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 1veq_1_D DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.569 174.600 -0.051 0.000 1.055 3 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 4 F N 0.041 119.992 119.950 0.001 0.000 2.362 4 F HA 0.977 5.504 4.527 0.000 0.000 0.340 4 F C 0.272 176.072 175.800 0.001 0.000 1.088 4 F CA -0.502 57.499 58.000 0.001 0.000 1.096 4 F CB 0.562 39.563 39.000 0.002 0.000 1.486 4 F HN 0.187 nan 8.300 nan 0.000 0.500 5 T N -0.140 114.665 114.554 0.418 0.000 2.886 5 T HA 0.360 4.710 4.350 0.000 0.000 0.341 5 T C -1.456 173.369 174.700 0.208 0.000 1.839 5 T CA -0.819 61.427 62.100 0.243 0.000 1.052 5 T CB 0.472 69.382 68.868 0.070 0.000 1.715 5 T HN 0.654 nan 8.240 nan 0.000 0.504 6 I N 3.921 124.580 120.570 0.149 0.000 2.821 6 I HA 0.181 4.351 4.170 0.000 0.000 0.294 6 I C -1.918 174.237 176.117 0.062 0.000 1.210 6 I CA -1.062 60.293 61.300 0.091 0.000 1.430 6 I CB 0.207 38.247 38.000 0.065 0.000 1.356 6 I HN 0.400 nan 8.210 nan 0.000 0.563 7 P HA 0.209 nan 4.420 nan 0.000 0.263 7 P C 0.665 177.979 177.300 0.024 0.000 1.345 7 P CA 0.456 63.576 63.100 0.032 0.000 1.119 7 P CB 0.216 31.929 31.700 0.022 0.000 1.363 8 G N 2.014 110.828 108.800 0.023 0.000 2.870 8 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 8 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 8 G C -0.430 174.479 174.900 0.015 0.000 0.973 8 G CA -0.521 44.589 45.100 0.016 0.000 0.807 8 G HN 0.388 nan 8.290 nan 0.000 0.573 9 L N 2.667 123.901 121.223 0.019 0.000 2.362 9 L HA 0.581 4.921 4.340 0.000 0.000 0.275 9 L C 0.726 177.603 176.870 0.011 0.000 0.998 9 L CA -0.887 53.961 54.840 0.014 0.000 0.820 9 L CB 2.074 44.143 42.059 0.017 0.000 1.270 9 L HN 0.311 nan 8.230 nan 0.000 0.415 10 S N -0.226 115.477 115.700 0.005 0.000 2.533 10 S HA 0.038 4.508 4.470 0.000 0.000 0.282 10 S C 0.465 175.063 174.600 -0.003 0.000 1.304 10 S CA -0.691 57.510 58.200 0.001 0.000 1.063 10 S CB 0.955 64.154 63.200 -0.002 0.000 0.881 10 S HN 0.609 nan 8.310 nan 0.000 0.493 11 D N 1.137 121.534 120.400 -0.005 0.000 2.362 11 D HA -0.124 4.516 4.640 0.000 0.000 0.215 11 D C 1.666 177.953 176.300 -0.021 0.000 0.978 11 D CA 1.098 55.089 54.000 -0.015 0.000 0.921 11 D CB 0.120 40.909 40.800 -0.018 0.000 0.895 11 D HN 0.526 nan 8.370 nan 0.000 0.494 12 K N 0.931 121.322 120.400 -0.016 0.000 2.121 12 K HA 0.020 4.340 4.320 0.000 0.000 0.203 12 K C 1.664 178.254 176.600 -0.017 0.000 1.041 12 K CA 0.671 56.947 56.287 -0.018 0.000 0.969 12 K CB 0.095 32.586 32.500 -0.015 0.000 0.799 12 K HN -0.028 nan 8.250 nan 0.000 0.456 13 K N 0.730 121.122 120.400 -0.013 0.000 2.032 13 K HA -0.113 4.207 4.320 0.000 0.000 0.209 13 K C 2.216 178.808 176.600 -0.013 0.000 1.048 13 K CA 1.481 57.761 56.287 -0.012 0.000 0.927 13 K CB -0.213 32.282 32.500 -0.008 0.000 0.712 13 K HN 0.209 nan 8.250 nan 0.000 0.441 14 A N 0.894 123.707 122.820 -0.012 0.000 1.873 14 A HA -0.243 4.077 4.320 0.000 0.000 0.218 14 A C 2.232 179.803 177.584 -0.022 0.000 1.193 14 A CA 2.300 54.330 52.037 -0.012 0.000 0.629 14 A CB -0.915 18.078 19.000 -0.010 0.000 0.826 14 A HN 0.300 nan 8.150 nan 0.000 0.447 15 S N -0.829 114.854 115.700 -0.029 0.000 2.419 15 S HA -0.159 4.311 4.470 0.000 0.000 0.233 15 S C 1.594 176.174 174.600 -0.032 0.000 1.016 15 S CA 1.571 59.749 58.200 -0.036 0.000 0.974 15 S CB -0.513 62.663 63.200 -0.039 0.000 0.786 15 S HN 0.544 nan 8.310 nan 0.000 0.492 16 D N 0.385 120.769 120.400 -0.027 0.000 2.183 16 D HA 0.001 4.641 4.640 0.000 0.000 0.203 16 D C 1.957 178.239 176.300 -0.029 0.000 0.969 16 D CA 0.684 54.667 54.000 -0.028 0.000 0.842 16 D CB -0.207 40.579 40.800 -0.024 0.000 0.957 16 D HN 0.267 nan 8.370 nan 0.000 0.484 17 V N 1.090 120.989 119.914 -0.025 0.000 2.307 17 V HA -0.199 3.921 4.120 0.000 0.000 0.245 17 V C 2.494 178.572 176.094 -0.028 0.000 1.045 17 V CA 1.626 63.910 62.300 -0.025 0.000 1.024 17 V CB -0.808 31.005 31.823 -0.018 0.000 0.651 17 V HN 0.166 nan 8.190 nan 0.000 0.449 18 A N -0.021 122.784 122.820 -0.026 0.000 1.869 18 A HA -0.349 3.971 4.320 0.000 0.000 0.218 18 A C 2.082 179.646 177.584 -0.034 0.000 1.203 18 A CA 2.334 54.355 52.037 -0.027 0.000 0.638 18 A CB -0.958 18.024 19.000 -0.031 0.000 0.831 18 A HN 0.539 nan 8.150 nan 0.000 0.450 19 D N -0.435 119.943 120.400 -0.038 0.000 2.172 19 D HA -0.169 4.471 4.640 0.000 0.000 0.196 19 D C 1.929 178.198 176.300 -0.051 0.000 0.999 19 D CA 1.341 55.315 54.000 -0.044 0.000 0.856 19 D CB -0.204 40.571 40.800 -0.042 0.000 0.934 19 D HN 0.468 nan 8.370 nan 0.000 0.453 20 L N 0.250 121.443 121.223 -0.049 0.000 2.027 20 L HA -0.150 4.190 4.340 0.000 0.000 0.206 20 L C 2.624 179.451 176.870 -0.072 0.000 1.074 20 L CA 0.666 55.471 54.840 -0.058 0.000 0.745 20 L CB -0.219 41.809 42.059 -0.051 0.000 0.898 20 L HN 0.052 nan 8.230 nan 0.000 0.433 21 L N -1.049 120.138 121.223 -0.060 0.000 2.027 21 L HA -0.230 4.110 4.340 0.000 0.000 0.206 21 L C 2.585 179.413 176.870 -0.071 0.000 1.074 21 L CA 0.936 55.737 54.840 -0.065 0.000 0.745 21 L CB -0.703 41.338 42.059 -0.030 0.000 0.898 21 L HN 0.287 nan 8.230 nan 0.000 0.433 22 Q N 1.090 120.859 119.800 -0.051 0.000 2.217 22 Q HA -0.278 4.062 4.340 0.000 0.000 0.209 22 Q C 2.026 177.984 176.000 -0.071 0.000 0.988 22 Q CA 1.948 57.724 55.803 -0.046 0.000 0.878 22 Q CB -0.215 28.499 28.738 -0.040 0.000 0.909 22 Q HN 0.376 nan 8.270 nan 0.000 0.424 23 K N -0.938 119.407 120.400 -0.092 0.000 2.044 23 K HA -0.185 