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 2avs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.114 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.669 120.478 119.800 0.015 0.000 2.290 2 Q HA 0.665 5.006 4.340 0.001 0.000 0.259 2 Q C -1.004 175.010 176.000 0.022 0.000 0.941 2 Q CA -0.547 55.265 55.803 0.016 0.000 0.912 2 Q CB 0.721 29.474 28.738 0.024 0.000 1.244 2 Q HN 0.366 nan 8.270 nan 0.000 0.441 3 I N 4.149 124.728 120.570 0.015 0.000 2.382 3 I HA 0.269 4.440 4.170 0.001 0.000 0.286 3 I C 0.396 176.523 176.117 0.017 0.000 1.002 3 I CA -0.732 60.580 61.300 0.019 0.000 1.135 3 I CB 1.794 39.797 38.000 0.004 0.000 1.288 3 I HN 0.715 nan 8.210 nan 0.000 0.448 4 T N 3.466 118.048 114.554 0.046 0.000 2.788 4 T HA 0.508 4.859 4.350 0.001 0.000 0.280 4 T C 0.397 175.075 174.700 -0.037 0.000 0.984 4 T CA -0.513 61.603 62.100 0.027 0.000 0.972 4 T CB 1.299 70.272 68.868 0.175 0.000 1.039 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.584 120.505 121.223 -0.223 0.000 3.168 5 L HA 0.341 4.682 4.340 0.001 0.000 0.277 5 L C 0.960 177.667 176.870 -0.272 0.000 1.245 5 L CA -0.565 54.135 54.840 -0.233 0.000 1.035 5 L CB -0.062 41.841 42.059 -0.260 0.000 1.399 5 L HN 0.755 nan 8.230 nan 0.000 0.580 6 W N 1.730 123.026 121.300 -0.006 0.000 2.425 6 W HA -0.073 4.589 4.660 0.002 0.000 0.277 6 W C 1.298 177.812 176.519 -0.008 0.000 1.231 6 W CA 0.359 57.700 57.345 -0.007 0.000 1.248 6 W CB 0.094 29.551 29.460 -0.005 0.000 1.117 6 W HN 0.101 nan 8.180 nan 0.000 0.568 7 K N -0.044 120.458 120.400 0.170 0.000 2.352 7 K HA 0.546 4.867 4.320 0.001 0.000 0.240 7 K C -0.192 176.430 176.600 0.038 0.000 1.017 7 K CA -1.048 55.295 56.287 0.093 0.000 0.851 7 K CB 1.077 33.629 32.500 0.087 0.000 1.261 7 K HN -0.259 nan 8.250 nan 0.000 0.451 8 R N 1.314 121.827 120.500 0.022 0.000 2.585 8 R HA 0.050 4.391 4.340 0.001 0.000 0.275 8 R C -1.914 174.389 176.300 0.004 0.000 1.018 8 R CA -1.129 54.972 56.100 0.002 0.000 1.072 8 R CB -0.016 30.284 30.300 -0.000 0.000 0.953 8 R HN 0.481 nan 8.270 nan 0.000 0.419 9 P HA 0.074 nan 4.420 nan 0.000 0.238 9 P C -0.700 176.597 177.300 -0.005 0.000 1.794 9 P CA 0.199 63.295 63.100 -0.005 0.000 1.088 9 P CB 0.113 31.803 31.700 -0.018 0.000 1.923 10 L N 3.130 124.354 121.223 0.002 0.000 2.312 10 L HA 0.512 4.853 4.340 0.001 0.000 0.281 10 L C 0.911 177.784 176.870 0.005 0.000 1.070 10 L CA -0.793 54.048 54.840 0.002 0.000 0.805 10 L CB 1.563 43.625 42.059 0.004 0.000 1.174 10 L HN 0.117 nan 8.230 nan 0.000 0.434 11 V N -0.791 119.125 119.914 0.003 0.000 3.160 11 V HA 0.611 4.731 4.120 0.001 0.000 0.310 11 V C -0.158 175.940 176.094 0.007 0.000 1.181 11 V CA -0.679 61.626 62.300 0.008 0.000 1.047 11 V CB 1.925 33.754 31.823 0.009 0.000 1.068 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.741 118.302 114.554 0.012 0.000 2.856 12 T HA 0.680 5.031 4.350 0.001 0.000 0.292 12 T C 0.020 174.726 174.700 0.011 0.000 0.980 12 T CA 0.072 62.177 62.100 0.009 0.000 1.091 12 T CB 0.626 69.499 68.868 0.009 0.000 0.936 12 T HN 0.937 nan 8.240 nan 0.000 0.503 13 I N -0.320 120.252 120.570 0.004 0.000 2.910 13 I HA 0.772 4.943 4.170 0.001 0.000 0.310 13 I C -0.570 175.546 176.117 -0.002 0.000 1.043 13 I CA -1.257 60.045 61.300 0.004 0.000 1.053 13 I CB 2.041 40.040 38.000 -0.002 0.000 1.242 13 I HN 