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 1az5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFHLWKRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVXXX DATA SEQUENCE XGFINTKEYK NVEVEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.200 177.300 -0.167 0.000 1.155 1 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 1 P CB 0.000 31.589 31.700 -0.185 0.000 0.726 2 Q N -1.050 118.603 119.800 -0.246 0.000 2.458 2 Q HA 0.195 nan 4.340 nan 0.000 0.282 2 Q C -1.283 174.443 176.000 -0.456 0.000 1.106 2 Q CA -0.482 55.161 55.803 -0.266 0.000 0.814 2 Q CB 1.478 30.071 28.738 -0.242 0.000 1.425 2 Q HN 0.001 8.117 8.270 -0.258 0.000 0.437 3 F N 0.620 120.426 119.950 -0.240 0.000 2.467 3 F HA 0.238 nan 4.527 nan 0.000 0.336 3 F C -0.222 175.414 175.800 -0.274 0.000 1.123 3 F CA -0.528 57.359 58.000 -0.188 0.000 0.964 3 F CB 1.647 40.600 39.000 -0.079 0.000 1.136 3 F HN 0.047 8.353 8.300 0.009 0.000 0.447 4 H N 2.708 121.917 119.070 0.232 0.000 2.505 4 H HA 0.265 nan 4.556 nan 0.000 0.355 4 H C 0.272 175.663 175.328 0.104 0.000 1.179 4 H CA -0.834 55.297 56.048 0.139 0.000 1.343 4 H CB 1.388 31.267 29.762 0.195 0.000 1.501 4 H HN 0.235 8.599 8.280 0.141 0.000 0.569 5 L N 0.345 121.592 121.223 0.039 0.000 2.928 5 L HA 0.128 nan 4.340 nan 0.000 0.246 5 L C 0.276 177.106 176.870 -0.067 0.000 1.239 5 L CA -0.121 54.695 54.840 -0.040 0.000 1.035 5 L CB -0.458 41.543 42.059 -0.097 0.000 1.360 5 L HN 0.469 8.665 8.230 -0.057 0.000 0.529 6 W N -1.079 120.282 121.300 0.102 0.000 2.388 6 W HA -0.229 nan 4.660 nan 0.000 0.294 6 W C 0.402 176.951 176.519 0.050 0.000 1.212 6 W CA 0.931 58.315 57.345 0.064 0.000 1.271 6 W CB 0.055 29.551 29.460 0.060 0.000 1.126 6 W HN -0.301 7.958 8.180 0.242 0.066 0.535 7 K N -1.622 118.942 120.400 0.273 0.000 2.118 7 K HA 0.160 nan 4.320 nan 0.000 0.254 7 K C -0.567 176.084 176.600 0.086 0.000 0.961 7 K CA -0.997 55.385 56.287 0.159 0.000 0.876 7 K CB 1.289 33.876 32.500 0.144 0.000 1.077 7 K HN -0.455 7.972 8.250 0.295 0.000 0.440 8 R N 0.653 121.180 120.500 0.045 0.000 2.538 8 R HA 0.056 nan 4.340 nan 0.000 0.282 8 R C -1.234 175.045 176.300 -0.034 0.000 1.009 8 R CA -1.417 54.682 56.100 -0.001 0.000 1.063 8 R CB -0.602 29.693 30.300 -0.009 0.000 0.945 8 R HN 0.386 8.688 8.270 0.052 0.000 0.414 9 P HA 0.103 nan 4.420 nan 0.000 0.252 9 P C -1.937 175.227 177.300 -0.226 0.000 1.727 9 P CA -0.287 62.688 63.100 -0.209 0.000 1.134 9 P CB -0.787 30.729 31.700 -0.307 0.000 1.876 10 V N 4.663 124.486 119.914 -0.153 0.000 2.370 10 V HA 0.596 nan 4.120 nan 0.000 0.279 10 V C -0.727 175.287 176.094 -0.133 0.000 1.029 10 V CA -0.540 61.676 62.300 -0.140 0.000 0.870 10 V CB 0.686 32.459 31.823 -0.082 0.000 0.984 10 V HN -0.356 7.741 8.190 -0.100 0.033 0.451 11 V N 2.396 122.206 119.914 -0.173 0.000 3.155 11 V HA 0.723 nan 4.120 nan 0.000 0.313 11 V C -1.389 174.627 176.094 -0.129 0.000 1.162 11 V CA -2.986 59.244 62.300 -0.117 0.000 1.048 11 V CB 3.359 35.117 31.823 -0.109 0.000 1.092 11 V HN 0.625 8.680 8.190 -0.225 0.000 0.447 12 T N 2.001 116.508 114.554 -0.078 0.000 2.795 12 T HA 0.725 nan 4.350 nan 0.000 0.282 12 T C -1.480 173.177 174.700 -0.073 