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 2uzi_1_L DATA FIRST_RESID 4 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TcRASQSISS YLNWYQQKPG EAPKLLIYSA DATA SEQUENCE SVLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS VMIPMTFGQG DATA SEQUENCE TKVE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.118 176.117 0.002 0.000 1.063 4 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 4 I CB 0.000 38.002 38.000 0.003 0.000 1.214 5 Q N 2.317 122.123 119.800 0.011 0.000 2.330 5 Q HA 0.586 4.923 4.340 -0.006 0.000 0.269 5 Q C -1.105 174.908 176.000 0.022 0.000 1.022 5 Q CA -0.594 55.220 55.803 0.019 0.000 0.796 5 Q CB 2.409 31.162 28.738 0.026 0.000 1.271 5 Q HN 0.116 nan 8.270 nan 0.000 0.450 6 M N 2.480 122.095 119.600 0.025 0.000 2.006 6 M HA 0.213 4.689 4.480 -0.006 0.000 0.314 6 M C -0.437 175.894 176.300 0.051 0.000 0.926 6 M CA -0.312 55.000 55.300 0.021 0.000 0.906 6 M CB 1.151 33.742 32.600 -0.016 0.000 1.422 6 M HN 0.461 nan 8.290 nan 0.000 0.397 7 T N 3.152 117.744 114.554 0.063 0.000 2.744 7 T HA 0.456 4.802 4.350 -0.006 0.000 0.291 7 T C -0.256 174.504 174.700 0.101 0.000 0.957 7 T CA -0.155 61.992 62.100 0.078 0.000 1.002 7 T CB 0.913 69.823 68.868 0.069 0.000 0.919 7 T HN 0.664 nan 8.240 nan 0.000 0.468 8 Q N 2.665 122.533 119.800 0.115 0.000 2.235 8 Q HA 0.638 4.974 4.340 -0.006 0.000 0.256 8 Q C -0.846 175.227 176.000 0.122 0.000 0.951 8 Q CA -0.747 55.145 55.803 0.150 0.000 0.890 8 Q CB 1.833 30.676 28.738 0.175 0.000 1.279 8 Q HN 0.689 nan 8.270 nan 0.000 0.444 9 S N 2.504 118.280 115.700 0.127 0.000 2.548 9 S HA 0.556 5.023 4.470 -0.006 0.000 0.276 9 S C -2.606 172.045 174.600 0.084 0.000 1.129 9 S CA -1.118 57.137 58.200 0.091 0.000 0.931 9 S CB 1.820 65.065 63.200 0.075 0.000 1.068 9 S HN 0.446 nan 8.310 nan 0.000 0.480 10 P HA 0.402 nan 4.420 nan 0.000 0.282 10 P C 0.402 177.738 177.300 0.060 0.000 1.259 10 P CA -0.493 62.641 63.100 0.055 0.000 0.826 10 P CB 1.023 32.748 31.700 0.042 0.000 1.064 11 S N 0.119 115.852 115.700 0.054 0.000 2.374 11 S HA -0.070 4.397 4.470 -0.006 0.000 0.227 11 S C 1.103 175.731 174.600 0.046 0.000 1.037 11 S CA 1.739 59.969 58.200 0.050 0.000 1.024 11 S CB -0.374 62.854 63.200 0.047 0.000 0.861 11 S HN 0.838 nan 8.310 nan 0.000 0.456 12 S N -0.537 115.192 115.700 0.048 0.000 2.607 12 S HA 0.682 5.148 4.470 -0.006 0.000 0.273 12 S C -1.363 173.270 174.600 0.055 0.000 1.148 12 S CA -0.880 57.352 58.200 0.054 0.000 0.833 12 S CB 1.913 65.145 63.200 0.053 0.000 1.130 12 S HN 0.175 nan 8.310 nan 0.000 0.470 13 L N 2.814 124.078 121.223 0.068 0.000 2.617 13 L HA 0.429 4.766 4.340 -0.006 0.000 0.259 13 L C -0.584 176.345 176.870 0.098 0.000 0.995 13 L CA -0.226 54.652 54.840 0.064 0.000 0.899 13 L CB 1.346 43.430 42.059 0.042 0.000 1.181 13 L HN 1.076 nan 8.230 nan 0.000 0.437 14 S N 3.238 118.993 115.700 0.092 0.000 2.510 14 S HA 0.765 5.232 4.470 -0.006 0.000 0.279 14 S C 0.214 174.892 174.600 0.131 0.000 1.284 14 S CA -0.071 58.200 58.200 0.118 0.000 1.059 14 S CB 1.460 64.704 63.200 0.074 0.000 0.901 14 S HN 0.872 nan 8.310 nan 0.000 0.491 15 A N 2.973 125.931 122.820 0.230 0.000 2.564 15 A HA 0.870 5.187 4.320 -0.006 0.000 0.288 15 A C -0.465 177.302 177.584 0.305 0.000 1.164 15 A CA -0.946 51.210 52.037 0.198 0.000 0.712 15 A CB 1.384 20.440 19.000 0.093 0.000 1.303 15 A HN 0.751 nan 8.150 nan 0.000 0.418 16 S N -0.073 115.754 115.700 0.212 0.000 2.513 16 S HA 0.574 5.041 4.470 -0.006 0.000 0.299 16 S C 0.033 174.763 174.600 0.218 0.000 1.087 16 S CA -0.238 58.094 58.200 0.220 0.000 1.012 16 S CB 1.548 64.807 