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 1d7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.429 174.900 -0.785 0.000 0.946 1 G CA 0.000 44.279 45.100 -1.369 0.000 0.502 2 V N -0.484 119.198 119.914 -0.387 0.000 2.667 2 V HA 0.833 4.953 4.120 -0.001 0.000 0.308 2 V C -0.563 175.499 176.094 -0.055 0.000 1.048 2 V CA -0.573 61.654 62.300 -0.121 0.000 0.928 2 V CB 1.694 33.533 31.823 0.027 0.000 1.004 2 V HN 0.898 nan 8.190 nan 0.000 0.444 3 Q N 3.750 123.541 119.800 -0.015 0.000 2.330 3 Q HA 0.634 4.974 4.340 -0.001 0.000 0.269 3 Q C -1.871 174.143 176.000 0.023 0.000 1.022 3 Q CA -0.641 55.163 55.803 0.001 0.000 0.796 3 Q CB 2.140 30.877 28.738 -0.003 0.000 1.271 3 Q HN 0.712 nan 8.270 nan 0.000 0.450 4 V N 3.537 123.466 119.914 0.024 0.000 2.398 4 V HA 0.431 4.551 4.120 -0.001 0.000 0.286 4 V C -0.609 175.501 176.094 0.027 0.000 1.026 4 V CA -0.600 61.717 62.300 0.029 0.000 0.868 4 V CB 1.534 33.377 31.823 0.032 0.000 0.982 4 V HN 0.789 nan 8.190 nan 0.000 0.443 5 E N 2.171 122.387 120.200 0.027 0.000 2.218 5 E HA 0.399 4.749 4.350 -0.001 0.000 0.263 5 E C -0.685 175.928 176.600 0.021 0.000 0.879 5 E CA -0.600 55.814 56.400 0.023 0.000 0.762 5 E CB 1.933 31.646 29.700 0.022 0.000 1.166 5 E HN 0.664 nan 8.360 nan 0.000 0.415 6 T N 3.130 117.695 114.554 0.020 0.000 2.916 6 T HA 0.126 4.475 4.350 -0.001 0.000 0.303 6 T C 1.134 175.841 174.700 0.012 0.000 1.025 6 T CA 0.333 62.442 62.100 0.015 0.000 1.142 6 T CB 0.469 69.346 68.868 0.015 0.000 0.947 6 T HN 0.420 nan 8.240 nan 0.000 0.544 7 I N 1.073 121.649 120.570 0.009 0.000 3.300 7 I HA 0.162 4.332 4.170 -0.001 0.000 0.279 7 I C 1.076 177.196 176.117 0.005 0.000 1.172 7 I CA 0.276 61.581 61.300 0.009 0.000 1.431 7 I CB 0.595 38.602 38.000 0.011 0.000 1.240 7 I HN 0.460 nan 8.210 nan 0.000 0.453 8 S N 1.152 116.852 115.700 0.002 0.000 2.603 8 S HA 0.385 4.855 4.470 -0.001 0.000 0.274 8 S C -2.697 171.897 174.600 -0.010 0.000 1.168 8 S CA -1.271 56.927 58.200 -0.003 0.000 0.963 8 S CB 1.562 64.761 63.200 -0.002 0.000 1.078 8 S HN -0.146 nan 8.310 nan 0.000 0.477 9 P HA 0.252 nan 4.420 nan 0.000 0.269 9 P C 0.312 177.589 177.300 -0.039 0.000 1.209 9 P CA 0.056 63.144 63.100 -0.020 0.000 0.776 9 P CB 0.480 32.172 31.700 -0.012 0.000 0.876 10 G N 1.688 110.449 108.800 -0.065 0.000 2.606 10 G HA2 0.173 4.133 3.960 -0.001 0.000 0.262 10 G HA3 0.173 4.133 3.960 -0.001 0.000 0.262 10 G C 0.604 175.446 174.900 -0.097 0.000 1.394 10 G CA -0.266 44.776 45.100 -0.096 0.000 1.044 10 G HN 0.511 nan 8.290 nan 0.000 0.553 11 D N -1.680 118.647 120.400 -0.122 0.000 2.350 11 D HA 0.094 4.734 4.640 -0.001 0.000 0.216 11 D C 1.711 177.959 176.300 -0.087 0.000 0.968 11 D CA 1.141 55.084 54.000 -0.094 0.000 0.894 11 D CB -0.480 40.265 40.800 -0.091 0.000 0.909 11 D HN 1.201 nan 8.370 nan 0.000 0.520 12 G N 1.346 110.063 108.800 -0.137 0.000 2.168 12 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 12 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 12 G C 1.031 175.946 174.900 0.025 0.000 0.977 12 G CA 0.718 45.785 45.100 -0.056 0.000 0.659 12 G HN 0.663 nan 8.290 nan 0.000 0.533 13 R N -2.053 118.391 120.500 -0.093 0.000 2.637 13 R HA 0.170 4.510 4.340 -0.001 0.000 0.262 13 R C -0.105 176.223 176.300 0.046 0.000 0.959 13 R CA 0.605 56.765 56.100 0.099 0.000 1.061 13 R CB 0.071 30.416 30.300 0.075 0.000 1.610 13 R HN 0.236 nan 8.270 nan 0.000 0.548 14 T N 2.542 116.972 114.554 -0.206 0.000 2.910 14 T HA 0.445 4.795 4.350 -0.001 0.000 0.323 14 T C -1.042 173.484 174.700 -0.289 0.000 1.091 14 T CA -0.227 61.795 62.100 -0.130 0.000 0.960 14 T CB 0.042 68.844 68.868 -0.110 0.000 1.024 14 T HN 