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 1o8u_1_A DATA FIRST_RESID 4 DATA SEQUENCE LATPFQEYSQ KYENIRLERD GGVLLVTVHT EGKSLVWTST AHDELAYCFH DATA SEQUENCE DIACDRENKV VILTGTGPSF CNEIDFTSFN LGTPHDWDEI IFEGQRLLNN DATA SEQUENCE LLSIEVPVIA AVNGPVTNHP 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 0.076 0.000 1.165 4 L CA 0.000 54.876 54.840 0.061 0.000 0.813 4 L CB 0.000 nan 42.059 nan 0.000 0.961 5 A N 0.830 123.699 122.820 0.081 0.000 2.351 5 A HA 0.703 5.023 4.320 -0.001 0.000 0.257 5 A C 0.717 178.375 177.584 0.123 0.000 1.087 5 A CA 0.321 52.416 52.037 0.096 0.000 0.798 5 A CB -0.008 19.040 19.000 0.081 0.000 1.033 5 A HN 1.781 nan 8.150 nan 0.000 0.488 6 T N 4.290 118.933 114.554 0.150 0.000 2.817 6 T HA 0.348 4.698 4.350 -0.001 0.000 0.295 6 T C -2.171 172.705 174.700 0.294 0.000 0.958 6 T CA -0.141 62.078 62.100 0.198 0.000 1.157 6 T CB -0.083 68.917 68.868 0.220 0.000 0.898 6 T HN 0.512 nan 8.240 nan 0.000 0.536 7 P HA 0.117 nan 4.420 nan 0.000 0.272 7 P C 0.674 178.058 177.300 0.140 0.000 1.223 7 P CA -0.574 62.640 63.100 0.190 0.000 0.784 7 P CB 0.499 32.259 31.700 0.100 0.000 0.923 8 F N 2.096 121.983 119.950 -0.105 0.000 2.126 8 F HA -0.295 4.232 4.527 -0.001 0.000 0.299 8 F C 2.688 178.221 175.800 -0.446 0.000 1.096 8 F CA 2.885 60.537 58.000 -0.580 0.000 1.255 8 F CB -1.007 37.806 39.000 -0.312 0.000 0.997 8 F HN 0.355 nan 8.300 nan 0.000 0.479 9 Q N 0.448 120.153 119.800 -0.159 0.000 2.197 9 Q HA -0.175 4.164 4.340 -0.001 0.000 0.207 9 Q C 1.934 177.774 176.000 -0.266 0.000 0.984 9 Q CA 2.600 58.289 55.803 -0.189 0.000 0.869 9 Q CB -1.779 26.940 28.738 -0.031 0.000 0.906 9 Q HN 0.713 nan 8.270 nan 0.000 0.426 10 E N 0.006 120.084 120.200 -0.203 0.000 2.021 10 E HA -0.064 4.285 4.350 -0.001 0.000 0.189 10 E C 1.879 178.373 176.600 -0.177 0.000 0.980 10 E CA 1.250 57.567 56.400 -0.139 0.000 0.803 10 E CB -1.082 28.603 29.700 -0.026 0.000 0.766 10 E HN 1.227 nan 8.360 nan 0.000 0.449 11 Y N 1.468 121.680 120.300 -0.146 0.000 2.421 11 Y HA 0.007 4.556 4.550 -0.001 0.000 0.292 11 Y C 2.428 178.236 175.900 -0.153 0.000 1.136 11 Y CA 1.389 59.418 58.100 -0.117 0.000 1.255 11 Y CB -0.769 37.725 38.460 0.057 0.000 0.991 11 Y HN 0.193 nan 8.280 nan 0.000 0.552 12 S N -0.551 114.759 115.700 -0.650 0.000 2.469 12 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 12 S C 1.307 175.764 174.600 -0.238 0.000 0.998 12 S CA 0.992 58.830 58.200 -0.603 0.000 0.957 12 S CB -0.331 62.074 63.200 -1.326 0.000 0.764 12 S HN 0.618 nan 8.310 nan 0.000 0.514 13 Q N 0.592 120.261 119.800 -0.219 0.000 2.179 13 Q HA 0.154 4.494 4.340 -0.001 0.000 0.213 13 Q C 1.389 177.295 176.000 -0.157 0.000 0.833 13 Q CA 0.431 56.151 55.803 -0.138 0.000 0.990 13 Q CB 0.511 29.168 28.738 -0.135 0.000 1.132 13 Q HN 0.810 nan 8.270 nan 0.000 0.493 14 K N -1.473 118.765 120.400 -0.270 0.000 2.393 14 K HA 0.140 4.459 4.320 -0.001 0.000 0.193 14 K C -0.163 176.098 176.600 -0.565 0.000 1.026 14 K CA 0.116 56.118 56.287 -0.476 0.000 1.064 14 K CB -0.241 31.887 32.500 -0.619 0.000 0.833 14 K HN 0.153 nan 8.250 nan 0.000 0.521 15 Y N 1.873 122.156 120.300 -0.029 0.000 2.345 15 Y HA 0.320 4.869 4.550 -0.001 0.000 0.331 15 Y C 1.238 177.106 175.900 -0.054 0.000 0.959 15 Y CA -1.550 56.521 58.100 -0.049 0.000 1.204 15 Y CB 1.904 40.341 38.460 -0.038 0.000 1.135 15 Y HN 0.314 nan 8.280 nan 0.000 0.477 16 E N 0.248 120.468 120.200 0.033 0.000 2.338 16 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 16 E C -0.107 176.389 176.600 -0.173 0.000 1.007 16 E CA 1.484 57.868 56.400 -0.027 0.000 0.849 16 E CB -0.080 29.586 29.700 -0.058 0.000 0.774 16 E HN 0.751 nan 8.360 nan 0.000 0.506 17 N N 0.086 118.655 118.700 -0.218 0.000 2.205 17 N HA 0.272 5.012 4.740 -0.001 0.000 0.201 17 N C -0.743 174.581 175.510 -0.310 0.000 1.128 17 N CA -0.113 52.668 53.050 -0.448 0.000 0.867 17 N CB 0.857 39.164 38.487 -0.300 0.000 0.996 17 N HN 0.097 nan 8.380 nan 0.000 0.503 18 I N 0.765 121.308 120.570 -0.046 0.000 2.497 18 I HA 0.256 4.426 4.170 -0.001 0.000 0.284 18 I C -0.519 175.729 176.117 0.219 0.000 1.060 18 I CA -0.771 60.576 61.300 0.079 0.000 1.071 18 I CB 1.889 39.858 38.000 -0.051 0.000 1.216 18 I HN -0.062 nan 8.210 nan 0.000 0.442 19 R N 6.622 127.280 120.500 0.264 0.000 2.357 19 R HA 0.702 5.041 4.340 -0.001 0.000 0.296 19 R C -1.448 174.951 176.300 0.164 0.000 1.052 19 R CA -0.333 55.874 56.100 0.178 0.000 0.988 19 R CB 0.891 31.237 30.300 0.076 0.000 1.025 19 R HN 0.623 nan 8.270 nan 0.000 0.469 20 L N 4.216 125.536 121.223 0.162 0.000 2.406 20 L HA 0.417 4.757 4.340 -0.001 0.000 0.270 20 L C -0.959 176.082 176.870 0.285 0.000 0.982 20 L CA -0.387 54.589 54.840 0.228 0.000 0.843 20 L CB 2.016 44.211 42.059 0.227 0.000 1.225 20 L HN 0.668 nan 8.230 nan 0.000 0.412 21 E N 3.147 123.538 120.200 0.317 0.000 2.256 21 E HA 0.570 4.919 4.350 -0.001 0.000 0.268 21 E C -1.117 175.653 176.600 0.284 0.000 0.877 21 E CA -0.883 55.709 56.400 0.319 0.000 0.757 21 E CB 3.262 33.103 29.700 0.235 0.000 1.183 21 E HN 0.339 nan 8.360 nan 0.000 0.418 22 R N 2.081 122.696 120.500 0.192 0.000 2.621 22 R HA 0.436 4.776 4.340 -0.001 0.000 0.292 22 R C -1.808 174.517 176.300 0.041 0.000 0.969 22 R CA -0.516 55.581 56.100 -0.005 0.000 0.887 22 R CB 1.385 31.397 30.300 -0.480 0.000 1.180 22 R HN 0.563 nan 8.270 nan 0.000 0.450 23 D N 1.831 122.307 120.400 0.126 0.000 2.970 23 D HA 0.328 4.968 4.640 -0.001 0.000 0.230 23 D C 0.077 176.452 176.300 0.125 0.000 1.276 23 D CA 0.468 54.539 54.000 0.118 0.000 0.910 23 D CB 1.531 42.419 40.800 0.146 0.000 1.590 23 D HN 0.724 nan 8.370 nan 0.000 0.551 24 G N 2.481 111.311 108.800 0.049 0.000 2.258 24 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.274 24 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.274 24 G C 1.144 176.059 174.900 0.026 0.000 1.021 24 G CA 0.788 45.913 45.100 0.042 0.000 0.798 24 G HN 1.733 nan 8.290 nan 0.000 0.507 25 G N -3.056 105.738 108.800 -0.011 0.000 2.179 25 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.260 25 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.260 25 G C 0.480 175.364 174.900 -0.028 0.000 0.977 25 G CA 0.571 45.648 45.100 -0.039 0.000 0.641 25 G HN 1.677 nan 8.290 nan 0.000 0.533 26 V N 1.542 121.464 119.914 0.014 0.000 2.455 26 V HA 0.552 4.672 4.120 -0.001 0.000 0.273 26 V C 0.506 176.570 176.094 -0.050 0.000 1.045 26 V CA -0.309 61.966 62.300 -0.042 0.000 0.976 26 V CB 1.427 33.219 31.823 -0.051 0.000 0.993 26 V HN 0.456 nan 8.190 nan 0.000 0.475 27 L N 6.924 128.107 121.223 -0.067 0.000 2.265 27 L HA 0.564 4.903 4.340 -0.001 0.000 0.289 27 L C -0.609 176.244 176.870 -0.028 0.000 1.033 27 L CA -0.217 54.625 54.840 0.004 0.000 0.814 27 L CB 1.273 43.376 42.059 0.072 0.000 1.203 27 L HN 0.614 nan 8.230 nan 0.000 0.423 28 L N 6.676 127.914 121.223 0.025 0.000 2.257 28 L HA 0.519 4.859 4.340 -0.001 0.000 0.290 28 L C -0.922 176.018 176.870 0.117 0.000 1.044 28 L CA 0.018 54.870 54.840 0.020 0.000 0.810 28 L CB 1.296 43.428 42.059 0.122 0.000 1.193 28 L HN 0.426 nan 8.230 nan 0.000 0.425 29 V N 4.573 124.549 119.914 0.104 0.000 2.328 29 V HA 0.437 4.556 4.120 -0.001 0.000 0.278 29 V C 0.047 176.208 176.094 0.112 0.000 1.021 29 V CA -0.394 61.986 62.300 0.135 0.000 0.838 29 V CB 1.266 33.185 31.823 0.159 0.000 0.999 29 V HN 0.825 nan 8.190 nan 0.000 0.447 30 T N 4.789 119.410 114.554 0.111 0.000 2.772 30 T HA 0.458 4.807 4.350 -0.001 0.000 0.288 30 T C -0.115 174.651 174.700 0.110 0.000 0.994 30 T CA -0.386 61.767 62.100 0.089 0.000 0.951 30 T CB 1.388 70.306 68.868 0.083 0.000 0.933 30 T HN 0.598 nan 8.240 nan 0.000 0.447 31 V N 2.686 122.601 119.914 0.002 0.000 2.607 31 V HA 0.874 4.993 4.120 -0.001 0.000 0.289 31 V C -0.426 175.691 176.094 0.039 0.000 1.053 31 V CA -0.604 61.681 62.300 -0.025 0.000 0.996 31 V CB 0.409 32.150 31.823 -0.138 0.000 0.995 31 V HN 1.123 nan 8.190 nan 0.000 0.476 32 H N 0.523 119.554 119.070 -0.065 0.000 3.003 32 H HA 0.722 5.277 4.556 -0.001 0.000 0.327 32 H C -1.094 174.215 175.328 -0.030 0.000 1.353 32 H CA -0.582 55.440 56.048 -0.043 0.000 1.142 32 H CB 1.597 31.343 29.762 -0.025 0.000 1.864 32 H HN 0.539 nan 8.280 nan 0.000 0.529 33 T N 2.224 116.757 114.554 -0.035 0.000 2.864 33 T HA 0.241 4.590 4.350 -0.001 0.000 0.310 33 T C -0.449 174.311 174.700 0.101 0.000 1.040 33 T CA -0.566 61.498 62.100 -0.060 0.000 0.977 33 T CB 0.461 69.303 68.868 -0.043 0.000 0.976 33 T HN 0.809 nan 8.240 nan 0.000 0.459 34 E N 1.882 122.175 120.200 0.156 0.000 2.476 34 E HA -0.274 4.075 4.350 -0.001 0.000 0.251 34 E C 1.113 177.809 176.600 0.160 0.000 1.130 34 E CA 0.639 57.132 56.400 0.155 0.000 0.736 34 E CB -1.509 28.227 29.700 0.061 0.000 1.298 34 E HN 1.224 nan 8.360 nan 0.000 0.400 35 G N -0.765 108.205 108.800 0.284 0.000 2.184 35 