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 2h1d_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.600 174.600 0.001 0.000 1.055 40 S CA 0.000 58.203 58.200 0.004 0.000 1.107 40 S CB 0.000 63.204 63.200 0.007 0.000 0.593 41 D N 2.467 122.856 120.400 -0.018 0.000 2.390 41 D HA 0.462 5.100 4.640 -0.004 0.000 0.249 41 D C 0.222 176.491 176.300 -0.052 0.000 1.144 41 D CA 0.214 54.200 54.000 -0.023 0.000 0.880 41 D CB 1.175 41.957 40.800 -0.030 0.000 1.182 41 D HN 0.637 nan 8.370 nan 0.000 0.451 42 A N 4.105 126.913 122.820 -0.021 0.000 2.396 42 A HA 0.401 4.719 4.320 -0.004 0.000 0.279 42 A C -2.091 175.444 177.584 -0.083 0.000 1.165 42 A CA -1.170 50.848 52.037 -0.032 0.000 0.824 42 A CB -0.099 18.981 19.000 0.133 0.000 1.100 42 A HN 0.312 nan 8.150 nan 0.000 0.516 43 P HA -0.023 nan 4.420 nan 0.000 0.261 43 P C -0.023 177.328 177.300 0.086 0.000 1.173 43 P CA 0.221 63.201 63.100 -0.201 0.000 0.760 43 P CB 0.350 31.798 31.700 -0.419 0.000 0.783 44 N N 2.404 121.150 118.700 0.077 0.000 2.424 44 N HA 0.509 5.247 4.740 -0.004 0.000 0.257 44 N C -0.803 174.833 175.510 0.210 0.000 1.250 44 N CA -0.062 53.030 53.050 0.070 0.000 0.946 44 N CB 0.175 38.654 38.487 -0.014 0.000 1.175 44 N HN 0.333 nan 8.380 nan 0.000 0.477 45 F N -1.447 118.554 119.950 0.084 0.000 2.741 45 F HA 0.653 5.179 4.527 -0.002 0.000 0.311 45 F C -1.870 173.963 175.800 0.056 0.000 1.149 45 F CA -1.169 56.880 58.000 0.083 0.000 0.930 45 F CB 0.694 39.773 39.000 0.131 0.000 1.312 45 F HN 0.105 nan 8.300 nan 0.000 0.450 46 V N 2.762 122.826 119.914 0.250 0.000 2.577 46 V HA 0.732 4.850 4.120 -0.004 0.000 0.303 46 V C -0.654 175.595 176.094 0.259 0.000 1.042 46 V CA -0.561 61.823 62.300 0.140 0.000 0.872 46 V CB 1.492 33.355 31.823 0.067 0.000 0.998 46 V HN 0.882 nan 8.190 nan 0.000 0.423 47 L N 2.462 123.836 121.223 0.252 0.000 2.491 47 L HA 0.637 4.975 4.340 -0.004 0.000 0.254 47 L C -0.654 176.302 176.870 0.144 0.000 1.048 47 L CA -0.685 54.283 54.840 0.214 0.000 0.855 47 L CB 3.191 45.410 42.059 0.266 0.000 1.466 47 L HN 0.578 nan 8.230 nan 0.000 0.409 48 E N 0.718 120.983 120.200 0.109 0.000 2.179 48 E HA 0.230 4.578 4.350 -0.004 0.000 0.275 48 E C -1.418 175.238 176.600 0.094 0.000 0.945 48 E CA -0.736 55.717 56.400 0.088 0.000 0.792 48 E CB 2.019 31.759 29.700 0.068 0.000 1.125 48 E HN 0.500 nan 8.360 nan 0.000 0.397 49 D N 0.385 120.840 120.400 0.092 0.000 2.447 49 D HA -0.051 4.587 4.640 -0.004 0.000 0.265 49 D C 1.034 177.391 176.300 0.093 0.000 1.250 49 D CA -0.335 53.726 54.000 0.100 0.000 1.046 49 D CB 0.087 40.946 40.800 0.098 0.000 1.095 49 D HN 0.377 nan 8.370 nan 0.000 0.555 50 T N -3.332 111.285 114.554 0.106 0.000 3.227 50 T HA -0.002 4.346 4.350 -0.004 0.000 0.257 50 T C 0.406 175.157 174.700 0.085 0.000 1.162 50 T CA 0.030 62.195 62.100 0.107 0.000 1.051 50 T CB -0.522 68.433 68.868 0.144 0.000 0.953 50 T HN 0.316 nan 8.240 nan 0.000 0.535 51 N N 0.550 119.293 118.700 0.072 0.000 2.200 51 N HA 0.284 5.022 4.740 -0.004 0.000 0.224 51 N C 1.390 176.928 175.510 0.047 0.000 1.179 51 N CA 0.531 53.614 53.050 0.056 0.000 0.877 51 N CB 0.919 39.438 38.487 0.054 0.000 1.072 51 N HN 0.606 nan 8.380 nan 0.000 0.519 52 G N 0.953 109.783 108.800 0.050 0.000 2.176 52 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.253 52 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.253 52 G C 0.177 175.104 174.900 0.044 0.000 0.979 52 G CA -0.077 45.049 45.100 0.044 0.000 0.641 52 G HN 0.318 nan 8.290 nan 0.000 0.530 53 K N 0.975 121.404 120.400 0.050 0.000 2.297 53 K HA 0.334 4.651 4.320 -0.004 0.000 0.286 53 K C 0.839 177.470 176.600 0.052 0.000 1.053 53 K CA -0.772 55.543 56.287 0.047 0.000 0.940 53 K CB 0.360 32.888 32.500 0.047 0.000 1.019 53 K HN 0.283 nan 8.250 nan 0.000 0.475 54 R N 5.997 126.523 120.500 0.043 0.000 2.404 54 R HA 0.078 4.416 4.340 -0.004 0.000 0.315 54 R C -0.650 175.672 176.300 0.036 0.000 1.032 54 R CA 0.197 56.322 56.100 0.043 0.000 0.992 54 R CB 0.061 30.380 30.300 0.031 0.000 0.959 54 R HN 0.553 nan 8.270 nan 0.000 0.428 55 I N 3.848 124.447 120.570 0.048 0.000 2.433 55 I HA 0.249 4.417 4.170 -0.004 0.000 0.292 55 I C -0.284 175.806 176.117 -0.044 0.000 1.001 55 I CA -0.703 60.610 61.300 0.022 0.000 1.119 55 I CB 2.012 40.051 38.000 0.065 0.000 1.289 55 I HN 0.645 nan 8.210 nan 0.000 0.438 56 E N 4.788 124.910 120.200 -0.129 0.000 2.210 56 E HA 0.222 4.570 4.350 -0.004 0.000 0.266 56 E C 0.139 176.513 176.600 -0.377 0.000 0.883 56 E CA -0.665 55.578 56.400 -0.263 0.000 0.761 56 E CB 2.139 31.751 29.700 -0.146 0.000 1.156 56 E HN 0.554 nan 8.360 nan 0.000 0.412 57 L N 3.887 124.687 121.223 -0.704 0.000 2.013 57 L HA -0.223 4.115 4.340 -0.004 0.000 0.212 57 L C 2.074 