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 3knl_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 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 2 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 3 I N 1.608 122.158 120.570 -0.034 0.000 2.452 3 I HA 0.397 4.567 4.170 0.000 0.000 0.287 3 I C 0.236 176.339 176.117 -0.023 0.000 1.079 3 I CA 0.097 61.381 61.300 -0.027 0.000 1.387 3 I CB -0.531 37.451 38.000 -0.030 0.000 1.404 3 I HN 0.410 nan 8.210 nan 0.000 0.522 4 T N 3.293 117.836 114.554 -0.017 0.000 2.909 4 T HA 0.320 4.670 4.350 0.000 0.000 0.289 4 T C 1.261 175.954 174.700 -0.012 0.000 1.005 4 T CA -0.713 61.378 62.100 -0.015 0.000 1.084 4 T CB 1.429 70.290 68.868 -0.011 0.000 0.975 4 T HN 0.739 nan 8.240 nan 0.000 0.509 5 K N 1.051 121.444 120.400 -0.012 0.000 2.242 5 K HA -0.274 4.047 4.320 0.000 0.000 0.206 5 K C 1.100 177.696 176.600 -0.006 0.000 1.045 5 K CA 1.695 57.976 56.287 -0.010 0.000 0.930 5 K CB -0.327 32.168 32.500 -0.009 0.000 0.726 5 K HN 0.600 nan 8.250 nan 0.000 0.462 6 E N 1.759 121.956 120.200 -0.005 0.000 2.002 6 E HA -0.149 4.201 4.350 0.000 0.000 0.196 6 E C 1.862 178.462 176.600 0.001 0.000 0.974 6 E CA 1.517 57.916 56.400 -0.001 0.000 0.853 6 E CB -0.389 29.310 29.700 -0.001 0.000 0.808 6 E HN 0.521 nan 8.360 nan 0.000 0.492 7 E N 1.264 121.465 120.200 0.001 0.000 2.312 7 E HA -0.395 3.956 4.350 0.000 0.000 0.209 7 E C 1.840 178.443 176.600 0.005 0.000 1.047 7 E CA 1.782 58.185 56.400 0.005 0.000 0.840 7 E CB -0.314 29.387 29.700 0.002 0.000 0.738 7 E HN 0.039 nan 8.360 nan 0.000 0.478 8 K N 1.069 121.468 120.400 -0.003 0.000 1.978 8 K HA -0.237 4.083 4.320 0.000 0.000 0.214 8 K C 2.367 178.968 176.600 0.002 0.000 1.049 8 K CA 1.959 58.241 56.287 -0.008 0.000 0.939 8 K CB -0.071 32.421 32.500 -0.013 0.000 0.721 8 K HN 0.033 nan 8.250 nan 0.000 0.441 9 Q N 1.055 120.857 119.800 0.004 0.000 2.014 9 Q HA -0.253 4.088 4.340 0.000 0.000 0.207 9 Q C 2.053 178.068 176.000 0.025 0.000 0.993 9 Q CA 2.493 58.302 55.803 0.010 0.000 0.850 9 Q CB -0.707 28.035 28.738 0.006 0.000 0.916 9 Q HN 0.664 nan 8.270 nan 0.000 0.417 10 K N 0.264 120.680 120.400 0.027 0.000 2.071 10 K HA -0.206 4.115 4.320 0.000 0.000 0.217 10 K C 2.011 178.657 176.600 0.077 0.000 1.054 10 K CA 2.327 58.637 56.287 0.038 0.000 0.937 10 K CB -1.022 31.499 32.500 0.034 0.000 0.719 10 K HN 0.026 nan 8.250 nan 0.000 0.454 11 V N 1.751 121.725 119.914 0.101 0.000 2.252 11 V HA -0.282 3.838 4.120 0.000 0.000 0.249 11 V C 2.523 178.769 176.094 0.254 0.000 1.056 11 V CA 2.234 64.656 62.300 0.203 0.000 1.022 11 V CB -0.577 31.291 31.823 0.075 0.000 0.641 11 V HN 0.360 nan 8.190 nan 0.000 0.445 12 I N -0.199 120.435 120.570 0.107 0.000 2.127 12 I HA -0.295 3.876 4.170 0.000 0.000 0.241 12 I C 2.066 178.225 176.117 0.070 0.000 1.075 12 I CA 1.653 62.997 61.300 0.074 0.000 1.334 12 I CB -0.452 37.557 38.000 0.016 0.000 1.040 12 I HN 0.342 nan 8.210 nan 0.000 0.405 13 Q N 0.351 120.176 119.800 0.042 0.000 2.259 13 Q HA -0.081 