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 2z77_1_D DATA FIRST_RESID 6 DATA SEQUENCE QSPALIASQS SWRCVQAHDR EGWLALMADD VVIEDPIGKS VTNPDGSGIK DATA SEQUENCE GKEAVGAFFD THIAANRLTV TCEETFPSSS PDEIAHILVL HSEFDGGFTS DATA SEQUENCE EVRGVFTYRV NKAGLITNMR GYWNLDMMTF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 6 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 6 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 7 S N 0.183 115.876 115.700 -0.012 0.000 2.579 7 S HA 0.221 4.661 4.470 -0.050 0.000 0.275 7 S C -1.955 172.631 174.600 -0.023 0.000 1.345 7 S CA -0.695 57.498 58.200 -0.011 0.000 1.031 7 S CB 0.708 63.907 63.200 -0.002 0.000 0.892 7 S HN 0.362 nan 8.310 nan 0.000 0.529 8 P HA -0.121 nan 4.420 nan 0.000 0.216 8 P C 1.663 178.942 177.300 -0.035 0.000 1.153 8 P CA 2.089 65.173 63.100 -0.027 0.000 0.858 8 P CB -0.247 31.444 31.700 -0.015 0.000 0.789 9 A N -0.837 121.974 122.820 -0.015 0.000 1.883 9 A HA -0.201 4.089 4.320 -0.050 0.000 0.217 9 A C 2.175 179.725 177.584 -0.057 0.000 1.186 9 A CA 1.732 53.766 52.037 -0.005 0.000 0.624 9 A CB -1.662 17.359 19.000 0.035 0.000 0.822 9 A HN 0.185 nan 8.150 nan 0.000 0.444 10 L N -0.440 120.754 121.223 -0.049 0.000 2.109 10 L HA -0.014 4.296 4.340 -0.050 0.000 0.207 10 L C 2.205 178.966 176.870 -0.183 0.000 1.086 10 L CA 1.414 56.206 54.840 -0.079 0.000 0.760 10 L CB -0.361 41.690 42.059 -0.013 0.000 0.910 10 L HN 0.422 nan 8.230 nan 0.000 0.437 11 I N -0.254 120.236 120.570 -0.132 0.000 2.091 11 I HA -0.380 3.760 4.170 -0.050 0.000 0.239 11 I C 2.658 178.650 176.117 -0.209 0.000 1.061 11 I CA 1.555 62.770 61.300 -0.142 0.000 1.317 11 I CB -0.700 37.249 38.000 -0.085 0.000 1.031 11 I HN 0.374 nan 8.210 nan 0.000 0.401 12 A N 0.684 123.393 122.820 -0.186 0.000 1.896 12 A HA -0.333 3.957 4.320 -0.050 0.000 0.220 12 A C 2.479 179.831 177.584 -0.387 0.000 1.206 12 A CA 3.114 55.024 52.037 -0.211 0.000 0.647 12 A CB -1.224 17.703 19.000 -0.121 0.000 0.828 12 A HN 0.588 nan 8.150 nan 0.000 0.455 13 S N -0.951 114.382 115.700 -0.612 0.000 2.368 13 S HA -0.225 4.215 4.470 -0.050 0.000 0.224 13 S C 2.031 175.591 174.600 -1.733 0.000 1.029 13 S CA 1.407 58.869 58.200 -1.230 0.000 0.988 13 S CB -0.560 61.777 63.200 -1.437 0.000 0.838 13 S HN 0.674 nan 8.310 nan 0.000 0.462 14 Q N 0.864 119.829 119.800 -1.392 0.000 2.119 14 Q HA 0.008 4.318 4.340 -0.050 0.000 0.201 14 Q C 2.464 178.145 176.000 -0.531 0.000 0.972 14 Q CA 1.487 56.598 55.803 -1.152 0.000 0.847 14 Q CB -0.250 28.179 28.738 -0.514 0.000 0.903 14 Q HN 0.599 nan 8.270 nan 0.000 0.433 15 S N 0.546 116.026 115.700 -0.368 0.000 2.382 15 S HA -0.171 4.269 4.470 -0.050 0.000 0.228 15 S C 2.098 176.664 174.600 -0.057 0.000 1.027 15 S CA 1.343 59.452 58.200 -0.152 0.000 0.991 15 S CB -0.266 62.864 63.200 -0.117 0.000 0.823 15 S HN 0.549 nan 8.310 nan 0.000 0.469 16 S N 0.907 116.523 115.700 -0.141 0.000 2.368 16 S HA -0.126 4.314 4.470 -0.050 0.000 0.225 16 S C 1.666 176.476 174.600 0.350 0.000 1.030 16 S CA 1.030 59.339 58.200 0.182 0.000 0.999 16 S CB -0.698 62.608 63.200 0.176 0.000 0.844 16 S HN 0.685 nan 8.310 nan 0.000 0.459 17 W N 2.151 123.537 121.300 0.144 0.000 2.402 17 W HA 0.173 4.832 4.660 -0.002 0.000 0.286 17 W C 2.767 179.311 176.519 0.042 0.000 1.221 17 W CA 0.331 57.710 57.345 0.057 0.000 1.257 17 W CB -1.148 28.290 29.460 -0.037 0.000 1.120 17 W HN 0.428 nan 8.180 nan 0.000 0.551 18 R N 0.750 121.395 120.500 0.241 0.000 2.070 18 R HA -0.155 4.155 4.340 -0.050 0.000 0.232 18 R C 1.562 177.953 176.300 0.152 0.000 1.138 18 R CA 2.162 58.359 56.100 0.161 0.000 0.936 18 R CB -0.836 29.530 30.300 0.110 0.000 0.839 18 R HN 0.005 nan 8.270 nan 0.000 0.429 19 C N 1.305 120.729 119.300 0.206 0.000 2.479 19 C HA 0.076 4.506 4.460 -0.050 0.000 0.337 19 C C 1.580 176.652 174.990 0.136 0.000 1.429 19 C CA -0.203 58.958 59.018 0.238 0.000 1.532 19 C CB -1.553 26.428 27.740 0.403 0.000 1.563 19 C HN 0.385 nan 8.230 nan 0.000 0.604 20 V N -1.723 118.205 119.914 0.022 0.000 3.229 20 V HA 0.020 4.111 4.120 -0.050 0.000 0.239 20 V C 2.024 177.995 176.094 -0.205 0.000 1.390 20 V CA 0.485 62.665 62.300 -0.199 0.000 1.231 20 V CB -0.151 31.568 31.823 -0.173 0.000 1.025 20 V HN 0.238 nan 8.190 nan 0.000 0.461 21 Q N 1.100 120.879 119.800 -0.035 0.000 2.049 21 Q HA 0.103 4.413 4.340 -0.050 0.000 0.198 21 Q C 2.303 178.353 176.000 0.084 0.000 0.971 21 Q CA 2.042 57.853 55.803 0.013 0.000 0.833 21 Q CB -0.597 28.166 28.738 0.041 0.000 0.896 21 Q HN 0.609 nan 8.270 nan 0.000 0.434 