178.813 176.870 -0.218 0.000 1.073 57 L CA 2.825 57.353 54.840 -0.521 0.000 0.753 57 L CB -0.515 41.214 42.059 -0.550 0.000 0.890 57 L HN 0.757 nan 8.230 nan 0.000 0.432 58 S N -1.968 113.626 115.700 -0.176 0.000 2.423 58 S HA -0.161 4.307 4.470 -0.004 0.000 0.231 58 S C 1.635 176.194 174.600 -0.069 0.000 1.014 58 S CA 0.947 59.093 58.200 -0.090 0.000 0.965 58 S CB -0.775 62.383 63.200 -0.069 0.000 0.785 58 S HN 0.487 nan 8.310 nan 0.000 0.495 59 D N 1.796 122.147 120.400 -0.080 0.000 2.311 59 D HA 0.009 4.646 4.640 -0.004 0.000 0.212 59 D C 1.246 177.526 176.300 -0.034 0.000 0.972 59 D CA 0.715 54.685 54.000 -0.050 0.000 0.887 59 D CB -0.255 40.517 40.800 -0.046 0.000 0.915 59 D HN 0.465 nan 8.370 nan 0.000 0.497 60 L N -0.119 121.080 121.223 -0.041 0.000 2.653 60 L HA 0.126 4.464 4.340 -0.004 0.000 0.231 60 L C 0.712 177.581 176.870 -0.003 0.000 1.153 60 L CA -0.214 54.618 54.840 -0.013 0.000 0.933 60 L CB 0.091 42.145 42.059 -0.007 0.000 1.175 60 L HN -0.280 nan 8.230 nan 0.000 0.473 61 K N 0.476 120.870 120.400 -0.010 0.000 2.448 61 K HA 0.239 4.557 4.320 -0.004 0.000 0.278 61 K C 1.169 177.772 176.600 0.006 0.000 1.009 61 K CA 1.050 57.336 56.287 -0.001 0.000 0.995 61 K CB 0.563 33.060 32.500 -0.006 0.000 0.917 61 K HN 0.217 nan 8.250 nan 0.000 0.481 62 G N 2.412 111.219 108.800 0.012 0.000 2.254 62 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.225 62 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.225 62 G C -0.214 174.699 174.900 0.022 0.000 1.003 62 G CA -0.150 44.959 45.100 0.015 0.000 0.622 62 G HN 0.507 nan 8.290 nan 0.000 0.507 63 K N 0.577 120.993 120.400 0.027 0.000 2.203 63 K HA 0.590 4.908 4.320 -0.004 0.000 0.251 63 K C 0.665 177.293 176.600 0.046 0.000 0.944 63 K CA -0.190 56.120 56.287 0.039 0.000 0.829 63 K CB 1.787 34.314 32.500 0.045 0.000 1.125 63 K HN 0.328 nan 8.250 nan 0.000 0.430 64 G N 0.608 109.441 108.800 0.055 0.000 2.442 64 G HA2 0.369 4.327 3.960 -0.004 0.000 0.249 64 G HA3 0.369 4.327 3.960 -0.004 0.000 0.249 64 G C -0.708 174.238 174.900 0.077 0.000 1.263 64 G CA -0.365 44.771 45.100 0.060 0.000 0.846 64 G HN 0.291 nan 8.290 nan 0.000 0.555 65 V N 2.149 122.113 119.914 0.082 0.000 2.483 65 V HA 0.343 4.461 4.120 -0.004 0.000 0.297 65 V C -0.913 175.252 176.094 0.118 0.000 1.027 65 V CA -0.802 61.559 62.300 0.101 0.000 0.855 65 V CB 1.583 33.456 31.823 0.084 0.000 0.995 65 V HN 0.662 nan 8.190 nan 0.000 0.424 66 F N 6.377 126.301 119.950 -0.044 0.000 2.334 66 F HA 0.617 5.142 4.527 -0.004 0.000 0.365 66 F C -0.395 175.346 175.800 -0.098 0.000 1.124 66 F CA -0.720 57.230 58.000 -0.083 0.000 1.166 66 F CB 0.959 39.870 39.000 -0.147 0.000 1.355 66 F HN 0.447 nan 8.300 nan 0.000 0.532 67 L N 7.413 128.555 121.223 -0.135 0.000 2.259 67 L HA 0.361 4.699 4.340 -0.004 0.000 0.288 67 L C -0.723 176.047 176.870 -0.167 0.000 1.051 67 L CA 0.028 54.801 54.840 -0.112 0.000 0.824 67 L CB 0.427 42.457 42.059 -0.048 0.000 1.206 67 L HN 0.606 nan 8.230 nan 0.000 0.429 68 N N 4.354 122.950 118.700 -0.173 0.000 2.408 68 N HA 0.365 5.103 4.740 -0.004 0.000 0.280 68 N C -1.466 173.989 175.510 -0.091 0.000 1.002 68 N CA -0.557 52.458 53.050 -0.059 0.000 0.907 68 N CB 0.765 39.270 38.487 0.029 0.000 1.161 68 N HN 0.363 nan 8.380 nan 0.000 0.488 69 F N 4.474 124.498 119.950 0.123 0.000 2.415 69 F HA 0.505 5.029 4.527 -0.006 0.000 0.348 69 F C 0.147 176.051 175.800 0.173 0.000 1.119 69 F CA -0.601 57.469 58.000 0.116 0.000 1.069 69 F CB 0.725 39.743 39.000 0.029 0.000 1.124 69 F HN 0.368 nan 8.300 nan 0.000 0.472 70 W N 1.991 123.310 121.300 0.031 0.000 3.042 70 W HA 0.845 5.502 4.660 -0.005 0.000 0.342 70 W C -1.346 174.926 176.519 -0.411 0.000 1.240 70 W CA -1.813 55.430 57.345 -0.170 0.000 1.166 70 W CB 1.451 30.876 29.460 -0.058 0.000 1.469 70 W HN 0.773 nan 8.180 nan 0.000 0.579 71 G N -0.155 108.154 108.800 -0.819 0.000 2.696 71 G HA2 0.418 4.376 3.960 -0.004 0.000 0.295 71 G HA3 0.418 4.376 3.960 -0.004 0.000 0.295 71 G C 0.286 174.436 174.900 -1.249 0.000 1.398 71 G CA -0.055 44.137 45.100 -1.513 0.000 0.920 71 G HN 0.810 nan 8.290 nan 0.000 0.492 72 T N -2.542 111.430 114.554 -0.971 0.000 3.098 72 T HA -0.101 4.247 4.350 -0.004 0.000 0.266 72 T C 1.477 176.013 174.700 -0.273 0.000 1.145 72 T CA 1.682 63.351 62.100 -0.718 0.000 1.092 72 T CB -0.361 68.361 68.868 -0.243 0.000 0.908 72 T HN 0.801 nan 8.240 nan 0.000 0.526 73 W N 0.364 121.584 121.300 -0.133 0.000 3.290 73 W HA 0.566 5.223 4.660 -0.004 0.000 0.287 73 W C -0.400 176.100 176.519 -0.032 0.000 1.288 73 W CA -1.774 55.546 57.345 -0.042 0.000 1.725 73 W CB -0.860 28.575 29.460 -0.041 0.000 1.103 73 W HN 0.062 nan 8.180 nan 0.000 0.670 74 C N 3.901 122.947 119.300 -0.422 0.000 2.303 74 