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 3lm1_1_O DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.983 174.900 0.138 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 V N 1.734 121.750 119.914 0.170 0.000 2.385 2 V HA 0.487 4.607 4.120 0.000 0.000 0.269 2 V C 1.093 177.289 176.094 0.169 0.000 1.043 2 V CA 0.034 62.465 62.300 0.218 0.000 0.906 2 V CB 0.735 32.735 31.823 0.296 0.000 0.995 2 V HN 1.083 nan 8.190 nan 0.000 0.467 3 T N 3.334 117.974 114.554 0.144 0.000 2.898 3 T HA 0.592 4.942 4.350 0.000 0.000 0.301 3 T C -0.598 174.214 174.700 0.187 0.000 1.049 3 T CA -0.265 61.896 62.100 0.101 0.000 1.095 3 T CB 0.685 69.607 68.868 0.089 0.000 0.976 3 T HN 0.640 nan 8.240 nan 0.000 0.539 4 F N -1.092 118.839 119.950 -0.030 0.000 2.645 4 F HA 0.792 5.319 4.527 0.000 0.000 0.310 4 F C -1.509 174.290 175.800 -0.001 0.000 1.102 4 F CA -1.345 56.617 58.000 -0.064 0.000 0.952 4 F CB 1.936 40.683 39.000 -0.421 0.000 1.326 4 F HN 0.556 nan 8.300 nan 0.000 0.456 5 D N 1.677 122.163 120.400 0.144 0.000 2.354 5 D HA 0.189 4.829 4.640 0.000 0.000 0.230 5 D C -0.494 175.973 176.300 0.278 0.000 1.361 5 D CA -0.203 53.874 54.000 0.128 0.000 0.992 5 D CB 1.160 42.025 40.800 0.109 0.000 1.409 5 D HN 0.604 nan 8.370 nan 0.000 0.573 6 D N 1.992 122.628 120.400 0.393 0.000 2.219 6 D HA 0.170 4.810 4.640 0.000 0.000 0.205 6 D C 1.409 177.773 176.300 0.106 0.000 0.970 6 D CA 1.615 55.859 54.000 0.408 0.000 0.851 6 D CB 0.047 41.225 40.800 0.630 0.000 0.943 6 D HN 0.773 nan 8.370 nan 0.000 0.488 7 G N -0.017 108.651 108.800 -0.220 0.000 2.660 7 G HA2 0.107 4.067 3.960 0.000 0.000 0.215 7 G HA3 0.107 4.067 3.960 0.000 0.000 0.215 7 G C -0.492 173.703 174.900 -1.173 0.000 1.345 7 G CA -0.312 44.394 45.100 -0.656 0.000 0.877 7 G HN 0.550 nan 8.290 nan 0.000 0.549 8 A N -0.808 121.357 122.820 -1.091 0.000 2.325 8 A HA 0.969 5.289 4.320 0.000 0.000 0.333 8 A C -0.618 176.330 177.584 -1.059 0.000 1.155 8 A CA -0.210 51.311 52.037 -0.860 0.000 0.814 8 A CB 1.142 19.894 19.000 -0.413 0.000 1.206 8 A HN 1.399 nan 8.150 nan 0.000 0.482 9 Y N -0.825 119.209 120.300 -0.444 0.000 3.068 9 Y HA 0.496 5.046 4.550 0.000 0.000 0.302 9 Y C 1.558 177.370 175.900 -0.146 0.000 1.610 9 Y CA 0.138 58.033 58.100 -0.341 0.000 1.078 9 Y CB 0.935 39.132 38.460 -0.438 0.000 1.418 9 Y HN 0.583 nan 8.280 nan 0.000 0.525 10 T N -1.979 112.646 114.554 0.119 0.000 3.092 10 T HA 0.645 4.995 4.350 0.000 0.000 0.258 10 T C 0.290 175.108 174.700 0.196 0.000 1.031 10 T CA 0.245 62.417 62.100 0.120 0.000 0.925 10 T CB -0.311 68.626 68.868 0.115 0.000 1.036 10 T HN 1.097 nan 8.240 nan 0.000 0.544 11 G N 0.695 109.616 108.800 0.202 0.000 2.341 11 G HA2 0.426 4.386 3.960 0.000 0.000 0.293 11 G HA3 0.426 4.386 3.960 0.000 0.000 0.293 11 G C -2.175 172.835 174.900 0.183 0.000 1.298 11 G CA -1.103 44.154 45.100 0.261 0.000 0.868 11 G HN 0.323 nan 8.290 nan 0.000 0.540 12 I N 0.240 120.918 120.570 0.181 0.000 2.436 12 I HA 0.468 4.638 4.170 0.000 0.000 0.289 12 I C 0.990 177.089 176.117 -0.029 0.000 1.010 12 I CA -0.786 60.559 61.300 0.074 0.000 1.098 12 I CB 2.438 40.541 38.000 0.171 0.000 1.266 12 I HN 0.629 nan 8.210 nan 0.000 0.434 13 R N 2.537 122.930 120.500 -0.178 0.000 2.221 13 R HA 0.266 4.606 4.340 0.000 0.000 0.195 13 R C 0.157 176.391 176.300 -0.110 0.000 0.956 13 R CA 0.333 56.354 56.100 -0.133 0.000 1.064 13 R CB 0.809 30.981 30.300 -0.214 0.000 1.049 13 R HN 0.597 nan 8.270 nan 0.000 0.534 14 E N 0.290 120.374 120.200 -0.193 0.000 2.375 14 E HA 0.343 4.693 4.350 0.000 0.000 0.280 14 E C -1.605 174.810 176.600 -0.310 0.000 0.972 14 E CA -0.501 55.763 56.400 -0.227 0.000 0.782 14 E CB 1.865 31.446 29.700 -0.198 0.000 1.229 14 E HN -0.048 nan 8.360 nan 0.000 0.439 15 I N 3.283 123.649 120.570 -0.340 0.000 2.478 15 I HA 0.381 4.551 4.170 0.000 0.000 0.287 15 I C -0.958 174.983 176.117 -0.293 0.000 1.042 15 I CA -0.944 60.129 61.300 -0.378 0.000 1.067 15 I CB 1.709 39.386 38.000 -0.538 0.000 1.233 15 I HN 0.304 nan 8.210 nan 0.000 0.431 16 N N 7.603 126.155 118.700 -0.247 0.000 2.372 16 N HA 0.658 5.398 4.740 0.000 0.000 0.285 16 N C -1.110 174.323 175.510 -0.128 0.000 1.008 16 N CA -0.308 52.596 53.050 -0.244 0.000 0.880 16 N CB 2.419 40.765 38.487 -0.236 0.000 1.239 16 N HN 0.490 nan 8.380 nan 0.000 0.484 17 F N -1.308 118.493 119.950 -0.247 0.000 2.686 17 F HA 0.588 5.115 4.527 0.000 0.000 0.311 17 F C -0.607 175.105 175.800 -0.146 0.000 1.128 17 F CA -1.075 56.798 58.000 -0.212 0.000 0.946 17 F CB 1.287 40.172 39.000 -0.190 