0.000 0.980 12 T CA -0.738 61.322 62.100 -0.066 0.000 1.012 12 T CB 0.276 69.132 68.868 -0.021 0.000 0.936 12 T HN 0.045 8.259 8.240 -0.043 0.000 0.457 13 A N 4.692 127.482 122.820 -0.050 0.000 2.423 13 A HA 0.780 nan 4.320 nan 0.000 0.304 13 A C -2.316 175.397 177.584 0.215 0.000 1.104 13 A CA -1.642 50.406 52.037 0.018 0.000 0.757 13 A CB 3.451 22.425 19.000 -0.043 0.000 1.313 13 A HN 0.873 8.992 8.150 -0.052 0.000 0.423 14 H N -0.538 118.557 119.070 0.041 0.000 2.539 14 H HA 0.623 nan 4.556 nan 0.000 0.332 14 H C -1.433 173.929 175.328 0.056 0.000 1.031 14 H CA -2.303 53.765 56.048 0.033 0.000 1.206 14 H CB 1.940 31.717 29.762 0.025 0.000 1.446 14 H HN 0.446 8.840 8.280 0.191 0.000 0.496 15 I N 4.295 124.943 120.570 0.130 0.000 2.354 15 I HA 0.101 nan 4.170 nan 0.000 0.286 15 I C -0.129 175.998 176.117 0.017 0.000 1.007 15 I CA -0.269 61.083 61.300 0.087 0.000 1.167 15 I CB 0.892 38.943 38.000 0.085 0.000 1.320 15 I HN 0.802 8.955 8.210 0.072 0.101 0.458 16 E N 7.911 128.123 120.200 0.020 0.000 2.586 16 E HA -0.404 nan 4.350 nan 0.000 0.259 16 E C -0.024 176.559 176.600 -0.028 0.000 1.107 16 E CA 1.174 57.568 56.400 -0.011 0.000 0.754 16 E CB -2.504 27.169 29.700 -0.045 0.000 1.335 16 E HN 1.095 9.482 8.360 0.044 0.000 0.411 17 G N -6.190 102.598 108.800 -0.020 0.000 2.179 17 G HA2 -0.447 nan 3.960 nan 0.000 0.260 17 G HA3 -0.447 nan 3.960 nan 0.000 0.260 17 G C -0.464 174.280 174.900 -0.260 0.000 0.977 17 G CA 0.016 45.054 45.100 -0.103 0.000 0.641 17 G HN 0.431 8.724 8.290 0.036 0.019 0.533 18 Q N 0.993 120.680 119.800 -0.188 0.000 2.314 18 Q HA 0.364 nan 4.340 nan 0.000 0.259 18 Q C -2.181 173.703 176.000 -0.193 0.000 0.951 18 Q CA -3.436 52.253 55.803 -0.191 0.000 0.909 18 Q CB 0.643 29.320 28.738 -0.103 0.000 1.236 18 Q HN -0.415 7.605 8.270 -0.104 0.188 0.444 19 P HA 0.320 nan 4.420 nan 0.000 0.276 19 P C -1.640 175.665 177.300 0.008 0.000 1.230 19 P CA 0.215 63.292 63.100 -0.038 0.000 0.776 19 P CB 0.544 32.233 31.700 -0.017 0.000 0.888 20 V N 2.456 122.393 119.914 0.039 0.000 3.048 20 V HA 0.304 nan 4.120 nan 0.000 0.303 20 V C -2.510 173.551 176.094 -0.055 0.000 1.214 20 V CA -1.980 60.312 62.300 -0.013 0.000 0.984 20 V CB 4.139 35.955 31.823 -0.013 0.000 1.054 20 V HN 0.528 8.774 8.190 0.093 0.000 0.430 21 E N 5.713 125.870 120.200 -0.072 0.000 2.174 21 E HA 0.729 nan 4.350 nan 0.000 0.282 21 E C -1.361 175.139 176.600 -0.167 0.000 0.992 21 E CA -0.350 55.985 56.400 -0.109 0.000 0.803 21 E CB 1.866 31.525 29.700 -0.069 0.000 1.090 21 E HN 0.162 8.490 8.360 -0.052 0.000 0.396 22 V N -1.381 118.367 119.914 -0.277 0.000 3.001 22 V HA 0.846 nan 4.120 nan 0.000 0.314 22 V C -2.134 173.797 176.094 -0.271 0.000 1.099 22 V CA -3.229 58.865 62.300 -0.344 0.000 0.989 22 V CB 3.056 34.400 31.823 -0.800 0.000 1.040 22 V HN 0.749 8.766 8.190 -0.289 0.000 0.434 23 L N 1.818 122.937 121.223 -0.174 0.000 2.275 23 L HA 0.700 nan 4.340 nan 0.000 0.288 23 L C -1.426 175.394 176.870 -0.084 0.000 1.046 23 L CA -1.512 53.255 54.840 -0.121 0.000 0.805 23 L CB 2.457 44.476 42.059 -0.066 0.000 1.193 23 L HN 0.361 8.511 8.230 -0.133 0.000 0.426 24 L N 7.121 128.275 121.223 -0.114 0.000 2.385 