22 A N -0.514 122.364 122.820 0.097 0.000 1.834 22 A HA -0.221 4.069 4.320 -0.050 0.000 0.216 22 A C 0.580 178.321 177.584 0.262 0.000 1.203 22 A CA 1.997 54.121 52.037 0.145 0.000 0.621 22 A CB -0.322 18.753 19.000 0.125 0.000 0.841 22 A HN 0.641 nan 8.150 nan 0.000 0.446 23 H N -2.532 116.603 119.070 0.109 0.000 3.634 23 H HA -0.120 4.407 4.556 -0.048 0.000 0.158 23 H C -0.548 174.914 175.328 0.223 0.000 0.795 23 H CA 0.555 56.703 56.048 0.167 0.000 1.220 23 H CB -1.493 28.329 29.762 0.100 0.000 0.869 23 H HN 0.593 nan 8.280 nan 0.000 0.484 24 D N 2.183 122.723 120.400 0.233 0.000 2.449 24 D HA -0.048 4.562 4.640 -0.050 0.000 0.278 24 D C 1.520 177.877 176.300 0.095 0.000 1.417 24 D CA 0.475 54.565 54.000 0.149 0.000 1.192 24 D CB -0.099 40.782 40.800 0.135 0.000 1.129 24 D HN 0.458 nan 8.370 nan 0.000 0.539 25 R N 2.484 122.932 120.500 -0.087 0.000 2.092 25 R HA -0.124 4.186 4.340 -0.050 0.000 0.231 25 R C 1.179 177.325 176.300 -0.256 0.000 1.119 25 R CA 0.855 56.585 56.100 -0.617 0.000 0.970 25 R CB 0.276 30.092 30.300 -0.807 0.000 0.864 25 R HN 0.282 nan 8.270 nan 0.000 0.440 26 E N -0.455 119.690 120.200 -0.092 0.000 2.107 26 E HA -0.053 4.267 4.350 -0.050 0.000 0.191 26 E C 1.775 178.388 176.600 0.022 0.000 0.982 26 E CA 1.278 57.660 56.400 -0.030 0.000 0.809 26 E CB -0.258 29.432 29.700 -0.017 0.000 0.756 26 E HN 0.551 nan 8.360 nan 0.000 0.459 27 G N -0.701 108.133 108.800 0.057 0.000 2.650 27 G HA2 -0.182 3.748 3.960 -0.050 0.000 0.214 27 G HA3 -0.182 3.748 3.960 -0.050 0.000 0.214 27 G C 1.266 176.247 174.900 0.134 0.000 1.136 27 G CA 0.047 45.192 45.100 0.075 0.000 0.789 27 G HN 0.247 nan 8.290 nan 0.000 0.536 28 W N 0.609 121.898 121.300 -0.019 0.000 2.525 28 W HA 0.264 4.904 4.660 -0.034 0.000 0.288 28 W C 2.058 178.589 176.519 0.020 0.000 1.200 28 W CA 0.444 57.810 57.345 0.035 0.000 1.349 28 W CB -0.023 29.509 29.460 0.120 0.000 1.102 28 W HN 0.036 nan 8.180 nan 0.000 0.558 29 L N 0.702 121.979 121.223 0.090 0.000 2.291 29 L HA -0.075 4.235 4.340 -0.050 0.000 0.214 29 L C 2.448 179.260 176.870 -0.097 0.000 1.120 29 L CA 1.008 55.818 54.840 -0.051 0.000 0.799 29 L CB -1.205 40.868 42.059 0.023 0.000 0.925 29 L HN 0.048 nan 8.230 nan 0.000 0.446 30 A N 0.241 123.026 122.820 -0.060 0.000 2.121 30 A HA -0.089 4.201 4.320 -0.050 0.000 0.218 30 A C 2.100 179.630 177.584 -0.090 0.000 1.154 30 A CA 1.080 53.083 52.037 -0.057 0.000 0.679 30 A CB -0.413 18.571 19.000 -0.026 0.000 0.795 30 A HN 0.432 nan 8.150 nan 0.000 0.458 31 L N -0.686 120.447 121.223 -0.151 0.000 2.446 31 L HA 0.110 4.420 4.340 -0.050 0.000 0.219 31 L C 0.372 177.138 176.870 -0.174 0.000 1.116 31 L CA -0.160 54.579 54.840 -0.167 0.000 0.844 31 L CB -0.334 41.588 42.059 -0.229 0.000 0.970 31 L HN 0.266 nan 8.230 nan 0.000 0.457 32 M N 0.606 120.087 119.600 -0.199 0.000 2.277 32 M HA 0.419 4.869 4.480 -0.050 0.000 0.350 32 M C 0.314 176.553 176.300 -0.103 0.000 1.180 32 M CA -0.576 54.619 55.300 -0.175 0.000 1.103 32 M CB 0.912 33.378 32.600 -0.224 0.000 1.577 32 M HN -0.041 nan 8.290 nan 0.000 0.459 33 A N 1.974 124.747 122.820 -0.079 0.000 2.313 33 A HA 0.254 4.544 4.320 -0.050 0.000 0.261 33 A C 0.824 178.381 177.584 -0.046 0.000 1.090 33 A CA -0.412 51.593 52.037 -0.052 0.000 0.807 33 A CB 0.248 19.224 19.000 -0.039 0.000 1.055 33 A HN 0.862 nan 8.150 nan 0.000 0.492 34 D N 0.355 120.736 120.400 -0.032 0.000 2.149 34 D HA -0.148 4.463 4.640 -0.050 0.000 0.198 34 D C 0.711 176.998 176.300 -0.021 0.000 0.990 34 D CA 1.884 55.870 54.000 -0.023 0.000 0.839 34 D CB -0.074 40.717 40.800 -0.016 0.000 0.948 34 D HN 0.739 nan 8.370 nan 0.000 0.460 35 D N 0.431 120.817 120.400 -0.023 0.000 2.336 35 D HA -0.030 4.580 4.640 -0.050 0.000 0.228 35 D C 0.654 176.936 176.300 -0.030 0.000 1.120 35 D CA -0.353 53.633 54.000 -0.022 0.000 0.839 35 D CB -0.483 40.307 40.800 -0.018 0.000 0.932 35 D HN -0.092 nan 8.370 nan 0.000 0.509 36 V N 0.742 120.632 119.914 -0.040 0.000 2.752 36 V HA -0.007 4.083 4.120 -0.050 0.000 0.306 36 V C -0.292 175.771 176.094 -0.053 0.000 1.099 36 V CA 0.294 62.560 62.300 -0.056 0.000 1.240 36 V CB 0.835 32.607 31.823 -0.084 0.000 0.887 36 V HN 0.110 nan 8.190 nan 0.000 0.499 37 V N 8.465 128.342 119.914 -0.060 0.000 2.443 37 V HA 0.457 4.548 4.120 -0.050 0.000 0.293 37 V C -0.040 175.998 176.094 -0.094 0.000 1.021 37 V CA -0.447 61.812 62.300 -0.069 0.000 0.848 37 V CB 1.585 33.372 31.823 -0.060 0.000 0.998 37 V HN 0.703 nan 8.190 nan 0.000 0.424 38 I N 4.139 124.634 120.570 -0.126 0.000 