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 35 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 35 G C 0.342 175.279 174.900 0.060 0.000 0.975 35 G CA 1.008 46.130 45.100 0.037 0.000 0.642 35 G HN 0.163 nan 8.290 nan 0.000 0.536 36 K N 0.475 120.938 120.400 0.105 0.000 2.267 36 K HA 0.648 4.967 4.320 -0.001 0.000 0.236 36 K C 0.720 177.367 176.600 0.079 0.000 1.030 36 K CA -0.547 55.782 56.287 0.069 0.000 0.930 36 K CB 0.446 32.977 32.500 0.052 0.000 1.182 36 K HN 0.130 nan 8.250 nan 0.000 0.474 37 S N 1.018 116.750 115.700 0.054 0.000 2.558 37 S HA -0.057 4.413 4.470 -0.001 0.000 0.293 37 S C 0.346 174.970 174.600 0.040 0.000 1.292 37 S CA -0.417 57.809 58.200 0.043 0.000 1.063 37 S CB -0.036 63.190 63.200 0.044 0.000 0.831 37 S HN 0.379 nan 8.310 nan 0.000 0.499 38 L N 4.997 126.231 121.223 0.018 0.000 2.540 38 L HA 0.122 4.461 4.340 -0.001 0.000 0.276 38 L C -0.574 176.339 176.870 0.072 0.000 1.212 38 L CA 0.557 55.409 54.840 0.020 0.000 0.893 38 L CB 0.186 42.251 42.059 0.010 0.000 1.138 38 L HN 0.429 nan 8.230 nan 0.000 0.491 39 V N 6.556 126.503 119.914 0.055 0.000 2.350 39 V HA 0.129 4.249 4.120 -0.001 0.000 0.276 39 V C -0.048 176.122 176.094 0.127 0.000 1.028 39 V CA -0.763 61.588 62.300 0.084 0.000 0.860 39 V CB 1.024 32.864 31.823 0.029 0.000 0.990 39 V HN 0.786 nan 8.190 nan 0.000 0.453 40 W N 5.777 127.080 121.300 0.006 0.000 2.322 40 W HA 0.337 4.996 4.660 -0.001 0.000 0.328 40 W C 0.229 176.784 176.519 0.060 0.000 1.395 40 W CA 0.487 57.868 57.345 0.061 0.000 1.267 40 W CB 1.103 30.629 29.460 0.110 0.000 1.259 40 W HN 0.761 nan 8.180 nan 0.000 0.560 41 T N 0.651 114.914 114.554 -0.485 0.000 2.816 41 T HA 0.126 4.476 4.350 -0.001 0.000 0.299 41 T C 0.640 174.804 174.700 -0.893 0.000 1.230 41 T CA -0.350 61.423 62.100 -0.544 0.000 1.007 41 T CB 1.517 70.138 68.868 -0.411 0.000 1.289 41 T HN 0.309 nan 8.240 nan 0.000 0.508 42 S N 0.092 114.999 115.700 -1.322 0.000 2.374 42 S HA -0.153 4.317 4.470 -0.001 0.000 0.227 42 S C 1.908 176.230 174.600 -0.463 0.000 1.037 42 S CA 2.564 60.173 58.200 -0.985 0.000 1.024 42 S CB -1.292 61.379 63.200 -0.882 0.000 0.861 42 S HN 0.808 nan 8.310 nan 0.000 0.456 43 T N 1.990 116.296 114.554 -0.412 0.000 2.684 43 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 43 T C 2.085 176.619 174.700 -0.276 0.000 1.036 43 T CA 1.496 63.435 62.100 -0.269 0.000 1.148 43 T CB -0.815 67.915 68.868 -0.230 0.000 0.863 43 T HN 0.563 nan 8.240 nan 0.000 0.436 44 A N 1.596 124.167 122.820 -0.415 0.000 1.902 44 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 44 A C 2.162 179.408 177.584 -0.564 0.000 1.181 44 A CA 1.898 53.642 52.037 -0.488 0.000 0.623 44 A CB -0.979 17.655 19.000 -0.610 0.000 0.818 44 A HN 0.673 nan 8.150 nan 0.000 0.443 45 H N 0.439 119.013 119.070 -0.826 0.000 2.290 45 H HA -0.160 4.396 4.556 -0.001 0.000 0.298 45 H C 1.307 176.530 175.328 -0.176 0.000 1.087 45 H CA 2.184 57.940 56.048 -0.488 0.000 1.291 45 H CB -0.285 29.363 29.762 -0.190 0.000 1.369 45 H HN 0.395 nan 8.280 nan 0.000 0.492 46 D N 0.449 120.927 120.400 0.130 0.000 2.149 46 D HA -0.085 4.554 4.640 -0.001 0.000 0.201 46 D C 2.314 178.704 176.300 0.150 0.000 0.972 46 D CA 0.721 54.839 54.000 0.196 0.000 0.835 46 D CB -0.257 40.688 40.800 0.243 0.000 0.966 46 D HN 0.568 nan 8.370 nan 0.000 0.476 47 E N 0.200 120.401 120.200 0.001 0.000 2.085 47 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 47 E C 2.249 178.642 176.600 -0.344 0.000 0.994 47 E CA 0.477 56.853 56.400 -0.041 0.000 0.801 47 E CB -0.093 29.575 29.700 -0.054 0.000 0.743 47 E HN 0.273 nan 8.360 nan 0.000 0.453 48 L N 0.391 121.364 121.223 -0.417 0.000 2.083 48 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 48 L C 2.543 178.970 176.870 -0.739 0.000 1.083 48 L CA 0.872 55.274 54.840 -0.729 0.000 0.752 48 L CB -0.370 41.346 42.059 -0.571 0.000 0.899 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 A N -0.669 121.941 122.820 -0.350 0.000 1.877 49 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 49 A C 2.009 179.468 177.584 -0.208 0.000 1.186 49 A CA 1.592 53.498 52.037 -0.219 0.000 0.620 49 A CB -0.847 18.023 19.000 -0.217 0.000 0.822 49 A HN 0.374 nan 8.150 nan 0.000 0.443 50 Y N -1.217 119.016 120.300 -0.112 0.000 2.200 50 Y HA -0.216 4.334 4.550 -0.001 0.000 0.290 50 Y C 2.950 178.828 175.900 -0.036 0.000 1.137 50 Y CA 1.198 59.308 58.100 0.016 0.000 1.163 50 Y CB -0.787 37.768 38.460 0.159 0.000 0.988 50 Y HN 0.484 nan 8.280 nan 0.000 0.518 51 C N -0.246 118.886 119.300 -0.281 0.000 2.429 51 C HA -0.209 4.250 4.460 -0.001 0.000 0.277 51 C C 2.633 177.529 174.990 -0.156 0.000 1.262 51 C CA 0.796 59.533 59.018 -0.468 0.000 1.733 51 C CB -1.595 25.541 27.740 -1.007 0.000 2.010 51 C HN 0.491 nan 8.230 nan 0.000 0.483 52 F N 0.617 120.493 119.950 -0.124 0.000 2.171 52 F HA -0.068 4.458 4.527 -0.001 0.000 0.300 52 F C 2.527 178.280 175.800 -0.079 0.000 1.090 52 F CA 1.786 59.734 58.000 -0.087 0.000 1.293 52 F CB -1.582 37.375 39.000 -0.073 0.000 1.013 52 F HN 0.495 nan 8.300 nan 0.000 0.486 53 H N 0.362 119.466 119.070 0.056 0.000 2.321 53 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 53 H C 1.478 176.774 175.328 -0.053 0.000 1.087 53 H CA 1.957 58.001 56.048 -0.008 0.000 1.319 53 H CB -0.160 29.579 29.762 -0.038 0.000 1.379 53 H HN 0.123 nan 8.280 nan 0.000 0.501 54 D N 0.735 121.004 120.400 -0.219 0.000 2.117 54 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 54 D C 2.553 178.524 176.300 -0.549 0.000 0.987 54 D CA 0.976 54.677 54.000 -0.499 0.000 0.829 54 D CB -0.227 40.144 40.800 -0.715 0.000 0.961 54 D HN 0.473 nan 8.370 nan 0.000 0.460 55 I N 1.055 121.445 120.570 -0.300 0.000 2.226 55 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 55 I C 2.447 178.532 176.117 -0.053 0.000 1.100 55 I CA 0.939 62.203 61.300 -0.060 0.000 1.374 55 I CB -0.182 37.877 38.000 0.099 0.000 1.057 55 I HN -0.077 nan 8.210 nan 0.000 0.413 56 A N -0.322 122.437 122.820 -0.102 0.000 1.933 56 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 56 A C 2.260 179.778 177.584 -0.111 0.000 1.175 56 A CA 1.599 53.580 52.037 -0.093 0.000 0.628 56 A CB -1.034 17.908 19.000 -0.098 0.000 0.814 56 A HN 0.561 nan 8.150 nan 0.000 0.444 57 C N 0.032 119.209 119.300 -0.205 0.000 2.562 57 C HA 0.115 4.574 4.460 -0.001 0.000 0.266 57 C C 0.732 175.698 174.990 -0.041 0.000 1.382 57 C CA 0.015 58.942 59.018 -0.152 0.000 1.742 57 C CB -1.184 26.400 27.740 -0.260 0.000 1.812 57 C HN 0.581 nan 8.230 nan 0.000 0.559 58 D N 0.428 120.830 120.400 0.003 0.000 2.454 58 D HA 0.161 4.801 4.640 -0.001 0.000 0.225 58 D C 1.114 177.459 176.300 0.074 0.000 1.081 58 D CA -0.228 53.836 54.000 0.107 0.000 0.864 58 D CB 0.427 41.398 40.800 0.285 0.000 1.040 58 D HN 0.208 nan 8.370 nan 0.000 0.517 59 R N 2.528 123.057 120.500 0.048 0.000 2.323 59 R HA 0.026 4.365 4.340 -0.001 0.000 0.198 59 R C 0.708 177.017 176.300 0.014 0.000 0.988 59 R CA 0.290 56.404 56.100 0.022 0.000 1.041 59 R CB 0.381 30.689 30.300 0.013 0.000 0.926 59 R HN 0.581 nan 8.270 nan 0.000 0.476 60 E N 0.804 121.019 120.200 0.025 0.000 2.482 60 E HA -0.001 4.348 4.350 -0.001 0.000 0.196 60 E C -0.150 176.433 176.600 -0.028 0.000 1.047 60 E CA 0.046 56.441 56.400 -0.008 0.000 0.869 60 E CB 0.100 29.788 29.700 -0.019 0.000 0.836 60 E HN 0.219 nan 8.360 nan 0.000 0.520 61 N N 1.894 120.598 118.700 0.007 0.000 2.405 61 N HA 0.021 4.761 4.740 -0.001 0.000 0.260 61 N C 0.485 175.988 175.510 -0.011 0.000 1.152 61 N CA 0.319 53.370 53.050 0.002 0.000 0.948 61 N CB 1.077 39.600 38.487 0.059 0.000 1.111 61 N HN 0.110 nan 8.380 nan 0.000 0.485 62 K N 0.499 120.883 120.400 -0.027 0.000 2.262 62 K HA 0.118 4.437 4.320 -0.001 0.000 0.200 62 K C 0.356 176.937 176.600 -0.033 0.000 1.049 62 K CA 0.470 56.740 56.287 -0.029 0.000 0.979 62 K CB 0.712 33.195 32.500 -0.028 0.000 0.773 62 K HN 0.275 nan 8.250 nan 0.000 0.474 63 V N 0.579 120.470 119.914 -0.038 0.000 3.098 63 V HA 0.262 4.381 4.120 -0.001 0.000 0.294 63 V C -1.907 174.149 176.094 -0.063 0.000 1.351 63 V CA -0.883 61.386 62.300 -0.051 0.000 0.999 63 V CB 2.270 34.057 31.823 -0.060 0.000 1.104 63 V HN -0.234 nan 8.190 nan 0.000 0.438 64 V N 6.817 126.696 119.914 -0.058 0.000 2.513 64 V HA 0.598 4.717 4.120 -0.001 0.000 0.299 64 V C -0.189 175.855 176.094 -0.083 0.000 1.035 64 V CA -0.466 61.806 62.300 -0.046 0.000 0.889 64 V CB 1.742 33.565 31.823 0.000 0.000 0.988 64 V HN 0.704 nan 8.190 nan 0.000 0.440 65 I N 5.325 125.825 120.570 -0.117 0.000 2.362 65 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 65 I C -0.783 175.332 176.117 -0.004 0.000 0.994 65 I CA -0.602 60.627 61.300 -0.119 0.000 1.158 65 I CB 1.700 39.524 38.000 -0.294 0.000 1.315 65 I HN 0.390 nan 8.210 nan 0.000 0.451 66 L N 6.828 128.094 121.223 0.071 0.000 2.296 66 L HA 0.712 5.051 4.340 -0.001 0.000 0.286 