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 1b2z_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS NWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.047 176.094 -0.078 0.000 1.182 3 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 3 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 4 I N 5.618 126.128 120.570 -0.099 0.000 2.306 4 I HA 0.475 4.644 4.170 -0.000 0.000 0.288 4 I C 0.470 176.559 176.117 -0.045 0.000 1.036 4 I CA 0.008 61.266 61.300 -0.069 0.000 1.221 4 I CB 1.092 39.033 38.000 -0.098 0.000 1.385 4 I HN 0.824 nan 8.210 nan 0.000 0.472 5 N N 3.290 121.972 118.700 -0.031 0.000 2.162 5 N HA -0.007 4.733 4.740 -0.000 0.000 0.232 5 N C -0.142 175.330 175.510 -0.063 0.000 1.361 5 N CA -0.356 52.684 53.050 -0.016 0.000 0.786 5 N CB 0.175 38.609 38.487 -0.089 0.000 1.290 5 N HN 0.484 nan 8.380 nan 0.000 0.505 6 T N -2.816 111.707 114.554 -0.052 0.000 2.927 6 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 6 T C 1.044 175.704 174.700 -0.067 0.000 0.998 6 T CA -0.546 61.499 62.100 -0.091 0.000 1.019 6 T CB 0.631 69.496 68.868 -0.005 0.000 1.061 6 T HN -0.139 nan 8.240 nan 0.000 0.518 7 F N 0.800 120.786 119.950 0.059 0.000 2.065 7 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 7 F C 2.415 178.249 175.800 0.057 0.000 1.112 7 F CA 1.700 59.737 58.000 0.062 0.000 1.212 7 F CB -0.572 38.458 39.000 0.051 0.000 0.975 7 F HN 0.599 nan 8.300 nan 0.000 0.476 8 D N -0.403 120.134 120.400 0.228 0.000 2.123 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 8 D C 2.511 178.878 176.300 0.111 0.000 0.976 8 D CA 1.403 55.489 54.000 0.143 0.000 0.831 8 D CB -0.901 39.961 40.800 0.102 0.000 0.974 8 D HN 0.346 nan 8.370 nan 0.000 0.469 9 G N 1.194 110.051 108.800 0.095 0.000 2.480 9 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 9 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 9 G C 1.878 176.846 174.900 0.113 0.000 1.200 9 G CA 1.061 46.214 45.100 0.088 0.000 0.782 9 G HN 0.227 nan 8.290 nan 0.000 0.554 10 V N 1.595 121.564 119.914 0.093 0.000 2.427 10 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 10 V C 3.315 179.465 176.094 0.093 0.000 1.051 10 V CA 1.909 64.256 62.300 0.078 0.000 1.048 10 V CB -0.926 30.918 31.823 0.036 0.000 0.666 10 V HN 0.503 nan 8.190 nan 0.000 0.456 11 A N 0.288 123.181 122.820 0.121 0.000 1.883 11 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 11 A C 2.006 179.629 177.584 0.065 0.000 1.186 11 A CA 2.151 54.258 52.037 0.116 0.000 0.624 11 A CB -0.689 18.392 19.000 0.135 0.000 0.822 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 D N -1.849 118.589 120.400 0.064 0.000 2.144 12 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 12 D C 1.662 177.950 176.300 -0.020 0.000 0.984 12 D CA 1.367 55.373 54.000 0.009 0.000 0.834 12 D CB -0.446 40.368 40.800 0.025 0.000 0.955 12 D HN 0.604 nan 8.370 nan 0.000 0.465 13 Y N 1.225 121.498 120.300 -0.045 0.000 2.181 13 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 13 Y C 2.222 178.023 175.900 -0.164 0.000 1.146 13 Y CA 1.175 59.270 58.100 -0.009 0.000 1.164 13 Y CB -0.272 38.206 38.460 0.029 0.000 0.982 13 Y HN -0.097 nan 8.280 nan 0.000 0.515 14 L N -0.294 120.907 121.223 -0.036 0.000 2.083 14 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 14 L C 2.428 178.917 176.870 -0.635 0.000 1.083 14 L CA 1.553 56.217 54.840 -0.293 0.000 0.752 14 L CB -0.534 41.426 42.059 -0.165 0.000 0.899 14 L HN 0.276 nan 8.230 nan 0.000 0.433 15 Q N -1.100 118.460 119.800 -0.400 0.000 2.172 15 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 15 Q C 2.056 177.611 176.000 -0.742 0.000 0.964 15 Q CA 1.685 57.240 55.803 -0.414 0.000 0.855 15 Q CB 0.015 28.679 28.738 -0.123 0.000 0.918 15 Q HN 0.504 nan 8.270 nan 0.000 0.444 16 T N -0.549 113.514 114.554 -0.818 0.000 2.901 16 T HA -0.030 