 0.239 78 D C 0.473 176.865 176.300 0.154 0.000 1.102 78 D CA -0.207 53.835 54.000 0.071 0.000 0.901 78 D CB 0.367 41.173 40.800 0.009 0.000 1.026 78 D HN 0.379 nan 8.370 nan 0.000 0.515 79 F N 0.998 121.076 119.950 0.214 0.000 2.250 79 F HA -0.156 4.370 4.527 -0.001 0.000 0.301 79 F C 2.690 178.621 175.800 0.218 0.000 1.077 79 F CA 1.631 59.787 58.000 0.260 0.000 1.348 79 F CB -0.404 38.668 39.000 0.121 0.000 1.040 79 F HN 0.422 nan 8.300 nan 0.000 0.509 80 T N -3.374 111.344 114.554 0.272 0.000 3.072 80 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 80 T C 2.019 176.745 174.700 0.044 0.000 1.127 80 T CA 0.917 63.101 62.100 0.140 0.000 1.107 80 T CB -0.704 68.212 68.868 0.080 0.000 0.910 80 T HN 0.286 nan 8.240 nan 0.000 0.513 81 S N -0.037 115.639 115.700 -0.041 0.000 2.522 81 S HA 0.219 4.688 4.470 -0.002 0.000 0.227 81 S C 0.114 174.475 174.600 -0.399 0.000 0.986 81 S CA -0.587 57.451 58.200 -0.270 0.000 0.929 81 S CB -0.768 62.167 63.200 -0.442 0.000 0.769 81 S HN 0.495 nan 8.310 nan 0.000 0.529 82 F N 2.144 122.050 119.950 -0.073 0.000 2.422 82 F HA 0.514 5.040 4.527 -0.001 0.000 0.333 82 F C 0.238 175.973 175.800 -0.109 0.000 1.095 82 F CA -1.307 56.621 58.000 -0.121 0.000 1.038 82 F CB 0.903 39.833 39.000 -0.117 0.000 1.156 82 F HN -0.044 nan 8.300 nan 0.000 0.483 83 N N 3.949 122.650 118.700 0.003 0.000 2.485 83 N HA 0.329 5.068 4.740 -0.002 0.000 0.243 83 N C -0.194 175.200 175.510 -0.194 0.000 0.987 83 N CA -0.150 52.862 53.050 -0.063 0.000 0.940 83 N CB 1.350 39.795 38.487 -0.070 0.000 1.122 83 N HN 0.618 nan 8.380 nan 0.000 0.509 84 L N 0.189 121.343 121.223 -0.116 0.000 3.014 84 L HA 0.346 4.686 4.340 -0.002 0.000 0.263 84 L C 1.728 178.736 176.870 0.230 0.000 1.207 84 L CA -0.102 54.673 54.840 -0.108 0.000 1.017 84 L CB 0.642 42.739 42.059 0.063 0.000 1.360 84 L HN 0.491 nan 8.230 nan 0.000 0.560 85 G N -0.006 108.858 108.800 0.105 0.000 2.662 85 G HA2 0.040 3.999 3.960 -0.002 0.000 0.212 85 G HA3 0.040 3.999 3.960 -0.002 0.000 0.212 85 G C 0.672 175.640 174.900 0.113 0.000 1.141 85 G CA 0.870 46.038 45.100 0.114 0.000 0.797 85 G HN 0.336 nan 8.290 nan 0.000 0.531 86 T N -3.694 110.908 114.554 0.080 0.000 2.901 86 T HA 0.569 4.919 4.350 -0.002 0.000 0.293 86 T C -2.416 172.325 174.700 0.068 0.000 1.084 86 T CA -1.541 60.554 62.100 -0.009 0.000 1.008 86 T CB 2.641 71.342 68.868 -0.278 0.000 1.170 86 T HN -0.197 nan 8.240 nan 0.000 0.509 87 P HA -0.129 nan 4.420 nan 0.000 0.216 87 P C 1.590 178.967 177.300 0.128 0.000 1.153 87 P CA 1.327 64.501 63.100 0.123 0.000 0.848 87 P CB -0.248 31.511 31.700 0.097 0.000 0.787 88 H N -1.375 117.771 119.070 0.127 0.000 2.423 88 H HA -0.014 4.541 4.556 -0.002 0.000 0.297 88 H C 0.953 176.341 175.328 0.099 0.000 1.075 88 H CA 1.064 57.170 56.048 0.096 0.000 1.342 88 H CB -0.899 28.897 29.762 0.057 0.000 1.395 88 H HN 0.081 nan 8.280 nan 0.000 0.530 89 D N 0.825 121.085 120.400 -0.233 0.000 2.123 89 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 89 D C 1.869 178.141 176.300 -0.046 0.000 0.976 89 D CA 0.666 54.599 54.000 -0.111 0.000 0.831 89 D CB -0.612 40.066 40.800 -0.204 0.000 0.974 89 D HN 0.439 nan 8.370 nan 0.000 0.469 90 W N 1.313 122.604 121.300 -0.016 0.000 2.374 90 W HA -0.130 4.529 4.660 -0.001 0.000 0.288 90 W C 2.065 178.632 176.519 0.080 0.000 1.218 90 W CA 0.798 58.166 57.345 0.038 0.000 1.245 90 W CB -0.138 29.337 29.460 0.025 0.000 1.126 90 W HN -0.021 nan 8.180 nan 0.000 0.545 91 D N 0.192 120.762 120.400 0.283 0.000 2.144 91 D HA -0.187 4.452 4.640 -0.002 0.000 0.199 91 D C 1.689 178.129 176.300 0.233 0.000 0.984 91 D CA 1.521 55.666 54.000 0.242 0.000 0.834 91 D CB -0.071 40.838 40.800 0.181 0.000 0.955 91 D HN 0.188 nan 8.370 nan 0.000 0.465 92 E N -0.418 119.884 120.200 0.170 0.000 2.110 92 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 92 E C 2.310 179.034 176.600 0.207 0.000 0.988 92 E CA 0.687 57.187 56.400 0.168 0.000 0.804 92 E CB 0.000 29.759 29.700 0.098 0.000 0.745 92 E HN 0.431 nan 8.360 nan 0.000 0.458 93 I N 0.809 121.458 120.570 0.131 0.000 2.252 93 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 93 I C 2.308 178.591 176.117 0.277 0.000 1.102 93 I CA 0.921 62.288 61.300 0.112 0.000 1.385 93 I CB -0.192 37.727 38.000 -0.135 0.000 1.064 93 I HN 0.102 nan 8.210 nan 0.000 0.414 94 I N 0.137 120.907 120.570 0.333 0.000 2.163 94 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 94 I C 2.534 178.820 176.117 0.282 0.000 1.085 94 I CA 1.679 63.173 61.300 0.324 0.000 1.347 94 I CB -0.393 37.792 38.000 0.308 0.000 1.044 94 I HN 0.148 nan 8.210 nan 0.000 0.408 95 F N 1.905 121.951 119.950 0.161 0.000 2.102 95 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 95 F C 2.549 178.419 175.800 0.116 0.000 1.105 95 F CA 1.683 59.754 58.000 0.119 0.000 1.239 95 F CB -0.111 38.947 39.000 0.097 0.000 0.991 95 F HN -0.009 nan 8.300 nan 0.000 0.474 96 E N 0.091 120.454 120.200 0.271 0.000 2.152 96 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 96 E C 2.494 179.196 176.600 0.170 0.000 0.983 96 E CA 0.985 57.502 56.400 0.195 0.000 0.818 96 E CB -1.068 28.850 29.700 0.364 0.000 0.758 96 E HN 0.525 nan 8.360 nan 0.000 0.467 97 G N 1.066 110.053 108.800 0.312 0.000 2.408 97 G HA2 -0.280 3.680 3.960 -0.002 0.000 0.217 97 G HA3 -0.280 3.680 3.960 -0.002 0.000 0.217 97 G C 1.552 176.525 174.900 0.121 0.000 1.150 97 G CA 0.454 45.729 45.100 0.293 0.000 0.776 97 G HN 0.251 nan 8.290 nan 0.000 0.542 98 Q N -0.168 119.660 119.800 0.047 0.000 2.050 98 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 98 Q C 2.801 178.733 176.000 -0.114 0.000 0.980 98 Q CA 1.060 56.837 55.803 -0.043 0.000 0.840 98 Q CB -0.128 28.547 28.738 -0.106 0.000 0.898 98 Q HN 0.367 nan 8.270 nan 0.000 0.424 99 R N 0.097 120.473 120.500 -0.208 0.000 2.120 99 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 99 R C 2.257 178.505 176.300 -0.087 0.000 1.123 99 R CA 0.833 56.802 56.100 -0.218 0.000 0.975 99 R CB -0.318 29.773 30.300 -0.349 0.000 0.866 99 R HN 0.170 nan 8.270 nan 0.000 0.446 100 L N 0.901 122.096 121.223 -0.046 0.000 1.989 100 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 100 L C 1.822 178.765 176.870 