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 2xte_1_C DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 I N 3.077 123.643 120.570 -0.006 0.000 2.447 3 I HA 0.835 5.005 4.170 -0.001 0.000 0.287 3 I C 0.272 176.397 176.117 0.013 0.000 1.023 3 I CA 0.449 61.750 61.300 0.002 0.000 1.083 3 I CB 0.786 38.783 38.000 -0.004 0.000 1.245 3 I HN 0.659 nan 8.210 nan 0.000 0.434 4 T N 2.945 117.513 114.554 0.024 0.000 2.824 4 T HA 0.349 4.699 4.350 -0.001 0.000 0.277 4 T C 1.366 176.093 174.700 0.046 0.000 0.975 4 T CA 0.624 62.743 62.100 0.031 0.000 0.966 4 T CB 1.284 70.171 68.868 0.032 0.000 1.054 4 T HN 0.894 nan 8.240 nan 0.000 0.533 5 S N 0.564 116.291 115.700 0.045 0.000 2.414 5 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 5 S C 1.589 176.241 174.600 0.086 0.000 1.041 5 S CA 2.310 60.544 58.200 0.057 0.000 1.114 5 S CB -1.312 61.914 63.200 0.043 0.000 1.064 5 S HN 0.872 nan 8.310 nan 0.000 0.420 6 D N 0.869 121.321 120.400 0.088 0.000 2.218 6 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 6 D C 2.027 178.433 176.300 0.177 0.000 1.007 6 D CA 1.712 55.788 54.000 0.126 0.000 0.879 6 D CB -0.337 40.531 40.800 0.113 0.000 0.918 6 D HN 0.620 nan 8.370 nan 0.000 0.449 7 E N -0.192 120.091 120.200 0.138 0.000 2.015 7 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 7 E C 2.212 178.913 176.600 0.169 0.000 0.991 7 E CA 0.675 57.160 56.400 0.143 0.000 0.802 7 E CB -0.245 29.501 29.700 0.076 0.000 0.759 7 E HN 0.096 nan 8.360 nan 0.000 0.447 8 V N 2.282 122.271 119.914 0.124 0.000 2.546 8 V HA -0.272 3.847 4.120 -0.001 0.000 0.254 8 V C 1.533 177.721 176.094 0.156 0.000 1.076 8 V CA 1.792 64.159 62.300 0.112 0.000 1.087 8 V CB -0.422 31.445 31.823 0.073 0.000 0.674 8 V HN 0.254 nan 8.190 nan 0.000 0.470 9 N N 0.012 118.846 118.700 0.224 0.000 2.051 9 N HA -0.162 4.578 4.740 -0.001 0.000 0.192 9 N C 1.741 177.447 175.510 0.328 0.000 1.049 9 N CA 2.173 55.422 53.050 0.332 0.000 0.845 9 N CB -0.762 37.946 38.487 0.369 0.000 1.031 9 N HN 0.593 nan 8.380 nan 0.000 0.425 10 F N 1.436 121.528 119.950 0.237 0.000 2.063 10 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 10 F C 2.228 178.121 175.800 0.154 0.000 1.109 10 F CA 0.828 58.980 58.000 0.253 0.000 1.212 10 F CB -0.223 38.886 39.000 0.181 0.000 0.973 10 F HN -0.032 nan 8.300 nan 0.000 0.480 11 L N 0.036 121.492 121.223 0.387 0.000 2.030 11 L HA -0.291 4.049 4.340 -0.001 0.000 0.222 11 L C 2.303 179.266 176.870 0.156 0.000 1.082 11 L CA 1.744 56.716 54.840 0.219 0.000 0.785 11 L CB -1.296 40.843 42.059 0.133 0.000 0.895 11 L HN 0.072 nan 8.230 nan 0.000 