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 3izr_1_n DATA FIRST_RESID 1 DATA SEQUENCE MPKQIHEIKD FLLTARRKDA RSVRIKRTKD AVKFKVRCSK YLYTLCVFDA DATA SEQUENCE DKANKLKQSL PPGLTVQEV 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 0.000 1 M C 0.000 176.307 176.300 0.012 0.000 0.000 1 M CA 0.000 55.311 55.300 0.019 0.000 0.000 1 M CB 0.000 nan 32.600 nan 0.000 0.000 2 P HA 0.626 nan 4.420 nan 0.000 0.262 2 P C 0.617 177.878 177.300 -0.065 0.000 1.199 2 P CA 0.991 64.061 63.100 -0.049 0.000 0.763 2 P CB 0.155 nan 31.700 nan 0.000 0.790 3 K N 0.757 121.135 120.400 -0.036 0.000 2.432 3 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 3 K C 2.275 178.696 176.600 -0.300 0.000 1.038 3 K CA 1.920 58.209 56.287 0.003 0.000 0.986 3 K CB -0.911 nan 32.500 nan 0.000 0.782 3 K HN 0.916 nan 8.250 nan 0.000 0.485 4 Q N 0.411 120.061 119.800 -0.251 0.000 2.435 4 Q HA 0.234 4.574 4.340 -0.000 0.000 0.207 4 Q C 2.078 177.915 176.000 -0.273 0.000 0.956 4 Q CA 1.131 56.804 55.803 -0.216 0.000 0.917 4 Q CB -0.720 nan 28.738 nan 0.000 0.997 4 Q HN 0.768 nan 8.270 nan 0.000 0.497 5 I N 0.327 120.636 120.570 -0.435 0.000 2.226 5 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 5 I C 2.327 178.269 176.117 -0.293 0.000 1.100 5 I CA 1.914 62.997 61.300 -0.361 0.000 1.374 5 I CB -0.246 37.498 38.000 -0.426 0.000 1.057 5 I HN 0.631 nan 8.210 nan 0.000 0.413 6 H N -0.597 118.499 119.070 0.042 0.000 2.370 6 H HA 0.009 4.565 4.556 -0.000 0.000 0.304 6 H C 2.070 177.450 175.328 0.087 0.000 1.055 6 H CA 0.564 56.647 56.048 0.058 0.000 1.373 6 H CB -0.234 29.553 29.762 0.043 0.000 1.423 6 H HN 0.215 nan 8.280 nan 0.000 0.533 7 E N 0.976 121.223 120.200 0.078 0.000 2.118 7 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 7 E C 1.916 178.640 176.600 0.206 0.000 0.992 7 E CA 1.490 57.967 56.400 0.128 0.000 0.804 7 E CB -0.063 29.677 29.700 0.066 0.000 0.741 7 E HN 0.597 nan 8.360 nan 0.000 0.458 8 I N -0.100 120.578 120.570 0.179 0.000 2.394 8 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 8 I C 1.993 178.346 176.117 0.392 0.000 1.136 8 I CA 1.519 63.039 61.300 0.366 0.000 1.425 8 I CB -0.352 37.764 38.000 0.194 0.000 1.079 8 I HN -0.035 nan 8.210 nan 0.000 0.425 9 K N 0.487 121.017 120.400 0.216 0.000 2.076 9 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 9 K C 1.551 178.213 176.600 0.104 0.000 1.051 9 K CA 1.365 57.734 56.287 0.138 0.000 0.949 9 K CB -0.663 31.899 32.500 0.104 0.000 0.726 9 K HN 0.286 nan 8.250 nan 0.000 0.443 10 D N 0.502 120.991 120.400 0.149 0.000 2.144 10 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 10 D C 1.722 178.120 176.300 0.163 0.000 0.978 10 D CA 0.944 55.025 54.000 0.135 0.000 0.833 10 D CB -0.152 40.734 40.800 0.144 0.000 0.961 