63.200 0.099 0.000 1.044 16 S HN 1.853 nan 8.310 nan 0.000 0.485 17 V N 1.271 121.347 119.914 0.270 0.000 2.720 17 V HA 0.500 4.616 4.120 -0.006 0.000 0.307 17 V C 1.135 177.266 176.094 0.063 0.000 1.071 17 V CA 1.101 63.504 62.300 0.171 0.000 1.199 17 V CB -0.330 31.597 31.823 0.173 0.000 0.900 17 V HN 1.468 nan 8.190 nan 0.000 0.494 18 G N 2.988 111.791 108.800 0.005 0.000 2.279 18 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.223 18 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.223 18 G C -0.047 174.824 174.900 -0.048 0.000 1.015 18 G CA 0.151 45.238 45.100 -0.022 0.000 0.621 18 G HN 0.920 nan 8.290 nan 0.000 0.506 19 D N 0.825 121.198 120.400 -0.046 0.000 2.399 19 D HA 0.432 5.068 4.640 -0.006 0.000 0.241 19 D C 0.870 177.105 176.300 -0.108 0.000 1.133 19 D CA -0.069 53.894 54.000 -0.061 0.000 0.890 19 D CB 0.838 41.614 40.800 -0.040 0.000 1.201 19 D HN 0.496 nan 8.370 nan 0.000 0.432 20 R N 0.695 121.135 120.500 -0.101 0.000 2.441 20 R HA 0.492 4.829 4.340 -0.006 0.000 0.284 20 R C -1.142 175.079 176.300 -0.132 0.000 1.070 20 R CA -0.497 55.528 56.100 -0.126 0.000 1.047 20 R CB 0.724 30.963 30.300 -0.102 0.000 1.016 20 R HN 0.220 nan 8.270 nan 0.000 0.477 21 V N 4.236 124.046 119.914 -0.172 0.000 2.775 21 V HA 0.200 4.316 4.120 -0.006 0.000 0.295 21 V C -0.981 174.977 176.094 -0.226 0.000 1.226 21 V CA 0.128 62.321 62.300 -0.179 0.000 0.934 21 V CB 1.938 33.643 31.823 -0.196 0.000 1.056 21 V HN 1.016 nan 8.190 nan 0.000 0.436 22 T N 6.073 120.508 114.554 -0.198 0.000 4.056 22 T HA -0.167 4.180 4.350 -0.006 0.000 0.356 22 T C -0.168 174.462 174.700 -0.117 0.000 0.757 22 T CA 1.477 63.489 62.100 -0.146 0.000 1.949 22 T CB -1.790 67.019 68.868 -0.098 0.000 1.834 22 T HN 0.777 nan 8.240 nan 0.000 0.846 23 I N 1.118 121.588 120.570 -0.165 0.000 2.437 23 I HA 0.436 4.603 4.170 -0.006 0.000 0.298 23 I C 0.799 176.944 176.117 0.047 0.000 0.984 23 I CA -0.384 60.873 61.300 -0.071 0.000 1.214 23 I CB 1.773 39.694 38.000 -0.131 0.000 1.365 23 I HN 0.105 nan 8.210 nan 0.000 0.469 24 T N 4.033 118.684 114.554 0.161 0.000 2.856 24 T HA 0.363 4.709 4.350 -0.006 0.000 0.283 24 T C -0.993 173.921 174.700 0.357 0.000 1.008 24 T CA -0.425 61.819 62.100 0.241 0.000 0.997 24 T CB 1.603 70.558 68.868 0.146 0.000 0.992 24 T HN 0.576 nan 8.240 nan 0.000 0.454 25 c N 2.741 121.598 118.600 0.429 0.000 2.456 25 c HA 0.809 5.376 4.570 -0.006 0.000 0.325 25 c C -0.331 173.922 174.090 0.271 0.000 1.217 25 c CA -0.652 55.844 56.329 0.277 0.000 1.687 25 c CB 0.653 43.206 42.510 0.072 0.000 2.270 25 c HN 0.985 nan 8.230 nan 0.000 0.499 26 R N 3.135 123.746 120.500 0.186 0.000 2.502 26 R HA 0.652 4.989 4.340 -0.006 0.000 0.300 26 R C -0.767 175.615 176.300 0.138 0.000 0.984 26 R CA -0.171 56.036 56.100 0.180 0.000 0.882 26 R CB 1.511 31.885 30.300 0.123 0.000 1.180 26 R HN 0.891 nan 8.270 nan 0.000 0.444 27 A N 2.021 124.945 122.820 0.175 0.000 2.301 27 A HA 0.232 4.548 4.320 -0.006 0.000 0.298 27 A C 1.107 178.745 177.584 0.089 0.000 1.185 27 A CA -0.200 51.906 52.037 0.114 0.000 0.830 27 A CB 0.955 20.041 19.000 0.144 0.000 1.112 27 A HN 0.965 nan 8.150 nan 0.000 0.508 28 S N 1.889 117.624 115.700 0.058 0.000 2.442 28 S HA -0.110 4.357 4.470 -0.006 0.000 0.236 28 S C 0.578 175.206 174.600 0.047 0.000 1.007 28 S CA 1.274 59.502 58.200 0.047 0.000 0.965 28 S CB -0.367 62.854 63.200 0.034 0.000 0.773 28 S HN 0.779 nan 8.310 nan 0.000 0.504 29 Q N 0.584 120.417 119.800 0.055 0.000 2.423 29 Q HA 0.555 4.892 4.340 -0.006 0.000 0.278 29 Q C -0.978 175.070 176.000 0.081 0.000 1.097 29 Q CA -0.724 55.112 55.803 0.055 0.000 0.809 29 Q CB 1.769 30.533 28.738 0.043 0.000 1.391 29 Q HN 0.170 nan 8.270 nan 0.000 0.428 30 S N 1.078 116.823 115.700 0.075 0.000 2.552 30 S HA 0.104 4.571 4.470 -0.006 0.000 0.289 30 S C 0.538 175.212 174.600 0.123 0.000 1.304 30 S CA -0.038 58.219 58.200 0.096 0.000 1.063 30 S CB -0.014 63.223 63.200 0.062 0.000 0.848 30 S HN 0.624 nan 8.310 nan 0.000 0.499 31 I N 1.054 121.732 120.570 0.180 0.000 4.160 31 I HA 0.337 4.504 4.170 -0.006 0.000 0.325 31 I C 0.528 176.754 176.117 0.182 0.000 1.455 31 I CA -0.627 60.794 61.300 0.202 0.000 1.142 31 I CB -0.406 37.684 38.000 0.150 0.000 1.262 31 I HN 0.652 nan 8.210 nan 0.000 0.483 32 S N 1.506 117.271 115.700 0.108 0.000 4.059 32 S HA -0.302 4.165 4.470 -0.006 0.000 0.624 32 S C 0.910 175.523 174.600 0.022 0.000 2.019 32 S CA 1.402 59.581 58.200 -0.035 0.000 4.197 32 S CB -1.438 61.624 63.200 -0.230 0.000 0.215 32 S HN 0.590 nan 8.310 nan 0.000 0.609 33 S N 1.015 116.580 115.700 -0.225 0.000 2.574 33 S HA 0.332 4.799 4.470 -0.006 0.000 0.242 33 S C -0.400 174.130 174.600 -0.116 0.000 0.982 33 S CA -0.237 57.937 58.200 -0.043 0.000 0.977 33 S CB -0.150 63.005 63.200 -0.075 0.000 0.814 33 S HN 0.480 nan 8.310 nan 0.000 0.464 34 Y N 1.865 122.195 120.300 0.049 0.000 2.767 34 Y HA 0.481 5.028 4.550 -0.005 0.000 0.354 34 Y C -0.148 175.638 175.900 -0.190 0.000 1.292 34 Y CA -0.635 57.441 58.100 -0.039 0.000 1.749 34 Y CB -0.113 38.329 38.460 -0.030 0.000 1.841 34 Y HN 0.178 nan 8.280 nan 0.000 0.454 35 L N 2.101 123.221 121.223 -0.171 0.000 2.385 35 L HA 0.565 4.901 4.340 -0.006 0.000 0.273 35 L C -1.304 175.388 176.870 -0.297 0.000 0.990 35 L CA -0.482 54.084 54.840 -0.457 0.000 0.821 35 L CB 1.179 42.566 42.059 -1.120 0.000 1.279 35 L HN 0.236 nan 8.230 nan 0.000 0.412 36 N N 3.310 121.826 118.700 -0.307 0.000 2.384 36 N HA 0.467 5.204 4.740 -0.006 0.000 0.301 36 N C -1.761 173.494 175.510 -0.426 0.000 1.133 36 N CA -0.280 52.631 53.050 -0.233 0.000 0.853 36 N CB 1.556 39.995 38.487 -0.080 0.000 1.241 36 N HN 0.510 nan 8.380 nan 0.000 0.502 37 W N 0.641 121.790 121.300 -0.253 0.000 2.632 37 W HA 0.457 5.116 4.660 -0.003 0.000 0.328 37 W C -0.760 175.515 176.519 -0.406 0.000 1.044 37 W CA -0.515 56.749 57.345 -0.135 0.000 1.225 37 W CB 0.988 30.426 29.460 -0.036 0.000 1.396 37 W HN 0.357 nan 8.180 nan 0.000 0.499 38 Y N 1.422 122.001 120.300 0.466 0.000 2.462 38 Y HA 0.350 4.899 4.550 -0.003 0.000 0.346 38 Y C -0.044 176.043 175.900 0.312 0.000 0.976 38 Y CA -1.283 57.020 58.100 0.338 0.000 1.044 38 Y CB 2.154 40.812 38.460 0.331 0.000 1.230 38 Y HN 0.288 nan 8.280 nan 0.000 0.455 39 Q N 3.040 122.977 119.800 0.227 0.000 2.316 39 Q HA 0.411 4.748 4.340 -0.006 0.000 0.264 39 Q C -1.552 174.436 176.000 -0.021 0.000 0.987 39 Q CA -0.831 54.920 55.803 -0.087 0.000 0.852 39 Q CB 1.903 30.526 28.738 -0.193 0.000 1.287 39 Q HN 0.809 nan 8.270 nan 0.000 0.448 40 Q N 3.494 123.243 119.800 -0.085 0.000 2.292 40 Q HA 0.349 4.686 4.340 -0.006 0.000 0.270 40 Q C -1.432 174.542 176.000 -0.044 0.000 1.024 40 Q CA -0.589 55.215 55.803 0.002 0.000 0.768 40 Q CB 1.554 30.364 28.738 0.120 0.000 1.250 40 Q HN 0.520 nan 8.270 nan 0.000 0.447 41 K N 4.040 124.428 120.400 -0.019 0.000 2.143 41 K HA 0.458 4.775 4.320 -0.006 0.000 0.272 41 K C -2.482 174.127 176.600 0.015 0.000 1.001 41 K CA -1.829 54.459 56.287 0.002 0.000 0.915 41 K CB 0.993 33.505 32.500 0.019 0.000 1.047 41 K HN 0.396 nan 8.250 nan 0.000 0.458 42 P HA -0.002 nan 4.420 nan 0.000 0.272 42 P C 0.640 177.949 177.300 0.014 0.000 1.223 42 P CA 0.370 63.483 