0.000 1.336 17 F HN 0.134 nan 8.300 nan 0.000 0.457 18 E N 0.873 121.081 120.200 0.014 0.000 2.227 18 E HA 0.556 4.906 4.350 0.000 0.000 0.268 18 E C -1.779 174.939 176.600 0.196 0.000 0.990 18 E CA -0.948 55.392 56.400 -0.100 0.000 0.856 18 E CB 2.415 31.858 29.700 -0.429 0.000 1.159 18 E HN 0.694 nan 8.360 nan 0.000 0.401 19 Y N -0.958 119.465 120.300 0.205 0.000 2.609 19 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 19 Y C -1.499 174.692 175.900 0.486 0.000 1.129 19 Y CA -1.278 57.048 58.100 0.377 0.000 1.040 19 Y CB 1.471 40.156 38.460 0.375 0.000 1.310 19 Y HN 0.343 nan 8.280 nan 0.000 0.460 20 N N 1.050 120.105 118.700 0.593 0.000 2.519 20 N HA 0.182 4.922 4.740 0.000 0.000 0.286 20 N C -0.614 175.089 175.510 0.321 0.000 1.079 20 N CA -0.291 52.969 53.050 0.349 0.000 0.878 20 N CB 2.149 40.799 38.487 0.272 0.000 1.375 20 N HN 0.791 nan 8.380 nan 0.000 0.514 21 S N 2.179 118.056 115.700 0.295 0.000 2.559 21 S HA -0.091 4.379 4.470 0.000 0.000 0.250 21 S C 0.887 175.559 174.600 0.121 0.000 0.977 21 S CA 1.028 59.360 58.200 0.220 0.000 0.958 21 S CB 0.103 63.415 63.200 0.187 0.000 0.751 21 S HN 0.673 nan 8.310 nan 0.000 0.534 22 E N -0.870 119.391 120.200 0.102 0.000 2.500 22 E HA 0.027 4.377 4.350 0.000 0.000 0.217 22 E C 1.664 178.273 176.600 0.014 0.000 0.848 22 E CA 0.769 57.198 56.400 0.049 0.000 1.217 22 E CB 0.588 30.312 29.700 0.041 0.000 1.217 22 E HN 0.587 nan 8.360 nan 0.000 0.573 23 T N -1.078 113.491 114.554 0.026 0.000 3.166 23 T HA 0.709 5.059 4.350 0.000 0.000 0.182 23 T C 0.636 175.239 174.700 -0.161 0.000 0.810 23 T CA 0.210 62.231 62.100 -0.131 0.000 1.441 23 T CB 0.360 69.156 68.868 -0.119 0.000 2.201 23 T HN 0.077 nan 8.240 nan 0.000 0.414 24 A N -0.269 122.498 122.820 -0.089 0.000 2.524 24 A HA 0.646 4.966 4.320 0.000 0.000 0.303 24 A C -1.336 176.479 177.584 0.384 0.000 1.195 24 A CA -0.900 51.172 52.037 0.058 0.000 0.651 24 A CB 0.190 19.100 19.000 -0.151 0.000 1.323 24 A HN 0.505 nan 8.150 nan 0.000 0.479 25 I N 1.440 122.206 120.570 0.328 0.000 2.634 25 I HA 0.333 4.503 4.170 0.000 0.000 0.284 25 I C 1.244 177.485 176.117 0.207 0.000 1.124 25 I CA 1.045 62.526 61.300 0.302 0.000 1.417 25 I CB 0.189 38.289 38.000 0.167 0.000 1.396 25 I HN 0.858 nan 8.210 nan 0.000 0.571 26 G N 4.354 113.036 108.800 -0.197 0.000 3.434 26 G HA2 0.488 4.448 3.960 0.000 0.000 0.192 26 G HA3 0.488 4.448 3.960 0.000 0.000 0.192 26 G C 0.338 174.991 174.900 -0.413 0.000 1.704 26 G CA -0.021 44.627 45.100 -0.754 0.000 0.936 26 G HN 0.745 nan 8.290 nan 0.000 0.623 27 G N -1.080 107.434 108.800 -0.477 0.000 2.606 27 G HA2 0.480 4.440 3.960 0.000 0.000 0.252 27 G HA3 0.480 4.440 3.960 0.000 0.000 0.252 27 G C -1.207 173.588 174.900 -0.175 0.000 1.206 27 G CA -0.010 44.930 45.100 -0.266 0.000 0.861 27 G HN 0.853 nan 8.290 nan 0.000 0.561 28 L N -0.213 120.898 121.223 -0.186 0.000 2.493 28 L HA 0.822 5.162 4.340 0.000 0.000 0.265 28 L C -0.602 176.141 176.870 -0.211 0.000 0.954 28 L CA -0.931 53.805 54.840 -0.173 0.000 0.844 28 L CB 2.355 44.277 42.059 -0.228 0.000 1.302 28 L HN 0.655 nan 8.230 nan 0.000 0.405 29 R N 3.704 124.073 120.500 -0.219 0.000 2.514 29 R HA 0.828 5.168 4.340 0.000 0.000 0.296 29 R C -2.212 173.921 176.300 -0.277 0.000 1.012 29 R CA -0.461 55.485 56.100 -0.257 0.000 0.897 29 R CB 1.983 32.131 30.300 -0.252 0.000 1.184 29 R HN 0.456 nan 8.270 nan 0.000 0.440 30 V N 3.470 123.205 119.914 -0.298 0.000 2.555 30 V HA 0.513 4.633 4.120 0.000 0.000 0.302 30 V C -0.386 175.388 176.094 -0.533 0.000 1.038 30 V CA -0.703 61.306 62.300 -0.483 0.000 0.887 30 V CB 2.217 33.625 31.823 -0.692 0.000 0.991 30 V HN 0.862 nan 8.190 nan 0.000 0.434 31 T N 4.824 119.084 114.554 -0.489 0.000 2.770 31 T HA 0.563 4.913 4.350 0.000 0.000 0.297 31 T C -0.672 173.781 174.700 -0.412 0.000 0.997 31 T CA -0.019 61.872 62.100 -0.349 0.000 0.949 31 T CB 0.034 68.762 68.868 -0.234 0.000 0.941 31 T HN 0.407 nan 8.240 nan 0.000 0.457 32 Y N 1.463 121.644 120.300 -0.199 0.000 2.458 32 Y HA 0.464 5.014 4.550 0.000 0.000 0.322 32 Y C 0.729 176.488 175.900 -0.234 0.000 1.259 32 Y CA -1.244 56.695 58.100 -0.268 0.000 1.302 32 Y CB 0.782 38.872 38.460 -0.618 0.000 1.314 32 Y HN 0.526 nan 8.280 nan 0.000 0.509 33 D N 0.619 120.958 120.400 -0.102 0.000 2.217 33 D HA 0.407 5.047 4.640 0.000 0.000 0.243 33 D C -1.774 174.527 176.300 0.002 0.000 1.054 33 D CA -0.454 53.397 54.000 -0.247 0.000 0.838 33 D CB 1.022 41.326 40.800 -0.826 0.000 1.162 33 D HN 0.340 nan 8.370 nan 0.000 0.472 34 L N 4.038 125.303 