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 3hi2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKRTPHTRL SQVKKLVNAG QVRTTRSALL NADELGLDFD GMCNVIIGLS DATA SEQUENCE ESDFYKSMTT YSDHTIWQDV YRPRLVTGQV YLKITVIHDV LIVSFKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 E N 1.031 121.327 120.200 0.160 0.000 2.340 2 E HA 0.651 5.007 4.350 0.010 0.000 0.273 2 E C -0.969 175.761 176.600 0.216 0.000 0.891 2 E CA -0.643 55.889 56.400 0.220 0.000 0.757 2 E CB 3.249 32.978 29.700 0.047 0.000 1.231 2 E HN 0.062 nan 8.360 nan 0.000 0.439 3 K N 1.110 121.628 120.400 0.196 0.000 2.395 3 K HA 0.457 4.783 4.320 0.010 0.000 0.247 3 K C 0.195 176.839 176.600 0.074 0.000 0.973 3 K CA -0.945 55.374 56.287 0.053 0.000 0.828 3 K CB 1.621 34.051 32.500 -0.118 0.000 1.272 3 K HN 0.223 nan 8.250 nan 0.000 0.439 4 R N 0.108 120.644 120.500 0.060 0.000 2.334 4 R HA 0.060 4.406 4.340 0.010 0.000 0.216 4 R C 0.349 176.787 176.300 0.230 0.000 0.905 4 R CA 0.107 56.283 56.100 0.127 0.000 1.064 4 R CB -0.132 30.201 30.300 0.054 0.000 1.046 4 R HN 0.751 nan 8.270 nan 0.000 0.508 5 T N -0.769 113.833 114.554 0.080 0.000 2.885 5 T HA 0.534 4.890 4.350 0.010 0.000 0.285 5 T C -2.820 171.692 174.700 -0.313 0.000 1.019 5 T CA -2.419 59.579 62.100 -0.170 0.000 1.010 5 T CB 3.010 71.770 68.868 -0.179 0.000 1.022 5 T HN -0.169 nan 8.240 nan 0.000 0.466 6 P HA 0.165 nan 4.420 nan 0.000 0.271 6 P C 0.189 177.366 177.300 -0.206 0.000 1.218 6 P CA -0.104 62.666 63.100 -0.549 0.000 0.780 6 P CB 0.768 32.044 31.700 -0.707 0.000 0.901 7 H N 1.333 120.327 119.070 -0.128 0.000 2.395 7 H HA 0.028 4.590 4.556 0.010 0.000 0.299 7 H C -0.065 175.210 175.328 -0.088 0.000 1.070 7 H CA 1.506 57.465 56.048 -0.148 0.000 1.356 7 H CB 0.169 29.895 29.762 -0.060 0.000 1.401 7 H HN 0.271 nan 8.280 nan 0.000 0.524 8 T N 3.110 117.652 114.554 -0.019 0.000 2.797 8 T HA 0.254 4.610 4.350 0.010 0.000 0.279 8 T C -0.692 173.978 174.700 -0.050 0.000 0.991 8 T CA -1.013 61.056 62.100 -0.052 0.000 0.979 8 T CB 1.351 70.261 68.868 0.070 0.000 0.943 8 T HN 0.366 nan 8.240 nan 0.000 0.444 9 R N 3.309 123.758 120.500 -0.084 0.000 2.570 9 R HA 0.119 4.465 4.340 0.010 0.000 0.277 9 R C 0.773 177.055 176.300 -0.030 0.000 1.039 9 R CA -0.553 55.504 56.100 -0.071 0.000 1.065 9 R CB 0.216 30.470 30.300 -0.077 0.000 0.964 9 R HN 0.444 nan 8.270 nan 0.000 0.428 10 L N 3.435 124.648 121.223 -0.017 0.000 2.127 10 L HA -0.215 4.131 4.340 0.010 0.000 0.211 10 L C 2.381 179.231 176.870 -0.033 0.000 1.089 10 L CA 2.432 57.264 54.840 -0.013 0.000 0.757 10 L CB -0.701 41.360 42.059 0.003 0.000 0.899 10 L HN 0.955 nan 8.230 nan 0.000 0.434 11 S N -1.510 114.172 115.700 -0.030 0.000 2.382 11 S HA -0.285 4.191 4.470 0.010 0.000 0.228 11 S C 1.963 176.549 174.600 -0.023 0.000 1.027 11 S CA 1.207 59.391 58.200 -0.028 0.000 0.991 11 S CB -0.591 62.593 63.200 -0.027 0.000 0.823 11 S HN 0.574 nan 8.310 nan 0.000 0.469 12 Q N 1.438 121.225 119.800 -0.023 0.000 2.083 12 Q HA 0.059 4.405 4.340 0.010 0.000 0.198 12 Q C 2.047 178.043 176.000 -0.007 0.000 0.969 12 Q CA 1.590 57.384 55.803 -0.014 0.000 0.838 12 Q CB -0.861 27.866 28.738 -0.018 0.000 0.900 12 Q HN 0.420 nan 8.270 nan 0.000 0.436 13 V N 1.146 121.054 119.914 -0.009 0.000 2.282 13 V HA -0.332 3.794 4.120 0.010 0.000 0.249 13 V C 2.141 178.220 176.094 -0.025 