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 2hgq_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MRKQLEEARK LSPVELEKLV REKKRELMEL RFQASIGQLS QNHKIRDLKR DATA SEQUENCE QIARLLTVLN EKRRQNA 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 R N -0.075 120.423 120.500 -0.004 0.000 2.139 2 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 2 R C 1.862 178.160 176.300 -0.003 0.000 1.145 2 R CA 1.307 57.405 56.100 -0.003 0.000 0.976 2 R CB 0.015 30.312 30.300 -0.004 0.000 0.866 2 R HN 0.257 nan 8.270 nan 0.000 0.449 3 K N 0.581 120.978 120.400 -0.004 0.000 2.074 3 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 3 K C 2.074 178.672 176.600 -0.003 0.000 1.048 3 K CA 1.517 57.802 56.287 -0.004 0.000 0.926 3 K CB -0.152 32.346 32.500 -0.004 0.000 0.713 3 K HN 0.115 nan 8.250 nan 0.000 0.444 4 Q N 0.522 120.320 119.800 -0.003 0.000 2.124 4 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 4 Q C 1.973 177.971 176.000 -0.002 0.000 0.977 4 Q CA 1.038 56.839 55.803 -0.003 0.000 0.850 4 Q CB -0.274 28.462 28.738 -0.002 0.000 0.901 4 Q HN 0.106 nan 8.270 nan 0.000 0.429 5 L N 0.750 121.972 121.223 -0.002 0.000 2.021 5 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 5 L C 2.116 178.986 176.870 -0.002 0.000 1.074 5 L CA 1.872 56.711 54.840 -0.001 0.000 0.760 5 L CB -0.962 41.096 42.059 -0.001 0.000 0.889 5 L HN 0.213 nan 8.230 nan 0.000 0.433 6 E N -0.202 119.997 120.200 -0.002 0.000 2.005 6 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 6 E C 2.081 178.680 176.600 -0.002 0.000 1.010 6 E CA 1.263 57.662 56.400 -0.002 0.000 0.825 6 E CB -0.695 29.004 29.700 -0.002 0.000 0.769 6 E HN 0.391 nan 8.360 nan 0.000 0.456 7 E N 1.226 121.424 120.200 -0.002 0.000 2.136 7 E HA -0.262 4.088 4.350 -0.000 0.000 0.208 7 E C 1.845 178.444 176.600 -0.002 0.000 1.035 7 E CA 1.737 58.136 56.400 -0.002 0.000 0.838 7 E CB -0.699 28.999 29.700 -0.003 0.000 0.748 7 E HN 0.338 nan 8.360 nan 0.000 0.459 8 A N 1.350 124.169 122.820 -0.002 0.000 1.848 8 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 8 A C 2.009 179.593 177.584 -0.001 0.000 1.220 8 A CA 2.385 54.422 52.037 -0.001 0.000 0.645 8 A CB -0.604 18.395 19.000 -0.001 0.000 0.842 8 A HN 0.093 nan 8.150 nan 0.000 0.451 9 R N 0.093 120.593 120.500 -0.001 0.000 2.189 9 R HA -0.240 4.100 4.340 -0.000 0.000 0.252 9 R C 1.932 178.232 176.300 -0.001 0.000 1.134 9 R CA 1.983 58.082 56.100 -0.001 0.000 0.954 9 R CB -1.086 29.213 30.300 -0.001 0.000 0.890 9 R HN 0.631 nan 8.270 nan 0.000 0.443 10 K N 0.850 121.249 120.400 -0.001 0.000 1.987 10 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 10 K C 1.526 178.125 176.600 -0.001 0.000 1.051 10 K CA 0.948 57.234 56.287 -0.001 0.000 0.942 10 K CB -1.096 31.403 32.500 -0.002 0.000 0.722 10 K HN 0.066 nan 8.250 nan 0.000 0.444 11 L N 0.200 121.423 121.223 -0.001 0.000 2.468 11 L HA 0.055 4.395 4.340 -0.000 0.000 0.253 11 L C 1.346 178.215 176.870 -0.001 0.000 1.237 11 L CA 0.522 55.361 54.840 -0.001 0.000 0.823 11 L CB 0.445 42.503 42.059 -0.002 0.000 1.124 11 L HN 0.150 nan 8.230 nan 0.000 0.504 12 S N -1.203 114.497 115.700 -0.001 0.000 4.323 