0.120 0.000 1.071 100 L CA 1.821 56.689 54.840 0.047 0.000 0.749 100 L CB -0.309 41.725 42.059 -0.043 0.000 0.890 100 L HN 0.134 nan 8.230 nan 0.000 0.431 101 L N -0.843 120.405 121.223 0.042 0.000 2.162 101 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 101 L C 2.244 179.081 176.870 -0.056 0.000 1.086 101 L CA 0.598 55.434 54.840 -0.006 0.000 0.778 101 L CB -0.757 41.298 42.059 -0.008 0.000 0.928 101 L HN 0.327 nan 8.230 nan 0.000 0.446 102 N N 0.516 119.185 118.700 -0.051 0.000 2.188 102 N HA -0.142 4.597 4.740 -0.002 0.000 0.184 102 N C 1.570 177.048 175.510 -0.054 0.000 1.018 102 N CA 1.083 54.094 53.050 -0.065 0.000 0.858 102 N CB -0.387 38.056 38.487 -0.073 0.000 0.989 102 N HN 0.316 nan 8.380 nan 0.000 0.426 103 N N 1.092 119.780 118.700 -0.019 0.000 2.188 103 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 103 N C 1.792 177.277 175.510 -0.041 0.000 1.018 103 N CA 0.277 53.346 53.050 0.032 0.000 0.858 103 N CB -0.526 38.036 38.487 0.124 0.000 0.989 103 N HN 0.165 nan 8.380 nan 0.000 0.426 104 L N 1.156 122.278 121.223 -0.168 0.000 2.012 104 L HA -0.038 4.301 4.340 -0.002 0.000 0.210 104 L C 1.838 178.522 176.870 -0.310 0.000 1.073 104 L CA 1.438 55.959 54.840 -0.531 0.000 0.748 104 L CB -0.662 40.971 42.059 -0.709 0.000 0.891 104 L HN 0.120 nan 8.230 nan 0.000 0.431 105 L N -0.583 120.523 121.223 -0.196 0.000 2.275 105 L HA -0.109 4.230 4.340 -0.002 0.000 0.215 105 L C 2.454 179.261 176.870 -0.105 0.000 1.119 105 L CA 1.081 55.834 54.840 -0.145 0.000 0.790 105 L CB -0.638 41.348 42.059 -0.122 0.000 0.919 105 L HN 0.524 nan 8.230 nan 0.000 0.443 106 S N -0.519 115.130 115.700 -0.085 0.000 2.522 106 S HA 0.040 4.509 4.470 -0.002 0.000 0.227 106 S C 0.881 175.451 174.600 -0.050 0.000 0.986 106 S CA -0.230 57.941 58.200 -0.049 0.000 0.929 106 S CB -0.516 62.675 63.200 -0.015 0.000 0.769 106 S HN 0.232 nan 8.310 nan 0.000 0.529 107 I N 2.406 122.928 120.570 -0.080 0.000 2.662 107 I HA 0.051 4.220 4.170 -0.002 0.000 0.285 107 I C 0.800 176.887 176.117 -0.050 0.000 1.161 107 I CA 0.452 61.712 61.300 -0.068 0.000 1.415 107 I CB 0.508 38.447 38.000 -0.102 0.000 1.385 107 I HN 0.316 nan 8.210 nan 0.000 0.552 108 E N 5.974 126.160 120.200 -0.023 0.000 2.511 108 E HA 0.166 4.515 4.350 -0.002 0.000 0.214 108 E C -0.722 175.878 176.600 -0.000 0.000 1.062 108 E CA -0.191 56.209 56.400 0.000 0.000 1.213 108 E CB 0.547 30.266 29.700 0.032 0.000 1.214 108 E HN 0.523 nan 8.360 nan 0.000 0.441 109 V N -3.119 116.784 119.914 -0.019 0.000 3.001 109 V HA 0.630 4.749 4.120 -0.002 0.000 0.314 109 V C -2.888 173.186 176.094 -0.034 0.000 1.099 109 V CA -3.256 59.031 62.300 -0.023 0.000 0.989 109 V CB 1.754 33.563 31.823 -0.023 0.000 1.040 109 V HN -0.114 nan 8.190 nan 0.000 0.434 110 P HA 0.280 nan 4.420 nan 0.000 0.266 110 P C -0.837 176.431 177.300 -0.053 0.000 1.195 110 P CA 0.136 63.210 63.100 -0.043 0.000 0.768 110 P CB 0.712 32.390 31.700 -0.037 0.000 0.838 111 V N 5.153 125.029 119.914 -0.063 0.000 2.487 111 V HA 0.396 4.515 4.120 -0.002 0.000 0.298 111 V C 0.200 176.256 176.094 -0.062 0.000 1.028 111 V CA -0.405 61.854 62.300 -0.067 0.000 0.860 111 V CB 1.455 33.223 31.823 -0.092 0.000 0.991 111 V HN 0.375 nan 8.190 nan 0.000 0.427 112 I N 3.912 124.447 120.570 -0.058 0.000 2.378 112 I HA 0.706 4.875 4.170 -0.002 0.000 0.291 112 I C 0.417 176.517 176.117 -0.028 0.000 0.992 112 I CA -0.432 60.837 61.300 -0.052 0.000 1.154 112 I CB 1.852 39.811 38.000 -0.069 0.000 1.315 112 I HN 0.684 nan 8.210 nan 0.000 0.448 113 A N 5.166 127.977 122.820 -0.016 0.000 2.301 113 A HA 0.845 5.164 4.320 -0.002 0.000 0.312 113 A C -0.164 177.439 177.584 0.031 0.000 1.182 113 A CA -0.476 51.571 52.037 0.017 0.000 0.826 113 A CB 0.889 19.879 19.000 -0.017 0.000 1.134 113 A HN 0.795 nan 8.150 nan 0.000 0.501 114 A N 2.818 125.686 122.820 0.080 0.000 2.536 114 A HA 0.557 4.876 4.320 -0.002 0.000 0.329 114 A C -0.597 177.079 177.584 0.153 0.000 1.321 114 A CA -0.360 51.734 52.037 0.094 0.000 0.804 114 A CB 0.283 19.331 19.000 0.081 0.000 1.126 114 A HN 0.905 nan 8.150 nan 0.000 0.480 115 V N 4.619 124.589 119.914 0.093 0.000 2.353 115 V HA 0.080 4.199 4.120 -0.002 0.000 0.264 115 V C 1.089 177.244 176.094 0.102 0.000 1.049 115 V CA -0.244 62.086 62.300 0.050 0.000 0.896 115 V CB 0.174 31.949 31.823 -0.080 0.000 1.025 115 V HN 0.956 nan 8.190 nan 0.000 0.475 116 N N 3.860 122.681 118.700 0.201 0.000 2.412 116 N HA 0.148 4.887 4.740 -0.002 0.000 0.184 116 N C 0.520 176.085 175.510 0.091 0.000 1.101 116 N CA 0.820 53.953 53.050 0.138 0.000 0.881 116 N CB 1.379 39.958 38.487 0.153 0.000 0.969 116 N HN 0.673 nan 8.380 nan 0.000 0.459 117 G N -0.148 108.698 108.800 0.076 0.000 2.427 117 G HA2 0.311 4.270 3.960 -0.002 0.000 0.306 117 G HA3 0.311 4.270 3.960 -0.002 0.000 0.306 117 G C -3.301 171.574 174.900 -0.042 0.000 1.280 117 G CA -0.901 44.210 45.100 0.019 0.000 0.837 117 G HN -0.122 nan 8.290 nan 0.000 0.482 118 P HA 0.285 nan 4.420 nan 0.000 0.264 118 P C -0.482 176.797 177.300 -0.034 0.000 1.183 118 P CA 0.127 63.172 63.100 -0.092 0.000 0.763 118 P CB 1.231 32.910 31.700 -0.036 0.000 0.807 119 V N 3.928 123.771 119.914 -0.119 0.000 2.447 119 V HA 0.350 4.469 4.120 -0.002 0.000 0.292 119 V C 0.688 176.792 176.094 0.017 0.000 1.021 119 V CA 0.135 62.441 62.300 0.010 0.000 0.850 119 V CB 1.495 33.305 31.823 -0.023 0.000 1.005 119 V HN 0.723 nan 8.190 nan 0.000 0.426 120 T N 1.843 116.411 114.554 0.023 0.000 3.003 120 T HA 0.383 4.732 4.350 -0.002 0.000 0.261 120 T C 0.356 175.027 174.700 -0.048 0.000 1.003 120 T CA -0.208 61.892 62.100 -0.000 0.000 0.917 120 T CB -0.086 68.775 68.868 -0.012 0.000 1.084 120 T HN 0.529 nan 8.240 nan 0.000 0.522 121 N N 1.541 120.176 118.700 -0.109 0.000 2.296 121 N HA 0.544 5.284 4.740 -0.002 0.000 0.294 121 N C 0.003 175.225 175.510 -0.479 0.000 1.033 121 N CA 0.111 52.947 53.050 -0.356 0.000 0.839 121 N CB 1.849 40.040 38.487 -0.493 0.000 1.395 121 N HN 0.383 nan 8.380 nan 0.000 0.479 122 A N 2.248 124.786 122.820 -0.471 0.000 2.704 122 A HA -0.134 4.185 4.320 -0.002 0.000 0.299 122 A C -1.181 176.417 177.584 0.023 0.000 1.507 122 A CA 0.335 52.209 52.037 -0.273 0.000 0.776 122 A