4.259 4.340 0.000 0.000 0.228 13 Q C 0.763 176.767 176.000 0.006 0.000 0.909 13 Q CA 0.217 56.027 55.803 0.011 0.000 0.948 13 Q CB 0.120 28.862 28.738 0.005 0.000 1.041 13 Q HN 0.342 nan 8.270 nan 0.000 0.445 14 E N -1.231 118.988 120.200 0.032 0.000 2.673 14 E HA 0.083 4.433 4.350 0.000 0.000 0.215 14 E C -0.245 176.214 176.600 -0.234 0.000 0.935 14 E CA 0.134 56.492 56.400 -0.069 0.000 1.341 14 E CB 0.278 29.968 29.700 -0.017 0.000 1.277 14 E HN 0.232 nan 8.360 nan 0.000 0.667 15 F N 0.532 120.453 119.950 -0.047 0.000 2.781 15 F HA 0.581 5.108 4.527 0.000 0.000 0.322 15 F C 0.544 176.298 175.800 -0.077 0.000 1.108 15 F CA -0.100 57.870 58.000 -0.050 0.000 1.179 15 F CB 0.897 39.871 39.000 -0.042 0.000 1.072 15 F HN 0.070 nan 8.300 nan 0.000 0.545 16 A N 0.508 123.331 122.820 0.005 0.000 2.425 16 A HA 0.297 4.617 4.320 0.000 0.000 0.249 16 A C 1.437 178.946 177.584 -0.126 0.000 1.084 16 A CA -0.285 51.678 52.037 -0.123 0.000 0.781 16 A CB 0.493 19.385 19.000 -0.180 0.000 1.019 16 A HN 0.234 nan 8.150 nan 0.000 0.490 17 R N 0.397 120.775 120.500 -0.204 0.000 2.323 17 R HA 0.108 4.448 4.340 0.000 0.000 0.198 17 R C -0.988 175.414 176.300 0.169 0.000 0.988 17 R CA 0.601 56.702 56.100 0.002 0.000 1.041 17 R CB -0.844 29.531 30.300 0.126 0.000 0.926 17 R HN 0.834 nan 8.270 nan 0.000 0.476 18 F N -3.542 116.422 119.950 0.023 0.000 2.625 18 F HA 0.284 4.811 4.527 0.000 0.000 0.311 18 F C -3.130 172.681 175.800 0.017 0.000 0.999 18 F CA -2.809 55.200 58.000 0.015 0.000 1.056 18 F CB -0.020 38.989 39.000 0.016 0.000 1.311 18 F HN -0.246 nan 8.300 nan 0.000 0.548 19 P HA 0.227 nan 4.420 nan 0.000 0.258 19 P C 0.892 178.234 177.300 0.070 0.000 1.136 19 P CA 2.675 65.806 63.100 0.052 0.000 0.761 19 P CB 0.273 32.024 31.700 0.085 0.000 0.724 20 G N 3.105 111.881 108.800 -0.040 0.000 2.376 20 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 20 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 20 G C 0.232 175.052 174.900 -0.134 0.000 1.032 20 G CA -0.027 45.063 45.100 -0.016 0.000 0.641 20 G HN 0.652 nan 8.290 nan 0.000 0.503 21 D N 2.622 122.748 120.400 -0.458 0.000 2.497 21 D HA 0.275 4.915 4.640 0.000 0.000 0.285 21 D C 1.501 177.671 176.300 -0.217 0.000 1.452 21 D CA 1.236 54.920 54.000 -0.528 0.000 1.132 21 D CB -0.051 40.187 40.800 -0.936 0.000 1.132 21 D HN 0.592 nan 8.370 nan 0.000 0.555 22 T N 0.730 115.221 114.554 -0.105 0.000 3.258 22 T HA 0.556 4.906 4.350 0.000 0.000 0.259 22 T C 0.868 175.546 174.700 -0.036 0.000 0.963 22 T CA -0.120 61.947 62.100 -0.055 0.000 0.919 22 T CB 0.765 69.616 68.868 -0.028 0.000 1.110 22 T HN 0.279 nan 8.240 nan 0.000 0.550 23 G N 1.350 110.126 108.800 -0.041 0.000 2.861 23 G HA2 0.419 4.379 3.960 0.000 0.000 0.140 23 G HA3 0.419 4.379 3.960 0.000 0.000 0.140 23 G C 0.320 175.218 174.900 -0.005 0.000 1.440 23 G CA 0.516 45.607 45.100 -0.015 0.000 0.907 23 G HN 1.143 nan 8.290 nan 0.000 0.686 24 S N -0.665 115.045 115.700 0.016 0.000 2.520 24 S HA -0.265 4.206 4.470 0.000 0.000 0.629 24 S