0.000 1.057 13 V CA 2.427 64.719 62.300 -0.013 0.000 1.032 13 V CB -0.539 31.262 31.823 -0.037 0.000 0.645 13 V HN 0.396 nan 8.190 nan 0.000 0.447 14 K N -0.255 120.123 120.400 -0.035 0.000 2.155 14 K HA -0.172 4.154 4.320 0.010 0.000 0.203 14 K C 2.254 178.845 176.600 -0.014 0.000 1.052 14 K CA 1.149 57.416 56.287 -0.033 0.000 0.948 14 K CB -0.167 32.310 32.500 -0.038 0.000 0.728 14 K HN 0.396 nan 8.250 nan 0.000 0.448 15 K N 1.465 121.859 120.400 -0.009 0.000 2.057 15 K HA -0.101 4.225 4.320 0.010 0.000 0.207 15 K C 2.026 178.631 176.600 0.009 0.000 1.049 15 K CA 0.920 57.207 56.287 -0.000 0.000 0.931 15 K CB 0.012 32.511 32.500 -0.001 0.000 0.714 15 K HN 0.039 nan 8.250 nan 0.000 0.440 16 L N 0.471 121.701 121.223 0.012 0.000 2.017 16 L HA -0.186 4.160 4.340 0.010 0.000 0.208 16 L C 2.396 179.285 176.870 0.031 0.000 1.073 16 L CA 0.952 55.807 54.840 0.026 0.000 0.745 16 L CB -0.406 41.671 42.059 0.031 0.000 0.894 16 L HN 0.044 nan 8.230 nan 0.000 0.432 17 V N -0.057 119.868 119.914 0.019 0.000 2.295 17 V HA -0.269 3.857 4.120 0.010 0.000 0.246 17 V C 2.139 178.251 176.094 0.030 0.000 1.049 17 V CA 1.792 64.105 62.300 0.022 0.000 1.024 17 V CB -0.708 31.109 31.823 -0.010 0.000 0.648 17 V HN 0.486 nan 8.190 nan 0.000 0.447 18 N N 0.416 119.126 118.700 0.017 0.000 2.364 18 N HA -0.086 4.660 4.740 0.010 0.000 0.183 18 N C 1.491 177.017 175.510 0.026 0.000 1.022 18 N CA 1.426 54.488 53.050 0.019 0.000 0.883 18 N CB -0.195 38.298 38.487 0.009 0.000 0.965 18 N HN 0.538 nan 8.380 nan 0.000 0.438 19 A N -0.460 122.378 122.820 0.030 0.000 2.275 19 A HA 0.437 4.763 4.320 0.010 0.000 0.212 19 A C 1.429 179.039 177.584 0.044 0.000 1.201 19 A CA 0.568 52.624 52.037 0.032 0.000 0.843 19 A CB -0.185 18.832 19.000 0.027 0.000 0.873 19 A HN 0.246 nan 8.150 nan 0.000 0.492 20 G N -0.944 107.893 108.800 0.062 0.000 2.143 20 G HA2 -0.227 3.739 3.960 0.010 0.000 0.248 20 G HA3 -0.227 3.739 3.960 0.010 0.000 0.248 20 G C 0.117 175.075 174.900 0.097 0.000 0.991 20 G CA 0.294 45.447 45.100 0.088 0.000 0.689 20 G HN 0.419 nan 8.290 nan 0.000 0.522 21 Q N 0.240 120.089 119.800 0.082 0.000 3.091 21 Q HA 0.501 4.847 4.340 0.010 0.000 0.301 21 Q C -0.145 175.914 176.000 0.099 0.000 1.337 21 Q CA 0.125 55.975 55.803 0.080 0.000 1.083 21 Q CB 0.946 29.720 28.738 0.060 0.000 1.477 21 Q HN 0.439 nan 8.270 nan 0.000 0.537 22 V N 1.272 121.277 119.914 0.151 0.000 2.808 22 V HA 0.556 4.682 4.120 0.010 0.000 0.308 22 V C -0.206 176.066 176.094 0.297 0.000 1.099 22 V CA -0.877 61.531 62.300 0.180 0.000 0.920 22 V CB 2.568 34.484 31.823 0.155 0.000 1.014 22 V HN 0.436 nan 8.190 nan 0.000 0.425 23 R N 1.155 121.785 120.500 0.217 0.000 2.836 23 R HA 0.856 5.201 4.340 0.010 0.000 0.269 23 R C -0.994 175.409 176.300 0.172 0.000 1.010 23 R CA -0.753 55.509 56.100 0.271 0.000 0.930 23 R CB 2.373 32.774 30.300 0.168 0.000 1.218 23 R HN 0.689 nan 8.270 nan 0.000 0.473 24 T N 0.111 114.783 114.554 0.198 0.000 2.906 24 T HA 0.355 4.711 4.350 0.010 0.000 0.295 24 T C -0.450 174.285 174.700 0.059 0.000 1.075 24 T CA -0.525 61.620 62.100 0.075 0.000 1.005 24 T CB 1.557 70.430 68.868 0.008 0.000 1.136 24 T HN 0.683 nan 8.240 nan 0.000 0.498 25 T N 1.072 115.632 114.554 0.010 0.000 2.868 25 T HA 0.326 4.681 4.350 0.010 0.000 0.292 25 T C 1.345 176.032 174.700 -0.021 0.000 1.028 