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 3kdc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.933 120.747 119.800 0.025 0.000 2.314 2 Q HA 0.651 4.989 4.340 -0.003 0.000 0.259 2 Q C -1.079 174.941 176.000 0.034 0.000 0.951 2 Q CA -0.595 55.225 55.803 0.027 0.000 0.909 2 Q CB 0.841 29.600 28.738 0.035 0.000 1.236 2 Q HN 0.391 nan 8.270 nan 0.000 0.444 3 I N 4.301 124.887 120.570 0.027 0.000 2.382 3 I HA 0.249 4.417 4.170 -0.003 0.000 0.285 3 I C 0.368 176.504 176.117 0.033 0.000 1.007 3 I CA -0.718 60.601 61.300 0.032 0.000 1.142 3 I CB 1.709 39.717 38.000 0.014 0.000 1.289 3 I HN 0.707 nan 8.210 nan 0.000 0.453 4 T N 3.550 118.147 114.554 0.071 0.000 2.788 4 T HA 0.445 4.793 4.350 -0.003 0.000 0.287 4 T C 0.455 175.147 174.700 -0.013 0.000 1.007 4 T CA -0.502 61.637 62.100 0.066 0.000 1.005 4 T CB 1.223 70.256 68.868 0.274 0.000 1.012 4 T HN 0.475 nan 8.240 nan 0.000 0.530 5 L N -0.154 120.941 121.223 -0.212 0.000 3.066 5 L HA 0.336 4.674 4.340 -0.003 0.000 0.265 5 L C 0.941 177.648 176.870 -0.272 0.000 1.232 5 L CA -0.575 54.129 54.840 -0.226 0.000 1.031 5 L CB -0.193 41.715 42.059 -0.252 0.000 1.379 5 L HN 0.761 nan 8.230 nan 0.000 0.563 6 W N 1.597 122.892 121.300 -0.008 0.000 2.425 6 W HA -0.050 4.609 4.660 -0.002 0.000 0.277 6 W C 1.196 177.710 176.519 -0.009 0.000 1.231 6 W CA 0.304 57.644 57.345 -0.009 0.000 1.248 6 W CB 0.070 29.527 29.460 -0.006 0.000 1.117 6 W HN 0.099 nan 8.180 nan 0.000 0.568 7 K N -0.295 120.207 120.400 0.171 0.000 2.409 7 K HA 0.583 4.901 4.320 -0.003 0.000 0.252 7 K C -0.397 176.226 176.600 0.038 0.000 1.036 7 K CA -1.224 55.117 56.287 0.091 0.000 0.871 7 K CB 0.940 33.494 32.500 0.090 0.000 1.374 7 K HN -0.300 nan 8.250 nan 0.000 0.459 8 R N 1.476 121.989 120.500 0.022 0.000 2.538 8 R HA 0.053 4.391 4.340 -0.003 0.000 0.282 8 R C -1.895 174.409 176.300 0.007 0.000 1.009 8 R CA -1.115 54.987 56.100 0.004 0.000 1.063 8 R CB -0.105 30.196 30.300 0.002 0.000 0.945 8 R HN 0.427 nan 8.270 nan 0.000 0.414 9 P HA 0.033 nan 4.420 nan 0.000 0.230 9 P C -0.756 176.543 177.300 -0.001 0.000 1.791 9 P CA 0.245 63.344 63.100 -0.002 0.000 1.020 9 P CB 0.047 31.739 31.700 -0.014 0.000 1.977 10 L N 2.509 123.735 121.223 0.005 0.000 2.305 10 L HA 0.416 4.754 4.340 -0.003 0.000 0.281 10 L C 0.908 177.783 176.870 0.008 0.000 1.085 10 L CA -0.744 54.099 54.840 0.004 0.000 0.813 10 L CB 1.398 43.461 42.059 0.006 0.000 1.157 10 L HN 0.087 nan 8.230 nan 0.000 0.436 11 V N -0.588 119.329 119.914 0.006 0.000 3.074 11 V HA 0.616 4.734 4.120 -0.003 0.000 0.314 11 V C -0.020 176.080 176.094 0.010 0.000 1.117 11 V CA -0.686 61.621 62.300 0.011 0.000 1.014 11 V CB 1.876 33.706 31.823 0.012 0.000 1.057 11 V HN 0.624 nan 8.190 nan 0.000 0.438 12 T N 4.054 118.616 114.554 0.014 0.000 2.856 12 T HA 0.664 5.012 4.350 -0.003 0.000 0.292 12 T C 0.022 174.731 174.700 0.015 0.000 0.980 12 T CA 0.117 62.224 62.100 0.012 0.000 1.091 12 T CB 0.493 69.368 68.868 0.012 0.000 0.936 12 T HN 0.923 nan 8.240 nan 0.000 0.503 13 I N -0.367 120.208 120.570 0.008 0.000 2.846 13 I HA 0.786 4.954 4.170 -0.003 0.000 0.307 13 I C -0.637 175.482 176.117 0.003 0.000 1.053 13 I CA -1.321 59.984 61.300 0.009 0.000 1.050 13 I CB 2.200 40.203 38.000 0.005 0.000 1.239 13 I HN 0.359 nan 8.210 nan 0.000 0.439 14 K N 4.608 125.010 120.400 0.004 0.000 2.463 14 