4.135 4.320 0.000 0.000 0.204 23 K C 2.138 178.648 176.600 -0.151 0.000 1.049 23 K CA 1.225 57.442 56.287 -0.117 0.000 0.945 23 K CB -0.114 32.315 32.500 -0.118 0.000 0.724 23 K HN 0.161 nan 8.250 nan 0.000 0.440 24 Q N 1.330 121.012 119.800 -0.196 0.000 2.077 24 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 24 Q C 2.049 177.755 176.000 -0.489 0.000 0.989 24 Q CA 1.898 57.473 55.803 -0.380 0.000 0.853 24 Q CB -0.390 28.113 28.738 -0.392 0.000 0.907 24 Q HN 0.444 nan 8.270 nan 0.000 0.418 25 L N -0.543 120.534 121.223 -0.242 0.000 1.990 25 L HA -0.254 4.086 4.340 0.000 0.000 0.213 25 L C 2.113 178.982 176.870 -0.001 0.000 1.072 25 L CA 2.106 56.906 54.840 -0.066 0.000 0.755 25 L CB -0.509 41.562 42.059 0.020 0.000 0.889 25 L HN 0.185 nan 8.230 nan 0.000 0.432 26 S N -0.885 114.802 115.700 -0.022 0.000 2.399 26 S HA -0.185 4.285 4.470 0.000 0.000 0.231 26 S C 1.760 176.407 174.600 0.079 0.000 1.022 26 S CA 1.640 59.852 58.200 0.019 0.000 0.983 26 S CB -0.474 62.711 63.200 -0.026 0.000 0.803 26 S HN 0.598 nan 8.310 nan 0.000 0.480 27 T N 1.199 115.779 114.554 0.043 0.000 2.708 27 T HA -0.098 4.252 4.350 0.000 0.000 0.266 27 T C 1.447 176.284 174.700 0.229 0.000 1.037 27 T CA 1.323 63.552 62.100 0.214 0.000 1.146 27 T CB -0.507 68.424 68.868 0.106 0.000 0.865 27 T HN 0.539 nan 8.240 nan 0.000 0.435 28 Y N 1.710 122.081 120.300 0.119 0.000 2.145 28 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 28 Y C 2.861 178.810 175.900 0.081 0.000 1.145 28 Y CA 0.363 58.526 58.100 0.104 0.000 1.148 28 Y CB -0.272 38.283 38.460 0.159 0.000 0.981 28 Y HN 0.162 nan 8.280 nan 0.000 0.507 29 N N 0.565 119.409 118.700 0.240 0.000 2.094 29 N HA -0.219 4.521 4.740 0.000 0.000 0.191 29 N C 1.334 176.701 175.510 -0.239 0.000 1.023 29 N CA 1.868 54.902 53.050 -0.028 0.000 0.857 29 N CB -0.631 37.887 38.487 0.052 0.000 1.013 29 N HN 0.464 nan 8.380 nan 0.000 0.426 30 D N 0.376 120.768 120.400 -0.012 0.000 2.077 30 D HA -0.111 4.529 4.640 0.000 0.000 0.196 30 D C 2.077 178.309 176.300 -0.113 0.000 0.986 30 D CA 0.526 54.525 54.000 -0.003 0.000 0.829 30 D CB -0.202 40.733 40.800 0.225 0.000 0.983 30 D HN 0.029 nan 8.370 nan 0.000 0.453 31 L N 0.713 121.894 121.223 -0.070 0.000 1.965 31 L HA -0.284 4.056 4.340 0.000 0.000 0.226 31 L C 2.400 179.206 176.870 -0.107 0.000 1.083 31 L CA 2.908 57.676 54.840 -0.119 0.000 0.790 31 L CB -1.543 40.469 42.059 -0.078 0.000 0.898 31 L HN 0.460 nan 8.230 nan 0.000 0.439 32 H N -1.509 117.521 119.070 -0.066 0.000 2.422 32 H HA -0.151 4.405 4.556 0.000 0.000 0.298 32 H C 1.978 177.242 175.328 -0.108 0.000 1.098 32 H CA 2.070 58.051 56.048 -0.111 0.000 1.315 32 H CB -0.818 28.884 29.762 -0.100 0.000 1.382 32 H HN 0.467 nan 8.280 nan 0.000 0.523 33 L N -0.061 120.903 121.223 -0.431 0.000 2.109 33 L HA -0.100 4.240 4.340 0.000 0.000 0.207 33 L C 2.178 178.988 176.870 -0.100 0.000 1.086 33 L CA 1.549 56.264 54.840 -0.207 0.000 0.760 33 L CB -0.293 41.628 42.059 -0.230 0.000 0.910 33 L HN 0.429 nan 8.230 nan 0.000 0.437 34 T N -0.116 114.353 114.554 -0.142 0.000 2.812 34 T HA -0.118 4.232 4.350 0.000 0.000 0.264 34 T C 1.952 176.528 174.700 -0.205 0.000 1.042 34 T CA 0.629 62.634 62.100 -0.159 0.000 1.140 34 T CB -0.032 68.698 68.868 -0.229 0.000 0.870 34 T HN 0.042 nan 8.240 nan 0.000 0.445 35 L N 1.127 122.234 121.223 -0.194 0.000 1.990 35 L HA -0.113 4.227 4.340 0.000 0.000 0.213 35 L C 2.476 179.177 176.870 -0.281 0.000 1.072 35 L CA 1.907 56.623 54.840 -0.206 0.000 0.755 35 L CB -1.048 40.901 42.059 -0.185 0.000 0.889 35 L HN 0.185 nan 8.230 nan 0.000 0.432 36 K N -1.138 119.049 120.400 -0.355 0.000 2.147 36 K HA -0.217 4.103 4.320 0.000 0.000 0.205 36 K C 2.142 178.205 176.600 -0.896 0.000 1.049 36 K CA 1.058 56.917 56.287 -0.713 0.000 0.936 36 K CB -0.239 31.819 32.500 -0.736 0.000 0.722 36 K HN 0.329 nan 8.250 nan 0.000 0.446 37 H N -0.406 118.405 119.070 -0.432 0.000 2.319 37 H HA -0.105 4.451 4.556 0.000 0.000 0.299 37 H C 1.790 177.102 175.328 -0.027 0.000 1.092 37 H CA 2.143 58.182 56.048 -0.016 0.000 1.302 37 H CB -0.288 29.515 29.762 0.068 0.000 1.373 37 H HN 0.055 nan 8.280 nan 0.000 0.497 38 V N -0.494 119.277 119.914 -0.239 0.000 2.453 38 V HA -0.159 3.961 4.120 0.000 0.000 0.247 38 V C 2.316 178.269 176.094 -0.236 0.000 1.048 38 V CA 2.377 64.436 62.300 -0.401 0.000 1.049 38 V CB -0.907 30.658 31.823 -0.430 0.000 0.672 38 V HN 0.626 nan 8.190 nan 0.000 0.457 39 H N -0.790 118.077 119.070 -0.338 0.000 2.466 39 H HA -0.196 4.360 4.556 0.000 0.000 0.297 39 H C 1.780 177.119 175.328 0.017 0.000 1.113 39 H CA 2.731 58.618 56.048 -0.269 0.000 1.273 39 H CB -0.196 29.232 29.762 -0.556 0.000 1.371 39 H HN 0.648 nan 8.280 nan 0.000 0.528 40 W N -0.075 121.213 121.300 -0.021 0.000 2.630 40 W HA 0.158 4.818 4.660 0.000 0.000 0.275 40 W C 1.045 177.503 176.519 -0.101 0.000 1.192 40 W CA 0.100 57.404 57.345 -0.069 0.000 1.410 40 W CB -0.463 28.966 29.460 -0.052 0.000 1.075 40 W HN 0.236 nan 8.180 nan 0.000 0.581 41 N N 0.854 119.591 118.700 0.062 0.000 2.313 41 N HA 0.061 4.801 4.740 0.000 0.000 0.207 41 N C -0.014 175.548 175.510 0.087 0.000 1.141 41 N CA 0.275 53.344 53.050 0.031 0.000 0.830 41 N CB 0.828 39.323 38.487 0.013 0.000 1.008 41 N HN -0.193 nan 8.380 nan 0.000 0.481 42 V N 1.436 121.384 119.914 0.056 0.000 2.607 42 V HA 0.394 4.514 4.120 0.000 0.000 0.289 42 V C 0.423 176.573 176.094 0.093 0.000 1.053 42 V CA -0.641 61.771 62.300 0.187 0.000 0.996 42 V CB 