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 1f6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.993 176.094 -0.169 0.000 1.182 1 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 2 L N 3.129 124.201 121.223 -0.252 0.000 2.283 2 L HA 0.692 5.037 4.340 0.008 0.000 0.287 2 L C 0.813 177.504 176.870 -0.298 0.000 1.073 2 L CA 0.875 55.456 54.840 -0.433 0.000 0.822 2 L CB 0.584 42.080 42.059 -0.938 0.000 1.186 2 L HN 1.061 nan 8.230 nan 0.000 0.436 3 S N 2.241 117.816 115.700 -0.207 0.000 2.576 3 S HA 0.090 4.565 4.470 0.008 0.000 0.276 3 S C 1.121 175.709 174.600 -0.020 0.000 1.339 3 S CA -0.344 57.804 58.200 -0.087 0.000 1.039 3 S CB 0.826 63.988 63.200 -0.064 0.000 0.902 3 S HN 0.630 nan 8.310 nan 0.000 0.516 4 E N 2.773 123.003 120.200 0.051 0.000 2.396 4 E HA 0.017 4.372 4.350 0.008 0.000 0.200 4 E C 1.795 178.463 176.600 0.113 0.000 1.023 4 E CA 1.437 57.910 56.400 0.122 0.000 0.857 4 E CB -0.791 28.965 29.700 0.093 0.000 0.775 4 E HN 0.870 nan 8.360 nan 0.000 0.525 5 G N 0.345 109.180 108.800 0.059 0.000 2.430 5 G HA2 -0.212 3.753 3.960 0.008 0.000 0.216 5 G HA3 -0.212 3.753 3.960 0.008 0.000 0.216 5 G C 1.172 176.109 174.900 0.062 0.000 1.146 5 G CA 0.750 45.880 45.100 0.050 0.000 0.793 5 G HN 0.455 nan 8.290 nan 0.000 0.537 6 E N -1.285 118.942 120.200 0.045 0.000 2.526 6 E HA 0.007 4.362 4.350 0.008 0.000 0.208 6 E C 1.566 178.278 176.600 0.187 0.000 0.997 6 E CA -0.674 55.754 56.400 0.047 0.000 0.961 6 E CB -0.544 29.116 29.700 -0.066 0.000 1.030 6 E HN 0.651 nan 8.360 nan 0.000 0.483 7 W N 2.313 123.623 121.300 0.018 0.000 2.699 7 W HA -0.122 4.547 4.660 0.014 0.000 0.249 7 W C 1.707 178.249 176.519 0.039 0.000 1.280 7 W CA 1.182 58.535 57.345 0.015 0.000 1.345 7 W CB 0.612 30.078 29.460 0.009 0.000 1.128 7 W HN 0.248 nan 8.180 nan 0.000 0.642 8 Q N -1.767 118.245 119.800 0.353 0.000 2.396 8 Q HA -0.024 4.321 4.340 0.008 0.000 0.220 8 Q C 1.680 177.914 176.000 0.390 0.000 0.900 8 Q CA 0.548 56.515 55.803 0.274 0.000 0.925 8 Q CB -0.890 27.997 28.738 0.248 0.000 1.065 8 Q HN 0.085 nan 8.270 nan 0.000 0.535 9 L N 0.716 122.125 121.223 0.309 0.000 2.027 9 L HA -0.040 4.305 4.340 0.008 0.000 0.206 9 L C 2.096 179.096 176.870 0.217 0.000 1.074 9 L CA 1.253 56.215 54.840 0.202 0.000 0.745 9 L CB -0.588 41.511 42.059 0.065 0.000 0.898 9 L HN 0.207 nan 8.230 nan 0.000 0.433 10 V N -1.464 118.600 119.914 0.250 0.000 3.041 10 V HA -0.112 4.013 4.120 0.008 0.000 0.260 10 V C 1.902 178.185 176.094 0.315 0.000 1.105 10 V CA 0.840 63.290 62.300 0.249 0.000 1.125 10 V CB -0.424 31.537 31.823 0.230 0.000 0.730 10 V HN 0.308 nan 8.190 nan 0.000 0.479 11 L N -1.522 119.891 121.223 0.318 0.000 2.693 11 L HA 0.266 4.611 4.340 0.008 0.000 0.235 11 L C 2.095 179.076 176.870 0.185 0.000 1.127 11 L CA 0.254 55.218 54.840 0.206 0.000 0.914 11 L CB -0.234 41.842 42.059 0.029 0.000 1.193 11 L HN 0.300 nan 8.230 nan 0.000 0.502 12 H N -0.441 118.710 119.070 0.135 0.000 2.294 12 H HA -0.072 4.489 4.556 0.008 0.000 0.306 12 H C 2.117 177.483 175.328 0.065 0.000 1.065 12 H CA 1.700 57.800 56.048 0.087 0.000 1.343 12 H CB 0.395 30.202 29.762 0.075 0.000 1.396 12 H HN -0.021 nan 8.280 nan 0.000 0.506 13 V N 0.711 120.773 119.914 0.247 0.000 3.078 13 V HA -0.170 3.955 4.120 0.008 0.000 0.265 13 V C 1.408 177.515 176.094 0.022 0.000 1.122 13 V CA 1.100 63.448 62.300 0.080 0.000 1.141 13 V CB -0.410 31.475 31.823 0.104 0.000 0.735 13 V HN 0.639 nan 8.190 nan 0.000 0.498 14 W N -0.711 120.558 121.300 -0.052 0.000 3.077 14 W HA 0.168 4.832 4.660 0.008 0.000 0.266 14 W C 1.857 178.318 176.519 -0.096 0.000 1.300 14 W CA 0.713 58.002 57.345 -0.093 0.000 1.586 14 W CB 0.302 29.729 29.460 -0.055 0.000 1.103 14 W HN 0.365 nan 8.180 nan 0.000 0.652 15 A N 0.928 123.757 122.820 0.015 0.000 1.903 15 A HA -0.088 4.237 4.320 0.008 0.000 0.213 15 A C 1.868 179.380 177.584 -0.120 0.000 1.185 15 A CA 0.984 52.982 52.037 -0.065 0.000 0.628 15 A CB -0.425 18.533 19.000 -0.069 0.000 0.830 15 A HN 0.183 nan 8.150 nan 0.000 0.446 16 K N -0.515 119.831 120.400 -0.089 0.000 2.486 16 K HA 0.125 4.450 4.320 0.008 0.000 0.194 16 K C 1.331 177.819 176.600 -0.186 0.000 1.033 16 K CA 0.596 56.845 56.287 -0.063 0.000 1.004 16 K CB 0.193 32.699 32.500 0.011 0.000 0.798 16 K HN 0.273 nan 8.250 nan 0.000 0.495 17 V N 0.984 120.650 119.914 -0.414 0.000 3.125 17 V HA -0.062 4.063 4.120 0.008 0.000 0.249 17 V C 1.436 177.112 176.094 -0.697 0.000 1.113 17 V CA 0.974 62.823 62.300 -0.752 0.000 1.106 17 V CB 0.108 31.342 31.823 -0.982 0.000 0.768 17 V HN 0.218 nan 8.190 nan 0.000 0.468 18 E N 0.412 120.281 120.200 -0.553 0.000 2.333 18 E HA -0.218 4.137 4.350 0.008 0.000 0.200 18 E C 2.126 178.590 176.600 -0.226 0.000 1.010 18 E CA 1.052 57.215 56.400 -0.396 0.000 0.841 18 E CB -0.164 29.401 29.700 -0.225 0.000 0.757 18 E HN 0.702 nan 8.360 nan 0.000 0.508 19 A N 1.503 124.223 122.820 -0.167 0.000 1.829 19 A HA -0.156 4.169 4.320 0.008 0.000 0.216 19 A C 1.279 178.853 177.584 -0.017 0.000 1.207 19 A CA 1.156 53.165 52.037 -0.046 0.000 0.622 19 A CB -0.070 18.954 19.000 0.040 0.000 0.846 19 A HN 0.089 nan 8.150 nan 0.000 0.447 20 D N -1.106 119.341 120.400 0.078 0.000 2.381 20 D HA 0.378 5.023 4.640 0.008 0.000 0.235 20 D C 0.633 177.008 176.300 0.125 0.000 1.068 20 