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 3mgr_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.006 0.000 0.988 13 K CA 0.000 56.290 56.287 0.005 0.000 0.838 13 K CB 0.000 32.503 32.500 0.005 0.000 1.064 14 A N 2.808 125.632 122.820 0.007 0.000 1.839 14 A HA 0.040 4.360 4.320 -0.000 0.000 0.213 14 A C 0.293 177.882 177.584 0.009 0.000 1.274 14 A CA 1.254 53.295 52.037 0.008 0.000 0.608 14 A CB 0.000 19.005 19.000 0.008 0.000 0.920 14 A HN 0.394 nan 8.150 nan 0.000 0.465 15 K N 0.980 121.387 120.400 0.012 0.000 2.292 15 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 15 K C -0.400 176.211 176.600 0.018 0.000 0.940 15 K CA -0.120 56.175 56.287 0.014 0.000 0.811 15 K CB 1.209 33.718 32.500 0.014 0.000 1.120 15 K HN 0.631 nan 8.250 nan 0.000 0.428 16 T N -0.188 114.377 114.554 0.019 0.000 2.903 16 T HA 0.119 4.469 4.350 -0.000 0.000 0.314 16 T C 1.233 175.951 174.700 0.030 0.000 1.078 16 T CA -0.086 62.029 62.100 0.024 0.000 1.114 16 T CB 0.762 69.644 68.868 0.023 0.000 0.987 16 T HN 0.503 nan 8.240 nan 0.000 0.548 17 R N 1.337 121.861 120.500 0.039 0.000 2.148 17 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 17 R C 2.782 179.110 176.300 0.047 0.000 1.103 17 R CA 1.215 57.343 56.100 0.047 0.000 0.983 17 R CB -0.356 29.983 30.300 0.065 0.000 0.874 17 R HN 0.696 nan 8.270 nan 0.000 0.451 18 S N 0.643 116.372 115.700 0.049 0.000 2.355 18 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 18 S C 2.113 176.738 174.600 0.042 0.000 1.031 18 S CA 1.640 59.872 58.200 0.054 0.000 0.993 18 S CB -0.145 63.091 63.200 0.060 0.000 0.859 18 S HN 0.454 nan 8.310 nan 0.000 0.453 19 S N 2.488 118.208 115.700 0.034 0.000 2.382 19 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 19 S C 1.786 176.400 174.600 0.022 0.000 1.027 19 S CA 0.700 58.915 58.200 0.026 0.000 0.991 19 S CB -0.441 62.771 63.200 0.021 0.000 0.823 19 S HN 0.395 nan 8.310 nan 0.000 0.469 20 R N 1.560 122.074 120.500 0.024 0.000 2.096 20 R HA 0.083 4.423 4.340 -0.000 0.000 0.235 20 R C 2.472 178.782 176.300 0.017 0.000 1.127 20 R CA 1.337 57.450 56.100 0.020 0.000 0.968 20 R CB -0.582 29.732 30.300 0.023 0.000 0.861 20 R HN 0.593 nan 8.270 nan 0.000 0.440 21 A N -0.335 122.497 122.820 0.021 0.000 2.147 21 A HA 0.255 4.575 4.320 -0.000 0.000 0.211 21 A C 1.311 178.898 177.584 0.005 0.000 1.160 21 A CA 0.813 52.857 52.037 0.012 0.000 0.781 21 A CB 0.368 19.379 19.000 0.019 0.000 0.842 21 A HN 0.431 nan 8.150 nan 0.000 0.475 22 G N -1.167 107.642 108.800 0.014 0.000 2.135 22 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.183 22 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.183 22 G C -0.218 174.697 174.900 0.025 0.000 1.004 22 G CA 0.094 45.201 45.100 0.013 0.000 0.677 22 G HN 0.429 nan 8.290 nan 0.000 0.512 23 L N -0.431 120.818 121.223 0.042 0.000 2.354 23 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 23 L C 1.172 178.102 176.870 0.099 0.000 1.005 23 L CA -1.311 53.572 54.840 0.072 0.000 0.819 23 L CB 1.641 43.748 42.059 0.079 0.000 1.311 23 L HN -0.077 nan 8.230 nan 0.000 0.423 24 Q N 0.800 120.690 119.800 0.151 0.000 2.250 24 Q HA 0.169 4.509 4.340 -0.000 0.000 0.200 24 Q C -0.029 176.082 176.000 0.186 0.000 0.941 24 Q CA 0.793 56.691 55.803 0.158 0.000 0.872 24 Q CB 0.132 28.981 28.738 0.185 0.000 0.965 24 Q HN 0.358 nan 8.270 nan 0.000 0.480 25 F N 3.392 123.351 119.950 0.015 0.000 2.429 25 F HA 0.171 4.697 4.527 -0.000 0.000 0.348 25 F C -1.668 174.145 175.800 0.021 0.000 1.109 25 F CA -2.552 55.459 58.000 0.018 0.000 1.232 25 F CB 0.464 39.476 39.000 0.020 0.000 1.157 25 F HN -0.098 nan 8.300 nan 0.000 0.564 26 P HA 0.071 nan 4.420 nan 0.000 0.277 26 P C 0.651 178.009 177.300 