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 1r4q_1_K DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.690 174.700 -0.017 0.000 0.000 1 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 2 P HA 0.570 nan 4.420 nan 0.000 0.287 2 P C -1.018 176.261 177.300 -0.036 0.000 1.270 2 P CA -0.482 62.604 63.100 -0.024 0.000 0.844 2 P CB 0.734 32.422 31.700 -0.019 0.000 1.068 3 D N 0.044 120.420 120.400 -0.041 0.000 2.423 3 D HA 0.027 4.668 4.640 0.002 0.000 0.238 3 D C 0.836 177.100 176.300 -0.060 0.000 1.142 3 D CA -0.015 53.950 54.000 -0.057 0.000 0.884 3 D CB 0.577 41.345 40.800 -0.054 0.000 1.199 3 D HN 0.358 nan 8.370 nan 0.000 0.438 4 c N 2.214 120.765 118.600 -0.083 0.000 2.605 4 c HA 0.496 5.067 4.570 0.002 0.000 0.364 4 c C 0.170 174.205 174.090 -0.093 0.000 1.656 4 c CA 0.100 56.378 56.329 -0.084 0.000 2.400 4 c CB 0.400 42.848 42.510 -0.103 0.000 2.132 4 c HN 0.415 nan 8.230 nan 0.000 0.668 5 V N 1.244 121.083 119.914 -0.125 0.000 3.114 5 V HA 0.725 4.846 4.120 0.002 0.000 0.308 5 V C -1.274 174.738 176.094 -0.137 0.000 1.168 5 V CA 0.092 62.319 62.300 -0.122 0.000 1.015 5 V CB 2.257 33.996 31.823 -0.139 0.000 1.050 5 V HN 0.568 nan 8.190 nan 0.000 0.433 6 T N 3.210 117.694 114.554 -0.115 0.000 2.956 6 T HA 0.912 5.264 4.350 0.002 0.000 0.312 6 T C -0.271 174.372 174.700 -0.097 0.000 1.151 6 T CA 0.108 62.141 62.100 -0.112 0.000 1.024 6 T CB 1.351 70.167 68.868 -0.087 0.000 1.140 6 T HN 1.693 nan 8.240 nan 0.000 0.473 7 G N 1.772 110.514 108.800 -0.096 0.000 2.343 7 G HA2 0.321 4.282 3.960 0.002 0.000 0.289 7 G HA3 0.321 4.282 3.960 0.002 0.000 0.289 7 G C -1.705 173.153 174.900 -0.071 0.000 1.295 7 G CA -0.960 44.095 45.100 -0.075 0.000 0.869 7 G HN 0.660 nan 8.290 nan 0.000 0.522 8 K N -0.937 119.432 120.400 -0.052 0.000 2.117 8 K HA 0.546 4.867 4.320 0.002 0.000 0.240 8 K C -0.220 176.346 176.600 -0.056 0.000 1.031 8 K CA -0.527 55.738 56.287 -0.037 0.000 0.909 8 K CB 1.586 34.077 32.500 -0.015 0.000 1.097 8 K HN 0.194 nan 8.250 nan 0.000 0.492 9 V N 3.006 122.901 119.914 -0.033 0.000 2.339 9 V HA 0.007 4.128 4.120 0.002 0.000 0.261 9 V C 1.100 177.171 176.094 -0.038 0.000 1.058 9 V CA 0.261 62.531 62.300 -0.050 0.000 0.897 9 V CB 0.500 32.327 31.823 0.008 0.000 1.052 9 V HN 0.745 nan 8.190 nan 0.000 0.480 10 E N 3.925 124.065 120.200 -0.101 0.000 2.038 10 E HA -0.113 4.238 4.350 0.002 0.000 0.195 10 E C -0.237 176.404 176.600 0.067 0.000 1.000 10 E CA 1.783 58.154 56.400 -0.048 0.000 0.803 10 E CB 0.157 29.782 29.700 -0.124 0.000 0.750 10 E HN 0.827 nan 8.360 nan 0.000 0.448 11 Y N -1.982 118.320 120.300 0.004 0.000 2.581 11 Y HA 0.485 5.036 4.550 0.001 0.000 0.337 11 Y C -1.098 174.798 175.900 -0.007 