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 2vqe_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 I N 1.139 121.700 120.570 -0.015 0.000 2.560 3 I HA 0.268 4.438 4.170 0.000 0.000 0.283 3 I C 0.002 176.113 176.117 -0.011 0.000 1.115 3 I CA -0.350 60.942 61.300 -0.013 0.000 1.066 3 I CB 2.043 40.032 38.000 -0.018 0.000 1.221 3 I HN 0.477 nan 8.210 nan 0.000 0.450 4 T N 1.476 116.025 114.554 -0.007 0.000 2.868 4 T HA 0.291 4.641 4.350 0.000 0.000 0.292 4 T C 1.102 175.799 174.700 -0.005 0.000 1.028 4 T CA -0.628 61.468 62.100 -0.006 0.000 1.059 4 T CB 1.713 70.579 68.868 -0.003 0.000 0.991 4 T HN 0.366 nan 8.240 nan 0.000 0.531 5 K N 0.964 121.361 120.400 -0.005 0.000 2.044 5 K HA -0.153 4.167 4.320 0.000 0.000 0.210 5 K C 2.456 179.055 176.600 -0.001 0.000 1.049 5 K CA 1.889 58.174 56.287 -0.004 0.000 0.927 5 K CB -0.353 32.145 32.500 -0.003 0.000 0.713 5 K HN 0.796 nan 8.250 nan 0.000 0.443 6 E N 1.368 121.568 120.200 0.001 0.000 2.065 6 E HA -0.279 4.071 4.350 0.000 0.000 0.201 6 E C 1.844 178.448 176.600 0.006 0.000 1.016 6 E CA 1.734 58.136 56.400 0.004 0.000 0.818 6 E CB -0.626 29.077 29.700 0.004 0.000 0.749 6 E HN 0.529 nan 8.360 nan 0.000 0.453 7 E N 1.270 121.473 120.200 0.004 0.000 2.031 7 E HA -0.164 4.186 4.350 0.000 0.000 0.193 7 E C 2.237 178.840 176.600 0.005 0.000 0.994 7 E CA 1.230 57.633 56.400 0.006 0.000 0.800 7 E CB -0.198 29.503 29.700 0.002 0.000 0.752 7 E HN 0.206 nan 8.360 nan 0.000 0.447 8 K N 0.582 120.980 120.400 -0.003 0.000 2.044 8 K HA -0.232 4.088 4.320 0.000 0.000 0.210 8 K C 2.420 179.020 176.600 0.000 0.000 1.049 8 K CA 1.443 57.725 56.287 -0.008 0.000 0.927 8 K CB 0.113 32.605 32.500 -0.013 0.000 0.713 8 K HN -0.005 nan 8.250 nan 0.000 0.443 9 Q N 0.900 120.702 119.800 0.004 0.000 2.030 9 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 9 Q C 1.999 178.012 176.000 0.022 0.000 0.986 9 Q CA 1.985 57.793 55.803 0.009 0.000 0.843 9 Q CB -0.417 28.326 28.738 0.007 0.000 0.904 9 Q HN 0.289 nan 8.270 nan 0.000 0.420 10 K N 0.443 120.858 120.400 0.024 0.000 2.127 10 K HA -0.134 4.186 4.320 0.000 0.000 0.208 10 K C 1.859 178.500 176.600 0.068 0.000 1.047 10 K CA 1.649 57.958 56.287 0.036 0.000 0.927 10 K CB -0.784 31.735 32.500 0.031 0.000 0.716 10 K HN 0.064 nan 8.250 nan 0.000 0.450 11 V N 0.397 120.352 119.914 0.068 0.000 2.591 11 V HA -0.019 4.101 4.120 0.000 0.000 0.249 11 V C 2.073 178.252 176.094 0.142 0.000 1.053 11 V CA 1.274 63.643 62.300 0.114 0.000 1.068 11 V CB -0.192 31.644 31.823 0.022 0.000 0.689 11 V HN 0.423 nan 8.190 nan 0.000 0.462 12 I N -0.339 120.270 120.570 0.065 0.000 2.202 12 I HA -0.263 3.907 4.170 0.000 0.000 0.242 12 I C 2.580 178.739 176.117 0.070 0.000 1.091 12 I CA 1.606 62.936 61.300 0.050 0.000 1.368 12 I CB -0.380 37.624 38.000 0.006 0.000 1.058 12 I HN 0.367 nan 8.210 nan 0.000 0.410 13 Q N 0.495 120.326 119.800 0.052 0.000 2.046 13 Q HA -0.265 4.075 4.340 0.000 0.000 0.200 13 Q C 2.027 178.048 176.000 0.036 0.000 0.975 