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 2ou1_1_K DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.600 176.600 0.000 0.000 0.000 4 E CA 0.000 56.401 56.400 0.002 0.000 0.000 4 E CB 0.000 29.700 29.700 0.001 0.000 0.000 5 P HA 0.255 nan 4.420 nan 0.000 0.292 5 P C -0.164 177.134 177.300 -0.003 0.000 1.287 5 P CA -0.422 62.677 63.100 -0.002 0.000 0.800 5 P CB 1.249 32.949 31.700 -0.000 0.000 0.945 6 C N 3.605 122.901 119.300 -0.008 0.000 2.896 6 C HA 0.027 4.487 4.460 -0.000 0.000 0.499 6 C C 1.905 176.884 174.990 -0.017 0.000 1.022 6 C CA -0.329 58.682 59.018 -0.010 0.000 1.127 6 C CB -2.160 25.573 27.740 -0.012 0.000 1.452 6 C HN 0.578 nan 8.230 nan 0.000 0.580 7 V N 3.432 123.338 119.914 -0.013 0.000 3.241 7 V HA -0.097 4.022 4.120 -0.000 0.000 0.269 7 V C 2.055 178.130 176.094 -0.032 0.000 1.151 7 V CA 1.960 64.247 62.300 -0.021 0.000 1.158 7 V CB -0.394 31.429 31.823 -0.001 0.000 0.764 7 V HN 0.846 nan 8.190 nan 0.000 0.508 8 E N 0.537 120.726 120.200 -0.018 0.000 2.267 8 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 8 E C 2.275 178.851 176.600 -0.041 0.000 0.998 8 E CA 1.436 57.829 56.400 -0.012 0.000 0.830 8 E CB -0.186 29.513 29.700 -0.002 0.000 0.751 8 E HN 0.871 nan 8.360 nan 0.000 0.491 9 S N 0.783 116.447 115.700 -0.060 0.000 2.383 9 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 9 S C 2.030 176.532 174.600 -0.164 0.000 1.026 9 S CA 0.639 58.788 58.200 -0.084 0.000 0.981 9 S CB -0.359 62.800 63.200 -0.068 0.000 0.818 9 S HN 0.181 nan 8.310 nan 0.000 0.472 10 L N 1.112 122.205 121.223 -0.217 0.000 2.072 10 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 10 L C 2.645 179.076 176.870 -0.732 0.000 1.079 10 L CA 0.772 55.336 54.840 -0.461 0.000 0.752 10 L CB -0.661 41.199 42.059 -0.332 0.000 0.906 10 L HN 0.239 nan 8.230 nan 0.000 0.436 11 V N -0.216 119.514 119.914 -0.306 0.000 2.515 11 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 11 V C 2.690 178.798 176.094 0.023 0.000 1.058 11 V CA 1.834 64.088 62.300 -0.078 0.000 1.064 11 V CB -0.596 31.294 31.823 0.111 0.000 0.675 11 V HN 0.596 nan 8.190 nan 0.000 0.461 12 S N 0.023 115.709 115.700 -0.022 0.000 2.371 12 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 12 S C 1.933 176.531 174.600 -0.003 0.000 1.029 12 S CA 1.238 59.463 58.200 0.042 0.000 0.978 12 S CB -0.490 62.712 63.200 0.002 0.000 0.833 12 S HN 0.642 nan 8.310 nan 0.000 0.466 13 Q N 0.117 119.831 119.800 -0.143 0.000 2.181 13 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 13 Q C 1.880 177.859 176.000 -0.035 0.000 0.980 13 Q CA 1.830 57.552 55.803 -0.135 0.000 0.862 13 Q CB -0.383 28.219 28.738 -0.227 0.000 0.905 13 Q HN 0.791 nan 8.270 nan 0.000 0.429 14 Y N -1.169 119.101 120.300 -0.051 0.000 2.153 14 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 14 Y C 1.869 177.692 175.900 -0.129 0.000 1.127 14 Y CA 0.289 58.309 58.100 -0.133 0.000 1.131 14 Y CB -0.165 38.156 