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 3lyk_1_A DATA FIRST_RESID 10 DATA SEQUENCE VXTLFSNKDD IYCHQVKIVL AEKGVLYENA EVDLQALPED LXELNPYGTV DATA SEQUENCE PTLVDRDLVL FNSRIIXEYL DERFPHPPLX QVYPVSRAKD RLLXLRIEQD DATA SEQUENCE WYPTLAKAEN GTEKEKTSAL KQLKEELLGI APIFQQXPYF XNEEFGLVDC DATA SEQUENCE YVAPLLWKLK HLGVEFTGTG SKAIKAYXER VFTRDSFLQS VG 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.147 176.094 0.088 0.000 1.182 10 V CA 0.000 62.339 62.300 0.066 0.000 1.235 10 V CB 0.000 31.853 31.823 0.051 0.000 1.184 13 L N 3.652 124.889 121.223 0.023 0.000 2.298 13 L HA 0.748 5.088 4.340 0.000 0.000 0.284 13 L C -1.306 175.517 176.870 -0.079 0.000 1.013 13 L CA -0.405 54.452 54.840 0.029 0.000 0.824 13 L CB 0.203 42.262 42.059 -0.001 0.000 1.221 13 L HN 0.607 nan 8.230 nan 0.000 0.418 14 F N 3.925 123.924 119.950 0.082 0.000 2.445 14 F HA 0.566 5.093 4.527 0.000 0.000 0.359 14 F C 0.829 176.671 175.800 0.069 0.000 1.101 14 F CA 0.314 58.356 58.000 0.071 0.000 1.177 14 F CB 1.361 40.397 39.000 0.061 0.000 1.110 14 F HN 0.550 nan 8.300 nan 0.000 0.522 15 S N 3.223 119.039 115.700 0.195 0.000 2.550 15 S HA 0.356 4.826 4.470 0.000 0.000 0.270 15 S C -1.565 173.099 174.600 0.107 0.000 1.145 15 S CA -0.934 57.348 58.200 0.135 0.000 0.852 15 S CB 1.435 64.693 63.200 0.097 0.000 1.119 15 S HN 0.676 nan 8.310 nan 0.000 0.465 16 N N 2.038 120.795 118.700 0.094 0.000 2.362 16 N HA 0.293 5.033 4.740 0.000 0.000 0.298 16 N C 0.911 176.445 175.510 0.040 0.000 1.048 16 N CA -0.489 52.601 53.050 0.067 0.000 0.858 16 N CB 1.653 40.183 38.487 0.071 0.000 1.218 16 N HN 0.848 nan 8.380 nan 0.000 0.488 17 K N 1.955 122.364 120.400 0.015 0.000 2.209 17 K HA -0.058 4.262 4.320 0.000 0.000 0.204 17 K C -0.122 176.461 176.600 -0.029 0.000 1.048 17 K CA 1.260 57.536 56.287 -0.018 0.000 0.940 17 K CB 0.209 32.694 32.500 -0.026 0.000 0.729 17 K HN 0.409 nan 8.250 nan 0.000 0.451 18 D N 1.133 121.529 120.400 -0.006 0.000 2.349 18 D HA -0.006 4.634 4.640 0.000 0.000 0.214 18 D C -0.372 175.932 176.300 0.008 0.000 1.063 18 D CA 0.223 54.219 54.000 -0.007 0.000 0.847 18 D CB 0.150 40.948 40.800 -0.004 0.000 0.933 18 D HN 0.305 nan 8.370 nan 0.000 0.513 19 D N 1.435 121.852 120.400 0.029 0.000 2.277 19 D HA 0.049 4.689 4.640 0.000 0.000 0.249 19 D C 1.291 177.602 176.300 0.018 0.000 1.134 19 D CA -0.357 53.670 54.000 0.046 0.000 0.863 19 D CB 1.673 42.539 40.800 0.110 0.000 1.143 19 D HN -0.007 nan 8.370 nan 0.000 0.458 20 I N 4.263 124.765 120.570 -0.113 0.000 2.361 20 I HA -0.305 3.865 4.170 0.000 0.000 0.251 20 I C 0.997 177.011 176.117 -0.172 0.000 1.133 20 I CA 1.179 62.356 61.300 -0.204 0.000 1.413 20 I CB 0.085 37.791 38.000 -0.489 0.000 1.073 20 I HN 0.480 nan 8.210 nan 0.000 0.424 21 Y N -0.186 120.166 120.300 0.087 0.000 2.337 21 Y HA -0.166 4.385 4.550 0.000 0.000 0.293 21 Y C 2.713 178.646 175.900 0.054 0.000 1.123 21 Y CA 1.080 59.222 58.100 0.069 0.000 1.201 21 Y CB -1.155 37.355 38.460 0.085 0.000 1.011 21 Y HN 0.270 nan 8.280 nan 0.000 0.545 22 C N -0.988 118.432 119.300 0.200 0.000 2.429 22 C HA -0.212 4.249 4.460 0.000 0.000 0.277 22 C C 2.655 177.719 174.990 0.124 0.000 1.262 22 C CA 1.518 60.618 59.018 0.136 0.000 1.733 22 C CB -1.335 26.474 27.740 0.114 0.000 2.010 22 C HN 0.632 nan 8.230 nan 0.000 0.483 23 H N 0.506 119.563 119.070 -0.021 0.000 2.321 23 H HA -0.179 4.378 4.556 0.000 0.000 0.300 23 H C 2.350 177.641 175.328 -0.060 0.000 1.087 23 H CA 1.516 57.520 56.048 -0.074 0.000 1.319 23 H CB -0.048 29.660 29.762 -0.090 0.000 1.379 23 H HN 0.560 nan 8.280 nan 0.000 0.501 24 Q N -0.005 119.776 119.800 -0.031 0.000 2.096 24 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 24 Q C 2.564 178.553 176.000 -0.020 0.000 0.993 24 Q CA 2.053 57.804 55.803 -0.087 0.000 0.862 24 Q CB -0.031 28.635 28.738 -0.120 0.000 0.915 24 Q HN 0.331 nan 8.270 nan 0.000 0.416 25 V N 0.984 120.906 119.914 0.014 0.000 2.358 25 V HA -0.235 3.885 4.120 0.000 0.000 0.246 25 V C 2.041 178.108 176.094 -0.044 0.000 1.047 25 V CA 1.725 64.025 62.300 -0.001 0.000 1.035 25 V CB -0.422 31.407 31.823 0.010 0.000 0.658 25 V HN 0.288 nan 8.190 nan 0.000 0.452 26 K N -0.212 120.172 120.400 -0.026 0.000 2.152 26 K HA -0.128 4.192 4.320 0.000 0.000 0.206 26 K C 1.996 178.591 176.600 -0.007 0.000 1.048 26 K CA 1.513 57.779 56.287 -0.035 0.000 0.933 26 K CB -0.288 32.233 32.500 0.036 0.000 0.721 26 K HN 0.423 nan 8.250 nan 0.000 0.447 27 I N 0.367 120.944 120.570 0.012 0.000 2.179 27 I HA -0.270 3.900 4.170 0.000 0.000 0.242 27 I C 2.138 178.292 176.117 0.062 0.000 1.088 27 I CA 1.017 62.336 61.300 0.031 0.000 1.357 27 I CB -0.273 37.770 38.000 0.071 0.000 1.051 27 I HN -0.072 nan 8.210 nan 0.000 0.409 28 V N 1.062 121.009 119.914 0.055 0.000 2.343 28 V HA -0.270 3.851 4.120 0.000 0.000 0.247 28 V C 2.427 178.524 176.094 0.004 0.000 1.051 28 V CA 1.641 63.976 62.300 0.058 0.000 1.036 28 V CB -0.588 31.268 31.823 0.056 0.000 0.654 28 V HN 0.358 nan 8.190 nan 0.000 0.451 29 L N 0.211 121.398 121.223 -0.059 0.000 2.043 29 L HA -0.233 4.108 4.340 0.000 0.000 0.212 29 L C 2.724 179.571 176.870 -0.038 0.000 1.075 29 L CA 1.833 56.603 54.840 -0.116 0.000 0.752 29 L CB -0.780 41.087 42.059 -0.321 0.000 0.891 29 L HN 0.380 nan 8.230 nan 0.000 0.432 30 A N -0.770 122.054 122.820 0.006 0.000 1.898 30 A HA -0.171 4.149 4.320 0.000 0.000 0.216 30 A C 2.215 179.792 177.584 -0.012 0.000 1.181 30 A CA 1.268 53.312 52.037 0.011 0.000 0.620 30 A CB -0.350 18.651 19.000 0.002 0.000 0.819 30 A HN 0.342 nan 8.150 nan 0.000 0.442 31 E N 0.286 120.487 120.200 0.002 0.000 2.085 31 E HA -0.176 4.175 4.350 0.000 0.000 0.194 31 E C 1.546 178.147 176.600 0.002 0.000 0.994 31 E CA 1.095 57.499 56.400 0.008 0.000 0.801 31 E CB -0.198 29.547 29.700 0.076 0.000 0.743 31 E HN 0.400 nan 8.360 nan 0.000 0.453 32 K N -0.583 119.807 120.400 -0.016 0.000 2.432 32 K HA 0.019 4.339 4.320 0.000 0.000 0.196 32 K C 1.221 177.759 176.600 -0.104 0.000 1.038 32 K CA 0.729 56.988 56.287 -0.047 0.000 0.986 32 K CB 0.026 32.462 32.500 -0.107 0.000 0.782 32 K HN 0.283 nan 8.250 nan 0.000 0.485 33 G N 1.895 110.644 108.800 -0.084 0.000 2.160 33 G HA2 -0.258 3.703 3.960 0.000 0.000 0.251 33 G HA3 -0.258 3.703 3.960 0.000 0.000 0.251 33 G C 0.242 175.072 174.900 -0.117 0.000 1.008 33 G CA 0.499 45.554 45.100 -0.075 0.000 0.724 33 G HN 0.275 nan 8.290 nan 0.000 0.514 34 V N -1.403 118.398 119.914 -0.188 0.000 2.509 34 V HA 0.783 4.903 4.120 0.000 0.000 0.284 34 V C 0.848 176.936 176.094 -0.010 0.000 1.047 34 V CA -1.344 60.820 62.300 -0.226 0.000 0.952 34 V CB 1.475 32.952 31.823 -0.577 0.000 0.988 34 V HN 0.349 nan 8.190 nan 0.000 0.469 35 L N 6.701 127.919 121.223 -0.008 0.000 2.380 35 L HA 0.542 4.882 4.340 0.000 0.000 0.273 35 L C -0.157 176.790 176.870 0.130 0.000 1.138 35 L CA -0.094 54.759 54.840 0.022 0.000 0.832 35 L CB 0.254 42.298 42.059 -0.025 0.000 1.124 35 L HN 0.948 nan 8.230 nan 0.000 0.454 36 Y N -0.118 120.146 120.300 -0.059 0.000 2.638 36 Y HA 0.517 5.067 4.550 0.000 0.000 0.335 36 Y C -0.895 174.970 175.900 -0.059 0.000 1.155 36 Y CA -1.351 56.720 58.100 -0.047 0.000 1.046 36 Y CB 1.248 39.684 38.460 -0.039 0.000 1.303 36 Y HN 0.529 nan 8.280 nan 0.000 0.460 37 E N 1.875 122.070 120.200 -0.009 0.000 2.174 37 E HA 0.223 4.574 4.350 0.000 0.000 0.282 37 E C -1.325 175.254 176.600 -0.036 0.000 0.992 37 E CA -0.686 55.648 56.400 -0.111 0.000 0.803 37 E CB 0.776 30.427 29.700 -0.081 0.000 1.090 37 E HN 0.717 nan 8.360 nan 0.000 0.396 38 N N 2.973 121.605 118.700 -0.113 0.000 2.406 38 N HA 0.234 4.974 4.740 0.000 0.000 0.251 38 N C -1.320 174.125 175.510 -0.108 0.000 1.069 38 N CA -0.184 52.855 53.050 -0.019 0.000 0.947 38 N CB 1.044 39.517 38.487 -0.022 0.000 1.111 38 N HN 0.492 nan 8.380 nan 0.000 0.497 39 A N 3.209 125.902 122.820 -0.212 0.000 2.316 39 A HA 0.233 4.553 4.320 0.000 0.000 0.311 39 A C 0.034 177.567 177.584 -0.085 0.000 1.339 39 A CA -0.564 51.320 52.037 -0.255 0.000 0.960 39 A CB 0.067 18.677 19.000 -0.650 0.000 1.152 39 A HN 0.734 nan 8.150 nan 0.000 0.547 40 E N 1.910 122.096 120.200 -0.024 0.000 2.324 40 E HA 0.337 4.688 4.350 0.000 0.000 0.271 40 E C -0.217 176.424 176.600 0.067 0.000 1.028 40 E CA 0.104 56.518 56.400 0.024 0.000 0.890 40 E CB 0.954 30.659 29.700 0.008 0.000 1.004 40 E HN 0.818 nan 8.360 nan 0.000 0.431 41 V N 2.263 122.233 119.914 0.094 0.000 2.604 41 V HA 0.514 4.634 4.120 0.000 0.000 0.305 41 V C -0.699 175.438 176.094 0.072 0.000 1.043 41 V CA -1.039 61.325 62.300 0.107 0.000 0.888 41 V CB 1.934 33.851 31.823 0.158 0.000 0.995 41 V HN 0.673 nan 8.190 nan 0.000 0.429 42 D N 3.850 124.284 120.400 0.058 0.000 2.295 42 D HA 0.318 4.958 4.640 0.000 0.000 0.248 42 D C 1.014 177.340 176.300 0.042 0.000 1.154 42 D CA -0.162 53.863 54.000 0.042 0.000 0.857 42 D CB 1.460 42.280 40.800 0.032 0.000 1.117 42 D HN 0.622 nan 8.370 nan 0.000 0.468 43 L N 2.742 123.989 121.223 0.041 0.000 2.191 43 L HA -0.167 4.173 4.340 0.000 0.000 0.212 43 L C 1.680 178.567 176.870 0.028 0.000 1.103 43 L CA 0.954 55.818 54.840 0.039 0.000 0.769 43 L CB -0.159 41.926 42.059 0.044 0.000 0.908 43 L HN 0.439 nan 8.230 nan 0.000 0.438 44 Q N -0.423 119.391 119.800 0.024 0.000 2.451 44 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 44 Q C 0.344 176.353 176.000 0.014 0.000 0.947 44 Q CA 0.465 56.279 55.803 0.018 0.000 0.937 44 Q CB 0.522 29.270 28.738 0.016 0.000 1.025 44 Q HN 0.375 nan 8.270 nan 0.000 0.511 45 A N 0.413 123.243 122.820 0.017 0.000 3.007 45 A HA 0.411 4.731 4.320 0.000 0.000 0.314 45 A C -1.125 176.470 177.584 0.019 0.000 1.153 45 A CA -0.601 51.445 52.037 0.015 0.000 0.780 45 A CB 0.063 19.073 19.000 0.016 0.000 1.258 45 A HN 0.189 nan 8.150 nan 0.000 0.460 46 L N 3.407 124.637 121.223 0.011 0.000 2.367 46 L HA 0.351 4.691 4.340 0.000 0.000 0.275 46 L C -1.441 175.435 176.870 0.009 0.000 1.129 46 L CA -1.382 53.464 54.840 0.011 0.000 0.839 46 L CB 0.499 42.551 42.059 -0.011 0.000 1.133 46 L HN 0.487 nan 8.230 nan 0.000 0.453 47 P HA 0.065 nan 4.420 nan 0.000 0.272 47 P C 0.383 177.683 177.300 0.000 0.000 1.230 47 P CA -0.328 62.793 63.100 0.036 0.000 0.788 47 P CB 1.088 32.845 31.700 0.094 0.000 0.949 48 E N 0.358 120.561 120.200 0.005 0.000 2.072 48 E HA -0.157 4.193 4.350 0.000 0.000 0.191 48 E C 1.528 178.112 176.600 -0.027 0.000 0.985 48 E CA 1.724 58.115 56.400 -0.014 0.000 0.801 48 E CB -0.937 28.761 29.700 -0.004 0.000 0.750 48 E HN 0.773 nan 8.360 nan 0.000 0.452 49 D N 0.317 120.721 120.400 0.007 0.000 2.218 49 D HA -0.099 4.541 4.640 0.000 0.000 0.204 49 D C 1.235 177.454 176.300 -0.134 0.000 0.976 49 D CA 0.404 54.411 54.000 0.010 0.000 0.853 49 D CB -0.614 40.257 40.800 0.118 0.000 0.939 49 D HN 0.308 nan 8.370 nan 0.000 0.481 53 L N 0.568 121.743 121.223 -0.080 0.000 2.202 53 L HA 0.446 4.786 4.340 0.000 0.000 0.205 53 L C 1.122 177.987 176.870 -0.009 0.000 1.083 53 L CA 1.322 56.136 54.840 -0.043 0.000 0.790 53 L CB 0.144 42.159 42.059 -0.073 0.000 0.942 53 L HN 0.261 nan 8.230 nan 0.000 0.452 54 N N -0.114 118.538 118.700 -0.080 0.000 2.716 54 N HA 0.178 4.918 4.740 0.000 0.000 0.253 54 N C -1.973 173.460 175.510 -0.127 0.000 1.170 54 N CA -2.089 50.912 53.050 -0.080 0.000 0.807 54 N CB 1.106 39.491 38.487 -0.170 0.000 1.183 54 N HN -0.222 nan 8.380 nan 0.000 0.524 55 P HA -0.180 nan 4.420 nan 0.000 0.218 55 P C 0.521 177.647 177.300 -0.289 0.000 1.146 55 P CA 1.416 64.390 63.100 -0.210 0.000 0.820 55 P CB 0.005 31.537 31.700 -0.280 0.000 0.778 56 Y N -0.624 119.488 120.300 -0.313 0.000 2.561 56 Y HA 0.224 4.774 4.550 0.000 0.000 0.291 56 Y C 1.894 177.640 175.900 -0.257 0.000 1.141 56 Y CA 0.351 58.268 58.100 -0.305 0.000 1.303 56 Y CB -0.999 37.194 