25 T CA -0.597 61.505 62.100 0.003 0.000 1.059 25 T CB 0.873 69.740 68.868 -0.002 0.000 0.991 25 T HN 0.723 nan 8.240 nan 0.000 0.531 26 R N 0.606 121.099 120.500 -0.011 0.000 2.096 26 R HA -0.120 4.226 4.340 0.010 0.000 0.235 26 R C 2.619 178.890 176.300 -0.048 0.000 1.127 26 R CA 1.840 57.929 56.100 -0.019 0.000 0.968 26 R CB -0.618 29.678 30.300 -0.006 0.000 0.861 26 R HN 0.877 nan 8.270 nan 0.000 0.440 27 S N 0.012 115.683 115.700 -0.050 0.000 2.368 27 S HA -0.088 4.388 4.470 0.010 0.000 0.225 27 S C 2.174 176.684 174.600 -0.150 0.000 1.030 27 S CA 0.911 59.074 58.200 -0.063 0.000 0.999 27 S CB -0.308 62.876 63.200 -0.027 0.000 0.844 27 S HN 0.430 nan 8.310 nan 0.000 0.459 28 A N 1.711 124.392 122.820 -0.232 0.000 1.933 28 A HA 0.104 4.430 4.320 0.010 0.000 0.218 28 A C 2.215 179.449 177.584 -0.584 0.000 1.175 28 A CA 1.441 53.127 52.037 -0.585 0.000 0.628 28 A CB -0.866 17.806 19.000 -0.547 0.000 0.814 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 L N -0.269 120.788 121.223 -0.278 0.000 2.017 29 L HA -0.119 4.227 4.340 0.010 0.000 0.208 29 L C 2.331 179.126 176.870 -0.124 0.000 1.073 29 L CA 1.716 56.463 54.840 -0.156 0.000 0.745 29 L CB -0.463 41.575 42.059 -0.035 0.000 0.894 29 L HN 0.414 nan 8.230 nan 0.000 0.432 30 L N -0.927 120.235 121.223 -0.102 0.000 2.109 30 L HA -0.177 4.168 4.340 0.010 0.000 0.207 30 L C 2.428 179.265 176.870 -0.055 0.000 1.086 30 L CA 1.041 55.847 54.840 -0.057 0.000 0.760 30 L CB -0.714 41.324 42.059 -0.035 0.000 0.910 30 L HN 0.397 nan 8.230 nan 0.000 0.437 31 N N 0.382 119.020 118.700 -0.103 0.000 2.084 31 N HA -0.184 4.562 4.740 0.010 0.000 0.190 31 N C 1.856 177.382 175.510 0.028 0.000 1.030 31 N CA 1.659 54.689 53.050 -0.033 0.000 0.849 31 N CB 0.049 38.486 38.487 -0.084 0.000 1.012 31 N HN 0.309 nan 8.380 nan 0.000 0.423 32 A N 0.742 123.492 122.820 -0.116 0.000 1.933 32 A HA -0.199 4.127 4.320 0.010 0.000 0.218 32 A C 1.977 179.595 177.584 0.057 0.000 1.175 32 A CA 1.994 54.062 52.037 0.052 0.000 0.628 32 A CB -0.803 18.159 19.000 -0.063 0.000 0.814 32 A HN 0.447 nan 8.150 nan 0.000 0.444 33 D N -0.382 120.025 120.400 0.011 0.000 2.149 33 D HA -0.186 4.460 4.640 0.010 0.000 0.198 33 D C 1.823 178.144 176.300 0.035 0.000 0.990 33 D CA 1.680 55.694 54.000 0.023 0.000 0.839 33 D CB -0.193 40.613 40.800 0.010 0.000 0.948 33 D HN 0.629 nan 8.370 nan 0.000 0.460 34 E N -0.615 119.609 120.200 0.041 0.000 2.204 34 E HA -0.115 4.241 4.350 0.010 0.000 0.195 34 E C 1.740 178.373 176.600 0.055 0.000 0.990 34 E CA 0.571 56.998 56.400 0.046 0.000 0.821 34 E CB -0.003 29.729 29.700 0.052 0.000 0.750 34 E HN 0.459 nan 8.360 nan 0.000 0.477 35 L N -0.596 120.673 121.223 0.076 0.000 2.592 35 L HA 0.204 4.550 4.340 0.010 0.000 0.227 35 L C 1.200 178.106 176.870 0.059 0.000 1.127 35 L CA 0.209 55.095 54.840 0.076 0.000 0.884 35 L CB 0.244 42.371 42.059 0.115 0.000 1.065 35 L HN 0.204 nan 8.230 nan 0.000 0.457 36 G N 0.908 109.739 108.800 0.051 0.000 2.137 36 G HA2 -0.261 3.705 3.960 0.010 0.000 0.237 36 G HA3 -0.261 3.705 3.960 0.010 0.000 0.237 36 G C -0.048 174.879 174.900 0.045 0.000 1.002 36 G CA -0.189 44.935 45.100 0.041 0.000 0.702 36 G HN 0.241 nan 8.290 nan 0.000 0.515 37 L N 1.520 122.776 121.223 0.056 0.000 2.305 37 L HA 0.519 4.865 4.340 0.010 0.000 0.284 37 L C 0.401 177.301 176.870 