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 2ycc_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.733 174.700 0.055 0.000 1.109 -5 T CA 0.000 62.131 62.100 0.052 0.000 1.349 -5 T CB 0.000 68.887 68.868 0.031 0.000 0.612 -4 E N 2.262 122.517 120.200 0.091 0.000 3.729 -4 E HA 0.397 4.764 4.350 0.029 0.000 0.195 -4 E C -1.091 175.617 176.600 0.179 0.000 1.005 -4 E CA -0.462 55.998 56.400 0.099 0.000 1.356 -4 E CB 1.124 30.879 29.700 0.092 0.000 1.138 -4 E HN 0.394 nan 8.360 nan 0.000 0.450 -3 F N 1.038 120.991 119.950 0.004 0.000 2.881 -3 F HA 0.337 4.878 4.527 0.025 0.000 0.348 -3 F C -1.791 174.002 175.800 -0.012 0.000 1.240 -3 F CA -0.571 57.428 58.000 -0.002 0.000 1.130 -3 F CB 0.933 39.929 39.000 -0.007 0.000 1.417 -3 F HN -0.291 nan 8.300 nan 0.000 0.585 -2 K N 4.625 124.491 120.400 -0.890 0.000 2.207 -2 K HA 0.818 5.155 4.320 0.029 0.000 0.255 -2 K C -0.082 175.933 176.600 -0.975 0.000 0.941 -2 K CA -0.761 55.112 56.287 -0.689 0.000 0.825 -2 K CB 2.161 34.468 32.500 -0.321 0.000 1.119 -2 K HN 0.733 nan 8.250 nan 0.000 0.430 2 S N 0.059 115.771 115.700 0.021 0.000 2.480 2 S HA 0.592 5.079 4.470 0.029 0.000 0.286 2 S C 1.430 176.077 174.600 0.077 0.000 1.180 2 S CA 0.757 58.979 58.200 0.036 0.000 1.075 2 S CB 1.173 64.389 63.200 0.026 0.000 0.996 2 S HN 1.646 nan 8.310 nan 0.000 0.487 3 A N 5.836 128.706 122.820 0.083 0.000 1.845 3 A HA -0.026 4.312 4.320 0.029 0.000 0.215 3 A C 2.066 179.741 177.584 0.152 0.000 1.195 3 A CA 1.462 53.585 52.037 0.142 0.000 0.616 3 A CB -0.767 18.297 19.000 0.107 0.000 0.832 3 A HN 0.931 nan 8.150 nan 0.000 0.443 4 K N -0.570 119.883 120.400 0.087 0.000 2.089 4 K HA -0.247 4.090 4.320 0.029 0.000 0.210 4 K C 2.205 178.815 176.600 0.017 0.000 1.048 4 K CA 1.883 58.200 56.287 0.049 0.000 0.926 4 K CB -0.153 32.365 32.500 0.030 0.000 0.714 4 K HN 0.298 nan 8.250 nan 0.000 0.448 5 K N 0.482 120.899 120.400 0.029 0.000 1.991 5 K HA -0.114 4.224 4.320 0.029 0.000 0.212 5 K C 2.078 178.677 176.600 -0.001 0.000 1.049 5 K CA 1.884 58.179 56.287 0.014 0.000 0.932 5 K CB -0.974 31.541 32.500 0.025 0.000 0.717 5 K HN 0.236 nan 8.250 nan 0.000 0.441 6 G N 0.008 108.837 108.800 0.048 0.000 2.469 6 G HA2 -0.304 3.673 3.960 0.029 0.000 0.219 6 G HA3 -0.304 3.673 3.960 0.029 0.000 0.219 6 G C 1.618 176.340 174.900 -0.296 0.000 1.150 6 G CA 1.378 46.514 45.100 0.061 0.000 0.763 6 G HN 0.467 nan 8.290 nan 0.000 0.561 7 A N 0.401 122.885 122.820 -0.559 0.000 2.024 7 A HA -0.045 4.292 4.320 0.029 0.000 0.220 7 A C 2.578 179.890 177.584 -0.454 0.000 1.164 7 A CA 2.787 54.229 52.037 -0.992 0.000 0.643 7 A CB -0.742 18.063 19.000 -0.325 0.000 0.806 7 A HN 0.621 nan 8.150 nan 0.000 0.451 8 T N -3.891 110.532 114.554 -0.219 0.000 3.040 8 T HA 0.203 4.570 4.350 0.029 0.000 0.252 8 T C 1.632 176.286 174.700 -0.077 0.000 1.064 8 T CA 0.750 62.786 62.100 -0.108 0.000 1.110 8 T CB -0.202 68.631 68.868 -0.058 0.000 0.921 8 T HN 0.098 nan 8.240 nan 0.000 0.480 9 L N 0.052 121.233 121.223 -0.070 0.000 2.044 9 L HA 0.259 4.616 4.340 0.029 0.000 0.205 9 L C 2.217 179.042 176.870 -0.076 0.000 1.075 9 L CA 1.275 56.095 54.840 -0.035 0.000 0.747 9 L CB -0.766 41.300 42.059 0.011 0.000 0.903 9 L HN 0.237 nan 8.230 nan 0.000 0.435 10 F N 0.582 120.417 119.950 -0.191 0.000 2.065 10 F HA -0.328 4.216 4.527 0.027 0.000 0.298 10 F C 2.396 178.119 175.800 -0.128 0.000 1.112 10 F CA 1.843 59.734 58.000 -0.182 0.000 1.212 10 F CB -0.154 38.683 39.000 -0.271 0.000 0.975 10 F HN -0.048 nan 8.300 nan 0.000 0.476 