38.460 -0.445 0.000 1.015 56 Y HN -0.020 nan 8.280 nan 0.000 0.547 57 G N 2.104 110.829 108.800 -0.126 0.000 2.393 57 G HA2 -0.291 3.669 3.960 0.000 0.000 0.299 57 G HA3 -0.291 3.669 3.960 0.000 0.000 0.299 57 G C 0.118 174.967 174.900 -0.086 0.000 0.990 57 G CA 0.621 45.653 45.100 -0.115 0.000 1.118 57 G HN 0.453 nan 8.290 nan 0.000 0.513 58 T N -3.309 111.172 114.554 -0.121 0.000 2.950 58 T HA 0.828 5.178 4.350 0.000 0.000 0.288 58 T C 0.162 174.857 174.700 -0.007 0.000 1.035 58 T CA -0.350 61.713 62.100 -0.061 0.000 1.028 58 T CB 2.737 71.552 68.868 -0.088 0.000 1.109 58 T HN 1.607 nan 8.240 nan 0.000 0.514 59 V N -1.588 118.359 119.914 0.055 0.000 2.769 59 V HA 0.832 4.952 4.120 0.000 0.000 0.312 59 V C -2.869 173.304 176.094 0.132 0.000 1.061 59 V CA -2.803 59.566 62.300 0.115 0.000 0.931 59 V CB 1.433 33.340 31.823 0.140 0.000 1.010 59 V HN 0.899 nan 8.190 nan 0.000 0.433 60 P HA 0.376 nan 4.420 nan 0.000 0.275 60 P C -0.476 176.934 177.300 0.183 0.000 1.228 60 P CA 0.189 63.388 63.100 0.165 0.000 0.786 60 P CB 1.066 32.851 31.700 0.141 0.000 0.927 61 T N 2.907 117.601 114.554 0.233 0.000 2.841 61 T HA 0.439 4.789 4.350 0.000 0.000 0.285 61 T C -0.543 174.338 174.700 0.302 0.000 0.991 61 T CA -0.353 61.900 62.100 0.255 0.000 0.966 61 T CB 0.868 69.844 68.868 0.178 0.000 0.962 61 T HN 0.241 nan 8.240 nan 0.000 0.438 62 L N 4.656 126.004 121.223 0.208 0.000 2.329 62 L HA 0.818 5.158 4.340 0.000 0.000 0.279 62 L C -1.185 175.783 176.870 0.163 0.000 1.014 62 L CA -0.518 54.425 54.840 0.172 0.000 0.814 62 L CB 1.501 43.622 42.059 0.103 0.000 1.257 62 L HN 0.433 nan 8.230 nan 0.000 0.424 63 V N 3.892 123.917 119.914 0.186 0.000 2.407 63 V HA 0.446 4.566 4.120 0.000 0.000 0.291 63 V C -1.104 175.065 176.094 0.125 0.000 1.018 63 V CA -0.527 61.866 62.300 0.155 0.000 0.842 63 V CB 1.424 33.381 31.823 0.224 0.000 0.996 63 V HN 0.741 nan 8.190 nan 0.000 0.426 64 D N 4.460 124.913 120.400 0.090 0.000 2.471 64 D HA 0.488 5.128 4.640 0.000 0.000 0.245 64 D C 0.583 176.939 176.300 0.093 0.000 1.116 64 D CA -0.476 53.599 54.000 0.125 0.000 0.853 64 D CB 1.278 42.193 40.800 0.191 0.000 1.123 64 D HN 0.571 nan 8.370 nan 0.000 0.540 65 R N 2.722 123.282 120.500 0.099 0.000 3.788 65 R HA -0.288 4.052 4.340 0.000 0.000 0.437 65 R C 0.293 176.628 176.300 0.058 0.000 0.259 65 R CA 2.660 58.805 56.100 0.075 0.000 1.341 65 R CB -1.179 29.164 30.300 0.073 0.000 0.893 65 R HN 0.505 nan 8.270 nan 0.000 0.578 66 D N 0.064 120.488 120.400 0.040 0.000 2.354 66 D HA 0.066 4.706 4.640 0.000 0.000 0.209 66 D C 0.151 176.455 176.300 0.007 0.000 1.015 66 D CA 0.337 54.353 54.000 0.026 0.000 0.867 66 D CB 0.036 40.848 40.800 0.019 0.000 0.933 66 D HN 0.100 nan 8.370 nan 0.000 0.520 67 L N 1.854 123.067 121.223 -0.017 0.000 2.290 67 L HA 0.190 4.530 4.340 0.000 0.000 0.284 67 L C -0.684 176.150 176.870 -0.060 0.000 1.078 67 L CA -0.248 54.546 54.840 -0.077 0.000 0.815 67 L CB 1.384 43.337 42.059 -0.177 0.000 1.162 67 L HN -0.349 nan 8.230 nan 0.000 0.435 68 V N 6.881 126.768 119.914 -0.046 0.000 2.398 68 V HA 0.499 4.619 4.120 0.000 0.000 0.286 68 V C 0.058 176.107 176.094 -0.075 0.000 1.026 68 V CA -0.543 61.759 62.300 0.003 0.000 0.868 68 V CB 1.379 33.247 31.823 0.074 0.000 0.982 68 V HN 0.636 nan 8.190 nan 0.000 0.443 69 L N 5.559 126.745 121.223 -0.062 0.000 2.388 69 L HA 0.758 5.099 4.340 0.000 0.000 0.264 69 L C -0.836 176.011 176.870 -0.039 0.000 0.998 69 L CA -0.477 54.241 54.840 -0.202 0.000 0.817 69 L CB 2.085 44.012 42.059 -0.220 0.000 1.338 69 L HN 0.724 nan 8.230 nan 0.000 0.414 70 F N -0.315 119.598 119.950 -0.062 0.000 2.675 70 F HA 0.628 5.156 4.527 0.000 0.000 0.324 70 F C -0.238 175.516 175.800 -0.077 0.000 1.106 70 F CA -1.241 56.724 58.000 -0.058 0.000 0.970 70 F CB 1.222 40.175 39.000 -0.079 0.000 1.385 70 F HN 0.604 nan 8.300 nan 0.000 0.489 71 N N 0.539 119.344 118.700 0.174 0.000 4.073 71 N HA -0.191 4.549 4.740 0.000 0.000 0.298 71 N C 0.577 176.098 175.510 0.020 0.000 2.176 71 N CA 0.672 53.745 53.050 0.038 0.000 2.735 71 N CB 0.070 38.550 38.487 -0.013 0.000 0.403 71 N HN 1.161 nan 8.380 nan 0.000 0.602 72 S N 4.060 119.776 115.700 0.027 0.000 2.402 72 S HA -0.186 4.285 4.470 0.000 0.000 0.229 72 S C 1.814 176.459 174.600 0.075 0.000 1.021 72 S CA 1.318 59.561 58.200 0.073 0.000 0.974 72 S CB -0.099 63.181 63.200 0.133 0.000 0.800 72 S HN 0.753 nan 8.310 nan 0.000 0.484 73 R N 1.196 121.746 120.500 0.083 0.000 2.091 73 R HA -0.002 4.339 4.340 0.000 0.000 0.238 73 R C 2.204 178.543 176.300 0.065 0.000 1.136 73 R CA 1.760 57.927 56.100 0.112 0.000 0.959 73 R CB -0.462 29.906 30.300 0.113 0.000 0.856 73 R HN 0.519 nan 8.270 nan 0.000 0.437 74 I N 0.880 121.461 120.570 0.019 0.000 2.286 74 I HA -0.158 4.013 4.170 0.000 0.000 0.245 74 I C 1.414 177.560 176.117 0.047 0.000 1.104 74 I CA 0.491 61.788 61.300 -0.005 0.000 1.397 74 I CB -0.063 37.879 38.000 -0.096 0.000 1.072 74 I HN 0.138 nan 8.210 nan 0.000 0.417 78 Y N 3.022 123.317 120.300 -0.009 0.000 2.128 78 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 78 Y C 2.117 178.018 175.900 0.002 0.000 1.154 78 Y CA 2.002 60.090 58.100 -0.021 0.000 1.149 78 Y CB -0.376 38.071 38.460 -0.022 0.000 0.976 78 Y HN -0.011 nan 8.280 nan 0.000 0.505 79 L N -0.139 121.014 121.223 -0.117 0.000 2.046 79 L HA -0.214 4.126 4.340 0.000 0.000 0.208 79 L C 2.219 179.065 176.870 -0.041 0.000 1.077 79 L CA 1.839 56.646 54.840 -0.053 0.000 0.747 79 L CB -0.655 41.481 42.059 0.129 0.000 0.896 79 L HN 0.205 nan 8.230 nan 0.000 0.432 80 D N -0.152 120.226 120.400 -0.036 0.000 2.178 80 D HA -0.176 4.465 4.640 0.000 0.000 0.202 80 D C 2.055 178.295 176.300 -0.100 0.000 0.974 80 D CA 1.136 55.117 54.000 -0.032 0.000 0.841 80 D CB 0.239 41.030 40.800 -0.015 0.000 0.953 80 D HN 0.326 nan 8.370 nan 0.000 0.478 81 E N -0.874 119.226 120.200 -0.167 