CB -1.267 17.325 19.000 -0.681 0.000 1.027 122 A HN 0.614 nan 8.150 nan 0.000 0.475 123 P HA -0.166 nan 4.420 nan 0.000 0.226 123 P C 1.353 178.858 177.300 0.342 0.000 1.153 123 P CA 1.272 64.591 63.100 0.365 0.000 0.777 123 P CB 0.043 32.116 31.700 0.621 0.000 0.794 124 E N 0.806 121.162 120.200 0.260 0.000 2.204 124 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 124 E C 1.985 178.525 176.600 -0.100 0.000 0.989 124 E CA 0.759 57.106 56.400 -0.089 0.000 0.824 124 E CB -1.170 28.488 29.700 -0.071 0.000 0.756 124 E HN 0.285 nan 8.360 nan 0.000 0.477 125 I N 2.229 122.814 120.570 0.025 0.000 2.113 125 I HA -0.189 3.980 4.170 -0.002 0.000 0.238 125 I C -0.243 175.869 176.117 -0.008 0.000 1.070 125 I CA 1.748 63.078 61.300 0.050 0.000 1.332 125 I CB -1.641 36.489 38.000 0.216 0.000 1.044 125 I HN 0.143 nan 8.210 nan 0.000 0.402 126 P HA -0.126 nan 4.420 nan 0.000 0.218 126 P C 1.736 178.964 177.300 -0.120 0.000 1.149 126 P CA 1.602 64.651 63.100 -0.086 0.000 0.817 126 P CB -0.330 31.224 31.700 -0.242 0.000 0.785 127 V N -4.404 115.401 119.914 -0.182 0.000 3.217 127 V HA 0.001 4.120 4.120 -0.002 0.000 0.264 127 V C 2.159 178.078 176.094 -0.291 0.000 1.135 127 V CA 1.097 63.216 62.300 -0.301 0.000 1.142 127 V CB -1.503 29.996 31.823 -0.540 0.000 0.754 127 V HN -0.081 nan 8.190 nan 0.000 0.484 128 M N 0.966 120.420 119.600 -0.243 0.000 2.619 128 M HA 0.095 4.574 4.480 -0.002 0.000 0.251 128 M C 1.033 177.237 176.300 -0.161 0.000 1.106 128 M CA 0.230 55.408 55.300 -0.203 0.000 1.086 128 M CB -0.150 32.333 32.600 -0.195 0.000 1.465 128 M HN 0.386 nan 8.290 nan 0.000 0.506 129 S N 0.925 116.539 115.700 -0.143 0.000 2.584 129 S HA -0.025 4.444 4.470 -0.002 0.000 0.270 129 S C 0.821 175.359 174.600 -0.102 0.000 1.346 129 S CA -0.486 57.645 58.200 -0.114 0.000 1.018 129 S CB 0.550 63.698 63.200 -0.087 0.000 0.899 129 S HN 0.319 nan 8.310 nan 0.000 0.542 130 D N 0.338 120.687 120.400 -0.085 0.000 2.183 130 D HA 0.064 4.703 4.640 -0.002 0.000 0.203 130 D C 0.254 176.516 176.300 -0.064 0.000 0.969 130 D CA 1.179 55.136 54.000 -0.071 0.000 0.842 130 D CB 0.162 40.926 40.800 -0.059 0.000 0.957 130 D HN 0.347 nan 8.370 nan 0.000 0.484 131 I N 0.882 121.416 120.570 -0.060 0.000 2.499 131 I HA 0.158 4.327 4.170 -0.002 0.000 0.288 131 I C -0.993 175.095 176.117 -0.049 0.000 1.048 131 I CA -0.687 60.583 61.300 -0.050 0.000 1.062 131 I CB 3.123 41.100 38.000 -0.039 0.000 1.238 131 I HN -0.391 nan 8.210 nan 0.000 0.426 132 V N 7.290 127.175 119.914 -0.048 0.000 2.376 132 V HA 0.477 4.596 4.120 -0.002 0.000 0.287 132 V C -0.232 175.858 176.094 -0.007 0.000 1.015 132 V CA -0.463 61.814 62.300 -0.039 0.000 0.834 132 V CB 1.523 33.298 31.823 -0.080 0.000 1.001 132 V HN 0.449 nan 8.190 nan 0.000 0.428 133 L N 4.174 125.408 121.223 0.019 0.000 2.329 133 L HA 0.968 5.307 4.340 -0.002 0.000 0.279 133 L C 0.108 177.023 176.870 0.076 0.000 1.014 133 L CA -0.604 54.261 54.840 0.041 0.000 0.814 133 L CB 1.924 44.005 42.059 0.035 0.000 1.257 133 L HN 0.680 nan 8.230 nan 0.000 0.424 134 A N 1.839 124.714 122.820 0.091 0.000 2.393 134 A HA 0.867 5.186 4.320 -0.002 0.000 0.306 134 A C -0.275 177.358 177.584 0.080 0.000 1.050 134 A CA -0.510 51.597 52.037 0.117 0.000 0.724 134 A CB 1.587 20.710 19.000 0.205 0.000 1.248 134 A HN 0.791 nan 8.150 nan 0.000 0.424 135 A N 1.034 123.893 122.820 0.065 0.000 2.406 135 A HA 0.412 4.731 4.320 -0.002 0.000 0.243 135 A C 0.808 178.417 177.584 0.043 0.000 1.082 135 A CA 0.347 52.415 52.037 0.051 0.000 0.786 135 A CB -0.145 18.884 19.000 0.048 0.000 1.029 135 A HN 0.940 nan 8.150 nan 0.000 0.495 136 E N 0.340 120.562 120.200 0.037 0.000 2.209 136 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 136 E C 1.954 178.567 176.600 0.022 0.000 0.993 136 E CA 1.754 58.173 56.400 0.032 0.000 0.819 136 E CB -0.069 29.647 29.700 0.027 0.000 0.745 136 E HN 0.814 nan 8.360 nan 0.000 0.477 137 S N -0.080 115.629 115.700 0.015 0.000 2.593 137 S HA 0.247 4.716 4.470 -0.002 0.000 0.217 137 S C 0.872 175.453 174.600 -0.031 0.000 0.966 137 S CA -0.085 58.115 58.200 0.001 0.000 0.914 137 S CB 0.243 63.448 63.200 0.008 0.000 0.776 137 S HN 0.214 nan 8.310 nan 0.000 0.523 138 A N 2.195 124.986 122.820 -0.049 0.000 2.498 138 A HA 0.526 4.845 4.320 -0.002 0.000 0.239 138 A C 0.672 178.120 177.584 -0.227 0.000 1.068 138 A CA 0.250 52.182 52.037 -0.175 0.000 0.766 138 A CB -0.054 18.834 19.000 -0.186 0.000 1.003 138 A HN 0.703 nan 8.150 nan 0.000 0.497 139 T N -1.171 113.142 114.554 -0.401 0.000 2.883 139 T HA 0.754 5.103 4.350 -0.002 0.000 0.296 139 T C -0.857 173.501 174.700 -0.570 0.000 1.117 139 T CA -0.578 61.343 62.100 -0.299 0.000 1.006 139 T CB 1.128 69.940 68.868 -0.093 0.000 1.191 139 T HN 0.412 nan 8.240 nan 0.000 0.508 140 F N 0.607 120.596 119.950 0.064 0.000 2.539 140 F HA 0.698 5.224 4.527 -0.001 0.000 0.318 140 F C 0.037 175.919 175.800 0.137 0.000 1.135 140 F CA -0.633 57.434 58.000 0.111 0.000 0.915 140 F CB 2.459 41.540 39.000 0.135 0.000 1.176 140 F HN 0.770 nan 8.300 nan 0.000 0.440 141 Q N 1.786 121.713 119.800 0.212 0.000 2.353 141 Q HA 0.217 4.556 4.340 -0.002 0.000 0.275 141 Q C -1.924 174.016 176.000 -0.100 0.000 1.029 141 Q CA -0.752 55.028 55.803 -0.038 0.000 0.848 141 Q CB 2.448 31.142 28.738 -0.073 0.000 1.390 141 Q HN 0.620 nan 8.270 nan 0.000 0.401 142 D N 2.546 122.708 120.400 -0.396 0.000 2.551 142 D HA 0.230 4.869 4.640 -0.002 0.000 0.223 142 D C 0.966 177.217 176.300 -0.082 0.000 1.144 142 D CA 0.523 54.428 54.000 -0.158 0.000 1.025 142 D CB 0.302 40.974 40.800 -0.213 0.000 1.085 142 D HN 0.721 nan 8.370 nan 0.000 0.506 143 G N 3.116 111.882 108.800 -0.056 0.000 2.453 143 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.215 143 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.215 143 G C -0.737 174.151 174.900 -0.020 0.000 1.201 143 G CA 0.219 45.291 45.100 -0.048 0.000 0.784 143 G HN 0.469 nan 8.290 nan 0.000 0.545 144 P HA 0.172 nan 4.420 nan 0.000 0.257 144 P C 0.019 177.268 177.300 -0.084 0.000 1.281 144 P CA 0.532 63.615 63.100 -0.029 0.000 0.826 144 P CB 0.207 31.771 31.700 -0.225 0.000 1.237 145 H N -1.686 117.476 119.070 0.154 0.000 2.875 145 H HA 0.195 