11 K N -0.560 119.817 120.400 -0.040 0.000 1.991 11 K HA -0.195 4.142 4.320 0.029 0.000 0.212 11 K C 2.092 178.623 176.600 -0.115 0.000 1.049 11 K CA 2.353 58.611 56.287 -0.048 0.000 0.932 11 K CB -1.098 31.390 32.500 -0.020 0.000 0.717 11 K HN 0.454 nan 8.250 nan 0.000 0.441 12 T N -0.469 114.030 114.554 -0.091 0.000 2.833 12 T HA -0.092 4.276 4.350 0.029 0.000 0.269 12 T C 1.781 176.431 174.700 -0.084 0.000 1.054 12 T CA 0.901 62.961 62.100 -0.067 0.000 1.135 12 T CB -0.047 68.802 68.868 -0.032 0.000 0.869 12 T HN 0.195 nan 8.240 nan 0.000 0.466 13 R N -0.994 119.414 120.500 -0.154 0.000 2.446 13 R HA 0.384 4.741 4.340 0.029 0.000 0.254 13 R C 1.016 177.082 176.300 -0.391 0.000 0.918 13 R CA 0.346 56.350 56.100 -0.159 0.000 1.069 13 R CB 0.461 30.731 30.300 -0.051 0.000 1.194 13 R HN 0.432 nan 8.270 nan 0.000 0.534 14 C N -0.753 118.162 119.300 -0.641 0.000 4.111 14 C HA 0.173 4.650 4.460 0.029 0.000 0.443 14 C C 1.797 176.374 174.990 -0.688 0.000 1.586 14 C CA -0.477 58.049 59.018 -0.820 0.000 2.085 14 C CB -0.365 26.460 27.740 -1.525 0.000 3.126 14 C HN 0.275 nan 8.230 nan 0.000 0.684 15 L N 2.454 123.311 121.223 -0.610 0.000 2.083 15 L HA -0.156 4.201 4.340 0.029 0.000 0.209 15 L C 2.658 179.479 176.870 -0.082 0.000 1.083 15 L CA 2.320 57.040 54.840 -0.201 0.000 0.752 15 L CB -0.940 41.075 42.059 -0.075 0.000 0.899 15 L HN 0.534 nan 8.230 nan 0.000 0.433 16 Q N -1.062 118.676 119.800 -0.104 0.000 2.156 16 Q HA -0.262 4.096 4.340 0.029 0.000 0.211 16 Q C 1.253 177.222 176.000 -0.052 0.000 0.995 16 Q CA 2.596 58.366 55.803 -0.056 0.000 0.877 16 Q CB -0.200 28.508 28.738 -0.051 0.000 0.920 16 Q HN 0.651 nan 8.270 nan 0.000 0.416 17 C N 0.207 119.460 119.300 -0.078 0.000 3.386 17 C HA 0.486 4.963 4.460 0.029 0.000 0.279 17 C C -0.373 174.487 174.990 -0.216 0.000 1.508 17 C CA -0.853 58.082 59.018 -0.139 0.000 1.801 17 C CB -0.616 27.004 27.740 -0.200 0.000 2.798 17 C HN 0.430 nan 8.230 nan 0.000 0.605 18 H N 0.297 119.353 119.070 -0.023 0.000 3.046 18 H HA 0.475 5.048 4.556 0.029 0.000 0.361 18 H C -0.642 174.800 175.328 0.191 0.000 1.235 18 H CA 0.250 56.339 56.048 0.068 0.000 1.146 18 H CB 2.291 32.108 29.762 0.091 0.000 1.859 18 H HN 0.247 nan 8.280 nan 0.000 0.548 19 T N -1.466 113.292 114.554 0.340 0.000 2.887 19 T HA 0.418 4.785 4.350 0.029 0.000 0.288 19 T C 0.920 175.736 174.700 0.192 0.000 1.021 19 T CA -0.422 61.828 62.100 0.249 0.000 1.000 19 T CB 1.586 70.539 68.868 0.142 0.000 1.034 19 T HN 0.374 nan 8.240 nan 0.000 0.467 20 V N -1.174 118.792 119.914 0.087 0.000 3.455 20 V HA 0.347 4.484 4.120 0.029 0.000 0.250 20 V C 0.258 176.383 176.094 0.053 0.000 1.230 20 V CA -0.068 62.205 62.300 -0.045 0.000 1.105 20 V CB -0.733 30.920 31.823 -0.284 0.000 0.850 20 V HN 0.878 nan 8.190 nan 0.000 0.461 21 E N 2.910 123.146 120.200 0.059 0.000 2.316 21 E HA 0.326 4.694 4.350 0.029 0.000 0.275 21 E C -0.106 176.460 176.600 -0.057 0.000 1.029 21 E CA -0.357 56.067 56.400 0.040 0.000 0.871 21 E CB 0.572 30.277 29.700 0.010 0.000 1.022 21 E HN 0.597 nan 8.360 nan 0.000 0.418 22 K N 2.246 122.436 120.400 -0.349 0.000 2.472 22 K HA 0.180 4.518 4.320 0.029 0.000 0.280 22 K C 0.852 177.294 176.600 -0.263 0.000 1.028 22 K CA 0.768 56.687 56.287 -0.614 0.000 1.045 22 K CB 0.075 31.837 32.500 -1.230 0.000 0.902 22 K HN 0.728 nan 8.250 nan 0.000 0.478 23 G N 2.049 110.744 108.800 -0.175 0.000 2.143 23 G HA2 -0.208 3.770 3.960 0.029 0.000 0.249 23 G HA3 -0.208 3.770 3.960 0.029 0.000 0.249 23 G C 0.352 175.200 174.900 -0.087 0.000 0.981 23 G CA -0.153 44.875 45.100 -0.120 0.000 0.665 23 G HN 1.049 nan 8.290 nan 0.000 0.528 24 G N 0.105 108.860 108.800 -0.075 0.000 2.425 24 G HA2 0.741 4.718 3.960 0.029 0.000 0.302 24 G HA3 0.741 4.718 3.960 0.029 0.000 0.302 24 G C -1.889 172.981 174.900 -0.051 0.000 1.159 24 G CA -0.781 44.300 45.100 -0.032 0.000 0.865 24 G HN 0.243 nan 8.290 nan 0.000 0.515 25 P HA 0.231 nan 4.420 nan 0.000 0.279 25 P C -0.778 176.550 177.300 0.046 0.000 1.252 25 P CA -0.509 62.572 63.100 -0.032 0.000 0.811 25 P CB 1.036 32.738 31.700 0.004 0.000 1.035 26 H N 1.199 120.290 119.070 0.035 0.000 2.582 26 H HA 0.316 4.889 4.556 0.029 0.000 0.345 26 H C 0.867 176.224 175.328 0.049 0.000 1.104 26 H CA 0.189 56.263 56.048 0.044 0.000 1.390 26 H CB 1.088 30.930 29.762 0.133 0.000 1.461 26 H HN 0.398 nan 8.280 nan 0.000 0.551 27 K N 1.220 121.715 120.400 0.157 0.000 3.224 27 K HA 0.232 4.569 4.320 0.029 0.000 0.302 27 K C 1.505 178.150 176.600 0.075 0.000 0.977 27 K CA -0.538 55.796 56.287 0.078 0.000 1.343 27 K CB 0.122 32.638 32.500 0.027 0.000 3.431 27 K HN 0.087 nan 8.250 nan 0.000 1.096 28 V N 1.662 121.568 119.914 -0.012 0.000 2.244 28 V HA -0.088 4.050 4.120 0.029 0.000 0.244 28 V C 1.333 177.454 176.094 0.046 0.000 1.042 28 V CA 1.921 64.224 62.300 0.005 0.000 1.006 28 V CB -0.563 31.234 31.823 -0.043 0.000 0.641 28 V HN 0.679 nan 8.190 nan 0.000 0.446 29 G N 0.315 108.937 108.800 -0.296 0.000 2.488 29 G HA2 0.529 4.506 3.960 0.029 0.000 0.318 29 G HA3 0.529 4.506 3.960 0.029 0.000 0.318 29 G C -2.698 171.783 174.900 -0.699 0.000 1.188 29 G CA -1.061 43.658 45.100 -0.636 0.000 0.944 29 G HN 0.247 nan 8.290 nan 0.000 0.495 30 P HA 0.074 nan 4.420 nan 0.000 0.276 30 P C -0.593 176.702 177.300 -0.007 0.000 1.261 30 P CA -0.650 61.991 63.100 -0.766 0.000 0.800 30 P CB 1.222 32.180 31.700 -1.236 0.000 1.066 31 N N 1.230 120.164 118.700 0.390 0.000 2.530 31 N HA 0.052 4.809 4.740 0.029 0.000 0.273 31 N C 0.542 176.151 175.510 0.165 0.000 1.173 31 N CA -0.064 53.136 53.050 0.251 0.000 0.967 31 N CB 0.382 38.971 38.487 0.171 0.000 1.109 31 N HN 0.312 nan 8.380 nan 0.000 0.453 32 L N 1.603 122.883 121.223 0.095 0.000 2.607 32 L HA 0.115 4.472 4.340 0.029 0.000 0.228 32 L C 0.744 177.579 176.870 -0.058 0.000 1.123 32 L CA -0.294 54.518 54.840 -0.047 0.000 0.890 32 L CB -0.750 41.198 42.059 -0.184 0.000 1.103 32 L HN 0.631 nan 8.230 nan 0.000 0.468 33 H N 0.958 119.995 119.070 -0.054 0.000 3.070 33 H HA 0.210 4.784 4.556 0.030 0.000 0.313 33 H C 1.237 176.538 175.328 -0.045 0.000 0.997 33 H CA 0.955 56.965 56.048 -0.063 0.000 1.438 33 H CB 0.454 30.189 29.762 -0.045 0.000 1.455 33 H HN 0.279 nan 8.280 nan 0.000 0.575 34 G N 4.392 112.959 108.800 -0.388 0.000 2.147 34 G HA2 -0.328 3.649 3.960 0.029 0.000 0.244 34 G HA3 -0.328 3.649 3.960 0.029 0.000 0.244 34 G C 0.990 175.805 174.900 -0.142 0.000 1.005 34 G CA 0.383 45.349 45.100 -0.223 0.000 0.713 34 G HN 0.678 nan 8.290 nan 0.000 0.515 35 I N -0.166 120.247 120.570 -0.261 0.000 2.264 35 I HA 0.164 4.351 4.170 0.029 0.000 0.248 35 I C 1.207 177.109 176.117 -0.358 0.000 1.111 35 I CA 0.328 61.410 61.300 -0.363 0.000 1.382 35 I CB -0.264 37.326 38.000 -0.683 0.000 1.060 35 I HN 0.192 nan 8.210 nan 0.000 0.418 36 F N 1.403 121.316 119.950 -0.062 0.000 2.541 36 F HA 0.417 4.958 4.527 0.025 0.000 0.378 36 F C 1.616 177.402 175.800 -0.023 0.000 1.068 36 F CA 0.579 58.560 58.000 -0.032 0.000 1.199 36 F CB 0.064 39.010 39.000 -0.091 0.000 1.091 36 F HN 0.226 nan 8.300 nan 0.000 