12 S HA 0.492 4.962 4.470 -0.000 0.000 0.245 12 S C -2.202 172.398 174.600 -0.000 0.000 1.102 12 S CA -0.340 57.859 58.200 -0.000 0.000 1.550 12 S CB 0.375 63.575 63.200 -0.000 0.000 1.359 12 S HN 0.509 nan 8.310 nan 0.000 0.725 13 P HA -0.081 nan 4.420 nan 0.000 0.211 13 P C 1.431 178.731 177.300 0.000 0.000 0.969 13 P CA 1.174 64.274 63.100 0.000 0.000 0.938 13 P CB -0.820 30.881 31.700 0.000 0.000 0.603 14 V N 0.547 120.462 119.914 0.000 0.000 2.527 14 V HA -0.271 3.849 4.120 -0.000 0.000 0.255 14 V C 2.421 178.515 176.094 -0.000 0.000 1.081 14 V CA 2.209 64.509 62.300 0.000 0.000 1.092 14 V CB -1.326 30.498 31.823 0.001 0.000 0.673 14 V HN 0.221 nan 8.190 nan 0.000 0.470 15 E N -0.247 119.953 120.200 -0.000 0.000 1.984 15 E HA -0.267 4.083 4.350 -0.000 0.000 0.203 15 E C 2.049 178.648 176.600 -0.001 0.000 0.998 15 E CA 1.552 57.951 56.400 -0.001 0.000 0.865 15 E CB -0.640 29.060 29.700 -0.001 0.000 0.806 15 E HN 0.400 nan 8.360 nan 0.000 0.504 16 L N 1.855 123.078 121.223 -0.001 0.000 2.085 16 L HA -0.331 4.009 4.340 -0.000 0.000 0.218 16 L C 1.765 178.635 176.870 -0.001 0.000 1.080 16 L CA 1.955 56.795 54.840 -0.001 0.000 0.776 16 L CB -0.678 41.380 42.059 -0.000 0.000 0.891 16 L HN 0.231 nan 8.230 nan 0.000 0.437 17 E N 0.090 120.290 120.200 -0.000 0.000 2.017 17 E HA -0.325 4.025 4.350 -0.000 0.000 0.220 17 E C 1.959 178.559 176.600 0.000 0.000 1.032 17 E CA 2.401 58.801 56.400 0.001 0.000 0.888 17 E CB -0.366 29.334 29.700 0.001 0.000 0.801 17 E HN 0.689 nan 8.360 nan 0.000 0.503 18 K N 1.141 121.541 120.400 -0.000 0.000 2.209 18 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 18 K C 2.314 178.913 176.600 -0.003 0.000 1.048 18 K CA 0.899 57.186 56.287 -0.001 0.000 0.940 18 K CB -0.259 32.241 32.500 -0.001 0.000 0.729 18 K HN 0.145 nan 8.250 nan 0.000 0.451 19 L N 1.856 123.077 121.223 -0.003 0.000 1.970 19 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 19 L C 2.256 179.123 176.870 -0.005 0.000 1.071 19 L CA 1.774 56.611 54.840 -0.005 0.000 0.751 19 L CB -0.840 41.217 42.059 -0.004 0.000 0.889 19 L HN 0.212 nan 8.230 nan 0.000 0.432 20 V N 0.733 120.645 119.914 -0.003 0.000 2.407 20 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 20 V C 2.960 179.052 176.094 -0.003 0.000 1.055 20 V CA 1.333 63.631 62.300 -0.003 0.000 1.049 20 V CB -0.445 31.377 31.823 -0.001 0.000 0.662 20 V HN 0.514 nan 8.190 nan 0.000 0.455 21 R N 0.173 120.672 120.500 -0.002 0.000 2.082 21 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 21 R C 2.156 178.453 176.300 -0.005 0.000 1.136 21 R CA 1.997 58.097 56.100 -0.001 0.000 0.935 21 R CB -1.203 29.098 30.300 0.002 0.000 0.842 21 R HN 0.519 nan 8.270 nan 0.000 0.430 22 E N 1.009 121.204 120.200 -0.008 0.000 2.038 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 22 E C 1.969 178.555 176.600 -0.023 0.000 1.000 22 E CA 1.278 57.670 56.400 -0.015 0.000 0.803 22 E CB -0.243 29.449 29.700 -0.014 0.000 0.750 22 E HN 0.294 nan 8.360 nan 0.000 0.448 23 K N 0.647 121.036 120.400 -0.019 0.000 2.044 23 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 23 K C 2.121 178.705 176.600 -0.027 0.000 1.049 