0.346 nan 8.210 nan 0.000 0.452 14 K N 4.565 124.963 120.400 -0.003 0.000 2.413 14 K HA 0.667 4.987 4.320 0.001 0.000 0.257 14 K C -1.756 174.835 176.600 -0.016 0.000 0.946 14 K CA -0.662 55.620 56.287 -0.009 0.000 0.823 14 K CB 2.042 34.538 32.500 -0.006 0.000 1.109 14 K HN 0.792 nan 8.250 nan 0.000 0.427 15 I N 2.712 123.266 120.570 -0.028 0.000 2.571 15 I HA 0.345 4.516 4.170 0.001 0.000 0.289 15 I C 0.459 176.545 176.117 -0.052 0.000 1.115 15 I CA 0.086 61.360 61.300 -0.043 0.000 1.045 15 I CB 1.717 39.683 38.000 -0.056 0.000 1.238 15 I HN 0.878 nan 8.210 nan 0.000 0.424 16 G N 4.505 113.272 108.800 -0.054 0.000 2.233 16 G HA2 -0.194 3.767 3.960 0.001 0.000 0.270 16 G HA3 -0.194 3.767 3.960 0.001 0.000 0.270 16 G C 1.064 175.944 174.900 -0.032 0.000 1.011 16 G CA 0.533 45.603 45.100 -0.051 0.000 0.762 16 G HN 2.061 nan 8.290 nan 0.000 0.511 17 G N -1.692 107.093 108.800 -0.025 0.000 2.176 17 G HA2 -0.217 3.743 3.960 0.001 0.000 0.253 17 G HA3 -0.217 3.743 3.960 0.001 0.000 0.253 17 G C 0.181 175.071 174.900 -0.017 0.000 0.979 17 G CA 1.354 46.444 45.100 -0.017 0.000 0.641 17 G HN 1.511 nan 8.290 nan 0.000 0.530 18 Q N -0.035 119.752 119.800 -0.023 0.000 2.309 18 Q HA 0.716 5.057 4.340 0.001 0.000 0.264 18 Q C 0.150 176.138 176.000 -0.019 0.000 1.008 18 Q CA -0.966 54.824 55.803 -0.021 0.000 0.853 18 Q CB 0.966 29.687 28.738 -0.028 0.000 1.314 18 Q HN 0.327 nan 8.270 nan 0.000 0.448 19 L N 3.381 124.595 121.223 -0.014 0.000 2.349 19 L HA 0.473 4.813 4.340 0.001 0.000 0.275 19 L C -0.170 176.691 176.870 -0.014 0.000 1.115 19 L CA -0.059 54.774 54.840 -0.011 0.000 0.820 19 L CB 0.820 42.875 42.059 -0.007 0.000 1.135 19 L HN 0.611 nan 8.230 nan 0.000 0.445 20 K N 1.893 122.285 120.400 -0.013 0.000 2.509 20 K HA 0.379 4.700 4.320 0.001 0.000 0.266 20 K C -1.247 175.348 176.600 -0.009 0.000 0.987 20 K CA -0.890 55.389 56.287 -0.014 0.000 0.868 20 K CB 2.738 35.226 32.500 -0.020 0.000 1.421 20 K HN 0.468 nan 8.250 nan 0.000 0.444 21 E N 0.932 121.126 120.200 -0.009 0.000 2.216 21 E HA 0.583 4.934 4.350 0.001 0.000 0.279 21 E C -1.561 175.034 176.600 -0.008 0.000 0.997 21 E CA -0.557 55.840 56.400 -0.006 0.000 0.817 21 E CB 1.434 31.131 29.700 -0.004 0.000 1.096 21 E HN 0.626 nan 8.360 nan 0.000 0.393 22 A N 3.800 126.616 122.820 -0.007 0.000 2.556 22 A HA 0.498 4.819 4.320 0.001 0.000 0.294 22 A C -1.777 175.802 177.584 -0.009 0.000 1.091 22 A CA -0.786 51.246 52.037 -0.009 0.000 0.704 22 A CB 1.368 20.361 19.000 -0.010 0.000 1.300 22 A HN 0.558 nan 8.150 nan 0.000 0.406 23 L N 1.490 122.706 121.223 -0.012 0.000 2.275 23 L HA 0.548 4.889 4.340 0.001 0.000 0.288 23 L C -0.773 176.087 176.870 -0.016 0.000 1.046 23 L CA -0.227 54.604 54.840 -0.014 0.000 0.805 23 L CB 0.608 42.657 42.059 -0.016 0.000 1.193 23 L HN 0.573 nan 8.230 nan 0.000 0.426 24 L N 5.137 126.349 121.223 -0.018 0.000 2.385 24 L HA 0.280 4.621 4.340 0.001 0.000 0.281 24 L C -0.418 176.436 176.870 -0.025 0.000 1.106 24 L CA -0.015 54.811 54.840 -0.022 0.000 0.856 24 L CB 0.326 42.370 42.059 -0.025 0.000 1.186 24 L HN 0.600 nan 8.230 nan 0.000 0.453 25 D N 1.983 122.369 120.400 -0.024 0.000 2.408 25 D HA 0.098 4.739 4.640 0.001 0.000 0.261 25 D C 1.169 177.453 176.300 -0.026 0.000 1.190 25 D CA -0.375 53.609 54.000 -0.027 0.000 0.910 25 D CB 1.375 42.160 40.800 -0.025 0.000 1.097 25 D HN 0.578 nan 8.370 nan 0.000 0.522 26 T N -0.420 114.117 114.554 -0.028 0.000 3.007 26 T HA 0.006 4.357 4.350 0.001 0.000 0.270 26 T C 1.737 176.422 174.700 -0.025 0.000 1.107 26 T CA 0.786 62.872 62.100 -0.024 0.000 1.118 26 T CB 0.047 68.901 68.868 -0.023 0.000 0.889 26 T HN 0.284 nan 8.240 nan 0.000 0.506 27 G N 0.734 109.516 108.800 -0.031 0.000 2.920 27 G HA2 0.472 4.433 3.960 0.001 0.000 0.208 27 G HA3 0.472 4.433 3.960 0.001 0.000 0.208 27 G C 0.481 175.363 174.900 -0.031 0.000 1.159 27 G CA 0.038 45.119 45.100 -0.032 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.487 123.291 122.820 -0.027 0.000 2.274 28 A HA 0.511 4.832 4.320 0.001 0.000 0.309 28 A C 0.761 178.335 177.584 -0.016 0.000 1.226 28 A CA -0.474 51.549 52.037 -0.024 0.000 0.853 28 A CB 0.764 19.751 19.000 -0.023 0.000 1.146 28 A HN 0.068 nan 8.150 nan 0.000 0.518 29 D N 1.002 121.394 120.400 -0.013 0.000 2.144 29 D HA -0.045 4.596 4.640 0.001 0.000 0.200 29 D C 0.004 176.306 176.300 0.002 0.000 0.978 29 D CA 1.500 55.498 54.000 -0.004 0.000 0.833 29 D CB 0.259 41.059 40.800 -0.000 0.000 0.961 29 D HN 0.619 nan 8.370 nan 0.000 0.470 30 D N -0.724 119.678 120.400 0.003 0.000 2.497 30 D HA 0.298 4.939 4.640 0.001 0.000 0.243 30 D C -0.394 175.911 176.300 0.007 0.000 1.039 30 D CA -0.359 53.648 54.000 0.011 0.000 1.052 30 D CB 1.482 42.294 40.800 0.020 0.000 1.344 30 D HN -0.288 nan 8.370 nan 0.000 0.553 31 T N 0.423 114.985 114.554 0.014 0.000 2.771 31 T HA 0.471 4.822 4.350 0.001 0.000 0.281 31 T C -0.690 174.018 174.700 0.013 0.000 0.982 31 T CA -0.533 61.573 62.100 0.009 0.000 0.978 31 T CB 1.179 70.054 68.868 0.012 0.000 0.930 31 T HN 0.108 nan 8.240 nan 0.000 0.447 32 V N 5.962 125.877 119.914 0.003 0.000 2.623 32 V HA 0.588 4.708 4.120 0.001 0.000 0.304 32 V C -1.463 174.625 176.094 -0.010 0.000 1.054 32 V CA -0.884 61.417 62.300 0.002 0.000 0.882 32 V CB 1.219 33.044 31.823 0.002 0.000 1.002 32 V HN 0.712 nan 8.190 nan 0.000 0.424 33 I N 4.628 125.188 120.570 -0.016 0.000 2.562 33 I HA 0.507 4.678 4.170 0.001 0.000 0.301 33 I C 0.591 176.688 176.117 -0.034 0.000 1.003 33 I CA -0.618 60.664 61.300 -0.030 0.000 1.127 33 I CB 1.882 39.854 38.000 -0.046 0.000 1.304 33 I HN 0.688 nan 8.210 nan 0.000 0.446 34 E N 3.166 123.346 120.200 -0.034 0.000 2.438 34 E HA -0.015 4.336 4.350 0.001 0.000 0.261 34 E C -0.237 176.336 176.600 -0.046 0.000 1.103 34 E CA -0.081 56.298 56.400 -0.035 0.000 0.959 34 E CB 0.399 30.082 29.700 -0.029 0.000 0.958 34 E HN 0.405 nan 8.360 nan 0.000 0.447 35 E N 1.692 121.865 120.200 -0.046 0.000 2.529 35 E HA -0.004 4.346 4.350 0.001 0.000 0.259 35 E C -0.014 176.552 176.600 -0.057 0.000 0.966 35 E CA 0.691 57.057 56.400 -0.057 0.000 0.937 35 E CB 0.141 29.811 29.700 -0.050 0.000 0.923 35 E HN 0.303 nan 8.360 nan 0.000 0.468 36 M N -0.914 118.643 119.600 -0.072 0.000 2.732 36 M HA 0.396 4.876 4.480 0.001 0.000 0.272 36 M C -1.209 175.045 176.300 -0.077 0.000 1.203 36 M CA -0.951 54.307 55.300 -0.071 0.000 0.841 36 M CB 1.809 34.358 32.600 -0.084 0.000 1.685 36 M HN 0.039 nan 8.290 nan 0.000 0.492 37 S N 1.833 117.498 115.700 -0.057 0.000 2.499 37 S HA 0.704 5.175 4.470 0.001 0.000 0.275 37 S C -0.938 173.612 174.600 -0.084 0.000 1.257 37 S CA -0.602 57.573 58.200 -0.041 0.000 1.050 37 S CB 0.756 63.950 