0.555 37 G N 2.458 111.351 108.800 0.154 0.000 2.234 37 G HA2 -0.277 3.700 3.960 0.029 0.000 0.235 37 G HA3 -0.277 3.700 3.960 0.029 0.000 0.235 37 G C 0.461 175.307 174.900 -0.090 0.000 0.997 37 G CA -0.025 45.088 45.100 0.022 0.000 0.623 37 G HN 0.777 nan 8.290 nan 0.000 0.514 38 R N 0.641 121.124 120.500 -0.028 0.000 2.500 38 R HA 0.604 4.962 4.340 0.029 0.000 0.277 38 R C -0.216 175.984 176.300 -0.166 0.000 1.026 38 R CA -0.498 55.582 56.100 -0.032 0.000 1.058 38 R CB 0.394 30.742 30.300 0.080 0.000 1.078 38 R HN 0.387 nan 8.270 nan 0.000 0.509 39 H N 0.418 119.426 119.070 -0.104 0.000 2.562 39 H HA 0.119 4.691 4.556 0.027 0.000 0.352 39 H C 0.018 175.203 175.328 -0.239 0.000 1.125 39 H CA 0.247 56.131 56.048 -0.272 0.000 1.379 39 H CB 1.300 30.942 29.762 -0.200 0.000 1.464 39 H HN 0.773 nan 8.280 nan 0.000 0.563 40 S N 1.522 117.034 115.700 -0.312 0.000 2.560 40 S HA 0.292 4.780 4.470 0.029 0.000 0.284 40 S C 1.241 175.680 174.600 -0.268 0.000 1.327 40 S CA -0.067 58.066 58.200 -0.111 0.000 1.055 40 S CB 0.252 63.334 63.200 -0.198 0.000 0.868 40 S HN 1.235 nan 8.310 nan 0.000 0.506 41 G N 2.271 110.696 108.800 -0.624 0.000 2.171 41 G HA2 -0.173 3.805 3.960 0.029 0.000 0.238 41 G HA3 -0.173 3.805 3.960 0.029 0.000 0.238 41 G C 0.345 174.793 174.900 -0.754 0.000 1.039 41 G CA 0.248 44.447 45.100 -1.501 0.000 0.759 41 G HN 0.695 nan 8.290 nan 0.000 0.501 42 Q N -1.014 118.682 119.800 -0.173 0.000 2.217 42 Q HA 0.433 4.791 4.340 0.029 0.000 0.217 42 Q C 1.352 177.538 176.000 0.309 0.000 0.844 42 Q CA 0.568 56.441 55.803 0.118 0.000 0.957 42 Q CB 1.084 29.871 28.738 0.082 0.000 1.127 42 Q HN 1.064 nan 8.270 nan 0.000 0.503 43 A N 2.651 125.782 122.820 0.518 0.000 2.522 43 A HA 0.098 4.435 4.320 0.029 0.000 0.256 43 A C 0.262 178.079 177.584 0.388 0.000 1.086 43 A CA -0.020 52.255 52.037 0.397 0.000 0.763 43 A CB -0.292 18.848 19.000 0.233 0.000 1.024 43 A HN 0.269 nan 8.150 nan 0.000 0.502 44 E N 2.403 122.795 120.200 0.321 0.000 2.289 44 E HA 0.481 4.848 4.350 0.029 0.000 0.278 44 E C 0.740 177.538 176.600 0.329 0.000 1.032 44 E CA -0.041 56.514 56.400 0.259 0.000 0.854 44 E CB 0.508 30.309 29.700 0.169 0.000 1.046 44 E HN 1.531 nan 8.360 nan 0.000 0.409 45 G N 2.674 111.627 108.800 0.256 0.000 2.148 45 G HA2 -0.283 3.694 3.960 0.029 0.000 0.203 45 G HA3 -0.283 3.694 3.960 0.029 0.000 0.203 45 G C -0.837 174.195 174.900 0.220 0.000 0.993 45 G CA 0.139 45.377 45.100 0.230 0.000 0.661 45 G HN 0.594 nan 8.290 nan 0.000 0.518 46 Y N 0.838 121.102 120.300 -0.059 0.000 2.409 46 Y HA 0.668 5.235 4.550 0.029 0.000 0.343 46 Y C 0.157 175.928 175.900 -0.214 0.000 0.973 46 Y CA -0.560 57.335 58.100 -0.341 0.000 1.064 46 Y CB 2.321 40.200 38.460 -0.968 0.000 1.207 46 Y HN 0.171 nan 8.280 nan 0.000 0.452 47 S N 6.300 121.520 115.700 -0.800 0.000 3.170 47 S HA 0.328 4.815 4.470 0.029 0.000 0.257 47 S C -1.208 173.238 174.600 -0.256 0.000 1.284 47 S CA -0.359 57.629 58.200 -0.354 0.000 0.973 47 S CB -0.858 62.189 63.200 -0.255 0.000 1.330 47 S HN 0.550 nan 8.310 nan 0.000 0.493 48 Y N 2.843 123.193 120.300 0.082 0.000 2.411 48 Y HA 0.157 4.725 4.550 0.030 0.000 0.333 48 Y C 1.778 177.742 175.900 0.107 0.000 1.186 48 Y CA -0.067 58.179 58.100 0.243 0.000 1.381 48 Y CB 0.412 39.011 38.460 0.231 0.000 1.273 48 Y HN 0.551 nan 8.280 nan 0.000 0.546 49 T N -1.417 113.304 114.554 0.279 0.000 2.795 49 T HA -0.041 4.327 4.350 0.029 0.000 0.314 49 T C 1.030 175.811 174.700 0.135 0.000 1.069 49 T CA -0.541 61.656 62.100 0.162 0.000 