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 3e1b_1_K DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.167 176.300 -0.222 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Y N 1.986 122.294 120.300 0.013 0.000 2.754 2 Y HA 0.426 4.976 4.550 0.000 0.000 0.349 2 Y C 1.045 176.952 175.900 0.011 0.000 1.179 2 Y CA 0.433 58.547 58.100 0.023 0.000 1.538 2 Y CB -0.253 38.216 38.460 0.014 0.000 1.200 2 Y HN 0.663 nan 8.280 nan 0.000 0.522 3 A N 3.882 126.771 122.820 0.116 0.000 2.526 3 A HA 0.071 4.392 4.320 0.000 0.000 0.267 3 A C 1.135 178.788 177.584 0.114 0.000 1.095 3 A CA -0.150 51.914 52.037 0.046 0.000 0.775 3 A CB 0.034 18.961 19.000 -0.121 0.000 1.036 3 A HN 0.828 nan 8.150 nan 0.000 0.510 4 V N 4.662 124.629 119.914 0.089 0.000 3.305 4 V HA -0.020 4.100 4.120 0.000 0.000 0.269 4 V C 0.888 177.022 176.094 0.067 0.000 1.157 4 V CA 0.390 62.726 62.300 0.060 0.000 1.157 4 V CB -1.437 30.398 31.823 0.021 0.000 0.772 4 V HN 0.735 nan 8.190 nan 0.000 0.498 5 F N 0.528 120.444 119.950 -0.057 0.000 2.635 5 F HA -0.061 4.467 4.527 0.000 0.000 0.379 5 F C 1.340 177.125 175.800 -0.024 0.000 1.094 5 F CA 1.190 59.153 58.000 -0.061 0.000 1.300 5 F CB 0.632 39.555 39.000 -0.128 0.000 1.035 5 F HN 0.197 nan 8.300 nan 0.000 0.581 6 Q N 1.919 121.294 119.800 -0.708 0.000 2.581 6 Q HA 0.090 4.430 4.340 0.000 0.000 0.222 6 Q C 0.434 176.064 176.000 -0.616 0.000 0.904 6 Q CA 0.152 55.677 55.803 -0.464 0.000 0.923 6 Q CB 0.175 28.758 28.738 -0.258 0.000 1.117 6 Q HN 0.595 nan 8.270 nan 0.000 0.618 7 S N 1.669 116.828 115.700 -0.900 0.000 3.205 7 S HA 0.085 4.555 4.470 0.000 0.000 0.381 7 S C 0.947 175.475 174.600 -0.120 0.000 1.122 7 S CA 0.800 58.745 58.200 -0.426 0.000 1.485 7 S CB -0.718 62.268 63.200 -0.355 0.000 1.058 7 S HN 0.687 nan 8.310 nan 0.000 0.570 8 G N 2.765 111.534 108.800 -0.051 0.000 2.187 8 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 8 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 8 G C 0.523 175.490 174.900 0.111 0.000 1.000 8 G CA 0.211 45.325 45.100 0.024 0.000 0.718 8 G HN 1.165 nan 8.290 nan 0.000 0.519 9 G N -0.471 108.434 108.800 0.175 0.000 4.213 9 G HA2 0.391 4.352 3.960 0.000 0.000 0.274 9 G HA3 0.391 4.352 3.960 0.000 0.000 0.274 9 G C 1.007 176.052 174.900 0.242 0.000 1.033 9 G CA 0.852 46.117 45.100 0.275 0.000 0.822 9 G HN 0.837 nan 8.290 nan 0.000 0.432 10 K N 0.439 120.908 120.400 0.115 0.000 2.442 10 K HA -0.135 4.185 4.320 0.000 0.000 0.199 10 K C 1.751 178.420 176.600 0.116 0.000 1.044 10 K CA 1.293 57.633 56.287 0.088 0.000 0.941 10 K CB -0.041 32.466 32.500 0.012 0.000 0.759 10 K HN 0.394 nan 8.250 nan 0.000 0.472 11 Q N 0.575 120.445 119.800 0.117 0.000 2.291 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 11 Q C 1.488 177.578 176.000 0.150 0.000 0.976 11 Q CA 1.029 56.895 55.803 0.105 0.000 0.875 11 Q CB -0.119 28.661 28.738 0.071 0.000 0.927 11 Q HN 0.511 nan 8.270 nan 0.000 0.450 12 H N 0.383 119.512 119.070 0.100 0.000 2.568 12 H HA -0.019 4.537 4.556 0.000 0.000 0.275 12 H C 1.565 176.958 175.328 0.108 0.000 1.028 12 H CA 0.750 56.856 56.048 0.098 0.000 1.173 12 H CB 0.102 29.939 29.762 0.125 0.000 1.335 12 H HN 0.158 nan 8.280 nan 0.000 0.614 13 R N 0.938 121.590 120.500 0.253 0.000 2.139 13 R HA -0.113 4.228 4.340 0.000 0.000 0.243 13 R C 0.907 177.392 176.300 0.308 0.000 1.145 13 R CA 1.018 57.252 56.100 0.225 0.000 0.976 13 R CB -1.039 29.352 30.300 0.152 0.000 0.866 13 R HN 0.192 nan 8.270 nan 0.000 0.449 14 V N -1.241 118.831 119.914 0.263 0.000 3.083 14 V HA -0.072 4.048 4.120 0.000 0.000 0.303 14 V C 1.360 177.487 176.094 0.055 0.000 1.151 14 V CA 0.788 63.222 62.300 0.223 0.000 1.275 14 V CB 0.800 32.688 31.823 0.109 0.000 0.950 14 V HN 0.309 nan 8.190 nan 0.000 0.506 15 S N 1.487 117.039 115.700 -0.247 0.000 2.382 15 S HA -0.122 4.348 4.470 0.000 0.000 0.228 15 S C 1.413 175.897 174.600 -0.193 0.000 1.027 15 S CA 2.006 59.899 58.200 -0.511 0.000 0.991 15 S CB -0.224 62.649 63.200 -0.544 0.000 0.823 15 S HN 0.968 nan 8.310 nan 0.000 0.469 16 E N -1.618 118.523 120.200 -0.099 0.000 2.645 16 E HA 0.445 4.796 4.350 0.000 0.000 0.198 16 E C 1.445 178.006 176.600 -0.065 0.000 1.091 16 E CA 0.362 56.727 56.400 -0.058 0.000 1.096 16 E CB -0.103 29.561 29.700 -0.060 0.000 2.013 16 E HN 0.423 nan 8.360 nan 0.000 0.537 17 G N 1.338 110.095 108.800 -0.072 0.000 3.597 17 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 17 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 17 G C -0.403 174.442 174.900 -0.092 0.000 1.792 17 G CA -0.136 44.896 45.100 -0.113 0.000 1.219 17 G HN 0.219 nan 8.290 nan 0.000 0.577 18 Q N 1.736 121.473 119.800 -0.106 0.000 2.286 18 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 18 Q C -0.666 175.200 176.000 -0.222 0.000 0.941 18 Q CA 0.358 56.060 55.803 -0.168 0.000 0.912 18 Q CB 1.182 29.860 28.738 -0.100 0.000 1.192 18 Q HN 0.432 nan 8.270 nan 0.000 0.410 19 T N 1.533 115.821 114.554 -0.442 0.000 2.829 19 T HA 0.381 4.731 4.350 0.000 0.000 0.280 19 T C -0.067 174.466 174.700 -0.280 0.000 0.999 19 T CA -0.816 61.060 62.100 -0.374 0.000 0.983 19 T CB 1.254 69.869 68.868 -0.420 0.000 0.968 19 T HN 0.485 nan 8.240 nan 0.000 0.446 20 V N 2.234 122.106 119.914 -0.069 0.000 3.051 20 V HA 0.611 4.731 4.120 0.000 0.000 0.306 20 V C 0.028 176.201 176.094 0.132 0.000 1.083 20 V CA -0.493 61.825 62.300 0.030 0.000 1.104 20 V CB 0.316 32.158 31.823 0.033 0.000 1.027 20 V HN 0.840 nan 8.190 nan 0.000 0.483 21 R N 2.499 123.075 120.500 0.126 0.000 2.950 21 R HA 0.677 5.018 4.340 0.000 0.000 0.253 21 R C -0.344 176.008 176.300 0.087 0.000 1.168 21 R CA -0.965 55.221 56.100 0.144 0.000 1.014 21 R CB 1.523 31.833 30.300 0.016 0.000 1.228 21 R HN 0.946 nan 8.270 nan 0.000 0.487 22 L N -0.275 121.006 121.223 0.098 0.000 2.479 22 L HA 0.182 4.522 4.340 0.000 0.000 0.270 22 L C 0.376 177.259 176.870 0.022 0.000 1.236 22 L CA -0.243 54.621 54.840 0.040 0.000 0.823 22 L CB 0.374 42.467 42.059 0.057 0.000 1.098 22 L HN 0.747 nan 8.230 nan 0.000 0.500 23 E N 0.001 120.199 120.200 -0.004 0.000 2.451 23 E HA 0.134 4.484 4.350 0.000 0.000 0.194 23 E C 0.161 176.757 176.600 -0.005 0.000 1.027 23 E CA -0.278 56.124 56.400 0.003 0.000 0.914 23 E CB -0.233 29.481 29.700 0.024 0.000 1.054 23 E HN 0.713 nan 8.360 nan 0.000 0.461 24 K N -1.220 119.179 120.400 -0.002 0.000 2.314 24 K HA -0.327 3.993 4.320 0.000 0.000 0.462 24 K C 0.357 176.956 176.600 -0.002 0.000 1.492 24 K CA 1.116 57.405 56.287 0.004 0.000 1.069 24 K CB -0.815 31.700 32.500 0.024 0.000 1.481 24 K HN 0.157 nan 8.250 nan 0.000 0.850 25 L N 0.562 121.788 121.223 0.006 0.000 2.179 25 L HA 0.004 4.344 4.340 0.000 0.000 0.208 25 L C 0.656 177.536 176.870 0.016 0.000 1.096 25 L CA 2.173 57.020 54.840 0.011 0.000 0.779 25 L CB -0.598 41.468 42.059 0.013 0.000 0.922 25 L HN 0.828 nan 8.230 nan 0.000 0.443 26 D N -1.738 118.667 120.400 0.007 0.000 2.666 26 D HA 0.089 4.730 4.640 0.000 0.000 0.252 26 D C 0.288 176.566 176.300 -0.036 0.000 1.143 26 D CA -0.880 53.120 54.000 0.001 0.000 1.096 26 D CB 0.108 40.916 40.800 0.013 0.000 