63.100 0.021 0.000 0.784 42 P CB 0.546 32.261 31.700 0.025 0.000 0.923 43 G N 0.060 108.865 108.800 0.008 0.000 2.212 43 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.266 43 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.266 43 G C 0.048 174.948 174.900 -0.000 0.000 0.978 43 G CA 0.586 45.688 45.100 0.003 0.000 0.632 43 G HN 0.776 nan 8.290 nan 0.000 0.537 44 E N -0.246 119.954 120.200 0.001 0.000 2.410 44 E HA 0.780 5.127 4.350 -0.006 0.000 0.269 44 E C 0.176 176.770 176.600 -0.010 0.000 0.937 44 E CA -0.578 55.820 56.400 -0.002 0.000 0.793 44 E CB 1.455 31.158 29.700 0.006 0.000 1.314 44 E HN 1.001 nan 8.360 nan 0.000 0.447 45 A N 1.654 124.467 122.820 -0.012 0.000 2.425 45 A HA 0.416 4.732 4.320 -0.006 0.000 0.242 45 A C -2.195 175.386 177.584 -0.005 0.000 1.077 45 A CA -1.007 51.016 52.037 -0.022 0.000 0.781 45 A CB -0.525 18.464 19.000 -0.017 0.000 1.020 45 A HN 0.487 nan 8.150 nan 0.000 0.494 46 P HA 0.254 nan 4.420 nan 0.000 0.272 46 P C -0.723 176.639 177.300 0.103 0.000 1.230 46 P CA -0.005 63.124 63.100 0.049 0.000 0.788 46 P CB 0.463 32.173 31.700 0.016 0.000 0.949 47 K N 1.170 121.660 120.400 0.149 0.000 2.316 47 K HA 0.402 4.719 4.320 -0.006 0.000 0.251 47 K C -0.687 176.053 176.600 0.233 0.000 0.934 47 K CA -1.196 55.184 56.287 0.156 0.000 0.802 47 K CB 1.663 34.204 32.500 0.069 0.000 1.171 47 K HN 0.270 nan 8.250 nan 0.000 0.426 48 L N 3.824 125.175 121.223 0.213 0.000 2.534 48 L HA 0.002 4.339 4.340 -0.006 0.000 0.271 48 L C 0.395 177.228 176.870 -0.061 0.000 1.178 48 L CA 0.690 55.514 54.840 -0.027 0.000 0.907 48 L CB 0.010 42.100 42.059 0.053 0.000 1.164 48 L HN 0.752 nan 8.230 nan 0.000 0.482 49 L N 5.134 126.273 121.223 -0.140 0.000 2.347 49 L HA 0.333 4.670 4.340 -0.006 0.000 0.196 49 L C 0.182 177.019 176.870 -0.056 0.000 1.072 49 L CA 0.291 55.063 54.840 -0.114 0.000 0.817 49 L CB 0.303 42.282 42.059 -0.133 0.000 1.029 49 L HN 0.514 nan 8.230 nan 0.000 0.478 50 I N -0.818 119.743 120.570 -0.015 0.000 2.610 50 I HA 0.191 4.357 4.170 -0.006 0.000 0.289 50 I C -1.255 174.895 176.117 0.054 0.000 1.163 50 I CA -0.784 60.527 61.300 0.019 0.000 1.044 50 I CB 2.180 40.255 38.000 0.125 0.000 1.251 50 I HN -0.033 nan 8.210 nan 0.000 0.424 51 Y N 1.885 122.184 120.300 -0.002 0.000 2.650 51 Y HA 0.617 5.164 4.550 -0.006 0.000 0.331 51 Y C 0.973 176.897 175.900 0.040 0.000 1.082 51 Y CA -1.421 56.673 58.100 -0.009 0.000 1.171 51 Y CB 0.970 39.425 38.460 -0.008 0.000 1.326 51 Y HN 0.529 nan 8.280 nan 0.000 0.513 52 S N -0.142 115.685 115.700 0.210 0.000 3.477 52 S HA -0.179 4.288 4.470 -0.006 0.000 0.357 52 S C 0.964 175.602 174.600 0.063 0.000 1.083 52 S CA 1.511 59.791 58.200 0.132 0.000 1.042 52 S CB -1.883 61.390 63.200 0.122 0.000 0.911 52 S HN 2.114 nan 8.310 nan 0.000 0.490 53 A N -1.327 121.545 122.820 0.087 0.000 4.159 53 A HA -0.283 4.034 4.320 -0.006 0.000 0.263 53 A C 1.433 179.135 177.584 0.197 0.000 0.889 53 A CA 2.143 54.304 52.037 0.206 0.000 1.227 53 A CB -2.142 17.044 19.000 0.309 0.000 1.051 53 A HN 2.143 nan 8.150 nan 0.000 0.820 54 S N -2.788 112.947 115.700 0.057 0.000 2.927 54 S HA 0.463 4.930 4.470 -0.006 0.000 0.246 54 S C -0.298 174.245 174.600 -0.095 0.000 0.907 54 S CA 0.519 58.725 58.200 0.010 0.000 1.326 54 S CB -0.174 63.037 63.200 0.018 0.000 1.216 54 S HN 1.336 nan 8.310 nan 0.000 0.652 55 V N 2.988 122.762 119.914 -0.233 0.000 2.350 55 V HA 0.499 4.616 4.120 -0.006 0.000 0.276 55 V C -0.165 175.660 176.094 -0.449 0.000 1.028 55 V CA -0.613 61.436 62.300 -0.418 0.000 0.860 55 V CB 0.924 32.312 31.823 -0.727 0.000 0.990 