2.312 38 I HA 0.409 4.550 4.170 -0.050 0.000 0.290 38 I C 0.115 176.116 176.117 -0.193 0.000 1.008 38 I CA -0.193 61.005 61.300 -0.169 0.000 1.226 38 I CB 1.437 39.291 38.000 -0.243 0.000 1.371 38 I HN 0.653 nan 8.210 nan 0.000 0.468 39 E N 4.948 125.049 120.200 -0.164 0.000 2.376 39 E HA 0.186 4.506 4.350 -0.050 0.000 0.236 39 E C -1.187 175.301 176.600 -0.186 0.000 0.962 39 E CA -0.306 55.983 56.400 -0.186 0.000 0.768 39 E CB 0.916 30.489 29.700 -0.211 0.000 1.236 39 E HN 0.376 nan 8.360 nan 0.000 0.431 40 D N 3.925 124.256 120.400 -0.115 0.000 2.375 40 D HA 0.201 4.812 4.640 -0.050 0.000 0.259 40 D C -2.522 173.786 176.300 0.013 0.000 1.235 40 D CA -2.236 51.793 54.000 0.048 0.000 0.924 40 D CB 1.135 42.133 40.800 0.331 0.000 1.143 40 D HN 0.107 nan 8.370 nan 0.000 0.529 41 P HA 0.292 nan 4.420 nan 0.000 0.289 41 P C 0.292 177.292 177.300 -0.501 0.000 1.299 41 P CA -0.602 62.033 63.100 -0.775 0.000 0.766 41 P CB 1.177 32.020 31.700 -1.429 0.000 1.226 42 I N -0.277 119.964 120.570 -0.549 0.000 2.533 42 I HA 0.381 4.521 4.170 -0.050 0.000 0.284 42 I C 1.182 177.086 176.117 -0.356 0.000 1.109 42 I CA 1.037 62.073 61.300 -0.439 0.000 1.412 42 I CB -0.806 36.862 38.000 -0.553 0.000 1.396 42 I HN 0.672 nan 8.210 nan 0.000 0.543 43 G N 5.346 113.994 108.800 -0.254 0.000 2.663 43 G HA2 -0.154 3.776 3.960 -0.050 0.000 0.686 43 G HA3 -0.154 3.776 3.960 -0.050 0.000 0.686 43 G C -0.622 174.173 174.900 -0.174 0.000 1.288 43 G CA -0.980 44.004 45.100 -0.194 0.000 0.836 43 G HN 0.589 nan 8.290 nan 0.000 0.584 44 K N 0.878 121.204 120.400 -0.123 0.000 2.436 44 K HA 0.454 4.744 4.320 -0.050 0.000 0.282 44 K C 0.626 177.166 176.600 -0.100 0.000 1.044 44 K CA 1.059 57.292 56.287 -0.091 0.000 1.028 44 K CB 0.334 32.796 32.500 -0.063 0.000 0.919 44 K HN 1.142 nan 8.250 nan 0.000 0.474 45 S N -0.102 115.549 115.700 -0.082 0.000 2.683 45 S HA 0.124 4.564 4.470 -0.050 0.000 0.269 45 S C 0.734 175.323 174.600 -0.018 0.000 1.165 45 S CA -1.005 57.156 58.200 -0.065 0.000 0.840 45 S CB 0.708 63.825 63.200 -0.138 0.000 1.169 45 S HN 0.130 nan 8.310 nan 0.000 0.490 46 V N 1.612 121.533 119.914 0.012 0.000 2.469 46 V HA -0.146 3.944 4.120 -0.050 0.000 0.251 46 V C 2.662 178.757 176.094 0.002 0.000 1.064 46 V CA 2.540 64.856 62.300 0.027 0.000 1.066 46 V CB -1.362 30.491 31.823 0.050 0.000 0.667 46 V HN 1.087 nan 8.190 nan 0.000 0.461 47 T N -3.336 111.202 114.554 -0.027 0.000 3.060 47 T HA 0.103 4.423 4.350 -0.050 0.000 0.249 47 T C 0.832 175.642 174.700 0.184 0.000 1.079 47 T CA 0.275 62.371 62.100 -0.008 0.000 1.013 47 T CB -0.117 68.765 68.868 0.023 0.000 0.975 47 T HN 0.321 nan 8.240 nan 0.000 0.518 48 N N 2.056 120.785 118.700 0.049 0.000 2.791 48 N HA 0.329 5.040 4.740 -0.050 0.000 0.265 48 N C -2.190 173.320 175.510 -0.000 0.000 1.580 48 N CA -2.403 50.653 53.050 0.010 0.000 0.809 48 N CB 1.586 40.024 38.487 -0.083 0.000 1.178 48 N HN 0.004 nan 8.380 nan 0.000 0.499 49 P HA -0.130 nan 4.420 nan 0.000 0.215 49 P C 0.429 177.729 177.300 0.000 0.000 1.153 49 P CA 1.435 64.549 63.100 0.023 0.000 0.853 49 P CB 0.234 31.963 31.700 0.049 0.000 0.788 50 D N -1.976 118.424 120.400 -0.001 0.000 2.340 50 D HA 0.122 4.733 4.640 -0.050 0.000 0.220 50 D C 1.368 177.648 176.300 -0.033 0.000 1.039 50 D CA 0.586 54.578 54.000 -0.014 0.000 0.866 50 D CB -1.088 39.708 40.800 -0.006 0.000 0.913 50 D HN 0.256 nan 8.370 nan 0.000 0.523 51 G N 0.112 108.883 108.800 -0.048 0.000 2.160 51 G HA2 -0.316 3.614 3.960 -0.050 0.000 0.251 51 G HA3 -0.316 3.614 3.960 -0.050 0.000 0.251 51 G C 0.852 175.703 174.900 -0.080 0.000 1.008 51 G CA 0.815 45.869 45.100 -0.077 0.000 0.724 51 G HN 0.848 nan 8.290 nan 0.000 0.514 52 S N -1.280 114.381 115.700 -0.065 0.000 2.733 52 S HA 0.594 5.035 4.470 -0.050 0.000 0.247 52 S C 1.275 175.835 174.600 -0.068 0.000 1.043 52 S CA 0.928 59.090 58.200 -0.064 0.000 1.066 52 S CB 1.138 64.312 63.200 -0.043 0.000 1.045 52 S HN 2.463 nan 8.310 nan 0.000 0.586 53 G N 1.505 110.261 108.800 -0.072 0.000 2.612 53 G HA2 0.034 3.964 3.960 -0.050 0.000 0.686 53 G HA3 0.034 3.964 3.960 -0.050 0.000 0.686 53 G C -1.043 173.824 174.900 -0.056 0.000 1.274 53 G CA -0.613 44.437 45.100 -0.083 0.000 0.849 53 G HN 0.376 nan 8.290 nan 0.000 0.595 54 I N 0.862 121.383 120.570 -0.082 0.000 2.321 54 I HA 0.451 4.591 4.170 -0.050 0.000 0.291 54 I C 0.568 176.660 176.117 -0.042 0.000 0.998 54 I CA -0.254 61.017 61.300 -0.048 0.000 1.227 54 I CB 1.157 39.089 38.000 -0.113 0.000 1.368 54 I HN 0.483 nan 8.210 nan 0.000 