C 1.113 175.750 174.600 0.061 0.000 3.381 24 S CA 2.271 60.501 58.200 0.051 0.000 3.712 24 S CB -1.365 61.854 63.200 0.031 0.000 0.360 24 S HN 1.022 nan 8.310 nan 0.000 1.727 25 T N 0.583 115.197 114.554 0.098 0.000 3.085 25 T HA 0.184 4.535 4.350 0.000 0.000 0.241 25 T C 1.782 176.534 174.700 0.086 0.000 0.988 25 T CA 0.542 62.712 62.100 0.118 0.000 1.117 25 T CB -0.397 68.600 68.868 0.214 0.000 0.978 25 T HN 0.596 nan 8.240 nan 0.000 0.454 26 E N 1.392 121.652 120.200 0.101 0.000 2.086 26 E HA -0.153 4.197 4.350 0.000 0.000 0.205 26 E C 2.315 178.959 176.600 0.073 0.000 1.027 26 E CA 1.294 57.765 56.400 0.119 0.000 0.830 26 E CB -0.628 29.158 29.700 0.143 0.000 0.751 26 E HN 0.270 nan 8.360 nan 0.000 0.456 27 V N 1.332 121.271 119.914 0.042 0.000 2.270 27 V HA -0.262 3.858 4.120 0.000 0.000 0.245 27 V C 2.528 178.559 176.094 -0.104 0.000 1.043 27 V CA 1.835 64.116 62.300 -0.031 0.000 1.014 27 V CB -0.651 31.165 31.823 -0.012 0.000 0.645 27 V HN 0.245 nan 8.190 nan 0.000 0.447 28 Q N -0.284 119.485 119.800 -0.053 0.000 2.118 28 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 28 Q C 2.299 178.245 176.000 -0.090 0.000 0.998 28 Q CA 2.514 58.283 55.803 -0.057 0.000 0.872 28 Q CB -0.535 28.189 28.738 -0.022 0.000 0.925 28 Q HN 0.581 nan 8.270 nan 0.000 0.414 29 V N 0.923 120.787 119.914 -0.083 0.000 2.219 29 V HA -0.358 3.762 4.120 0.000 0.000 0.248 29 V C 2.304 178.267 176.094 -0.217 0.000 1.053 29 V CA 2.069 64.306 62.300 -0.105 0.000 1.009 29 V CB -1.335 30.451 31.823 -0.062 0.000 0.636 29 V HN 0.496 nan 8.190 nan 0.000 0.445 30 A N -0.055 122.512 122.820 -0.422 0.000 1.873 30 A HA -0.262 4.058 4.320 0.000 0.000 0.218 30 A C 2.202 179.549 177.584 -0.395 0.000 1.193 30 A CA 2.394 54.016 52.037 -0.692 0.000 0.629 30 A CB -0.857 17.082 19.000 -1.768 0.000 0.826 30 A HN 0.464 nan 8.150 nan 0.000 0.447 31 L N -0.603 120.440 121.223 -0.300 0.000 2.137 31 L HA -0.178 4.162 4.340 0.000 0.000 0.213 31 L C 2.256 179.049 176.870 -0.128 0.000 1.085 31 L CA 1.733 56.471 54.840 -0.170 0.000 0.760 31 L CB -0.448 41.540 42.059 -0.118 0.000 0.893 31 L HN 0.460 nan 8.230 nan 0.000 0.434 32 L N -2.064 119.084 121.223 -0.126 0.000 2.071 32 L HA -0.130 4.210 4.340 0.000 0.000 0.201 32 L C 2.263 179.080 176.870 -0.089 0.000 1.076 32 L CA 1.379 56.166 54.840 -0.089 0.000 0.755 32 L CB -0.756 41.261 42.059 -0.070 0.000 0.915 32 L HN 0.133 nan 8.230 nan 0.000 0.445 33 T N 0.790 115.279 114.554 -0.109 0.000 2.802 33 T HA -0.242 4.108 4.350 0.000 0.000 0.269 33 T C 1.655 176.306 174.700 -0.081 0.000 1.062 33 T CA 1.591 63.637 62.100 -0.091 0.000 1.133 33 T CB -0.273 68.528 68.868 -0.111 0.000 0.852 33 T HN 0.110 nan 8.240 nan 0.000 0.485 34 L N 1.501 122.664 121.223 -0.099 0.000 1.988 34 L HA 0.027 4.368 4.340 0.000 0.000 0.207 34 L C 2.404 179.243 176.870 -0.053 0.000 1.071 34 L CA 1.670 56.467 54.840 -0.072 0.000 0.744 34 L CB -0.644 41.367 42.059 -0.081 0.000 0.893 34 L HN 0.052 nan 8.230 nan 0.000 0.433 35 R N -0.250 120.216 120.500 -0.057 