D CA 0.033 54.112 54.000 0.130 0.000 0.832 20 D CB 1.869 42.762 40.800 0.155 0.000 1.101 20 D HN 0.027 nan 8.370 nan 0.000 0.515 21 V N 4.108 124.020 119.914 -0.004 0.000 2.500 21 V HA 0.028 4.153 4.120 0.008 0.000 0.243 21 V C 1.766 177.883 176.094 0.038 0.000 1.039 21 V CA 2.026 64.297 62.300 -0.049 0.000 1.053 21 V CB 0.122 31.914 31.823 -0.051 0.000 0.695 21 V HN 0.570 nan 8.190 nan 0.000 0.463 22 A N 0.341 123.184 122.820 0.039 0.000 1.872 22 A HA 0.115 4.440 4.320 0.008 0.000 0.214 22 A C 2.349 179.950 177.584 0.027 0.000 1.187 22 A CA 1.615 53.673 52.037 0.035 0.000 0.614 22 A CB -1.467 17.543 19.000 0.015 0.000 0.826 22 A HN 0.670 nan 8.150 nan 0.000 0.442 23 G N -0.934 107.869 108.800 0.005 0.000 2.418 23 G HA2 -0.235 3.730 3.960 0.008 0.000 0.217 23 G HA3 -0.235 3.730 3.960 0.008 0.000 0.217 23 G C 1.377 176.212 174.900 -0.108 0.000 1.158 23 G CA 1.365 46.416 45.100 -0.082 0.000 0.771 23 G HN 0.696 nan 8.290 nan 0.000 0.545 24 H N -0.072 118.976 119.070 -0.037 0.000 2.395 24 H HA 0.092 4.653 4.556 0.008 0.000 0.299 24 H C 2.813 178.140 175.328 -0.002 0.000 1.070 24 H CA 1.155 57.190 56.048 -0.021 0.000 1.356 24 H CB -0.229 29.517 29.762 -0.027 0.000 1.401 24 H HN 0.363 nan 8.280 nan 0.000 0.524 25 G N 0.018 108.901 108.800 0.138 0.000 2.402 25 G HA2 -0.287 3.678 3.960 0.008 0.000 0.216 25 G HA3 -0.287 3.678 3.960 0.008 0.000 0.216 25 G C 1.502 176.443 174.900 0.068 0.000 1.162 25 G CA 0.542 45.705 45.100 0.104 0.000 0.777 25 G HN 0.420 nan 8.290 nan 0.000 0.539 26 Q N -0.010 119.811 119.800 0.035 0.000 2.508 26 Q HA -0.082 4.263 4.340 0.008 0.000 0.214 26 Q C 1.226 177.233 176.000 0.011 0.000 0.979 26 Q CA 1.133 56.942 55.803 0.011 0.000 0.911 26 Q CB 0.060 28.788 28.738 -0.017 0.000 0.969 26 Q HN 0.378 nan 8.270 nan 0.000 0.504 27 D N -0.081 120.331 120.400 0.019 0.000 2.369 27 D HA 0.009 4.654 4.640 0.008 0.000 0.231 27 D C 1.606 177.931 176.300 0.043 0.000 0.967 27 D CA 0.510 54.523 54.000 0.022 0.000 0.905 27 D CB -0.040 40.763 40.800 0.005 0.000 1.044 27 D HN 0.277 nan 8.370 nan 0.000 0.487 28 I N 1.226 121.835 120.570 0.064 0.000 2.800 28 I HA -0.208 3.967 4.170 0.008 0.000 0.266 28 I C 2.101 178.230 176.117 0.020 0.000 1.249 28 I CA 0.319 61.664 61.300 0.075 0.000 1.458 28 I CB 0.044 38.110 38.000 0.110 0.000 1.093 28 I HN -0.009 nan 8.210 nan 0.000 0.466 29 L N 0.669 121.884 121.223 -0.012 0.000 2.084 29 L HA -0.005 4.340 4.340 0.008 0.000 0.202 29 L C 2.225 178.934 176.870 -0.268 0.000 1.074 29 L CA 1.697 56.460 54.840 -0.129 0.000 0.757 29 L CB -0.270 41.792 42.059 0.006 0.000 0.918 29 L HN 0.050 nan 8.230 nan 0.000 0.444 30 I N -0.342 120.203 120.570 -0.042 0.000 2.315 30 I HA -0.210 3.965 4.170 0.008 0.000 0.248 30 I C 2.390 178.521 176.117 0.023 0.000 1.117 30 I CA 1.065 62.399 61.300 0.056 0.000 1.404 30 I CB -0.261 37.782 38.000 0.073 0.000 1.071 30 I HN 0.247 nan 8.210 nan 0.000 0.419 31 R N 1.059 121.568 120.500 0.014 0.000 2.307 31 R HA -0.069 4.276 4.340 0.008 0.000 0.199 31 R C 1.721 178.035 176.300 0.023 0.000 1.000 31 R CA 0.870 56.991 56.100 0.035 0.000 1.023 31 R CB -0.323 30.041 30.300 0.108 0.000 0.908 31 R HN 0.286 nan 8.270 nan 0.000 0.473 32 L N -1.025 120.147 121.223 -0.086 0.000 2.375 32 L HA 0.281 4.625 4.340 0.008 0.000 0.215 32 L C 0.685 177.461 176.870 -0.157 0.000 1.108 32 L CA 1.339 56.094 54.840 -0.142 0.000 0.830 32 L CB -0.031 41.816 42.059 -0.353 0.000 0.959 32 L HN 0.062 nan 8.230 nan 0.000 0.457 33 F N -0.969 119.011 119.950 0.050 0.000 2.453 33 F HA 0.212 4.744 4.527 0.009 0.000 0.284 33 F C 1.947 177.726 175.800 -0.036 0.000 1.065 33 F CA 0.155 58.164 58.000 0.015 0.000 1.411 33 F CB -0.589 38.437 39.000 0.043 0.000 1.131 33 F HN -0.139 nan 8.300 nan 0.000 0.582 34 K N -0.213 120.270 120.400 0.137 0.000 2.432 34 K HA 0.069 4.394 4.320 0.008 0.000 0.196 34 K C 1.949 178.499 176.600 -0.082 0.000 1.038 34 K CA 0.552 56.858 56.287 0.031 0.000 0.986 34 K CB -0.420 32.102 32.500 0.036 0.000 0.782 34 K HN 0.128 nan 8.250 nan 0.000 0.485 35 S N -0.524 115.066 115.700 -0.184 0.000 2.514 35 S HA 0.062 4.537 4.470 0.008 0.000 0.223 35 S C -0.173 173.993 174.600 -0.722 0.000 1.046 35 S CA -0.240 57.693 58.200 -0.445 0.000 0.914 35 S CB 0.195 63.074 63.200 -0.535 0.000 0.807 35 S HN 0.258 nan 8.310 nan 0.000 0.497 36 H N 0.782 119.742 119.070 -0.184 0.000 2.854 36 H HA 0.311 4.870 4.556 0.006 0.000 0.275 36 H C -2.510 172.765 175.328 -0.090 0.000 1.198 36 H CA -1.463 54.414 56.048 -0.285 0.000 1.489 36 H CB 1.596 30.976 29.762 -0.638 0.000 1.519 36 H HN 0.176 nan 8.280 nan 0.000 0.503 37 P HA -0.138 nan 4.420 nan 0.000 0.223 37 P C 1.733 179.082 177.300 0.083 0.000 1.151 37 P CA 0.774 63.919 63.100 0.076 0.000 0.787 37 P CB 0.556 32.269 31.700 0.022 0.000 0.788 38 E N 0.257 120.487 120.200 0.051 0.000 2.077 38 E HA -0.166 4.189 4.350 0.008 0.000 0.193 38 E C 1.079 177.722 176.600 0.072 0.000 0.989 38 E CA 1.973 58.408 56.400 0.059 0.000 0.800 38 E CB -1.802 27.940 29.700 0.069 0.000 0.746 38 E HN 0.164 nan 8.360 nan 0.000 0.452 39 T N 2.573 117.116 114.554 -0.017 0.000 2.996 39 T HA -0.103 4.252 4.350 0.008 0.000 0.271 39 T C 1.732 176.683 174.700 0.417 0.000 1.126 39 T CA 0.985 63.095 62.100 0.017 0.000 1.103 39 T CB -0.201 68.568 68.868 -0.164 0.000 0.870 39 T HN 0.118 