K HA 0.691 5.009 4.320 -0.003 0.000 0.255 14 K C -1.823 174.772 176.600 -0.008 0.000 0.942 14 K CA -0.636 55.650 56.287 -0.003 0.000 0.814 14 K CB 2.062 34.561 32.500 -0.001 0.000 1.122 14 K HN 0.808 nan 8.250 nan 0.000 0.425 15 I N 2.874 123.434 120.570 -0.017 0.000 2.571 15 I HA 0.371 4.539 4.170 -0.003 0.000 0.289 15 I C 0.312 176.408 176.117 -0.034 0.000 1.115 15 I CA 0.101 61.385 61.300 -0.027 0.000 1.045 15 I CB 1.735 39.715 38.000 -0.034 0.000 1.238 15 I HN 0.866 nan 8.210 nan 0.000 0.424 16 G N 4.608 113.387 108.800 -0.035 0.000 2.249 16 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.273 16 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.273 16 G C 1.039 175.924 174.900 -0.025 0.000 1.036 16 G CA 0.428 45.507 45.100 -0.035 0.000 0.824 16 G HN 2.094 nan 8.290 nan 0.000 0.504 17 G N -2.281 106.508 108.800 -0.018 0.000 2.162 17 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.260 17 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.260 17 G C 0.156 175.048 174.900 -0.014 0.000 0.976 17 G CA 1.097 46.189 45.100 -0.014 0.000 0.655 17 G HN 1.114 nan 8.290 nan 0.000 0.533 18 Q N -0.402 119.387 119.800 -0.017 0.000 2.337 18 Q HA 0.602 4.940 4.340 -0.003 0.000 0.266 18 Q C 0.353 176.345 176.000 -0.014 0.000 1.023 18 Q CA -0.602 55.191 55.803 -0.017 0.000 0.829 18 Q CB 1.843 30.568 28.738 -0.022 0.000 1.306 18 Q HN 0.395 nan 8.270 nan 0.000 0.449 19 L N 2.227 123.443 121.223 -0.010 0.000 2.349 19 L HA 0.421 4.759 4.340 -0.003 0.000 0.275 19 L C 0.210 177.074 176.870 -0.009 0.000 1.115 19 L CA 0.077 54.913 54.840 -0.007 0.000 0.820 19 L CB 0.571 42.628 42.059 -0.004 0.000 1.135 19 L HN 0.326 nan 8.230 nan 0.000 0.445 20 K N 1.928 122.323 120.400 -0.008 0.000 2.508 20 K HA 0.349 4.667 4.320 -0.003 0.000 0.260 20 K C -1.186 175.411 176.600 -0.005 0.000 0.949 20 K CA -0.826 55.456 56.287 -0.009 0.000 0.834 20 K CB 2.678 35.170 32.500 -0.014 0.000 1.365 20 K HN 0.449 nan 8.250 nan 0.000 0.437 21 E N 1.091 121.288 120.200 -0.005 0.000 2.283 21 E HA 0.559 4.907 4.350 -0.003 0.000 0.278 21 E C -1.428 175.169 176.600 -0.005 0.000 1.027 21 E CA -0.471 55.927 56.400 -0.003 0.000 0.843 21 E CB 1.206 30.904 29.700 -0.002 0.000 1.062 21 E HN 0.597 nan 8.360 nan 0.000 0.401 22 A N 3.773 126.591 122.820 -0.003 0.000 2.566 22 A HA 0.567 4.885 4.320 -0.003 0.000 0.292 22 A C -1.852 175.728 177.584 -0.006 0.000 1.112 22 A CA -0.773 51.260 52.037 -0.006 0.000 0.707 22 A CB 1.358 20.355 19.000 -0.006 0.000 1.302 22 A HN 0.542 nan 8.150 nan 0.000 0.409 23 L N 1.035 122.252 121.223 -0.009 0.000 2.296 23 L HA 0.577 4.915 4.340 -0.003 0.000 0.286 23 L C -0.857 176.005 176.870 -0.013 0.000 1.023 23 L CA -0.355 54.478 54.840 -0.011 0.000 0.812 23 L CB 1.089 43.140 42.059 -0.014 0.000 1.223 23 L HN 0.600 nan 8.230 nan 0.000 0.421 24 L N 4.899 126.114 121.223 -0.014 0.000 2.385 24 L HA 0.266 4.604 4.340 -0.003 0.000 0.281 24 L C -0.465 176.393 176.870 -0.022 0.000 1.106 24 L CA 0.068 54.897 54.840 -0.018 0.000 0.856 24 L CB 0.181 42.228 42.059 -0.021 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 2.083 122.471 120.400 -0.021 0.000 2.420 25 D HA 0.100 4.738 4.640 -0.003 0.000 0.255 25 D C 1.129 177.416 176.300 -0.022 0.000 1.185 25 D CA -0.380 53.606 54.000 -0.024 0.000 0.904 25 D CB 1.449 42.235 40.800 -0.023 0.000 1.102 25 D HN 0.574 nan 8.370 