66 L C -0.303 176.719 176.870 0.253 0.000 1.023 66 L CA 0.504 55.450 54.840 0.177 0.000 0.812 66 L CB 1.648 43.849 42.059 0.236 0.000 1.223 66 L HN 0.661 nan 8.230 nan 0.000 0.421 67 T N 2.366 117.062 114.554 0.237 0.000 2.792 67 T HA 0.772 5.122 4.350 -0.001 0.000 0.303 67 T C -0.300 174.404 174.700 0.007 0.000 1.310 67 T CA 0.016 62.277 62.100 0.268 0.000 1.007 67 T CB 1.177 70.150 68.868 0.176 0.000 1.335 67 T HN 0.849 nan 8.240 nan 0.000 0.504 68 G N 0.061 108.828 108.800 -0.053 0.000 2.857 68 G HA2 0.677 4.636 3.960 -0.001 0.000 0.217 68 G HA3 0.677 4.636 3.960 -0.001 0.000 0.217 68 G C -0.733 174.158 174.900 -0.015 0.000 1.357 68 G CA -0.308 44.651 45.100 -0.235 0.000 1.033 68 G HN 0.826 nan 8.290 nan 0.000 0.571 69 T N -2.022 112.531 114.554 -0.001 0.000 2.982 69 T HA 0.602 4.952 4.350 -0.001 0.000 0.321 69 T C 0.144 174.869 174.700 0.041 0.000 1.229 69 T CA 1.372 63.494 62.100 0.036 0.000 1.044 69 T CB 0.779 69.664 68.868 0.029 0.000 1.184 69 T HN 2.414 nan 8.240 nan 0.000 0.477 70 G N 5.166 113.993 108.800 0.045 0.000 2.642 70 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.231 70 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.231 70 G C -2.123 172.807 174.900 0.049 0.000 1.338 70 G CA -0.109 45.016 45.100 0.042 0.000 0.883 70 G HN 0.687 nan 8.290 nan 0.000 0.570 71 P HA 0.142 nan 4.420 nan 0.000 0.222 71 P C 0.727 178.057 177.300 0.051 0.000 1.147 71 P CA 1.727 64.852 63.100 0.042 0.000 0.790 71 P CB 0.104 31.824 31.700 0.033 0.000 0.780 72 S N -2.002 113.735 115.700 0.062 0.000 2.536 72 S HA 0.342 4.812 4.470 -0.001 0.000 0.298 72 S C 0.074 174.753 174.600 0.131 0.000 1.083 72 S CA -0.582 57.669 58.200 0.085 0.000 0.995 72 S CB 1.131 64.374 63.200 0.071 0.000 1.058 72 S HN -0.047 nan 8.310 nan 0.000 0.488 73 F N 1.703 121.656 119.950 0.006 0.000 2.094 73 F HA 0.229 4.756 4.527 -0.001 0.000 0.291 73 F C 0.911 176.751 175.800 0.067 0.000 1.109 73 F CA 0.662 58.683 58.000 0.034 0.000 1.221 73 F CB 0.245 39.248 39.000 0.005 0.000 1.014 73 F HN 0.580 nan 8.300 nan 0.000 0.473 74 C N 2.800 122.296 119.300 0.326 0.000 3.044 74 C HA 0.317 4.777 4.460 -0.001 0.000 0.382 74 C C -0.521 174.562 174.990 0.154 0.000 1.071 74 C CA -0.305 58.834 59.018 0.202 0.000 1.296 74 C CB -0.601 27.289 27.740 0.250 0.000 1.730 74 C HN 0.629 nan 8.230 nan 0.000 0.513 75 N N 2.674 121.434 118.700 0.101 0.000 2.299 75 N HA 0.238 4.978 4.740 -0.001 0.000 0.246 75 N C -0.442 175.095 175.510 0.045 0.000 1.254 75 N CA -0.112 52.973 53.050 0.059 0.000 0.879 75 N CB 0.313 38.825 38.487 0.041 0.000 1.214 75 N HN 0.840 nan 8.380 nan 0.000 0.510 76 E N 0.479 120.717 120.200 0.062 0.000 2.317 76 E HA 0.547 4.896 4.350 -0.001 0.000 0.270 76 E C -1.239 175.400 176.600 0.064 0.000 0.885 76 E CA -0.820 55.609 56.400 0.048 0.000 0.760 76 E CB 2.946 32.675 29.700 0.048 0.000 1.227 76 E HN 0.184 nan 8.360 nan 0.000 0.434 77 I N 1.111 121.681 120.570 -0.001 0.000 2.686 77 I HA 0.298 4.467 4.170 -0.001 0.000 0.295 77 I C -1.670 174.397 176.117 -0.083 0.000 1.114 77 I CA -0.719 60.561 61.300 -0.033 0.000 1.038 77 I CB 1.880 39.708 38.000 -0.287 0.000 1.238 77 I HN 0.477 nan 8.210 nan 0.000 0.420 78 D N 6.067 126.466 120.400 -0.003 0.000 2.485 78 D HA 0.226 4.865 4.640 -0.001 0.000 0.221 78 D C 0.508 176.888 176.300 0.134 0.000 1.112 78 D CA -0.202 53.818 54.000 0.034 0.000 0.911 78 D CB 0.364 41.170 40.800 0.009 0.000 1.019 78 D HN 0.375 nan 8.370 nan 0.000 0.516 79 F N 1.007 121.095 119.950 0.231 0.000 2.202 79 F HA -0.159 4.367 4.527 -0.001 0.000 0.301 79 F C 2.737 178.676 175.800 0.232 0.000 1.082 79 F CA 1.575 59.740 58.000 0.276 0.000 1.313 79 F CB -0.709 38.377 39.000 0.144 0.000 1.024 79 F HN 0.426 nan 8.300 nan 0.000 0.495 80 T N -3.016 111.708 114.554 0.283 0.000 3.007 80 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 80 T C 2.008 176.750 174.700 0.070 0.000 1.107 80 T CA 1.050 63.242 62.100 0.153 0.000 1.118 80 T CB -0.784 68.141 68.868 0.094 0.000 0.889 80 T HN 0.313 nan 8.240 nan 0.000 0.506 81 S N -0.178 115.525 115.700 0.005 0.000 2.515 81 S HA 0.218 4.688 4.470 -0.001 0.000 0.231 81 S C 0.110 174.497 174.600 -0.355 0.000 0.987 81 S CA -0.564 57.505 58.200 -0.217 0.000 0.936 81 S CB -0.727 62.248 63.200 -0.374 0.000 0.766 81 S HN 0.475 nan 8.310 nan 0.000 0.528 82 F N 2.004 121.936 119.950 -0.029 0.000 2.458 82 F HA 0.532 5.059 4.527 -0.001 0.000 0.330 82 F C 0.160 175.909 175.800 -0.084 0.000 1.082 82 F CA -1.323 56.629 58.000 -0.081 0.000 0.995 82 F CB 1.003 39.968 39.000 -0.059 0.000 1.170 82 F HN -0.051 nan 8.300 nan 0.000 0.478 83 N N 3.528 122.250 118.700 0.036 0.000 2.469 83 N HA 0.355 5.095 4.740 -0.001 0.000 0.253 83 N C -0.172 175.247 175.510 -0.153 0.000 0.970 83 N CA -0.165 52.867 53.050 -0.031 0.000 0.940 83 N CB 1.374 39.835 38.487 -0.044 0.000 1.128 83 N HN 0.599 nan 8.380 nan 0.000 0.503 84 L N 0.205 121.378 121.223 -0.084 0.000 2.959 84 L HA 0.354 4.694 4.340 -0.001 0.000 0.259 84 L C 1.686 178.706 176.870 0.249 0.000 1.185 84 L CA -0.053 54.734 54.840 -0.087 0.000 0.998 84 L CB 0.703 42.798 42.059 0.060 0.000 1.337 84 L HN 0.520 nan 8.230 nan 0.000 0.555 85 G N -0.303 108.575 108.800 0.131 0.000 2.762 85 G HA2 0.040 3.999 3.960 -0.001 0.000 0.209 85 G HA3 0.040 3.999 3.960 -0.001 0.000 0.209 85 G C 0.666 175.635 174.900 0.115 0.000 1.134 85 G CA 0.731 45.911 45.100 0.133 0.000 0.781 85 G HN 0.294 nan 8.290 nan 0.000 0.528 86 T N -2.763 111.829 114.554 0.064 0.000 2.924 86 T HA 0.575 4.924 4.350 -0.001 0.000 0.291 86 T C -2.154 172.556 174.700 0.016 0.000 1.045 86 T CA -1.690 60.383 62.100 -0.045 0.000 1.015 86 T CB 2.838 71.528 68.868 -0.298 0.000 1.103 86 T HN -0.197 nan 8.240 nan 0.000 0.496 87 P HA -0.148 nan 4.420 nan 0.000 0.215 87 P C 1.512 178.872 177.300 0.100 0.000 1.153 87 P CA 1.325 64.479 63.100 0.090 0.000 0.853 87 P CB -0.204 31.543 31.700 0.078 0.000 0.788 88 H N -1.764 117.383 119.070 0.129 0.000 2.470 88 H HA 0.047 4.602 4.556 -0.001 0.000 0.289 88 H C 0.974 176.364 175.328 0.103 0.000 1.033 88 H CA 0.831 56.939 56.048 0.101 0.000 1.331 88 H CB -0.828 28.970 29.762 0.060 0.000 1.414 88 H HN 0.111 nan 8.280 nan 0.000 0.545 89 D N 1.092 121.398 120.400 -0.157 0.000 2.117 89 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 89 D C 1.793 178.082 176.300 -0.019 0.000 0.982 89 D CA 0.709 54.678 54.000 -0.051 0.000 0.828 89 D CB -0.576 40.145 40.800 -0.133 0.000 0.967 89 D HN 0.434 nan 8.370 nan 0.000 0.464 90 W N 1.437 122.737 121.300 0.000 0.000 2.350 90 W HA -0.148 4.512 4.660 -0.001 0.000 0.289 90 W C 2.040 178.613 176.519 0.090 0.000 1.215 90 W CA 0.876 58.250 57.345 0.049 0.000 1.236 90 W CB -0.200 29.277 29.460 0.028 0.000 1.130 90 W HN -0.012 nan 8.180 nan 0.000 0.541 91 D N 0.180 120.757 120.400 0.294 0.000 2.219 91 D HA -0.160 4.480 4.640 -0.001 0.000 0.205 91 D C 2.274 178.721 176.300 0.245 0.000 0.970 91 D CA 1.992 56.145 54.000 0.255 0.000 0.851 91 D CB -0.083 40.834 40.800 0.195 0.000 0.943 91 D HN 0.231 nan 8.370 nan 0.000 0.488 92 E N 0.284 120.593 120.200 0.183 0.000 2.110 92 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 92 E C 2.181 178.911 176.600 0.216 0.000 0.988 92 E CA 1.296 57.803 56.400 0.179 0.000 0.804 92 E CB -0.877 28.885 29.700 0.103 0.000 0.745 92 E HN 0.490 nan 8.360 nan 0.000 0.458 93 I N -0.167 120.488 120.570 0.141 0.000 2.353 93 I HA -0.097 4.073 4.170 -0.001 0.000 0.248 93 I C 2.627 178.924 176.117 0.299 0.000 1.119 93 I CA 0.864 62.236 61.300 0.120 0.000 1.417 93 I CB -0.097 37.827 38.000 -0.127 0.000 1.078 93 I HN 0.231 nan 8.210 nan 0.000 0.421 94 I N 0.067 120.851 120.570 0.356 0.000 2.179 94 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 94 I C 2.495 178.791 176.117 0.298 0.000 1.088 94 I CA 1.595 63.102 61.300 0.346 0.000 1.357 94 I CB -0.355 37.837 38.000 0.322 0.000 1.051 94 I HN 0.144 nan 8.210 nan 0.000 0.409 95 F N 1.878 121.932 119.950 0.174 0.000 2.102 95 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 95 F C 2.547 178.427 175.800 0.134 0.000 1.105 95 F CA 1.730 59.808 58.000 0.131 0.000 1.239 95 F CB -0.117 38.947 39.000 0.107 0.000 0.991 95 F HN -0.008 nan 8.300 nan 0.000 0.474 96 E N -0.016 120.336 120.200 0.253 0.000 2.158 96 E HA -0.020 4.329 4.350 -0.001 0.000 0.191 96 E C 2.502 179.214 176.600 0.187 0.000 0.982 96 E CA 0.894 57.408 56.400 0.191 0.000 0.823 96 E CB -1.016 28.914 29.700 0.384 0.000 0.766 96 E HN 0.513 nan 8.360 nan 0.000 0.468 97 G N 1.195 110.201 108.800 0.343 0.000 2.422 97 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 97 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 97 G C 1.571 176.557 174.900 0.143 0.000 1.146 97 G CA 0.617 45.914 45.100 0.328 0.000 0.769 97 G HN 0.257 nan 8.290 nan 0.000 0.547 98 Q N -0.392 119.446 119.800 0.063 0.000 2.046 98 Q HA -0.016 4.323 4.340 -0.001 0.000 0.200 