24 L HA 0.117 nan 4.340 nan 0.000 0.285 24 L C -0.980 175.868 176.870 -0.036 0.000 1.125 24 L CA -0.166 54.641 54.840 -0.055 0.000 0.890 24 L CB -1.226 40.742 42.059 -0.152 0.000 1.251 24 L HN 0.284 8.410 8.230 -0.173 0.000 0.445 25 D N 4.982 125.389 120.400 0.013 0.000 2.427 25 D HA 0.251 nan 4.640 nan 0.000 0.226 25 D C 0.839 177.144 176.300 0.008 0.000 1.076 25 D CA -1.009 52.993 54.000 0.004 0.000 0.849 25 D CB 1.986 42.796 40.800 0.016 0.000 1.052 25 D HN 0.174 8.579 8.370 0.059 0.000 0.515 26 T N 1.450 116.002 114.554 -0.004 0.000 3.072 26 T HA 0.043 nan 4.350 nan 0.000 0.266 26 T C 0.932 175.629 174.700 -0.004 0.000 1.127 26 T CA 1.283 63.382 62.100 -0.002 0.000 1.107 26 T CB -0.378 68.485 68.868 -0.007 0.000 0.910 26 T HN 0.472 8.703 8.240 -0.014 0.000 0.513 27 G N 1.281 110.078 108.800 -0.006 0.000 2.813 27 G HA2 0.009 nan 3.960 nan 0.000 0.209 27 G HA3 0.009 nan 3.960 nan 0.000 0.209 27 G C -1.306 173.594 174.900 -0.001 0.000 1.150 27 G CA -0.226 44.870 45.100 -0.006 0.000 0.785 27 G HN -0.202 8.271 8.290 -0.007 -0.188 0.535 28 A N 0.215 123.038 122.820 0.006 0.000 2.317 28 A HA 0.353 nan 4.320 nan 0.000 0.327 28 A C -0.603 176.986 177.584 0.007 0.000 1.178 28 A CA -1.375 50.667 52.037 0.010 0.000 0.817 28 A CB 1.731 20.744 19.000 0.020 0.000 1.189 28 A HN -0.696 7.299 8.150 0.008 0.160 0.489 29 D N 2.475 122.878 120.400 0.004 0.000 2.183 29 D HA -0.131 nan 4.640 nan 0.000 0.205 29 D C -0.070 176.228 176.300 -0.004 0.000 0.962 29 D CA 2.461 56.461 54.000 -0.001 0.000 0.849 29 D CB 0.388 41.187 40.800 -0.002 0.000 0.978 29 D HN 0.568 8.941 8.370 0.004 0.000 0.488 30 D N -2.669 117.731 120.400 0.000 0.000 2.553 30 D HA 0.211 nan 4.640 nan 0.000 0.249 30 D C -1.074 175.230 176.300 0.007 0.000 1.062 30 D CA -1.067 52.931 54.000 -0.004 0.000 1.085 30 D CB 2.730 43.530 40.800 0.000 0.000 1.350 30 D HN -0.485 7.889 8.370 0.006 0.000 0.575 31 S N -0.859 114.840 115.700 -0.001 0.000 2.473 31 S HA 0.485 nan 4.470 nan 0.000 0.307 31 S C -1.774 172.860 174.600 0.056 0.000 1.094 31 S CA -0.309 57.910 58.200 0.031 0.000 1.070 31 S CB 2.549 65.714 63.200 -0.058 0.000 1.019 31 S HN 0.281 8.596 8.310 -0.016 -0.014 0.480 32 I N 4.208 124.831 120.570 0.089 0.000 2.619 32 I HA 0.822 nan 4.170 nan 0.000 0.292 32 I C -2.981 173.194 176.117 0.098 0.000 1.100 32 I CA -1.060 60.287 61.300 0.079 0.000 1.043 32 I CB 3.463 41.493 38.000 0.050 0.000 1.239 32 I HN -0.220 8.055 8.210 0.110 0.000 0.420 33 V N 7.290 127.257 119.914 0.088 0.000 3.114 33 V HA 0.751 nan 4.120 nan 0.000 0.308 33 V C -2.511 173.608 176.094 0.042 0.000 1.168 33 V CA -1.449 60.898 62.300 0.078 0.000 1.015 33 V CB 4.928 36.825 31.823 0.123 0.000 1.050 33 V HN 0.412 8.650 8.190 0.080 0.000 0.433 34 T N 3.806 118.374 114.554 0.023 0.000 2.865 34 T HA 0.495 nan 4.350 nan 0.000 0.294 34 T C -0.941 173.757 174.700 -0.003 0.000 1.119 34 T CA -1.660 60.444 62.100 0.008 0.000 1.007 34 T CB 1.507 70.378 68.868 0.004 0.000 1.225 34 T HN 0.540 9.094 8.240 0.020 -0.302 0.515 35 G N 1.546 110.340 108.800 -0.010 0.000 2.157 35 G HA2 -0.150 nan 3.960 nan 0.000 0.239 35 G HA3 -0.150 nan 3.960 nan 0.000 0.239 35 G C -0.964 173.921 174.900 -0.024 0.000 0.982 35 G CA 0.145 45.235 45.100 -0.015 0.000 0.650 35 G HN 0.382 8.666 8.290 -0.009 0.000 0.527 36 I N -6.686 113.866 120.570 -0.031 0.000 2.892 36 I HA 0.601 nan 4.170 nan 0.000 0.306 36 I C -2.022 174.055 176.117 -0.066 0.000 1.078 36 I CA -2.542 58.728 61.300 -0.050 0.000 1.032 36 I CB 2.665 40.632 38.000 -0.054 0.000 1.229 36 I HN -0.844 7.312 8.210 -0.026 0.038 0.435 37 E N 2.152 122.305 120.200 -0.078 0.000 2.207 37 E HA 0.239 nan 4.350 nan 0.000 0.250 37 E C -1.534 174.986 176.600 -0.134 0.000 0.890 37 E CA -0.908 55.444 56.400 -0.079 0.000 0.749 37 E CB 0.481 30.160 29.700 -0.036 0.000 1.193 37 E HN 0.201 8.896 8.360 -0.074 -0.380 0.423 38 L N 2.490 123.547 121.223 -0.277 0.000 2.592 38 L HA 0.263 nan 4.340 nan 0.000 0.227 38 L C 0.110 176.854 176.870 -0.211 0.000 1.127 38 L CA -0.459 54.106 54.840 -0.458 0.000 0.884 38 L CB 0.350 41.733 42.059 -1.126 0.000 1.065 38 L HN 0.693 8.750 8.230 -0.289 0.000 0.457 39 G N -0.796 108.027 108.800 0.038 0.000 2.525 39 G HA2 -0.153 nan 3.960 nan 0.000 0.685 39 G HA3 -0.153 nan 3.960 nan 0.000 0.685 39 G C -2.809 172.371 174.900 0.467 0.000 1.290 39 G CA -0.837 44.402 45.100 0.231 0.000 0.915 39 G HN -0.711 7.768 8.290 0.015 -0.180 0.548 40 P HA -0.069 nan 4.420 nan 0.000 0.240 40 P C -0.953 176.456 177.300 0.182 0.000 1.190 40 P CA 0.850 64.140 63.100 0.317 0.000 0.781 40 P CB 0.573 32.378 31.700 0.176 0.000 0.931 41 H N 1.910 121.093 119.070 0.189 0.000 2.788 41 H HA 0.146 nan 4.556 nan 0.000 0.254 41 H C -1.636 173.680 175.328 -0.020 0.000 1.541 41 H CA -0.128 55.937 56.048 0.028 0.000 1.295 41 H CB -1.302 28.508 29.762 0.080 0.000 1.592 41 H HN 0.044 8.566 8.280 0.497 0.057 0.545 42 Y N -2.300 117.870 120.300 -0.216 0.000 2.644 42 Y HA 0.443 nan 4.550 nan 0.000 0.338 42 Y C -1.684 174.037 175.900 -0.298 0.000 1.119 42 Y CA -2.799 55.024 58.100 -0.461 0.000 1.060 42 Y CB 1.532 39.423 38.460 -0.949 0.000 1.294 42 Y HN -0.770 6.949 8.280 -0.935 0.000 0.472 43 T N 3.777 118.283 114.554 -0.080 0.000 2.772 43 T HA 0.489 nan 4.350 nan 0.000 0.288 43 T C -1.942 172.814 174.700 0.093 0.000 0.994 43 T CA -2.342 59.724 62.100 -0.057 0.000 0.951 43 T CB -0.337 68.499 68.868 -0.054 0.000 0.933 43 T HN 0.426 8.617 8.240 -0.081 0.000 0.447 44 P HA 0.107 nan 4.420 nan 0.000 0.267 44 P C -1.483 175.844 177.300 0.045 0.000 1.205 44 P CA -0.121 63.063 63.100 0.140 0.000 0.765 44 P CB 0.621 32.393 31.700 0.120 0.000 0.828 45 K N 3.176 123.590 120.400 0.022 0.000 2.443 45 K HA 0.405 nan 4.320 nan 0.000 0.251 45 K C -1.568 175.033 176.600 0.003 0.000 0.972 45 K CA -1.232 55.059 56.287 0.007 0.000 0.833 45 K CB 4.730 37.231 32.500 0.001 0.000 1.317 45 K HN 0.565 8.717 8.250 0.015 0.107 0.441 46 I N 1.609 122.180 120.570 0.002 0.000 2.447 46 I HA 0.617 nan 4.170 nan 0.000 0.287 46 I C -1.030 175.088 176.117 0.001 0.000 1.023 46 I CA -0.842 60.458 61.300 0.001 0.000 1.083 46 I CB 1.374 39.374 38.000 0.001 0.000 1.245 46 I HN -0.024 8.187 8.210 0.001 0.000 0.434 53 F N 1.695 121.645 119.950 0.000 0.000 2.291 53 F HA 0.598 nan 4.527 nan 0.000 0.368 53 F C -0.636 175.164 175.800 -0.000 0.000 1.085 53 F CA -1.352 56.648 58.000 0.000 0.000 1.165 