0.097 0.000 1.354 26 P CA 0.146 63.280 63.100 0.058 0.000 0.891 26 P CB 0.886 32.584 31.700 -0.002 0.000 1.058 27 V N 4.390 124.365 119.914 0.100 0.000 2.287 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 27 V C 2.765 178.933 176.094 0.123 0.000 1.053 27 V CA 2.788 65.151 62.300 0.105 0.000 1.027 27 V CB -1.596 30.282 31.823 0.091 0.000 0.646 27 V HN 0.592 nan 8.190 nan 0.000 0.447 28 G N -0.585 108.277 108.800 0.104 0.000 2.442 28 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 28 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 28 G C 1.731 176.694 174.900 0.106 0.000 1.141 28 G CA 1.030 46.193 45.100 0.105 0.000 0.763 28 G HN 0.458 nan 8.290 nan 0.000 0.554 29 R N -0.147 120.403 120.500 0.082 0.000 2.066 29 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 29 R C 2.648 179.010 176.300 0.103 0.000 1.131 29 R CA 1.329 57.473 56.100 0.073 0.000 0.955 29 R CB -0.448 29.878 30.300 0.042 0.000 0.851 29 R HN 0.211 nan 8.270 nan 0.000 0.432 30 V N 0.997 120.979 119.914 0.113 0.000 2.324 30 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 30 V C 2.447 178.622 176.094 0.134 0.000 1.060 30 V CA 2.163 64.530 62.300 0.112 0.000 1.042 30 V CB -0.871 31.013 31.823 0.102 0.000 0.650 30 V HN 0.491 nan 8.190 nan 0.000 0.450 31 H N 0.580 119.685 119.070 0.059 0.000 2.321 31 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 31 H C 2.508 177.872 175.328 0.059 0.000 1.087 31 H CA 2.350 58.431 56.048 0.055 0.000 1.319 31 H CB -0.112 29.677 29.762 0.045 0.000 1.379 31 H HN 0.377 nan 8.280 nan 0.000 0.501 32 R N 0.187 120.809 120.500 0.203 0.000 2.115 32 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 32 R C 2.378 178.753 176.300 0.126 0.000 1.111 32 R CA 1.023 57.192 56.100 0.115 0.000 0.976 32 R CB -0.174 30.163 30.300 0.061 0.000 0.870 32 R HN 0.283 nan 8.270 nan 0.000 0.445 33 L N 0.577 121.883 121.223 0.137 0.000 2.156 33 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 33 L C 2.372 179.377 176.870 0.225 0.000 1.095 33 L CA 0.734 55.663 54.840 0.148 0.000 0.770 33 L CB -0.258 41.880 42.059 0.131 0.000 0.914 33 L HN 0.241 nan 8.230 nan 0.000 0.439 34 L N -0.484 120.873 121.223 0.222 0.000 2.083 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 34 L C 2.840 179.904 176.870 0.324 0.000 1.083 34 L CA 1.362 56.374 54.840 0.286 0.000 0.752 34 L CB -0.324 41.814 42.059 0.131 0.000 0.899 34 L HN 0.231 nan 8.230 nan 0.000 0.433 35 R N 0.314 120.947 120.500 0.221 0.000 2.062 35 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 35 R C 2.188 178.534 176.300 0.077 0.000 1.128 35 R CA 1.340 57.528 56.100 0.146 0.000 0.960 35 R CB -0.322 30.049 30.300 0.117 0.000 0.855 35 R HN 0.319 nan 8.270 nan 0.000 0.432 36 K N 0.796 121.237 120.400 0.068 0.000 2.504 36 K HA -0.015 4.305 4.320 -0.000 0.000 0.195 36 K C 1.611 178.184 176.600 -0.046 0.000 1.036 36 K CA 1.407 57.704 56.287 0.016 0.000 0.984 36 K CB 0.114 32.630 32.500 0.026 0.000 0.788 36 K HN 0.191 nan 8.250 nan 0.000 0.488 37 G N 0.871 109.628 108.800 -0.070 0.000 2.777 37 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.211 37 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.211 37 G C -0.258 174.214 174.900 -0.713 0.000 1.149 37 G CA 0.060 44.911 45.100 -0.415 0.000 0.785 37 G HN 0.588 nan 8.290 nan 0.000 0.536 38 N N -1.594 116.896 118.700 -0.350 0.000 2.756 38 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 38 N C 0.370 175.715 175.510 -0.275 0.000 1.062 38 N CA 0.416 53.320 53.050 -0.243 0.000 0.696 38 N CB -1.382 36.986 38.487 -0.198 0.000 0.946 38 N HN 0.552 nan 8.380 nan 0.000 0.548 39 Y N -0.679 119.629 120.300 0.015 0.000 2.343 39 Y HA 0.417 4.967 4.550 0.000 0.000 0.294 39 Y C 1.421 177.325 