38.460 -0.231 0.000 0.995 14 Y HN 0.064 nan 8.280 nan 0.000 0.505 15 F N 0.473 120.507 119.950 0.141 0.000 2.451 15 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 15 F C 2.174 177.986 175.800 0.019 0.000 1.101 15 F CA 0.993 59.035 58.000 0.071 0.000 1.436 15 F CB -0.099 38.935 39.000 0.056 0.000 1.074 15 F HN 0.170 nan 8.300 nan 0.000 0.553 16 Q N -0.903 118.966 119.800 0.115 0.000 2.250 16 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 16 Q C 2.038 178.009 176.000 -0.049 0.000 0.941 16 Q CA 1.465 57.288 55.803 0.032 0.000 0.872 16 Q CB -0.071 28.671 28.738 0.007 0.000 0.965 16 Q HN 0.262 nan 8.270 nan 0.000 0.480 17 T N 0.424 114.924 114.554 -0.090 0.000 2.904 17 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 17 T C 1.952 176.357 174.700 -0.492 0.000 1.059 17 T CA 0.862 62.782 62.100 -0.301 0.000 1.137 17 T CB -0.008 68.712 68.868 -0.247 0.000 0.879 17 T HN 0.033 nan 8.240 nan 0.000 0.467 18 V N 1.829 121.648 119.914 -0.159 0.000 2.515 18 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 18 V C 2.720 178.838 176.094 0.039 0.000 1.058 18 V CA 1.770 64.089 62.300 0.031 0.000 1.064 18 V CB -1.120 30.798 31.823 0.159 0.000 0.675 18 V HN 0.523 nan 8.190 nan 0.000 0.461 19 T N -0.389 114.168 114.554 0.005 0.000 2.777 19 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 19 T C 1.645 176.340 174.700 -0.009 0.000 1.040 19 T CA 1.555 63.666 62.100 0.019 0.000 1.141 19 T CB -0.334 68.543 68.868 0.016 0.000 0.868 19 T HN 0.491 nan 8.240 nan 0.000 0.444 20 D N 0.455 120.797 120.400 -0.097 0.000 2.144 20 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 20 D C 1.873 178.175 176.300 0.003 0.000 0.984 20 D CA 1.147 55.089 54.000 -0.096 0.000 0.834 20 D CB -0.331 40.352 40.800 -0.195 0.000 0.955 20 D HN 0.546 nan 8.370 nan 0.000 0.465 21 Y N 0.996 121.313 120.300 0.027 0.000 2.242 21 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 21 Y C 2.748 178.660 175.900 0.021 0.000 1.137 21 Y CA 0.574 58.686 58.100 0.020 0.000 1.181 21 Y CB -0.204 38.267 38.460 0.018 0.000 0.989 21 Y HN 0.007 nan 8.280 nan 0.000 0.527 22 G N 0.129 109.035 108.800 0.177 0.000 2.422 22 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 22 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 22 G C 1.523 176.470 174.900 0.078 0.000 1.140 22 G CA 0.518 45.683 45.100 0.109 0.000 0.775 22 G HN 0.300 nan 8.290 nan 0.000 0.545 23 K N 0.391 120.831 120.400 0.068 0.000 2.103 23 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 23 K C 1.985 178.617 176.600 0.054 0.000 1.052 23 K CA 1.134 57.450 56.287 0.048 0.000 0.945 23 K CB -0.025 32.493 32.500 0.031 0.000 0.722 23 K HN 0.139 nan 8.250 nan 0.000 0.443 24 D N 1.200 121.646 120.400 0.078 0.000 2.144 24 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 24 D C 1.959 178.293 176.300 0.056 0.000 0.984 24 D CA 0.995 55.040 54.000 0.074 0.000 0.834 24 D CB -0.073 40.794 40.800 0.112 0.000 0.955 