53 F CB 0.075 39.075 39.000 -0.000 0.000 1.429 53 F HN -0.250 8.050 8.300 0.000 0.000 0.503 54 I N -0.586 119.984 120.570 -0.000 0.000 2.934 54 I HA 0.357 nan 4.170 nan 0.000 0.315 54 I C -1.526 174.589 176.117 -0.003 0.000 0.997 54 I CA -1.938 59.361 61.300 -0.002 0.000 1.184 54 I CB 2.541 40.540 38.000 -0.001 0.000 1.400 54 I HN 0.747 8.958 8.210 0.000 0.000 0.549 55 N N 0.959 119.655 118.700 -0.007 0.000 2.426 55 N HA 0.461 nan 4.740 nan 0.000 0.275 55 N C -0.881 174.615 175.510 -0.022 0.000 1.019 55 N CA -0.388 52.656 53.050 -0.010 0.000 0.941 55 N CB 1.730 40.212 38.487 -0.009 0.000 1.123 55 N HN -0.067 8.308 8.380 -0.007 0.000 0.486 56 T N 0.051 114.590 114.554 -0.026 0.000 2.907 56 T HA 0.693 nan 4.350 nan 0.000 0.290 56 T C -1.287 173.360 174.700 -0.087 0.000 1.066 56 T CA -1.825 60.249 62.100 -0.042 0.000 1.012 56 T CB 3.290 72.150 68.868 -0.012 0.000 1.184 56 T HN 0.770 8.894 8.240 -0.017 0.106 0.522 57 K N -0.141 120.174 120.400 -0.141 0.000 2.358 57 K HA 0.492 nan 4.320 nan 0.000 0.260 57 K C -1.982 174.501 176.600 -0.195 0.000 0.956 57 K CA -1.012 55.087 56.287 -0.313 0.000 0.834 57 K CB 2.445 34.519 32.500 -0.710 0.000 1.102 57 K HN 0.236 8.440 8.250 -0.077 0.000 0.431 58 E N 4.999 125.098 120.200 -0.168 0.000 2.174 58 E HA 0.484 nan 4.350 nan 0.000 0.282 58 E C -1.227 175.237 176.600 -0.227 0.000 0.992 58 E CA -1.191 55.150 56.400 -0.098 0.000 0.803 58 E CB 2.376 32.060 29.700 -0.027 0.000 1.090 58 E HN 0.355 8.559 8.360 -0.077 0.110 0.396 59 Y N 7.131 127.485 120.300 0.089 0.000 2.393 59 Y HA 0.248 nan 4.550 nan 0.000 0.341 59 Y C -1.654 174.280 175.900 0.056 0.000 0.988 59 Y CA -0.917 57.241 58.100 0.096 0.000 1.078 59 Y CB 2.496 41.007 38.460 0.086 0.000 1.203 59 Y HN 0.829 9.258 8.280 0.247 0.000 0.453 60 K N 1.315 121.824 120.400 0.181 0.000 2.267 60 K HA 0.180 nan 4.320 nan 0.000 0.246 60 K C -0.881 175.776 176.600 0.094 0.000 0.954 60 K CA -1.128 55.221 56.287 0.104 0.000 0.824 60 K CB 1.298 33.838 32.500 0.067 0.000 1.167 60 K HN 0.107 8.478 8.250 0.201 0.000 0.431 61 N N -0.035 118.698 118.700 0.056 0.000 2.776 61 N HA -0.368 nan 4.740 nan 0.000 0.249 61 N C -0.601 174.933 175.510 0.041 0.000 1.111 61 N CA 0.581 53.654 53.050 0.039 0.000 0.711 61 N CB -0.727 37.781 38.487 0.035 0.000 1.065 61 N HN 0.341 8.746 8.380 0.042 0.000 0.556 62 V N -1.332 118.609 119.914 0.045 0.000 2.546 62 V HA 0.034 nan 4.120 nan 0.000 0.284 62 V C -0.697 175.408 176.094 0.018 0.000 1.050 62 V CA -0.567 61.753 62.300 0.033 0.000 0.981 62 V CB 0.382 32.226 31.823 0.034 0.000 0.990 62 V HN 0.116 8.316 8.190 0.048 0.019 0.474 63 E N 6.877 127.089 120.200 0.020 0.000 2.223 63 E HA 0.382 nan 4.350 nan 0.000 0.282 63 E C -2.091 174.536 176.600 0.045 0.000 1.046 63 E CA -0.115 56.301 56.400 0.027 0.000 0.857 63 E CB 1.485 31.202 29.700 0.027 0.000 1.055 63 E HN -0.146 8.485 8.360 0.016 -0.261 0.409 64 V N 4.796 124.743 119.914 0.055 0.000 2.735 64 V HA 0.854 nan 4.120 nan 0.000 0.310 64 V C -2.573 173.585 176.094 0.107 0.000 1.061 64 V CA -2.535 59.826 62.300 0.102 0.000 0.913 64 V CB 3.724 35.618 31.823 0.119 0.000 1.005 64 V HN 0.765 8.978 8.190 0.038 0.000 0.428 65 E N 6.625 