1.071 49 T CB 0.679 69.631 68.868 0.140 0.000 0.988 49 T HN 0.661 nan 8.240 nan 0.000 0.543 50 D N 1.164 121.615 120.400 0.085 0.000 2.116 50 D HA -0.152 4.505 4.640 0.029 0.000 0.193 50 D C 2.393 178.720 176.300 0.045 0.000 0.998 50 D CA 1.816 55.848 54.000 0.053 0.000 0.836 50 D CB -0.712 40.110 40.800 0.037 0.000 0.951 50 D HN 0.781 nan 8.370 nan 0.000 0.449 51 A N 1.383 124.240 122.820 0.061 0.000 1.903 51 A HA -0.280 4.058 4.320 0.029 0.000 0.219 51 A C 2.023 179.638 177.584 0.052 0.000 1.191 51 A CA 1.945 54.018 52.037 0.059 0.000 0.638 51 A CB -0.845 18.206 19.000 0.085 0.000 0.823 51 A HN 0.281 nan 8.150 nan 0.000 0.451 52 N N 0.010 118.759 118.700 0.082 0.000 2.000 52 N HA -0.203 4.555 4.740 0.029 0.000 0.198 52 N C 1.762 177.239 175.510 -0.054 0.000 1.057 52 N CA 2.202 55.281 53.050 0.048 0.000 0.858 52 N CB -0.384 38.160 38.487 0.094 0.000 1.057 52 N HN 0.400 nan 8.380 nan 0.000 0.423 53 I N 1.295 121.815 120.570 -0.082 0.000 2.103 53 I HA -0.314 3.873 4.170 0.029 0.000 0.241 53 I C 2.181 178.244 176.117 -0.090 0.000 1.036 53 I CA 1.798 63.031 61.300 -0.112 0.000 1.300 53 I CB -0.109 37.854 38.000 -0.061 0.000 1.010 53 I HN 0.197 nan 8.210 nan 0.000 0.406 54 K N 0.004 120.370 120.400 -0.056 0.000 2.211 54 K HA -0.172 4.165 4.320 0.029 0.000 0.203 54 K C 1.863 178.423 176.600 -0.067 0.000 1.050 54 K CA 0.851 57.106 56.287 -0.054 0.000 0.945 54 K CB -0.230 32.251 32.500 -0.032 0.000 0.732 54 K HN 0.111 nan 8.250 nan 0.000 0.451 55 K N 1.399 121.758 120.400 -0.069 0.000 1.991 55 K HA -0.164 4.174 4.320 0.029 0.000 0.212 55 K C 0.268 176.797 176.600 -0.119 0.000 1.049 55 K CA 1.524 57.758 56.287 -0.088 0.000 0.932 55 K CB -0.175 32.283 32.500 -0.069 0.000 0.717 55 K HN 0.254 nan 8.250 nan 0.000 0.441 56 N N -0.204 118.413 118.700 -0.138 0.000 2.727 56 N HA -0.163 4.595 4.740 0.029 0.000 0.251 56 N C -1.378 174.028 175.510 -0.173 0.000 1.040 56 N CA 0.421 53.385 53.050 -0.143 0.000 0.712 56 N CB -0.859 37.559 38.487 -0.115 0.000 0.912 56 N HN 0.044 nan 8.380 nan 0.000 0.545 57 V N 2.107 121.803 119.914 -0.363 0.000 2.686 57 V HA 0.200 4.337 4.120 0.029 0.000 0.295 57 V C 0.973 176.578 176.094 -0.815 0.000 1.055 57 V CA -0.302 61.646 62.300 -0.587 0.000 1.050 57 V CB 1.674 32.966 31.823 -0.884 0.000 0.984 57 V HN 0.250 nan 8.190 nan 0.000 0.482 58 L N 5.199 126.061 121.223 -0.602 0.000 2.292 58 L HA 0.378 4.736 4.340 0.029 0.000 0.284 58 L C -0.801 175.791 176.870 -0.464 0.000 1.065 58 L CA -0.185 54.299 54.840 -0.594 0.000 0.806 58 L CB 1.109 42.913 42.059 -0.425 0.000 1.175 58 L HN 0.740 nan 8.230 nan 0.000 0.431 59 W N 5.165 126.356 121.300 -0.182 0.000 2.367 59 W HA 0.248 4.925 4.660 0.029 0.000 0.329 59 W C -0.120 176.488 176.519 0.148 0.000 1.066 59 W CA -0.784 56.481 57.345 -0.134 0.000 1.435 59 W CB 0.728 29.979 29.460 -0.348 0.000 1.296 59 W HN 0.528 nan 8.180 nan 0.000 0.401 60 D N -0.928 119.772 120.400 0.501 0.000 2.523 60 D HA 0.173 4.830 4.640 0.029 0.000 0.236 60 D C 0.884 177.329 176.300 0.242 0.000 1.094 60 D CA -0.826 53.382 54.000 0.348 0.000 0.942 60 D CB 0.815 41.664 40.800 0.082 0.000 1.447 60 D HN 0.462 nan 8.370 nan 0.000 0.479 61 E N 0.473 120.533 120.200 -0.234 0.000 2.233 61 E HA -0.331 4.036 4.350 0.029 0.000 0.199 61 E C 0.588 176.931 176.600 -0.429 0.000 1.004 61 E CA 1.598 57.651 56.400 -0.578 0.000 0.819 61 E CB -0.511 28.595 29.700 -0.990 0.000 0.738 61 E HN 0.416 nan 8.360 nan 0.000 0.478 62 N N 0.539 119.143 118.700 -0.161 0.000 2.197 62 N HA -0.077 4.680 4.740 0.029 