23 K CA 1.586 57.859 56.287 -0.023 0.000 0.927 23 K CB -0.180 32.312 32.500 -0.015 0.000 0.713 23 K HN 0.046 nan 8.250 nan 0.000 0.443 24 K N 0.468 120.858 120.400 -0.017 0.000 2.015 24 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 24 K C 2.150 178.736 176.600 -0.024 0.000 1.052 24 K CA 1.411 57.691 56.287 -0.012 0.000 0.937 24 K CB -0.190 32.310 32.500 -0.001 0.000 0.719 24 K HN 0.120 nan 8.250 nan 0.000 0.446 25 R N 1.044 121.528 120.500 -0.026 0.000 2.133 25 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 25 R C 2.279 178.509 176.300 -0.115 0.000 1.137 25 R CA 1.712 57.784 56.100 -0.046 0.000 0.947 25 R CB -0.699 29.580 30.300 -0.036 0.000 0.865 25 R HN 0.495 nan 8.270 nan 0.000 0.437 26 E N 0.647 120.787 120.200 -0.101 0.000 2.055 26 E HA -0.247 4.103 4.350 -0.000 0.000 0.209 26 E C 2.027 178.542 176.600 -0.141 0.000 1.036 26 E CA 1.783 58.110 56.400 -0.122 0.000 0.849 26 E CB -0.099 29.557 29.700 -0.072 0.000 0.767 26 E HN 0.119 nan 8.360 nan 0.000 0.461 27 L N 0.394 121.567 121.223 -0.084 0.000 2.129 27 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 27 L C 2.562 179.385 176.870 -0.079 0.000 1.087 27 L CA 1.663 56.465 54.840 -0.063 0.000 0.757 27 L CB -0.510 41.534 42.059 -0.025 0.000 0.896 27 L HN 0.324 nan 8.230 nan 0.000 0.434 28 M N -1.208 118.335 119.600 -0.094 0.000 2.082 28 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 28 M C 2.250 178.287 176.300 -0.437 0.000 1.071 28 M CA 1.702 56.970 55.300 -0.055 0.000 1.103 28 M CB -0.653 31.943 32.600 -0.007 0.000 1.307 28 M HN 0.231 nan 8.290 nan 0.000 0.409 29 E N 0.808 120.524 120.200 -0.806 0.000 2.132 29 E HA -0.264 4.086 4.350 -0.000 0.000 0.218 29 E C 1.991 178.340 176.600 -0.419 0.000 1.058 29 E CA 1.885 57.721 56.400 -0.941 0.000 0.882 29 E CB -1.026 28.400 29.700 -0.456 0.000 0.774 29 E HN 0.588 nan 8.360 nan 0.000 0.467 30 L N 0.695 121.805 121.223 -0.189 0.000 1.963 30 L HA -0.264 4.076 4.340 -0.000 0.000 0.220 30 L C 2.689 179.600 176.870 0.068 0.000 1.076 30 L CA 1.810 56.623 54.840 -0.044 0.000 0.772 30 L CB -1.097 40.944 42.059 -0.030 0.000 0.892 30 L HN 0.092 nan 8.230 nan 0.000 0.435 31 R N 0.096 120.673 120.500 0.130 0.000 2.189 31 R HA -0.246 4.094 4.340 -0.000 0.000 0.252 31 R C 2.187 178.673 176.300 0.310 0.000 1.134 31 R CA 2.097 58.330 56.100 0.222 0.000 0.954 31 R CB -1.379 29.102 30.300 0.303 0.000 0.890 31 R HN 0.276 nan 8.270 nan 0.000 0.443 32 F N 1.675 121.621 119.950 -0.006 0.000 2.043 32 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 32 F C 2.686 178.483 175.800 -0.006 0.000 1.121 32 F CA 1.423 59.420 58.000 -0.005 0.000 1.199 32 F CB -1.436 37.562 39.000 -0.004 0.000 0.968 32 F HN -0.014 nan 8.300 nan 0.000 0.478 33 Q N 0.413 120.339 119.800 0.209 0.000 2.290 33 Q HA -0.157 4.183 4.340 -0.000 0.000 0.211 33 Q C 1.704 177.745 176.000 0.068 0.000 0.991 33 Q CA 1.189 57.050 55.803 0.097 0.000 0.893 33 Q CB -1.168 27.596 28.738 0.042 0.000 0.913 33 Q HN 0.390 nan 8.270 nan 0.000 0.428 34 A N 0.266 123.130 122.820 0.073 0.000 1.865 34 A HA -0.083 4.237 4.320 -0.000 0.000 0.197 34 A C 0.407 178.007 177.584 0.027 0.000 1.543 34 