0.003 nan 8.240 nan 0.000 0.509 15 F N 3.519 123.458 119.950 -0.018 0.000 2.422 15 F HA 0.453 4.980 4.527 -0.001 0.000 0.333 15 F C -2.009 173.777 175.800 -0.023 0.000 1.095 15 F CA -2.860 55.129 58.000 -0.018 0.000 1.038 15 F CB 0.923 39.917 39.000 -0.010 0.000 1.156 15 F HN 0.287 nan 8.300 nan 0.000 0.483 16 P HA 0.135 nan 4.420 nan 0.000 0.271 16 P C -0.996 176.343 177.300 0.065 0.000 1.216 16 P CA -0.322 62.804 63.100 0.044 0.000 0.776 16 P CB 0.648 32.351 31.700 0.005 0.000 0.881 17 K N 2.365 122.783 120.400 0.030 0.000 2.281 17 K HA 0.461 4.781 4.320 -0.001 0.000 0.242 17 K C -0.059 176.549 176.600 0.014 0.000 0.971 17 K CA -1.232 55.072 56.287 0.028 0.000 0.834 17 K CB 1.066 33.580 32.500 0.023 0.000 1.181 17 K HN 0.183 nan 8.250 nan 0.000 0.435 18 R N 0.053 120.565 120.500 0.021 0.000 2.523 18 R HA 0.095 4.435 4.340 -0.001 0.000 0.281 18 R C 1.246 177.550 176.300 0.006 0.000 0.969 18 R CA 1.618 57.730 56.100 0.020 0.000 1.093 18 R CB -1.006 29.307 30.300 0.021 0.000 0.917 18 R HN 0.985 nan 8.270 nan 0.000 0.408 19 G N 1.576 110.377 108.800 0.003 0.000 2.217 19 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 19 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 19 G C 0.025 174.904 174.900 -0.034 0.000 0.990 19 G CA 0.006 45.100 45.100 -0.010 0.000 0.627 19 G HN 0.542 nan 8.290 nan 0.000 0.522 20 Q N 0.533 120.303 119.800 -0.050 0.000 2.260 20 Q HA 0.537 4.876 4.340 -0.001 0.000 0.242 20 Q C -0.408 175.503 176.000 -0.149 0.000 0.932 20 Q CA 0.074 55.827 55.803 -0.085 0.000 0.891 20 Q CB 1.048 29.737 28.738 -0.081 0.000 1.222 20 Q HN 0.172 nan 8.270 nan 0.000 0.453 21 T N 1.679 116.132 114.554 -0.169 0.000 2.733 21 T HA 0.245 4.595 4.350 -0.001 0.000 0.294 21 T C -0.475 174.034 174.700 -0.319 0.000 0.956 21 T CA -0.423 61.528 62.100 -0.249 0.000 0.987 21 T CB 0.037 68.799 68.868 -0.176 0.000 0.920 21 T HN 0.545 nan 8.240 nan 0.000 0.470 22 C N 4.074 123.039 119.300 -0.559 0.000 2.369 22 C HA 0.556 5.016 4.460 -0.001 0.000 0.358 22 C C 0.533 175.302 174.990 -0.369 0.000 1.274 22 C CA -0.954 57.757 59.018 -0.511 0.000 1.935 22 C CB -0.099 27.172 27.740 -0.781 0.000 2.431 22 C HN 0.620 nan 8.230 nan 0.000 0.545 23 V N 5.198 124.999 119.914 -0.187 0.000 2.334 23 V HA 0.598 4.717 4.120 -0.001 0.000 0.281 23 V C 0.152 176.237 176.094 -0.016 0.000 1.016 23 V CA -0.112 62.133 62.300 -0.092 0.000 0.832 23 V CB 0.963 32.728 31.823 -0.096 0.000 0.999 23 V HN 0.819 nan 8.190 nan 0.000 0.439 24 V N 1.820 121.808 119.914 0.124 0.000 3.141 24 V HA 0.745 4.865 4.120 -0.001 0.000 0.312 24 V C -1.123 175.146 176.094 0.291 0.000 1.157 24 V CA -0.694 61.720 62.300 0.189 0.000 1.041 24 V CB 2.531 34.512 31.823 0.264 0.000 1.071 24 V HN 0.734 nan 8.190 nan 0.000 0.441 25 H N 1.472 120.682 119.070 0.233 0.000 2.572 25 H HA 0.837 5.393 4.556 -0.001 0.000 0.359 25 H C -1.138 174.340 175.328 0.249 0.000 1.134 25 H CA -0.338 55.821 56.048 0.185 0.000 1.187 25 H CB 1.767 31.573 29.762 0.074 0.000 1.597 25 H HN 0.934 nan 8.280 nan 0.000 0.524 26 Y N -1.075 119.409 120.300 0.308 0.000 2.705 26 Y HA 0.674 5.224 4.550 -0.001 0.000 0.332 26 Y C -1.422 174.576 175.900 0.162 0.000 1.221 26 Y CA -0.925 57.327 58.100 0.253 0.000 1.059 26 Y CB 1.187 39.915 38.460 0.447 0.000 1.298 26 Y HN 0.421 nan 8.280 nan 0.000 0.459 27 T N 1.357 116.090 114.554 0.297 0.000 3.109 27 T HA 0.593 4.943 4.350 -0.001 0.000 0.311 27 T C -0.444 174.257 174.700 0.002 0.000 1.011 27 T CA -0.400 61.723 62.100 0.037 0.000 1.026 27 T CB 1.273 70.099 68.868 -0.070 0.000 1.047 27 T HN 1.146 nan 8.240 nan 0.000 0.448 28 G N 2.628 111.217 108.800 -0.353 0.000 2.367 28 G HA2 0.733 4.692 3.960 -0.001 0.000 0.314 28 G HA3 0.733 4.692 3.960 -0.001 0.000 0.314 28 G C -0.791 173.410 174.900 -1.166 0.000 1.130 28 G CA -0.536 43.819 45.100 -1.241 0.000 0.864 28 G HN 0.593 nan 8.290 nan 0.000 0.486 29 M N 0.701 119.856 119.600 -0.743 0.000 2.593 29 M HA 0.432 4.912 4.480 -0.001 0.000 0.290 29 M C -0.603 175.743 176.300 0.076 0.000 1.244 29 M CA -0.548 54.618 55.300 -0.222 0.000 0.857 29 M CB 2.687 35.201 32.600 -0.143 0.000 1.738 29 M HN 0.246 nan 8.290 nan 0.000 0.461 30 L N 0.719 122.043 121.223 0.168 0.000 2.387 30 L HA 0.344 4.684 4.340 -0.001 0.000 0.266 30 L C 1.274 178.185 176.870 0.069 0.000 1.059 30 L CA -0.431 54.495 54.840 0.143 0.000 0.801 30 L CB 0.732 42.860 42.059 0.115 0.000 1.223 30 L HN 0.769 nan 8.230 nan 0.000 0.456 31 E N 0.639 120.874 120.200 0.058 0.000 2.253 31 E HA -0.286 4.063 4.350 -0.001 0.000 0.202 31 E C 1.062 177.679 176.600 0.029 0.000 1.014 31 E CA 1.719 58.143 56.400 0.041 0.000 0.823 31 E CB -0.096 29.628 29.700 0.040 0.000 0.736 31 E HN 0.721 nan 8.360 nan 0.000 0.478 32 D N -0.915 119.503 120.400 0.030 0.000 2.312 32 D HA -0.050 4.590 4.640 -0.001 0.000 0.211 32 D C 1.415 177.724 176.300 0.015 0.000 0.964 32 D CA 1.042 55.055 54.000 0.021 0.000 0.877 32 D CB -0.015 40.797 40.800 0.021 0.000 0.924 32 D HN 0.261 nan 8.370 nan 0.000 0.515 33 G N 0.056 108.865 108.800 0.015 0.000 2.179 33 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 33 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 33 G C 0.112 175.011 174.900 -0.002 0.000 0.990 33 G CA 0.011 45.111 45.100 0.001 0.000 0.646 33 G HN 0.551 nan 8.290 nan 0.000 0.517 34 K N 1.164 121.575 120.400 0.018 0.000 2.276 34 K HA 0.398 4.717 4.320 -0.001 0.000 0.283 34 K C 0.626 177.246 176.600 0.033 0.000 1.044 34 K CA -0.500 55.802 56.287 0.026 0.000 0.944 34 K CB 0.433 32.958 32.500 0.041 0.000 1.012 34 K HN 0.202 nan 8.250 nan 0.000 0.472 35 K N 3.996 124.391 120.400 -0.007 0.000 2.326 35 K HA 0.046 4.365 4.320 -0.001 0.000 0.275 35 K C 0.207 176.834 176.600 0.046 0.000 1.018 35 K CA -0.051 56.198 56.287 -0.064 0.000 0.962 35 K CB 0.377 32.827 32.500 -0.084 0.000 0.953 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 F N -0.254 119.668 119.950 -0.047 0.000 2.876 36 F HA 0.423 4.949 4.527 -0.000 0.000 0.344 36 F C -0.368 175.420 175.800 -0.021 0.000 1.029 36 F CA -0.785 57.189 58.000 -0.044 0.000 1.154 36 F CB 0.780 39.743 39.000 -0.062 0.000 1.040 36 F HN 0.366 nan 8.300 nan 0.000 0.576 37 D N 0.235 120.545 120.400 -0.149 0.000 2.654 37 D HA 0.486 5.126 4.640 -0.001 0.000 0.231 37 D C -1.579 174.646 176.300 -0.126 0.000 1.239 37 D CA -0.170 53.829 54.000 -0.001 0.000 0.790 37 D CB 2.480 43.426 40.800 0.243 0.000 1.480 37 D HN 0.028 nan 8.370 nan 0.000 0.442 38 S N 0.446 116.037 115.700 -0.181 0.000 2.511 38 S HA 0.261 4.730 4.470 -0.001 0.000 0.283 38 S C 0.547 174.894 174.600 -0.422 0.000 1.078 38 S CA 0.165 58.134 58.200 -0.385 0.000 0.994 38 S CB 0.251 63.304 63.200 -0.244 0.000 1.171 38 S HN 0.446 nan 8.310 nan 0.000 0.444 39 S N 4.591 119.872 115.700 -0.699 0.000 2.447 39 S HA -0.039 4.430 4.470 -0.001 0.000 0.233 39 S C 1.656 176.111 174.600 -0.240 0.000 1.006 39 S CA 0.331 58.352 58.200 -0.298 0.000 0.957 39 S CB -0.264 62.888 63.200 -0.081 0.000 0.773 39 S HN 0.761 nan 8.310 nan 0.000 0.507 40 R N 1.425 121.664 120.500 -0.435 0.000 2.075 40 R HA -0.007 4.333 4.340 -0.001 0.000 0.232 40 R C 1.671 177.820 176.300 -0.253 0.000 1.126 40 R CA 1.510 57.304 56.100 -0.509 0.000 0.963 40 R CB -0.428 29.611 30.300 -0.436 0.000 0.858 40 R HN 0.437 nan 8.270 nan 0.000 0.435 41 D N 0.446 120.735 120.400 -0.186 0.000 2.178 41 D HA -0.114 4.525 4.640 -0.001 0.000 0.202 41 D C 1.723 177.981 176.300 -0.069 0.000 0.974 41 D CA 1.091 55.025 54.000 -0.110 0.000 0.841 41 D CB -0.056 40.689 40.800 -0.092 0.000 0.953 41 D HN 0.198 nan 8.370 nan 0.000 0.478 42 R N 0.318 120.782 120.500 -0.061 0.000 2.299 42 R HA -0.004 4.335 4.340 -0.001 0.000 0.197 42 R C 0.358 176.672 176.300 0.023 0.000 0.971 42 R CA 0.135 56.230 56.100 -0.007 0.000 1.030 42 R CB -0.227 30.083 30.300 0.015 0.000 0.932 42 R HN 0.064 nan 8.270 nan 0.000 0.477 43 N N 0.928 119.633 118.700 0.008 0.000 2.727 43 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 43 N C -1.307 174.296 175.510 0.154 0.000 1.048 43 N CA 0.913 54.001 53.050 0.063 0.000 0.714 43 N CB -0.447 38.060 38.487 0.034 0.000 0.959 43 N HN 0.022 nan 8.380 nan 0.000 0.544 44 K N -0.102 120.439 120.400 0.236 0.000 2.581 44 K HA 0.548 4.867 4.320 -0.001 0.000 0.249 44 K C -2.964 173.800 176.600 0.274 0.000 0.966 44 K CA -1.905 54.505 56.287 0.205 0.000 0.811 44 K CB 1.625 34.208 32.500 0.139 0.000 1.223 44 K HN -0.103 nan 8.250 nan 0.000 0.438 45 P HA 0.188 nan 4.420 nan 0.000 0.271 45 P C -1.057 176.393 177.300 0.250 0.000 1.218 45 P CA -0.251 62.857 63.100 0.014 0.000 0.780 45 P CB 0.327 31.893 31.700 -0.223 0.000 0.901 46 F N 2.753 122.844 119.950 0.235 0.000 2.399 46 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 46 F C 0.108 176.078 175.800 0.283 0.000 1.097 46 F CA -0.378 57.817 58.000 0.324 0.000 1.076 46 F CB 1.020 40.368 39.000 0.579 0.000 1.162 46 F HN 0.093 nan 8.300 nan 0.000 0.495 47 K N 6.666 126.741 120.400 -0.543 0.000 2.371 47 K HA 0.532 4.852 4.320 -0.001 0.000 0.251 47 K C -1.678 174.579 176.600 -0.572 0.000 0.934 47 K CA -0.775 55.255 56.287 -0.428 0.000 0.798 47 K CB 2.560 34.918 32.500 -0.237 0.000 1.204 47 K HN 0.609 nan 8.250 nan 0.000 0.427 48 F N -0.764 118.948 119.950 -0.398 0.000 2.641 48 F HA 0.465 4.992 4.527 -0.000 0.000 0.308 48 F C -1.134 174.614 175.800 -0.087 0.000 1.105 48 F CA -1.312 56.544 58.000 -0.240 0.000 0.964 48 F CB 1.341 40.268 39.000 -0.121 0.000 1.294 48 F HN 0.396 nan 8.300 nan 0.000 0.442 49 M N 4.813 124.433 119.600 0.033 0.000 2.120 49 M HA 0.442 4.921 4.480 -0.001 0.000 0.354 49 M C -1.135 175.234 176.300 0.116 0.000 1.287 49 M CA -1.026 54.254 55.300 -0.034 0.000 1.103 49 M CB 0.984 33.583 32.600 -0.001 0.000 1.623 49 M HN 0.842 nan 8.290 nan 0.000 0.471 50 L N 6.362 127.595 121.223 0.016 0.000 2.499 50 L HA 0.311 4.651 4.340 -0.001 0.000 0.273 50 L C 0.978 177.919 176.870 0.117 0.000 1.195 50 L CA 1.983 56.916 54.840 0.155 0.000 0.882 50 L CB 0.574 42.676 42.059 0.073 0.000 1.133 50 L HN 0.999 nan 8.230 nan 0.000 0.483 51 G N 3.038 111.921 108.800 0.139 0.000 2.234 51 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.235 51 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.235 51 G C 0.918 175.858 174.900 0.067 0.000 0.997 51 G CA 0.161 45.309 45.100 0.081 0.000 0.623 51 G HN 0.520 nan 8.290 nan 0.000 0.514 52 K N 1.109 121.560 120.400 0.086 0.000 2.504 52 K HA 0.237 4.556 4.320 -0.001 0.000 0.199 52 K C 1.287 177.919 176.600 0.054 0.000 1.028 52 K CA 0.509 56.834 56.287 0.063 0.000 1.164 52 K CB -0.139 32.400 32.500 0.065 0.000 0.877 52 K HN 0.755 nan 8.250 nan 0.000 0.508 53 Q N 0.236 120.066 119.800 0.049 0.000 2.437 53 Q HA -0.232 4.108 4.340 -0.001 0.000 0.274 53 Q C 0.155 176.157 176.000 0.004 0.000 1.165 53 Q CA 1.225 57.035 55.803 0.012 0.000 0.925 53 Q CB -1.408 27.327 28.738 -0.005 0.000 1.327 53 Q HN 0.602 nan 8.270 nan 0.000 0.505 54 E N -0.821 119.399 120.200 0.033 0.000 2.465 54 E HA 0.183 4.533 4.350 -0.001 0.000 0.191 54 E C 0.696 177.277 176.600 -0.031 0.000 1.053 54 E CA 0.596 