0.000 0.184 62 N C 1.555 177.080 175.510 0.025 0.000 1.030 62 N CA 0.880 53.909 53.050 -0.035 0.000 0.851 62 N CB -0.333 38.165 38.487 0.017 0.000 1.003 62 N HN 0.077 nan 8.380 nan 0.000 0.430 63 N N 0.795 119.530 118.700 0.058 0.000 2.036 63 N HA -0.183 4.574 4.740 0.029 0.000 0.195 63 N C 1.586 177.122 175.510 0.044 0.000 1.037 63 N CA 1.153 54.221 53.050 0.031 0.000 0.855 63 N CB -0.203 38.325 38.487 0.068 0.000 1.033 63 N HN 0.149 nan 8.380 nan 0.000 0.423 64 M N 0.443 120.179 119.600 0.225 0.000 2.346 64 M HA -0.086 4.412 4.480 0.029 0.000 0.263 64 M C 2.024 178.382 176.300 0.097 0.000 1.064 64 M CA 1.234 56.653 55.300 0.199 0.000 1.083 64 M CB -0.413 32.327 32.600 0.232 0.000 1.399 64 M HN 0.082 nan 8.290 nan 0.000 0.435 65 S N -0.935 114.796 115.700 0.051 0.000 2.427 65 S HA -0.000 4.487 4.470 0.029 0.000 0.224 65 S C 1.586 176.224 174.600 0.064 0.000 1.047 65 S CA 0.810 59.053 58.200 0.071 0.000 0.953 65 S CB -0.111 63.152 63.200 0.105 0.000 0.824 65 S HN 0.577 nan 8.310 nan 0.000 0.502 66 E N 0.681 120.898 120.200 0.029 0.000 2.017 66 E HA -0.122 4.245 4.350 0.029 0.000 0.193 66 E C 1.722 178.335 176.600 0.022 0.000 0.997 66 E CA 1.680 58.103 56.400 0.039 0.000 0.804 66 E CB -0.678 29.072 29.700 0.082 0.000 0.757 66 E HN 0.710 nan 8.360 nan 0.000 0.448 67 Y N 1.195 121.318 120.300 -0.294 0.000 2.096 67 Y HA -0.335 4.229 4.550 0.024 0.000 0.276 67 Y C 1.890 177.817 175.900 0.045 0.000 1.209 67 Y CA 1.572 59.590 58.100 -0.136 0.000 1.137 67 Y CB -0.144 38.247 38.460 -0.115 0.000 0.956 67 Y HN 0.007 nan 8.280 nan 0.000 0.506 68 L N -0.787 120.381 121.223 -0.092 0.000 2.201 68 L HA -0.205 4.152 4.340 0.029 0.000 0.212 68 L C 2.316 179.193 176.870 0.012 0.000 1.105 68 L CA 1.513 56.303 54.840 -0.083 0.000 0.775 68 L CB -0.605 41.456 42.059 0.003 0.000 0.913 68 L HN 0.272 nan 8.230 nan 0.000 0.440 69 T N -0.906 113.665 114.554 0.029 0.000 2.777 69 T HA -0.122 4.245 4.350 0.029 0.000 0.266 69 T C 0.989 175.703 174.700 0.023 0.000 1.040 69 T CA 1.105 63.232 62.100 0.044 0.000 1.141 69 T CB -0.051 68.859 68.868 0.069 0.000 0.868 69 T HN 0.179 nan 8.240 nan 0.000 0.444 70 N N 0.754 119.472 118.700 0.029 0.000 3.357 70 N HA 0.181 4.938 4.740 0.029 0.000 0.206 70 N C -3.252 172.304 175.510 0.077 0.000 1.458 70 N CA -0.816 52.253 53.050 0.031 0.000 0.776 70 N CB 1.463 39.983 38.487 0.056 0.000 1.626 70 N HN -0.015 nan 8.380 nan 0.000 0.644 74 Y N 1.390 121.799 120.300 0.182 0.000 2.200 74 Y HA 0.218 4.778 4.550 0.017 0.000 0.290 74 Y C 0.240 176.253 175.900 0.188 0.000 1.137 74 Y CA 1.940 60.173 58.100 0.221 0.000 1.163 74 Y CB 0.416 39.097 38.460 0.369 0.000 0.988 74 Y HN 0.064 nan 8.280 nan 0.000 0.518 75 I N 2.253 123.023 120.570 0.335 0.000 2.750 75 I HA 0.276 4.464 4.170 0.029 0.000 0.279 75 I C -2.656 173.566 176.117 0.175 0.000 1.206 75 I CA -2.027 59.400 61.300 0.213 0.000 1.101 75 I CB 1.106 39.257 38.000 0.253 0.000 1.431 75 I HN -0.115 nan 8.210 nan 0.000 0.551 76 P HA 0.153 nan 4.420 nan 0.000 0.265 76 P C 0.852 178.200 177.300 0.081 0.000 1.222 76 P CA 0.828 63.981 63.100 0.088 0.000 0.767 76 P CB 1.245 32.978 31.700 0.055 0.000 0.801 77 G N 2.144 111.000 108.800 0.095 0.000 3.006 77 G HA2 -0.175 3.803 3.960 0.029 0.000 0.195 77 G HA3 -0.175 3.803 3.960 0.029 0.000 0.195 77 G C 0.351 175.319 174.900 0.114 0.000 1.034 77 G CA 0.023 45.175 45.100 0.087 0.000 0.807 77 G HN 0.734 nan 8.290 nan 0.000 0.469 78 T N 2.018 116.665 114.554 0.154 0.000 2.905 78 T HA 0.321 4.688 4.350 0.029 0.000 0.299 78 T C 1.587 