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 3pyu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 R N 1.226 121.677 120.500 -0.082 0.000 2.595 2 R HA 0.000 4.340 4.340 0.000 0.000 0.269 2 R C 0.517 176.502 176.300 -0.524 0.000 0.977 2 R CA 0.574 56.502 56.100 -0.287 0.000 1.093 2 R CB 0.429 30.508 30.300 -0.368 0.000 0.904 2 R HN 0.236 nan 8.270 nan 0.000 0.425 3 R N 1.488 121.713 120.500 -0.458 0.000 2.390 3 R HA 0.178 4.518 4.340 0.000 0.000 0.291 3 R C -0.651 175.284 176.300 -0.609 0.000 1.070 3 R CA 0.100 55.976 56.100 -0.374 0.000 1.014 3 R CB 0.542 30.739 30.300 -0.172 0.000 1.007 3 R HN 0.443 nan 8.270 nan 0.000 0.466 4 Y N 0.041 120.311 120.300 -0.051 0.000 2.805 4 Y HA 0.301 4.851 4.550 0.000 0.000 0.321 4 Y C 0.334 176.143 175.900 -0.150 0.000 1.203 4 Y CA -0.784 57.274 58.100 -0.070 0.000 1.165 4 Y CB 1.500 39.920 38.460 -0.066 0.000 1.371 4 Y HN 0.479 nan 8.280 nan 0.000 0.564 5 E N -0.155 120.060 120.200 0.026 0.000 3.956 5 E HA 0.173 4.524 4.350 0.000 0.000 0.177 5 E C -1.355 175.103 176.600 -0.237 0.000 1.028 5 E CA -0.008 56.239 56.400 -0.255 0.000 1.463 5 E CB 0.942 30.619 29.700 -0.039 0.000 1.145 5 E HN 0.322 nan 8.360 nan 0.000 0.423 6 V N 2.493 122.300 119.914 -0.178 0.000 2.999 6 V HA -0.207 3.913 4.120 0.000 0.000 0.241 6 V C 0.430 176.443 176.094 -0.135 0.000 0.954 6 V CA 0.610 62.810 62.300 -0.166 0.000 1.159 6 V CB -1.724 29.948 31.823 -0.252 0.000 0.905 6 V HN 0.322 nan 8.190 nan 0.000 0.484 7 N N 4.184 122.899 118.700 0.024 0.000 2.415 7 N HA 0.613 5.354 4.740 0.000 0.000 0.248 7 N C -0.292 175.246 175.510 0.046 0.000 1.271 7 N CA -0.102 53.044 53.050 0.160 0.000 0.913 7 N CB 0.885 39.536 38.487 0.274 0.000 1.129 7 N HN 0.560 nan 8.380 nan 0.000 0.444 8 I N -0.303 120.318 120.570 0.084 0.000 2.913 8 I HA 0.335 4.505 4.170 0.000 0.000 0.302 8 I C -1.197 174.916 176.117 -0.006 0.000 1.246 8 I CA -0.976 60.324 61.300 0.000 0.000 1.010 8 I CB 2.317 40.269 38.000 -0.079 0.000 1.259 8 I HN 0.018 nan 8.210 nan 0.000 0.434 9 V N 5.400 125.256 119.914 -0.096 0.000 2.525 9 V HA 0.491 4.611 4.120 0.000 0.000 0.299 9 V C -0.713 175.293 176.094 -0.146 0.000 1.034 9 V CA -0.391 61.757 62.300 -0.253 0.000 0.863 9 V CB 2.121 33.728 31.823 -0.359 0.000 0.999 9 V HN 0.369 nan 8.190 nan 0.000 0.423 10 L N 3.270 124.433 121.223 -0.100 0.000 2.319 10 L HA 0.557 4.897 4.340 0.000 0.000 0.267 10 L C 0.619 177.478 176.870 -0.018 0.000 1.011 10 L CA -0.527 54.287 54.840 -0.044 0.000 0.818 10 L CB 1.364 43.398 42.059 -0.041 0.000 1.316 10 L HN 0.602 nan 8.230 nan 0.000 0.432 11 N N 3.639 122.330 118.700 -0.014 0.000 2.328 11 N HA -0.067 4.673 4.740 0.000 0.000 0.290 11 N C -1.690 173.842 175.510 0.035 0.000 1.355 11 N CA -0.754 52.297 53.050 0.002 0.000 1.009 11 N CB 0.435 38.921 38.487 -0.001 0.000 1.426 11 N HN 0.323 nan 8.380 nan 0.000 0.488 12 P HA -0.165 nan 4.420 nan 0.000 0.216 12 P C 0.280 177.625 177.300 0.075 0.000 1.154 12 P CA 1.284 64.432 63.100 0.079 0.000 0.865 12 P CB 0.178 31.900 31.700 0.037 0.000 0.789 13 N N -0.206 118.520 118.700 0.044 0.000 2.482 13 N HA 0.097 4.837 4.740 0.000 0.000 0.220 13 N C -0.010 175.521 175.510 0.036 0.000 1.255 13 N CA 0.153 53.225 53.050 0.038 0.000 0.850 13 N CB -0.979 37.523 38.487 0.025 0.000 1.127 13 N HN 0.219 nan 8.380 nan 0.000 0.475 14 L N 0.723 121.973 121.223 0.046 0.000 2.305 14 L HA 0.278 4.618 4.340 0.000 0.000 0.284 14 L C -0.193 