10 D HN 0.157 nan 8.370 nan 0.000 0.470 11 F N 1.906 121.921 119.950 0.107 0.000 2.102 11 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 11 F C 2.219 178.033 175.800 0.023 0.000 1.105 11 F CA 0.909 58.976 58.000 0.111 0.000 1.239 11 F CB -0.606 38.540 39.000 0.243 0.000 0.991 11 F HN -0.148 nan 8.300 nan 0.000 0.474 12 L N -0.688 120.339 121.223 -0.327 0.000 2.012 12 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 12 L C 2.439 179.079 176.870 -0.382 0.000 1.073 12 L CA 1.068 55.579 54.840 -0.549 0.000 0.748 12 L CB -0.776 41.051 42.059 -0.387 0.000 0.891 12 L HN 0.172 nan 8.230 nan 0.000 0.431 13 L N -0.769 120.342 121.223 -0.187 0.000 2.046 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 13 L C 2.585 179.379 176.870 -0.126 0.000 1.077 13 L CA 2.004 56.777 54.840 -0.112 0.000 0.747 13 L CB -1.257 40.780 42.059 -0.037 0.000 0.896 13 L HN 0.218 nan 8.230 nan 0.000 0.432 14 T N -0.811 113.665 114.554 -0.130 0.000 2.867 14 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 14 T C 1.720 176.307 174.700 -0.187 0.000 1.057 14 T CA 1.171 63.208 62.100 -0.105 0.000 1.136 14 T CB -0.273 68.582 68.868 -0.022 0.000 0.874 14 T HN 0.386 nan 8.240 nan 0.000 0.466 15 A N 0.851 123.425 122.820 -0.410 0.000 2.275 15 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 15 A C 1.166 178.519 177.584 -0.385 0.000 1.201 15 A CA -0.172 51.564 52.037 -0.502 0.000 0.843 15 A CB 0.088 18.394 19.000 -1.157 0.000 0.873 15 A HN 0.130 nan 8.150 nan 0.000 0.492 16 R N -0.550 119.766 120.500 -0.307 0.000 2.517 16 R HA 0.483 4.823 4.340 -0.000 0.000 0.250 16 R C 0.254 176.496 176.300 -0.097 0.000 1.213 16 R CA -0.629 55.354 56.100 -0.195 0.000 1.146 16 R CB -0.052 30.194 30.300 -0.089 0.000 1.279 16 R HN 0.047 nan 8.270 nan 0.000 0.597 17 R N 0.266 120.748 120.500 -0.030 0.000 2.590 17 R HA 0.159 4.499 4.340 -0.000 0.000 0.410 17 R C -0.744 175.560 176.300 0.006 0.000 1.010 17 R CA -0.331 55.760 56.100 -0.016 0.000 1.155 17 R CB -0.002 30.292 30.300 -0.009 0.000 1.455 17 R HN 0.657 nan 8.270 nan 0.000 0.567 18 K N 0.169 120.582 120.400 0.022 0.000 2.712 18 K HA 0.039 4.359 4.320 -0.000 0.000 0.274 18 K C -1.357 175.271 176.600 0.048 0.000 1.025 18 K CA -0.660 55.644 56.287 0.028 0.000 0.904 18 K CB 0.620 33.137 32.500 0.028 0.000 1.392 18 K HN -0.029 nan 8.250 nan 0.000 0.392 19 D N 1.633 122.044 120.400 0.018 0.000 2.777 19 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 19 D C -0.419 175.897 176.300 0.026 0.000 1.153 19 D CA 0.755 54.761 54.000 0.009 0.000 0.846 19 D CB 0.328 41.118 40.800 -0.017 0.000 1.209 19 D HN 0.767 nan 8.370 nan 0.000 0.517 20 A N 1.589 124.428 122.820 0.032 0.000 2.380 20 A HA 0.721 5.041 4.320 -0.000 0.000 0.315 20 A C -0.203 177.385 177.584 0.007 