0.000 1.108 11 Y CA -1.564 56.541 58.100 0.009 0.000 1.033 11 Y CB 0.900 39.362 38.460 0.003 0.000 1.318 11 Y HN -0.193 nan 8.280 nan 0.000 0.459 12 T N 0.243 114.954 114.554 0.261 0.000 2.861 12 T HA 0.696 5.047 4.350 0.002 0.000 0.287 12 T C -1.353 173.416 174.700 0.115 0.000 1.003 12 T CA -1.098 61.063 62.100 0.101 0.000 0.977 12 T CB 1.761 70.758 68.868 0.215 0.000 0.996 12 T HN 0.848 nan 8.240 nan 0.000 0.448 13 K N 2.033 122.409 120.400 -0.040 0.000 2.559 13 K HA 0.300 4.621 4.320 0.002 0.000 0.249 13 K C -1.420 175.209 176.600 0.048 0.000 0.958 13 K CA -0.998 55.317 56.287 0.047 0.000 0.901 13 K CB 1.222 33.745 32.500 0.039 0.000 1.124 13 K HN 0.639 nan 8.250 nan 0.000 0.437 14 Y N 4.282 124.659 120.300 0.129 0.000 2.680 14 Y HA 0.038 4.588 4.550 0.000 0.000 0.356 14 Y C -0.204 175.783 175.900 0.146 0.000 1.122 14 Y CA -0.038 58.224 58.100 0.270 0.000 1.509 14 Y CB -0.191 38.444 38.460 0.292 0.000 1.245 14 Y HN 0.610 nan 8.280 nan 0.000 0.513 15 N N 3.463 122.216 118.700 0.088 0.000 2.260 15 N HA -0.106 4.636 4.740 0.002 0.000 0.230 15 N C 0.830 176.389 175.510 0.082 0.000 1.323 15 N CA 0.566 53.657 53.050 0.068 0.000 0.897 15 N CB 0.529 39.025 38.487 0.015 0.000 1.146 15 N HN 0.779 nan 8.380 nan 0.000 0.460 16 D N -0.249 120.196 120.400 0.076 0.000 2.149 16 D HA -0.130 4.512 4.640 0.002 0.000 0.206 16 D C 0.971 177.298 176.300 0.046 0.000 0.967 16 D CA 1.156 55.209 54.000 0.089 0.000 0.848 16 D CB -0.146 40.698 40.800 0.073 0.000 0.998 16 D HN 0.620 nan 8.370 nan 0.000 0.474 17 D N -0.619 119.791 120.400 0.017 0.000 2.203 17 D HA -0.198 4.443 4.640 0.002 0.000 0.199 17 D C 0.494 176.791 176.300 -0.006 0.000 0.997 17 D CA 1.774 55.776 54.000 0.005 0.000 0.863 17 D CB -0.092 40.702 40.800 -0.009 0.000 0.928 17 D HN 0.267 nan 8.370 nan 0.000 0.458 18 D N -2.741 117.636 120.400 -0.039 0.000 3.052 18 D HA -0.132 4.509 4.640 0.002 0.000 0.169 18 D C -0.309 175.935 176.300 -0.093 0.000 0.761 18 D CA 0.897 54.829 54.000 -0.113 0.000 0.897 18 D CB -1.703 39.063 40.800 -0.057 0.000 1.156 18 D HN 0.391 nan 8.370 nan 0.000 0.431 19 T N 0.103 114.651 114.554 -0.010 0.000 2.918 19 T HA 0.385 4.736 4.350 0.002 0.000 0.302 19 T C -0.315 174.468 174.700 0.138 0.000 1.045 19 T CA -0.102 62.057 62.100 0.098 0.000 1.114 19 T CB 0.213 69.130 68.868 0.081 0.000 0.965 19 T HN 0.029 nan 8.240 nan 0.000 0.540 20 F N 2.964 122.956 119.950 0.068 0.000 2.425 20 F HA 0.596 5.122 4.527 -0.000 0.000 0.331 20 F C 0.242 176.168 175.800 0.210 0.000 1.085 20 F CA -0.401 57.646 58.000 0.079 0.000 1.028 20 F CB 1.844 40.874 39.000 0.050 0.000 1.177 20 F HN 0.497 nan 8.300 nan 0.000 0.487 21 T N 4.893 119.038 114.554 -0.681 0.000 2.886 21 T HA 0.613 4.964 