0.051 0.000 1.013 37 L CA -1.143 53.731 54.840 0.057 0.000 0.819 37 L CB 1.288 43.397 42.059 0.083 0.000 1.227 37 L HN 0.338 nan 8.230 nan 0.000 0.417 38 D N 1.512 121.946 120.400 0.056 0.000 2.511 38 D HA 0.030 4.676 4.640 0.010 0.000 0.276 38 D C 0.972 177.336 176.300 0.107 0.000 1.220 38 D CA -0.414 53.634 54.000 0.080 0.000 1.077 38 D CB 0.439 41.290 40.800 0.085 0.000 1.126 38 D HN 0.357 nan 8.370 nan 0.000 0.583 39 F N 0.278 120.228 119.950 0.000 0.000 2.095 39 F HA -0.196 4.337 4.527 0.009 0.000 0.298 39 F C 1.700 177.508 175.800 0.014 0.000 1.104 39 F CA 1.872 59.873 58.000 0.001 0.000 1.232 39 F CB -0.044 38.954 39.000 -0.003 0.000 0.987 39 F HN 0.124 nan 8.300 nan 0.000 0.475 40 D N 0.174 120.748 120.400 0.290 0.000 2.144 40 D HA -0.138 4.508 4.640 0.010 0.000 0.199 40 D C 2.477 178.807 176.300 0.050 0.000 0.984 40 D CA 1.391 55.492 54.000 0.168 0.000 0.834 40 D CB -1.136 39.750 40.800 0.143 0.000 0.955 40 D HN 0.457 nan 8.370 nan 0.000 0.465 41 G N 0.803 109.631 108.800 0.045 0.000 2.476 41 G HA2 -0.306 3.660 3.960 0.010 0.000 0.218 41 G HA3 -0.306 3.660 3.960 0.010 0.000 0.218 41 G C 1.670 176.567 174.900 -0.004 0.000 1.164 41 G CA 1.038 46.152 45.100 0.024 0.000 0.768 41 G HN 0.237 nan 8.290 nan 0.000 0.560 42 M N -0.161 119.412 119.600 -0.046 0.000 2.117 42 M HA -0.073 4.413 4.480 0.010 0.000 0.262 42 M C 2.781 179.016 176.300 -0.108 0.000 1.065 42 M CA 1.116 56.378 55.300 -0.064 0.000 1.114 42 M CB -0.547 31.961 32.600 -0.155 0.000 1.361 42 M HN 0.296 nan 8.290 nan 0.000 0.408 43 C N 0.728 119.928 119.300 -0.167 0.000 2.413 43 C HA -0.136 4.330 4.460 0.010 0.000 0.276 43 C C 2.499 177.457 174.990 -0.054 0.000 1.248 43 C CA 0.906 59.857 59.018 -0.112 0.000 1.742 43 C CB -1.467 26.233 27.740 -0.067 0.000 2.017 43 C HN 0.573 nan 8.230 nan 0.000 0.481 44 N N 0.984 119.666 118.700 -0.030 0.000 2.166 44 N HA -0.094 4.652 4.740 0.010 0.000 0.186 44 N C 1.710 177.202 175.510 -0.030 0.000 1.019 44 N CA 1.103 54.142 53.050 -0.019 0.000 0.856 44 N CB -0.495 37.990 38.487 -0.003 0.000 0.993 44 N HN 0.377 nan 8.380 nan 0.000 0.426 45 V N 1.725 121.620 119.914 -0.032 0.000 2.343 45 V HA -0.164 3.962 4.120 0.010 0.000 0.247 45 V C 2.273 178.324 176.094 -0.071 0.000 1.051 45 V CA 1.150 63.425 62.300 -0.041 0.000 1.036 45 V CB -0.367 31.441 31.823 -0.026 0.000 0.654 45 V HN 0.202 nan 8.190 nan 0.000 0.451 46 I N 0.507 121.028 120.570 -0.082 0.000 2.226 46 I HA -0.222 3.954 4.170 0.010 0.000 0.245 46 I C 2.261 178.307 176.117 -0.118 0.000 1.100 46 I CA 1.868 63.094 61.300 -0.124 0.000 1.374 46 I CB -0.411 37.522 38.000 -0.111 0.000 1.057 46 I HN 0.415 nan 8.210 nan 0.000 0.413 47 I N -0.858 119.666 120.570 -0.077 0.000 2.830 47 I HA 0.027 4.202 4.170 0.010 0.000 0.263 47 I C 2.036 178.120 176.117 -0.055 0.000 1.230 47 I CA 1.353 62.617 61.300 -0.060 0.000 1.480 47 I CB -1.203 36.776 38.000 -0.036 0.000 1.095 47 I HN 0.012 nan 8.210 nan 0.000 0.455 48 G N 1.303 110.070 108.800 -0.056 0.000 2.880 48 G HA2 0.234 4.200 3.960 0.010 0.000 0.209 48 G HA3 0.234 4.200 3.960 0.010 0.000 0.209 48 G C 0.715 175.583 174.900 -0.053 0.000 1.157 48 G CA -0.315 44.758 45.100 -0.045 0.000 0.779 48 G HN 0.323 nan 8.290 nan 0.000 0.539 49 L N 1.648 122.817 121.223 -0.089 0.000 2.485 49 L HA 0.192 4.538 4.340 0.010 0.000 0.275 49 L C 0.348 177.194 176.870 -0.040 0.000 1.207 49 L CA -0.040 54.743 54.840 -0.095 0.000 0.855 49 L CB 0.901 42.801 42.059 -0.265 0.000 1.114 49 L HN 0.000 nan 8.230 nan 0.000 0.485 50 S N 0.838 116.552 115.700 0.024 0.000 2.664 50 S HA 0.206 4.682 4.470 0.010 0.000 0.304 50 S C 0.785 175.474 174.600 0.149 0.000 1.099 50 S CA -0.843 57.391 58.200 0.057 0.000 1.003 50 S CB 1.799 65.026 63.200 0.045 0.000 1.092 50 S HN 0.598 nan 8.310 nan 0.000 0.525 51 E N 1.242 121.517 120.200 0.125 0.000 2.171 51 E HA -0.168 4.187 4.350 0.010 0.000 0.197 51 E C 1.903 178.610 176.600 0.178 0.000 0.997 51 E CA 1.511 58.004 56.400 0.154 0.000 0.810 51 E CB -0.152 29.583 29.700 0.058 0.000 0.738 51 E HN 0.673 nan 8.360 nan 0.000 0.467 52 S N 0.896 116.671 115.700 0.124 0.000 2.474 52 S HA -0.127 4.349 4.470 0.010 0.000 0.235 52 S C 1.221 175.891 174.600 0.117 0.000 0.997 52 S CA 0.915 59.177 58.200 0.103 0.000 0.949 52 S CB 0.036 63.271 63.200 0.060 0.000 0.766 52 S HN 0.142 nan 8.310 nan 0.000 0.517 53 D N 0.397 120.904 120.400 0.178 0.000 2.355 53 D HA 0.169 4.815 4.640 0.010 0.000 0.218 53 D C 0.110 176.515 176.300 0.176 0.000 1.004 53 D CA 0.011 54.116 54.000 0.174 0.000 0.880 53 D CB -0.189 40.743 40.800 0.220 0.000 0.911 53 D HN 0.489 nan 8.370 nan 0.000 0.528 54 F N 1.255 121.189 119.950 -0.027 0.000 2.484 54 F HA 0.029 4.562 4.527 0.010 0.000 0.360 54 F C 0.833 176.546 175.800 -0.146 0.000 1.101 54 F CA -0.323 57.439 58.000 -0.395 0.000 1.251 54 F CB 0.651 39.427 39.000 -0.372 0.000 1.132 54 F HN -0.212 nan 8.300 nan 0.000 0.570 55 Y N 5.571 125.174 120.300 -1.162 0.000 2.439 55 Y HA 0.310 4.867 4.550 0.012 0.000 0.281 55 Y C -0.365 174.883 175.900 -1.087 0.000 1.145 55 Y CA 1.032 58.640 58.100 -0.819 0.000 1.252 55 Y CB 0.022 38.190 38.460 -0.488 0.000 1.271 55 Y HN 0.569 nan 8.280 nan 0.000 0.516 56 K N -0.743 118.790 120.400 -1.445 0.000 2.642 56 K HA 0.463 4.789 4.320 0.010 0.000 0.290 56 K C -1.542 174.833 176.600 -0.376 0.000 1.006 56 K CA -0.750 54.995 56.287 -0.903 0.000 0.869 56 K CB 1.378 33.454 32.500 -0.706 0.000 1.499 56 K HN -0.051 nan 8.250 nan 0.000 0.403 57 S N 1.551 117.315 115.700 0.107 0.000 2.501 57 S HA 0.765 5.240 4.470 0.010 0.000 0.301 57 S C -0.640 174.193 174.600 0.388 0.000 1.096 57 S CA -0.885 57.510 58.200 0.324 0.000 1.063 57 S CB 0.517 63.944 63.200 0.379 0.000 1.042 57 S HN 0.605 nan 8.310 nan 0.000 0.494 58 M N 2.218 122.036 119.600 0.365 0.000 2.484 58 M HA 0.589 5.075 4.480 0.010 0.000 0.289 58 M C -0.681 175.467 176.300 -0.254 0.000 1.206 58 M CA -0.695 54.673 55.300 0.114 0.000 0.892 58 M CB 1.672 34.271 32.600 -0.002 0.000 1.712 58 M HN 0.507 nan 8.290 nan 0.000 0.462 59 T N 0.407 114.527 114.554 -0.722 0.000 2.762 59 T HA 0.904 5.260 4.350 0.010 0.000 0.272 59 T C -0.651 173.748 174.700 -0.501 0.000 0.982 59 T CA 0.085 61.653 62.100 -0.886 0.000 1.013 59 T CB 1.940 69.848 68.868 -1.601 0.000 1.309 59 T HN 1.008 nan 8.240 nan 0.000 0.572 60 T N -1.033 113.272 114.554 -0.414 0.000 2.865 60 T HA 0.503 4.859 4.350 0.010 0.000 0.294 60 T C 0.034 174.594 174.700 -0.234 0.000 1.119 60 T CA -0.611 61.331 62.100 -0.263 0.000 1.007 60 T CB 0.802 69.596 68.868 -0.125 0.000 1.225 60 T HN 0.517 nan 8.240 nan 0.000 0.515 61 Y N 0.495 120.755 120.300 -0.067 0.000 2.263 61 Y HA 0.048 4.603 4.550 0.009 0.000 0.292 61 Y C 3.183 179.080 175.900 -0.005 0.000 1.130 61 Y CA 1.487 59.565 58.100 -0.037 0.000 1.179 61 Y CB -0.430 38.006 38.460 -0.040 0.000 0.998 61 Y HN 0.619 nan 8.280 nan 0.000 0.532 62 S N -1.049 114.731 115.700 0.134 0.000 2.402 62 S HA -0.137 4.339 4.470 0.010 0.000 0.229 62 S C 0.523 175.147 174.600 0.041 0.000 1.021 62 S CA 1.518 59.763 58.200 0.076 0.000 0.974 62 S CB -0.140 63.085 63.200 0.042 0.000 0.800 62 S HN 0.294 nan 8.310 nan 0.000 0.484 63 D N -0.153 120.241 120.400 -0.010 0.000 2.656 63 D HA 0.107 4.753 4.640 0.010 0.000 0.303 63 D C 0.670 176.871 176.300 -0.164 0.000 1.199 63 D CA -0.333 53.621 54.000 -0.076 0.000 0.797 63 D CB 0.055 40.803 40.800 -0.087 0.000 1.170 63 D HN 0.425 nan 8.370 nan 0.000 0.509 64 H N -0.057 118.924 119.070 -0.148 0.000 2.546 64 H HA -0.028 4.533 4.556 0.010 0.000 0.277 64 H C 0.897 176.095 175.328 -0.216 0.000 1.004 64 H CA 1.352 57.265 56.048 -0.224 0.000 1.231 64 H CB 0.016 29.696 29.762 -0.138 0.000 1.382 64 H HN 0.200 nan 8.280 nan 0.000 0.580 65 T N -1.103 113.131 114.554 -0.533 0.000 3.065 65 T HA 0.197 4.553 4.350 0.010 0.000 0.252 65 T C 0.869 175.455 174.700 -0.190 0.000 1.099 65 T CA -0.264 61.644 62.100 -0.321 0.000 1.063 65 T CB 0.064 68.754 68.868 -0.297 0.000 0.948 65 T HN 0.062 nan 8.240 nan 0.000 0.506 66 I N 1.420 121.818 120.570 -0.287 0.000 2.377 66 I HA 0.447 4.623 4.170 0.010 0.000 0.293 66 I C -0.938 174.937 176.117 -0.403 0.000 0.987 66 I CA -1.694 59.468 61.300 -0.230 0.000 1.185 66 I CB 1.022 38.929 38.000 -0.155 0.000 1.341 66 I HN 0.302 nan 8.210 nan 0.000 0.455 67 W N 4.700 125.823 121.300 -0.295 0.000 2.606 67 W HA 0.524 5.190 4.660 0.009 0.000 0.332 67 W C -0.178 176.272 176.519 -0.115 0.000 1.052 67 W CA -0.434 56.767 57.345 -0.240 0.000 1.223 67 W CB 1.161 30.377 29.460 -0.407 0.000 1.383 67 W HN 0.328 nan 8.180 nan 0.000 0.524 68 Q N 2.325 122.233 119.800 0.180 0.000 2.333 68 Q HA 0.231 4.577 4.340 0.010 0.000 0.268 68 Q C -1.107 175.041 176.000 0.246 0.000 1.007 68 Q CA -0.863 55.045 55.803 0.175 0.000 0.810 68 Q CB 2.052 30.852 28.738 0.104 0.000 1.264 68 Q HN 0.261 nan 8.270 nan 0.000 0.452 69 D N 2.160 122.734 120.400 0.290 0.000 2.277 69 D HA 0.222 4.868 4.640 0.010 0.000 0.249 69 D C -0.679 175.782 176.300 0.269 0.000 1.134 69 D CA -0.126 54.081 54.000 0.347 0.000 0.863 69 D CB 1.681 42.761 40.800 0.466 0.000 1.143 69 D HN 0.130 nan 8.370 nan 0.000 0.458 70 V N 3.687 123.638 119.914 0.062 0.000 2.398 70 V HA 0.321 4.447 4.120 0.010 0.000 0.286 70 V C -0.594 175.383 176.094 -0.194 0.000 1.026 70 V CA -0.669 61.657 62.300 0.043 0.000 0.868 70 V CB 0.460 32.346 31.823 0.104 0.000 0.982 70 V HN 0.383 nan 8.190 nan 0.000 0.443 71 Y N 3.756 124.048 120.300 -0.013 0.000 2.485 71 Y HA 0.655 5.210 4.550 0.009 0.000 0.345 71 Y C 0.710 176.424 175.900 -0.310 0.000 0.998 71 Y CA -1.061 56.984 58.100 -0.090 0.000 1.059 71 Y CB 2.115 40.572 38.460 -0.006 0.000 1.234 71 Y HN 0.622 nan 8.280 nan 0.000 0.461 72 R N 1.472 121.817 120.500 -0.259 0.000 2.681 72 R HA 0.392 4.738 4.340 0.010 0.000 0.277 72 R C -3.346 172.791 176.300 -0.271 0.000 1.563 72 R CA -1.744 54.031 56.100 -0.542 0.000 1.673 72 R CB 0.256 29.888 30.300 -1.113 0.000 1.258 72 R HN 0.236 nan 8.270 nan 0.000 0.650 73 P HA 0.062 nan 4.420 nan 0.000 0.271 73 P C -0.883 176.357 177.300 -0.099 0.000 1.218 73 P CA -0.392 62.654 