nan 8.240 nan 0.000 0.528 40 L N 1.622 123.039 121.223 0.324 0.000 1.973 40 L HA -0.016 4.329 4.340 0.008 0.000 0.208 40 L C 2.225 179.077 176.870 -0.029 0.000 1.073 40 L CA 1.990 56.764 54.840 -0.110 0.000 0.746 40 L CB -0.913 40.937 42.059 -0.350 0.000 0.891 40 L HN 0.103 nan 8.230 nan 0.000 0.433 41 E N 0.300 120.511 120.200 0.019 0.000 2.204 41 E HA -0.253 4.102 4.350 0.008 0.000 0.195 41 E C 2.015 178.662 176.600 0.077 0.000 0.990 41 E CA 0.939 57.361 56.400 0.036 0.000 0.821 41 E CB -0.077 29.653 29.700 0.050 0.000 0.750 41 E HN 0.369 nan 8.360 nan 0.000 0.477 42 K N 0.202 120.688 120.400 0.144 0.000 2.148 42 K HA -0.094 4.231 4.320 0.008 0.000 0.204 42 K C 0.336 176.998 176.600 0.102 0.000 1.050 42 K CA 0.458 56.862 56.287 0.195 0.000 0.942 42 K CB -0.192 32.553 32.500 0.408 0.000 0.724 42 K HN -0.082 nan 8.250 nan 0.000 0.446 43 F N 1.859 121.777 119.950 -0.054 0.000 2.425 43 F HA 0.154 4.686 4.527 0.007 0.000 0.354 43 F C 0.516 176.106 175.800 -0.350 0.000 1.162 43 F CA -1.435 56.406 58.000 -0.264 0.000 1.250 43 F CB 0.244 38.954 39.000 -0.482 0.000 1.579 43 F HN 0.071 nan 8.300 nan 0.000 0.589 44 D N 2.343 122.751 120.400 0.015 0.000 2.311 44 D HA -0.158 4.487 4.640 0.008 0.000 0.212 44 D C 2.062 178.406 176.300 0.073 0.000 0.972 44 D CA 1.212 55.229 54.000 0.029 0.000 0.887 44 D CB 0.269 41.076 40.800 0.012 0.000 0.915 44 D HN 0.507 nan 8.370 nan 0.000 0.497 45 R N -0.805 119.790 120.500 0.159 0.000 2.097 45 R HA -0.117 4.228 4.340 0.008 0.000 0.236 45 R C 0.401 176.819 176.300 0.197 0.000 1.135 45 R CA 1.265 57.475 56.100 0.183 0.000 0.934 45 R CB -0.393 30.065 30.300 0.263 0.000 0.846 45 R HN 0.299 nan 8.270 nan 0.000 0.431 46 F N -1.201 118.815 119.950 0.109 0.000 2.496 46 F HA 0.487 5.019 4.527 0.007 0.000 0.341 46 F C 0.075 175.859 175.800 -0.027 0.000 1.134 46 F CA -1.046 56.977 58.000 0.038 0.000 0.968 46 F CB 1.612 40.557 39.000 -0.091 0.000 1.205 46 F HN -0.314 nan 8.300 nan 0.000 0.436 47 K N 1.091 121.567 120.400 0.127 0.000 2.511 47 K HA -0.012 4.313 4.320 0.008 0.000 0.209 47 K C 1.573 178.203 176.600 0.050 0.000 1.301 47 K CA 0.136 56.442 56.287 0.031 0.000 0.967 47 K CB 0.014 32.538 32.500 0.041 0.000 1.109 47 K HN 0.809 nan 8.250 nan 0.000 0.561 48 H N 2.222 121.309 119.070 0.028 0.000 2.556 48 H HA 0.042 4.603 4.556 0.008 0.000 0.268 48 H C 0.101 175.427 175.328 -0.003 0.000 0.996 48 H CA 0.263 56.320 56.048 0.014 0.000 1.157 48 H CB 0.097 29.874 29.762 0.025 0.000 1.355 48 H HN 0.060 nan 8.280 nan 0.000 0.597 49 L N -0.176 120.770 121.223 -0.462 0.000 2.360 49 L HA 0.454 4.799 4.340 0.008 0.000 0.265 49 L C 0.198 176.921 176.870 -0.246 0.000 1.066 49 L CA -0.790 53.775 54.840 -0.459 0.000 0.929 49 L CB 1.387 43.173 42.059 -0.455 0.000 1.306 49 L HN -0.165 nan 8.230 nan 0.000 0.434 50 K N 0.939 121.234 120.400 -0.175 0.000 1.991 50 K HA -0.026 4.299 4.320 0.008 0.000 0.207 50 K C 1.228 177.767 176.600 -0.101 0.000 1.045 50 K CA 1.409 57.627 56.287 -0.116 0.000 0.937 50 K CB -0.204 32.252 32.500 -0.073 0.000 0.720 50 K HN 0.789 nan 8.250 nan 0.000 0.438 51 T N -0.108 114.390 114.554 -0.092 0.000 2.930 51 T HA -0.021 4.334 4.350 0.008 0.000 0.306 51 T C 1.165 175.822 174.700 -0.070 0.000 1.045 51 T CA -0.327 61.731 62.100 -0.069 0.000 1.134 51 T CB 1.152 69.986 68.868 -0.057 0.000 0.961 51 T HN 0.203 nan 8.240 nan 0.000 0.545 52 E N 3.075 123.247 120.200 -0.046 0.000 2.110 52 E HA -0.038 4.317 4.350 0.008 0.000 0.193 52 E C 2.191 178.767 176.600 -0.040 0.000 0.988 52 E CA 1.820 58.200 56.400 -0.033 0.000 0.804 52 E CB -0.823 28.866 29.700 -0.018 0.000 0.745 52 E HN 0.847 nan 8.360 nan 0.000 0.458 53 A N 1.367 124.161 122.820 -0.043 0.000 1.877 53 A HA -0.244 4.081 4.320 0.008 0.000 0.216 53 A C 2.017 179.568 177.584 -0.054 0.000 1.186 53 A CA 1.901 53.912 52.037 -0.043 0.000 0.620 53 A CB -0.946 18.032 19.000 -0.038 0.000 0.822 53 A HN 0.545 nan 8.150 nan 0.000 0.443 54 E N -0.566 119.593 120.200 -0.068 0.000 2.396 54 E HA -0.198 4.157 4.350 0.008 0.000 0.200 54 E C 1.652 178.192 176.600 -0.101 0.000 1.023 54 E CA 1.054 57.405 56.400 -0.081 0.000 0.857 54 E CB -0.407 29.235 29.700 -0.096 0.000 0.775 54 E HN 0.471 nan 8.360 nan 0.000 0.525 55 M N 2.282 121.823 119.600 -0.098 0.000 2.084 55 M HA -0.189 4.296 4.480 0.008 0.000 0.259 55 M C 2.386 178.627 176.300 -0.098 0.000 1.072 55 M CA 2.276 57.510 55.300 -0.111 0.000 1.107 55 M CB -1.001 31.560 32.600 -0.064 0.000 1.299 55 M HN 0.249 nan 8.290 nan 0.000 0.413 56 K N 0.150 120.509 120.400 -0.068 0.000 2.362 56 K HA 0.089 4.414 4.320 0.008 0.000 0.200 56 K C 1.842 178.405 176.600 -0.062 0.000 1.046 56 K CA 1.243 57.494 56.287 -0.061 0.000 0.952 56 K CB -0.442 32.027 32.500 -0.050 0.000 0.753 56 K HN 0.202 nan 8.250 nan 0.000 0.466 57 A N 1.368 124.149 122.820 -0.066 0.000 1.930 57 A HA -0.007 4.318 4.320 0.008 0.000 0.217 57 A C 1.194 178.741 177.584 -0.062 0.000 1.175 57 A CA 0.823 52.825 52.037 -0.058 0.000 0.627 57 A CB -0.196 18.770 19.000 -0.057 0.000 0.815 57 A HN 0.289 nan 8.150 nan 0.000 0.443 58 S N 0.076 115.724 115.700 -0.087 0.000 2.545 58 S HA 0.244 4.719 4.470 0.008 0.000 0.275 58 S C 0.832 175.388 174.600 -0.073 0.000 1.299 58 S CA -0.485 57.663 58.200 -0.087 0.000 1.048 58 S CB 0.843 63.962 63.200 -0.135 0.000 0.938 58 S HN 