176.698 176.870 0.034 0.000 1.013 14 L CA -0.988 53.869 54.840 0.029 0.000 0.819 14 L CB 0.785 42.852 42.059 0.013 0.000 1.227 14 L HN 0.184 nan 8.230 nan 0.000 0.417 15 D N 4.383 124.797 120.400 0.023 0.000 2.370 15 D HA -0.135 4.505 4.640 0.000 0.000 0.235 15 D C 0.612 176.919 176.300 0.012 0.000 1.228 15 D CA -0.200 53.814 54.000 0.023 0.000 0.884 15 D CB 0.732 41.540 40.800 0.014 0.000 1.201 15 D HN 0.638 nan 8.370 nan 0.000 0.456 16 Q N 0.784 120.595 119.800 0.018 0.000 2.297 16 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 16 Q C 1.600 177.592 176.000 -0.014 0.000 0.962 16 Q CA 0.869 56.673 55.803 0.002 0.000 0.879 16 Q CB -0.650 28.102 28.738 0.023 0.000 0.947 16 Q HN 0.421 nan 8.270 nan 0.000 0.462 17 S N 1.554 117.251 115.700 -0.006 0.000 2.338 17 S HA -0.103 4.367 4.470 0.000 0.000 0.218 17 S C 1.960 176.550 174.600 -0.017 0.000 1.032 17 S CA 1.166 59.361 58.200 -0.010 0.000 0.999 17 S CB -0.077 63.120 63.200 -0.004 0.000 0.905 17 S HN 0.370 nan 8.310 nan 0.000 0.439 18 Q N 0.868 120.658 119.800 -0.016 0.000 2.084 18 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 18 Q C 2.316 178.294 176.000 -0.036 0.000 0.978 18 Q CA 0.872 56.662 55.803 -0.021 0.000 0.844 18 Q CB -0.785 27.943 28.738 -0.016 0.000 0.898 18 Q HN 0.490 nan 8.270 nan 0.000 0.426 19 L N 0.552 121.746 121.223 -0.049 0.000 2.081 19 L HA -0.231 4.109 4.340 0.000 0.000 0.212 19 L C 2.258 179.077 176.870 -0.085 0.000 1.080 19 L CA 1.524 56.310 54.840 -0.091 0.000 0.754 19 L CB -0.391 41.589 42.059 -0.132 0.000 0.893 19 L HN 0.175 nan 8.230 nan 0.000 0.433 20 A N 0.017 122.802 122.820 -0.058 0.000 1.873 20 A HA -0.233 4.087 4.320 0.000 0.000 0.218 20 A C 2.092 179.654 177.584 -0.036 0.000 1.193 20 A CA 1.920 53.931 52.037 -0.044 0.000 0.629 20 A CB -0.830 18.154 19.000 -0.028 0.000 0.826 20 A HN 0.421 nan 8.150 nan 0.000 0.447 21 L N -0.034 121.171 121.223 -0.032 0.000 1.971 21 L HA -0.208 4.132 4.340 0.000 0.000 0.215 21 L C 2.656 179.510 176.870 -0.028 0.000 1.072 21 L CA 2.180 57.004 54.840 -0.026 0.000 0.758 21 L CB -1.892 40.153 42.059 -0.023 0.000 0.889 21 L HN 0.465 nan 8.230 nan 0.000 0.433 22 E N 0.141 120.320 120.200 -0.036 0.000 2.085 22 E HA -0.233 4.118 4.350 0.000 0.000 0.194 22 E C 2.141 178.727 176.600 -0.024 0.000 0.994 22 E CA 1.001 57.380 56.400 -0.035 0.000 0.801 22 E CB -0.211 29.460 29.700 -0.049 0.000 0.743 22 E HN 0.474 nan 8.360 nan 0.000 0.453 23 K N 0.501 120.884 120.400 -0.028 0.000 2.209 23 K HA -0.159 4.161 4.320 0.000 0.000 0.204 23 K C 2.133 178.750 176.600 0.029 0.000 1.048 23 K CA 0.994 57.285 56.287 0.006 0.000 0.940 23 K CB 0.005 32.487 32.500 -0.028 0.000 0.729 23 K HN 0.145 nan 8.250 nan 0.000 0.451 24 E N 0.432 120.633 120.200 0.002 0.000 2.122 24 E HA -0.108 4.242 4.350 0.000 0.000 0.190 24 E C 1.860 178.460 176.600 -0.001 0.000 0.977 24 E CA 0.301 56.702 56.400 0.002 0.000 0.820 24 E CB 0.261 29.954 29.700 -0.011 0.000 0.770 24 E HN 0.050 nan 8.360 nan 0.000 0.462 25 I N 1.764 122.328 120.570 -0.010 0.000 2.163 25 I HA -0.308 3.862 4.170 0.000 0.000 0.243 25 I C 2.323 178.428 176.117 -0.021 0.000 1.085 25 I CA 1.321 62.607 61.300 -0.022 0.000 1.347 25 I CB -0.999 36.986 38.000 -0.026 0.000 1.044 25 I HN 0.280 nan 8.210 nan 0.000 0.408 26 I N -0.061 120.508 120.570 -0.001 0.000 2.151 26 I HA -0.349 3.821 4.170 0.000 0.000 0.243 26 I C 2.654 178.803 176.117 0.053 0.000 1.080 26 I CA 1.252 