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 2ost_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSTKLKGDIA QQAAIMRALK MGWGVLKPLG DRLSYDLVFD VEGILLKVQV DATA SEQUENCE KSSWKSEKTG NYVVDNRRTR TNRRNIVRSP YRGNDFDFAV AYVEELELFY DATA SEQUENCE VFPVDVFISY GSEIHLVETD KRQRKPRSFG YREAWHLILQ KGAAQKET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 0.972 116.675 115.700 0.006 0.000 2.887 2 S HA 0.227 4.697 4.470 0.001 0.000 0.337 2 S C 1.696 176.297 174.600 0.003 0.000 1.209 2 S CA 1.395 59.595 58.200 0.000 0.000 1.186 2 S CB 0.063 63.262 63.200 -0.002 0.000 0.925 2 S HN 1.623 nan 8.310 nan 0.000 0.522 3 T N 3.938 118.491 114.554 -0.002 0.000 11.885 3 T HA -0.414 3.937 4.350 0.001 0.000 0.416 3 T C 1.650 176.360 174.700 0.017 0.000 1.443 3 T CA 2.486 64.586 62.100 0.000 0.000 2.385 3 T CB -1.034 67.824 68.868 -0.016 0.000 2.858 3 T HN 0.737 nan 8.240 nan 0.000 0.894 4 K N 0.677 121.085 120.400 0.014 0.000 2.147 4 K HA -0.030 4.291 4.320 0.001 0.000 0.205 4 K C 2.245 178.859 176.600 0.024 0.000 1.049 4 K CA 1.542 57.841 56.287 0.019 0.000 0.936 4 K CB -0.352 32.156 32.500 0.013 0.000 0.722 4 K HN 0.477 nan 8.250 nan 0.000 0.446 5 L N 1.938 123.174 121.223 0.021 0.000 2.046 5 L HA -0.185 4.156 4.340 0.001 0.000 0.208 5 L C 2.198 179.089 176.870 0.035 0.000 1.077 5 L CA 1.860 56.715 54.840 0.024 0.000 0.747 5 L CB -0.392 41.679 42.059 0.021 0.000 0.896 5 L HN -0.003 nan 8.230 nan 0.000 0.432 6 K N -0.792 119.634 120.400 0.044 0.000 2.026 6 K HA -0.141 4.180 4.320 0.001 0.000 0.208 6 K C 2.002 178.647 176.600 0.075 0.000 1.048 6 K CA 1.380 57.706 56.287 0.066 0.000 0.929 6 K CB -0.656 31.889 32.500 0.074 0.000 0.713 6 K HN 0.531 nan 8.250 nan 0.000 0.439 7 G N 1.122 109.962 108.800 0.067 0.000 2.446 7 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 7 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 7 G C 1.000 175.927 174.900 0.046 0.000 1.168 7 G CA 1.253 46.394 45.100 0.068 0.000 0.771 7 G HN 0.345 nan 8.290 nan 0.000 0.551 8 D N 0.496 120.916 120.400 0.033 0.000 2.178 8 D HA -0.063 4.577 4.640 0.001 0.000 0.201 8 D C 2.508 178.813 176.300 0.009 0.000 0.980 8 D CA 0.414 54.426 54.000 0.020 0.000 0.842 8 D CB -0.148 40.663 40.800 0.018 0.000 0.948 8 D HN 0.414 nan 8.370 nan 0.000 0.472 9 I N 1.050 121.629 120.570 0.013 0.000 2.142 9 I HA -0.250 3.920 4.170 0.001 0.000 0.240 9 I C 2.507 178.566 176.117 -0.097 0.000 1.078 9 I CA 1.103 62.399 61.300 -0.005 0.000 1.343 9 I CB -0.310 37.715 38.000 0.042 0.000 1.046 9 I HN -0.072 nan 8.210 nan 0.000 0.405 10 A N 0.124 122.890 122.820 -0.090 0.000 1.883 10 A HA -0.323 3.997 4.320 0.001 0.000 0.217 10 A C 2.343 179.853 177.584 -0.123 0.000 1.186 10 A CA 2.140 54.017 52.037 -0.267 0.000 0.624 10 A CB -0.875 18.142 19.000 0.027 0.000 0.822 10 A HN 0.539 nan 8.150 nan 0.000 0.444 11 Q N -1.343 118.452 119.800 -0.008 0.000 2.096 11 Q HA -0.301 4.040 4.340 0.001 0.000 0.204 11 Q C 2.271 178.288 176.000 0.029 0.000 0.982 11 Q CA 2.045 57.870 55.803 0.037 0.000 0.850 11 Q CB -0.142 28.615 28.738 0.031 0.000 0.901 11 Q HN 0.692 nan 8.270 nan 0.000 0.422 12 Q N -0.032 119.761 119.800 -0.011 0.000 2.079 12 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 12 Q C 1.767 177.750 176.000 -0.028 0.000 0.974 12 Q CA 1.800 57.596 55.803 -0.012 0.000 0.840 12 Q CB -0.421 28.306 28.738 -0.018 0.000 0.898 12 Q HN 0.464 nan 8.270 nan 0.000 0.430 13 A N 0.344 123.107 122.820 -0.095 0.000 1.877 13 A HA -0.101 4.219 4.320 0.001 0.000 0.216 13 A C 2.305 179.950 177.584 0.102 0.000 1.186 13 A CA 1.979 53.967 52.037 -0.081 0.000 0.620 13 A CB -1.289 17.384 19.000 -0.545 0.000 0.822 13 A HN 0.511 nan 8.150 nan 0.000 0.443 14 A N 0.126 123.043 122.820 0.163 0.000 1.892 14 A HA -0.169 4.151 4.320 0.001 0.000 0.218 14 A C 2.139 179.703 177.584 -0.032 0.000 1.188 14 A CA 1.686 53.727 52.037 0.006 0.000 0.631 14 A CB -0.707 18.367 19.000 0.125 0.000 0.822 14 A HN 0.519 nan 8.150 nan 0.000 0.447 15 I N -1.176 119.419 120.570 0.041 0.000 2.151 15 I HA -0.347 3.824 4.170 0.001 0.000 0.243 15 I C 2.777 178.821 176.117 -0.122 0.000 1.080 15 I CA 2.009 63.320 61.300 0.018 0.000 1.339 15 I CB -0.388 37.642 38.000 0.049 0.000 1.039 15 I HN 0.386 nan 8.210 nan 0.000 0.409 16 M N -0.254 119.278 119.600 -0.114 0.000 2.159 16 M HA -0.186 4.294 4.480 0.001 0.000 0.263 16 M C 2.406 178.536 176.300 -0.284 0.000 1.063 16 M CA 1.593 56.800 55.300 -0.155 0.000 1.110 16 M CB -0.282 32.261 32.600 -0.095 0.000 1.374 16 M HN 0.117 nan 8.290 nan 0.000 0.411 17 R N 0.018 120.298 120.500 -0.366 0.000 2.083 17 R HA -0.081 4.259 4.340 0.001 0.000 0.237 17 R C 2.214 177.993 176.300 -0.869 0.000 1.137 17 R CA 1.780 57.485 56.100 -0.660 0.000 0.951 17 R CB -1.265 28.489 30.300 -0.911 0.000 0.851 17 R HN 0.421 nan 8.270 nan 0.000 0.434 18 A N 1.199 123.535 122.820 -0.806 0.000 1.933 18 A HA -0.073 4.248 4.320 0.001 0.000 0.218 18 A C 2.412 179.627 177.584 -0.615 0.000 1.175 18 A CA 0.995 52.516 52.037 -0.859 0.000 0.628 18 A CB -0.492 17.871 19.000 -1.062 0.000 0.814 18 A HN 0.177 nan 8.150 nan 0.000 0.444 19 L N -0.831 120.142 121.223 -0.418 0.000 2.093 19 L HA -0.159 4.181 4.340 0.001 