0.000 2.122 81 E HA -0.057 4.293 4.350 0.000 0.000 0.190 81 E C 1.989 178.400 176.600 -0.316 0.000 0.977 81 E CA 0.295 56.580 56.400 -0.193 0.000 0.820 81 E CB 0.137 29.755 29.700 -0.137 0.000 0.770 81 E HN -0.019 nan 8.360 nan 0.000 0.462 82 R N 0.376 120.524 120.500 -0.586 0.000 2.115 82 R HA -0.020 4.320 4.340 0.000 0.000 0.226 82 R C -0.216 175.515 176.300 -0.947 0.000 1.100 82 R CA 0.953 56.523 56.100 -0.883 0.000 0.980 82 R CB 0.060 29.469 30.300 -1.484 0.000 0.875 82 R HN -0.035 nan 8.270 nan 0.000 0.445 83 F N 0.003 119.839 119.950 -0.189 0.000 2.451 83 F HA 0.417 4.944 4.527 0.000 0.000 0.367 83 F C -1.850 173.906 175.800 -0.073 0.000 1.100 83 F CA -2.798 55.146 58.000 -0.093 0.000 1.171 83 F CB 2.013 40.969 39.000 -0.074 0.000 1.405 83 F HN -0.068 nan 8.300 nan 0.000 0.482 84 P HA -0.100 nan 4.420 nan 0.000 0.217 84 P C 0.078 177.284 177.300 -0.157 0.000 1.151 84 P CA 1.462 64.510 63.100 -0.087 0.000 0.828 84 P CB 0.206 31.836 31.700 -0.116 0.000 0.788 85 H N -0.610 118.490 119.070 0.049 0.000 2.463 85 H HA 0.264 4.820 4.556 0.000 0.000 0.332 85 H C -2.007 173.349 175.328 0.047 0.000 1.127 85 H CA -2.119 53.952 56.048 0.039 0.000 1.238 85 H CB 0.671 30.450 29.762 0.029 0.000 1.478 85 H HN 0.041 nan 8.280 nan 0.000 0.499 86 P HA 0.122 nan 4.420 nan 0.000 0.278 86 P C -2.721 174.596 177.300 0.029 0.000 1.238 86 P CA -1.618 61.552 63.100 0.117 0.000 0.794 86 P CB 0.625 32.380 31.700 0.093 0.000 0.955 87 P HA 0.207 nan 4.420 nan 0.000 0.276 87 P C -0.364 176.926 177.300 -0.018 0.000 1.235 87 P CA 0.211 63.268 63.100 -0.073 0.000 0.772 87 P CB 0.902 32.530 31.700 -0.120 0.000 0.871 91 V N -0.667 119.149 119.914 -0.162 0.000 2.795 91 V HA 0.066 4.186 4.120 0.000 0.000 0.243 91 V C 0.089 176.226 176.094 0.071 0.000 1.069 91 V CA 0.958 63.209 62.300 -0.081 0.000 1.089 91 V CB -0.057 31.699 31.823 -0.113 0.000 0.756 91 V HN 0.508 nan 8.190 nan 0.000 0.471 92 Y N 1.138 121.426 120.300 -0.020 0.000 2.442 92 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 92 Y C -1.160 174.726 175.900 -0.024 0.000 1.129 92 Y CA -3.300 54.788 58.100 -0.020 0.000 1.365 92 Y CB -0.564 37.885 38.460 -0.018 0.000 1.233 92 Y HN 0.084 nan 8.280 nan 0.000 0.529 93 P HA -0.214 nan 4.420 nan 0.000 0.216 93 P C 1.683 179.010 177.300 0.046 0.000 1.153 93 P CA 1.464 64.598 63.100 0.057 0.000 0.858 93 P CB 0.308 32.023 31.700 0.024 0.000 0.789 94 V N -0.238 119.711 119.914 0.059 0.000 2.261 94 V HA -0.251 3.869 4.120 0.000 0.000 0.246 94 V C 2.347 178.464 176.094 0.039 0.000 1.047 94 V CA 2.539 64.862 62.300 0.038 0.000 1.015 94 V CB -1.457 30.385 31.823 0.032 0.000 0.642 94 V HN 0.164 nan 8.190 nan 0.000 0.446 95 S N -0.320 115.425 115.700 0.075 0.000 2.382 95 S HA -0.212 4.258 4.470 0.000 0.000 0.228 95 S C 2.033 176.631 174.600 -0.003 0.000 1.027 95 S CA 1.510 59.728 58.200 0.030 0.000 0.991 95 S CB -0.364 62.848 63.200 0.021 0.000 0.823 95 S HN 0.540 nan 8.310 nan 0.000 0.469 96 R N 1.346 121.848 120.500 0.003 0.000 2.096 96 R HA 0.021 4.361 4.340 0.000 0.000 0.235 96 R C 2.602 178.884 176.300 -0.031 0.000 1.127 96 R CA 1.266 57.355 56.100 -0.018 0.000 0.968 96 R CB -0.504 29.791 30.300 -0.009 0.000 0.861 96 R HN 0.430 nan 8.270 nan 0.000 0.440 97 A N 1.498 124.304 122.820 -0.022 0.000 1.898 97 A HA -0.157 4.163 4.320 0.000 0.000 0.216 97 A C 1.886 179.441 177.584 -0.049 0.000 1.181 97 A CA 1.252 53.268 52.037 -0.035 0.000 0.620 97 A CB -0.226 18.759 19.000 -0.025 0.000 0.819 97 A HN 0.175 nan 8.150 nan 0.000 0.442 98 K N -0.242 120.134 120.400 -0.041 0.000 2.063 98 K HA -0.175 4.146 4.320 0.000 0.000 0.208 98 K C 1.553 178.110 176.600 -0.072 0.000 1.048 98 K CA 1.635 57.891 56.287 -0.052 0.000 0.928 98 K CB -0.252 32.225 32.500 -0.039 0.000 0.713 98 K HN 0.398 nan 8.250 nan 0.000 0.442 99 D N 0.295 120.654 120.400 -0.068 0.000 2.097 99 D HA -0.100 4.540 4.640 0.000 0.000 0.197 99 D C 1.944 178.162 176.300 -0.137 0.000 0.984 99 D CA 1.014 54.962 54.000 -0.088 0.000 0.826 99 D CB -0.106 40.652 40.800 -0.069 0.000 0.973 99 D HN 0.138 nan 8.370 nan 0.000 0.460 100 R N -0.053 120.375 120.500 -0.120 0.000 2.117 100 R HA -0.142 4.198 4.340 0.000 0.000 0.243 100 R C 2.203 178.396 176.300 -0.177 0.000 1.143 100 R CA 0.672 56.685 56.100 -0.146 0.000 0.968 100 R CB -0.366 29.875 30.300 -0.098 0.000 0.863 100 R HN 0.154 nan 8.270 nan 0.000 0.444 101 L N 0.978 122.116 121.223 -0.142 0.000 2.095 101 L HA 0.023 4.363 4.340 0.000 0.000 0.204 101 L C 1.069 177.826 176.870 -0.188 0.000 1.080 101 L CA 1.133 55.887 54.840 -0.144 0.000 0.759 101 L CB -0.252 41.744 42.059 -0.105 0.000 0.914 101 L HN 0.049 nan 8.230 nan 0.000 0.439 105 R N 0.373 120.703 120.500 -0.285 0.000 2.073 105 R HA 0.108 4.448 4.340 0.000 0.000 0.229 105 R C 2.014 178.052 176.300 -0.438 0.000 1.120 105 R CA 2.031 57.950 56.100 -0.303 0.000 0.967 105 R CB -0.357 29.764 30.300 -0.298 0.000 0.862 105 R HN 0.393 nan 8.270 nan 0.000 0.436 106 I N 0.940 121.186 120.570 -0.540 0.000 2.091 106 I HA -0.324 3.846 4.170 0.000 0.000 0.239 106 I C 2.738 178.650 176.117 -0.342 0.000 1.061 106 I CA 1.418 62.376 61.300 -0.570 0.000 1.317 106 I CB -0.325 37.432 38.000 -0.406 0.000 1.031 106 I HN 0.204 nan 8.210 nan 0.000 0.401 107 E N 0.541 120.515 120.200 -0.377 0.000 2.153 107 E HA -0.278 4.072 4.350 0.000 0.000 0.194 107 E C 2.073 178.627 176.600 -0.076 0.000 0.988 107 E CA 1.474 57.630 56.400 -0.407 0.000 0.811 107 E CB -0.036 29.570 29.700 -0.158 0.000 0.746 107 E HN 0.593 nan 8.360 nan 0.000 0.466 108 Q N -0.267 119.485 119.800 -0.080 0.000 2.163 108 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 108 Q C 0.936 176.960 176.000 0.039 0.000 0.954 108 Q CA 1.309 57.110 55.803 -0.004 0.000 0.851 108 Q CB 0.265 28.977 28.738 -0.044 0.000 0.928 108 Q HN 0.086 nan 8.270 nan 0.000 0.459 109 D N -1.086 119.304 120.400 -0.017 0.000 2.324 109 D