4.750 4.556 -0.001 0.000 0.305 145 H C 1.271 176.699 175.328 0.166 0.000 1.379 145 H CA -0.051 56.101 56.048 0.173 0.000 2.034 145 H CB -0.891 28.972 29.762 0.170 0.000 1.566 145 H HN -0.197 nan 8.280 nan 0.000 0.607 146 F N 1.759 121.786 119.950 0.128 0.000 2.202 146 F HA -0.045 4.481 4.527 -0.002 0.000 0.301 146 F C -0.985 174.809 175.800 -0.009 0.000 1.082 146 F CA 0.525 58.543 58.000 0.030 0.000 1.313 146 F CB -0.884 38.106 39.000 -0.018 0.000 1.024 146 F HN 0.198 nan 8.300 nan 0.000 0.495 147 P HA -0.099 nan 4.420 nan 0.000 0.220 147 P C 1.198 178.436 177.300 -0.104 0.000 1.148 147 P CA 1.560 64.615 63.100 -0.076 0.000 0.803 147 P CB -0.014 31.667 31.700 -0.031 0.000 0.782 148 S N -1.573 114.087 115.700 -0.067 0.000 2.597 148 S HA 0.348 4.817 4.470 -0.002 0.000 0.224 148 S C 1.340 175.846 174.600 -0.156 0.000 0.955 148 S CA 0.381 58.514 58.200 -0.111 0.000 0.933 148 S CB -0.580 62.563 63.200 -0.094 0.000 0.788 148 S HN 0.317 nan 8.310 nan 0.000 0.488 149 G N 1.757 110.425 108.800 -0.220 0.000 2.176 149 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.252 149 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.252 149 G C -0.089 174.765 174.900 -0.078 0.000 1.024 149 G CA -0.021 44.933 45.100 -0.243 0.000 0.755 149 G HN 0.524 nan 8.290 nan 0.000 0.507 150 I N 0.146 120.743 120.570 0.046 0.000 2.474 150 I HA 0.380 4.549 4.170 -0.002 0.000 0.294 150 I C 0.869 177.163 176.117 0.295 0.000 1.005 150 I CA -1.333 60.070 61.300 0.172 0.000 1.113 150 I CB 2.084 40.222 38.000 0.230 0.000 1.289 150 I HN -0.108 nan 8.210 nan 0.000 0.436 151 V N 7.966 128.014 119.914 0.224 0.000 2.673 151 V HA 0.057 4.176 4.120 -0.002 0.000 0.303 151 V C -1.661 174.500 176.094 0.113 0.000 1.046 151 V CA -0.761 61.639 62.300 0.167 0.000 1.126 151 V CB 0.438 32.285 31.823 0.040 0.000 0.934 151 V HN 0.613 nan 8.190 nan 0.000 0.487 152 P HA 0.138 nan 4.420 nan 0.000 0.225 152 P C 0.669 177.841 177.300 -0.214 0.000 1.768 152 P CA 0.171 63.113 63.100 -0.263 0.000 0.943 152 P CB 0.057 31.713 31.700 -0.073 0.000 1.936 153 G N 1.280 109.957 108.800 -0.204 0.000 3.502 153 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.267 153 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.267 153 G C 0.536 175.433 174.900 -0.006 0.000 1.090 153 G CA -0.196 44.725 45.100 -0.298 0.000 0.795 153 G HN 0.309 nan 8.290 nan 0.000 0.535 154 D N -0.905 119.579 120.400 0.140 0.000 2.388 154 D HA 0.255 4.894 4.640 -0.002 0.000 0.221 154 D C 1.510 177.970 176.300 0.268 0.000 1.133 154 D CA 0.189 54.344 54.000 0.259 0.000 0.831 154 D CB -0.042 40.961 40.800 0.338 0.000 0.962 154 D HN 0.357 nan 8.370 nan 0.000 0.502 155 G N -0.082 108.910 108.800 0.320 0.000 2.307 155 G HA2 -0.275 3.685 3.960 -0.002 0.000 0.210 155 G HA3 -0.275 3.685 3.960 -0.002 0.000 0.210 155 G C 1.361 176.273 174.900 0.020 0.000 1.005 155 G CA 0.227 45.347 45.100 0.033 0.000 0.634 155 G HN 0.652 nan 8.290 nan 0.000 0.496 156 A N 1.138 124.073 122.820 0.192 0.000 1.927 156 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 156 A C 1.873 179.650 177.584 0.321 0.000 1.185 156 A CA 2.669 54.907 52.037 0.336 0.000 0.639 156 A CB -1.123 18.054 19.000 0.295 0.000 0.820 156 A HN 1.553 nan 8.150 nan 0.000 0.451 157 H N -2.476 116.651 119.070 0.096 0.000 2.491 157 H HA 0.108 4.663 4.556 -0.002 0.000 0.290 157 H C 1.489 176.851 175.328 0.056 0.000 1.050 157 H CA 1.062 57.152 56.048 0.070 0.000 1.309 157 H CB -0.306 29.459 29.762 0.004 0.000 1.392 157 H HN 0.187 nan 8.280 nan 0.000 0.554 158 V N 0.498 120.121 119.914 -0.486 0.000 2.374 158 V HA -0.139 3.981 4.120 -0.002 0.000 0.241 158 V C 2.483 178.469 176.094 -0.180 0.000 1.034 158 V CA 1.045 63.122 62.300 -0.373 0.000 1.037 158 V CB -0.090 31.442 31.823 -0.485 0.000 0.682 158 V HN 0.350 nan 8.190 nan 0.000 0.463 159 V N -1.031 118.757 119.914 -0.211 0.000 2.307 159 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 159 V C 2.141 178.067 176.094 -0.280 0.000 1.045 159 V CA 2.047 64.170 62.300 -0.294 0.000 1.024 159 V CB -0.760 30.763 31.823 -0.500 0.000 0.651 159 V HN 0.624 nan 8.190 nan 0.000 0.449 160 W N -0.095 121.207 121.300 0.003 0.000 2.379 160 W HA -0.029 4.630 4.660 -0.002 0.000 0.307 160 W C -0.001 176.504 176.519 -0.024 0.000 1.200 160 W CA 1.040 58.371 57.345 -0.023 0.000 1.297 160 W CB -2.025 27.478 29.460 0.072 0.000 1.140 160 W HN 0.313 nan 8.180 nan 0.000 0.507 161 P HA -0.219 nan 4.420 nan 0.000 0.218 161 P C 1.072 178.408 177.300 0.059 0.000 1.148 161 P CA 1.915 65.080 63.100 0.109 0.000 0.822 161 P CB -0.090 31.667 31.700 0.095 0.000 0.784 162 H N -0.186 118.844 119.070 -0.066 0.000 2.363 162 H HA -0.080 4.475 4.556 -0.002 0.000 0.301 162 H C 1.524 176.781 175.328 -0.118 0.000 1.074 162 H CA 1.791 57.777 56.048 -0.103 0.000 1.354 162 H CB -0.603 29.074 29.762 -0.141 0.000 1.397 162 H HN -0.061 nan 8.280 nan 0.000 0.516 163 V N -1.548 118.263 119.914 -0.171 0.000 2.599 163 V HA 0.021 4.140 4.120 -0.002 0.000 0.245 163 V C 2.067 178.067 176.094 -0.157 0.000 1.046 163 V CA 1.270 63.427 62.300 -0.237 0.000 1.065 163 V CB -0.465 31.189 31.823 -0.281 0.000 0.703 163 V HN 0.335 nan 8.190 nan 0.000 0.464 164 L N 1.139 122.320 121.223 -0.070 0.000 2.477 164 L HA 0.614 4.953 4.340 -0.002 0.000 0.220 164 L C 1.242 178.041 176.870 -0.118 0.000 1.106 164 L CA 0.716 55.518 54.840 -0.063 0.000 0.851 164 L CB -0.536 41.531 42.059 0.013 0.000 0.994 164 L HN 0.684 nan 8.230 nan 0.000 0.462 165 G N -0.382 108.364 108.800 -0.090 0.000 2.619 165 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.686 165 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.686 165 G C 0.329 175.206 174.900 -0.039 0.000 1.256 165 G CA -0.145 44.903 45.100 -0.087 0.000 0.826 165 G HN -0.052 nan 8.290 nan 0.000 0.619 166 S N -0.214 115.468 115.700 -0.031 0.000 2.353 166 S HA -0.165 4.304 4.470 -0.002 0.000 0.222 166 S C 2.163 176.770 174.600 0.012 0.000 1.035 166 S CA 2.516 60.715 58.200 -0.002 0.000 1.025 166 S CB -0.298 62.895 63.200 -0.011 0.000 0.902 166 S HN 0.663 nan 8.310 nan 0.000 0.440 167 N N 0.606 119.296 118.700 -0.016 0.000 2.290 167 N HA 0.146 4.885 4.740 -0.002 0.000 0.179 167 N C 1.875 177.398 175.510 0.022 0.000 