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 1g16_1_A DATA FIRST_RESID 19 DATA SEQUENCE SIXKILLIGD SGVGKSCLLV RFVEDKFNPX XXXXXXIDFK IKTVDINGKK DATA SEQUENCE VKLQIWDTAG QERFRTITTA YYRGAXGIIL VYDITDERTF TNIKQWFKTV DATA SEQUENCE NEHANDEAQL LLVGNKSDXE TRVVTADQGE ALAKELGIPF IESSAKNDDN DATA SEQUENCE VNEIFFTLAK LIQEKI 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.596 174.600 -0.007 0.000 1.055 19 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 19 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 23 I N 4.801 125.453 120.570 0.136 0.000 2.545 23 I HA 0.402 4.574 4.170 0.004 0.000 0.292 23 I C -1.031 175.211 176.117 0.208 0.000 1.040 23 I CA -1.216 60.174 61.300 0.149 0.000 1.068 23 I CB 1.642 39.754 38.000 0.188 0.000 1.251 23 I HN 0.386 nan 8.210 nan 0.000 0.424 24 L N 6.537 127.857 121.223 0.162 0.000 2.334 24 L HA 0.576 4.919 4.340 0.004 0.000 0.273 24 L C -0.621 176.361 176.870 0.187 0.000 1.013 24 L CA -0.438 54.531 54.840 0.214 0.000 0.816 24 L CB 1.748 43.925 42.059 0.197 0.000 1.278 24 L HN 0.386 nan 8.230 nan 0.000 0.431 25 L N 3.975 125.315 121.223 0.196 0.000 2.325 25 L HA 0.613 4.955 4.340 0.004 0.000 0.281 25 L C -0.713 176.160 176.870 0.004 0.000 1.004 25 L CA -0.051 54.847 54.840 0.097 0.000 0.823 25 L CB 1.360 43.495 42.059 0.128 0.000 1.236 25 L HN 0.437 nan 8.230 nan 0.000 0.415 26 I N 2.039 122.544 120.570 -0.108 0.000 2.785 26 I HA 0.911 5.083 4.170 0.004 0.000 0.302 26 I C 0.268 176.030 176.117 -0.593 0.000 1.069 26 I CA -0.629 60.453 61.300 -0.363 0.000 1.045 26 I CB 2.322 40.160 38.000 -0.270 0.000 1.236 26 I HN 0.676 nan 8.210 nan 0.000 0.429 27 G N 2.743 110.878 108.800 -1.110 0.000 2.336 27 G HA2 0.106 4.068 3.960 0.004 0.000 0.300 27 G HA3 0.106 4.068 3.960 0.004 0.000 0.300 27 G C -1.982 172.634 174.900 -0.473 0.000 1.375 27 G CA -0.938 43.579 45.100 -0.972 0.000 0.885 27 G HN 0.434 nan 8.290 nan 0.000 0.599 28 D N 0.134 120.610 120.400 0.126 0.000 2.419 28 D HA 0.404 5.046 4.640 0.004 0.000 0.236 28 D C 1.010 177.397 176.300 0.145 0.000 1.165 28 D CA 0.583 54.778 54.000 0.325 0.000 0.882 28 D CB 1.326 42.326 40.800 0.333 0.000 1.201 28 D HN 0.446 nan 8.370 nan 0.000 0.443 29 S N -0.039 115.753 115.700 0.153 0.000 2.562 29 S HA 0.376 4.848 4.470 0.004 0.000 0.281 29 S C 1.256 175.914 174.600 0.097 0.000 1.333 29 S CA 0.523 58.783 58.200 0.100 0.000 1.052 29 S CB 0.249 63.511 63.200 0.104 0.000 0.884 29 S HN 0.692 nan 8.310 nan 0.000 0.506 30 G N 1.950 110.796 108.800 0.077 0.000 2.176 30 G HA2 -0.273 3.689 3.960 0.004 0.000 0.253 30 G HA3 -0.273 3.689 3.960 0.004 0.000 0.253 30 G C 0.671 175.622 174.900 0.085 0.000 0.979 30 G CA 0.574 45.722 45.100 0.079 0.000 0.641 30 G HN 1.673 nan 8.290 nan 0.000 0.530 31 V N -2.505 117.458 119.914 0.082 0.000 3.235 31 V HA 0.580 4.703 4.120 0.004 0.000 0.259 31 V C 1.856 177.987 176.094 0.063 0.000 1.133 31 V CA 1.551 63.900 62.300 0.080 0.000 1.128 31 V CB 0.042 31.917 31.823 0.087 0.000 0.757 31 V HN 2.221 nan 8.190 nan 0.000 0.469 32 G N 0.346 109.187 108.800 0.068 0.000 2.145 32 G HA2 -0.192 3.770 3.960 0.004 0.000 0.145 32 G HA3 -0.192 3.770 3.960 0.004 0.000 0.145 32 G C 0.533 175.482 174.900 0.081 0.000 1.017 32 G CA 0.254 45.407 45.100 0.088 0.000 0.682 32 G HN 0.465 nan 8.290 nan 0.000 0.504 33 K N 0.566 120.999 120.400 0.056 0.000 2.002 33 K HA -0.043 4.280 4.320 0.004 0.000 0.209 33 K C 2.603 179.259 176.600 0.094 0.000 1.048 33 K CA 1.743 58.067 56.287 0.061 0.000 0.930 33 K CB -0.258 32.257 32.500 0.024 0.000 0.714 33 K HN 0.297 nan 8.250 nan 0.000 0.438 34 S N 0.891 116.636 115.700 0.075 0.000 2.368 34 S HA -0.154 4.319 4.470 0.004 0.000 0.225 34 S C 2.237 176.884 174.600 0.080 0.000 1.030 34 S CA 1.161 59.403 58.200 0.070 0.000 0.999 34 S CB -0.375 62.848 63.200 0.039 0.000 0.844 34 S HN 0.364 nan 8.310 nan 0.000 0.459 35 C N 1.254 120.609 119.300 0.091 0.000 2.435 35 C HA 0.112 4.574 4.460 0.004 0.000 0.279 35 C C 2.455 177.566 174.990 0.202 0.000 1.321 35 C CA 0.244 59.341 59.018 0.132 0.000 1.752 35 C CB -1.469 26.398 27.740 0.212 0.000 1.959 35 C HN 0.521 nan 8.230 nan 0.000 0.500 36 L N 0.037 121.378 121.223 0.196 0.000 2.093 36 L HA -0.133 4.209 4.340 0.004 0.000 0.208 36 L C 2.520 179.563 176.870 0.288 0.000 1.085 36 L CA 0.902 55.885 54.840 0.238 0.000 0.755 36 L CB -0.545 41.638 42.059 0.207 0.000 0.904 36 L HN 0.301 nan 8.230 nan 0.000 0.435 37 L N -0.762 120.600 121.223 0.232 0.000 2.056 37 L HA -0.127 4.215 4.340 0.004 0.000 0.207 37 L C 2.333 179.272 176.870 0.116 0.000 1.078 37 L CA 1.633 56.577 54.840 0.174 0.000 0.749 37 L CB -0.398 41.746 42.059 0.141 0.000 0.901 37 L HN -0.077 nan 8.230 nan 0.000 0.433 38 V N -0.018 119.955 119.914 0.099 0.000 2.343 38 V HA -0.253 3.869 4.120 0.004 0.000 0.247 38 V C 2.795 178.942 176.094 0.087 0.000 1.051 38 V CA 1.836 64.170 62.300 0.058 0.000 1.036 38 V CB -0.731 31.111 31.823 0.031 0.000 0.654 38 V HN 0.512 nan 8.190 nan 0.000 0.451 39 R N 0.190 120.787 120.500 0.162 0.000 2.096 39 R HA -0.174 4.168 4.340 0.004 0.000 0.235 39 R C 2.019 178.428 176.300 0.182 0.000 1.127 39 R CA 1.880 58.089 56.100 0.182 0.000 0.968 39 R CB -0.889 29.548 30.300 0.227 0.000 0.861 39 R HN 0.444 nan 8.270 nan 0.000 