175.900 0.007 0.000 1.122 39 Y CA 0.691 58.796 58.100 0.010 0.000 1.173 39 Y CB 0.490 38.956 38.460 0.010 0.000 1.077 39 Y HN 0.361 nan 8.280 nan 0.000 0.542 40 A N -0.599 122.311 122.820 0.150 0.000 2.609 40 A HA 0.262 4.582 4.320 -0.000 0.000 0.291 40 A C 0.558 178.178 177.584 0.061 0.000 1.096 40 A CA -0.470 51.617 52.037 0.084 0.000 0.684 40 A CB 0.879 19.924 19.000 0.075 0.000 1.282 40 A HN 0.161 nan 8.150 nan 0.000 0.412 41 E N -0.145 120.079 120.200 0.041 0.000 2.130 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 41 E C 0.424 177.050 176.600 0.044 0.000 0.998 41 E CA 1.237 57.657 56.400 0.033 0.000 0.806 41 E CB 0.091 29.805 29.700 0.024 0.000 0.738 41 E HN 0.525 nan 8.360 nan 0.000 0.459 42 R N -1.289 119.242 120.500 0.051 0.000 2.867 42 R HA 0.562 4.902 4.340 -0.000 0.000 0.268 42 R C -1.464 174.881 176.300 0.076 0.000 1.014 42 R CA -0.825 55.312 56.100 0.061 0.000 0.946 42 R CB 2.735 33.063 30.300 0.045 0.000 1.208 42 R HN -0.151 nan 8.270 nan 0.000 0.477 43 V N 1.088 121.063 119.914 0.102 0.000 2.610 43 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 43 V C 0.287 176.441 176.094 0.099 0.000 1.067 43 V CA -1.002 61.355 62.300 0.094 0.000 0.894 43 V CB 1.763 33.676 31.823 0.149 0.000 1.015 43 V HN 0.969 nan 8.190 nan 0.000 0.432 44 G N 2.616 111.432 108.800 0.027 0.000 2.699 44 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 44 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 44 G C 1.064 175.967 174.900 0.005 0.000 1.219 44 G CA 0.296 45.413 45.100 0.027 0.000 0.866 44 G HN 1.087 nan 8.290 nan 0.000 0.572 45 A N -0.013 122.837 122.820 0.051 0.000 1.970 45 A HA 0.196 4.515 4.320 -0.000 0.000 0.216 45 A C 2.477 180.065 177.584 0.006 0.000 1.170 45 A CA 1.888 53.970 52.037 0.076 0.000 0.645 45 A CB -0.539 18.518 19.000 0.095 0.000 0.816 45 A HN 0.988 nan 8.150 nan 0.000 0.447 46 G N -0.745 108.057 108.800 0.004 0.000 2.511 46 G HA2 0.175 4.135 3.960 -0.000 0.000 0.217 46 G HA3 0.175 4.135 3.960 -0.000 0.000 0.217 46 G C 1.595 176.505 174.900 0.017 0.000 1.133 46 G CA 1.071 46.185 45.100 0.023 0.000 0.792 46 G HN 0.665 nan 8.290 nan 0.000 0.539 47 A N 2.055 124.842 122.820 -0.056 0.000 1.883 47 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 47 A C 0.917 178.456 177.584 -0.075 0.000 1.186 47 A CA 1.940 53.927 52.037 -0.083 0.000 0.624 47 A CB -1.117 17.802 19.000 -0.134 0.000 0.822 47 A HN 0.399 nan 8.150 nan 0.000 0.444 48 P HA -0.032 nan 4.420 nan 0.000 0.226 48 P C 1.445 178.746 177.300 0.003 0.000 1.153 48 P CA 1.065 64.100 63.100 -0.107 0.000 0.777 48 P CB -0.066 31.505 31.700 -0.216 0.000 0.794 49 V N -0.876 119.050 119.914 0.021 0.000 2.302 49 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 49 V C 2.559 178.687 176.094 0.057 0.000 1.036 49 V CA 1.381 63.708 62.300 0.045 0.000 1.020 49 V CB -1.513 30.334 31.823 0.040 0.000 0.657 49 V HN -0.041 nan 8.190 nan 0.000 0.453 50 Y N 0.269 120.544 120.300 -0.041 0.000 2.114 50 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 50 Y C 2.367 178.237 175.900 -0.049 0.000 1.165 50 Y CA 2.150 60.222 58.100 -0.047 0.000 1.148 50 Y CB -0.025 38.403 38.460 -0.054 0.000 0.972 50 Y HN 0.243 nan 8.280 nan 0.000 0.504 51 L N 0.158 121.503 121.223 0.203 0.000 2.072 51 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 51 L C 2.367 179.271 176.870 0.057 0.000 1.079 51 L CA 1.992 56.903 54.840 0.118 0.000 0.752 51 L CB -1.243 40.839 42.059 0.039 0.000 0.906 51 L HN 0.196 nan 8.230 nan 0.000 0.436 52 A N -0.249 122.607 122.820 0.060 0.000 1.933 52 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 52 A C 2.461 180.025 177.584 -0.034 0.000 1.175 52 A CA 1.761 53.842 52.037 0.074 0.000 0.628 52 A CB -1.148 