126.903 120.200 0.130 0.000 2.218 65 E HA 0.780 nan 4.350 nan 0.000 0.263 65 E C -2.651 173.995 176.600 0.076 0.000 0.879 65 E CA -1.511 54.939 56.400 0.084 0.000 0.762 65 E CB 3.225 32.956 29.700 0.053 0.000 1.166 65 E HN 0.383 8.843 8.360 0.166 0.000 0.415 66 V N 4.163 124.125 119.914 0.080 0.000 3.023 66 V HA 0.551 nan 4.120 nan 0.000 0.294 66 V C -1.312 174.829 176.094 0.078 0.000 1.324 66 V CA -1.008 61.338 62.300 0.075 0.000 0.979 66 V CB 3.528 35.449 31.823 0.163 0.000 1.093 66 V HN 0.248 8.486 8.190 0.079 0.000 0.434 67 L N 5.573 126.838 121.223 0.070 0.000 3.843 67 L HA -0.460 nan 4.340 nan 0.000 0.411 67 L C 0.210 177.110 176.870 0.050 0.000 1.205 67 L CA 1.037 55.931 54.840 0.091 0.000 0.945 67 L CB -1.457 40.695 42.059 0.156 0.000 1.929 67 L HN 1.199 9.458 8.230 0.048 0.000 0.934 68 G N -5.769 103.045 108.800 0.024 0.000 2.179 68 G HA2 -0.436 nan 3.960 nan 0.000 0.260 68 G HA3 -0.436 nan 3.960 nan 0.000 0.260 68 G C -0.345 174.567 174.900 0.019 0.000 0.977 68 G CA 0.159 45.266 45.100 0.012 0.000 0.641 68 G HN 0.255 8.524 8.290 0.013 0.029 0.533 69 K N 1.105 121.525 120.400 0.033 0.000 2.221 69 K HA 0.296 nan 4.320 nan 0.000 0.243 69 K C -1.824 174.798 176.600 0.038 0.000 0.968 69 K CA -1.385 54.923 56.287 0.034 0.000 0.846 69 K CB 1.966 34.492 32.500 0.043 0.000 1.141 69 K HN -0.137 7.971 8.250 0.044 0.169 0.434 70 R N 2.662 123.181 120.500 0.031 0.000 2.451 70 R HA 0.671 nan 4.340 nan 0.000 0.307 70 R C -0.982 175.335 176.300 0.028 0.000 0.965 70 R CA -0.626 55.494 56.100 0.034 0.000 0.865 70 R CB 0.905 31.221 30.300 0.028 0.000 1.174 70 R HN 0.217 8.503 8.270 0.026 0.000 0.455 71 I N 2.296 122.883 120.570 0.028 0.000 3.206 71 I HA 0.651 nan 4.170 nan 0.000 0.313 71 I C -1.803 174.319 176.117 0.008 0.000 1.103 71 I CA -2.092 59.215 61.300 0.013 0.000 0.985 71 I CB 4.611 42.612 38.000 0.002 0.000 1.240 71 I HN 0.876 9.109 8.210 0.038 0.000 0.464 72 K N 0.405 120.805 120.400 -0.000 0.000 2.324 72 K HA 0.652 nan 4.320 nan 0.000 0.253 72 K C -1.369 175.223 176.600 -0.014 0.000 0.932 72 K CA -0.788 55.499 56.287 -0.000 0.000 0.799 72 K CB 2.904 35.407 32.500 0.006 0.000 1.154 72 K HN 0.190 8.438 8.250 -0.003 0.000 0.425 73 G N 2.670 111.459 108.800 -0.018 0.000 2.634 73 G HA2 0.217 nan 3.960 nan 0.000 0.309 73 G HA3 0.217 nan 3.960 nan 0.000 0.309 73 G C -2.758 172.134 174.900 -0.014 0.000 1.299 73 G CA -0.306 44.774 45.100 -0.034 0.000 0.798 73 G HN 0.294 8.535 8.290 -0.008 0.045 0.490 74 T N 1.110 115.649 114.554 -0.024 0.000 2.859 74 T HA 0.796 nan 4.350 nan 0.000 0.281 74 T C -1.265 173.431 174.700 -0.006 0.000 1.005 74 T CA -0.030 62.077 62.100 0.011 0.000 1.025 74 T CB 1.255 70.129 68.868 0.009 0.000 0.977 74 T HN 0.214 8.425 8.240 -0.048 0.000 0.458 75 I N 3.725 124.331 120.570 0.060 0.000 2.827 75 I HA 0.526 nan 4.170 nan 0.000 0.298 75 I C -2.686 173.519 176.117 0.148 0.000 1.235 75 I CA -1.467 59.869 61.300 0.060 0.000 1.021 75 I CB 4.892 42.917 38.000 0.043 0.000 1.259 75 I HN 0.688 8.972 8.210 0.123 0.000 0.427 76 M N 5.224 124.893 119.600 0.115 0.000 2.436 76 M HA 0.672 nan 4.480 nan 0.000 0.331 76 M C -1.686 174.690 176.300 0.125 0.000 1.135 76 M CA -1.334 