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 1l6l_1_7 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQXXXKSY FEKSXEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPA 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.585 177.584 0.001 0.000 0.000 2 A CA 0.000 52.038 52.037 0.001 0.000 0.000 2 A CB 0.000 19.001 19.000 0.002 0.000 0.000 3 K N -1.452 118.948 120.400 0.001 0.000 1.992 3 K HA 0.152 4.472 4.320 0.000 0.000 0.130 3 K C -0.913 175.688 176.600 0.001 0.000 2.094 3 K CA 0.915 57.203 56.287 0.001 0.000 1.087 3 K CB 0.680 33.181 32.500 0.001 0.000 2.189 3 K HN 0.495 nan 8.250 nan 0.000 0.437 4 E N 2.224 122.425 120.200 0.002 0.000 2.373 4 E HA 0.294 4.644 4.350 0.000 0.000 0.251 4 E C -2.615 173.986 176.600 0.003 0.000 0.923 4 E CA -1.532 54.869 56.400 0.002 0.000 0.798 4 E CB 1.459 31.160 29.700 0.001 0.000 1.303 4 E HN 0.169 nan 8.360 nan 0.000 0.412 5 P HA 0.263 nan 4.420 nan 0.000 0.288 5 P C -0.055 177.249 177.300 0.006 0.000 1.267 5 P CA -0.560 62.544 63.100 0.005 0.000 0.815 5 P CB 1.197 32.901 31.700 0.007 0.000 0.989 6 C N 3.500 122.803 119.300 0.005 0.000 2.645 6 C HA 0.054 4.514 4.460 0.000 0.000 0.451 6 C C 1.818 176.813 174.990 0.009 0.000 1.018 6 C CA -0.336 58.684 59.018 0.005 0.000 1.180 6 C CB -2.212 25.530 27.740 0.003 0.000 1.563 6 C HN 0.525 nan 8.230 nan 0.000 0.551 7 V N 4.260 124.181 119.914 0.012 0.000 3.141 7 V HA -0.072 4.048 4.120 0.000 0.000 0.265 7 V C 2.133 178.242 176.094 0.024 0.000 1.126 7 V CA 1.905 64.219 62.300 0.023 0.000 1.141 7 V CB -0.446 31.393 31.823 0.027 0.000 0.743 7 V HN 0.876 nan 8.190 nan 0.000 0.492 8 E N 0.588 120.793 120.200 0.008 0.000 2.219 8 E HA -0.211 4.139 4.350 0.000 0.000 0.198 8 E C 2.275 178.870 176.600 -0.008 0.000 0.998 8 E CA 1.522 57.918 56.400 -0.007 0.000 0.818 8 E CB -0.176 29.512 29.700 -0.019 0.000 0.741 8 E HN 0.872 nan 8.360 nan 0.000 0.477 9 S N 0.911 116.614 115.700 0.005 0.000 2.368 9 S HA -0.105 4.365 4.470 0.000 0.000 0.224 9 S C 2.060 176.673 174.600 0.023 0.000 1.029 9 S CA 0.649 58.854 58.200 0.008 0.000 0.988 9 S CB -0.426 62.781 63.200 0.012 0.000 0.838 9 S HN 0.180 nan 8.310 nan 0.000 0.462 10 L N 1.197 122.448 121.223 0.046 0.000 2.156 10 L HA 0.019 4.359 4.340 0.000 0.000 0.208 10 L C 2.610 179.566 176.870 0.143 0.000 1.095 10 L CA 0.540 55.434 54.840 0.090 0.000 0.770 10 L CB -0.633 41.482 42.059 0.093 0.000 0.914 10 L HN 0.229 nan 8.230 nan 0.000 0.439 11 V N -0.147 119.824 119.914 0.094 0.000 2.358 11 V HA -0.248 3.872 4.120 0.000 0.000 0.246 11 V C 2.640 178.553 176.094 -0.303 0.000 1.047 11 V