24 D HN 0.148 nan 8.370 nan 0.000 0.465 25 L N 0.137 121.397 121.223 0.062 0.000 2.093 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 25 L C 2.653 179.543 176.870 0.034 0.000 1.085 25 L CA 0.736 55.602 54.840 0.043 0.000 0.755 25 L CB -0.311 41.776 42.059 0.046 0.000 0.904 25 L HN 0.004 nan 8.230 nan 0.000 0.435 26 M N -0.652 118.970 119.600 0.036 0.000 2.132 26 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 26 M C 2.108 178.422 176.300 0.024 0.000 1.065 26 M CA 1.716 57.033 55.300 0.028 0.000 1.122 26 M CB -0.409 32.208 32.600 0.029 0.000 1.365 26 M HN 0.227 nan 8.290 nan 0.000 0.411 27 E N 0.410 120.625 120.200 0.026 0.000 2.110 27 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 27 E C 1.767 178.378 176.600 0.017 0.000 0.988 27 E CA 0.975 57.388 56.400 0.021 0.000 0.804 27 E CB -0.068 29.647 29.700 0.024 0.000 0.745 27 E HN 0.477 nan 8.360 nan 0.000 0.458 28 K N 0.283 120.694 120.400 0.018 0.000 2.439 28 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 28 K C 1.579 178.184 176.600 0.009 0.000 1.041 28 K CA 0.499 56.794 56.287 0.012 0.000 0.970 28 K CB 0.457 32.965 32.500 0.013 0.000 0.773 28 K HN 0.004 nan 8.250 nan 0.000 0.479 29 V N 0.340 120.261 119.914 0.012 0.000 3.523 29 V HA -0.010 4.110 4.120 -0.000 0.000 0.255 29 V C 1.513 177.613 176.094 0.010 0.000 1.226 29 V CA 0.623 62.930 62.300 0.010 0.000 1.092 29 V CB 0.150 31.981 31.823 0.013 0.000 0.817 29 V HN 0.125 nan 8.190 nan 0.000 0.458 30 K N 1.271 121.678 120.400 0.012 0.000 2.288 30 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 30 K C 2.319 178.924 176.600 0.007 0.000 1.048 30 K CA 1.487 57.781 56.287 0.012 0.000 0.956 30 K CB -0.081 32.428 32.500 0.015 0.000 0.746 30 K HN 0.628 nan 8.250 nan 0.000 0.461 31 S N 1.297 116.999 115.700 0.003 0.000 2.362 31 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 31 S C -0.802 173.789 174.600 -0.015 0.000 1.032 31 S CA 0.399 58.597 58.200 -0.003 0.000 0.973 31 S CB -1.295 61.903 63.200 -0.003 0.000 0.849 31 S HN 0.104 nan 8.310 nan 0.000 0.465 32 P HA -0.002 nan 4.420 nan 0.000 0.223 32 P C 0.951 178.230 177.300 -0.035 0.000 1.151 32 P CA 0.960 64.041 63.100 -0.030 0.000 0.787 32 P CB -0.109 31.580 31.700 -0.019 0.000 0.788 33 E N -0.234 119.957 120.200 -0.015 0.000 2.204 33 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 33 E C 0.841 177.433 176.600 -0.014 0.000 0.989 33 E CA 0.700 57.097 56.400 -0.005 0.000 0.824 33 E CB -0.087 29.620 29.700 0.011 0.000 0.756 33 E HN 0.324 nan 8.360 nan 0.000 0.477 34 L N 0.511 121.723 121.223 -0.018 0.000 2.725 34 L HA 0.257 4.596 4.340 -0.000 0.000 0.270 34 L C 0.191 177.045 176.870 -0.026 0.000 1.422 34 L CA -0.097 54.738 54.840 -0.009 0.000 0.770 34 L CB 0.714 42.791 42.059 0.029 0.000 1.081 34 L HN 0.005 nan 8.230 nan 0.000 0.527 35 Q N -0.183 119.570 119.800 -0.078 0.000 1.562 35 Q HA 0.232 4.572 4.340 -0.000 0.000 0.145 35 Q C 1.370 177.288 176.000 -0.136 