0.433 nan 8.310 nan 0.000 0.496 59 E N 2.251 122.425 120.200 -0.044 0.000 2.190 59 E HA -0.081 4.274 4.350 0.008 0.000 0.191 59 E C 1.427 178.017 176.600 -0.017 0.000 0.978 59 E CA 0.696 57.080 56.400 -0.027 0.000 0.839 59 E CB -0.047 29.646 29.700 -0.012 0.000 0.787 59 E HN 0.804 nan 8.360 nan 0.000 0.473 60 D N 0.419 120.810 120.400 -0.016 0.000 2.123 60 D HA -0.136 4.508 4.640 0.008 0.000 0.200 60 D C 1.880 178.182 176.300 0.002 0.000 0.976 60 D CA 0.569 54.577 54.000 0.013 0.000 0.831 60 D CB -0.016 40.805 40.800 0.035 0.000 0.974 60 D HN -0.052 nan 8.370 nan 0.000 0.469 61 L N 0.618 121.782 121.223 -0.100 0.000 2.081 61 L HA -0.127 4.218 4.340 0.008 0.000 0.212 61 L C 2.210 179.048 176.870 -0.055 0.000 1.080 61 L CA 1.449 56.160 54.840 -0.215 0.000 0.754 61 L CB -0.686 41.093 42.059 -0.467 0.000 0.893 61 L HN 0.068 nan 8.230 nan 0.000 0.433 62 K N -0.234 120.143 120.400 -0.039 0.000 2.283 62 K HA -0.122 4.203 4.320 0.008 0.000 0.202 62 K C 1.973 178.605 176.600 0.053 0.000 1.048 62 K CA 0.765 57.055 56.287 0.006 0.000 0.948 62 K CB -0.159 32.334 32.500 -0.011 0.000 0.742 62 K HN 0.422 nan 8.250 nan 0.000 0.458 63 K N -0.227 120.216 120.400 0.070 0.000 2.057 63 K HA -0.180 4.145 4.320 0.008 0.000 0.207 63 K C 2.019 178.701 176.600 0.137 0.000 1.049 63 K CA 1.394 57.739 56.287 0.095 0.000 0.931 63 K CB -0.257 32.310 32.500 0.111 0.000 0.714 63 K HN 0.205 nan 8.250 nan 0.000 0.440 64 H N -0.230 118.893 119.070 0.088 0.000 2.524 64 H HA 0.016 4.577 4.556 0.008 0.000 0.282 64 H C 1.934 177.334 175.328 0.121 0.000 1.016 64 H CA 1.081 57.210 56.048 0.136 0.000 1.270 64 H CB -0.062 29.812 29.762 0.187 0.000 1.394 64 H HN 0.302 nan 8.280 nan 0.000 0.568 65 G N -0.591 108.314 108.800 0.174 0.000 2.422 65 G HA2 -0.217 3.748 3.960 0.008 0.000 0.218 65 G HA3 -0.217 3.748 3.960 0.008 0.000 0.218 65 G C 1.742 176.701 174.900 0.098 0.000 1.146 65 G CA 1.004 46.180 45.100 0.128 0.000 0.769 65 G HN 0.346 nan 8.290 nan 0.000 0.547 66 V N 0.484 120.439 119.914 0.069 0.000 2.407 66 V HA -0.122 4.003 4.120 0.008 0.000 0.245 66 V C 3.083 179.214 176.094 0.062 0.000 1.041 66 V CA 2.181 64.516 62.300 0.057 0.000 1.040 66 V CB -0.544 31.302 31.823 0.038 0.000 0.671 66 V HN 0.380 nan 8.190 nan 0.000 0.455 67 T N 0.267 114.831 114.554 0.017 0.000 2.594 67 T HA -0.285 4.070 4.350 0.008 0.000 0.266 67 T C 1.879 176.603 174.700 0.041 0.000 1.070 67 T CA 2.271 64.356 62.100 -0.024 0.000 1.166 67 T CB -0.410 68.327 68.868 -0.218 0.000 0.862 67 T HN 0.284 nan 8.240 nan 0.000 0.436 68 V N 1.667 121.630 119.914 0.081 0.000 2.332 68 V HA -0.157 3.968 4.120 0.008 0.000 0.248 68 V C 2.566 178.750 176.094 0.149 0.000 1.055 68 V CA 1.376 63.748 62.300 0.120 0.000 1.038 68 V CB -0.698 31.223 31.823 0.163 0.000 0.651 68 V HN 0.395 nan 8.190 nan 0.000 0.450 69 L N 0.576 121.926 121.223 0.212 0.000 1.989 69 L HA -0.175 4.170 4.340 0.008 0.000 0.211 69 L C 2.762 179.843 176.870 0.351 0.000 1.071 69 L CA 2.844 57.920 54.840 0.393 0.000 0.749 69 L CB -2.248 39.937 42.059 0.209 0.000 0.890 69 L HN 0.536 nan 8.230 nan 0.000 0.431 70 T N -1.005 113.659 114.554 0.183 0.000 2.849 70 T HA -0.124 4.230 4.350 0.008 0.000 0.270 70 T C 1.972 176.726 174.700 0.090 0.000 1.066 70 T CA 1.085 63.264 62.100 0.132 0.000 1.130 70 T CB -0.370 68.543 68.868 0.075 0.000 0.864 70 T HN 0.353 nan 8.240 nan 0.000 0.481 71 A N 1.533 124.393 122.820 0.067 0.000 1.872 71 A HA 0.160 4.485 4.320 0.008 0.000 0.214 71 A C 2.158 179.702 177.584 -0.067 0.000 1.187 71 A CA 0.900 52.944 52.037 0.011 0.000 0.614 71 A CB -0.737 18.272 19.000 0.016 0.000 0.826 71 A HN 0.370 nan 8.150 nan 0.000 0.442 72 L N 0.082 121.232 121.223 -0.121 0.000 2.275 72 L HA 0.001 4.346 4.340 0.008 0.000 0.215 72 L C 2.479 179.087 176.870 -0.437 0.000 1.119 72 L CA 1.471 56.041 54.840 -0.450 0.000 0.790 72 L CB -1.045 40.535 42.059 -0.797 0.000 0.919 72 L HN 0.414 nan 8.230 nan 0.000 0.443 73 G N -1.799 107.016 108.800 0.025 0.000 2.572 73 G HA2 0.039 4.004 3.960 0.008 0.000 0.216 73 G HA3 0.039 4.004 3.960 0.008 0.000 0.216 73 G C 1.511 176.436 174.900 0.043 0.000 1.133 73 G CA 0.733 45.965 45.100 0.221 0.000 0.791 73 G HN 0.459 nan 8.290 nan 0.000 0.538 74 A N 0.122 122.929 122.820 -0.022 0.000 1.963 74 A HA 0.417 4.742 4.320 0.008 0.000 0.207 74 A C 2.181 179.721 177.584 -0.074 0.000 1.243 74 A CA 0.162 52.182 52.037 -0.028 0.000 0.728 74 A CB -0.022 18.976 19.000 -0.003 0.000 0.895 74 A HN 0.230 nan 8.150 nan 0.000 0.467 75 I N 0.211 120.706 120.570 -0.124 0.000 2.090 75 I HA -0.253 3.922 4.170 0.008 0.000 0.236 75 I C 2.347 178.363 176.117 -0.169 0.000 1.064 75 I CA 1.340 62.556 61.300 -0.140 0.000 1.324 75 I CB -0.400 37.477 38.000 -0.206 0.000 1.044 75 I HN 0.249 nan 8.210 nan 0.000 0.399 76 L N 0.714 121.740 121.223 -0.327 0.000 2.081 76 L HA -0.252 4.093 4.340 0.008 0.000 0.212 76 L C 2.618 179.253 176.870 -0.392 0.000 1.080 76 L CA 1.379 56.008 54.840 -0.352 0.000 0.754 76 L CB -0.682 40.978 42.059 -0.666 0.000 0.893 76 L HN 0.293 nan 8.230 nan 0.000 0.433 77 K N -0.251 119.967 120.400 -0.303 0.000 2.148 77 K HA -0.128 4.197 4.320 0.008 0.000 0.204 77 K C 1.967 178.396 176.600 -0.284 0.000 1.050 77 K CA 0.749 56.872 56.287 -0.273 0.000 0.942 77 K CB -0.236 32.184 32.500 -0.134 0.000 0.724 77 K HN 0.272 nan 