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 2nz4_1_B DATA FIRST_RESID 5 DATA SEQUENCE ETRPNHTIYI NNLNEKIKKD ELKKSLHAIF SRFGQILDIL VSRSLKMRGQ DATA SEQUENCE AFVIFKEVSS ATNALRSMQG FPFYDKPMRI QYAKTDSDII AKMK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.658 176.600 0.096 0.000 1.382 5 E CA 0.000 56.427 56.400 0.045 0.000 0.976 5 E CB 0.000 29.716 29.700 0.027 0.000 0.812 6 T N -1.023 113.580 114.554 0.081 0.000 3.113 6 T HA 0.443 4.794 4.350 0.002 0.000 0.256 6 T C 1.423 176.171 174.700 0.080 0.000 1.131 6 T CA 1.090 63.267 62.100 0.128 0.000 1.074 6 T CB -0.617 68.298 68.868 0.080 0.000 0.944 6 T HN 0.928 nan 8.240 nan 0.000 0.516 7 R N 2.130 122.620 120.500 -0.017 0.000 2.389 7 R HA 0.542 4.883 4.340 0.002 0.000 0.295 7 R C -2.776 173.297 176.300 -0.379 0.000 1.075 7 R CA -1.963 54.054 56.100 -0.139 0.000 1.005 7 R CB -1.269 28.976 30.300 -0.091 0.000 0.987 7 R HN 0.331 nan 8.270 nan 0.000 0.452 8 P HA 0.035 nan 4.420 nan 0.000 0.263 8 P C -0.802 176.117 177.300 -0.634 0.000 1.175 8 P CA 0.066 62.493 63.100 -1.122 0.000 0.761 8 P CB 0.487 31.807 31.700 -0.633 0.000 0.794 9 N N 1.125 119.498 118.700 -0.544 0.000 2.331 9 N HA 0.112 4.852 4.740 0.002 0.000 0.280 9 N C 0.532 176.043 175.510 0.001 0.000 1.155 9 N CA -0.436 52.532 53.050 -0.137 0.000 0.822 9 N CB 0.864 39.372 38.487 0.035 0.000 1.619 9 N HN 0.315 nan 8.380 nan 0.000 0.476 10 H N 0.103 119.223 119.070 0.084 0.000 2.457 10 H HA 0.019 4.575 4.556 0.002 0.000 0.297 10 H C 0.120 175.592 175.328 0.240 0.000 1.092 10 H CA 1.440 57.577 56.048 0.148 0.000 1.309 10 H CB 0.330 30.160 29.762 0.114 0.000 1.382 10 H HN 0.294 nan 8.280 nan 0.000 0.535 11 T N 1.971 116.722 114.554 0.328 0.000 2.794 11 T HA 0.444 4.795 4.350 0.002 0.000 0.280 11 T C 0.190 175.065 174.700 0.293 0.000 0.987 11 T CA -0.751 61.528 62.100 0.299 0.000 0.993 11 T CB 1.234 70.268 68.868 0.278 0.000 0.939 11 T HN 0.183 nan 8.240 nan 0.000 0.449 12 I N 0.583 121.285 120.570 0.220 0.000 2.460 12 I HA 0.581 4.752 4.170 0.002 0.000 0.298 12 I C -0.902 175.226 176.117 0.020 0.000 0.989 12 I CA -1.307 60.053 61.300 0.099 0.000 1.173 12 I CB 1.052 39.034 38.000 -0.031 0.000 1.338 12 I HN 0.531 nan 8.210 nan 0.000 0.456 13 Y N 7.061 127.263 120.300 -0.163 0.000 2.434 13 Y HA 0.608 5.159 4.550 0.002 0.000 0.341 13 Y C -0.616 175.104 175.900 -0.300 0.000 0.965 13 Y CA -0.796 57.083 58.100 -0.369 0.000 1.205 13 Y CB 0.581 38.848 38.460 -0.322 0.000 1.121 13 Y HN 0.506 nan 8.280 nan 0.000 0.507 14 I N 7.836 128.008 120.570 -0.663 0.000 2.365 14 I HA 0.251 4.422 4.170 0.002 0.000 0.291 14 I C -0.299 175.390 176.117 -0.714 0.000 1.004 14 I CA -0.424 60.564 61.300 -0.520 0.000 1.311 14 I CB 0.800 38.612 38.000 -0.313 0.000 1.401 14 I HN 0.705 nan 8.210 nan 0.000 0.491 15 N N 4.722 123.122 118.700 -0.500 0.000 3.102 15 N HA 0.270 5.011 4.740 0.002 0.000 0.299 15 N C -0.145 175.291 175.510 -0.123 0.000 1.482 15 N CA -0.859 51.978 53.050 -0.355 0.000 0.785 15 N CB 0.624 38.883 38.487 -0.380 0.000 1.680 15 N HN 0.528 nan 8.380 nan 0.000 0.594 16 N N -1.512 117.154 118.700 -0.057 0.000 2.747 16 N HA -0.155 4.586 4.740 0.002 0.000 0.249 16 N C -1.383 174.151 175.510 0.040 0.000 1.107 16 N CA 0.556 53.606 53.050 0.002 