98 Q C 2.909 178.848 176.000 -0.103 0.000 0.975 98 Q CA 0.836 56.626 55.803 -0.022 0.000 0.836 98 Q CB -0.096 28.596 28.738 -0.075 0.000 0.896 98 Q HN 0.159 nan 8.270 nan 0.000 0.428 99 R N 0.546 120.917 120.500 -0.215 0.000 2.105 99 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 99 R C 2.280 178.518 176.300 -0.102 0.000 1.135 99 R CA 0.809 56.772 56.100 -0.228 0.000 0.967 99 R CB -0.995 29.085 30.300 -0.366 0.000 0.861 99 R HN 0.256 nan 8.270 nan 0.000 0.442 100 L N 0.914 122.091 121.223 -0.076 0.000 1.990 100 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 100 L C 2.086 179.015 176.870 0.098 0.000 1.072 100 L CA 1.836 56.674 54.840 -0.003 0.000 0.755 100 L CB -0.540 41.425 42.059 -0.157 0.000 0.889 100 L HN 0.102 nan 8.230 nan 0.000 0.432 101 L N -0.947 120.297 121.223 0.034 0.000 2.162 101 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 101 L C 2.254 179.095 176.870 -0.050 0.000 1.086 101 L CA 0.563 55.405 54.840 0.003 0.000 0.778 101 L CB -0.697 41.377 42.059 0.025 0.000 0.928 101 L HN 0.338 nan 8.230 nan 0.000 0.446 102 N N 0.528 119.201 118.700 -0.046 0.000 2.142 102 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 102 N C 1.563 177.042 175.510 -0.053 0.000 1.023 102 N CA 1.082 54.097 53.050 -0.060 0.000 0.852 102 N CB -0.417 38.031 38.487 -0.065 0.000 0.998 102 N HN 0.282 nan 8.380 nan 0.000 0.424 103 N N 1.233 119.919 118.700 -0.023 0.000 2.120 103 N HA -0.109 4.631 4.740 -0.001 0.000 0.188 103 N C 1.785 177.269 175.510 -0.044 0.000 1.024 103 N CA 0.356 53.422 53.050 0.026 0.000 0.852 103 N CB -0.624 37.927 38.487 0.107 0.000 1.003 103 N HN 0.163 nan 8.380 nan 0.000 0.424 104 L N 1.103 122.224 121.223 -0.170 0.000 1.990 104 L HA -0.073 4.266 4.340 -0.001 0.000 0.213 104 L C 1.854 178.539 176.870 -0.309 0.000 1.072 104 L CA 1.516 56.030 54.840 -0.544 0.000 0.755 104 L CB -0.749 40.897 42.059 -0.688 0.000 0.889 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 L N -0.569 120.537 121.223 -0.194 0.000 2.275 105 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 105 L C 2.430 179.238 176.870 -0.103 0.000 1.119 105 L CA 1.087 55.842 54.840 -0.142 0.000 0.790 105 L CB -0.598 41.390 42.059 -0.117 0.000 0.919 105 L HN 0.536 nan 8.230 nan 0.000 0.443 106 S N -0.554 115.096 115.700 -0.084 0.000 2.562 106 S HA 0.063 4.533 4.470 -0.001 0.000 0.221 106 S C 0.884 175.453 174.600 -0.052 0.000 0.975 106 S CA -0.298 57.872 58.200 -0.050 0.000 0.918 106 S CB -0.527 62.661 63.200 -0.020 0.000 0.772 106 S HN 0.237 nan 8.310 nan 0.000 0.531 107 I N 2.654 123.176 120.570 -0.081 0.000 2.662 107 I HA 0.034 4.204 4.170 -0.001 0.000 0.285 107 I C 0.750 176.836 176.117 -0.052 0.000 1.161 107 I CA 0.452 61.710 61.300 -0.070 0.000 1.415 107 I CB 0.452 38.391 38.000 -0.102 0.000 1.385 107 I HN 0.351 nan 8.210 nan 0.000 0.552 108 E N 6.257 126.442 120.200 -0.026 0.000 2.499 108 E HA 0.162 4.512 4.350 -0.001 0.000 0.207 108 E C -0.521 176.076 176.600 -0.004 0.000 1.034 108 E CA -0.110 56.288 56.400 -0.004 0.000 1.098 108 E CB 0.464 30.179 29.700 0.025 0.000 1.148 108 E HN 0.545 nan 8.360 nan 0.000 0.447 109 V N -3.028 116.873 119.914 -0.021 0.000 3.074 109 V HA 0.598 4.717 4.120 -0.001 0.000 0.314 109 V C -2.904 173.169 176.094 -0.034 0.000 1.117 109 V CA -3.283 59.002 62.300 -0.025 0.000 1.014 109 V CB 1.683 33.490 31.823 -0.026 0.000 1.057 109 V HN -0.157 nan 8.190 nan 0.000 0.438 110 P HA 0.266 nan 4.420 nan 0.000 0.266 110 P C -0.824 176.446 177.300 -0.051 0.000 1.195 110 P CA 0.151 63.227 63.100 -0.042 0.000 0.768 110 P CB 0.669 32.347 31.700 -0.036 0.000 0.838 111 V N 5.296 125.175 119.914 -0.058 0.000 2.409 111 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 111 V C 0.244 176.307 176.094 -0.053 0.000 1.020 111 V CA -0.416 61.848 62.300 -0.060 0.000 0.848 111 V CB 1.367 33.141 31.823 -0.082 0.000 0.990 111 V HN 0.380 nan 8.190 nan 0.000 0.430 112 I N 4.144 124.685 120.570 -0.049 0.000 2.354 112 I HA 0.666 4.836 4.170 -0.001 0.000 0.292 112 I C 0.549 176.659 176.117 -0.011 0.000 0.989 112 I CA -0.328 60.947 61.300 -0.041 0.000 1.188 112 I CB 1.719 39.681 38.000 -0.063 0.000 1.342 112 I HN 0.686 nan 8.210 nan 0.000 0.457 113 A N 5.237 128.060 122.820 0.006 0.000 2.310 113 A HA 0.836 5.155 4.320 -0.001 0.000 0.299 113 A C -0.091 177.530 177.584 0.062 0.000 1.147 113 A CA -0.454 51.614 52.037 0.052 0.000 0.818 113 A CB 0.852 19.868 19.000 0.027 0.000 1.096 113 A HN 0.805 nan 8.150 nan 0.000 0.495 114 A N 2.536 125.426 122.820 0.117 0.000 2.586 114 A HA 0.552 4.872 4.320 -0.001 0.000 0.320 114 A C -0.613 177.081 177.584 0.185 0.000 1.281 114 A CA -0.371 51.739 52.037 0.121 0.000 0.775 114 A CB 0.309 19.372 19.000 0.104 0.000 1.122 114 A HN 0.930 nan 8.150 nan 0.000 0.470 115 V N 4.487 124.465 119.914 0.107 0.000 2.372 115 V HA 0.072 4.192 4.120 -0.001 0.000 0.261 115 V C 1.147 177.299 176.094 0.096 0.000 1.055 115 V CA -0.188 62.141 62.300 0.047 0.000 0.930 115 V CB 0.101 31.839 31.823 -0.143 0.000 1.031 115 V HN 0.949 nan 8.190 nan 0.000 0.479 116 N N 3.893 122.717 118.700 0.207 0.000 2.467 116 N HA 0.151 4.891 4.740 -0.001 0.000 0.184 116 N C 0.530 176.096 175.510 0.093 0.000 1.106 116 N CA 0.856 53.992 53.050 0.144 0.000 0.892 116 N CB 1.331 39.914 38.487 0.161 0.000 0.969 116 N HN 0.698 nan 8.380 nan 0.000 0.454 117 G N -0.111 108.732 108.800 0.072 0.000 2.341 117 G HA2 0.272 4.232 3.960 -0.001 0.000 0.299 117 G HA3 0.272 4.232 3.960 -0.001 0.000 0.299 117 G C -3.319 171.557 174.900 -0.041 0.000 1.274 117 G CA -0.897 44.213 45.100 0.017 0.000 0.853 117 G HN -0.096 nan 8.290 nan 0.000 0.493 118 P HA 0.330 nan 4.420 nan 0.000 0.264 118 P C -0.478 176.805 177.300 -0.028 0.000 1.183 118 P CA 0.052 63.102 63.100 -0.084 0.000 0.763 118 P CB 1.329 33.010 31.700 -0.031 0.000 0.807 119 V N 3.493 123.338 119.914 -0.115 0.000 2.525 119 V HA 0.415 4.534 4.120 -0.001 0.000 0.299 119 V C 0.642 176.749 176.094 0.022 0.000 1.034 119 V CA 0.110 62.417 62.300 0.012 0.000 0.863 119 V CB 1.814 33.626 31.823 -0.018 0.000 0.999 119 V HN 0.739 nan 8.190 nan 0.000 0.423 120 T N 1.735 116.307 114.554 0.031 0.000 2.975 120 T HA 0.368 4.718 4.350 -0.001 0.000 0.261 120 T C 0.345 174.997 174.700 -0.080 0.000 0.984 120 T CA -0.200 61.892 62.100 -0.013 0.000 0.911 120 T CB -0.060 68.788 68.868 -0.034 0.000 1.127 120 T HN 0.533 nan 8.240 nan 0.000 0.514 121 N N 2.158 120.797 118.700 -0.103 0.000 2.342 121 N HA 0.222 4.962 4.740 -0.001 0.000 0.293 121 N C -0.791 174.513 175.510 -0.343 0.000 1.026 121 N CA -0.532 52.321 53.050 -0.328 0.000 0.857 121 N CB 0.756 38.975 38.487 -0.447 0.000 1.256 121 N HN 0.240 nan 8.380 nan 0.000 0.484 122 H N 0.477 119.299 119.070 -0.412 0.000 2.415 122 H HA -0.079 4.476 4.556 -0.001 0.000 0.323 122 H C -1.353 174.013 175.328 0.064 0.000 1.035 122 H CA 0.115 56.063 56.048 -0.168 0.000 1.098 122 H CB -0.607 28.927 29.762 -0.379 0.000 1.575 122 H HN 0.554 nan 8.280 nan 0.000 0.387 123 P HA -0.127 nan 4.420 nan 0.000 0.230 123 P C 1.499 179.082 177.300 0.471 0.000 1.158 123 P CA 1.099 64.464 63.100 0.442 0.000 0.769 123 P CB 0.218 32.289 31.700 0.618 0.000 0.807 124 E N 0.791 121.200 120.200 0.349 0.000 2.274 124 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 124 E C 1.913 178.457 176.600 -0.094 0.000 0.996 124 E CA 0.539 56.864 56.400 -0.124 0.000 0.840 124 E CB -1.100 28.491 29.700 -0.181 0.000 0.772 124 E HN 0.267 nan 8.360 nan 0.000 0.491 125 I N 2.237 122.863 120.570 0.092 0.000 2.099 125 I HA -0.212 3.958 4.170 -0.001 0.000 0.239 125 I C -0.315 175.814 176.117 0.019 0.000 1.066 125 I CA 1.887 63.243 61.300 0.095 0.000 1.324 125 I CB -1.481 36.672 38.000 0.254 0.000 1.037 125 I HN 0.156 nan 8.210 nan 0.000 0.401 126 P HA -0.122 nan 4.420 nan 0.000 0.218 126 P C 1.657 178.903 177.300 -0.090 0.000 1.149 126 P CA 1.588 64.665 63.100 -0.039 0.000 0.817 126 P CB -0.338 31.241 31.700 -0.202 0.000 0.785 127 V N -4.761 115.047 119.914 -0.176 0.000 3.380 127 V HA 0.032 4.152 4.120 -0.001 0.000 0.268 127 V C 2.106 178.031 176.094 -0.281 0.000 1.168 127 V CA 0.980 63.099 62.300 -0.302 0.000 1.156 127 V CB -1.549 29.933 31.823 -0.569 0.000 0.785 127 V HN -0.075 nan 8.190 nan 0.000 0.487 128 M N 0.881 120.345 119.600 -0.226 0.000 2.619 128 M HA 0.100 4.579 4.480 -0.001 0.000 0.251 128 M C 1.028 177.242 176.300 -0.142 0.000 1.106 128 M CA 0.253 55.444 55.300 -0.182 0.000 1.086 128 M CB -0.133 32.363 32.600 -0.175 0.000 1.465 128 M HN 0.369 nan 8.290 nan 0.000 0.506 129 S N 0.900 116.526 115.700 -0.123 0.000 2.584 129 S HA -0.009 4.460 4.470 -0.001 0.000 0.270 129 S C 0.812 175.360 174.600 -0.086 0.000 1.346 129 S CA -0.529 57.614 58.200 -0.095 0.000 1.018 129 S CB 0.588 63.749 63.200 -0.065 0.000 0.899 129 S HN 0.314 nan 8.310 nan 0.000 0.542 130 D N 0.389 120.746 120.400 -0.071 0.000 2.183 130 D HA 0.075 4.715 4.640 -0.001 0.000 0.203 130 D C 0.277 176.546 176.300 -0.052 0.000 0.969 130 D CA 1.146 55.111 54.000 -0.059 0.000 0.842 130 D CB 0.176 40.946 40.800 -0.050 0.000 0.957 130 D HN 0.358 nan 8.370 nan 0.000 0.484 131 I N 0.857 121.398 120.570 -0.048 0.000 2.533 131 I HA 0.193 4.362 4.170 -0.001 0.000 0.290 131 I C -0.963 175.134 176.117 -0.033 0.000 1.056 131 I CA -0.772 60.505 61.300 -0.038 0.000 1.057 131 I CB 3.118 41.101 38.000 -0.029 0.000 1.240 131 I HN -0.392 nan 8.210 nan 0.000 0.423 132 V N 7.023 126.919 119.914 -0.029 0.000 2.409 132 V HA 0.464 4.583 4.120 -0.001 0.000 0.290 132 V C -0.220 175.882 176.094 0.014 0.000 1.017 132 V CA -0.473 61.818 62.300 -0.014 0.000 0.841 132 V CB 1.548 33.343 31.823 -0.046 0.000 1.003 132 V HN 0.459 nan 8.190 nan 0.000 0.426 133 L N 3.920 125.164 121.223 0.035 0.000 2.325 133 L HA 0.977 5.317 4.340 -0.001 0.000 0.278 133 L C 0.181 177.100 176.870 0.082 0.000 1.023 133 L CA -0.611 54.259 54.840 0.051 0.000 0.811 133 L CB 1.859 43.945 42.059 0.045 0.000 1.249 133 L HN 0.686 nan 8.230 nan 0.000 0.431 134 A N 1.631 124.504 122.820 0.089 0.000 2.393 134 A HA 0.858 5.177 4.320 -0.001 0.000 0.306 134 A C -0.290 177.337 177.584 0.072 0.000 1.050 134 A CA -0.499 51.599 52.037 0.101 0.000 0.724 134 A CB 1.581 20.678 19.000 0.162 0.000 1.248 134 A HN 0.798 nan 8.150 nan 0.000 0.424 135 A N 0.699 123.554 122.820 0.059 0.000 2.386 135 A HA 0.439 4.758 4.320 -0.001 0.000 0.246 135 A C 0.989 178.597 177.584 0.040 0.000 1.089 135 A CA -0.076 51.991 52.037 0.050 0.000 0.790 135 A CB 0.048 19.077 19.000 0.049 0.000 1.042 135 A HN 0.858 nan 8.150 nan 0.000 0.497 136 E N 0.566 120.787 120.200 0.035 0.000 2.160 136 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 136 E C 2.078 178.690 176.600 0.021 0.000 0.991 136 E CA 1.796 58.213 56.400 0.029 0.000 0.810 136 E CB -0.244 29.471 29.700 0.026 0.000 0.742 136 E HN 0.802 nan 8.360 nan 0.000 0.466 137 S N 0.012 115.722 115.700 0.016 0.000 2.593 137 S HA 0.262 4.731 4.470 -0.001 0.000 0.217 137 S C 0.965 175.552 174.600 -0.021 0.000 0.966 137 S CA 0.097 58.300 58.200 0.005 0.000 0.914 137 S CB 0.095 63.302 63.200 0.011 0.000 0.776 137 S HN 0.201 nan 8.310 nan 0.000 0.523 138 A N 2.259 125.057 122.820 -0.037 0.000 2.498 138 A HA 0.517 4.836 4.320 -0.001 0.000 0.239 138 A C 0.706 178.187 177.584 -0.172 0.000 1.068 138 A CA 0.258 52.211 52.037 -0.140 0.000 0.766 138 A CB -0.076 18.834 19.000 -0.150 0.000 1.003 138 A HN 0.683 nan 8.150 nan 0.000 0.497 139 T N -1.116 113.247 114.554 -0.319 0.000 2.883 139 T HA 0.775 5.125 4.350 -0.001 0.000 0.296 139 T C -0.805 173.595 174.700 -0.499 0.000 1.117 139 T CA -0.602 61.358 62.100 -0.234 0.000 1.006 139 T CB 1.153 69.981 68.868 -0.065 0.000 1.191 139 T HN 0.431 nan 8.240 nan 0.000 0.508 140 F N 0.443 120.429 119.950 0.060 0.000 2.561 140 F HA 0.708 5.235 4.527 -0.001 0.000 0.313 140 F C 0.032 175.930 175.800 0.163 0.000 1.126 140 F CA -0.683 57.384 58.000 0.111 0.000 0.918 140 F CB 2.480 41.547 39.000 0.112 0.000 1.199 140 F HN 0.619 nan 8.300 nan 0.000 0.444 141 Q N 1.643 121.589 119.800 0.243 0.000 2.386 141 Q HA 0.184 4.523 4.340 -0.001 0.000 0.274 141 Q C -1.753 174.141 176.000 -0.176 0.000 1.011 141 Q CA -0.404 55.379 55.803 -0.033 0.000 0.867 141 Q CB 2.675 31.381 28.738 -0.054 0.000 1.409 141 Q HN 0.766 nan 8.270 nan 0.000 0.395 142 D N 1.186 121.286 120.400 -0.500 0.000 2.615 142 D HA 0.271 4.911 4.640 -0.001 0.000 0.236 142 D C 1.272 177.428 176.300 -0.241 0.000 1.233 142 D CA 0.522 54.320 54.000 -0.336 0.000 0.829 142 D CB 0.165 40.715 40.800 -0.416 0.000 1.024 142 D HN 0.779 nan 8.370 nan 0.000 0.490 143 G N 1.508 110.192 108.800 -0.195 0.000 2.505 143 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 143 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 143 G C -0.609 174.249 174.900 -0.071 0.000 1.145 143 G CA 0.393 45.422 45.100 -0.118 0.000 0.761 143 G HN 0.350 nan 8.290 nan 0.000 0.571 144 P HA -0.042 nan 4.420 nan 0.000 0.229 144 P C 0.778 178.039 177.300 -0.065 0.000 1.150 144 P CA 1.003 64.089 63.100 -0.024 0.000 0.765 144 P CB 0.034 31.646 31.700 -0.146 0.000 0.783 145 H N -2.268 116.831 119.070 0.048 0.000 3.451 145 H HA 0.186 4.741 4.556 -0.001 0.000 0.250 145 H C 1.446 176.810 175.328 0.060 0.000 1.398 145 H CA 0.083 56.173 56.048 0.071 0.000 1.896 145 H CB -1.226 28.584 29.762 0.081 0.000 1.575 145 H HN -0.090 nan 8.280 nan 0.000 0.539 146 F N 2.163 122.165 119.950 0.087 0.000 2.102 146 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 146 F C -0.849 174.928 175.800 -0.037 0.000 1.105 146 F CA 0.683 58.681 58.000 -0.002 0.000 1.239 146 F CB -1.116 37.858 39.000 -0.044 0.000 0.991 146 F HN 0.201 nan 8.300 nan 0.000 0.474 147 P HA -0.115 nan 4.420 nan 0.000 0.221 147 P C 1.140 178.347 177.300 -0.155 0.000 1.145 147 P CA 1.735 64.769 63.100 -0.111 0.000 0.795 147 P CB -0.058 31.601 31.700 -0.068 0.000 0.775 148 S N -1.704 113.922 115.700 -0.124 0.000 2.634 148 S HA 0.339 4.808 4.470 -0.001 0.000 0.221 148 S C 1.415 175.909 174.600 -0.177 0.000 0.952 148 S CA 0.433 58.557 58.200 -0.126 0.000 0.930 148 S CB -0.542 62.620 63.200 -0.062 0.000 0.780 148 S HN 0.319 nan 8.310 nan 0.000 0.498 149 G N 1.732 110.364 108.800 -0.281 0.000 2.147 149 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 149 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 149 G C -0.143 174.662 174.900 -0.158 0.000 1.005 149 G CA -0.266 44.656 45.100 -0.298 0.000 0.713 149 G HN 0.434 nan 8.290 nan 0.000 0.515 150 I N 0.764 121.302 120.570 -0.054 0.000 2.474 150 I HA 0.384 4.553 4.170 -0.001 0.000 0.294 150 I C 0.976 177.193 176.117 0.166 0.000 1.005 150 I CA -1.251 60.096 61.300 0.078 0.000 1.113 150 I CB 1.712 39.815 38.000 0.173 0.000 1.289 150 I HN -0.124 nan 8.210 nan 0.000 0.436 151 V N 7.970 127.947 119.914 0.106 0.000 2.599 151 V HA 0.062 4.181 4.120 -0.001 0.000 0.300 151 V C -1.675 174.373 176.094 -0.077 0.000 1.034 151 V CA -0.740 61.598 62.300 0.064 0.000 1.115 151 V CB 0.199 32.003 31.823 -0.031 0.000 0.934 151 V HN 0.578 nan 8.190 nan 0.000 0.485 152 P HA 0.146 nan 4.420 nan 0.000 0.230 152 P C 0.679 177.809 177.300 -0.284 0.000 1.791 152 P CA 0.224 63.090 63.100 -0.390 0.000 1.020 152 P CB 0.112 31.772 31.700 -0.066 0.000 1.977 153 G N 1.423 110.038 108.800 -0.309 0.000 3.575 153 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.273 153 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.273 153 G C 0.486 175.385 174.900 -0.002 0.000 1.053 153 G CA -0.223 44.667 45.100 -0.350 0.000 0.803 153 G HN 0.314 nan 8.290 nan 0.000 0.528 154 D N -0.787 119.690 120.400 0.127 0.000 2.358 154 D HA 0.272 4.911 4.640 -0.001 0.000 0.224 154 D C 1.518 178.020 176.300 0.337 0.000 1.123 154 D CA 0.177 54.348 54.000 0.285 0.000 0.833 154 D CB -0.055 40.938 40.800 0.322 0.000 0.946 154 D HN 0.370 nan 8.370 nan 0.000 0.505 155 G N -0.259 108.749 108.800 0.346 0.000 2.352 155 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.204 155 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.204 155 G C 1.343 176.283 174.900 0.066 0.000 1.004 155 G CA 0.210 45.371 45.100 0.102 0.000 0.648 155 G HN 0.647 nan 8.290 nan 0.000 0.491 156 A N 1.284 124.253 122.820 0.249 0.000 1.917 156 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 156 A C 2.034 179.835 177.584 0.361 0.000 1.182 156 A CA 2.533 54.814 52.037 0.407 0.000 0.633 156 A CB -1.014 18.246 19.000 0.433 0.000 0.819 156 A HN 1.284 nan 8.150 nan 0.000 0.448 157 H N -1.180 117.971 119.070 0.136 0.000 2.491 157 H HA 0.017 4.573 4.556 -0.001 0.000 0.290 157 H C 1.807 177.183 175.328 0.079 0.000 1.050 157 H CA 1.567 57.672 56.048 0.096 0.000 1.309 157 H CB -0.980 28.794 29.762 0.019 0.000 1.392 157 H HN 0.268 nan 8.280 nan 0.000 0.554 158 V N 1.002 120.624 119.914 -0.487 0.000 2.300 158 V HA -0.145 3.974 4.120 -0.001 0.000 0.241 158 V C 2.987 178.988 176.094 -0.154 0.000 1.034 158 V CA 1.138 63.229 62.300 -0.348 0.000 1.021 158 V CB -0.417 31.140 31.823 -0.443 0.000 0.662 158 V HN 0.240 nan 8.190 nan 0.000 0.458 159 V N -1.184 118.621 119.914 -0.181 0.000 2.307 159 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 159 V C 2.134 178.090 176.094 -0.230 0.000 1.045 159 V CA 2.009 64.157 62.300 -0.253 0.000 1.024 159 V CB -0.779 30.780 31.823 -0.441 0.000 0.651 159 V HN 0.622 nan 8.190 nan 0.000 0.449 160 W N -0.041 121.272 121.300 0.023 0.000 2.381 160 W HA -0.039 4.621 4.660 -0.001 0.000 0.301 160 W C -0.054 176.459 176.519 -0.010 0.000 1.205 160 W CA 1.096 58.439 57.345 -0.004 0.000 1.285 160 W CB -1.933 27.582 29.460 0.093 0.000 1.133 160 W HN 0.328 nan 8.180 nan 0.000 0.521 161 P HA -0.202 nan 4.420 nan 0.000 0.218 161 P C 1.023 178.362 177.300 0.065 0.000 1.149 161 P CA 1.801 64.973 63.100 0.120 0.000 0.817 161 P CB -0.080 31.684 31.700 0.106 0.000 0.785 162 H