57.015 56.400 0.032 0.000 0.869 54 E CB 0.389 30.142 29.700 0.089 0.000 0.977 54 E HN 0.318 nan 8.360 nan 0.000 0.483 55 V N -1.559 118.272 119.914 -0.138 0.000 3.181 55 V HA 0.486 4.606 4.120 -0.001 0.000 0.308 55 V C 0.192 176.100 176.094 -0.310 0.000 1.214 55 V CA -1.630 60.467 62.300 -0.338 0.000 1.053 55 V CB 1.471 32.933 31.823 -0.602 0.000 1.069 55 V HN 0.199 nan 8.190 nan 0.000 0.441 56 I N -0.948 119.352 120.570 -0.450 0.000 2.892 56 I HA 0.344 4.514 4.170 -0.001 0.000 0.287 56 I C 1.738 177.738 176.117 -0.194 0.000 1.205 56 I CA -0.070 61.007 61.300 -0.372 0.000 1.409 56 I CB 0.403 38.078 38.000 -0.542 0.000 1.367 56 I HN 0.944 nan 8.210 nan 0.000 0.597 57 R N 3.636 124.043 120.500 -0.154 0.000 2.103 57 R HA -0.153 4.187 4.340 -0.001 0.000 0.242 57 R C 2.031 178.354 176.300 0.038 0.000 1.142 57 R CA 2.199 58.237 56.100 -0.104 0.000 0.960 57 R CB -0.951 29.196 30.300 -0.255 0.000 0.858 57 R HN 1.025 nan 8.270 nan 0.000 0.439 58 G N -0.335 108.551 108.800 0.144 0.000 2.475 58 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 58 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 58 G C 0.726 175.759 174.900 0.222 0.000 1.125 58 G CA 0.775 46.038 45.100 0.272 0.000 0.755 58 G HN 0.420 nan 8.290 nan 0.000 0.565 59 W N 0.761 121.964 121.300 -0.161 0.000 2.443 59 W HA 0.208 4.868 4.660 -0.000 0.000 0.296 59 W C 2.592 179.066 176.519 -0.076 0.000 1.202 59 W CA 0.680 57.896 57.345 -0.215 0.000 1.312 59 W CB -0.239 28.942 29.460 -0.465 0.000 1.120 59 W HN 0.283 nan 8.180 nan 0.000 0.536 60 E N -0.185 120.110 120.200 0.159 0.000 2.204 60 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 60 E C 1.629 178.313 176.600 0.140 0.000 0.989 60 E CA 1.214 57.714 56.400 0.167 0.000 0.824 60 E CB -0.038 29.727 29.700 0.110 0.000 0.756 60 E HN 0.464 nan 8.360 nan 0.000 0.477 61 E N -0.537 119.739 120.200 0.127 0.000 2.216 61 E HA -0.003 4.347 4.350 -0.001 0.000 0.192 61 E C 2.059 178.724 176.600 0.108 0.000 0.973 61 E CA 0.449 56.922 56.400 0.122 0.000 0.851 61 E CB 0.233 30.029 29.700 0.160 0.000 0.804 61 E HN 0.203 nan 8.360 nan 0.000 0.477 62 G N 0.981 109.838 108.800 0.094 0.000 2.395 62 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.214 62 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.214 62 G C 1.664 176.580 174.900 0.027 0.000 1.177 62 G CA 0.245 45.373 45.100 0.048 0.000 0.794 62 G HN 0.075 nan 8.290 nan 0.000 0.532 63 V N 1.586 121.507 119.914 0.012 0.000 2.913 63 V HA -0.014 4.105 4.120 -0.001 0.000 0.260 63 V C 3.057 179.204 176.094 0.089 0.000 1.098 63 V CA 1.523 63.837 62.300 0.024 0.000 1.121 63 V CB -0.330 31.542 31.823 0.082 0.000 0.714 63 V HN 0.442 nan 8.190 nan 0.000 0.487 64 A N -0.779 122.111 122.820 0.116 0.000 2.206 64 A HA -0.093 4.226 4.320 -0.001 0.000 0.211 64 A C 1.924 179.620 177.584 0.186 0.000 1.158 64 A CA 0.755 52.873 52.037 0.135 0.000 0.761 64 A CB -0.206 18.861 19.000 0.111 0.000 0.801 64 A HN 0.637 nan 8.150 nan 0.000 0.473 65 Q N -1.058 118.848 119.800 0.178 0.000 2.219 65 Q HA 0.371 4.711 4.340 -0.001 0.000 0.209 65 Q C -0.145 176.048 176.000 0.322 0.000 0.854 65 Q CA -0.134 55.809 55.803 0.234 0.000 0.960 65 Q CB 0.498 29.309 28.738 0.122 0.000 1.116 65 Q HN 0.601 nan 8.270 nan 0.000 0.500 66 M N 0.520 120.238 119.600 0.197 0.000 2.528 66 M HA 0.344 4.824 4.480 -0.001 0.000 0.318 66 M C -0.137 176.041 176.300 -0.204 0.000 1.195 66 M CA -0.578 54.737 55.300 0.025 0.000 1.000 66 M CB 1.953 34.537 32.600 -0.026 0.000 1.615 66 M HN -0.046 nan 8.290 nan 0.000 0.469 67 S N 0.169 115.623 115.700 -0.409 0.000 2.648 67 S HA 0.653 5.123 4.470 -0.001 0.000 0.305 67 S C -0.430 173.983 174.600 -0.313 0.000 