0.000 2.103 35 R HA -0.174 4.166 4.340 0.000 0.000 0.242 35 R C 2.306 178.583 176.300 -0.039 0.000 1.142 35 R CA 1.987 58.059 56.100 -0.046 0.000 0.960 35 R CB -0.747 29.524 30.300 -0.048 0.000 0.858 35 R HN 0.442 nan 8.270 nan 0.000 0.439 36 I N 1.544 122.089 120.570 -0.042 0.000 2.113 36 I HA -0.306 3.864 4.170 0.000 0.000 0.238 36 I C 1.589 177.691 176.117 -0.025 0.000 1.070 36 I CA 1.637 62.915 61.300 -0.037 0.000 1.332 36 I CB -0.534 37.441 38.000 -0.040 0.000 1.044 36 I HN 0.289 nan 8.210 nan 0.000 0.402 37 N N 0.177 118.863 118.700 -0.023 0.000 2.513 37 N HA -0.160 4.580 4.740 0.000 0.000 0.187 37 N C 1.829 177.339 175.510 0.001 0.000 1.056 37 N CA 0.259 53.303 53.050 -0.010 0.000 0.907 37 N CB 0.014 38.495 38.487 -0.012 0.000 0.954 37 N HN 0.285 nan 8.380 nan 0.000 0.445 38 R N 1.366 121.863 120.500 -0.004 0.000 2.065 38 R HA 0.053 4.393 4.340 0.000 0.000 0.224 38 R C 2.309 178.628 176.300 0.033 0.000 1.161 38 R CA 0.602 56.704 56.100 0.004 0.000 0.923 38 R CB -1.108 29.182 30.300 -0.018 0.000 0.822 38 R HN 0.229 nan 8.270 nan 0.000 0.437 39 L N 0.882 122.121 121.223 0.027 0.000 2.021 39 L HA -0.288 4.052 4.340 0.000 0.000 0.215 39 L C 2.623 179.532 176.870 0.064 0.000 1.074 39 L CA 1.784 56.665 54.840 0.069 0.000 0.760 39 L CB -0.524 41.548 42.059 0.023 0.000 0.889 39 L HN 0.311 nan 8.230 nan 0.000 0.433 40 S N -0.493 115.220 115.700 0.022 0.000 2.381 40 S HA -0.306 4.164 4.470 0.000 0.000 0.230 40 S C 1.826 176.448 174.600 0.037 0.000 1.052 40 S CA 2.214 60.423 58.200 0.016 0.000 1.068 40 S CB -0.111 63.092 63.200 0.006 0.000 0.918 40 S HN 0.433 nan 8.310 nan 0.000 0.448 41 E N -0.556 119.675 120.200 0.050 0.000 2.122 41 E HA -0.006 4.344 4.350 0.000 0.000 0.190 41 E C 1.777 178.434 176.600 0.094 0.000 0.977 41 E CA 1.160 57.596 56.400 0.061 0.000 0.820 41 E CB -0.345 29.387 29.700 0.053 0.000 0.770 41 E HN 0.781 nan 8.360 nan 0.000 0.462 42 H N 0.336 119.415 119.070 0.015 0.000 2.256 42 H HA -0.051 4.505 4.556 0.000 0.000 0.299 42 H C 1.824 177.195 175.328 0.071 0.000 1.071 42 H CA 2.153 58.206 56.048 0.009 0.000 1.280 42 H CB -0.516 29.212 29.762 -0.057 0.000 1.370 42 H HN 0.141 nan 8.280 nan 0.000 0.490 43 L N 0.272 121.361 121.223 -0.224 0.000 2.081 43 L HA -0.199 4.141 4.340 0.000 0.000 0.212 43 L C 2.651 179.475 176.870 -0.078 0.000 1.080 43 L CA 1.789 56.504 54.840 -0.208 0.000 0.754 43 L CB -0.553 41.513 42.059 0.013 0.000 0.893 43 L HN 0.336 nan 8.230 nan 0.000 0.433 44 K N -0.097 120.295 120.400 -0.014 0.000 2.442 44 K HA -0.130 4.190 4.320 0.000 0.000 0.199 44 K C 1.536 178.140 176.600 0.005 0.000 1.044 44 K CA 0.880 57.174 56.287 0.011 0.000 0.941 44 K CB 0.219 32.736 32.500 0.027 0.000 0.759 44 K HN 0.208 nan 8.250 nan 0.000 0.472 45 V N -0.985 118.940 119.914 0.018 0.000 3.307 45 V HA 0.025 4.146 4.120 0.000 0.000 0.244 45 V C 0.010 176.055 176.094 -0.082 0.000 1.196 45 V CA 0.364 62.683 62.300 0.031 0.000 1.132 45 V CB 0.173 32.100 31.823 0.174 0.000 0.875 45 V HN 0.186 nan 8.190 nan 0.000 0.468 46 H N 