0.000 0.425 35 Q CA 0.637 56.394 55.803 -0.077 0.000 0.737 35 Q CB 0.018 28.729 28.738 -0.047 0.000 0.767 35 Q HN 0.265 nan 8.270 nan 0.000 0.174 36 A N 0.968 123.712 122.820 -0.127 0.000 1.902 36 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 36 A C 1.612 179.033 177.584 -0.271 0.000 1.181 36 A CA 1.909 53.856 52.037 -0.150 0.000 0.623 36 A CB -0.455 18.489 19.000 -0.093 0.000 0.818 36 A HN 0.565 nan 8.150 nan 0.000 0.443 37 E N -0.608 119.401 120.200 -0.319 0.000 2.034 37 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 37 E C 2.449 178.309 176.600 -1.234 0.000 0.963 37 E CA 0.516 56.571 56.400 -0.574 0.000 0.831 37 E CB -0.356 29.233 29.700 -0.185 0.000 0.801 37 E HN 0.459 nan 8.360 nan 0.000 0.463 38 A N 2.015 124.423 122.820 -0.686 0.000 1.915 38 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 38 A C 1.998 178.952 177.584 -1.050 0.000 1.198 38 A CA 2.117 53.755 52.037 -0.665 0.000 0.647 38 A CB -0.555 18.287 19.000 -0.264 0.000 0.825 38 A HN 0.091 nan 8.150 nan 0.000 0.456 39 K N -0.054 119.957 120.400 -0.648 0.000 2.167 39 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 39 K C 2.314 178.701 176.600 -0.354 0.000 1.052 39 K CA 1.279 57.337 56.287 -0.383 0.000 0.956 39 K CB -0.170 32.293 32.500 -0.063 0.000 0.735 39 K HN 0.680 nan 8.250 nan 0.000 0.451 40 S N 0.413 115.829 115.700 -0.474 0.000 2.447 40 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 40 S C 1.876 176.384 174.600 -0.152 0.000 1.006 40 S CA 0.717 58.747 58.200 -0.283 0.000 0.957 40 S CB -0.644 62.390 63.200 -0.276 0.000 0.773 40 S HN 0.376 nan 8.310 nan 0.000 0.507 41 Y N 0.255 120.415 120.300 -0.234 0.000 2.337 41 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 41 Y C 2.066 177.932 175.900 -0.058 0.000 1.123 41 Y CA 0.454 58.441 58.100 -0.189 0.000 1.201 41 Y CB -0.482 37.807 38.460 -0.286 0.000 1.011 41 Y HN 0.249 nan 8.280 nan 0.000 0.545 42 F N 0.752 120.769 119.950 0.111 0.000 2.186 42 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 42 F C 2.107 177.933 175.800 0.043 0.000 1.090 42 F CA 0.789 58.826 58.000 0.063 0.000 1.307 42 F CB -0.158 38.858 39.000 0.027 0.000 1.019 42 F HN 0.095 nan 8.300 nan 0.000 0.489 43 E N 0.785 121.104 120.200 0.199 0.000 2.028 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 43 E C 2.003 178.660 176.600 0.095 0.000 0.988 43 E CA 1.020 57.489 56.400 0.115 0.000 0.799 43 E CB -0.171 29.568 29.700 0.064 0.000 0.755 43 E HN 0.371 nan 8.360 nan 0.000 0.447 44 K N 0.798 121.255 120.400 0.095 0.000 2.148 44 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 44 K C 2.459 179.109 176.600 0.083 0.000 1.050 44 K CA 1.391 57.727 56.287 0.081 0.000 0.942 44 K CB -0.094 32.459 32.500 0.087 0.000 0.724 44 K HN 0.087 nan 8.250 nan 0.000 0.446 45 S N 1.404 117.172 115.700 0.113 0.000 2.383 45 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 45 S C 1.760 176.407 174.600 0.079 0.000 1.026 45 S CA 0.961 