1.094 67 S CA -1.089 56.729 58.200 -0.636 0.000 0.983 67 S CB 1.269 63.914 63.200 -0.925 0.000 1.101 67 S HN 0.452 nan 8.310 nan 0.000 0.514 68 V N 2.018 121.774 119.914 -0.264 0.000 2.584 68 V HA 0.395 4.514 4.120 -0.001 0.000 0.303 68 V C 1.722 177.738 176.094 -0.130 0.000 1.035 68 V CA 1.501 63.705 62.300 -0.161 0.000 1.172 68 V CB -0.510 31.235 31.823 -0.131 0.000 0.896 68 V HN 1.600 nan 8.190 nan 0.000 0.486 69 G N 3.015 111.758 108.800 -0.094 0.000 2.241 69 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 69 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 69 G C 0.340 175.205 174.900 -0.059 0.000 0.998 69 G CA 0.369 45.429 45.100 -0.067 0.000 0.621 69 G HN 0.812 nan 8.290 nan 0.000 0.519 70 Q N 0.431 120.184 119.800 -0.079 0.000 2.352 70 Q HA 0.524 4.864 4.340 -0.001 0.000 0.260 70 Q C 0.263 176.242 176.000 -0.036 0.000 0.976 70 Q CA -0.349 55.418 55.803 -0.060 0.000 0.881 70 Q CB 0.398 29.088 28.738 -0.081 0.000 1.235 70 Q HN 0.473 nan 8.270 nan 0.000 0.419 71 R N 1.996 122.486 120.500 -0.018 0.000 2.393 71 R HA 0.704 5.044 4.340 -0.001 0.000 0.315 71 R C -1.848 174.452 176.300 -0.000 0.000 0.952 71 R CA -0.124 55.975 56.100 -0.002 0.000 0.842 71 R CB 1.474 31.780 30.300 0.010 0.000 1.163 71 R HN 0.640 nan 8.270 nan 0.000 0.450 72 A N 3.639 126.459 122.820 0.001 0.000 2.527 72 A HA 0.529 4.849 4.320 -0.001 0.000 0.293 72 A C -1.503 176.096 177.584 0.024 0.000 1.117 72 A CA -0.899 51.142 52.037 0.007 0.000 0.723 72 A CB 1.659 20.658 19.000 -0.002 0.000 1.313 72 A HN 0.660 nan 8.150 nan 0.000 0.411 73 K N 1.323 121.744 120.400 0.034 0.000 2.339 73 K HA 0.646 4.966 4.320 -0.001 0.000 0.264 73 K C -1.587 175.054 176.600 0.068 0.000 0.986 73 K CA -0.310 56.012 56.287 0.057 0.000 0.866 73 K CB 0.583 33.110 32.500 0.045 0.000 1.103 73 K HN 0.624 nan 8.250 nan 0.000 0.441 74 L N 3.349 124.640 121.223 0.113 0.000 2.295 74 L HA 0.378 4.717 4.340 -0.001 0.000 0.285 74 L C -0.243 176.734 176.870 0.177 0.000 1.035 74 L CA -0.711 54.206 54.840 0.127 0.000 0.806 74 L CB 2.001 44.133 42.059 0.122 0.000 1.214 74 L HN 0.623 nan 8.230 nan 0.000 0.426 75 T N 4.596 119.223 114.554 0.122 0.000 2.809 75 T HA 0.589 4.939 4.350 -0.001 0.000 0.296 75 T C -0.199 174.560 174.700 0.098 0.000 1.015 75 T CA -0.229 61.936 62.100 0.109 0.000 0.954 75 T CB 0.499 69.402 68.868 0.058 0.000 0.950 75 T HN 0.270 nan 8.240 nan 0.000 0.450 76 I N 3.036 123.700 120.570 0.156 0.000 2.406 76 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 76 I C 0.792 176.963 176.117 0.090 0.000 0.999 76 I CA -0.982 60.393 61.300 0.125 0.000 1.124 76 I CB 1.824 39.980 38.000 0.259 0.000 1.289 76 I HN 0.564 nan 8.210 nan 0.000 0.441 77 S N 5.076 120.769 115.700 -0.012 0.000 2.585 77 S HA 0.301 4.770 4.470 -0.001 0.000 0.273 77 S C -1.885 172.776 174.600 0.101 0.000 1.339 77 S CA -0.964 57.245 58.200 0.016 0.000 1.028 77 S CB 1.120 64.279 63.200 -0.068 0.000 0.906 77 S HN 0.400 nan 8.310 nan 0.000 0.528 78 P HA -0.243 nan 4.420 nan 0.000 0.217 78 P C 1.113 178.491 177.300 0.131 0.000 1.158 78 P CA 1.873 65.048 63.100 0.125 0.000 0.887 78 P CB -0.172 31.616 31.700 0.147 0.000 0.792 79 D N -2.200 118.309 120.400 0.181 0.000 2.265 79 D HA -0.202 4.437 4.640 -0.001 0.000 0.208 79 D C 1.060 177.501 176.300 0.236 0.000 0.977 79 D CA 1.375 55.498 54.000 0.204 0.000 0.871 79 D CB -1.016 39.926 40.800 0.236 0.000 0.925 79 D HN 0.276 nan 8.370 nan 0.000 0.485 80 Y N 0.282 120.572 120.300 -0.017 0.000 2.458 80 Y HA 0.540 5.090 4.550 -0.001 0.000 0.256 80 Y C 1.705 177.536 175.900 -0.115 0.000 1.159 80 Y CA -0.478 57.597 58.100 -0.042 0.000 1.261 80 Y CB 0.411 38.871 38.460 -0.000 0.000 1.119 