CA 2.044 64.370 62.300 0.043 0.000 1.035 11 V CB -0.616 31.215 31.823 0.013 0.000 0.658 11 V HN 0.617 nan 8.190 nan 0.000 0.452 12 S N -0.583 115.024 115.700 -0.155 0.000 2.453 12 S HA -0.206 4.264 4.470 0.000 0.000 0.231 12 S C 1.827 176.385 174.600 -0.070 0.000 1.005 12 S CA 1.064 59.189 58.200 -0.126 0.000 0.949 12 S CB -0.341 62.827 63.200 -0.054 0.000 0.774 12 S HN 0.681 nan 8.310 nan 0.000 0.510 13 Q N 0.743 120.521 119.800 -0.036 0.000 2.020 13 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 13 Q C 2.153 178.188 176.000 0.058 0.000 0.982 13 Q CA 1.982 57.805 55.803 0.033 0.000 0.838 13 Q CB -0.517 28.269 28.738 0.081 0.000 0.899 13 Q HN 0.998 nan 8.270 nan 0.000 0.423 14 Y N -1.900 118.451 120.300 0.085 0.000 2.439 14 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 14 Y C 1.768 177.736 175.900 0.112 0.000 1.130 14 Y CA 0.357 58.502 58.100 0.074 0.000 1.254 14 Y CB -0.599 37.897 38.460 0.059 0.000 1.000 14 Y HN 0.040 nan 8.280 nan 0.000 0.554 15 F N 1.624 121.275 119.950 -0.498 0.000 2.259 15 F HA -0.100 4.427 4.527 0.000 0.000 0.298 15 F C 2.213 177.947 175.800 -0.111 0.000 1.088 15 F CA 1.380 59.188 58.000 -0.321 0.000 1.358 15 F CB -0.098 38.653 39.000 -0.415 0.000 1.040 15 F HN 0.062 nan 8.300 nan 0.000 0.505 16 Q N -0.629 119.143 119.800 -0.046 0.000 2.224 16 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 16 Q C 1.932 177.888 176.000 -0.074 0.000 0.970 16 Q CA 1.848 57.611 55.803 -0.067 0.000 0.865 16 Q CB -0.269 28.470 28.738 0.001 0.000 0.922 16 Q HN 0.342 nan 8.270 nan 0.000 0.445 17 T N 0.276 114.811 114.554 -0.031 0.000 2.867 17 T HA -0.088 4.262 4.350 0.000 0.000 0.268 17 T C 1.968 176.664 174.700 -0.008 0.000 1.057 17 T CA 1.043 63.144 62.100 0.001 0.000 1.136 17 T CB -0.070 68.820 68.868 0.037 0.000 0.874 17 T HN 0.066 nan 8.240 nan 0.000 0.466 18 V N 1.748 121.612 119.914 -0.083 0.000 2.515 18 V HA -0.152 3.968 4.120 0.000 0.000 0.250 18 V C 2.741 178.786 176.094 -0.083 0.000 1.058 18 V CA 1.776 64.031 62.300 -0.075 0.000 1.064 18 V CB -1.187 30.505 31.823 -0.218 0.000 0.675 18 V HN 0.516 nan 8.190 nan 0.000 0.461 19 T N -0.238 114.199 114.554 -0.195 0.000 2.746 19 T HA -0.185 4.165 4.350 0.000 0.000 0.267 19 T C 1.623 176.288 174.700 -0.059 0.000 1.039 19 T CA 1.681 63.690 62.100 -0.151 0.000 1.142 19 T CB -0.328 68.446 68.868 -0.157 0.000 0.866 19 T HN 0.506 nan 8.240 nan 0.000 0.444 20 D N -0.085 120.302 120.400 -0.022 0.000 2.183 20 D HA -0.041 4.599 4.640 0.000 0.000 0.203 20 D C 1.689 178.014 176.300 0.042 0.000 0.969 20 D CA 0.675 54.679 54.000 0.007 0.000 0.842 