1.016 167 N CA 0.684 53.733 53.050 -0.003 0.000 0.871 167 N CB -0.324 38.139 38.487 -0.041 0.000 0.987 167 N HN 0.377 nan 8.380 nan 0.000 0.431 168 R N 0.046 120.520 120.500 -0.043 0.000 2.092 168 R HA 0.033 4.372 4.340 -0.002 0.000 0.231 168 R C 2.170 178.562 176.300 0.153 0.000 1.119 168 R CA 1.324 57.410 56.100 -0.024 0.000 0.970 168 R CB -0.511 29.615 30.300 -0.290 0.000 0.864 168 R HN 0.241 nan 8.270 nan 0.000 0.440 169 G N 0.672 109.548 108.800 0.126 0.000 2.402 169 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 169 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 169 G C 1.384 176.436 174.900 0.254 0.000 1.162 169 G CA 0.326 45.560 45.100 0.223 0.000 0.777 169 G HN 0.220 nan 8.290 nan 0.000 0.539 170 R N -1.069 119.533 120.500 0.169 0.000 2.075 170 R HA -0.048 4.291 4.340 -0.002 0.000 0.232 170 R C 2.319 178.691 176.300 0.121 0.000 1.126 170 R CA 1.269 57.437 56.100 0.114 0.000 0.963 170 R CB -0.571 29.768 30.300 0.065 0.000 0.858 170 R HN 0.505 nan 8.270 nan 0.000 0.435 171 Y N 0.670 121.004 120.300 0.057 0.000 2.181 171 Y HA -0.288 4.261 4.550 -0.002 0.000 0.288 171 Y C 2.073 178.024 175.900 0.085 0.000 1.146 171 Y CA 1.610 59.743 58.100 0.055 0.000 1.164 171 Y CB -0.389 38.109 38.460 0.064 0.000 0.982 171 Y HN 0.012 nan 8.280 nan 0.000 0.515 172 F N 0.394 120.397 119.950 0.088 0.000 2.126 172 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 172 F C 1.682 177.381 175.800 -0.169 0.000 1.096 172 F CA 1.903 59.874 58.000 -0.049 0.000 1.255 172 F CB -0.436 38.542 39.000 -0.037 0.000 0.997 172 F HN 0.073 nan 8.300 nan 0.000 0.479 173 L N -0.572 120.599 121.223 -0.086 0.000 2.270 173 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 173 L C 2.048 178.780 176.870 -0.231 0.000 1.104 173 L CA 0.546 55.273 54.840 -0.189 0.000 0.804 173 L CB -0.356 41.697 42.059 -0.009 0.000 0.937 173 L HN 0.200 nan 8.230 nan 0.000 0.450 174 L N -0.854 120.216 121.223 -0.254 0.000 2.477 174 L HA 0.022 4.361 4.340 -0.002 0.000 0.220 174 L C 1.831 178.624 176.870 -0.128 0.000 1.106 174 L CA 0.830 55.491 54.840 -0.300 0.000 0.851 174 L CB -0.114 41.765 42.059 -0.301 0.000 0.994 174 L HN 0.320 nan 8.230 nan 0.000 0.462 175 T N -4.918 109.467 114.554 -0.280 0.000 3.084 175 T HA 0.295 4.644 4.350 -0.002 0.000 0.270 175 T C 1.280 175.840 174.700 -0.233 0.000 1.008 175 T CA 0.324 62.248 62.100 -0.293 0.000 0.900 175 T CB 0.833 69.325 68.868 -0.628 0.000 1.084 175 T HN 0.279 nan 8.240 nan 0.000 0.538 176 G N 1.726 110.389 108.800 -0.230 0.000 2.153 176 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 176 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 176 G C -0.121 174.629 174.900 -0.249 0.000 0.994 176 G CA 0.297 45.267 45.100 -0.215 0.000 0.698 176 G HN 0.898 nan 8.290 nan 0.000 0.521 177 Q N 0.221 119.833 119.800 -0.313 0.000 2.315 177 Q HA 0.324 4.663 4.340 -0.002 0.000 0.289 177 Q C 0.185 176.111 176.000 -0.123 0.000 1.044 177 Q CA 0.342 56.064 55.803 -0.135 0.000 0.920 177 Q CB 0.325 29.096 28.738 0.055 0.000 1.214 177 Q HN 0.554 nan 8.270 nan 0.000 0.392 178 E N 4.787 124.995 120.200 0.014 0.000 2.145 178 E HA 0.281 4.630 4.350 -0.002 0.000 0.270 178 E C -1.233 175.442 176.600 0.125 0.000 0.906 178 E CA -0.504 55.936 56.400 0.066 0.000 0.761 178 E CB 0.773 30.487 29.700 0.022 0.000 1.116 178 E HN 0.603 nan 8.360 nan 0.000 0.408 179 L N 4.764 126.109 121.223 0.204 0.000 2.276 179 L HA 0.249 4.588 4.340 -0.002 0.000 0.286 179 L C 0.305 177.264 176.870 0.147 0.000 1.061 179 L CA -0.912 54.001 54.840 0.123 0.000 0.807 179 L CB 0.594 42.712 42.059 0.098 0.000 1.177 179 L HN 0.655 nan 8.230 nan 0.000 0.429 180 D N 2.446 122.883 120.400 0.062 0.000 2.398 180 D HA 0.201 4.840 4.640 -0.002 0.000 0.247 180 D C 0.976 177.341 176.300 0.108 0.000 1.227 180 D CA -0.212 53.827 54.000 0.064 0.000 0.980 180 D CB 0.971 41.785 40.800 0.024 0.000 1.106 180 D HN 0.462 nan 8.370 nan 0.000 0.493 181 A N -0.173 122.710 122.820 0.104 0.000 1.902 181 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 181 A C 2.327 179.956 177.584 0.075 0.000 1.181 181 A CA 1.566 53.690 52.037 0.146 0.000 0.623 181 A CB -0.555 18.504 19.000 0.098 0.000 0.818 181 A HN 0.381 nan 8.150 nan 0.000 0.443 182 R N -1.069 119.448 120.500 0.029 0.000 2.153 182 R HA -0.000 4.339 4.340 -0.002 0.000 0.218 182 R C 2.335 178.610 176.300 -0.041 0.000 1.072 182 R CA 1.452 57.554 56.100 0.002 0.000 0.990 182 R CB -1.542 28.760 30.300 0.004 0.000 0.889 182 R HN 0.790 nan 8.270 nan 0.000 0.452 183 T N 0.655 115.154 114.554 -0.092 0.000 2.812 183 T HA 0.029 4.379 4.350 -0.002 0.000 0.264 183 T C 2.178 176.665 174.700 -0.355 0.000 1.042 183 T CA 1.144 63.086 62.100 -0.263 0.000 1.140 183 T CB -0.415 68.249 68.868 -0.340 0.000 0.870 183 T HN 0.482 nan 8.240 nan 0.000 0.445 184 A N 1.389 124.093 122.820 -0.193 0.000 1.933 184 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 184 A C 2.232 179.756 177.584 -0.100 0.000 1.175 184 A CA 1.277 53.206 52.037 -0.179 0.000 0.628 184 A CB -0.765 18.128 19.000 -0.178 0.000 0.814 184 A HN 0.414 nan 8.150 nan 0.000 0.444 185 L N 0.163 121.357 121.223 -0.048 0.000 2.027 185 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 185 L C 1.966 178.841 176.870 0.008 0.000 1.074 185 L CA 2.784 57.613 54.840 -0.018 0.000 0.745 185 L CB -0.630 41.430 42.059 0.001 0.000 0.898 185 L HN 0.465 nan 8.230 nan 0.000 0.433 186 D N -1.943 118.469 120.400 0.020 0.000 2.144 186 D HA -0.260 4.379 4.640 -0.002 0.000 0.199 186 D C 1.744 178.158 176.300 0.190 0.000 0.984 186 D CA 1.320 55.368 54.000 0.081 0.000 0.834 186 D CB -0.094 40.758 40.800 0.087 0.000 0.955 186 D HN 0.430 nan 8.370 nan 0.000 0.465 187 Y N -0.494 119.776 120.300 -0.050 0.000 2.519 187 Y HA 0.249 4.799 4.550 -0.001 0.000 0.287 187 Y C 2.111 177.959 175.900 -0.087 0.000 1.128 187 Y CA 0.708 58.770 58.100 -0.065 0.000 1.282 187 Y CB 0.172 38.590 38.460 -0.071 0.000 1.027 187 Y HN 0.155 nan 8.280 nan 0.000 0.551 188 G N -1.099 107.739 108.800 0.064 0.000 2.159 188 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.227 188 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.227 188 G C 1.326 176.180 174.900 -0.077 0.000 0.986 188 G CA 0.440 45.526 