0.000 0.208 19 L C 2.475 179.144 176.870 -0.335 0.000 1.085 19 L CA 1.460 56.128 54.840 -0.287 0.000 0.755 19 L CB -0.387 41.562 42.059 -0.184 0.000 0.904 19 L HN 0.344 nan 8.230 nan 0.000 0.435 20 K N -0.167 119.992 120.400 -0.402 0.000 2.211 20 K HA -0.069 4.252 4.320 0.001 0.000 0.203 20 K C 1.610 177.925 176.600 -0.476 0.000 1.050 20 K CA 1.078 57.137 56.287 -0.380 0.000 0.945 20 K CB -0.011 32.271 32.500 -0.362 0.000 0.732 20 K HN 0.330 nan 8.250 nan 0.000 0.451 21 M N -0.223 118.940 119.600 -0.728 0.000 2.493 21 M HA 0.131 4.612 4.480 0.001 0.000 0.244 21 M C 0.608 176.430 176.300 -0.796 0.000 1.182 21 M CA 0.125 54.875 55.300 -0.917 0.000 0.981 21 M CB 0.845 32.481 32.600 -1.606 0.000 1.551 21 M HN 0.313 nan 8.290 nan 0.000 0.476 22 G N -0.037 108.482 108.800 -0.468 0.000 2.166 22 G HA2 -0.208 3.752 3.960 0.001 0.000 0.260 22 G HA3 -0.208 3.752 3.960 0.001 0.000 0.260 22 G C -0.403 174.477 174.900 -0.032 0.000 0.986 22 G CA -0.206 44.768 45.100 -0.210 0.000 0.683 22 G HN 0.490 nan 8.290 nan 0.000 0.527 23 W N 0.477 121.671 121.300 -0.178 0.000 2.237 23 W HA 0.636 5.297 4.660 0.001 0.000 0.335 23 W C 0.981 177.437 176.519 -0.106 0.000 1.230 23 W CA -0.916 56.341 57.345 -0.147 0.000 1.253 23 W CB 0.122 29.442 29.460 -0.233 0.000 1.129 23 W HN 0.403 nan 8.180 nan 0.000 0.590 24 G N 0.629 109.551 108.800 0.204 0.000 2.503 24 G HA2 0.447 4.408 3.960 0.001 0.000 0.257 24 G HA3 0.447 4.408 3.960 0.001 0.000 0.257 24 G C -1.237 173.791 174.900 0.213 0.000 1.214 24 G CA -0.471 44.716 45.100 0.145 0.000 0.839 24 G HN 0.250 nan 8.290 nan 0.000 0.559 25 V N 2.966 122.987 119.914 0.178 0.000 2.487 25 V HA 0.384 4.504 4.120 0.001 0.000 0.298 25 V C -0.534 175.661 176.094 0.169 0.000 1.028 25 V CA -0.868 61.586 62.300 0.257 0.000 0.860 25 V CB 1.582 33.530 31.823 0.208 0.000 0.991 25 V HN 0.483 nan 8.190 nan 0.000 0.427 26 L N 4.513 125.835 121.223 0.164 0.000 2.333 26 L HA 0.578 4.918 4.340 0.001 0.000 0.280 26 L C -0.001 176.924 176.870 0.092 0.000 1.004 26 L CA -0.494 54.409 54.840 0.104 0.000 0.820 26 L CB 1.664 43.777 42.059 0.089 0.000 1.247 26 L HN 0.607 nan 8.230 nan 0.000 0.416 27 K N 4.508 124.951 120.400 0.072 0.000 2.211 27 K HA 0.464 4.785 4.320 0.001 0.000 0.275 27 K C -1.959 174.665 176.600 0.040 0.000 1.024 27 K CA -1.409 54.910 56.287 0.052 0.000 0.887 27 K CB 1.473 33.998 32.500 0.040 0.000 1.084 27 K HN 0.424 nan 8.250 nan 0.000 0.463 28 P HA 0.084 nan 4.420 nan 0.000 0.274 28 P C -1.005 176.282 177.300 -0.022 0.000 1.256 28 P CA -0.683 62.410 63.100 -0.012 0.000 0.795 28 P CB 0.582 32.221 31.700 -0.100 0.000 1.038 29 L N 0.613 121.820 121.223 -0.027 0.000 2.297 29 L HA 0.630 4.970 4.340 0.001 0.000 0.277 29 L C 0.093 176.944 176.870 -0.032 0.000 1.040 29 L CA 0.401 55.229 54.840 -0.020 0.000 0.867 29 L CB -0.177 41.877 42.059 -0.008 0.000 1.244 29 L HN 0.851 nan 8.230 nan 0.000 0.433 30 G N 3.168 111.949 108.800 -0.032 0.000 2.907 30 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 30 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 30 G C -0.689 174.182 174.900 -0.047 0.000 1.115 30 G CA -0.611 44.470 45.100 -0.032 0.000 0.760 30 G HN 0.617 nan 8.290 nan 0.000 0.620 31 D N 0.616 120.995 120.400 -0.036 0.000 2.541 31 D HA 0.288 4.928 4.640 0.001 0.000 0.231 31 D C 1.411 177.687 176.300 -0.040 0.000 1.163 31 D CA 0.308 54.285 54.000 -0.038 0.000 1.077 31 D CB 0.443 41.232 40.800 -0.018 0.000 1.110 31 D HN 0.594 nan 8.370 nan 0.000 0.499 32 R N 0.973 121.435 120.500 -0.063 0.000 2.561 32 R HA 0.192 4.533 4.340 0.001 0.000 0.213 32 R C 0.082 176.335 176.300 -0.077 0.000 0.885 32 R CA -0.142 55.925 56.100 -0.055 0.000 1.002 32 R CB 0.451 30.723 30.300 -0.047 0.000 1.432 32 R HN 0.172 nan 8.270 nan 0.000 0.651 33 L N 1.665 122.796 121.223 -0.155 0.000 2.421 33 L HA 0.277 4.618 4.340 0.001 0.000 0.263 33 L C 0.949 177.705 176.870 -0.191 0.000 1.122 33 L CA -0.451 54.240 54.840 -0.247 0.000 0.804 33 L CB 1.805 43.527 42.059 -0.562 0.000 1.150 33 L HN 0.171 nan 8.230 nan 0.000 0.457 34 S N -0.190 115.481 115.700 -0.048 0.000 2.754 34 S HA 0.107 4.578 4.470 0.001 0.000 0.223 34 S C -0.351 174.446 174.600 0.328 0.000 0.951 34 S CA -0.301 58.029 58.200 0.216 0.000 0.954 34 S CB -0.834 62.575 63.200 0.348 0.000 0.780 34 S HN 0.504 nan 8.310 nan 0.000 0.509 35 Y N -2.609 117.744 120.300 0.089 0.000 2.571 35 Y HA 0.717 5.268 4.550 0.001 0.000 0.341 35 Y C -0.331 175.534 175.900 -0.058 0.000 1.076 35 Y CA -1.500 56.585 58.100 -0.026 0.000 1.029 35 Y CB 0.484 38.935 38.460 -0.016 0.000 1.308 35 Y HN -0.178 nan 8.280 nan 0.000 0.461 36 D N 1.362 121.773 120.400 0.019 0.000 2.338 36 D HA 0.244 4.885 4.640 0.001 0.000 0.208 36 D C -0.033 176.269 176.300 0.003 0.000 0.997 36 D CA 1.008 54.993 54.000 -0.026 0.000 0.880 36 D CB 0.816 41.591 40.800 -0.041 0.000 0.980 36 D HN 0.524 nan 8.370 nan 0.000 0.509 37 L N -0.396 120.827 121.223 0.001 0.000 2.479 37 L HA 0.513 4.854 4.340 0.001 0.000 0.255 37 L C -1.102 175.661 176.870 -0.179 0.000 1.026 37 L CA -1.227 53.560 54.840 -0.088 0.000 0.842 37 L CB 2.979 44.904 42.059 -0.223 0.000 1.444 37 L HN -0.243 nan 8.230 nan 0.000 0.409 