20 D CB -0.235 40.576 40.800 0.018 0.000 0.957 20 D HN 0.493 nan 8.370 nan 0.000 0.484 21 Y N 1.690 121.956 120.300 -0.056 0.000 2.242 21 Y HA -0.116 4.435 4.550 0.000 0.000 0.291 21 Y C 2.378 178.253 175.900 -0.042 0.000 1.137 21 Y CA 1.717 59.792 58.100 -0.042 0.000 1.181 21 Y CB -0.154 38.282 38.460 -0.041 0.000 0.989 21 Y HN -0.073 nan 8.280 nan 0.000 0.527 22 G N 0.174 108.892 108.800 -0.137 0.000 2.422 22 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 22 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 22 G C 1.548 176.342 174.900 -0.177 0.000 1.140 22 G CA 0.757 45.734 45.100 -0.205 0.000 0.775 22 G HN 0.367 nan 8.290 nan 0.000 0.545 23 K N 0.495 120.825 120.400 -0.116 0.000 2.148 23 K HA -0.041 4.279 4.320 0.000 0.000 0.204 23 K C 2.007 178.549 176.600 -0.098 0.000 1.050 23 K CA 1.143 57.379 56.287 -0.086 0.000 0.942 23 K CB -0.053 32.415 32.500 -0.052 0.000 0.724 23 K HN 0.170 nan 8.250 nan 0.000 0.446 24 D N 1.322 121.647 120.400 -0.125 0.000 2.092 24 D HA -0.198 4.442 4.640 0.000 0.000 0.193 24 D C 1.904 178.124 176.300 -0.133 0.000 0.994 24 D CA 1.116 55.047 54.000 -0.114 0.000 0.828 24 D CB -0.208 40.525 40.800 -0.113 0.000 0.963 24 D HN 0.119 nan 8.370 nan 0.000 0.450 25 L N 0.141 121.239 121.223 -0.209 0.000 2.240 25 L HA 0.008 4.348 4.340 0.000 0.000 0.211 25 L C 2.380 179.180 176.870 -0.117 0.000 1.106 25 L CA 0.488 55.227 54.840 -0.168 0.000 0.793 25 L CB -0.040 41.883 42.059 -0.226 0.000 0.927 25 L HN -0.019 nan 8.230 nan 0.000 0.446 26 M N -0.393 119.137 119.600 -0.117 0.000 2.117 26 M HA -0.264 4.216 4.480 0.000 0.000 0.262 26 M C 1.890 178.154 176.300 -0.060 0.000 1.065 26 M CA 1.953 57.204 55.300 -0.081 0.000 1.114 26 M CB -0.099 32.456 32.600 -0.076 0.000 1.361 26 M HN 0.260 nan 8.290 nan 0.000 0.408 27 E N -0.071 120.094 120.200 -0.058 0.000 2.204 27 E HA -0.179 4.171 4.350 0.000 0.000 0.194 27 E C 1.802 178.379 176.600 -0.038 0.000 0.989 27 E CA 0.987 57.361 56.400 -0.042 0.000 0.824 27 E CB 0.003 29.680 29.700 -0.038 0.000 0.756 27 E HN 0.581 nan 8.360 nan 0.000 0.477 28 K N 0.356 120.729 120.400 -0.046 0.000 2.217 28 K HA -0.049 4.271 4.320 0.000 0.000 0.202 28 K C 1.915 178.495 176.600 -0.034 0.000 1.051 28 K CA 0.743 57.007 56.287 -0.038 0.000 0.952 28 K CB 0.244 32.718 32.500 -0.044 0.000 0.736 28 K HN -0.006 nan 8.250 nan 0.000 0.453 29 V N 1.529 121.420 119.914 -0.038 0.000 3.129 29 V HA -0.111 4.009 4.120 0.000 0.000 0.259 29 V C 1.638 177.716 176.094 -0.028 0.000 1.116 29 V CA 1.256 63.536 62.300 -0.033 0.000 1.127 29 V CB -0.336 31.465 31.823 -0.036 0.000 0.742 