55 V HN 0.422 nan 8.190 nan 0.000 0.453 56 L N 4.360 125.452 121.223 -0.218 0.000 2.410 56 L HA 0.241 4.577 4.340 -0.006 0.000 0.273 56 L C 0.538 177.379 176.870 -0.048 0.000 1.152 56 L CA 0.591 55.369 54.840 -0.104 0.000 0.855 56 L CB 0.772 42.815 42.059 -0.026 0.000 1.129 56 L HN 0.797 nan 8.230 nan 0.000 0.463 57 Q N 2.605 122.438 119.800 0.055 0.000 2.392 57 Q HA 0.200 4.537 4.340 -0.006 0.000 0.262 57 Q C 0.272 176.334 176.000 0.103 0.000 1.003 57 Q CA 0.073 55.989 55.803 0.189 0.000 0.888 57 Q CB 0.824 29.663 28.738 0.169 0.000 1.260 57 Q HN 0.711 nan 8.270 nan 0.000 0.435 58 S N 3.020 118.789 115.700 0.115 0.000 2.571 58 S HA 0.237 4.703 4.470 -0.006 0.000 0.298 58 S C 1.062 175.696 174.600 0.057 0.000 1.280 58 S CA 0.541 58.786 58.200 0.074 0.000 1.052 58 S CB -0.208 63.033 63.200 0.069 0.000 0.799 58 S HN 1.671 nan 8.310 nan 0.000 0.501 59 G N 1.752 110.581 108.800 0.049 0.000 2.199 59 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.254 59 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.254 59 G C 0.059 174.990 174.900 0.051 0.000 0.982 59 G CA 0.019 45.147 45.100 0.046 0.000 0.632 59 G HN 1.397 nan 8.290 nan 0.000 0.529 60 V N 3.525 123.468 119.914 0.049 0.000 2.383 60 V HA 0.469 4.586 4.120 -0.006 0.000 0.275 60 V C -1.121 175.048 176.094 0.124 0.000 1.036 60 V CA -1.483 60.852 62.300 0.057 0.000 0.889 60 V CB 1.326 33.142 31.823 -0.013 0.000 0.985 60 V HN 0.247 nan 8.190 nan 0.000 0.459 61 P HA 0.025 nan 4.420 nan 0.000 0.266 61 P C 0.903 178.300 177.300 0.161 0.000 1.193 61 P CA 0.096 63.300 63.100 0.173 0.000 0.770 61 P CB 0.606 32.417 31.700 0.185 0.000 0.836 62 S N 2.381 118.120 115.700 0.065 0.000 2.547 62 S HA -0.163 4.304 4.470 -0.006 0.000 0.235 62 S C 1.527 176.113 174.600 -0.024 0.000 0.980 62 S CA 0.386 58.602 58.200 0.027 0.000 0.941 62 S CB -0.698 62.504 63.200 0.003 0.000 0.763 62 S HN 0.612 nan 8.310 nan 0.000 0.532 63 R N -0.145 120.306 120.500 -0.082 0.000 2.235 63 R HA 0.155 4.491 4.340 -0.006 0.000 0.213 63 R C -0.272 175.820 176.300 -0.347 0.000 1.059 63 R CA 0.315 56.277 56.100 -0.229 0.000 0.997 63 R CB -0.568 29.544 30.300 -0.313 0.000 0.884 63 R HN 0.418 nan 8.270 nan 0.000 0.462 64 F N 2.163 122.053 119.950 -0.100 0.000 2.410 64 F HA 0.268 4.792 4.527 -0.005 0.000 0.348 64 F C 0.421 176.140 175.800 -0.135 0.000 1.106 64 F CA -0.210 57.706 58.000 -0.140 0.000 1.163 64 F CB 1.524 40.460 39.000 -0.106 0.000 1.129 64 F HN 0.105 nan 8.300 nan 0.000 0.516 65 S N 1.487 117.188 115.700 0.002 0.000 2.556 65 S HA 0.895 5.362 4.470 -0.006 0.000 0.271 65 S C -0.752 173.783 174.600 -0.109 0.000 1.135 65 S CA -0.904 57.270 58.200 -0.044 0.000 0.858 65 S CB 1.705 64.871 63.200 -0.057 0.000 1.114 65 S HN 0.911 nan 8.310 nan 0.000 0.468 66 G N 0.381 109.144 108.800 -0.062 0.000 2.524 66 G HA2 0.748 4.704 3.960 -0.006 0.000 0.310 66 G HA3 0.748 4.704 3.960 -0.006 0.000 0.310 66 G C -0.769 174.168 174.900 0.063 0.000 1.279 66 G CA -0.527 44.559 45.100 -0.023 0.000 0.974 66 G HN 1.555 nan 8.290 nan 0.000 0.484 67 S N -0.552 115.224 115.700 0.126 0.000 2.607 67 S HA 0.969 5.435 4.470 -0.006 0.000 0.273 67 S C -0.012 174.679 174.600 0.152 0.000 1.148 67 S CA -0.021 58.243 58.200 0.106 0.000 0.833 67 S CB 1.821 65.034 63.200 0.021 0.000 1.130 67 S HN 2.620 nan 8.310 nan 0.000 0.470 68 G N 0.017 108.822 108.800 0.008 0.000 2.371 68 G HA2 0.472 4.429 3.960 -0.006 0.000 0.663 68 G HA3 0.472 4.429 3.960 -0.006 0.000 0.663 68 G C -0.552 174.116 174.900 -0.388 0.000 1.311 68 G CA 0.266 45.201 45.100 -0.275 0.000 0.985 68 G HN 2.590 nan 8.290 nan 0.000 0.566 