0.000 1.101 20 A CA -0.915 51.162 52.037 0.067 0.000 0.771 20 A CB 1.883 20.948 19.000 0.109 0.000 1.287 20 A HN 0.511 nan 8.150 nan 0.000 0.436 21 R N 0.196 120.687 120.500 -0.014 0.000 2.905 21 R HA 0.607 4.947 4.340 -0.000 0.000 0.260 21 R C -0.144 176.179 176.300 0.039 0.000 1.086 21 R CA -0.688 55.404 56.100 -0.014 0.000 0.978 21 R CB 1.087 31.355 30.300 -0.053 0.000 1.215 21 R HN 0.827 nan 8.270 nan 0.000 0.480 22 S N -0.125 115.597 115.700 0.036 0.000 2.553 22 S HA 0.065 4.535 4.470 -0.000 0.000 0.271 22 S C 0.283 174.937 174.600 0.089 0.000 1.362 22 S CA -0.467 57.767 58.200 0.058 0.000 1.010 22 S CB 0.391 63.617 63.200 0.042 0.000 0.865 22 S HN 0.376 nan 8.310 nan 0.000 0.543 23 V N 1.504 121.472 119.914 0.089 0.000 2.823 23 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 23 V C -1.226 174.926 176.094 0.097 0.000 1.072 23 V CA -0.917 61.450 62.300 0.112 0.000 0.937 23 V CB 1.871 33.774 31.823 0.134 0.000 1.013 23 V HN 0.772 nan 8.190 nan 0.000 0.430 24 R N 5.774 126.334 120.500 0.101 0.000 2.409 24 R HA 0.684 5.024 4.340 -0.000 0.000 0.313 24 R C -1.041 175.302 176.300 0.073 0.000 0.953 24 R CA -0.275 55.869 56.100 0.074 0.000 0.849 24 R CB 1.392 31.729 30.300 0.062 0.000 1.171 24 R HN 0.827 nan 8.270 nan 0.000 0.458 25 I N 0.483 121.079 120.570 0.043 0.000 3.021 25 I HA 0.397 4.567 4.170 -0.000 0.000 0.305 25 I C -1.674 174.425 176.117 -0.029 0.000 1.434 25 I CA -0.687 60.626 61.300 0.022 0.000 0.969 25 I CB 2.694 40.731 38.000 0.062 0.000 1.328 25 I HN 0.416 nan 8.210 nan 0.000 0.486 26 K N 5.028 125.378 120.400 -0.084 0.000 2.523 26 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 26 K C -1.910 174.574 176.600 -0.193 0.000 0.932 26 K CA -0.738 55.483 56.287 -0.109 0.000 0.812 26 K CB 2.046 34.494 32.500 -0.086 0.000 1.326 26 K HN 0.697 nan 8.250 nan 0.000 0.433 27 R N 0.852 121.228 120.500 -0.206 0.000 2.668 27 R HA 0.535 4.875 4.340 -0.000 0.000 0.272 27 R C -1.090 175.046 176.300 -0.274 0.000 1.019 27 R CA -0.886 55.037 56.100 -0.295 0.000 0.894 27 R CB 1.832 31.997 30.300 -0.226 0.000 1.228 27 R HN 0.807 nan 8.270 nan 0.000 0.460 28 T N -2.648 111.695 114.554 -0.353 0.000 2.681 28 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 28 T C 0.242 174.767 174.700 -0.293 0.000 1.157 28 T CA -1.030 60.914 62.100 -0.261 0.000 1.025 28 T CB 2.123 70.875 68.868 -0.194 0.000 1.441 28 T HN 0.685 nan 8.240 nan 0.000 0.504 29 K N -0.429 119.886 120.400 -0.141 0.000 2.400 29 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 29 K C 0.261 176.919 176.600 0.097 0.000 1.033 29 K CA 0.810 57.081 56.287 -0.027 0.000 1.021 29 K CB 0.044 32.550 32.500 0.010 0.000 0.808 29 K HN 0.603 nan 8.250 nan 0.000 0.505 30 D N -0.226 120.173 120.400 -0.002 0.000 2.469 30 