4.350 0.002 0.000 0.292 21 T C -1.367 173.100 174.700 -0.388 0.000 1.012 21 T CA -0.574 61.358 62.100 -0.280 0.000 0.982 21 T CB 1.427 70.261 68.868 -0.058 0.000 1.018 21 T HN 0.526 nan 8.240 nan 0.000 0.451 22 V N 1.057 120.890 119.914 -0.136 0.000 2.709 22 V HA 0.724 4.845 4.120 0.002 0.000 0.308 22 V C -0.593 175.342 176.094 -0.265 0.000 1.062 22 V CA -1.184 61.017 62.300 -0.165 0.000 0.901 22 V CB 1.917 33.697 31.823 -0.072 0.000 1.003 22 V HN 0.804 nan 8.190 nan 0.000 0.425 23 K N 3.052 123.156 120.400 -0.495 0.000 2.316 23 K HA 0.743 5.064 4.320 0.002 0.000 0.267 23 K C -1.523 174.846 176.600 -0.385 0.000 1.025 23 K CA -0.460 55.473 56.287 -0.590 0.000 0.896 23 K CB 1.577 33.327 32.500 -1.251 0.000 1.124 23 K HN 0.738 nan 8.250 nan 0.000 0.451 24 V N 4.145 123.892 119.914 -0.277 0.000 2.531 24 V HA 0.560 4.682 4.120 0.002 0.000 0.301 24 V C 0.793 176.783 176.094 -0.174 0.000 1.034 24 V CA -0.008 62.163 62.300 -0.216 0.000 0.865 24 V CB 0.749 32.431 31.823 -0.236 0.000 0.995 24 V HN 1.138 nan 8.190 nan 0.000 0.424 25 G N 4.546 113.266 108.800 -0.134 0.000 2.536 25 G HA2 -0.234 3.727 3.960 0.002 0.000 0.280 25 G HA3 -0.234 3.727 3.960 0.002 0.000 0.280 25 G C 0.116 174.964 174.900 -0.087 0.000 1.152 25 G CA 0.472 45.513 45.100 -0.098 0.000 0.970 25 G HN 1.074 nan 8.290 nan 0.000 0.549 26 D N 0.879 121.238 120.400 -0.068 0.000 2.892 26 D HA 0.402 5.044 4.640 0.002 0.000 0.291 26 D C 0.072 176.347 176.300 -0.042 0.000 1.341 26 D CA -0.015 53.958 54.000 -0.045 0.000 0.844 26 D CB 0.417 41.203 40.800 -0.024 0.000 1.093 26 D HN 0.425 nan 8.370 nan 0.000 0.480 27 K N 0.437 120.792 120.400 -0.074 0.000 2.498 27 K HA 0.359 4.680 4.320 0.002 0.000 0.254 27 K C -0.922 175.626 176.600 -0.086 0.000 0.933 27 K CA -0.489 55.763 56.287 -0.058 0.000 0.806 27 K CB 2.868 35.326 32.500 -0.070 0.000 1.301 27 K HN 0.064 nan 8.250 nan 0.000 0.432 28 E N 2.863 123.051 120.200 -0.020 0.000 2.114 28 E HA 0.385 4.736 4.350 0.002 0.000 0.266 28 E C -0.907 175.737 176.600 0.073 0.000 0.896 28 E CA -0.380 56.019 56.400 -0.002 0.000 0.750 28 E CB 0.879 30.621 29.700 0.070 0.000 1.121 28 E HN 0.322 nan 8.360 nan 0.000 0.413 29 L N 4.120 125.383 121.223 0.067 0.000 2.319 29 L HA 0.626 4.967 4.340 0.002 0.000 0.267 29 L C -0.591 176.547 176.870 0.447 0.000 1.011 29 L CA -1.198 53.773 54.840 0.219 0.000 0.818 29 L CB 1.042 43.097 42.059 -0.006 0.000 1.316 29 L HN 0.464 nan 8.230 nan 0.000 0.432 30 F N -0.788 119.375 119.950 0.355 0.000 2.588 30 F HA 0.846 5.375 4.527 0.003 0.000 0.314 30 F C -0.619 175.116 175.800 -0.110 0.000 1.069 30 F CA -0.869 57.258 58.000 0.212 0.000 0.931 30 F CB 1.929 40.975 39.000 0.077 0.000 1.260 30 F HN 0.313 nan 8.300 nan 