54.040 55.300 0.123 0.000 0.987 76 M CB 3.870 36.505 32.600 0.058 0.000 1.687 76 M HN -0.019 8.320 8.290 0.081 0.000 0.445 77 T N -1.523 113.117 114.554 0.142 0.000 2.856 77 T HA 0.860 nan 4.350 nan 0.000 0.283 77 T C -1.007 173.712 174.700 0.032 0.000 1.008 77 T CA -2.753 59.400 62.100 0.088 0.000 0.997 77 T CB 2.368 71.295 68.868 0.098 0.000 0.992 77 T HN 0.602 8.943 8.240 0.168 0.000 0.454 78 G N 1.797 110.607 108.800 0.016 0.000 2.313 78 G HA2 0.021 nan 3.960 nan 0.000 0.296 78 G HA3 0.021 nan 3.960 nan 0.000 0.296 78 G C -2.475 172.427 174.900 0.002 0.000 1.356 78 G CA 0.493 45.591 45.100 -0.003 0.000 0.833 78 G HN -0.094 8.209 8.290 0.022 0.000 0.552 79 D N 0.159 120.557 120.400 -0.003 0.000 2.356 79 D HA -0.150 nan 4.640 nan 0.000 0.272 79 D C -0.421 175.881 176.300 0.003 0.000 1.337 79 D CA 1.435 55.435 54.000 -0.001 0.000 0.970 79 D CB -0.345 40.453 40.800 -0.003 0.000 1.092 79 D HN 0.225 8.590 8.370 -0.008 0.000 0.516 80 T N 3.331 117.889 114.554 0.006 0.000 2.886 80 T HA 0.350 nan 4.350 nan 0.000 0.292 80 T C -1.327 173.376 174.700 0.005 0.000 1.012 80 T CA -3.039 59.066 62.100 0.008 0.000 0.982 80 T CB 1.321 70.198 68.868 0.016 0.000 1.018 80 T HN -0.355 7.888 8.240 0.005 0.000 0.451 81 P HA 0.140 nan 4.420 nan 0.000 0.221 81 P C -1.204 176.094 177.300 -0.002 0.000 1.150 81 P CA 0.506 63.605 63.100 0.000 0.000 0.800 81 P CB 0.514 32.214 31.700 -0.000 0.000 0.787 82 I N -1.762 118.808 120.570 0.000 0.000 2.647 82 I HA 0.143 nan 4.170 nan 0.000 0.295 82 I C -1.693 174.425 176.117 0.002 0.000 1.078 82 I CA -1.810 59.487 61.300 -0.004 0.000 1.048 82 I CB 2.675 40.671 38.000 -0.005 0.000 1.239 82 I HN -0.796 7.385 8.210 0.004 0.031 0.421 83 N N 5.021 123.716 118.700 -0.008 0.000 2.422 83 N HA 0.613 nan 4.740 nan 0.000 0.264 83 N C -1.388 174.127 175.510 0.008 0.000 1.063 83 N CA 0.141 53.194 53.050 0.005 0.000 0.959 83 N CB 0.688 39.159 38.487 -0.027 0.000 1.087 83 N HN 0.507 8.874 8.380 -0.022 0.000 0.483 84 I N -1.420 119.197 120.570 0.078 0.000 2.545 84 I HA 0.746 nan 4.170 nan 0.000 0.292 84 I C -1.885 174.410 176.117 0.295 0.000 1.040 84 I CA -1.467 59.898 61.300 0.109 0.000 1.068 84 I CB 3.411 41.451 38.000 0.068 0.000 1.251 84 I HN 0.545 8.816 8.210 0.100 0.000 0.424 85 F N 5.962 125.899 119.950 -0.022 0.000 2.334 85 F HA 0.451 nan 4.527 nan 0.000 0.367 85 F C -0.210 175.578 175.800 -0.020 0.000 1.115 85 F CA -3.169 54.820 58.000 -0.018 0.000 1.116 85 F CB 0.307 39.291 39.000 -0.025 0.000 1.230 85 F HN 0.818 9.143 8.300 0.225 0.110 0.484 86 G N 2.293 111.151 108.800 0.097 0.000 2.525 86 G HA2 0.382 nan 3.960 nan 0.000 0.287 86 G HA3 0.382 nan 3.960 nan 0.000 0.287 86 G C 0.214 175.120 174.900 0.010 0.000 1.350 86 G CA -1.342 43.782 45.100 0.041 0.000 1.039 86 G HN 0.780 9.107 8.290 0.061 0.000 0.513 87 R N -0.105 120.397 120.500 0.003 0.000 2.159 87 R HA -0.483 nan 4.340 nan 0.000 0.237 87 R C 2.495 178.783 176.300 -0.020 0.000 1.131 87 R CA 4.011 60.109 56.100 -0.003 0.000 0.982 87 R CB -0.203 30.096 30.300 -0.001 0.000 0.868 87 R HN 0.639 8.804 8.270 0.007 0.109 0.453 88 N N -0.489 118.190 118.700 -0.035 0.000 2.289 88 N HA -0.233 nan 4.740 nan 0.000 0.184 88 N C 