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 1fe0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 P HA 0.192 nan 4.420 nan 0.000 0.266 2 P C -1.290 175.942 177.300 -0.114 0.000 1.195 2 P CA 0.502 63.550 63.100 -0.087 0.000 0.768 2 P CB 0.326 31.978 31.700 -0.080 0.000 0.838 3 K N 2.850 123.138 120.400 -0.187 0.000 2.389 3 K HA 0.308 4.628 4.320 0.000 0.000 0.261 3 K C -0.199 176.301 176.600 -0.167 0.000 1.014 3 K CA -0.504 55.726 56.287 -0.096 0.000 0.920 3 K CB 0.787 33.261 32.500 -0.042 0.000 1.149 3 K HN 0.564 nan 8.250 nan 0.000 0.444 4 H N 1.811 120.957 119.070 0.127 0.000 2.483 4 H HA 0.318 4.874 4.556 0.000 0.000 0.338 4 H C -0.425 174.935 175.328 0.053 0.000 1.152 4 H CA -0.349 55.768 56.048 0.115 0.000 1.264 4 H CB 1.753 31.694 29.762 0.297 0.000 1.510 4 H HN 0.523 nan 8.280 nan 0.000 0.530 5 E N 1.805 121.971 120.200 -0.058 0.000 2.256 5 E HA 0.362 4.713 4.350 0.000 0.000 0.268 5 E C -1.147 175.301 176.600 -0.253 0.000 0.877 5 E CA -0.459 55.904 56.400 -0.063 0.000 0.757 5 E CB 2.040 31.667 29.700 -0.122 0.000 1.183 5 E HN 0.272 nan 8.360 nan 0.000 0.418 6 F N 0.427 120.439 119.950 0.104 0.000 2.577 6 F HA 0.364 4.891 4.527 0.000 0.000 0.318 6 F C 0.322 176.158 175.800 0.060 0.000 1.065 6 F CA -0.873 57.195 58.000 0.114 0.000 0.929 6 F CB 2.277 41.352 39.000 0.124 0.000 1.237 6 F HN 0.226 nan 8.300 nan 0.000 0.468 7 S N 1.499 117.351 115.700 0.254 0.000 2.442 7 S HA 0.774 5.245 4.470 0.000 0.000 0.297 7 S C -1.288 173.398 174.600 0.143 0.000 1.131 7 S CA -0.419 57.868 58.200 0.145 0.000 1.092 7 S CB 0.630 63.886 63.200 0.093 0.000 0.998 7 S HN 0.398 nan 8.310 nan 0.000 0.478 8 V N 5.546 125.517 119.914 0.096 0.000 2.482 8 V HA 0.294 4.414 4.120 0.000 0.000 0.295 8 V C -0.413 175.703 176.094 0.038 0.000 1.026 8 V CA -1.021 61.313 62.300 0.056 0.000 0.856 8 V CB 1.914 33.755 31.823 0.031 0.000 1.001 8 V HN 0.960 nan 8.190 nan 0.000 0.424 9 D N 5.010 125.426 120.400 0.028 0.000 2.745 9 D HA 0.062 4.702 4.640 0.000 0.000 0.229 9 D C 0.189 176.497 176.300 0.013 0.000 1.088 9 D CA -0.187 53.825 54.000 0.021 0.000 1.054 9 D CB 0.227 41.038 40.800 0.018 0.000 1.132 9 D HN 0.469 nan 8.370 nan 0.000 0.464 10 M N 0.523 120.132 119.600 0.014 0.000 2.217 10 M HA 0.137 4.618 4.480 0.000 0.000 0.354 10 M C 1.087 177.394 176.300 0.011 0.000 1.225 10 M CA 0.053 55.358 55.300 0.010 0.000 1.137 10 M CB 1.280 33.887 32.600 0.012 0.000 1.576 10 M HN 0.152 nan 8.290 nan 0.000 0.461 11 T N -2.212 112.347 114.554 0.008 0.000 