38 V N -1.612 118.167 119.914 -0.225 0.000 2.888 38 V HA 0.650 4.770 4.120 0.001 0.000 0.309 38 V C -1.696 174.288 176.094 -0.183 0.000 1.114 38 V CA -0.452 61.660 62.300 -0.313 0.000 0.940 38 V CB 2.082 33.809 31.823 -0.159 0.000 1.021 38 V HN 0.448 nan 8.190 nan 0.000 0.426 39 F N 2.947 122.887 119.950 -0.017 0.000 2.427 39 F HA 0.509 5.037 4.527 0.001 0.000 0.346 39 F C 0.505 176.256 175.800 -0.082 0.000 1.120 39 F CA -1.137 56.848 58.000 -0.025 0.000 1.033 39 F CB 1.361 40.331 39.000 -0.050 0.000 1.126 39 F HN 0.688 nan 8.300 nan 0.000 0.462 40 D N 4.116 124.619 120.400 0.172 0.000 2.416 40 D HA 0.150 4.791 4.640 0.001 0.000 0.240 40 D C -0.560 175.744 176.300 0.007 0.000 1.250 40 D CA 0.047 54.086 54.000 0.065 0.000 0.967 40 D CB 0.488 41.334 40.800 0.077 0.000 1.059 40 D HN 0.302 nan 8.370 nan 0.000 0.512 41 V N 1.877 121.708 119.914 -0.138 0.000 2.389 41 V HA 0.226 4.347 4.120 0.001 0.000 0.264 41 V C 0.795 176.826 176.094 -0.104 0.000 1.049 41 V CA -0.924 61.197 62.300 -0.298 0.000 0.932 41 V CB 1.034 32.498 31.823 -0.598 0.000 1.011 41 V HN 0.457 nan 8.190 nan 0.000 0.475 42 E N 4.082 124.278 120.200 -0.007 0.000 2.216 42 E HA -0.214 4.137 4.350 0.001 0.000 0.219 42 E C 1.148 177.752 176.600 0.007 0.000 1.317 42 E CA 1.842 58.257 56.400 0.025 0.000 0.716 42 E CB -1.271 28.451 29.700 0.037 0.000 1.135 42 E HN 1.858 nan 8.360 nan 0.000 0.359 43 G N -1.324 107.478 108.800 0.003 0.000 2.697 43 G HA2 -0.268 3.693 3.960 0.001 0.000 0.200 43 G HA3 -0.268 3.693 3.960 0.001 0.000 0.200 43 G C 0.398 175.294 174.900 -0.007 0.000 1.106 43 G CA -0.081 45.020 45.100 0.003 0.000 0.748 43 G HN 0.882 nan 8.290 nan 0.000 0.503 44 I N 0.676 121.233 120.570 -0.022 0.000 2.677 44 I HA 0.788 4.959 4.170 0.001 0.000 0.305 44 I C 0.057 176.151 176.117 -0.037 0.000 0.988 44 I CA -1.214 60.070 61.300 -0.027 0.000 1.260 44 I CB 1.189 39.173 38.000 -0.027 0.000 1.410 44 I HN 0.128 nan 8.210 nan 0.000 0.523 45 L N 5.688 126.890 121.223 -0.034 0.000 2.307 45 L HA 0.580 4.920 4.340 0.001 0.000 0.284 45 L C -0.760 176.072 176.870 -0.063 0.000 1.023 45 L CA -0.520 54.295 54.840 -0.042 0.000 0.810 45 L CB 1.461 43.498 42.059 -0.038 0.000 1.231 45 L HN 0.552 nan 8.230 nan 0.000 0.423 46 L N 3.705 124.886 121.223 -0.070 0.000 2.372 46 L HA 0.428 4.768 4.340 0.001 0.000 0.274 46 L C -0.375 176.404 176.870 -0.151 0.000 0.988 46 L CA -0.759 54.046 54.840 -0.058 0.000 0.833 46 L CB 1.803 43.904 42.059 0.071 0.000 1.236 46 L HN 0.551 nan 8.230 nan 0.000 0.410 47 K N 2.484 122.749 120.400 -0.226 0.000 2.436 47 K HA 0.391 4.712 4.320 0.001 0.000 0.275 47 K C -0.715 175.773 176.600 -0.187 0.000 0.999 47 K CA -0.243 55.828 56.287 -0.360 0.000 0.980 47 K CB 1.241 33.370 32.500 -0.618 0.000 0.919 47 K HN 0.209 nan 8.250 nan 0.000 0.484 48 V N 2.544 122.295 119.914 -0.272 0.000 2.577 48 V HA 0.113 4.234 4.120 0.001 0.000 0.303 48 V C -0.805 175.067 176.094 -0.369 0.000 1.042 48 V CA -0.857 61.258 62.300 -0.308 0.000 0.872 48 V CB 1.728 33.267 31.823 -0.473 0.000 0.998 48 V HN 0.664 nan 8.190 nan 0.000 0.423 49 Q N 3.792 123.170 119.800 -0.703 0.000 2.290 49 Q HA 0.634 4.974 4.340 0.001 0.000 0.259 49 Q C -1.249 174.471 176.000 -0.466 0.000 0.941 49 Q CA -0.240 55.108 55.803 -0.757 0.000 0.912 49 Q CB 1.842 29.622 28.738 -1.597 0.000 1.244 49 Q HN 0.550 nan 8.270 nan 0.000 0.441 50 V N 4.874 124.652 119.914 -0.226 0.000 2.459 50 V HA 0.588 4.708 4.120 0.001 0.000 0.295 50 V C -0.334 175.758 176.094 -0.003 0.000 1.029 50 V CA -0.752 61.517 62.300 -0.051 0.000 0.874 50 V CB 1.613 33.463 31.823 0.044 0.000 0.985 50 V HN 0.704 nan 8.190 nan 0.000 0.438 51 K N 2.192 122.633 120.400 0.068 0.000 2.427 51 K HA 0.546 4.867 4.320 0.001 0.000 0.252 51 K C -0.811 175.900 176.600 0.184 0.000 0.931 51 K CA -0.501 55.861 56.287 0.126 0.000 0.793 51 K CB 2.474 35.053 32.500 0.132 0.000 1.211 51 K HN 0.608 nan 8.250 nan 0.000 0.426 52 S N 1.380 117.202 115.700 0.203 0.000 2.480 52 S HA 0.293 4.764 4.470 0.001 0.000 0.286 52 S C -0.080 174.666 174.600 0.243 0.000 1.180 52 S CA -0.515 57.817 58.200 0.220 0.000 1.075 52 S CB 0.587 63.916 63.200 0.215 0.000 0.996 52 S HN 0.601 nan 8.310 nan 0.000 0.487 53 S N 4.045 119.823 115.700 0.131 0.000 2.646 53 S HA 0.744 5.214 4.470 0.001 0.000 0.276 53 S C -0.740 173.976 174.600 0.194 0.000 1.222 53 S CA -0.924 57.290 58.200 0.023 0.000 1.014 53 S CB 0.416 63.533 63.200 -0.138 0.000 0.991 53 S HN 0.833 nan 8.310 nan 0.000 0.533 54 W N 0.242 121.574 121.300 0.054 0.000 2.785 54 W HA 0.625 5.286 4.660 0.001 0.000 0.333 54 W C -0.599 175.998 176.519 0.131 0.000 1.062 54 W CA -1.178 56.213 57.345 0.077 0.000 1.233 54 W CB 1.061 30.544 29.460 0.039 0.000 1.413 54 W HN 0.648 nan 8.180 nan 0.000 0.489 55 K N 2.775 123.370 120.400 0.324 0.000 2.379 55 K HA 0.148 4.469 4.320 0.001 0.000 0.284 55 K C 0.055 176.739 176.600 0.139 0.000 1.044 55 K CA -0.006 56.382 56.287 0.168 0.000 0.974 55 K CB 1.010 33.618 32.500 0.180 0.000 0.962 55 K HN 0.623 nan 8.250 nan 0.000 0.474 56 S N 2.960 118.675 115.700 0.025 0.000 2.528 56 S HA -0.009 4.461 4.470 0.001 0.000 0.277 56 S C 1.123 175.760 174.600 0.062 0.000 1.297 