nan 0.000 0.534 26 T N -0.356 114.184 114.554 -0.024 0.000 3.035 26 T HA 0.033 4.381 4.350 -0.003 0.000 0.268 26 T C 1.726 176.414 174.700 -0.020 0.000 1.109 26 T CA 0.744 62.833 62.100 -0.019 0.000 1.119 26 T CB 0.099 68.957 68.868 -0.016 0.000 0.900 26 T HN 0.284 nan 8.240 nan 0.000 0.503 27 G N 0.779 109.563 108.800 -0.026 0.000 2.813 27 G HA2 0.461 4.419 3.960 -0.003 0.000 0.209 27 G HA3 0.461 4.419 3.960 -0.003 0.000 0.209 27 G C 0.519 175.402 174.900 -0.029 0.000 1.150 27 G CA 0.062 45.145 45.100 -0.029 0.000 0.785 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.499 123.304 122.820 -0.025 0.000 2.274 28 A HA 0.525 4.843 4.320 -0.003 0.000 0.309 28 A C 0.650 178.226 177.584 -0.014 0.000 1.226 28 A CA -0.434 51.588 52.037 -0.024 0.000 0.853 28 A CB 0.793 19.780 19.000 -0.022 0.000 1.146 28 A HN 0.039 nan 8.150 nan 0.000 0.518 29 D N 0.875 121.269 120.400 -0.010 0.000 2.144 29 D HA -0.038 4.601 4.640 -0.003 0.000 0.200 29 D C 0.088 176.391 176.300 0.005 0.000 0.978 29 D CA 1.632 55.631 54.000 -0.000 0.000 0.833 29 D CB 0.236 41.039 40.800 0.005 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -1.115 119.288 120.400 0.005 0.000 2.497 30 D HA 0.291 4.929 4.640 -0.003 0.000 0.243 30 D C -0.446 175.860 176.300 0.010 0.000 1.039 30 D CA -0.383 53.626 54.000 0.014 0.000 1.052 30 D CB 1.417 42.231 40.800 0.023 0.000 1.344 30 D HN -0.284 nan 8.370 nan 0.000 0.553 31 T N 0.543 115.107 114.554 0.017 0.000 2.749 31 T HA 0.481 4.829 4.350 -0.003 0.000 0.287 31 T C -0.251 174.459 174.700 0.016 0.000 0.970 31 T CA -0.499 61.608 62.100 0.013 0.000 0.980 31 T CB 0.827 69.705 68.868 0.016 0.000 0.924 31 T HN 0.043 nan 8.240 nan 0.000 0.456 32 V N 5.329 125.246 119.914 0.006 0.000 2.487 32 V HA 0.578 4.696 4.120 -0.003 0.000 0.298 32 V C -0.586 175.505 176.094 -0.005 0.000 1.028 32 V CA -0.971 61.332 62.300 0.004 0.000 0.860 32 V CB 1.655 33.476 31.823 -0.003 0.000 0.991 32 V HN 0.698 nan 8.190 nan 0.000 0.427 33 I N 3.045 123.610 120.570 -0.008 0.000 2.646 33 I HA 0.427 4.595 4.170 -0.003 0.000 0.299 33 I C 0.567 176.667 176.117 -0.027 0.000 1.036 33 I CA -0.720 60.567 61.300 -0.020 0.000 1.074 33 I CB 2.152 40.134 38.000 -0.029 0.000 1.258 33 I HN 0.923 nan 8.210 nan 0.000 0.430 34 E N 3.153 123.335 120.200 -0.030 0.000 2.442 34 E HA -0.077 4.271 4.350 -0.003 0.000 0.260 34 E C -0.286 176.287 176.600 -0.045 0.000 1.148 34 E CA -0.410 55.970 56.400 -0.033 0.000 0.976 34 E CB 0.602 30.285 29.700 -0.029 0.000 0.967 34 E HN 0.423 nan 8.360 nan 0.000 0.454 35 E N 1.410 121.583 120.200 -0.046 0.000 2.694 35 E HA -0.005 4.343 4.350 -0.003 0.000 0.250 35 E C -0.407 176.156 176.600 -0.062 0.000 0.963 35 E CA 0.876 57.242 56.400 -0.057 0.000 0.949 35 E CB -0.066 29.605 29.700 -0.048 0.000 0.911 35 E HN 0.525 nan 8.360 nan 0.000 0.500 36 M N 1.092 120.642 119.600 -0.084 0.000 2.732 36 M HA 0.446 4.924 4.480 -0.003 0.000 0.272 36 M C -1.146 175.076 176.300 -0.129 0.000 1.203 36 M CA -0.818 54.426 55.300 -0.093 0.000 0.841 36 M CB 1.653 34.196 32.600 -0.095 0.000 1.685 36 M HN 0.057 nan 8.290 nan 0.000 0.492 37 S N 2.006 117.638 115.700 -0.114 0.000 2.465 37 S HA 0.719 5.187 4.470 -0.003 0.000 0.279 37 S C -0.671 173.813 174.600 -0.193 0.000 1.201 37 S CA -0.659 57.468 58.200 -0.121 0.000 1.053 37 S CB 0.209 63.373 63.200 -0.059 0.000 0.953 37 S HN 0.481 nan 