1.260 26 D HN -0.121 nan 8.370 nan 0.000 0.633 27 I N 0.495 121.038 120.570 -0.045 0.000 2.978 27 I HA 0.074 4.244 4.170 0.000 0.000 0.293 27 I C -0.126 175.801 176.117 -0.317 0.000 1.218 27 I CA 0.612 61.850 61.300 -0.103 0.000 1.393 27 I CB -0.708 37.270 38.000 -0.036 0.000 1.394 27 I HN 0.586 nan 8.210 nan 0.000 0.541 28 A N 5.038 127.587 122.820 -0.452 0.000 2.674 28 A HA 0.168 4.488 4.320 0.000 0.000 0.274 28 A C 1.021 178.308 177.584 -0.494 0.000 1.065 28 A CA 0.192 51.812 52.037 -0.694 0.000 0.978 28 A CB 0.195 19.050 19.000 -0.241 0.000 1.242 28 A HN 0.684 nan 8.150 nan 0.000 0.583 29 T N -1.057 113.331 114.554 -0.276 0.000 3.231 29 T HA 0.279 4.630 4.350 0.000 0.000 0.292 29 T C 1.129 175.908 174.700 0.131 0.000 1.001 29 T CA 0.822 62.931 62.100 0.015 0.000 0.920 29 T CB -0.232 68.650 68.868 0.024 0.000 1.140 29 T HN 0.400 nan 8.240 nan 0.000 0.525 30 G N 0.685 109.665 108.800 0.300 0.000 3.327 30 G HA2 0.288 4.248 3.960 0.000 0.000 0.240 30 G HA3 0.288 4.248 3.960 0.000 0.000 0.240 30 G C 0.518 175.536 174.900 0.197 0.000 1.222 30 G CA 0.596 45.871 45.100 0.292 0.000 0.871 30 G HN 0.630 nan 8.290 nan 0.000 0.525 31 E N -1.625 118.663 120.200 0.147 0.000 3.979 31 E HA -0.297 4.053 4.350 0.000 0.000 0.208 31 E C 0.490 176.858 176.600 -0.386 0.000 1.230 31 E CA 1.992 58.364 56.400 -0.047 0.000 2.178 31 E CB -1.257 28.426 29.700 -0.029 0.000 1.846 31 E HN 0.407 nan 8.360 nan 0.000 0.311 32 T N -1.507 112.853 114.554 -0.323 0.000 2.903 32 T HA 0.554 4.904 4.350 0.000 0.000 0.299 32 T C 0.153 174.730 174.700 -0.205 0.000 1.093 32 T CA -0.174 61.727 62.100 -0.330 0.000 1.002 32 T CB 2.016 70.777 68.868 -0.178 0.000 1.127 32 T HN 0.254 nan 8.240 nan 0.000 0.488 33 V N 2.878 122.680 119.914 -0.187 0.000 3.427 33 V HA 0.304 4.424 4.120 0.000 0.000 0.305 33 V C 1.316 177.447 176.094 0.062 0.000 1.412 33 V CA -0.155 62.152 62.300 0.012 0.000 1.086 33 V CB -0.469 31.455 31.823 0.169 0.000 0.964 33 V HN 0.960 nan 8.190 nan 0.000 0.439 34 E N 0.320 120.487 120.200 -0.054 0.000 4.537 34 E HA -0.315 4.036 4.350 0.000 0.000 0.247 34 E C 0.561 177.171 176.600 0.016 0.000 0.792 34 E CA 2.104 58.492 56.400 -0.020 0.000 1.356 34 E CB -1.405 28.310 29.700 0.026 0.000 1.709 34 E HN 0.777 nan 8.360 nan 0.000 0.385 35 F N 0.124 120.057 119.950 -0.028 0.000 2.480 35 F HA 0.476 5.003 4.527 0.000 0.000 0.319 35 F C 0.454 176.238 175.800 -0.026 0.000 1.230 35 F CA -0.250 57.738 58.000 -0.021 0.000 1.285 35 F CB 0.628 39.622 39.000 -0.010 0.000 1.208 35 F HN -0.042 nan 8.300 nan 0.000 0.579 36 A N 1.981 124.769 122.820 -0.053 0.000 2.285 36 A HA 0.329 4.649 4.320 0.000 0.000 0.310 36 A C 0.624 178.215 177.584 0.012 0.000 1.266 36 A CA -0.673 51.301 52.037 -0.105 0.000 0.832 36 A CB 0.469 19.446 19.000 -0.038 0.000 1.163 36 A HN 0.872 nan 8.150 nan 0.000 0.499 37 E N 0.673 120.844 120.200 -0.048 0.000 2.338 37 E HA -0.056 4.294 4.350 0.000 0.000 0.197 37 E C 0.580 177.222 176.600 0.071 0.000 1.007 37 E CA 1.378 57.823 56.400 0.074 0.000 0.849 37 E CB -0.147 29.574 29.700 0.034 0.000 0.774 37 E HN 0.729 nan 8.360 nan 0.000 0.506 38 V N -3.221 116.715 119.914 0.036 0.000 3.114 38 V HA 0.432 4.552 4.120 0.000 0.000 0.308 38 V C 0.222 176.329 176.094 0.021 0.000 1.168 38 V CA -0.891 61.428 62.300 0.031 0.000 1.015 38 V CB 2.115 33.956 31.823 0.029 0.000 1.050 38 V HN -0.054 nan 8.190 nan 0.000 0.433 39 L N 0.975 122.208 121.223 0.017 0.000 3.503 39 L HA 0.398 4.738 4.340 0.000 0.000 0.327 39 L C 1.490 178.361 176.870 0.002 0.000 1.108 39 L CA 0.142 54.989 54.840 