63.200 -0.011 0.000 0.937 37 S HN 0.513 nan 8.310 nan 0.000 0.490 38 L N 5.763 126.915 121.223 -0.117 0.000 2.409 38 L HA 0.582 4.923 4.340 0.001 0.000 0.272 38 L C -2.734 174.088 176.870 -0.080 0.000 0.980 38 L CA -1.942 52.762 54.840 -0.226 0.000 0.826 38 L CB 1.389 43.074 42.059 -0.624 0.000 1.268 38 L HN 0.326 nan 8.230 nan 0.000 0.407 39 P HA 0.662 nan 4.420 nan 0.000 0.276 39 P C -0.538 176.831 177.300 0.115 0.000 1.253 39 P CA -0.048 63.090 63.100 0.063 0.000 0.766 39 P CB 0.864 32.586 31.700 0.036 0.000 0.845 40 G N 1.613 110.567 108.800 0.256 0.000 2.321 40 G HA2 0.046 4.007 3.960 0.001 0.000 0.339 40 G HA3 0.046 4.007 3.960 0.001 0.000 0.339 40 G C -1.157 173.974 174.900 0.386 0.000 1.518 40 G CA -1.136 44.160 45.100 0.325 0.000 0.994 40 G HN 0.438 nan 8.290 nan 0.000 0.668 41 R N -0.242 120.372 120.500 0.190 0.000 2.734 41 R HA 0.463 4.804 4.340 0.001 0.000 0.266 41 R C 0.244 176.527 176.300 -0.027 0.000 1.044 41 R CA 0.636 56.754 56.100 0.031 0.000 1.128 41 R CB 0.472 30.746 30.300 -0.043 0.000 1.010 41 R HN 0.694 nan 8.270 nan 0.000 0.461 42 W N 0.704 121.810 121.300 -0.323 0.000 3.075 42 W HA 0.487 5.147 4.660 0.001 0.000 0.334 42 W C -1.575 174.780 176.519 -0.273 0.000 1.243 42 W CA -1.111 55.914 57.345 -0.533 0.000 1.170 42 W CB 0.720 29.500 29.460 -1.133 0.000 1.452 42 W HN 0.525 nan 8.180 nan 0.000 0.572 43 K N 0.611 121.062 120.400 0.084 0.000 2.477 43 K HA 0.656 4.977 4.320 0.001 0.000 0.255 43 K C -3.009 173.770 176.600 0.297 0.000 0.952 43 K CA -1.939 54.364 56.287 0.026 0.000 0.826 43 K CB 2.419 34.895 32.500 -0.040 0.000 1.331 43 K HN -0.093 nan 8.250 nan 0.000 0.437 44 P HA 0.092 nan 4.420 nan 0.000 0.269 44 P C -1.292 176.089 177.300 0.135 0.000 1.209 44 P CA -0.199 63.054 63.100 0.254 0.000 0.776 44 P CB 0.646 32.456 31.700 0.183 0.000 0.876 45 K N 1.841 122.309 120.400 0.113 0.000 2.556 45 K HA 0.661 4.982 4.320 0.001 0.000 0.274 45 K C -1.614 175.037 176.600 0.085 0.000 0.966 45 K CA -0.827 55.511 56.287 0.085 0.000 0.865 45 K CB 1.845 34.395 32.500 0.083 0.000 1.444 45 K HN 0.377 nan 8.250 nan 0.000 0.433 46 M N 4.638 124.295 119.600 0.096 0.000 2.465 46 M HA 0.541 5.022 4.480 0.001 0.000 0.316 46 M C -1.252 175.172 176.300 0.206 0.000 1.121 46 M CA -0.844 54.544 55.300 0.145 0.000 0.934 46 M CB 1.472 34.142 32.600 0.116 0.000 1.692 46 M HN 0.632 nan 8.290 nan 0.000 0.444 47 I N 0.332 121.033 120.570 0.219 0.000 2.785 47 I HA 1.009 5.180 4.170 0.001 0.000 0.302 47 I C -0.495 175.631 176.117 0.014 0.000 1.069 47 I CA -0.874 60.511 61.300 0.142 0.000 1.045 47 I CB 2.256 40.285 38.000 0.048 0.000 1.236 47 I HN 0.670 nan 8.210 nan 0.000 0.429 48 G N 1.503 110.119 108.800 -0.306 0.000 2.542 48 G HA2 0.764 4.725 3.960 0.001 0.000 0.311 48 G HA3 0.764 4.725 3.960 0.001 0.000 0.311 48 G C -0.796 173.836 174.900 -0.446 0.000 1.298 48 G CA -0.531 44.045 45.100 -0.874 0.000 0.973 48 G HN 1.097 nan 8.290 nan 0.000 0.487 49 G N -0.853 107.721 108.800 -0.376 0.000 3.085 49 G HA2 0.542 4.503 3.960 0.001 0.000 0.264 49 G HA3 0.542 4.503 3.960 0.001 0.000 0.264 49 G C -0.812 173.977 174.900 -0.185 0.000 1.206 49 G CA -0.490 44.480 45.100 -0.217 0.000 0.809 49 G HN 0.853 nan 8.290 nan 0.000 0.592 50 V N 1.158 121.002 119.914 -0.116 0.000 2.599 50 V HA 0.414 4.535 4.120 0.001 0.000 0.300 50 V C 1.649 177.695 