4.320 4.350 -0.000 0.000 0.252 16 T C 0.944 174.789 174.700 -1.425 0.000 1.035 16 T CA 0.837 62.324 62.100 -1.023 0.000 1.142 16 T CB -0.077 68.179 68.868 -1.021 0.000 0.869 16 T HN 0.239 nan 8.240 nan 0.000 0.442 17 Y N 0.192 119.901 120.300 -0.985 0.000 2.449 17 Y HA 0.255 4.805 4.550 0.000 0.000 0.254 17 Y C 0.457 175.925 175.900 -0.720 0.000 1.140 17 Y CA -0.795 56.820 58.100 -0.807 0.000 1.272 17 Y CB -0.519 37.411 38.460 -0.883 0.000 1.114 17 Y HN 0.391 nan 8.280 nan 0.000 0.525 18 H N 0.161 118.832 119.070 -0.664 0.000 2.770 18 H HA -0.206 4.350 4.556 -0.000 0.000 0.309 18 H C -0.192 174.890 175.328 -0.409 0.000 1.206 18 H CA 0.792 56.205 56.048 -1.057 0.000 1.147 18 H CB -1.815 27.517 29.762 -0.717 0.000 1.422 18 H HN 0.462 nan 8.280 nan 0.000 0.420 19 K N -1.270 119.034 120.400 -0.160 0.000 2.658 19 K HA 0.575 4.895 4.320 -0.000 0.000 0.293 19 K C -1.214 175.451 176.600 0.108 0.000 1.026 19 K CA -1.187 55.151 56.287 0.086 0.000 0.871 19 K CB 1.613 34.203 32.500 0.150 0.000 1.524 19 K HN 0.020 nan 8.250 nan 0.000 0.400 20 L N 1.509 122.762 121.223 0.050 0.000 2.418 20 L HA 0.420 4.760 4.340 -0.000 0.000 0.265 20 L C -2.002 174.830 176.870 -0.063 0.000 1.143 20 L CA -2.031 52.761 54.840 -0.081 0.000 0.809 20 L CB 0.724 42.662 42.059 -0.201 0.000 1.124 20 L HN 0.565 nan 8.230 nan 0.000 0.456 21 P HA -0.009 nan 4.420 nan 0.000 0.271 21 P C -0.388 176.851 177.300 -0.102 0.000 1.233 21 P CA -0.196 62.562 63.100 -0.570 0.000 0.789 21 P CB 0.471 31.769 31.700 -0.670 0.000 0.951 22 D N 0.309 120.633 120.400 -0.126 0.000 2.378 22 D HA -0.106 4.534 4.640 -0.000 0.000 0.222 22 D C 1.221 177.479 176.300 -0.070 0.000 0.980 22 D CA 0.744 54.712 54.000 -0.053 0.000 0.907 22 D CB -0.392 40.375 40.800 -0.055 0.000 0.899 22 D HN 0.499 nan 8.370 nan 0.000 0.527 23 N N 0.079 118.696 118.700 -0.138 0.000 2.521 23 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 23 N C -0.051 175.254 175.510 -0.341 0.000 1.146 23 N CA 0.077 52.983 53.050 -0.240 0.000 0.893 23 N CB -0.283 38.009 38.487 -0.325 0.000 0.975 23 N HN 0.157 nan 8.380 nan 0.000 0.451 24 Y N 1.558 121.807 120.300 -0.086 0.000 2.320 24 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 24 Y C 0.766 176.636 175.900 -0.051 0.000 1.055 24 Y CA -0.964 57.095 58.100 -0.067 0.000 1.143 24 Y CB 1.119 39.552 38.460 -0.045 0.000 1.193 24 Y HN -0.021 nan 8.280 nan 0.000 0.477 25 I N -0.597 120.015 120.570 0.070 0.000 2.828 25 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 25 I C -0.142 175.990 176.117 0.027 0.000 1.101 25 I CA -1.154 60.166 61.300 0.033 0.000 1.031 25 I CB 2.239 40.222 38.000 -0.028 0.000 1.231 25 I HN 0.533 nan 8.210 nan 0.000 0.427 26 T N 0.351 114.931 114.554 0.044 0.000 2.766 26 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 26 T C 0.820 175.533 174.700 0.022 0.000 1.024 26 T CA -0.438 61.693 62.100 0.051 0.000 1.018 26 T CB 1.266 70.180 68.868 0.077 0.000 1.002 26 T HN 0.791 nan 8.240 nan 0.000 0.532 27 K N 0.592 121.030 120.400 0.063 0.000 2.063 27 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 27 K C 2.741 179.476 176.600 0.226 0.000 1.048 27 K CA 1.745 58.124 56.287 0.153 0.000 0.928 27 K CB -0.433 32.232 32.500 0.276 0.000 0.713 27 K HN 0.571 nan 8.250 nan 0.000 0.442 28 S N 1.158 116.953 115.700 0.158 0.000 2.383 28 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 28 S C 1.757 176.430 174.600 0.122 0.000 1.026 28 S CA 1.172 59.456 58.200 0.139 0.000 0.981 28 S CB -0.127 63.131 63.200 0.097 0.000 0.818 28 S HN 0.335 nan 8.310 nan 0.000 0.472 29 E N 1.365 121.620 120.200 0.091 0.000 2.077 29 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 29 E C 2.386 179.033 176.600 0.078 0.000 0.989 29 E CA 0.993 57.434 56.400 0.068 0.000 0.800 29 E CB -0.259 29.467 29.700 0.043 0.000 0.746 29 E HN 0.508 nan 8.360 nan 0.000 