0.440 40 F N -0.277 119.682 119.950 0.015 0.000 2.128 40 F HA -0.020 4.509 4.527 0.004 0.000 0.295 40 F C 1.722 177.458 175.800 -0.106 0.000 1.100 40 F CA 1.381 59.341 58.000 -0.067 0.000 1.260 40 F CB -0.316 38.483 39.000 -0.334 0.000 1.009 40 F HN -0.101 nan 8.300 nan 0.000 0.476 41 V N 0.174 119.945 119.914 -0.238 0.000 2.379 41 V HA -0.112 4.010 4.120 0.004 0.000 0.243 41 V C 1.884 177.857 176.094 -0.203 0.000 1.035 41 V CA 1.833 63.931 62.300 -0.337 0.000 1.035 41 V CB -0.487 31.219 31.823 -0.195 0.000 0.673 41 V HN 0.241 nan 8.190 nan 0.000 0.457 42 E N -0.941 119.199 120.200 -0.100 0.000 2.476 42 E HA 0.036 4.389 4.350 0.004 0.000 0.199 42 E C 0.341 176.923 176.600 -0.031 0.000 1.021 42 E CA 0.124 56.486 56.400 -0.063 0.000 0.907 42 E CB 0.029 29.705 29.700 -0.040 0.000 0.974 42 E HN 0.503 nan 8.360 nan 0.000 0.489 43 D N 1.647 122.041 120.400 -0.009 0.000 2.697 43 D HA -0.159 4.484 4.640 0.004 0.000 0.238 43 D C -0.445 175.886 176.300 0.051 0.000 1.152 43 D CA 0.928 54.947 54.000 0.031 0.000 0.666 43 D CB -0.525 40.279 40.800 0.008 0.000 1.037 43 D HN 0.048 nan 8.370 nan 0.000 0.423 44 K N 0.867 121.313 120.400 0.077 0.000 2.532 44 K HA 0.584 4.906 4.320 0.004 0.000 0.265 44 K C -1.797 174.906 176.600 0.171 0.000 0.948 44 K CA -0.691 55.653 56.287 0.094 0.000 0.842 44 K CB 1.596 34.119 32.500 0.039 0.000 1.392 44 K HN 0.005 nan 8.250 nan 0.000 0.436 45 F N 1.926 121.884 119.950 0.013 0.000 2.601 45 F HA 0.506 5.035 4.527 0.003 0.000 0.309 45 F C -1.512 174.295 175.800 0.012 0.000 1.089 45 F CA -0.531 57.479 58.000 0.017 0.000 0.940 45 F CB 1.931 40.943 39.000 0.021 0.000 1.273 45 F HN 0.648 nan 8.300 nan 0.000 0.450 46 N N 4.778 122.965 118.700 -0.855 0.000 2.425 46 N HA 0.568 5.311 4.740 0.004 0.000 0.289 46 N C -2.999 172.066 175.510 -0.742 0.000 1.074 46 N CA -1.326 51.418 53.050 -0.510 0.000 0.905 46 N CB 2.105 40.441 38.487 -0.252 0.000 1.586 46 N HN 0.276 nan 8.380 nan 0.000 0.490 56 D N 2.267 122.359 120.400 -0.514 0.000 2.501 56 D HA 0.284 4.926 4.640 0.004 0.000 0.224 56 D C -0.727 175.365 176.300 -0.347 0.000 1.202 56 D CA 0.542 54.380 54.000 -0.270 0.000 0.829 56 D CB 0.723 41.532 40.800 0.016 0.000 1.023 56 D HN 0.403 nan 8.370 nan 0.000 0.499 57 F N -0.409 119.206 119.950 -0.558 0.000 2.603 57 F HA 0.655 5.184 4.527 0.004 0.000 0.317 57 F C -0.603 174.971 175.800 -0.377 0.000 1.066 57 F CA -1.233 56.370 58.000 -0.661 0.000 0.941 57 F CB 1.347 39.480 39.000 -1.445 0.000 1.291 57 F HN -0.468 nan 8.300 nan 0.000 0.472 58 K N 1.625 122.060 120.400 0.058 0.000 2.395 58 K HA 0.737 5.059 4.320 0.004 0.000 0.247 58 K C -1.767 174.883 176.600 0.084 0.000 0.973 58 K CA -0.939 55.365 56.287 0.029 0.000 0.828 58 K CB 2.837 35.315 32.500 -0.037 0.000 1.272 58 K HN 0.526 nan 8.250 nan 0.000 0.439 59 I N 1.566 122.159 120.570 0.038 0.000 2.474 59 I HA 0.365 4.538 4.170 0.004 0.000 0.294 59 I C -0.773 175.312 176.117 -0.053 0.000 1.005 59 I CA -0.318 60.989 61.300 0.010 0.000 1.113 59 I CB 1.799 39.816 38.000 0.027 0.000 1.289 59 I HN 0.450 nan 8.210 nan 0.000 0.436 60 K N 3.104 123.466 120.400 -0.064 0.000 2.565 60 K HA 0.550 4.872 4.320 0.004 0.000 0.251 60 K C -1.419 175.133 176.600 -0.081 0.000 0.956 60 K CA -0.407 55.804 56.287 -0.127 0.000 0.809 60 K CB 1.473 33.803 32.500 -0.284 0.000 1.267 60 K HN 0.630 nan 8.250 nan 0.000 0.438 61 T N 2.963 117.472 114.554 -0.074 0.000 2.771 61 T HA 0.349 4.701 4.350 0.004 0.000 0.291 61 T C -0.518 174.160 174.700 -0.037 0.000 0.954 61 T CA -0.464 61.609 62.100 -0.043 0.000 1.045 61 T CB 1.048 69.900 68.868 -0.027 0.000 0.917 61 T HN 0.253 nan 8.240 nan 0.000 0.484 62 V N 2.671 122.563 119.914 -0.037 0.000 2.919 62 V HA 0.447 4.569 4.120 0.004 0.000 0.316 62 V C -0.327 175.786 176.094 0.030 0.000 1.077 62 V CA -0.936 61.344 62.300 -0.032 0.000 0.977 62 V CB 2.309 33.986 31.823 -0.242 0.000 1.039 62 V HN 0.864 nan 8.190 nan 0.000 0.441 63 D N 2.138 122.616 120.400 0.130 0.000 2.349 63 D HA 0.544 5.186 4.640 0.004 0.000 0.232 63 D C -0.877 175.528 176.300 0.174 0.000 1.071 63 D CA -0.122 53.958 54.000 0.132 0.000 0.832 63 D CB 0.747 41.628 40.800 0.136 0.000 1.086 63 D HN 0.398 nan 8.370 nan 0.000 0.504 64 I N 3.724 124.359 120.570 0.109 0.000 2.411 64 I HA 0.267 4.440 4.170 0.004 0.000 0.284 64 I C -0.253 175.913 176.117 0.082 0.000 1.012 64 I CA -0.918 60.450 61.300 0.114 0.000 1.119 64 I CB 1.327 39.372 38.000 0.075 0.000 1.261 64 I HN 0.399 nan 8.210 nan 0.000 0.448 65 N N 5.113 123.864 118.700 0.085 0.000 2.696 65 N HA -0.183 4.559 4.740 0.004 0.000 0.256 65 N C 0.907 176.446 175.510 0.048 0.000 1.031 65 N CA 1.167 54.253 53.050 0.059 0.000 0.730 65 N CB -0.907 37.610 38.487 0.049 0.000 0.894 65 N HN 1.184 nan 8.380 nan 0.000 0.544 66 G N -1.212 107.618 108.800 0.051 0.000 2.179 66 G HA2 -0.345 3.618 3.960 0.004 0.000 0.257 66 G HA3 -0.345 3.618 3.960 0.004 0.000 0.257 66 G C -0.157 174.765 174.900 0.037 0.000 1.010 66 G CA 0.879 46.004 45.100 0.041 0.000 0.736 66 G HN 0.435 nan 8.290 nan 0.000 0.513 67 K N -0.498 119.927 120.400 0.042 0.000 2.443 67 K HA 0.521 4.843 4.320 0.004 0.000 0.252 67 K C -0.283 176.338 176.600 0.035 0.000 0.933 67 K CA -1.154 55.153 56.287 0.033 0.000 0.792 67 K CB 1.751 