N -0.119 118.922 119.070 -0.049 0.000 2.357 162 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 162 H C 1.512 176.779 175.328 -0.101 0.000 1.082 162 H CA 1.791 57.787 56.048 -0.087 0.000 1.342 162 H CB -0.461 29.227 29.762 -0.123 0.000 1.389 162 H HN -0.041 nan 8.280 nan 0.000 0.511 163 V N -1.718 118.112 119.914 -0.141 0.000 2.949 163 V HA 0.085 4.204 4.120 -0.001 0.000 0.245 163 V C 1.919 177.933 176.094 -0.133 0.000 1.086 163 V CA 0.940 63.114 62.300 -0.210 0.000 1.097 163 V CB -0.292 31.381 31.823 -0.251 0.000 0.762 163 V HN 0.331 nan 8.190 nan 0.000 0.470 164 L N 1.445 122.640 121.223 -0.046 0.000 2.446 164 L HA 0.605 4.945 4.340 -0.001 0.000 0.219 164 L C 1.303 178.104 176.870 -0.115 0.000 1.116 164 L CA 0.741 55.551 54.840 -0.050 0.000 0.844 164 L CB -0.725 41.349 42.059 0.024 0.000 0.970 164 L HN 0.675 nan 8.230 nan 0.000 0.457 165 G N -0.291 108.456 108.800 -0.089 0.000 2.663 165 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.686 165 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.686 165 G C 0.372 175.248 174.900 -0.040 0.000 1.288 165 G CA -0.141 44.907 45.100 -0.087 0.000 0.836 165 G HN -0.020 nan 8.290 nan 0.000 0.584 166 S N -0.220 115.460 115.700 -0.034 0.000 2.359 166 S HA -0.190 4.279 4.470 -0.001 0.000 0.222 166 S C 2.184 176.788 174.600 0.006 0.000 1.038 166 S CA 2.526 60.722 58.200 -0.006 0.000 1.051 166 S CB -0.323 62.868 63.200 -0.016 0.000 0.944 166 S HN 0.684 nan 8.310 nan 0.000 0.433 167 N N 0.556 119.242 118.700 -0.023 0.000 2.290 167 N HA 0.132 4.871 4.740 -0.001 0.000 0.179 167 N C 1.880 177.396 175.510 0.011 0.000 1.016 167 N CA 0.698 53.740 53.050 -0.012 0.000 0.871 167 N CB -0.375 38.083 38.487 -0.049 0.000 0.987 167 N HN 0.386 nan 8.380 nan 0.000 0.431 168 R N 0.086 120.555 120.500 -0.053 0.000 2.092 168 R HA 0.023 4.363 4.340 -0.001 0.000 0.231 168 R C 2.149 178.532 176.300 0.138 0.000 1.119 168 R CA 1.275 57.355 56.100 -0.034 0.000 0.970 168 R CB -0.453 29.673 30.300 -0.290 0.000 0.864 168 R HN 0.234 nan 8.270 nan 0.000 0.440 169 G N 0.755 109.626 108.800 0.118 0.000 2.404 169 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.215 169 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.215 169 G C 1.343 176.385 174.900 0.238 0.000 1.174 169 G CA 0.292 45.521 45.100 0.215 0.000 0.780 169 G HN 0.215 nan 8.290 nan 0.000 0.537 170 R N -0.979 119.614 120.500 0.156 0.000 2.081 170 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 170 R C 2.333 178.701 176.300 0.113 0.000 1.131 170 R CA 1.420 57.583 56.100 0.105 0.000 0.960 170 R CB -0.599 29.735 30.300 0.058 0.000 0.856 170 R HN 0.507 nan 8.270 nan 0.000 0.436 171 Y N 0.654 120.979 120.300 0.041 0.000 2.181 171 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 171 Y C 2.069 178.010 175.900 0.069 0.000 1.146 171 Y CA 1.463 59.586 58.100 0.038 0.000 1.164 171 Y CB -0.398 38.091 38.460 0.049 0.000 0.982 171 Y HN 0.001 nan 8.280 nan 0.000 0.515 172 F N 0.403 120.381 119.950 0.046 0.000 2.126 172 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 172 F C 1.709 177.396 175.800 -0.187 0.000 1.096 172 F CA 1.836 59.778 58.000 -0.097 0.000 1.255 172 F CB -0.492 38.445 39.000 -0.105 0.000 0.997 172 F HN 0.050 nan 8.300 nan 0.000 0.479 173 L N -0.435 120.737 121.223 -0.085 0.000 2.313 173 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 173 L C 2.060 178.806 176.870 -0.206 0.000 1.119 173 L CA 0.607 55.347 54.840 -0.166 0.000 0.809 173 L CB -0.425 41.644 42.059 0.017 0.000 0.933 173 L HN 0.240 nan 8.230 nan 0.000 0.449 174 L N -0.997 120.075 121.223 -0.252 0.000 2.463 174 L HA 0.013 4.352 4.340 -0.001 0.000 0.219 174 L C 2.174 178.952 176.870 -0.155 0.000 1.088 174 L CA 0.918 55.568 54.840 -0.317 0.000 0.849 174 L CB -0.145 41.695 42.059 -0.364 0.000 1.012 174 L HN 0.304 nan 8.230 nan 0.000 0.468 175 T N -4.651 109.712 114.554 -0.318 0.000 3.054 175 T HA 0.248 4.598 4.350 -0.001 0.000 0.255 175 T C 1.399 175.944 174.700 -0.258 0.000 1.035 175 T CA 0.400 62.307 62.100 -0.321 0.000 0.941 175 T CB 0.724 69.196 68.868 -0.659 0.000 1.026 175 T HN 0.311 nan 8.240 nan 0.000 0.533 176 G N 1.766 110.392 108.800 -0.290 0.000 2.179 176 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 176 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 176 G C -0.120 174.616 174.900 -0.273 0.000 1.010 176 G CA 0.323 45.255 45.100 -0.281 0.000 0.736 176 G HN 0.902 nan 8.290 nan 0.000 0.513 177 Q N 0.185 119.805 119.800 -0.301 0.000 2.304 177 Q HA 0.223 4.562 4.340 -0.001 0.000 0.301 177 Q C 0.243 176.217 176.000 -0.044 0.000 1.063 177 Q CA 0.454 56.199 55.803 -0.097 0.000 0.947 177 Q CB 0.314 29.104 28.738 0.088 0.000 1.201 177 Q HN 0.569 nan 8.270 nan 0.000 0.389 178 E N 4.752 124.974 120.200 0.037 0.000 2.134 178 E HA 0.247 4.597 4.350 -0.001 0.000 0.278 178 E C -1.130 175.547 176.600 0.127 0.000 0.959 178 E CA -0.475 55.973 56.400 0.080 0.000 0.783 178 E CB 0.712 30.431 29.700 0.031 0.000 1.095 178 E HN 0.597 nan 8.360 nan 0.000 0.399 179 L N 5.245 126.588 121.223 0.199 0.000 2.260 179 L HA 0.201 4.541 4.340 -0.001 0.000 0.289 179 L C 0.322 177.269 176.870 0.128 0.000 1.057 179 L CA -0.877 54.025 54.840 0.104 0.000 0.811 179 L CB 0.421 42.512 42.059 0.054 0.000 1.184 179 L HN 0.635 nan 8.230 nan 0.000 0.429 180 D N 2.675 123.102 120.400 0.045 0.000 2.398 180 D HA 0.164 4.803 4.640 -0.001 0.000 0.247 180 D C 1.020 177.367 176.300 0.077 0.000 1.227 180 D CA -0.196 53.833 54.000 0.049 0.000 0.980 180 D CB 1.021 41.830 40.800 0.016 0.000 1.106 180 D HN 0.431 nan 8.370 nan 0.000 0.493 181 A N -0.038 122.827 122.820 0.076 0.000 1.933 181 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 181 A C 2.119 179.734 177.584 0.053 0.000 1.175 181 A CA 1.066 53.169 52.037 0.109 0.000 0.628 181 A CB -0.410 18.637 19.000 0.079 0.000 0.814 181 A HN 0.404 nan 8.150 nan 0.000 0.444 182 R N -0.679 119.829 120.500 0.013 0.000 2.119 182 R HA -0.011 4.329 4.340 -0.001 0.000 0.222 182 R C 2.068 178.337 176.300 -0.053 0.000 1.088 182 R CA 1.587 57.682 56.100 -0.008 0.000 0.984 182 R CB -1.384 28.913 30.300 -0.005 0.000 0.884 182 R HN 0.548 nan 8.270 nan 0.000 0.447 183 T N 1.236 115.725 114.554 -0.108 0.000 2.812 183 T HA -0.031 4.319 4.350 -0.001 0.000 0.264 183 T C 1.899 176.369 174.700 -0.384 0.000 1.042 183 T CA 1.371 63.299 62.100 -0.286 0.000 1.140 183 T CB -0.147 68.510 68.868 -0.353 0.000 0.870 183 T HN 0.308 nan 8.240 nan 0.000 0.445 184 A N 1.248 123.944 122.820 -0.206 0.000 1.933 184 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 184 A C 2.221 179.759 177.584 -0.076 0.000 1.175 184 A CA 1.189 53.129 52.037 -0.162 0.000 0.628 184 A CB -0.741 18.204 19.000 -0.092 0.000 0.814 184 A HN 0.412 nan 8.150 nan 0.000 0.444 185 L N 0.284 121.485 121.223 -0.037 0.000 2.017 185 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 185 L C 1.983 178.861 176.870 0.014 0.000 1.073 185 L CA 2.831 57.666 54.840 -0.007 0.000 0.745 185 L CB -0.644 41.418 42.059 0.005 0.000 0.894 185 L HN 0.474 nan 8.230 nan 0.000 0.432 186 D N -1.969 118.443 120.400 0.019 0.000 2.144 186 D HA -0.256 4.384 4.640 -0.001 0.000 0.199 186 D C 1.799 178.215 176.300 0.193 0.000 0.984 186 D CA 1.230 55.277 54.000 0.079 0.000 0.834 186 D CB -0.124 40.721 40.800 0.075 0.000 0.955 186 D HN 0.426 nan 8.370 nan 0.000 0.465 187 Y N -0.176 120.097 120.300 -0.045 0.000 2.571 187 Y HA 0.210 4.760 4.550 -0.001 0.000 0.294 187 Y C 2.176 178.030 175.900 -0.078 0.000 1.141 187 Y CA 0.738 58.801 58.100 -0.061 0.000 1.308 187 Y CB -0.275 38.142 38.460 -0.071 0.000 1.002 187 Y HN 0.166 nan 8.280 nan 0.000 0.551 188 G N -0.939 107.906 108.800 0.074 0.000 2.141 188 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.242 188 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.242 188 G C 1.352 176.218 174.900 -0.057 0.000 0.982 188 G CA 0.542 45.637 45.100 -0.009 0.000 0.662 188 G HN 0.562 nan 8.290 nan 0.000 0.527 189 A N -1.052 121.728 122.820 -0.068 0.000 2.021 189 A HA 0.621 4.941 4.320 -0.001 0.000 0.216 189 A C 1.223 178.696 177.584 -0.186 0.000 1.163 189 A CA 1.628 53.564 52.037 -0.169 0.000 0.676 189 A CB 0.343 19.206 19.000 -0.229 0.000 0.818 189 A HN 1.053 nan 8.150 nan 0.000 0.453 190 V N 0.578 120.416 119.914 -0.126 0.000 2.547 190 V HA 0.190 4.309 4.120 -0.001 0.000 0.299 190 V C 0.373 176.448 176.094 -0.033 0.000 1.040 190 V CA -0.395 61.867 62.300 -0.064 0.000 0.913 190 V CB 1.479 33.301 31.823 -0.002 0.000 0.992 190 V HN 0.555 nan 8.190 nan 0.000 0.449 191 N N 1.897 120.585 118.700 -0.020 0.000 2.402 191 N HA 0.137 4.877 4.740 -0.001 0.000 0.174 191 N C -0.200 175.312 175.510 0.003 0.000 1.027 191 N CA 0.280 53.322 53.050 -0.013 0.000 0.891 191 N CB 0.545 39.022 38.487 -0.017 0.000 1.016 191 N HN 0.723 nan 8.380 nan 0.000 0.439 192 E N 0.230 120.438 120.200 0.015 0.000 2.308 192 E HA 