8.310 nan 0.000 0.488 38 L N 4.837 125.863 121.223 -0.328 0.000 2.354 38 L HA 0.573 4.911 4.340 -0.003 0.000 0.269 38 L C -2.088 174.672 176.870 -0.184 0.000 1.005 38 L CA -2.386 52.206 54.840 -0.412 0.000 0.819 38 L CB 2.031 43.527 42.059 -0.938 0.000 1.311 38 L HN 0.388 nan 8.230 nan 0.000 0.423 39 P HA 0.330 nan 4.420 nan 0.000 0.274 39 P C 0.045 177.461 177.300 0.193 0.000 1.237 39 P CA 0.295 63.434 63.100 0.065 0.000 0.793 39 P CB 1.164 32.888 31.700 0.040 0.000 0.977 40 G N 1.251 110.167 108.800 0.194 0.000 2.698 40 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.225 40 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.225 40 G C -0.788 174.264 174.900 0.254 0.000 1.345 40 G CA -0.789 44.431 45.100 0.200 0.000 0.871 40 G HN 0.706 nan 8.290 nan 0.000 0.540 41 R N -0.155 120.430 120.500 0.142 0.000 2.500 41 R HA 0.563 4.901 4.340 -0.003 0.000 0.275 41 R C 0.415 176.697 176.300 -0.029 0.000 1.051 41 R CA -0.046 56.078 56.100 0.040 0.000 1.088 41 R CB 0.954 31.221 30.300 -0.056 0.000 1.063 41 R HN 0.720 nan 8.270 nan 0.000 0.511 42 W N 1.461 122.568 121.300 -0.323 0.000 2.820 42 W HA 0.553 5.211 4.660 -0.004 0.000 0.350 42 W C -1.085 175.278 176.519 -0.260 0.000 1.116 42 W CA -1.074 55.962 57.345 -0.515 0.000 1.146 42 W CB 0.651 29.538 29.460 -0.955 0.000 1.433 42 W HN 0.519 nan 8.180 nan 0.000 0.561 43 K N 1.350 121.744 120.400 -0.010 0.000 2.444 43 K HA 0.636 4.954 4.320 -0.003 0.000 0.252 43 K C -2.834 173.871 176.600 0.175 0.000 0.993 43 K CA -1.856 54.380 56.287 -0.086 0.000 0.847 43 K CB 2.228 34.681 32.500 -0.079 0.000 1.340 43 K HN 0.054 nan 8.250 nan 0.000 0.446 44 P HA 0.221 nan 4.420 nan 0.000 0.278 44 P C -1.415 175.966 177.300 0.135 0.000 1.238 44 P CA -0.368 62.856 63.100 0.206 0.000 0.794 44 P CB 1.071 32.839 31.700 0.113 0.000 0.955 45 K N 2.241 122.726 120.400 0.141 0.000 2.550 45 K HA 0.506 4.824 4.320 -0.003 0.000 0.252 45 K C -1.182 175.484 176.600 0.110 0.000 0.943 45 K CA -0.305 56.045 56.287 0.106 0.000 0.806 45 K CB 1.424 33.981 32.500 0.096 0.000 1.289 45 K HN 0.353 nan 8.250 nan 0.000 0.435 46 M N 6.006 125.679 119.600 0.122 0.000 2.294 46 M HA 0.496 4.974 4.480 -0.003 0.000 0.335 46 M C -0.547 175.900 176.300 0.245 0.000 1.079 46 M CA -0.934 54.476 55.300 0.184 0.000 0.982 46 M CB 1.240 33.941 32.600 0.169 0.000 1.651 46 M HN 0.660 nan 8.290 nan 0.000 0.437 47 I N -0.309 120.390 120.570 0.215 0.000 2.509 47 I HA 0.863 5.031 4.170 -0.003 0.000 0.293 47 I C -0.056 175.963 176.117 -0.164 0.000 1.020 47 I CA -0.848 60.501 61.300 0.081 0.000 1.088 47 I CB 2.049 40.060 38.000 0.017 0.000 1.267 47 I HN 0.667 nan 8.210 nan 0.000 0.430 48 G N 3.358 111.850 108.800 -0.514 0.000 2.370 48 G HA2 0.658 4.616 3.960 -0.003 0.000 0.317 48 G HA3 0.658 4.616 3.960 -0.003 0.000 0.317 48 G C -0.291 174.279 174.900 -0.550 0.000 1.162 48 G CA -0.492 43.884 45.100 -1.207 0.000 0.922 48 G HN 1.040 nan 8.290 nan 0.000 0.454 49 G N 0.673 109.217 108.800 -0.427 0.000 3.107 49 G HA2 0.518 4.476 3.960 -0.003 0.000 0.232 49 G HA3 0.518 4.476 3.960 -0.003 0.000 0.232 49 G C -0.648 174.144 174.900 -0.181 0.000 1.339 49 G CA -0.915 44.048 45.100 -0.228 0.000 1.033 49 G HN 0.690 nan 8.290 nan 0.000 0.567 50 I N 0.440 120.943 120.570 -0.112 0.000 2.496 50 I HA 0.433 4.601 4.170 -0.003 0.000 0.285 50 I C 1.310 177.388 176.117 -0.064 0.000 