C HA 0.198 4.656 4.460 -0.004 0.000 0.341 74 C C 1.806 176.732 174.990 -0.108 0.000 1.244 74 C CA -0.615 58.271 59.018 -0.220 0.000 1.765 74 C CB 0.594 28.140 27.740 -0.324 0.000 2.379 74 C HN 0.344 nan 8.230 nan 0.000 0.530 75 E N 3.291 123.485 120.200 -0.009 0.000 2.051 75 E HA -0.138 4.210 4.350 -0.004 0.000 0.192 75 E C -0.450 176.115 176.600 -0.058 0.000 0.991 75 E CA 1.563 57.958 56.400 -0.008 0.000 0.799 75 E CB -1.495 28.223 29.700 0.030 0.000 0.748 75 E HN 0.574 nan 8.360 nan 0.000 0.449 76 P HA -0.097 nan 4.420 nan 0.000 0.218 76 P C 1.242 178.479 177.300 -0.105 0.000 1.148 76 P CA 1.082 64.157 63.100 -0.042 0.000 0.822 76 P CB -0.148 31.552 31.700 -0.001 0.000 0.784 77 C N -0.619 118.571 119.300 -0.183 0.000 2.446 77 C HA -0.012 4.446 4.460 -0.004 0.000 0.279 77 C C 2.390 177.093 174.990 -0.479 0.000 1.366 77 C CA 0.475 59.281 59.018 -0.354 0.000 1.763 77 C CB -1.390 25.958 27.740 -0.653 0.000 1.929 77 C HN 0.293 nan 8.230 nan 0.000 0.509 78 K N 1.198 121.318 120.400 -0.467 0.000 2.147 78 K HA -0.139 4.179 4.320 -0.004 0.000 0.205 78 K C 1.951 178.211 176.600 -0.566 0.000 1.049 78 K CA 1.262 56.994 56.287 -0.926 0.000 0.936 78 K CB -0.067 32.103 32.500 -0.550 0.000 0.722 78 K HN 0.534 nan 8.250 nan 0.000 0.446 79 K N 0.540 120.738 120.400 -0.337 0.000 2.166 79 K HA -0.032 4.286 4.320 -0.004 0.000 0.201 79 K C 1.754 177.977 176.600 -0.628 0.000 1.052 79 K CA 0.876 56.952 56.287 -0.352 0.000 0.969 79 K CB 0.259 32.656 32.500 -0.171 0.000 0.761 79 K HN 0.121 nan 8.250 nan 0.000 0.459 80 E N -0.385 119.625 120.200 -0.316 0.000 2.250 80 E HA -0.008 4.340 4.350 -0.004 0.000 0.192 80 E C 1.432 178.072 176.600 0.068 0.000 0.986 80 E CA 0.287 56.611 56.400 -0.128 0.000 0.849 80 E CB 0.149 29.919 29.700 0.116 0.000 0.797 80 E HN 0.095 nan 8.360 nan 0.000 0.482 81 F N 0.961 120.802 119.950 -0.182 0.000 2.134 81 F HA -0.052 4.473 4.527 -0.004 0.000 0.299 81 F C -0.783 175.046 175.800 0.048 0.000 1.097 81 F CA 0.390 58.388 58.000 -0.004 0.000 1.264 81 F CB -1.672 37.299 39.000 -0.047 0.000 1.001 81 F HN 0.051 nan 8.300 nan 0.000 0.479 82 P HA -0.195 nan 4.420 nan 0.000 0.216 82 P C 1.441 178.851 177.300 0.184 0.000 1.150 82 P CA 1.600 64.746 63.100 0.076 0.000 0.837 82 P CB -0.249 31.440 31.700 -0.019 0.000 0.786 83 Y N -1.310 119.048 120.300 0.097 0.000 2.200 83 Y HA -0.059 4.489 4.550 -0.004 0.000 0.290 83 Y C 2.438 178.344 175.900 0.009 0.000 1.137 83 Y CA 0.548 58.680 58.100 0.054 0.000 1.163 83 Y CB -1.719 36.766 38.460 0.042 0.000 0.988 83 Y HN -0.053 nan 8.280 nan 0.000 0.518 84 M N -0.452 119.208 119.600 0.100 0.000 2.159 84 M HA -0.166 4.312 4.480 -0.004 0.000 0.263 84 M C 2.468 178.771 176.300 0.005 0.000 1.063 84 M CA 1.705 56.880 55.300 -0.207 0.000 1.110 84 M CB -0.487 31.718 32.600 -0.659 0.000 1.374 84 M HN 0.246 nan 8.290 nan 0.000 0.411 85 A N 0.431 123.423 122.820 0.287 0.000 1.902 85 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 85 A C 1.893 179.639 177.584 0.269 0.000 1.181 85 A CA 2.312 54.566 52.037 0.363 0.000 0.623 85 A CB -0.900 18.232 19.000 0.221 0.000 0.818 85 A HN 0.515 nan 8.150 nan 0.000 0.443 86 N N -1.116 117.711 118.700 0.213 0.000 2.216 86 N HA -0.111 4.627 4.740 -0.004 0.000 0.183 86 N C 1.870 177.490 175.510 0.184 0.000 1.017 86 N CA 1.153 54.309 53.050 0.175 0.000 0.861 86 N CB -0.142 38.437 38.487 0.154 0.000 0.986 86 N HN 0.289 nan 8.380 nan 0.000 0.428 87 Q N -0.699 119.222 119.800 0.201 0.000 2.167 87 Q HA -0.105 4.233 4.340 -0.004 0.000 0.202 87 Q C 1.423 177.648 176.000 0.375 0.000 0.970 87 Q CA 0.865 56.840 55.803 0.285 0.000 0.855 87 Q CB -0.604 28.266 28.738 0.220 0.000 0.911 87 Q HN 0.530 nan 8.270 nan 0.000 0.438 88 Y N 1.646 122.016 120.300 0.116 0.000 2.256 88 Y HA -0.204 4.343 4.550 -0.004 0.000 0.288 88 Y C 1.894 177.866 175.900 0.120 0.000 1.155 88 Y CA 1.335 59.499 58.100 0.107 0.000 1.203 88 Y CB 0.067 38.583 38.460 0.094 0.000 0.980 88 Y HN 0.037 nan 8.280 nan 0.000 0.530 89 K N -1.485 119.008 120.400 0.154 0.000 2.103 89 K HA -0.267 4.051 4.320 -0.004 0.000 0.207 89 K C 1.936 178.535 176.600 -0.003 0.000 1.048 89 K CA 1.852 58.162 56.287 0.037 0.000 0.930 89 K CB -0.329 32.218 32.500 0.078 0.000 0.716 89 K HN 0.434 nan 8.250 nan 0.000 0.444 90 H N -1.005 118.022 119.070 -0.072 0.000 2.384 90 H HA 0.036 4.590 4.556 -0.004 0.000 0.300 90 H C 1.382 176.516 175.328 -0.323 0.000 1.057 90 H CA 1.302 57.228 56.048 -0.204 0.000 1.370 90 H CB 0.167 29.787 29.762 -0.237 0.000 1.417 90 H HN 0.044 nan 8.280 nan 0.000 0.527 91 F N 0.588 120.496 119.950 -0.071 0.000 2.569 91 F HA 0.137 4.662 4.527 -0.004 0.000 0.295 91 F C 2.413 178.099 175.800 -0.190 0.000 1.115 91 F CA 0.509 58.428 58.000 -0.135 0.000 1.450 91 F CB -0.021 