13 Q CA 1.595 57.415 55.803 0.028 0.000 0.836 13 Q CB -0.286 28.463 28.738 0.018 0.000 0.896 13 Q HN 0.292 nan 8.270 nan 0.000 0.428 14 E N 0.150 120.392 120.200 0.070 0.000 2.396 14 E HA -0.170 4.180 4.350 0.000 0.000 0.200 14 E C 0.625 177.145 176.600 -0.134 0.000 1.023 14 E CA 1.164 57.566 56.400 0.003 0.000 0.857 14 E CB 0.004 29.747 29.700 0.073 0.000 0.775 14 E HN 0.347 nan 8.360 nan 0.000 0.525 15 F N -0.845 119.082 119.950 -0.038 0.000 2.778 15 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 15 F C 0.951 176.713 175.800 -0.065 0.000 1.073 15 F CA 0.178 58.153 58.000 -0.042 0.000 1.218 15 F CB -0.212 38.766 39.000 -0.037 0.000 1.037 15 F HN -0.008 nan 8.300 nan 0.000 0.594 16 A N 1.128 123.979 122.820 0.051 0.000 2.587 16 A HA 0.032 4.352 4.320 0.000 0.000 0.233 16 A C 1.516 179.031 177.584 -0.114 0.000 1.049 16 A CA -0.127 51.853 52.037 -0.095 0.000 0.754 16 A CB 0.332 19.231 19.000 -0.169 0.000 0.977 16 A HN 0.246 nan 8.150 nan 0.000 0.509 17 R N 0.477 120.860 120.500 -0.194 0.000 2.148 17 R HA 0.002 4.342 4.340 0.000 0.000 0.227 17 R C -0.209 176.160 176.300 0.115 0.000 1.103 17 R CA 1.293 57.384 56.100 -0.015 0.000 0.983 17 R CB -0.749 29.616 30.300 0.109 0.000 0.874 17 R HN 0.851 nan 8.270 nan 0.000 0.451 18 F N -2.201 117.765 119.950 0.027 0.000 2.719 18 F HA 0.467 4.994 4.527 -0.000 0.000 0.309 18 F C -2.939 172.873 175.800 0.021 0.000 1.138 18 F CA -3.224 54.787 58.000 0.018 0.000 0.943 18 F CB 0.582 39.593 39.000 0.017 0.000 1.304 18 F HN -0.256 nan 8.300 nan 0.000 0.445 19 P HA 0.216 nan 4.420 nan 0.000 0.263 19 P C 0.711 178.103 177.300 0.153 0.000 1.175 19 P CA 1.688 64.857 63.100 0.115 0.000 0.761 19 P CB 0.808 32.582 31.700 0.124 0.000 0.794 20 G N 1.976 110.790 108.800 0.024 0.000 2.195 20 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 20 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 20 G C 0.097 174.946 174.900 -0.085 0.000 0.984 20 G CA 0.215 45.339 45.100 0.040 0.000 0.633 20 G HN 0.717 nan 8.290 nan 0.000 0.525 21 D N 1.304 121.462 120.400 -0.402 0.000 2.342 21 D HA 0.492 5.132 4.640 0.000 0.000 0.260 21 D C 1.719 177.874 176.300 -0.243 0.000 1.278 21 D CA 0.948 54.604 54.000 -0.573 0.000 0.910 21 D CB 0.630 40.807 40.800 -1.038 0.000 1.079 21 D HN 0.374 nan 8.370 nan 0.000 0.496 22 T N -0.263 114.213 114.554 -0.129 0.000 3.056 22 T HA 0.201 4.551 4.350 0.000 0.000 0.243 22 T C 1.453 176.121 174.700 -0.053 0.000 0.995 22 T CA 0.159 62.216 62.100 -0.071 0.000 1.091 22 T CB 0.127 68.973 68.868 -0.037 0.000 0.990 22 T HN 0.270 nan 8.240 nan 0.000 0.464 23 G N 2.461 111.238 108.800 -0.039 0.000 3.959 23 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 23 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 23 G C 0.196 175.090 174.900 -0.010 0.000 1.211 23 G CA -0.127 44.959 45.100 -0.023 0.000 1.001 23 G HN 0.699 nan 8.290 nan 0.000 0.561 24 S N -1.405 114.285 115.700 -0.017 0.000 2.646 24 S HA 0.327 4.797 4.470 0.000 0.000 0.276 24 S C 1.476 176.097 