34.268 32.500 0.028 0.000 1.185 67 K HN 0.047 nan 8.250 nan 0.000 0.425 68 K N 1.134 121.549 120.400 0.025 0.000 2.276 68 K HA 0.414 4.736 4.320 0.004 0.000 0.283 68 K C -0.574 176.031 176.600 0.010 0.000 1.044 68 K CA -0.362 55.937 56.287 0.020 0.000 0.944 68 K CB 0.947 33.456 32.500 0.015 0.000 1.012 68 K HN 0.237 nan 8.250 nan 0.000 0.472 69 V N 3.490 123.405 119.914 0.002 0.000 2.577 69 V HA 0.330 4.452 4.120 0.004 0.000 0.303 69 V C -0.444 175.641 176.094 -0.015 0.000 1.042 69 V CA -1.045 61.251 62.300 -0.007 0.000 0.872 69 V CB 1.846 33.661 31.823 -0.012 0.000 0.998 69 V HN 0.591 nan 8.190 nan 0.000 0.423 70 K N 5.009 125.402 120.400 -0.012 0.000 2.248 70 K HA 0.582 4.904 4.320 0.004 0.000 0.281 70 K C -1.022 175.573 176.600 -0.008 0.000 1.054 70 K CA -0.475 55.803 56.287 -0.015 0.000 0.903 70 K CB 0.652 33.143 32.500 -0.015 0.000 1.077 70 K HN 0.613 nan 8.250 nan 0.000 0.474 71 L N 4.481 125.705 121.223 0.001 0.000 2.275 71 L HA 0.266 4.609 4.340 0.004 0.000 0.288 71 L C 0.121 177.008 176.870 0.028 0.000 1.046 71 L CA -0.464 54.395 54.840 0.031 0.000 0.805 71 L CB 1.383 43.486 42.059 0.073 0.000 1.193 71 L HN 0.622 nan 8.230 nan 0.000 0.426 72 Q N 4.785 124.605 119.800 0.033 0.000 2.430 72 Q HA 0.435 4.778 4.340 0.004 0.000 0.245 72 Q C -0.979 175.101 176.000 0.133 0.000 1.021 72 Q CA -0.474 55.327 55.803 -0.004 0.000 0.867 72 Q CB 0.850 29.541 28.738 -0.078 0.000 1.210 72 Q HN 0.595 nan 8.270 nan 0.000 0.487 73 I N 3.748 124.386 120.570 0.112 0.000 2.304 73 I HA 0.248 4.420 4.170 0.004 0.000 0.291 73 I C -0.732 175.494 176.117 0.181 0.000 1.018 73 I CA -0.647 60.773 61.300 0.200 0.000 1.260 73 I CB 0.495 38.579 38.000 0.140 0.000 1.390 73 I HN 0.489 nan 8.210 nan 0.000 0.475 74 W N 5.005 126.372 121.300 0.113 0.000 2.351 74 W HA 0.334 4.996 4.660 0.003 0.000 0.311 74 W C 0.114 176.755 176.519 0.203 0.000 1.168 74 W CA -0.242 57.189 57.345 0.143 0.000 1.200 74 W CB 0.771 30.196 29.460 -0.059 0.000 1.221 74 W HN 0.393 nan 8.180 nan 0.000 0.519 75 D N 0.588 121.197 120.400 0.349 0.000 2.168 75 D HA 0.178 4.820 4.640 0.004 0.000 0.246 75 D C 1.337 177.834 176.300 0.327 0.000 1.050 75 D CA -0.261 53.892 54.000 0.254 0.000 0.857 75 D CB 1.500 42.373 40.800 0.121 0.000 1.169 75 D HN 0.387 nan 8.370 nan 0.000 0.453 76 T N 1.619 116.287 114.554 0.191 0.000 3.051 76 T HA 0.048 4.400 4.350 0.004 0.000 0.269 76 T C 1.465 176.187 174.700 0.037 0.000 1.127 76 T CA 0.487 62.606 62.100 0.031 0.000 1.107 76 T CB -0.387 68.407 68.868 -0.124 0.000 0.898 76 T HN 0.908 nan 8.240 nan 0.000 0.517 77 A N 0.359 123.230 122.820 0.084 0.000 2.860 77 A HA 0.096 4.418 4.320 0.004 0.000 0.267 77 A C 1.882 179.521 177.584 0.091 0.000 1.421 77 A CA 1.262 53.350 52.037 0.085 0.000 0.831 77 A CB -2.320 16.749 19.000 0.115 0.000 1.041 77 A HN 2.178 nan 8.150 nan 0.000 0.623 78 G N -2.329 106.506 108.800 0.058 0.000 2.184 78 G HA2 -0.398 3.564 3.960 0.004 0.000 0.264 78 G HA3 -0.398 3.564 3.960 0.004 0.000 0.264 78 G C 0.754 175.691 174.900 0.063 0.000 0.975 78 G CA 1.420 46.571 45.100 0.085 0.000 0.642 78 G HN 1.121 nan 8.290 nan 0.000 0.536 79 Q N 0.134 119.882 119.800 -0.087 0.000 2.133 79 Q HA -0.190 4.152 4.340 0.004 0.000 0.208 79 Q C 2.528 178.211 176.000 -0.527 0.000 0.991 79 Q CA 1.876 57.387 55.803 -0.487 0.000 0.867 79 Q CB -0.255 28.210 28.738 -0.454 0.000 0.911 79 Q HN 0.875 nan 8.270 nan 0.000 0.417 80 E N 0.971 121.046 120.200 -0.209 0.000 2.333 80 E HA -0.234 4.118 4.350 0.004 0.000 0.200 80 E C 1.432 178.042 176.600 0.017 0.000 1.010 80 E CA 1.136 57.521 56.400 -0.025 0.000 0.841 80 E CB -0.217 29.547 29.700 0.106 0.000 0.757 80 E HN 0.381 nan 8.360 nan 0.000 0.508 81 R N -0.195 120.321 120.500 0.026 0.000 2.236 81 R HA 0.016 4.359 4.340 0.004 0.000 0.208 81 R C 1.301 177.716 176.300 0.192 0.000 1.036 81 R CA 1.303 57.482 56.100 0.131 0.000 1.001 81 R CB -0.065 30.348 30.300 0.189 0.000 0.896 81 R HN 0.407 nan 8.270 nan 0.000 0.464 82 F N -0.906 119.063 119.950 0.032 0.000 2.925 82 F HA 0.360 4.889 4.527 0.003 0.000 0.355 82 F C -0.029 175.777 175.800 0.010 0.000 1.073 82 F CA -0.967 57.044 58.000 0.018 0.000 1.127 82 F CB 0.480 39.488 39.000 0.013 0.000 1.123 82 F HN -0.278 nan 8.300 nan 0.000 0.551 83 R N -0.354 119.892 120.500 -0.424 0.000 2.716 83 R HA 0.480 4.822 4.340 0.004 0.000 0.271 83 R C -1.378 174.781 176.300 -0.234 0.000 1.028 83 R CA -0.730 55.204 56.100 -0.277 0.000 0.883 83 R CB 0.788 30.899 30.300 -0.316 0.000 1.250 83 R HN -0.083 nan 8.270 nan 0.000 0.465 84 T N 2.174 116.639 114.554 -0.148 0.000 2.919 84 T HA 0.231 4.583 4.350 0.004 0.000 0.302 84 T C 0.759 175.362 174.700 -0.162 0.000 1.031 84 T CA -0.218 61.808 62.100 -0.124 0.000 1.127 84 T CB 0.233 69.027 68.868 -0.123 0.000 0.952 84 T HN 0.296 nan 8.240 nan 0.000 0.540 85 I N 3.358 123.840 120.570 -0.147 0.000 2.662 85 I HA -0.042 4.130 4.170 0.004 0.000 0.285 85 I C 1.097 177.068 176.117 -0.242 0.000 1.161 85 I CA 0.047 61.157 61.300 -0.317 0.000 1.415 85 I CB -0.048 37.667 38.000 -0.475 0.000 1.385 85 I HN 0.614 nan 8.210 nan 0.000 0.552 86 T N 5.465 119.902 114.554 -0.196 0.000 2.778 86 T HA -0.058 4.294 4.350 0.004 0.000 0.282 86 T C 1.746 176.444 174.700 -0.003 0.000 0.983 86 T