29 V HN 0.224 nan 8.190 nan 0.000 0.474 30 K N 0.315 120.698 120.400 -0.028 0.000 2.288 30 K HA -0.051 4.269 4.320 0.000 0.000 0.201 30 K C 2.309 178.897 176.600 -0.020 0.000 1.048 30 K CA 1.280 57.553 56.287 -0.023 0.000 0.956 30 K CB -0.116 32.370 32.500 -0.023 0.000 0.746 30 K HN 0.408 nan 8.250 nan 0.000 0.461 31 S N 1.155 116.843 115.700 -0.020 0.000 2.348 31 S HA 0.004 4.474 4.470 0.000 0.000 0.219 31 S C -1.644 172.947 174.600 -0.015 0.000 1.033 31 S CA 0.341 58.532 58.200 -0.016 0.000 0.974 31 S CB -0.817 62.374 63.200 -0.016 0.000 0.868 31 S HN 0.317 nan 8.310 nan 0.000 0.459 32 P HA 0.249 nan 4.420 nan 0.000 0.275 32 P C 0.031 177.320 177.300 -0.018 0.000 1.228 32 P CA 0.292 63.382 63.100 -0.016 0.000 0.786 32 P CB 1.519 33.209 31.700 -0.017 0.000 0.927 33 E N 1.495 121.684 120.200 -0.018 0.000 2.714 33 E HA 0.061 4.411 4.350 0.000 0.000 0.240 33 E C -0.076 176.509 176.600 -0.026 0.000 1.102 33 E CA 0.031 56.419 56.400 -0.021 0.000 1.758 33 E CB 0.157 29.847 29.700 -0.018 0.000 2.849 33 E HN 0.446 nan 8.360 nan 0.000 1.071 34 L N 1.420 122.630 121.223 -0.022 0.000 2.551 34 L HA 0.632 4.972 4.340 0.000 0.000 0.248 34 L C -0.947 175.911 176.870 -0.019 0.000 1.509 34 L CA -0.916 53.909 54.840 -0.026 0.000 0.842 34 L CB 1.013 43.059 42.059 -0.021 0.000 1.087 34 L HN -0.100 nan 8.230 nan 0.000 0.512 40 S N 0.447 115.972 115.700 -0.292 0.000 2.561 40 S HA -0.027 4.443 4.470 0.000 0.000 0.225 40 S C 1.466 175.924 174.600 -0.238 0.000 0.977 40 S CA 0.452 58.476 58.200 -0.294 0.000 0.926 40 S CB -0.104 63.014 63.200 -0.136 0.000 0.769 40 S HN 0.371 nan 8.310 nan 0.000 0.533 41 Y N 1.787 121.928 120.300 -0.264 0.000 2.200 41 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 41 Y C 1.595 177.459 175.900 -0.060 0.000 1.137 41 Y CA 2.163 60.199 58.100 -0.107 0.000 1.163 41 Y CB -0.399 38.059 38.460 -0.003 0.000 0.988 41 Y HN 0.538 nan 8.280 nan 0.000 0.518 42 F N -0.767 119.242 119.950 0.099 0.000 2.780 42 F HA 0.209 4.736 4.527 0.000 0.000 0.299 42 F C 1.541 177.325 175.800 -0.027 0.000 1.146 42 F CA 0.245 58.253 58.000 0.015 0.000 1.428 42 F CB -0.911 38.136 39.000 0.079 0.000 1.115 42 F HN -0.014 nan 8.300 nan 0.000 0.583 43 E N 1.220 121.241 120.200 -0.298 0.000 2.150 43 E HA -0.187 4.163 4.350 0.000 0.000 0.193 43 E C 1.951 178.507 176.600 -0.073 0.000 0.985 43 E CA 0.996 57.295 56.400 -0.167 0.000 0.814 43 E CB -0.120 29.429 29.700 -0.253 0.000 0.752 43 E HN 0.536 nan 8.360 nan 0.000 0.466 44 K N 1.341 121.674 120.400 -0.111 0.000 2.062 44 K HA -0.060 4.261 4.320 0.000 0.000 0.205 44 K C 1.195 177.759 