0.452 30 A N 1.232 124.098 122.820 0.077 0.000 1.858 30 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 30 A C 2.079 179.842 177.584 0.299 0.000 1.190 30 A CA 1.584 53.680 52.037 0.099 0.000 0.617 30 A CB -0.586 18.319 19.000 -0.159 0.000 0.827 30 A HN 0.167 nan 8.150 nan 0.000 0.443 31 Q N -0.728 119.300 119.800 0.379 0.000 2.112 31 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 31 Q C 2.308 178.400 176.000 0.154 0.000 0.987 31 Q CA 1.708 57.676 55.803 0.274 0.000 0.858 31 Q CB -0.423 28.440 28.738 0.209 0.000 0.905 31 Q HN 0.699 nan 8.270 nan 0.000 0.420 32 A N 0.267 123.161 122.820 0.123 0.000 2.067 32 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 32 A C 1.727 179.356 177.584 0.075 0.000 1.158 32 A CA 0.854 52.939 52.037 0.081 0.000 0.661 32 A CB -0.304 18.736 19.000 0.066 0.000 0.801 32 A HN 0.309 nan 8.150 nan 0.000 0.452 33 L N -1.462 119.818 121.223 0.095 0.000 2.591 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 33 L C 1.526 178.452 176.870 0.093 0.000 1.133 33 L CA 0.529 55.417 54.840 0.080 0.000 0.880 33 L CB -0.078 42.023 42.059 0.070 0.000 1.033 33 L HN 0.548 nan 8.230 nan 0.000 0.450 34 G N -0.997 107.867 108.800 0.106 0.000 2.144 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 34 G C -0.208 174.771 174.900 0.132 0.000 0.988 34 G CA -0.370 44.782 45.100 0.088 0.000 0.659 34 G HN 0.329 nan 8.290 nan 0.000 0.522 35 W N 1.701 122.998 121.300 -0.005 0.000 2.368 35 W HA 0.529 5.189 4.660 0.000 0.000 0.316 35 W C -0.194 176.320 176.519 -0.007 0.000 1.375 35 W CA -0.609 56.728 57.345 -0.013 0.000 1.261 35 W CB 0.823 30.275 29.460 -0.014 0.000 1.298 35 W HN 0.292 nan 8.180 nan 0.000 0.539 36 V N 9.558 129.183 119.914 -0.482 0.000 2.304 36 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 36 V C 1.141 176.768 176.094 -0.777 0.000 1.018 36 V CA -0.081 61.878 62.300 -0.568 0.000 0.814 36 V CB 0.219 31.896 31.823 -0.244 0.000 1.021 36 V HN 0.873 nan 8.190 nan 0.000 0.440 37 A N 3.706 125.838 122.820 -1.147 0.000 1.927 37 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 37 A C 2.181 179.706 177.584 -0.099 0.000 1.185 37 A CA 2.567 54.205 52.037 -0.666 0.000 0.639 37 A CB -0.348 18.341 19.000 -0.517 0.000 0.820 37 A HN 0.700 nan 8.150 nan 0.000 0.451 38 S N -0.835 114.822 115.700 -0.070 0.000 2.555 38 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 38 S C 1.479 176.198 174.600 0.198 0.000 0.978 38 S CA 1.189 59.478 58.200 0.148 0.000 0.934 38 S CB -0.053 63.172 63.200 0.042 0.000 0.766 38 S HN 0.643 nan 8.310 nan 0.000 0.533 39 K N 0.112 120.476 120.400 -0.061 0.000 2.355 39 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 39 K C 1.014 177.248 176.600 -0.609 0.000 1.039 39 K CA 0.329 56.515 56.287 -0.169 0.000 1.075 39 K CB 0.564 32.995 32.500 -0.116 0.000 0.870 39 K HN 0.278 nan 8.250 nan 0.000 0.540 40 G N 3.479 111.767 108.800 -0.853 0.000 2.273 40 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 40 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 40 G C 0.006 174.753 174.900 -0.256 0.000 1.047 40 G CA 0.643 45.175 45.100 -0.946 0.000 0.869 40 G HN 0.488 nan 8.290 nan 0.000 0.502 41 N N -0.402 118.295 118.700 -0.005 0.000 2.275 41 N HA 0.218 4.958 4.740 -0.000 0.000 0.236 41 N C 1.633 177.274 175.510 0.218 0.000 1.154 41 N CA 0.171 53.268 53.050 0.079 0.000 0.866 41 N CB 0.196 38.700 38.487 0.029 0.000 1.093 41 N HN 0.440 nan 8.380 nan 0.000 0.515 42 L N 1.087 122.497 121.223 0.311 0.000 2.013 42 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 42 L C 2.160 179.079 176.870 0.080 0.000 1.073 42 L CA 2.096 56.990 54.840 0.090 0.000 0.753 42 L CB -0.934 40.938 42.059 -0.311 0.000 0.890 42 L HN 0.284 nan 8.230 nan 0.000 0.432 43 A N -1.325 121.583 122.820 0.147 0.000 2.067 43 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 43 A C 2.010 