0.011 0.000 1.214 39 L CB 0.724 42.791 42.059 0.014 0.000 1.806 39 L HN 0.757 nan 8.230 nan 0.000 0.610 40 M N 1.999 121.595 119.600 -0.006 0.000 2.915 40 M HA 0.007 4.487 4.480 0.000 0.000 0.206 40 M C 1.607 177.887 176.300 -0.034 0.000 1.271 40 M CA 0.187 55.471 55.300 -0.027 0.000 1.122 40 M CB 0.116 32.696 32.600 -0.034 0.000 1.655 40 M HN 0.257 nan 8.290 nan 0.000 0.434 41 I N -1.225 119.340 120.570 -0.008 0.000 2.394 41 I HA 0.185 4.355 4.170 0.000 0.000 0.251 41 I C 0.579 176.701 176.117 0.009 0.000 1.136 41 I CA 1.068 62.377 61.300 0.016 0.000 1.425 41 I CB -1.733 36.295 38.000 0.047 0.000 1.079 41 I HN 0.308 nan 8.210 nan 0.000 0.425 42 A N -0.051 122.755 122.820 -0.024 0.000 2.441 42 A HA 0.516 4.836 4.320 0.000 0.000 0.295 42 A C -0.204 177.342 177.584 -0.064 0.000 0.992 42 A CA 0.121 52.116 52.037 -0.069 0.000 0.603 42 A CB -0.152 18.819 19.000 -0.048 0.000 1.385 42 A HN 0.227 nan 8.150 nan 0.000 0.470 43 N N -1.966 116.680 118.700 -0.090 0.000 2.836 43 N HA 0.176 4.917 4.740 0.000 0.000 0.311 43 N C 1.603 177.075 175.510 -0.062 0.000 0.752 43 N CA 1.482 54.498 53.050 -0.057 0.000 1.351 43 N CB -0.337 38.116 38.487 -0.057 0.000 1.334 43 N HN 1.011 nan 8.380 nan 0.000 1.396 44 G N 0.522 109.276 108.800 -0.076 0.000 2.442 44 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 44 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 44 G C 0.891 175.730 174.900 -0.101 0.000 1.141 44 G CA 1.020 46.082 45.100 -0.064 0.000 0.763 44 G HN 0.493 nan 8.290 nan 0.000 0.554 45 E N 0.217 120.299 120.200 -0.197 0.000 2.515 45 E HA 0.031 4.381 4.350 0.000 0.000 0.201 45 E C 1.701 178.155 176.600 -0.244 0.000 1.071 45 E CA 0.950 57.148 56.400 -0.336 0.000 0.880 45 E CB 0.061 29.335 29.700 -0.710 0.000 0.828 45 E HN 0.904 nan 8.360 nan 0.000 0.540 46 E N -1.640 118.511 120.200 -0.081 0.000 2.702 46 E HA 0.151 4.501 4.350 0.000 0.000 0.225 46 E C 0.112 176.728 176.600 0.027 0.000 0.942 46 E CA -0.199 56.225 56.400 0.040 0.000 1.210 46 E CB 0.759 30.539 29.700 0.134 0.000 1.143 46 E HN -0.041 nan 8.360 nan 0.000 0.544 47 V N 1.905 121.820 119.914 0.001 0.000 3.166 47 V HA 0.226 4.347 4.120 0.000 0.000 0.317 47 V C 0.312 176.407 176.094 0.001 0.000 1.136 47 V CA -0.770 61.532 62.300 0.004 0.000 1.035 47 V CB 1.948 33.771 31.823 0.000 0.000 1.110 47 V HN 0.329 nan 8.190 nan 0.000 0.450 48 K N 1.787 122.189 120.400 0.004 0.000 2.611 48 K HA 0.175 4.495 4.320 0.000 0.000 0.193 48 K C -0.226 176.375 176.600 0.003 0.000 1.026 48 K CA 0.890 57.180 56.287 0.005 0.000 1.063 48 K CB -0.257 32.247 32.500 0.006 0.000 0.839 48 K HN 0.502 nan 8.250 nan 0.000 0.505 49 I N 1.702 122.272 120.570 0.000 0.000 2.563 49 I HA 0.198 4.368 4.170 0.000 0.000 0.276 49 I C -0.156 175.959 176.117 -0.003 0.000 1.074 49 I CA -0.917 60.384 61.300 0.001 0.000 1.124 49 I CB 1.786 39.789 38.000 0.004 0.000 1.225 49 I HN 0.101 nan 8.210 nan 0.000 0.482 50 G N 4.442 113.240 108.800 -0.004 0.000 2.380 50 G HA2 0.465 4.425 3.960 0.000 0.000 0.262 50 G HA3 0.465 4.425 3.960 0.000 0.000 0.262 50 G C -0.837 174.064 174.900 0.003 0.000 1.243 50 G CA -0.126 44.968 45.100 -0.010 0.000 0.865 50 G HN 0.342 nan 8.290 nan 0.000 0.513 51 V N 4.290 124.207 119.914 0.005 0.000 2.932 51 V HA 0.593 4.713 4.120 0.000 0.000 0.307 51 V C -1.912 174.206 176.094 0.041 0.000 1.147 51 V CA -1.797 60.526 62.300 0.040 0.000 0.951 51 V CB 2.786 34.660 31.823 0.085 0.000 1.031 51 V HN 0.635 nan 8.190 nan 0.000 0.426 52 P HA 0.107 nan 4.420 nan 0.000 0.259 52 P C -0.452 176.929 177.300 0.135 0.000 