0.000 0.707 16 N CB -1.580 36.916 38.487 0.015 0.000 1.054 16 N HN 0.555 nan 8.380 nan 0.000 0.555 17 L N 0.000 121.245 121.223 0.036 0.000 2.418 17 L HA 0.287 4.628 4.340 0.002 0.000 0.265 17 L C 1.182 178.086 176.870 0.058 0.000 1.143 17 L CA -0.784 54.119 54.840 0.106 0.000 0.809 17 L CB 0.464 42.595 42.059 0.121 0.000 1.124 17 L HN 0.224 nan 8.230 nan 0.000 0.456 18 N N 1.604 120.340 118.700 0.060 0.000 2.440 18 N HA -0.061 4.680 4.740 0.002 0.000 0.265 18 N C 0.438 175.900 175.510 -0.080 0.000 1.239 18 N CA 0.449 53.486 53.050 -0.022 0.000 0.909 18 N CB 0.770 39.225 38.487 -0.054 0.000 1.066 18 N HN 0.576 nan 8.380 nan 0.000 0.474 19 E N 2.488 122.654 120.200 -0.057 0.000 2.478 19 E HA 0.009 4.360 4.350 0.002 0.000 0.194 19 E C 0.799 177.352 176.600 -0.078 0.000 1.045 19 E CA 0.334 56.701 56.400 -0.054 0.000 0.868 19 E CB 0.412 30.097 29.700 -0.025 0.000 0.885 19 E HN 0.563 nan 8.360 nan 0.000 0.505 20 K N 0.469 120.807 120.400 -0.104 0.000 2.432 20 K HA 0.029 4.349 4.320 0.002 0.000 0.196 20 K C 0.574 177.080 176.600 -0.158 0.000 1.038 20 K CA 0.380 56.602 56.287 -0.108 0.000 0.986 20 K CB 0.408 32.853 32.500 -0.091 0.000 0.782 20 K HN 0.081 nan 8.250 nan 0.000 0.485 21 I N 2.557 122.975 120.570 -0.253 0.000 2.474 21 I HA 0.050 4.221 4.170 0.002 0.000 0.287 21 I C 0.598 176.604 176.117 -0.185 0.000 1.048 21 I CA -0.207 60.890 61.300 -0.338 0.000 1.383 21 I CB 0.733 38.301 38.000 -0.720 0.000 1.412 21 I HN -0.047 nan 8.210 nan 0.000 0.531 22 K N 4.632 124.954 120.400 -0.129 0.000 2.168 22 K HA 0.123 4.444 4.320 0.002 0.000 0.258 22 K C 1.032 177.611 176.600 -0.036 0.000 1.010 22 K CA -0.566 55.683 56.287 -0.062 0.000 0.929 22 K CB 1.300 33.777 32.500 -0.039 0.000 0.998 22 K HN 0.410 nan 8.250 nan 0.000 0.479 23 K N 1.280 121.674 120.400 -0.010 0.000 2.032 23 K HA -0.234 4.087 4.320 0.002 0.000 0.209 23 K C 1.338 177.957 176.600 0.030 0.000 1.048 23 K CA 2.135 58.430 56.287 0.013 0.000 0.927 23 K CB -0.026 32.483 32.500 0.015 0.000 0.712 23 K HN 0.539 nan 8.250 nan 0.000 0.441 24 D N 0.111 120.526 120.400 0.025 0.000 2.162 24 D HA -0.119 4.522 4.640 0.002 0.000 0.203 24 D C 1.819 178.152 176.300 0.055 0.000 0.967 24 D CA 0.883 54.904 54.000 0.034 0.000 0.840 24 D CB 0.207 41.020 40.800 0.022 0.000 0.972 24 D HN 0.238 nan 8.370 nan 0.000 0.482 25 E N -0.479 119.751 120.200 0.050 0.000 2.047 25 E HA -0.161 4.190 4.350 0.002 0.000 0.191 25 E C 2.066 178.752 176.600 0.143 0.000 0.987 25 E CA 0.471 56.919 56.400 0.081 0.000 0.799 25 E CB -0.099 29.627 29.700 0.044 0.000 0.752 25 E HN 0.204 nan 8.360 nan 0.000 0.449 26 L N 1.667 122.952 121.223 0.103 0.000 2.042 26 L HA -0.204 4.137 4.340 0.002 0.000 0.210 26 L C 2.036 179.063 176.870 0.262 0.000 1.076 26 L CA 1.897 56.850 54.840 0.188 0.000 0.749 26 L CB -0.280 41.834 42.059 0.091 0.000 0.893 26 L HN -0.027 nan 8.230 nan 0.000 0.432 27 K N -0.738 119.765 120.400 0.171 0.000 2.057 27 K HA -0.171 4.150 4.320 0.002 0.000 0.206 27 K C 2.121 178.838 176.600 0.195 0.000 1.050 27 K CA 1.617 58.000 56.287 0.160 0.000 0.935 27 K CB -0.122 32.434 32.500 0.093 0.000 0.715 27 K HN 0.256 nan 8.250 nan 0.000 0.439 28 K N 0.252 120.755 120.400 0.171 0.000 2.026 28 K HA -0.071 4.250 4.320 0.002 