179.615 177.584 0.036 0.000 1.158 43 A CA 1.572 53.656 52.037 0.079 0.000 0.661 43 A CB -0.802 18.218 19.000 0.033 0.000 0.801 43 A HN 0.611 nan 8.150 nan 0.000 0.452 44 D N -0.462 119.965 120.400 0.045 0.000 2.162 44 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 44 D C 1.852 178.172 176.300 0.034 0.000 0.967 44 D CA 1.719 55.736 54.000 0.029 0.000 0.840 44 D CB 0.072 40.888 40.800 0.027 0.000 0.972 44 D HN 0.334 nan 8.370 nan 0.000 0.482 45 V N -2.416 117.531 119.914 0.056 0.000 2.992 45 V HA 0.492 4.612 4.120 -0.000 0.000 0.250 45 V C 0.910 177.024 176.094 0.032 0.000 1.090 45 V CA 0.674 63.007 62.300 0.054 0.000 1.101 45 V CB -0.051 31.827 31.823 0.092 0.000 0.743 45 V HN 0.194 nan 8.190 nan 0.000 0.468 46 A N 1.423 124.254 122.820 0.018 0.000 3.216 46 A HA 0.736 5.056 4.320 -0.000 0.000 0.321 46 A C -2.910 174.663 177.584 -0.019 0.000 1.042 46 A CA -1.332 50.700 52.037 -0.010 0.000 0.838 46 A CB 0.067 19.047 19.000 -0.034 0.000 1.136 46 A HN 0.366 nan 8.150 nan 0.000 0.483 47 P HA 0.251 nan 4.420 nan 0.000 0.261 47 P C 1.214 178.489 177.300 -0.041 0.000 1.183 47 P CA 2.138 65.224 63.100 -0.024 0.000 0.761 47 P CB 0.716 32.402 31.700 -0.024 0.000 0.785 48 G N 1.468 110.238 108.800 -0.050 0.000 2.176 48 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 48 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 48 G C 0.176 175.014 174.900 -0.105 0.000 0.979 48 G CA -0.095 44.960 45.100 -0.076 0.000 0.641 48 G HN 0.498 nan 8.290 nan 0.000 0.530 49 K N 0.687 121.032 120.400 -0.091 0.000 2.087 49 K HA 0.768 5.088 4.320 -0.000 0.000 0.255 49 K C -0.001 176.502 176.600 -0.161 0.000 0.988 49 K CA -0.229 55.966 56.287 -0.153 0.000 0.915 49 K CB 1.585 34.000 32.500 -0.142 0.000 1.043 49 K HN 0.181 nan 8.250 nan 0.000 0.457 50 S N 1.007 116.517 115.700 -0.317 0.000 2.570 50 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 50 S C -0.134 174.301 174.600 -0.275 0.000 1.099 50 S CA -0.854 57.138 58.200 -0.347 0.000 0.913 50 S CB 1.273 64.238 63.200 -0.391 0.000 1.085 50 S HN 0.303 nan 8.310 nan 0.000 0.480 51 I N 2.370 122.760 120.570 -0.300 0.000 2.588 51 I HA 0.533 4.703 4.170 -0.000 0.000 0.283 51 I C 0.935 177.141 176.117 0.148 0.000 1.119 51 I CA 0.687 61.886 61.300 -0.169 0.000 1.419 51 I CB -0.042 37.781 38.000 -0.294 0.000 1.394 51 I HN 0.863 nan 8.210 nan 0.000 0.562 52 G N 2.552 111.467 108.800 0.192 0.000 2.442 52 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 52 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 52 G C -0.072 174.924 174.900 0.160 0.000 1.564 52 G CA 0.142 45.365 45.100 0.205 0.000 0.828 52 G HN 0.977 nan 8.290 nan 0.000 0.571 53 G N -0.072 108.833 108.800 0.175 0.000 2.211 53 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 53 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 53 G C -0.099 174.888 174.900 0.146 0.000 0.997 53 G CA 0.364 45.584 45.100 0.200 0.000 0.652 53 G HN 0.824 nan 8.290 nan 0.000 0.500 54 D N 0.630 121.104 120.400 0.124 0.000 2.313 54 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 54 D C 1.050 177.397 176.300 0.079 0.000 1.094 54 D CA -0.179 53.882 54.000 0.102 0.000 0.925 54 D CB 1.307 42.177 40.800 0.117 0.000 1.188 54 D HN 0.277 nan 8.370 nan 0.000 0.430 55 I N 1.181 121.788 120.570 0.062 0.000 2.648 55 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 55 I C 0.130 176.313 176.117 0.111 0.000 1.153 55 I CA 0.022 61.353 61.300 0.051 0.000 1.426 55 I CB 0.288 38.300 38.000 0.020 0.000 1.381 55 I HN 0.164 nan 8.210 nan 0.000 0.571 56 F N 5.633 125.558 119.950 -0.041 0.000 2.426 56 F HA 0.212 4.739 4.527 -0.000 0.000 0.348 56 F C 1.320 177.087 175.800 -0.054 0.000 1.124 56 F CA -0.600 57.355 58.000 -0.074 0.000 1.008 56 F CB 1.492 40.433 39.000 -0.099 0.000 1.139 56 F HN 0.565 nan 8.300 nan 0.000 0.452 57 S N 3.594 118.946 