0.439 12 V N -1.903 118.059 119.914 0.079 0.000 2.346 12 V HA -0.277 3.843 4.120 -0.001 0.000 0.244 12 V C 2.176 178.228 176.094 -0.070 0.000 1.037 12 V CA 1.426 63.697 62.300 -0.047 0.000 1.029 12 V CB -0.872 30.821 31.823 -0.217 0.000 0.663 12 V HN 0.523 nan 8.190 nan 0.000 0.454 13 Y N 1.821 121.942 120.300 -0.298 0.000 2.096 13 Y HA -0.318 4.232 4.550 -0.000 0.000 0.278 13 Y C 2.684 178.532 175.900 -0.087 0.000 1.192 13 Y CA 1.837 59.768 58.100 -0.282 0.000 1.143 13 Y CB -0.592 37.769 38.460 -0.165 0.000 0.963 13 Y HN 0.073 nan 8.280 nan 0.000 0.505 14 R N -0.593 119.787 120.500 -0.199 0.000 2.113 14 R HA -0.292 4.048 4.340 -0.001 0.000 0.231 14 R C 2.212 178.466 176.300 -0.076 0.000 1.129 14 R CA 2.141 58.128 56.100 -0.189 0.000 0.915 14 R CB -1.854 28.477 30.300 0.053 0.000 0.837 14 R HN 0.608 nan 8.270 nan 0.000 0.430 15 Y N 1.870 122.118 120.300 -0.086 0.000 2.073 15 Y HA -0.362 4.188 4.550 -0.000 0.000 0.270 15 Y C 2.342 178.217 175.900 -0.042 0.000 1.226 15 Y CA 2.288 60.356 58.100 -0.053 0.000 1.117 15 Y CB -0.582 37.865 38.460 -0.022 0.000 0.939 15 Y HN 0.051 nan 8.280 nan 0.000 0.504 16 L N -0.184 121.192 121.223 0.255 0.000 1.990 16 L HA -0.322 4.018 4.340 -0.001 0.000 0.213 16 L C 2.628 179.532 176.870 0.056 0.000 1.072 16 L CA 1.940 56.947 54.840 0.279 0.000 0.755 16 L CB -0.963 41.242 42.059 0.243 0.000 0.889 16 L HN 0.350 nan 8.230 nan 0.000 0.432 17 Q N 0.137 119.902 119.800 -0.058 0.000 1.927 17 Q HA -0.278 4.062 4.340 -0.001 0.000 0.210 17 Q C 2.199 178.095 176.000 -0.173 0.000 1.001 17 Q CA 2.129 57.864 55.803 -0.113 0.000 0.862 17 Q CB -0.258 28.365 28.738 -0.192 0.000 0.934 17 Q HN 0.448 nan 8.270 nan 0.000 0.420 18 E N 0.083 120.159 120.200 -0.206 0.000 2.108 18 E HA -0.226 4.124 4.350 -0.001 0.000 0.203 18 E C 1.985 178.384 176.600 -0.335 0.000 1.022 18 E CA 1.644 57.902 56.400 -0.237 0.000 0.823 18 E CB -0.092 29.472 29.700 -0.225 0.000 0.744 18 E HN 0.167 nan 8.360 nan 0.000 0.456 19 S N -1.112 114.287 115.700 -0.502 0.000 2.555 19 S HA 0.058 4.528 4.470 -0.001 0.000 0.230 19 S C 1.217 175.383 174.600 -0.724 0.000 0.978 19 S CA 0.624 58.396 58.200 -0.713 0.000 0.934 19 S CB 0.438 62.990 63.200 -1.080 0.000 0.766 19 S HN 0.555 nan 8.310 nan 0.000 0.533 20 G N 1.038 109.561 108.800 -0.461 0.000 2.142 20 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.225 20 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.225 20 G C -0.064 174.727 174.900 -0.181 0.000 1.015 20 G CA -0.431 44.489 45.100 -0.299 0.000 0.716 20 G HN 0.427 nan 8.290 nan 0.000 0.508 21 F N 1.458 121.387 119.950 -0.034 0.000 2.987 