1.307 52 P CA 0.645 63.781 63.100 0.059 0.000 0.768 52 P CB -0.465 31.267 31.700 0.052 0.000 1.199 53 F N -0.766 119.150 119.950 -0.057 0.000 2.629 53 F HA 0.380 4.907 4.527 0.000 0.000 0.316 53 F C -0.288 175.485 175.800 -0.045 0.000 1.081 53 F CA -1.222 56.753 58.000 -0.043 0.000 0.954 53 F CB 1.954 40.935 39.000 -0.031 0.000 1.337 53 F HN -0.511 nan 8.300 nan 0.000 0.474 54 V N 2.922 122.015 119.914 -1.370 0.000 2.135 54 V HA 0.110 4.230 4.120 0.000 0.000 0.287 54 V C -0.646 174.963 176.094 -0.807 0.000 1.607 54 V CA -0.042 61.744 62.300 -0.857 0.000 1.585 54 V CB -0.429 31.046 31.823 -0.579 0.000 1.470 54 V HN 0.542 nan 8.190 nan 0.000 0.513 55 D N 2.597 122.701 120.400 -0.493 0.000 2.638 55 D HA 0.539 5.179 4.640 0.000 0.000 0.245 55 D C 0.534 176.769 176.300 -0.108 0.000 1.176 55 D CA 0.900 54.787 54.000 -0.189 0.000 0.996 55 D CB 0.271 41.078 40.800 0.013 0.000 1.012 55 D HN 0.582 nan 8.370 nan 0.000 0.515 56 G N 0.116 108.845 108.800 -0.118 0.000 2.340 56 G HA2 0.434 4.394 3.960 0.000 0.000 0.282 56 G HA3 0.434 4.394 3.960 0.000 0.000 0.282 56 G C -0.567 174.290 174.900 -0.071 0.000 1.312 56 G CA -0.359 44.698 45.100 -0.071 0.000 0.942 56 G HN 0.523 nan 8.290 nan 0.000 0.495 57 G N -1.312 107.462 108.800 -0.042 0.000 2.460 57 G HA2 0.581 4.541 3.960 0.000 0.000 0.299 57 G HA3 0.581 4.541 3.960 0.000 0.000 0.299 57 G C -0.526 174.367 174.900 -0.011 0.000 1.592 57 G CA 0.523 45.606 45.100 -0.028 0.000 1.008 57 G HN 1.544 nan 8.290 nan 0.000 0.513 58 V N 5.393 125.305 119.914 -0.002 0.000 2.248 58 V HA 0.132 4.253 4.120 0.000 0.000 0.309 58 V C 1.353 177.455 176.094 0.013 0.000 1.722 58 V CA -0.124 62.180 62.300 0.007 0.000 1.693 58 V CB -1.366 30.464 31.823 0.011 0.000 1.470 58 V HN 0.782 nan 8.190 nan 0.000 0.518 59 I N 0.159 120.734 120.570 0.009 0.000 5.935 59 I HA -0.200 3.970 4.170 0.000 0.000 0.128 59 I C 0.345 176.468 176.117 0.010 0.000 1.817 59 I CA 0.893 62.199 61.300 0.009 0.000 2.060 59 I CB -2.187 35.818 38.000 0.008 0.000 3.409 59 I HN 0.543 nan 8.210 nan 0.000 0.176 60 K N 1.721 122.129 120.400 0.013 0.000 2.259 60 K HA 0.876 5.196 4.320 0.000 0.000 0.252 60 K C -0.435 176.168 176.600 0.006 0.000 0.936 60 K CA 0.078 56.371 56.287 0.010 0.000 0.810 60 K CB 2.296 34.806 32.500 0.017 0.000 1.143 60 K HN 0.242 nan 8.250 nan 0.000 0.427 61 A N 2.319 125.137 122.820 -0.004 0.000 2.346 61 A HA 0.559 4.879 4.320 0.000 0.000 0.313 61 A C -1.210 176.354 177.584 -0.034 0.000 1.140 61 A CA -0.642 51.388 52.037 -0.011 0.000 0.826 61 A CB 0.985 19.983 19.000 -0.005 0.000 1.332 61 A HN 0.757 nan 8.150 nan 0.000 0.457 62 E N 0.827 120.996 120.200 -0.051 0.000 2.109 62 E HA 0.432 4.782 4.350 0.000 0.000 0.278 62 E C -0.852 175.666 176.600 -0.137 0.000 0.954 62 E CA -0.450 55.896 56.400 -0.091 0.000 0.779 62 E CB 1.346 30.987 29.700 -0.098 0.000 1.093 62 E HN 0.525 nan 8.360 nan 0.000 0.401 63 V N 4.633 124.458 119.914 -0.150 0.000 2.963 63 V HA 0.025 4.146 4.120 0.000 0.000 0.306 63 V C -0.143 175.786 176.094 -0.276 0.000 1.077 63 V CA -0.097 62.082 62.300 -0.202 0.000 1.124 63 V CB 1.439 33.167 31.823 -0.159 0.000 0.987 63 V HN 0.509 nan 8.190 nan 0.000 0.487 64 V N 6.871 126.552 119.914 -0.388 0.000 2.299 64 V HA 0.554 4.674 4.120 0.000 0.000 0.255 64 V C 0.592 176.466 176.094 -0.367 0.000 1.100 64 V CA 0.470 62.518 62.300 -0.421 0.000 0.938 64 V CB 0.200 31.638 31.823 -0.641 0.000 1.139 64 V HN 1.004 nan 8.190 nan 0.000 0.490 65 A N 3.591 126.223 122.820 -0.313 0.000 3.216 65 A HA 0.346 4.666 4.320 0.000 0.000 0.321 65 A C 