56 S CA -0.290 57.969 58.200 0.097 0.000 1.052 56 S CB 1.165 64.408 63.200 0.072 0.000 0.917 56 S HN 0.795 nan 8.310 nan 0.000 0.492 57 E N 4.170 124.423 120.200 0.087 0.000 2.038 57 E HA -0.227 4.124 4.350 0.001 0.000 0.195 57 E C 1.804 178.425 176.600 0.034 0.000 1.000 57 E CA 1.731 58.164 56.400 0.056 0.000 0.803 57 E CB -0.109 29.626 29.700 0.058 0.000 0.750 57 E HN 0.837 nan 8.360 nan 0.000 0.448 58 K N -0.230 120.194 120.400 0.041 0.000 2.021 58 K HA -0.066 4.254 4.320 0.001 0.000 0.205 58 K C 2.348 178.957 176.600 0.016 0.000 1.047 58 K CA 1.743 58.047 56.287 0.028 0.000 0.943 58 K CB -0.803 31.717 32.500 0.033 0.000 0.725 58 K HN 0.170 nan 8.250 nan 0.000 0.439 59 T N -2.154 112.414 114.554 0.023 0.000 2.951 59 T HA 0.092 4.443 4.350 0.001 0.000 0.268 59 T C 1.517 176.203 174.700 -0.023 0.000 1.073 59 T CA 0.863 62.969 62.100 0.009 0.000 1.134 59 T CB -0.558 68.334 68.868 0.040 0.000 0.884 59 T HN 0.577 nan 8.240 nan 0.000 0.479 60 G N 2.620 111.391 108.800 -0.048 0.000 2.182 60 G HA2 -0.205 3.756 3.960 0.001 0.000 0.248 60 G HA3 -0.205 3.756 3.960 0.001 0.000 0.248 60 G C -0.231 174.538 174.900 -0.217 0.000 1.042 60 G CA 0.108 45.146 45.100 -0.103 0.000 0.775 60 G HN 1.062 nan 8.290 nan 0.000 0.501 61 N N -1.140 117.406 118.700 -0.256 0.000 2.610 61 N HA 0.572 5.313 4.740 0.001 0.000 0.264 61 N C -0.904 174.337 175.510 -0.449 0.000 1.348 61 N CA -1.059 51.729 53.050 -0.438 0.000 0.819 61 N CB 0.983 39.372 38.487 -0.164 0.000 1.521 61 N HN 0.053 nan 8.380 nan 0.000 0.497 62 Y N -0.567 119.664 120.300 -0.115 0.000 2.310 62 Y HA 0.614 5.165 4.550 0.001 0.000 0.326 62 Y C 0.513 176.139 175.900 -0.456 0.000 1.151 62 Y CA -0.912 57.035 58.100 -0.255 0.000 1.195 62 Y CB 1.227 39.581 38.460 -0.177 0.000 1.210 62 Y HN 0.380 nan 8.280 nan 0.000 0.483 63 V N 4.546 124.060 119.914 -0.666 0.000 2.808 63 V HA 0.801 4.921 4.120 0.001 0.000 0.308 63 V C -1.109 174.197 176.094 -1.314 0.000 1.099 63 V CA -0.763 60.942 62.300 -0.991 0.000 0.920 63 V CB 1.870 32.921 31.823 -1.287 0.000 1.014 63 V HN 0.740 nan 8.190 nan 0.000 0.425 64 V N 2.425 121.863 119.914 -0.793 0.000 3.103 64 V HA 0.795 4.916 4.120 0.001 0.000 0.318 64 V C -0.719 175.225 176.094 -0.249 0.000 1.114 64 V CA -0.583 61.421 62.300 -0.493 0.000 1.020 64 V CB 2.012 33.761 31.823 -0.125 0.000 1.085 64 V HN 0.906 nan 8.190 nan 0.000 0.446 65 D N 0.357 120.805 120.400 0.081 0.000 2.575 65 D HA 0.367 5.007 4.640 0.001 0.000 0.236 65 D C -0.256 176.114 176.300 0.116 0.000 1.075 65 D CA -0.334 53.724 54.000 0.097 0.000 0.860 65 D CB 2.380 43.334 40.800 0.255 0.000 1.475 65 D HN 0.934 nan 8.370 nan 0.000 0.474 66 N N 0.846 119.527 118.700 -0.031 0.000 2.275 66 N HA 0.162 4.902 4.740 0.001 0.000 0.236 66 N C -0.430 175.203 175.510 0.205 0.000 1.154 66 N CA -0.478 52.579 53.050 0.011 0.000 0.866 66 N CB 0.659 38.718 38.487 -0.715 0.000 1.093 66 N HN 0.002 nan 8.380 nan 0.000 0.515 67 R N 0.340 120.930 120.500 0.150 0.000 2.711 67 R HA 0.482 4.823 4.340 0.001 0.000 0.284 67 R C -0.591 175.739 176.300 0.049 0.000 0.968 67 R CA -0.783 55.358 56.100 0.068 0.000 0.924 67 R CB 1.839 32.160 30.300 0.036 0.000 1.162 67 R HN 0.126 nan 8.270 nan 0.000 0.465 68 R N 0.662 121.128 120.500 -0.057 0.000 2.532 68 R HA 0.437 4.777 4.340 0.001 0.000 0.295 68 R C -0.628 175.649 176.300 -0.038 0.000 0.968 68 R CA -0.540 55.526 56.100 -0.056 0.000 0.916 68 R CB 2.098 32.307 30.300 -0.153 0.000 1.124 68 R HN 0.578 nan 8.270 nan 0.000 0.463 69 T N 1.313 115.856 114.554 -0.018 0.000 2.887 69 T HA 0.526 4.876 4.350 0.001 0.000 0.288 69 T C -0.640 174.050 174.700 -0.017 0.000 1.021 69 T CA -0.973 61.118 62.100 -0.015 0.000 1.000 69 T CB 2.071 70.935 68.868 -0.006 0.000 1.034 69 T HN 0.487 nan 8.240 nan 0.000 0.467 70 R N 0.978 121.468 120.500 -0.016 0.000 2.515 70 R HA 0.511 4.851 4.340 0.001 0.000 0.291 70 R C -1.584 174.708 176.300 -0.013 0.000 1.046 70 R CA -0.505 55.586 56.100 -0.015 0.000 0.914 70 R CB 1.260 31.551 30.300 -0.016 0.000 1.191 70 R HN 0.743 nan 8.270 nan 0.000 0.435 71 T N 3.523 118.070 114.554 -0.012 0.000 3.060 71 T HA 0.343 4.694 4.350 0.001 0.000 0.367 71 T C -0.568 174.126 174.700 -0.010 0.000 1.229 71 T CA -0.832 61.262 62.100 -0.011 0.000 1.104 71 T CB 0.457 69.317 68.868 -0.012 0.000 1.083 71 T HN 0.455 nan 8.240 nan 0.000 0.524 72 N N 1.396 120.091 118.700 -0.009 0.000 2.491 72 N HA 0.421 5.161 4.740 0.001 0.000 0.279 72 N C 1.523 177.029 175.510 -0.008 0.000 1.236 72 N CA -1.127 51.918 53.050 -0.008 0.000 0.982 72 N CB 0.725 39.207 38.487 -0.008 0.000 1.194 72 N HN 0.159 nan 8.380 nan 0.000 0.582 73 R N 0.759 121.255 120.500 -0.007 0.000 2.136 73 R HA -0.239 4.102 4.340 0.001 0.000 0.242 73 R C 2.160 178.457 176.300 -0.006 0.000 1.131 73 R CA 2.451 58.547 56.100 -0.006 0.000 0.937 73 R CB -1.125 29.172 30.300 -0.005 0.000 0.863 73 R HN 0.648 nan 8.270 nan 0.000 0.435 74 R N 1.151 121.647 120.500 -0.005 0.000 2.054 74 R HA 0.008 4.348 4.340 0.001 0.000 0.223 74 R C 1.110 177.407 176.300 -0.005 0.000 1.176 74 R CA 1.576 57.673 56.100 -0.005 0.000 0.934 74 R CB -0.895 29.402 30.300 -0.005 0.000 0.828 74 R HN 0.377 nan 8.270 nan 0.000 