A CA 1.205 53.267 52.037 0.041 0.000 1.681 34 A CB -0.993 18.031 19.000 0.041 0.000 0.660 34 A HN 0.413 nan 8.150 nan 0.000 0.669 35 S N -3.500 112.215 115.700 0.026 0.000 4.028 35 S HA 0.076 4.546 4.470 -0.000 0.000 0.098 35 S C 0.261 174.871 174.600 0.018 0.000 0.840 35 S CA 0.164 58.374 58.200 0.017 0.000 1.167 35 S CB -1.620 61.588 63.200 0.014 0.000 0.849 35 S HN 0.617 nan 8.310 nan 0.000 0.732 36 I N 1.271 121.854 120.570 0.022 0.000 5.090 36 I HA 0.640 4.810 4.170 -0.000 0.000 0.236 36 I C 2.113 178.238 176.117 0.013 0.000 0.676 36 I CA 0.252 61.564 61.300 0.020 0.000 2.675 36 I CB -0.288 37.730 38.000 0.030 0.000 1.445 36 I HN 0.144 nan 8.210 nan 0.000 0.516 37 G N -0.548 108.260 108.800 0.013 0.000 2.679 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 37 G C 0.874 175.776 174.900 0.003 0.000 1.267 37 G CA 1.902 47.006 45.100 0.007 0.000 0.799 37 G HN 0.774 nan 8.290 nan 0.000 0.606 38 Q N -1.720 118.079 119.800 -0.002 0.000 2.860 38 Q HA -0.286 4.054 4.340 -0.000 0.000 0.195 38 Q C 2.156 178.141 176.000 -0.025 0.000 2.836 38 Q CA 1.667 57.462 55.803 -0.012 0.000 0.235 38 Q CB -1.594 27.140 28.738 -0.007 0.000 0.228 38 Q HN 0.385 nan 8.270 nan 0.000 0.425 39 L N 0.841 122.056 121.223 -0.014 0.000 1.965 39 L HA -0.262 4.078 4.340 -0.000 0.000 0.226 39 L C 2.497 179.362 176.870 -0.009 0.000 1.083 39 L CA 2.451 57.285 54.840 -0.011 0.000 0.790 39 L CB -1.119 40.943 42.059 0.005 0.000 0.898 39 L HN 0.590 nan 8.230 nan 0.000 0.439 40 S N -1.495 114.214 115.700 0.015 0.000 2.522 40 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 40 S C 1.727 176.346 174.600 0.033 0.000 0.986 40 S CA 0.281 58.514 58.200 0.055 0.000 0.929 40 S CB -0.037 63.198 63.200 0.058 0.000 0.769 40 S HN 0.428 nan 8.310 nan 0.000 0.529 41 Q N 1.649 121.437 119.800 -0.020 0.000 1.948 41 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 41 Q C 1.619 177.547 176.000 -0.120 0.000 0.992 41 Q CA 1.408 57.187 55.803 -0.040 0.000 0.849 41 Q CB -0.446 28.270 28.738 -0.036 0.000 0.918 41 Q HN 0.597 nan 8.270 nan 0.000 0.421 42 N N -0.343 118.235 118.700 -0.203 0.000 1.290 42 N HA -0.333 4.407 4.740 -0.000 0.000 0.112 42 N C 1.439 176.722 175.510 -0.378 0.000 0.231 42 N CA 2.446 55.268 53.050 -0.380 0.000 1.045 42 N CB -1.170 36.860 38.487 -0.761 0.000 0.833 42 N HN 0.468 nan 8.380 nan 0.000 1.213 43 H N 0.608 119.677 119.070 -0.001 0.000 2.387 43 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 43 H C 2.107 177.431 175.328 -0.005 0.000 1.099 43 H CA 1.539 57.585 56.048 -0.003 0.000 1.315 43 H CB -0.286 29.474 29.762 -0.003 0.000 1.380 43 H HN 0.268 nan 8.280 nan 0.000 0.513 44 K N 1.325 121.754 120.400 0.049 0.000 2.074 44 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 44 K C 2.222 178.825 176.600 0.004 0.000 1.048 44 K CA 1.264 57.565 56.287 0.024 0.000 0.926 44 K CB -0.614 31.886 32.500 -0.000 0.000 0.713 44 K HN 0.339 nan 8.250 nan 0.000 0.444 45 I N -0.418 120.140 120.570 -0.019 0.000 2.060 45 I HA -0.216 3.954 4.170 -0.000 0.000 0.233 45 I C 2.242 178.357 176.117 -0.004 0.000 1.054 45 I CA 1.699 62.988 61.300 -0.018 0.000 1.318 45 I CB -0.840 37.140 