0.000 0.208 28 K C 2.254 179.008 176.600 0.257 0.000 1.048 28 K CA 1.615 58.006 56.287 0.174 0.000 0.929 28 K CB -0.039 32.533 32.500 0.121 0.000 0.713 28 K HN -0.024 nan 8.250 nan 0.000 0.439 29 S N 1.165 117.057 115.700 0.320 0.000 2.383 29 S HA -0.053 4.418 4.470 0.002 0.000 0.227 29 S C 1.876 176.766 174.600 0.484 0.000 1.026 29 S CA 0.915 59.364 58.200 0.414 0.000 0.981 29 S CB -0.172 63.330 63.200 0.502 0.000 0.818 29 S HN 0.168 nan 8.310 nan 0.000 0.472 30 L N 0.650 122.159 121.223 0.476 0.000 2.017 30 L HA -0.147 4.193 4.340 0.002 0.000 0.208 30 L C 2.629 179.693 176.870 0.323 0.000 1.073 30 L CA 1.459 56.506 54.840 0.345 0.000 0.745 30 L CB -0.643 41.581 42.059 0.275 0.000 0.894 30 L HN 0.439 nan 8.230 nan 0.000 0.432 31 H N 0.255 119.436 119.070 0.185 0.000 2.353 31 H HA -0.173 4.384 4.556 0.001 0.000 0.300 31 H C 2.139 177.543 175.328 0.127 0.000 1.090 31 H CA 1.557 57.687 56.048 0.137 0.000 1.327 31 H CB 0.292 30.105 29.762 0.085 0.000 1.383 31 H HN 0.344 nan 8.280 nan 0.000 0.508 32 A N 1.026 123.983 122.820 0.228 0.000 1.903 32 A HA -0.185 4.136 4.320 0.002 0.000 0.219 32 A C 2.613 180.202 177.584 0.007 0.000 1.191 32 A CA 2.078 54.192 52.037 0.129 0.000 0.638 32 A CB -0.767 18.322 19.000 0.147 0.000 0.823 32 A HN 0.484 nan 8.150 nan 0.000 0.451 33 I N -3.465 117.082 120.570 -0.037 0.000 3.035 33 I HA 0.035 4.206 4.170 0.002 0.000 0.271 33 I C 1.600 177.534 176.117 -0.305 0.000 1.190 33 I CA 0.578 61.723 61.300 -0.259 0.000 1.472 33 I CB -0.014 37.679 38.000 -0.511 0.000 1.116 33 I HN 0.212 nan 8.210 nan 0.000 0.443 34 F N 0.626 120.558 119.950 -0.031 0.000 2.731 34 F HA 0.021 4.549 4.527 0.001 0.000 0.298 34 F C 2.671 178.581 175.800 0.184 0.000 1.106 34 F CA 0.498 58.605 58.000 0.178 0.000 1.329 34 F CB -0.037 39.025 39.000 0.103 0.000 1.100 34 F HN 0.005 nan 8.300 nan 0.000 0.592 35 S N 0.941 116.646 115.700 0.008 0.000 2.428 35 S HA -0.202 4.269 4.470 0.002 0.000 0.230 35 S C 2.044 176.644 174.600 0.001 0.000 1.014 35 S CA 0.856 58.986 58.200 -0.117 0.000 0.957 35 S CB -0.501 62.443 63.200 -0.426 0.000 0.784 35 S HN 0.489 nan 8.310 nan 0.000 0.499 36 R N 0.374 120.802 120.500 -0.120 0.000 2.193 36 R HA 0.094 4.435 4.340 0.002 0.000 0.229 36 R C 1.249 177.389 176.300 -0.267 0.000 1.110 36 R CA 1.392 57.343 56.100 -0.248 0.000 0.988 36 R CB -1.252 28.803 30.300 -0.407 0.000 0.871 36 R HN 0.472 nan 8.270 nan 0.000 0.458 37 F N 0.465 120.453 119.950 0.062 0.000 2.661 37 F HA 0.328 4.856 4.527 0.002 0.000 0.298 37 F C 1.439 177.271 175.800 0.052 0.000 1.137 37 F CA 0.931 58.944 58.000 0.023 0.000 1.454 37 F CB 0.150 39.126 39.000 -0.040 0.000 1.103 37 F HN 0.403 nan 8.300 nan 0.000 0.577 38 G N -0.649 108.333 108.800 0.303 0.000 2.350 38 G HA2 0.021 3.982 3.960 0.002 0.000 0.282 38 G HA3 0.021 3.982 3.960 0.002 0.000 0.282 38 G C -1.585 173.491 174.900 0.295 0.000 1.314 38 G CA -1.094 44.162 45.100 0.261 0.000 0.915 38 G HN -0.057 nan 8.290 nan 0.000 0.499 39 Q N -0.025 119.926 119.800 0.251 0.000 2.296 39 Q HA 0.493 4.834 4.340 0.002 0.000 0.262 39 Q C -0.274 175.836 176.000 0.184 0.000 0.981 39 Q CA -0.134 55.782 55.803 0.189 0.000 0.905 39 Q CB 0.370 29.195 28.738 0.144 0.000 1.186 39 Q HN 0.392 nan 8.270 nan 0.000 