3.091 11 T HA 0.383 4.733 4.350 0.000 0.000 0.277 11 T C -0.015 174.690 174.700 0.008 0.000 0.996 11 T CA -0.480 61.625 62.100 0.008 0.000 0.897 11 T CB -0.406 68.465 68.868 0.007 0.000 1.109 11 T HN 0.881 nan 8.240 nan 0.000 0.534 12 C N -1.615 117.690 119.300 0.008 0.000 3.306 12 C HA 0.857 5.317 4.460 0.000 0.000 0.335 12 C C 2.010 177.005 174.990 0.009 0.000 1.382 12 C CA -0.159 58.864 59.018 0.008 0.000 1.254 12 C CB 1.005 28.748 27.740 0.005 0.000 1.555 12 C HN 0.271 nan 8.230 nan 0.000 0.463 13 G N 0.834 109.641 108.800 0.011 0.000 2.442 13 G HA2 0.145 4.105 3.960 0.000 0.000 0.219 13 G HA3 0.145 4.105 3.960 0.000 0.000 0.219 13 G C 1.455 176.361 174.900 0.011 0.000 1.141 13 G CA 1.503 46.611 45.100 0.013 0.000 0.763 13 G HN 1.722 nan 8.290 nan 0.000 0.554 14 G N 0.038 108.842 108.800 0.007 0.000 2.422 14 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 14 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 14 G C 1.834 176.734 174.900 -0.000 0.000 1.146 14 G CA 1.248 46.350 45.100 0.003 0.000 0.769 14 G HN 0.452 nan 8.290 nan 0.000 0.547 15 C N 0.788 120.088 119.300 -0.000 0.000 2.429 15 C HA 0.151 4.612 4.460 0.000 0.000 0.277 15 C C 3.534 178.520 174.990 -0.006 0.000 1.262 15 C CA 0.930 59.945 59.018 -0.005 0.000 1.733 15 C CB -0.894 26.845 27.740 -0.002 0.000 2.010 15 C HN 0.571 nan 8.230 nan 0.000 0.483 16 A N 0.472 123.295 122.820 0.005 0.000 1.898 16 A HA -0.190 4.130 4.320 0.000 0.000 0.216 16 A C 1.983 179.574 177.584 0.012 0.000 1.181 16 A CA 1.659 53.704 52.037 0.013 0.000 0.620 16 A CB -0.546 18.471 19.000 0.030 0.000 0.819 16 A HN 0.719 nan 8.150 nan 0.000 0.442 17 E N -0.149 120.058 120.200 0.012 0.000 2.077 17 E HA -0.120 4.230 4.350 0.000 0.000 0.193 17 E C 2.304 178.899 176.600 -0.008 0.000 0.989 17 E CA 0.976 57.384 56.400 0.014 0.000 0.800 17 E CB -0.302 29.406 29.700 0.012 0.000 0.746 17 E HN 0.620 nan 8.360 nan 0.000 0.452 18 A N 0.968 123.776 122.820 -0.020 0.000 1.902 18 A HA -0.140 4.181 4.320 0.000 0.000 0.217 18 A C 2.503 180.046 177.584 -0.067 0.000 1.181 18 A CA 1.104 53.119 52.037 -0.037 0.000 0.623 18 A CB -0.623 18.357 19.000 -0.033 0.000 0.818 18 A HN 0.117 nan 8.150 nan 0.000 0.443 19 V N -0.372 119.496 119.914 -0.076 0.000 2.343 19 V HA -0.218 3.902 4.120 0.000 0.000 0.247 19 V C 2.836 178.805 176.094 -0.207 0.000 1.051 19 V CA 2.302 64.523 62.300 -0.131 0.000 1.036 19 V CB -0.709 31.050 31.823 -0.107 0.000 0.654 19 V HN 0.688 nan 8.190 nan 0.000 0.451 20 S N -0.375 115.240 115.700 -0.142 0.000 2.370 20 S HA -0.231 4.239 4.470 0.000 0.000 0.226 20 S C 2.190 176.720 174.600 -0.117 0.000 1.033 20 S CA 1.609 59.722 58.200 -0.144 0.000 1.011 20 S CB -0.252 62.996 63.200 0.080 0.000 0.852 20 S HN 0.551 nan 8.310 nan 0.000 0.457 21 R N 0.397 120.858 120.500 -0.066 0.000 2.081 21 R HA -0.072 4.268 4.340 0.000 0.000 0.235 21 R C 2.449 178.702 176.300 -0.078 0.000 1.131 21 R CA 1.725 57.797 56.100 -0.046 0.000 0.960 21 R CB -0.826 29.456 30.300 -0.031 0.000 0.856 21 R HN 0.608 nan 8.270 nan 0.000 0.436 22 V N -1.166 118.679 119.914 -0.116 0.000 2.515 22 V HA -0.122 3.998 4.120 0.000 0.000 0.250 22 V C 2.058 178.056 176.094 -0.159 0.000 1.058 22 V CA 1.431 63.655 62.300 -0.127 0.000 1.064 22 V CB -0.618 31.122 31.823 -0.137 0.000 0.675 22 V HN 0.173 nan 8.190 nan 0.000 0.461 23 L N 0.655 121.733 121.223 -0.241 0.000 2.109 23 L HA -0.078 4.262 4.340 0.000 0.000 0.207 23 L C 2.641 179.450 176.870 -0.101 0.000 1.086 23 L CA 2.152 56.827 54.840 -0.276 0.000 0.760 23 L CB -0.865 40.793 42.059 -0.669 0.000 0.910 23 L HN 0.408 nan 8.230 nan 0.000 0.437 24 N N 0.038 118.711 118.700 -0.045 0.000 2.120 24 N HA -0.240 4.500 4.740 0.000 0.000 0.188 24 N C 1.857 177.384 175.510 0.028 0.000 1.024 24 N CA 1.047 54.136 53.050 0.066 0.000 0.852 24 N CB 0.000 38.532 38.487 0.075 0.000 1.003 24 N HN 0.260 nan 8.380 nan 0.000 0.424 25 K N 1.056 121.447 120.400 -0.015 0.000 2.057 25 K HA -0.131 4.189 4.320 0.000 0.000 0.206 25 K C 2.096 178.681 176.600 -0.025 0.000 1.050 25 K CA 0.763 57.038 56.287 -0.020 0.000 0.935 25 K CB -0.095 32.382 32.500 -0.038 0.000 0.715 25 K HN 0.043 nan 8.250 nan 0.000 0.439 26 L N 0.422 121.612 121.223 -0.055 0.000 2.017 26 L HA 0.021 4.361 4.340 0.000 0.000 0.208 26 L C 0.813 177.688 176.870 0.008 0.000 1.073 26 L CA 2.287 57.076 54.840 -0.085 0.000 0.745 26 L CB -0.814 41.143 42.059 -0.170 0.000 0.894 26 L HN 0.502 nan 8.230 nan 0.000 0.432 27 G N -2.326 106.514 108.800 0.067 0.000 2.796 27 G HA2 0.237 4.197 3.960 0.000 0.000 0.571 27 G HA3 0.237 4.197 3.960 0.000 0.000 0.571 27 G C 0.662 175.712 174.900 0.251 0.000 1.370 27 G CA -0.383 44.799 45.100 0.137 0.000 0.856 27 G HN 1.549 nan 8.290 nan 0.000 0.538 28 G N -2.498 106.411 108.800 0.181 0.000 2.305 28 G HA2 0.278 4.238 3.960 0.000 0.000 0.287 28 G HA3 0.278 4.238 3.960 0.000 0.000 0.287 28 G C 0.812 175.810 174.900 0.164 0.000 1.036 28 G CA 1.553 46.728 45.100 0.124 0.000 0.887 28 G HN 2.508 nan 8.290 nan 0.000 0.505 29 V N -4.649 115.378 