176.094 -0.079 0.000 1.034 50 V CA 1.992 64.241 62.300 -0.085 0.000 1.115 50 V CB 0.393 32.180 31.823 -0.059 0.000 0.934 50 V HN 2.116 nan 8.190 nan 0.000 0.485 51 G N 2.859 111.622 108.800 -0.061 0.000 2.217 51 G HA2 0.130 4.091 3.960 0.001 0.000 0.246 51 G HA3 0.130 4.091 3.960 0.001 0.000 0.246 51 G C 0.827 175.708 174.900 -0.031 0.000 0.990 51 G CA 0.078 45.156 45.100 -0.037 0.000 0.627 51 G HN 2.273 nan 8.290 nan 0.000 0.522 52 G N -1.472 107.274 108.800 -0.090 0.000 2.298 52 G HA2 0.442 4.403 3.960 0.001 0.000 0.309 52 G HA3 0.442 4.403 3.960 0.001 0.000 0.309 52 G C -0.717 174.063 174.900 -0.200 0.000 1.279 52 G CA -0.208 44.859 45.100 -0.054 0.000 1.042 52 G HN 1.023 nan 8.290 nan 0.000 0.480 53 F N 0.742 120.693 119.950 0.001 0.000 2.458 53 F HA 0.802 5.329 4.527 0.000 0.000 0.330 53 F C 1.013 176.814 175.800 0.001 0.000 1.082 53 F CA -0.449 57.552 58.000 0.002 0.000 0.995 53 F CB 1.834 40.836 39.000 0.004 0.000 1.170 53 F HN 0.617 nan 8.300 nan 0.000 0.478 54 I N -0.929 119.748 120.570 0.179 0.000 2.689 54 I HA 0.587 4.758 4.170 0.001 0.000 0.299 54 I C -1.305 174.878 176.117 0.110 0.000 1.059 54 I CA -1.168 60.196 61.300 0.107 0.000 1.055 54 I CB 2.230 40.258 38.000 0.047 0.000 1.243 54 I HN 0.415 nan 8.210 nan 0.000 0.425 55 K N 4.228 124.672 120.400 0.072 0.000 2.234 55 K HA 0.610 4.930 4.320 0.001 0.000 0.282 55 K C -0.500 176.116 176.600 0.027 0.000 1.039 55 K CA -0.593 55.727 56.287 0.056 0.000 0.928 55 K CB 1.826 34.352 32.500 0.043 0.000 1.039 55 K HN 0.595 nan 8.250 nan 0.000 0.470 56 V N -0.306 119.624 119.914 0.027 0.000 3.160 56 V HA 0.558 4.678 4.120 0.001 0.000 0.310 56 V C -0.887 175.190 176.094 -0.029 0.000 1.181 56 V CA -1.397 60.899 62.300 -0.007 0.000 1.047 56 V CB 1.920 33.756 31.823 0.021 0.000 1.068 56 V HN 0.674 nan 8.190 nan 0.000 0.441 57 R N 1.658 122.087 120.500 -0.118 0.000 2.229 57 R HA 0.465 4.806 4.340 0.001 0.000 0.328 57 R C -0.526 175.778 176.300 0.006 0.000 1.009 57 R CA -0.362 55.615 56.100 -0.204 0.000 0.864 57 R CB 1.489 31.316 30.300 -0.789 0.000 1.085 57 R HN 0.873 nan 8.270 nan 0.000 0.453 58 Q N 3.589 123.434 119.800 0.075 0.000 2.331 58 Q HA 0.172 4.512 4.340 0.001 0.000 0.257 58 Q C -1.395 174.633 176.000 0.047 0.000 0.957 58 Q CA -0.454 55.409 55.803 0.099 0.000 0.923 58 Q CB 0.657 29.451 28.738 0.093 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.672 123.045 120.300 0.121 0.000 2.331 59 Y HA 0.277 4.827 4.550 0.001 0.000 0.338 59 Y C -0.209 175.738 175.900 0.078 0.000 0.976 59 Y CA -0.823 57.350 58.100 0.121 0.000 1.137 59 Y CB 1.287 39.802 38.460 0.093 0.000 1.172 59 Y HN 0.582 nan 8.280 nan 0.000 0.478 60 D N 2.119 122.633 120.400 0.191 0.000 2.253 60 D HA 0.125 4.765 4.640 0.001 0.000 0.249 60 D C -0.017 176.353 176.300 0.117 0.000 1.049 60 D CA -0.282 53.792 54.000 0.123 0.000 0.929 60 D CB 1.257 42.105 40.800 0.079 0.000 1.176 60 D HN 0.619 nan 8.370 nan 0.000 0.437 61 Q N 0.288 120.138 119.800 0.084 0.000 2.463 61 Q HA -0.169 4.172 4.340 0.001 0.000 0.299 61 Q C -1.003 175.037 176.000 0.066 0.000 1.353 61 Q CA 0.239 56.080 55.803 0.064 0.000 0.828 61 Q CB -0.633 28.138 28.738 0.055 0.000 1.157 61 Q HN 0.359 nan 8.270 nan 0.000 0.436 62 I N 1.706 122.315 120.570 0.065 0.000 2.353 62 I HA 0.275 4.445 4.170 0.001 0.000 0.293 62 I C 0.958 177.089 176.117 0.024 