0.000 0.465 31 T N 1.494 115.761 114.554 -0.478 0.000 2.933 31 T HA 0.344 4.695 4.350 0.002 0.000 0.305 31 T C -0.295 174.278 174.700 -0.212 0.000 1.092 31 T CA -0.604 61.033 62.100 -0.771 0.000 1.008 31 T CB 1.225 69.411 68.868 -1.137 0.000 1.102 31 T HN 0.734 nan 8.240 nan 0.000 0.469 32 N N 1.976 120.559 118.700 -0.195 0.000 2.299 32 N HA 0.091 4.832 4.740 0.002 0.000 0.187 32 N C 0.033 175.538 175.510 -0.008 0.000 1.099 32 N CA 0.008 53.050 53.050 -0.014 0.000 0.867 32 N CB 0.314 38.822 38.487 0.034 0.000 0.974 32 N HN 0.393 nan 8.380 nan 0.000 0.477 33 R N 1.293 121.750 120.500 -0.073 0.000 2.404 33 R HA -0.064 4.277 4.340 0.002 0.000 0.315 33 R C 1.187 177.510 176.300 0.039 0.000 1.032 33 R CA -0.318 55.768 56.100 -0.023 0.000 0.992 33 R CB -0.383 29.850 30.300 -0.112 0.000 0.959 33 R HN 0.378 nan 8.270 nan 0.000 0.428 34 W N 5.807 127.065 121.300 -0.070 0.000 2.302 34 W HA -0.290 4.372 4.660 0.004 0.000 0.320 34 W C 1.032 177.506 176.519 -0.075 0.000 1.241 34 W CA 1.660 58.966 57.345 -0.065 0.000 1.264 34 W CB -0.546 28.892 29.460 -0.038 0.000 1.154 34 W HN 0.487 nan 8.180 nan 0.000 0.483 35 N N 0.317 118.847 118.700 -0.284 0.000 2.250 35 N HA -0.099 4.642 4.740 0.002 0.000 0.181 35 N C 1.932 177.326 175.510 -0.193 0.000 1.017 35 N CA 1.514 54.348 53.050 -0.359 0.000 0.866 35 N CB -0.638 37.430 38.487 -0.698 0.000 0.985 35 N HN 0.342 nan 8.380 nan 0.000 0.429 36 L N 0.633 121.762 121.223 -0.157 0.000 2.263 36 L HA -0.213 4.128 4.340 0.002 0.000 0.216 36 L C 1.552 178.420 176.870 -0.004 0.000 1.111 36 L CA 1.295 56.117 54.840 -0.030 0.000 0.773 36 L CB -0.136 41.913 42.059 -0.017 0.000 0.906 36 L HN 0.387 nan 8.230 nan 0.000 0.439 37 Q N -1.349 118.371 119.800 -0.133 0.000 2.187 37 Q HA -0.110 4.231 4.340 0.002 0.000 0.199 37 Q C 2.160 178.021 176.000 -0.231 0.000 0.957 37 Q CA 1.581 57.174 55.803 -0.350 0.000 0.857 37 Q CB 0.088 28.431 28.738 -0.659 0.000 0.929 37 Q HN 0.509 nan 8.270 nan 0.000 0.453 38 S N 1.052 116.684 115.700 -0.114 0.000 2.414 38 S HA -0.012 4.459 4.470 0.002 0.000 0.227 38 S C 1.975 176.557 174.600 -0.029 0.000 1.022 38 S CA 0.590 58.757 58.200 -0.055 0.000 0.958 38 S CB -0.120 63.058 63.200 -0.037 0.000 0.797 38 S HN 0.231 nan 8.310 nan 0.000 0.493 39 L N 1.091 122.288 121.223 -0.044 0.000 2.017 39 L HA -0.043 4.298 4.340 0.002 0.000 0.208 39 L C 2.322 179.260 176.870 0.114 0.000 1.073 39 L CA 1.104 55.883 54.840 -0.102 0.000 0.745 39 L CB -0.667 41.261 42.059 -0.218 0.000 0.894 39 L HN 0.256 nan 8.230 nan 0.000 0.432 40 L N -0.630 120.745 121.223 0.254 0.000 2.131 40 L HA -0.224 4.117 4.340 0.002 0.000 0.210 40 L C 2.532 179.554 176.870 0.254 0.000 1.092 40 L CA 0.988 56.033 54.840 0.342 0.000 