59.221 58.200 0.101 0.000 0.981 45 S CB -0.115 63.173 63.200 0.147 0.000 0.818 45 S HN 0.230 nan 8.310 nan 0.000 0.472 46 K N 1.079 121.530 120.400 0.085 0.000 2.296 46 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 46 K C 1.482 178.109 176.600 0.044 0.000 1.048 46 K CA 0.939 57.261 56.287 0.059 0.000 0.966 46 K CB -0.070 32.465 32.500 0.059 0.000 0.754 46 K HN 0.532 nan 8.250 nan 0.000 0.466 47 E N 0.643 120.871 120.200 0.047 0.000 2.416 47 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 47 E C 0.943 177.560 176.600 0.028 0.000 1.091 47 E CA 0.270 56.691 56.400 0.034 0.000 0.889 47 E CB 0.293 30.014 29.700 0.035 0.000 1.015 47 E HN 0.327 nan 8.360 nan 0.000 0.479 48 Q N -0.627 119.191 119.800 0.030 0.000 2.527 48 Q HA 0.150 4.490 4.340 -0.000 0.000 0.252 48 Q C 1.984 177.995 176.000 0.019 0.000 0.827 48 Q CA -0.143 55.674 55.803 0.022 0.000 0.979 48 Q CB 0.194 28.947 28.738 0.025 0.000 1.248 48 Q HN 0.188 nan 8.270 nan 0.000 0.578 49 L N 0.998 122.236 121.223 0.024 0.000 2.083 49 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 49 L C 1.862 178.741 176.870 0.015 0.000 1.083 49 L CA 1.408 56.260 54.840 0.020 0.000 0.752 49 L CB -0.041 42.032 42.059 0.024 0.000 0.899 49 L HN 0.251 nan 8.230 nan 0.000 0.433 50 T N -0.162 114.401 114.554 0.016 0.000 2.851 50 T HA -0.023 4.327 4.350 -0.000 0.000 0.262 50 T C -0.700 174.004 174.700 0.008 0.000 1.043 50 T CA 1.042 63.149 62.100 0.012 0.000 1.140 50 T CB -0.872 68.004 68.868 0.013 0.000 0.872 50 T HN 0.266 nan 8.240 nan 0.000 0.446 51 P HA 0.022 nan 4.420 nan 0.000 0.221 51 P C 1.528 178.828 177.300 -0.001 0.000 1.150 51 P CA 0.641 63.743 63.100 0.003 0.000 0.800 51 P CB -0.306 31.396 31.700 0.004 0.000 0.787 52 L N -3.766 117.458 121.223 0.002 0.000 2.201 52 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 52 L C 1.970 178.840 176.870 -0.001 0.000 1.105 52 L CA 1.805 56.645 54.840 0.000 0.000 0.775 52 L CB -1.552 40.509 42.059 0.004 0.000 0.913 52 L HN -0.095 nan 8.230 nan 0.000 0.440 53 I N -0.481 120.090 120.570 0.001 0.000 2.400 53 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 53 I C 2.054 178.170 176.117 -0.003 0.000 1.109 53 I CA 0.723 62.023 61.300 0.001 0.000 1.425 53 I CB -0.190 37.812 38.000 0.004 0.000 1.094 53 I HN 0.138 nan 8.210 nan 0.000 0.425 54 K N 1.108 121.506 120.400 -0.004 0.000 2.439 54 K HA -0.103 4.217 4.320 -0.000 0.000 0.197 54 K C 1.828 178.418 176.600 -0.017 0.000 1.041 54 K CA 0.641 56.923 56.287 -0.008 0.000 0.970 54 K CB -0.231 32.266 32.500 -0.006 0.000 0.773 54 K HN 0.151 nan 8.250 nan 0.000 0.479 55 K N 0.431 120.820 120.400 -0.018 0.000 2.211 55 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 55 K C 1.643 178.217 176.600 -0.044 0.000 1.050 55 K CA 1.110 57.379 56.287 -0.030 0.000 0.945 55 K CB -0.049 32.437 32.500 -0.023 0.000 0.732 55 K HN 0.110 nan 8.250 nan 0.000 0.451 56 A N 0.632 123.433 122.820 -0.031 0.000 2.216 56 