176.600 -0.059 0.000 1.051 44 K CA 0.800 57.030 56.287 -0.095 0.000 0.941 44 K CB 0.121 32.534 32.500 -0.145 0.000 0.719 44 K HN 0.053 nan 8.250 nan 0.000 0.440 48 Q N 0.691 120.488 119.800 -0.007 0.000 2.331 48 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 48 Q C 1.984 177.981 176.000 -0.005 0.000 0.944 48 Q CA 0.839 56.636 55.803 -0.011 0.000 0.892 48 Q CB 0.298 29.024 28.738 -0.020 0.000 0.983 48 Q HN 0.323 nan 8.270 nan 0.000 0.482 49 L N 0.486 121.708 121.223 -0.001 0.000 2.240 49 L HA -0.061 4.279 4.340 0.000 0.000 0.211 49 L C 2.260 179.132 176.870 0.003 0.000 1.106 49 L CA 1.978 56.820 54.840 0.002 0.000 0.793 49 L CB -0.485 41.577 42.059 0.005 0.000 0.927 49 L HN 0.325 nan 8.230 nan 0.000 0.446 50 T N -2.863 111.693 114.554 0.003 0.000 2.746 50 T HA -0.044 4.306 4.350 0.000 0.000 0.267 50 T C -0.305 174.395 174.700 0.001 0.000 1.039 50 T CA 1.086 63.187 62.100 0.002 0.000 1.142 50 T CB -1.849 67.021 68.868 0.003 0.000 0.866 50 T HN 0.221 nan 8.240 nan 0.000 0.444 51 P HA 0.115 nan 4.420 nan 0.000 0.225 51 P C 1.435 178.736 177.300 0.001 0.000 1.148 51 P CA 0.602 63.701 63.100 -0.001 0.000 0.779 51 P CB -0.298 31.400 31.700 -0.003 0.000 0.780 52 L N -1.596 119.628 121.223 0.003 0.000 2.109 52 L HA -0.104 4.236 4.340 0.000 0.000 0.207 52 L C 2.216 179.090 176.870 0.006 0.000 1.086 52 L CA 1.309 56.152 54.840 0.006 0.000 0.760 52 L CB -0.645 41.417 42.059 0.005 0.000 0.910 52 L HN -0.027 nan 8.230 nan 0.000 0.437 53 I N -0.456 120.116 120.570 0.004 0.000 2.480 53 I HA -0.165 4.005 4.170 0.000 0.000 0.251 53 I C 1.882 178.000 176.117 0.001 0.000 1.124 53 I CA 0.999 62.301 61.300 0.003 0.000 1.444 53 I CB -0.122 37.879 38.000 0.002 0.000 1.098 53 I HN 0.132 nan 8.210 nan 0.000 0.428 54 K N 1.027 121.427 120.400 -0.000 0.000 2.505 54 K HA -0.039 4.281 4.320 0.000 0.000 0.192 54 K C 1.701 178.298 176.600 -0.005 0.000 1.025 54 K CA 0.108 56.393 56.287 -0.003 0.000 1.086 54 K CB 0.049 32.547 32.500 -0.004 0.000 0.840 54 K HN 0.154 nan 8.250 nan 0.000 0.514 55 K N 1.229 121.629 120.400 -0.000 0.000 2.442 55 K HA -0.051 4.269 4.320 0.000 0.000 0.198 55 K C 1.571 178.169 176.600 -0.003 0.000 1.042 55 K CA 0.590 56.877 56.287 0.001 0.000 0.958 55 K CB 0.025 32.532 32.500 0.012 0.000 0.766 55 K HN 0.125 nan 8.250 nan 0.000 0.474 56 A N 0.340 123.158 122.820 -0.003 0.000 2.248 56 A HA -0.009 4.311 4.320 0.000 0.000 0.210 56 A C 1.934 179.503 177.584 -0.024 0.000 1.174 56 A CA 1.217 53.249 52.037 -0.008 0.000 0.750 56 A CB -0.527 18.471 19.000 -0.005 0.000 0.780 56 A HN 0.491 nan 8.150 nan 0.000 0.478 57 G N -1.585 107.198 108.800 -0.027 0.000 2.430 57 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 57 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 57 G C 1.465 176.330 174.900 -0.059 0.000 1.146 57 G CA 1.666 46.745 45.100 -0.036 0.000 0.793 57 G HN 0.503 nan 8.290 nan 0.000 0.537 58 T N -1.222 113.290 114.554 -0.070 0.000 3.058 58 T HA 0.188 4.538 4.350 0.000 0.000 0.247 58 T C 0.750 175.336 174.700 -0.189 0.000 0.987 58 T CA 0.100 62.130 62.100 -0.116 0.000 1.062 58 T CB 0.038 68.853 68.868 -0.087 0.000 1.048 58 T HN 0.276 nan 8.240 nan 0.000 0.468 59 E N 0.891 121.030 120.200 -0.101 0.000 2.313 59 E HA 0.435 4.785 4.350 0.000 0.000 0.272 59 E C 0.727 177.327 176.600 0.001 0.000 1.038 59 E CA -0.000 56.375 56.400 -0.041 0.000 0.863 59 E CB 0.982 30.738 29.700 0.094 0.000 1.060 59 E HN 0.206 nan 8.360 nan 0.000 0.402 60 L N 3.523 124.846 121.223 0.166 0.000 3.153 60 L HA -0.353 3.987 4.340 0.000 0.000 0.369 60 L C 1.361 178.254 176.870 0.038 0.000 3.110 60 L CA 2.562 57.509 54.840 0.178 0.000 2.423 60 L CB -1.986 40.124 42.059 0.084 0.000 2.474 60 L HN 0.560 nan 8.230 nan 0.000 0.797 61 V N 0.795 120.685 119.914 -0.040 0.000 2.392 61 V HA -0.257 3.863 4.120 0.000 0.000 0.249 61 V C 2.213 178.264 176.094 -0.072 0.000 1.059 61 V CA 2.736 65.006 62.300 -0.050 0.000 1.051 61 V CB -0.574 31.218 31.823 -0.053 0.000 0.658 61 V HN 0.717 nan 8.190 nan 0.000 0.455 62 N N -0.750 117.834 118.700 -0.194 0.000 2.416 62 N HA 0.032 4.772 4.740 0.000 0.000 0.177 62 N C 1.610 177.042 175.510 -0.129 0.000 1.036 62 N CA 1.279 54.197 53.050 -0.219 0.000 0.901 62 N CB -0.244 38.019 38.487 -0.374 0.000 0.976 62 N HN 0.607 nan 8.380 nan 0.000 0.444 63 F N 0.961 120.946 119.950 0.059 0.000 2.293 63 F HA -0.020 4.507 4.527 0.000 0.000 0.297 63 F C 1.906 177.823 175.800 0.194 0.000 1.089 63 F CA 0.152 58.225 58.000 0.121 0.000 1.377 63 F CB -0.110 38.929 39.000 0.066 0.000 1.051 63 F HN -0.019 nan 8.300 nan 0.000 0.511 64 L N -2.106 119.228 121.223 0.184 0.000 2.291 64 L HA 0.018 4.358 4.340 0.000 0.000 0.214 64 L C 2.068 179.068 176.870 0.218 0.000 1.120 64 L CA 1.455 56.316 54.840 0.034 0.000 0.799 64 L CB -1.621 40.394 42.059 -0.074 0.000 0.925 64 L HN -0.026 nan 8.230 nan 0.000 0.446 65 S N -1.097 114.730 115.700 0.212 0.000 2.423 65 S HA -0.215 4.255 4.470 0.000 0.000 0.231 65 S C 2.023 176.792 174.600 0.282 0.000 1.014 65 S CA 0.904 59.217 58.200 0.189 0.000 0.965 65 S CB -0.576 62.698 63.200 0.123 0.000 0.785 65 S HN 0.691 nan 8.310 nan 0.000 0.495 66 Y N 0.344 120.803 120.300 0.265 0.000 2.314 66 Y HA -0.009 4.542 