38.000 -0.034 0.000 1.054 45 I HN 0.118 nan 8.210 nan 0.000 0.395 46 R N 0.355 120.852 120.500 -0.005 0.000 2.094 46 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 46 R C 2.039 178.358 176.300 0.030 0.000 1.137 46 R CA 2.520 58.630 56.100 0.016 0.000 0.943 46 R CB -0.568 29.751 30.300 0.031 0.000 0.850 46 R HN 0.573 nan 8.270 nan 0.000 0.433 47 D N 0.570 121.000 120.400 0.050 0.000 2.078 47 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 47 D C 1.969 178.284 176.300 0.024 0.000 0.990 47 D CA 0.847 54.873 54.000 0.043 0.000 0.827 47 D CB -0.498 40.337 40.800 0.058 0.000 0.975 47 D HN 0.119 nan 8.370 nan 0.000 0.451 48 L N 1.134 122.368 121.223 0.020 0.000 2.051 48 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 48 L C 2.150 179.023 176.870 0.005 0.000 1.076 48 L CA 1.743 56.587 54.840 0.007 0.000 0.758 48 L CB -0.449 41.609 42.059 -0.002 0.000 0.890 48 L HN 0.008 nan 8.230 nan 0.000 0.433 49 K N -1.119 119.285 120.400 0.006 0.000 2.002 49 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 49 K C 2.142 178.747 176.600 0.007 0.000 1.048 49 K CA 1.338 57.629 56.287 0.006 0.000 0.930 49 K CB -0.269 32.235 32.500 0.007 0.000 0.714 49 K HN 0.310 nan 8.250 nan 0.000 0.438 50 R N 1.314 121.820 120.500 0.011 0.000 2.119 50 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 50 R C 2.388 178.692 176.300 0.007 0.000 1.146 50 R CA 1.720 57.826 56.100 0.010 0.000 0.962 50 R CB -0.550 29.758 30.300 0.014 0.000 0.863 50 R HN 0.443 nan 8.270 nan 0.000 0.442 51 Q N 0.511 120.315 119.800 0.007 0.000 1.956 51 Q HA -0.159 4.181 4.340 -0.000 0.000 0.208 51 Q C 2.326 178.327 176.000 0.002 0.000 0.998 51 Q CA 1.761 57.566 55.803 0.004 0.000 0.855 51 Q CB -0.367 28.373 28.738 0.003 0.000 0.928 51 Q HN 0.344 nan 8.270 nan 0.000 0.418 52 I N 1.012 121.583 120.570 0.001 0.000 2.248 52 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 52 I C 2.509 178.627 176.117 0.002 0.000 1.107 52 I CA 0.948 62.249 61.300 0.000 0.000 1.373 52 I CB -0.683 37.317 38.000 -0.000 0.000 1.055 52 I HN 0.254 nan 8.210 nan 0.000 0.418 53 A N 1.590 124.412 122.820 0.003 0.000 1.869 53 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 53 A C 2.388 179.973 177.584 0.003 0.000 1.203 53 A CA 2.278 54.318 52.037 0.004 0.000 0.638 53 A CB -0.798 18.205 19.000 0.005 0.000 0.831 53 A HN 0.392 nan 8.150 nan 0.000 0.450 54 R N -0.882 119.619 120.500 0.003 0.000 2.122 54 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 54 R C 1.901 178.202 176.300 0.001 0.000 1.129 54 R CA 1.656 57.758 56.100 0.002 0.000 0.925 54 R CB -1.127 29.174 30.300 0.002 0.000 0.850 54 R HN 0.389 nan 8.270 nan 0.000 0.431 55 L N 0.772 121.996 121.223 0.001 0.000 2.058 55 L HA -0.278 4.062 4.340 -0.000 0.000 0.226 55 L C 2.339 179.209 176.870 0.001 0.000 1.089 55 L CA 1.822 56.662 54.840 0.000 0.000 0.799 55 L CB -1.029 41.030 42.059 -0.000 0.000 0.900 55 L HN 0.195 nan 8.230 nan 0.000 0.442 56 L N -1.423 119.801 121.223 0.002 0.000 2.027 56 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 56 L C 2.490 179.361 176.870 0.002 0.000 1.074 56 L CA 1.985 56.827 54.840 0.002 0.000 0.745 56 L CB -2.275 39.786 42.059 0.003 0.000 0.898 56 L HN 0.298 nan 8.230 nan 0.000 0.433 57 T N 0.303 114.858 114.554 0.002 0.000 2.649 57 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 57 T C 2.026 176.727 174.700 0.001 0.000 1.036 57 T CA 2.012 64.114 62.100 0.002 0.000 1.157 57 T CB -0.637 68.232 68.868 0.002 0.000 0.861 57 T HN 0.290 nan 8.240 nan 0.000 0.445 58 V N 1.667 121.581 119.914 0.001 0.000 2.216 58 V HA -0.112 4.008 4.120 -0.000 0.000 0.243 58 V C 2.319 178.413 176.094 0.001 0.000 1.044 58 V CA 1.952 64.252 62.300 0.001 0.000 0.995 58 V CB -0.952 30.872 31.823 0.000 0.000 0.633 58 V HN 0.386 nan 8.190 nan 0.000 0.446 59 L N 1.749 122.972 121.223 0.001 0.000 2.054 59 L HA -0.326 4.014 4.340 -0.000 0.000 0.220 59 L C 2.297 179.167 176.870 0.001 0.000 1.081 59 L CA 3.156 57.997 54.840 0.001 0.000 0.780 59 L CB -1.549 40.511 42.059 0.001 0.000 0.893 59 L HN 0.780 nan 8.230 nan 0.000 0.438 60 N N -0.673 118.028 118.700 0.001 0.000 2.013 60 N HA -0.285 4.455 4.740 -0.000 0.000 0.195 60 N C 1.968 177.478 175.510 0.001 0.000 1.051 60 N CA 1.914 54.965 53.050 0.001 0.000 0.851 60 N CB -0.444 38.044 38.487 0.002 0.000 1.044 60 N HN 0.582 nan 8.380 nan 0.000 0.422 61 E N 0.111 120.312 120.200 0.001 0.000 2.068 61 E HA -0.368 3.982 4.350 -0.000 0.000 0.207 61 E C 1.858 178.459 176.600 0.001 0.000 1.032 61 E CA 1.678 58.079 56.400 0.001 0.000 0.839 61 E CB -0.166 29.534 29.700 0.001 0.000 0.758 61 E HN 0.297 nan 8.360 nan 0.000 0.457 62 K N 0.256 120.656 120.400 0.001 0.000 1.973 62 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 62 K C 2.290 178.891 176.600 0.001 0.000 1.047 62 K CA 1.836 58.124 56.287 0.001 0.000 0.937 62 K CB -0.059 32.441 32.500 0.000 0.000 0.721 62 K HN 0.054 nan 8.250 nan 0.000 0.440 63 R N -0.014 120.486 120.500 0.001 0.000 2.189 63 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 63 R C 2.242 178.543 176.300 0.001 0.000 1.092 63 R CA 0.492 56.593 56.100 0.001 0.000 0.989 63 R CB -0.122 30.179 30.300 0.001 0.000 0.876 63 R HN 0.053 nan 8.270 nan 0.000 0.457 64 R N 1.240 121.740 120.500 0.001 0.000 2.062 64 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 64 R C 2.074 178.374 176.300 0.001 0.000 1.136 64 R CA 1.442 57.542 56.100 0.001 0.000 0.948 64 R CB -0.448 29.853 30.300 0.001 0.000 0.845 64 R HN 0.125 nan 8.270 nan 0.000 0.430 65 Q N 0.794 120.594 119.800 0.001 0.000 2.096 65 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 65 Q C 1.649 177.649 176.000 0.001 0.000 0.993 65 Q CA 2.307 58.110 55.803 0.001 0.000 0.862 65 Q CB -0.650 28.088 28.738 0.000 0.000 0.915 65 Q HN 0.424 nan 8.270 nan 0.000 0.416 66 N N -0.489 118.212 118.700 0.001 0.000 2.003 66 N HA -0.147 4.593 4.740 -0.000 0.000 0.198 66 N C 0.122 175.632 175.510 0.001 0.000 1.073 66 N CA 1.887 54.937 53.050 0.001 0.000 0.875 66 N CB -0.502 37.985 38.487 0.001 0.000 1.074 66 N HN 0.254 nan 8.380 nan 0.000 0.435 67 A N 0.000 122.820 122.820 0.001 0.000 2.254 67 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 67 A CA 0.000 52.038 52.037 0.001 0.000 0.836 67 A CB 0.000 19.000 19.000 0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486