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 56 A C 1.994 179.549 177.584 -0.048 0.000 1.160 56 A CA 1.369 53.386 52.037 -0.034 0.000 0.725 56 A CB -0.711 18.284 19.000 -0.009 0.000 0.784 56 A HN 0.550 nan 8.150 nan 0.000 0.472 57 G N -1.152 107.620 108.800 -0.046 0.000 2.496 57 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 57 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 57 G C 1.599 176.450 174.900 -0.082 0.000 1.234 57 G CA 1.443 46.515 45.100 -0.046 0.000 0.807 57 G HN 0.425 nan 8.290 nan 0.000 0.543 58 T N -0.214 114.284 114.554 -0.094 0.000 3.072 58 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 58 T C 1.967 176.525 174.700 -0.236 0.000 1.127 58 T CA 1.766 63.788 62.100 -0.131 0.000 1.107 58 T CB -0.076 68.733 68.868 -0.097 0.000 0.910 58 T HN 0.544 nan 8.240 nan 0.000 0.513 59 E N -0.480 119.576 120.200 -0.240 0.000 2.065 59 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 59 E C 1.951 178.227 176.600 -0.541 0.000 0.960 59 E CA 0.378 56.559 56.400 -0.364 0.000 0.824 59 E CB -0.010 29.575 29.700 -0.191 0.000 0.793 59 E HN 0.473 nan 8.360 nan 0.000 0.459 60 L N 0.304 121.382 121.223 -0.242 0.000 2.269 60 L HA 0.038 4.378 4.340 -0.000 0.000 0.200 60 L C 2.457 179.315 176.870 -0.019 0.000 1.069 60 L CA 0.132 54.925 54.840 -0.079 0.000 0.804 60 L CB -0.026 42.060 42.059 0.046 0.000 0.987 60 L HN 0.041 nan 8.230 nan 0.000 0.468 61 V N 0.818 120.711 119.914 -0.034 0.000 2.469 61 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 61 V C 2.110 178.215 176.094 0.019 0.000 1.064 61 V CA 1.884 64.192 62.300 0.014 0.000 1.066 61 V CB -0.837 30.987 31.823 0.001 0.000 0.667 61 V HN 0.477 nan 8.190 nan 0.000 0.461 62 N N 0.014 118.664 118.700 -0.084 0.000 2.188 62 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 62 N C 1.691 177.205 175.510 0.007 0.000 1.018 62 N CA 1.383 54.392 53.050 -0.069 0.000 0.858 62 N CB -0.487 37.859 38.487 -0.234 0.000 0.989 62 N HN 0.530 nan 8.380 nan 0.000 0.426 63 F N 0.252 120.123 119.950 -0.131 0.000 2.171 63 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 63 F C 1.653 177.468 175.800 0.025 0.000 1.090 63 F CA 0.017 57.894 58.000 -0.204 0.000 1.293 63 F CB -0.027 38.939 39.000 -0.056 0.000 1.013 63 F HN 0.006 nan 8.300 nan 0.000 0.486 64 L N -0.300 121.133 121.223 0.350 0.000 2.042 64 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 64 L C 2.615 179.650 176.870 0.274 0.000 1.076 64 L CA 1.648 56.687 54.840 0.332 0.000 0.749 64 L CB -1.303 40.882 42.059 0.210 0.000 0.893 64 L HN 0.036 nan 8.230 nan 0.000 0.432 65 S N -1.706 114.138 115.700 0.240 0.000 2.356 65 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 65 S C 2.143 176.858 174.600 0.193 0.000 1.032 65 S CA 1.019 59.339 58.200 0.198 0.000 1.005 65 S CB -0.347 62.966 63.200 0.189 0.000 0.867 65 S HN 0.461 nan 8.310 nan 0.000 0.449 66 Y N 0.161 120.438 120.300 -0.038 0.000 2.128 66 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 