62.556 61.300 0.007 0.000 1.339 26 I CB -0.598 37.424 38.000 0.037 0.000 1.039 26 I HN 0.312 nan 8.210 nan 0.000 0.409 27 Q N 1.031 120.886 119.800 0.093 0.000 1.927 27 Q HA -0.236 4.104 4.340 0.000 0.000 0.210 27 Q C 2.357 178.370 176.000 0.020 0.000 1.001 27 Q CA 1.951 57.804 55.803 0.084 0.000 0.862 27 Q CB -0.586 28.179 28.738 0.046 0.000 0.934 27 Q HN 0.504 nan 8.270 nan 0.000 0.420 28 R N 0.213 120.704 120.500 -0.015 0.000 2.103 28 R HA -0.161 4.179 4.340 0.000 0.000 0.242 28 R C 2.319 178.558 176.300 -0.102 0.000 1.142 28 R CA 1.262 57.331 56.100 -0.051 0.000 0.960 28 R CB -0.577 29.689 30.300 -0.056 0.000 0.858 28 R HN 0.306 nan 8.270 nan 0.000 0.439 29 A N 1.605 124.361 122.820 -0.107 0.000 1.842 29 A HA -0.217 4.103 4.320 0.000 0.000 0.217 29 A C 2.200 179.681 177.584 -0.171 0.000 1.206 29 A CA 1.645 53.574 52.037 -0.181 0.000 0.630 29 A CB -0.904 18.033 19.000 -0.106 0.000 0.839 29 A HN 0.204 nan 8.150 nan 0.000 0.447 30 L N -0.503 120.690 121.223 -0.049 0.000 2.103 30 L HA -0.295 4.045 4.340 0.000 0.000 0.215 30 L C 2.628 179.499 176.870 0.002 0.000 1.080 30 L CA 2.244 57.092 54.840 0.013 0.000 0.764 30 L CB -0.488 41.611 42.059 0.068 0.000 0.890 30 L HN 0.702 nan 8.230 nan 0.000 0.435 31 E N 0.144 120.321 120.200 -0.039 0.000 2.112 31 E HA -0.174 4.176 4.350 0.000 0.000 0.190 31 E C 1.810 178.355 176.600 -0.092 0.000 0.979 31 E CA 1.007 57.384 56.400 -0.039 0.000 0.814 31 E CB -0.027 29.653 29.700 -0.033 0.000 0.762 31 E HN 0.617 nan 8.360 nan 0.000 0.460 32 N N -0.761 117.802 118.700 -0.228 0.000 2.348 32 N HA -0.175 4.565 4.740 0.000 0.000 0.185 32 N C 0.669 175.997 175.510 -0.304 0.000 1.019 32 N CA 1.117 53.959 53.050 -0.346 0.000 0.880 32 N CB -0.038 38.100 38.487 -0.582 0.000 0.965 32 N HN 0.320 nan 8.380 nan 0.000 0.437 33 Y N -0.534 119.757 120.300 -0.015 0.000 2.531 33 Y HA 0.290 4.840 4.550 -0.000 0.000 0.249 33 Y C 1.128 177.023 175.900 -0.007 0.000 1.168 33 Y CA -0.699 57.390 58.100 -0.018 0.000 1.226 33 Y CB 0.835 39.273 38.460 -0.035 0.000 1.177 33 Y HN -0.068 nan 8.280 nan 0.000 0.527 34 G N 1.915 110.774 108.800 0.099 0.000 2.374 34 G HA2 -0.157 3.803 3.960 0.000 0.000 0.289 34 G HA3 -0.157 3.803 3.960 0.000 0.000 0.289 34 G C 0.056 175.005 174.900 0.082 0.000 1.004 34 G CA 0.265 45.408 45.100 0.071 0.000 1.292 34 G HN 0.535 nan 8.290 nan 0.000 0.502 35 A N 2.491 125.358 122.820 0.078 0.000 3.249 35 A HA 0.597 4.917 4.320 0.000 0.000 0.297 35 A C 1.194 178.819 177.584 0.068 0.000 1.302 35 A CA -0.165 51.922 52.037 0.082 0.000 1.074 35 A CB 0.079 19.129 19.000 0.084 0.000 1.132 35 A HN 0.776 nan 8.150 nan 0.000 0.575 36 R N 1.676 122.209 120.500 0.055 0.000 3.716 36 R HA -0.012 4.329 4.340 0.000 0.000 0.303 36 R C -0.586 175.738 176.300 0.040 0.000 0.831 36 R CA 0.261 56.385 56.100 0.040 0.000 0.969 36 R CB -0.678 29.642 30.300 0.032 0.000 0.957 36 R HN 0.338 nan 8.270 nan 0.000 0.374 37 V N 5.072 125.012 119.914 0.043 0.000 2.617 37 V HA -0.119 4.001 4.120 0.000 0.000 0.304 37 V C 1.292 177.397 176.094 0.018 0.000 1.040 37 V CA 0.666 62.991 62.300 0.041 0.000 1.149 37 V CB 0.718 32.566 31.823 0.043 0.000 0.914 37 V HN 0.735 nan 8.190 nan 0.000 0.487 38 E N 3.842 124.048 120.200 0.011 0.000 3.553 38 E HA 0.199 4.549 4.350 0.000 0.000 0.546 38 E C 0.667 177.275 176.600 0.012 0.000 0.242 38 E CA -0.617 55.789 56.400 0.011 0.000 3.197 38 E CB 0.223 29.929 29.700 0.010 0.000 2.344 38 