1.831 177.292 175.510 -0.081 0.000 1.016 88 N CA 3.047 56.067 53.050 -0.049 0.000 0.872 88 N CB -0.578 37.880 38.487 -0.049 0.000 0.973 88 N HN -0.370 7.965 8.380 -0.030 0.027 0.433 89 L N -1.044 120.104 121.223 -0.126 0.000 2.357 89 L HA 0.013 nan 4.340 nan 0.000 0.211 89 L C 1.593 178.412 176.870 -0.085 0.000 1.075 89 L CA 1.561 56.287 54.840 -0.191 0.000 0.830 89 L CB 0.370 42.136 42.059 -0.488 0.000 0.996 89 L HN -0.524 7.619 8.230 -0.115 0.018 0.467 90 L N -1.120 120.086 121.223 -0.029 0.000 2.079 90 L HA -0.487 nan 4.340 nan 0.000 0.210 90 L C 1.975 178.853 176.870 0.014 0.000 1.081 90 L CA 3.777 58.629 54.840 0.021 0.000 0.752 90 L CB -0.731 41.347 42.059 0.031 0.000 0.896 90 L HN 0.032 8.242 8.230 -0.033 0.000 0.433 91 T N -4.612 109.942 114.554 -0.001 0.000 2.812 91 T HA -0.188 nan 4.350 nan 0.000 0.264 91 T C 2.117 176.817 174.700 -0.001 0.000 1.042 91 T CA 3.365 65.467 62.100 0.003 0.000 1.140 91 T CB -0.712 68.155 68.868 -0.002 0.000 0.870 91 T HN -0.102 8.132 8.240 -0.011 0.000 0.445 92 A N 2.268 125.079 122.820 -0.016 0.000 2.019 92 A HA -0.120 nan 4.320 nan 0.000 0.219 92 A C 1.187 178.770 177.584 -0.002 0.000 1.164 92 A CA 2.503 54.530 52.037 -0.016 0.000 0.644 92 A CB -0.686 18.291 19.000 -0.038 0.000 0.805 92 A HN -0.251 7.882 8.150 -0.028 0.000 0.449 93 L N -4.962 116.266 121.223 0.008 0.000 2.592 93 L HA 0.054 nan 4.340 nan 0.000 0.227 93 L C -0.098 176.794 176.870 0.038 0.000 1.127 93 L CA -0.481 54.379 54.840 0.033 0.000 0.884 93 L CB 0.039 42.135 42.059 0.061 0.000 1.065 93 L HN -0.502 7.598 8.230 0.002 0.132 0.457 94 G N -1.685 107.131 108.800 0.028 0.000 2.221 94 G HA2 -0.430 nan 3.960 nan 0.000 0.265 94 G HA3 -0.430 nan 3.960 nan 0.000 0.265 94 G C -0.362 174.561 174.900 0.038 0.000 1.041 94 G CA 0.415 45.532 45.100 0.028 0.000 0.807 94 G HN -0.373 7.723 8.290 0.019 0.206 0.502 95 M N -0.796 118.832 119.600 0.045 0.000 2.318 95 M HA 0.169 nan 4.480 nan 0.000 0.347 95 M C -0.618 175.711 176.300 0.049 0.000 1.175 95 M CA 0.540 55.874 55.300 0.057 0.000 1.075 95 M CB 1.556 34.198 32.600 0.070 0.000 1.614 95 M HN -0.178 8.136 8.290 0.040 0.000 0.456 96 S N 1.778 117.511 115.700 0.055 0.000 2.627 96 S HA 0.263 nan 4.470 nan 0.000 0.283 96 S C -1.362 173.280 174.600 0.070 0.000 1.127 96 S CA -0.639 57.595 58.200 0.057 0.000 0.863 96 S CB 1.508 64.739 63.200 0.051 0.000 1.121 96 S HN 0.033 8.379 8.310 0.060 0.000 0.479 97 L N 1.446 122.722 121.223 0.089 0.000 2.282 97 L HA 0.216 nan 4.340 nan 0.000 0.288 97 L C -0.488 176.492 176.870 0.183 0.000 1.033 97 L CA -0.596 54.311 54.840 0.111 0.000 0.807 97 L CB 0.666 42.779 42.059 0.090 0.000 1.209 97 L HN 0.134 8.419 8.230 0.092 0.000 0.423 98 N N 3.560 122.361 118.700 0.169 0.000 2.370 98 N HA 0.340 nan 4.740 nan 0.000 0.303 98 N C -1.298 174.376 175.510 0.274 0.000 1.103 98 N CA -0.315 52.830 53.050 0.158 0.000 0.848 98 N CB 2.374 40.890 38.487 0.048 0.000 1.235 98 N HN 0.205 8.662 8.380 0.129 0.000 0.496 99 F N 0.000 119.958 119.950 0.013 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 58.007 58.000 0.012 0.000 1.383 99 F CB 0.000 39.002 39.000 0.003 0.000 1.145 99 F HN 0.000 8.140 8.300 -0.267 0.000 0.574