1.080 50 I CA 1.831 63.084 61.300 -0.077 0.000 1.404 50 I CB 0.972 38.939 38.000 -0.055 0.000 1.403 50 I HN 1.177 nan 8.210 nan 0.000 0.539 51 G N 3.734 112.506 108.800 -0.046 0.000 2.284 51 G HA2 0.020 3.978 3.960 -0.003 0.000 0.230 51 G HA3 0.020 3.978 3.960 -0.003 0.000 0.230 51 G C 0.673 175.565 174.900 -0.012 0.000 1.021 51 G CA -0.206 44.880 45.100 -0.024 0.000 0.619 51 G HN 1.801 nan 8.290 nan 0.000 0.510 52 G N -1.204 107.563 108.800 -0.055 0.000 2.260 52 G HA2 0.456 4.414 3.960 -0.003 0.000 0.250 52 G HA3 0.456 4.414 3.960 -0.003 0.000 0.250 52 G C -0.942 173.877 174.900 -0.135 0.000 1.340 52 G CA -0.155 44.939 45.100 -0.010 0.000 1.056 52 G HN 0.996 nan 8.290 nan 0.000 0.471 53 F N 1.096 121.048 119.950 0.003 0.000 2.450 53 F HA 0.790 5.317 4.527 -0.001 0.000 0.332 53 F C 0.952 176.755 175.800 0.005 0.000 1.093 53 F CA -0.490 57.513 58.000 0.005 0.000 1.003 53 F CB 1.824 40.828 39.000 0.007 0.000 1.151 53 F HN 0.603 nan 8.300 nan 0.000 0.474 54 I N -0.637 120.030 120.570 0.161 0.000 2.785 54 I HA 0.569 4.737 4.170 -0.003 0.000 0.302 54 I C -1.188 174.995 176.117 0.110 0.000 1.069 54 I CA -1.129 60.233 61.300 0.103 0.000 1.045 54 I CB 2.186 40.211 38.000 0.041 0.000 1.236 54 I HN 0.390 nan 8.210 nan 0.000 0.429 55 K N 4.058 124.506 120.400 0.080 0.000 2.249 55 K HA 0.589 4.907 4.320 -0.003 0.000 0.280 55 K C -0.528 176.092 176.600 0.033 0.000 1.033 55 K CA -0.584 55.745 56.287 0.070 0.000 0.946 55 K CB 1.938 34.478 32.500 0.067 0.000 1.005 55 K HN 0.609 nan 8.250 nan 0.000 0.469 56 V N -0.266 119.669 119.914 0.035 0.000 3.102 56 V HA 0.558 4.676 4.120 -0.003 0.000 0.312 56 V C -0.708 175.365 176.094 -0.034 0.000 1.135 56 V CA -1.378 60.916 62.300 -0.010 0.000 1.022 56 V CB 1.909 33.743 31.823 0.017 0.000 1.056 56 V HN 0.676 nan 8.190 nan 0.000 0.436 57 R N 1.601 122.013 120.500 -0.147 0.000 2.265 57 R HA 0.468 4.806 4.340 -0.003 0.000 0.319 57 R C -0.630 175.667 176.300 -0.005 0.000 1.006 57 R CA -0.407 55.548 56.100 -0.241 0.000 0.880 57 R CB 1.683 31.492 30.300 -0.818 0.000 1.077 57 R HN 0.891 nan 8.270 nan 0.000 0.454 58 Q N 3.439 123.287 119.800 0.080 0.000 2.331 58 Q HA 0.192 4.530 4.340 -0.003 0.000 0.257 58 Q C -1.453 174.537 176.000 -0.016 0.000 0.957 58 Q CA -0.440 55.411 55.803 0.080 0.000 0.923 58 Q CB 0.685 29.477 28.738 0.091 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.624 122.993 120.300 0.117 0.000 2.328 59 Y HA 0.297 4.846 4.550 -0.002 0.000 0.337 59 Y C -0.227 175.716 175.900 0.071 0.000 0.966 59 Y CA -0.826 57.339 58.100 0.108 0.000 1.136 59 Y CB 1.373 39.880 38.460 0.079 0.000 1.170 59 Y HN 0.583 nan 8.280 nan 0.000 0.470 60 D N 2.091 122.601 120.400 0.184 0.000 2.229 60 D HA 0.139 4.777 4.640 -0.003 0.000 0.249 60 D C -0.123 176.243 176.300 0.110 0.000 1.027 60 D CA -0.392 53.679 54.000 0.119 0.000 0.923 60 D CB 1.349 42.194 40.800 0.076 0.000 1.174 60 D HN 0.606 nan 8.370 nan 0.000 0.443 61 Q N 0.078 119.925 119.800 0.079 0.000 2.463 61 Q HA -0.170 4.168 4.340 -0.003 0.000 0.299 61 Q C -0.935 175.102 176.000 0.061 0.000 1.353 61 Q CA 0.212 56.051 55.803 0.061 0.000 0.828 61 Q CB -0.590 28.180 28.738 0.053 0.000 1.157 61 Q HN 0.337 nan 8.270 nan 0.000 0.436 62 I N 1.486 122.094 120.570 0.062 0.000 2.365 62 I HA 0.254 4.422 4.170 -0.003 0.000 0.291 62 I C 0.923 177.056 176.117 0.026 0.000 1.004 62 I CA -0.452 60.874 61.300 0.043 0.000 1.311 62 I CB 1.017 39.038 38.000 0.036 0.000 1.401 62 I HN 0.217 nan 8.210 nan 0.000 0.491 63 I N 7.276 127.856 120.570 0.016 0.000 2.517 63 I HA 0.215 4.383 4.170 -0.003 0.000 0.285 63 I C 0.155 176.276 176.117 0.006 0.000 1.106 63 I CA 0.366 61.673 61.300 0.012 0.000 1.402 63 I CB 0.520 38.526 38.000 0.009 0.000 1.399 63 I HN 0.436 nan 8.210 nan 0.000 0.535 64 I N 6.411 126.988 120.570 0.012 0.000 2.644 64 I HA 0.340 4.508 4.170 -0.003 0.000 0.291 64 I C -0.972 175.156 176.117 0.020 0.000 1.180 64 I CA -0.403 60.903 61.300 0.010 0.000 1.040 64 I CB 1.968 39.973 38.000 0.009 0.000 1.255 64 I HN 0.579 nan 8.210 nan 0.000 0.422 65 E N 7.317 127.528 120.200 0.018 0.000 2.166 65 E HA 0.586 4.934 4.350 -0.003 0.000 0.275 65 E C -1.457 175.166 176.600 0.038 0.000 0.941 65 E CA -0.721 55.697 56.400 0.030 0.000 0.784 65 E CB 1.630 31.341 29.700 0.019 0.000 1.115 65 E HN 0.521 nan 8.360 nan 0.000 0.399 66 I N 3.910 124.519 120.570 0.066 0.000 2.468 66 I HA 0.163 4.331 4.170 -0.003 0.000 0.284 66 I C -0.267 175.915 176.117 0.108 0.000 1.038 66 I CA -0.773 60.564 61.300 0.062 0.000 1.083 66 I CB 1.361 39.384 38.000 0.039 0.000 1.223 66 I HN 0.725 nan 8.210 nan 0.000 0.443 67 C N 4.487 123.840 119.300 0.088 0.000 4.268 67 C HA -0.143 4.315 4.460 -0.003 0.000 0.299 67 C C 1.641 176.741 174.990 0.185 0.000 1.429 67 C CA 0.445 59.536 59.018 0.121 0.000 2.018 67 C CB -2.712 25.098 27.740 0.116 0.000 1.277 67 C HN 1.378 nan 8.230 nan 0.000 0.767 68 G N -1.442 107.416 108.800 0.098 0.000 2.179 68 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 68 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 68 G C -0.308 174.550 174.900 -0.071 0.000 0.977 68 G CA 0.713 45.818 45.100 0.007 0.000 0.641 68 G HN 0.907 nan 8.290 nan 0.000 0.533 69 H N 0.139 119.211 119.070 0.003 0.000 2.517 69 H HA 0.594 5.149 4.556 -0.003 0.000 0.317 69 H C 0.356 175.686 175.328 0.003 0.000 1.080 69 H CA -0.169 55.881 56.048 0.003 0.000 1.301 69 H CB 1.507 31.272 29.762 0.004 0.000 1.425 69 H HN 0.231 nan 8.280 nan 0.000 0.471 70 K N 2.412 122.857 120.400 0.075 0.000 2.297 70 K HA 0.608 4.926 4.320 -0.003 0.000 0.286 70 K C -1.043 175.591 176.600 0.057 0.000 1.053 70 K CA -0.388 55.927 56.287 0.047 0.000 0.940 70 K CB 0.454 32.965 32.500 0.017 0.000 1.019 70 K HN 0.691 nan 8.250 nan 0.000 0.475 71 A N 4.877 127.723 122.820 0.045 0.000 2.454 71 A HA 0.790 5.108 4.320 -0.003 0.000 0.302 71 A C -1.153 176.449 177.584 0.029 0.000 1.079 71 A CA -0.901 51.158 52.037 0.038 0.000 0.731 71 A CB 0.858 19.880 19.000 0.037 0.000 1.299 71 A HN 0.693 nan 8.150 nan 0.000 0.413 72 I N 1.433 122.020 120.570 0.028 0.000 2.497 72 I HA 0.632 4.800 4.170 -0.003 0.000 0.284 72 I C 0.395 176.531 176.117 0.032 0.000 1.060 72 I CA -0.139 61.178 61.300 0.028 0.000 1.071 72 I CB 1.899 39.915 38.000 0.026 0.000 1.216 72 I HN 0.934 nan 8.210 nan 0.000 0.442 73 G N 3.182 112.004 108.800 0.037 0.000 2.570 73 G HA2 0.372 4.330 3.960 -0.003 0.000 0.310 73 G HA3 0.372 4.330 3.960 -0.003 0.000 0.310 73 G C -1.242 173.691 174.900 0.054 0.000 1.266 73 G CA -0.439 44.686 45.100 0.041 0.000 0.825 73 G HN 0.255 nan 8.290 nan 0.000 0.483 74 T N 0.543 115.132 114.554 0.057 0.000 2.814 74 T HA 0.492 4.840 4.350 -0.003 0.000 0.297 74 T C -0.250 174.496 174.700 0.076 0.000 0.956 74 T CA 0.086 