0.399 40 I N 5.834 126.451 120.570 0.078 0.000 2.315 40 I HA 0.013 4.184 4.170 0.002 0.000 0.291 40 I C 0.896 177.024 176.117 0.018 0.000 1.006 40 I CA -0.264 60.991 61.300 -0.074 0.000 1.265 40 I CB 1.108 39.034 38.000 -0.123 0.000 1.387 40 I HN 0.738 nan 8.210 nan 0.000 0.475 41 L N 4.175 125.391 121.223 -0.012 0.000 2.095 41 L HA 0.084 4.425 4.340 0.002 0.000 0.204 41 L C 0.487 177.356 176.870 -0.002 0.000 1.080 41 L CA 1.231 56.076 54.840 0.008 0.000 0.759 41 L CB -0.060 42.003 42.059 0.007 0.000 0.914 41 L HN 0.659 nan 8.230 nan 0.000 0.439 42 D N -1.751 118.636 120.400 -0.022 0.000 2.663 42 D HA 0.353 4.994 4.640 0.002 0.000 0.233 42 D C -1.412 174.876 176.300 -0.020 0.000 1.240 42 D CA -0.458 53.536 54.000 -0.011 0.000 0.774 42 D CB 2.002 42.797 40.800 -0.008 0.000 1.443 42 D HN -0.166 nan 8.370 nan 0.000 0.441 43 I N 2.534 123.108 120.570 0.008 0.000 2.382 43 I HA 0.326 4.497 4.170 0.002 0.000 0.286 43 I C -0.276 175.874 176.117 0.055 0.000 1.002 43 I CA -0.610 60.703 61.300 0.021 0.000 1.135 43 I CB 1.412 39.436 38.000 0.040 0.000 1.288 43 I HN 0.153 nan 8.210 nan 0.000 0.448 44 L N 7.196 128.478 121.223 0.098 0.000 2.289 44 L HA 0.631 4.972 4.340 0.002 0.000 0.285 44 L C -0.607 176.367 176.870 0.173 0.000 1.049 44 L CA -0.676 54.228 54.840 0.107 0.000 0.804 44 L CB 1.682 43.773 42.059 0.054 0.000 1.195 44 L HN 0.295 nan 8.230 nan 0.000 0.428 45 V N 2.239 122.224 119.914 0.119 0.000 2.668 45 V HA 0.448 4.569 4.120 0.002 0.000 0.304 45 V C -0.652 175.494 176.094 0.087 0.000 1.071 45 V CA -0.348 62.023 62.300 0.118 0.000 0.894 45 V CB 2.339 34.215 31.823 0.088 0.000 1.008 45 V HN 0.778 nan 8.190 nan 0.000 0.425 46 S N 4.006 119.765 115.700 0.097 0.000 2.548 46 S HA 0.614 5.085 4.470 0.002 0.000 0.286 46 S C 0.181 174.816 174.600 0.058 0.000 1.098 46 S CA -0.712 57.529 58.200 0.069 0.000 0.930 46 S CB 1.824 65.069 63.200 0.074 0.000 1.070 46 S HN 0.709 nan 8.310 nan 0.000 0.480 47 R N 1.477 121.999 120.500 0.037 0.000 2.468 47 R HA 0.194 4.535 4.340 0.002 0.000 0.280 47 R C 0.588 176.903 176.300 0.025 0.000 0.963 47 R CA -0.072 56.043 56.100 0.025 0.000 1.083 47 R CB 0.373 30.679 30.300 0.010 0.000 1.200 47 R HN 0.732 nan 8.270 nan 0.000 0.541 48 S N 0.307 116.027 115.700 0.033 0.000 2.580 48 S HA -0.045 4.426 4.470 0.002 0.000 0.266 48 S C 1.340 175.961 174.600 0.034 0.000 1.354 48 S CA -0.631 57.587 58.200 0.030 0.000 1.008 48 S CB 0.844 64.064 63.200 0.033 0.000 0.898 48 S HN 0.134 nan 8.310 nan 0.000 0.555 49 L N 1.220 122.460 121.223 0.028 0.000 1.997 49 L HA -0.156 4.185 4.340 0.002 0.000 0.216 49 L C 2.383 179.277 176.870 0.040 0.000 1.074 49 L CA 1.969 56.826 54.840 0.029 0.000 0.763 49 L CB -0.953 41.120 42.059 0.023 0.000 0.890 49 L HN 0.734 nan 8.230 nan 0.000 0.434 50 K N -1.379 119.050 120.400 0.047 0.000 2.097 50 K HA -0.068 4.253 4.320 0.002 0.000 0.205 50 K C 1.764 178.418 176.600 0.089 0.000 1.050 50 K CA 1.296 57.620 56.287 0.062 0.000 0.938 50 K CB -0.241 32.295 32.500 0.060 0.000 0.718 50 K HN 0.364 nan 8.250 nan 0.000 0.442 51 M N 0.857 120.513 119.600 0.093 0.000 2.382 51 M HA 0.050 4.531 4.480 0.002 0.000 0.247 51 M C 0.591 176.954 176.300 0.104 0.000 1.104 51 M CA 0.100 55.480 55.300 0.134 0.000 1.030 