E HN 0.600 nan 8.360 nan 0.000 0.359 39 K N 0.215 120.638 120.400 0.038 0.000 2.351 39 K HA 0.173 4.493 4.320 0.000 0.000 0.255 39 K C -0.283 176.359 176.600 0.070 0.000 1.108 39 K CA 0.191 56.531 56.287 0.088 0.000 0.813 39 K CB 0.109 32.733 32.500 0.207 0.000 1.073 39 K HN 0.165 nan 8.250 nan 0.000 0.511 40 V N -0.793 119.222 119.914 0.168 0.000 3.062 40 V HA 0.084 4.204 4.120 0.000 0.000 0.261 40 V C -1.914 174.334 176.094 0.257 0.000 1.772 40 V CA -0.497 61.908 62.300 0.174 0.000 0.967 40 V CB 2.076 33.855 31.823 -0.074 0.000 1.331 40 V HN 0.867 nan 8.190 nan 0.000 0.459 41 E N 2.596 122.988 120.200 0.321 0.000 3.293 41 E HA 0.147 4.497 4.350 0.000 0.000 0.174 41 E C -0.136 176.585 176.600 0.202 0.000 0.958 41 E CA -0.073 56.458 56.400 0.218 0.000 1.352 41 E CB 0.962 30.751 29.700 0.147 0.000 1.066 41 E HN 0.825 nan 8.360 nan 0.000 0.448 42 E N 1.777 122.104 120.200 0.212 0.000 3.010 42 E HA -0.167 4.183 4.350 0.000 0.000 0.221 42 E C 0.262 177.004 176.600 0.236 0.000 1.162 42 E CA 0.015 56.574 56.400 0.265 0.000 0.916 42 E CB -0.128 29.702 29.700 0.217 0.000 1.029 42 E HN 0.303 nan 8.360 nan 0.000 0.509 43 L N 4.231 125.576 121.223 0.204 0.000 2.718 43 L HA 0.184 4.524 4.340 0.000 0.000 0.242 43 L C 0.889 177.735 176.870 -0.040 0.000 1.203 43 L CA 0.825 55.704 54.840 0.064 0.000 1.011 43 L CB -0.509 41.549 42.059 -0.002 0.000 1.250 43 L HN 0.812 nan 8.230 nan 0.000 0.437 44 G N -0.704 108.017 108.800 -0.131 0.000 2.575 44 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 44 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 44 G C -0.272 173.997 174.900 -1.051 0.000 1.264 44 G CA -0.066 44.592 45.100 -0.736 0.000 0.935 44 G HN 0.137 nan 8.290 nan 0.000 0.568 45 L N 0.869 121.678 121.223 -0.690 0.000 2.466 45 L HA 0.765 5.105 4.340 0.000 0.000 0.257 45 L C 1.225 178.044 176.870 -0.084 0.000 1.189 45 L CA 0.398 55.054 54.840 -0.307 0.000 0.813 45 L CB 0.857 42.824 42.059 -0.155 0.000 1.118 45 L HN 0.756 nan 8.230 nan 0.000 0.471 46 R N 0.636 121.171 120.500 0.058 0.000 2.634 46 R HA 0.335 4.675 4.340 0.000 0.000 0.263 46 R C -1.232 175.118 176.300 0.082 0.000 1.060 46 R CA -0.969 55.162 56.100 0.051 0.000 0.898 46 R CB 1.846 32.129 30.300 -0.029 0.000 1.253 46 R HN 0.549 nan 8.270 nan 0.000 0.461 47 R N 2.236 122.742 120.500 0.011 0.000 2.340 47 R HA 0.339 4.679 4.340 0.000 0.000 0.300 47 R C -0.165 176.133 176.300 -0.004 0.000 1.069 47 R CA -0.390 55.714 56.100 0.005 0.000 0.984 47 R CB 0.379 30.670 30.300 -0.015 0.000 1.003 47 R HN 0.266 nan 8.270 nan 0.000 0.459 48 L N -0.055 121.159 121.223 -0.014 0.000 2.303 48 L HA 0.615 4.955 4.340 0.000 0.000 0.266 48 L C 1.049 177.844 176.870 -0.125 0.000 1.011 48 L CA -0.633 54.159 54.840 -0.080 0.000 0.818 48 L CB 1.198 43.190 42.059 -0.113 0.000 1.326 48 L HN 0.532 nan 8.230 nan 0.000 0.435 49 A N 0.376 123.093 122.820 -0.172 0.000 1.969 49 A HA 0.047 4.367 4.320 0.000 0.000 0.218 49 A C 0.457 178.059 177.584 0.029 0.000 1.169 49 A CA 1.434 53.441 52.037 -0.050 0.000 0.635 49 A CB -0.765 18.256 19.000 0.035 0.000 0.810 49 A HN 0.794 nan 8.150 nan 0.000 0.445 50 Y N -2.664 117.659 120.300 0.039 0.000 2.406 50 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 50 Y C -3.032 172.887 175.900 0.032 0.000 0.975 50 Y CA -3.817 54.301 58.100 0.031 0.000 1.056 50 Y CB 0.550 39.027 38.460 0.027 0.000 1.210 50 Y HN -0.124 nan 8.280 nan 0.000 0.448 51 P HA 0.025 