0.905 119.834 119.070 -0.235 0.000 2.474 46 H HA 0.274 4.830 4.556 0.000 0.000 0.250 46 H C 0.982 176.176 175.328 -0.223 0.000 1.307 46 H CA -0.597 55.310 56.048 -0.235 0.000 1.058 46 H CB -0.124 29.439 29.762 -0.331 0.000 1.693 46 H HN 0.404 nan 8.280 nan 0.000 0.552 47 K N 0.249 120.604 120.400 -0.075 0.000 2.809 47 K HA -0.035 4.285 4.320 0.000 0.000 0.224 47 K C 0.451 176.985 176.600 -0.111 0.000 0.946 47 K CA 0.477 56.732 56.287 -0.053 0.000 1.059 47 K CB 0.092 32.584 32.500 -0.014 0.000 0.877 47 K HN 0.027 nan 8.250 nan 0.000 0.478 48 K N 0.741 121.012 120.400 -0.215 0.000 2.477 48 K HA 0.030 4.350 4.320 0.000 0.000 0.208 48 K C -0.365 175.903 176.600 -0.554 0.000 1.117 48 K CA 0.003 56.042 56.287 -0.412 0.000 1.039 48 K CB 0.683 33.089 32.500 -0.157 0.000 0.937 48 K HN 0.125 nan 8.250 nan 0.000 0.570 49 D N 1.569 121.782 120.400 -0.311 0.000 2.741 49 D HA 0.012 4.652 4.640 0.000 0.000 0.233 49 D C 0.666 176.933 176.300 -0.054 0.000 1.160 49 D CA -0.042 53.903 54.000 -0.092 0.000 1.003 49 D CB 0.091 40.915 40.800 0.041 0.000 1.064 49 D HN 0.103 nan 8.370 nan 0.000 0.503 50 H N 0.403 119.539 119.070 0.111 0.000 2.545 50 H HA -0.059 4.497 4.556 0.000 0.000 0.282 50 H C 0.908 176.221 175.328 -0.025 0.000 1.020 50 H CA 0.830 56.876 56.048 -0.004 0.000 1.243 50 H CB 0.149 29.833 29.762 -0.130 0.000 1.377 50 H HN 0.550 nan 8.280 nan 0.000 0.581 51 H N -0.463 118.692 119.070 0.142 0.000 2.415 51 H HA 0.059 4.615 4.556 0.000 0.000 0.297 51 H C 2.335 177.730 175.328 0.110 0.000 1.048 51 H CA 1.106 57.221 56.048 0.113 0.000 1.365 51 H CB 0.344 30.150 29.762 0.074 0.000 1.421 51 H HN 0.087 nan 8.280 nan 0.000 0.533 52 S N -0.252 115.595 115.700 0.245 0.000 2.383 52 S HA -0.193 4.278 4.470 0.000 0.000 0.227 52 S C 1.974 176.671 174.600 0.162 0.000 1.026 52 S CA 0.958 59.265 58.200 0.178 0.000 0.981 52 S CB -0.236 63.091 63.200 0.212 0.000 0.818 52 S HN 0.563 nan 8.310 nan 0.000 0.472 53 H N 1.902 121.029 119.070 0.095 0.000 2.422 53 H HA -0.059 4.497 4.556 0.000 0.000 0.298 53 H C 2.360 177.721 175.328 0.054 0.000 1.098 53 H CA 1.835 57.928 56.048 0.073 0.000 1.315 53 H CB -0.050 29.765 29.762 0.088 0.000 1.382 53 H HN 0.249 nan 8.280 nan 0.000 0.523 54 R N 0.460 121.084 120.500 0.207 0.000 2.080 54 R HA -0.084 4.256 4.340 0.000 0.000 0.236 54 R C 2.709 179.046 176.300 0.061 0.000 1.137 54 R CA 2.029 58.207 56.100 0.129 0.000 0.943 54 R CB -1.206 29.150 30.300 0.093 0.000 0.846 54 R HN 0.321 nan 8.270 nan 0.000 0.431 55 G N 0.865 109.697 108.800 0.052 0.000 2.418 55 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 55 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 55 G C 1.325 176.213 174.900 -0.019 0.000 1.158 55 G CA 0.813 45.924 45.100 0.019 0.000 0.771 55 G HN 0.361 nan 8.290 nan 0.000 0.545 56 L N 0.579 121.770 121.223 -0.055 0.000 1.971 56 L HA -0.028 4.312 4.340 0.000 0.000 0.215 56 L C 2.617 179.415 176.870 -0.120 0.000 1.072 56 L CA 1.685 56.454 54.840 -0.118 0.000 0.758 56 L CB -0.836 41.076 42.059 -0.244 0.000 