51 M CB -0.232 32.457 32.600 0.148 0.000 1.424 51 M HN 0.071 nan 8.290 nan 0.000 0.486 52 R N 0.254 120.793 120.500 0.066 0.000 2.784 52 R HA 0.350 4.691 4.340 0.002 0.000 0.266 52 R C 0.953 177.271 176.300 0.030 0.000 1.044 52 R CA 0.947 57.072 56.100 0.041 0.000 1.151 52 R CB -0.212 30.102 30.300 0.024 0.000 1.037 52 R HN 0.322 nan 8.270 nan 0.000 0.478 53 G N 0.329 109.136 108.800 0.010 0.000 2.162 53 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 53 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 53 G C -0.316 174.554 174.900 -0.051 0.000 0.976 53 G CA 0.633 45.730 45.100 -0.006 0.000 0.655 53 G HN 0.682 nan 8.290 nan 0.000 0.533 54 Q N -0.907 118.854 119.800 -0.064 0.000 2.451 54 Q HA 0.820 5.161 4.340 0.002 0.000 0.281 54 Q C -0.366 175.536 176.000 -0.164 0.000 1.099 54 Q CA -0.300 55.373 55.803 -0.216 0.000 0.806 54 Q CB 2.461 31.106 28.738 -0.155 0.000 1.419 54 Q HN 1.153 nan 8.270 nan 0.000 0.427 55 A N 0.966 123.576 122.820 -0.349 0.000 2.574 55 A HA 0.772 5.093 4.320 0.002 0.000 0.297 55 A C -1.943 175.438 177.584 -0.339 0.000 1.062 55 A CA -0.563 51.377 52.037 -0.162 0.000 0.686 55 A CB 1.017 19.970 19.000 -0.079 0.000 1.285 55 A HN 0.525 nan 8.150 nan 0.000 0.403 56 F N 1.211 121.145 119.950 -0.026 0.000 2.427 56 F HA 0.534 5.062 4.527 0.001 0.000 0.348 56 F C 0.014 175.766 175.800 -0.081 0.000 1.125 56 F CA -0.677 57.321 58.000 -0.003 0.000 0.989 56 F CB 2.237 41.273 39.000 0.060 0.000 1.165 56 F HN 0.274 nan 8.300 nan 0.000 0.442 57 V N 5.314 125.211 119.914 -0.029 0.000 2.347 57 V HA 0.385 4.506 4.120 0.002 0.000 0.280 57 V C 0.072 176.076 176.094 -0.151 0.000 1.021 57 V CA -0.683 61.492 62.300 -0.208 0.000 0.847 57 V CB 1.336 32.856 31.823 -0.505 0.000 0.990 57 V HN 0.531 nan 8.190 nan 0.000 0.444 58 I N 5.693 126.177 120.570 -0.143 0.000 2.306 58 I HA 0.394 4.564 4.170 0.002 0.000 0.288 58 I C -0.408 175.654 176.117 -0.091 0.000 1.036 58 I CA -0.037 61.252 61.300 -0.018 0.000 1.221 58 I CB 0.416 38.430 38.000 0.023 0.000 1.385 58 I HN 0.389 nan 8.210 nan 0.000 0.472 59 F N 4.949 124.962 119.950 0.105 0.000 2.371 59 F HA 0.255 4.783 4.527 0.001 0.000 0.329 59 F C 1.670 177.563 175.800 0.153 0.000 1.107 59 F CA -0.350 57.720 58.000 0.118 0.000 1.137 59 F CB 0.913 39.982 39.000 0.114 0.000 1.214 59 F HN 0.426 nan 8.300 nan 0.000 0.536 60 K N 0.262 120.848 120.400 0.310 0.000 2.147 60 K HA -0.090 4.231 4.320 0.002 0.000 0.205 60 K C -0.139 176.657 176.600 0.326 0.000 1.049 60 K CA 1.300 57.716 56.287 0.215 0.000 0.936 60 K CB 0.213 32.803 32.500 0.150 0.000 0.722 60 K HN 0.504 nan 8.250 nan 0.000 0.446 61 E N 0.064 120.475 120.200 0.350 0.000 2.266 61 E HA 0.075 4.426 4.350 0.002 0.000 0.268 61 E C 0.828 177.488 176.600 0.100 0.000 0.879 61 E CA -0.308 56.245 56.400 0.255 0.000 0.762 61 E CB 2.190 31.970 29.700 0.133 0.000 1.199 61 E HN -0.201 nan 8.360 nan 0.000 0.422 62 V N 1.757 121.575 119.914 -0.159 0.000 2.343 62 V HA -0.277 3.844 4.120 0.002 0.000 0.247 62 V C 2.349 178.351 176.094 -0.153 0.000 1.051 62 V CA 2.461 64.592 62.300 -0.281 0.000 1.036 62 V CB -0.796 30.773 31.823 -0.424 0.000 0.654 62 V HN 0.771 nan 8.190 nan 0.000 0.451 63 S N 0.209 115.845 115.700 -0.107 0.000 2.392 63 S HA -0.281 4.190 