1.114 178.551 177.584 -0.245 0.000 1.042 65 A CA -0.487 51.354 52.037 -0.326 0.000 0.838 65 A CB -0.138 18.736 19.000 -0.210 0.000 1.136 65 A HN 0.943 nan 8.150 nan 0.000 0.483 66 H N 0.467 119.491 119.070 -0.077 0.000 2.492 66 H HA 0.081 4.637 4.556 0.000 0.000 0.296 66 H C 1.211 176.524 175.328 -0.025 0.000 1.095 66 H CA 0.972 56.988 56.048 -0.054 0.000 1.281 66 H CB 0.043 29.785 29.762 -0.034 0.000 1.374 66 H HN 1.261 nan 8.280 nan 0.000 0.545 67 G N 1.693 110.579 108.800 0.144 0.000 2.498 67 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 67 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 67 G C -0.131 174.858 174.900 0.148 0.000 1.170 67 G CA 0.022 45.184 45.100 0.103 0.000 0.944 67 G HN 0.488 nan 8.290 nan 0.000 0.567 68 R N 0.477 121.032 120.500 0.092 0.000 2.638 68 R HA 0.445 4.785 4.340 0.000 0.000 0.261 68 R C 0.924 177.264 176.300 0.068 0.000 1.515 68 R CA 0.119 56.264 56.100 0.074 0.000 1.623 68 R CB 0.820 31.151 30.300 0.052 0.000 1.347 68 R HN 1.016 nan 8.270 nan 0.000 0.705 69 G N 0.887 109.738 108.800 0.085 0.000 3.157 69 G HA2 -0.137 3.823 3.960 0.000 0.000 0.232 69 G HA3 -0.137 3.823 3.960 0.000 0.000 0.232 69 G C 0.576 175.544 174.900 0.114 0.000 0.989 69 G CA 0.158 45.322 45.100 0.107 0.000 1.826 69 G HN 0.477 nan 8.290 nan 0.000 0.580 70 E N 0.133 120.372 120.200 0.065 0.000 2.057 70 E HA 0.018 4.368 4.350 0.000 0.000 0.190 70 E C 0.750 177.344 176.600 -0.011 0.000 0.969 70 E CA 0.313 56.728 56.400 0.023 0.000 0.812 70 E CB 0.164 29.869 29.700 0.009 0.000 0.777 70 E HN 0.280 nan 8.360 nan 0.000 0.455 71 K N 2.630 123.031 120.400 0.002 0.000 2.382 71 K HA 0.059 4.379 4.320 0.000 0.000 0.286 71 K C -0.232 176.372 176.600 0.006 0.000 1.062 71 K CA -0.144 56.136 56.287 -0.012 0.000 1.000 71 K CB 0.832 33.332 32.500 -0.001 0.000 0.954 71 K HN 0.011 nan 8.250 nan 0.000 0.470 72 V N 2.120 122.007 119.914 -0.046 0.000 2.415 72 V HA -0.027 4.094 4.120 0.000 0.000 0.252 72 V C 0.407 176.534 176.094 0.056 0.000 1.043 72 V CA -0.227 62.047 62.300 -0.043 0.000 1.149 72 V CB -1.214 30.462 31.823 -0.245 0.000 1.143 72 V HN 0.545 nan 8.190 nan 0.000 0.478 73 K N 3.654 124.140 120.400 0.144 0.000 2.234 73 K HA 0.339 4.659 4.320 0.000 0.000 0.251 73 K C 0.358 177.036 176.600 0.131 0.000 1.011 73 K CA -0.560 55.801 56.287 0.124 0.000 0.889 73 K CB 0.872 33.447 32.500 0.126 0.000 1.011 73 K HN 0.713 nan 8.250 nan 0.000 0.505 74 I N 1.905 122.530 120.570 0.093 0.000 2.742 74 I HA -0.172 3.999 4.170 0.000 0.000 0.287 74 I C 0.160 176.328 176.117 0.084 0.000 1.186 74 I CA 0.362 61.709 61.300 0.078 0.000 1.417 74 I CB 0.222 38.258 38.000 0.059 0.000 1.377 74 I HN 0.364 nan 8.210 nan 0.000 0.556 75 V N 6.167 126.124 119.914 0.071 0.000 3.110 75 V HA 0.025 4.145 4.120 0.000 0.000 0.233 75 V C 0.017 176.121 176.094 0.016 0.000 1.550 75 V CA -0.046 62.269 62.300 0.024 0.000 1.186 75 V CB -0.005 31.794 31.823 -0.039 0.000 1.052 75 V HN 0.771 nan 8.190 nan 0.000 0.452 76 K N 1.155 121.579 120.400 0.040 0.000 2.299 76 K HA 0.469 4.789 4.320 0.000 0.000 0.268 76 K C -0.698 175.965 176.600 0.104 0.000 1.075 76 K CA -0.415 55.894 56.287 0.037 0.000 0.936 76 K CB 1.144 33.651 32.500 0.012 0.000 1.228 76 K HN 0.172 nan 8.250 nan 0.000 0.454 77 F N 2.748 122.691 119.950 -0.011 0.000 2.408 77 F HA 0.236 4.763 4.527 0.000 0.000 0.303 77 F C 0.755 176.575 175.800 0.033 0.000 1.268 77 F CA -0.096 57.912 58.000 0.014 0.000 1.218 77 F CB 0.730 39.741 39.000 0.018 0.000 1.283 77 F HN 0.509 nan 8.300 nan 0.000 0.545 78 R N 0.894 120.913 120.500 -0.802 0.000 3.287 78 R HA 0.535 4.875 4.340 0.000 0.000 0.221 78 R C -1.178 174.926 176.300 -0.328 0.000 1.684 78 R CA -0.948 54.869 56.100 -0.472 0.000 0.976 78 R CB 0.309 30.320 30.300 -0.483 0.000 2.102 78 R HN 0.643 nan 8.270 nan 0.000 0.541 79 R N 0.408 120.786 120.500 -0.203 0.000 2.535 79 R HA 0.382 4.722 4.340 0.000 0.000 0.274 79 R C -0.560 175.720 176.300 -0.034 0.000 1.090 79 R CA -0.361 55.711 56.100 -0.047 0.000 0.930 79 R CB 2.013 32.299 30.300 -0.023 0.000 1.223 79 R HN 0.500 nan 8.270 nan 0.000 0.441 80 R N 1.640 122.160 120.500 0.034 0.000 3.467 80 R HA 0.428 4.769 4.340 0.000 0.000 0.202 80 R C -1.136 175.225 176.300 0.101 0.000 1.167 80 R CA -0.435 55.703 56.100 0.063 0.000 0.808 80 R CB 1.011 31.337 30.300 0.044 0.000 1.357 80 R HN 0.506 nan 8.270 nan 0.000 0.429 81 K N 1.841 122.305 120.400 0.107 0.000 6.490 81 K HA -0.165 4.155 4.320 0.000 0.000 0.811 81 K C -0.494 176.195 176.600 0.147 0.000 2.112 81 K CA 1.129 57.479 56.287 0.105 0.000 1.664 81 K CB -1.030 31.526 32.500 0.093 0.000 2.161 81 K HN 0.852 nan 8.250 nan 0.000 0.289 82 H N 0.716 119.803 119.070 0.028 0.000 1.452 82 H HA -0.284 4.272 4.556 0.000 0.000 0.090 82 H C 0.460 175.885 175.328 0.161 0.000 2.786 82 H CA 2.067 58.099 56.048 -0.026 0.000 1.901 82 H CB -0.553 29.105 29.762 -0.174 0.000 2.257 82 H HN 0.687 nan 8.280 nan 0.000 0.961 83 Y N 0.465 120.932 120.300 0.278 0.000 2.496 83 Y HA 0.099 4.649 4.550 0.000 0.000 0.313 83 Y C 1.581 177.509 175.900 0.047 0.000 1.184 83 Y CA -0.112 58.064 58.100 0.125 0.000 1.275 83 Y CB 0.084 38.612 38.460 0.114 0.000 1.103 83 Y HN 0.045 nan 8.280 nan 0.000 0.513 84 R N 1.560 122.162 120.500 0.170 0.000 2.858 84 R HA -0.040 4.300 4.340 0.000 0.000 0.228 84 R C 0.500 176.828 176.300 0.048 0.000 1.471 84 R CA 0.010 56.155 56.100 0.075 0.000 1.342 84 R CB -0.446 29.888 30.300 0.056 0.000 1.152 84 R HN 0.072 nan 8.270 nan 0.000 0.521 85 K N 1.848 122.284 120.400 0.060 0.000 2.245 85 K HA -0.023 4.297 4.320 0.000 0.000 0.281 85 K C -0.601 175.991 176.600 -0.013 0.000 1.079 85 K CA 0.390 56.689 56.287 0.020 0.000 1.000 85 K CB 0.219 32.733 32.500 0.023 0.000 1.038 85 K HN 0.228 nan 8.250 nan 0.000 0.430 86 Q N 2.627 122.404 119.800 -0.039 0.000 2.345 86 Q HA 0.105 4.445 4.340 0.000 0.000 0.268 86 Q C -0.158 175.811 176.000 -0.052 0.000 1.054 86 Q CA -0.585 55.193 55.803 -0.042 0.000 0.835 86 Q CB 2.013 30.711 28.738 -0.066 0.000 1.339 86 Q HN 0.624 nan 8.270 nan 0.000 0.447 87 Q N -0.504 119.276 119.800 -0.033 0.000 2.113 87 Q HA 0.309 4.649 4.340 0.000 0.000 0.225 87 Q C 0.338 176.327 176.000 -0.019 0.000 0.786 87 Q CA 0.218 55.993 55.803 -0.047 0.000 0.989 87 Q CB 0.909 29.618 28.738 -0.049 0.000 1.174 87 Q HN 0.657 nan 8.270 nan 0.000 0.470 88 G N -0.221 108.591 108.800 0.020 0.000 2.930 88 G HA2 0.248 4.209 3.960 0.000 0.000 0.209 88 G HA3 0.248 4.209 3.960 0.000 0.000 0.209 88 G C 0.164 175.121 174.900 0.095 0.000 2.018 88 G CA 0.456 45.579 45.100 0.038 0.000 0.751 88 G HN 0.455 nan 8.290 nan 0.000 0.770 89 H N -1.140 117.926 119.070 -0.007 0.000 4.912 89 H HA -0.203 4.354 4.556 0.000 0.000 0.078 89 H C 0.997 176.333 175.328 0.014 0.000 0.572 89 H CA 1.821 57.872 56.048 0.005 0.000 1.083 89 H CB -0.745 29.020 29.762 0.005 0.000 0.482 89 H HN 0.356 nan 8.280 nan 0.000 0.736 90 R N 3.025 123.438 120.500 -0.144 0.000 2.891 90 R HA 0.079 4.419 4.340 0.000 0.000 0.248 90 R C -0.301 175.919 176.300 -0.134 0.000 1.439 90 R CA 0.418 56.412 56.100 -0.177 0.000 1.288 90 R CB -0.487 29.789 30.300 -0.040 0.000 1.212 90 R HN 