21 F HA 0.457 4.984 4.527 -0.000 0.000 0.302 21 F C 1.794 177.610 175.800 0.026 0.000 1.221 21 F CA -0.509 57.503 58.000 0.019 0.000 1.307 21 F CB 0.280 39.321 39.000 0.069 0.000 1.108 21 F HN 0.184 nan 8.300 nan 0.000 0.521 22 S N 0.154 115.916 115.700 0.104 0.000 2.381 22 S HA -0.270 4.200 4.470 -0.001 0.000 0.230 22 S C 2.296 176.955 174.600 0.097 0.000 1.052 22 S CA 1.900 60.109 58.200 0.015 0.000 1.068 22 S CB -0.224 62.885 63.200 -0.153 0.000 0.918 22 S HN 0.507 nan 8.310 nan 0.000 0.448 23 H N 0.676 119.862 119.070 0.192 0.000 2.352 23 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 23 H C 2.633 178.099 175.328 0.231 0.000 1.097 23 H CA 1.753 57.927 56.048 0.209 0.000 1.311 23 H CB -0.902 28.946 29.762 0.144 0.000 1.377 23 H HN 0.410 nan 8.280 nan 0.000 0.504 24 S N 0.543 116.430 115.700 0.313 0.000 2.406 24 S HA -0.018 4.452 4.470 -0.001 0.000 0.228 24 S C 2.454 177.223 174.600 0.282 0.000 1.020 24 S CA 0.602 58.942 58.200 0.232 0.000 0.965 24 S CB -0.171 63.108 63.200 0.132 0.000 0.798 24 S HN 0.532 nan 8.310 nan 0.000 0.488 25 A N 1.885 124.895 122.820 0.316 0.000 1.859 25 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 25 A C 1.891 179.721 177.584 0.409 0.000 1.198 25 A CA 1.799 54.077 52.037 0.400 0.000 0.629 25 A CB -1.089 18.107 19.000 0.326 0.000 0.830 25 A HN 0.481 nan 8.150 nan 0.000 0.446 26 F N 1.287 121.357 119.950 0.200 0.000 2.069 26 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 26 F C 2.508 178.353 175.800 0.075 0.000 1.113 26 F CA 2.398 60.474 58.000 0.127 0.000 1.214 26 F CB -1.008 38.061 39.000 0.116 0.000 0.978 26 F HN 0.222 nan 8.300 nan 0.000 0.474 27 T N 0.966 115.446 114.554 -0.122 0.000 2.643 27 T HA -0.230 4.120 4.350 -0.001 0.000 0.264 27 T C 1.747 176.328 174.700 -0.197 0.000 1.045 27 T CA 1.795 63.737 62.100 -0.263 0.000 1.155 27 T CB -0.985 67.855 68.868 -0.047 0.000 0.863 27 T HN 0.376 nan 8.240 nan 0.000 0.420 28 F N 1.864 121.722 119.950 -0.153 0.000 2.043 28 F HA -0.077 4.449 4.527 -0.001 0.000 0.297 28 F C 2.490 178.104 175.800 -0.310 0.000 1.121 28 F CA 1.641 59.540 58.000 -0.168 0.000 1.199 28 F CB -0.990 37.978 39.000 -0.052 0.000 0.968 28 F HN 0.218 nan 8.300 nan 0.000 0.478 29 G N 0.453 109.198 108.800 -0.092 0.000 2.679 29 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.222 29 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.222 29 G C 1.688 176.281 174.900 -0.512 0.000 1.164 29 G CA 2.262 47.039 45.100 -0.539 0.000 0.769 29 G HN 0.378 nan 8.290 nan 0.000 0.610 30 I N 0.220 120.509 120.570 -0.468 0.000 2.235 30 I HA 0.032 4.201 4.170 -0.001 0.000 