115.700 -0.581 0.000 2.402 57 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 57 S C 1.105 175.451 174.600 -0.422 0.000 1.021 57 S CA 1.231 59.187 58.200 -0.407 0.000 0.974 57 S CB -0.575 62.414 63.200 -0.352 0.000 0.800 57 S HN 0.895 nan 8.310 nan 0.000 0.484 58 N N 1.064 119.288 118.700 -0.793 0.000 2.754 58 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 58 N C 0.630 175.976 175.510 -0.274 0.000 1.093 58 N CA 0.964 53.758 53.050 -0.426 0.000 0.699 58 N CB -1.777 36.572 38.487 -0.231 0.000 1.016 58 N HN 0.711 nan 8.380 nan 0.000 0.552 59 R N 0.389 120.700 120.500 -0.315 0.000 2.105 59 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 59 R C 1.107 177.338 176.300 -0.114 0.000 1.135 59 R CA 1.775 57.765 56.100 -0.184 0.000 0.967 59 R CB -0.073 30.119 30.300 -0.180 0.000 0.861 59 R HN 0.554 nan 8.270 nan 0.000 0.442 60 E N -0.953 119.191 120.200 -0.093 0.000 2.482 60 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 60 E C 0.712 177.295 176.600 -0.029 0.000 1.047 60 E CA 0.446 56.829 56.400 -0.030 0.000 0.869 60 E CB 0.229 29.946 29.700 0.028 0.000 0.836 60 E HN 0.659 nan 8.360 nan 0.000 0.520 61 G N 2.103 110.863 108.800 -0.067 0.000 2.198 61 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 61 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 61 G C 0.739 175.588 174.900 -0.084 0.000 1.025 61 G CA 0.782 45.837 45.100 -0.074 0.000 0.769 61 G HN 0.260 nan 8.290 nan 0.000 0.507 62 K N -1.091 119.262 120.400 -0.078 0.000 2.288 62 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 62 K C 1.207 177.630 176.600 -0.296 0.000 1.048 62 K CA 0.515 56.768 56.287 -0.057 0.000 0.956 62 K CB 0.070 32.689 32.500 0.197 0.000 0.746 62 K HN 0.485 nan 8.250 nan 0.000 0.461 63 L N 1.724 122.602 121.223 -0.575 0.000 2.334 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 63 L C -2.335 174.289 176.870 -0.410 0.000 1.036 63 L CA -2.704 51.565 54.840 -0.953 0.000 0.807 63 L CB 0.860 41.796 42.059 -1.873 0.000 1.231 63 L HN -0.213 nan 8.230 nan 0.000 0.438 64 P HA -0.027 nan 4.420 nan 0.000 0.253 64 P C -0.102 177.359 177.300 0.269 0.000 1.170 64 P CA 0.122 63.293 63.100 0.118 0.000 0.806 64 P CB 0.060 31.906 31.700 0.243 0.000 0.775 65 G N 3.129 112.016 108.800 0.145 0.000 2.377 65 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 65 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 65 G C -0.844 174.112 174.900 0.093 0.000 1.150 65 G CA -0.377 44.818 45.100 0.159 0.000 0.847 65 G HN 0.445 nan 8.290 nan 0.000 0.501 66 K N 0.487 120.922 120.400 0.058 0.000 2.527 66 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 66 K C 0.093 176.678 176.600 -0.024 0.000 0.937 66 K CA -0.657 55.632 56.287 0.003 0.000 0.826 66 K CB 1.651 34.137 32.500 -0.024 0.000 1.359 66 K HN 0.631 nan 8.250 nan 0.000 0.434 67 S N 1.390 117.075 115.700 -0.026 0.000 2.546 67 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 67 S C 1.036 175.604 174.600 -0.053 0.000 1.262 67 S CA 0.612 58.792 58.200 -0.033 0.000 1.083 67 S CB 0.271 63.455 63.200 -0.027 0.000 0.859 67 S HN 1.102 nan 8.310 nan 0.000 0.495 68 G N 2.504 111.268 108.800 -0.059 0.000 2.205 68 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 68 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 68 G C 0.167 174.994 174.900 -0.121 0.000 0.980 68 G CA 0.260 45.314 45.100 -0.078 0.000 0.632 68 G HN 0.933 nan 8.290 nan 0.000 0.533 69 R N 1.312 121.726 120.500 -0.143 0.000 2.267 69 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 69 R C -0.525 175.607 176.300 -0.279 0.000 1.067 69 R CA 0.289 56.238 56.100 -0.251 0.000 0.936 69 R CB 0.255 30.392 30.300 -0.272 0.000 1.006 69 R HN 0.145 nan 8.270 nan 0.000 0.452 70 T N 4.234 118.577 114.554 -0.351 0.000 2.867 70 T HA 0.304 4.654 4.350 -0.000 0.000 0.282 70 T C -0.934 173.496 174.700 -0.450 0.000 1.000 