69 S N -1.736 113.459 115.700 -0.841 0.000 2.686 69 S HA 0.827 5.294 4.470 -0.006 0.000 0.273 69 S C 1.118 175.452 174.600 -0.443 0.000 1.060 69 S CA 0.763 58.658 58.200 -0.508 0.000 0.845 69 S CB 0.969 64.097 63.200 -0.119 0.000 1.086 69 S HN 3.319 nan 8.310 nan 0.000 0.461 70 G N 1.622 110.365 108.800 -0.095 0.000 2.720 70 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.293 70 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.293 70 G C 0.973 175.923 174.900 0.083 0.000 1.256 70 G CA 1.473 46.563 45.100 -0.016 0.000 0.974 70 G HN 2.404 nan 8.290 nan 0.000 0.551 71 T N -1.263 113.282 114.554 -0.014 0.000 3.044 71 T HA 0.404 4.751 4.350 -0.006 0.000 0.260 71 T C -0.060 174.694 174.700 0.089 0.000 1.019 71 T CA 1.146 63.314 62.100 0.113 0.000 0.921 71 T CB 0.322 69.236 68.868 0.076 0.000 1.053 71 T HN 0.498 nan 8.240 nan 0.000 0.533 72 D N 1.140 121.392 120.400 -0.246 0.000 2.505 72 D HA 0.475 5.111 4.640 -0.006 0.000 0.250 72 D C -1.363 174.699 176.300 -0.397 0.000 1.164 72 D CA -0.247 53.649 54.000 -0.174 0.000 0.870 72 D CB 1.397 42.112 40.800 -0.143 0.000 1.160 72 D HN 0.251 nan 8.370 nan 0.000 0.549 73 F N 0.110 120.133 119.950 0.121 0.000 2.588 73 F HA 0.487 5.012 4.527 -0.005 0.000 0.314 73 F C 0.508 176.478 175.800 0.284 0.000 1.069 73 F CA -0.860 57.262 58.000 0.203 0.000 0.931 73 F CB 2.466 41.611 39.000 0.241 0.000 1.260 73 F HN -0.043 nan 8.300 nan 0.000 0.465 74 T N 2.407 117.213 114.554 0.420 0.000 2.916 74 T HA 0.625 4.971 4.350 -0.006 0.000 0.298 74 T C -1.981 172.665 174.700 -0.089 0.000 1.031 74 T CA -0.521 61.690 62.100 0.185 0.000 0.993 74 T CB 1.059 69.955 68.868 0.047 0.000 1.045 74 T HN 0.566 nan 8.240 nan 0.000 0.454 75 L N 5.673 126.578 121.223 -0.531 0.000 2.272 75 L HA 0.755 5.091 4.340 -0.006 0.000 0.289 75 L C 0.025 176.599 176.870 -0.492 0.000 1.032 75 L CA 0.052 54.337 54.840 -0.926 0.000 0.810 75 L CB 1.299 42.287 42.059 -1.786 0.000 1.205 75 L HN 0.848 nan 8.230 nan 0.000 0.422 76 T N 3.393 117.736 114.554 -0.352 0.000 2.807 76 T HA 0.652 4.999 4.350 -0.006 0.000 0.279 76 T C -0.113 174.412 174.700 -0.291 0.000 0.993 76 T CA -0.487 61.450 62.100 -0.271 0.000 0.970 76 T CB 0.874 69.631 68.868 -0.186 0.000 0.950 76 T HN 0.464 nan 8.240 nan 0.000 0.441 77 I N 3.684 124.044 120.570 -0.351 0.000 2.330 77 I HA 0.182 4.349 4.170 -0.006 0.000 0.286 77 I C 1.701 177.613 176.117 -0.342 0.000 1.025 77 I CA -0.843 60.173 61.300 -0.473 0.000 1.197 77 I CB 1.418 39.076 38.000 -0.571 0.000 1.358 77 I HN 0.931 nan 8.210 nan 0.000 0.467 78 S N 3.366 118.885 115.700 -0.301 0.000 2.353 78 S HA -0.140 4.326 4.470 -0.006 0.000 0.222 78 S C 0.999 175.488 174.600 -0.185 0.000 1.035 78 S CA 0.813 58.891 58.200 -0.204 0.000 1.025 78 S CB -0.060 63.039 63.200 -0.169 0.000 0.902 78 S HN 0.574 nan 8.310 nan 0.000 0.440 79 S N 0.775 116.350 115.700 -0.209 0.000 2.779 79 S HA 0.465 4.931 4.470 -0.006 0.000 0.293 79 S C -0.637 173.840 174.600 -0.204 0.000 1.150 79 S CA -0.824 57.275 58.200 -0.169 0.000 1.057 79 S CB 0.578 63.709 63.200 -0.115 0.000 1.021 79 S HN 0.478 nan 8.310 nan 0.000 0.485 80 L N 4.626 125.724 121.223 -0.208 0.000 2.525 80 L HA 0.173 4.509 4.340 -0.006 0.000 0.278 80 L C 0.271 177.059 176.870 -0.137 0.000 1.218 80 L CA 0.986 55.678 54.840 -0.246 0.000 0.878 80 L CB 0.651 42.536 42.059 -0.291 0.000 1.127 80 L HN 0.783 nan 8.230 nan 0.000 0.492 81 Q N 4.943 124.671 119.800 -0.120 0.000 2.359 81 Q HA 0.313 4.649 4.340 -0.006 0.000 0.275 81 Q C -1.719 174.359 176.000 0.131 0.000 1.082 81 Q CA -1.702 54.107 55.803 0.010 0.000 0.849 81 Q CB 1.850 