0.466 55 K N 3.424 123.821 120.400 -0.005 0.000 2.318 55 K HA 0.706 4.996 4.320 -0.050 0.000 0.249 55 K C 0.024 176.629 176.600 0.008 0.000 0.942 55 K CA -0.573 55.709 56.287 -0.008 0.000 0.808 55 K CB 2.274 34.768 32.500 -0.009 0.000 1.189 55 K HN 0.837 nan 8.250 nan 0.000 0.428 56 G N 1.697 110.495 108.800 -0.002 0.000 2.825 56 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.684 56 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.684 56 G C 0.146 175.056 174.900 0.018 0.000 1.528 56 G CA -0.381 44.722 45.100 0.005 0.000 0.963 56 G HN 0.715 nan 8.290 nan 0.000 0.577 57 K N 0.742 121.150 120.400 0.013 0.000 2.283 57 K HA -0.075 4.215 4.320 -0.050 0.000 0.202 57 K C 2.417 179.055 176.600 0.062 0.000 1.048 57 K CA 1.813 58.116 56.287 0.026 0.000 0.948 57 K CB -0.040 32.463 32.500 0.005 0.000 0.742 57 K HN 0.822 nan 8.250 nan 0.000 0.458 58 E N 1.555 121.789 120.200 0.057 0.000 2.007 58 E HA -0.251 4.069 4.350 -0.050 0.000 0.203 58 E C 2.108 178.774 176.600 0.110 0.000 1.020 58 E CA 1.441 57.884 56.400 0.072 0.000 0.845 58 E CB -0.486 29.247 29.700 0.055 0.000 0.779 58 E HN 0.175 nan 8.360 nan 0.000 0.466 59 A N 1.167 124.054 122.820 0.111 0.000 1.902 59 A HA -0.121 4.169 4.320 -0.050 0.000 0.217 59 A C 2.629 180.353 177.584 0.235 0.000 1.181 59 A CA 1.687 53.816 52.037 0.154 0.000 0.623 59 A CB -0.987 18.084 19.000 0.120 0.000 0.818 59 A HN 0.216 nan 8.150 nan 0.000 0.443 60 V N -0.091 119.942 119.914 0.199 0.000 2.392 60 V HA -0.231 3.859 4.120 -0.050 0.000 0.249 60 V C 2.730 179.117 176.094 0.488 0.000 1.059 60 V CA 2.066 64.539 62.300 0.289 0.000 1.051 60 V CB -1.290 30.616 31.823 0.138 0.000 0.658 60 V HN 0.643 nan 8.190 nan 0.000 0.455 61 G N -0.848 108.159 108.800 0.345 0.000 2.394 61 G HA2 -0.123 3.807 3.960 -0.050 0.000 0.215 61 G HA3 -0.123 3.807 3.960 -0.050 0.000 0.215 61 G C 1.778 176.879 174.900 0.334 0.000 1.165 61 G CA 0.880 46.181 45.100 0.335 0.000 0.784 61 G HN 0.597 nan 8.290 nan 0.000 0.535 62 A N 0.653 123.637 122.820 0.272 0.000 1.883 62 A HA -0.006 4.284 4.320 -0.050 0.000 0.217 62 A C 2.154 179.896 177.584 0.262 0.000 1.186 62 A CA 1.632 53.804 52.037 0.225 0.000 0.624 62 A CB -0.676 18.430 19.000 0.177 0.000 0.822 62 A HN 0.397 nan 8.150 nan 0.000 0.444 63 F N -0.417 119.665 119.950 0.220 0.000 2.063 63 F HA -0.264 4.233 4.527 -0.050 0.000 0.298 63 F C 1.976 177.906 175.800 0.218 0.000 1.109 63 F CA 2.291 60.447 58.000 0.261 0.000 1.212 63 F CB -0.523 38.668 39.000 0.318 0.000 0.973 63 F HN 0.325 nan 8.300 nan 0.000 0.480 64 F N 1.400 121.513 119.950 0.271 0.000 2.043 64 F HA -0.338 4.157 4.527 -0.053 0.000 0.297 64 F C 2.302 178.037 175.800 -0.108 0.000 1.118 64 F CA 2.208 60.195 58.000 -0.022 0.000 1.202 64 F CB -0.698 38.300 39.000 -0.003 0.000 0.965 64 F HN -0.003 nan 8.300 nan 0.000 0.482 65 D N -0.064 120.534 120.400 0.330 0.000 2.127 65 D HA -0.209 4.401 4.640 -0.050 0.000 0.190 65 D C 2.263 178.522 176.300 -0.069 0.000 1.000 65 D CA 2.493 56.603 54.000 0.184 0.000 0.839 65 D CB -1.086 39.797 40.800 0.139 0.000 0.955 65 D HN 0.345 nan 8.370 nan 0.000 0.446 66 T N -0.259 114.174 114.554 -0.202 0.000 2.674 66 T HA -0.137 4.183 4.350 -0.050 0.000 0.265 66 T C 1.512 175.894 174.700 -0.531 0.000 1.039 66 T CA 1.432 63.267 62.100 -0.441 0.000 1.150 66 T CB -0.466 67.950 68.868 -0.754 0.000 0.864 66 T HN 0.383 nan 8.240 nan 0.000 0.427 67 H N -1.039 117.790 119.070 -0.402 0.000 2.594 67 H HA 0.493 5.019 4.556 -0.051 0.000 0.279 67 H C 1.290 176.340 175.328 -0.464 0.000 1.042 67 H CA -0.093 55.671 56.048 -0.474 0.000 1.177 67 H CB 0.419 29.680 29.762 -0.835 0.000 1.524 67 H HN 0.265 nan 8.280 nan 0.000 0.537 68 I N -1.116 119.154 120.570 -0.500 0.000 3.878 68 I HA 0.164 4.304 4.170 -0.050 0.000 0.273 68 I C 2.056 177.747 176.117 -0.711 0.000 1.165 68 I CA 0.529 61.401 61.300 -0.713 0.000 1.360 68 I CB 0.210 37.493 38.000 -1.196 0.000 1.539 68 I HN 0.203 nan 8.210 nan 0.000 0.447 69 A N 1.041 123.435 122.820 -0.710 0.000 1.831 69 A HA 0.077 4.367 4.320 -0.050 0.000 0.213 69 A C 2.417 179.973 177.584 -0.046 0.000 1.223 69 A CA 1.536 53.422 52.037 -0.252 0.000 0.604 69 A CB -1.086 17.925 19.000 0.018 0.000 0.878 69 A HN 0.317 nan 8.150 nan 0.000 0.450 70 A N 1.411 124.188 122.820 -0.071 0.000 1.917 70 A HA -0.235 4.055 4.320 -0.050 0.000 0.219 70 A C 1.615 179.198 177.584 -0.001 0.000 1.182 70 A CA 1.790 53.815 52.037 -0.020 0.000 0.633 70 A CB -1.047 17.931 19.000 -0.036 0.000 0.819 70 A HN 0.858 nan 8.150 nan 0.000 0.448 71 N N -1.538 117.138 