66 Y C 2.111 177.930 175.900 -0.136 0.000 1.154 66 Y CA 1.738 59.752 58.100 -0.143 0.000 1.149 66 Y CB -0.438 37.853 38.460 -0.281 0.000 0.976 66 Y HN 0.304 nan 8.280 nan 0.000 0.505 67 F N -1.430 118.645 119.950 0.208 0.000 2.186 67 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 67 F C 2.235 178.076 175.800 0.068 0.000 1.090 67 F CA 0.690 58.751 58.000 0.101 0.000 1.307 67 F CB -0.633 38.410 39.000 0.072 0.000 1.019 67 F HN -0.185 nan 8.300 nan 0.000 0.489 68 V N 0.130 120.194 119.914 0.249 0.000 2.343 68 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 68 V C 2.033 178.180 176.094 0.089 0.000 1.051 68 V CA 1.937 64.324 62.300 0.145 0.000 1.036 68 V CB -0.590 31.303 31.823 0.116 0.000 0.654 68 V HN 0.335 nan 8.190 nan 0.000 0.451 69 E N -0.028 120.209 120.200 0.061 0.000 2.077 69 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 69 E C 1.845 178.458 176.600 0.022 0.000 0.989 69 E CA 1.072 57.479 56.400 0.011 0.000 0.800 69 E CB -0.152 29.516 29.700 -0.054 0.000 0.746 69 E HN 0.366 nan 8.360 nan 0.000 0.452 70 L N -0.378 120.874 121.223 0.049 0.000 2.599 70 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 70 L C 1.831 178.746 176.870 0.075 0.000 1.141 70 L CA 0.862 55.737 54.840 0.058 0.000 0.877 70 L CB 0.203 42.309 42.059 0.079 0.000 1.009 70 L HN 0.100 nan 8.230 nan 0.000 0.447 71 G N -2.815 106.034 108.800 0.082 0.000 3.079 71 G HA2 0.058 4.018 3.960 -0.000 0.000 0.233 71 G HA3 0.058 4.018 3.960 -0.000 0.000 0.233 71 G C 1.193 176.120 174.900 0.045 0.000 1.062 71 G CA 0.517 45.658 45.100 0.068 0.000 0.809 71 G HN 0.280 nan 8.290 nan 0.000 0.535 72 T N -0.043 114.534 114.554 0.039 0.000 3.056 72 T HA 0.057 4.407 4.350 -0.000 0.000 0.243 72 T C 2.242 176.952 174.700 0.018 0.000 0.995 72 T CA 0.245 62.361 62.100 0.026 0.000 1.091 72 T CB 0.119 69.003 68.868 0.026 0.000 0.990 72 T HN 0.120 nan 8.240 nan 0.000 0.464 73 Q N 0.928 120.737 119.800 0.014 0.000 2.096 73 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 73 Q C -0.610 175.394 176.000 0.007 0.000 0.982 73 Q CA 1.559 57.366 55.803 0.007 0.000 0.850 73 Q CB -1.082 27.655 28.738 -0.001 0.000 0.901 73 Q HN 0.414 nan 8.270 nan 0.000 0.422 74 P HA -0.107 nan 4.420 nan 0.000 0.218 74 P C 0.725 178.030 177.300 0.009 0.000 1.149 74 P CA 1.570 64.676 63.100 0.010 0.000 0.817 74 P CB 0.001 31.710 31.700 0.015 0.000 0.785 75 A N -1.273 121.554 122.820 0.011 0.000 1.968 75 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 75 A C 1.413 179.002 177.584 0.007 0.000 1.169 75 A CA 1.260 53.303 52.037 0.009 0.000 0.638 75 A CB -1.410 17.597 19.000 0.011 0.000 0.812 75 A HN 0.158 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.558 114.554 0.007 0.000 3.816 76 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 76 T CA 0.000 62.103 62.100 0.005 0.000 1.349 76 T CB 0.000 68.871 68.868 0.004 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658