1.574 33.537 31.823 0.234 0.000 0.995 42 V HN 0.087 nan 8.190 nan 0.000 0.476 43 V N 1.278 121.244 119.914 0.086 0.000 3.048 43 V HA 1.118 5.238 4.120 0.000 0.000 0.303 43 V C -0.265 175.847 176.094 0.030 0.000 1.214 43 V CA 0.206 62.452 62.300 -0.089 0.000 0.984 43 V CB 1.392 33.137 31.823 -0.131 0.000 1.054 43 V HN 1.409 nan 8.190 nan 0.000 0.430 44 G N 2.948 111.762 108.800 0.023 0.000 2.327 44 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 44 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 44 G C -2.936 172.014 174.900 0.084 0.000 1.290 44 G CA 0.253 45.392 45.100 0.065 0.000 0.857 44 G HN 0.569 nan 8.290 nan 0.000 0.520 45 P HA 0.108 nan 4.420 nan 0.000 0.219 45 P C 0.802 178.160 177.300 0.097 0.000 1.154 45 P CA 0.983 64.125 63.100 0.069 0.000 0.826 45 P CB 0.114 31.840 31.700 0.044 0.000 0.795 46 N N -0.251 118.512 118.700 0.105 0.000 2.558 46 N HA 0.006 4.746 4.740 0.000 0.000 0.281 46 N C 0.790 176.381 175.510 0.135 0.000 1.219 46 N CA -0.445 52.663 53.050 0.096 0.000 0.942 46 N CB -0.733 37.797 38.487 0.073 0.000 1.241 46 N HN 0.028 nan 8.380 nan 0.000 0.511 47 F N 2.043 122.002 119.950 0.015 0.000 2.000 47 F HA -0.190 4.337 4.527 0.000 0.000 0.296 47 F C 1.881 177.699 175.800 0.029 0.000 1.159 47 F CA 1.266 59.272 58.000 0.009 0.000 1.183 47 F CB -0.350 38.634 39.000 -0.026 0.000 0.959 47 F HN -0.019 nan 8.300 nan 0.000 0.490 48 I N 1.384 121.601 120.570 -0.589 0.000 2.113 48 I HA -0.352 3.818 4.170 0.000 0.000 0.242 48 I C 2.789 178.726 176.117 -0.300 0.000 1.057 48 I CA 1.875 62.816 61.300 -0.599 0.000 1.314 48 I CB -2.173 35.677 38.000 -0.249 0.000 1.022 48 I HN 0.456 nan 8.210 nan 0.000 0.408 49 G N 0.566 109.275 108.800 -0.151 0.000 2.719 49 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 49 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 49 G C 1.783 176.612 174.900 -0.117 0.000 1.234 49 G CA 1.822 46.869 45.100 -0.089 0.000 0.788 49 G HN 0.315 nan 8.290 nan 0.000 0.619 50 V N 0.655 120.504 119.914 -0.107 0.000 2.237 50 V HA -0.198 3.922 4.120 0.000 0.000 0.245 50 V C 2.374 178.401 176.094 -0.110 0.000 1.046 50 V CA 2.528 64.742 62.300 -0.144 0.000 1.007 50 V CB -0.966 30.796 31.823 -0.102 0.000 0.638 50 V HN 0.659 nan 8.190 nan 0.000 0.445 51 H N 0.584 119.506 119.070 -0.248 0.000 2.304 51 H HA -0.293 4.263 4.556 0.000 0.000 0.287 51 H C 2.263 177.560 175.328 -0.052 0.000 1.112 51 H CA 2.734 58.643 56.048 -0.231 0.000 1.200 51 H CB -0.133 29.195 29.762 -0.723 0.000 1.349 51 H HN 0.529 nan 8.280 nan 0.000 0.477 52 E N -0.805 119.276 120.200 -0.198 0.000 2.158 52 E HA -0.109 4.241 4.350 0.000 0.000 0.191 52 E C 2.323 178.813 176.600 -0.183 0.000 0.982 52 E CA 0.664 56.947 56.400 -0.196 0.000 0.823 52 E CB -0.087 29.540 29.700 -0.122 0.000 0.766 52 E HN 0.596 nan 8.360 nan 0.000 0.468 53 M N 0.450 119.946 119.600 -0.173 0.000 2.279 53 M HA -0.153 4.327 4.480 0.000 0.000 0.264 53 M C 1.554 177.802 176.300 -0.086 0.000 1.062 53 M CA 1.372 56.563 55.300 -0.182 0.000 1.099 53 M CB 0.054 32.501 32.600 -0.255 0.000 1.394 53 M HN 0.111 nan 8.290 nan 0.000 0.426 54 I N -0.395 120.117 120.570 -0.096 0.000 2.333 54 I HA -0.229 3.941 4.170 0.000 0.000 0.246 54 I C 1.913 177.873 176.117 -0.262 0.000 1.106 54 I CA 0.645 61.887 61.300 -0.097 0.000 1.411 54 I CB -0.795 37.135 38.000 -0.117 0.000 1.082 54 I HN 0.223 nan 8.210 nan 0.000 0.420 55 D N 1.466 121.636 120.400 -0.384 0.000 2.154 55 D HA -0.190 4.450 4.640 0.000 0.000 0.190 55 D C -0.350 175.774 176.300 -0.293 0.000 1.003 55 D CA 1.984 55.725 54.000 -0.433 0.000 0.849 55 D CB -1.513 39.043 40.800 -0.406 0.000 0.942 55 D HN 0.217 nan 8.370 nan 0.000 0.446 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 1.408 178.593 177.300 -0.191 0.000 1.157 56 P CA 1.713 64.714 63.100 -0.164 0.000 0.874 56 P CB -0.041 31.602 31.700 -0.095 0.000 0.790 57 Q N -0.315 119.361 119.800 -0.208 0.000 2.226 57 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 57 Q C 1.746 177.536 176.000 -0.350 0.000 0.975 57 Q CA 1.484 57.080 55.803 -0.347 0.000 0.866 57 Q CB -1.083 27.148 28.738 -0.845 0.000 0.915 57 Q HN 0.030 nan 8.270 nan 0.000 0.440 58 V N 0.322 120.042 119.914 -0.323 0.000 2.256 58 V HA -0.139 3.981 4.120 0.000 0.000 0.240 58 V C 2.065 177.975 176.094 -0.306 0.000 1.036 58 V CA 1.797 63.920 62.300 -0.294 0.000 1.008 58 V CB -0.538 31.092 31.823 -0.322 0.000 0.648 58 V HN 0.340 nan 8.190 nan 0.000 0.453 59 E N -0.160 119.864 120.200 -0.293 0.000 2.396 59 E HA -0.209 4.141 4.350 0.000 0.000 0.200 59 E C 1.868 178.272 176.600 -0.327 0.000 1.023 59 E CA 0.970 57.202 56.400 -0.280 0.000 0.857 59 E CB -0.034 29.530 29.700 -0.226 0.000 0.775 59 E HN 0.386 nan 8.360 nan 0.000 0.525 60 L N -0.587 120.418 121.223 -0.363 0.000 2.221 60 L HA -0.026 4.314 4.340 0.000 0.000 0.202 60 L C 2.141 178.580 176.870 -0.718 0.000 1.074 60 L CA 0.893 55.424 54.840 -0.515 0.000 0.795 60 L CB -0.308 41.515 42.059 -0.393 0.000 0.960 60 L HN -0.166 nan 8.230 nan 0.000 0.458 61 V N 0.291 119.936 119.914 -0.447 0.000 2.358 61 V HA -0.212 3.908 4.120 0.000 0.000 0.246 61 V C 2.744 178.640 176.094 -0.330 0.000 1.047 61 V CA 1.891 63.990 62.300 -0.335 0.000 1.035 61 V CB -0.746 30.975 31.823 -0.170 0.000 0.658 61 V HN 0.468 nan 8.190 nan 0.000 0.452 62 R N 0.276 120.544 120.500 -0.386 0.000 2.152 62 R HA -0.125 4.215 4.340 0.000 0.000 0.232 62 R C 2.230 178.354 176.300 -0.294 0.000 1.117 62 R CA 1.405 57.252 56.100 -0.423 0.000 0.981 62 R CB -0.512 29.452 30.300 -0.560 0.000 0.870 62 R HN 0.568 nan 8.270 nan 0.000 0.451 63 G N -0.618 107.943 108.800 -0.399 0.000 2.422 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 63 G C 0.736 175.443 174.900 -0.322 0.000 1.140 63 G CA 0.314 45.180 45.100 -0.391 0.000 0.775 63 G HN 0.321 nan 8.290 nan 0.000 0.545 64 Y N 1.034 121.151 120.300 -0.307 0.000 2.561 64 Y HA 0.352 4.902 4.550 0.000 0.000 0.291 64 Y C 2.749 178.679 175.900 0.050 0.000 1.141 64 Y CA -0.337 57.572 58.100 -0.317 0.000 1.303 64 Y CB -0.380 37.547 38.460 -0.888 0.000 1.015 64 Y HN 0.263 nan 8.280 nan 0.000 0.547 65 A N 0.260 123.178 122.820 0.163 0.000 1.832 65 A HA -0.197 4.123 4.320 0.000 0.000 0.214 65 A C 1.970 179.656 177.584 0.171 0.000 1.204 65 A CA 1.795 53.983 52.037 0.251 0.000 0.606 65 A CB -1.023 18.083 19.000 0.176 0.000 0.849 65 A HN 0.347 nan 8.150 nan 0.000 0.445 66 D N -0.603 119.845 120.400 0.080 0.000 2.149 66 D HA -0.215 4.425 4.640 0.000 0.000 0.194 66 D C 1.876 178.234 176.300 0.097 0.000 1.001 66 D CA 1.886 55.924 54.000 0.063 0.000 0.849 66 D CB -0.168 40.640 40.800 0.013 0.000 0.939 66 D HN 0.613 nan 8.370 nan 0.000 0.449 67 E N -0.792 119.484 120.200 0.126 0.000 2.038 67 E HA -0.169 4.181 4.350 0.000 0.000 0.195 67 E C 2.247 178.963 176.600 0.194 0.000 1.000 67 E CA 1.293 57.796 56.400 0.172 0.000 0.803 67 E CB 0.048 29.902 29.700 0.256 0.000 0.750 67 E HN 0.162 nan 8.360 nan 0.000 0.448 68 V N 1.111 121.181 119.914 0.260 0.000 2.237 68 V HA -0.290 3.830 4.120 0.000 0.000 0.245 68 V C 2.338 178.510 176.094 0.129 0.000 1.046 68 V CA 1.901 64.326 62.300 0.207 0.000 1.007 68 V CB -0.890 31.087 31.823 0.257 0.000 0.638 68 V HN 0.385 nan 8.190 nan 0.000 0.445 69 A N -0.207 122.689 122.820 0.127 0.000 1.859 69 A HA -0.301 4.019 4.320 0.000 0.000 0.217 69 A C 2.123 179.754 177.584 0.078 0.000 1.198 69 A CA 2.161 54.251 52.037 0.088 0.000 0.629 69 A CB -0.755 18.296 19.000 0.086 0.000 0.830 69 A HN 0.629 nan 8.150 nan 0.000 0.446 70 E N -1.197 119.051 120.200 0.080 0.000 2.273 70 E HA -0.257 4.093 4.350 0.000 0.000 0.198 70 E C 2.138 178.782 176.600 0.074 0.000 1.002 70 E CA 1.271 57.713 56.400 0.071 0.000 0.828 70 E CB -0.114 29.625 29.700 0.063 0.000 0.747 70 E HN 0.516 nan 8.360 nan 0.000 0.491 71 R N 1.116 121.663 120.500 0.079 0.000 2.080 71 R HA -0.014 4.326 4.340 0.000 0.000 0.222 71 R C 1.976 178.314 176.300 0.063 0.000 1.107 71 R CA 0.908 57.051 56.100 0.071 0.000 0.980 71 R CB -0.338 30.004 30.300 0.070 0.000 0.879 71 R HN 0.100 nan 8.270 nan 0.000 0.439 72 I N 0.718 121.321 120.570 0.055 0.000 2.127 72 I HA -0.278 3.892 4.170 0.000 0.000 0.241 72 I C 2.322 178.467 176.117 0.046 0.000 1.075 72 I CA 1.570 62.893 61.300 0.038 0.000 1.334 72 I CB -0.598 37.418 38.000 0.027 0.000 1.040 72 I HN 0.313 nan 8.210 nan 0.000 0.405 73 A N 0.528 123.385 122.820 0.062 0.000 1.948 73 A HA -0.242 4.078 4.320 0.000 0.000 0.220 73 A C 2.357 180.033 177.584 0.154 0.000 1.177 73 A CA 2.616 54.705 52.037 0.087 0.000 0.636 73 A CB -1.222 17.833 19.000 0.092 0.000 0.815 73 A HN 0.456 nan 8.150 nan 0.000 0.449 74 T N 0.452 115.091 114.554 0.142 0.000 2.759 74 T HA -0.118 4.232 4.350 0.000 0.000 0.269 74 T C 1.745 176.588 174.700 0.239 0.000 1.042 74 T CA 1.467 63.677 62.100 0.183 0.000 1.140 74 T CB -0.366 68.567 68.868 0.108 0.000 0.864 74 T HN 0.394 nan 8.240 nan 0.000 0.455 75 L N -0.179 121.121 121.223 0.129 0.000 2.141 75 L HA 0.088 4.428 4.340 0.000 0.000 0.209 75 L C 2.378 179.246 176.870 -0.005 0.000 1.094 75 L CA 1.332 56.218 54.840 0.077 0.000 0.763 75 L CB -0.363 41.711 42.059 0.025 0.000 0.908 75 L HN 0.604 nan 8.230 nan 0.000 0.437 76 G N -1.902 106.842 108.800 -0.094 0.000 3.134 76 G HA2 -0.180 3.780 3.960 0.000 0.000 0.195 76 G HA3 -0.180 3.780 3.960 0.000 0.000 0.195 76 G C 0.477 175.223 174.900 -0.257 0.000 1.054 76 G CA -0.004 44.858 45.100 -0.398 0.000 0.828 76 G HN 0.326 nan 8.290 nan 0.000 0.462 77 K N 0.573 120.896 120.400 -0.129 0.000 2.132 77 K HA 0.800 5.120 4.320 0.000 0.000 0.240 77 K C 0.486 177.053 176.600 -0.054 0.000 1.036 77 K CA 0.613 56.847 56.287 -0.088 0.000 0.888 77 K CB 0.487 32.952 32.500 -0.058 0.000 1.071 77 K HN 1.277 nan 8.250 nan 0.000 0.502 78 S N 1.477 117.155 115.700 -0.037 0.000 2.566 78 S HA 0.542 5.012 4.470 0.000 0.000 0.324 78 S C -2.579 172.020 174.600 -0.002 0.000 1.081 78 S CA -1.588 56.604 58.200 -0.013 0.000 1.105 78 S CB 0.596 63.788 63.200 -0.013 0.000 0.981 78 S HN 0.527 nan 8.310 nan 0.000 0.464 79 P HA 0.188 nan 4.420 nan 0.000 0.267 79 P C -0.970 176.340 177.300 0.017 0.000 1.200 79 P CA -0.024 63.087 63.100 0.018 0.000 0.772 79 P CB 0.350 32.071 31.700 0.034 0.000 0.855 80 K N 1.307 121.716 120.400 0.014 0.000 2.502 80 K HA 0.561 4.881 4.320 0.000 0.000 0.254 80 K C 0.002 176.617 176.600 0.024 0.000 0.947 80 K CA -0.464 55.831 56.287 0.014 0.000 0.834 80 K CB 1.468 33.969 32.500 0.001 0.000 1.112 80 K HN 0.632 nan 8.250 nan 0.000 0.427 81 G N 2.176 110.996 108.800 0.034 0.000 4.683 81 G HA2 0.054 4.014 3.960 0.000 0.000 0.273 81 G HA3 0.054 4.014 3.960 0.000 0.000 0.273 81 G C -0.003 174.925 174.900 0.048 0.000 1.065 81 G CA -0.301 44.828 45.100 0.049 0.000 0.837 81 G HN 0.556 nan 8.290 nan 0.000 0.526 82 T N -2.111 112.464 114.554 0.035 0.000 2.902 82 T HA 0.461 4.811 4.350 0.000 0.000 0.280 82 T C -1.493 173.226 174.700 0.032 0.000 0.992 82 T CA -1.598 60.522 62.100 0.033 0.000 1.015 82 T CB 2.365 71.248 68.868 0.025 0.000 1.044 82 T HN -0.171 