174.600 0.035 0.000 1.222 24 S CA 0.070 58.283 58.200 0.021 0.000 1.014 24 S CB 1.581 64.786 63.200 0.010 0.000 0.991 24 S HN -0.026 nan 8.310 nan 0.000 0.533 25 T N 1.850 116.453 114.554 0.082 0.000 2.760 25 T HA -0.128 4.222 4.350 0.000 0.000 0.269 25 T C 1.375 176.123 174.700 0.080 0.000 1.047 25 T CA 2.249 64.409 62.100 0.100 0.000 1.139 25 T CB -0.470 68.519 68.868 0.202 0.000 0.855 25 T HN 0.755 nan 8.240 nan 0.000 0.471 26 E N 0.294 120.546 120.200 0.087 0.000 2.016 26 E HA -0.020 4.330 4.350 0.000 0.000 0.190 26 E C 2.420 179.036 176.600 0.026 0.000 0.985 26 E CA 0.597 57.061 56.400 0.106 0.000 0.802 26 E CB -0.506 29.302 29.700 0.180 0.000 0.762 26 E HN 0.196 nan 8.360 nan 0.000 0.448 27 V N 1.222 121.148 119.914 0.021 0.000 2.324 27 V HA -0.351 3.769 4.120 0.000 0.000 0.250 27 V C 2.241 178.277 176.094 -0.097 0.000 1.060 27 V CA 2.079 64.356 62.300 -0.038 0.000 1.042 27 V CB -0.617 31.187 31.823 -0.032 0.000 0.650 27 V HN 0.286 nan 8.190 nan 0.000 0.450 28 Q N -0.606 119.158 119.800 -0.060 0.000 2.020 28 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 28 Q C 2.378 178.324 176.000 -0.090 0.000 0.982 28 Q CA 1.862 57.627 55.803 -0.064 0.000 0.838 28 Q CB -0.355 28.362 28.738 -0.035 0.000 0.899 28 Q HN 0.528 nan 8.270 nan 0.000 0.423 29 V N 0.939 120.805 119.914 -0.079 0.000 2.594 29 V HA -0.284 3.836 4.120 0.000 0.000 0.253 29 V C 2.111 178.084 176.094 -0.202 0.000 1.069 29 V CA 1.672 63.916 62.300 -0.093 0.000 1.082 29 V CB -0.870 30.931 31.823 -0.036 0.000 0.680 29 V HN 0.399 nan 8.190 nan 0.000 0.469 30 A N -0.263 122.343 122.820 -0.357 0.000 1.841 30 A HA -0.123 4.197 4.320 0.000 0.000 0.214 30 A C 2.081 179.460 177.584 -0.341 0.000 1.195 30 A CA 1.540 53.206 52.037 -0.619 0.000 0.611 30 A CB -0.593 17.695 19.000 -1.186 0.000 0.835 30 A HN 0.372 nan 8.150 nan 0.000 0.443 31 L N -0.098 120.982 121.223 -0.239 0.000 1.971 31 L HA -0.218 4.122 4.340 0.000 0.000 0.215 31 L C 2.606 179.410 176.870 -0.111 0.000 1.072 31 L CA 1.687 56.442 54.840 -0.143 0.000 0.758 31 L CB -1.185 40.814 42.059 -0.101 0.000 0.889 31 L HN 0.401 nan 8.230 nan 0.000 0.433 32 L N -1.272 119.891 121.223 -0.099 0.000 1.990 32 L HA -0.319 4.021 4.340 0.000 0.000 0.213 32 L C 2.360 179.188 176.870 -0.070 0.000 1.072 32 L CA 2.046 56.844 54.840 -0.071 0.000 0.755 32 L CB -1.025 40.999 42.059 -0.058 0.000 0.889 32 L HN 0.320 nan 8.230 nan 0.000 0.432 33 T N 0.143 114.642 114.554 -0.093 0.000 2.822 33 T HA -0.237 4.113 4.350 0.000 0.000 0.270 33 T C 1.838 176.498 174.700 -0.065 0.000 1.064 33 T CA 1.193 63.246 62.100 -0.079 0.000 1.131 33 T CB -0.184 68.620 68.868 -0.107 0.000 0.858 33 T HN 0.245 nan 8.240 nan 0.000 0.483 34 L N 0.358 121.533 121.223 -0.080 0.000 2.023 34 L HA -0.039 4.301 4.340 0.000 0.000 0.205 34 L C 2.832 179.681 176.870 -0.035 0.000 1.073 34 L CA 1.407 56.214 54.840 -0.056 0.000 0.745 34 L CB -0.216 41.805 42.059 -0.064 0.000 0.900 34 L HN 0.166 nan 8.230 nan 0.000 0.435 35 R N -0.059 120.418 120.500 -0.039 0.000 2.083 35 R HA -0.182 4.158 4.340 0.000 0.000 0.237 35 R C 2.179 178.470 176.300 -0.015 0.000 1.137 35 R CA 1.632 57.715 56.100 -0.027 0.000 0.951 35 R CB -0.460 29.821 30.300 -0.032 0.000 0.851 35 R HN 0.397 nan 8.270 nan 0.000 0.434 36 I N 1.155 121.714 120.570 -0.019 0.000 2.163 36 I HA -0.322 3.848 4.170 0.000 0.000 0.243 36 I C 1.754 177.875 176.117 0.007 0.000 1.085 36 I CA 1.605 62.901 61.300 -0.007 0.000 1.347 36 I CB -0.470 37.522 38.000 -0.014 0.000 1.044 36 I HN 0.314 nan 8.210 nan 0.000 0.408 37 N N 0.299 118.999 118.700 0.001 0.000 2.142 37 N HA -0.190 4.550 4.740 0.000 0.000 0.186 37 N C 1.991 177.514 175.510 0.021 0.000 1.023 37 N CA 0.674 53.730 53.050 0.010 0.000 0.852 37 N CB -0.096 38.393 38.487 0.002 0.000 0.998 37 N HN 0.204 nan 8.380 nan 0.000 0.424 38 R N 1.046 121.555 120.500 0.015 0.000 2.189 38 R HA 0.024 4.364 4.340 0.000 0.000 0.223 38 R C 2.026 178.356 176.300 0.051 0.000 1.092 38 R CA 0.565 56.680 56.100 0.024 0.000 0.989 38 R CB -0.013 30.291 30.300 0.006 0.000 0.876 38 R HN 0.274 nan 8.270 nan 0.000 0.457 39 L N -0.661 120.595 121.223 0.054 0.000 2.168 39 L HA -0.003 4.337 4.340 0.000 0.000 0.203 39 L C 1.693 178.648 176.870 0.141 0.000 1.078 39 L CA 1.015 55.914 54.840 0.099 0.000 0.780 39 L CB -0.073 42.025 42.059 0.066 0.000 0.939 39 L HN 0.180 nan 8.230 nan 0.000 0.451 40 S N -0.099 115.656 115.700 0.092 0.000 2.442 40 S HA -0.206 4.264 4.470 0.000 0.000 0.236 40 S C 1.595 176.240 174.600 0.075 0.000 1.007 40 S CA 1.260 59.511 58.200 0.085 0.000 0.965 40 S CB -0.104 63.130 63.200 0.058 0.000 0.773 40 S HN 0.386 nan 8.310 nan 0.000 0.504 41 E N 0.977 121.224 120.200 0.077 0.000 2.072 41 E HA -0.121 4.229 4.350 0.000 0.000 0.190 41 E C 1.766 178.412 176.600 0.076 0.000 0.982 41 E CA 1.108 57.543 56.400 0.058 0.000 0.803 41 E CB -0.292 29.438 29.700 0.051 0.000 0.755 41 E HN 0.646 nan 8.360 nan 0.000 0.453 42 H N -0.039 119.047 119.070 0.028 0.000 2.353 42 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 42 H C 1.593 176.961 175.328 0.066 0.000 1.090 42 H CA 1.831 57.911 56.048 0.054 0.000 1.327 42 H CB -0.168 29.648 29.762 0.089 0.000 1.383 42 H HN 0.176 nan 8.280 nan 0.000 0.508 43 L N -0.001 121.231 121.223 0.014 0.000 2.552 43 L HA -0.013 4.327 4.340 0.000 0.000 0.227 43 L C 2.143 178.988 176.870 -0.042 0.000 1.146 43 L CA 0.553 55.371 54.840 -0.038 0.000 0.858 43 L CB -0.167 41.947 42.059 0.092 0.000 0.969 43 L HN 0.265 nan 8.230 nan 0.000 0.451 44 K N -0.250 120.125 120.400 -0.042 0.000 2.031 44 K HA 0.001 4.321 4.320 0.000 0.000 0.205 44 K C 0.886 177.437 176.600 -0.081 0.000 1.049 44 K CA 0.694 56.957 56.287 -0.041 0.000 0.939 44 K CB 0.108 32.589 32.500 -0.031 0.000 0.717 44 K HN 0.035 nan 8.250 nan 0.000 0.438 45 V N 0.811 120.638 119.914 -0.145 0.000 3.262 45 V HA 0.027 4.147 4.120 0.000 0.000 0.313 45 V C 0.107 176.067 176.094 -0.224 0.000 1.070 45 V CA -0.411 61.750 62.300 -0.231 0.000 1.049 45 V CB 0.788 32.375 31.823 -0.393 0.000 1.157 45 V