4.550 0.000 0.000 0.293 66 Y C 1.513 177.530 175.900 0.195 0.000 1.129 66 Y CA 1.560 59.794 58.100 0.222 0.000 1.201 66 Y CB -0.184 38.429 38.460 0.254 0.000 0.999 66 Y HN 0.367 nan 8.280 nan 0.000 0.541 67 F N -1.704 118.297 119.950 0.084 0.000 2.325 67 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 67 F C 2.065 177.843 175.800 -0.037 0.000 1.090 67 F CA 0.499 58.496 58.000 -0.006 0.000 1.392 67 F CB -0.246 38.785 39.000 0.053 0.000 1.053 67 F HN -0.131 nan 8.300 nan 0.000 0.521 68 V N -0.033 119.988 119.914 0.178 0.000 2.548 68 V HA -0.218 3.902 4.120 0.000 0.000 0.249 68 V C 1.925 178.027 176.094 0.014 0.000 1.055 68 V CA 1.732 64.083 62.300 0.084 0.000 1.065 68 V CB -0.528 31.343 31.823 0.080 0.000 0.681 68 V HN 0.329 nan 8.190 nan 0.000 0.462 69 E N 0.097 120.281 120.200 -0.027 0.000 2.072 69 E HA -0.084 4.266 4.350 0.000 0.000 0.190 69 E C 0.785 177.287 176.600 -0.164 0.000 0.982 69 E CA 0.715 57.061 56.400 -0.091 0.000 0.803 69 E CB -0.020 29.612 29.700 -0.114 0.000 0.755 69 E HN 0.349 nan 8.360 nan 0.000 0.453 70 L N 0.206 121.270 121.223 -0.265 0.000 2.990 70 L HA 0.254 4.594 4.340 0.000 0.000 0.231 70 L C 0.772 177.549 176.870 -0.155 0.000 1.341 70 L CA 0.279 54.952 54.840 -0.277 0.000 1.208 70 L CB 0.870 42.642 42.059 -0.479 0.000 1.571 70 L HN 0.132 nan 8.230 nan 0.000 0.453 71 G N -2.279 106.472 108.800 -0.081 0.000 4.032 71 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 71 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 71 G C 1.003 175.892 174.900 -0.018 0.000 1.510 71 G CA 0.477 45.559 45.100 -0.031 0.000 0.955 71 G HN 0.159 nan 8.290 nan 0.000 0.583 72 T N 1.546 116.093 114.554 -0.012 0.000 2.809 72 T HA 0.005 4.356 4.350 0.000 0.000 0.260 72 T C 2.343 177.034 174.700 -0.015 0.000 1.039 72 T CA 1.665 63.761 62.100 -0.006 0.000 1.141 72 T CB -0.170 68.700 68.868 0.003 0.000 0.869 72 T HN 0.242 nan 8.240 nan 0.000 0.437 73 Q N 0.586 120.370 119.800 -0.026 0.000 2.050 73 Q HA -0.074 4.267 4.340 0.000 0.000 0.202 73 Q C -0.222 175.760 176.000 -0.030 0.000 0.980 73 Q CA 1.460 57.247 55.803 -0.028 0.000 0.840 73 Q CB -1.216 27.500 28.738 -0.037 0.000 0.898 73 Q HN 0.435 nan 8.270 nan 0.000 0.424 74 P HA -0.101 nan 4.420 nan 0.000 0.219 74 P C -0.214 177.071 177.300 -0.025 0.000 1.146 74 P CA 1.219 64.297 63.100 -0.037 0.000 0.808 74 P CB 0.018 31.689 31.700 -0.049 0.000 0.779 75 A N 0.000 122.808 122.820 -0.020 0.000 0.000 75 A HA 0.000 4.320 4.320 0.000 0.000 0.000 75 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 75 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000