38.963 39.000 -0.026 0.000 1.107 91 F HN 0.087 nan 8.300 nan 0.000 0.563 92 K N 0.510 120.798 120.400 -0.188 0.000 2.103 92 K HA -0.191 4.127 4.320 -0.004 0.000 0.207 92 K C 2.003 178.500 176.600 -0.173 0.000 1.048 92 K CA 1.823 57.925 56.287 -0.309 0.000 0.930 92 K CB -0.198 31.879 32.500 -0.706 0.000 0.716 92 K HN 0.314 nan 8.250 nan 0.000 0.444 93 S N -0.045 115.541 115.700 -0.190 0.000 2.593 93 S HA 0.032 4.499 4.470 -0.004 0.000 0.217 93 S C 1.256 175.781 174.600 -0.125 0.000 0.966 93 S CA -0.074 58.040 58.200 -0.144 0.000 0.914 93 S CB 0.282 63.394 63.200 -0.147 0.000 0.776 93 S HN 0.281 nan 8.310 nan 0.000 0.523 94 Q N 1.039 120.763 119.800 -0.127 0.000 2.444 94 Q HA 0.208 4.546 4.340 -0.004 0.000 0.206 94 Q C 1.235 177.242 176.000 0.013 0.000 0.948 94 Q CA 0.588 56.351 55.803 -0.067 0.000 0.946 94 Q CB -0.147 28.559 28.738 -0.053 0.000 1.027 94 Q HN 0.809 nan 8.270 nan 0.000 0.513 95 G N 0.765 109.572 108.800 0.012 0.000 2.149 95 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.235 95 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.235 95 G C -0.072 174.871 174.900 0.072 0.000 1.018 95 G CA 0.133 45.254 45.100 0.036 0.000 0.728 95 G HN 0.203 nan 8.290 nan 0.000 0.508 96 V N -0.003 119.976 119.914 0.108 0.000 2.435 96 V HA 0.705 4.822 4.120 -0.004 0.000 0.290 96 V C 0.223 176.414 176.094 0.160 0.000 1.030 96 V CA -0.674 61.697 62.300 0.117 0.000 0.881 96 V CB 1.835 33.711 31.823 0.088 0.000 0.983 96 V HN 0.430 nan 8.190 nan 0.000 0.445 97 E N 3.589 123.885 120.200 0.160 0.000 2.207 97 E HA 0.643 4.991 4.350 -0.004 0.000 0.270 97 E C -1.145 175.551 176.600 0.160 0.000 0.927 97 E CA -0.470 56.060 56.400 0.216 0.000 0.799 97 E CB 1.671 31.461 29.700 0.151 0.000 1.172 97 E HN 0.571 nan 8.360 nan 0.000 0.404 98 I N 3.097 123.713 120.570 0.077 0.000 2.392 98 I HA 0.372 4.540 4.170 -0.004 0.000 0.295 98 I C -0.852 175.234 176.117 -0.052 0.000 0.985 98 I CA -1.031 60.198 61.300 -0.118 0.000 1.221 98 I CB 1.731 39.368 38.000 -0.604 0.000 1.366 98 I HN 0.239 nan 8.210 nan 0.000 0.467 99 V N 5.623 125.529 119.914 -0.013 0.000 2.419 99 V HA 0.465 4.583 4.120 -0.004 0.000 0.287 99 V C 0.058 176.132 176.094 -0.033 0.000 1.017 99 V CA -0.649 61.663 62.300 0.020 0.000 0.844 99 V CB 1.419 33.299 31.823 0.095 0.000 1.011 99 V HN 0.806 nan 8.190 nan 0.000 0.429 100 A N 4.975 127.811 122.820 0.026 0.000 2.366 100 A HA 0.661 4.979 4.320 -0.004 0.000 0.322 100 A C -0.178 177.616 177.584 0.350 0.000 1.397 100 A CA -0.348 51.757 52.037 0.112 0.000 0.984 100 A CB 0.438 19.419 19.000 -0.031 0.000 1.149 100 A HN 0.678 nan 8.150 nan 0.000 0.540 101 V N 5.016 124.973 119.914 0.073 0.000 2.356 101 V HA 0.049 4.167 4.120 -0.004 0.000 0.258 101 V C 0.805 176.797 176.094 -0.170 0.000 1.065 101 V CA -0.624 61.576 62.300 -0.168 0.000 0.935 101 V CB 0.223 31.562 31.823 -0.807 0.000 1.061 101 V HN 0.917 nan 8.190 nan 0.000 0.484 102 N N 4.218 122.747 118.700 -0.285 0.000 2.475 102 N HA 0.042 4.780 4.740 -0.004 0.000 0.267 102 N C 0.302 175.518 175.510 -0.490 0.000 1.169 102 N CA -0.395 52.086 53.050 -0.949 0.000 0.947 102 N CB 1.852 39.815 38.487 -0.873 0.000 1.061 102 N HN 0.578 nan 8.380 nan 0.000 0.466 103 V N 2.209 121.837 119.914 -0.477 0.000 1.956 103 V HA 0.378 4.495 4.120 -0.004 0.000 0.248 103 V C 1.278 177.316 176.094 -0.092 0.000 1.615 103 V CA 0.192 62.395 62.300 -0.161 0.000 1.558 103 V CB -0.620 31.172 31.823 -0.052 0.000 1.529 103 V HN 0.908 nan 8.190 nan 0.000 0.505 104 G N 1.935 110.677 108.800 -0.098 0.000 2.176 104 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.232 104 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.232 104 G C -0.017 174.865 174.900 -0.029 0.000 0.986 104 G CA 0.189 45.267 45.100 -0.036 0.000 0.643 104 G HN 0.701 nan 8.290 nan 0.000 0.522 105 E N 0.984 121.143 120.200 -0.069 0.000 2.314 105 E HA 0.531 4.879 4.350 -0.004 0.000 0.262 105 E C 0.986 177.577 176.600 -0.016 0.000 1.093 105 E CA 0.075 56.457 56.400 -0.030 0.000 0.908 105 E CB 0.847 30.516 29.700 -0.052 0.000 1.091 105 E HN 0.501 nan 8.360 nan 0.000 0.425 106 S N 0.821 116.531 115.700 0.016 0.000 2.568 106 S HA -0.003 4.465 4.470 -0.004 0.000 0.282 106 S C 0.997 175.626 174.600 0.049 0.000 1.338 106 S CA -0.434 57.785 58.200 0.030 0.000 1.045 106 S CB 1.240 64.462 63.200 0.038 0.000 0.873 106 S HN 0.648 nan 8.310 nan 0.000 0.516 107 K N 1.211 121.642 120.400 0.051 0.000 2.107 107 K HA -0.193 4.125 4.320 -0.004 0.000 0.211 107 K C 1.513 178.182 176.600 0.114 0.000 1.049 107 K CA 2.140 58.471 56.287 0.073 0.000 0.927 107 K CB -0.500 32.028 32.500 0.047 0.000 0.714 107 K HN 0.766 nan 8.250 nan 0.000 0.452 108 I N 0.361 120.989 120.570 0.096 0.000 2.286 108 I HA -0.141 4.027 4.170 -0.004 