30.591 28.738 0.005 0.000 1.377 81 Q HN 0.401 nan 8.270 nan 0.000 0.452 82 P HA -0.189 nan 4.420 nan 0.000 0.216 82 P C 0.614 178.138 177.300 0.372 0.000 1.150 82 P CA 1.311 64.628 63.100 0.361 0.000 0.837 82 P CB 0.288 32.095 31.700 0.178 0.000 0.786 83 E N -0.718 119.611 120.200 0.216 0.000 2.333 83 E HA -0.159 4.187 4.350 -0.006 0.000 0.198 83 E C 0.726 177.450 176.600 0.207 0.000 1.007 83 E CA 0.694 57.206 56.400 0.187 0.000 0.845 83 E CB -0.216 29.570 29.700 0.143 0.000 0.766 83 E HN 0.251 nan 8.360 nan 0.000 0.507 84 D N -0.536 119.966 120.400 0.171 0.000 2.349 84 D HA -0.027 4.610 4.640 -0.006 0.000 0.215 84 D C -0.315 176.050 176.300 0.108 0.000 1.016 84 D CA 0.198 54.306 54.000 0.179 0.000 0.870 84 D CB -0.033 40.778 40.800 0.018 0.000 0.917 84 D HN 0.085 nan 8.370 nan 0.000 0.524 85 F N 1.575 121.621 119.950 0.159 0.000 2.506 85 F HA 0.340 4.864 4.527 -0.006 0.000 0.369 85 F C 0.957 176.808 175.800 0.086 0.000 1.114 85 F CA -0.108 57.969 58.000 0.127 0.000 1.121 85 F CB 0.345 39.390 39.000 0.075 0.000 1.104 85 F HN -0.159 nan 8.300 nan 0.000 0.564 86 A N 1.906 124.839 122.820 0.188 0.000 2.540 86 A HA 0.702 5.018 4.320 -0.006 0.000 0.291 86 A C -0.810 176.716 177.584 -0.098 0.000 1.083 86 A CA -0.947 51.069 52.037 -0.036 0.000 0.650 86 A CB 0.719 19.558 19.000 -0.268 0.000 1.292 86 A HN 0.328 nan 8.150 nan 0.000 0.435 87 T N 1.044 115.483 114.554 -0.191 0.000 2.837 87 T HA 0.605 4.952 4.350 -0.006 0.000 0.285 87 T C -1.198 173.239 174.700 -0.438 0.000 0.984 87 T CA 0.436 62.404 62.100 -0.220 0.000 1.049 87 T CB 0.209 68.971 68.868 -0.177 0.000 0.947 87 T HN 0.344 nan 8.240 nan 0.000 0.472 88 Y N 1.302 121.521 120.300 -0.136 0.000 2.393 88 Y HA 0.551 5.098 4.550 -0.006 0.000 0.341 88 Y C -0.633 175.236 175.900 -0.051 0.000 0.988 88 Y CA -1.046 57.085 58.100 0.050 0.000 1.078 88 Y CB 1.351 39.895 38.460 0.140 0.000 1.203 88 Y HN 0.574 nan 8.280 nan 0.000 0.453 89 Y N 1.382 121.986 120.300 0.506 0.000 2.425 89 Y HA 0.526 5.073 4.550 -0.004 0.000 0.344 89 Y C 0.188 176.295 175.900 0.346 0.000 0.969 89 Y CA -1.588 56.761 58.100 0.415 0.000 1.052 89 Y CB 1.179 39.851 38.460 0.353 0.000 1.215 89 Y HN 0.771 nan 8.280 nan 0.000 0.451 90 c N 1.637 120.257 118.600 0.033 0.000 2.403 90 c HA 0.820 5.387 4.570 -0.006 0.000 0.361 90 c C -0.453 173.532 174.090 -0.175 0.000 1.274 90 c CA -0.434 55.520 56.329 -0.625 0.000 2.433 90 c CB 1.378 43.176 42.510 -1.187 0.000 2.323 90 c HN 0.873 nan 8.230 nan 0.000 0.614 91 Q N 0.959 120.556 119.800 -0.339 0.000 2.403 91 Q HA 0.255 4.591 4.340 -0.006 0.000 0.267 91 Q C -1.960 173.823 176.000 -0.361 0.000 0.991 91 Q CA -0.022 55.547 55.803 -0.389 0.000 0.906 91 Q CB 2.132 30.520 28.738 -0.584 0.000 1.422 91 Q HN 1.002 nan 8.270 nan 0.000 0.400 92 Q N 1.774 121.375 119.800 -0.332 0.000 2.293 92 Q HA 0.491 4.827 4.340 -0.006 0.000 0.261 92 Q C -0.780 175.086 176.000 -0.223 0.000 0.960 92 Q CA -0.005 55.658 55.803 -0.234 0.000 0.882 92 Q CB 1.354 29.992 28.738 -0.167 0.000 1.275 92 Q HN 0.713 nan 8.270 nan 0.000 0.445 93 S N 2.178 117.778 115.700 -0.167 0.000 2.855 93 S HA 0.108 4.575 4.470 -0.006 0.000 0.249 93 S C 0.737 175.233 174.600 -0.173 0.000 1.033 93 S CA -0.063 58.036 58.200 -0.169 0.000 1.038 93 S CB 0.726 63.831 63.200 -0.160 0.000 0.960 93 S HN 0.434 nan 8.310 nan 0.000 0.548 94 V N 0.817 120.631 119.914 -0.167 0.000 2.426 94 V HA 0.392 4.509 4.120 -0.006 0.000 0.242 94 V C 0.687 176.706 176.094 -0.126 0.000 1.036 94 V CA 1.181 63.352 62.300 -0.215 0.000 1.044 94 V CB 0.115 31.803 31.823 -0.225 0.000 0.688 94 V HN 0.578 nan 8.190 nan 