0.381 4.731 4.350 -0.001 0.000 0.275 192 E C -1.523 175.099 176.600 0.037 0.000 0.890 192 E CA -0.600 55.814 56.400 0.023 0.000 0.754 192 E CB 3.098 32.812 29.700 0.023 0.000 1.207 192 E HN -0.230 nan 8.360 nan 0.000 0.426 193 V N 3.916 123.852 119.914 0.036 0.000 2.370 193 V HA 0.446 4.566 4.120 -0.001 0.000 0.283 193 V C -0.488 175.629 176.094 0.039 0.000 1.023 193 V CA -0.525 61.801 62.300 0.043 0.000 0.857 193 V CB 0.801 32.648 31.823 0.040 0.000 0.985 193 V HN 0.487 nan 8.190 nan 0.000 0.443 194 L N 3.401 124.650 121.223 0.044 0.000 2.309 194 L HA 0.650 4.990 4.340 -0.001 0.000 0.261 194 L C 0.580 177.475 176.870 0.041 0.000 1.021 194 L CA -0.409 54.457 54.840 0.042 0.000 0.823 194 L CB 2.338 44.426 42.059 0.048 0.000 1.366 194 L HN 0.733 nan 8.230 nan 0.000 0.423 195 S N -0.855 114.868 115.700 0.038 0.000 2.589 195 S HA 0.056 4.526 4.470 -0.001 0.000 0.265 195 S C 0.921 175.547 174.600 0.044 0.000 1.342 195 S CA -0.117 58.105 58.200 0.037 0.000 1.005 195 S CB 0.923 64.142 63.200 0.032 0.000 0.909 195 S HN 0.697 nan 8.310 nan 0.000 0.555 196 E N 0.852 121.077 120.200 0.042 0.000 2.085 196 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 196 E C 2.123 178.755 176.600 0.054 0.000 0.994 196 E CA 1.970 58.399 56.400 0.049 0.000 0.801 196 E CB -0.403 29.323 29.700 0.044 0.000 0.743 196 E HN 0.799 nan 8.360 nan 0.000 0.453 197 Q N -1.087 118.741 119.800 0.046 0.000 2.167 197 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 197 Q C 2.182 178.215 176.000 0.054 0.000 0.970 197 Q CA 1.696 57.526 55.803 0.046 0.000 0.855 197 Q CB -0.064 28.695 28.738 0.035 0.000 0.911 197 Q HN 0.526 nan 8.270 nan 0.000 0.438 198 E N 0.824 121.056 120.200 0.054 0.000 2.442 198 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 198 E C 1.638 178.283 176.600 0.076 0.000 1.030 198 E CA 0.309 56.745 56.400 0.060 0.000 0.869 198 E CB -0.413 29.316 29.700 0.049 0.000 0.857 198 E HN 0.240 nan 8.360 nan 0.000 0.505 199 L N -0.046 121.224 121.223 0.079 0.000 1.970 199 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 199 L C 2.436 179.374 176.870 0.112 0.000 1.071 199 L CA 1.903 56.796 54.840 0.087 0.000 0.751 199 L CB -0.382 41.729 42.059 0.086 0.000 0.889 199 L HN 0.377 nan 8.230 nan 0.000 0.432 200 L N -0.766 120.543 121.223 0.144 0.000 2.072 200 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 200 L C -0.154 176.905 176.870 0.315 0.000 1.079 200 L CA 0.968 55.940 54.840 0.220 0.000 0.752 200 L CB -1.606 40.610 42.059 0.262 0.000 0.906 200 L HN 0.257 nan 8.230 nan 0.000 0.436 201 P HA -0.211 nan 4.420 nan 0.000 0.216 201 P C 1.326 178.742 177.300 0.194 0.000 1.153 201 P CA 1.235 64.458 63.100 0.205 0.000 0.858 201 P CB -0.002 31.763 31.700 0.110 0.000 0.789 202 R N 0.289 120.872 120.500 0.137 0.000 2.075 202 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 202 R C 2.091 178.447 176.300 0.094 0.000 1.126 202 R CA 1.847 58.008 56.100 0.101 0.000 0.963 202 R CB -1.567 28.776 30.300 0.072 0.000 0.858 202 R HN 0.042 nan 8.270 nan 0.000 0.435 203 A N -0.666 122.202 122.820 0.080 0.000 1.908 203 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 203 A C 2.137 179.696 177.584 -0.042 0.000 1.181 203 A CA 1.564 53.595 52.037 -0.011 0.000 0.627 203 A CB -1.138 17.821 19.000 -0.069 0.000 0.818 203 A HN 0.583 nan 8.150 nan 0.000 0.445 204 W N -0.258 121.060 121.300 0.031 0.000 2.388 204 W HA -0.059 4.601 4.660 -0.001 0.000 0.294 204 W C 2.353 178.882 176.519 0.017 0.000 1.212 204 W CA 1.296 58.655 57.345 0.024 0.000 1.271 204 W CB -0.036 29.438 29.460 0.023 0.000 1.126 204 W HN 0.552 nan 8.180 nan 0.000 0.535 205 E N 0.462 120.804 120.200 0.237 0.000 2.051 205 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 205 E C 2.015 178.670 176.600 0.092 0.000 0.991 205 E CA 1.459 57.945 56.400 0.144 0.000 0.799 205 E CB -0.413 29.350 29.700 0.104 0.000 0.748 205 E HN 0.252 nan 8.360 nan 0.000 0.449 206 L N 0.313 121.573 121.223 0.061 0.000 2.056 206 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 206 L C 2.694 179.568 176.870 0.007 0.000 1.078 206 L CA 0.961 55.815 54.840 0.024 0.000 0.749 206 L CB -0.433 41.630 42.059 0.006 0.000 0.901 206 L HN 0.223 nan 8.230 nan 0.000 0.433 207 A N -0.129 122.682 122.820 -0.016 0.000 1.902 207 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 207 A C 2.372 179.964 177.584 0.014 0.000 1.181 207 A CA 1.260 53.267 52.037 -0.049 0.000 0.623 207 A CB -0.392 18.499 19.000 -0.181 0.000 0.818 207 A HN 0.256 nan 8.150 nan 0.000 0.443 208 R N -0.682 119.868 120.500 0.082 0.000 2.081 208 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 208 R C 2.399 178.730 176.300 0.052 0.000 1.131 208 R CA 1.338 57.497 56.100 0.099 0.000 0.960 208 R CB -1.291 29.089 30.300 0.134 0.000 0.856 208 R HN 0.537 nan 8.270 nan 0.000 0.436 209 G N 1.371 110.196 108.800 0.041 0.000 2.446 209 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 209 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 209 G C 1.623 176.529 174.900 0.010 0.000 1.168 209 G CA 0.561 45.675 45.100 0.024 0.000 0.771 209 G HN 0.209 nan 8.290 nan 0.000 0.551 210 I N 1.374 121.946 120.570 0.003 0.000 2.179 210 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 210 I C 3.253 179.364 176.117 -0.010 0.000 1.088 210 I CA 0.987 62.282 61.300 -0.009 0.000 1.357 210 I CB -0.187 37.801 38.000 -0.020 0.000 1.051 210 I HN 0.240 nan 8.210 nan 0.000 0.409 211 A N 0.192 123.010 122.820 -0.004 0.000 2.070 211 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 211 A C 2.106 179.688 177.584 -0.003 0.000 1.159 211 A CA 1.520 53.554 52.037 -0.004 0.000 0.656 211 A CB -0.547 18.459 19.000 0.010 0.000 0.800 211 A HN 0.478 nan 8.150 nan 0.000 0.453 212 E N -0.312 119.889 120.200 0.003 0.000 2.285 212 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 212 E C 0.255 176.850 176.600 -0.008 0.000 0.997 212 E CA 0.178 56.578 56.400 0.001 0.000 0.845 212 E CB 0.058 29.762 29.700 0.007 0.000 0.782 212 E HN 0.323 nan 8.360 nan 0.000 0.491 213 K N 1.418 121.810 120.400 -0.012 0.000 2.336 213 K HA 0.082 4.401 4.320 -0.001 0.000 0.262 213 K C -2.412 174.170 176.600 -0.030 0.000 0.992 213 K CA -1.491 54.784 56.287 -0.019 0.000 0.927 213 K CB -0.179 32.308 32.500 -0.021 0.000 0.956 213 K HN -0.161 nan 8.250 nan 0.000 0.495 214 P HA -0.067 nan 4.420 nan 0.000 0.267 214 P C 0.596 177.852 177.300 -0.074 0.000 1.200 214 P CA -0.247 62.824 63.100 -0.047 0.000 0.772 214 P CB 0.461 32.134 31.700 -0.045 0.000 0.855 215 L N 4.249 125.423 121.223 -0.081 0.000 1.976 215 L HA -0.252 4.087 4.340 -0.001 0.000 0.223 215 L C 1.853 178.608 176.870 -0.192 0.000 1.081 215 L CA 2.111 56.885 54.840 -0.110 0.000 0.784 215 L CB -1.244 40.757 42.059 -0.097 0.000 0.896 215 L HN 0.375 nan 8.230 nan 0.000 0.438 216 L N -1.236 119.833 121.223 -0.256 0.000 2.217 216 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 216 L C 2.598 179.195 176.870 -0.455 0.000 1.107 216 L CA 0.765 55.285 54.840 -0.533 0.000 0.783 216 L CB -0.816 40.925 42.059 -0.529 0.000 0.919 216 L HN 0.445 nan 8.230 nan 0.000 0.442 217 A N 0.442 123.143 122.820 -0.198 0.000 1.877 217 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 217 A C 2.441 179.982 177.584 -0.072 0.000 1.186 217 A CA 1.738 53.723 52.037 -0.086 0.000 0.620 217 A CB -0.535 18.438 19.000 -0.045 0.000 0.822 217 A HN 0.324 nan 8.150 nan 0.000 0.443 218 R N -0.474 119.972 120.500 -0.089 0.000 2.073 218 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 218 R C 2.442 178.706 176.300 -0.060 0.000 1.134 218 R CA 1.650 57.713 56.100 -0.062 0.000 0.952 218 R CB -0.237 30.026 30.300 -0.062 0.000 0.850 218 R HN 0.531 nan 8.270 nan 0.000 0.433 219 R N -0.907 119.521 120.500 -0.121 0.000 2.066 219 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 219 R C 2.050 178.408 176.300 0.096 0.000 1.131 219 R CA 1.365 57.422 56.100 -0.071 0.000 0.955 219 R CB -0.328 29.870 30.300 -0.171 0.000 0.851 219 R HN 0.304 nan 8.270 nan 0.000 0.432 220 Y N 0.425 120.715 120.300 -0.017 0.000 2.516 220 Y HA 0.093 4.643 4.550 -0.001 0.000 0.291 220 Y C 2.270 178.158 175.900 -0.021 0.000 1.131 220 Y CA -0.139 57.950 58.100 -0.018 0.000 1.281 220 Y CB -0.818 37.633 38.460 -0.014 0.000 1.013 220 Y HN 0.095 nan 8.280 nan 0.000 0.554 221 A N 0.599 123.490 122.820 0.118 0.000 1.858 221 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 221 A C 2.387 179.992 177.584 0.034 0.000 1.190 221 A CA 1.943 54.012 52.037 0.054 0.000 0.617 221 A CB -0.562 18.451 19.000 0.021 0.000 0.827 221 A HN 0.322 nan 8.150 nan 0.000 0.443 222 R N 0.283 120.800 120.500 0.028 0.000 2.083 222 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 222 R C 2.138 178.442 176.300 0.007 0.000 1.137 222 R CA 2.367 58.471 56.100 0.006 0.000 0.951 222 R CB -0.491 29.807 30.300 -0.004 0.000 0.851 222 R HN 0.521 nan 8.270 nan 0.000 