CA 0.471 62.533 62.100 -0.063 0.000 1.193 86 T CB 0.203 69.069 68.868 -0.004 0.000 0.938 86 T HN 0.901 nan 8.240 nan 0.000 0.523 87 T N 2.121 116.706 114.554 0.052 0.000 2.731 87 T HA -0.363 3.989 4.350 0.004 0.000 0.263 87 T C 2.080 176.861 174.700 0.136 0.000 1.033 87 T CA 1.541 63.732 62.100 0.152 0.000 1.160 87 T CB -0.556 68.383 68.868 0.119 0.000 0.849 87 T HN 0.707 nan 8.240 nan 0.000 0.469 88 A N -0.519 122.336 122.820 0.059 0.000 2.167 88 A HA 0.236 4.558 4.320 0.004 0.000 0.214 88 A C 1.981 179.515 177.584 -0.084 0.000 1.151 88 A CA 0.828 52.868 52.037 0.005 0.000 0.735 88 A CB -0.903 18.099 19.000 0.002 0.000 0.802 88 A HN 0.664 nan 8.150 nan 0.000 0.467 89 Y N -0.974 119.188 120.300 -0.229 0.000 2.293 89 Y HA -0.220 4.333 4.550 0.004 0.000 0.291 89 Y C 1.836 177.462 175.900 -0.456 0.000 1.137 89 Y CA 1.872 59.722 58.100 -0.416 0.000 1.202 89 Y CB -0.156 38.040 38.460 -0.440 0.000 0.990 89 Y HN 0.409 nan 8.280 nan 0.000 0.537 90 Y N 0.047 120.329 120.300 -0.029 0.000 2.365 90 Y HA 0.037 4.589 4.550 0.004 0.000 0.293 90 Y C 1.320 177.124 175.900 -0.160 0.000 1.119 90 Y CA 0.686 58.744 58.100 -0.070 0.000 1.203 90 Y CB -0.592 37.884 38.460 0.027 0.000 1.026 90 Y HN -0.160 nan 8.280 nan 0.000 0.549 91 R N 0.742 121.244 120.500 0.004 0.000 2.486 91 R HA 0.066 4.408 4.340 0.004 0.000 0.304 91 R C 1.137 177.355 176.300 -0.136 0.000 0.913 91 R CA 1.271 57.338 56.100 -0.055 0.000 1.124 91 R CB -0.481 29.785 30.300 -0.057 0.000 0.891 91 R HN 0.638 nan 8.270 nan 0.000 0.410 92 G N 1.944 110.689 108.800 -0.091 0.000 2.199 92 G HA2 -0.328 3.635 3.960 0.004 0.000 0.254 92 G HA3 -0.328 3.635 3.960 0.004 0.000 0.254 92 G C 0.235 175.071 174.900 -0.107 0.000 0.982 92 G CA 0.115 45.154 45.100 -0.102 0.000 0.632 92 G HN 0.961 nan 8.290 nan 0.000 0.529 96 I N 2.708 123.311 120.570 0.055 0.000 2.500 96 I HA 0.381 4.553 4.170 0.004 0.000 0.286 96 I C -0.405 175.747 176.117 0.058 0.000 1.063 96 I CA -0.714 60.636 61.300 0.083 0.000 1.062 96 I CB 2.129 40.196 38.000 0.110 0.000 1.223 96 I HN 0.287 nan 8.210 nan 0.000 0.435 97 I N 6.700 127.291 120.570 0.035 0.000 2.315 97 I HA 0.264 4.436 4.170 0.004 0.000 0.291 97 I C -0.698 175.424 176.117 0.009 0.000 1.006 97 I CA -0.724 60.570 61.300 -0.010 0.000 1.265 97 I CB 1.108 39.049 38.000 -0.099 0.000 1.387 97 I HN 0.271 nan 8.210 nan 0.000 0.475 98 L N 8.145 129.400 121.223 0.053 0.000 2.265 98 L HA 0.401 4.744 4.340 0.004 0.000 0.288 98 L C -0.102 176.818 176.870 0.083 0.000 1.058 98 L CA -0.207 54.673 54.840 0.067 0.000 0.809 98 L CB 1.228 43.395 42.059 0.181 0.000 1.179 98 L HN 0.259 nan 8.230 nan 0.000 0.429 99 V N 4.145 124.070 119.914 0.018 0.000 2.555 99 V HA 0.583 4.706 4.120 0.004 0.000 0.302 99 V C -0.536 175.651 176.094 0.154 0.000 1.038 99 V CA -0.818 61.505 62.300 0.037 0.000 0.887 99 V CB 1.321 33.122 31.823 -0.037 0.000 0.991 99 V HN 0.656 nan 8.190 nan 0.000 0.434 100 Y N 0.536 120.913 120.300 0.129 0.000 2.633 100 Y HA 0.820 5.372 4.550 0.003 0.000 0.339 100 Y C -0.765 175.220 175.900 0.141 0.000 1.045 100 Y CA -1.641 56.563 58.100 0.175 0.000 1.098 100 Y CB 1.405 40.046 38.460 0.301 0.000 1.296 100 Y HN 0.520 nan 8.280 nan 0.000 0.494 101 D N 1.957 122.520 120.400 0.273 0.000 2.329 101 D HA 0.173 4.815 4.640 0.004 0.000 0.232 101 D C 0.962 177.398 176.300 0.226 0.000 1.088 101 D CA -0.619 53.465 54.000 0.140 0.000 0.835 101 D CB 1.118 42.005 40.800 0.146 0.000 1.078 101 D HN 0.792 nan 8.370 nan 0.000 0.495 102 I N 1.476 122.103 120.570 0.094 0.000 2.850 102 I HA -0.121 4.051 4.170 0.004 0.000 0.266 102 I C 1.314 177.490 176.117 0.097 0.000 1.257 102 I CA 1.252 62.636 61.300 0.140 0.000 1.465 102 I CB -0.454 37.577 38.000 0.052 0.000 1.091 102 I HN 0.307 nan 8.210 nan 0.000 0.467 103 T N -3.275 111.331 114.554 0.087 0.000 3.086 103 T HA 0.111 4.463 4.350 0.004 0.000 0.250 103 T C 0.470 175.221 174.700 0.085 0.000 1.074 103 T CA -0.195 61.945 62.100 0.067 0.000 0.988 103 T CB -0.191 68.708 68.868 0.052 0.000 0.988 103 T HN 0.359 nan 8.240 nan 0.000 0.530 104 D N 1.101 121.577 120.400 0.126 0.000 2.420 104 D HA 0.238 4.880 4.640 0.004 0.000 0.255 104 D C 0.854 177.256 176.300 0.169 0.000 1.185 104 D CA -0.257 53.823 54.000 0.134 0.000 0.904 104 D CB 1.842 42.727 40.800 0.142 0.000 1.102 104 D HN 0.153 nan 8.370 nan 0.000 0.534 105 E N 3.401 123.679 120.200 0.130 0.000 2.114 105 E HA -0.252 4.100 4.350 0.004 0.000 0.199 105 E C 1.764 178.474 176.600 0.182 0.000 1.008 105 E CA 1.570 58.059 56.400 0.149 0.000 0.810 105 E CB 0.085 29.845 29.700 0.101 0.000 0.739 105 E HN 0.463 nan 8.360 nan 0.000 0.456 106 R N -0.471 120.113 120.500 0.139 0.000 2.091 106 R HA -0.156 4.186 4.340 0.004 0.000 0.238 106 R C 2.344 178.737 176.300 0.155 0.000 1.136 106 R CA 2.228 58.400 56.100 0.121 0.000 0.959 106 R CB -0.696 29.663 30.300 0.098 0.000 0.856 106 R HN 0.476 nan 8.270 nan 0.000 0.437 107 T N -1.896 112.785 114.554 0.213 0.000 2.915 107 T HA -0.153 4.200 4.350 0.004 0.000 0.269 107 T C 1.605 176.490 174.700 0.307 0.000 1.071 107 T CA 1.011 63.278 62.100 0.278 0.000 1.132 107 T CB -0.372 68.679 68.868 0.306 0.000 0.878 107 T HN 0.299 nan 8.240 nan 0.000 0.479 108 F N 2.350 122.336 119.950 0.059 0.000 2.149 108 