63.100 -0.090 0.000 0.780 73 P CB 0.999 32.658 31.700 -0.069 0.000 0.901 74 R N 2.608 123.068 120.500 -0.067 0.000 2.229 74 R HA 0.494 4.840 4.340 0.010 0.000 0.332 74 R C -0.445 175.833 176.300 -0.037 0.000 0.989 74 R CA -0.471 55.597 56.100 -0.052 0.000 0.842 74 R CB 0.008 30.283 30.300 -0.042 0.000 1.119 74 R HN 0.470 nan 8.270 nan 0.000 0.456 75 L N 3.452 124.655 121.223 -0.033 0.000 2.313 75 L HA 0.407 4.753 4.340 0.010 0.000 0.268 75 L C 1.436 178.299 176.870 -0.012 0.000 1.010 75 L CA -1.022 53.806 54.840 -0.021 0.000 0.814 75 L CB 1.647 43.694 42.059 -0.019 0.000 1.304 75 L HN 0.393 nan 8.230 nan 0.000 0.441 76 V N -0.318 119.592 119.914 -0.006 0.000 2.380 76 V HA -0.269 3.857 4.120 0.010 0.000 0.251 76 V C 2.283 178.378 176.094 0.002 0.000 1.063 76 V CA 2.466 64.765 62.300 -0.001 0.000 1.055 76 V CB -0.604 31.220 31.823 0.002 0.000 0.657 76 V HN 1.010 nan 8.190 nan 0.000 0.455 77 T N -1.306 113.251 114.554 0.005 0.000 3.085 77 T HA 0.350 4.706 4.350 0.010 0.000 0.263 77 T C 0.685 175.390 174.700 0.009 0.000 1.127 77 T CA 1.172 63.279 62.100 0.012 0.000 1.103 77 T CB -0.414 68.468 68.868 0.022 0.000 0.921 77 T HN 0.905 nan 8.240 nan 0.000 0.510 78 G N 0.200 109.000 108.800 -0.001 0.000 2.347 78 G HA2 0.042 4.007 3.960 0.010 0.000 0.341 78 G HA3 0.042 4.007 3.960 0.010 0.000 0.341 78 G C -1.284 173.605 174.900 -0.019 0.000 1.287 78 G CA -0.709 44.388 45.100 -0.005 0.000 0.984 78 G HN 0.412 nan 8.290 nan 0.000 0.526 79 Q N -0.377 119.413 119.800 -0.017 0.000 2.279 79 Q HA 0.569 4.915 4.340 0.010 0.000 0.256 79 Q C 0.173 176.157 176.000 -0.027 0.000 0.937 79 Q CA -0.513 55.269 55.803 -0.035 0.000 0.933 79 Q CB 1.378 30.104 28.738 -0.021 0.000 1.189 79 Q HN 1.575 nan 8.270 nan 0.000 0.417 80 V N 1.854 121.709 119.914 -0.099 0.000 2.555 80 V HA 0.502 4.628 4.120 0.010 0.000 0.302 80 V C -1.360 174.615 176.094 -0.199 0.000 1.038 80 V CA -0.878 61.326 62.300 -0.160 0.000 0.887 80 V CB 1.210 32.859 31.823 -0.289 0.000 0.991 80 V HN 0.687 nan 8.190 nan 0.000 0.434 81 Y N 4.985 125.100 120.300 -0.308 0.000 2.404 81 Y HA 0.684 5.239 4.550 0.007 0.000 0.344 81 Y C 0.195 175.925 175.900 -0.284 0.000 0.970 81 Y CA -0.557 57.410 58.100 -0.221 0.000 1.180 81 Y CB 1.314 39.691 38.460 -0.138 0.000 1.138 81 Y HN 0.607 nan 8.280 nan 0.000 0.510 82 L N 4.369 125.536 121.223 -0.093 0.000 2.331 82 L HA 0.604 4.950 4.340 0.010 0.000 0.275 82 L C -0.508 176.463 176.870 0.168 0.000 1.022 82 L CA -1.027 53.811 54.840 -0.003 0.000 0.812 82 L CB 1.610 43.678 42.059 0.014 0.000 1.257 82 L HN 0.410 nan 8.230 nan 0.000 0.435 83 K N 3.528 124.056 120.400 0.214 0.000 2.376 83 K HA 0.666 4.992 4.320 0.010 0.000 0.257 83 K C -1.242 175.482 176.600 0.206 0.000 0.939 83 K CA -0.356 56.061 56.287 0.216 0.000 0.809 83 K CB 2.474 35.084 32.500 0.183 0.000 1.121 83 K HN 0.428 nan 8.250 nan 0.000 0.425 84 I N 2.121 122.829 120.570 0.229 0.000 2.465 84 I HA 0.308 4.484 4.170 0.010 0.000 0.291 84 I C -0.568 175.658 176.117 0.182 0.000 1.014 84 I CA -0.565 60.850 61.300 0.193 0.000 1.093 84 I CB 2.311 40.436 38.000 0.207 0.000 1.267 84 I HN 0.516 nan 8.210 nan 0.000 0.431 85 T N 5.078 119.713 114.554 0.135 0.000 2.861 85 T HA 0.451 4.807 4.350 0.010 0.000 0.287 85 T C -0.452 174.309 174.700 0.102 0.000 1.003 85 T CA -0.536 61.634 62.100 0.118 0.000 0.977 85 T CB 2.217 