0.000 0.245 108 I C 2.314 178.539 176.117 0.180 0.000 1.104 108 I CA 1.226 62.603 61.300 0.128 0.000 1.397 108 I CB -0.477 37.572 38.000 0.081 0.000 1.072 108 I HN 0.172 nan 8.210 nan 0.000 0.417 109 A N 0.437 123.342 122.820 0.142 0.000 1.902 109 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 109 A C 2.473 180.191 177.584 0.223 0.000 1.181 109 A CA 1.970 54.103 52.037 0.160 0.000 0.623 109 A CB -1.112 17.954 19.000 0.111 0.000 0.818 109 A HN 0.225 nan 8.150 nan 0.000 0.443 110 V N 0.123 120.159 119.914 0.203 0.000 2.287 110 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 110 V C 2.565 178.883 176.094 0.373 0.000 1.053 110 V CA 2.260 64.747 62.300 0.312 0.000 1.027 110 V CB -1.080 30.886 31.823 0.238 0.000 0.646 110 V HN 0.834 nan 8.190 nan 0.000 0.447 111 H N 0.535 119.723 119.070 0.196 0.000 2.352 111 H HA -0.181 4.373 4.556 -0.004 0.000 0.299 111 H C 2.194 177.615 175.328 0.154 0.000 1.097 111 H CA 2.293 58.431 56.048 0.151 0.000 1.311 111 H CB -0.091 29.729 29.762 0.098 0.000 1.377 111 H HN 0.562 nan 8.280 nan 0.000 0.504 112 N N -0.572 118.224 118.700 0.161 0.000 2.142 112 N HA -0.137 4.601 4.740 -0.004 0.000 0.186 112 N C 1.870 177.436 175.510 0.093 0.000 1.023 112 N CA 0.864 53.954 53.050 0.066 0.000 0.852 112 N CB -0.196 38.381 38.487 0.150 0.000 0.998 112 N HN 0.180 nan 8.380 nan 0.000 0.424 113 F N 1.799 121.817 119.950 0.112 0.000 2.134 113 F HA -0.105 4.419 4.527 -0.004 0.000 0.299 113 F C 2.249 178.137 175.800 0.146 0.000 1.097 113 F CA 1.305 59.425 58.000 0.199 0.000 1.264 113 F CB -0.071 39.120 39.000 0.318 0.000 1.001 113 F HN -0.030 nan 8.300 nan 0.000 0.479 114 M N -0.153 119.572 119.600 0.208 0.000 2.117 114 M HA -0.234 4.244 4.480 -0.004 0.000 0.262 114 M C 2.303 178.513 176.300 -0.151 0.000 1.065 114 M CA 1.785 57.093 55.300 0.014 0.000 1.114 114 M CB -0.467 32.145 32.600 0.019 0.000 1.361 114 M HN 0.042 nan 8.290 nan 0.000 0.408 115 K N -0.175 120.089 120.400 -0.226 0.000 2.057 115 K HA -0.095 4.222 4.320 -0.004 0.000 0.206 115 K C 2.047 178.486 176.600 -0.269 0.000 1.050 115 K CA 1.460 57.595 56.287 -0.253 0.000 0.935 115 K CB 0.063 32.376 32.500 -0.312 0.000 0.715 115 K HN 0.150 nan 8.250 nan 0.000 0.439 116 S N -0.133 115.361 115.700 -0.344 0.000 2.382 116 S HA -0.112 4.356 4.470 -0.004 0.000 0.228 116 S C 0.885 174.993 174.600 -0.820 0.000 1.027 116 S CA 1.071 58.930 58.200 -0.569 0.000 0.991 116 S CB -0.145 62.631 63.200 -0.707 0.000 0.823 116 S HN 0.336 nan 8.310 nan 0.000 0.469 117 Y N 0.973 121.040 120.300 -0.389 0.000 2.625 117 Y HA 0.383 4.931 4.550 -0.004 0.000 0.285 117 Y C 1.365 177.133 175.900 -0.221 0.000 1.168 117 Y CA -0.574 57.321 58.100 -0.342 0.000 1.250 117 Y CB -0.294 37.862 38.460 -0.507 0.000 1.130 117 Y HN 0.229 nan 8.280 nan 0.000 0.526 118 G N 1.216 109.934 108.800 -0.137 0.000 2.372 118 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.290 118 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.290 118 G C -0.255 174.554 174.900 -0.152 0.000 0.965 118 G CA 0.117 45.149 45.100 -0.114 0.000 1.263 118 G HN 0.180 nan 8.290 nan 0.000 0.498 119 V N 1.265 121.019 119.914 -0.268 0.000 2.530 119 V HA 0.369 4.487 4.120 -0.004 0.000 0.282 119 V C 0.911 176.708 176.094 -0.495 0.000 1.048 119 V CA 0.263 62.197 62.300 -0.610 0.000 0.997 119 V CB 1.536 32.936 31.823 -0.705 0.000 0.987 119 V HN 0.792 nan 8.190 nan 0.000 0.477 120 N N 3.220 121.616 118.700 -0.507 0.000 2.194 120 N HA 0.135 4.873 4.740 -0.004 0.000 0.231 120 N C -0.542 174.947 175.510 -0.034 0.000 1.247 120 N CA -0.363 52.611 53.050 -0.126 0.000 0.884 120 N CB 0.229 38.763 38.487 0.078 0.000 1.146 120 N HN 0.451 nan 8.380 nan 0.000 0.516 121 F N -1.006 118.791 119.950 -0.255 0.000 2.541 121 F HA 0.863 5.387 4.527 -0.004 0.000 0.331 121 F C -2.645 172.994 175.800 -0.268 0.000 1.057 121 F CA -3.151 54.520 58.000 -0.547 0.000 0.975 121 F CB -0.185 38.177 39.000 -1.063 0.000 1.246 121 F HN -0.318 nan 8.300 nan 0.000 0.484 122 P HA 0.215 nan 4.420 nan 0.000 0.267 122 P C -1.024 176.352 177.300 0.127 0.000 1.205 122 P CA -0.108 63.040 63.100 0.080 0.000 0.765 122 P CB 1.021 32.776 31.700 0.091 0.000 0.828 123 V N 4.777 124.769 119.914 0.129 0.000 2.448 123 V HA 0.382 4.500 4.120 -0.004 0.000 0.295 123 V C 0.448 176.657 176.094 0.192 0.000 1.025 123 V CA -0.692 61.737 62.300 0.216 0.000 0.859 123 V CB 1.899 33.892 31.823 0.284 0.000 0.988 123 V HN 0.394 nan 8.190 nan 0.000 0.431 124 V N 3.380 123.402 119.914 0.180 0.000 2.975 124 V HA 0.706 4.824 4.120 -0.004 0.000 0.318 124 V C -0.530 175.612 176.094 0.081 0.000 1.077 124 V CA -0.975 61.400 62.300 0.125 0.000 1.000 124 V CB 1.947 33.844 31.823 0.124 0.000 1.066 124 V HN 0.637 nan 8.190 nan 0.000 0.452 125 L N 