HA -0.039 4.601 4.640 0.000 0.000 0.212 109 D C 1.223 177.712 176.300 0.315 0.000 0.984 109 D CA 0.537 54.572 54.000 0.059 0.000 0.885 109 D CB -0.010 40.733 40.800 -0.095 0.000 0.996 109 D HN 0.365 nan 8.370 nan 0.000 0.505 110 W N -0.129 121.263 121.300 0.153 0.000 2.640 110 W HA 0.110 4.770 4.660 0.000 0.000 0.271 110 W C 1.772 178.488 176.519 0.328 0.000 1.218 110 W CA -0.218 57.263 57.345 0.227 0.000 1.382 110 W CB -1.192 28.417 29.460 0.249 0.000 1.067 110 W HN -0.032 nan 8.180 nan 0.000 0.590 111 Y N 0.853 121.345 120.300 0.321 0.000 2.224 111 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 111 Y C -0.356 175.649 175.900 0.175 0.000 1.146 111 Y CA 0.680 58.911 58.100 0.219 0.000 1.182 111 Y CB -2.339 36.242 38.460 0.202 0.000 0.983 111 Y HN -0.057 nan 8.280 nan 0.000 0.524 112 P HA -0.088 nan 4.420 nan 0.000 0.217 112 P C 1.621 179.019 177.300 0.164 0.000 1.150 112 P CA 2.123 65.350 63.100 0.213 0.000 0.832 112 P CB -0.061 31.748 31.700 0.182 0.000 0.787 113 T N -0.113 114.549 114.554 0.180 0.000 2.833 113 T HA -0.125 4.225 4.350 0.000 0.000 0.269 113 T C 1.642 176.399 174.700 0.095 0.000 1.054 113 T CA 0.875 63.054 62.100 0.132 0.000 1.135 113 T CB -0.780 68.174 68.868 0.144 0.000 0.869 113 T HN 0.009 nan 8.240 nan 0.000 0.466 114 L N 1.394 122.679 121.223 0.103 0.000 2.056 114 L HA 0.198 4.538 4.340 0.000 0.000 0.207 114 L C 2.589 179.472 176.870 0.021 0.000 1.078 114 L CA 1.644 56.506 54.840 0.037 0.000 0.749 114 L CB -0.957 41.091 42.059 -0.019 0.000 0.901 114 L HN 0.196 nan 8.230 nan 0.000 0.433 115 A N -0.432 122.415 122.820 0.046 0.000 1.933 115 A HA -0.267 4.053 4.320 0.000 0.000 0.218 115 A C 2.459 180.070 177.584 0.046 0.000 1.175 115 A CA 1.995 54.061 52.037 0.047 0.000 0.628 115 A CB -0.641 18.411 19.000 0.086 0.000 0.814 115 A HN 0.521 nan 8.150 nan 0.000 0.444 116 K N -0.211 120.222 120.400 0.055 0.000 2.057 116 K HA -0.053 4.268 4.320 0.000 0.000 0.206 116 K C 1.988 178.605 176.600 0.029 0.000 1.050 116 K CA 1.184 57.499 56.287 0.046 0.000 0.935 116 K CB -0.339 32.193 32.500 0.054 0.000 0.715 116 K HN 0.339 nan 8.250 nan 0.000 0.439 117 A N 0.905 123.739 122.820 0.024 0.000 2.178 117 A HA -0.141 4.179 4.320 0.000 0.000 0.218 117 A C 1.277 178.863 177.584 0.002 0.000 1.157 117 A CA 1.484 53.527 52.037 0.009 0.000 0.689 117 A CB -0.248 18.753 19.000 0.002 0.000 0.787 117 A HN 0.552 nan 8.150 nan 0.000 0.465 118 E N -1.659 118.545 120.200 0.007 0.000 2.434 118 E HA 0.077 4.427 4.350 0.000 0.000 0.207 118 E C 0.956 177.561 176.600 0.010 0.000 0.929 118 E CA 0.354 56.756 56.400 0.003 0.000 1.001 118 E CB 0.209 29.909 29.700 -0.000 0.000 1.016 118 E HN 0.718 nan 8.360 nan 0.000 0.502 119 N N 0.312 119.022 118.700 0.018 0.000 2.197 119 N HA 0.087 4.827 4.740 0.000 0.000 0.201 119 N C 0.648 176.171 175.510 0.021 0.000 1.148 119 N CA -0.142 52.921 53.050 0.022 0.000 0.883 119 N CB 1.191 39.697 38.487 0.032 0.000 1.012 119 N HN -0.029 nan 8.380 nan 0.000 0.507 120 G N 0.552 109.363 108.800 0.019 0.000 2.563 120 G HA2 0.212 4.173 3.960 0.000 0.000 0.283 120 G HA3 0.212 4.173 3.960 0.000 0.000 0.283 120 G C 0.413 175.320 174.900 0.012 0.000 1.309 120 G CA -0.329 44.782 45.100 0.018 0.000 1.022 120 G HN 0.088 nan 8.290 nan 0.000 0.501 121 T N -2.125 112.436 114.554 0.011 0.000 2.701 121 T HA 0.144 4.494 4.350 0.000 0.000 0.303 121 T C 1.098 175.801 174.700 0.004 0.000 1.030 121 T CA 0.102 62.207 62.100 0.007 0.000 1.010 121 T CB 0.839 69.712 68.868 0.008 0.000 1.007 121 T HN 0.414 nan 8.240 nan 0.000 0.532 122 E N 0.149 120.349 120.200 0.001 0.000 2.204 122 E HA -0.068 4.282 4.350 0.000 0.000 0.194 122 E C 2.032 178.630 176.600 -0.003 0.000 0.989 122 E CA 0.726 57.124 56.400 -0.003 0.000 0.824 122 E CB -0.111 29.586 29.700 -0.005 0.000 0.756 122 E HN 0.496 nan 8.360 nan 0.000 0.477 123 K N 1.183 121.583 120.400 0.000 0.000 2.007 123 K HA -0.073 4.247 4.320 0.000 0.000 0.206 123 K C 2.049 178.651 176.600 0.004 0.000 1.047 123 K CA 0.842 57.130 56.287 0.001 0.000 0.937 123 K CB -0.250 32.252 32.500 0.004 0.000 0.718 123 K HN 0.201 nan 8.250 nan 0.000 0.438 124 E N 0.787 120.992 120.200 0.008 0.000 2.070 124 E HA -0.216 4.135 4.350 0.000 0.000 0.197 124 E C 2.047 178.653 176.600 0.009 0.000 1.004 124 E CA 1.535 57.943 56.400 0.012 0.000 0.805 124 E CB -0.063 29.647 29.700 0.017 0.000 0.744 124 E HN 0.254 nan 8.360 nan 0.000 0.451 125 K N -0.017 120.386 120.400 0.004 0.000 2.063 125 K HA -0.120 4.200 4.320 0.000 0.000 0.208 125 K C 2.257 178.852 176.600 -0.009 0.000 1.048 125 K CA 1.787 58.073 56.287 -0.001 0.000 0.928 125 K CB -0.156 32.341 32.500 -0.006 0.000 0.713 125 K HN 0.153 nan 8.250 nan 0.000 0.442 126 T N -0.092 114.455 114.554 -0.011 0.000 2.942 126 T HA -0.101 4.249 4.350 0.000 0.000 0.265 126 T C 2.016 176.706 174.700 -0.015 0.000 1.062 126 T CA 1.257 63.346 62.100 -0.018 0.000 1.139 126 T CB -0.050 68.808 68.868 -0.017 0.000 0.883 126 T HN 0.187 nan 8.240 nan 0.000 0.468 127 S N 1.580 117.277 115.700 -0.005 0.000 2.345 127 S HA 0.034 4.504 4.470 0.000 0.000 0.219 127 S C 2.499 177.102 174.600 0.004 0.000 1.031 127 S CA 1.090 59.291 58.200 0.001 0.000 0.984 127 S CB -0.699 62.507 63.200 0.009 0.000 0.874 127 S HN 0.488 nan 8.310 nan 0.000 0.451 128 A N 1.614 124.439 122.820 0.009 0.000 1.892 128 A HA -0.058 4.263 4.320 0.000 0.000 0.218 128 A C 2.174 179.757 177.584 -0.002 0.000 1.188 128 A CA 1.825 53.871 52.037 0.015 0.000 0.631 128 A CB -1.122 17.891 19.000 0.022 0.000 0.822 128 A HN 0.537 nan 8.150 nan 0.000 0.447 129 L N -0.394 120.818 121.223 -0.018 0.000 2.079 129 L HA -0.167 4.173 4.340 0.000 0.000 0.210 129 L C 2.422 179.259 176.870 -0.054 0.000 1.081 129 L CA 2.423 57.237 54.840 -0.042 0.000 0.752 129 L CB -0.563 41.463 42.059 -0.055 0.000 0.896 129 L HN 0.519 nan 8.230 nan 0.000 0.433 130 K N -1.323 119.053 120.400 -0.039 0.000 