8.250 nan 0.000 0.446 78 K N 1.365 121.652 120.400 -0.189 0.000 2.063 78 K HA -0.108 4.217 4.320 0.008 0.000 0.208 78 K C 0.538 176.890 176.600 -0.415 0.000 1.048 78 K CA 0.895 57.107 56.287 -0.125 0.000 0.928 78 K CB -0.191 32.323 32.500 0.023 0.000 0.713 78 K HN 0.200 nan 8.250 nan 0.000 0.442 79 K N -1.421 118.694 120.400 -0.475 0.000 3.218 79 K HA -0.186 4.139 4.320 0.008 0.000 0.276 79 K C 0.530 177.054 176.600 -0.128 0.000 1.173 79 K CA 0.195 56.134 56.287 -0.579 0.000 0.812 79 K CB -1.855 29.921 32.500 -1.207 0.000 1.275 79 K HN 0.521 nan 8.250 nan 0.000 0.504 80 G N -0.276 108.440 108.800 -0.139 0.000 2.195 80 G HA2 -0.333 3.631 3.960 0.008 0.000 0.246 80 G HA3 -0.333 3.631 3.960 0.008 0.000 0.246 80 G C 0.118 174.648 174.900 -0.616 0.000 0.984 80 G CA 0.538 45.395 45.100 -0.404 0.000 0.633 80 G HN 0.659 nan 8.290 nan 0.000 0.525 81 H N -0.112 118.841 119.070 -0.195 0.000 2.507 81 H HA 0.331 4.892 4.556 0.009 0.000 0.294 81 H C 1.885 177.157 175.328 -0.094 0.000 1.064 81 H CA 0.269 56.227 56.048 -0.149 0.000 1.138 81 H CB -0.435 29.282 29.762 -0.074 0.000 1.515 81 H HN 0.758 nan 8.280 nan 0.000 0.547 82 H N 0.916 119.990 119.070 0.006 0.000 2.491 82 H HA -0.125 4.435 4.556 0.007 0.000 0.290 82 H C 1.706 177.042 175.328 0.014 0.000 1.050 82 H CA 0.918 56.962 56.048 -0.006 0.000 1.309 82 H CB 0.186 29.933 29.762 -0.025 0.000 1.392 82 H HN 0.494 nan 8.280 nan 0.000 0.554 83 E N 2.625 122.987 120.200 0.271 0.000 2.407 83 E HA -0.344 4.011 4.350 0.008 0.000 0.222 83 E C 2.022 178.706 176.600 0.139 0.000 1.104 83 E CA 1.866 58.407 56.400 0.234 0.000 0.876 83 E CB -0.475 29.279 29.700 0.091 0.000 0.749 83 E HN 0.648 nan 8.360 nan 0.000 0.470 84 A N 0.587 123.472 122.820 0.108 0.000 1.933 84 A HA -0.202 4.123 4.320 0.008 0.000 0.218 84 A C 1.984 179.603 177.584 0.057 0.000 1.175 84 A CA 1.830 53.908 52.037 0.067 0.000 0.628 84 A CB -0.392 18.640 19.000 0.054 0.000 0.814 84 A HN 0.333 nan 8.150 nan 0.000 0.444 85 E N -0.554 119.683 120.200 0.061 0.000 2.076 85 E HA -0.020 4.335 4.350 0.008 0.000 0.190 85 E C 1.715 178.321 176.600 0.010 0.000 0.979 85 E CA 0.442 56.859 56.400 0.028 0.000 0.807 85 E CB -0.275 29.429 29.700 0.006 0.000 0.761 85 E HN 0.371 nan 8.360 nan 0.000 0.454 86 L N 1.268 122.487 121.223 -0.007 0.000 2.187 86 L HA -0.187 4.158 4.340 0.008 0.000 0.213 86 L C 1.766 178.623 176.870 -0.023 0.000 1.100 86 L CA 1.640 56.453 54.840 -0.046 0.000 0.765 86 L CB -0.508 41.502 42.059 -0.082 0.000 0.904 86 L HN 0.063 nan 8.230 nan 0.000 0.437 87 K N -0.633 119.771 120.400 0.007 0.000 2.026 87 K HA -0.149 4.176 4.320 0.008 0.000 0.208 87 K C -0.212 176.407 176.600 0.032 0.000 1.048 87 K CA 1.469 57.764 56.287 0.013 0.000 0.929 87 K CB -1.122 31.390 32.500 0.019 0.000 0.713 87 K HN 0.274 nan 8.250 nan 0.000 0.439 88 P HA -0.140 nan 4.420 nan 0.000 0.218 88 P C 1.177 178.567 177.300 0.150 0.000 1.148 88 P CA 1.156 64.302 63.100 0.077 0.000 0.822 88 P CB 0.095 31.842 31.700 0.079 0.000 0.784 89 L N -1.198 120.109 121.223 0.141 0.000 2.044 89 L HA -0.090 4.255 4.340 0.008 0.000 0.205 89 L C 2.440 179.439 176.870 0.214 0.000 1.075 89 L CA 1.361 56.325 54.840 0.207 0.000 0.747 89 L CB -1.197 40.826 42.059 -0.060 0.000 0.903 89 L HN -0.076 nan 8.230 nan 0.000 0.435 90 A N 0.157 123.011 122.820 0.057 0.000 2.032 90 A HA -0.270 4.055 4.320 0.008 0.000 0.221 90 A C 2.101 179.796 177.584 0.184 0.000 1.165 90 A CA 2.072 54.142 52.037 0.055 0.000 0.645 90 A CB -0.354 18.621 19.000 -0.042 0.000 0.807 90 A HN 0.619 nan 8.150 nan 0.000 0.453 91 Q N -0.968 118.884 119.800 0.087 0.000 2.263 91 Q HA 0.056 4.400 4.340 0.008 0.000 0.196 91 Q C 2.112 177.999 176.000 -0.189 0.000 0.965 91 Q CA 1.169 56.953 55.803 -0.031 0.000 0.851 91 Q CB -0.388 28.328 28.738 -0.038 0.000 0.948 91 Q HN 0.453 nan 8.270 nan 0.000 0.516 92 S N 0.879 116.455 115.700 -0.207 0.000 2.399 92 S HA -0.158 4.317 4.470 0.008 0.000 0.231 92 S C 1.419 175.175 174.600 -1.406 0.000 1.022 92 S CA 1.601 59.393 58.200 -0.681 0.000 0.983 92 S CB -0.354 62.622 63.200 -0.373 0.000 0.803 92 S HN 0.420 nan 8.310 nan 0.000 0.480 93 H N 0.831 119.646 119.070 -0.425 0.000 2.512 93 H HA 0.409 4.970 4.556 0.009 0.000 0.279 93 H C 2.163 177.374 175.328 -0.196 0.000 0.999 93 H CA 0.856 56.838 56.048 -0.111 0.000 1.283 93 H CB -0.110 29.756 29.762 0.174 0.000 1.421 93 H HN 0.444 nan 8.280 nan 0.000 0.554 94 A N 0.078 122.765 122.820 -0.223 0.000 1.871 94 A HA -0.079 4.246 4.320 0.008 0.000 0.211 94 A C 2.390 179.306 177.584 -1.115 0.000 1.207 94 A CA 1.419 53.095 52.037 -0.602 0.000 0.620 94 A CB -0.782 17.868 19.000 -0.583 0.000 0.860 94 A HN 0.479 nan 8.150 nan 0.000 0.450 95 T N -2.032 111.978 114.554 -0.907 0.000 2.814 95 T HA 0.031 4.386 4.350 0.008 0.000 0.254 95 T C 1.870 176.285 174.700 -0.476 0.000 1.037 95 T CA 1.478 63.100 62.100 -0.796 0.000 1.143 95 T CB -0.188 68.399 68.868 -0.467 0.000 0.866 95 T HN 0.357 nan 8.240 nan 0.000 0.431 96 K N -0.190 119.915 120.400 -0.491 0.000 2.166 96 K HA 0.093 4.418 4.320 0.008 0.000 0.201 96 K C 2.357 178.841 176.600 -0.192 0.000 1.052 96 K CA 0.780 56.868 56.287 -0.331 0.000 0.969 96 K CB 0.065 32.385 32.500 -0.300 0.000 0.761 96 K HN 0.489 nan 8.250 nan 0.000 0.459 97 H N 0.170 119.097 119.070 -0.237 0.000 2.553 97 H HA 0.135 4.695 