1.701 122.956 121.223 0.053 0.000 2.295 125 L HA 0.461 4.798 4.340 -0.004 0.000 0.281 125 L C -0.374 176.491 176.870 -0.007 0.000 1.018 125 L CA -0.280 54.566 54.840 0.009 0.000 0.841 125 L CB 1.177 43.252 42.059 0.028 0.000 1.218 125 L HN 0.669 nan 8.230 nan 0.000 0.424 126 D N 1.785 122.157 120.400 -0.047 0.000 2.608 126 D HA 0.003 4.640 4.640 -0.004 0.000 0.224 126 D C 1.592 177.884 176.300 -0.013 0.000 1.123 126 D CA 0.022 54.007 54.000 -0.025 0.000 1.030 126 D CB 0.686 41.477 40.800 -0.015 0.000 1.093 126 D HN 0.641 nan 8.370 nan 0.000 0.497 127 T N -0.672 113.883 114.554 0.001 0.000 2.720 127 T HA -0.250 4.098 4.350 -0.004 0.000 0.268 127 T C 1.158 175.861 174.700 0.005 0.000 1.037 127 T CA 1.374 63.475 62.100 0.003 0.000 1.144 127 T CB -0.029 68.847 68.868 0.013 0.000 0.864 127 T HN 0.305 nan 8.240 nan 0.000 0.444 128 D N 0.641 121.048 120.400 0.012 0.000 2.363 128 D HA 0.093 4.731 4.640 -0.004 0.000 0.214 128 D C 0.808 177.114 176.300 0.011 0.000 1.093 128 D CA -0.428 53.578 54.000 0.011 0.000 0.837 128 D CB -0.497 40.312 40.800 0.015 0.000 0.948 128 D HN 0.551 nan 8.370 nan 0.000 0.507 129 R N -0.701 119.807 120.500 0.013 0.000 3.878 129 R HA -0.227 4.110 4.340 -0.004 0.000 0.330 129 R C 1.113 177.422 176.300 0.016 0.000 1.186 129 R CA 1.039 57.148 56.100 0.015 0.000 0.885 129 R CB -2.529 27.775 30.300 0.008 0.000 1.377 129 R HN 0.296 nan 8.270 nan 0.000 0.523 130 Q N 0.335 120.150 119.800 0.026 0.000 2.187 130 Q HA -0.005 4.332 4.340 -0.004 0.000 0.199 130 Q C 1.814 177.845 176.000 0.051 0.000 0.957 130 Q CA 1.388 57.210 55.803 0.031 0.000 0.857 130 Q CB 0.438 29.200 28.738 0.040 0.000 0.929 130 Q HN 0.377 nan 8.270 nan 0.000 0.453 131 V N 0.745 120.701 119.914 0.071 0.000 2.379 131 V HA -0.240 3.878 4.120 -0.004 0.000 0.245 131 V C 2.175 178.350 176.094 0.135 0.000 1.044 131 V CA 1.285 63.663 62.300 0.130 0.000 1.036 131 V CB -0.625 31.182 31.823 -0.027 0.000 0.664 131 V HN 0.372 nan 8.190 nan 0.000 0.453 132 L N 0.700 121.947 121.223 0.039 0.000 2.021 132 L HA -0.259 4.079 4.340 -0.004 0.000 0.215 132 L C 2.126 178.894 176.870 -0.171 0.000 1.074 132 L CA 2.329 57.020 54.840 -0.247 0.000 0.760 132 L CB -0.677 41.311 42.059 -0.118 0.000 0.889 132 L HN 0.312 nan 8.230 nan 0.000 0.433 133 D N -0.333 120.029 120.400 -0.064 0.000 2.183 133 D HA -0.066 4.572 4.640 -0.004 0.000 0.203 133 D C 2.201 178.471 176.300 -0.050 0.000 0.969 133 D CA 1.250 55.220 54.000 -0.050 0.000 0.842 133 D CB -0.139 40.644 40.800 -0.028 0.000 0.957 133 D HN 0.542 nan 8.370 nan 0.000 0.484 134 A N -0.060 122.746 122.820 -0.023 0.000 1.969 134 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 134 A C 1.657 179.117 177.584 -0.207 0.000 1.169 134 A CA 0.885 52.878 52.037 -0.074 0.000 0.635 134 A CB -0.730 18.262 19.000 -0.013 0.000 0.810 134 A HN 0.221 nan 8.150 nan 0.000 0.445 135 Y N -1.114 119.055 120.300 -0.218 0.000 2.511 135 Y HA 0.121 4.669 4.550 -0.002 0.000 0.279 135 Y C 0.760 176.559 175.900 -0.169 0.000 1.157 135 Y CA 0.479 58.387 58.100 -0.320 0.000 1.300 135 Y CB 0.195 38.311 38.460 -0.573 0.000 1.052 135 Y HN 0.495 nan 8.280 nan 0.000 0.529 136 D N -0.498 119.870 120.400 -0.054 0.000 2.870 136 D HA -0.173 4.465 4.640 -0.004 0.000 0.228 136 D C -0.797 175.502 176.300 -0.001 0.000 1.147 136 D CA 0.264 54.249 54.000 -0.025 0.000 0.757 136 D CB -1.195 39.602 40.800 -0.005 0.000 1.091 136 D HN -0.035 nan 8.370 nan 0.000 0.429 137 V N 0.694 120.564 119.914 -0.074 0.000 2.614 137 V HA 0.597 4.715 4.120 -0.004 0.000 0.291 137 V C 0.647 176.705 176.094 -0.060 0.000 1.049 137 V CA 0.814 63.064 62.300 -0.084 0.000 1.038 137 V CB 1.498 33.133 31.823 -0.313 0.000 0.980 137 V HN 0.659 nan 8.190 nan 0.000 0.481 138 S N 5.188 120.869 115.700 -0.031 0.000 2.635 138 S HA 0.385 4.853 4.470 -0.004 0.000 0.327 138 S C -2.321 172.272 174.600 -0.012 0.000 0.917 138 S CA -0.989 57.205 58.200 -0.011 0.000 0.827 138 S CB 1.241 64.437 63.200 -0.006 0.000 1.065 138 S HN 0.664 nan 8.310 nan 0.000 0.474 139 P HA 0.667 nan 4.420 nan 0.000 0.312 139 P C -0.888 176.431 177.300 0.032 0.000 1.308 139 P CA -0.770 62.343 63.100 0.023 0.000 0.743 139 P CB 0.529 32.244 31.700 0.025 0.000 1.364 140 L N 0.081 121.341 121.223 0.061 0.000 2.365 140 L HA 0.449 4.787 4.340 -0.004 0.000 0.273 140 L C -2.119 174.770 176.870 0.032 0.000 1.000 140 L CA -2.085 52.788 54.840 0.054 0.000 0.819 140 L CB 1.893 43.986 42.059 0.057 0.000 1.284 140 L HN 0.335 nan 8.230 nan 0.000 0.418 141 P HA 0.330 nan 4.420 nan 0.000 0.274 141 P C -0.926 176.400 177.300 0.044 0.000 1.246 141 P CA -0.300 62.845 63.100 0.075 0.000 0.795 141 P CB 1.191 32.953 31.700 0.103 0.000 1.006 142 T N 0.053 114.646 114.554 0.065 0.000 2.933 142 T HA 0.451 4.799 