119.914 0.189 0.000 3.007 29 V HA 0.907 5.027 4.120 0.000 0.000 0.311 29 V C -0.389 175.825 176.094 0.200 0.000 1.120 29 V CA -1.836 60.598 62.300 0.223 0.000 0.980 29 V CB 2.209 34.197 31.823 0.276 0.000 1.033 29 V HN 0.216 nan 8.190 nan 0.000 0.429 30 K N 3.037 123.545 120.400 0.181 0.000 2.559 30 K HA 0.601 4.921 4.320 0.000 0.000 0.249 30 K C -1.661 175.020 176.600 0.136 0.000 0.958 30 K CA -0.440 55.892 56.287 0.075 0.000 0.901 30 K CB 1.804 34.330 32.500 0.043 0.000 1.124 30 K HN 0.887 nan 8.250 nan 0.000 0.437 31 Y N -0.837 119.498 120.300 0.060 0.000 2.598 31 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 31 Y C -0.906 175.025 175.900 0.052 0.000 1.038 31 Y CA -1.285 56.854 58.100 0.066 0.000 1.100 31 Y CB 1.706 40.202 38.460 0.060 0.000 1.281 31 Y HN 0.325 nan 8.280 nan 0.000 0.488 32 D N 1.854 122.397 120.400 0.238 0.000 2.863 32 D HA 0.412 5.053 4.640 0.000 0.000 0.245 32 D C -1.610 174.811 176.300 0.202 0.000 1.211 32 D CA -0.290 53.797 54.000 0.145 0.000 0.888 32 D CB 1.983 42.832 40.800 0.081 0.000 1.483 32 D HN 0.744 nan 8.370 nan 0.000 0.533 33 I N 2.775 123.453 120.570 0.179 0.000 2.382 33 I HA 0.164 4.334 4.170 0.000 0.000 0.286 33 I C -0.385 175.786 176.117 0.090 0.000 1.002 33 I CA -0.696 60.689 61.300 0.142 0.000 1.135 33 I CB 1.822 39.911 38.000 0.149 0.000 1.288 33 I HN 0.196 nan 8.210 nan 0.000 0.448 34 D N 6.557 127.002 120.400 0.075 0.000 2.485 34 D HA 0.125 4.765 4.640 0.000 0.000 0.229 34 D C 0.683 177.011 176.300 0.046 0.000 1.101 34 D CA -0.467 53.565 54.000 0.053 0.000 0.906 34 D CB 1.227 42.056 40.800 0.047 0.000 1.019 34 D HN 0.381 nan 8.370 nan 0.000 0.516 35 L N 6.245 127.492 121.223 0.041 0.000 1.990 35 L HA -0.019 4.321 4.340 0.000 0.000 0.213 35 L C -0.983 175.903 176.870 0.027 0.000 1.072 35 L CA 2.079 56.939 54.840 0.033 0.000 0.755 35 L CB -1.279 40.797 42.059 0.029 0.000 0.889 35 L HN 0.287 nan 8.230 nan 0.000 0.432 36 P HA -0.123 nan 4.420 nan 0.000 0.216 36 P C 0.679 177.991 177.300 0.020 0.000 1.150 36 P CA 1.551 64.662 63.100 0.019 0.000 0.843 36 P CB -0.111 31.599 31.700 0.017 0.000 0.787 37 N N -1.153 117.562 118.700 0.024 0.000 2.270 37 N HA 0.060 4.800 4.740 0.000 0.000 0.198 37 N C -0.165 175.363 175.510 0.030 0.000 1.117 37 N CA 0.095 53.160 53.050 0.024 0.000 0.845 37 N CB -0.081 38.419 38.487 0.022 0.000 0.980 37 N HN 0.112 nan 8.380 nan 0.000 0.486 38 K N 0.553 120.973 120.400 0.033 0.000 3.156 38 K HA -0.226 4.094 4.320 0.000 0.000 0.266 38 K C -0.144 176.489 176.600 