0.434 223 K N -0.095 120.326 120.400 0.035 0.000 2.057 223 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 223 K C 1.832 178.425 176.600 -0.011 0.000 1.049 223 K CA 1.781 58.076 56.287 0.014 0.000 0.931 223 K CB -0.099 32.423 32.500 0.037 0.000 0.714 223 K HN 0.260 nan 8.250 nan 0.000 0.440 224 V N -0.986 118.928 119.914 -0.000 0.000 2.970 224 V HA -0.065 4.055 4.120 -0.001 0.000 0.260 224 V C 1.664 177.750 176.094 -0.014 0.000 1.100 224 V CA 1.206 63.498 62.300 -0.014 0.000 1.122 224 V CB -0.397 31.423 31.823 -0.006 0.000 0.721 224 V HN 0.204 nan 8.190 nan 0.000 0.483 225 L N 1.190 122.406 121.223 -0.011 0.000 2.529 225 L HA 0.129 4.468 4.340 -0.001 0.000 0.223 225 L C 2.151 179.009 176.870 -0.019 0.000 1.113 225 L CA 1.132 55.963 54.840 -0.015 0.000 0.861 225 L CB -0.152 41.898 42.059 -0.015 0.000 1.012 225 L HN 0.584 nan 8.230 nan 0.000 0.461 226 T N -5.018 109.519 114.554 -0.029 0.000 3.129 226 T HA 0.150 4.500 4.350 -0.001 0.000 0.267 226 T C 1.696 176.364 174.700 -0.053 0.000 1.018 226 T CA -0.514 61.560 62.100 -0.044 0.000 0.903 226 T CB 0.147 68.980 68.868 -0.058 0.000 1.067 226 T HN 0.008 nan 8.240 nan 0.000 0.549 227 R N 1.332 121.808 120.500 -0.040 0.000 2.083 227 R HA -0.095 4.244 4.340 -0.001 0.000 0.237 227 R C 2.341 178.608 176.300 -0.056 0.000 1.137 227 R CA 1.802 57.875 56.100 -0.045 0.000 0.951 227 R CB -0.525 29.754 30.300 -0.034 0.000 0.851 227 R HN 0.465 nan 8.270 nan 0.000 0.434 228 Q N 0.674 120.449 119.800 -0.042 0.000 2.137 228 Q HA -0.054 4.285 4.340 -0.001 0.000 0.198 228 Q C 1.940 177.837 176.000 -0.171 0.000 0.960 228 Q CA 0.880 56.653 55.803 -0.051 0.000 0.847 228 Q CB -0.343 28.420 28.738 0.041 0.000 0.915 228 Q HN 0.154 nan 8.270 nan 0.000 0.448 229 L N 0.635 121.720 121.223 -0.230 0.000 2.012 229 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 229 L C 2.035 178.752 176.870 -0.255 0.000 1.073 229 L CA 1.932 56.530 54.840 -0.403 0.000 0.748 229 L CB -0.542 41.348 42.059 -0.282 0.000 0.891 229 L HN 0.170 nan 8.230 nan 0.000 0.431 230 R N -1.092 119.312 120.500 -0.160 0.000 2.105 230 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 230 R C 2.436 178.672 176.300 -0.108 0.000 1.135 230 R CA 1.594 57.622 56.100 -0.120 0.000 0.967 230 R CB -0.360 29.888 30.300 -0.087 0.000 0.861 230 R HN 0.358 nan 8.270 nan 0.000 0.442 231 R N 0.117 120.555 120.500 -0.104 0.000 2.070 231 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 231 R C 2.201 178.447 176.300 -0.091 0.000 1.137 231 R CA 1.590 57.641 56.100 -0.081 0.000 0.945 231 R CB -0.192 30.067 30.300 -0.069 0.000 0.845 231 R HN 0.072 nan 8.270 nan 0.000 0.430 232 V N 0.560 120.393 119.914 -0.136 0.000 2.453 232 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 232 V C 2.183 178.195 176.094 -0.137 0.000 1.048 232 V CA 1.351 63.569 62.300 -0.136 0.000 1.049 232 V CB -0.330 31.384 31.823 -0.183 0.000 0.672 232 V HN 0.303 nan 8.190 nan 0.000 0.457 233 M N 0.746 120.250 119.600 -0.161 0.000 2.086 233 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 233 M C 2.066 178.326 176.300 -0.066 0.000 1.067 233 M CA 2.120 57.343 55.300 -0.128 0.000 1.116 233 M CB -0.526 31.997 32.600 -0.129 0.000 1.348 233 M HN 0.349 nan 8.290 nan 0.000 0.407 234 E N -0.055 120.110 120.200 -0.058 0.000 2.058 234 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 234 E C 1.835 178.429 176.600 -0.010 0.000 0.997 234 E CA 2.120 58.502 56.400 -0.029 0.000 0.801 234 E CB -0.576 29.106 29.700 -0.031 0.000 0.746 234 E HN 0.520 nan 8.360 nan 0.000 0.450 235 A N 0.245 123.053 122.820 -0.020 0.000 1.908 235 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 235 A C 1.558 179.156 177.584 0.023 0.000 1.181 235 A CA 2.085 54.120 52.037 -0.003 0.000 0.627 235 A CB -0.311 18.680 19.000 -0.014 0.000 0.818 235 A HN 0.339 nan 8.150 nan 0.000 0.445 236 D N -2.049 118.366 120.400 0.025 0.000 2.489 236 D HA 0.098 4.738 4.640 -0.001 0.000 0.231 236 D C 1.563 178.002 176.300 0.231 0.000 1.114 236 D CA -0.057 54.003 54.000 0.100 0.000 0.842 236 D CB 0.019 40.856 40.800 0.063 0.000 1.133 236 D HN 0.276 nan 8.370 nan 0.000 0.506 237 L N 1.247 122.547 121.223 0.129 0.000 1.976 237 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 237 L C 1.998 179.000 176.870 0.219 0.000 1.071 237 L CA 1.901 56.855 54.840 0.188 0.000 0.746 237 L CB -0.812 41.296 42.059 0.082 0.000 0.890 237 L HN -0.179 nan 8.230 nan 0.000 0.432 238 S N -0.331 115.455 115.700 0.143 0.000 2.368 238 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 238 S C 1.945 176.624 174.600 0.131 0.000 1.030 238 S CA 1.499 59.777 58.200 0.129 0.000 0.999 238 S CB -0.639 62.620 63.200 0.099 0.000 0.844 238 S HN 0.539 nan 8.310 nan 0.000 0.459 239 L N 1.495 122.800 121.223 0.136 0.000 2.013 239 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 239 L C 2.353 179.310 176.870 0.146 0.000 1.073 239 L CA 1.830 56.765 54.840 0.158 0.000 0.753 239 L CB -0.951 41.178 42.059 0.116 0.000 0.890 239 L HN 0.410 nan 8.230 nan 0.000 0.432 240 G N -0.353 108.457 108.800 0.017 0.000 2.418 240 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 240 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 240 G C 1.549 176.397 174.900 -0.088 0.000 1.158 240 G CA 0.973 45.897 45.100 -0.293 0.000 0.771 240 G HN 0.397 nan 8.290 nan 0.000 0.545 241 L N 0.515 121.772 121.223 0.056 0.000 2.056 241 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 241 L C 3.364 180.251 176.870 0.028 0.000 1.078 241 L CA 0.968 55.873 54.840 0.108 0.000 0.749 241 L CB -0.259 41.926 42.059 0.210 0.000 0.901 241 L HN 0.305 nan 8.230 nan 0.000 0.433 242 A N -1.210 121.628 122.820 0.030 0.000 1.930 242 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 242 A C 2.118 179.596 177.584 -0.175 0.000 1.175 242 A CA 1.155 53.154 52.037 -0.065 0.000 0.627 242 A CB -0.714 18.252 19.000 -0.057 0.000 0.815 242 A HN 0.423 nan 8.150 nan 0.000 0.443 243 H N -0.922 118.061 119.070 -0.144 0.000 2.389 243 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 243 H C 2.124 177.309 175.328 -0.238 0.000 1.081 243 H CA 1.618 57.566 56.048 -0.167 0.000 1.345 243 H CB 0.007 29.684 29.762 -0.141 0.000 1.393 243 H HN 0.765 nan 8.280 nan 0.000 0.520 244 E N 0.945 121.049 120.200 -0.160 0.000 2.051 244 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 244 E C 2.414 178.604 176.600 -0.684 0.000 0.991 244 E CA 0.959 57.187 56.400 -0.287 0.000 0.799 244 E CB 0.047 29.641 29.700 -0.176 0.000 0.748 244 E HN 0.375 nan 8.360 nan 0.000 0.449 245 A N 1.106 123.352 122.820 -0.956 0.000 1.877 245 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 245 A C 2.240 179.293 177.584 -0.885 0.000 1.186 245 A CA 1.290 52.375 52.037 -1.587 0.000 0.620 245 A CB -0.792 17.674 19.000 -0.889 0.000 0.822 245 A HN 0.332 nan 8.150 nan 0.000 0.443 246 L N -0.801 120.131 121.223 -0.484 0.000 2.012 246 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 246 L C 3.118 179.843 176.870 -0.242 0.000 1.073 246 L CA 1.282 55.942 54.840 -0.301 0.000 0.748 246 L CB -0.488 41.429 42.059 -0.237 0.000 0.891 246 L HN 0.463 nan 8.230 nan 0.000 0.431 247 A N -0.422 122.261 122.820 -0.228 0.000 1.930 247 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 247 A C 2.479 179.980 177.584 -0.139 0.000 1.175 247 A CA 1.598 53.551 52.037 -0.141 0.000 0.627 247 A CB -0.661 18.284 19.000 -0.091 0.000 0.815 247 A HN 0.421 nan 8.150 nan 0.000 0.443 248 A N -0.165 122.525 122.820 -0.217 0.000 1.898 248 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 248 A C 2.108 179.683 177.584 -0.015 0.000 1.181 248 A CA 1.441 53.433 52.037 -0.075 0.000 0.620 248 A CB -0.542 18.471 19.000 0.022 0.000 0.819 248 A HN 0.480 nan 8.150 nan 0.000 0.442 249 I N -0.357 120.151 120.570 -0.104 0.000 2.202 249 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 249 I C 2.219 178.323 176.117 -0.022 0.000 1.091 249 I CA 1.853 63.142 61.300 -0.019 0.000 1.368 249 I CB -0.345 37.617 38.000 -0.064 0.000 1.058 249 I HN 0.404 nan 8.210 nan 0.000 0.410 250 D N 0.943 121.314 120.400 -0.048 0.000 2.221 250 D HA -0.187 4.453 4.640 -0.001 0.000 0.204 250 D C 2.154 178.439 176.300 -0.025 0.000 0.982 250 D CA 1.046 55.024 54.000 -0.037 0.000 0.857 250 D CB -0.044 40.726 40.800 -0.050 0.000 0.934 250 D HN 0.277 nan 8.370 nan 0.000 0.475 251 L N -0.604 120.606 121.223 -0.023 0.000 2.265 251 L HA 0.106 4.446 4.340 -0.001 0.000 0.215 251 L C 1.622 178.487 176.870 -0.009 0.000 1.117 251 L CA 0.604 55.433 54.840 -0.019 0.000 0.782 251 L CB -0.534 41.514 42.059 -0.018 0.000 0.914 251 L HN 0.082 nan 8.230 nan 0.000 0.441 252 G N 0.000 108.803 108.800 0.005 0.000 5.446 252 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 252 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 252 G CA 0.000 45.105 45.100 0.008 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925