121.223 0.069 0.000 2.366 34 L HA 0.451 4.791 4.340 0.000 0.000 0.266 34 L C -0.690 176.233 176.870 0.090 0.000 1.010 34 L CA -0.287 54.617 54.840 0.106 0.000 0.879 34 L CB 0.026 42.175 42.059 0.150 0.000 1.228 34 L HN 0.706 nan 8.230 nan 0.000 0.439 35 N N 3.998 122.749 118.700 0.085 0.000 2.725 35 N HA -0.189 4.551 4.740 0.000 0.000 0.251 35 N C 0.939 176.515 175.510 0.111 0.000 1.031 35 N CA 0.881 53.985 53.050 0.091 0.000 0.720 35 N CB -1.056 37.468 38.487 0.062 0.000 0.930 35 N HN 1.188 nan 8.380 nan 0.000 0.543 36 G N -2.488 106.403 108.800 0.152 0.000 2.195 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 36 G C -0.079 174.896 174.900 0.126 0.000 0.984 36 G CA 0.557 45.763 45.100 0.177 0.000 0.633 36 G HN 0.279 nan 8.290 nan 0.000 0.525 37 M N 0.321 119.972 119.600 0.085 0.000 2.535 37 M HA 0.500 4.980 4.480 0.000 0.000 0.314 37 M C -2.728 173.598 176.300 0.044 0.000 1.153 37 M CA -3.060 52.279 55.300 0.065 0.000 0.924 37 M CB 1.296 33.941 32.600 0.076 0.000 1.710 37 M HN -0.177 nan 8.290 nan 0.000 0.451 38 P HA 0.165 nan 4.420 nan 0.000 0.269 38 P C -1.186 176.160 177.300 0.078 0.000 1.209 38 P CA 0.116 63.212 63.100 -0.007 0.000 0.776 38 P CB 0.279 31.955 31.700 -0.041 0.000 0.876 39 F N 3.258 123.162 119.950 -0.078 0.000 2.828 39 F HA 0.286 4.813 4.527 0.000 0.000 0.355 39 F C -1.120 174.627 175.800 -0.088 0.000 1.200 39 F CA -0.896 57.078 58.000 -0.045 0.000 1.062 39 F CB 0.864 39.870 39.000 0.010 0.000 1.351 39 F HN -0.090 nan 8.300 nan 0.000 0.504 40 V N 6.529 126.271 119.914 -0.287 0.000 2.415 40 V HA 0.491 4.611 4.120 0.000 0.000 0.267 40 V C 0.893 176.873 176.094 -0.190 0.000 1.042 40 V CA 0.136 62.306 62.300 -0.217 0.000 1.000 40 V CB 0.079 31.762 31.823 -0.234 0.000 1.015 40 V HN 0.871 nan 8.190 nan 0.000 0.478 41 A N 4.430 127.274 122.820 0.041 0.000 2.267 41 A HA 0.392 4.712 4.320 0.000 0.000 0.271 41 A C 0.497 178.070 177.584 -0.017 0.000 1.131 41 A CA -0.444 51.719 52.037 0.211 0.000 0.818 41 A CB 0.213 19.462 19.000 0.414 0.000 1.118 41 A HN 0.869 nan 8.150 nan 0.000 0.501 42 E N -0.081 120.116 120.200 -0.005 0.000 2.413 42 E HA 0.014 4.364 4.350 0.000 0.000 0.263 42 E C -0.899 175.341 176.600 -0.600 0.000 1.015 42 E CA -0.263 56.005 56.400 -0.219 0.000 0.916 42 E CB 0.428 30.075 29.700 -0.089 0.000 0.947 42 E HN 0.498 nan 8.360 nan 0.000 0.440 43 D N 2.893 123.012 120.400 -0.468 0.000 2.325 43 D HA 0.038 4.678 4.640 0.000 0.000 0.251 43 D C -0.983 174.987 176.300 -0.550 0.000 1.196 43 D CA -0.169 53.547 54.000 -0.473 0.000 0.866 43 D CB 0.298 40.940 40.800 -0.264 0.000 1.101 43 D HN 0.388 nan 8.370 nan 0.000 0.476 44 H N 4.112 123.019 119.070 -0.271 0.000 2.787 44 H HA 0.231 4.787 4.556 0.000 0.000 0.275 44 H C 0.218 175.398 175.328 -0.247 0.000 1.183 44 H CA -0.262 55.591 56.048 -0.326 0.000 1.290 44 H CB 0.371 29.688 29.762 -0.741 0.000 1.438 44 H HN 0.199 nan 8.280 nan 0.000 0.487 45 K N 1.312 121.668 120.400 -0.074 0.000 2.118 45 K HA 0.210 4.530 4.320 0.000 0.000 0.264 45 K C 0.714 177.296 176.600 -0.029 0.000 1.000 45 K CA -0.445 55.802 56.287 -0.065 0.000 0.929 45 K CB 1.451 33.930 32.500 -0.036 0.000 1.021 45 K HN 0.380 nan 8.250 nan 0.000 0.463 46 S N 1.305 116.957 115.700 -0.079 0.000 2.617 46 S HA 0.172 4.642 4.470 0.000 0.000 0.269 46 S C 0.911 175.559 174.600 0.081 0.000 1.292 46 S CA -0.578 57.562 58.200 -0.100 0.000 1.010 46 S CB 0.256 63.377 63.200 -0.132 0.000 0.944 46 S HN 0.553 nan 8.310 nan 0.000 0.536 47 F N 1.583 121.368 119.950 -0.274 0.000 2.502 47 F HA 0.139 4.666 4.527 0.000 0.000 0.298 47 F C 1.034 176.571 175.800 -0.439 0.000 1.111 47 F CA -0.171 57.607 58.000 -0.370 0.000 1.445 47 F CB -0.033 38.650 39.000 -0.530 0.000 1.081 47 F HN 0.535 nan 8.300 nan 0.000 0.558 48 I N -2.797 117.646 120.570 -0.211 0.000 3.294 48 I HA 0.609 4.779 4.170 0.000 0.000 0.311 48 I C -0.026 176.091 176.117 0.001 0.000 1.111 48 I CA -0.771 60.404 61.300 -0.209 0.000 0.976 48 I CB 1.892 39.655 38.000 -0.395 0.000 1.260 48 I HN -0.252 nan 8.210 nan 0.000 0.474 49 T N -2.621 111.879 114.554 -0.090 0.000 2.762 49 T HA 0.724 5.074 4.350 0.000 0.000 0.272 49 T C 0.648 175.185 174.700 -0.272 0.000 0.982 49 T CA -0.370 61.704 62.100 -0.043 0.000 1.013 49 T CB 0.965 69.812 68.868 -0.034 0.000 1.309 49 T HN 1.944 nan 8.240 nan 0.000 0.572 50 G N -0.209 108.480 108.800 -0.184 0.000 2.134 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 50 G C -0.237 174.481 174.900 -0.303 0.000 0.993 50 G CA -0.245 44.710 45.100 -0.241 0.000 0.669 50 G HN 0.614 nan 8.290 nan 0.000 