80 Y HN 0.150 nan 8.280 nan 0.000 0.524 81 A N -1.324 121.492 122.820 -0.006 0.000 2.611 81 A HA 0.314 4.634 4.320 -0.001 0.000 0.208 81 A C 0.118 177.395 177.584 -0.511 0.000 1.958 81 A CA -0.035 51.829 52.037 -0.289 0.000 1.718 81 A CB -0.339 18.628 19.000 -0.055 0.000 1.357 81 A HN 0.152 nan 8.150 nan 0.000 0.428 82 Y N 0.873 121.185 120.300 0.020 0.000 2.607 82 Y HA 0.434 4.984 4.550 -0.000 0.000 0.266 82 Y C 1.572 177.446 175.900 -0.043 0.000 1.178 82 Y CA 0.185 58.274 58.100 -0.019 0.000 1.226 82 Y CB 0.006 38.447 38.460 -0.031 0.000 1.144 82 Y HN 0.949 nan 8.280 nan 0.000 0.528 83 G N 1.318 110.144 108.800 0.043 0.000 2.569 83 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.259 83 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.259 83 G C 1.151 175.959 174.900 -0.153 0.000 1.263 83 G CA 0.134 45.224 45.100 -0.016 0.000 0.928 83 G HN 0.497 nan 8.290 nan 0.000 0.572 84 A N -1.688 120.998 122.820 -0.222 0.000 1.930 84 A HA 0.263 4.583 4.320 -0.001 0.000 0.215 84 A C 2.656 180.044 177.584 -0.326 0.000 1.176 84 A CA 3.092 54.824 52.037 -0.508 0.000 0.632 84 A CB -0.860 18.012 19.000 -0.213 0.000 0.819 84 A HN 2.190 nan 8.150 nan 0.000 0.445 85 T N -3.260 111.202 114.554 -0.152 0.000 3.023 85 T HA 0.367 4.717 4.350 -0.001 0.000 0.266 85 T C 1.507 176.154 174.700 -0.089 0.000 1.093 85 T CA 1.189 63.228 62.100 -0.102 0.000 1.129 85 T CB -0.766 68.061 68.868 -0.069 0.000 0.899 85 T HN 1.688 nan 8.240 nan 0.000 0.491 86 G N 1.609 110.377 108.800 -0.054 0.000 2.574 86 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.282 86 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.282 86 G C -0.136 174.742 174.900 -0.037 0.000 1.257 86 G CA 0.463 45.555 45.100 -0.014 0.000 0.956 86 G HN 1.068 nan 8.290 nan 0.000 0.560 87 H N 0.847 119.785 119.070 -0.219 0.000 2.651 87 H HA 0.536 5.092 4.556 -0.000 0.000 0.252 87 H C -2.570 172.638 175.328 -0.201 0.000 1.365 87 H CA -1.384 54.514 56.048 -0.251 0.000 1.539 87 H CB 1.112 30.616 29.762 -0.431 0.000 1.621 87 H HN 0.405 nan 8.280 nan 0.000 0.526 88 P HA -0.045 nan 4.420 nan 0.000 0.261 88 P C 0.987 178.271 177.300 -0.026 0.000 1.158 88 P CA 2.421 65.464 63.100 -0.094 0.000 0.758 88 P CB 0.625 32.251 31.700 -0.124 0.000 0.763 89 G N 2.257 111.045 108.800 -0.021 0.000 2.284 89 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.230 89 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.230 89 G C 0.691 175.578 174.900 -0.022 0.000 1.021 89 G CA 0.342 45.439 45.100 -0.006 0.000 0.619 89 G HN 0.498 nan 8.290 nan 0.000 0.510 90 I N -0.486 120.060 120.570 -0.040 0.000 3.739 90 I HA 0.416 4.586 4.170 -0.001 0.000 0.272 90 I C 0.414 176.369 176.117 -0.269 0.000 1.167 90 I CA 0.146 61.350 61.300 -0.159 0.000 1.386 90 I CB 0.485 38.324 38.000 -0.270 0.000 1.490 90 I HN 0.022 nan 8.210 nan 0.000 0.452 91 I N 2.440 122.845 120.570 -0.276 0.000 2.382 91 I HA 0.353 4.522 4.170 -0.001 0.000 0.286 91 I C -2.517 173.511 176.117 -0.149 0.000 1.002 91 I CA -1.844 59.272 61.300 -0.306 0.000 1.135 91 I CB 1.430 39.159 38.000 -0.452 0.000 1.288 91 I HN -0.204 nan 8.210 nan 0.000 0.448 92 P HA 0.132 nan 4.420 nan 0.000 0.269 92 P C -2.500 174.778 177.300 -0.037 0.000 1.217 92 P CA -0.849 62.221 63.100 -0.050 0.000 0.783 92 P CB -0.108 31.578 31.700 -0.023 0.000 0.898 93 P HA 0.045 nan 4.420 nan 0.000 0.271 93 P C -0.363 176.926 177.300 -0.019 0.000 1.218 93 P CA 0.446 63.485 63.100 -0.101 0.000 0.780 93 P CB 0.009 31.665 31.700 -0.073 0.000 0.901 94 H N -1.599 117.494 119.070 0.037 0.000 2.741 94 H HA -0.189 4.367 4.556 -0.001 0.000 0.305 94 H C 0.040 175.394 175.328 0.043 0.000 1.169 94 H CA 0.731 56.803 