F HA 0.107 4.636 4.527 0.003 0.000 0.294 108 F C 2.425 178.145 175.800 -0.133 0.000 1.095 108 F CA 1.232 59.098 58.000 -0.223 0.000 1.276 108 F CB -0.784 37.991 39.000 -0.374 0.000 1.023 108 F HN 0.091 nan 8.300 nan 0.000 0.480 109 T N 0.900 115.398 114.554 -0.093 0.000 2.759 109 T HA -0.186 4.166 4.350 0.004 0.000 0.269 109 T C 1.597 176.212 174.700 -0.142 0.000 1.042 109 T CA 1.599 63.595 62.100 -0.172 0.000 1.140 109 T CB -0.379 68.470 68.868 -0.032 0.000 0.864 109 T HN 0.214 nan 8.240 nan 0.000 0.455 110 N N 1.126 119.812 118.700 -0.023 0.000 2.520 110 N HA 0.042 4.784 4.740 0.004 0.000 0.185 110 N C 1.587 177.149 175.510 0.087 0.000 1.068 110 N CA 0.255 53.309 53.050 0.007 0.000 0.911 110 N CB -0.279 38.260 38.487 0.087 0.000 0.961 110 N HN 0.314 nan 8.380 nan 0.000 0.446 111 I N 1.387 122.005 120.570 0.079 0.000 2.264 111 I HA -0.241 3.931 4.170 0.004 0.000 0.248 111 I C 1.943 178.135 176.117 0.125 0.000 1.111 111 I CA 1.128 62.530 61.300 0.171 0.000 1.382 111 I CB -0.526 37.453 38.000 -0.036 0.000 1.060 111 I HN 0.159 nan 8.210 nan 0.000 0.418 112 K N -0.079 120.300 120.400 -0.035 0.000 2.097 112 K HA -0.202 4.120 4.320 0.004 0.000 0.206 112 K C 2.110 178.757 176.600 0.078 0.000 1.049 112 K CA 0.962 57.250 56.287 0.001 0.000 0.933 112 K CB -0.049 32.400 32.500 -0.086 0.000 0.717 112 K HN 0.275 nan 8.250 nan 0.000 0.442 113 Q N -0.299 119.490 119.800 -0.019 0.000 2.083 113 Q HA -0.128 4.214 4.340 0.004 0.000 0.198 113 Q C 1.807 177.767 176.000 -0.067 0.000 0.969 113 Q CA 1.450 57.189 55.803 -0.107 0.000 0.838 113 Q CB -0.174 28.399 28.738 -0.275 0.000 0.900 113 Q HN 0.421 nan 8.270 nan 0.000 0.436 114 W N -0.333 121.018 121.300 0.084 0.000 2.358 114 W HA -0.210 4.452 4.660 0.003 0.000 0.303 114 W C 2.047 178.639 176.519 0.122 0.000 1.208 114 W CA 0.615 58.023 57.345 0.104 0.000 1.274 114 W CB -0.553 28.977 29.460 0.118 0.000 1.138 114 W HN 0.149 nan 8.180 nan 0.000 0.515 115 F N 1.705 121.792 119.950 0.229 0.000 2.126 115 F HA -0.232 4.298 4.527 0.004 0.000 0.299 115 F C 2.440 178.279 175.800 0.064 0.000 1.096 115 F CA 2.210 60.282 58.000 0.120 0.000 1.255 115 F CB -0.584 38.452 39.000 0.061 0.000 0.997 115 F HN -0.250 nan 8.300 nan 0.000 0.479 116 K N -0.546 119.915 120.400 0.102 0.000 2.026 116 K HA -0.155 4.168 4.320 0.004 0.000 0.208 116 K C 1.970 178.535 176.600 -0.059 0.000 1.048 116 K CA 2.024 58.296 56.287 -0.025 0.000 0.929 116 K CB -0.469 32.047 32.500 0.028 0.000 0.713 116 K HN 0.239 nan 8.250 nan 0.000 0.439 117 T N 0.854 115.431 114.554 0.039 0.000 2.720 117 T HA -0.126 4.227 4.350 0.004 0.000 0.268 117 T C 1.889 176.642 174.700 0.089 0.000 1.037 117 T CA 1.486 63.674 62.100 0.147 0.000 1.144 117 T CB -0.197 68.771 68.868 0.166 0.000 0.864 117 T HN 0.011 nan 8.240 nan 0.000 0.444 118 V N 2.448 122.345 119.914 -0.028 0.000 2.295 118 V HA -0.170 3.952 4.120 0.004 0.000 0.246 118 V C 2.491 178.356 176.094 -0.381 0.000 1.049 118 V CA 1.460 63.592 62.300 -0.280 0.000 1.024 118 V CB -0.549 31.202 31.823 -0.121 0.000 0.648 118 V HN 0.502 nan 8.190 nan 0.000 0.447 119 N N -0.068 118.391 118.700 -0.401 0.000 2.223 119 N HA -0.157 4.586 4.740 0.004 0.000 0.185 119 N C 1.759 177.074 175.510 -0.325 0.000 1.016 119 N CA 1.269 54.074 53.050 -0.409 0.000 0.863 119 N CB -0.051 38.117 38.487 -0.531 0.000 0.983 119 N HN 0.624 nan 8.380 nan 0.000 0.429 120 E N -0.919 119.083 120.200 -0.331 0.000 2.385 120 E HA -0.040 4.312 4.350 0.004 0.000 0.194 120 E C 0.530 176.709 176.600 -0.702 0.000 1.013 120 E CA 0.514 56.631 56.400 -0.472 0.000 0.866 120 E CB 0.204 29.599 29.700 -0.508 0.000 0.832 120 E HN 0.541 nan 8.360 nan 0.000 0.500 121 H N -1.337 117.574 119.070 -0.264 0.000 3.457 121 H HA 0.336 4.894 4.556 0.004 0.000 0.255 121 H C 0.242 175.366 175.328 -0.341 0.000 1.082 121 H CA 0.183 56.087 56.048 -0.239 0.000 1.189 121 H CB 0.816 30.503 29.762 -0.125 0.000 1.511 121 H HN 0.013 nan 8.280 nan 0.000 0.527 122 A N 0.623 123.182 122.820 -0.434 0.000 2.240 122 A HA 0.236 4.558 4.320 0.004 0.000 0.292 122 A C 0.332 177.820 177.584 -0.159 0.000 1.121 122 A CA -0.599 51.239 52.037 -0.332 0.000 0.851 122 A CB 0.337 19.091 19.000 -0.410 0.000 1.167 122 A HN 0.349 nan 8.150 nan 0.000 0.503 123 N N -0.137 118.509 118.700 -0.090 0.000 2.508 123 N HA -0.025 4.717 4.740 0.004 0.000 0.264 123 N C 0.047 175.510 175.510 -0.077 0.000 1.216 123 N CA -0.160 52.850 53.050 -0.066 0.000 0.943 123 N CB 0.683 39.146 38.487 -0.040 0.000 1.113 123 N HN 0.526 nan 8.380 nan 0.000 0.447 124 D N 2.547 122.906 120.400 -0.068 0.000 2.123 124 D HA -0.183 4.459 4.640 0.004 0.000 0.196 124 D C 0.859 177.132 176.300 -0.045 0.000 0.992 124 D CA 1.574 55.536 54.000 -0.063 0.000 0.833 124 D CB 0.120 40.890 40.800 -0.050 0.000 0.954 124 D HN 0.611 nan 8.370 nan 0.000 0.455 125 E N 0.747 120.927 120.200 -0.033 0.000 2.347 125 E HA 0.096 4.448 4.350 0.004 0.000 0.196 125 E C 0.402 176.993 176.600 -0.016 0.000 1.008 125 E CA 0.043 56.431 56.400 -0.020 0.000 0.852 125 E CB -0.280 29.411 29.700 -0.016 0.000 0.783 125 E HN 0.238 nan 8.360 nan 0.000 0.505 126 A N 1.219 124.025 122.820 -0.024 0.000 2.567 126 A HA 0.005 4.328 4.320 0.004 0.000 0.240 126 A C 0.316 177.900 177.584 0.000 0.000 1.053 