4.556 0.008 0.000 0.276 97 H C 0.262 175.505 175.328 -0.142 0.000 0.979 97 H CA 0.318 56.232 56.048 -0.223 0.000 1.268 97 H CB 0.163 29.745 29.762 -0.301 0.000 1.450 97 H HN 0.011 nan 8.280 nan 0.000 0.527 98 K N 1.316 121.662 120.400 -0.089 0.000 3.244 98 K HA -0.123 4.201 4.320 0.008 0.000 0.270 98 K C -0.611 175.960 176.600 -0.047 0.000 1.016 98 K CA 0.225 56.481 56.287 -0.052 0.000 0.754 98 K CB -1.405 31.105 32.500 0.016 0.000 1.326 98 K HN 0.447 nan 8.250 nan 0.000 0.465 99 I N -0.545 120.021 120.570 -0.006 0.000 2.382 99 I HA 0.522 4.697 4.170 0.008 0.000 0.285 99 I C -2.441 173.657 176.117 -0.031 0.000 1.007 99 I CA -2.363 58.925 61.300 -0.019 0.000 1.142 99 I CB 1.144 39.298 38.000 0.257 0.000 1.289 99 I HN -0.074 nan 8.210 nan 0.000 0.453 100 P HA 0.154 nan 4.420 nan 0.000 0.276 100 P C 1.096 178.394 177.300 -0.003 0.000 1.244 100 P CA -0.362 62.681 63.100 -0.096 0.000 0.801 100 P CB 1.741 33.305 31.700 -0.227 0.000 1.006 101 I N 1.494 122.110 120.570 0.077 0.000 2.290 101 I HA -0.277 3.898 4.170 0.008 0.000 0.253 101 I C 1.689 177.728 176.117 -0.130 0.000 1.112 101 I CA 1.807 63.072 61.300 -0.058 0.000 1.377 101 I CB -0.758 37.178 38.000 -0.106 0.000 1.060 101 I HN 0.282 nan 8.210 nan 0.000 0.428 102 K N -0.623 119.662 120.400 -0.191 0.000 2.283 102 K HA -0.124 4.201 4.320 0.008 0.000 0.202 102 K C 1.981 178.130 176.600 -0.751 0.000 1.048 102 K CA 1.478 57.496 56.287 -0.449 0.000 0.948 102 K CB -0.273 31.954 32.500 -0.454 0.000 0.742 102 K HN 0.532 nan 8.250 nan 0.000 0.458 103 Y N 0.244 120.301 120.300 -0.404 0.000 2.314 103 Y HA -0.021 4.533 4.550 0.006 0.000 0.294 103 Y C 1.787 177.729 175.900 0.069 0.000 1.119 103 Y CA 0.155 58.269 58.100 0.023 0.000 1.179 103 Y CB 0.270 38.856 38.460 0.209 0.000 1.025 103 Y HN -0.059 nan 8.280 nan 0.000 0.541 104 L N 0.087 121.413 121.223 0.172 0.000 2.599 104 L HA -0.046 4.299 4.340 0.008 0.000 0.230 104 L C 2.001 178.972 176.870 0.169 0.000 1.141 104 L CA 0.518 55.465 54.840 0.178 0.000 0.877 104 L CB -0.028 42.045 42.059 0.023 0.000 1.009 104 L HN 0.244 nan 8.230 nan 0.000 0.447 105 E N 0.122 120.341 120.200 0.032 0.000 2.372 105 E HA 0.005 4.359 4.350 0.008 0.000 0.201 105 E C 2.029 178.683 176.600 0.091 0.000 0.938 105 E CA 0.258 56.670 56.400 0.020 0.000 0.944 105 E CB 0.242 29.864 29.700 -0.131 0.000 0.937 105 E HN 0.438 nan 8.360 nan 0.000 0.495 106 F N 0.393 120.361 119.950 0.029 0.000 2.186 106 F HA -0.152 4.379 4.527 0.006 0.000 0.299 106 F C 2.395 178.205 175.800 0.017 0.000 1.090 106 F CA 0.309 58.251 58.000 -0.098 0.000 1.307 106 F CB 0.095 38.866 39.000 -0.381 0.000 1.019 106 F HN 0.089 nan 8.300 nan 0.000 0.489 107 I N -0.241 120.489 120.570 0.266 0.000 2.353 107 I HA -0.209 3.965 4.170 0.008 0.000 0.248 107 I C 2.306 178.530 176.117 0.178 0.000 1.119 107 I CA 1.310 62.728 61.300 0.198 0.000 1.417 107 I CB -0.667 37.456 38.000 0.205 0.000 1.078 107 I HN -0.131 nan 8.210 nan 0.000 0.421 108 S N 0.574 116.399 115.700 0.208 0.000 2.368 108 S HA -0.153 4.322 4.470 0.008 0.000 0.225 108 S C 1.821 176.519 174.600 0.162 0.000 1.030 108 S CA 1.291 59.589 58.200 0.164 0.000 0.999 108 S CB -0.309 63.035 63.200 0.240 0.000 0.844 108 S HN 0.489 nan 8.310 nan 0.000 0.459 109 E N 1.219 121.536 120.200 0.196 0.000 2.208 109 E HA 0.057 4.412 4.350 0.008 0.000 0.193 109 E C 2.212 178.944 176.600 0.221 0.000 0.988 109 E CA 0.786 57.313 56.400 0.211 0.000 0.828 109 E CB -0.332 29.519 29.700 0.252 0.000 0.763 109 E HN 0.489 nan 8.360 nan 0.000 0.478 110 A N 1.346 124.287 122.820 0.201 0.000 1.854 110 A HA -0.108 4.217 4.320 0.008 0.000 0.214 110 A C 2.313 180.001 177.584 0.172 0.000 1.192 110 A CA 0.868 53.010 52.037 0.175 0.000 0.611 110 A CB -0.659 18.412 19.000 0.117 0.000 0.832 110 A HN 0.125 nan 8.150 nan 0.000 0.442 111 I N -0.101 120.559 120.570 0.150 0.000 2.091 111 I HA -0.334 3.841 4.170 0.008 0.000 0.239 111 I C 2.371 178.583 176.117 0.158 0.000 1.061 111 I CA 1.816 63.203 61.300 0.145 0.000 1.317 111 I CB -0.473 37.599 38.000 0.121 0.000 1.031 111 I HN 0.319 nan 8.210 nan 0.000 0.401 112 I N -0.078 120.599 120.570 0.178 0.000 2.145 112 I HA -0.406 3.768 4.170 0.008 0.000 0.244 112 I C 2.703 178.943 176.117 0.205 0.000 1.075 112 I CA 2.079 63.508 61.300 0.214 0.000 1.332 112 I CB -0.584 37.536 38.000 0.200 0.000 1.033 112 I HN 0.351 nan 8.210 nan 0.000 0.410 113 H N 0.106 119.257 119.070 0.134 0.000 2.436 113 H HA -0.039 4.522 4.556 0.008 0.000 0.294 113 H C 1.995 177.379 175.328 0.094 0.000 1.048 113 H CA 1.206 57.340 56.048 0.143 0.000 1.353 113 H CB 0.006 29.850 29.762 0.136 0.000 1.414 113 H HN 0.058 nan 8.280 nan 0.000 0.536 114 V N 0.318 120.244 119.914 0.020 0.000 2.720 114 V HA -0.162 3.963 4.120 0.008 0.000 0.256 114 V C 2.123 178.185 176.094 -0.053 0.000 1.082 114 V CA 1.327 63.610 62.300 -0.028 0.000 1.101 114 V CB -0.455 31.414 31.823 0.076 0.000 0.693 114 V HN 0.351 nan 8.190 nan 0.000 0.479 115 L N -1.500 119.663 121.223 -0.099 0.000 2.375 115 L HA 0.045 4.390 4.340 0.008 0.000 0.215 115 L C 2.334 178.872 176.870 -0.553 0.000 1.108 115 L CA 1.001 55.730 54.840 -0.186 0.000 0.830 115 L CB -0.506 41.424 42.059 -0.215 0.000 0.959 115 L HN 0.282 nan 8.230 nan 0.000 0.457 116 H N -1.175 117.472 119.070 -0.705 0.000 2.326 116 H HA -0.112 4.447 4.556 