17.931 19.000 0.132 0.000 0.814 52 A HN 0.579 nan 8.150 nan 0.000 0.444 53 A N -0.562 122.229 122.820 -0.048 0.000 1.902 53 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 53 A C 2.229 179.740 177.584 -0.122 0.000 1.181 53 A CA 1.808 53.779 52.037 -0.109 0.000 0.623 53 A CB -0.949 17.953 19.000 -0.163 0.000 0.818 53 A HN 0.391 nan 8.150 nan 0.000 0.443 54 V N 0.089 119.952 119.914 -0.084 0.000 2.343 54 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 54 V C 2.562 178.630 176.094 -0.043 0.000 1.051 54 V CA 1.990 64.280 62.300 -0.018 0.000 1.036 54 V CB -0.705 31.154 31.823 0.059 0.000 0.654 54 V HN 0.568 nan 8.190 nan 0.000 0.451 55 L N -0.443 120.691 121.223 -0.148 0.000 2.056 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 55 L C 2.564 179.026 176.870 -0.680 0.000 1.078 55 L CA 1.752 56.424 54.840 -0.280 0.000 0.749 55 L CB -0.550 41.409 42.059 -0.168 0.000 0.901 55 L HN 0.396 nan 8.230 nan 0.000 0.433 56 E N -0.164 119.460 120.200 -0.960 0.000 2.051 56 E HA -0.298 4.052 4.350 -0.000 0.000 0.192 56 E C 2.204 178.564 176.600 -0.400 0.000 0.991 56 E CA 1.595 57.369 56.400 -1.042 0.000 0.799 56 E CB -0.205 29.161 29.700 -0.557 0.000 0.748 56 E HN 0.439 nan 8.360 nan 0.000 0.449 57 Y N 1.092 121.209 120.300 -0.305 0.000 2.128 57 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 57 Y C 1.877 177.693 175.900 -0.140 0.000 1.154 57 Y CA 1.715 59.709 58.100 -0.177 0.000 1.149 57 Y CB -0.299 38.076 38.460 -0.142 0.000 0.976 57 Y HN 0.032 nan 8.280 nan 0.000 0.505 58 L N -0.733 120.275 121.223 -0.358 0.000 2.141 58 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 58 L C 2.357 179.052 176.870 -0.292 0.000 1.094 58 L CA 1.597 56.206 54.840 -0.385 0.000 0.763 58 L CB -0.812 41.167 42.059 -0.133 0.000 0.908 58 L HN 0.230 nan 8.230 nan 0.000 0.437 59 T N 0.005 114.420 114.554 -0.231 0.000 2.674 59 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 59 T C 2.058 176.688 174.700 -0.117 0.000 1.039 59 T CA 1.431 63.462 62.100 -0.114 0.000 1.150 59 T CB -0.289 68.564 68.868 -0.025 0.000 0.864 59 T HN 0.452 nan 8.240 nan 0.000 0.427 60 A N 1.468 124.190 122.820 -0.164 0.000 1.892 60 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 60 A C 2.205 179.679 177.584 -0.183 0.000 1.188 60 A CA 2.254 54.208 52.037 -0.138 0.000 0.631 60 A CB -0.767 18.160 19.000 -0.122 0.000 0.822 60 A HN 0.501 nan 8.150 nan 0.000 0.447 61 E N 0.358 120.355 120.200 -0.339 0.000 2.038 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 61 E C 1.773 178.275 176.600 -0.163 0.000 1.000 61 E CA 1.844 58.064 56.400 -0.300 0.000 0.803 61 E CB -0.377 29.033 29.700 -0.484 0.000 0.750 61 E HN 0.651 nan 8.360 nan 0.000 0.448 62 I N 0.093 120.578 120.570 -0.143 0.000 2.252 62 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 62 I C 2.378 178.469 176.117 -0.044 0.000 1.102 62 I CA 0.892 62.147 61.300 -0.074 0.000 1.385 62 I CB -0.417 37.551 38.000 -0.053 0.000 1.064 62 I HN 0.150 nan 8.210 nan 0.000 0.414 63 L N 0.558 121.757 121.223 -0.041 0.000 2.093 63 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 63 L C 2.633 179.488 176.870 -0.024 0.000 1.085 63 L CA 1.148 55.978 54.840 -0.017 0.000 0.755 63 L CB -0.547 41.511 42.059 -0.002 0.000 0.904 63 L HN 0.241 nan 8.230 nan 0.000 0.435 64 E N 1.167 121.343 120.200 -0.041 0.000 2.033 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 64 E C 2.112 178.691 176.600 -0.033 0.000 1.011 64 E CA 1.776 58.153 56.400 -0.038 0.000 0.815 64 E CB -0.394 29.277 29.700 -0.048 0.000 0.755 64 E HN 0.388 nan 8.360 nan 0.000 0.451 65 L N -0.269 120.932 121.223 -0.035 0.000 2.141 65 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 65 L C 2.510 179.369 176.870 -0.018 