0.519 51 F N 0.173 120.087 119.950 -0.060 0.000 2.364 51 F HA 0.690 5.217 4.527 0.000 0.000 0.316 51 F C 1.128 176.797 175.800 -0.219 0.000 1.133 51 F CA -0.480 57.456 58.000 -0.107 0.000 1.051 51 F CB 0.869 39.825 39.000 -0.074 0.000 1.342 51 F HN -0.185 nan 8.300 nan 0.000 0.507 52 K N 1.562 121.850 120.400 -0.187 0.000 2.527 52 K HA 0.348 4.668 4.320 0.000 0.000 0.240 52 K C -2.699 173.621 176.600 -0.466 0.000 0.989 52 K CA -1.786 54.245 56.287 -0.427 0.000 0.985 52 K CB 1.371 33.418 32.500 -0.755 0.000 1.221 52 K HN 0.105 nan 8.250 nan 0.000 0.458 53 P HA -0.020 nan 4.420 nan 0.000 0.268 53 P C -0.970 176.168 177.300 -0.270 0.000 1.205 53 P CA -0.346 62.604 63.100 -0.250 0.000 0.771 53 P CB 0.858 32.450 31.700 -0.181 0.000 0.858 54 V N 3.998 123.643 119.914 -0.448 0.000 2.588 54 V HA 0.403 4.523 4.120 0.000 0.000 0.304 54 V C -1.043 174.723 176.094 -0.546 0.000 1.042 54 V CA -0.702 61.281 62.300 -0.529 0.000 0.877 54 V CB 1.564 32.801 31.823 -0.976 0.000 0.996 54 V HN 0.352 nan 8.190 nan 0.000 0.425 55 K N 7.629 127.818 120.400 -0.352 0.000 2.449 55 K HA 0.557 4.877 4.320 0.000 0.000 0.257 55 K C -0.969 175.458 176.600 -0.288 0.000 0.989 55 K CA -0.381 55.727 56.287 -0.299 0.000 0.916 55 K CB 1.779 34.156 32.500 -0.205 0.000 1.136 55 K HN 0.622 nan 8.250 nan 0.000 0.439 56 I N 2.423 122.771 120.570 -0.371 0.000 2.301 56 I HA 0.087 4.257 4.170 0.000 0.000 0.292 56 I C -0.147 175.752 176.117 -0.364 0.000 1.046 56 I CA -0.234 60.772 61.300 -0.489 0.000 1.282 56 I CB 1.225 38.821 38.000 -0.673 0.000 1.409 56 I HN 0.416 nan 8.210 nan 0.000 0.484 57 S N 7.717 123.265 115.700 -0.253 0.000 2.461 57 S HA 0.494 4.964 4.470 0.000 0.000 0.322 57 S C -0.069 174.488 174.600 -0.071 0.000 1.063 57 S CA -0.637 57.481 58.200 -0.136 0.000 1.120 57 S CB 0.553 63.709 63.200 -0.072 0.000 0.968 57 S HN 0.370 nan 8.310 nan 0.000 0.467 58 L N 2.575 123.771 121.223 -0.045 0.000 2.371 58 L HA 0.329 4.669 4.340 0.000 0.000 0.272 58 L C 1.123 178.067 176.870 0.124 0.000 1.124 58 L CA -0.354 54.524 54.840 0.064 0.000 0.816 58 L CB 0.541 42.662 42.059 0.102 0.000 1.129 58 L HN 0.613 nan 8.230 nan 0.000 0.448 59 E N 3.201 123.484 120.200 0.137 0.000 1.972 59 E HA 0.024 4.374 4.350 0.000 0.000 0.292 59 E C -0.397 176.307 176.600 0.173 0.000 1.193 59 E CA -0.585 55.893 56.400 0.131 0.000 1.228 59 E CB 0.052 29.806 29.700 0.091 0.000 1.167 59 E HN 0.335 nan 8.360 nan 0.000 0.479 60 F N 4.337 124.327 119.950 0.067 0.000 2.635 60 F HA -0.063 4.465 4.527 0.000 0.000 0.379 60 F C -1.574 174.279 175.800 0.088 0.000 1.094 60 F CA -0.057 57.996 58.000 0.089 0.000 1.300 60 F CB 0.338 39.382 39.000 0.073 0.000 1.035 60 F HN 0.573 nan 8.300 nan 0.000 0.581 61 P HA -0.309 nan 4.420 nan 0.000 0.206 61 P C 1.286 178.487 177.300 -0.164 0.000 0.459 61 P CA 2.619 65.318 63.100 -0.668 0.000 0.991 61 P CB -1.280 30.154 31.700 -0.445 0.000 0.446 62 S N -0.713 114.958 115.700 -0.049 0.000 2.382 62 S HA -0.131 4.339 4.470 0.000 0.000 0.228 62 S C 0.780 175.436 174.600 0.094 0.000 1.027 62 S CA 1.368 59.598 58.200 0.051 0.000 0.991 62 S CB -0.300 62.914 63.200 0.023 0.000 0.823 62 S HN 0.458 nan 8.310 nan 0.000 0.469 63 E N 0.293 120.542 120.200 0.081 0.000 2.166 63 E HA 0.535 4.885 4.350 0.000 0.000 0.275 63 E C -1.438 175.254 176.600 0.152 0.000 0.941 63 E CA -1.066 55.343 56.400 0.016 0.000 0.784 63 E CB 1.067 30.802 29.700 0.060 0.000 1.115 63 E HN 0.567 nan 8.360 nan 0.000 0.399 64 Y N 1.039 121.425 120.300 0.142 0.000 2.609 64 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 64 Y C -0.933 175.082 175.900 0.192 0.000 1.129 64 Y CA -1.321 56.885 58.100 0.177 0.000 1.040 64 Y CB 0.373 38.925 38.460 0.153 0.000 1.310 64 Y HN 0.292 nan 8.280 nan 0.000 0.460 65 I N 2.825 123.613 120.570 0.363 0.000 2.556 65 I HA 0.154 4.324 4.170 0.000 0.000 0.284 65 I C 1.013 177.337 176.117 0.345 0.000 1.114 65 I CA -0.260 61.241 61.300 0.334 0.000 1.418 65 I CB 1.250 39.496 38.000 0.410 0.000 1.394 65 I HN 0.783 nan 8.210 nan 0.000 0.552 66 V N 1.550 121.613 119.914 0.248 0.000 3.605 66 V HA 0.382 4.502 4.120 0.000 0.000 0.284 66 V C 0.275 176.477 176.094 0.180 0.000 1.386 66 V CA 0.201 62.635 62.300 0.224 0.000 1.053 66 V CB -0.136 31.782 31.823 0.157 0.000 0.857 66 V HN 0.876 nan 8.190 nan 0.000 0.436 67 E N -0.240 120.075 120.200 0.192 0.000 2.422 67 E HA 0.570 4.920 4.350 0.000 0.000 0.289 67 E C -2.176 174.515 176.600 0.152 0.000 0.985 67 E CA -0.495 55.994 56.400 0.149 0.000 0.812 67 E CB 2.794 32.545 29.700 0.085 0.000 1.226 67 E HN 0.044 nan 