118.700 -0.040 0.000 2.295 71 N HA 0.124 4.834 4.740 -0.050 0.000 0.221 71 N C -0.334 175.047 175.510 -0.215 0.000 1.129 71 N CA -0.033 52.972 53.050 -0.075 0.000 0.836 71 N CB 0.044 38.552 38.487 0.034 0.000 1.040 71 N HN 0.375 nan 8.380 nan 0.000 0.494 72 R N 0.275 120.702 120.500 -0.121 0.000 3.301 72 R HA -0.173 4.137 4.340 -0.050 0.000 0.249 72 R C -0.534 175.675 176.300 -0.151 0.000 0.964 72 R CA 0.081 56.139 56.100 -0.070 0.000 0.653 72 R CB -1.672 28.612 30.300 -0.026 0.000 1.043 72 R HN 0.403 nan 8.270 nan 0.000 0.454 73 L N 1.021 122.103 121.223 -0.234 0.000 2.455 73 L HA 0.109 4.419 4.340 -0.050 0.000 0.272 73 L C 0.754 177.512 176.870 -0.188 0.000 1.174 73 L CA 0.947 55.644 54.840 -0.239 0.000 0.869 73 L CB 1.039 42.941 42.059 -0.262 0.000 1.130 73 L HN 0.258 nan 8.230 nan 0.000 0.474 74 T N 2.871 117.352 114.554 -0.123 0.000 2.797 74 T HA 0.663 4.983 4.350 -0.050 0.000 0.279 74 T C -0.582 174.038 174.700 -0.134 0.000 0.991 74 T CA -0.771 61.269 62.100 -0.099 0.000 0.979 74 T CB 1.358 70.195 68.868 -0.051 0.000 0.943 74 T HN 0.356 nan 8.240 nan 0.000 0.444 75 V N 3.919 123.739 119.914 -0.158 0.000 2.384 75 V HA 0.521 4.611 4.120 -0.050 0.000 0.287 75 V C 0.162 176.061 176.094 -0.325 0.000 1.020 75 V CA -0.552 61.595 62.300 -0.255 0.000 0.850 75 V CB 1.791 33.468 31.823 -0.243 0.000 0.987 75 V HN 1.142 nan 8.190 nan 0.000 0.436 76 T N 4.017 118.357 114.554 -0.355 0.000 2.786 76 T HA 0.199 4.519 4.350 -0.050 0.000 0.283 76 T C -0.313 174.100 174.700 -0.478 0.000 0.992 76 T CA -0.216 61.671 62.100 -0.355 0.000 0.954 76 T CB 1.008 69.744 68.868 -0.220 0.000 0.934 76 T HN 0.754 nan 8.240 nan 0.000 0.440 77 C N 4.677 123.595 119.300 -0.637 0.000 2.442 77 C HA 0.237 4.667 4.460 -0.050 0.000 0.362 77 C C 1.738 176.580 174.990 -0.246 0.000 1.242 77 C CA -0.173 58.485 59.018 -0.600 0.000 1.741 77 C CB -1.239 25.961 27.740 -0.900 0.000 2.378 77 C HN 0.991 nan 8.230 nan 0.000 0.549 78 E N 1.960 122.083 120.200 -0.128 0.000 2.086 78 E HA 0.023 4.343 4.350 -0.050 0.000 0.190 78 E C 0.411 177.009 176.600 -0.004 0.000 0.975 78 E CA 0.730 57.102 56.400 -0.047 0.000 0.813 78 E CB 0.367 30.065 29.700 -0.004 0.000 0.768 78 E HN 0.826 nan 8.360 nan 0.000 0.457 79 E N -0.504 119.731 120.200 0.057 0.000 2.380 79 E HA 0.197 4.517 4.350 -0.050 0.000 0.281 79 E C -1.685 174.993 176.600 0.130 0.000 0.999 79 E CA -0.269 56.153 56.400 0.036 0.000 0.800 79 E CB 2.121 31.841 29.700 0.034 0.000 1.228 79 E HN -0.157 nan 8.360 nan 0.000 0.436 80 T N 2.715 117.231 114.554 -0.064 0.000 2.861 80 T HA 0.567 4.887 4.350 -0.050 0.000 0.287 80 T C -1.253 173.257 174.700 -0.318 0.000 1.003 80 T CA -0.400 61.712 62.100 0.020 0.000 0.977 80 T CB 0.390 69.359 68.868 0.168 0.000 0.996 80 T HN 0.270 nan 8.240 nan 0.000 0.448 81 F N 3.801 123.711 119.950 -0.067 0.000 2.676 81 F HA 0.369 4.865 4.527 -0.053 0.000 0.371 81 F C -2.292 173.466 175.800 -0.069 0.000 1.141 81 F CA -2.083 55.891 58.000 -0.043 0.000 1.133 81 F CB 1.399 40.385 39.000 -0.024 0.000 1.376 81 F HN 0.306 nan 8.300 nan 0.000 0.491 82 P HA 0.236 nan 4.420 nan 0.000 0.272 82 P C -0.158 177.186 177.300 0.073 0.000 1.240 82 P CA -0.243 62.884 63.100 0.045 0.000 0.791 82 P CB 1.032 32.746 31.700 0.022 0.000 0.978 83 S N -1.097 114.635 115.700 0.052 0.000 2.667 83 S HA 0.355 4.795 4.470 -0.050 0.000 0.292 83 S C 0.635 175.256 174.600 0.035 0.000 1.108 83 S CA -0.403 57.826 58.200 0.048 0.000 0.992 83 S CB 0.190 63.416 63.200 0.043 0.000 1.269 83 S HN 0.220 nan 8.310 nan 0.000 0.528 84 S N 0.679 116.396 115.700 0.028 0.000 2.614 84 S HA 0.348 4.789 4.470 -0.050 0.000 0.230 84 S C 0.310 174.922 174.600 0.019 0.000 0.952 84 S CA -0.272 57.940 58.200 0.022 0.000 0.949 84 S CB -0.278 62.933 63.200 0.018 0.000 0.786 84 S HN 0.683 nan 8.310 nan 0.000 0.478 85 S N 2.379 118.093 115.700 0.022 0.000 2.473 85 S HA 0.458 4.898 4.470 -0.050 0.000 0.307 85 S C -2.272 172.341 174.600 0.021 0.000 1.094 85 S CA -1.722 56.491 58.200 0.021 0.000 1.070 85 S CB 1.487 64.701 63.200 0.023 0.000 1.019 85 S HN -0.004 nan 8.310 nan 0.000 0.480 86 P HA 0.187 nan 4.420 nan 0.000 0.245 86 P C -0.109 177.201 177.300 0.017 0.000 1.212 86 P CA 0.474 63.582 63.100 0.014 0.000 0.774 86 P CB 0.136 31.841 31.700 0.007 0.000 0.999 87 D N -0.406 120.008 120.400 0.023 0.000 2.379 87 D HA 0.103 4.713 4.640 -0.050 0.000 0.208 87 D C 0.354 176.684 176.300 0.050 0.000 1.065 87 D CA 0.454 54.471 54.000 0.029 0.000 0.848 87 D CB 0.675 41.488 40.800 0.022 0.000 0.949 87 D HN 0.327 nan 8.370 nan 