71.131 68.868 0.076 0.000 0.996 85 T HN 0.131 nan 8.240 nan 0.000 0.448 86 V N 4.705 124.686 119.914 0.111 0.000 2.333 86 V HA 0.433 4.559 4.120 0.010 0.000 0.274 86 V C -0.394 175.724 176.094 0.039 0.000 1.028 86 V CA -0.698 61.653 62.300 0.084 0.000 0.851 86 V CB 0.694 32.575 31.823 0.097 0.000 1.000 86 V HN 0.719 nan 8.190 nan 0.000 0.456 87 I N 4.451 125.033 120.570 0.020 0.000 2.410 87 I HA 0.386 4.562 4.170 0.010 0.000 0.286 87 I C 0.313 176.432 176.117 0.003 0.000 1.009 87 I CA -0.561 60.705 61.300 -0.057 0.000 1.111 87 I CB 0.965 38.970 38.000 0.009 0.000 1.262 87 I HN 0.808 nan 8.210 nan 0.000 0.443 88 H N 4.590 123.690 119.070 0.050 0.000 2.394 88 H HA -0.200 4.362 4.556 0.010 0.000 0.322 88 H C -0.044 175.307 175.328 0.039 0.000 1.012 88 H CA 0.669 56.742 56.048 0.040 0.000 1.084 88 H CB -1.126 28.656 29.762 0.033 0.000 1.597 88 H HN 0.636 nan 8.280 nan 0.000 0.375 89 D N -1.841 118.622 120.400 0.105 0.000 2.911 89 D HA -0.157 4.489 4.640 0.010 0.000 0.227 89 D C -0.497 175.850 176.300 0.078 0.000 1.164 89 D CA 1.231 55.278 54.000 0.079 0.000 0.782 89 D CB -0.945 39.899 40.800 0.073 0.000 1.094 89 D HN 0.324 nan 8.370 nan 0.000 0.425 90 V N 0.982 120.947 119.914 0.085 0.000 2.531 90 V HA 0.391 4.517 4.120 0.010 0.000 0.301 90 V C 0.208 176.348 176.094 0.076 0.000 1.034 90 V CA -1.001 61.348 62.300 0.082 0.000 0.865 90 V CB 2.101 33.980 31.823 0.092 0.000 0.995 90 V HN 0.103 nan 8.190 nan 0.000 0.424 91 L N 6.414 127.680 121.223 0.072 0.000 2.319 91 L HA 0.502 4.848 4.340 0.010 0.000 0.280 91 L C -0.539 176.374 176.870 0.072 0.000 1.099 91 L CA 0.410 55.290 54.840 0.067 0.000 0.828 91 L CB 0.442 42.531 42.059 0.049 0.000 1.150 91 L HN 0.419 nan 8.230 nan 0.000 0.442 92 I N 6.760 127.374 120.570 0.074 0.000 2.339 92 I HA 0.331 4.507 4.170 0.010 0.000 0.290 92 I C -0.371 175.791 176.117 0.075 0.000 0.994 92 I CA -0.467 60.877 61.300 0.074 0.000 1.191 92 I CB 1.453 39.496 38.000 0.072 0.000 1.343 92 I HN 0.270 nan 8.210 nan 0.000 0.458 93 V N 6.201 126.152 119.914 0.061 0.000 2.459 93 V HA 0.629 4.755 4.120 0.010 0.000 0.295 93 V C 0.258 176.411 176.094 0.099 0.000 1.029 93 V CA -0.338 62.011 62.300 0.082 0.000 0.874 93 V CB 1.837 33.684 31.823 0.040 0.000 0.985 93 V HN 0.945 nan 8.190 nan 0.000 0.438 94 S N 4.250 120.057 115.700 0.178 0.000 2.704 94 S HA 0.784 5.259 4.470 0.010 0.000 0.296 94 S C -1.028 173.863 174.600 0.485 0.000 1.138 94 S CA -0.780 57.541 58.200 0.203 0.000 0.875 94 S CB 1.913 65.195 63.200 0.136 0.000 1.151 94 S HN 0.342 nan 8.310 nan 0.000 0.500 95 F N 0.761 120.744 119.950 0.054 0.000 2.492 95 F HA 0.480 5.009 4.527 0.003 0.000 0.327 95 F C 0.864 176.707 175.800 0.071 0.000 1.079 95 F CA -1.415 56.627 58.000 0.070 0.000 0.967 95 F CB 1.564 40.596 39.000 0.054 0.000 1.169 95 F HN 0.329 nan 8.300 nan 0.000 0.472 96 K N 2.368 122.900 120.400 0.219 0.000 2.489 96 K HA 0.007 4.333 4.320 0.010 0.000 0.278 96 K C 0.011 176.667 176.600 0.093 0.000 1.000 96 K CA 0.321 56.682 56.287 0.123 0.000 1.012 96 K CB 0.619 33.147 32.500 0.046 0.000 0.903 96 K HN 0.695 nan 8.250 nan 0.000 0.485 97 E N 0.000 120.238 120.200 0.063 0.000 2.725 97 E HA 0.000 4.356 4.350 0.010 0.000 0.291 97 E CA 0.000 56.428 56.400 0.046 0.000 0.976 97 E CB 0.000 29.719 29.700 0.032 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440