HN 0.535 nan 8.190 nan 0.000 0.454 46 H N -0.081 118.880 119.070 -0.181 0.000 2.527 46 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 46 H C 1.051 176.240 175.328 -0.232 0.000 1.092 46 H CA 0.634 56.535 56.048 -0.246 0.000 1.118 46 H CB -0.763 28.718 29.762 -0.468 0.000 1.536 46 H HN 0.719 nan 8.280 nan 0.000 0.407 47 K N 0.286 120.659 120.400 -0.044 0.000 2.487 47 K HA 0.040 4.360 4.320 0.000 0.000 0.192 47 K C 1.083 177.626 176.600 -0.096 0.000 1.027 47 K CA 0.321 56.576 56.287 -0.053 0.000 1.054 47 K CB 0.348 32.831 32.500 -0.030 0.000 0.824 47 K HN 0.126 nan 8.250 nan 0.000 0.510 48 K N 1.116 121.412 120.400 -0.173 0.000 2.367 48 K HA 0.003 4.323 4.320 0.000 0.000 0.194 48 K C 0.165 176.382 176.600 -0.638 0.000 1.027 48 K CA 0.236 56.275 56.287 -0.413 0.000 1.075 48 K CB 0.096 32.459 32.500 -0.228 0.000 0.845 48 K HN 0.132 nan 8.250 nan 0.000 0.529 49 D N 1.904 122.135 120.400 -0.283 0.000 2.662 49 D HA -0.062 4.578 4.640 0.000 0.000 0.228 49 D C 0.760 177.064 176.300 0.007 0.000 1.093 49 D CA 0.168 54.101 54.000 -0.112 0.000 1.075 49 D CB -0.068 40.737 40.800 0.009 0.000 1.122 49 D HN 0.118 nan 8.370 nan 0.000 0.475 50 H N 0.649 119.793 119.070 0.125 0.000 2.421 50 H HA -0.110 4.446 4.556 0.000 0.000 0.298 50 H C 1.265 176.655 175.328 0.104 0.000 1.087 50 H CA 1.053 57.155 56.048 0.090 0.000 1.330 50 H CB -0.161 29.602 29.762 0.001 0.000 1.388 50 H HN 0.543 nan 8.280 nan 0.000 0.526 51 H N 0.291 119.463 119.070 0.170 0.000 2.321 51 H HA -0.054 4.502 4.556 0.000 0.000 0.300 51 H C 2.441 177.838 175.328 0.116 0.000 1.087 51 H CA 1.627 57.748 56.048 0.122 0.000 1.319 51 H CB 0.018 29.822 29.762 0.070 0.000 1.379 51 H HN 0.145 nan 8.280 nan 0.000 0.501 52 S N -0.595 115.253 115.700 0.246 0.000 2.399 52 S HA -0.207 4.263 4.470 0.000 0.000 0.231 52 S C 2.010 176.714 174.600 0.174 0.000 1.022 52 S CA 1.001 59.311 58.200 0.183 0.000 0.983 52 S CB -0.294 63.037 63.200 0.220 0.000 0.803 52 S HN 0.612 nan 8.310 nan 0.000 0.480 53 H N 1.540 120.683 119.070 0.122 0.000 2.421 53 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 53 H C 2.383 177.745 175.328 0.057 0.000 1.087 53 H CA 1.163 57.268 56.048 0.095 0.000 1.330 53 H CB -0.075 29.756 29.762 0.114 0.000 1.388 53 H HN 0.221 nan 8.280 nan 0.000 0.526 54 R N 0.445 120.960 120.500 0.025 0.000 2.148 54 R HA -0.072 4.268 4.340 0.000 0.000 0.227 54 R C 2.343 178.598 176.300 -0.075 0.000 1.103 54 R CA 0.994 57.061 56.100 -0.054 0.000 0.983 54 R CB -0.371 29.925 30.300 -0.007 0.000 0.874 54 R HN 0.411 nan 8.270 nan 0.000 0.451 55 G N 1.091 109.873 108.800 -0.030 0.000 2.421 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 55 G C 1.323 176.188 174.900 -0.060 0.000 1.143 55 G CA 0.253 45.337 45.100 -0.026 0.000 0.784 55 G HN 0.286 nan 8.290 nan 0.000 0.541 56 L N 0.163 121.327 121.223 -0.097 0.000 2.017 56 L HA 0.080 4.420 4.340 0.000 0.000 0.208 56 L C 2.563 179.343 176.870 -0.150 0.000 1.073 56 L CA 1.324 56.097 54.840 -0.112 0.000 0.745 56 L CB -0.622 41.361 42.059 -0.128 0.000 0.894 56 L HN 0.096 nan 8.230 nan 0.000 0.432 57 L N -0.799 120.273 121.223 -0.251 0.000 2.043 57 L HA -0.268 4.072 4.340 0.000 0.000 0.212 57 L C 2.539 179.352 176.870 -0.094 0.000 1.075 57 L CA 2.131 56.862 54.840 -0.182 0.000 0.752 57 L CB -0.820 41.120 42.059 -0.199 0.000 0.891 57 L HN 0.336 nan 8.230 nan 0.000 0.432 58 M N -2.197 117.355 119.600 -0.080 0.000 2.086 58 M HA -0.263 4.217 4.480 0.000 0.000 0.261 58 M C 2.307 178.583 176.300 -0.041 0.000 1.067 58 M CA 1.759 57.029 55.300 -0.049 0.000 1.116 58 M CB -0.413 32.164 32.600 -0.039 0.000 1.348 58 M HN 0.243 nan 8.290 nan 0.000 0.407 59 M N -0.510 119.064 119.600 -0.044 0.000 2.086 59 M HA -0.170 4.310 4.480 0.000 0.000 0.261 59 M C 2.153 178.435 176.300 -0.030 0.000 1.067 59 M CA 1.259 56.538 55.300 -0.035 0.000 1.116 59 M CB -0.589 31.990 32.600 -0.034 0.000 1.348 59 M HN 0.096 nan 8.290 nan 0.000 0.407 60 V N 0.378 120.271 119.914 -0.035 0.000 2.594 60 V HA -0.168 3.952 4.120 0.000 0.000 0.253 60 V C 2.501 178.586 176.094 -0.014 0.000 1.069 60 V CA 2.021 64.308 62.300 -0.022 0.000 1.082 60 V CB -1.446 30.362 31.823 -0.025 0.000 0.680 60 V HN 0.637 nan 8.190 nan 0.000 0.469 61 G N -1.042 107.745 108.800 -0.022 0.000 2.414 61 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 61 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 61 G C 1.465 176.360 174.900 -0.009 0.000 1.188 61 G CA 0.935 46.026 45.100 -0.014 0.000 0.783 61 G HN 0.457 nan 8.290 nan 0.000 0.537 62 Q N 0.448 120.239 119.800 -0.015 0.000 2.014 62 Q HA -0.113 4.227 4.340 0.000 0.000 0.207 62 Q C 2.538 178.535 176.000 -0.004 0.000 0.993 62 Q CA 2.115 57.910 55.803 -0.014 0.000 0.850 62 Q CB -0.479 28.246 28.738 -0.022 0.000 0.916 62 Q HN 0.485 nan 8.270 nan 0.000 0.417 63 R N -0.462 120.035 120.500 -0.004 0.000 2.113 63 R HA -0.211 4.129 4.340 0.000 0.000 0.244 63 R C 2.366 178.686 176.300 0.034 0.000 1.142 63 R CA 1.991 58.096 56.100 0.008 0.000 0.953 63 R CB -0.161 30.138 30.300 -0.001 0.000 0.860 63 R HN 0.211 nan 8.270 nan 0.000 0.438 64 R N -0.260 120.258 120.500 0.030 0.000 2.080 64 R HA -0.102 4.238 4.340 0.000 0.000 0.236 64 R C 2.466 178.795 176.300 0.049 0.000 1.137 64 R CA 1.955 58.081 56.100 0.045 0.000 0.943 64 R CB -0.191 30.127 30.300 0.030 0.000 0.846 64 R HN 0.267 nan 8.270 nan 0.000 0.431 65 R N 0.293 120.812 120.500 0.031 0.000 2.159 65 R HA -0.116 4.224 4.340 0.000 0.000 0.237 65 R C 2.260 178.594 176.300 0.057 0.000 1.131 65 R CA 1.069 57.188 56.100 0.032 0.000 0.982 65 R CB -0.243 30.062 30.300 0.008 0.000 0.868 65 R HN 0.259 nan 8.270 nan 0.000 0.453 66 L N 0.249 121.507 121.223 0.058 0.000 2.007 66 L HA -0.141 4.199 4.340 0.000 0.000 0.205 66 L C 2.394 179.364 176.870 0.167 0.000 1.073 66 L CA 1.031 55.926 54.840 0.092 0.000 0.744 66 L CB -0.456 41.637 42.059 0.057 0.000 0.898 66 L HN 0.171 nan 8.230 nan 0.000 0.435 67 L N -0.207 121.109 121.223 0.155 0.000 2.051 67 L HA -0.301 4.039 4.340 0.000 0.000 0.214 67 L C 2.883 