0.441 75 N N -2.265 116.431 118.700 -0.006 0.000 2.577 75 N HA 0.587 5.327 4.740 0.001 0.000 0.285 75 N C -1.510 173.996 175.510 -0.007 0.000 1.309 75 N CA -0.441 52.605 53.050 -0.006 0.000 0.798 75 N CB 2.216 40.700 38.487 -0.005 0.000 1.463 75 N HN 0.476 nan 8.380 nan 0.000 0.518 76 I N 0.854 121.420 120.570 -0.007 0.000 2.433 76 I HA 0.678 4.848 4.170 0.001 0.000 0.292 76 I C -1.269 174.843 176.117 -0.008 0.000 1.001 76 I CA -0.760 60.535 61.300 -0.008 0.000 1.119 76 I CB 0.873 38.869 38.000 -0.007 0.000 1.289 76 I HN 0.349 nan 8.210 nan 0.000 0.438 77 V N 3.980 123.887 119.914 -0.011 0.000 2.962 77 V HA 0.688 4.808 4.120 0.001 0.000 0.313 77 V C -0.632 175.451 176.094 -0.017 0.000 1.099 77 V CA -0.888 61.405 62.300 -0.013 0.000 0.971 77 V CB 1.859 33.674 31.823 -0.013 0.000 1.028 77 V HN 0.793 nan 8.190 nan 0.000 0.430 78 R N 1.174 121.663 120.500 -0.019 0.000 2.711 78 R HA 0.789 5.129 4.340 0.001 0.000 0.284 78 R C -0.882 175.394 176.300 -0.040 0.000 0.968 78 R CA -0.588 55.496 56.100 -0.026 0.000 0.924 78 R CB 2.312 32.602 30.300 -0.017 0.000 1.162 78 R HN 0.826 nan 8.270 nan 0.000 0.465 79 S N 3.480 119.141 115.700 -0.065 0.000 2.653 79 S HA 0.317 4.788 4.470 0.001 0.000 0.272 79 S C -2.338 172.170 174.600 -0.154 0.000 1.221 79 S CA -1.207 56.936 58.200 -0.094 0.000 1.149 79 S CB 1.448 64.587 63.200 -0.102 0.000 1.029 79 S HN 0.427 nan 8.310 nan 0.000 0.481 80 P HA 0.217 nan 4.420 nan 0.000 0.274 80 P C -1.005 176.237 177.300 -0.096 0.000 1.246 80 P CA -0.458 62.596 63.100 -0.077 0.000 0.795 80 P CB 0.452 32.153 31.700 0.003 0.000 1.006 81 Y N 0.101 120.458 120.300 0.095 0.000 2.319 81 Y HA 0.184 4.734 4.550 0.001 0.000 0.328 81 Y C 1.753 177.648 175.900 -0.008 0.000 1.133 81 Y CA -0.106 58.047 58.100 0.088 0.000 1.265 81 Y CB 0.436 39.016 38.460 0.199 0.000 1.218 81 Y HN 0.074 nan 8.280 nan 0.000 0.508 82 R N 1.066 121.628 120.500 0.103 0.000 2.649 82 R HA 0.153 4.493 4.340 0.001 0.000 0.270 82 R C 1.344 177.599 176.300 -0.074 0.000 1.105 82 R CA 0.353 56.460 56.100 0.012 0.000 1.193 82 R CB 0.189 30.492 30.300 0.005 0.000 1.120 82 R HN 0.996 nan 8.270 nan 0.000 0.561 83 G N 1.089 109.832 108.800 -0.096 0.000 2.422 83 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 83 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 83 G C 0.909 175.679 174.900 -0.216 0.000 1.140 83 G CA 0.536 45.538 45.100 -0.163 0.000 0.775 83 G HN 0.645 nan 8.290 nan 0.000 0.545 84 N N 0.730 119.346 118.700 -0.140 0.000 2.398 84 N HA 0.025 4.765 4.740 0.001 0.000 0.188 84 N C 0.683 176.137 175.510 -0.093 0.000 1.122 84 N CA 0.560 53.540 53.050 -0.118 0.000 0.866 84 N CB -0.006 38.445 38.487 -0.061 0.000 0.970 84 N HN 0.048 nan 8.380 nan 0.000 0.462 85 D N -0.068 120.263 120.400 -0.114 0.000 2.219 85 D HA 0.021 4.661 4.640 0.001 0.000 0.205 85 D C 0.351 176.751 176.300 0.166 0.000 0.970 85 D CA 0.970 55.007 54.000 0.061 0.000 0.851 85 D CB 0.081 40.996 40.800 0.192 0.000 0.943 85 D HN 0.511 nan 8.370 nan 0.000 0.488 86 F N -3.177 116.752 119.950 -0.035 0.000 3.461 86 F HA 0.412 4.940 4.527 0.001 0.000 0.328 86 F C -0.012 175.667 175.800 -0.202 0.000 1.160 86 F CA -0.925 56.985 58.000 -0.149 0.000 0.879 86 F CB 0.659 39.579 39.000 -0.133 0.000 1.559 86 F HN -0.431 nan 8.300 nan 0.000 0.510 87 D N -0.811 119.652 120.400 0.105 0.000 2.469 87 D HA 0.293 4.933 4.640 0.001 0.000 0.240 87 D C -0.747 175.301 176.300 -0.420 0.000 1.087 87 D CA 0.938 54.823 54.000 -0.192 0.000 0.876 87 D CB 1.227 41.944 40.800 -0.137 0.000 1.160 87 D HN 0.218 nan 8.370 nan 0.000 0.497 88 F N 0.169 120.255 119.950 0.226 0.000 2.645 88 F HA 0.600 5.127 4.527 0.001 0.000 0.310 88 F C -0.770 174.976 175.800 -0.091 0.000 1.102 88 F CA -1.245 56.819 58.000 0.105 0.000 0.952 88 F CB 1.998 40.988 39.000 -0.016 0.000 1.326 88 F HN -0.306 nan 8.300 nan 0.000 0.456 89 A N 1.558 124.406 122.820 0.047 0.000 2.319 89 A HA 0.774 5.095 4.320 0.001 0.000 0.310 89 A C -1.371 176.158 177.584 -0.092 0.000 1.152 89 A CA -0.750 51.052 52.037 -0.391 0.000 0.783 89 A CB 1.023 19.408 19.000 -1.025 0.000 1.184 89 A HN 0.874 nan 8.150 nan 0.000 0.474 90 V N 0.485 120.342 119.914 -0.095 0.000 2.384 90 V HA 0.868 4.989 4.120 0.001 0.000 0.287 90 V C 0.244 176.511 176.094 0.288 0.000 1.020 90 V CA -0.449 61.904 62.300 0.088 0.000 0.850 90 V CB 0.824 32.645 31.823 -0.003 0.000 0.987 90 V HN 1.417 nan 8.190 nan 0.000 0.436 91 A N 4.643 127.702 122.820 0.399 0.000 2.292 91 A HA 0.753 5.074 4.320 0.001 0.000 0.319 91 A C -1.108 176.648 177.584 0.287 0.000 1.206 91 A CA -0.563 51.682 52.037 0.346 0.000 0.835 91 A CB 0.869 20.072 19.000 0.339 0.000 1.164 91 A HN 1.123 nan 8.150 nan 0.000 0.505 92 Y N 2.521 122.772 120.300 -0.081 0.000 2.352 92 Y HA 0.523 5.074 4.550 0.001 0.000 0.339 92 Y C -0.598 175.121 175.900 -0.302 0.000 0.992 92 Y CA -0.820 56.992 58.100 -0.480 0.000 1.100 92 Y CB 1.685 39.835 38.460 -0.518 0.000 1.192 92 Y HN 0.439 nan 8.280 nan 0.000 0.458 93 V N 7.148 126.578 119.914 -0.807 0.000 2.394 93 V HA 0.193 4.314 4.120 0.001 0.000 0.282 93 V C 0.783 176.199 176.094 -1.131 0.000 1.031 93 V CA -0.403 61.401 62.300 -0.826 0.000 0.881 93 V CB 