56.048 0.040 0.000 1.144 94 H CB -1.766 28.013 29.762 0.028 0.000 1.397 94 H HN 0.502 nan 8.280 nan 0.000 0.409 95 A N 0.963 123.847 122.820 0.106 0.000 2.301 95 A HA 0.478 4.797 4.320 -0.001 0.000 0.298 95 A C 0.665 178.317 177.584 0.112 0.000 1.185 95 A CA -0.232 51.861 52.037 0.093 0.000 0.830 95 A CB 0.738 19.768 19.000 0.050 0.000 1.112 95 A HN 0.226 nan 8.150 nan 0.000 0.508 96 T N 3.855 118.470 114.554 0.102 0.000 2.728 96 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 96 T C -0.036 174.739 174.700 0.125 0.000 0.940 96 T CA 0.152 62.315 62.100 0.106 0.000 1.013 96 T CB -0.174 68.740 68.868 0.076 0.000 0.912 96 T HN 0.438 nan 8.240 nan 0.000 0.484 97 L N 3.257 124.589 121.223 0.181 0.000 2.334 97 L HA 0.719 5.058 4.340 -0.001 0.000 0.275 97 L C -0.350 176.606 176.870 0.143 0.000 1.036 97 L CA -1.175 53.775 54.840 0.185 0.000 0.807 97 L CB 1.466 43.726 42.059 0.335 0.000 1.231 97 L HN 0.261 nan 8.230 nan 0.000 0.438 98 V N 2.223 122.121 119.914 -0.027 0.000 2.444 98 V HA 0.443 4.563 4.120 -0.001 0.000 0.294 98 V C -0.711 175.282 176.094 -0.168 0.000 1.022 98 V CA -0.365 61.937 62.300 0.003 0.000 0.850 98 V CB 1.488 33.310 31.823 -0.002 0.000 0.992 98 V HN 0.382 nan 8.190 nan 0.000 0.426 99 F N 2.311 122.335 119.950 0.124 0.000 2.495 99 F HA 0.488 5.015 4.527 -0.001 0.000 0.327 99 F C 0.225 176.067 175.800 0.069 0.000 1.103 99 F CA -0.631 57.450 58.000 0.135 0.000 0.949 99 F CB 1.828 40.981 39.000 0.255 0.000 1.142 99 F HN 0.398 nan 8.300 nan 0.000 0.457 100 D N 3.451 123.994 120.400 0.238 0.000 2.473 100 D HA 0.357 4.997 4.640 -0.001 0.000 0.226 100 D C -1.257 175.147 176.300 0.174 0.000 1.089 100 D CA -0.015 54.067 54.000 0.137 0.000 0.883 100 D CB 1.086 41.929 40.800 0.071 0.000 1.029 100 D HN 0.185 nan 8.370 nan 0.000 0.517 101 V N 3.746 123.721 119.914 0.102 0.000 2.459 101 V HA 0.375 4.495 4.120 -0.001 0.000 0.295 101 V C 0.169 176.277 176.094 0.024 0.000 1.029 101 V CA -0.830 61.495 62.300 0.042 0.000 0.874 101 V CB 1.847 33.556 31.823 -0.190 0.000 0.985 101 V HN 0.452 nan 8.190 nan 0.000 0.438 102 E N 3.502 123.742 120.200 0.067 0.000 2.191 102 E HA 0.428 4.778 4.350 -0.001 0.000 0.263 102 E C -1.478 175.138 176.600 0.027 0.000 0.881 102 E CA -0.928 55.500 56.400 0.046 0.000 0.757 102 E CB 1.844 31.593 29.700 0.082 0.000 1.147 102 E HN 0.571 nan 8.360 nan 0.000 0.414 103 L N 6.668 127.880 121.223 -0.019 0.000 2.295 103 L HA 0.197 4.537 4.340 -0.001 0.000 0.288 103 L C 0.201 177.042 176.870 -0.048 0.000 1.079 103 L CA 0.362 55.177 54.840 -0.041 0.000 0.830 103 L CB 0.376 42.392 42.059 -0.072 0.000 1.200 103 L HN 0.827 nan 8.230 nan 0.000 0.438 104 L N 4.720 125.915 121.223 -0.047 0.000 2.179 104 L HA 0.073 4.412 4.340 -0.001 0.000 0.208 104 L C 0.786 177.616 176.870 -0.068 0.000 1.096 104 L CA 0.660 55.466 54.840 -0.058 0.000 0.779 104 L CB -0.423 41.589 42.059 -0.079 0.000 0.922 104 L HN 0.745 nan 8.230 nan 0.000 0.443 105 K N -1.219 119.133 120.400 -0.080 0.000 2.842 105 K HA 0.460 4.779 4.320 -0.001 0.000 0.293 105 K C -1.615 174.925 176.600 -0.100 0.000 1.068 105 K CA -0.870 55.367 56.287 -0.083 0.000 0.827 105 K CB 1.095 33.552 32.500 -0.072 0.000 1.524 105 K HN -0.173 nan 8.250 nan 0.000 0.368 106 L N 0.485 121.652 121.223 -0.095 0.000 2.388 106 L HA 0.579 4.918 4.340 -0.001 0.000 0.264 106 L C -0.646 176.168 176.870 -0.092 0.000 0.998 106 L CA -0.803 53.972 54.840 -0.108 0.000 0.817 106 L CB 2.302 44.304 42.059 -0.094 0.000 1.338 106 L HN 0.746 nan 8.230 nan 0.000 0.414 107 E N 0.000 120.139 120.200 -0.102 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 107 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440