nan 8.240 nan 0.000 0.520 83 P HA -0.060 nan 4.420 nan 0.000 0.217 83 P C 1.680 178.994 177.300 0.023 0.000 1.148 83 P CA 1.266 64.384 63.100 0.031 0.000 0.828 83 P CB -0.328 31.392 31.700 0.033 0.000 0.783 84 G N 0.324 109.134 108.800 0.018 0.000 2.556 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 84 G C 1.699 176.600 174.900 0.002 0.000 1.258 84 G CA 1.095 46.200 45.100 0.009 0.000 0.811 84 G HN 0.284 nan 8.290 nan 0.000 0.557 85 A N 0.722 123.543 122.820 0.001 0.000 1.954 85 A HA -0.235 4.085 4.320 0.000 0.000 0.222 85 A C 2.403 179.978 177.584 -0.014 0.000 1.199 85 A CA 2.080 54.113 52.037 -0.008 0.000 0.657 85 A CB -0.594 18.406 19.000 -0.001 0.000 0.823 85 A HN 0.630 nan 8.150 nan 0.000 0.463 86 I N -1.218 119.353 120.570 0.001 0.000 2.142 86 I HA -0.215 3.955 4.170 0.000 0.000 0.240 86 I C 2.190 178.300 176.117 -0.011 0.000 1.078 86 I CA 2.196 63.498 61.300 0.003 0.000 1.343 86 I CB -0.179 37.839 38.000 0.030 0.000 1.046 86 I HN 0.332 nan 8.210 nan 0.000 0.405 87 I N 1.377 121.948 120.570 0.002 0.000 2.623 87 I HA -0.309 3.861 4.170 0.000 0.000 0.261 87 I C 2.238 178.330 176.117 -0.042 0.000 1.204 87 I CA 1.697 62.996 61.300 -0.003 0.000 1.444 87 I CB -0.711 37.297 38.000 0.012 0.000 1.094 87 I HN 0.307 nan 8.210 nan 0.000 0.451 88 K N -0.175 120.195 120.400 -0.051 0.000 2.078 88 K HA -0.083 4.237 4.320 0.000 0.000 0.203 88 K C 1.729 178.263 176.600 -0.110 0.000 1.043 88 K CA 1.043 57.289 56.287 -0.068 0.000 0.960 88 K CB -0.163 32.308 32.500 -0.048 0.000 0.761 88 K HN 0.190 nan 8.250 nan 0.000 0.448 89 D N 1.555 121.886 120.400 -0.114 0.000 2.218 89 D HA -0.128 4.512 4.640 0.000 0.000 0.204 89 D C 0.587 176.727 176.300 -0.267 0.000 0.976 89 D CA 0.786 54.694 54.000 -0.154 0.000 0.853 89 D CB -0.066 40.660 40.800 -0.122 0.000 0.939 89 D HN 0.375 nan 8.370 nan 0.000 0.481 90 R N 0.786 121.086 120.500 -0.332 0.000 2.582 90 R HA 0.243 4.583 4.340 0.000 0.000 0.271 90 R C 0.161 176.048 176.300 -0.687 0.000 1.078 90 R CA 0.062 55.746 56.100 -0.694 0.000 1.127 90 R CB 0.156 30.049 30.300 -0.679 0.000 1.038 90 R HN -0.143 nan 8.270 nan 0.000 0.500 91 T N -0.537 113.408 114.554 -1.016 0.000 3.393 91 T HA 0.363 4.713 4.350 0.000 0.000 0.255 91 T C -0.912 173.611 174.700 -0.295 0.000 1.008 91 T CA -0.800 60.988 62.100 -0.521 0.000 1.053 91 T CB -0.656 68.004 68.868 -0.347 0.000 1.120 91 T HN 0.749 nan 8.240 nan 0.000 0.538 92 W N -0.728 120.576 121.300 0.008 0.000 2.874 92 W HA 0.739 5.399 4.660 0.000 0.000 0.403 92 W C -1.912 174.619 176.519 0.020 0.000 1.144 92 W CA -1.101 56.255 57.345 0.018 0.000 1.175 92 W CB 0.089 29.567 29.460 0.029 0.000 1.483 92 W HN -0.146 nan 8.180 nan 0.000 0.591 93 D N 1.569 122.204 120.400 0.390 0.000 2.308 93 D HA 0.187 4.827 4.640 0.000 0.000 0.242 93 D C -0.648 175.785 176.300 0.222 0.000 1.059 93 D CA -0.267 53.876 54.000 0.239 0.000 0.830 93 D CB 1.578 42.461 40.800 0.137 0.000 1.161 93 D HN 0.426 nan 8.370 nan 0.000 0.494 94 D N 0.571 121.092 120.400 0.202 0.000 2.506 94 D HA -0.162 4.479 4.640 0.000 0.000 0.234 94 D C 0.113 176.490 176.300 0.129 0.000 1.143 94 D CA -0.010 54.076 54.000 0.143 0.000 0.871 94 D CB 0.201 41.062 40.800 0.102 0.000 1.190 94 D HN 0.231 nan 8.370 nan 0.000 0.459 95 Y N 2.102 122.382 120.300 -0.034 0.000 3.001 95 Y HA -0.216 4.334 4.550 0.000 0.000 0.374 95 Y C 1.176 177.101 175.900 0.041 0.000 1.222 95 Y CA 0.635 58.740 58.100 0.009 0.000 1.605 95 Y CB 0.100 38.583 38.460 0.037 0.000 1.091 95 Y HN 0.493 nan 8.280 nan 0.000 0.570 96 S N 2.673 118.264 115.700 -0.182 0.000 2.558 96 S HA 0.085 4.555 4.470 0.000 0.000 0.217 96 S C 0.201 174.711 174.600 -0.150 0.000 0.975 96 S CA 0.098 58.224 58.200 -0.123 0.000 0.912 96 S CB 0.057 63.196 63.200 -0.103 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.518 123.221 119.914 -0.352 0.000 2.498 97 V HA 0.261 4.381 4.120 0.000 0.000 0.279 97 V C 0.489 176.729 176.094 0.243 0.000 1.048 97 V CA -0.407 61.792 62.300 -0.167 0.000 0.967 97 V CB 0.894 32.476 31.823 -0.402 0.000 0.988 97 V HN 0.236 nan 8.190 nan 0.000 0.473 98 E N 3.517 123.824 120.200 0.179 0.000 3.362 98 E HA 0.309 4.659 4.350 0.000 0.000 0.253 98 E C 0.289 177.026 176.600 0.228 0.000 0.962 98 E CA -1.047 55.492 56.400 0.232 0.000 1.399 98 E CB 0.443 30.221 29.700 0.130 0.000 1.668 98 E HN 0.567 nan 8.360 nan 0.000 0.563 99 R N 1.474 122.064 120.500 0.150 0.000 2.446 99 R HA 0.016 4.356 4.340 0.000 0.000 0.314 99 R C -0.548 175.818 176.300 0.109 0.000 1.003 99 R CA 0.682 56.870 56.100 0.146 0.000 1.018 99 R CB 0.181 30.517 30.300 0.060 0.000 0.945 99 R HN 0.360 nan 8.270 nan 0.000 0.419 100 D N 1.580 122.076 120.400 0.159 0.000 2.752 100 D HA 0.147 4.787 4.640 0.000 0.000 0.313 100 D C -0.586 175.745 176.300 0.051 0.000 1.225 100 D CA -0.223 53.772 54.000 -0.008 0.000 0.976 100 D CB 1.963 42.629 40.800 -0.222 0.000 1.443 100 D HN 0.647 nan 8.370 nan 0.000 0.515 101 T N -1.607 112.947 114.554 -0.000 0.000 2.701 101 T HA 0.184 4.534 4.350 0.000 0.000 0.303 101 T C 1.746 176.522 174.700 0.127 0.000 1.030 101 T CA -0.310 61.822 62.100 0.053 0.000 1.010 101 T CB 0.428 69.309 68.868 0.022 0.000 1.007 101 T HN 0.101 nan 8.240 nan 0.000 0.532 102 V N 1.540 121.538 119.914 0.140 0.000 2.237 102 V HA -0.170 3.950 4.120 0.000 0.000 0.245 102 V C 3.092 179.262 176.094 0.127 0.000 1.046 102 V CA 1.660 64.060 62.300 0.166 0.000 1.007 102 V CB -1.105 30.799 31.823 0.135 0.000 0.638 102 V HN 0.789 nan 8.190 nan 0.000 0.445 103 Q