1.507 32.820 31.823 -0.851 0.000 0.982 93 V HN 0.962 nan 8.190 nan 0.000 0.451 94 E N 3.193 122.943 120.200 -0.749 0.000 2.021 94 E HA -0.174 4.177 4.350 0.001 0.000 0.189 94 E C 1.924 178.308 176.600 -0.360 0.000 0.980 94 E CA 1.360 57.434 56.400 -0.544 0.000 0.803 94 E CB 0.220 29.847 29.700 -0.122 0.000 0.766 94 E HN 0.947 nan 8.360 nan 0.000 0.449 95 E N 0.548 120.592 120.200 -0.260 0.000 2.118 95 E HA -0.166 4.184 4.350 0.001 0.000 0.195 95 E C 0.371 176.877 176.600 -0.156 0.000 0.992 95 E CA 0.734 57.048 56.400 -0.143 0.000 0.804 95 E CB -0.338 29.328 29.700 -0.056 0.000 0.741 95 E HN 0.195 nan 8.360 nan 0.000 0.458 96 L N 2.042 123.113 121.223 -0.254 0.000 2.265 96 L HA 0.318 4.658 4.340 0.001 0.000 0.289 96 L C -0.369 176.317 176.870 -0.307 0.000 1.033 96 L CA -0.635 54.079 54.840 -0.209 0.000 0.814 96 L CB 1.312 43.266 42.059 -0.176 0.000 1.203 96 L HN -0.096 nan 8.230 nan 0.000 0.423 97 E N 4.152 124.235 120.200 -0.195 0.000 1.896 97 E HA 0.154 4.504 4.350 0.001 0.000 0.276 97 E C -0.712 175.809 176.600 -0.132 0.000 1.171 97 E CA 0.016 56.318 56.400 -0.164 0.000 1.118 97 E CB 0.096 29.798 29.700 0.003 0.000 1.077 97 E HN 0.312 nan 8.360 nan 0.000 0.452 98 L N 1.800 122.815 121.223 -0.347 0.000 2.436 98 L HA 0.552 4.893 4.340 0.001 0.000 0.268 98 L C -1.690 175.027 176.870 -0.255 0.000 0.974 98 L CA -0.487 54.222 54.840 -0.219 0.000 0.826 98 L CB 1.088 42.998 42.059 -0.247 0.000 1.291 98 L HN 0.088 nan 8.230 nan 0.000 0.406 99 F N 3.967 123.927 119.950 0.017 0.000 2.507 99 F HA 0.533 5.060 4.527 0.001 0.000 0.325 99 F C -0.917 174.710 175.800 -0.289 0.000 1.116 99 F CA -0.342 57.678 58.000 0.034 0.000 0.930 99 F CB 1.742 40.895 39.000 0.255 0.000 1.146 99 F HN 0.380 nan 8.300 nan 0.000 0.447 100 Y N 2.859 123.138 120.300 -0.034 0.000 2.342 100 Y HA 0.532 5.082 4.550 0.001 0.000 0.334 100 Y C -0.179 175.390 175.900 -0.552 0.000 1.067 100 Y CA -0.948 56.938 58.100 -0.357 0.000 1.128 100 Y CB 1.827 40.061 38.460 -0.377 0.000 1.200 100 Y HN 0.318 nan 8.280 nan 0.000 0.464 101 V N 3.937 123.467 119.914 -0.639 0.000 2.409 101 V HA 0.631 4.752 4.120 0.001 0.000 0.291 101 V C -1.461 174.314 176.094 -0.532 0.000 1.020 101 V CA -0.814 61.134 62.300 -0.588 0.000 0.848 101 V CB 0.315 31.676 31.823 -0.769 0.000 0.990 101 V HN 0.560 nan 8.190 nan 0.000 0.430 102 F N 5.968 125.895 119.950 -0.038 0.000 2.480 102 F HA 0.767 5.295 4.527 0.001 0.000 0.329 102 F C -2.149 173.737 175.800 0.144 0.000 1.091 102 F CA -2.654 55.289 58.000 -0.096 0.000 0.972 102 F CB 1.854 40.803 39.000 -0.085 0.000 1.150 102 F HN 0.355 nan 8.300 nan 0.000 0.467 103 P HA 0.063 nan 4.420 nan 0.000 0.272 103 P C 0.836 178.166 177.300 0.050 0.000 1.240 103 P CA -0.231 62.868 63.100 -0.001 0.000 0.791 103 P CB 0.694 32.388 31.700 -0.010 0.000 0.978 104 V N 0.583 120.430 119.914 -0.112 0.000 2.255 104 V HA -0.268 3.853 4.120 0.001 0.000 0.247 104 V C 1.719 177.816 176.094 0.005 0.000 1.051 104 V CA 2.197 64.432 62.300 -0.109 0.000 1.018 104 V CB -1.268 30.300 31.823 -0.426 0.000 0.641 104 V HN 0.546 nan 8.190 nan 0.000 0.445 105 D N 0.630 121.008 120.400 -0.037 0.000 2.104 105 D HA -0.149 4.491 4.640 0.001 0.000 0.194 105 D C 2.218 178.550 176.300 0.053 0.000 0.994 105 D CA 1.706 55.705 54.000 -0.002 0.000 0.830 105 D CB -0.412 40.380 40.800 -0.015 0.000 0.959 105 D HN 0.400 nan 8.370 nan 0.000 0.452 106 V N 0.854 120.822 119.914 0.090 0.000 2.490 106 V HA -0.223 3.897 4.120 0.001 0.000 0.250 106 V C 2.104 178.290 176.094 0.153 0.000 1.061 106 V CA 1.175 63.547 62.300 0.119 0.000 1.064 106 V CB -0.565 31.319 31.823 0.102 0.000 0.670 106 V HN 0.052 nan 8.190 nan 0.000 0.461 107 F N 0.258 120.205 119.950 -0.005 0.000 2.149 107 F HA -0.007 4.520 4.527 0.001 0.000 0.294 107 F C 1.993 177.811 175.800 0.031 0.000 1.095 107 F CA 1.428 59.387 58.000 -0.067 0.000 1.276 107 F CB -0.148 38.844 39.000 -0.014 0.000 1.023 107 F HN 0.134 nan 8.300 nan 0.000 0.480 108 I N 0.364 120.976 120.570 0.071 0.000 2.676 108 I HA -0.150 4.021 4.170 0.001 0.000 0.259 108 I C 2.368 178.471 176.117 -0.024 0.000 1.194 108 I CA 1.583 62.884 61.300 0.002 0.000 1.473 108 I CB -0.815 37.223 38.000 0.063 0.000 1.096 108 I HN 0.239 nan 8.210 nan 0.000 0.443 109 S N -0.910 114.783 115.700 -0.011 0.000 2.442 109 S HA -0.158 4.312 4.470 0.001 0.000 0.236 109 S C 0.975 175.512 174.600 -0.104 0.000 1.007 109 S CA 0.215 58.384 58.200 -0.051 0.000 0.965 109 S CB -0.984 62.181 63.200 -0.057 0.000 0.773 109 S HN 0.425 nan 8.310 nan 0.000 0.504 110 Y N 1.588 121.788 120.300 -0.167 0.000 2.426 110 Y HA 0.462 5.013 4.550 0.001 0.000 0.344 110 Y C 1.963 177.780 175.900 -0.137 0.000 1.256 110 Y CA 0.532 58.529 58.100 -0.172 0.000 1.451 110 Y CB 0.330 38.621 38.460 -0.280 0.000 1.342 110 Y HN 0.112 nan 8.280 nan 0.000 0.600 111 G N -0.166 108.684 108.800 0.083 0.000 2.439 111 G HA2 0.039 4.000 3.960 0.001 0.000 0.212 111 G HA3 0.039 4.000 3.960 0.001 0.000 0.212 111 G C 0.829 175.746 174.900 0.028 0.000 1.199 111 G CA 1.076 46.196 45.100 0.033 0.000 0.807 111 G HN 0.656 nan 8.290 nan 0.000 0.537 112 S N -1.172 114.554 115.700 0.044 0.000 4.569 112 S HA 0.252 4.723 4.470 