0.000 0.509 88 E N 0.387 120.621 120.200 0.056 0.000 2.293 88 E HA 0.626 4.947 4.350 -0.050 0.000 0.270 88 E C -0.835 175.815 176.600 0.083 0.000 0.879 88 E CA -0.621 55.830 56.400 0.084 0.000 0.756 88 E CB 3.130 32.874 29.700 0.073 0.000 1.208 88 E HN -0.071 nan 8.360 nan 0.000 0.428 89 I N 0.941 121.584 120.570 0.121 0.000 2.918 89 I HA 0.637 4.777 4.170 -0.050 0.000 0.301 89 I C -1.763 174.428 176.117 0.123 0.000 1.312 89 I CA -0.575 60.766 61.300 0.068 0.000 1.007 89 I CB 1.826 39.830 38.000 0.006 0.000 1.281 89 I HN 0.702 nan 8.210 nan 0.000 0.440 90 A N 5.114 127.955 122.820 0.035 0.000 2.380 90 A HA 0.855 5.145 4.320 -0.050 0.000 0.315 90 A C -1.472 176.092 177.584 -0.033 0.000 1.101 90 A CA -0.374 51.739 52.037 0.127 0.000 0.771 90 A CB 1.195 20.260 19.000 0.108 0.000 1.287 90 A HN 0.793 nan 8.150 nan 0.000 0.436 91 H N 1.112 120.499 119.070 0.529 0.000 2.895 91 H HA 0.370 4.891 4.556 -0.058 0.000 0.373 91 H C -1.065 174.539 175.328 0.461 0.000 1.174 91 H CA -0.643 55.710 56.048 0.508 0.000 1.144 91 H CB 1.542 31.624 29.762 0.535 0.000 1.793 91 H HN 0.462 nan 8.280 nan 0.000 0.551 92 I N 3.768 124.635 120.570 0.495 0.000 2.325 92 I HA 0.211 4.352 4.170 -0.050 0.000 0.291 92 I C 0.207 176.452 176.117 0.213 0.000 1.019 92 I CA -0.130 61.381 61.300 0.353 0.000 1.302 92 I CB 0.507 38.672 38.000 0.276 0.000 1.401 92 I HN 0.228 nan 8.210 nan 0.000 0.485 93 L N 6.362 127.706 121.223 0.202 0.000 2.342 93 L HA 0.630 4.940 4.340 -0.050 0.000 0.271 93 L C -0.436 176.398 176.870 -0.060 0.000 1.008 93 L CA -1.061 53.733 54.840 -0.077 0.000 0.818 93 L CB 2.474 44.324 42.059 -0.348 0.000 1.296 93 L HN 0.179 nan 8.230 nan 0.000 0.427 94 V N 3.466 123.284 119.914 -0.159 0.000 2.398 94 V HA 0.403 4.493 4.120 -0.050 0.000 0.286 94 V C -0.443 175.533 176.094 -0.196 0.000 1.026 94 V CA -0.487 61.729 62.300 -0.141 0.000 0.868 94 V CB 1.850 33.603 31.823 -0.115 0.000 0.982 94 V HN 0.346 nan 8.190 nan 0.000 0.443 95 L N 4.757 125.859 121.223 -0.202 0.000 2.325 95 L HA 0.537 4.847 4.340 -0.050 0.000 0.281 95 L C -0.473 176.287 176.870 -0.183 0.000 1.004 95 L CA -0.359 54.345 54.840 -0.225 0.000 0.823 95 L CB 1.172 43.056 42.059 -0.291 0.000 1.236 95 L HN 0.740 nan 8.230 nan 0.000 0.415 96 H N 1.578 120.500 119.070 -0.247 0.000 2.489 96 H HA 0.778 5.304 4.556 -0.051 0.000 0.343 96 H C -1.025 174.135 175.328 -0.279 0.000 1.086 96 H CA -0.263 55.636 56.048 -0.248 0.000 1.198 96 H CB 1.352 30.994 29.762 -0.200 0.000 1.490 96 H HN 0.601 nan 8.280 nan 0.000 0.504 97 S N 3.951 119.137 115.700 -0.856 0.000 2.513 97 S HA 0.290 4.730 4.470 -0.050 0.000 0.299 97 S C -0.946 172.998 174.600 -1.093 0.000 1.087 97 S CA -0.951 56.745 58.200 -0.841 0.000 1.012 97 S CB 1.637 64.404 63.200 -0.722 0.000 1.044 97 S HN 0.733 nan 8.310 nan 0.000 0.485 98 E N 2.041 121.725 120.200 -0.860 0.000 2.224 98 E HA 0.507 4.827 4.350 -0.050 0.000 0.265 98 E C -1.443 174.834 176.600 -0.539 0.000 0.878 98 E CA -0.421 55.615 56.400 -0.607 0.000 0.759 98 E CB 0.887 30.441 29.700 -0.242 0.000 1.164 98 E HN 0.487 nan 8.360 nan 0.000 0.414 99 F N 0.841 120.814 119.950 0.038 0.000 2.535 99 F HA 0.325 4.822 4.527 -0.049 0.000 0.367 99 F C 0.729 176.582 175.800 0.089 0.000 1.096 99 F CA -1.063 56.983 58.000 0.076 0.000 1.088 99 F CB 0.551 39.633 39.000 0.137 0.000 1.387 99 F HN 0.261 nan 8.300 nan 0.000 0.494 100 D N 0.419 121.012 120.400 0.322 0.000 2.425 100 D HA 0.331 4.941 4.640 -0.050 0.000 0.247 100 D C 0.980 177.448 176.300 0.280 0.000 1.147 100 D CA 1.310 55.436 54.000 0.209 0.000 0.879 100 D CB 0.890 41.779 40.800 0.148 0.000 1.179 100 D HN 0.808 nan 8.370 nan 0.000 0.456 101 G N 1.494 110.389 108.800 0.157 0.000 2.176 101 G HA2 -0.134 3.796 3.960 -0.050 0.000 0.232 101 G HA3 -0.134 3.796 3.960 -0.050 0.000 0.232 101 G C 0.912 175.670 174.900 -0.235 0.000 0.986 101 G CA 0.200 45.345 45.100 0.076 0.000 0.643 101 G HN 1.218 nan 8.290 nan 0.000 0.522 102 G N -1.039 107.705 108.800 -0.095 0.000 2.221 102 G HA2 -0.157 3.773 3.960 -0.050 0.000 0.265 102 G HA3 -0.157 3.773 3.960 -0.050 0.000 0.265 102 G C 0.184 174.944 174.900 -0.233 0.000 1.041 102 G CA 0.457 45.460 45.100 -0.161 0.000 0.807 102 G HN 1.256 nan 8.290 nan 0.000 0.502 103 F N 1.014 121.065 119.950 0.167 0.000 2.394 103 F HA 0.591 5.087 4.527 -0.050 0.000 0.340 103 F C 1.151 177.052 175.800 0.168 0.000 1.105 103 F CA 0.201 58.345 58.000 0.241 0.000 1.124 103 F CB 1.725 40.945 39.000 0.368 0.000 1.145 103 F HN 0.188 nan 8.300 nan 0.000 0.505 104 T N -0.601 114.112 114.554 