179.837 176.870 0.141 0.000 1.076 67 L CA 1.406 56.390 54.840 0.240 0.000 0.758 67 L CB -0.521 41.708 42.059 0.284 0.000 0.890 67 L HN 0.311 nan 8.230 nan 0.000 0.433 68 R N -0.801 119.744 120.500 0.075 0.000 2.083 68 R HA -0.271 4.069 4.340 0.000 0.000 0.237 68 R C 2.473 178.775 176.300 0.003 0.000 1.137 68 R CA 2.057 58.148 56.100 -0.015 0.000 0.951 68 R CB -0.568 29.742 30.300 0.018 0.000 0.851 68 R HN 0.281 nan 8.270 nan 0.000 0.434 69 Y N 1.326 121.605 120.300 -0.035 0.000 2.081 69 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 69 Y C 2.008 177.892 175.900 -0.027 0.000 1.163 69 Y CA 1.902 59.988 58.100 -0.024 0.000 1.135 69 Y CB -0.528 37.934 38.460 0.002 0.000 0.970 69 Y HN 0.075 nan 8.280 nan 0.000 0.498 70 L N 0.008 121.237 121.223 0.010 0.000 1.955 70 L HA -0.318 4.022 4.340 0.000 0.000 0.213 70 L C 2.671 179.446 176.870 -0.160 0.000 1.072 70 L CA 2.174 56.984 54.840 -0.050 0.000 0.755 70 L CB -0.904 41.277 42.059 0.204 0.000 0.888 70 L HN 0.349 nan 8.230 nan 0.000 0.432 71 Q N 0.136 119.727 119.800 -0.348 0.000 2.344 71 Q HA -0.281 4.059 4.340 0.000 0.000 0.212 71 Q C 1.991 177.801 176.000 -0.316 0.000 0.991 71 Q CA 1.857 57.280 55.803 -0.632 0.000 0.897 71 Q CB -0.315 27.660 28.738 -1.272 0.000 0.915 71 Q HN 0.292 nan 8.270 nan 0.000 0.438 72 R N -0.967 119.377 120.500 -0.260 0.000 2.282 72 R HA 0.046 4.386 4.340 0.000 0.000 0.195 72 R C 0.753 176.924 176.300 -0.215 0.000 0.909 72 R CA 0.656 56.636 56.100 -0.200 0.000 1.039 72 R CB 0.488 30.693 30.300 -0.159 0.000 1.015 72 R HN 0.277 nan 8.270 nan 0.000 0.513 73 E N -0.204 119.815 120.200 -0.301 0.000 2.389 73 E HA 0.050 4.400 4.350 0.000 0.000 0.199 73 E C -0.375 176.128 176.600 -0.161 0.000 0.978 73 E CA 0.368 56.590 56.400 -0.296 0.000 0.912 73 E CB 0.747 30.107 29.700 -0.567 0.000 0.907 73 E HN 0.134 nan 8.360 nan 0.000 0.494 74 D N -0.040 120.292 120.400 -0.114 0.000 3.036 74 D HA 0.051 4.691 4.640 0.000 0.000 0.244 74 D C -2.126 174.189 176.300 0.024 0.000 1.337 74 D CA -1.218 52.762 54.000 -0.033 0.000 0.829 74 D CB 0.879 41.674 40.800 -0.008 0.000 1.478 74 D HN -0.189 nan 8.370 nan 0.000 0.570 75 P HA -0.226 nan 4.420 nan 0.000 0.220 75 P C 1.040 178.423 177.300 0.138 0.000 1.142 75 P CA 1.088 64.233 63.100 0.074 0.000 0.801 75 P CB 0.735 32.449 31.700 0.023 0.000 0.764 76 E N 0.755 121.005 120.200 0.084 0.000 2.014 76 E HA -0.090 4.260 4.350 0.000 0.000 0.190 76 E C 2.315 178.962 176.600 0.078 0.000 0.980 76 E CA 1.065 57.507 56.400 0.069 0.000 0.807 76 E CB -0.698 29.026 29.700 0.040 0.000 0.770 76 E HN 0.030 nan 8.360 nan 0.000 0.451 77 R N -0.616 119.931 120.500 0.079 0.000 2.117 77 R HA -0.214 4.126 4.340 0.000 0.000 0.243 77 R C 2.373 178.735 176.300 0.103 0.000 1.143 77 R CA 1.581 57.729 56.100 0.080 0.000 0.968 77 R CB -0.756 29.595 30.300 0.085 0.000 0.863 77 R HN 0.302 nan 8.270 nan 0.000 0.444 78 Y N 1.849 122.160 120.300 0.018 0.000 2.006 78 Y HA -0.334 4.216 4.550 -0.000 0.000 0.266 78 Y C 2.544 178.461 175.900 