0.001 0.000 0.161 112 S C 0.078 174.666 174.600 -0.019 0.000 1.104 112 S CA -0.347 57.862 58.200 0.016 0.000 1.153 112 S CB 0.444 63.670 63.200 0.043 0.000 2.018 112 S HN 0.204 nan 8.310 nan 0.000 0.800 113 E N 1.494 121.711 120.200 0.028 0.000 2.467 113 E HA 0.268 4.619 4.350 0.001 0.000 0.264 113 E C -0.735 175.802 176.600 -0.104 0.000 1.020 113 E CA 0.540 56.925 56.400 -0.026 0.000 0.945 113 E CB 0.539 30.291 29.700 0.086 0.000 0.942 113 E HN 0.530 nan 8.360 nan 0.000 0.449 114 I N 2.462 122.826 120.570 -0.343 0.000 2.476 114 I HA 0.207 4.378 4.170 0.001 0.000 0.281 114 I C -1.205 174.668 176.117 -0.406 0.000 1.040 114 I CA -0.795 60.156 61.300 -0.582 0.000 1.094 114 I CB 0.656 37.816 38.000 -1.399 0.000 1.219 114 I HN 0.458 nan 8.210 nan 0.000 0.450 115 H N 6.610 125.527 119.070 -0.255 0.000 2.525 115 H HA 0.582 5.138 4.556 0.001 0.000 0.339 115 H C -0.775 174.460 175.328 -0.154 0.000 1.109 115 H CA 0.078 56.016 56.048 -0.182 0.000 1.352 115 H CB 1.430 31.138 29.762 -0.090 0.000 1.461 115 H HN 0.513 nan 8.280 nan 0.000 0.533 116 L N 3.022 124.201 121.223 -0.073 0.000 2.349 116 L HA 0.447 4.787 4.340 0.001 0.000 0.278 116 L C -0.603 176.324 176.870 0.095 0.000 0.996 116 L CA -1.189 53.598 54.840 -0.088 0.000 0.825 116 L CB 1.471 43.337 42.059 -0.321 0.000 1.243 116 L HN 0.375 nan 8.230 nan 0.000 0.412 117 V N -0.667 119.363 119.914 0.194 0.000 2.435 117 V HA 0.560 4.680 4.120 0.001 0.000 0.290 117 V C -0.024 176.259 176.094 0.315 0.000 1.030 117 V CA -0.315 62.104 62.300 0.199 0.000 0.881 117 V CB 1.896 33.818 31.823 0.166 0.000 0.983 117 V HN 0.820 nan 8.190 nan 0.000 0.445 118 E N 1.903 122.248 120.200 0.242 0.000 2.601 118 E HA 0.238 4.588 4.350 0.001 0.000 0.219 118 E C 0.581 177.297 176.600 0.194 0.000 0.964 118 E CA 0.145 56.712 56.400 0.280 0.000 1.050 118 E CB 0.518 30.415 29.700 0.328 0.000 1.068 118 E HN 0.945 nan 8.360 nan 0.000 0.496 119 T N 0.735 115.364 114.554 0.124 0.000 2.898 119 T HA 0.011 4.361 4.350 0.001 0.000 0.301 119 T C 0.452 175.204 174.700 0.086 0.000 1.049 119 T CA 0.048 62.195 62.100 0.078 0.000 1.095 119 T CB 0.905 69.793 68.868 0.033 0.000 0.976 119 T HN 0.003 nan 8.240 nan 0.000 0.539 120 D N 1.630 122.066 120.400 0.059 0.000 2.158 120 D HA -0.088 4.553 4.640 0.001 0.000 0.197 120 D C 2.070 178.381 176.300 0.017 0.000 0.995 120 D CA 2.480 56.503 54.000 0.040 0.000 0.846 120 D CB -0.338 40.479 40.800 0.028 0.000 0.941 120 D HN 0.775 nan 8.370 nan 0.000 0.456 121 K N -0.158 120.252 120.400 0.017 0.000 5.191 121 K HA -0.477 3.844 4.320 0.001 0.000 0.418 121 K C 1.480 178.075 176.600 -0.008 0.000 0.479 121 K CA 3.715 60.006 56.287 0.006 0.000 1.786 121 K CB -2.234 30.274 32.500 0.013 0.000 1.038 121 K HN 0.573 nan 8.250 nan 0.000 0.609 122 R N -1.778 118.712 120.500 -0.017 0.000 4.022 122 R HA -0.268 4.072 4.340 0.001 0.000 0.428 122 R C 0.693 176.975 176.300 -0.030 0.000 1.051 122 R CA 2.562 58.647 56.100 -0.024 0.000 1.502 122 R CB -2.281 28.010 30.300 -0.015 0.000 2.112 122 R HN 1.389 nan 8.270 nan 0.000 0.547 123 Q N 1.389 121.172 119.800 -0.027 0.000 2.584 123 Q HA 0.190 4.531 4.340 0.001 0.000 0.218 123 Q C 0.974 176.946 176.000 -0.047 0.000 1.079 123 Q CA 0.427 56.214 55.803 -0.028 0.000 1.008 123 Q CB 0.626 29.355 28.738 -0.017 0.000 1.267 123 Q HN 0.493 nan 8.270 nan 0.000 0.586 124 R N 0.485 120.960 120.500 -0.040 0.000 2.313 124 R HA 0.274 4.615 4.340 0.001 0.000 0.199 124 R C -0.279 175.981 176.300 -0.067 0.000 0.958 124 R CA 0.792 56.858 56.100 -0.056 0.000 1.047 124 R CB -1.155 29.125 30.300 -0.034 0.000 0.955 124 R HN 0.587 nan 8.270 nan 0.000 0.481 125 K N 0.275 120.649 120.400 -0.043 0.000 7.487 125 K HA -0.081 4.240 4.320 0.001 0.000 0.616 125 K C -2.324 174.322 176.600 0.078 0.000 2.591 125 K CA 0.288 56.577 56.287 0.003 0.000 1.991 125 K CB -2.611 29.814 32.500 -0.126 0.000 2.106 125 K HN 0.413 nan 8.250 nan 0.000 0.261 126 P HA 0.285 nan 4.420 nan 0.000 0.275 126 P C 0.676 178.122 177.300 0.244 0.000 1.266 126 P CA 0.009 63.209 63.100 0.168 0.000 0.793 126 P CB 0.453 32.265 31.700 0.185 0.000 1.074 127 R N -0.388 120.259 120.500 0.246 0.000 2.293 127 R HA -0.084 4.257 4.340 0.001 0.000 0.219 127 R C 1.723 178.322 176.300 0.498 0.000 1.091 127 R CA 1.662 57.942 56.100 0.300 0.000 1.004 127 R CB -1.248 29.186 30.300 0.224 0.000 0.865 127 R HN 0.433 nan 8.270 nan 0.000 0.469 128 S N 0.554 116.579 115.700 0.541 0.000 2.382 128 S HA -0.199 4.271 4.470 0.001 0.000 0.228 128 S C 1.771 176.758 174.600 0.646 0.000 1.027 128 S CA 0.774 59.362 58.200 0.648 0.000 0.991 128 S CB -0.662 62.748 63.200 0.351 0.000 0.823 128 S HN 0.418 nan 8.310 nan 0.000 0.469 129 F N 3.396 123.576 119.950 0.383 0.000 2.192 129 F HA 0.043 4.570 4.527 0.001 0.000 0.301 129 F C 2.246 178.198 175.800 0.253 0.000 1.079 129 F CA 1.069 59.294 58.000 0.375 0.000 1.303 129 F CB -0.881 38.253 39.000 0.224 0.000 1.024 129 F HN 0.353 nan 8.300 nan 0.000 0.494 130 G N -2.132 106.854 108.800 0.310 0.000 2.740 130 G HA2 -0.231 3.730 3.960 0.001 0.000 0.208 130 G HA3 -0.231 3.730 3.960 0.001 0.000 0.208 130 G C 0.436 175.093 174.900 -0.404 0.000 1.148 130 G CA 0.510 45.570 