0.055 0.000 0.966 38 K CA 0.757 57.068 56.287 0.040 0.000 0.719 38 K CB -1.061 31.459 32.500 0.034 0.000 1.333 38 K HN 0.277 nan 8.250 nan 0.000 0.468 39 K N 0.769 121.206 120.400 0.062 0.000 2.378 39 K HA 0.502 4.822 4.320 0.000 0.000 0.252 39 K C -1.099 175.566 176.600 0.107 0.000 0.931 39 K CA -0.832 55.505 56.287 0.083 0.000 0.794 39 K CB 1.887 34.424 32.500 0.061 0.000 1.181 39 K HN -0.020 nan 8.250 nan 0.000 0.425 40 V N 3.779 123.787 119.914 0.156 0.000 2.483 40 V HA 0.344 4.464 4.120 0.000 0.000 0.297 40 V C -0.731 175.515 176.094 0.253 0.000 1.027 40 V CA -0.921 61.488 62.300 0.181 0.000 0.855 40 V CB 1.423 33.329 31.823 0.138 0.000 0.995 40 V HN 0.874 nan 8.190 nan 0.000 0.424 41 C N 6.365 125.799 119.300 0.223 0.000 2.319 41 C HA 0.726 5.186 4.460 0.000 0.000 0.335 41 C C 0.040 175.198 174.990 0.279 0.000 1.274 41 C CA -0.598 58.558 59.018 0.229 0.000 1.806 41 C CB 0.108 27.933 27.740 0.143 0.000 2.329 41 C HN 0.728 nan 8.230 nan 0.000 0.524 42 I N 2.505 123.274 120.570 0.332 0.000 2.478 42 I HA 0.339 4.509 4.170 0.000 0.000 0.287 42 I C -0.305 175.996 176.117 0.307 0.000 1.042 42 I CA -0.187 61.313 61.300 0.333 0.000 1.067 42 I CB 1.549 39.761 38.000 0.353 0.000 1.233 42 I HN 0.650 nan 8.210 nan 0.000 0.431 43 E N 5.345 125.680 120.200 0.225 0.000 2.109 43 E HA 0.596 4.946 4.350 0.000 0.000 0.278 43 E C -1.143 175.567 176.600 0.183 0.000 0.954 43 E CA -0.111 56.391 56.400 0.170 0.000 0.779 43 E CB 1.448 31.207 29.700 0.098 0.000 1.093 43 E HN 0.602 nan 8.360 nan 0.000 0.401 44 S N 3.114 118.939 115.700 0.207 0.000 2.567 44 S HA 0.154 4.624 4.470 0.000 0.000 0.270 44 S C -0.187 174.497 174.600 0.141 0.000 1.152 44 S CA -0.610 57.692 58.200 0.170 0.000 0.835 44 S CB 1.429 64.775 63.200 0.244 0.000 1.115 44 S HN 0.553 nan 8.310 nan 0.000 0.459 45 E N 0.858 121.072 120.200 0.023 0.000 2.442 45 E HA 0.108 4.458 4.350 0.000 0.000 0.195 45 E C -0.158 176.453 176.600 0.018 0.000 1.030 45 E CA 0.359 56.761 56.400 0.003 0.000 0.869 45 E CB -0.244 29.416 29.700 -0.068 0.000 0.857 45 E HN 0.673 nan 8.360 nan 0.000 0.505 46 H N 1.046 120.162 119.070 0.076 0.000 2.897 46 H HA 0.020 4.577 4.556 0.000 0.000 0.347 46 H C 0.832 176.182 175.328 0.038 0.000 1.068 46 H CA 0.149 56.222 56.048 0.041 0.000 1.426 46 H CB 0.606 30.380 29.762 0.019 0.000 1.410 46 H HN -0.030 nan 8.280 nan 0.000 0.597 47 S N 3.798 119.587 115.700 0.148 0.000 2.573 47 S HA -0.107 4.363 4.470 0.000 0.000 0.277 47 S C 1.639 176.214 174.600 -0.042 0.000 1.346 47 