0.241 30 I C 2.513 178.262 176.117 -0.614 0.000 1.085 30 I CA 1.414 62.433 61.300 -0.469 0.000 1.378 30 I CB -1.130 36.599 38.000 -0.451 0.000 1.076 30 I HN 0.513 nan 8.210 nan 0.000 0.415 31 E N 1.152 120.995 120.200 -0.596 0.000 2.171 31 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 31 E C 2.066 178.208 176.600 -0.763 0.000 0.997 31 E CA 1.761 57.785 56.400 -0.626 0.000 0.810 31 E CB -0.124 29.282 29.700 -0.490 0.000 0.738 31 E HN 0.746 nan 8.360 nan 0.000 0.467 32 S N -0.706 114.490 115.700 -0.840 0.000 2.593 32 S HA -0.053 4.417 4.470 -0.001 0.000 0.217 32 S C 0.046 174.433 174.600 -0.354 0.000 0.966 32 S CA -0.103 57.678 58.200 -0.698 0.000 0.914 32 S CB -0.099 62.523 63.200 -0.963 0.000 0.776 32 S HN 0.318 nan 8.310 nan 0.000 0.523 33 H N -0.110 118.797 119.070 -0.273 0.000 2.496 33 H HA -0.123 4.433 4.556 -0.001 0.000 0.323 33 H C 0.965 176.206 175.328 -0.144 0.000 1.054 33 H CA 0.733 56.676 56.048 -0.175 0.000 1.095 33 H CB -2.062 27.625 29.762 -0.124 0.000 1.595 33 H HN 0.432 nan 8.280 nan 0.000 0.388 34 I N 0.644 121.126 120.570 -0.146 0.000 2.876 34 I HA -0.099 4.071 4.170 -0.001 0.000 0.264 34 I C 1.995 178.088 176.117 -0.040 0.000 1.204 34 I CA 1.373 62.586 61.300 -0.146 0.000 1.485 34 I CB -0.162 37.590 38.000 -0.414 0.000 1.103 34 I HN 0.645 nan 8.210 nan 0.000 0.446 35 S N -1.348 114.339 115.700 -0.023 0.000 2.679 35 S HA 0.131 4.601 4.470 -0.001 0.000 0.233 35 S C 1.138 175.765 174.600 0.046 0.000 0.951 35 S CA 0.119 58.337 58.200 0.031 0.000 0.973 35 S CB 0.087 63.303 63.200 0.027 0.000 0.778 35 S HN 0.726 nan 8.310 nan 0.000 0.477 36 Q N 0.050 119.880 119.800 0.051 0.000 2.046 36 Q HA 0.299 4.639 4.340 -0.001 0.000 0.226 36 Q C -0.072 175.962 176.000 0.058 0.000 0.755 36 Q CA -0.054 55.776 55.803 0.045 0.000 0.924 36 Q CB 1.040 29.790 28.738 0.020 0.000 1.188 36 Q HN 0.432 nan 8.270 nan 0.000 0.450 37 S N 0.932 116.680 115.700 0.080 0.000 2.465 37 S HA 0.117 4.587 4.470 -0.001 0.000 0.280 37 S C -0.110 174.577 174.600 0.144 0.000 1.232 37 S CA -0.221 58.044 58.200 0.109 0.000 1.066 37 S CB 0.014 63.292 63.200 0.129 0.000 0.929 37 S HN 0.310 nan 8.310 nan 0.000 0.494 38 N N 4.455 123.219 118.700 0.107 0.000 2.819 38 N HA 0.221 4.961 4.740 -0.001 0.000 0.284 38 N C -1.058 174.506 175.510 0.089 0.000 1.196 38 N CA -0.042 53.062 53.050 0.090 0.000 1.114 38 N CB -0.085 38.435 38.487 0.054 0.000 1.437 38 N HN 0.337 nan 8.380 nan 0.000 0.518 39 I N 1.084 121.729 120.570 0.125 0.000 2.545 39 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 39 I C 0.056 176.155 176.117 -0.030 0.000 1.040 39 I CA -1.352 