4.470 0.002 0.000 0.232 63 S C 2.034 176.556 174.600 -0.131 0.000 1.041 63 S CA 2.056 60.205 58.200 -0.084 0.000 1.026 63 S CB -0.761 62.413 63.200 -0.042 0.000 0.845 63 S HN 0.535 nan 8.310 nan 0.000 0.465 64 S N 2.525 118.123 115.700 -0.169 0.000 2.348 64 S HA 0.095 4.566 4.470 0.002 0.000 0.221 64 S C 2.448 176.567 174.600 -0.802 0.000 1.033 64 S CA 1.057 59.046 58.200 -0.351 0.000 1.010 64 S CB -1.052 62.002 63.200 -0.243 0.000 0.891 64 S HN 0.828 nan 8.310 nan 0.000 0.442 65 A N 1.250 123.623 122.820 -0.745 0.000 1.892 65 A HA -0.172 4.149 4.320 0.002 0.000 0.218 65 A C 2.332 179.735 177.584 -0.302 0.000 1.188 65 A CA 2.280 53.973 52.037 -0.574 0.000 0.631 65 A CB -1.428 17.569 19.000 -0.005 0.000 0.822 65 A HN 0.483 nan 8.150 nan 0.000 0.447 66 T N 0.419 114.902 114.554 -0.119 0.000 2.821 66 T HA -0.105 4.246 4.350 0.002 0.000 0.267 66 T C 1.813 176.417 174.700 -0.160 0.000 1.046 66 T CA 1.376 63.478 62.100 0.004 0.000 1.139 66 T CB -0.371 68.540 68.868 0.072 0.000 0.871 66 T HN 0.533 nan 8.240 nan 0.000 0.454 67 N N 1.537 120.100 118.700 -0.229 0.000 2.142 67 N HA 0.029 4.770 4.740 0.002 0.000 0.186 67 N C 2.174 177.348 175.510 -0.560 0.000 1.023 67 N CA 1.183 54.103 53.050 -0.216 0.000 0.852 67 N CB -0.537 37.940 38.487 -0.016 0.000 0.998 67 N HN 0.393 nan 8.380 nan 0.000 0.424 68 A N 1.740 123.931 122.820 -1.048 0.000 1.908 68 A HA -0.100 4.221 4.320 0.002 0.000 0.218 68 A C 2.322 179.558 177.584 -0.580 0.000 1.181 68 A CA 0.986 52.124 52.037 -1.498 0.000 0.627 68 A CB -0.800 17.661 19.000 -0.900 0.000 0.818 68 A HN 0.303 nan 8.150 nan 0.000 0.445 69 L N -0.867 120.116 121.223 -0.400 0.000 1.994 69 L HA -0.195 4.146 4.340 0.002 0.000 0.208 69 L C 2.707 179.447 176.870 -0.217 0.000 1.071 69 L CA 1.886 56.550 54.840 -0.293 0.000 0.745 69 L CB -0.284 41.505 42.059 -0.450 0.000 0.892 69 L HN 0.322 nan 8.230 nan 0.000 0.431 70 R N -0.712 119.667 120.500 -0.201 0.000 2.092 70 R HA -0.096 4.245 4.340 0.002 0.000 0.231 70 R C 2.312 178.566 176.300 -0.077 0.000 1.119 70 R CA 1.632 57.664 56.100 -0.113 0.000 0.970 70 R CB -0.310 29.944 30.300 -0.077 0.000 0.864 70 R HN 0.375 nan 8.270 nan 0.000 0.440 71 S N -0.053 115.589 115.700 -0.097 0.000 2.395 71 S HA 0.036 4.507 4.470 0.002 0.000 0.225 71 S C 1.499 176.088 174.600 -0.019 0.000 1.027 71 S CA 0.876 59.074 58.200 -0.004 0.000 0.965 71 S CB 0.189 63.489 63.200 0.166 0.000 0.812 71 S HN 0.177 nan 8.310 nan 0.000 0.482 72 M N 0.898 120.447 119.600 -0.085 0.000 2.371 72 M HA 0.299 4.780 4.480 0.002 0.000 0.246 72 M C 0.305 176.623 176.300 0.030 0.000 1.103 72 M CA 0.046 55.294 55.300 -0.087 0.000 1.010 72 M CB -0.975 31.490 32.600 -0.226 0.000 1.457 72 M HN 0.142 nan 8.290 nan 0.000 0.486 73 Q N 1.519 121.325 119.800 0.010 0.000 2.269 73 Q HA 0.283 4.624 4.340 0.002 0.000 0.300 73 Q C 1.180 177.219 176.000 0.066 0.000 1.070 73 Q CA 1.687 57.502 55.803 0.021 0.000 0.957 73 Q CB -0.009 28.721 28.738 -0.013 0.000 1.131 73 Q HN 0.700 nan 8.270 nan 0.000 0.377 74 G N 3.794 112.638 108.800 0.074 0.000 2.166 74 G HA2 -0.340 3.621 3.960 0.002 0.000 0.260 74 G HA3 -0.340 3.621 3.960 0.002 0.000 0.260 74 G C -0.090 174.877 174.900 0.113 0.000 0.986 74 G CA 0.200 45.346 45.100 0.076 0.000 