N 0.458 120.307 119.800 0.081 0.000 2.047 103 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 103 Q C 2.441 178.466 176.000 0.042 0.000 1.005 103 Q CA 2.468 58.305 55.803 0.056 0.000 0.866 103 Q CB -1.257 27.502 28.738 0.035 0.000 0.938 103 Q HN 0.646 nan 8.270 nan 0.000 0.414 104 A N 1.866 124.685 122.820 -0.001 0.000 1.863 104 A HA -0.290 4.030 4.320 0.000 0.000 0.218 104 A C 1.978 179.543 177.584 -0.033 0.000 1.233 104 A CA 2.087 54.077 52.037 -0.077 0.000 0.655 104 A CB -1.215 17.662 19.000 -0.204 0.000 0.839 104 A HN 0.472 nan 8.150 nan 0.000 0.454 105 H N -0.319 118.828 119.070 0.128 0.000 2.265 105 H HA -0.130 4.426 4.556 0.000 0.000 0.295 105 H C 2.239 177.683 175.328 0.192 0.000 1.084 105 H CA 1.863 58.058 56.048 0.244 0.000 1.261 105 H CB -0.812 29.098 29.762 0.246 0.000 1.360 105 H HN 0.426 nan 8.280 nan 0.000 0.487 106 L N 0.220 121.577 121.223 0.223 0.000 2.021 106 L HA -0.270 4.070 4.340 0.000 0.000 0.215 106 L C 2.949 179.875 176.870 0.095 0.000 1.074 106 L CA 1.265 56.161 54.840 0.094 0.000 0.760 106 L CB -0.633 41.429 42.059 0.003 0.000 0.889 106 L HN 0.262 nan 8.230 nan 0.000 0.433 107 A N -0.185 122.689 122.820 0.089 0.000 1.858 107 A HA -0.201 4.119 4.320 0.000 0.000 0.216 107 A C 2.538 180.185 177.584 0.106 0.000 1.190 107 A CA 1.933 54.013 52.037 0.073 0.000 0.617 107 A CB -0.845 18.182 19.000 0.045 0.000 0.827 107 A HN 0.430 nan 8.150 nan 0.000 0.443 108 A N -0.871 122.032 122.820 0.138 0.000 1.908 108 A HA -0.075 4.245 4.320 0.000 0.000 0.218 108 A C 2.129 179.890 177.584 0.296 0.000 1.181 108 A CA 1.811 53.958 52.037 0.183 0.000 0.627 108 A CB -0.616 18.473 19.000 0.147 0.000 0.818 108 A HN 0.530 nan 8.150 nan 0.000 0.445 109 L N 0.202 121.626 121.223 0.334 0.000 2.083 109 L HA -0.152 4.188 4.340 0.000 0.000 0.209 109 L C 2.057 179.075 176.870 0.246 0.000 1.083 109 L CA 2.365 57.380 54.840 0.291 0.000 0.752 109 L CB -0.605 41.580 42.059 0.209 0.000 0.899 109 L HN 0.522 nan 8.230 nan 0.000 0.433 110 D N -0.634 119.860 120.400 0.156 0.000 2.126 110 D HA -0.247 4.393 4.640 0.000 0.000 0.190 110 D C 2.059 178.463 176.300 0.174 0.000 1.001 110 D CA 1.806 55.882 54.000 0.126 0.000 0.841 110 D CB -0.082 40.767 40.800 0.082 0.000 0.949 110 D HN 0.207 nan 8.370 nan 0.000 0.446 111 L N 0.085 121.396 121.223 0.147 0.000 2.046 111 L HA -0.123 4.217 4.340 0.000 0.000 0.208 111 L C 2.752 179.690 176.870 0.114 0.000 1.077 111 L CA 0.871 55.784 54.840 0.121 0.000 0.747 111 L CB -1.006 41.109 42.059 0.095 0.000 0.896 111 L HN 0.038 nan 8.230 nan 0.000 0.432 112 V N -1.775 118.215 119.914 0.127 0.000 2.332 112 V HA -0.338 3.782 4.120 0.000 0.000 0.248 112 V C 2.288 178.382 176.094 -0.001 0.000 1.055 112 V CA 1.723 64.025 62.300 0.002 0.000 1.038 112 V CB -0.970 30.866 31.823 0.022 0.000 0.651 112 V HN 0.311 nan 8.190 nan 0.000 0.450 113 Y N 0.945 121.260 120.300 0.024 0.000 2.352 113 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 113 Y C 2.450 178.392 175.900 0.070 0.000 1.136 113 Y CA 1.358 59.498 58.100 0.067 0.000 1.227 113 Y CB -0.687 37.857 38.460 0.139 0.000 0.991 113 Y HN 0.306 nan 8.280 nan 0.000 0.545 114 N N -0.384 118.430 118.700 0.190 0.000 2.025 114 N HA -0.156 4.584 4.740 0.000 0.000 0.194 114 N C 2.192 177.764 175.510 0.102 0.000 1.044 114 N CA 1.711 54.842 53.050 0.136 0.000 0.851 114 N CB -1.018 37.538 38.487 0.114 0.000 1.036 114 N HN 0.361 nan 8.380 nan 0.000 0.422 115 G N -0.376 108.472 108.800 0.079 0.000 2.498 115 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 115 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 115 G C 1.399 176.372 174.900 0.122 0.000 1.119 115 G CA 0.685 45.853 45.100 0.112 0.000 0.766 115 G HN 0.200 nan 8.290 nan 0.000 0.552 116 V N 0.608 120.538 119.914 0.025 0.000 2.575 116 V HA 0.076 4.196 4.120 0.000 0.000 0.242 116 V C 2.642 178.772 176.094 0.060 0.000 1.045 116 V CA 0.697 63.010 62.300 0.021 0.000 1.065 116 V CB -0.123 31.606 31.823 -0.157 0.000 0.717 116 V HN 0.351 nan 8.190 nan 0.000 0.467 117 I N 0.039 120.653 120.570 0.073 0.000 2.315 117 I HA -0.195 3.975 4.170 0.000 0.000 0.248 117 I C 2.515 178.678 176.117 0.077 0.000 1.117 117 I CA 1.547 62.904 61.300 0.094 0.000 1.404 117 I CB -0.269 37.808 38.000 0.128 0.000 1.071 117 I HN 0.380 nan 8.210 nan 0.000 0.419 118 E N 1.308 121.556 120.200 0.080 0.000 2.017 118 E HA -0.264 4.086 4.350 0.000 0.000 0.193 118 E C 1.683 178.317 176.600 0.057 0.000 0.997 118 E CA 1.818 58.258 56.400 0.068 0.000 0.804 118 E CB 0.039 29.785 29.700 0.077 0.000 0.757 118 E HN 0.354 nan 8.360 nan 0.000 0.448 119 D N -0.608 119.836 120.400 0.073 0.000 2.190 119 D HA -0.155 4.485 4.640 0.000 0.000 0.200 119 D C 1.800 178.112 176.300 0.021 0.000 0.992 119 D CA 1.580 55.611 54.000 0.052 0.000 0.854 119 D CB -0.151 40.698 40.800 0.082 0.000 0.936 119 D HN 0.147 nan 8.370 nan 0.000 0.462 120 T N 0.062 114.633 114.554 0.030 0.000 2.668 120 T HA -0.082 4.268 4.350 0.000 0.000 0.262 120 T C 1.908 176.610 174.700 0.003 0.000 1.045 120 T CA 0.613 62.719 62.100 0.011 0.000 1.152 120 T CB -0.000 68.892 68.868 0.040 0.000 0.864 120 T HN 0.052 nan 8.240 nan 0.000 0.419 121 R N 1.351 121.861 120.500 0.018 0.000 2.112 121 R HA -0.164 4.176 4.340 0.000 0.000 0.242 121 R C 2.920 179.221 176.300 0.002 0.000 1.137 121 R CA 2.299 58.406 56.100 0.012 0.000 0.944 121 R CB -1.019 29.294 30.300 0.022 0.000 0.857 121 R HN 0.516 nan 8.270 nan 0.000 0.435 122 K N 0.693 121.096 120.400 0.005 0.000 2.032 122 