0.889 56 L HN 0.219 nan 8.230 nan 0.000 0.433 57 L N -1.183 119.955 121.223 -0.141 0.000 1.990 57 L HA -0.326 4.014 4.340 0.000 0.000 0.213 57 L C 2.642 179.497 176.870 -0.025 0.000 1.072 57 L CA 2.362 57.162 54.840 -0.067 0.000 0.755 57 L CB -0.248 41.819 42.059 0.013 0.000 0.889 57 L HN 0.438 nan 8.230 nan 0.000 0.432 58 M N -1.656 117.937 119.600 -0.011 0.000 2.065 58 M HA -0.339 4.141 4.480 0.000 0.000 0.259 58 M C 2.369 178.661 176.300 -0.014 0.000 1.069 58 M CA 1.857 57.154 55.300 -0.005 0.000 1.110 58 M CB -0.552 32.048 32.600 0.001 0.000 1.328 58 M HN 0.297 nan 8.290 nan 0.000 0.405 59 M N 0.311 119.897 119.600 -0.023 0.000 2.151 59 M HA -0.264 4.217 4.480 0.000 0.000 0.256 59 M C 2.127 178.411 176.300 -0.027 0.000 1.072 59 M CA 1.898 57.181 55.300 -0.028 0.000 1.090 59 M CB -0.382 32.195 32.600 -0.038 0.000 1.294 59 M HN 0.129 nan 8.290 nan 0.000 0.415 60 V N -0.360 119.534 119.914 -0.032 0.000 2.594 60 V HA -0.182 3.939 4.120 0.000 0.000 0.253 60 V C 2.426 178.516 176.094 -0.008 0.000 1.069 60 V CA 1.848 64.135 62.300 -0.022 0.000 1.082 60 V CB -1.585 30.222 31.823 -0.027 0.000 0.680 60 V HN 0.724 nan 8.190 nan 0.000 0.469 61 G N -0.810 107.986 108.800 -0.007 0.000 2.442 61 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 61 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 61 G C 1.525 176.427 174.900 0.004 0.000 1.141 61 G CA 1.042 46.143 45.100 0.002 0.000 0.763 61 G HN 0.494 nan 8.290 nan 0.000 0.554 62 Q N 0.112 119.911 119.800 -0.002 0.000 2.049 62 Q HA 0.088 4.428 4.340 0.000 0.000 0.198 62 Q C 2.523 178.528 176.000 0.008 0.000 0.971 62 Q CA 1.234 57.036 55.803 -0.001 0.000 0.833 62 Q CB -0.320 28.412 28.738 -0.010 0.000 0.896 62 Q HN 0.471 nan 8.270 nan 0.000 0.434 63 R N -0.233 120.269 120.500 0.004 0.000 2.139 63 R HA -0.179 4.161 4.340 0.000 0.000 0.243 63 R C 2.269 178.592 176.300 0.038 0.000 1.145 63 R CA 1.613 57.720 56.100 0.012 0.000 0.976 63 R CB -0.086 30.214 30.300 -0.000 0.000 0.866 63 R HN 0.164 nan 8.270 nan 0.000 0.449 64 R N -0.093 120.427 120.500 0.034 0.000 2.051 64 R HA -0.089 4.251 4.340 0.000 0.000 0.225 64 R C 2.126 178.457 176.300 0.052 0.000 1.155 64 R CA 1.284 57.411 56.100 0.046 0.000 0.945 64 R CB -0.125 30.195 30.300 0.033 0.000 0.840 64 R HN 0.039 nan 8.270 nan 0.000 0.432 65 R N 0.631 121.153 120.500 0.037 0.000 2.115 65 R HA -0.186 4.154 4.340 0.000 0.000 0.239 65 R C 2.258 178.599 176.300 0.069 0.000 1.133 65 R CA 1.752 57.875 56.100 0.039 0.000 0.935 65 R CB -1.040 29.270 30.300 0.017 0.000 0.853 65 R HN 0.173 nan 8.270 nan 0.000 0.433 66 L N 0.256 121.518 121.223 0.065 0.000 1.956 66 L HA -0.215 4.125 4.340 0.000 0.000 0.216 66 L C 2.284 179.252 176.870 0.164 0.000 1.073 66 L CA 1.760 56.662 54.840 0.104 0.000 0.762 66 L CB -1.004 41.097 42.059 0.070 0.000 0.889 66 L HN 0.207 nan 8.230 nan 0.000 0.433 67 L N -1.116 120.193 121.223 0.144 0.000 2.021 67 L HA -0.324 4.016 4.340 0.000 0.000 0.215 67 L C 2.790 179.735 176.870 0.125 0.000 1.074 67 L CA 1.712 56.675 54.840 