176.390 174.700 0.172 0.000 1.024 78 T CA 1.305 63.522 62.100 0.196 0.000 1.151 78 T CB 0.487 69.525 68.868 0.284 0.000 0.987 78 T HN 0.606 nan 8.240 nan 0.000 0.535 79 K N 4.370 124.876 120.400 0.176 0.000 2.522 79 K HA 0.149 4.486 4.320 0.029 0.000 0.194 79 K C 0.811 177.501 176.600 0.150 0.000 1.026 79 K CA -0.143 56.229 56.287 0.140 0.000 1.119 79 K CB -0.108 32.466 32.500 0.124 0.000 0.856 79 K HN 0.566 nan 8.250 nan 0.000 0.513 80 M N 2.436 122.152 119.600 0.194 0.000 2.292 80 M HA 0.109 4.607 4.480 0.029 0.000 0.342 80 M C -0.590 175.811 176.300 0.168 0.000 1.538 80 M CA 0.005 55.421 55.300 0.195 0.000 1.163 80 M CB 0.588 33.342 32.600 0.256 0.000 1.823 80 M HN 0.280 nan 8.290 nan 0.000 0.462 81 A N 6.883 129.790 122.820 0.147 0.000 2.798 81 A HA 0.494 4.832 4.320 0.029 0.000 0.316 81 A C -1.113 176.597 177.584 0.210 0.000 1.506 81 A CA -0.246 51.869 52.037 0.130 0.000 1.162 81 A CB -0.518 18.534 19.000 0.086 0.000 1.138 81 A HN 0.846 nan 8.150 nan 0.000 0.532 82 F N 1.166 121.112 119.950 -0.006 0.000 2.670 82 F HA 0.463 5.006 4.527 0.026 0.000 0.332 82 F C 0.880 176.653 175.800 -0.046 0.000 1.179 82 F CA -0.087 57.891 58.000 -0.035 0.000 1.076 82 F CB 0.975 39.943 39.000 -0.055 0.000 1.322 82 F HN 0.413 nan 8.300 nan 0.000 0.515 83 G N 2.647 111.087 108.800 -0.600 0.000 2.422 83 G HA2 0.359 4.336 3.960 0.029 0.000 0.218 83 G HA3 0.359 4.336 3.960 0.029 0.000 0.218 83 G C 0.731 175.368 174.900 -0.437 0.000 1.140 83 G CA 0.820 45.667 45.100 -0.423 0.000 0.775 83 G HN 1.682 nan 8.290 nan 0.000 0.545 84 G N -1.415 106.837 108.800 -0.913 0.000 2.318 84 G HA2 0.096 4.073 3.960 0.029 0.000 0.367 84 G HA3 0.096 4.073 3.960 0.029 0.000 0.367 84 G C -1.367 173.413 174.900 -0.200 0.000 1.260 84 G CA -0.549 44.423 45.100 -0.213 0.000 1.055 84 G HN 0.615 nan 8.290 nan 0.000 0.484 85 L N 0.702 121.970 121.223 0.075 0.000 2.406 85 L HA 0.429 4.786 4.340 0.029 0.000 0.270 85 L C 1.172 178.064 176.870 0.036 0.000 0.982 85 L CA -0.796 54.094 54.840 0.083 0.000 0.843 85 L CB 1.833 43.998 42.059 0.178 0.000 1.225 85 L HN 0.763 nan 8.230 nan 0.000 0.412 86 K N 1.408 121.809 120.400 0.003 0.000 2.148 86 K HA -0.065 4.273 4.320 0.029 0.000 0.204 86 K C 0.092 176.704 176.600 0.022 0.000 1.050 86 K CA 1.072 57.361 56.287 0.003 0.000 0.942 86 K CB -0.005 32.488 32.500 -0.012 0.000 0.724 86 K HN 0.296 nan 8.250 nan 0.000 0.446 87 K N 1.192 121.609 120.400 0.028 0.000 2.201 87 K HA 0.076 4.413 4.320 0.029 0.000 0.278 87 K C 0.569 177.198 176.600 0.048 0.000 1.027 87 K CA -0.196 56.110 56.287 0.032 0.000 0.909 87 K CB 1.492 34.007 32.500 0.025 0.000 1.062 87 K HN 0.029 nan 8.250 nan 0.000 0.465 88 E N 3.275 123.500 120.200 0.043 0.000 2.038 88 E HA -0.301 4.067 4.350 0.029 0.000 0.195 88 E C 1.452 178.080 176.600 0.047 0.000 1.000 88 E CA 1.813 58.245 56.400 0.053 0.000 0.803 88 E CB 0.189 29.909 29.700 0.034 0.000 0.750 88 E HN 0.580 nan 8.360 nan 0.000 0.448 89 K N 0.463 120.876 120.400 0.022 0.000 2.059 89 K HA -0.231 4.106 4.320 0.029 0.000 0.212 89 K C 1.654 178.274 176.600 0.034 0.000 1.050 89 K CA 2.115 58.407 56.287 0.008 0.000 0.927 89 K CB -0.286 32.214 32.500 0.000 0.000 0.714 89 K HN 0.050 nan 8.250 nan 0.000 0.447 90 D N 0.590 121.019 120.400 0.050 0.000 2.144 90 D HA -0.089 4.569 4.640 0.029 0.000 0.200 90 D C 2.209 178.571 176.300 0.104 0.000 0.978 90 D CA 0.894 54.934 54.000 0.067 0.000 0.833 90 D CB -0.011 40.825 40.800 0.059 0.000 0.961 90 D HN 0.335 nan 8.370 nan 0.000 0.470 91 R N 0.755 121.325 120.500 0.117 