62.233 62.100 0.077 0.000 1.123 74 T CB 1.185 70.093 68.868 0.068 0.000 0.902 74 T HN 0.472 nan 8.240 nan 0.000 0.528 75 V N 5.651 125.630 119.914 0.108 0.000 2.444 75 V HA 0.398 4.516 4.120 -0.003 0.000 0.294 75 V C -0.074 176.107 176.094 0.145 0.000 1.022 75 V CA -0.873 61.482 62.300 0.092 0.000 0.850 75 V CB 1.441 33.295 31.823 0.052 0.000 0.992 75 V HN 0.722 nan 8.190 nan 0.000 0.426 76 L N 5.321 126.603 121.223 0.099 0.000 2.312 76 L HA 0.655 4.993 4.340 -0.003 0.000 0.281 76 L C -0.517 176.397 176.870 0.073 0.000 1.070 76 L CA -0.687 54.213 54.840 0.101 0.000 0.805 76 L CB 1.569 43.666 42.059 0.062 0.000 1.174 76 L HN 0.319 nan 8.230 nan 0.000 0.434 77 V N 2.040 122.002 119.914 0.081 0.000 2.487 77 V HA 0.926 5.044 4.120 -0.003 0.000 0.298 77 V C 0.366 176.439 176.094 -0.035 0.000 1.028 77 V CA -0.193 62.117 62.300 0.017 0.000 0.860 77 V CB 1.251 33.089 31.823 0.025 0.000 0.991 77 V HN 1.030 nan 8.190 nan 0.000 0.427 78 G N 5.098 113.875 108.800 -0.038 0.000 2.341 78 G HA2 0.429 4.387 3.960 -0.003 0.000 0.299 78 G HA3 0.429 4.387 3.960 -0.003 0.000 0.299 78 G C -3.058 171.822 174.900 -0.032 0.000 1.274 78 G CA -0.457 44.615 45.100 -0.046 0.000 0.853 78 G HN 0.379 nan 8.290 nan 0.000 0.493 79 P HA 0.179 nan 4.420 nan 0.000 0.228 79 P C 0.306 177.596 177.300 -0.016 0.000 1.748 79 P CA 0.298 63.386 63.100 -0.019 0.000 0.909 79 P CB -0.283 31.409 31.700 -0.012 0.000 1.882 80 T N 1.501 116.044 114.554 -0.018 0.000 2.884 80 T HA 0.215 4.563 4.350 -0.003 0.000 0.298 80 T C -1.367 173.322 174.700 -0.018 0.000 0.998 80 T CA -1.583 60.505 62.100 -0.019 0.000 1.124 80 T CB 0.543 69.399 68.868 -0.019 0.000 0.931 80 T HN -0.008 nan 8.240 nan 0.000 0.531 81 P HA 0.102 nan 4.420 nan 0.000 0.220 81 P C -0.140 177.150 177.300 -0.016 0.000 1.148 81 P CA 0.389 63.479 63.100 -0.017 0.000 0.803 81 P CB 0.259 31.949 31.700 -0.018 0.000 0.782 82 V N -0.896 119.008 119.914 -0.017 0.000 3.048 82 V HA 0.307 4.425 4.120 -0.003 0.000 0.303 82 V C -1.479 174.605 176.094 -0.016 0.000 1.214 82 V CA -1.151 61.139 62.300 -0.016 0.000 0.984 82 V CB 2.116 33.930 31.823 -0.015 0.000 1.054 82 V HN -0.229 nan 8.190 nan 0.000 0.430 83 N N 4.742 123.433 118.700 -0.015 0.000 2.454 83 N HA 0.353 5.091 4.740 -0.003 0.000 0.260 83 N C -0.700 174.802 175.510 -0.013 0.000 1.218 83 N CA 0.555 53.596 53.050 -0.015 0.000 0.904 83 N CB 0.661 39.139 38.487 -0.014 0.000 1.065 83 N HN 0.589 nan 8.380 nan 0.000 0.462 84 I N 2.869 123.431 120.570 -0.012 0.000 2.466 84 I HA 0.274 4.442 4.170 -0.003 0.000 0.289 84 I C -0.393 175.719 176.117 -0.009 0.000 1.026 84 I CA -0.740 60.552 61.300 -0.013 0.000 1.078 84 I CB 1.789 39.780 38.000 -0.016 0.000 1.249 84 I HN 0.171 nan 8.210 nan 0.000 0.429 85 I N 5.558 126.123 120.570 -0.009 0.000 2.306 85 I HA 0.372 4.540 4.170 -0.003 0.000 0.288 85 I C 0.835 176.947 176.117 -0.008 0.000 1.036 85 I CA -0.030 61.267 61.300 -0.006 0.000 1.221 85 I CB 0.432 38.428 38.000 -0.007 0.000 1.385 85 I HN 0.608 nan 8.210 nan 0.000 0.472 86 G N 5.671 114.468 108.800 -0.005 0.000 2.537 86 G HA2 0.365 4.323 3.960 -0.003 0.000 0.297 86 G HA3 0.365 4.323 3.960 -0.003 0.000 0.297 86 G C 0.878 175.776 174.900 -0.004 0.000 1.310 86 G CA -0.520 44.577 45.100 -0.006 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N 0.145 120.643 120.500 -0.003 0.000 2.152 87 R HA -0.128 