126 A CA 0.063 52.092 52.037 -0.013 0.000 0.755 126 A CB 0.005 18.991 19.000 -0.023 0.000 0.978 126 A HN 0.052 nan 8.150 nan 0.000 0.507 127 Q N 1.780 121.588 119.800 0.014 0.000 2.274 127 Q HA 0.580 4.922 4.340 0.004 0.000 0.256 127 Q C -1.189 174.836 176.000 0.041 0.000 0.927 127 Q CA -0.142 55.678 55.803 0.028 0.000 0.939 127 Q CB 0.869 29.621 28.738 0.023 0.000 1.201 127 Q HN 0.569 nan 8.270 nan 0.000 0.426 128 L N 3.724 124.989 121.223 0.070 0.000 2.358 128 L HA 0.699 5.041 4.340 0.004 0.000 0.268 128 L C -1.033 175.891 176.870 0.090 0.000 1.032 128 L CA -0.707 54.193 54.840 0.099 0.000 0.805 128 L CB 1.625 43.791 42.059 0.179 0.000 1.253 128 L HN 0.781 nan 8.230 nan 0.000 0.452 129 L N 1.804 123.078 121.223 0.084 0.000 2.526 129 L HA 0.589 4.931 4.340 0.004 0.000 0.263 129 L C -1.857 175.070 176.870 0.095 0.000 0.943 129 L CA -0.453 54.425 54.840 0.063 0.000 0.859 129 L CB 1.810 43.858 42.059 -0.019 0.000 1.313 129 L HN 0.418 nan 8.230 nan 0.000 0.406 130 L N 5.496 126.818 121.223 0.166 0.000 2.275 130 L HA 0.781 5.123 4.340 0.004 0.000 0.288 130 L C -1.172 175.822 176.870 0.207 0.000 1.046 130 L CA -0.103 54.901 54.840 0.274 0.000 0.805 130 L CB 1.570 43.888 42.059 0.432 0.000 1.193 130 L HN 0.466 nan 8.230 nan 0.000 0.426 131 V N 4.492 124.466 119.914 0.100 0.000 2.487 131 V HA 0.649 4.771 4.120 0.004 0.000 0.298 131 V C 0.450 176.361 176.094 -0.304 0.000 1.028 131 V CA -0.484 61.732 62.300 -0.141 0.000 0.860 131 V CB 1.553 33.264 31.823 -0.187 0.000 0.991 131 V HN 0.893 nan 8.190 nan 0.000 0.427 132 G N 2.855 111.374 108.800 -0.470 0.000 2.428 132 G HA2 0.438 4.400 3.960 0.004 0.000 0.320 132 G HA3 0.438 4.400 3.960 0.004 0.000 0.320 132 G C -0.474 174.148 174.900 -0.463 0.000 1.098 132 G CA -0.326 44.246 45.100 -0.881 0.000 0.984 132 G HN 0.613 nan 8.290 nan 0.000 0.444 133 N N 1.154 119.623 118.700 -0.385 0.000 2.476 133 N HA 0.352 5.094 4.740 0.004 0.000 0.276 133 N C 0.513 175.953 175.510 -0.116 0.000 1.204 133 N CA -0.563 52.374 53.050 -0.188 0.000 0.974 133 N CB 0.621 39.039 38.487 -0.114 0.000 1.204 133 N HN 0.501 nan 8.380 nan 0.000 0.543 134 K N -0.931 119.425 120.400 -0.075 0.000 3.218 134 K HA -0.149 4.173 4.320 0.004 0.000 0.276 134 K C 0.297 176.865 176.600 -0.053 0.000 1.173 134 K CA 0.744 57.002 56.287 -0.049 0.000 0.812 134 K CB -2.374 30.121 32.500 -0.009 0.000 1.275 134 K HN 0.644 nan 8.250 nan 0.000 0.504 135 S N 0.035 115.693 115.700 -0.071 0.000 2.547 135 S HA -0.119 4.354 4.470 0.004 0.000 0.235 135 S C 0.844 175.414 174.600 -0.049 0.000 0.980 135 S CA 0.831 58.997 58.200 -0.056 0.000 0.941 135 S CB -0.363 62.796 63.200 -0.069 0.000 0.763 135 S HN 0.498 nan 8.310 nan 0.000 0.532 139 T N -0.089 114.471 114.554 0.009 0.000 3.317 139 T HA 0.133 4.486 4.350 0.004 0.000 0.250 139 T C 0.960 175.670 174.700 0.017 0.000 1.106 139 T CA -0.208 61.901 62.100 0.015 0.000 0.986 139 T CB 0.027 68.907 68.868 0.020 0.000 1.010 139 T HN 0.021 nan 8.240 nan 0.000 0.560 140 R N 1.565 122.072 120.500 0.012 0.000 2.638 140 R HA 0.136 4.479 4.340 0.004 0.000 0.268 140 R C 0.898 177.202 176.300 0.008 0.000 1.006 140 R CA 0.652 56.759 56.100 0.012 0.000 1.088 140 R CB 0.506 30.809 30.300 0.006 0.000 0.950 140 R HN 0.300 nan 8.270 nan 0.000 0.419 141 V N 1.171 121.088 119.914 0.006 0.000 3.485 141 V HA 0.244 4.366 4.120 0.004 0.000 0.280 141 V C -0.145 175.921 176.094 -0.047 0.000 1.495 141 V CA -0.303 61.993 62.300 -0.007 0.000 1.018 141 V CB 0.909 32.739 31.823 0.011 0.000 0.818 141 V HN 0.315 nan 8.190 nan 0.000 0.436 142 V N 3.192 123.064 119.914 -0.071 0.000 2.347 142 V HA 0.542 4.664 4.120 0.004 0.000 0.280 142 V C 0.752 176.768 176.094 -0.131 0.000 1.021 142 V CA 0.357 62.532 62.300 -0.208 0.000 0.847 142 V CB 1.280 32.892 31.823 -0.352 0.000 0.990 142 V HN 0.646 nan 8.190 nan 0.000 0.444 143 T N 2.408 116.878 114.554 -0.139 0.000 2.868 143 T HA 0.477 4.829 4.350 0.004 0.000 0.292 143 T C 1.413 176.090 174.700 -0.039 0.000 1.028 143 T CA 0.136 62.197 62.100 -0.064 0.000 1.059 143 T CB 1.621 70.457 68.868 -0.053 0.000 0.991 143 T HN 0.741 nan 8.240 nan 0.000 0.531 144 A N 1.206 124.048 122.820 0.037 0.000 1.933 144 A HA -0.078 4.245 4.320 0.004 0.000 0.218 144 A C 2.018 179.615 177.584 0.022 0.000 1.175 144 A CA 1.653 53.770 52.037 0.133 0.000 0.628 144 A CB -0.994 18.099 19.000 0.154 0.000 0.814 144 A HN 0.902 nan 8.150 nan 0.000 0.444 145 D N -0.406 119.983 120.400 -0.019 0.000 2.117 145 D HA -0.153 4.490 4.640 0.004 0.000 0.197 145 D C 2.195 178.429 176.300 -0.111 0.000 0.987 145 D CA 1.438 55.407 54.000 -0.053 0.000 0.829 145 D CB -0.382 40.398 40.800 -0.033 0.000 0.961 145 D HN 0.629 nan 8.370 nan 0.000 0.460 146 Q N -0.076 119.645 119.800 -0.131 0.000 2.050 146 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 146 Q C 2.310 178.218 176.000 -0.153 0.000 0.980 146 Q CA 1.382 57.105 55.803 -0.133 0.000 0.840 146 Q CB -0.308 28.283 28.738 -0.244 0.000 0.898 146 Q HN 0.297 nan 8.270 nan 0.000 0.424 147 G N 0.966 109.566 108.800 -0.333 0.000 2.418 147 G HA2 -0.278 3.685 3.960 0.004 0.000 0.217 147 G HA3 -0.278 3.685 3.960 0.004 0.000 0.217 147 G C 1.062 175.312 174.900 -1.084 0.000 1.158 147 G CA 0.805 45.567 45.100 -0.563 0.000 