8.360 nan 0.000 0.419 68 V N 3.127 123.118 119.914 0.129 0.000 2.540 68 V HA 0.708 4.828 4.120 0.000 0.000 0.302 68 V C -0.412 175.676 176.094 -0.009 0.000 1.035 68 V CA -0.253 62.067 62.300 0.033 0.000 0.873 68 V CB 1.481 33.448 31.823 0.239 0.000 0.992 68 V HN 0.774 nan 8.190 nan 0.000 0.428 69 S N 2.598 118.150 115.700 -0.247 0.000 2.656 69 S HA 1.033 5.503 4.470 0.000 0.000 0.273 69 S C -0.356 173.716 174.600 -0.881 0.000 1.168 69 S CA -0.136 57.716 58.200 -0.579 0.000 0.817 69 S CB 2.260 65.227 63.200 -0.387 0.000 1.146 69 S HN 1.641 nan 8.310 nan 0.000 0.475 70 G N -0.505 107.433 108.800 -1.437 0.000 2.325 70 G HA2 0.474 4.434 3.960 0.000 0.000 0.295 70 G HA3 0.474 4.434 3.960 0.000 0.000 0.295 70 G C -2.623 171.877 174.900 -0.667 0.000 1.274 70 G CA -0.701 43.927 45.100 -0.787 0.000 0.857 70 G HN 0.665 nan 8.290 nan 0.000 0.499 71 Y N -1.013 119.267 120.300 -0.034 0.000 2.446 71 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 71 Y C 0.154 176.222 175.900 0.280 0.000 0.984 71 Y CA -0.711 57.463 58.100 0.123 0.000 1.058 71 Y CB 2.661 41.147 38.460 0.044 0.000 1.220 71 Y HN 0.350 nan 8.280 nan 0.000 0.455 72 V N 2.766 122.909 119.914 0.383 0.000 2.459 72 V HA 0.916 5.036 4.120 0.000 0.000 0.295 72 V C 0.094 176.310 176.094 0.204 0.000 1.029 72 V CA -0.294 62.171 62.300 0.274 0.000 0.874 72 V CB 1.234 33.177 31.823 0.200 0.000 0.985 72 V HN 0.939 nan 8.190 nan 0.000 0.438 73 G N 3.823 112.714 108.800 0.152 0.000 2.663 73 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 73 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 73 G C -1.575 173.361 174.900 0.061 0.000 1.372 73 G CA -0.837 44.322 45.100 0.098 0.000 0.781 73 G HN 0.492 nan 8.290 nan 0.000 0.491 74 K N -0.380 120.038 120.400 0.031 0.000 2.130 74 K HA 0.655 4.975 4.320 0.000 0.000 0.268 74 K C -1.127 175.448 176.600 -0.042 0.000 0.983 74 K CA -0.575 55.722 56.287 0.017 0.000 0.893 74 K CB 2.242 34.751 32.500 0.016 0.000 1.066 74 K HN 0.184 nan 8.250 nan 0.000 0.450 75 V N 3.424 123.299 119.914 -0.065 0.000 2.567 75 V HA 0.099 4.219 4.120 0.000 0.000 0.298 75 V C -0.270 175.813 176.094 -0.018 0.000 1.047 75 V CA -0.696 61.478 62.300 -0.210 0.000 0.880 75 V CB 1.446 32.852 31.823 -0.694 0.000 1.009 75 V HN 0.906 nan 8.190 nan 0.000 0.429 76 E N 3.384 123.612 120.200 0.048 0.000 2.586 76 E HA -0.293 4.057 4.350 0.000 0.000 0.259 76 E C 1.242 177.944 176.600 0.171 0.000 1.107 76 E CA 1.100 57.608 56.400 0.180 0.000 0.754 76 E CB -1.424 28.501 29.700 0.374 0.000 1.335 76 E HN 1.728 nan 8.360 nan 0.000 0.411 77 G N -1.134 107.696 108.800 0.049 0.000 2.199 77 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 77 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 77 G C -0.064 174.732 174.900 -0.173 0.000 0.982 77 G CA 0.507 45.552 45.100 -0.092 0.000 0.632 77 G HN 0.262 nan 8.290 nan 0.000 0.529 78 Y N 1.293 121.632 120.300 0.065 0.000 2.342 78 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 78 Y C 0.942 176.888 175.900 0.077 0.000 1.067 78 Y CA -0.281 57.877 58.100 0.097 0.000 1.128 78 Y CB 1.662 40.230 38.460 0.179 0.000 1.200 78 Y HN 0.007 nan 8.280 nan 0.000 0.464 79 T N 4.670 119.363 114.554 0.231 0.000 2.737 79 T HA 0.484 4.834 4.350 0.000 0.000 0.296 79 T C -0.206 174.622 174.700 0.212 0.000 0.922 79 T CA -0.420 61.781 62.100 0.168 0.000 1.079 79 T CB -0.447 68.496 68.868 0.125 0.000 0.892 79 T HN 0.544 nan 8.240 nan 0.000 0.514 80 V N 0.935 120.957 119.914 0.180 0.000 3.181 80 V HA 0.710 4.830 4.120 0.000 0.000 0.308 80 V C -0.830 175.379 176.094 0.191 0.000 1.214 80 V CA -1.564 60.859 62.300 0.205 0.000 1.053 80 V CB 1.478 33.443 31.823 0.237 0.000 1.069 80 V HN 0.496 nan 8.190 nan 0.000 0.441 81 I N 2.361 123.068 120.570 0.229 0.000 2.436 81 I HA 0.439 4.609 4.170 0.000 0.000 0.289 81 I C 1.529 177.781 176.117 0.225 0.000 1.083 81 I CA 0.467 61.931 61.300 0.273 0.000 1.372 81 I CB 0.660 38.850 38.000 0.315 0.000 1.408 81 I HN 0.629 nan 8.210 nan 0.000 0.516 82 R N 2.516 123.149 120.500 0.221 0.000 2.237 82 R HA 0.239 4.579 4.340 0.000 0.000 0.195 82 R C 0.480 176.894 176.300 0.190 0.000 0.956 82 R CA 0.205 56.401 56.100 0.159 0.000 1.029 82 R CB 0.352 30.716 30.300 0.106 0.000 0.972 82 R HN 0.596 nan 8.270 nan 0.000 0.493 83 S N 0.022 115.860 115.700 0.230 0.000 2.579 83 S HA 0.639 5.109 4.470 0.000 0.000 0.272 83 S C -1.638 173.043 174.600 0.135 0.000 1.141 83 S CA -0.706 57.606 58.200 0.187 0.000 0.843 83 S CB 1.329 64.639 63.200 0.184 0.000 1.122 83 S HN 0.054 nan 8.310 nan 0.000 0.468 84 L N 2.013 