0.759 40 L CB -0.260 42.035 42.059 0.394 0.000 0.903 40 L HN 0.247 nan 8.230 nan 0.000 0.435 41 L N -1.008 120.321 121.223 0.176 0.000 2.027 41 L HA -0.202 4.139 4.340 0.002 0.000 0.206 41 L C 2.650 179.590 176.870 0.116 0.000 1.074 41 L CA 1.331 56.269 54.840 0.164 0.000 0.745 41 L CB -0.172 41.955 42.059 0.114 0.000 0.898 41 L HN 0.157 nan 8.230 nan 0.000 0.433 42 S N -0.435 115.307 115.700 0.069 0.000 2.419 42 S HA -0.154 4.317 4.470 0.002 0.000 0.233 42 S C 2.020 176.661 174.600 0.069 0.000 1.016 42 S CA 0.947 59.171 58.200 0.039 0.000 0.974 42 S CB -0.338 62.849 63.200 -0.022 0.000 0.786 42 S HN 0.552 nan 8.310 nan 0.000 0.492 43 A N 1.526 124.423 122.820 0.128 0.000 1.855 43 A HA -0.153 4.168 4.320 0.002 0.000 0.215 43 A C 2.141 179.800 177.584 0.126 0.000 1.191 43 A CA 1.497 53.640 52.037 0.176 0.000 0.613 43 A CB -0.783 18.404 19.000 0.312 0.000 0.829 43 A HN 0.502 nan 8.150 nan 0.000 0.442 44 Q N -0.545 119.334 119.800 0.132 0.000 1.975 44 Q HA -0.157 4.184 4.340 0.002 0.000 0.205 44 Q C 1.891 177.942 176.000 0.085 0.000 0.990 44 Q CA 1.867 57.734 55.803 0.106 0.000 0.845 44 Q CB -0.265 28.551 28.738 0.130 0.000 0.913 44 Q HN 0.646 nan 8.270 nan 0.000 0.420 45 I N 1.015 121.636 120.570 0.085 0.000 3.164 45 I HA -0.154 4.017 4.170 0.002 0.000 0.278 45 I C 0.874 177.020 176.117 0.049 0.000 1.320 45 I CA 1.502 62.841 61.300 0.065 0.000 1.422 45 I CB -0.017 38.021 38.000 0.062 0.000 1.066 45 I HN 0.436 nan 8.210 nan 0.000 0.503 46 T N -4.348 110.237 114.554 0.050 0.000 3.087 46 T HA 0.293 4.644 4.350 0.002 0.000 0.283 46 T C 1.139 175.862 174.700 0.040 0.000 0.956 46 T CA 0.323 62.446 62.100 0.039 0.000 0.894 46 T CB 0.653 69.541 68.868 0.033 0.000 1.160 46 T HN 0.349 nan 8.240 nan 0.000 0.532 47 G N 2.357 111.185 108.800 0.046 0.000 2.182 47 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 47 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 47 G C 0.018 174.941 174.900 0.038 0.000 1.042 47 G CA 0.361 45.484 45.100 0.039 0.000 0.775 47 G HN 0.608 nan 8.290 nan 0.000 0.501 48 M N -0.115 119.519 119.600 0.057 0.000 2.114 48 M HA 0.434 4.915 4.480 0.002 0.000 0.293 48 M C 0.715 177.036 176.300 0.035 0.000 1.201 48 M CA 0.399 55.736 55.300 0.061 0.000 1.107 48 M CB 0.544 33.215 32.600 0.117 0.000 1.405 48 M HN 0.112 nan 8.290 nan 0.000 0.486 49 T N 1.478 116.042 114.554 0.017 0.000 2.797 49 T HA 0.593 4.945 4.350 0.002 0.000 0.279 49 T C -0.615 174.052 174.700 -0.056 0.000 0.991 49 T CA -0.783 61.303 62.100 -0.024 0.000 0.979 49 T CB 1.271 70.124 68.868 -0.025 0.000 0.943 49 T HN 0.538 nan 8.240 nan 0.000 0.444 50 V N 0.723 120.567 119.914 -0.116 0.000 2.960 50 V HA 0.900 5.021 4.120 0.002 0.000 0.315 50 V C -0.415 175.549 176.094 -0.216 0.000 1.087 50 V CA -0.747 61.419 62.300 -0.223 0.000 0.982 50 V CB 2.162 33.789 31.823 -0.327 0.000 1.039 50 V HN 0.765 nan 8.190 nan 0.000 0.437 51 T N 3.716 118.121 114.554 -0.249 0.000 2.809 51 T HA 0.652 5.004 4.350 0.002 0.000 0.284 51 T C -0.431 174.119 174.700 -0.251 0.000 0.992 51 T CA -0.037 61.942 62.100 -0.202 0.000 0.957 51 T CB 0.858 69.640 68.868 -0.144 0.000 0.942 51 T HN 0.638 nan 8.240 nan 0.000 0.439 52 I N 3.499 123.907 120.570 -0.270 0.000 2.359 52 I HA 0.395 4.566 4.170 0.002 0.000 0.294 52 I C 0.203 176.206 176.117 -0.190 0.000 0.987 52 I CA -0.716 60.397 61.300 -0.312 0.000 1.225 52 I CB 1.296 38.968 38.000 -0.546 0.000 1.366 52 I HN 0.311 nan 8.210 nan 0.000 0.466 53 K N 3.956 124.289 120.400 -0.112 0.000 2.182 53 K HA 0.740 5.062 4.320 0.002 0.000 0.262 53 K C -0.570 176.020 176.600 -0.017 0.000 0.957 53 K CA -0.607 55.644 56.287 -0.061 0.000 0.842 53 K CB 2.128 34.600 32.500 -0.045 0.000 1.099 53 K HN 0.563 nan 8.250 nan 0.000 0.438 54 T N 0.456 114.994 114.554 -0.027 0.000 2.843 54 T HA 0.129 4.480 4.350 0.002 0.000 0.337 54 T C -0.429 174.255 174.700 -0.027 0.000 1.754 54 T CA -0.703 61.389 62.100 -0.014 0.000 1.052 54 T CB 0.856 69.725 68.868 0.003 0.000 1.588 54 T HN 0.585 nan 8.240 nan 0.000 0.493 55 N N 1.366 120.055 118.700 -0.018 0.000 2.251 55 N HA 0.078 4.819 4.740 0.002 0.000 0.181 55 N C 1.452 176.946 175.510 -0.027 0.000 1.019 55 N CA 1.010 54.055 53.050 -0.009 0.000 0.862 55 N CB -0.329 38.165 38.487 0.010 0.000 0.992 55 N HN 0.751 nan 8.380 nan 0.000 0.429 56 A N 1.058 123.840 122.820 -0.063 0.000 2.849 56 A HA 0.010 4.331 4.320 0.002 0.000 0.246 56 A C 0.631 177.939 177.584 -0.460 0.000 1.820 56 A CA -0.072 51.827 52.037 -0.230 0.000 1.512 56 A CB -1.433 17.472 19.000 -0.159 0.000 0.884 56 A HN 0.376 nan 8.150 nan 0.000 0.626 57 c N 2.555 121.024 118.600 -0.219 0.000 2.896 57 c HA 0.520 5.092 4.570 0.002 0.000 0.499 57 c C 0.177 174.218 174.090 -0.081 0.000 1.022 57 c CA -0.291 55.946 56.329 -0.155 0.000 1.127 57 c CB -2.571 39.902 42.510 -0.062 0.000 1.452 57 c HN 0.838 nan 8.230 nan 0.000 0.580 58 H N 0.576 119.670 119.070 0.039 0.000 3.014 58 H HA 0.460 5.017 4.556 0.003 0.000 0.337 58 H C -0.657 174.702 175.328 0.052 0.000 1.320 58 H CA -1.036 55.033 56.048 0.035 0.000 1.128 58 H CB -0.238 29.546 29.762 0.036 0.000 1.862 58 H HN 0.130 nan 8.280 nan 0.000 0.536 59 N N 0.182 119.035 118.700 0.255 0.000 2.353 59 N HA 0.208 4.949 4.740 0.002 0.000 0.248 59 N C 1.424 177.117 175.510 0.305 0.000 1.240 59 N CA 2.196 55.362 53.050 0.195 0.000 0.862 59 N CB 0.483 39.041 38.487 0.119 0.000 1.086 59 N HN 1.130 nan 8.380 nan 0.000 0.453 60 G N 0.349 109.288 