0.006 0.000 0.301 116 H C 2.509 177.599 175.328 -0.398 0.000 1.081 116 H CA 1.554 57.212 56.048 -0.650 0.000 1.334 116 H CB -0.109 29.433 29.762 -0.367 0.000 1.385 116 H HN 0.364 nan 8.280 nan 0.000 0.504 117 S N 0.304 115.844 115.700 -0.267 0.000 2.368 117 S HA -0.106 4.369 4.470 0.008 0.000 0.224 117 S C 2.187 176.664 174.600 -0.205 0.000 1.029 117 S CA 1.001 59.066 58.200 -0.225 0.000 0.988 117 S CB 0.107 63.176 63.200 -0.217 0.000 0.838 117 S HN 0.387 nan 8.310 nan 0.000 0.462 118 R N -0.160 120.203 120.500 -0.228 0.000 2.093 118 R HA 0.123 4.468 4.340 0.008 0.000 0.224 118 R C 0.296 176.273 176.300 -0.539 0.000 1.101 118 R CA 0.871 56.747 56.100 -0.373 0.000 0.979 118 R CB -0.112 29.950 30.300 -0.398 0.000 0.877 118 R HN 0.543 nan 8.270 nan 0.000 0.441 119 H N 0.287 119.285 119.070 -0.121 0.000 2.786 119 H HA 0.170 4.730 4.556 0.008 0.000 0.284 119 H C -1.906 173.395 175.328 -0.044 0.000 1.104 119 H CA -1.945 54.061 56.048 -0.070 0.000 1.339 119 H CB 1.990 31.710 29.762 -0.069 0.000 1.427 119 H HN 0.058 nan 8.280 nan 0.000 0.497 120 P HA 0.003 nan 4.420 nan 0.000 0.210 120 P C 1.561 178.975 177.300 0.191 0.000 1.173 120 P CA 0.896 64.061 63.100 0.109 0.000 0.898 120 P CB 0.383 32.098 31.700 0.025 0.000 0.758 121 G N -0.436 108.446 108.800 0.137 0.000 2.511 121 G HA2 -0.135 3.830 3.960 0.008 0.000 0.217 121 G HA3 -0.135 3.830 3.960 0.008 0.000 0.217 121 G C 1.114 176.111 174.900 0.161 0.000 1.133 121 G CA 0.370 45.548 45.100 0.130 0.000 0.792 121 G HN 0.126 nan 8.290 nan 0.000 0.539 122 D N 0.008 120.531 120.400 0.204 0.000 2.178 122 D HA -0.042 4.603 4.640 0.008 0.000 0.201 122 D C 0.270 176.747 176.300 0.296 0.000 0.980 122 D CA 0.290 54.429 54.000 0.231 0.000 0.842 122 D CB -0.085 40.908 40.800 0.322 0.000 0.948 122 D HN 0.155 nan 8.370 nan 0.000 0.472 123 F N 1.402 121.419 119.950 0.111 0.000 2.444 123 F HA 0.391 4.923 4.527 0.009 0.000 0.360 123 F C 1.260 177.093 175.800 0.056 0.000 1.106 123 F CA -0.943 57.105 58.000 0.081 0.000 1.170 123 F CB 0.636 39.718 39.000 0.137 0.000 1.113 123 F HN -0.258 nan 8.300 nan 0.000 0.521 124 G N 2.596 111.345 108.800 -0.085 0.000 2.528 124 G HA2 0.449 4.413 3.960 0.008 0.000 0.289 124 G HA3 0.449 4.413 3.960 0.008 0.000 0.289 124 G C 0.434 175.250 174.900 -0.141 0.000 1.192 124 G CA -0.168 44.879 45.100 -0.089 0.000 0.921 124 G HN 0.844 nan 8.290 nan 0.000 0.512 125 A N -0.542 122.236 122.820 -0.071 0.000 2.208 125 A HA 0.154 4.479 4.320 0.008 0.000 0.209 125 A C 1.464 178.992 177.584 -0.094 0.000 1.161 125 A CA 1.596 53.596 52.037 -0.062 0.000 0.782 125 A CB -0.102 18.886 19.000 -0.021 0.000 0.816 125 A HN 0.582 nan 8.150 nan 0.000 0.477 126 D N -0.693 119.639 120.400 -0.114 0.000 2.422 126 D HA 0.278 4.923 4.640 0.008 0.000 0.218 126 D C 1.728 177.929 176.300 -0.166 0.000 1.047 126 D CA 0.691 54.622 54.000 -0.114 0.000 0.885 126 D CB -0.125 40.625 40.800 -0.083 0.000 1.035 126 D HN 0.258 nan 8.370 nan 0.000 0.502 127 A N 0.791 123.467 122.820 -0.241 0.000 1.929 127 A HA -0.167 4.158 4.320 0.008 0.000 0.216 127 A C 2.178 179.477 177.584 -0.476 0.000 1.176 127 A CA 1.388 53.224 52.037 -0.335 0.000 0.628 127 A CB -0.602 18.155 19.000 -0.405 0.000 0.816 127 A HN 0.123 nan 8.150 nan 0.000 0.444 128 Q N 0.350 119.811 119.800 -0.564 0.000 2.029 128 Q HA -0.157 4.188 4.340 0.008 0.000 0.209 128 Q C 1.899 177.752 176.000 -0.245 0.000 0.999 128 Q CA 2.847 58.363 55.803 -0.478 0.000 0.857 128 Q CB -1.183 27.383 28.738 -0.287 0.000 0.926 128 Q HN 0.457 nan 8.270 nan 0.000 0.415 129 G N -0.583 108.109 108.800 -0.180 0.000 2.421 129 G HA2 -0.064 3.900 3.960 0.008 0.000 0.217 129 G HA3 -0.064 3.900 3.960 0.008 0.000 0.217 129 G C 1.463 176.283 174.900 -0.133 0.000 1.143 129 G CA 0.761 45.786 45.100 -0.125 0.000 0.784 129 G HN 0.576 nan 8.290 nan 0.000 0.541 130 A N 0.500 123.227 122.820 -0.154 0.000 2.070 130 A HA 0.031 4.356 4.320 0.008 0.000 0.220 130 A C 2.356 179.864 177.584 -0.127 0.000 1.159 130 A CA 1.592 53.535 52.037 -0.157 0.000 0.656 130 A CB -0.266 18.661 19.000 -0.123 0.000 0.800 130 A HN 0.320 nan 8.150 nan 0.000 0.453 131 M N -0.506 119.034 119.600 -0.099 0.000 2.193 131 M HA -0.057 4.428 4.480 0.008 0.000 0.265 131 M C 1.670 177.950 176.300 -0.033 0.000 1.071 131 M CA 1.344 56.622 55.300 -0.038 0.000 1.140 131 M CB -1.780 30.815 32.600 -0.008 0.000 1.369 131 M HN 0.530 nan 8.290 nan 0.000 0.423 132 N N 0.499 119.173 118.700 -0.043 0.000 2.051 132 N HA -0.120 4.625 4.740 0.008 0.000 0.192 132 N C 1.647 177.136 175.510 -0.035 0.000 1.049 132 N CA 1.039 54.078 53.050 -0.018 0.000 0.845 132 N CB -0.054 38.417 38.487 -0.027 0.000 1.031 132 N HN 0.146 nan 8.380 nan 0.000 0.425 133 K N 0.791 121.140 120.400 -0.086 0.000 2.160 133 K HA -0.087 4.238 4.320 0.008 0.000 0.206 133 K C 1.818 178.337 176.600 -0.135 0.000 1.047 133 K CA 0.995 57.210 56.287 -0.120 0.000 0.930 133 K CB -0.339 32.050 32.500 -0.185 0.000 0.720 133 K HN 0.248 nan 8.250 nan 0.000 0.450 134 A N 0.727 123.459 122.820 -0.146 0.000 2.016 134 A HA -0.019 4.306 4.320 0.008 0.000 0.217 134 A C 2.117 179.703 177.584 0.004 0.000 1.162 134 A CA 0.666 52.638 52.037 -0.108 0.000 0.662 134 A CB -0.072 18.876 19.000 -0.087 0.000 0.812 134 A HN 0.068 nan 8.150 nan 0.000 0.450 135 L N -0.598 120.642 121.223 0.027 0.000 2.145 