0.768 nan 8.270 nan 0.000 0.605 91 Q N 2.088 121.789 119.800 -0.165 0.000 2.308 91 Q HA -0.135 4.205 4.340 0.000 0.000 0.313 91 Q C -0.503 175.494 176.000 -0.005 0.000 1.075 91 Q CA 0.140 55.922 55.803 -0.036 0.000 0.995 91 Q CB 0.399 29.119 28.738 -0.030 0.000 1.107 91 Q HN 0.371 nan 8.270 nan 0.000 0.380 92 W N 5.975 127.215 121.300 -0.100 0.000 2.181 92 W HA 0.376 5.036 4.660 0.000 0.000 0.335 92 W C -1.042 175.484 176.519 0.013 0.000 1.310 92 W CA -0.441 56.837 57.345 -0.112 0.000 1.226 92 W CB 0.269 29.699 29.460 -0.050 0.000 1.155 92 W HN 0.697 nan 8.180 nan 0.000 0.565 93 F N 2.673 122.055 119.950 -0.947 0.000 2.754 93 F HA 0.831 5.358 4.527 0.000 0.000 0.320 93 F C -0.466 174.621 175.800 -1.188 0.000 1.156 93 F CA -0.943 56.341 58.000 -1.194 0.000 0.950 93 F CB 1.784 40.474 39.000 -0.517 0.000 1.388 93 F HN 0.376 nan 8.300 nan 0.000 0.485 94 T N -0.505 113.804 114.554 -0.408 0.000 2.661 94 T HA 0.413 4.763 4.350 0.000 0.000 0.305 94 T C -2.338 172.346 174.700 -0.026 0.000 1.441 94 T CA -0.378 61.658 62.100 -0.106 0.000 0.999 94 T CB 1.551 70.424 68.868 0.007 0.000 1.650 94 T HN 1.003 nan 8.240 nan 0.000 0.489 95 D N -0.124 120.297 120.400 0.035 0.000 2.374 95 D HA 0.731 5.372 4.640 0.000 0.000 0.239 95 D C -0.159 176.174 176.300 0.055 0.000 0.991 95 D CA -0.691 53.330 54.000 0.035 0.000 0.960 95 D CB 1.591 42.417 40.800 0.044 0.000 1.284 95 D HN 0.671 nan 8.370 nan 0.000 0.512 96 V N -3.576 116.368 119.914 0.050 0.000 3.203 96 V HA 0.831 4.951 4.120 0.000 0.000 0.305 96 V C -1.564 174.555 176.094 0.041 0.000 1.361 96 V CA -1.111 61.221 62.300 0.052 0.000 1.066 96 V CB 1.812 33.673 31.823 0.063 0.000 1.085 96 V HN 1.090 nan 8.190 nan 0.000 0.456 97 K N 1.231 121.652 120.400 0.036 0.000 2.466 97 K HA 0.563 4.883 4.320 0.000 0.000 0.260 97 K C -0.634 175.983 176.600 0.028 0.000 1.011 97 K CA -0.927 55.384 56.287 0.040 0.000 0.871 97 K CB 2.060 34.573 32.500 0.021 0.000 1.404 97 K HN 0.927 nan 8.250 nan 0.000 0.450 98 I N 3.868 124.455 120.570 0.028 0.000 2.826 98 I HA -0.174 3.997 4.170 0.000 0.000 0.295 98 I C 1.526 177.634 176.117 -0.014 0.000 1.213 98 I CA 1.456 62.746 61.300 -0.017 0.000 1.436 98 I CB 0.784 38.755 38.000 -0.048 0.000 1.348 98 I HN 1.000 nan 8.210 nan 0.000 0.570 99 T N 4.832 119.365 114.554 -0.035 0.000 2.364 99 T HA -0.188 4.162 4.350 0.000 0.000 0.234 99 T C 0.777 175.461 174.700 -0.027 0.000 1.421 99 T CA 1.123 63.204 62.100 -0.032 0.000 1.176 99 T CB -0.813 68.023 68.868 -0.053 0.000 0.859 99 T HN 0.947 nan 8.240 nan 0.000 0.407 100 G N 0.155 108.933 108.800 -0.036 0.000 2.513 100 G HA2 0.555 4.515 3.960 0.000 0.000 0.282 100 G HA3 0.555 4.515 3.960 0.000 0.000 0.282 100 G C -0.525 174.350 174.900 -0.041 0.000 1.397 100 G CA -1.000 44.080 45.100 -0.033 0.000 1.291 100 G HN 0.675 nan 8.290 nan 0.000 0.596 101 I N 2.544 123.092 120.570 -0.038 0.000 3.115 101 I HA -0.091 4.080 4.170 0.000 0.000 0.298 101 I C 1.688 177.776 176.117 -0.047 0.000 1.162 101 I CA 0.140 61.413 61.300 -0.045 0.000 1.648 101 I CB 0.619 38.595 38.000 -0.041 0.000 1.551 101 I HN 0.464 nan 8.210 nan 0.000 0.764 102 S N 4.494 120.165 115.700 -0.048 0.000 2.425 102 S HA 0.173 4.643 4.470 0.000 0.000 0.225 102 S C 1.188 175.763 174.600 -0.042 0.000 1.024 102 S CA 0.627 58.802 58.200 -0.042 0.000 0.951 102 S CB 0.020 63.196 63.200 -0.040 0.000 0.796 102 S HN 0.886 nan 8.310 nan 0.000 0.498 103 A N 0.000 122.791 122.820 -0.048 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 103 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486