59.954 61.300 0.009 0.000 1.068 39 I CB 1.473 39.420 38.000 -0.088 0.000 1.251 39 I HN 0.383 nan 8.210 nan 0.000 0.424 40 N N 3.030 121.678 118.700 -0.086 0.000 2.482 40 N HA 0.217 4.956 4.740 -0.001 0.000 0.242 40 N C 1.218 176.617 175.510 -0.185 0.000 1.100 40 N CA 0.430 53.435 53.050 -0.075 0.000 0.946 40 N CB 1.591 40.053 38.487 -0.041 0.000 1.227 40 N HN 0.943 nan 8.380 nan 0.000 0.508 41 G N 1.437 110.118 108.800 -0.198 0.000 2.408 41 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 41 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 41 G C 1.286 176.108 174.900 -0.130 0.000 1.150 41 G CA 1.250 46.140 45.100 -0.349 0.000 0.776 41 G HN 0.635 nan 8.290 nan 0.000 0.542 42 T N -0.724 113.809 114.554 -0.034 0.000 3.139 42 T HA 0.141 4.490 4.350 -0.001 0.000 0.267 42 T C 1.231 175.906 174.700 -0.042 0.000 1.164 42 T CA 0.513 62.603 62.100 -0.017 0.000 1.075 42 T CB -0.320 68.551 68.868 0.006 0.000 0.904 42 T HN 0.180 nan 8.240 nan 0.000 0.540 43 L N 0.542 121.716 121.223 -0.081 0.000 3.255 43 L HA 0.623 4.963 4.340 -0.001 0.000 0.293 43 L C -0.497 176.309 176.870 -0.107 0.000 1.302 43 L CA -0.604 54.190 54.840 -0.077 0.000 0.977 43 L CB 1.196 43.218 42.059 -0.062 0.000 1.390 43 L HN 0.076 nan 8.230 nan 0.000 0.588 44 V N 0.597 120.438 119.914 -0.120 0.000 2.932 44 V HA 0.623 4.743 4.120 -0.001 0.000 0.307 44 V C -2.284 173.774 176.094 -0.060 0.000 1.147 44 V CA -1.211 61.024 62.300 -0.108 0.000 0.951 44 V CB 3.409 35.124 31.823 -0.181 0.000 1.031 44 V HN 0.063 nan 8.190 nan 0.000 0.426 45 P HA 0.569 nan 4.420 nan 0.000 0.278 45 P C -2.875 174.420 177.300 -0.009 0.000 1.266 45 P CA -1.849 61.240 63.100 -0.019 0.000 0.807 45 P CB -0.025 31.666 31.700 -0.016 0.000 1.094 46 P HA 0.174 nan 4.420 nan 0.000 0.272 46 P C -0.131 177.160 177.300 -0.015 0.000 1.240 46 P CA 0.135 63.223 63.100 -0.020 0.000 0.791 46 P CB -0.095 31.587 31.700 -0.030 0.000 0.978 47 A N 0.575 123.380 122.820 -0.025 0.000 2.771 47 A HA -0.229 4.091 4.320 -0.001 0.000 0.294 47 A C 1.718 179.317 177.584 0.023 0.000 1.500 47 A CA 1.287 53.316 52.037 -0.012 0.000 0.829 47 A CB -2.185 16.802 19.000 -0.022 0.000 0.998 47 A HN 0.613 nan 8.150 nan 0.000 0.526 48 A N -1.345 121.495 122.820 0.034 0.000 1.898 48 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 48 A C 1.958 179.579 177.584 0.061 0.000 1.181 48 A CA 1.893 53.954 52.037 0.040 0.000 0.620 48 A CB -0.310 18.713 19.000 0.038 0.000 0.819 48 A HN 1.516 nan 8.150 nan 0.000 0.442 49 L N 0.291 121.575 121.223 0.103 0.000 1.988 49 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 49 L C 2.525 