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 30 D C -0.571 175.780 176.300 0.084 0.000 1.135 30 D CA 0.116 54.159 54.000 0.071 0.000 0.834 30 D CB 1.348 42.142 40.800 -0.009 0.000 1.009 30 D HN 0.146 nan 8.370 nan 0.000 0.507 31 A N 0.896 123.613 122.820 -0.172 0.000 2.068 31 A HA 0.344 4.664 4.320 -0.000 0.000 0.274 31 A C -1.770 175.296 177.584 -0.864 0.000 0.977 31 A CA -0.626 51.190 52.037 -0.368 0.000 0.824 31 A CB 0.428 19.345 19.000 -0.139 0.000 0.867 31 A HN 0.065 nan 8.150 nan 0.000 0.338 32 V N 3.813 122.972 119.914 -1.258 0.000 2.711 32 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 32 V C -0.046 175.596 176.094 -0.753 0.000 1.097 32 V CA -0.272 61.397 62.300 -1.052 0.000 0.906 32 V CB 1.827 32.827 31.823 -1.371 0.000 1.015 32 V HN 1.356 nan 8.190 nan 0.000 0.427 33 K N 6.138 126.299 120.400 -0.399 0.000 2.243 33 K HA 0.251 4.571 4.320 -0.000 0.000 0.232 33 K C -0.514 176.068 176.600 -0.031 0.000 1.237 33 K CA 0.051 56.241 56.287 -0.162 0.000 1.161 33 K CB -0.584 31.872 32.500 -0.073 0.000 1.505 33 K HN 0.587 nan 8.250 nan 0.000 0.271 34 F N 2.434 122.388 119.950 0.006 0.000 2.670 34 F HA 0.023 4.550 4.527 -0.000 0.000 0.345 34 F C 0.570 176.391 175.800 0.034 0.000 1.303 34 F CA -0.527 57.483 58.000 0.017 0.000 1.172 34 F CB 0.171 39.187 39.000 0.027 0.000 1.602 34 F HN 0.250 nan 8.300 nan 0.000 0.679 35 K N 2.974 123.508 120.400 0.223 0.000 2.142 35 K HA 0.238 4.558 4.320 -0.000 0.000 0.250 35 K C -0.488 176.209 176.600 0.161 0.000 1.148 35 K CA -0.330 56.061 56.287 0.173 0.000 1.040 35 K CB 0.532 33.111 32.500 0.131 0.000 1.569 35 K HN 0.225 nan 8.250 nan 0.000 0.361 36 V N 2.240 122.239 119.914 0.143 0.000 2.607 36 V HA 0.308 4.428 4.120 -0.000 0.000 0.289 36 V C 0.328 176.640 176.094 0.363 0.000 1.053 36 V CA -0.899 61.507 62.300 0.176 0.000 0.996 36 V CB 0.890 32.682 31.823 -0.052 0.000 0.995 36 V HN 0.654 nan 8.190 nan 0.000 0.476 37 R N 3.003 123.680 120.500 0.295 0.000 2.387 37 R HA 0.828 5.168 4.340 -0.000 0.000 0.314 37 R C -0.873 175.242 176.300 -0.308 0.000 0.958 37 R CA -0.218 55.946 56.100 0.107 0.000 0.846 37 R CB 1.433 31.757 30.300 0.040 0.000 1.147 37 R HN 0.806 nan 8.270 nan 0.000 0.447 38 C N 1.083 119.903 119.300 -0.801 0.000 3.270 38 C HA 0.176 4.636 4.460 -0.000 0.000 0.328 38 C C 1.509 176.089 174.990 -0.684 0.000 1.458 38 C CA -0.065 58.334 59.018 -1.032 0.000 1.138 38 C CB 1.021 28.024 27.740 -1.228 0.000 1.639 38 C HN 0.990 nan 8.230 nan 0.000 0.410 39 S N 0.418 115.841 115.700 -0.461 0.000 2.370 39 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 39 S C 0.266 174.855 174.600 -0.019 0.000 1.033 39 S CA 1.733 59.836 58.200 -0.162 0.000 1.011 39 S CB -0.209 62.937 63.200 -0.091 0.000 0.852 39 S HN 0.518 nan 8.310 