4.350 -0.004 0.000 0.305 142 T C -0.797 173.856 174.700 -0.079 0.000 1.092 142 T CA -0.352 61.703 62.100 -0.076 0.000 1.008 142 T CB 1.450 70.232 68.868 -0.144 0.000 1.102 142 T HN 0.284 nan 8.240 nan 0.000 0.469 143 T N 2.728 117.096 114.554 -0.310 0.000 2.824 143 T HA 0.641 4.989 4.350 -0.004 0.000 0.282 143 T C -1.043 173.320 174.700 -0.562 0.000 0.993 143 T CA -0.452 61.413 62.100 -0.392 0.000 0.967 143 T CB 0.369 68.913 68.868 -0.539 0.000 0.960 143 T HN 0.343 nan 8.240 nan 0.000 0.441 144 F N 2.532 122.345 119.950 -0.227 0.000 2.427 144 F HA 0.511 5.038 4.527 -0.000 0.000 0.346 144 F C 0.092 175.752 175.800 -0.232 0.000 1.120 144 F CA -1.131 56.781 58.000 -0.147 0.000 1.033 144 F CB 1.012 40.035 39.000 0.038 0.000 1.126 144 F HN 0.216 nan 8.300 nan 0.000 0.462 145 L N 5.498 126.682 121.223 -0.065 0.000 2.255 145 L HA 0.487 4.825 4.340 -0.004 0.000 0.289 145 L C -0.575 176.314 176.870 0.032 0.000 1.046 145 L CA -0.281 54.507 54.840 -0.088 0.000 0.816 145 L CB 0.667 42.634 42.059 -0.153 0.000 1.197 145 L HN 0.535 nan 8.230 nan 0.000 0.427 146 I N 3.655 124.260 120.570 0.058 0.000 2.362 146 I HA 0.227 4.395 4.170 -0.004 0.000 0.289 146 I C 0.033 176.185 176.117 0.058 0.000 0.994 146 I CA -0.787 60.560 61.300 0.079 0.000 1.158 146 I CB 1.555 39.619 38.000 0.106 0.000 1.315 146 I HN 0.619 nan 8.210 nan 0.000 0.451 147 N N 7.339 126.069 118.700 0.049 0.000 2.354 147 N HA 0.229 4.967 4.740 -0.004 0.000 0.246 147 N C -2.201 173.332 175.510 0.038 0.000 1.285 147 N CA -1.783 51.291 53.050 0.041 0.000 0.925 147 N CB -0.045 38.463 38.487 0.035 0.000 1.174 147 N HN 0.170 nan 8.380 nan 0.000 0.478 148 P HA -0.111 nan 4.420 nan 0.000 0.218 148 P C 0.096 177.409 177.300 0.023 0.000 1.146 148 P CA 1.463 64.581 63.100 0.029 0.000 0.813 148 P CB 0.136 31.852 31.700 0.027 0.000 0.778 149 E N -1.652 118.561 120.200 0.022 0.000 2.476 149 E HA 0.253 4.601 4.350 -0.004 0.000 0.191 149 E C 1.337 177.948 176.600 0.017 0.000 1.064 149 E CA 0.518 56.928 56.400 0.017 0.000 0.866 149 E CB -0.942 28.768 29.700 0.016 0.000 0.952 149 E HN 0.126 nan 8.360 nan 0.000 0.492 150 G N 0.918 109.733 108.800 0.024 0.000 2.147 150 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.244 150 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.244 150 G C -0.031 174.890 174.900 0.035 0.000 1.005 150 G CA 0.099 45.216 45.100 0.028 0.000 0.713 150 G HN 0.069 nan 8.290 nan 0.000 0.515 151 K N -0.058 120.364 120.400 0.037 0.000 2.156 151 K HA 0.621 4.938 4.320 -0.004 0.000 0.250 151 K C 0.215 176.850 176.600 0.059 0.000 0.955 151 K CA -0.901 55.410 56.287 0.039 0.000 0.855 151 K CB 2.501 35.018 32.500 0.028 0.000 1.101 151 K HN 0.071 nan 8.250 nan 0.000 0.434 152 V N 2.955 122.912 119.914 0.072 0.000 2.427 152 V HA -0.005 4.113 4.120 -0.004 0.000 0.268 152 V C 1.436 177.574 176.094 0.074 0.000 1.046 152 V CA -0.182 62.185 62.300 0.113 0.000 0.970 152 V CB 0.646 32.574 31.823 0.175 0.000 1.001 152 V HN 0.692 nan 8.190 nan 0.000 0.476 153 V N 1.998 121.943 119.914 0.052 0.000 3.307 153 V HA 0.411 4.529 4.120 -0.004 0.000 0.253 153 V C 0.572 176.663 176.094 -0.006 0.000 1.149 153 V CA 0.595 62.908 62.300 0.023 0.000 1.112 153 V CB -0.210 31.624 31.823 0.019 0.000 0.777 153 V HN 0.720 nan 8.190 nan 0.000 0.464 154 K N -0.154 120.226 120.400 -0.033 0.000 2.557 154 K HA 0.647 4.965 4.320 -0.004 0.000 0.261 154 K C -1.918 174.586 176.600 -0.161 0.000 0.932 154 K CA -0.514 55.706 56.287 -0.113 0.000 0.829 154 K CB 2.890 35.264 32.500 -0.210 0.000 1.358 154 K HN 0.000 nan 8.250 nan 0.000 0.430 155 V N 3.652 123.449 119.914 -0.195 0.000 2.417 155 V HA 0.454 4.571 4.120 -0.004 0.000 0.291 155 V C -0.605 175.269 176.094 -0.367 0.000 1.024 155 V CA -0.849 61.239 62.300 -0.354 0.000 0.861 155 V CB 1.544 33.189 31.823 -0.296 0.000 0.985 155 V HN 0.480 nan 8.190 nan 0.000 0.436 156 V N 4.531 124.176 119.914 -0.448 0.000 2.417 156 V HA 0.645 4.763 4.120 -0.004 0.000 0.291 156 V C 0.390 176.338 176.094 -0.242 0.000 1.024 156 V CA -0.291 61.813 62.300 -0.326 0.000 0.861 156 V CB 1.895 33.504 31.823 -0.358 0.000 0.985 156 V HN 1.044 nan 8.190 nan 0.000 0.436 157 T N 1.249 115.716 114.554 -0.145 0.000 2.940 157 T HA 0.878 5.226 4.350 -0.004 0.000 0.288 157 T C 0.315 175.002 174.700 -0.022 0.000 1.045 157 T CA 0.029 62.078 62.100 -0.085 0.000 1.018 157 T CB 1.663 70.485 68.868 -0.077 0.000 1.151 157 T HN 1.931 nan 8.240 nan 0.000 0.529 158 G N 0.683 109.484 108.800 0.002 0.000 2.877 158 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.279 158 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.279 158 G C -0.111 174.823 174.900 0.056 0.000 1.431 158 G CA -0.393 44.724 45.100 0.028 0.000 0.883 158 G HN 1.106 nan 8.290 nan 