nan 4.420 nan 0.000 0.256 51 P C -0.358 177.048 177.300 0.177 0.000 1.173 51 P CA 0.750 63.918 63.100 0.112 0.000 0.768 51 P CB 0.725 32.479 31.700 0.090 0.000 0.758 52 I N 2.847 123.479 120.570 0.104 0.000 2.291 52 I HA 0.252 4.422 4.170 0.000 0.000 0.290 52 I C 0.860 177.017 176.117 0.066 0.000 1.050 52 I CA -0.383 60.993 61.300 0.126 0.000 1.245 52 I CB 0.451 38.494 38.000 0.071 0.000 1.405 52 I HN 0.500 nan 8.210 nan 0.000 0.478 53 A N 5.940 128.801 122.820 0.068 0.000 2.872 53 A HA -0.226 4.094 4.320 0.000 0.000 0.273 53 A C 1.110 178.715 177.584 0.035 0.000 1.442 53 A CA 0.852 52.913 52.037 0.040 0.000 0.801 53 A CB -1.339 17.676 19.000 0.025 0.000 1.031 53 A HN 0.792 nan 8.150 nan 0.000 0.582 54 K N -1.987 118.441 120.400 0.047 0.000 3.446 54 K HA -0.186 4.134 4.320 0.000 0.000 0.312 54 K C -0.413 176.205 176.600 0.031 0.000 1.329 54 K CA 1.576 57.886 56.287 0.039 0.000 0.935 54 K CB -1.877 30.641 32.500 0.029 0.000 1.281 54 K HN 1.013 nan 8.250 nan 0.000 0.457 55 D N 0.293 120.710 120.400 0.029 0.000 2.391 55 D HA 0.275 4.915 4.640 0.000 0.000 0.245 55 D C -1.491 174.816 176.300 0.013 0.000 1.069 55 D CA -2.076 51.935 54.000 0.018 0.000 0.831 55 D CB 1.616 42.423 40.800 0.012 0.000 1.204 55 D HN -0.155 nan 8.370 nan 0.000 0.503 56 P HA -0.061 nan 4.420 nan 0.000 0.225 56 P C 0.089 177.389 177.300 -0.000 0.000 1.156 56 P CA 0.831 63.933 63.100 0.003 0.000 0.787 56 P CB 0.840 32.545 31.700 0.008 0.000 0.802 57 Q N -0.556 119.248 119.800 0.008 0.000 2.293 57 Q HA 0.674 5.014 4.340 0.000 0.000 0.216 57 Q C 0.061 176.066 176.000 0.008 0.000 1.003 57 Q CA -0.806 55.010 55.803 0.022 0.000 0.995 57 Q CB 1.360 30.110 28.738 0.021 0.000 1.172 57 Q HN -0.002 nan 8.270 nan 0.000 0.518 58 G N -0.056 108.752 108.800 0.014 0.000 2.387 58 G HA2 0.163 4.123 3.960 0.000 0.000 0.309 58 G HA3 0.163 4.123 3.960 0.000 0.000 0.309 58 G C -2.246 172.557 174.900 -0.162 0.000 1.641 58 G CA -0.734 44.301 45.100 -0.108 0.000 0.904 58 G HN 0.436 nan 8.290 nan 0.000 0.661 59 Y N 1.155 121.334 120.300 -0.201 0.000 2.359 59 Y HA 0.611 5.161 4.550 0.000 0.000 0.330 59 Y C -0.108 175.635 175.900 -0.261 0.000 1.143 59 Y CA 0.126 58.173 58.100 -0.089 0.000 1.318 59 Y CB 0.647 39.093 38.460 -0.023 0.000 1.234 59 Y HN 0.393 nan 8.280 nan 0.000 0.522 60 F N 4.563 124.675 119.950 0.270 0.000 2.523 60 F HA 0.695 5.222 4.527 0.000 0.000 0.329 60 F C -1.143 174.875 175.800 0.363 0.000 1.061 60 F CA -0.820 57.329 58.000 0.249 0.000 0.967 60 F CB 1.479 40.547 39.000 0.114 0.000 1.218 60 F HN 0.169 nan 8.300 nan 0.000 0.480 61 L N 0.465 122.003 121.223 0.525 0.000 2.622 61 L HA 0.379 4.719 4.340 0.000 0.000 0.258 61 L C -1.752 175.485 176.870 0.611 0.000 0.996 61 L CA -0.667 54.496 54.840 0.539 0.000 0.858 61 L CB 1.993 44.391 42.059 0.565 0.000 1.449 61 L HN 0.736 nan 8.230 nan 0.000 0.411 62 W N 2.074 123.634 121.300 0.433 0.000 1.504 62 W HA 0.439 5.099 4.660 0.000 0.000 0.313 62 W C -1.380 175.374 176.519 0.391 0.000 0.936 62 W CA -0.510 57.039 57.345 0.340 0.000 1.471 62 W CB 0.532 30.116 29.460 0.206 0.000 1.627 62 W HN 0.404 nan 8.180 nan 0.000 0.408 63 Y N 3.285 123.473 120.300 -0.186 0.000 2.573 63 Y HA 0.075 4.625 4.550 0.000 0.000 0.346 63 Y C 1.276 176.892 175.900 -0.472 0.000 1.198 63 Y CA -0.772 57.190 58.100 -0.229 0.000 1.627 63 Y CB 0.094 38.491 38.460 -0.105 0.000 1.457 63 Y HN 0.220 nan 8.280 nan 0.000 0.483 64 Q N 3.108 122.551 