nan 0.000 0.457 40 K N -0.661 119.806 120.400 0.113 0.000 2.764 40 K HA 0.381 4.701 4.320 -0.000 0.000 0.239 40 K C -1.289 175.477 176.600 0.277 0.000 1.048 40 K CA -0.227 56.162 56.287 0.169 0.000 1.057 40 K CB 0.832 33.390 32.500 0.097 0.000 1.251 40 K HN 0.105 nan 8.250 nan 0.000 0.524 41 Y N 1.875 122.207 120.300 0.053 0.000 2.580 41 Y HA 0.234 4.784 4.550 -0.000 0.000 0.290 41 Y C 0.273 176.231 175.900 0.096 0.000 0.981 41 Y CA 0.021 58.145 58.100 0.040 0.000 1.120 41 Y CB 0.630 39.096 38.460 0.009 0.000 1.415 41 Y HN 0.431 nan 8.280 nan 0.000 0.588 42 L N 0.296 121.707 121.223 0.312 0.000 2.395 42 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 42 L C 0.577 177.625 176.870 0.295 0.000 1.130 42 L CA 1.045 56.063 54.840 0.295 0.000 0.826 42 L CB -0.355 41.835 42.059 0.218 0.000 0.941 42 L HN 0.377 nan 8.230 nan 0.000 0.451 43 Y N -3.433 116.879 120.300 0.019 0.000 3.284 43 Y HA 0.516 5.066 4.550 -0.000 0.000 0.262 43 Y C 0.608 176.581 175.900 0.122 0.000 2.194 43 Y CA -1.380 56.762 58.100 0.069 0.000 0.905 43 Y CB -0.880 37.616 38.460 0.061 0.000 1.600 43 Y HN -0.164 nan 8.280 nan 0.000 0.532 44 T N 1.062 115.527 114.554 -0.148 0.000 2.399 44 T HA -0.129 4.221 4.350 -0.000 0.000 0.208 44 T C 0.449 175.253 174.700 0.173 0.000 0.988 44 T CA 1.536 63.664 62.100 0.047 0.000 1.298 44 T CB -0.259 68.577 68.868 -0.053 0.000 0.999 44 T HN 0.680 nan 8.240 nan 0.000 0.400 45 L N 0.889 122.205 121.223 0.154 0.000 3.112 45 L HA 0.181 4.521 4.340 -0.000 0.000 0.166 45 L C 2.814 179.722 176.870 0.062 0.000 1.170 45 L CA -0.187 54.712 54.840 0.098 0.000 0.854 45 L CB -0.760 41.345 42.059 0.077 0.000 1.424 45 L HN 0.768 nan 8.230 nan 0.000 0.542 46 C N 0.256 119.594 119.300 0.065 0.000 2.432 46 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 46 C C 1.649 176.714 174.990 0.125 0.000 1.249 46 C CA 0.837 59.883 59.018 0.045 0.000 1.725 46 C CB -0.044 27.719 27.740 0.039 0.000 2.028 46 C HN 0.454 nan 8.230 nan 0.000 0.477 47 V N -0.577 119.439 119.914 0.170 0.000 2.947 47 V HA 0.292 4.412 4.120 -0.000 0.000 0.381 47 V C 0.248 176.391 176.094 0.083 0.000 1.376 47 V CA 0.284 62.697 62.300 0.189 0.000 1.292 47 V CB -1.019 30.857 31.823 0.088 0.000 1.295 47 V HN 0.535 nan 8.190 nan 0.000 0.617 48 F N 0.349 120.304 119.950 0.009 0.000 2.530 48 F HA -0.363 4.164 4.527 -0.000 0.000 0.737 48 F C 0.745 176.619 175.800 0.122 0.000 0.486 48 F CA 1.711 59.742 58.000 0.051 0.000 0.768 48 F CB -1.427 37.533 39.000 -0.067 0.000 1.622 48 F HN 0.542 nan 8.300 nan 0.000 0.275 49 D N 2.512 122.112 120.400 -1.332 0.000 2.151 49 D HA 0.304 4.944 4.640 -0.000 0.000 0.235 49 D C 1.527 177.292 176.300 -0.892 0.000 1.365 49 D CA 0.657 53.499 54.000 -1.929 0.000 0.925 49 D CB -0.391 39.717 40.800 -1.153 0.000 1.316 49 D HN 0.925 nan 8.370 nan 0.000 0.531 50 A N -0.657 121.614 122.820 -0.916 0.000 1.940 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 50 A C 1.893 179.382 177.584 -0.158 0.000 1.176 50 A CA 2.334 54.067 52.037 -0.507 0.000 0.631 50 A CB -1.140 17.568 19.000 -0.487 0.000 0.814 50 A HN 0.736 nan 8.150 nan 0.000 0.446 51 D N -1.164 119.109 120.400 -0.212 0.000 2.117 51 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 51 D C 1.922 178.164 176.300 -0.098 0.000 0.982 51 D CA 1.321 55.246 54.000 -0.124 0.000 0.828 51 D CB -0.013 40.714 40.800 -0.122 0.000 0.967 51 D HN 0.204 nan 8.370 nan 0.000 0.464 52 K N 0.093 120.408 120.400 -0.142 0.000 2.097 52 K HA 0.145 4.465 4.320 -0.000 0.000 0.205 52 K C 1.847 178.411 176.600 -0.059 0.000 1.050 52 K CA 1.005 57.236 56.287 -0.093 0.000 0.938 52 K CB -0.536 31.905 32.500 -0.099 0.000 0.718 52 K HN 0.165 nan 8.250 nan 0.000 0.442 53 A N 1.237 124.053 122.820 -0.008 0.000 1.940 53 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 53 A C 1.726 179.301 177.584 -0.015 0.000 1.176 53 A CA 1.871 53.907 52.037 -0.000 0.000 0.631 53 A CB -0.551 18.523 19.000 0.124 0.000 0.814 53 A HN 0.286 nan 8.150 nan 0.000 0.446 54 N N 0.069 118.774 118.700 0.008 0.000 2.188 54 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 54 N C 1.516 177.017 175.510 -0.014 0.000 1.018 54 N CA 1.102 54.150 53.050 -0.004 0.000 0.858 54 N CB -0.244 38.243 38.487 0.001 0.000 0.989 54 N HN 0.326 nan 8.380 nan 0.000 0.426 55 K N 0.954 121.342 120.400 -0.021 0.000 2.097 55 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 55 K C 1.543 178.141 176.600 -0.003 0.000 1.049 55 K CA 0.610 56.889 56.287 -0.013 0.000 0.933 55 K CB -0.413 32.079 32.500 -0.015 0.000 0.717 55 K HN 0.290 nan 8.250 nan 0.000 0.442 56 L N 0.663 121.875 121.223 -0.018 0.000 2.645 56 L HA 0.062 4.402 4.340 -0.000 0.000 0.234 56 L C 1.207 178.072 176.870 -0.009 0.000 1.165 56 L CA 0.280 55.116 54.840 -0.007 0.000 0.944 56 L CB -0.011 42.008 42.059 -0.068 0.000 1.149 56 L HN 0.004 nan 8.230 nan 0.000 0.446 57 K N -0.190 120.203 120.400 -0.011 0.000 2.374 57 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 57 K C 1.789 178.390 176.600 0.002 0.000 1.040 57 K CA -0.079 56.204 56.287 -0.007 0.000 1.085 57 K CB 0.522 33.013 32.500 -0.015 0.000 0.873 57 K HN 0.305 nan 8.250 nan 0.000 0.539 58 Q N 0.633 120.436 119.800 0.005 0.000 2.331 58 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 58 Q C 0.103 176.111 176.000 0.012 0.000 0.944 58 Q CA 0.679 56.486 55.803 0.007 0.000 0.892 58 Q CB 0.193 28.935 28.738 0.006 0.000 0.983 58 Q HN 0.011 nan 8.270 nan 0.000 0.482 59 S N 0.468 116.179 115.700 0.019 0.000 2.420 59 S HA 0.370 4.840 4.470 -0.000 0.000 0.313 59 S C 0.850 