0.683 74 G HN 0.679 nan 8.290 nan 0.000 0.527 75 F N 2.363 122.314 119.950 0.001 0.000 2.533 75 F HA 0.502 5.030 4.527 0.002 0.000 0.378 75 F C -1.529 174.303 175.800 0.053 0.000 1.070 75 F CA -2.022 55.978 58.000 0.000 0.000 1.172 75 F CB 0.788 39.755 39.000 -0.055 0.000 1.085 75 F HN -0.035 nan 8.300 nan 0.000 0.552 76 P HA 0.010 nan 4.420 nan 0.000 0.263 76 P C -1.328 175.809 177.300 -0.271 0.000 1.195 76 P CA 0.538 63.436 63.100 -0.337 0.000 0.762 76 P CB 0.170 31.662 31.700 -0.347 0.000 0.799 77 F N 4.870 124.730 119.950 -0.150 0.000 2.689 77 F HA 0.280 4.807 4.527 0.001 0.000 0.332 77 F C -0.727 175.119 175.800 0.077 0.000 1.209 77 F CA -0.766 57.215 58.000 -0.031 0.000 1.028 77 F CB 0.665 39.769 39.000 0.173 0.000 1.291 77 F HN 0.269 nan 8.300 nan 0.000 0.500 78 Y N 5.557 125.639 120.300 -0.363 0.000 3.225 78 Y HA -0.291 4.260 4.550 0.001 0.000 0.211 78 Y C 0.873 176.698 175.900 -0.125 0.000 1.223 78 Y CA 1.410 59.340 58.100 -0.283 0.000 1.284 78 Y CB -1.535 36.710 38.460 -0.358 0.000 1.367 78 Y HN 0.747 nan 8.280 nan 0.000 0.566 79 D N -2.771 117.630 120.400 0.002 0.000 2.876 79 D HA -0.194 4.447 4.640 0.002 0.000 0.196 79 D C -0.051 176.257 176.300 0.013 0.000 1.014 79 D CA 1.470 55.469 54.000 -0.002 0.000 1.012 79 D CB -0.771 40.034 40.800 0.009 0.000 1.080 79 D HN 0.588 nan 8.370 nan 0.000 0.438 80 K N 0.613 121.044 120.400 0.051 0.000 2.427 80 K HA 0.434 4.755 4.320 0.002 0.000 0.252 80 K C -2.834 173.814 176.600 0.080 0.000 0.931 80 K CA -1.673 54.650 56.287 0.059 0.000 0.793 80 K CB 3.036 35.580 32.500 0.072 0.000 1.211 80 K HN -0.173 nan 8.250 nan 0.000 0.426 81 P HA 0.029 nan 4.420 nan 0.000 0.271 81 P C -0.280 177.072 177.300 0.086 0.000 1.233 81 P CA -0.132 62.998 63.100 0.051 0.000 0.764 81 P CB 0.390 32.103 31.700 0.023 0.000 0.825 82 M N 2.595 122.274 119.600 0.132 0.000 2.233 82 M HA 0.393 4.874 4.480 0.002 0.000 0.350 82 M C 0.143 176.476 176.300 0.056 0.000 1.176 82 M CA -0.221 55.145 55.300 0.110 0.000 1.150 82 M CB 1.212 33.901 32.600 0.147 0.000 1.530 82 M HN 0.183 nan 8.290 nan 0.000 0.459 83 R N 3.729 124.234 120.500 0.008 0.000 2.346 83 R HA 0.700 5.041 4.340 0.002 0.000 0.311 83 R C -1.611 174.654 176.300 -0.059 0.000 0.983 83 R CA -0.449 55.642 56.100 -0.015 0.000 0.880 83 R CB 0.949 31.242 30.300 -0.011 0.000 1.100 83 R HN 0.943 nan 8.270 nan 0.000 0.453 84 I N 4.132 124.667 120.570 -0.057 0.000 2.465 84 I HA 0.321 4.492 4.170 0.002 0.000 0.291 84 I C -0.386 175.664 176.117 -0.112 0.000 1.014 84 I CA -0.862 60.377 61.300 -0.102 0.000 1.093 84 I CB 2.108 40.051 38.000 -0.095 0.000 1.267 84 I HN 0.600 nan 8.210 nan 0.000 0.431 85 Q N 3.659 123.411 119.800 -0.079 0.000 2.496 85 Q HA 0.516 4.857 4.340 0.002 0.000 0.286 85 Q C -1.523 174.419 176.000 -0.095 0.000 1.103 85 Q CA -0.978 54.781 55.803 -0.075 0.000 0.813 85 Q CB 2.431 31.220 28.738 0.085 0.000 1.444 85 Q HN 0.346 nan 8.270 nan 0.000 0.443 86 Y N 0.562 120.886 120.300 0.040 0.000 2.379 86 Y HA 0.323 4.874 4.550 0.001 0.000 0.337 86 Y C 0.537 176.478 175.900 0.069 0.000 1.238 86 Y CA -0.355 57.771 58.100 0.043 0.000 1.405 86 Y CB 0.493 38.961 38.460 0.014 0.000 1.310 86 Y HN 0.632 nan 8.280 nan 0.000 0.569 87 A N 3.114 126.104 122.820 0.282 0.000 