0.205 0.000 0.760 67 L CB -0.578 41.623 42.059 0.237 0.000 0.889 67 L HN 0.351 nan 8.230 nan 0.000 0.433 68 R N -0.833 119.711 120.500 0.073 0.000 2.103 68 R HA -0.278 4.062 4.340 0.000 0.000 0.242 68 R C 2.441 178.752 176.300 0.019 0.000 1.142 68 R CA 2.209 58.309 56.100 0.000 0.000 0.960 68 R CB -0.539 29.776 30.300 0.025 0.000 0.858 68 R HN 0.306 nan 8.270 nan 0.000 0.439 69 Y N 1.195 121.480 120.300 -0.025 0.000 2.036 69 Y HA -0.292 4.258 4.550 0.001 0.000 0.273 69 Y C 2.063 177.952 175.900 -0.018 0.000 1.135 69 Y CA 1.874 59.964 58.100 -0.017 0.000 1.106 69 Y CB -0.942 37.522 38.460 0.006 0.000 0.976 69 Y HN 0.142 nan 8.280 nan 0.000 0.483 70 L N 1.212 122.412 121.223 -0.040 0.000 2.064 70 L HA -0.307 4.033 4.340 0.000 0.000 0.216 70 L C 2.492 179.271 176.870 -0.153 0.000 1.077 70 L CA 2.578 57.354 54.840 -0.106 0.000 0.766 70 L CB -1.405 40.746 42.059 0.153 0.000 0.890 70 L HN 0.619 nan 8.230 nan 0.000 0.435 71 Q N -0.428 119.212 119.800 -0.267 0.000 2.020 71 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 71 Q C 2.425 178.228 176.000 -0.327 0.000 0.982 71 Q CA 1.968 57.422 55.803 -0.583 0.000 0.838 71 Q CB -0.254 27.839 28.738 -1.075 0.000 0.899 71 Q HN 0.642 nan 8.270 nan 0.000 0.423 72 R N 0.243 120.585 120.500 -0.263 0.000 2.132 72 R HA -0.220 4.121 4.340 0.000 0.000 0.233 72 R C 2.021 178.202 176.300 -0.199 0.000 1.125 72 R CA 2.099 58.086 56.100 -0.188 0.000 0.914 72 R CB -0.376 29.850 30.300 -0.123 0.000 0.845 72 R HN 0.269 nan 8.270 nan 0.000 0.431 73 E N 0.432 120.447 120.200 -0.308 0.000 2.002 73 E HA -0.187 4.163 4.350 0.000 0.000 0.205 73 E C 0.430 176.928 176.600 -0.170 0.000 1.020 73 E CA 1.269 57.495 56.400 -0.289 0.000 0.856 73 E CB -0.459 28.922 29.700 -0.532 0.000 0.788 73 E HN 0.480 nan 8.360 nan 0.000 0.477 74 D N 0.822 121.130 120.400 -0.154 0.000 2.590 74 D HA 0.080 4.720 4.640 0.000 0.000 0.280 74 D C -1.737 174.556 176.300 -0.011 0.000 1.197 74 D CA -2.009 51.954 54.000 -0.061 0.000 0.967 74 D CB 0.818 41.599 40.800 -0.032 0.000 0.987 74 D HN -0.132 nan 8.370 nan 0.000 0.508 75 P HA -0.257 nan 4.420 nan 0.000 0.218 75 P C 1.211 178.602 177.300 0.151 0.000 1.154 75 P CA 1.107 64.224 63.100 0.028 0.000 0.872 75 P CB 0.616 32.306 31.700 -0.017 0.000 0.790 76 E N 1.692 121.940 120.200 0.082 0.000 2.019 76 E HA -0.228 4.122 4.350 0.000 0.000 0.208 76 E C 2.238 178.890 176.600 0.087 0.000 1.030 76 E CA 2.071 58.517 56.400 0.077 0.000 0.856 76 E CB -1.095 28.629 29.700 0.040 0.000 0.781 76 E HN 0.307 nan 8.360 nan 0.000 0.471 77 R N -0.217 120.326 120.500 0.072 0.000 2.316 77 R HA -0.205 4.135 4.340 0.000 0.000 0.232 77 R C 2.390 178.739 176.300 0.082 0.000 1.137 77 R CA 1.509 57.646 56.100 0.063 0.000 1.012 77 R CB -1.004 29.332 30.300 0.060 0.000 0.859 77 R HN 0.386 nan 8.270 nan 0.000 0.474 78 Y N 2.346 122.649 120.300 0.006 0.000 2.130 78 Y HA -0.064 4.486 4.550 0.001 0.000 0.287 78 Y C 2.048 177.959 175.900 0.019 0.000 1.124 78 Y CA 1.329 59.436 58.100 0.011 0.000 1.118 78 Y CB -0.087 38.369 