S CA -0.756 57.480 58.200 0.058 0.000 1.034 47 S CB 0.833 64.052 63.200 0.031 0.000 0.879 47 S HN 0.792 nan 8.310 nan 0.000 0.528 48 M N 1.073 120.592 119.600 -0.137 0.000 2.149 48 M HA -0.170 4.310 4.480 0.000 0.000 0.261 48 M C 0.854 177.060 176.300 -0.158 0.000 1.064 48 M CA 2.202 57.319 55.300 -0.305 0.000 1.102 48 M CB -1.709 30.653 32.600 -0.397 0.000 1.369 48 M HN 0.836 nan 8.290 nan 0.000 0.408 49 D N -0.101 120.232 120.400 -0.112 0.000 2.104 49 D HA -0.152 4.488 4.640 0.000 0.000 0.194 49 D C 1.799 178.045 176.300 -0.090 0.000 0.994 49 D CA 2.229 56.178 54.000 -0.085 0.000 0.830 49 D CB -0.480 40.286 40.800 -0.057 0.000 0.959 49 D HN 0.370 nan 8.370 nan 0.000 0.452 50 T N 0.432 114.935 114.554 -0.085 0.000 2.777 50 T HA -0.035 4.315 4.350 0.000 0.000 0.266 50 T C 2.042 176.635 174.700 -0.177 0.000 1.040 50 T CA 0.551 62.578 62.100 -0.121 0.000 1.141 50 T CB -0.280 68.519 68.868 -0.115 0.000 0.868 50 T HN 0.099 nan 8.240 nan 0.000 0.444 51 L N 0.422 121.543 121.223 -0.171 0.000 2.046 51 L HA -0.069 4.271 4.340 0.000 0.000 0.208 51 L C 2.470 179.083 176.870 -0.428 0.000 1.077 51 L CA 0.861 55.538 54.840 -0.272 0.000 0.747 51 L CB -0.625 41.322 42.059 -0.187 0.000 0.896 51 L HN 0.228 nan 8.230 nan 0.000 0.432 52 L N 0.338 121.388 121.223 -0.289 0.000 2.017 52 L HA -0.156 4.184 4.340 0.000 0.000 0.208 52 L C 2.659 179.412 176.870 -0.195 0.000 1.073 52 L CA 2.065 56.767 54.840 -0.230 0.000 0.745 52 L CB -0.714 41.337 42.059 -0.014 0.000 0.894 52 L HN 0.144 nan 8.230 nan 0.000 0.432 53 A N -1.634 121.094 122.820 -0.153 0.000 1.902 53 A HA -0.208 4.112 4.320 0.000 0.000 0.217 53 A C 2.271 179.765 177.584 -0.150 0.000 1.181 53 A CA 2.332 54.294 52.037 -0.125 0.000 0.623 53 A CB -1.253 17.685 19.000 -0.104 0.000 0.818 53 A HN 0.524 nan 8.150 nan 0.000 0.443 54 T N 0.495 114.933 114.554 -0.192 0.000 2.708 54 T HA -0.098 4.252 4.350 0.000 0.000 0.266 54 T C 1.808 176.384 174.700 -0.206 0.000 1.037 54 T CA 1.521 63.502 62.100 -0.198 0.000 1.146 54 T CB -0.396 68.333 68.868 -0.232 0.000 0.865 54 T HN 0.370 nan 8.240 nan 0.000 0.435 55 L N 0.374 121.436 121.223 -0.269 0.000 2.083 55 L HA -0.073 4.267 4.340 0.000 0.000 0.209 55 L C 2.560 179.333 176.870 -0.163 0.000 1.083 55 L CA 1.312 56.000 54.840 -0.254 0.000 0.752 55 L CB -0.432 41.403 42.059 -0.374 0.000 0.899 55 L HN 0.206 nan 8.230 nan 0.000 0.433 56 K N 0.092 120.409 120.400 -0.139 0.000 2.362 56 K HA -0.145 4.175 4.320 0.000 0.000 0.200 56 K C 1.922 178.476 176.600 -0.077 