119.800 -0.594 0.000 2.304 64 Q HA 0.259 4.599 4.340 0.000 0.000 0.301 64 Q C -1.015 174.891 176.000 -0.157 0.000 1.063 64 Q CA 0.037 55.530 55.803 -0.517 0.000 0.947 64 Q CB 0.928 29.408 28.738 -0.430 0.000 1.201 64 Q HN 0.576 nan 8.270 nan 0.000 0.389 65 V N 3.270 123.137 119.914 -0.079 0.000 2.966 65 V HA 0.304 4.424 4.120 0.000 0.000 0.288 65 V C -1.696 174.434 176.094 0.061 0.000 1.380 65 V CA -0.662 61.648 62.300 0.017 0.000 0.966 65 V CB 2.288 34.147 31.823 0.059 0.000 1.115 65 V HN 1.012 nan 8.190 nan 0.000 0.436 66 E N 6.432 126.660 120.200 0.046 0.000 2.283 66 E HA 0.829 5.179 4.350 0.000 0.000 0.271 66 E C -0.291 176.374 176.600 0.109 0.000 1.031 66 E CA -0.408 56.022 56.400 0.050 0.000 0.868 66 E CB 1.966 31.672 29.700 0.011 0.000 1.094 66 E HN 0.869 nan 8.360 nan 0.000 0.401 67 M N -1.003 118.683 119.600 0.145 0.000 3.122 67 M HA 0.295 4.775 4.480 0.000 0.000 0.267 67 M C -3.039 173.363 176.300 0.169 0.000 0.971 67 M CA -1.678 53.714 55.300 0.154 0.000 0.788 67 M CB 1.769 34.470 32.600 0.169 0.000 1.611 67 M HN 0.037 nan 8.290 nan 0.000 0.560 68 P HA 0.046 nan 4.420 nan 0.000 0.266 68 P C -0.127 177.230 177.300 0.096 0.000 1.215 68 P CA 0.455 63.605 63.100 0.082 0.000 0.763 68 P CB 0.304 32.030 31.700 0.045 0.000 0.806 69 E N 3.563 123.840 120.200 0.129 0.000 2.505 69 E HA -0.131 4.219 4.350 0.000 0.000 0.197 69 E C 0.169 176.799 176.600 0.050 0.000 1.111 69 E CA 0.712 57.220 56.400 0.180 0.000 0.887 69 E CB -0.429 29.380 29.700 0.182 0.000 0.913 69 E HN 0.510 nan 8.360 nan 0.000 0.517 70 D N 0.887 121.282 120.400 -0.009 0.000 2.856 70 D HA -0.022 4.618 4.640 0.000 0.000 0.283 70 D C 1.708 177.932 176.300 -0.126 0.000 1.051 70 D CA -0.294 53.673 54.000 -0.054 0.000 0.965 70 D CB -0.545 40.233 40.800 -0.036 0.000 1.201 70 D HN 0.071 nan 8.370 nan 0.000 0.474 71 R N 1.161 121.570 120.500 -0.152 0.000 2.357 71 R HA 0.019 4.359 4.340 0.000 0.000 0.202 71 R C 2.305 178.389 176.300 -0.361 0.000 1.047 71 R CA 0.150 56.074 56.100 -0.294 0.000 1.034 71 R CB -0.134 29.990 30.300 -0.293 0.000 0.875 71 R HN 0.122 nan 8.270 nan 0.000 0.473 72 V N 1.260 121.005 119.914 -0.282 0.000 2.332 72 V HA -0.292 3.829 4.120 0.000 0.000 0.248 72 V C 1.749 177.660 176.094 -0.305 0.000 1.055 72 V CA 2.168 64.247 62.300 -0.368 0.000 1.038 72 V CB -0.324 31.159 31.823 -0.566 0.000 0.651 72 V HN 0.299 nan 8.190 nan 0.000 0.450 73 N N 0.737 119.293 118.700 -0.240 0.000 2.120 73 N HA -0.148 4.592 4.740 0.000 0.000 0.188 73 N C 1.424 176.823 175.510 -0.185 0.000 1.024 73 N CA 2.187 55.130 53.050 -0.178 0.000 0.852 73 N CB -0.469 37.940 38.487 -0.130 0.000 1.003 73 N HN 0.727 nan 8.380 nan 0.000 0.424 74 D N -0.006 120.239 120.400 -0.258 0.000 2.117 74 D HA -0.084 4.556 4.640 0.000 0.000 0.198 74 D C 1.970 178.111 176.300 -0.265 0.000 0.982 74 D CA 0.427 54.258 54.000 -0.282 0.000 0.828 74 D CB -0.136 40.416 40.800 -0.413 0.000 0.967 74 D HN 0.195 nan 8.370 nan 0.000 0.464 75 L N 0.639 121.642 121.223 -0.368 0.000 2.043 75 L HA -0.243 4.097 4.340 0.000 0.000 0.212 75 L C 2.111 178.997 176.870 0.026 0.000 1.075 75 L CA 1.593 56.418 54.840 -0.025 0.000 0.752 75 L CB -0.213 41.858 42.059 0.020 0.000 0.891 75 L HN 0.077 nan 8.230 nan 0.000 0.432 76 A N -0.354 122.423 122.820 -0.072 0.000 2.015 76 A HA -0.220 4.100 4.320 0.000 0.000 0.219 76 A C 2.416 179.979 177.584 -0.036 0.000 1.163 76 A CA 1.452 53.452 52.037 -0.061 0.000 0.646 