K HA -0.110 4.210 4.320 0.000 0.000 0.209 122 K C 2.254 178.846 176.600 -0.013 0.000 1.048 122 K CA 2.054 58.340 56.287 -0.002 0.000 0.927 122 K CB -1.079 31.422 32.500 0.002 0.000 0.712 122 K HN 0.251 nan 8.250 nan 0.000 0.441 123 S N 0.369 116.056 115.700 -0.020 0.000 2.442 123 S HA -0.008 4.462 4.470 0.000 0.000 0.236 123 S C 1.947 176.525 174.600 -0.036 0.000 1.007 123 S CA 1.237 59.416 58.200 -0.034 0.000 0.965 123 S CB -0.442 62.729 63.200 -0.049 0.000 0.773 123 S HN 0.504 nan 8.310 nan 0.000 0.504 124 I N 0.785 121.337 120.570 -0.031 0.000 2.206 124 I HA -0.110 4.060 4.170 0.000 0.000 0.239 124 I C 2.617 178.720 176.117 -0.023 0.000 1.078 124 I CA 1.143 62.423 61.300 -0.032 0.000 1.367 124 I CB -0.458 37.525 38.000 -0.028 0.000 1.078 124 I HN 0.210 nan 8.210 nan 0.000 0.413 125 E N 1.598 121.788 120.200 -0.016 0.000 2.114 125 E HA -0.299 4.051 4.350 0.000 0.000 0.199 125 E C 2.089 178.680 176.600 -0.014 0.000 1.008 125 E CA 1.696 58.089 56.400 -0.012 0.000 0.810 125 E CB -0.101 29.595 29.700 -0.008 0.000 0.739 125 E HN 0.187 nan 8.360 nan 0.000 0.456 126 K N -0.524 119.866 120.400 -0.017 0.000 2.283 126 K HA -0.046 4.274 4.320 0.000 0.000 0.202 126 K C 1.820 178.409 176.600 -0.020 0.000 1.048 126 K CA 0.785 57.062 56.287 -0.018 0.000 0.948 126 K CB 0.018 32.505 32.500 -0.021 0.000 0.742 126 K HN 0.211 nan 8.250 nan 0.000 0.458 127 L N 0.030 121.239 121.223 -0.023 0.000 2.270 127 L HA -0.039 4.301 4.340 0.000 0.000 0.210 127 L C 2.085 178.945 176.870 -0.018 0.000 1.104 127 L CA 0.538 55.364 54.840 -0.023 0.000 0.804 127 L CB -0.126 41.915 42.059 -0.031 0.000 0.937 127 L HN 0.234 nan 8.230 nan 0.000 0.450 128 E N 0.387 120.577 120.200 -0.016 0.000 2.333 128 E HA -0.255 4.095 4.350 0.000 0.000 0.200 128 E C 1.172 177.766 176.600 -0.010 0.000 1.010 128 E CA 1.343 57.735 56.400 -0.013 0.000 0.841 128 E CB 0.191 29.885 29.700 -0.011 0.000 0.757 128 E HN 0.457 nan 8.360 nan 0.000 0.508 129 D N -0.815 119.579 120.400 -0.011 0.000 2.355 129 D HA 0.030 4.670 4.640 0.000 0.000 0.206 129 D C 1.716 178.010 176.300 -0.009 0.000 1.010 129 D CA 0.221 54.216 54.000 -0.009 0.000 0.875 129 D CB 0.329 41.123 40.800 -0.009 0.000 0.966 129 D HN 0.265 nan 8.370 nan 0.000 0.512 130 L N 0.110 121.326 121.223 -0.011 0.000 2.042 130 L HA 0.093 4.433 4.340 0.000 0.000 0.204 130 L C 0.597 177.462 176.870 -0.008 0.000 1.130 130 L CA 0.619 55.452 54.840 -0.010 0.000 0.779 130 L CB -0.038 42.013 42.059 -0.014 0.000 0.918 130 L HN -0.152 nan 8.230 nan 0.000 0.450 131 D N -1.058 119.336 120.400 -0.009 0.000 2.542 131 D HA 0.270 4.910 4.640 0.000 0.000 0.252 131 D C 0.513 176.808 176.300 -0.009 0.000 1.222 131 D CA -0.290 53.706 54.000 -0.006 0.000 0.895 131 D CB 1.503 42.301 40.800 -0.003 0.000 1.207 131 D HN 0.051 nan 8.370 nan 0.000 0.558 132 L N 2.867 124.086 121.223 -0.006 0.000 2.131 132 L HA -0.115 4.225 4.340 0.000 0.000 0.210 132 L C 2.124 178.990 176.870 -0.007 0.000 1.092 132 L CA 0.716 55.552 54.840 -0.007 0.000 0.759 132 L CB -0.157 41.900 42.059 -0.004 0.000 0.903 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 V N -1.218 118.695 119.914 -0.002 0.000 2.237 133 V HA -0.273 3.847 4.120 0.000 0.000 0.245 133 V C 2.292 178.382 176.094 -0.007 0.000 1.046 133 V CA 2.054 64.354 62.300 0.001 0.000 1.007 133 V CB -0.543 31.285 31.823 0.009 0.000 0.638 133 V HN 0.365 nan 8.190 nan 0.000 0.445 134 S N -0.950 114.744 115.700 -0.009 0.000 2.571 134 S HA -0.196 4.274 4.470 0.000 0.000 0.245 134 S C 1.668 176.241 174.600 -0.046 0.000 0.976 134 S CA 1.131 59.317 58.200 -0.022 0.000 0.954 134 S CB -0.263 62.926 63.200 -0.018 0.000 0.756 134 S HN 0.655 nan 8.310 nan 0.000 0.535 135 Q N 0.872 120.649 119.800 -0.038 0.000 2.389 135 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 135 Q C 1.624 177.592 176.000 -0.053 0.000 0.967 135 Q CA 0.668 56.443 55.803 -0.047 0.000 0.863 135 Q CB -0.216 28.504 28.738 -0.030 0.000 0.987 135 Q HN 0.356 nan 8.270 nan 0.000 0.557 136 D N 0.650 121.032 120.400 -0.030 0.000 2.203 136 D HA -0.224 4.416 4.640 0.000 0.000 0.199 136 D C 1.959 178.240 176.300 -0.032 0.000 0.997 136 D CA 1.122 55.110 54.000 -0.019 0.000 0.863 136 D CB -0.126 40.674 40.800 -0.000 0.000 0.928 136 D HN 0.281 nan 8.370 nan 0.000 0.458 137 L N -0.435 120.757 121.223 -0.052 0.000 1.961 137 L HA -0.149 4.191 4.340 0.000 0.000 0.210 137 L C 2.245 178.926 176.870 -0.315 0.000 1.072 137 L CA 0.961 55.746 54.840 -0.092 0.000 0.749 137 L CB -0.316 41.706 42.059 -0.062 0.000 0.889 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 L N -0.002 121.024 121.223 -0.328 0.000 2.079 138 L HA -0.274 4.066 4.340 0.000 0.000 0.210 138 L C 2.536 179.256 176.870 -0.249 0.000 1.081 138 L CA 1.876 56.471 54.840 -0.409 0.000 0.752 138 L CB -0.878 41.055 42.059 -0.211 0.000 0.896 138 L HN 0.410 nan 8.230 nan 0.000 0.433 139 I N -0.349 120.144 120.570 -0.127 0.000 2.076 139 I HA -0.354 3.816 4.170 0.000 0.000 0.237 139 I C 2.751 178.856 176.117 -0.019 0.000 1.059 139 I CA 1.379 62.647 61.300 -0.052 0.000 1.317 139 I CB -0.531 37.453 38.000 -0.027 0.000 1.037 139 I HN 0.229 nan 8.210 nan 0.000 0.398 140 A N 0.441 123.265 122.820 0.008 0.000 1.923 140 A HA -0.350 3.970 4.320 0.000 0.000 0.222 140 A C 2.102 179.747 177.584 0.102 0.000 1.258 140 A CA 2.519 54.606 52.037 0.084 0.000 0.670 140 A CB -1.740 17.352 19.000 0.152 0.000 0.834 140 A HN 0.591 nan 8.150 nan 0.000 0.470 141 H N -0.947 117.988 119.070 -0.224 0.000 2.289 141 H