179.463 176.870 0.113 0.000 1.071 49 L CA 2.134 57.042 54.840 0.113 0.000 0.744 49 L CB -0.522 41.637 42.059 0.167 0.000 0.893 49 L HN 0.311 nan 8.230 nan 0.000 0.433 50 I N -1.309 119.364 120.570 0.172 0.000 2.381 50 I HA -0.254 3.915 4.170 -0.001 0.000 0.255 50 I C 2.566 178.728 176.117 0.075 0.000 1.140 50 I CA 1.365 62.752 61.300 0.145 0.000 1.404 50 I CB -2.112 35.961 38.000 0.122 0.000 1.075 50 I HN 0.424 nan 8.210 nan 0.000 0.433 51 S N 0.167 115.900 115.700 0.055 0.000 2.315 51 S HA -0.067 4.403 4.470 -0.001 0.000 0.211 51 S C 2.281 176.898 174.600 0.029 0.000 1.029 51 S CA 1.277 59.498 58.200 0.035 0.000 0.956 51 S CB -0.419 62.795 63.200 0.024 0.000 0.918 51 S HN 0.463 nan 8.310 nan 0.000 0.470 52 I N 2.451 123.036 120.570 0.024 0.000 2.290 52 I HA -0.158 4.011 4.170 -0.001 0.000 0.253 52 I C 2.303 178.425 176.117 0.010 0.000 1.112 52 I CA 0.688 61.995 61.300 0.012 0.000 1.377 52 I CB -1.596 36.407 38.000 0.005 0.000 1.060 52 I HN 0.256 nan 8.210 nan 0.000 0.428 53 L N 0.060 121.293 121.223 0.018 0.000 1.956 53 L HA -0.241 4.099 4.340 -0.001 0.000 0.216 53 L C 2.635 179.519 176.870 0.024 0.000 1.073 53 L CA 2.350 57.200 54.840 0.017 0.000 0.762 53 L CB -1.763 40.309 42.059 0.022 0.000 0.889 53 L HN 0.357 nan 8.230 nan 0.000 0.433 54 Q N -0.276 119.543 119.800 0.030 0.000 2.268 54 Q HA -0.234 4.105 4.340 -0.001 0.000 0.210 54 Q C 2.031 178.053 176.000 0.037 0.000 0.988 54 Q CA 1.849 57.671 55.803 0.032 0.000 0.883 54 Q CB -0.012 28.745 28.738 0.031 0.000 0.911 54 Q HN 0.451 nan 8.270 nan 0.000 0.430 55 K N -2.232 118.190 120.400 0.036 0.000 2.242 55 K HA 0.144 4.463 4.320 -0.001 0.000 0.200 55 K C 1.926 178.568 176.600 0.069 0.000 1.050 55 K CA 0.591 56.907 56.287 0.049 0.000 0.981 55 K CB 0.025 32.547 32.500 0.038 0.000 0.795 55 K HN 0.291 nan 8.250 nan 0.000 0.477 56 G N 1.685 110.507 108.800 0.037 0.000 2.422 56 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.218 56 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.218 56 G C 1.437 176.393 174.900 0.093 0.000 1.146 56 G CA 0.616 45.736 45.100 0.032 0.000 0.769 56 G HN 0.026 nan 8.290 nan 0.000 0.547 57 L N -0.020 121.244 121.223 0.068 0.000 2.046 57 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 57 L C 3.088 180.007 176.870 0.081 0.000 1.077 57 L CA 1.627 56.507 54.840 0.067 0.000 0.747 57 L CB -0.450 41.636 42.059 0.045 0.000 0.896 57 L HN 0.236 nan 8.230 nan 0.000 0.432 58 Q N -2.055 117.795 119.800 0.084 0.000 2.079 58 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 58 Q C 2.156 178.217 176.000 0.101 0.000 0.974 58 Q CA 1.741 57.590 