0.000 0.462 95 M N 0.199 119.753 119.600 -0.077 0.000 2.368 95 M HA 0.465 4.942 4.480 -0.006 0.000 0.311 95 M C -0.719 175.543 176.300 -0.064 0.000 1.168 95 M CA -0.040 55.227 55.300 -0.056 0.000 1.044 95 M CB 1.452 34.035 32.600 -0.028 0.000 1.506 95 M HN -0.033 nan 8.290 nan 0.000 0.475 96 I N 3.347 123.887 120.570 -0.050 0.000 2.378 96 I HA 0.384 4.550 4.170 -0.006 0.000 0.291 96 I C -1.869 174.228 176.117 -0.034 0.000 0.992 96 I CA -2.005 59.267 61.300 -0.047 0.000 1.154 96 I CB 0.826 38.801 38.000 -0.042 0.000 1.315 96 I HN 0.571 nan 8.210 nan 0.000 0.448 97 P HA 0.263 nan 4.420 nan 0.000 0.272 97 P C -0.619 176.641 177.300 -0.067 0.000 1.223 97 P CA -0.482 62.593 63.100 -0.042 0.000 0.784 97 P CB 0.820 32.505 31.700 -0.026 0.000 0.923 98 M N 1.727 121.274 119.600 -0.088 0.000 3.237 98 M HA 0.096 4.573 4.480 -0.006 0.000 0.266 98 M C 0.536 176.714 176.300 -0.204 0.000 1.456 98 M CA -0.168 55.040 55.300 -0.153 0.000 1.593 98 M CB -0.524 31.975 32.600 -0.169 0.000 1.129 98 M HN 0.339 nan 8.290 nan 0.000 0.547 99 T N -0.974 113.478 114.554 -0.169 0.000 2.907 99 T HA 0.450 4.796 4.350 -0.006 0.000 0.298 99 T C -0.307 174.262 174.700 -0.219 0.000 1.017 99 T CA -0.423 61.610 62.100 -0.112 0.000 1.118 99 T CB 0.699 69.537 68.868 -0.049 0.000 0.948 99 T HN 0.203 nan 8.240 nan 0.000 0.531 100 F N 1.033 120.940 119.950 -0.072 0.000 2.397 100 F HA 0.564 5.085 4.527 -0.010 0.000 0.331 100 F C 1.511 177.318 175.800 0.012 0.000 1.090 100 F CA -0.418 57.551 58.000 -0.051 0.000 1.065 100 F CB 0.881 39.818 39.000 -0.106 0.000 1.184 100 F HN 0.964 nan 8.300 nan 0.000 0.499 101 G N 1.375 110.304 108.800 0.214 0.000 2.732 101 G HA2 0.078 4.035 3.960 -0.006 0.000 0.244 101 G HA3 0.078 4.035 3.960 -0.006 0.000 0.244 101 G C 0.615 175.702 174.900 0.312 0.000 1.226 101 G CA -0.517 44.704 45.100 0.202 0.000 0.860 101 G HN 0.691 nan 8.290 nan 0.000 0.583 102 Q N -0.020 119.912 119.800 0.220 0.000 2.435 102 Q HA 0.200 4.537 4.340 -0.006 0.000 0.207 102 Q C 0.963 177.089 176.000 0.210 0.000 0.956 102 Q CA 0.870 56.802 55.803 0.215 0.000 0.917 102 Q CB -0.468 28.348 28.738 0.130 0.000 0.997 102 Q HN 1.862 nan 8.270 nan 0.000 0.497 103 G N 1.134 109.988 108.800 0.090 0.000 2.675 103 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.686 103 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.686 103 G C -0.551 174.269 174.900 -0.134 0.000 1.215 103 G CA -0.354 44.519 45.100 -0.379 0.000 0.777 103 G HN 0.625 nan 8.290 nan 0.000 0.638 104 T N -1.601 112.882 114.554 -0.119 0.000 2.965 104 T HA 0.642 4.989 4.350 -0.006 0.000 0.306 104 T C -0.251 174.480 174.700 0.052 0.000 0.991 104 T CA -0.600 61.515 62.100 0.025 0.000 1.001 104 T CB 1.814 70.743 68.868 0.101 0.000 0.984 104 T HN 0.809 nan 8.240 nan 0.000 0.446 105 K N 3.446 123.869 120.400 0.038 0.000 2.310 105 K HA 0.408 4.724 4.320 -0.006 0.000 0.290 105 K C -0.590 176.086 176.600 0.127 0.000 1.077 105 K CA -0.610 55.719 56.287 0.069 0.000 0.922 105 K CB 0.421 32.952 32.500 0.051 0.000 1.057 105 K HN 0.562 nan 8.250 nan 0.000 0.479 106 V N 6.114 126.141 119.914 0.189 0.000 2.339 106 V HA 0.102 4.219 4.120 -0.006 0.000 0.261 106 V C 0.313 176.620 176.094 0.355 0.000 1.058 106 V CA -0.387 62.030 62.300 0.195 0.000 0.897 106 V CB 0.541 32.444 31.823 0.134 0.000 1.052 106 V HN 0.795 nan 8.190 nan 0.000 0.480 107 E N 0.000 120.405 120.200 0.341 0.000 2.725 107 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 107 E CA 0.000 56.580 56.400 0.300 0.000 0.976 107 E CB 0.000 29.782 29.700 0.137 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440