108.800 0.232 0.000 2.189 60 G HA2 -0.243 3.719 3.960 0.002 0.000 0.267 60 G HA3 -0.243 3.719 3.960 0.002 0.000 0.267 60 G C 0.590 175.729 174.900 0.399 0.000 0.975 60 G CA 0.444 45.689 45.100 0.242 0.000 0.644 60 G HN 0.890 nan 8.290 nan 0.000 0.537 61 G N 0.165 109.127 108.800 0.271 0.000 2.491 61 G HA2 0.621 4.582 3.960 0.002 0.000 0.242 61 G HA3 0.621 4.582 3.960 0.002 0.000 0.242 61 G C 0.573 175.645 174.900 0.287 0.000 1.266 61 G CA 0.566 45.686 45.100 0.033 0.000 0.844 61 G HN 1.239 nan 8.290 nan 0.000 0.571 62 G N -0.202 108.697 108.800 0.166 0.000 2.371 62 G HA2 0.696 4.657 3.960 0.002 0.000 0.326 62 G HA3 0.696 4.657 3.960 0.002 0.000 0.326 62 G C -0.770 174.030 174.900 -0.167 0.000 1.127 62 G CA -0.631 44.246 45.100 -0.371 0.000 0.885 62 G HN 0.839 nan 8.290 nan 0.000 0.477 63 F N -0.469 119.251 119.950 -0.382 0.000 2.629 63 F HA 0.757 5.284 4.527 0.001 0.000 0.316 63 F C 0.405 176.084 175.800 -0.202 0.000 1.081 63 F CA -1.146 56.718 58.000 -0.228 0.000 0.954 63 F CB 2.151 41.042 39.000 -0.182 0.000 1.337 63 F HN 0.434 nan 8.300 nan 0.000 0.474 64 S N -1.978 113.674 115.700 -0.079 0.000 2.874 64 S HA 0.316 4.787 4.470 0.002 0.000 0.257 64 S C -0.649 173.964 174.600 0.022 0.000 0.975 64 S CA -0.409 57.713 58.200 -0.130 0.000 1.326 64 S CB -0.357 62.757 63.200 -0.144 0.000 1.215 64 S HN 0.701 nan 8.310 nan 0.000 0.679 65 E N 1.199 121.464 120.200 0.108 0.000 2.199 65 E HA 0.691 5.042 4.350 0.002 0.000 0.265 65 E C -1.572 175.052 176.600 0.040 0.000 0.882 65 E CA -0.679 55.754 56.400 0.054 0.000 0.759 65 E CB 2.456 32.164 29.700 0.014 0.000 1.148 65 E HN 0.157 nan 8.360 nan 0.000 0.412 66 V N 3.918 123.808 119.914 -0.040 0.000 3.012 66 V HA 0.463 4.584 4.120 0.002 0.000 0.307 66 V C -0.755 175.146 176.094 -0.322 0.000 1.166 66 V CA -0.737 61.412 62.300 -0.252 0.000 0.974 66 V CB 2.179 33.749 31.823 -0.421 0.000 1.040 66 V HN 0.576 nan 8.190 nan 0.000 0.428 67 I N 3.672 124.003 120.570 -0.398 0.000 2.410 67 I HA 0.464 4.635 4.170 0.002 0.000 0.286 67 I C -1.157 174.734 176.117 -0.377 0.000 1.009 67 I CA -0.179 60.971 61.300 -0.250 0.000 1.111 67 I CB 1.326 39.250 38.000 -0.126 0.000 1.262 67 I HN 0.399 nan 8.210 nan 0.000 0.443 68 F N 5.634 125.574 119.950 -0.017 0.000 2.404 68 F HA 0.493 5.021 4.527 0.002 0.000 0.358 68 F C 0.951 176.742 175.800 -0.016 0.000 1.120 68 F CA -0.486 57.505 58.000 -0.016 0.000 1.144 68 F CB 0.382 39.376 39.000 -0.011 0.000 1.133 68 F HN 0.353 nan 8.300 nan 0.000 0.495 69 R N 0.000 120.553 120.500 0.088 0.000 2.786 69 R HA 0.000 4.341 4.340 0.002 0.000 0.208 69 R CA 0.000 56.132 56.100 0.053 0.000 0.921 69 R CB 0.000 30.304 30.300 0.006 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535