45.100 -0.066 0.000 0.795 130 G HN 0.554 nan 8.290 nan 0.000 0.526 131 Y N -1.213 119.147 120.300 0.100 0.000 2.563 131 Y HA 0.346 4.897 4.550 0.001 0.000 0.250 131 Y C 1.353 177.062 175.900 -0.318 0.000 1.126 131 Y CA -1.042 56.998 58.100 -0.100 0.000 1.231 131 Y CB 0.529 38.842 38.460 -0.246 0.000 1.288 131 Y HN -0.086 nan 8.280 nan 0.000 0.537 132 R N 2.081 122.357 120.500 -0.374 0.000 2.486 132 R HA -0.076 4.264 4.340 0.001 0.000 0.303 132 R C 0.067 176.105 176.300 -0.436 0.000 0.958 132 R CA 0.565 56.188 56.100 -0.795 0.000 1.077 132 R CB 0.030 29.827 30.300 -0.838 0.000 0.921 132 R HN 0.236 nan 8.270 nan 0.000 0.406 133 E N 1.267 121.201 120.200 -0.442 0.000 2.269 133 E HA -0.243 4.108 4.350 0.001 0.000 0.223 133 E C -0.193 176.196 176.600 -0.353 0.000 1.244 133 E CA 1.050 57.272 56.400 -0.296 0.000 0.713 133 E CB -0.899 28.843 29.700 0.071 0.000 1.178 133 E HN 0.710 nan 8.360 nan 0.000 0.370 134 A N -0.571 121.909 122.820 -0.566 0.000 2.426 134 A HA 0.067 4.388 4.320 0.001 0.000 0.247 134 A C 1.082 178.242 177.584 -0.706 0.000 1.389 134 A CA 0.095 51.765 52.037 -0.610 0.000 1.129 134 A CB -0.806 17.963 19.000 -0.386 0.000 0.928 134 A HN 0.552 nan 8.150 nan 0.000 0.557 135 W N -0.474 120.670 121.300 -0.261 0.000 2.424 135 W HA -0.206 4.455 4.660 0.001 0.000 0.264 135 W C 2.124 178.611 176.519 -0.055 0.000 1.229 135 W CA 1.353 58.629 57.345 -0.115 0.000 1.208 135 W CB -0.433 29.001 29.460 -0.042 0.000 1.127 135 W HN 0.899 nan 8.180 nan 0.000 0.588 136 H N -1.521 117.668 119.070 0.198 0.000 2.389 136 H HA -0.099 4.457 4.556 0.001 0.000 0.299 136 H C 1.905 177.283 175.328 0.085 0.000 1.081 136 H CA 1.637 57.769 56.048 0.141 0.000 1.345 136 H CB -1.127 28.694 29.762 0.098 0.000 1.393 136 H HN 0.154 nan 8.280 nan 0.000 0.520 137 L N -0.152 120.931 121.223 -0.234 0.000 2.083 137 L HA -0.114 4.227 4.340 0.001 0.000 0.209 137 L C 2.483 179.298 176.870 -0.091 0.000 1.083 137 L CA 1.378 56.206 54.840 -0.019 0.000 0.752 137 L CB -0.314 41.745 42.059 0.000 0.000 0.899 137 L HN 0.406 nan 8.230 nan 0.000 0.433 138 I N -1.093 119.188 120.570 -0.481 0.000 2.406 138 I HA -0.219 3.952 4.170 0.001 0.000 0.249 138 I C 2.156 178.099 176.117 -0.290 0.000 1.122 138 I CA 1.234 62.090 61.300 -0.739 0.000 1.431 138 I CB -0.066 37.339 38.000 -0.992 0.000 1.087 138 I HN 0.055 nan 8.210 nan 0.000 0.424 139 L N 0.700 121.869 121.223 -0.090 0.000 2.046 139 L HA -0.175 4.166 4.340 0.001 0.000 0.208 139 L C 2.463 179.361 176.870 0.045 0.000 1.077 139 L CA 1.906 56.760 54.840 0.023 0.000 0.747 139 L CB -0.920 41.280 42.059 0.236 0.000 0.896 139 L HN 0.381 nan 8.230 nan 0.000 0.432 140 Q N -0.982 118.875 119.800 0.094 0.000 2.119 140 Q HA -0.187 4.154 4.340 0.001 0.000 0.201 140 Q C 2.127 178.188 176.000 0.102 0.000 0.972 140 Q CA 1.148 57.018 55.803 0.111 0.000 0.847 140 Q CB -0.143 28.688 28.738 0.155 0.000 0.903 140 Q HN 0.252 nan 8.270 nan 0.000 0.433 141 K N 0.214 120.697 120.400 0.138 0.000 2.211 141 K HA -0.085 4.236 4.320 0.001 0.000 0.203 141 K C 1.882 178.527 176.600 0.076 0.000 1.050 141 K CA 1.068 57.448 56.287 0.155 0.000 0.945 141 K CB -0.340 32.363 32.500 0.338 0.000 0.732 141 K HN 0.321 nan 8.250 nan 0.000 0.451 142 G N 0.537 109.351 108.800 0.024 0.000 2.433 142 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 142 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 142 G C 1.581 176.481 174.900 0.000 0.000 1.186 142 G CA 1.008 46.093 45.100 -0.025 0.000 0.779 142 G HN 0.382 nan 8.290 nan 0.000 0.543 143 A N 0.822 123.653 122.820 0.019 0.000 2.066 143 A HA 0.440 4.760 4.320 0.001 0.000 0.218 143 A C 2.688 180.288 177.584 0.027 0.000 1.157 143 A CA 1.756 53.808 52.037 0.025 0.000 0.670 143 A CB -0.473 18.548 19.000 0.035 0.000 0.804 143 A HN 0.710 nan 8.150 nan 0.000 0.453 144 A N -0.999 121.841 122.820 0.034 0.000 1.969 144 A HA -0.140 4.180 4.320 0.001 0.000 0.218 144 A C 2.031 179.627 177.584 0.020 0.000 1.169 144 A CA 1.801 53.858 52.037 0.032 0.000 0.635 144 A CB -0.275 18.752 19.000 0.045 0.000 0.810 144 A HN 0.515 nan 8.150 nan 0.000 0.445 145 Q N -1.300 118.508 119.800 0.015 0.000 2.402 145 Q HA 0.082 4.422 4.340 0.001 0.000 0.206 145 Q C 1.865 177.867 176.000 0.004 0.000 0.919 145 Q CA 0.858 56.664 55.803 0.005 0.000 0.923 145 Q CB 0.182 28.919 28.738 -0.001 0.000 1.048 145 Q HN 0.528 nan 8.270 nan 0.000 0.515 146 K N 1.654 122.057 120.400 0.006 0.000 2.032 146 K HA -0.150 4.171 4.320 0.001 0.000 0.209 146 K C 0.527 177.131 176.600 0.007 0.000 1.048 146 K CA 1.221 57.512 56.287 0.006 0.000 0.927 146 K CB -0.225 32.281 32.500 0.009 0.000 0.712 146 K HN 0.208 nan 8.250 nan 0.000 0.441 147 E N 1.018 121.224 120.200 0.009 0.000 2.408 147 E HA -0.018 4.333 4.350 0.001 0.000 0.259 147 E C 0.176 176.779 176.600 0.006 0.000 1.110 147 E CA 0.178 56.583 56.400 0.008 0.000 0.929 147 E CB -0.314 29.392 29.700 0.010 0.000 0.971 147 E HN 0.270 nan 8.360 nan 0.000 0.438 148 T N 0.000 114.557 114.554 0.005 0.000 3.816 148 T HA 0.000 4.351 4.350 0.001 0.000 0.228 148 T CA 0.000 62.102 62.100 0.004 0.000 1.349 148 T CB 0.000 68.870 68.868 0.004 0.000 0.612 148 T HN 0.000 nan 8.240 nan 0.000 0.658