0.771 147 G HN 0.325 nan 8.290 nan 0.000 0.545 148 E N 0.463 120.083 120.200 -0.967 0.000 2.110 148 E HA -0.034 4.318 4.350 0.004 0.000 0.193 148 E C 2.887 179.322 176.600 -0.274 0.000 0.988 148 E CA 0.776 56.840 56.400 -0.560 0.000 0.804 148 E CB -0.162 29.435 29.700 -0.171 0.000 0.745 148 E HN 0.423 nan 8.360 nan 0.000 0.458 149 A N 0.998 123.698 122.820 -0.199 0.000 1.898 149 A HA -0.150 4.172 4.320 0.004 0.000 0.216 149 A C 2.136 179.651 177.584 -0.115 0.000 1.181 149 A CA 0.957 52.927 52.037 -0.112 0.000 0.620 149 A CB -0.445 18.514 19.000 -0.068 0.000 0.819 149 A HN 0.227 nan 8.150 nan 0.000 0.442 150 L N -0.230 120.923 121.223 -0.118 0.000 2.056 150 L HA 0.006 4.348 4.340 0.004 0.000 0.207 150 L C 2.653 179.423 176.870 -0.166 0.000 1.078 150 L CA 2.086 56.836 54.840 -0.151 0.000 0.749 150 L CB -0.870 41.083 42.059 -0.176 0.000 0.901 150 L HN 0.334 nan 8.230 nan 0.000 0.433 151 A N -0.445 122.287 122.820 -0.146 0.000 1.883 151 A HA -0.299 4.023 4.320 0.004 0.000 0.217 151 A C 2.474 180.016 177.584 -0.071 0.000 1.186 151 A CA 2.162 54.160 52.037 -0.064 0.000 0.624 151 A CB -0.677 18.341 19.000 0.029 0.000 0.822 151 A HN 0.513 nan 8.150 nan 0.000 0.444 152 K N -0.376 119.978 120.400 -0.076 0.000 2.057 152 K HA -0.211 4.112 4.320 0.004 0.000 0.207 152 K C 2.118 178.670 176.600 -0.080 0.000 1.049 152 K CA 1.700 57.953 56.287 -0.056 0.000 0.931 152 K CB -0.191 32.279 32.500 -0.049 0.000 0.714 152 K HN 0.640 nan 8.250 nan 0.000 0.440 153 E N 0.449 120.581 120.200 -0.113 0.000 2.110 153 E HA -0.181 4.171 4.350 0.004 0.000 0.193 153 E C 1.796 178.283 176.600 -0.189 0.000 0.988 153 E CA 1.004 57.325 56.400 -0.132 0.000 0.804 153 E CB 0.032 29.644 29.700 -0.146 0.000 0.745 153 E HN 0.358 nan 8.360 nan 0.000 0.458 154 L N -0.703 120.356 121.223 -0.273 0.000 2.492 154 L HA 0.166 4.508 4.340 0.004 0.000 0.223 154 L C 1.369 178.112 176.870 -0.211 0.000 1.132 154 L CA 0.424 54.983 54.840 -0.469 0.000 0.850 154 L CB 0.122 41.722 42.059 -0.766 0.000 0.966 154 L HN 0.389 nan 8.230 nan 0.000 0.454 155 G N 1.747 110.490 108.800 -0.095 0.000 2.182 155 G HA2 -0.254 3.708 3.960 0.004 0.000 0.248 155 G HA3 -0.254 3.708 3.960 0.004 0.000 0.248 155 G C 0.050 174.971 174.900 0.034 0.000 1.042 155 G CA 0.481 45.575 45.100 -0.009 0.000 0.775 155 G HN 0.455 nan 8.290 nan 0.000 0.501 156 I N -3.286 117.303 120.570 0.032 0.000 2.934 156 I HA 0.822 4.995 4.170 0.004 0.000 0.306 156 I C -2.256 173.916 176.117 0.093 0.000 1.110 156 I CA -3.213 58.133 61.300 0.077 0.000 1.019 156 I CB 2.205 40.273 38.000 0.114 0.000 1.227 156 I HN -0.079 nan 8.210 nan 0.000 0.434 157 P HA 0.191 nan 4.420 nan 0.000 0.272 157 P C -1.359 176.059 177.300 0.196 0.000 1.230 157 P CA 0.261 63.430 63.100 0.114 0.000 0.788 157 P CB 0.788 32.525 31.700 0.063 0.000 0.949 158 F N 1.734 121.698 119.950 0.023 0.000 2.565 158 F HA 0.663 5.192 4.527 0.003 0.000 0.313 158 F C -1.131 174.675 175.800 0.011 0.000 1.091 158 F CA -1.090 56.932 58.000 0.036 0.000 0.915 158 F CB 1.279 40.316 39.000 0.061 0.000 1.208 158 F HN 0.140 nan 8.300 nan 0.000 0.453 159 I N 4.278 124.300 120.570 -0.912 0.000 2.692 159 I HA 0.276 4.449 4.170 0.004 0.000 0.293 159 I C -1.201 174.353 176.117 -0.939 0.000 1.200 159 I CA -0.700 60.145 61.300 -0.758 0.000 1.036 159 I CB 2.478 40.256 38.000 -0.370 0.000 1.258 159 I HN 0.510 nan 8.210 nan 0.000 0.421 160 E N 3.791 123.591 120.200 -0.666 0.000 2.191 160 E HA 0.591 4.943 4.350 0.004 0.000 0.278 160 E C -0.948 175.497 176.600 -0.259 0.000 0.972 160 E CA -0.407 55.739 56.400 -0.424 0.000 0.804 160 E CB 2.252 31.811 29.700 -0.235 0.000 1.110 160 E HN 0.666 nan 8.360 nan 0.000 0.394 161 S N 1.097 116.670 115.700 -0.212 0.000 2.697 161 S HA 0.626 5.098 4.470 0.004 0.000 0.289 161 S C -0.717 173.816 174.600 -0.111 0.000 1.149 161 S CA -0.868 57.247 58.200 -0.142 0.000 0.850 161 S CB 2.006 65.128 63.200 -0.129 0.000 1.151 161 S HN 0.245 nan 8.310 nan 0.000 0.491 162 S N -0.331 115.318 115.700 -0.086 0.000 2.673 162 S HA 0.596 5.068 4.470 0.004 0.000 0.256 162 S C 0.618 175.158 174.600 -0.100 0.000 1.141 162 S CA -0.133 58.006 58.200 -0.102 0.000 1.109 162 S CB 0.545 63.675 63.200 -0.117 0.000 1.101 162 S HN 1.266 nan 8.310 nan 0.000 0.471 163 A N 4.749 127.529 122.820 -0.067 0.000 1.972 163 A HA -0.029 4.293 4.320 0.004 0.000 0.219 163 A C 1.999 179.423 177.584 -0.268 0.000 1.169 163 A CA 1.652 53.691 52.037 0.003 0.000 0.635 163 A CB -0.428 18.692 19.000 0.200 0.000 0.810 163 A HN 0.792 nan 8.150 nan 0.000 0.446 164 K N -0.090 119.887 120.400 -0.706 0.000 2.026 164 K HA -0.116 4.206 4.320 0.004 0.000 0.208 164 K C 1.106 177.363 176.600 -0.571 0.000 1.048 164 K CA 1.800 57.293 56.287 -1.324 0.000 0.929 164 K CB -0.237 31.638 32.500 -1.042 0.000 0.713 164 K HN 0.616 nan 8.250 nan 0.000 0.439 165 N N 0.633 119.145 118.700 -0.312 0.000 2.268 165 N HA -0.047 4.696 4.740 0.004 0.000 0.204 165 N C -0.891 174.561 175.510 -0.097 0.000 1.124 165 N CA 0.028 52.978 53.050 -0.168 0.000 0.838 165 N CB 0.464 38.876 38.487 -0.126 0.000 0.994 165 N HN 0.182 nan 8.380 nan 0.000 0.489 166 D N 1.686 122.035 120.400 -0.084 0.000 2.697 166 D HA -0.206 4.436 4.640 0.004 0.000 0.238 166 D C -1.186 175.107 176.300 -0.011 