2.057 130 K HA -0.192 4.129 4.320 0.000 0.000 0.206 130 K C 2.185 178.774 176.600 -0.018 0.000 1.050 130 K CA 1.155 57.420 56.287 -0.035 0.000 0.935 130 K CB -0.070 32.416 32.500 -0.023 0.000 0.715 130 K HN 0.313 nan 8.250 nan 0.000 0.439 131 Q N 0.611 120.409 119.800 -0.003 0.000 2.002 131 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 131 Q C 2.190 178.187 176.000 -0.005 0.000 0.988 131 Q CA 1.814 57.625 55.803 0.013 0.000 0.843 131 Q CB -0.144 28.613 28.738 0.033 0.000 0.908 131 Q HN 0.366 nan 8.270 nan 0.000 0.420 132 L N 0.614 121.820 121.223 -0.028 0.000 1.989 132 L HA -0.261 4.080 4.340 0.000 0.000 0.211 132 L C 2.747 179.575 176.870 -0.070 0.000 1.071 132 L CA 1.670 56.457 54.840 -0.089 0.000 0.749 132 L CB -0.485 41.529 42.059 -0.075 0.000 0.890 132 L HN 0.276 nan 8.230 nan 0.000 0.431 133 K N -0.349 120.028 120.400 -0.038 0.000 2.113 133 K HA -0.237 4.083 4.320 0.000 0.000 0.208 133 K C 2.067 178.701 176.600 0.058 0.000 1.047 133 K CA 1.439 57.724 56.287 -0.002 0.000 0.928 133 K CB 0.047 32.461 32.500 -0.143 0.000 0.716 133 K HN 0.241 nan 8.250 nan 0.000 0.446 134 E N 0.856 121.069 120.200 0.021 0.000 2.031 134 E HA -0.199 4.151 4.350 0.000 0.000 0.193 134 E C 1.910 178.544 176.600 0.056 0.000 0.994 134 E CA 1.675 58.099 56.400 0.041 0.000 0.800 134 E CB -0.076 29.643 29.700 0.032 0.000 0.752 134 E HN 0.545 nan 8.360 nan 0.000 0.447 135 E N 0.524 120.744 120.200 0.033 0.000 2.153 135 E HA -0.159 4.191 4.350 0.000 0.000 0.194 135 E C 2.426 179.054 176.600 0.046 0.000 0.988 135 E CA 0.722 57.158 56.400 0.060 0.000 0.811 135 E CB -0.419 29.339 29.700 0.098 0.000 0.746 135 E HN 0.209 nan 8.360 nan 0.000 0.466 136 L N 0.789 121.992 121.223 -0.033 0.000 2.027 136 L HA -0.127 4.214 4.340 0.000 0.000 0.206 136 L C 2.648 179.587 176.870 0.115 0.000 1.074 136 L CA 0.869 55.718 54.840 0.015 0.000 0.745 136 L CB -0.324 41.724 42.059 -0.018 0.000 0.898 136 L HN 0.098 nan 8.230 nan 0.000 0.433 137 L N -0.542 120.759 121.223 0.130 0.000 2.131 137 L HA -0.145 4.195 4.340 0.000 0.000 0.210 137 L C 2.593 179.526 176.870 0.106 0.000 1.092 137 L CA 1.166 56.074 54.840 0.114 0.000 0.759 137 L CB -1.057 41.082 42.059 0.134 0.000 0.903 137 L HN 0.360 nan 8.230 nan 0.000 0.435 138 G N 1.130 109.997 108.800 0.112 0.000 2.432 138 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 138 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 138 G C 1.364 176.339 174.900 0.126 0.000 1.135 138 G CA 0.933 46.099 45.100 0.110 0.000 0.767 138 G HN 0.607 nan 8.290 nan 0.000 0.550 139 I N -2.004 118.673 120.570 0.178 0.000 3.861 139 I HA 0.598 4.768 4.170 0.000 0.000 0.329 139 I C 2.284 178.517 176.117 0.194 0.000 1.321 139 I CA 0.291 61.695 61.300 0.174 0.000 1.126 139 I CB 0.271 38.411 38.000 0.233 0.000 1.018 139 I HN 0.041 nan 8.210 nan 0.000 0.407 140 A N 3.078 126.022 122.820 0.208 0.000 1.954 140 A HA -0.162 4.158 4.320 0.000 0.000 0.222 140 A C 0.189 177.857 177.584 0.140 0.000 1.199 140 A CA 2.329 54.486 52.037 0.200 0.000 0.657 140 A CB -2.096 16.952 19.000 0.080 0.000 0.823 140 A HN 0.498 nan 8.150 nan 0.000 0.463 141 P HA -0.061 nan 4.420 nan 0.000 0.226 141 P C 1.474 178.741 177.300 -0.055 0.000 1.153 141 P CA 0.715 63.820 63.100 0.009 0.000 0.777 141 P CB -0.189 31.510 31.700 -0.002 0.000 0.794 142 I N -1.304 119.196 120.570 -0.116 0.000 2.142 142 I HA -0.237 3.933 4.170 0.000 0.000 0.240 142 I C 2.216 178.087 176.117 -0.409 0.000 1.078 142 I CA 1.610 62.709 61.300 -0.335 0.000 1.343 142 I CB -0.860 36.824 38.000 -0.525 0.000 1.046 142 I HN -0.158 nan 8.210 nan 0.000 0.405 143 F N 0.933 120.728 119.950 -0.258 0.000 2.250 143 F HA -0.262 4.265 4.527 0.000 0.000 0.301 143 F C 2.672 178.382 175.800 -0.149 0.000 1.077 143 F CA 1.406 59.269 58.000 -0.228 0.000 1.348 143 F CB -0.591 38.306 39.000 -0.171 0.000 1.040 143 F HN 0.121 nan 8.300 nan 0.000 0.509 144 Q N 0.343 120.174 119.800 0.052 0.000 2.119 144 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 144 Q C 1.077 177.059 176.000 -0.031 0.000 0.972 144 Q CA 0.931 56.740 55.803 0.011 0.000 0.847 144 Q CB -0.096 28.645 28.738 0.005 0.000 0.903 144 Q HN 0.406 nan 8.270 nan 0.000 0.433 148 Y N -0.334 120.102 120.300 0.226 0.000 2.565 148 Y HA 0.542 5.092 4.550 0.001 0.000 0.325 148 Y C 1.018 177.067 175.900 0.248 0.000 1.221 148 Y CA -1.045 57.272 58.100 0.363 0.000 1.316 148 Y CB 0.219 38.845 38.460 0.277 0.000 1.404 148 Y HN -0.129 nan 8.280 nan 0.000 0.527 152 E N 0.285 120.555 120.200 0.116 0.000 2.299 152 E HA 0.065 4.416 4.350 0.000 0.000 0.193 152 E C -0.570 176.200 176.600 0.284 0.000 0.998 152 E CA 1.329 57.825 56.400 0.160 0.000 0.851 152 E CB 0.402 30.152 29.700 0.083 0.000 0.795 152 E HN 0.336 nan 8.360 nan 0.000 0.492 153 E N -0.612 119.704 120.200 0.194 0.000 2.256 153 E HA 0.142 4.492 4.350 0.000 0.000 0.267 153 E C -0.973 175.575 176.600 -0.087 0.000 0.892 153 E CA -1.040 55.411 56.400 0.086 0.000 0.775 153 E CB 0.977 30.695 29.700 0.031 0.000 1.207 153 E HN 0.053 nan 8.360 nan 0.000 0.420 154 F N 1.344 120.901 119.950 -0.655 0.000 2.572 154 F HA 0.367 4.894 4.527 0.000 0.000 0.370 154 F C 0.645 176.322 175.800 -0.204 0.000 1.103 154 F CA 1.067 58.668 58.000 -0.664 0.000 1.286 154 F CB 0.416 38.953 39.000 -0.772 0.000 1.105 154 F HN 0.427 nan 8.300 nan 0.000 0.583 155 G N 4.893 113.243 108.800 -0.750 0.000 2.706 155 G HA2 0.247 4.207 3.960 0.000 0.000 0.307 155 G HA3 0.247 4.207 3.960 0.000 0.000 0.307 155 G C -0.027 174.621 174.900 -0.420 0.000 1.307 155 G CA -0.655 44.208 45.100 -0.395 0.000 0.790 155 G HN 0.666 nan 8.290 nan 0.000 0.503 156 L N 0.256 121.386 121.223 -0.155 0.000 2.127 156 L HA -0.108 4.232 4.340 0.000 0.000 0.211 156 L C 2.981 179.872 176.870 0.034 0.000 1.089 156 L CA 0.763 55.585 54.840 -0.030 0.000 0.757 156 L CB -0.567 41.521 42.059 0.047 0.000 0.899 156 L HN 0.308 nan 