135 L HA 0.004 4.349 4.340 0.008 0.000 0.201 135 L C 2.175 179.225 176.870 0.300 0.000 1.075 135 L CA 1.276 56.218 54.840 0.170 0.000 0.773 135 L CB -1.252 40.875 42.059 0.114 0.000 0.936 135 L HN 0.490 nan 8.230 nan 0.000 0.451 136 E N -0.097 120.171 120.200 0.113 0.000 2.333 136 E HA -0.221 4.134 4.350 0.008 0.000 0.198 136 E C 1.927 178.543 176.600 0.027 0.000 1.007 136 E CA 0.499 56.928 56.400 0.048 0.000 0.845 136 E CB 0.142 29.843 29.700 0.002 0.000 0.766 136 E HN 0.171 nan 8.360 nan 0.000 0.507 137 L N 0.453 121.715 121.223 0.065 0.000 2.162 137 L HA -0.029 4.315 4.340 0.008 0.000 0.205 137 L C 1.913 178.843 176.870 0.099 0.000 1.086 137 L CA 1.307 56.195 54.840 0.081 0.000 0.778 137 L CB -0.815 41.311 42.059 0.112 0.000 0.928 137 L HN 0.101 nan 8.230 nan 0.000 0.446 138 F N 0.716 120.620 119.950 -0.077 0.000 2.146 138 F HA -0.099 4.432 4.527 0.006 0.000 0.298 138 F C 2.414 178.122 175.800 -0.153 0.000 1.096 138 F CA 1.317 59.212 58.000 -0.174 0.000 1.275 138 F CB -0.540 38.352 39.000 -0.180 0.000 1.008 138 F HN -0.055 nan 8.300 nan 0.000 0.480 139 R N 0.573 120.731 120.500 -0.569 0.000 2.115 139 R HA -0.101 4.244 4.340 0.008 0.000 0.230 139 R C 2.342 178.424 176.300 -0.363 0.000 1.111 139 R CA 1.185 56.894 56.100 -0.653 0.000 0.976 139 R CB -0.424 29.685 30.300 -0.319 0.000 0.870 139 R HN 0.279 nan 8.270 nan 0.000 0.445 140 K N 0.967 121.247 120.400 -0.200 0.000 2.228 140 K HA -0.110 4.215 4.320 0.008 0.000 0.202 140 K C 0.270 176.790 176.600 -0.134 0.000 1.051 140 K CA 1.290 57.497 56.287 -0.133 0.000 0.960 140 K CB 0.253 32.715 32.500 -0.064 0.000 0.743 140 K HN 0.005 nan 8.250 nan 0.000 0.458 141 D N 0.030 120.346 120.400 -0.141 0.000 2.339 141 D HA 0.057 4.702 4.640 0.008 0.000 0.217 141 D C 1.346 177.527 176.300 -0.199 0.000 1.050 141 D CA 0.261 54.202 54.000 -0.098 0.000 0.856 141 D CB 0.273 41.105 40.800 0.054 0.000 0.922 141 D HN 0.367 nan 8.370 nan 0.000 0.518 142 I N -1.663 118.704 120.570 -0.339 0.000 3.300 142 I HA 0.260 4.434 4.170 0.008 0.000 0.279 142 I C 2.161 177.896 176.117 -0.636 0.000 1.172 142 I CA 0.063 61.068 61.300 -0.492 0.000 1.431 142 I CB -0.490 37.140 38.000 -0.616 0.000 1.240 142 I HN -0.158 nan 8.210 nan 0.000 0.453 143 A N 1.403 123.935 122.820 -0.481 0.000 1.969 143 A HA 0.126 4.451 4.320 0.008 0.000 0.218 143 A C 2.451 179.934 177.584 -0.170 0.000 1.169 143 A CA 1.708 53.551 52.037 -0.324 0.000 0.635 143 A CB -0.896 17.990 19.000 -0.190 0.000 0.810 143 A HN 0.482 nan 8.150 nan 0.000 0.445 144 A N -0.768 121.957 122.820 -0.158 0.000 2.066 144 A HA -0.005 4.320 4.320 0.008 0.000 0.218 144 A C 1.944 179.489 177.584 -0.065 0.000 1.157 144 A CA 1.300 53.288 52.037 -0.081 0.000 0.670 144 A CB -0.138 18.821 19.000 -0.068 0.000 0.804 144 A HN 0.291 nan 8.150 nan 0.000 0.453 145 K N -0.920 119.402 120.400 -0.129 0.000 2.314 145 K HA 0.069 4.393 4.320 0.008 0.000 0.198 145 K C 1.115 177.739 176.600 0.040 0.000 1.045 145 K CA 0.584 56.827 56.287 -0.073 0.000 0.988 145 K CB -0.466 31.965 32.500 -0.114 0.000 0.783 145 K HN 0.756 nan 8.250 nan 0.000 0.484 146 Y N 1.264 121.552 120.300 -0.020 0.000 2.716 146 Y HA -0.116 4.438 4.550 0.007 0.000 0.302 146 Y C 1.880 177.786 175.900 0.010 0.000 1.160 146 Y CA 0.259 58.363 58.100 0.006 0.000 1.362 146 Y CB 0.137 38.600 38.460 0.005 0.000 0.988 146 Y HN 0.068 nan 8.280 nan 0.000 0.546 147 K N 0.153 120.635 120.400 0.137 0.000 2.211 147 K HA -0.128 4.197 4.320 0.008 0.000 0.201 147 K C 1.636 178.272 176.600 0.061 0.000 1.052 147 K CA 0.810 57.141 56.287 0.074 0.000 0.973 147 K CB 0.063 32.585 32.500 0.036 0.000 0.766 147 K HN 0.271 nan 8.250 nan 0.000 0.466 148 E N 0.514 120.750 120.200 0.061 0.000 2.478 148 E HA -0.065 4.290 4.350 0.008 0.000 0.194 148 E C 1.077 177.719 176.600 0.070 0.000 1.045 148 E CA 0.236 56.665 56.400 0.049 0.000 0.868 148 E CB 0.370 30.090 29.700 0.033 0.000 0.885 148 E HN 0.036 nan 8.360 nan 0.000 0.505 149 L N -0.810 120.483 121.223 0.117 0.000 2.388 149 L HA 0.332 4.677 4.340 0.008 0.000 0.209 149 L C 1.841 178.794 176.870 0.138 0.000 1.061 149 L CA 1.268 56.198 54.840 0.149 0.000 0.834 149 L CB -0.175 42.054 42.059 0.283 0.000 1.029 149 L HN 0.272 nan 8.230 nan 0.000 0.473 150 G N -1.502 107.364 108.800 0.111 0.000 2.184 150 G HA2 -0.407 3.558 3.960 0.008 0.000 0.264 150 G HA3 -0.407 3.558 3.960 0.008 0.000 0.264 150 G C 0.961 175.859 174.900 -0.003 0.000 0.975 150 G CA 0.773 45.901 45.100 0.047 0.000 0.642 150 G HN 0.379 nan 8.290 nan 0.000 0.536 151 Y N 1.321 121.544 120.300 -0.127 0.000 2.457 151 Y HA 0.259 4.814 4.550 0.007 0.000 0.263 151 Y C 1.996 177.665 175.900 -0.384 0.000 1.164 151 Y CA 0.693 58.617 58.100 -0.292 0.000 1.274 151 Y CB 0.373 38.568 38.460 -0.442 0.000 1.097 151 Y HN 0.671 nan 8.280 nan 0.000 0.523 152 Q N 0.113 119.873 119.800 -0.066 0.000 2.492 152 Q HA 0.460 4.805 4.340 0.008 0.000 0.238 152 Q C 0.410 176.382 176.000 -0.047 0.000 1.045 152 Q CA 0.400 56.226 55.803 0.038 0.000 0.934 152 Q CB 0.983 29.853 28.738 0.219 0.000 1.276 152 Q HN 0.247 nan 8.270 nan 0.000 0.521 153 G N 0.000 108.791 108.800 -0.016 0.000 5.446 153 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 153 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 153 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925