45.100 -0.024 0.000 0.651 188 G HN 0.530 nan 8.290 nan 0.000 0.523 189 A N -0.923 121.841 122.820 -0.092 0.000 2.016 189 A HA 0.626 4.945 4.320 -0.002 0.000 0.217 189 A C 1.173 178.622 177.584 -0.226 0.000 1.162 189 A CA 1.673 53.590 52.037 -0.200 0.000 0.662 189 A CB 0.330 19.174 19.000 -0.259 0.000 0.812 189 A HN 1.069 nan 8.150 nan 0.000 0.450 190 V N 1.002 120.816 119.914 -0.168 0.000 2.513 190 V HA 0.233 4.352 4.120 -0.002 0.000 0.299 190 V C 0.255 176.314 176.094 -0.057 0.000 1.035 190 V CA -0.767 61.470 62.300 -0.106 0.000 0.889 190 V CB 1.697 33.486 31.823 -0.057 0.000 0.988 190 V HN 0.442 nan 8.190 nan 0.000 0.440 191 N N 2.294 120.970 118.700 -0.039 0.000 2.439 191 N HA 0.121 4.860 4.740 -0.002 0.000 0.176 191 N C 0.085 175.591 175.510 -0.007 0.000 1.029 191 N CA 0.431 53.465 53.050 -0.027 0.000 0.886 191 N CB 0.882 39.351 38.487 -0.030 0.000 1.057 191 N HN 0.722 nan 8.380 nan 0.000 0.437 192 E N 0.338 120.541 120.200 0.006 0.000 2.308 192 E HA 0.417 4.766 4.350 -0.002 0.000 0.275 192 E C -1.284 175.336 176.600 0.033 0.000 0.890 192 E CA -0.534 55.877 56.400 0.017 0.000 0.754 192 E CB 3.180 32.890 29.700 0.018 0.000 1.207 192 E HN -0.258 nan 8.360 nan 0.000 0.426 193 V N 3.790 123.725 119.914 0.034 0.000 2.398 193 V HA 0.403 4.522 4.120 -0.002 0.000 0.286 193 V C -0.628 175.489 176.094 0.039 0.000 1.026 193 V CA -0.679 61.647 62.300 0.044 0.000 0.868 193 V CB 0.982 32.831 31.823 0.043 0.000 0.982 193 V HN 0.467 nan 8.190 nan 0.000 0.443 194 L N 3.125 124.374 121.223 0.044 0.000 2.350 194 L HA 0.599 4.938 4.340 -0.002 0.000 0.260 194 L C 0.507 177.402 176.870 0.042 0.000 1.015 194 L CA -0.313 54.552 54.840 0.042 0.000 0.821 194 L CB 2.214 44.302 42.059 0.047 0.000 1.370 194 L HN 0.807 nan 8.230 nan 0.000 0.416 195 S N 0.365 116.088 115.700 0.038 0.000 2.576 195 S HA 0.075 4.544 4.470 -0.002 0.000 0.272 195 S C 0.968 175.594 174.600 0.044 0.000 1.352 195 S CA -0.215 58.008 58.200 0.037 0.000 1.021 195 S CB 0.612 63.832 63.200 0.033 0.000 0.887 195 S HN 0.571 nan 8.310 nan 0.000 0.542 196 E N 1.066 121.291 120.200 0.042 0.000 2.130 196 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 196 E C 2.122 178.754 176.600 0.054 0.000 0.998 196 E CA 1.491 57.920 56.400 0.048 0.000 0.806 196 E CB -0.895 28.829 29.700 0.041 0.000 0.738 196 E HN 0.784 nan 8.360 nan 0.000 0.459 197 Q N 0.550 120.378 119.800 0.047 0.000 2.245 197 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 197 Q C 1.725 177.758 176.000 0.056 0.000 0.955 197 Q CA 1.198 57.030 55.803 0.048 0.000 0.870 197 Q CB -0.057 28.703 28.738 0.037 0.000 0.945 197 Q HN 0.522 nan 8.270 nan 0.000 0.461 198 E N -0.218 120.015 120.200 0.054 0.000 2.299 198 E HA -0.008 4.341 4.350 -0.002 0.000 0.193 198 E C 1.888 178.532 176.600 0.074 0.000 0.998 198 E CA 0.702 57.137 56.400 0.059 0.000 0.851 198 E CB 0.016 29.745 29.700 0.048 0.000 0.795 198 E HN 0.352 nan 8.360 nan 0.000 0.492 199 L N 0.465 121.734 121.223 0.077 0.000 1.976 199 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 199 L C 2.257 179.191 176.870 0.106 0.000 1.071 199 L CA 1.512 56.402 54.840 0.083 0.000 0.746 199 L CB -0.615 41.493 42.059 0.082 0.000 0.890 199 L HN 0.041 nan 8.230 nan 0.000 0.432 200 L N -0.657 120.647 121.223 0.136 0.000 2.056 200 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 200 L C 0.217 177.265 176.870 0.297 0.000 1.078 200 L CA 1.856 56.819 54.840 0.204 0.000 0.749 200 L CB -2.538 39.672 42.059 0.251 0.000 0.901 200 L HN 0.352 nan 8.230 nan 0.000 0.433 201 P HA -0.202 nan 4.420 nan 0.000 0.216 201 P C 1.717 179.129 177.300 0.186 0.000 1.153 201 P CA 1.277 64.500 63.100 0.205 0.000 0.858 201 P CB -0.085 31.683 31.700 0.112 0.000 0.789 202 R N 0.214 120.792 120.500 0.130 0.000 2.092 202 R HA 0.000 4.339 4.340 -0.002 0.000 0.231 202 R C 2.044 178.396 176.300 0.086 0.000 1.119 202 R CA 1.805 57.961 56.100 0.095 0.000 0.970 202 R CB -1.493 28.847 30.300 0.066 0.000 0.864 202 R HN 0.033 nan 8.270 nan 0.000 0.440 203 A N -0.541 122.324 122.820 0.073 0.000 1.908 203 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 203 A C 2.104 179.671 177.584 -0.029 0.000 1.181 203 A CA 1.489 53.519 52.037 -0.012 0.000 0.627 203 A CB -1.134 17.821 19.000 -0.074 0.000 0.818 203 A HN 0.588 nan 8.150 nan 0.000 0.445 204 W N -0.144 121.174 121.300 0.030 0.000 2.388 204 W HA -0.069 4.590 4.660 -0.002 0.000 0.294 204 W C 2.351 178.880 176.519 0.016 0.000 1.212 204 W CA 1.275 58.634 57.345 0.024 0.000 1.271 204 W CB -0.014 29.460 29.460 0.023 0.000 1.126 204 W HN 0.549 nan 8.180 nan 0.000 0.535 205 E N 0.553 120.895 120.200 0.236 0.000 2.031 205 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 205 E C 2.041 178.696 176.600 0.093 0.000 0.994 205 E CA 1.505 57.990 56.400 0.142 0.000 0.800 205 E CB -0.470 29.292 29.700 0.103 0.000 0.752 205 E HN 0.247 nan 8.360 nan 0.000 0.447 206 L N 0.473 121.734 121.223 0.063 0.000 2.046 206 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 206 L C 2.716 179.596 176.870 0.017 0.000 1.077 206 L CA 1.117 55.974 54.840 0.028 0.000 0.747 206 L CB -0.457 41.607 42.059 0.009 0.000 0.896 206 L HN 0.238 nan 8.230 nan 0.000 0.432 207 A N 0.013 122.836 122.820 0.005 0.000 1.877 207 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 207 A C 2.376 179.981 177.584 0.034 0.000 1.186 207 A CA 1.630 53.655 52.037 -0.021 0.000 0.620 207 A CB -0.512 18.421 19.000 -0.113 0.000 0.822 207 A HN 0.296 nan 8.150 nan 0.000 0.443 208 R N -0.994 119.566 120.500 0.100 0.000 2.091 208 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 208 R C 2.403 178.737 176.300 0.057 0.000 1.136 208 R CA 1.242 57.405 56.100 0.106 0.000 0.959 208 R CB -0.667 29.716 30.300 0.138 0.000 0.856 208 R HN 0.553 nan 8.270 nan 0.000 0.437 209 G N 0.933 109.760 108.800 0.046 0.000 2.418 209 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 209 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 209 G C 1.430 176.338 174.900 0.014 0.000 1.158 209 G CA 0.683 45.799 45.100 0.027 0.000 0.771 209 G HN 0.184 nan 8.290 nan 0.000 0.545 210 I N 1.355 121.930 120.570 0.009 0.000 2.252 210 I HA -0.151 4.018 4.170 -0.002 0.000 0.245 210 I C 3.268 179.382 176.117 -0.005 