55.803 0.076 0.000 0.840 58 Q CB -0.314 28.462 28.738 0.064 0.000 0.898 58 Q HN 0.494 nan 8.270 nan 0.000 0.430 59 Y N 0.398 120.701 120.300 0.006 0.000 2.151 59 Y HA -0.310 4.239 4.550 -0.001 0.000 0.284 59 Y C 1.994 177.897 175.900 0.005 0.000 1.166 59 Y CA 1.463 59.566 58.100 0.005 0.000 1.163 59 Y CB -0.100 38.364 38.460 0.006 0.000 0.974 59 Y HN -0.112 nan 8.280 nan 0.000 0.511 60 V N 0.188 120.216 119.914 0.190 0.000 2.283 60 V HA -0.267 3.853 4.120 -0.001 0.000 0.243 60 V C 2.126 178.233 176.094 0.021 0.000 1.039 60 V CA 2.211 64.573 62.300 0.103 0.000 1.016 60 V CB -0.580 31.312 31.823 0.115 0.000 0.650 60 V HN 0.378 nan 8.190 nan 0.000 0.449 61 E N 0.310 120.524 120.200 0.025 0.000 2.070 61 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 61 E C 2.057 178.643 176.600 -0.023 0.000 1.004 61 E CA 1.599 58.002 56.400 0.004 0.000 0.805 61 E CB -0.338 29.369 29.700 0.011 0.000 0.744 61 E HN 0.588 nan 8.360 nan 0.000 0.451 62 A N 0.391 123.184 122.820 -0.045 0.000 2.238 62 A HA -0.077 4.243 4.320 -0.001 0.000 0.208 62 A C 1.617 179.116 177.584 -0.141 0.000 1.177 62 A CA 0.459 52.446 52.037 -0.084 0.000 0.804 62 A CB -0.097 18.851 19.000 -0.086 0.000 0.823 62 A HN 0.145 nan 8.150 nan 0.000 0.482 63 E N -0.554 119.557 120.200 -0.148 0.000 2.112 63 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 63 E C 1.748 178.304 176.600 -0.074 0.000 0.979 63 E CA 1.410 57.723 56.400 -0.146 0.000 0.814 63 E CB -0.031 29.605 29.700 -0.106 0.000 0.762 63 E HN 0.565 nan 8.360 nan 0.000 0.460 64 I N 0.194 120.736 120.570 -0.046 0.000 2.494 64 I HA -0.104 4.066 4.170 -0.001 0.000 0.250 64 I C 2.614 178.715 176.117 -0.027 0.000 1.112 64 I CA 1.027 62.311 61.300 -0.026 0.000 1.438 64 I CB -0.955 37.038 38.000 -0.011 0.000 1.111 64 I HN 0.223 nan 8.210 nan 0.000 0.431 65 S N 1.841 117.524 115.700 -0.029 0.000 2.507 65 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 65 S C 2.103 176.687 174.600 -0.028 0.000 0.988 65 S CA 1.186 59.372 58.200 -0.024 0.000 0.944 65 S CB -1.129 62.059 63.200 -0.020 0.000 0.762 65 S HN 0.722 nan 8.310 nan 0.000 0.526 66 I N -0.661 119.885 120.570 -0.039 0.000 2.235 66 I HA 0.235 4.404 4.170 -0.001 0.000 0.241 66 I C 1.136 177.236 176.117 -0.029 0.000 1.085 66 I CA 0.231 61.508 61.300 -0.038 0.000 1.378 66 I CB -2.148 35.821 38.000 -0.052 0.000 1.076 66 I HN 0.346 nan 8.210 nan 0.000 0.415 67 N N 0.000 118.683 118.700 -0.029 0.000 1.763 67 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 67 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 67 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667