76 A CB -0.639 18.309 19.000 -0.086 0.000 0.806 76 A HN 0.558 nan 8.150 nan 0.000 0.448 77 R N -0.216 120.263 120.500 -0.035 0.000 2.081 77 R HA -0.197 4.143 4.340 0.000 0.000 0.235 77 R C 2.019 178.325 176.300 0.010 0.000 1.131 77 R CA 1.918 58.008 56.100 -0.017 0.000 0.960 77 R CB -0.224 30.063 30.300 -0.023 0.000 0.856 77 R HN 0.541 nan 8.270 nan 0.000 0.436 78 E N 0.698 120.928 120.200 0.050 0.000 2.017 78 E HA -0.147 4.203 4.350 0.000 0.000 0.193 78 E C 2.067 178.676 176.600 0.016 0.000 0.997 78 E CA 1.620 58.057 56.400 0.062 0.000 0.804 78 E CB -0.259 29.526 29.700 0.142 0.000 0.757 78 E HN 0.351 nan 8.360 nan 0.000 0.448 79 L N -0.042 121.183 121.223 0.004 0.000 2.189 79 L HA -0.179 4.161 4.340 0.000 0.000 0.214 79 L C 2.517 179.369 176.870 -0.030 0.000 1.097 79 L CA 1.299 56.120 54.840 -0.031 0.000 0.764 79 L CB -0.486 41.536 42.059 -0.062 0.000 0.900 79 L HN 0.104 nan 8.230 nan 0.000 0.436 80 R N 0.020 120.507 120.500 -0.021 0.000 2.299 80 R HA 0.068 4.408 4.340 0.000 0.000 0.197 80 R C 2.184 178.476 176.300 -0.014 0.000 0.971 80 R CA 0.258 56.347 56.100 -0.019 0.000 1.030 80 R CB 0.006 30.296 30.300 -0.017 0.000 0.932 80 R HN 0.388 nan 8.270 nan 0.000 0.477 81 I N 0.512 121.076 120.570 -0.010 0.000 2.286 81 I HA -0.200 3.970 4.170 0.000 0.000 0.248 81 I C 0.644 176.754 176.117 -0.012 0.000 1.115 81 I CA 0.822 62.118 61.300 -0.008 0.000 1.392 81 I CB -0.209 37.789 38.000 -0.004 0.000 1.065 81 I HN -0.069 nan 8.210 nan 0.000 0.418 82 R N 2.592 123.082 120.500 -0.016 0.000 2.522 82 R HA -0.026 4.314 4.340 0.000 0.000 0.284 82 R C 0.640 176.929 176.300 -0.017 0.000 1.032 82 R CA 0.082 56.171 56.100 -0.018 0.000 1.049 82 R CB -0.007 30.278 30.300 -0.024 0.000 0.956 82 R HN 0.349 nan 8.270 nan 0.000 0.422 83 D N 1.007 121.398 120.400 -0.014 0.000 2.249 83 D HA -0.092 4.548 4.640 0.000 0.000 0.205 83 D C 0.546 176.838 176.300 -0.014 0.000 0.962 83 D CA 0.634 54.627 54.000 -0.011 0.000 0.860 83 D CB -0.061 40.734 40.800 -0.008 0.000 0.955 83 D HN 0.315 nan 8.370 nan 0.000 0.505 84 N N 0.319 119.009 118.700 -0.017 0.000 2.550 84 N HA -0.012 4.728 4.740 0.000 0.000 0.186 84 N C -0.134 175.359 175.510 -0.028 0.000 1.110 84 N CA 0.174 53.212 53.050 -0.020 0.000 0.912 84 N CB 0.642 39.116 38.487 -0.021 0.000 0.968 84 N HN 0.132 nan 8.380 nan 0.000 0.448 85 V N 2.632 122.529 119.914 -0.029 0.000 2.408 85 V HA 0.156 4.276 4.120 0.000 0.000 0.267 85 V C 1.058 177.133 176.094 -0.031 0.000 1.047 85 V CA -0.148 62.131 62.300 -0.036 0.000 0.937 85 V CB 1.279 33.080 31.823 -0.037 0.000 0.999 85 V HN 0.079 nan 8.190 nan 0.000 0.472 86 R N 4.405 124.881 120.500 -0.039 0.000 2.546 86 R HA 0.385 4.725 4.340 0.000 0.000 0.320 86 R C 0.333 176.620 176.300 -0.021 0.000 1.021 86 R CA -0.173 55.910 56.100 -0.028 0.000 1.088 86 R CB 0.220 30.498 30.300 -0.036 0.000 1.278 86 R HN 0.630 nan 8.270 nan 0.000 0.557 87 R N 0.371 120.856 120.500 -0.025 0.000 2.360 87 R HA 0.018 4.358 4.340 0.000 0.000 0.233 87 R C -0.880 175.416 176.300 -0.007 0.000 0.778 87 R CA -0.097 56.001 56.100 -0.003 0.000 0.780 87 R CB -0.184 30.130 30.300 0.024 0.000 1.482 87 R HN -0.120 nan 8.270 nan 0.000 0.312 88 V N 3.463 123.366 119.914 -0.018 0.000 3.484 88 V HA 0.129 4.249 4.120 0.000 0.000 0.304 88 V C 0.996 177.091 176.094 0.002 0.000 1.116 88 V CA 0.500 62.785 62.300 -0.026 0.000 1.187 88 V CB 0.970 32.766 31.823 -0.044 0.000 1.062 88 V HN 0.672 nan 