2.462 87 A HA 0.141 4.462 4.320 0.002 0.000 0.243 87 A C 1.203 178.869 177.584 0.137 0.000 1.076 87 A CA -0.489 51.678 52.037 0.217 0.000 0.773 87 A CB 0.305 19.480 19.000 0.291 0.000 1.010 87 A HN 0.932 nan 8.150 nan 0.000 0.493 88 K N 0.048 120.487 120.400 0.065 0.000 2.148 88 K HA -0.057 4.264 4.320 0.002 0.000 0.204 88 K C 0.759 177.382 176.600 0.039 0.000 1.050 88 K CA 1.721 58.027 56.287 0.032 0.000 0.942 88 K CB -0.224 32.270 32.500 -0.011 0.000 0.724 88 K HN 0.944 nan 8.250 nan 0.000 0.446 89 T N -1.723 112.865 114.554 0.056 0.000 2.841 89 T HA 0.240 4.591 4.350 0.002 0.000 0.296 89 T C -1.012 173.726 174.700 0.064 0.000 1.166 89 T CA -1.164 60.962 62.100 0.043 0.000 1.007 89 T CB 2.006 70.885 68.868 0.018 0.000 1.253 89 T HN -0.228 nan 8.240 nan 0.000 0.511 90 D N 1.808 122.239 120.400 0.052 0.000 2.414 90 D HA 0.380 5.021 4.640 0.002 0.000 0.242 90 D C 0.313 176.630 176.300 0.028 0.000 1.129 90 D CA 0.199 54.236 54.000 0.062 0.000 0.885 90 D CB 0.889 41.719 40.800 0.051 0.000 1.198 90 D HN 0.563 nan 8.370 nan 0.000 0.437 91 S N 1.252 116.971 115.700 0.031 0.000 2.585 91 S HA 0.008 4.479 4.470 0.002 0.000 0.273 91 S C 0.892 175.474 174.600 -0.030 0.000 1.339 91 S CA -0.740 57.449 58.200 -0.019 0.000 1.028 91 S CB 0.853 64.049 63.200 -0.007 0.000 0.906 91 S HN 0.339 nan 8.310 nan 0.000 0.528 92 D N 1.760 122.130 120.400 -0.050 0.000 2.133 92 D HA -0.165 4.476 4.640 0.002 0.000 0.192 92 D C 1.755 178.032 176.300 -0.039 0.000 1.001 92 D CA 1.404 55.379 54.000 -0.043 0.000 0.844 92 D CB -0.352 40.419 40.800 -0.048 0.000 0.944 92 D HN 0.708 nan 8.370 nan 0.000 0.447 93 I N -2.500 118.046 120.570 -0.040 0.000 3.001 93 I HA -0.085 4.086 4.170 0.002 0.000 0.268 93 I C 1.507 177.589 176.117 -0.059 0.000 1.267 93 I CA 0.558 61.833 61.300 -0.042 0.000 1.472 93 I CB -0.025 37.954 38.000 -0.036 0.000 1.089 93 I HN -0.117 nan 8.210 nan 0.000 0.468 94 I N 2.237 122.766 120.570 -0.068 0.000 2.429 94 I HA -0.004 4.167 4.170 0.002 0.000 0.247 94 I C 3.054 179.123 176.117 -0.080 0.000 1.099 94 I CA 1.362 62.590 61.300 -0.120 0.000 1.422 94 I CB -1.335 36.586 38.000 -0.132 0.000 1.112 94 I HN 0.258 nan 8.210 nan 0.000 0.430 95 A N 1.375 124.171 122.820 -0.040 0.000 1.948 95 A HA -0.290 4.031 4.320 0.002 0.000 0.220 95 A C 2.530 180.098 177.584 -0.027 0.000 1.177 95 A CA 2.930 54.953 52.037 -0.024 0.000 0.636 95 A CB -0.935 18.055 19.000 -0.016 0.000 0.815 95 A HN 0.445 nan 8.150 nan 0.000 0.449 96 K N -0.994 119.387 120.400 -0.032 0.000 2.228 96 K HA 0.212 4.533 4.320 0.002 0.000 0.202 96 K C 1.898 178.480 176.600 -0.030 0.000 1.051 96 K CA 1.357 57.627 56.287 -0.028 0.000 0.960 96 K CB -0.739 31.745 32.500 -0.027 0.000 0.743 96 K HN 0.585 nan 8.250 nan 0.000 0.458 97 M N 0.096 119.670 119.600 -0.044 0.000 2.202 97 M HA -0.027 4.453 4.480 0.002 0.000 0.262 97 M C 1.215 177.497 176.300 -0.030 0.000 1.063 97 M CA 2.132 57.405 55.300 -0.044 0.000 1.097 97 M CB -0.068 32.488 32.600 -0.073 0.000 1.382 97 M HN 0.587 nan 8.290 nan 0.000 0.413 98 K N 0.000 120.385 120.400 -0.025 0.000 2.780 98 K HA 0.000 4.321 4.320 0.002 0.000 0.191 98 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 98 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543