0.000 1.046 56 K CA 0.810 57.044 56.287 -0.087 0.000 0.952 56 K CB 0.020 32.479 32.500 -0.069 0.000 0.753 56 K HN 0.269 nan 8.250 nan 0.000 0.466 57 K N 0.173 120.518 120.400 -0.091 0.000 2.280 57 K HA -0.101 4.219 4.320 0.000 0.000 0.202 57 K C 2.009 178.568 176.600 -0.067 0.000 1.047 57 K CA 1.607 57.848 56.287 -0.076 0.000 0.942 57 K CB -0.101 32.348 32.500 -0.086 0.000 0.739 57 K HN 0.308 nan 8.250 nan 0.000 0.457 58 T N -2.713 111.797 114.554 -0.074 0.000 2.962 58 T HA -0.007 4.343 4.350 0.000 0.000 0.270 58 T C 1.577 176.250 174.700 -0.045 0.000 1.088 58 T CA 1.004 63.067 62.100 -0.062 0.000 1.127 58 T CB -0.111 68.716 68.868 -0.069 0.000 0.883 58 T HN 0.363 nan 8.240 nan 0.000 0.493 59 G N 1.052 109.827 108.800 -0.042 0.000 2.175 59 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 59 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 59 G C 0.099 174.985 174.900 -0.023 0.000 0.982 59 G CA 0.078 45.160 45.100 -0.030 0.000 0.641 59 G HN 0.623 nan 8.290 nan 0.000 0.527 60 K N 0.666 121.050 120.400 -0.027 0.000 2.090 60 K HA 0.494 4.815 4.320 0.000 0.000 0.250 60 K C 0.175 176.769 176.600 -0.009 0.000 1.004 60 K CA -0.259 56.018 56.287 -0.017 0.000 0.919 60 K CB 0.694 33.182 32.500 -0.020 0.000 1.045 60 K HN 0.087 nan 8.250 nan 0.000 0.471 61 T N 1.516 116.072 114.554 0.003 0.000 2.761 61 T HA 0.241 4.591 4.350 0.000 0.000 0.296 61 T C -0.137 174.581 174.700 0.029 0.000 0.934 61 T CA -0.409 61.699 62.100 0.015 0.000 1.091 61 T CB 0.390 69.269 68.868 0.019 0.000 0.896 61 T HN 0.150 nan 8.240 nan 0.000 0.515 62 V N 2.971 122.908 119.914 0.040 0.000 2.656 62 V HA 0.743 4.863 4.120 0.000 0.000 0.307 62 V C 0.002 176.175 176.094 0.132 0.000 1.051 62 V CA -0.706 61.641 62.300 0.080 0.000 0.893 62 V CB 2.139 33.985 31.823 0.039 0.000 0.999 62 V HN 0.861 nan 8.190 nan 0.000 0.426 63 S N 2.254 118.072 115.700 0.197 0.000 2.627 63 S HA 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0.878 66 G HN -0.014 nan 8.290 nan 0.000 0.527 67 L N 0.850 121.900 121.223 -0.288 0.000 2.417 67 L HA 0.382 4.722 4.340 0.000 0.000 0.268 67 L C 1.421 178.197 176.870 -0.156 0.000 1.158 67 L CA -0.274 54.465 54.840 -0.169 0.000 0.819 67 L CB 0.979 42.976 42.059 -0.104 0.000 1.112 67 L HN 0.896 nan 8.230 nan 0.000 0.458 68 E N 0.000 120.126 120.200 -0.123 0.000 0.000 68 E HA 0.000 4.350 4.350 0.000 0.000 0.000 68 E CA 0.000 56.348 56.400 -0.086 0.000 0.000 68 E CB 0.000 29.665 29.700 -0.058 0.000 0.000 68 E HN 0.000 nan 8.360 nan 0.000 0.000