8.190 nan 0.000 0.489 89 M N 2.510 122.112 119.600 0.002 0.000 5.453 89 M HA 0.166 4.646 4.480 0.000 0.000 0.640 89 M C -0.868 175.453 176.300 0.035 0.000 2.348 89 M CA -0.069 55.251 55.300 0.034 0.000 0.320 89 M CB 0.422 33.069 32.600 0.079 0.000 2.625 89 M HN 0.454 nan 8.290 nan 0.000 0.689 90 V N 1.010 120.920 119.914 -0.007 0.000 3.524 90 V HA 0.280 4.400 4.120 0.000 0.000 0.303 90 V C 0.418 176.544 176.094 0.053 0.000 1.130 90 V CA 0.184 62.477 62.300 -0.011 0.000 1.225 90 V CB 1.210 32.983 31.823 -0.084 0.000 1.056 90 V HN 0.474 nan 8.190 nan 0.000 0.495 91 V N 1.150 121.127 119.914 0.105 0.000 3.036 91 V HA 0.281 4.401 4.120 0.000 0.000 0.288 91 V C -0.366 175.864 176.094 0.227 0.000 1.407 91 V CA -1.202 61.186 62.300 0.146 0.000 0.983 91 V CB 1.974 33.885 31.823 0.146 0.000 1.128 91 V HN 0.854 nan 8.190 nan 0.000 0.439 92 K N 1.383 121.899 120.400 0.193 0.000 2.319 92 K HA 0.476 4.796 4.320 0.000 0.000 0.265 92 K C 0.015 176.646 176.600 0.051 0.000 1.000 92 K CA 0.050 56.408 56.287 0.118 0.000 0.943 92 K CB 0.726 33.271 32.500 0.075 0.000 0.950 92 K HN 0.785 nan 8.250 nan 0.000 0.485 93 S N 2.330 118.007 115.700 -0.037 0.000 2.541 93 S HA 0.306 4.776 4.470 0.000 0.000 0.283 93 S C -1.184 173.425 174.600 0.016 0.000 1.196 93 S CA -0.809 57.396 58.200 0.009 0.000 1.062 93 S CB 1.469 64.652 63.200 -0.028 0.000 1.009 93 S HN 0.482 nan 8.310 nan 0.000 0.502 94 Q N 0.946 120.781 119.800 0.058 0.000 2.340 94 Q HA 0.313 4.653 4.340 0.000 0.000 0.276 94 Q C -1.268 174.778 176.000 0.076 0.000 1.048 94 Q CA -0.663 55.174 55.803 0.057 0.000 0.832 94 Q CB 1.546 30.320 28.738 0.061 0.000 1.373 94 Q HN 0.571 nan 8.270 nan 0.000 0.409 95 E N 2.708 122.949 120.200 0.067 0.000 2.529 95 E HA 0.036 4.386 4.350 0.000 0.000 0.259 95 E C -1.922 174.736 176.600 0.096 0.000 0.966 95 E CA -0.914 55.528 56.400 0.070 0.000 0.937 95 E CB -0.107 29.624 29.700 0.052 0.000 0.923 95 E HN 0.328 nan 8.360 nan 0.000 0.468 96 P HA -0.092 nan 4.420 nan 0.000 0.270 96 P C -0.984 176.409 177.300 0.155 0.000 1.221 96 P CA 0.367 63.534 63.100 0.112 0.000 0.788 96 P CB 0.317 32.058 31.700 0.069 0.000 0.904 97 F N 1.987 121.944 119.950 0.011 0.000 2.552 97 F HA 0.323 4.850 4.527 0.000 0.000 0.369 97 F C -0.497 175.306 175.800 0.004 0.000 1.112 97 F CA -1.419 56.586 58.000 0.008 0.000 1.129 97 F CB 0.287 39.293 39.000 0.010 0.000 1.360 97 F HN 0.026 nan 8.300 nan 0.000 0.473 98 L N 3.784 124.937 121.223 -0.115 0.000 2.485 98 L HA 0.672 5.013 4.340 0.000 0.000 0.275 98 L C -0.328 176.527 176.870 -0.024 0.000 1.207 98 L CA -0.104 54.706 54.840 -0.052 0.000 0.855 98 L CB -0.083 41.925 42.059 -0.085 0.000 1.114 98 L HN 0.532 nan 8.230 nan 0.000 0.485 99 A N 3.039 125.892 122.820 0.056 0.000 2.330 99 A HA 0.549 4.869 4.320 0.000 0.000 0.313 99 A C 0.283 177.887 177.584 0.034 0.000 1.124 99 A CA -0.269 51.818 52.037 0.083 0.000 0.774 99 A CB 0.172 19.250 19.000 0.129 0.000 1.198 99 A HN 1.051 nan 8.150 nan 0.000 0.465 100 N N 0.201 118.915 118.700 0.023 0.000 2.726 100 N HA -0.131 4.609 4.740 0.000 0.000 0.253 100 N C 0.423 175.930 175.510 -0.005 0.000 1.059 100 N CA 0.063 53.118 53.050 0.009 0.000 0.701 100 N CB -0.677 37.818 38.487 0.014 0.000 0.899 100 N HN 1.347 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.808 122.820 -0.020 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 101 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486