0.000 1.094 65 L CA 0.922 55.746 54.840 -0.026 0.000 0.763 65 L CB -0.516 41.529 42.059 -0.024 0.000 0.908 65 L HN 0.242 nan 8.230 nan 0.000 0.437 66 A N 0.321 123.136 122.820 -0.009 0.000 1.930 66 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 66 A C 2.409 179.977 177.584 -0.026 0.000 1.176 66 A CA 1.292 53.339 52.037 0.015 0.000 0.632 66 A CB -1.002 18.022 19.000 0.040 0.000 0.819 66 A HN 0.392 nan 8.150 nan 0.000 0.445 67 G N 0.467 109.245 108.800 -0.036 0.000 2.421 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 67 G C 1.365 176.212 174.900 -0.089 0.000 1.171 67 G CA 1.143 46.206 45.100 -0.063 0.000 0.775 67 G HN 0.509 nan 8.290 nan 0.000 0.543 68 N N 1.394 120.057 118.700 -0.062 0.000 2.094 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 68 N C 2.383 177.845 175.510 -0.081 0.000 1.023 68 N CA 1.491 54.505 53.050 -0.059 0.000 0.857 68 N CB -0.595 37.870 38.487 -0.037 0.000 1.013 68 N HN 0.340 nan 8.380 nan 0.000 0.426 69 A N 0.492 123.260 122.820 -0.087 0.000 1.969 69 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 69 A C 2.322 179.751 177.584 -0.258 0.000 1.169 69 A CA 1.705 53.686 52.037 -0.094 0.000 0.635 69 A CB -0.680 18.316 19.000 -0.007 0.000 0.810 69 A HN 0.323 nan 8.150 nan 0.000 0.445 70 A N -0.423 122.126 122.820 -0.452 0.000 1.898 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 70 A C 2.256 179.668 177.584 -0.286 0.000 1.181 70 A CA 1.435 53.065 52.037 -0.677 0.000 0.620 70 A CB -0.515 18.157 19.000 -0.547 0.000 0.819 70 A HN 0.478 nan 8.150 nan 0.000 0.442 71 R N -0.099 120.298 120.500 -0.172 0.000 2.103 71 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 71 R C 1.588 177.844 176.300 -0.074 0.000 1.132 71 R CA 2.123 58.165 56.100 -0.096 0.000 0.925 71 R CB -0.616 29.644 30.300 -0.068 0.000 0.842 71 R HN 0.494 nan 8.270 nan 0.000 0.430 72 D N 0.094 120.453 120.400 -0.068 0.000 2.203 72 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 72 D C 1.117 177.401 176.300 -0.027 0.000 0.997 72 D CA 1.127 55.104 54.000 -0.038 0.000 0.863 72 D CB -0.388 40.395 40.800 -0.028 0.000 0.928 72 D HN 0.382 nan 8.370 nan 0.000 0.458 73 N N 0.279 118.954 118.700 -0.042 0.000 2.280 73 N HA -0.022 4.718 4.740 -0.000 0.000 0.192 73 N C -0.242 175.270 175.510 0.003 0.000 1.109 73 N CA 0.055 53.106 53.050 0.001 0.000 0.855 73 N CB 0.645 39.166 38.487 0.057 0.000 0.974 73 N HN -0.006 nan 8.380 nan 0.000 0.482 74 K N 0.542 120.928 120.400 -0.023 0.000 3.235 74 K HA -0.104 4.216 4.320 -0.000 0.000 0.273 74 K C -0.789 175.804 176.600 -0.011 0.000 1.183 74 K CA 0.750 57.029 56.287 -0.014 0.000 0.807 74 K CB -1.599 30.901 32.500 -0.000 0.000 1.297 74 K HN 0.385 nan 8.250 nan 0.000 0.508 75 K N -0.881 119.497 120.400 -0.037 0.000 2.482 75 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 75 K C 1.060 177.630 176.600 -0.051 0.000 0.969 75 K CA -0.167 56.107 56.287 -0.022 0.000 0.842 75 K CB 1.656 34.170 32.500 0.023 0.000 1.359 75 K HN 0.114 nan 8.250 nan 0.000 0.441 76 T N -2.442 112.101 114.554 -0.018 0.000 2.985 76 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 76 T C 0.499 175.198 174.700 -0.002 0.000 1.021 76 T CA -0.131 61.957 62.100 -0.020 0.000 0.957 76 T CB 0.212 69.075 68.868 -0.008 0.000 1.047 76 T HN 0.447 nan 8.240 nan 0.000 0.511 77 R N 1.328 121.846 120.500 0.030 0.000 2.295 77 R HA 0.578 4.918 4.340 -0.000 0.000 0.324 77 R C -0.841 175.544 176.300 0.142 0.000 0.968 77 R CA -0.869 55.268 56.100 0.063 0.000 0.837 77 R CB 0.499 30.836 30.300 0.062 0.000 1.133 77 R HN 0.296 nan 8.270 nan 0.000 0.450 78 I N 7.278 127.929 120.570 0.134 0.000 2.587 78 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 78 I C 0.715 176.954 176.117 0.203 0.000 