0.000 0.992 62 I CA -0.478 60.848 61.300 0.043 0.000 1.268 62 I CB 1.036 39.054 38.000 0.030 0.000 1.387 62 I HN 0.230 nan 8.210 nan 0.000 0.478 63 I N 7.165 127.744 120.570 0.014 0.000 2.471 63 I HA 0.259 4.430 4.170 0.001 0.000 0.286 63 I C 0.117 176.235 176.117 0.001 0.000 1.079 63 I CA 0.239 61.545 61.300 0.010 0.000 1.398 63 I CB 0.726 38.731 38.000 0.009 0.000 1.403 63 I HN 0.446 nan 8.210 nan 0.000 0.530 64 I N 6.263 126.837 120.570 0.006 0.000 2.656 64 I HA 0.326 4.497 4.170 0.001 0.000 0.292 64 I C -0.967 175.158 176.117 0.014 0.000 1.144 64 I CA -0.435 60.866 61.300 0.003 0.000 1.038 64 I CB 2.213 40.212 38.000 -0.001 0.000 1.244 64 I HN 0.621 nan 8.210 nan 0.000 0.420 65 E N 7.743 127.951 120.200 0.013 0.000 2.151 65 E HA 0.508 4.859 4.350 0.001 0.000 0.275 65 E C -1.545 175.076 176.600 0.035 0.000 0.936 65 E CA -0.682 55.734 56.400 0.026 0.000 0.777 65 E CB 1.499 31.209 29.700 0.016 0.000 1.108 65 E HN 0.562 nan 8.360 nan 0.000 0.401 66 I N 3.897 124.504 120.570 0.062 0.000 2.420 66 I HA 0.297 4.467 4.170 0.001 0.000 0.282 66 I C 0.297 176.470 176.117 0.093 0.000 1.019 66 I CA -0.388 60.944 61.300 0.055 0.000 1.130 66 I CB 1.654 39.676 38.000 0.036 0.000 1.262 66 I HN 0.800 nan 8.210 nan 0.000 0.454 67 A N 4.814 127.678 122.820 0.074 0.000 2.704 67 A HA -0.105 4.216 4.320 0.001 0.000 0.299 67 A C 1.482 179.174 177.584 0.180 0.000 1.507 67 A CA 1.021 53.119 52.037 0.101 0.000 0.776 67 A CB -1.837 17.212 19.000 0.080 0.000 1.027 67 A HN 1.825 nan 8.150 nan 0.000 0.475 68 G N -2.635 106.230 108.800 0.109 0.000 2.179 68 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 68 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 68 G C -0.117 174.750 174.900 -0.055 0.000 0.977 68 G CA 0.988 46.104 45.100 0.027 0.000 0.641 68 G HN 1.733 nan 8.290 nan 0.000 0.533 69 H N 0.417 119.488 119.070 0.001 0.000 2.457 69 H HA 0.611 5.168 4.556 0.001 0.000 0.335 69 H C 0.316 175.645 175.328 0.001 0.000 1.115 69 H CA -0.400 55.649 56.048 0.002 0.000 1.219 69 H CB 1.106 30.869 29.762 0.002 0.000 1.471 69 H HN 0.217 nan 8.280 nan 0.000 0.491 70 K N 1.761 122.205 120.400 0.074 0.000 2.249 70 K HA 0.682 5.003 4.320 0.001 0.000 0.280 70 K C -0.547 176.086 176.600 0.055 0.000 1.033 70 K CA -0.535 55.780 56.287 0.047 0.000 0.946 70 K CB 1.216 33.727 32.500 0.019 0.000 1.005 70 K HN 0.652 nan 8.250 nan 0.000 0.469 71 A N 3.254 126.099 122.820 0.041 0.000 2.515 71 A HA 0.747 5.068 4.320 0.001 0.000 0.296 71 A C -1.061 176.539 177.584 0.026 0.000 1.094 71 A CA -0.836 51.221 52.037 0.034 0.000 0.718 71 A CB 0.995 20.014 19.000 0.032 0.000 1.307 71 A HN 0.687 nan 8.150 nan 0.000 0.408 72 I N 1.332 121.917 120.570 0.026 0.000 2.503 72 I HA 0.620 4.791 4.170 0.001 0.000 0.282 72 I C 0.364 176.499 176.117 0.031 0.000 1.059 72 I CA -0.123 61.193 61.300 0.027 0.000 1.081 72 I CB 1.830 39.845 38.000 0.025 0.000 1.210 72 I HN 0.978 nan 8.210 nan 0.000 0.450 73 G N 3.258 112.080 108.800 0.036 0.000 2.494 73 G HA2 0.343 4.304 3.960 0.001 0.000 0.308 73 G HA3 0.343 4.304 3.960 0.001 0.000 0.308 73 G C -1.233 173.700 174.900 0.054 0.000 1.263 73 G CA -0.429 44.696 45.100 0.041 0.000 0.840 73 G HN 0.246 nan 8.290 nan 0.000 0.479 74 T N 0.549 115.137 114.554 0.057 0.000 2.814 74 T HA 0.504 4.854 4.350 0.001 0.000 0.297 74 T C -0.236 174.509 174.700 