0.000 1.152 166 D CA 0.837 54.829 54.000 -0.013 0.000 0.666 166 D CB -1.025 39.781 40.800 0.011 0.000 1.037 166 D HN 0.287 nan 8.370 nan 0.000 0.423 167 D N 0.957 121.338 120.400 -0.032 0.000 2.349 167 D HA 0.215 4.857 4.640 0.004 0.000 0.232 167 D C 0.632 176.911 176.300 -0.034 0.000 1.071 167 D CA -0.326 53.652 54.000 -0.036 0.000 0.832 167 D CB 0.286 41.052 40.800 -0.056 0.000 1.086 167 D HN 0.194 nan 8.370 nan 0.000 0.504 168 N N 2.565 121.251 118.700 -0.023 0.000 2.753 168 N HA -0.174 4.569 4.740 0.004 0.000 0.251 168 N C 1.358 176.864 175.510 -0.008 0.000 1.097 168 N CA 0.833 53.864 53.050 -0.032 0.000 0.786 168 N CB -1.328 37.109 38.487 -0.083 0.000 1.137 168 N HN 0.289 nan 8.380 nan 0.000 0.566 169 V N 0.589 120.538 119.914 0.058 0.000 2.323 169 V HA -0.168 3.955 4.120 0.004 0.000 0.244 169 V C 2.059 178.295 176.094 0.237 0.000 1.041 169 V CA 1.844 64.227 62.300 0.139 0.000 1.025 169 V CB -0.178 31.774 31.823 0.216 0.000 0.656 169 V HN 0.403 nan 8.190 nan 0.000 0.451 170 N N 0.279 119.160 118.700 0.302 0.000 2.166 170 N HA -0.213 4.529 4.740 0.004 0.000 0.186 170 N C 1.890 177.621 175.510 0.367 0.000 1.019 170 N CA 1.536 54.867 53.050 0.468 0.000 0.856 170 N CB -0.270 38.458 38.487 0.402 0.000 0.993 170 N HN 0.682 nan 8.380 nan 0.000 0.426 171 E N 1.172 121.461 120.200 0.149 0.000 2.118 171 E HA -0.136 4.216 4.350 0.004 0.000 0.195 171 E C 1.962 178.568 176.600 0.009 0.000 0.992 171 E CA 0.652 57.097 56.400 0.076 0.000 0.804 171 E CB -0.044 29.651 29.700 -0.009 0.000 0.741 171 E HN 0.300 nan 8.360 nan 0.000 0.458 172 I N 0.085 120.576 120.570 -0.131 0.000 2.099 172 I HA -0.307 3.866 4.170 0.004 0.000 0.239 172 I C 2.055 177.887 176.117 -0.475 0.000 1.066 172 I CA 1.449 62.515 61.300 -0.390 0.000 1.324 172 I CB -0.392 37.197 38.000 -0.686 0.000 1.037 172 I HN 0.146 nan 8.210 nan 0.000 0.401 173 F N -0.160 119.623 119.950 -0.278 0.000 2.186 173 F HA -0.144 4.385 4.527 0.004 0.000 0.299 173 F C 2.192 177.866 175.800 -0.211 0.000 1.090 173 F CA 1.282 59.053 58.000 -0.383 0.000 1.307 173 F CB -0.820 37.574 39.000 -1.010 0.000 1.019 173 F HN -0.091 nan 8.300 nan 0.000 0.489 174 F N 0.209 120.187 119.950 0.046 0.000 2.146 174 F HA -0.156 4.373 4.527 0.004 0.000 0.298 174 F C 2.494 178.305 175.800 0.019 0.000 1.096 174 F CA 1.620 59.662 58.000 0.069 0.000 1.275 174 F CB -1.330 37.721 39.000 0.085 0.000 1.008 174 F HN -0.165 nan 8.300 nan 0.000 0.480 175 T N 0.579 115.222 114.554 0.150 0.000 2.708 175 T HA -0.209 4.143 4.350 0.004 0.000 0.266 175 T C 1.984 176.697 174.700 0.022 0.000 1.037 175 T CA 1.418 63.556 62.100 0.063 0.000 1.146 175 T CB -0.631 68.241 68.868 0.006 0.000 0.865 175 T HN 0.091 nan 8.240 nan 0.000 0.435 176 L N 1.335 122.541 121.223 -0.028 0.000 2.046 176 L HA 0.093 4.435 4.340 0.004 0.000 0.208 176 L C 2.591 179.458 176.870 -0.005 0.000 1.077 176 L CA 1.794 56.614 54.840 -0.034 0.000 0.747 176 L CB -1.022 40.985 42.059 -0.087 0.000 0.896 176 L HN 0.229 nan 8.230 nan 0.000 0.432 177 A N -0.634 122.182 122.820 -0.006 0.000 1.902 177 A HA -0.230 4.092 4.320 0.004 0.000 0.217 177 A C 2.306 179.899 177.584 0.016 0.000 1.181 177 A CA 1.941 53.974 52.037 -0.006 0.000 0.623 177 A CB -0.478 18.487 19.000 -0.058 0.000 0.818 177 A HN 0.517 nan 8.150 nan 0.000 0.443 178 K N -0.410 120.014 120.400 0.040 0.000 2.097 178 K HA 0.017 4.339 4.320 0.004 0.000 0.205 178 K C 1.799 178.420 176.600 0.035 0.000 1.050 178 K CA 1.221 57.538 56.287 0.050 0.000 0.938 178 K CB -0.344 32.201 32.500 0.075 0.000 0.718 178 K HN 0.445 nan 8.250 nan 0.000 0.442 179 L N 0.767 122.008 121.223 0.029 0.000 2.093 179 L HA -0.146 4.196 4.340 0.004 0.000 0.208 179 L C 2.280 179.162 176.870 0.020 0.000 1.085 179 L CA 0.972 55.827 54.840 0.024 0.000 0.755 179 L CB -0.294 41.779 42.059 0.022 0.000 0.904 179 L HN 0.163 nan 8.230 nan 0.000 0.435 180 I N -0.735 119.845 120.570 0.016 0.000 2.252 180 I HA -0.279 3.893 4.170 0.004 0.000 0.245 180 I C 2.647 178.772 176.117 0.013 0.000 1.102 180 I CA 0.945 62.253 61.300 0.013 0.000 1.385 180 I CB -0.111 37.896 38.000 0.011 0.000 1.064 180 I HN 0.266 nan 8.210 nan 0.000 0.414 181 Q N 1.190 120.999 119.800 0.016 0.000 2.084 181 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 181 Q C 2.016 178.026 176.000 0.017 0.000 0.978 181 Q CA 1.817 57.630 55.803 0.016 0.000 0.844 181 Q CB -0.204 28.547 28.738 0.021 0.000 0.898 181 Q HN 0.412 nan 8.270 nan 0.000 0.426 182 E N -0.134 120.078 120.200 0.020 0.000 2.097 182 E HA -0.227 4.125 4.350 0.004 0.000 0.196 182 E C 1.440 178.049 176.600 0.015 0.000 1.000 182 E CA 1.281 57.692 56.400 0.020 0.000 0.804 182 E CB 0.021 29.734 29.700 0.023 0.000 0.740 182 E HN 0.284 nan 8.360 nan 0.000 0.454 183 K N -0.151 120.258 120.400 0.014 0.000 2.439 183 K HA 0.020 4.342 4.320 0.004 0.000 0.197 183 K C 0.809 177.414 176.600 0.008 0.000 1.041 183 K CA 0.207 56.501 56.287 0.011 0.000 0.970 183 K CB 0.173 32.680 32.500 0.010 0.000 0.773 183 K HN 0.192 nan 8.250 nan 0.000 0.479 184 I N 0.000 120.575 120.570 0.008 0.000 2.984 184 I HA 0.000 4.172 4.170 0.004 0.000 0.288 184 I CA 0.000 61.304 61.300 0.006 0.000 1.566 184 I CB 0.000 38.004 38.000 0.006 0.000 1.214 184 I HN 0.000 nan 8.210 nan 0.000 0.494