1.134 78 I CA 0.193 61.654 61.300 0.269 0.000 1.410 78 I CB 0.239 38.321 38.000 0.136 0.000 1.392 78 I HN 0.557 nan 8.210 nan 0.000 0.545 79 I N 4.789 125.455 120.570 0.160 0.000 2.947 79 I HA 0.492 4.661 4.170 -0.000 0.000 0.314 79 I C -2.068 173.960 176.117 -0.149 0.000 1.028 79 I CA -2.324 58.911 61.300 -0.108 0.000 1.077 79 I CB 0.825 38.693 38.000 -0.219 0.000 1.274 79 I HN 0.212 nan 8.210 nan 0.000 0.485 80 P HA -0.164 nan 4.420 nan 0.000 0.218 80 P C 1.415 178.654 177.300 -0.102 0.000 1.148 80 P CA 1.222 64.277 63.100 -0.075 0.000 0.822 80 P CB -0.059 31.607 31.700 -0.056 0.000 0.784 81 R N 0.035 120.418 120.500 -0.195 0.000 2.103 81 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 81 R C 2.050 178.291 176.300 -0.098 0.000 1.142 81 R CA 1.984 57.980 56.100 -0.173 0.000 0.960 81 R CB -1.675 28.486 30.300 -0.232 0.000 0.858 81 R HN 0.360 nan 8.270 nan 0.000 0.439 82 H N -0.616 118.453 119.070 -0.002 0.000 2.389 82 H HA 0.008 4.563 4.556 -0.000 0.000 0.299 82 H C 1.976 177.300 175.328 -0.005 0.000 1.081 82 H CA 1.298 57.344 56.048 -0.004 0.000 1.345 82 H CB -0.036 29.724 29.762 -0.004 0.000 1.393 82 H HN 0.110 nan 8.280 nan 0.000 0.520 83 L N 0.429 121.706 121.223 0.090 0.000 2.046 83 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 83 L C 2.679 179.566 176.870 0.028 0.000 1.077 83 L CA 1.175 56.043 54.840 0.047 0.000 0.747 83 L CB -0.298 41.776 42.059 0.026 0.000 0.896 83 L HN 0.258 nan 8.230 nan 0.000 0.432 84 Q N 0.677 120.486 119.800 0.016 0.000 2.050 84 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 84 Q C 2.155 178.167 176.000 0.019 0.000 0.980 84 Q CA 1.811 57.620 55.803 0.010 0.000 0.840 84 Q CB -0.343 28.394 28.738 -0.002 0.000 0.898 84 Q HN 0.447 nan 8.270 nan 0.000 0.424 85 L N -0.126 121.117 121.223 0.034 0.000 2.046 85 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 85 L C 2.488 179.374 176.870 0.028 0.000 1.077 85 L CA 1.019 55.881 54.840 0.037 0.000 0.747 85 L CB -0.925 41.170 42.059 0.060 0.000 0.896 85 L HN 0.334 nan 8.230 nan 0.000 0.432 86 A N -0.177 122.663 122.820 0.033 0.000 1.892 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 86 A C 2.357 179.944 177.584 0.006 0.000 1.188 86 A CA 2.300 54.347 52.037 0.016 0.000 0.631 86 A CB -0.918 18.091 19.000 0.016 0.000 0.822 86 A HN 0.204 nan 8.150 nan 0.000 0.447 87 V N -0.108 119.810 119.914 0.007 0.000 2.346 87 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 87 V C 2.650 178.746 176.094 0.003 0.000 1.037 87 V CA 1.781 64.082 62.300 0.002 0.000 1.029 87 V CB -0.702 31.122 31.823 0.002 0.000 0.663 87 V HN 0.458 nan 8.190 nan 0.000 0.454 88 R N 0.653 121.157 120.500 0.006 0.000 2.148 88 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 88 R C 1.677 177.981 176.300 0.006 0.000 1.088 88 R CA 0.733 56.836 56.100 0.006 0.000 0.985 88 R CB -0.973 29.331 30.300 0.006 0.000 0.880 88 R HN 0.514 nan 8.270 nan 0.000 0.451 89 N N 1.214 119.918 118.700 0.006 0.000 2.461 89 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 89 N C -0.470 175.042 175.510 0.003 0.000 1.134 89 N CA 0.409 53.462 53.050 0.005 0.000 0.878 89 N CB 0.103 38.593 38.487 0.006 0.000 0.972 89 N HN 0.217 nan 8.380 nan 0.000 0.456 90 D N 0.287 120.688 120.400 0.002 0.000 2.303 90 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 90 D C 1.031 177.332 176.300 0.003 0.000 1.068 90 D CA -0.402 53.599 54.000 0.001 0.000 0.830 90 D CB 1.638 42.436 40.800 -0.004 0.000 1.109 90 D HN -0.023 nan 8.370 nan 0.000 0.496 91 E N 2.749 122.951 120.200 0.005 0.000 2.049 91 E HA -0.265 4.084 4.350 -0.000 0.000 0.198 91 E C 0.926 177.530 176.600 0.007 0.000 1.007 91 E CA 1.424 57.827 56.400 0.006 0.000 0.809 91 E CB 0.271 29.975 29.700 