0.000 1.102 210 I CA 0.894 62.192 61.300 -0.004 0.000 1.385 210 I CB -0.213 37.779 38.000 -0.013 0.000 1.064 210 I HN 0.241 nan 8.210 nan 0.000 0.414 211 A N 0.216 123.039 122.820 0.003 0.000 2.024 211 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 211 A C 2.113 179.698 177.584 0.001 0.000 1.164 211 A CA 1.466 53.505 52.037 0.003 0.000 0.643 211 A CB -0.375 18.638 19.000 0.023 0.000 0.806 211 A HN 0.366 nan 8.150 nan 0.000 0.451 212 E N 0.398 120.602 120.200 0.006 0.000 2.427 212 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 212 E C 0.188 176.784 176.600 -0.006 0.000 1.028 212 E CA 0.282 56.684 56.400 0.002 0.000 0.864 212 E CB -0.009 29.696 29.700 0.009 0.000 0.813 212 E HN 0.457 nan 8.360 nan 0.000 0.514 213 K N 1.578 121.972 120.400 -0.010 0.000 2.230 213 K HA 0.170 4.489 4.320 -0.002 0.000 0.253 213 K C -2.249 174.335 176.600 -0.027 0.000 1.008 213 K CA -1.736 54.541 56.287 -0.017 0.000 0.910 213 K CB -0.662 31.828 32.500 -0.018 0.000 0.994 213 K HN -0.107 nan 8.250 nan 0.000 0.495 214 P HA -0.045 nan 4.420 nan 0.000 0.266 214 P C 0.953 178.211 177.300 -0.070 0.000 1.195 214 P CA -0.240 62.833 63.100 -0.044 0.000 0.768 214 P CB 0.402 32.077 31.700 -0.041 0.000 0.838 215 L N 4.524 125.700 121.223 -0.078 0.000 1.976 215 L HA -0.242 4.097 4.340 -0.002 0.000 0.223 215 L C 1.823 178.582 176.870 -0.185 0.000 1.081 215 L CA 2.085 56.862 54.840 -0.106 0.000 0.784 215 L CB -1.220 40.783 42.059 -0.093 0.000 0.896 215 L HN 0.364 nan 8.230 nan 0.000 0.438 216 L N -0.994 120.081 121.223 -0.247 0.000 2.217 216 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 216 L C 2.630 179.243 176.870 -0.428 0.000 1.107 216 L CA 0.836 55.369 54.840 -0.513 0.000 0.783 216 L CB -0.907 40.838 42.059 -0.522 0.000 0.919 216 L HN 0.451 nan 8.230 nan 0.000 0.442 217 A N 0.337 123.047 122.820 -0.183 0.000 1.930 217 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 217 A C 2.459 180.011 177.584 -0.053 0.000 1.175 217 A CA 1.557 53.550 52.037 -0.073 0.000 0.627 217 A CB -0.489 18.490 19.000 -0.035 0.000 0.815 217 A HN 0.326 nan 8.150 nan 0.000 0.443 218 R N -0.518 119.936 120.500 -0.076 0.000 2.066 218 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 218 R C 2.409 178.683 176.300 -0.043 0.000 1.131 218 R CA 1.455 57.524 56.100 -0.051 0.000 0.955 218 R CB -0.231 30.037 30.300 -0.053 0.000 0.851 218 R HN 0.499 nan 8.270 nan 0.000 0.432 219 R N -0.879 119.565 120.500 -0.093 0.000 2.075 219 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 219 R C 2.027 178.397 176.300 0.117 0.000 1.126 219 R CA 1.344 57.416 56.100 -0.045 0.000 0.963 219 R CB -0.254 29.956 30.300 -0.150 0.000 0.858 219 R HN 0.302 nan 8.270 nan 0.000 0.435 220 Y N 0.213 120.502 120.300 -0.019 0.000 2.457 220 Y HA 0.103 4.652 4.550 -0.002 0.000 0.292 220 Y C 2.300 178.186 175.900 -0.023 0.000 1.125 220 Y CA -0.109 57.979 58.100 -0.020 0.000 1.254 220 Y CB -0.847 37.603 38.460 -0.016 0.000 1.012 220 Y HN 0.076 nan 8.280 nan 0.000 0.555 221 A N 0.684 123.574 122.820 0.117 0.000 1.883 221 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 221 A C 2.385 179.988 177.584 0.031 0.000 1.186 221 A CA 2.142 54.210 52.037 0.053 0.000 0.624 221 A CB -0.590 18.423 19.000 0.022 0.000 0.822 221 A HN 0.337 nan 8.150 nan 0.000 0.444 222 R N 0.155 120.672 120.500 0.028 0.000 2.081 222 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 222 R C 2.094 178.397 176.300 0.006 0.000 1.131 222 R CA 2.293 58.395 56.100 0.005 0.000 0.960 222 R CB -0.470 29.827 30.300 -0.004 0.000 0.856 222 R HN 0.513 nan 8.270 nan 0.000 0.436 223 K N -0.143 120.279 120.400 0.036 0.000 2.057 223 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 223 K C 1.800 178.388 176.600 -0.019 0.000 1.049 223 K CA 1.633 57.926 56.287 0.010 0.000 0.931 223 K CB -0.031 32.484 32.500 0.026 0.000 0.714 223 K HN 0.248 nan 8.250 nan 0.000 0.440 224 V N -1.088 118.821 119.914 -0.008 0.000 3.041 224 V HA -0.031 4.088 4.120 -0.002 0.000 0.260 224 V C 1.593 177.674 176.094 -0.022 0.000 1.105 224 V CA 1.121 63.407 62.300 -0.024 0.000 1.125 224 V CB -0.375 31.438 31.823 -0.017 0.000 0.730 224 V HN 0.190 nan 8.190 nan 0.000 0.479 225 L N 1.272 122.483 121.223 -0.019 0.000 2.529 225 L HA 0.108 4.447 4.340 -0.002 0.000 0.223 225 L C 2.228 179.080 176.870 -0.029 0.000 1.113 225 L CA 1.189 56.015 54.840 -0.023 0.000 0.861 225 L CB -0.243 41.802 42.059 -0.023 0.000 1.012 225 L HN 0.582 nan 8.230 nan 0.000 0.461 226 T N -4.835 109.696 114.554 -0.038 0.000 3.145 226 T HA 0.132 4.481 4.350 -0.002 0.000 0.255 226 T C 1.731 176.395 174.700 -0.059 0.000 1.039 226 T CA -0.489 61.580 62.100 -0.052 0.000 0.928 226 T CB 0.118 68.946 68.868 -0.066 0.000 1.029 226 T HN 0.034 nan 8.240 nan 0.000 0.554 227 R N 1.286 121.758 120.500 -0.047 0.000 2.083 227 R HA -0.098 4.241 4.340 -0.002 0.000 0.237 227 R C 2.357 178.620 176.300 -0.061 0.000 1.137 227 R CA 1.699 57.768 56.100 -0.051 0.000 0.951 227 R CB -0.580 29.695 30.300 -0.042 0.000 0.851 227 R HN 0.408 nan 8.270 nan 0.000 0.434 228 Q N 0.783 120.555 119.800 -0.046 0.000 2.123 228 Q HA -0.063 4.276 4.340 -0.002 0.000 0.199 228 Q C 1.916 177.814 176.000 -0.169 0.000 0.966 228 Q CA 1.016 56.786 55.803 -0.055 0.000 0.845 228 Q CB -0.322 28.436 28.738 0.033 0.000 0.907 228 Q HN 0.202 nan 8.270 nan 0.000 0.439 229 L N 0.112 121.216 121.223 -0.197 0.000 2.093 229 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 229 L C 1.932 178.658 176.870 -0.240 0.000 1.085 229 L CA 1.654 56.285 54.840 -0.348 0.000 0.755 229 L CB -0.316 41.597 42.059 -0.243 0.000 0.904 229 L HN 0.089 nan 8.230 nan 0.000 0.435 230 R N -0.858 119.548 120.500 -0.156 0.000 2.096 230 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 230 R C 2.412 178.644 176.300 -0.112 0.000 1.127 230 R CA 1.540 57.567 56.100 -0.122 0.000 0.968 230 R CB -0.392 29.854 30.300 -0.090 0.000 0.861 230 R HN 0.334 nan 8.270 nan 0.000 0.440 231 R N 0.490 120.924 120.500 -0.111 0.000 2.066 231 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 231 R C 2.178 178.416 176.300 -0.103 0.000 1.131 231 R CA 1.283 57.329 56.100 -0.090 0.000 0.955 231 R CB -0.394 29.861 30.300 -0.074 0.000 0.851 231 R HN 0.123 nan 8.270 