0.264 0.000 2.823 104 T HA 0.652 4.972 4.350 -0.050 0.000 0.279 104 T C -0.398 174.243 174.700 -0.100 0.000 0.998 104 T CA -0.843 61.228 62.100 -0.048 0.000 0.994 104 T CB 1.472 70.354 68.868 0.023 0.000 0.960 104 T HN 0.634 nan 8.240 nan 0.000 0.448 105 S N 1.952 117.392 115.700 -0.433 0.000 2.513 105 S HA 0.696 5.137 4.470 -0.050 0.000 0.299 105 S C -0.964 173.322 174.600 -0.524 0.000 1.087 105 S CA -0.769 57.051 58.200 -0.633 0.000 1.012 105 S CB 1.932 64.704 63.200 -0.714 0.000 1.044 105 S HN 0.880 nan 8.310 nan 0.000 0.485 106 E N 1.634 121.564 120.200 -0.450 0.000 2.275 106 E HA 0.604 4.924 4.350 -0.050 0.000 0.270 106 E C -2.022 174.403 176.600 -0.293 0.000 0.882 106 E CA -0.671 55.568 56.400 -0.269 0.000 0.758 106 E CB 2.122 31.755 29.700 -0.111 0.000 1.195 106 E HN 0.608 nan 8.360 nan 0.000 0.419 107 V N 4.282 124.010 119.914 -0.310 0.000 2.971 107 V HA 0.571 4.661 4.120 -0.050 0.000 0.309 107 V C -1.272 174.699 176.094 -0.206 0.000 1.130 107 V CA -0.750 61.367 62.300 -0.306 0.000 0.964 107 V CB 2.277 33.720 31.823 -0.633 0.000 1.029 107 V HN 0.679 nan 8.190 nan 0.000 0.427 108 R N 3.275 123.727 120.500 -0.080 0.000 2.360 108 R HA 0.765 5.075 4.340 -0.050 0.000 0.318 108 R C -0.299 176.082 176.300 0.135 0.000 0.950 108 R CA 0.148 56.260 56.100 0.019 0.000 0.837 108 R CB 1.533 31.850 30.300 0.028 0.000 1.165 108 R HN 0.996 nan 8.270 nan 0.000 0.458 109 G N 1.661 110.633 108.800 0.287 0.000 2.733 109 G HA2 0.420 4.350 3.960 -0.050 0.000 0.288 109 G HA3 0.420 4.350 3.960 -0.050 0.000 0.288 109 G C -1.312 173.847 174.900 0.432 0.000 1.373 109 G CA -0.569 44.763 45.100 0.386 0.000 0.895 109 G HN 0.389 nan 8.290 nan 0.000 0.479 110 V N 0.316 120.396 119.914 0.276 0.000 2.530 110 V HA 0.443 4.533 4.120 -0.050 0.000 0.282 110 V C -0.826 175.401 176.094 0.221 0.000 1.048 110 V CA 0.179 62.633 62.300 0.255 0.000 0.997 110 V CB 0.511 32.328 31.823 -0.009 0.000 0.987 110 V HN 0.464 nan 8.190 nan 0.000 0.477 111 F N 2.624 122.802 119.950 0.380 0.000 2.499 111 F HA 0.457 4.953 4.527 -0.052 0.000 0.333 111 F C 0.467 176.507 175.800 0.401 0.000 1.138 111 F CA -0.606 57.621 58.000 0.379 0.000 0.945 111 F CB 2.151 41.417 39.000 0.442 0.000 1.181 111 F HN 0.521 nan 8.300 nan 0.000 0.435 112 T N 0.163 114.921 114.554 0.340 0.000 2.867 112 T HA 0.641 4.961 4.350 -0.050 0.000 0.282 112 T C -1.055 173.750 174.700 0.175 0.000 1.000 112 T CA -0.511 61.774 62.100 0.309 0.000 1.042 112 T CB 0.950 69.960 68.868 0.237 0.000 0.973 112 T HN 0.412 nan 8.240 nan 0.000 0.465 113 Y N 0.668 121.102 120.300 0.224 0.000 2.425 113 Y HA 0.639 5.164 4.550 -0.041 0.000 0.344 113 Y C 0.467 176.426 175.900 0.099 0.000 0.969 113 Y CA -1.283 56.919 58.100 0.170 0.000 1.052 113 Y CB 2.317 40.892 38.460 0.193 0.000 1.215 113 Y HN 0.620 nan 8.280 nan 0.000 0.451 114 R N 2.483 123.102 120.500 0.198 0.000 2.621 114 R HA 0.781 5.091 4.340 -0.050 0.000 0.292 114 R C -1.668 174.683 176.300 0.085 0.000 0.969 114 R CA -0.839 55.331 56.100 0.116 0.000 0.887 114 R CB 1.822 32.164 30.300 0.069 0.000 1.180 114 R HN 0.621 nan 8.270 nan 0.000 0.450 115 V N 1.052 121.000 119.914 0.058 0.000 2.919 115 V HA 0.608 4.698 4.120 -0.050 0.000 0.316 115 V C -0.488 175.614 176.094 0.013 0.000 1.077 115 V CA -1.137 61.178 62.300 0.026 0.000 0.977 115 V CB 1.786 33.617 31.823 0.013 0.000 1.039 115 V HN 0.944 nan 8.190 nan 0.000 0.441 116 N N 1.637 120.337 118.700 0.001 0.000 2.448 116 N HA 0.342 5.052 4.740 -0.050 0.000 0.274 116 N C 0.491 175.999 175.510 -0.004 0.000 1.239 116 N CA -0.597 52.452 53.050 -0.002 0.000 0.982 116 N CB 0.374 38.857 38.487 -0.007 0.000 1.199 116 N HN 0.640 nan 8.380 nan 0.000 0.576 117 K N -0.679 119.719 120.400 -0.004 0.000 2.144 117 K HA -0.161 4.129 4.320 -0.050 0.000 0.209 117 K C 1.571 178.166 176.600 -0.008 0.000 1.047 117 K CA 2.262 58.546 56.287 -0.005 0.000 0.927 117 K CB -0.608 31.889 32.500 -0.005 0.000 0.716 117 K HN 0.670 nan 8.250 nan 0.000 0.454 118 A N -0.885 121.929 122.820 -0.011 0.000 2.169 118 A HA 0.239 4.529 4.320 -0.050 0.000 0.212 118 A C 1.427 178.999 177.584 -0.019 0.000 1.153 118 A CA 0.920 52.948 52.037 -0.015 0.000 0.756 118 A CB -0.212 18.778 19.000 -0.017 0.000 0.813 118 A HN 0.398 nan 8.150 nan 0.000 0.471 119 G N -1.494 107.295 108.800 -0.018 0.000 2.131 119 G HA2 -0.170 3.760 3.960 -0.050 0.000 0.223 119 G HA3 -0.170 3.760 3.960 -0.050 0.000 0.223 119 G C -0.063 174.818 174.900 -0.032 0.000 0.990 119 G CA 0.164 45.250 45.100 -0.023 0.000 0.671 119 G HN 0.414 nan 8.290 nan 0.000 