0.029 0.000 1.133 78 Y CA 2.102 60.216 58.100 0.023 0.000 1.098 78 Y CB -0.484 37.981 38.460 0.007 0.000 0.969 78 Y HN -0.164 nan 8.280 nan 0.000 0.482 79 R N 1.287 121.705 120.500 -0.137 0.000 2.159 79 R HA -0.132 4.208 4.340 0.000 0.000 0.237 79 R C 2.007 178.222 176.300 -0.141 0.000 1.131 79 R CA 1.491 57.464 56.100 -0.211 0.000 0.982 79 R CB -1.207 29.078 30.300 -0.025 0.000 0.868 79 R HN 0.525 nan 8.270 nan 0.000 0.453 80 A N 0.636 123.415 122.820 -0.068 0.000 1.841 80 A HA -0.082 4.238 4.320 0.000 0.000 0.214 80 A C 2.275 179.836 177.584 -0.039 0.000 1.195 80 A CA 1.309 53.323 52.037 -0.039 0.000 0.611 80 A CB -0.843 18.152 19.000 -0.008 0.000 0.835 80 A HN 0.382 nan 8.150 nan 0.000 0.443 81 L N -0.215 120.995 121.223 -0.022 0.000 1.978 81 L HA -0.249 4.091 4.340 0.000 0.000 0.218 81 L C 2.526 179.397 176.870 0.002 0.000 1.075 81 L CA 1.988 56.856 54.840 0.046 0.000 0.767 81 L CB -0.435 41.657 42.059 0.056 0.000 0.890 81 L HN 0.478 nan 8.230 nan 0.000 0.434 82 I N -0.434 120.046 120.570 -0.151 0.000 2.039 82 I HA -0.385 3.785 4.170 0.000 0.000 0.233 82 I C 2.641 178.715 176.117 -0.072 0.000 1.040 82 I CA 1.790 62.995 61.300 -0.158 0.000 1.308 82 I CB -0.746 37.063 38.000 -0.318 0.000 1.035 82 I HN 0.437 nan 8.210 nan 0.000 0.392 83 E N 1.599 121.747 120.200 -0.086 0.000 2.136 83 E HA -0.354 3.996 4.350 0.000 0.000 0.208 83 E C 2.082 178.675 176.600 -0.012 0.000 1.035 83 E CA 2.252 58.625 56.400 -0.045 0.000 0.838 83 E CB -0.240 29.432 29.700 -0.046 0.000 0.748 83 E HN 0.402 nan 8.360 nan 0.000 0.459 84 K N 0.024 120.427 120.400 0.004 0.000 1.985 84 K HA -0.148 4.172 4.320 0.000 0.000 0.210 84 K C 2.647 179.308 176.600 0.103 0.000 1.047 84 K CA 1.512 57.818 56.287 0.033 0.000 0.932 84 K CB -0.222 32.286 32.500 0.014 0.000 0.716 84 K HN 0.141 nan 8.250 nan 0.000 0.439 85 L N -0.987 120.329 121.223 0.154 0.000 1.961 85 L HA -0.113 4.227 4.340 0.000 0.000 0.210 85 L C 1.399 178.302 176.870 0.055 0.000 1.072 85 L CA 1.587 56.505 54.840 0.130 0.000 0.749 85 L CB -0.310 41.786 42.059 0.063 0.000 0.889 85 L HN 0.732 nan 8.230 nan 0.000 0.432 86 G N -0.916 107.896 108.800 0.021 0.000 2.157 86 G HA2 -0.105 3.855 3.960 0.000 0.000 0.114 86 G HA3 -0.105 3.855 3.960 0.000 0.000 0.114 86 G C -0.011 174.888 174.900 -0.002 0.000 1.041 86 G CA -0.537 44.567 45.100 0.007 0.000 0.714 86 G HN 0.128 nan 8.290 nan 0.000 0.492 87 I N -0.411 120.152 120.570 -0.013 0.000 3.322 87 I HA 0.468 4.638 4.170 0.000 0.000 0.296 87 I C 1.782 177.894 176.117 -0.008 0.000 1.101 87 I CA -0.527 60.767 61.300 -0.011 0.000 1.166 87 I CB 0.626 38.616 38.000 -0.018 0.000 1.475 87 I HN 0.215 nan 8.210 nan 0.000 0.665 88 R N 0.600 121.104 120.500 0.008 0.000 1.187 88 R HA -0.133 4.207 4.340 0.000 0.000 0.020 88 R C 0.294 176.604 176.300 0.018 0.000 0.960 88 R CA 0.959 57.071 56.100 0.020 0.000 1.987 88 R CB -2.318 27.991 30.300 0.014 0.000 0.137 88 R HN 1.348 nan 8.270 nan 0.000 0.732 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925