0.006 0.000 0.749 91 E HN 0.635 nan 8.360 nan 0.000 0.450 92 E N 0.223 120.428 120.200 0.009 0.000 2.072 92 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 92 E C 2.369 178.974 176.600 0.009 0.000 0.985 92 E CA 0.850 57.257 56.400 0.012 0.000 0.801 92 E CB -0.049 29.663 29.700 0.020 0.000 0.750 92 E HN 0.343 nan 8.360 nan 0.000 0.452 93 L N 1.186 122.411 121.223 0.003 0.000 2.083 93 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 93 L C 2.381 179.251 176.870 0.000 0.000 1.083 93 L CA 0.950 55.788 54.840 -0.003 0.000 0.752 93 L CB -0.392 41.659 42.059 -0.013 0.000 0.899 93 L HN 0.172 nan 8.230 nan 0.000 0.433 94 N N 0.579 119.281 118.700 0.002 0.000 2.166 94 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 94 N C 1.812 177.325 175.510 0.005 0.000 1.019 94 N CA 1.468 54.520 53.050 0.004 0.000 0.856 94 N CB 0.007 38.496 38.487 0.004 0.000 0.993 94 N HN 0.161 nan 8.380 nan 0.000 0.426 95 K N -0.227 120.177 120.400 0.006 0.000 2.001 95 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 95 K C 1.967 178.572 176.600 0.008 0.000 1.048 95 K CA 1.053 57.345 56.287 0.007 0.000 0.932 95 K CB -0.362 32.143 32.500 0.008 0.000 0.715 95 K HN 0.212 nan 8.250 nan 0.000 0.437 96 L N 1.339 122.567 121.223 0.009 0.000 2.081 96 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 96 L C 1.361 178.235 176.870 0.008 0.000 1.080 96 L CA 1.669 56.515 54.840 0.009 0.000 0.754 96 L CB -0.077 41.988 42.059 0.010 0.000 0.893 96 L HN 0.221 nan 8.230 nan 0.000 0.433 97 L N -0.837 120.390 121.223 0.006 0.000 2.928 97 L HA 0.251 4.591 4.340 -0.000 0.000 0.246 97 L C 1.898 178.772 176.870 0.006 0.000 1.239 97 L CA 0.339 55.183 54.840 0.006 0.000 1.035 97 L CB -0.631 41.431 42.059 0.004 0.000 1.360 97 L HN 0.298 nan 8.230 nan 0.000 0.529 98 G N 0.300 109.104 108.800 0.006 0.000 2.443 98 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 98 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 98 G C 1.438 176.342 174.900 0.006 0.000 1.131 98 G CA 0.203 45.307 45.100 0.006 0.000 0.775 98 G HN 0.205 nan 8.290 nan 0.000 0.547 99 R N -0.075 120.430 120.500 0.007 0.000 2.552 99 R HA 0.308 4.648 4.340 -0.000 0.000 0.314 99 R C -0.575 175.729 176.300 0.008 0.000 1.041 99 R CA -0.130 55.974 56.100 0.007 0.000 1.076 99 R CB 0.458 30.763 30.300 0.008 0.000 1.290 99 R HN 0.203 nan 8.270 nan 0.000 0.563 100 V N 1.183 121.101 119.914 0.007 0.000 2.513 100 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 100 V C 0.137 176.234 176.094 0.005 0.000 1.035 100 V CA -0.454 61.850 62.300 0.007 0.000 0.889 100 V CB 2.225 34.053 31.823 0.009 0.000 0.988 100 V HN 0.060 nan 8.190 nan 0.000 0.440 101 T N 5.972 120.529 114.554 0.005 0.000 2.758 101 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 101 T C -0.083 174.618 174.700 0.002 0.000 0.981 101 T CA -0.115 61.986 62.100 0.003 0.000 0.965 101 T CB 0.598 69.467 68.868 0.002 0.000 0.927 101 T HN 0.375 nan 8.240 nan 0.000 0.448 102 I N 3.340 123.910 120.570 0.000 0.000 2.322 102 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 102 I C 1.074 177.187 176.117 -0.006 0.000 1.060 102 I CA -0.674 60.625 61.300 -0.002 0.000 1.309 102 I CB 0.559 38.558 38.000 -0.003 0.000 1.415 102 I HN 0.659 nan 8.210 nan 0.000 0.492 103 A N 6.188 129.005 122.820 -0.006 0.000 2.483 103 A HA 0.098 4.418 4.320 -0.000 0.000 0.238 103 A C 0.885 178.459 177.584 -0.017 0.000 1.070 103 A CA -0.076 51.956 52.037 -0.009 0.000 0.770 103 A CB 0.203 19.198 19.000 -0.007 0.000 1.008 103 A HN 0.814 nan 8.150 nan 0.000 0.497 104 Q N -0.328 119.461 119.800 -0.019 0.000 2.457 104 Q HA -0.212 4.128 4.340 -0.000 0.000 0.283 104 Q C 0.992 176.970 176.000 -0.037 0.000 1.234 104 Q CA 1.216 57.003 55.803 -0.028 0.000 0.877 104 Q CB -1.993 26.726 28.738 -0.032 0.000 1.250 104 Q HN 1.201 nan 8.270 nan 0.000 0.481 105 G N -1.053 107.731 108.800 -0.027 0.000 2.656 105 G HA2 0.341 4.301 3.960 -0.000 0.000 0.211 105 G HA3 0.341 4.301 3.960 -0.000 0.000 0.211 105 G C 0.919 175.805 174.900 -0.023 0.000 1.137 105 G CA 0.984 46.067 45.100 -0.028 0.000 0.802 105 G HN 0.852 nan 8.290 nan 0.000 0.527 106 G N -0.557 108.233 108.800 -0.017 0.000 2.578 106 G HA2 0.027 3.987 3.960 -0.000 0.000 0.284 106 G HA3 0.027 3.987 3.960 -0.000 0.000 0.284 106 G C 0.216 175.112 174.900 -0.007 0.000 1.283 106 G CA 1.248 46.341 45.100 -0.012 0.000 0.944 106 G HN 1.567 nan 8.290 nan 0.000 0.558 107 V N -2.759 117.153 119.914 -0.004 0.000 3.102 107 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 107 V C 0.662 176.757 176.094 0.003 0.000 1.135 107 V CA -1.292 61.008 62.300 -0.000 0.000 1.022 107 V CB 1.708 33.531 31.823 0.000 0.000 1.056 107 V HN 1.036 nan 8.190 nan 0.000 0.436 108 L N 1.784 123.009 121.223 0.004 0.000 2.416 108 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 108 L C -2.068 174.805 176.870 0.005 0.000 1.161 108 L CA -1.267 53.577 54.840 0.007 0.000 0.845 108 L CB 0.168 42.231 42.059 0.007 0.000 1.119 108 L HN 0.503 nan 8.230 nan 0.000 0.464 109 P HA 0.040 nan 4.420 nan 0.000 0.261 109 P C -0.826 176.477 177.300 0.005 0.000 1.203 109 P CA 0.364 63.468 63.100 0.005 0.000 0.767 109 P CB 0.182 31.886 31.700 0.007 0.000 0.785 110 N N 3.423 122.125 118.700 0.004 0.000 2.616 110 N HA 0.252 4.992 4.740 -0.000 0.000 0.281 110 N C -1.381 174.131 175.510 0.003 0.000 1.145 110 N CA -0.381 52.671 53.050 0.003 0.000 0.919 110 N CB 0.990 39.479 38.487 0.003 0.000 1.509 110 N HN 0.161 nan 8.380 nan 0.000 0.537 111 I N 2.068 122.640 120.570 0.002 0.000 2.404 111 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 111 I C 0.087 176.205 176.117 0.002 0.000 0.992 111 I CA -0.922 60.379 61.300 0.002 0.000 1.149 111 I CB 1.851 39.852 38.000 0.002 0.000 1.315 111 I HN 0.288 nan 8.210 nan 0.000 0.446 112 Q N 3.426 123.227 119.800 0.002 0.000 2.311 112 Q HA 0.050 4.390 4.340 -0.000 0.000 0.272 112 Q C 1.367 177.368 176.000 0.002 0.000 1.012 112 Q CA 0.085 55.889 55.803 0.002 0.000 0.891 112 Q CB 1.229 29.968 28.738 0.002 0.000 1.201 112 Q HN 0.911 nan 8.270 nan 0.000 0.391 113 S N 1.443 117.143 115.700 0.002 0.000 2.387 113 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 113 S C 1.644 176.245 174.600 0.001 0.000 1.035 113 S CA 1.427 59.627 58.200 0.001 0.000 1.014 113 S CB -0.332 62.869 63.200 0.001 0.000 0.836 113 S HN 0.459 nan 8.310 nan 0.000 0.466 114 V N 1.078 120.993 119.914 0.001 0.000 3.078 114 V HA 0.106 4.226 4.120 -0.000 0.000 0.265 114 V C 1.823 177.918 176.094 0.001 0.000 1.122 114 V CA 1.319 63.620 62.300 0.001 0.000 1.141 114 V CB -0.596 31.228 31.823 0.001 0.000 0.735 114 V HN 0.616 nan 8.190 nan 0.000 0.498 115 L N -0.795 120.429 121.223 0.001 0.000 2.529 115 L HA 0.232 4.572 4.340 -0.000 0.000 0.223 115 L C 0.791 177.662 176.870 0.001 0.000 1.113 115 L CA -0.015 54.825 54.840 0.001 0.000 0.861 115 L CB -0.081 41.978 42.059 0.001 0.000 1.012 115 L HN 0.168 nan 8.230 nan 0.000 0.461 116 L N 1.123 122.347 121.223 0.001 0.000 2.426 116 L HA 0.173 4.513 4.340 -0.000 0.000 0.271 116 L C -1.687 175.184 176.870 0.001 0.000 1.169 116 L CA -1.841 53.000 54.840 0.001 0.000 0.836 116 L CB -0.195 41.865 42.059 0.001 0.000 1.112 116 L HN -0.144 nan 8.230 nan 0.000 0.465 117 P HA -0.040 nan 4.420 nan 0.000 0.263 117 P C -0.508 176.792 177.300 0.001 0.000 1.175 117 P CA 0.232 63.332 63.100 0.001 0.000 0.761 117 P CB 0.348 32.048 31.700 0.001 0.000 0.794 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543