0.521 120 L N 0.808 122.013 121.223 -0.031 0.000 2.325 120 L HA 0.567 4.877 4.340 -0.050 0.000 0.279 120 L C 1.182 178.031 176.870 -0.035 0.000 1.054 120 L CA -1.222 53.592 54.840 -0.043 0.000 0.804 120 L CB 1.372 43.404 42.059 -0.046 0.000 1.200 120 L HN 0.031 nan 8.230 nan 0.000 0.436 121 I N 1.952 122.491 120.570 -0.050 0.000 2.581 121 I HA -0.043 4.097 4.170 -0.050 0.000 0.285 121 I C 1.256 177.350 176.117 -0.038 0.000 1.129 121 I CA 0.273 61.556 61.300 -0.027 0.000 1.397 121 I CB 0.833 38.806 38.000 -0.046 0.000 1.399 121 I HN 0.797 nan 8.210 nan 0.000 0.537 122 T N 1.385 115.931 114.554 -0.013 0.000 2.990 122 T HA 0.198 4.518 4.350 -0.050 0.000 0.250 122 T C 0.584 175.269 174.700 -0.025 0.000 1.041 122 T CA -0.087 61.999 62.100 -0.022 0.000 1.010 122 T CB 0.202 69.063 68.868 -0.012 0.000 1.003 122 T HN 0.568 nan 8.240 nan 0.000 0.499 123 N N 0.746 119.439 118.700 -0.012 0.000 2.455 123 N HA 0.366 5.076 4.740 -0.050 0.000 0.285 123 N C -2.031 173.452 175.510 -0.047 0.000 1.080 123 N CA -0.306 52.727 53.050 -0.029 0.000 0.932 123 N CB 2.373 40.852 38.487 -0.013 0.000 1.610 123 N HN 0.237 nan 8.380 nan 0.000 0.493 124 M N 2.565 122.105 119.600 -0.100 0.000 2.151 124 M HA 0.404 4.854 4.480 -0.050 0.000 0.290 124 M C -1.660 174.560 176.300 -0.134 0.000 0.965 124 M CA -0.421 54.760 55.300 -0.198 0.000 0.930 124 M CB 1.460 33.940 32.600 -0.200 0.000 1.560 124 M HN 0.361 nan 8.290 nan 0.000 0.438 125 R N 2.883 123.297 120.500 -0.144 0.000 2.480 125 R HA 0.661 4.972 4.340 -0.050 0.000 0.306 125 R C -0.291 175.815 176.300 -0.324 0.000 0.958 125 R CA -0.863 55.107 56.100 -0.216 0.000 0.861 125 R CB 2.237 32.411 30.300 -0.209 0.000 1.171 125 R HN 0.844 nan 8.270 nan 0.000 0.445 126 G N 2.125 110.615 108.800 -0.518 0.000 2.417 126 G HA2 0.379 4.310 3.960 -0.050 0.000 0.320 126 G HA3 0.379 4.310 3.960 -0.050 0.000 0.320 126 G C -0.984 173.494 174.900 -0.704 0.000 1.204 126 G CA -0.435 44.145 45.100 -0.866 0.000 0.923 126 G HN 0.509 nan 8.290 nan 0.000 0.466 127 Y N 3.566 123.615 120.300 -0.418 0.000 2.751 127 Y HA 0.390 4.908 4.550 -0.053 0.000 0.333 127 Y C 0.244 176.145 175.900 0.001 0.000 1.122 127 Y CA -0.656 57.316 58.100 -0.212 0.000 1.367 127 Y CB 0.107 38.492 38.460 -0.124 0.000 1.242 127 Y HN 0.624 nan 8.280 nan 0.000 0.505 128 W N 2.221 123.487 121.300 -0.056 0.000 3.066 128 W HA 0.511 5.139 4.660 -0.053 0.000 0.330 128 W C -1.853 174.670 176.519 0.006 0.000 1.253 128 W CA -1.112 56.239 57.345 0.011 0.000 1.187 128 W CB 1.281 30.770 29.460 0.048 0.000 1.434 128 W HN 0.387 nan 8.180 nan 0.000 0.572 129 N N -0.114 118.781 118.700 0.326 0.000 2.831 129 N HA 0.387 5.097 4.740 -0.050 0.000 0.276 129 N C -0.082 175.671 175.510 0.405 0.000 1.416 129 N CA -0.806 52.337 53.050 0.155 0.000 0.799 129 N CB 0.887 39.396 38.487 0.037 0.000 1.554 129 N HN 0.302 nan 8.380 nan 0.000 0.541 130 L N 0.406 121.795 121.223 0.277 0.000 2.079 130 L HA -0.055 4.255 4.340 -0.050 0.000 0.210 130 L C 0.648 177.671 176.870 0.255 0.000 1.081 130 L CA 2.018 57.044 54.840 0.311 0.000 0.752 130 L CB -1.124 41.048 42.059 0.189 0.000 0.896 130 L HN 0.686 nan 8.230 nan 0.000 0.433 131 D N -1.260 119.249 120.400 0.180 0.000 2.311 131 D HA -0.200 4.410 4.640 -0.050 0.000 0.212 131 D C 1.944 178.337 176.300 0.154 0.000 0.972 131 D CA 1.277 55.362 54.000 0.141 0.000 0.887 131 D CB -0.094 40.766 40.800 0.100 0.000 0.915 131 D HN 0.422 nan 8.370 nan 0.000 0.497 132 M N -0.795 118.923 119.600 0.197 0.000 2.461 132 M HA 0.173 4.623 4.480 -0.050 0.000 0.255 132 M C 0.347 176.720 176.300 0.123 0.000 1.137 132 M CA 0.092 55.492 55.300 0.166 0.000 1.086 132 M CB 0.429 33.155 32.600 0.210 0.000 1.356 132 M HN -0.073 nan 8.290 nan 0.000 0.487 133 M N 0.475 120.168 119.600 0.155 0.000 2.226 133 M HA 0.170 4.620 4.480 -0.050 0.000 0.324 133 M C -0.283 176.068 176.300 0.085 0.000 1.112 133 M CA 0.546 55.876 55.300 0.051 0.000 1.176 133 M CB 0.457 33.129 32.600 0.121 0.000 1.430 133 M HN -0.036 nan 8.290 nan 0.000 0.462 134 T N 1.687 116.205 114.554 -0.060 0.000 2.841 134 T HA 0.688 5.008 4.350 -0.050 0.000 0.283 134 T C -0.929 173.688 174.700 -0.137 0.000 1.000 134 T CA -0.461 61.653 62.100 0.023 0.000 0.977 134 T CB 1.014 69.893 68.868 0.019 0.000 0.979 134 T HN 0.336 nan 8.240 nan 0.000 0.446 135 F N 0.000 119.991 119.950 0.069 0.000 2.286 135 F HA 0.000 4.498 4.527 -0.049 0.000 0.279 135 F CA 0.000 58.062 58.000 0.103 0.000 1.383 135 F CB 0.000 39.061 39.000 0.101 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574