123.280 121.223 0.073 0.000 2.472 84 L HA 0.616 4.956 4.340 0.000 0.000 0.260 84 L C -1.110 175.746 176.870 -0.024 0.000 0.963 84 L CA -0.576 54.214 54.840 -0.084 0.000 0.829 84 L CB 2.783 44.674 42.059 -0.280 0.000 1.348 84 L HN 0.659 nan 8.230 nan 0.000 0.408 85 T N 1.950 116.374 114.554 -0.218 0.000 3.011 85 T HA 0.550 4.900 4.350 0.000 0.000 0.303 85 T C -1.085 173.499 174.700 -0.194 0.000 0.997 85 T CA -0.343 61.711 62.100 -0.076 0.000 1.007 85 T CB 0.860 69.676 68.868 -0.087 0.000 1.017 85 T HN 0.125 nan 8.240 nan 0.000 0.443 86 F N 2.772 122.874 119.950 0.252 0.000 2.402 86 F HA 0.526 5.053 4.527 0.000 0.000 0.355 86 F C 0.498 176.466 175.800 0.280 0.000 1.123 86 F CA -0.899 57.262 58.000 0.268 0.000 1.021 86 F CB 1.504 40.685 39.000 0.302 0.000 1.160 86 F HN 0.207 nan 8.300 nan 0.000 0.451 87 K N 2.793 123.390 120.400 0.328 0.000 2.206 87 K HA 0.566 4.886 4.320 0.000 0.000 0.264 87 K C -0.220 176.507 176.600 0.212 0.000 0.967 87 K CA -0.401 56.011 56.287 0.208 0.000 0.844 87 K CB 1.343 33.904 32.500 0.101 0.000 1.099 87 K HN 0.774 nan 8.250 nan 0.000 0.441 88 T N -0.489 114.153 114.554 0.147 0.000 2.870 88 T HA 0.205 4.555 4.350 0.000 0.000 0.277 88 T C 1.035 175.689 174.700 -0.078 0.000 1.000 88 T CA -0.704 61.431 62.100 0.058 0.000 0.982 88 T CB 0.780 69.714 68.868 0.109 0.000 1.249 88 T HN 0.674 nan 8.240 nan 0.000 0.589 89 N N 0.147 118.686 118.700 -0.267 0.000 2.515 89 N HA -0.016 4.724 4.740 0.000 0.000 0.185 89 N C 0.985 176.409 175.510 -0.143 0.000 1.109 89 N CA 0.284 53.183 53.050 -0.251 0.000 0.903 89 N CB -0.082 38.115 38.487 -0.482 0.000 0.969 89 N HN 0.404 nan 8.380 nan 0.000 0.450 90 K N 0.023 120.355 120.400 -0.113 0.000 2.240 90 K HA 0.119 4.439 4.320 0.000 0.000 0.202 90 K C 1.097 177.649 176.600 -0.079 0.000 1.053 90 K CA 0.724 56.969 56.287 -0.070 0.000 0.973 90 K CB 0.465 32.942 32.500 -0.037 0.000 0.924 90 K HN 0.624 nan 8.250 nan 0.000 0.477 91 Q N -1.050 118.686 119.800 -0.107 0.000 2.814 91 Q HA 0.363 4.703 4.340 0.000 0.000 0.322 91 Q C -1.298 174.569 176.000 -0.222 0.000 0.861 91 Q CA -0.796 54.896 55.803 -0.186 0.000 0.773 91 Q CB 1.308 29.874 28.738 -0.286 0.000 1.423 91 Q HN -0.210 nan 8.270 nan 0.000 0.495 92 T N 1.455 115.848 114.554 -0.268 0.000 2.786 92 T HA 0.421 4.771 4.350 0.000 0.000 0.283 92 T C -1.527 173.011 174.700 -0.270 0.000 0.992 92 T CA -0.290 61.706 62.100 -0.173 0.000 0.954 92 T CB 0.171 68.991 68.868 -0.080 0.000 0.934 92 T HN 0.350 nan 8.240 nan 0.000 0.440 93 Y N 2.641 123.039 120.300 0.163 0.000 2.636 93 Y HA 0.396 4.946 4.550 0.000 0.000 0.341 93 Y C 1.630 177.589 175.900 0.097 0.000 1.169 93 Y CA -0.545 57.699 58.100 0.240 0.000 1.498 93 Y CB -0.356 38.362 38.460 0.430 0.000 1.362 93 Y HN 0.902 nan 8.280 nan 0.000 0.494 94 G N 3.963 112.712 108.800 -0.086 0.000 3.597 94 G HA2 -0.127 3.833 3.960 0.000 0.000 0.243 94 G HA3 -0.127 3.833 3.960 0.000 0.000 0.243 94 G C -2.523 172.054 174.900 -0.538 0.000 1.275 94 G CA -1.025 43.907 45.100 -0.280 0.000 0.878 94 G HN 0.335 nan 8.290 nan 0.000 0.611 95 P HA 0.158 nan 4.420 nan 0.000 0.264 95 P C -0.954 176.040 177.300 -0.509 0.000 1.193 95 P CA 0.612 63.532 63.100 -0.300 0.000 0.763 95 P CB 0.201 31.804 31.700 -0.161 0.000 0.810 96 Y N 2.225 122.473 120.300 -0.085 0.000 2.361 96 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 96 Y C 1.135 176.930 175.900 -0.174 0.000 0.965 96 Y CA 0.018 57.908 58.100 -0.349 0.000 1.091 96 Y CB 1.994 40.260 38.460 -0.323 0.000 1.182 96 Y HN 0.777 nan 8.280 nan 0.000 0.450 97 G N 0.517 109.316 108.800 -0.002 0.000 2.428 97 G HA2 -0.092 3.868 3.960 0.000 0.000 0.202 97 G HA3 -0.092 3.868 3.960 0.000 0.000 0.202 97 G C -1.801 173.164 174.900 0.110 0.000 1.247 97 G CA -0.912 44.315 45.100 0.212 0.000 1.020 97 G HN 0.546 nan 8.290 nan 0.000 0.529 98 V N 1.653 121.621 119.914 0.090 0.000 2.334 98 V HA 0.485 4.605 4.120 0.000 0.000 0.267 98 V C 1.322 177.364 176.094 -0.087 0.000 1.040 98 V CA 0.550 62.849 62.300 -0.000 0.000 0.866 98 V CB 0.832 32.655 31.823 -0.000 0.000 1.019 98 V HN 1.419 nan 8.190 nan 0.000 0.468 99 T N 1.202 115.621 114.554 -0.225 0.000 4.099 99 T HA 0.238 4.588 4.350 0.000 0.000 0.223 99 T C 0.216 174.296 174.700 -1.033 0.000 0.968 99 T CA -0.425 61.297 62.100 -0.630 0.000 0.966 99 T CB -0.932 67.628 68.868 -0.514 0.000 1.328 99 T HN 0.514 nan 8.240 nan 0.000 0.783 100 N N 0.599 118.963 118.700 -0.559 0.000 2.240 100 N HA 0.739 5.479 4.740 0.000 0.000 0.302 100 N C 0.435 175.951 175.510 0.010 0.000 1.106 100 N CA 0.083 52.944 53.050 -0.316 0.000 0.778 100 N CB 2.130 40.530 38.487 -0.145 0.000 1.431 100 N HN 0.617 nan 8.380 nan 0.000 0.479 101 G N -0.000 108.889 108.800 0.150 0.000 2.341 101 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 101 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 101 G C -1.281 173.811 174.900 0.321 0.000 1.231 101 G CA -0.744 44.493 45.100 0.228 0.000 1.155 101 G HN 0.479 nan 8.290 nan 0.000 0.529 102 T N 4.549 119.241 114.554 0.230 0.000 2.733 102 T HA 0.613 4.963 4.350 0.000 0.000 0.294 102 T C -2.030 172.673 174.700 0.004 0.000 0.956 102 T CA -0.383 61.790 62.100 0.121 0.000 0.987 102 T CB 1.791 70.710 68.868 0.087 0.000 0.920 102 T HN 0.571 nan 8.240 nan 0.000 0.470 103 P HA 0.429 nan 4.420 nan 0.000 0.274 103 P C -0.969 176.216 177.300 -0.191 0.000 1.246 103 P CA -0.484 62.232 63.100 -0.639 0.000 0.795 103 P CB 0.591 31.830 31.700 -0.769 0.000 1.006 104 F N -1.808 117.973 119.950 -0.282 0.000 2.654 104 F HA 0.703 5.230 4.527 0.000 0.000 0.308 104 F C -1.434 174.295 175.800 -0.118 0.000 1.108 104 F CA -1.013 56.897 58.000 -0.149 0.000 0.957 104 F CB 1.463 40.404 39.000 -0.099 0.000 1.309 104 F HN 0.459 nan 8.300 nan 0.000 0.446 105 S N 2.701 118.458 115.700 0.095 0.000 2.533 105 S HA 0.739 5.209 4.470 0.000 0.000 0.271 105 S C -2.124 172.546 174.600 0.117 0.000 1.143 105 S CA -0.711 57.496 58.200 0.013 0.000 0.891 105 S CB 1.795 64.947 63.200 -0.080 0.000 1.105 105 S HN 1.398 nan 8.310 nan 0.000 0.468 106 L N 2.454 123.754 121.223 0.128 0.000 2.462 106 L HA 0.622 4.962 4.340 0.000 0.000 0.255 106 L C -3.034 173.896 176.870 0.100 0.000 1.076 106 L CA -1.501 53.410 54.840 0.118 0.000 0.920 106 L CB 1.222 43.375 42.059 0.156 0.000 1.214 106 L HN 0.470 nan 8.230 nan 0.000 0.472 107 P HA 0.405 nan 4.420 nan 0.000 0.284 107 P C -0.875 176.474 177.300 0.081 0.000 1.253 107 P CA -0.007 63.136 63.100 0.071 0.000 0.800 107 P CB 1.129 32.857 31.700 0.046 0.000 0.961 108 I N 2.148 122.779 120.570 0.102 0.000 2.382 108 I HA 0.228 4.398 4.170 0.000 0.000 0.285 108 I C 1.364 177.540 176.117 0.099 0.000 1.007 108 I CA -0.230 61.130 61.300 0.102 0.000 1.142 108 I CB 1.732 39.812 38.000 0.133 0.000 1.289 108 I HN 0.423 nan 8.210 nan 0.000 0.453 109 E N 4.199 124.441 120.200 0.071 0.000 2.076 109 E HA -0.065 4.285 4.350 0.000 0.000 0.190 109 E C 0.236 176.875 176.600 0.064 0.000 0.979 109 E CA 0.838 57.276 56.400 0.064 0.000 0.807 109 E CB 0.422 30.148 29.700 0.043 0.000 0.761 109 E HN 0.595 nan 8.360 nan 0.000 0.454 110 N N -1.029 117.701 118.700 0.051 0.000 2.455 110 N HA 0.434 5.174 4.740 0.000 0.000 0.285 110 N C -1.105 174.420 175.510 0.025 0.000 1.080 110 N CA 0.518 53.588 53.050 0.033 0.000 0.932 110 N CB 1.978 40.477 38.487 0.019 0.000 1.610 110 N HN 0.245 nan 8.380 nan 0.000 0.493 111 G N 0.749 109.554 108.800 0.007 0.000 2.354 111 G HA2 0.175 4.135 3.960 0.000 0.000 0.582 111 G HA3 0.175 4.135 3.960 0.000 0.000 0.582 111 G C -2.152 172.758 174.900 0.016 0.000 1.316 111 G CA -0.807 44.297 45.100 0.007 0.000 0.995 111 G HN 0.551 nan 8.290 nan 0.000 0.573 112 L N -0.401 120.843 121.223 0.036 0.000 2.409 112 L HA 0.622 4.962 4.340 0.000 0.000 0.262 112 L C 0.160 177.094 176.870 0.106 0.000 0.992 112 L CA -1.030 53.856 54.840 0.077 0.000 0.817 112 L CB 2.361 44.454 42.059 0.057 0.000 1.350 112 L HN 0.568 nan 8.230 nan 0.000 0.411 113 I N 2.470 123.127 120.570 0.145 0.000 2.416 113 I HA 0.093 4.263 4.170 0.000 0.000 0.288 113 I C 0.738 176.941 176.117 0.144 0.000 1.051 113 I CA -0.134 61.230 61.300 0.106 0.000 1.375 113 I CB 1.242 39.302 38.000 0.100 0.000 1.407 113 I HN 0.452 nan 8.210 nan 0.000 0.516 114 V N 2.424 122.413 119.914 0.124 0.000 3.166 114 V HA 0.709 4.829 4.120 0.000 0.000 0.332 114 V C 0.239 176.388 176.094 0.092 0.000 1.434 114 V CA -0.050 62.341 62.300 0.152 0.000 1.121 114 V CB -0.014 31.864 31.823 0.092 0.000 1.062 114 V HN 0.885 nan 8.190 nan 0.000 0.489 115 G N -0.214 108.654 108.800 0.112 0.000 2.377 115 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 115 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 115 G C -1.873 173.118 174.900 0.152 0.000 1.547 115 G CA -0.575 44.571 45.100 0.077 0.000 0.833 115 G HN 0.106 nan 8.290 nan 0.000 0.583 116 F N 0.397 120.657 119.950 0.516 0.000 2.588 116 F HA 0.803 5.330 4.527 0.000 0.000 0.314 116 F C 0.355 176.416 175.800 0.435 0.000 1.069 116 F CA -0.649 57.675 58.000 0.540 0.000 0.931 116 F CB 3.068 42.394 39.000 0.543 0.000 1.260 116 F HN 0.738 nan 8.300 nan 0.000 0.465 117 K N 0.650 121.279 120.400 0.382 0.000 2.555 