38.460 -0.007 0.000 0.994 78 Y HN -0.128 nan 8.280 nan 0.000 0.497 79 R N 0.807 121.223 120.500 -0.139 0.000 2.159 79 R HA -0.102 4.238 4.340 0.000 0.000 0.237 79 R C 2.460 178.657 176.300 -0.173 0.000 1.131 79 R CA 1.156 57.123 56.100 -0.221 0.000 0.982 79 R CB -0.817 29.482 30.300 -0.002 0.000 0.868 79 R HN 0.500 nan 8.270 nan 0.000 0.453 80 A N 1.036 123.800 122.820 -0.095 0.000 1.841 80 A HA -0.137 4.183 4.320 0.000 0.000 0.214 80 A C 2.027 179.574 177.584 -0.061 0.000 1.195 80 A CA 1.178 53.180 52.037 -0.057 0.000 0.611 80 A CB -0.713 18.273 19.000 -0.022 0.000 0.835 80 A HN 0.234 nan 8.150 nan 0.000 0.443 81 L N 0.007 121.196 121.223 -0.057 0.000 1.971 81 L HA -0.198 4.142 4.340 0.000 0.000 0.215 81 L C 2.231 179.059 176.870 -0.069 0.000 1.072 81 L CA 1.793 56.635 54.840 0.004 0.000 0.758 81 L CB -0.547 41.517 42.059 0.008 0.000 0.889 81 L HN 0.382 nan 8.230 nan 0.000 0.433 82 I N -0.031 120.387 120.570 -0.254 0.000 2.074 82 I HA -0.380 3.791 4.170 0.000 0.000 0.238 82 I C 2.611 178.657 176.117 -0.118 0.000 1.037 82 I CA 1.998 63.142 61.300 -0.260 0.000 1.301 82 I CB -1.155 36.569 38.000 -0.461 0.000 1.016 82 I HN 0.481 nan 8.210 nan 0.000 0.400 83 E N 0.149 120.286 120.200 -0.104 0.000 2.028 83 E HA -0.259 4.091 4.350 0.000 0.000 0.191 83 E C 2.178 178.769 176.600 -0.015 0.000 0.988 83 E CA 1.186 57.556 56.400 -0.050 0.000 0.799 83 E CB -0.185 29.488 29.700 -0.045 0.000 0.755 83 E HN 0.385 nan 8.360 nan 0.000 0.447 84 K N 0.997 121.395 120.400 -0.004 0.000 2.032 84 K HA -0.210 4.110 4.320 0.000 0.000 0.218 84 K C 2.109 178.762 176.600 0.087 0.000 1.054 84 K CA 1.544 57.850 56.287 0.032 0.000 0.941 84 K CB -0.195 32.328 32.500 0.038 0.000 0.720 84 K HN 0.073 nan 8.250 nan 0.000 0.449 85 L N -0.373 120.916 121.223 0.109 0.000 2.395 85 L HA 0.072 4.412 4.340 0.000 0.000 0.218 85 L C 0.717 177.604 176.870 0.028 0.000 1.130 85 L CA 0.385 55.277 54.840 0.087 0.000 0.826 85 L CB -0.237 41.844 42.059 0.037 0.000 0.941 85 L HN 0.604 nan 8.230 nan 0.000 0.451 86 G N 1.567 110.371 108.800 0.007 0.000 2.540 86 G HA2 -0.221 3.740 3.960 0.000 0.000 0.260 86 G HA3 -0.221 3.740 3.960 0.000 0.000 0.260 86 G C -0.464 174.429 174.900 -0.011 0.000 0.993 86 G CA -0.078 45.020 45.100 -0.004 0.000 1.327 86 G HN 0.219 nan 8.290 nan 0.000 0.485 87 I N 0.233 120.790 120.570 -0.023 0.000 3.466 87 I HA 0.687 4.857 4.170 0.000 0.000 0.311 87 I C 0.790 176.903 176.117 -0.007 0.000 1.155 87 I CA -1.524 59.767 61.300 -0.015 0.000 0.959 87 I CB 1.827 39.815 38.000 -0.021 0.000 1.332 87 I HN 0.463 nan 8.210 nan 0.000 0.483 88 R N 1.269 121.776 120.500 0.012 0.000 2.288 88 R HA -0.100 4.240 4.340 0.000 0.000 0.345 88 R C -0.691 175.622 176.300 0.022 0.000 1.094 88 R CA 0.520 56.638 56.100 0.030 0.000 0.897 88 R CB -1.187 29.140 30.300 0.045 0.000 2.636 88 R HN 1.025 nan 8.270 nan 0.000 0.491 89 G N 0.000 108.813 108.800 0.022 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 45.111 45.100 0.018 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925