0.000 2.070 91 R HA -0.082 4.276 4.340 0.029 0.000 0.233 91 R C 2.032 178.485 176.300 0.255 0.000 1.137 91 R CA 0.748 56.948 56.100 0.166 0.000 0.945 91 R CB -0.462 29.936 30.300 0.163 0.000 0.845 91 R HN 0.150 nan 8.270 nan 0.000 0.430 92 N N 1.192 120.037 118.700 0.242 0.000 2.021 92 N HA -0.190 4.568 4.740 0.029 0.000 0.198 92 N C 1.382 177.033 175.510 0.235 0.000 1.041 92 N CA 1.705 54.893 53.050 0.230 0.000 0.862 92 N CB -0.712 37.690 38.487 -0.142 0.000 1.048 92 N HN 0.173 nan 8.380 nan 0.000 0.427 93 D N 0.564 121.043 120.400 0.131 0.000 2.108 93 D HA -0.149 4.508 4.640 0.029 0.000 0.190 93 D C 2.088 178.501 176.300 0.188 0.000 0.995 93 D CA 0.701 54.775 54.000 0.123 0.000 0.834 93 D CB -0.695 40.152 40.800 0.078 0.000 0.967 93 D HN 0.120 nan 8.370 nan 0.000 0.446 94 L N 0.832 122.169 121.223 0.190 0.000 2.012 94 L HA -0.129 4.229 4.340 0.029 0.000 0.210 94 L C 2.225 179.253 176.870 0.264 0.000 1.073 94 L CA 1.441 56.429 54.840 0.248 0.000 0.748 94 L CB -0.690 41.493 42.059 0.207 0.000 0.891 94 L HN 0.096 nan 8.230 nan 0.000 0.431 95 I N -0.727 119.974 120.570 0.218 0.000 2.248 95 I HA -0.375 3.812 4.170 0.029 0.000 0.248 95 I C 2.176 178.335 176.117 0.069 0.000 1.107 95 I CA 1.867 63.234 61.300 0.110 0.000 1.373 95 I CB -0.712 37.252 38.000 -0.060 0.000 1.055 95 I HN 0.376 nan 8.210 nan 0.000 0.418 96 T N -0.263 114.414 114.554 0.204 0.000 2.746 96 T HA -0.257 4.111 4.350 0.029 0.000 0.267 96 T C 1.751 176.480 174.700 0.048 0.000 1.039 96 T CA 1.480 63.660 62.100 0.134 0.000 1.142 96 T CB -0.544 68.418 68.868 0.157 0.000 0.866 96 T HN 0.344 nan 8.240 nan 0.000 0.444 97 Y N 1.836 122.154 120.300 0.029 0.000 2.128 97 Y HA -0.091 4.476 4.550 0.028 0.000 0.284 97 Y C 2.022 177.889 175.900 -0.054 0.000 1.154 97 Y CA 1.042 59.136 58.100 -0.010 0.000 1.149 97 Y CB -0.631 37.835 38.460 0.009 0.000 0.976 97 Y HN 0.114 nan 8.280 nan 0.000 0.505 98 L N 0.266 121.422 121.223 -0.112 0.000 2.056 98 L HA -0.223 4.135 4.340 0.029 0.000 0.207 98 L C 2.690 179.480 176.870 -0.134 0.000 1.078 98 L CA 1.632 56.368 54.840 -0.173 0.000 0.749 98 L CB -0.682 41.414 42.059 0.062 0.000 0.901 98 L HN 0.139 nan 8.230 nan 0.000 0.433 99 K N 0.566 120.873 120.400 -0.156 0.000 2.049 99 K HA -0.312 4.025 4.320 0.029 0.000 0.219 99 K C 2.135 178.615 176.600 -0.200 0.000 1.056 99 K CA 2.012 58.133 56.287 -0.276 0.000 0.946 99 K CB -0.083 32.277 32.500 -0.233 0.000 0.723 99 K HN 0.221 nan 8.250 nan 0.000 0.453 100 K N -0.587 119.677 120.400 -0.228 0.000 1.968 100 K HA -0.107 4.231 4.320 0.029 0.000 0.215 100 K C 2.210 178.650 176.600 -0.268 0.000 1.040 100 K CA 1.245 57.399 56.287 -0.223 0.000 0.959 100 K CB -0.321 32.052 32.500 -0.213 0.000 0.740 100 K HN 0.271 nan 8.250 nan 0.000 0.443 101 A N 1.068 123.609 122.820 -0.465 0.000 1.908 101 A HA -0.162 4.176 4.320 0.029 0.000 0.218 101 A C 2.075 179.493 177.584 -0.277 0.000 1.181 101 A CA 2.502 54.307 52.037 -0.385 0.000 0.627 101 A CB -1.276 17.430 19.000 -0.492 0.000 0.818 101 A HN 0.637 nan 8.150 nan 0.000 0.445 102 T N -2.131 112.229 114.554 -0.323 0.000 3.139 102 T HA -0.023 4.344 4.350 0.029 0.000 0.267 102 T C 0.786 175.090 174.700 -0.660 0.000 1.164 102 T CA 0.856 62.734 62.100 -0.369 0.000 1.075 102 T CB -0.252 68.435 68.868 -0.300 0.000 0.904 102 T HN 0.360 nan 8.240 nan 0.000 0.540 103 E N 0.000 119.974 120.200 -0.377 0.000 2.725 103 E HA 0.000 4.367 4.350 0.029 0.000 0.291 103 E CA 0.000 56.235 56.400 -0.275 0.000 0.976 103 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440