70 T CA -0.254 61.681 62.100 -0.275 0.000 1.042 70 T CB 0.717 69.469 68.868 -0.193 0.000 0.973 70 T HN 0.488 nan 8.240 nan 0.000 0.465 71 W N 1.826 123.038 121.300 -0.147 0.000 2.551 71 W HA 0.653 5.313 4.660 -0.000 0.000 0.330 71 W C 0.534 176.921 176.519 -0.221 0.000 1.063 71 W CA -0.893 56.348 57.345 -0.174 0.000 1.222 71 W CB 1.235 30.655 29.460 -0.066 0.000 1.349 71 W HN 0.327 nan 8.180 nan 0.000 0.536 72 R N 1.379 121.744 120.500 -0.225 0.000 2.837 72 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 72 R C -0.687 175.340 176.300 -0.455 0.000 0.993 72 R CA -1.115 54.735 56.100 -0.416 0.000 0.931 72 R CB 2.585 32.482 30.300 -0.671 0.000 1.206 72 R HN 0.604 nan 8.270 nan 0.000 0.474 73 E N 0.581 120.719 120.200 -0.104 0.000 2.339 73 E HA 0.843 5.193 4.350 -0.000 0.000 0.262 73 E C -1.455 175.283 176.600 0.230 0.000 0.934 73 E CA -1.295 55.162 56.400 0.096 0.000 0.802 73 E CB 2.166 31.947 29.700 0.136 0.000 1.275 73 E HN 0.543 nan 8.360 nan 0.000 0.427 74 A N 1.466 124.426 122.820 0.233 0.000 2.540 74 A HA 0.410 4.730 4.320 -0.000 0.000 0.297 74 A C -1.725 175.960 177.584 0.168 0.000 1.056 74 A CA -0.963 51.154 52.037 0.134 0.000 0.700 74 A CB 1.372 20.271 19.000 -0.169 0.000 1.280 74 A HN 0.600 nan 8.150 nan 0.000 0.398 75 D N 1.458 121.990 120.400 0.219 0.000 2.389 75 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 75 D C 0.143 176.529 176.300 0.144 0.000 1.128 75 D CA 0.495 54.579 54.000 0.140 0.000 0.884 75 D CB 0.658 41.487 40.800 0.049 0.000 1.194 75 D HN 0.319 nan 8.370 nan 0.000 0.441 76 I N 2.299 122.861 120.570 -0.015 0.000 2.562 76 I HA 0.205 4.375 4.170 -0.000 0.000 0.301 76 I C 0.572 176.592 176.117 -0.161 0.000 1.003 76 I CA -0.609 60.569 61.300 -0.203 0.000 1.127 76 I CB 1.370 38.911 38.000 -0.765 0.000 1.304 76 I HN 0.381 nan 8.210 nan 0.000 0.446 77 N N 2.474 121.077 118.700 -0.162 0.000 2.741 77 N HA -0.295 4.445 4.740 -0.000 0.000 0.250 77 N C -0.618 174.874 175.510 -0.031 0.000 1.115 77 N CA 0.771 53.758 53.050 -0.105 0.000 0.724 77 N CB -1.641 36.779 38.487 -0.113 0.000 1.090 77 N HN 0.640 nan 8.380 nan 0.000 0.558 78 Y N 0.871 121.107 120.300 -0.107 0.000 2.320 78 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 78 Y C 1.692 177.531 175.900 -0.101 0.000 1.055 78 Y CA 0.737 58.786 58.100 -0.085 0.000 1.143 78 Y CB 0.973 39.383 38.460 -0.084 0.000 1.193 78 Y HN 0.151 nan 8.280 nan 0.000 0.477 79 T N -0.484 113.558 114.554 -0.853 0.000 3.115 79 T HA 0.319 4.669 4.350 -0.000 0.000 0.256 79 T C 0.073 174.272 174.700 -0.835 0.000 0.970 79 T CA 0.449 62.183 62.100 -0.611 0.000 1.010 79 T CB -0.239 68.438 68.868 -0.320 0.000 1.151 79 T HN 0.674 nan 8.240 nan 0.000 0.479 80 S N -0.631 114.445 115.700 -1.040 0.000 2.587 80 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 80 S C 0.044 174.465 174.600 -0.299 0.000 1.154 80 S CA -0.011 57.853 58.200 -0.559 0.000 0.824 80 S CB 1.245 64.308 63.200 -0.229 0.000 1.118 80 S HN 1.796 nan 8.310 nan 0.000 0.462 81 G N 0.555 109.369 108.800 0.022 0.000 2.548 81 G HA2 0.075 4.035 3.960 -0.000 0.000 0.208 81 G HA3 0.075 4.035 3.960 -0.000 0.000 0.208 81 G C -0.777 174.283 174.900 0.266 0.000 1.308 81 G CA -0.521 44.643 45.100 0.106 0.000 0.924 81 G HN 1.143 nan 8.290 nan 0.000 0.540 82 F N 1.730 121.838 119.950 0.264 0.000 2.450 82 F HA 0.476 5.003 4.527 -0.000 0.000 0.339 82 F C 1.864 177.862 175.800 0.329 0.000 1.146 82 F CA 0.070 58.235 58.000 0.275 0.000 1.267 82 F CB 0.526 39.638 39.000 0.187 0.000 1.178 82 F HN 0.448 nan 8.300 nan 0.000 0.585 83 R N 1.835 122.607 120.500 0.455 0.000 2.698 83 R HA 0.017 4.357 4.340 -0.000 0.000 0.266 83 R C 0.107 176.594 176.300 0.312 0.000 1.026 83 R CA -0.322 55.949 56.100 0.284 0.000 1.102 83 R CB 0.037 30.451 30.300 0.191 0.000 0.978 83 R HN 0.690 nan 8.270 nan 0.000 0.436 84 N N -0.370 118.466 