0.075 0.000 0.956 74 T CA 0.069 62.215 62.100 0.077 0.000 1.123 74 T CB 1.180 70.090 68.868 0.069 0.000 0.902 74 T HN 0.520 nan 8.240 nan 0.000 0.528 75 V N 5.472 125.449 119.914 0.105 0.000 2.487 75 V HA 0.422 4.543 4.120 0.001 0.000 0.298 75 V C -0.091 176.089 176.094 0.144 0.000 1.028 75 V CA -0.905 61.445 62.300 0.084 0.000 0.860 75 V CB 1.533 33.374 31.823 0.029 0.000 0.991 75 V HN 0.725 nan 8.190 nan 0.000 0.427 76 L N 4.907 126.188 121.223 0.098 0.000 2.334 76 L HA 0.714 5.055 4.340 0.001 0.000 0.277 76 L C -0.604 176.310 176.870 0.073 0.000 1.075 76 L CA -0.768 54.135 54.840 0.105 0.000 0.804 76 L CB 1.727 43.825 42.059 0.064 0.000 1.174 76 L HN 0.330 nan 8.230 nan 0.000 0.438 77 V N 1.551 121.510 119.914 0.076 0.000 2.531 77 V HA 0.925 5.046 4.120 0.001 0.000 0.301 77 V C 0.249 176.322 176.094 -0.034 0.000 1.034 77 V CA -0.231 62.075 62.300 0.009 0.000 0.865 77 V CB 1.367 33.196 31.823 0.010 0.000 0.995 77 V HN 1.028 nan 8.190 nan 0.000 0.424 78 G N 5.153 113.931 108.800 -0.038 0.000 2.340 78 G HA2 0.430 4.391 3.960 0.001 0.000 0.299 78 G HA3 0.430 4.391 3.960 0.001 0.000 0.299 78 G C -3.171 171.712 174.900 -0.029 0.000 1.291 78 G CA -0.480 44.595 45.100 -0.042 0.000 0.841 78 G HN 0.374 nan 8.290 nan 0.000 0.500 79 P HA 0.189 nan 4.420 nan 0.000 0.218 79 P C 0.333 177.625 177.300 -0.012 0.000 1.793 79 P CA 0.244 63.334 63.100 -0.016 0.000 0.941 79 P CB -0.104 31.590 31.700 -0.010 0.000 1.919 80 T N 1.629 116.174 114.554 -0.015 0.000 2.918 80 T HA 0.197 4.548 4.350 0.001 0.000 0.302 80 T C -1.353 173.338 174.700 -0.016 0.000 1.045 80 T CA -1.456 60.634 62.100 -0.016 0.000 1.114 80 T CB 0.479 69.337 68.868 -0.017 0.000 0.965 80 T HN 0.012 nan 8.240 nan 0.000 0.540 81 P HA 0.080 nan 4.420 nan 0.000 0.221 81 P C -0.160 177.131 177.300 -0.015 0.000 1.150 81 P CA 0.514 63.605 63.100 -0.015 0.000 0.800 81 P CB 0.042 31.733 31.700 -0.016 0.000 0.787 82 V N -4.861 115.043 119.914 -0.017 0.000 3.049 82 V HA 0.522 4.643 4.120 0.001 0.000 0.309 82 V C -1.015 175.069 176.094 -0.017 0.000 1.148 82 V CA -1.395 60.896 62.300 -0.016 0.000 0.990 82 V CB 1.943 33.757 31.823 -0.015 0.000 1.039 82 V HN -0.266 nan 8.190 nan 0.000 0.430 83 N N 2.500 121.190 118.700 -0.017 0.000 2.497 83 N HA 0.507 5.247 4.740 0.001 0.000 0.268 83 N C -0.736 174.764 175.510 -0.016 0.000 1.171 83 N CA 0.281 53.320 53.050 -0.018 0.000 0.948 83 N CB 1.014 39.490 38.487 -0.018 0.000 1.069 83 N HN 0.755 nan 8.380 nan 0.000 0.460 84 I N 3.204 123.765 120.570 -0.016 0.000 2.418 84 I HA 0.273 4.444 4.170 0.001 0.000 0.287 84 I C -0.354 175.756 176.117 -0.012 0.000 1.008 84 I CA -0.738 60.553 61.300 -0.015 0.000 1.104 84 I CB 1.637 39.626 38.000 -0.017 0.000 1.264 84 I HN 0.159 nan 8.210 nan 0.000 0.438 85 I N 5.670 126.232 120.570 -0.012 0.000 2.297 85 I HA 0.387 4.558 4.170 0.001 0.000 0.291 85 I C 0.839 176.950 176.117 -0.011 0.000 1.033 85 I CA 0.057 61.351 61.300 -0.010 0.000 1.253 85 I CB 0.458 38.452 38.000 -0.010 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.742 114.538 108.800 -0.007 0.000 2.642 86 G HA2 0.419 4.380 3.960 0.001 0.000 0.291 86 G HA3 0.419 4.380 3.960 0.001 0.000 0.291 86 G C 0.822 175.719 174.900 -0.005 0.000 1.345 86 G CA -0.553 44.542 45.100 -0.008 0.000 1.043 86 G HN 0.544 nan 8.290 nan 0.000 0.528 87 R N 0.143 120.640 120.500 -0.005 0.000 2.152 87 R HA -0.123 4.218 4.340 0.001 0.000 0.232 87 R C 2.403 178.704 176.300 0.002 0.000 1.117 87 R CA 1.364 57.462 56.100 -0.003 0.000 0.981 87 R CB -0.169 30.130 30.300 -0.002 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.351 120.055 118.700 0.007 0.000 2.149 88 N HA -0.203 4.538 4.740 0.001 0.000 0.188 88 N C 1.529 177.047 175.510 0.012 0.000 1.019 88 N CA 1.536 54.593 53.050 0.012 0.000 0.857 88 N CB -0.288 38.210 38.487 0.018 0.000 0.997 88 N HN 0.302 nan 8.380 nan 0.000 0.426 89 L N -0.294 120.934 121.223 0.009 0.000 2.408 89 L HA 0.219 4.559 4.340 0.001 0.000 0.215 89 L C 2.439 179.310 176.870 0.001 0.000 1.081 89 L CA -0.009 54.837 54.840 0.009 0.000 0.840 89 L CB -0.158 41.907 42.059 0.010 0.000 1.002 89 L HN -0.012 nan 8.230 nan 0.000 0.468 90 L N 0.271 121.490 121.223 -0.006 0.000 2.083 90 L HA -0.188 4.152 4.340 0.001 0.000 0.209 90 L C 2.852 179.713 176.870 -0.015 0.000 1.083 90 L CA 1.967 56.796 54.840 -0.018 0.000 0.752 90 L CB -0.999 41.049 42.059 -0.020 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.256 111.295 114.554 -0.005 0.000 2.788 91 T HA -0.239 4.111 4.350 0.001 0.000 0.268 91 T C 1.774 176.476 174.700 0.003 0.000 1.044 91 T CA 1.076 63.175 62.100 -0.001 0.000 1.139 91 T CB -0.344 68.526 68.868 0.003 0.000 0.867 91 T HN 0.379 nan 8.240 nan 0.000 0.454 92 Q N 1.058 120.864 119.800 0.009 0.000 2.124 92 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 92 Q C 2.449 178.464 176.000 0.025 0.000 0.977 92 Q CA 1.593 57.407 55.803 0.018 0.000 0.850 92 Q CB -0.490 28.262 28.738 0.023 0.000 0.901 92 Q HN 0.857 nan 8.270 nan 0.000 0.429 93 I N -3.753 116.824 120.570 0.012 0.000 3.684 93 I HA 0.312 4.483 4.170 0.001 0.000 0.304 93 I C 0.821 176.920 176.117 -0.031 0.000 1.278 93 I CA 0.630 61.934 61.300 0.007 0.000 1.272 93 I CB -0.087 37.890 38.000 -0.039 0.000 1.029 93 I HN 0.178 nan 8.210 nan 0.000 0.458 94 G N 1.685 110.474 108.800 -0.018 0.000 2.137 94 G HA2 -0.197 3.764 3.960 0.001 0.000 0.237 94 G HA3 -0.197 3.764 3.960 0.001 0.000 0.237 94 G C 0.311 175.187 174.900 -0.039 0.000 1.002 94 G CA -0.002 45.087 45.100 -0.018 0.000 0.702 94 G HN 0.940 nan 8.290 nan 0.000 0.515 95 A N 0.214 123.004 122.820 -0.049 0.000 2.401 95 A HA 0.826 5.147 4.320 0.001 0.000 0.259 95 A C 0.784 178.352 177.584 -0.027 0.000 1.103 95 A CA 1.068 53.075 52.037 -0.051 0.000 0.789 95 A CB 0.532 19.497 19.000 -0.057 0.000 1.035 95 A HN 1.871 nan 8.150 nan 0.000 0.491 96 T N 0.213 114.754 114.554 -0.021 0.000 2.906 96 T HA 0.665 5.016 4.350 0.001 0.000 0.295 96 T C -0.482 174.221 174.700 0.006 0.000 1.075 96 T CA -0.731 61.365 62.100 -0.006 0.000 1.005 96 T CB 0.823 69.687 68.868 -0.007 0.000 1.136 96 T HN 0.427 nan 8.240 nan 0.000 0.498 97 L N 2.264 123.504 121.223 0.029 0.000 2.334 97 L HA 0.547 4.888 4.340 0.001 0.000 0.277 97 L C 0.209 177.133 176.870 0.091 0.000 1.075 97 L CA -0.775 54.105 54.840 0.067 0.000 0.804 97 L CB 0.816 42.934 42.059 0.099 0.000 1.174 97 L HN 0.683 nan 8.230 nan 0.000 0.438 98 N N 3.253 122.024 118.700 0.118 0.000 2.260 98 N HA 0.646 5.387 4.740 0.001 0.000 0.293 98 N C -1.230 174.395 175.510 0.191 0.000 1.058 98 N CA -0.331 52.756 53.050 0.063 0.000 0.824 98 N CB 2.903 41.394 38.487 0.007 0.000 1.551 98 N HN 0.406 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574