8.230 nan 0.000 0.434 157 V N -0.133 119.759 119.914 -0.037 0.000 2.332 157 V HA -0.314 3.806 4.120 0.000 0.000 0.248 157 V C 2.084 178.208 176.094 0.050 0.000 1.055 157 V CA 1.981 64.279 62.300 -0.004 0.000 1.038 157 V CB -0.571 31.257 31.823 0.008 0.000 0.651 157 V HN 0.502 nan 8.190 nan 0.000 0.450 158 D N -0.377 119.988 120.400 -0.058 0.000 2.218 158 D HA -0.151 4.489 4.640 0.000 0.000 0.204 158 D C 2.029 178.384 176.300 0.091 0.000 0.976 158 D CA 1.697 55.707 54.000 0.016 0.000 0.853 158 D CB -0.190 40.431 40.800 -0.299 0.000 0.939 158 D HN 0.500 nan 8.370 nan 0.000 0.481 159 C N 0.391 119.702 119.300 0.017 0.000 2.449 159 C HA -0.091 4.369 4.460 0.000 0.000 0.283 159 C C 2.242 177.287 174.990 0.091 0.000 1.453 159 C CA -0.027 59.051 59.018 0.100 0.000 1.779 159 C CB -1.514 26.265 27.740 0.065 0.000 1.779 159 C HN 0.316 nan 8.230 nan 0.000 0.546 160 Y N -0.426 119.916 120.300 0.070 0.000 2.396 160 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 160 Y C 2.454 178.497 175.900 0.238 0.000 1.128 160 Y CA 0.838 59.022 58.100 0.139 0.000 1.194 160 Y CB -0.493 37.953 38.460 -0.023 0.000 1.124 160 Y HN 0.061 nan 8.280 nan 0.000 0.543 161 V N -0.436 119.658 119.914 0.300 0.000 2.346 161 V HA -0.223 3.897 4.120 0.000 0.000 0.244 161 V C 2.482 178.819 176.094 0.406 0.000 1.037 161 V CA 1.617 64.084 62.300 0.278 0.000 1.029 161 V CB -1.304 30.520 31.823 0.003 0.000 0.663 161 V HN 0.376 nan 8.190 nan 0.000 0.454 162 A N 0.838 123.919 122.820 0.434 0.000 1.865 162 A HA -0.154 4.166 4.320 0.000 0.000 0.217 162 A C 0.533 178.466 177.584 0.582 0.000 1.191 162 A CA 2.304 54.650 52.037 0.516 0.000 0.623 162 A CB -2.004 17.283 19.000 0.478 0.000 0.826 162 A HN 0.534 nan 8.150 nan 0.000 0.444 163 P HA -0.117 nan 4.420 nan 0.000 0.220 163 P C 1.672 179.173 177.300 0.336 0.000 1.148 163 P CA 0.842 64.097 63.100 0.258 0.000 0.803 163 P CB -0.067 31.582 31.700 -0.085 0.000 0.782 164 L N -1.160 120.228 121.223 0.274 0.000 2.027 164 L HA -0.108 4.233 4.340 0.000 0.000 0.206 164 L C 2.105 179.160 176.870 0.309 0.000 1.074 164 L CA 1.532 56.492 54.840 0.201 0.000 0.745 164 L CB -0.740 41.470 42.059 0.252 0.000 0.898 164 L HN -0.140 nan 8.230 nan 0.000 0.433 165 L N -1.158 120.325 121.223 0.433 0.000 2.131 165 L HA -0.253 4.087 4.340 0.000 0.000 0.210 165 L C 2.456 179.729 176.870 0.671 0.000 1.092 165 L CA 1.475 56.620 54.840 0.508 0.000 0.759 165 L CB -0.808 41.545 42.059 0.491 0.000 0.903 165 L HN 0.608 nan 8.230 nan 0.000 0.435 166 W N 1.672 123.269 121.300 0.495 0.000 2.379 166 W HA -0.193 4.467 4.660 0.000 0.000 0.307 166 W C 2.271 178.946 176.519 0.261 0.000 1.200 166 W CA 1.173 58.676 57.345 0.263 0.000 1.297 166 W CB 0.046 29.692 29.460 0.310 0.000 1.140 166 W HN 0.047 nan 8.180 nan 0.000 0.507 167 K N 0.717 121.301 120.400 0.306 0.000 2.063 167 K HA -0.186 4.134 4.320 0.000 0.000 0.208 167 K C 2.065 178.696 176.600 0.052 0.000 1.048 167 K CA 1.446 57.791 56.287 0.097 0.000 0.928 167 K CB -0.995 31.551 32.500 0.077 0.000 0.713 167 K HN 0.357 nan 8.250 nan 0.000 0.442 168 L N 1.113 122.401 121.223 0.109 0.000 2.046 168 L HA -0.173 4.167 4.340 0.000 0.000 0.208 168 L C 2.757 179.630 176.870 0.005 0.000 1.077 168 L CA 1.262 56.140 54.840 0.063 0.000 0.747 168 L CB -0.442 41.693 42.059 0.127 0.000 0.896 168 L HN 0.222 nan 8.230 nan 0.000 0.432 169 K N -0.056 120.365 120.400 0.035 0.000 2.032 169 K HA -0.240 4.080 4.320 0.000 0.000 0.209 169 K C 1.833 178.244 176.600 -0.315 0.000 1.048 169 K CA 1.849 58.072 56.287 -0.106 0.000 0.927 169 K CB -0.127 32.307 32.500 -0.111 0.000 0.712 169 K HN 0.375 nan 8.250 nan 0.000 0.441 170 H N -0.379 118.498 119.070 -0.322 0.000 2.556 170 H HA 0.090 4.646 4.556 0.001 0.000 0.268 170 H C 0.882 176.100 175.328 -0.183 0.000 0.996 170 H CA 0.519 56.381 56.048 -0.310 0.000 1.157 170 H CB 0.223 29.724 29.762 -0.434 0.000 1.355 170 H HN 0.127 nan 8.280 nan 0.000 0.597 171 L N -1.301 119.877 121.223 -0.074 0.000 2.728 171 L HA 0.280 4.621 4.340 0.000 0.000 0.238 171 L C 1.340 178.156 176.870 -0.090 0.000 1.143 171 L CA 0.437 55.238 54.840 -0.065 0.000 0.937 171 L CB 0.685 42.717 42.059 -0.046 0.000 1.225 171 L HN 0.483 nan 8.230 nan 0.000 0.507 172 G N -0.320 108.407 108.800 -0.123 0.000 2.195 172 G HA2 -0.240 3.720 3.960 0.000 0.000 0.224 172 G HA3 -0.240 3.720 3.960 0.000 0.000 0.224 172 G C 0.305 175.115 174.900 -0.150 0.000 0.990 172 G CA -0.110 44.913 45.100 -0.128 0.000 0.639 172 G HN 0.026 nan 8.290 nan 0.000 0.514 173 V N 1.402 121.212 119.914 -0.174 0.000 2.540 173 V HA 0.375 4.495 4.120 0.000 0.000 0.297 173 V C 0.563 176.473 176.094 -0.306 0.000 1.024 173 V CA 0.784 62.917 62.300 -0.278 0.000 1.105 173 V CB 1.151 32.773 31.823 -0.335 0.000 0.938 173 V HN 0.434 nan 8.190 nan 0.000 0.482 174 E N 3.578 123.567 120.200 -0.351 0.000 2.248 174 E HA 0.508 4.859 4.350 0.000 0.000 0.267 174 E C -1.452 174.931 176.600 -0.362 0.000 0.877 174 E CA -0.603 55.645 56.400 -0.252 0.000 0.759 174 E CB 2.100 31.726 29.700 -0.123 0.000 1.182 174 E HN 0.518 nan 8.360 nan 0.000 0.418 175 F N 1.777 121.699 119.950 -0.046 0.000 2.405 175 F HA 0.346 4.873 4.527 -0.000 0.000 0.355 175 F C 0.623 176.396 175.800 -0.044 0.000 1.121 175 F CA -0.243 57.726 58.000 -0.052 0.000 1.112 175 F CB 1.408 40.364 39.000 -0.074 0.000 1.126 175 F HN 0.285 nan 8.300 nan 0.000 0.481 176 T N -0.105 114.510 114.554 0.102 0.000 2.841 176 T HA 0.894 5.244 4.350 0.000 0.000 0.296 176 T C -0.069 174.663 174.700 0.054 0.000 1.166 176 T CA -0.554 61.581 62.100 0.059 0.000 1.007 176 T CB 1.432 70.311 68.868 0.018 0.000 1.253 176 T HN 1.243 nan 8.240 nan 0.000 0.511 177 G N 0.386 109.207 108.800 0.035 0.000 2.698 177 G HA2 0.012 3.972 3.960 0.000 0.000 0.225 177 G HA3 0.012 3.972 3.960 0.000 0.000 0.225 177 G C -0.225 174.696 174.900 0.034 0.000 1.345 177 G CA -0.464 44.654 45.100 0.031 0.000 