118.700 0.226 0.000 2.514 84 N HA 0.060 4.800 4.740 -0.000 0.000 0.299 84 N C -0.030 175.409 175.510 -0.118 0.000 1.292 84 N CA -0.635 52.482 53.050 0.111 0.000 0.963 84 N CB 0.264 38.806 38.487 0.093 0.000 1.124 84 N HN 0.279 nan 8.380 nan 0.000 0.580 85 S N -1.764 113.752 115.700 -0.307 0.000 2.575 85 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 85 S C -0.846 173.477 174.600 -0.461 0.000 0.966 85 S CA -0.083 57.657 58.200 -0.768 0.000 0.911 85 S CB -0.402 62.537 63.200 -0.434 0.000 0.780 85 S HN 0.483 nan 8.310 nan 0.000 0.514 86 D N 2.641 122.920 120.400 -0.201 0.000 2.232 86 D HA 0.423 5.062 4.640 -0.000 0.000 0.242 86 D C 0.220 176.512 176.300 -0.013 0.000 1.093 86 D CA -0.097 53.884 54.000 -0.032 0.000 0.845 86 D CB 0.787 41.594 40.800 0.012 0.000 1.124 86 D HN -0.001 nan 8.370 nan 0.000 0.467 87 R N 1.633 122.195 120.500 0.103 0.000 2.698 87 R HA 0.551 4.891 4.340 -0.000 0.000 0.275 87 R C -0.711 175.815 176.300 0.376 0.000 1.001 87 R CA -0.837 55.355 56.100 0.153 0.000 0.896 87 R CB 2.273 32.617 30.300 0.073 0.000 1.218 87 R HN 0.438 nan 8.270 nan 0.000 0.462 88 I N 2.541 123.320 120.570 0.349 0.000 2.404 88 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 88 I C -0.932 175.421 176.117 0.395 0.000 0.992 88 I CA -0.920 60.638 61.300 0.429 0.000 1.149 88 I CB 1.022 39.258 38.000 0.393 0.000 1.315 88 I HN 0.236 nan 8.210 nan 0.000 0.446 89 L N 8.727 130.184 121.223 0.389 0.000 2.305 89 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 89 L C -1.110 176.126 176.870 0.610 0.000 1.013 89 L CA -0.636 54.392 54.840 0.313 0.000 0.819 89 L CB 1.133 43.168 42.059 -0.041 0.000 1.227 89 L HN 0.553 nan 8.230 nan 0.000 0.417 90 Y N 0.662 121.250 120.300 0.479 0.000 2.442 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.344 90 Y C 0.120 176.038 175.900 0.030 0.000 0.976 90 Y CA -1.232 57.087 58.100 0.366 0.000 1.040 90 Y CB 1.202 39.858 38.460 0.326 0.000 1.228 90 Y HN 0.558 nan 8.280 nan 0.000 0.451 91 S N 0.576 116.073 115.700 -0.338 0.000 2.719 91 S HA 0.366 4.836 4.470 -0.000 0.000 0.285 91 S C 0.657 174.776 174.600 -0.802 0.000 1.137 91 S CA -0.145 57.488 58.200 -0.945 0.000 1.012 91 S CB 1.040 63.334 63.200 -1.510 0.000 1.134 91 S HN 0.740 nan 8.310 nan 0.000 0.544 92 S N 1.405 116.639 115.700 -0.777 0.000 2.399 92 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 92 S C 1.295 175.331 174.600 -0.940 0.000 1.022 92 S CA 1.509 59.256 58.200 -0.755 0.000 0.983 92 S CB -1.052 61.870 63.200 -0.463 0.000 0.803 92 S HN 0.896 nan 8.310 nan 0.000 0.480 93 N N -0.354 117.927 118.700 -0.698 0.000 2.314 93 N HA 0.120 4.860 4.740 -0.000 0.000 0.200 93 N C -0.793 174.540 175.510 -0.295 0.000 1.135 93 N CA -0.252 52.532 53.050 -0.444 0.000 0.835 93 N CB -0.413 37.940 38.487 -0.223 0.000 0.989 93 N HN 0.496 nan 8.380 nan 0.000 0.478 94 W N -0.022 121.288 121.300 0.017 0.000 5.121 94 W HA -0.206 4.454 4.660 -0.000 0.000 0.372 94 W C -0.702 175.871 176.519 0.090 0.000 1.394 94 W CA -0.537 56.862 57.345 0.091 0.000 0.885 94 W CB -2.233 27.299 29.460 0.121 0.000 2.520 94 W HN 0.104 nan 8.180 nan 0.000 1.455 95 L N 1.633 122.927 121.223 0.119 0.000 2.453 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 95 L C 0.908 178.008 176.870 0.384 0.000 1.182 95 L CA 0.114 55.085 54.840 0.219 0.000 0.858 95 L CB 0.176 42.376 42.059 0.235 0.000 1.120 95 L HN -0.056 nan 8.230 nan 0.000 0.474 96 I N 4.351 125.113 120.570 0.321 0.000 2.418 96 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 96 I C -0.579 175.647 176.117 0.181 0.000 1.008 96 I CA -0.527 60.976 61.300 0.339 0.000 1.104 96 I CB 1.150 39.293 38.000 0.239 0.000 1.264 96 I HN 0.423 nan 8.210 nan 0.000 0.438 97 Y N 4.745 125.199 120.300 0.257 0.000 2.602 97 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 97 Y C 0.179 176.180 175.900 0.167 