117 K HA 0.961 5.281 4.320 0.000 0.000 0.279 117 K C -0.764 175.479 176.600 -0.596 0.000 0.986 117 K CA -0.932 55.199 56.287 -0.259 0.000 0.880 117 K CB 2.532 35.055 32.500 0.039 0.000 1.474 117 K HN 0.877 nan 8.250 nan 0.000 0.433 118 G N 0.021 108.117 108.800 -1.173 0.000 2.564 118 G HA2 0.307 4.267 3.960 0.000 0.000 0.139 118 G HA3 0.307 4.267 3.960 0.000 0.000 0.139 118 G C -1.564 172.907 174.900 -0.715 0.000 1.147 118 G CA -0.015 44.700 45.100 -0.643 0.000 1.031 118 G HN 0.902 nan 8.290 nan 0.000 0.482 119 S N -0.902 114.478 115.700 -0.532 0.000 2.535 119 S HA 0.714 5.184 4.470 0.000 0.000 0.272 119 S C -1.736 172.801 174.600 -0.104 0.000 1.149 119 S CA -0.616 57.397 58.200 -0.313 0.000 0.888 119 S CB 1.141 63.904 63.200 -0.730 0.000 1.110 119 S HN 0.906 nan 8.310 nan 0.000 0.463 120 I N 3.683 124.240 120.570 -0.023 0.000 2.534 120 I HA 0.540 4.710 4.170 0.000 0.000 0.288 120 I C 0.746 176.629 176.117 -0.390 0.000 1.077 120 I CA -0.727 60.492 61.300 -0.135 0.000 1.051 120 I CB 1.991 39.930 38.000 -0.102 0.000 1.234 120 I HN 0.810 nan 8.210 nan 0.000 0.425 121 G N 3.260 111.686 108.800 -0.624 0.000 3.069 121 G HA2 0.098 4.058 3.960 0.000 0.000 0.205 121 G HA3 0.098 4.058 3.960 0.000 0.000 0.205 121 G C 0.310 174.439 174.900 -1.285 0.000 1.771 121 G CA 0.353 44.561 45.100 -1.487 0.000 0.739 121 G HN 0.433 nan 8.290 nan 0.000 0.784 122 Y N -0.450 119.224 120.300 -1.043 0.000 2.314 122 Y HA 0.208 4.758 4.550 0.000 0.000 0.293 122 Y C 0.783 176.033 175.900 -1.083 0.000 1.129 122 Y CA 0.122 57.563 58.100 -1.097 0.000 1.201 122 Y CB 0.222 37.659 38.460 -1.706 0.000 0.999 122 Y HN 0.174 nan 8.280 nan 0.000 0.541 123 W N -2.008 119.308 121.300 0.026 0.000 3.038 123 W HA 0.336 4.996 4.660 0.000 0.000 0.347 123 W C -1.175 175.311 176.519 -0.054 0.000 1.219 123 W CA -1.796 55.571 57.345 0.036 0.000 1.142 123 W CB 0.599 30.145 29.460 0.143 0.000 1.484 123 W HN -0.502 nan 8.180 nan 0.000 0.586 124 L N 3.051 124.404 121.223 0.216 0.000 2.565 124 L HA 0.054 4.394 4.340 0.000 0.000 0.275 124 L C 1.044 178.008 176.870 0.156 0.000 1.137 124 L CA 0.970 55.882 54.840 0.120 0.000 0.915 124 L CB -0.249 41.873 42.059 0.106 0.000 1.232 124 L HN 0.236 nan 8.230 nan 0.000 0.473 125 D N 4.665 125.092 120.400 0.045 0.000 2.123 125 D HA -0.058 4.582 4.640 0.000 0.000 0.200 125 D C -0.258 176.163 176.300 0.202 0.000 0.976 125 D CA 1.784 55.838 54.000 0.090 0.000 0.831 125 D CB 0.042 40.827 40.800 -0.025 0.000 0.974 125 D HN 0.651 nan 8.370 nan 0.000 0.469 126 Y N -1.744 118.658 120.300 0.171 0.000 2.774 126 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 126 Y C -1.604 174.440 175.900 0.240 0.000 1.222 126 Y CA -2.038 56.141 58.100 0.131 0.000 1.088 126 Y CB 0.476 38.933 38.460 -0.005 0.000 1.354 126 Y HN -0.132 nan 8.280 nan 0.000 0.455 127 F N -1.043 119.037 119.950 0.217 0.000 2.719 127 F HA 0.891 5.418 4.527 0.000 0.000 0.309 127 F C -1.589 174.279 175.800 0.112 0.000 1.138 127 F CA -0.922 57.167 58.000 0.149 0.000 0.943 127 F CB 1.692 40.811 39.000 0.199 0.000 1.304 127 F HN 0.594 nan 8.300 nan 0.000 0.445 128 S N 1.582 117.338 115.700 0.093 0.000 2.634 128 S HA 0.799 5.269 4.470 0.000 0.000 0.296 128 S C -1.140 173.546 174.600 0.143 0.000 1.104 128 S CA -0.837 57.323 58.200 -0.066 0.000 0.920 128 S CB 1.969 65.104 63.200 -0.107 0.000 1.111 128 S HN 0.615 nan 8.310 nan 0.000 0.493 129 I N 1.765 122.339 120.570 0.008 0.000 2.498 129 I HA 0.349 4.519 4.170 0.000 0.000 0.290 129 I C -1.451 174.642 176.117 -0.040 0.000 1.032 129 I CA -0.640 60.666 61.300 0.010 0.000 1.073 129 I CB 1.434 39.450 38.000 0.027 0.000 1.251 129 I HN 0.566 nan 8.210 nan 0.000 0.426 130 Y N 6.319 126.554 120.300 -0.108 0.000 2.336 130 Y HA 0.448 4.998 4.550 -0.000 0.000 0.335 130 Y C -0.059 175.806 175.900 -0.058 0.000 1.046 130 Y CA -0.041 58.017 58.100 -0.069 0.000 1.198 130 Y CB 0.776 39.201 38.460 -0.059 0.000 1.182 130 Y HN 0.269 nan 8.280 nan 0.000 0.502 131 L N 2.870 124.135 121.223 0.071 0.000 2.346 131 L HA 0.735 5.075 4.340 0.000 0.000 0.274 131 L C -0.190 176.711 176.870 0.051 0.000 1.007 131 L CA -0.652 54.220 54.840 0.054 0.000 0.818 131 L CB 2.098 44.170 42.059 0.023 0.000 1.284 131 L HN 0.595 nan 8.230 nan 0.000 0.424 132 S N 1.448 117.177 115.700 0.049 0.000 2.587 132 S HA 0.635 5.105 4.470 0.000 0.000 0.269 132 S C -1.003 173.610 174.600 0.023 0.000 1.154 132 S CA -0.606 57.614 58.200 0.033 0.000 0.824 132 S CB 1.273 64.496 63.200 0.038 0.000 1.118 132 S HN 0.464 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502