nan 0.000 0.432 232 V N 0.358 120.180 119.914 -0.153 0.000 2.453 232 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 232 V C 2.094 178.093 176.094 -0.158 0.000 1.048 232 V CA 1.744 63.947 62.300 -0.162 0.000 1.049 232 V CB -0.095 31.590 31.823 -0.231 0.000 0.672 232 V HN 0.418 nan 8.190 nan 0.000 0.457 233 M N 0.557 120.051 119.600 -0.178 0.000 2.086 233 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 233 M C 1.977 178.229 176.300 -0.080 0.000 1.067 233 M CA 2.528 57.742 55.300 -0.143 0.000 1.116 233 M CB -0.718 31.797 32.600 -0.142 0.000 1.348 233 M HN 0.497 nan 8.290 nan 0.000 0.407 234 E N -0.228 119.930 120.200 -0.070 0.000 2.110 234 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 234 E C 1.802 178.389 176.600 -0.022 0.000 0.988 234 E CA 1.804 58.180 56.400 -0.039 0.000 0.804 234 E CB -0.437 29.239 29.700 -0.040 0.000 0.745 234 E HN 0.494 nan 8.360 nan 0.000 0.458 235 A N 0.325 123.126 122.820 -0.032 0.000 1.902 235 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 235 A C 1.585 179.177 177.584 0.014 0.000 1.181 235 A CA 2.015 54.045 52.037 -0.012 0.000 0.623 235 A CB -0.275 18.711 19.000 -0.024 0.000 0.818 235 A HN 0.305 nan 8.150 nan 0.000 0.443 236 D N -2.116 118.293 120.400 0.015 0.000 2.479 236 D HA 0.100 4.739 4.640 -0.002 0.000 0.221 236 D C 1.601 178.028 176.300 0.211 0.000 1.104 236 D CA 0.019 54.072 54.000 0.089 0.000 0.849 236 D CB 0.078 40.907 40.800 0.048 0.000 1.072 236 D HN 0.278 nan 8.370 nan 0.000 0.502 237 L N 1.100 122.391 121.223 0.113 0.000 1.994 237 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 237 L C 1.968 178.958 176.870 0.199 0.000 1.071 237 L CA 1.841 56.791 54.840 0.183 0.000 0.745 237 L CB -0.705 41.394 42.059 0.066 0.000 0.892 237 L HN -0.184 nan 8.230 nan 0.000 0.431 238 S N -0.269 115.507 115.700 0.126 0.000 2.382 238 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 238 S C 1.920 176.591 174.600 0.117 0.000 1.027 238 S CA 1.571 59.839 58.200 0.113 0.000 0.991 238 S CB -0.664 62.587 63.200 0.085 0.000 0.823 238 S HN 0.551 nan 8.310 nan 0.000 0.469 239 L N 1.558 122.856 121.223 0.126 0.000 2.012 239 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 239 L C 2.369 179.332 176.870 0.154 0.000 1.073 239 L CA 1.801 56.734 54.840 0.154 0.000 0.748 239 L CB -1.001 41.128 42.059 0.117 0.000 0.891 239 L HN 0.389 nan 8.230 nan 0.000 0.431 240 G N -0.177 108.628 108.800 0.009 0.000 2.440 240 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 240 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 240 G C 1.554 176.409 174.900 -0.075 0.000 1.154 240 G CA 1.111 46.042 45.100 -0.283 0.000 0.767 240 G HN 0.406 nan 8.290 nan 0.000 0.552 241 L N 0.458 121.714 121.223 0.055 0.000 2.109 241 L HA 0.051 4.390 4.340 -0.002 0.000 0.207 241 L C 3.369 180.260 176.870 0.035 0.000 1.086 241 L CA 0.898 55.803 54.840 0.107 0.000 0.760 241 L CB -0.257 41.916 42.059 0.190 0.000 0.910 241 L HN 0.301 nan 8.230 nan 0.000 0.437 242 A N -0.646 122.190 122.820 0.027 0.000 1.898 242 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 242 A C 1.961 179.439 177.584 -0.177 0.000 1.181 242 A CA 1.596 53.592 52.037 -0.067 0.000 0.620 242 A CB -0.757 18.206 19.000 -0.061 0.000 0.819 242 A HN 0.423 nan 8.150 nan 0.000 0.442 243 H N -0.781 118.212 119.070 -0.128 0.000 2.357 243 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 243 H C 2.056 177.260 175.328 -0.207 0.000 1.082 243 H CA 1.600 57.560 56.048 -0.147 0.000 1.342 243 H CB -0.033 29.655 29.762 -0.123 0.000 1.389 243 H HN 0.711 nan 8.280 nan 0.000 0.511 244 E N 0.495 120.627 120.200 -0.113 0.000 2.058 244 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 244 E C 2.337 178.569 176.600 -0.613 0.000 0.997 244 E CA 0.989 57.257 56.400 -0.220 0.000 0.801 244 E CB -0.104 29.536 29.700 -0.099 0.000 0.746 244 E HN 0.484 nan 8.360 nan 0.000 0.450 245 A N 1.108 123.404 122.820 -0.875 0.000 1.877 245 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 245 A C 2.246 179.310 177.584 -0.867 0.000 1.186 245 A CA 1.315 52.428 52.037 -1.539 0.000 0.620 245 A CB -0.785 17.674 19.000 -0.901 0.000 0.822 245 A HN 0.334 nan 8.150 nan 0.000 0.443 246 L N -0.796 120.148 121.223 -0.465 0.000 2.012 246 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 246 L C 3.130 179.867 176.870 -0.222 0.000 1.073 246 L CA 1.297 55.967 54.840 -0.284 0.000 0.748 246 L CB -0.540 41.387 42.059 -0.219 0.000 0.891 246 L HN 0.465 nan 8.230 nan 0.000 0.431 247 A N -0.351 122.349 122.820 -0.199 0.000 1.933 247 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 247 A C 2.476 179.992 177.584 -0.112 0.000 1.175 247 A CA 1.712 53.680 52.037 -0.114 0.000 0.628 247 A CB -0.654 18.312 19.000 -0.058 0.000 0.814 247 A HN 0.434 nan 8.150 nan 0.000 0.444 248 A N -0.149 122.556 122.820 -0.192 0.000 1.898 248 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 248 A C 2.061 179.651 177.584 0.009 0.000 1.181 248 A CA 1.374 53.382 52.037 -0.048 0.000 0.620 248 A CB -0.563 18.483 19.000 0.078 0.000 0.819 248 A HN 0.477 nan 8.150 nan 0.000 0.442 249 I N -0.265 120.256 120.570 -0.082 0.000 2.361 249 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 249 I C 2.056 178.166 176.117 -0.012 0.000 1.133 249 I CA 1.598 62.895 61.300 -0.005 0.000 1.413 249 I CB -0.304 37.666 38.000 -0.050 0.000 1.073 249 I HN 0.269 nan 8.210 nan 0.000 0.424 250 D N 0.837 121.213 120.400 -0.041 0.000 2.178 250 D HA -0.134 4.505 4.640 -0.002 0.000 0.201 250 D C 2.255 178.545 176.300 -0.016 0.000 0.980 250 D CA 0.991 54.974 54.000 -0.028 0.000 0.842 250 D CB 0.011 40.789 40.800 -0.036 0.000 0.948 250 D HN 0.225 nan 8.370 nan 0.000 0.472 251 L N 0.065 121.280 121.223 -0.012 0.000 1.990 251 L HA -0.060 4.279 4.340 -0.002 0.000 0.213 251 L C 1.815 178.682 176.870 -0.005 0.000 1.072 251 L CA 1.105 55.938 54.840 -0.012 0.000 0.755 251 L CB -1.320 40.734 42.059 -0.009 0.000 0.889 251 L HN 0.079 nan 8.230 nan 0.000 0.432 252 G N 0.000 108.806 108.800 0.010 0.000 5.446 252 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 252 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 252 G CA 0.000 45.107 45.100 0.011 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925