0.000 1.029 97 Y CA -0.742 57.445 58.100 0.145 0.000 1.080 97 Y CB 2.314 40.772 38.460 -0.002 0.000 1.284 97 Y HN 0.489 nan 8.280 nan 0.000 0.485 98 K N -0.365 120.193 120.400 0.262 0.000 2.482 98 K HA 0.800 5.120 4.320 -0.000 0.000 0.257 98 K C -1.624 175.061 176.600 0.141 0.000 0.969 98 K CA -0.798 55.565 56.287 0.127 0.000 0.842 98 K CB 2.479 34.679 32.500 -0.499 0.000 1.359 98 K HN 0.581 nan 8.250 nan 0.000 0.441 99 T N 0.170 114.774 114.554 0.083 0.000 2.952 99 T HA 0.309 4.659 4.350 -0.000 0.000 0.305 99 T C -0.227 174.427 174.700 -0.076 0.000 1.064 99 T CA -0.381 61.642 62.100 -0.128 0.000 1.008 99 T CB 1.430 70.055 68.868 -0.405 0.000 1.078 99 T HN 0.763 nan 8.240 nan 0.000 0.459 100 T N -0.025 114.453 114.554 -0.128 0.000 3.132 100 T HA 0.275 4.625 4.350 -0.000 0.000 0.274 100 T C 0.083 174.694 174.700 -0.149 0.000 1.011 100 T CA -0.104 61.955 62.100 -0.070 0.000 0.899 100 T CB -0.111 68.746 68.868 -0.017 0.000 1.089 100 T HN 0.634 nan 8.240 nan 0.000 0.543 101 D N -0.345 119.921 120.400 -0.223 0.000 2.837 101 D HA 0.114 4.754 4.640 -0.000 0.000 0.340 101 D C -0.257 175.952 176.300 -0.153 0.000 1.451 101 D CA -0.748 53.152 54.000 -0.166 0.000 0.798 101 D CB -1.431 39.304 40.800 -0.109 0.000 1.169 101 D HN 0.433 nan 8.370 nan 0.000 0.449 102 H N 0.164 119.042 119.070 -0.320 0.000 2.672 102 H HA -0.246 4.310 4.556 0.000 0.000 0.325 102 H C -0.381 174.720 175.328 -0.379 0.000 1.158 102 H CA 0.910 56.678 56.048 -0.467 0.000 1.134 102 H CB -2.028 27.637 29.762 -0.162 0.000 1.553 102 H HN 0.296 nan 8.280 nan 0.000 0.419 103 Y N -3.917 116.262 120.300 -0.202 0.000 4.798 103 Y HA -0.425 4.125 4.550 -0.000 0.000 0.237 103 Y C 1.727 177.392 175.900 -0.392 0.000 1.017 103 Y CA 1.177 59.019 58.100 -0.430 0.000 2.010 103 Y CB -2.109 36.422 38.460 0.119 0.000 1.582 103 Y HN 0.600 nan 8.280 nan 0.000 0.621 104 Q N 0.446 120.133 119.800 -0.190 0.000 2.020 104 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 104 Q C 1.143 177.030 176.000 -0.189 0.000 0.974 104 Q CA 1.761 57.503 55.803 -0.100 0.000 0.829 104 Q CB 0.122 28.828 28.738 -0.053 0.000 0.894 104 Q HN 0.652 nan 8.270 nan 0.000 0.433 105 T N -2.201 112.155 114.554 -0.330 0.000 2.906 105 T HA 0.634 4.984 4.350 -0.000 0.000 0.295 105 T C -0.881 173.537 174.700 -0.470 0.000 1.061 105 T CA -0.816 61.130 62.100 -0.257 0.000 1.000 105 T CB 1.353 70.156 68.868 -0.108 0.000 1.103 105 T HN -0.044 nan 8.240 nan 0.000 0.486 106 F N 0.214 120.172 119.950 0.015 0.000 2.563 106 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 106 F C 0.316 176.191 175.800 0.125 0.000 1.076 106 F CA -0.704 57.327 58.000 0.051 0.000 0.921 106 F CB 2.911 41.911 39.000 0.000 0.000 1.209 106 F HN 0.640 nan 8.300 nan 0.000 0.462 107 T N 2.269 117.014 114.554 0.320 0.000 2.840 107 T HA 0.226 4.576 4.350 -0.000 0.000 0.287 107 T C -0.674 174.005 174.700 -0.036 0.000 0.991 107 T CA -0.936 61.239 62.100 0.125 0.000 0.964 107 T CB 1.420 70.270 68.868 -0.029 0.000 0.954 107 T HN 0.411 nan 8.240 nan 0.000 0.438 108 K N 3.599 123.823 120.400 -0.293 0.000 2.368 108 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 108 K C 0.629 177.028 176.600 -0.335 0.000 1.035 108 K CA -0.130 55.694 56.287 -0.772 0.000 0.973 108 K CB 0.294 32.351 32.500 -0.738 0.000 0.957 108 K HN 0.753 nan 8.250 nan 0.000 0.474 109 I N 0.320 120.735 120.570 -0.260 0.000 4.403 109 I HA 0.272 4.442 4.170 -0.000 0.000 0.331 109 I C 0.235 176.316 176.117 -0.059 0.000 1.327 109 I CA -0.612 60.616 61.300 -0.120 0.000 1.175 109 I CB 0.413 38.361 38.000 -0.086 0.000 1.165 109 I HN 0.264 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.467 120.500 -0.055 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.102 56.100 0.002 0.000 0.921 110 R CB 0.000 30.336 30.300 0.060 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535