0.871 177 G HN 1.124 nan 8.290 nan 0.000 0.540 178 T N 1.013 115.585 114.554 0.029 0.000 2.916 178 T HA 0.478 4.828 4.350 0.000 0.000 0.303 178 T C 1.794 176.510 174.700 0.026 0.000 1.025 178 T CA 2.241 64.355 62.100 0.024 0.000 1.142 178 T CB 0.575 69.456 68.868 0.022 0.000 0.947 178 T HN 2.517 nan 8.240 nan 0.000 0.544 179 G N 2.402 111.210 108.800 0.012 0.000 2.220 179 G HA2 -0.362 3.598 3.960 0.000 0.000 0.269 179 G HA3 -0.362 3.598 3.960 0.000 0.000 0.269 179 G C 1.345 176.219 174.900 -0.043 0.000 0.977 179 G CA 1.089 46.188 45.100 -0.001 0.000 0.634 179 G HN 1.028 nan 8.290 nan 0.000 0.539 180 S N 0.306 115.997 115.700 -0.014 0.000 2.442 180 S HA -0.048 4.423 4.470 0.000 0.000 0.236 180 S C 1.985 176.536 174.600 -0.082 0.000 1.007 180 S CA 1.827 60.011 58.200 -0.028 0.000 0.965 180 S CB -0.112 63.146 63.200 0.096 0.000 0.773 180 S HN 0.818 nan 8.310 nan 0.000 0.504 181 K N 1.497 121.864 120.400 -0.055 0.000 2.103 181 K HA 0.081 4.401 4.320 0.000 0.000 0.204 181 K C 2.237 178.786 176.600 -0.085 0.000 1.052 181 K CA 1.069 57.323 56.287 -0.055 0.000 0.945 181 K CB -0.623 31.861 32.500 -0.027 0.000 0.722 181 K HN 0.417 nan 8.250 nan 0.000 0.443 182 A N 1.534 124.300 122.820 -0.090 0.000 1.897 182 A HA -0.038 4.282 4.320 0.000 0.000 0.215 182 A C 2.079 179.547 177.584 -0.194 0.000 1.181 182 A CA 1.109 53.103 52.037 -0.073 0.000 0.620 182 A CB -0.451 18.551 19.000 0.004 0.000 0.821 182 A HN 0.334 nan 8.150 nan 0.000 0.443 183 I N -0.349 119.959 120.570 -0.436 0.000 2.179 183 I HA -0.248 3.922 4.170 0.000 0.000 0.242 183 I C 2.328 178.145 176.117 -0.500 0.000 1.088 183 I CA 1.241 62.039 61.300 -0.837 0.000 1.357 183 I CB -0.279 37.043 38.000 -1.130 0.000 1.051 183 I HN 0.191 nan 8.210 nan 0.000 0.409 184 K N 1.178 121.389 120.400 -0.316 0.000 2.026 184 K HA -0.093 4.228 4.320 0.000 0.000 0.208 184 K C 2.258 178.769 176.600 -0.148 0.000 1.048 184 K CA 1.585 57.767 56.287 -0.175 0.000 0.929 184 K CB -0.587 31.868 32.500 -0.075 0.000 0.713 184 K HN 0.311 nan 8.250 nan 0.000 0.439 185 A N 1.139 123.889 122.820 -0.116 0.000 1.940 185 A HA -0.174 4.146 4.320 0.000 0.000 0.219 185 A C 1.415 178.941 177.584 -0.097 0.000 1.176 185 A CA 0.833 52.817 52.037 -0.087 0.000 0.631 185 A CB -0.671 18.296 19.000 -0.056 0.000 0.814 185 A HN 0.349 nan 8.150 nan 0.000 0.446 189 R N 1.961 122.317 120.500 -0.240 0.000 2.075 189 R HA -0.088 4.252 4.340 0.000 0.000 0.232 189 R C 2.313 178.517 176.300 -0.160 0.000 1.126 189 R CA 2.022 58.009 56.100 -0.189 0.000 0.963 189 R CB 0.041 30.184 30.300 -0.261 0.000 0.858 189 R HN 0.181 nan 8.270 nan 0.000 0.435 190 V N -2.083 117.619 119.914 -0.353 0.000 2.446 190 V HA -0.018 4.102 4.120 0.000 0.000 0.244 190 V C 1.970 177.899 176.094 -0.275 0.000 1.039 190 V CA 0.893 63.048 62.300 -0.242 0.000 1.045 190 V CB -0.821 30.841 31.823 -0.268 0.000 0.681 190 V HN 0.049 nan 8.190 nan 0.000 0.459 191 F N 2.959 122.595 119.950 -0.525 0.000 2.269 191 F HA -0.022 4.505 4.527 0.001 0.000 0.301 191 F C 2.642 178.335 175.800 -0.178 0.000 1.082 191 F CA 1.538 59.143 58.000 -0.658 0.000 1.360 191 F CB -1.599 37.238 39.000 -0.272 0.000 1.041 191 F HN 0.467 nan 8.300 nan 0.000 0.512 192 T N -2.347 112.255 114.554 0.080 0.000 3.107 192 T HA 0.136 4.486 4.350 0.000 0.000 0.249 192 T C 0.848 175.578 174.700 0.050 0.000 1.096 192 T CA -0.328 61.824 62.100 0.086 0.000 1.012 192 T CB -0.272 68.632 68.868 0.062 0.000 0.977 192 T HN -0.013 nan 8.240 nan 0.000 0.527 193 R N 1.885 122.398 120.500 0.022 0.000 2.623 193 R HA 0.145 4.485 4.340 0.000 0.000 0.271 193 R C 0.704 177.011 176.300 0.011 0.000 1.043 193 R CA -0.302 55.781 56.100 -0.029 0.000 1.083 193 R CB 0.378 30.581 30.300 -0.163 0.000 0.974 193 R HN 0.176 nan 8.270 nan 0.000 0.436 194 D N 0.936 121.323 120.400 -0.022 0.000 2.133 194 D HA -0.197 4.443 4.640 0.000 0.000 0.195 194 D C 1.871 178.158 176.300 -0.022 0.000 0.997 194 D CA 2.270 56.261 54.000 -0.015 0.000 0.840 194 D CB -0.123 40.661 40.800 -0.027 0.000 0.947 194 D HN 0.586 nan 8.370 nan 0.000 0.452 195 S N 0.096 115.765 115.700 -0.052 0.000 2.368 195 S HA -0.178 4.292 4.470 0.000 0.000 0.224 195 S C 2.086 176.669 174.600 -0.028 0.000 1.029 195 S CA 0.510 58.680 58.200 -0.050 0.000 0.988 195 S CB -0.918 62.233 63.200 -0.082 0.000 0.838 195 S HN 0.269 nan 8.310 nan 0.000 0.462 196 F N 2.315 122.196 119.950 -0.116 0.000 2.134 196 F HA 0.083 4.610 4.527 0.001 0.000 0.299 196 F C 1.995 177.710 175.800 -0.142 0.000 1.097 196 F CA 1.272 59.221 58.000 -0.085 0.000 1.264 196 F CB -0.280 38.691 39.000 -0.047 0.000 1.001 196 F HN 0.138 nan 8.300 nan 0.000 0.479 197 L N -0.200 121.059 121.223 0.061 0.000 2.056 197 L HA -0.240 4.100 4.340 0.000 0.000 0.207 197 L C 2.496 179.288 176.870 -0.131 0.000 1.078 197 L CA 1.405 56.229 54.840 -0.027 0.000 0.749 197 L CB -0.860 41.226 42.059 0.046 0.000 0.901 197 L HN 0.192 nan 8.230 nan 0.000 0.433 198 Q N -0.276 119.463 119.800 -0.102 0.000 2.096 198 Q HA -0.217 4.124 4.340 0.000 0.000 0.204 198 Q C 2.421 178.325 176.000 -0.161 0.000 0.982 198 Q CA 2.019 57.758 55.803 -0.105 0.000 0.850 198 Q CB -0.204 28.497 28.738 -0.061 0.000 0.901 198 Q HN 0.620 nan 8.270 nan 0.000 0.422 199 S N -0.037 115.519 115.700 -0.240 0.000 2.447 199 S HA -0.079 4.391 4.470 0.000 0.000 0.233 199 S C 1.846 176.183 174.600 -0.437 0.000 1.006 199 S CA 1.070 59.115 58.200 -0.258 0.000 0.957 199 S CB -0.254 62.809 63.200 -0.228 0.000 0.773 199 S HN 0.320 nan 8.310 nan 0.000 0.507 200 V N -1.515 118.053 119.914 -0.578 0.000 3.621 200 V HA 0.522 4.642 4.120 0.000 0.000 0.285 200 V C 1.181 177.116 176.094 -0.266 0.000 1.346 200 V CA -0.232 61.728 62.300 -0.567 0.000 1.104 200 V CB -1.002 30.350 31.823 -0.786 0.000 0.913 200 V HN 0.416 nan 8.190 nan 0.000 0.432 201 G N 0.000 108.681 108.800 -0.199 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925