0.000 0.547 159 T N 1.374 115.968 114.554 0.067 0.000 2.926 159 T HA 0.493 4.841 4.350 -0.004 0.000 0.307 159 T C 0.811 175.585 174.700 0.123 0.000 1.059 159 T CA 0.582 62.736 62.100 0.089 0.000 1.122 159 T CB 0.357 69.271 68.868 0.077 0.000 0.972 159 T HN 0.507 nan 8.240 nan 0.000 0.545 160 M N 2.793 122.488 119.600 0.158 0.000 2.326 160 M HA 0.295 4.773 4.480 -0.004 0.000 0.306 160 M C 0.568 176.973 176.300 0.176 0.000 1.054 160 M CA -0.913 54.497 55.300 0.183 0.000 0.922 160 M CB 2.179 34.938 32.600 0.265 0.000 1.632 160 M HN 0.743 nan 8.290 nan 0.000 0.436 161 T N -2.227 112.374 114.554 0.079 0.000 2.788 161 T HA 0.212 4.559 4.350 -0.004 0.000 0.280 161 T C 0.845 175.487 174.700 -0.097 0.000 0.984 161 T CA -0.529 61.570 62.100 -0.001 0.000 0.972 161 T CB 1.393 70.222 68.868 -0.065 0.000 1.039 161 T HN 0.826 nan 8.240 nan 0.000 0.530 162 E N -0.178 119.795 120.200 -0.378 0.000 2.152 162 E HA -0.091 4.256 4.350 -0.004 0.000 0.192 162 E C 2.171 178.673 176.600 -0.162 0.000 0.983 162 E CA 0.660 56.846 56.400 -0.357 0.000 0.818 162 E CB -0.180 29.140 29.700 -0.634 0.000 0.758 162 E HN 0.639 nan 8.360 nan 0.000 0.467 163 S N 0.080 115.675 115.700 -0.176 0.000 2.368 163 S HA -0.158 4.309 4.470 -0.004 0.000 0.225 163 S C 1.856 176.387 174.600 -0.116 0.000 1.030 163 S CA 1.323 59.447 58.200 -0.126 0.000 0.999 163 S CB -0.095 63.024 63.200 -0.134 0.000 0.844 163 S HN 0.288 nan 8.310 nan 0.000 0.459 164 M N 0.481 119.972 119.600 -0.182 0.000 2.086 164 M HA -0.089 4.389 4.480 -0.004 0.000 0.261 164 M C 1.982 178.022 176.300 -0.433 0.000 1.067 164 M CA 1.536 56.590 55.300 -0.409 0.000 1.116 164 M CB -0.602 31.794 32.600 -0.341 0.000 1.348 164 M HN 0.284 nan 8.290 nan 0.000 0.407 165 I N -0.951 119.565 120.570 -0.090 0.000 2.208 165 I HA -0.361 3.807 4.170 -0.004 0.000 0.245 165 I C 2.696 178.816 176.117 0.005 0.000 1.097 165 I CA 1.379 62.720 61.300 0.068 0.000 1.363 165 I CB -0.795 37.238 38.000 0.055 0.000 1.051 165 I HN 0.416 nan 8.210 nan 0.000 0.413 166 H N 1.351 120.383 119.070 -0.063 0.000 2.289 166 H HA -0.220 4.334 4.556 -0.003 0.000 0.296 166 H C 1.744 177.073 175.328 0.002 0.000 1.091 166 H CA 2.344 58.417 56.048 0.042 0.000 1.274 166 H CB 0.026 29.815 29.762 0.045 0.000 1.364 166 H HN 0.319 nan 8.280 nan 0.000 0.490 167 D N 0.026 120.440 120.400 0.023 0.000 2.117 167 D HA -0.160 4.478 4.640 -0.004 0.000 0.197 167 D C 2.174 178.485 176.300 0.018 0.000 0.987 167 D CA 0.938 54.927 54.000 -0.019 0.000 0.829 167 D CB -0.653 40.097 40.800 -0.082 0.000 0.961 167 D HN 0.442 nan 8.370 nan 0.000 0.460 168 Y N 0.661 120.969 120.300 0.015 0.000 2.224 168 Y HA -0.053 4.496 4.550 -0.003 0.000 0.289 168 Y C 2.516 178.386 175.900 -0.049 0.000 1.146 168 Y CA 0.485 58.602 58.100 0.029 0.000 1.182 168 Y CB -0.714 37.827 38.460 0.136 0.000 0.983 168 Y HN -0.002 nan 8.280 nan 0.000 0.524 169 M N -0.632 118.911 119.600 -0.095 0.000 2.200 169 M HA -0.184 4.294 4.480 -0.004 0.000 0.265 169 M C 1.681 177.688 176.300 -0.489 0.000 1.066 169 M CA 1.207 56.188 55.300 -0.532 0.000 1.127 169 M CB -0.373 31.436 32.600 -1.318 0.000 1.379 169 M HN 0.149 nan 8.290 nan 0.000 0.420 170 N N 1.012 119.546 118.700 -0.277 0.000 2.289 170 N HA -0.119 4.619 4.740 -0.004 0.000 0.184 170 N C 1.625 177.159 175.510 0.040 0.000 1.016 170 N CA 0.965 54.030 53.050 0.025 0.000 0.872 170 N CB -0.382 38.152 38.487 0.079 0.000 0.973 170 N HN 0.240 nan 8.380 nan 0.000 0.433 171 L N 1.355 122.603 121.223 0.041 0.000 2.191 171 L HA 0.016 4.353 4.340 -0.004 0.000 0.212 171 L C 1.516 178.415 176.870 0.047 0.000 1.103 171 L CA 1.431 56.310 54.840 0.066 0.000 0.769 171 L CB -0.312 41.812 42.059 0.108 0.000 0.908 171 L HN 0.265 nan 8.230 nan 0.000 0.438 172 I N -3.008 117.580 120.570 0.030 0.000 4.081 172 I HA 0.238 4.406 4.170 -0.004 0.000 0.333 172 I C 0.324 176.464 176.117 0.038 0.000 1.413 172 I CA -0.741 60.579 61.300 0.034 0.000 1.110 172 I CB -0.338 37.685 38.000 0.038 0.000 1.082 172 I HN 0.072 nan 8.210 nan 0.000 0.402 173 K N 1.344 121.771 120.400 0.045 0.000 2.326 173 K HA 0.449 4.767 4.320 -0.004 0.000 0.275 173 K C -1.965 174.673 176.600 0.064 0.000 1.018 173 K CA -1.078 55.257 56.287 0.080 0.000 0.962 173 K CB 0.166 32.766 32.500 0.167 0.000 0.953 173 K HN -0.192 nan 8.250 nan 0.000 0.475 174 P HA -0.166 nan 4.420 nan 0.000 0.215 174 P C 0.197 177.519 177.300 0.035 0.000 1.157 174 P CA 1.483 64.606 63.100 0.039 0.000 0.874 174 P CB 0.024 31.743 31.700 0.031 0.000 0.790 175 G N 0.000 108.822 108.800 0.037 0.000 5.446 175 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 175 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 175 G CA 0.000 45.116 45.100 0.026 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925