HA -0.119 4.437 4.556 0.000 0.000 0.296 141 H C 2.619 177.822 175.328 -0.208 0.000 1.091 141 H CA 0.859 56.595 56.048 -0.520 0.000 1.274 141 H CB -0.224 29.104 29.762 -0.724 0.000 1.364 141 H HN 0.613 nan 8.280 nan 0.000 0.490 142 A N 1.300 124.143 122.820 0.039 0.000 1.884 142 A HA -0.249 4.071 4.320 0.000 0.000 0.219 142 A C 2.766 180.393 177.584 0.073 0.000 1.197 142 A CA 1.951 54.022 52.037 0.056 0.000 0.637 142 A CB -1.568 17.452 19.000 0.034 0.000 0.827 142 A HN 0.549 nan 8.150 nan 0.000 0.450 143 G N -0.981 107.854 108.800 0.059 0.000 2.556 143 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 143 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 143 G C 1.511 176.466 174.900 0.092 0.000 1.156 143 G CA 1.655 46.791 45.100 0.060 0.000 0.766 143 G HN 0.579 nan 8.290 nan 0.000 0.583 144 E N -0.697 119.581 120.200 0.130 0.000 2.122 144 E HA 0.100 4.450 4.350 0.000 0.000 0.190 144 E C 2.568 179.318 176.600 0.251 0.000 0.977 144 E CA -0.099 56.415 56.400 0.190 0.000 0.820 144 E CB -0.157 29.686 29.700 0.239 0.000 0.770 144 E HN 0.195 nan 8.360 nan 0.000 0.462 145 L N 1.146 122.505 121.223 0.227 0.000 1.970 145 L HA -0.183 4.157 4.340 0.000 0.000 0.212 145 L C 2.051 179.157 176.870 0.393 0.000 1.071 145 L CA 1.920 56.963 54.840 0.338 0.000 0.751 145 L CB -1.236 40.955 42.059 0.219 0.000 0.889 145 L HN 0.264 nan 8.230 nan 0.000 0.432 146 E N -0.593 119.756 120.200 0.249 0.000 2.097 146 E HA -0.271 4.079 4.350 0.000 0.000 0.196 146 E C 2.221 178.922 176.600 0.168 0.000 1.000 146 E CA 1.401 57.919 56.400 0.197 0.000 0.804 146 E CB -0.067 29.697 29.700 0.108 0.000 0.740 146 E HN 0.324 nan 8.360 nan 0.000 0.454 147 K N 0.517 120.997 120.400 0.133 0.000 1.991 147 K HA -0.201 4.119 4.320 0.000 0.000 0.212 147 K C 2.122 178.773 176.600 0.086 0.000 1.049 147 K CA 1.434 57.758 56.287 0.061 0.000 0.932 147 K CB -0.346 32.172 32.500 0.030 0.000 0.717 147 K HN 0.089 nan 8.250 nan 0.000 0.441 148 F N 2.322 122.317 119.950 0.075 0.000 2.120 148 F HA -0.290 4.237 4.527 0.000 0.000 0.300 148 F C 2.640 178.432 175.800 -0.012 0.000 1.095 148 F CA 2.150 60.230 58.000 0.135 0.000 1.249 148 F CB -0.385 38.694 39.000 0.131 0.000 0.995 148 F HN 0.263 nan 8.300 nan 0.000 0.480 149 Q N -0.472 119.351 119.800 0.039 0.000 2.077 149 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 149 Q C 2.199 178.137 176.000 -0.102 0.000 0.989 149 Q CA 2.379 58.109 55.803 -0.123 0.000 0.853 149 Q CB -0.874 27.934 28.738 0.118 0.000 0.907 149 Q HN 0.667 nan 8.270 nan 0.000 0.418 150 W N 0.631 121.813 121.300 -0.196 0.000 2.304 150 W HA -0.291 4.369 4.660 0.000 0.000 0.315 150 W C 1.550 177.962 176.519 -0.178 0.000 1.233 150 W CA 1.957 59.183 57.345 -0.198 0.000 1.261 150 W CB -0.847 28.452 29.460 -0.268 0.000 1.150 150 W HN 0.232 nan 8.180 nan 0.000 0.494 151 F N 0.346 120.048 119.950 -0.414 0.000 2.065 151 F HA -0.297 4.230 4.527 0.000 0.000 0.298 151 F C 2.489 177.981 175.800 -0.514 0.000 1.112 151 F CA 2.203 59.829 58.000 -0.623 0.000 1.212 151 F CB -1.559 37.074 39.000 -0.612 0.000 0.975 151 F HN -0.253 nan 8.300 nan 0.000 0.476 152 V N 0.174 119.826 119.914 -0.438 0.000 2.231 152 V HA -0.343 3.777 4.120 0.000 0.000 0.248 152 V C 2.461 178.458 176.094 -0.162 0.000 1.054 152 V CA 2.242 64.312 62.300 -0.384 0.000 1.015 152 V CB -0.786 30.803 31.823 -0.389 0.000 0.638 152 V HN 0.249 nan 8.190 nan 0.000 0.444 153 R N 0.259 120.676 120.500 -0.140 0.000 2.083 153 R HA -0.155 4.185 4.340 0.000 0.000 0.237 153 R C 2.414 178.664 176.300 -0.085 0.000 1.137 153 R CA 1.546 57.607 56.100 -0.065 0.000 0.951 153 R CB -0.791 29.507 30.300 -0.003 0.000 0.851 153 R HN 0.540 nan 8.270 nan 0.000 0.434 154 A N 0.546 123.224 122.820 -0.237 0.000 2.139 154 A HA -0.203 4.117 4.320 0.000 0.000 0.221 154 A C 1.289 178.760 177.584 -0.188 0.000 1.159 154 A CA 1.579 53.446 52.037 -0.283 0.000 0.662 154 A CB -0.613 18.015 19.000 -0.620 0.000 0.796 154 A HN 0.372 nan 8.150 nan 0.000 0.463 155 H N -1.253 117.706 119.070 -0.186 0.000 2.551 155 H HA 0.279 4.835 4.556 0.000 0.000 0.266 155 H C 1.291 176.575 175.328 -0.075 0.000 0.977 155 H CA 0.952 56.925 56.048 -0.124 0.000 1.163 155 H CB 0.112 29.801 29.762 -0.121 0.000 1.381 155 H HN 0.453 nan 8.280 nan 0.000 0.581 156 L N -0.702 120.540 121.223 0.030 0.000 2.731 156 L HA 0.205 4.545 4.340 0.000 0.000 0.240 156 L C 0.556 177.428 176.870 0.005 0.000 1.120 156 L CA -0.019 54.834 54.840 0.021 0.000 0.913 156 L CB 0.474 42.550 42.059 0.027 0.000 1.213 156 L HN 0.123 nan 8.230 nan 0.000 0.515 157 E N 0.201 120.395 120.200 -0.010 0.000 2.391 157 E HA 0.153 4.503 4.350 0.000 0.000 0.255 157 E C 0.036 176.632 176.600 -0.006 0.000 1.187 157 E CA -0.050 56.347 56.400 -0.004 0.000 0.941 157 E CB 1.284 30.983 29.700 -0.001 0.000 1.010 157 E HN 0.007 nan 8.360 nan 0.000 0.458 158 S N -0.634 115.067 115.700 0.001 0.000 2.638 158 S HA 0.404 4.874 4.470 0.000 0.000 0.256 158 S C 0.765 175.365 174.600 0.000 0.000 1.089 158 S CA 0.222 58.422 58.200 0.001 0.000 1.020 158 S CB 0.701 63.904 63.200 0.005 0.000 1.252 158 S HN 0.520 nan 8.310 nan 0.000 0.542 159 A N -0.580 122.241 122.820 0.003 0.000 2.239 159 A HA 0.527 4.847 4.320 0.000 0.000 0.209 159 A C 0.916 178.506 177.584 0.009 0.000 1.171 159 A CA 0.956 52.995 52.037 0.004 0.000 0.768 159 A CB -1.217 17.785 19.000 0.003 0.000 0.790 159 A HN 1.269 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.018 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925