175.465 174.600 0.025 0.000 1.079 59 S CA -0.786 57.428 58.200 0.024 0.000 1.104 59 S CB 1.109 64.328 63.200 0.032 0.000 0.969 59 S HN 0.352 nan 8.310 nan 0.000 0.471 60 L N 1.367 122.602 121.223 0.020 0.000 2.042 60 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 60 L C -1.261 175.624 176.870 0.025 0.000 1.076 60 L CA 0.523 55.373 54.840 0.017 0.000 0.749 60 L CB -1.745 40.322 42.059 0.013 0.000 0.893 60 L HN 0.455 nan 8.230 nan 0.000 0.432 61 P HA 0.229 nan 4.420 nan 0.000 0.286 61 P C -2.459 174.882 177.300 0.069 0.000 1.269 61 P CA -1.684 61.445 63.100 0.048 0.000 0.787 61 P CB 0.419 32.145 31.700 0.044 0.000 0.920 62 P HA 0.009 nan 4.420 nan 0.000 0.266 62 P C 0.758 178.189 177.300 0.218 0.000 1.195 62 P CA 0.379 63.581 63.100 0.171 0.000 0.768 62 P CB 0.712 32.512 31.700 0.166 0.000 0.838 63 G N 2.820 111.771 108.800 0.252 0.000 3.048 63 G HA2 0.359 4.319 3.960 -0.000 0.000 0.151 63 G HA3 0.359 4.319 3.960 -0.000 0.000 0.151 63 G C -0.501 174.307 174.900 -0.154 0.000 1.803 63 G CA 0.014 45.163 45.100 0.082 0.000 1.047 63 G HN 0.537 nan 8.290 nan 0.000 0.513 64 L N -2.314 118.603 121.223 -0.510 0.000 2.892 64 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 64 L C -0.546 175.783 176.870 -0.901 0.000 1.058 64 L CA -0.098 54.035 54.840 -1.178 0.000 0.923 64 L CB 1.318 43.057 42.059 -0.534 0.000 1.518 64 L HN 0.864 nan 8.230 nan 0.000 0.402 65 T N -0.283 113.800 114.554 -0.786 0.000 2.737 65 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 65 T C -2.277 172.389 174.700 -0.058 0.000 1.857 65 T CA -0.195 61.769 62.100 -0.226 0.000 0.999 65 T CB 1.074 69.921 68.868 -0.036 0.000 1.854 65 T HN 0.555 nan 8.240 nan 0.000 0.513 66 V N 3.069 122.988 119.914 0.008 0.000 2.656 66 V HA 0.930 5.050 4.120 -0.000 0.000 0.307 66 V C -0.795 175.333 176.094 0.056 0.000 1.051 66 V CA 0.120 62.443 62.300 0.037 0.000 0.893 66 V CB 1.516 33.345 31.823 0.011 0.000 0.999 66 V HN 1.139 nan 8.190 nan 0.000 0.426 67 Q N 3.990 123.832 119.800 0.069 0.000 2.756 67 Q HA 0.517 4.857 4.340 -0.000 0.000 0.295 67 Q C -2.009 174.026 176.000 0.058 0.000 0.903 67 Q CA -0.722 55.119 55.803 0.063 0.000 0.768 67 Q CB 2.466 31.253 28.738 0.082 0.000 1.472 67 Q HN 0.927 nan 8.270 nan 0.000 0.416 68 E N 0.210 120.435 120.200 0.041 0.000 2.393 68 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 68 E C -0.084 176.526 176.600 0.018 0.000 0.918 68 E CA -0.546 55.873 56.400 0.031 0.000 0.773 68 E CB 2.385 32.099 29.700 0.022 0.000 1.275 68 E HN 1.025 nan 8.360 nan 0.000 0.451 69 V N 0.000 119.915 119.914 0.002 0.000 2.409 69 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 69 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 69 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556