4.210 4.340 -0.003 0.000 0.232 87 R C 2.404 178.705 176.300 0.002 0.000 1.117 87 R CA 1.357 57.455 56.100 -0.002 0.000 0.981 87 R CB -0.169 30.130 30.300 -0.001 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.280 119.985 118.700 0.007 0.000 2.205 88 N HA -0.197 4.541 4.740 -0.003 0.000 0.186 88 N C 1.510 177.027 175.510 0.012 0.000 1.015 88 N CA 1.506 54.564 53.050 0.012 0.000 0.862 88 N CB -0.230 38.268 38.487 0.019 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.270 120.959 121.223 0.009 0.000 2.470 89 L HA 0.229 4.567 4.340 -0.003 0.000 0.219 89 L C 2.410 179.279 176.870 -0.001 0.000 1.071 89 L CA -0.042 54.803 54.840 0.009 0.000 0.850 89 L CB -0.096 41.970 42.059 0.012 0.000 1.040 89 L HN -0.015 nan 8.230 nan 0.000 0.475 90 L N 0.178 121.396 121.223 -0.008 0.000 2.083 90 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 90 L C 2.818 179.677 176.870 -0.020 0.000 1.083 90 L CA 1.958 56.785 54.840 -0.020 0.000 0.752 90 L CB -0.950 41.098 42.059 -0.020 0.000 0.899 90 L HN 0.433 nan 8.230 nan 0.000 0.433 91 T N -3.543 111.006 114.554 -0.008 0.000 2.867 91 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 91 T C 1.780 176.480 174.700 -0.001 0.000 1.057 91 T CA 0.891 62.988 62.100 -0.005 0.000 1.136 91 T CB -0.257 68.612 68.868 0.001 0.000 0.874 91 T HN 0.357 nan 8.240 nan 0.000 0.466 92 Q N 0.949 120.752 119.800 0.004 0.000 2.124 92 Q HA 0.035 4.373 4.340 -0.003 0.000 0.202 92 Q C 2.357 178.368 176.000 0.018 0.000 0.977 92 Q CA 1.516 57.328 55.803 0.015 0.000 0.850 92 Q CB -0.404 28.347 28.738 0.021 0.000 0.901 92 Q HN 0.860 nan 8.270 nan 0.000 0.429 93 I N -3.794 116.775 120.570 -0.002 0.000 3.812 93 I HA 0.338 4.506 4.170 -0.003 0.000 0.320 93 I C 0.771 176.847 176.117 -0.070 0.000 1.276 93 I CA 0.514 61.797 61.300 -0.028 0.000 1.164 93 I CB -0.031 37.915 38.000 -0.091 0.000 1.009 93 I HN 0.133 nan 8.210 nan 0.000 0.431 94 G N 1.384 110.163 108.800 -0.034 0.000 2.198 94 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.257 94 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.257 94 G C 0.164 175.036 174.900 -0.048 0.000 1.042 94 G CA 0.082 45.164 45.100 -0.029 0.000 0.791 94 G HN 0.595 nan 8.290 nan 0.000 0.502 95 C N 1.787 121.054 119.300 -0.054 0.000 2.514 95 C HA 0.832 5.290 4.460 -0.003 0.000 0.392 95 C C 1.197 176.170 174.990 -0.028 0.000 1.294 95 C CA 0.750 59.737 59.018 -0.052 0.000 1.957 95 C CB -0.252 27.454 27.740 -0.057 0.000 2.541 95 C HN 1.047 nan 8.230 nan 0.000 0.569 96 T N 4.291 118.832 114.554 -0.022 0.000 2.887 96 T HA 0.642 4.990 4.350 -0.003 0.000 0.292 96 T C -0.846 173.856 174.700 0.003 0.000 1.087 96 T CA -0.818 61.276 62.100 -0.010 0.000 1.009 96 T CB 1.004 69.864 68.868 -0.013 0.000 1.203 96 T HN 0.582 nan 8.240 nan 0.000 0.518 97 L N 1.674 122.910 121.223 0.022 0.000 2.309 97 L HA 0.604 4.942 4.340 -0.003 0.000 0.282 97 L C -0.622 176.287 176.870 0.065 0.000 1.036 97 L CA -0.840 54.037 54.840 0.061 0.000 0.806 97 L CB 1.218 43.337 42.059 0.099 0.000 1.220 97 L HN 0.724 nan 8.230 nan 0.000 0.429 98 N N 3.015 121.773 118.700 0.096 0.000 2.310 98 N HA 0.737 5.475 4.740 -0.003 0.000 0.292 98 N C -1.184 174.429 175.510 0.172 0.000 1.049 98 N CA -0.510 52.563 53.050 0.038 0.000 0.849 98 N CB 2.060 40.548 38.487 0.001 0.000 1.532 98 N HN 0.406 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574