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 1a8k_1_E 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 1.389 121.200 119.800 0.019 0.000 2.464 2 Q HA 0.257 nan 4.340 nan 0.000 0.256 2 Q C -0.930 175.076 176.000 0.010 0.000 1.020 2 Q CA 0.191 56.000 55.803 0.009 0.000 0.716 2 Q CB 0.720 29.465 28.738 0.013 0.000 1.230 2 Q HN 0.139 8.423 8.270 0.025 0.000 0.494 3 I N 4.898 125.468 120.570 0.000 0.000 2.529 3 I HA -0.008 nan 4.170 nan 0.000 0.284 3 I C 0.157 176.261 176.117 -0.021 0.000 1.082 3 I CA -0.142 61.160 61.300 0.002 0.000 1.406 3 I CB 0.732 38.730 38.000 -0.003 0.000 1.405 3 I HN 0.036 8.242 8.210 -0.007 0.000 0.548 4 T N 4.158 118.703 114.554 -0.015 0.000 2.912 4 T HA 0.239 nan 4.350 nan 0.000 0.280 4 T C 0.309 174.925 174.700 -0.140 0.000 0.989 4 T CA -1.552 60.481 62.100 -0.111 0.000 0.995 4 T CB 1.182 70.007 68.868 -0.072 0.000 1.077 4 T HN -0.028 8.229 8.240 0.028 0.000 0.531 5 L N -0.674 120.365 121.223 -0.307 0.000 2.667 5 L HA 0.410 nan 4.340 nan 0.000 0.232 5 L C 0.585 177.412 176.870 -0.071 0.000 1.138 5 L CA -1.001 53.725 54.840 -0.191 0.000 0.921 5 L CB -0.828 41.112 42.059 -0.199 0.000 1.180 5 L HN 0.395 8.316 8.230 -0.515 0.000 0.487 6 W N 0.796 122.091 121.300 -0.008 0.000 2.350 6 W HA -0.279 nan 4.660 nan 0.000 0.289 6 W C 0.080 176.594 176.519 -0.009 0.000 1.215 6 W CA 0.532 57.872 57.345 -0.008 0.000 1.236 6 W CB -0.250 29.206 29.460 -0.005 0.000 1.130 6 W HN 0.109 8.178 8.180 -0.185 0.000 0.541 7 K N -2.106 118.427 120.400 0.222 0.000 2.443 7 K HA 0.284 nan 4.320 nan 0.000 0.251 7 K C -1.302 175.338 176.600 0.068 0.000 0.972 7 K CA -1.699 54.662 56.287 0.124 0.000 0.833 7 K CB 1.711 34.276 32.500 0.109 0.000 1.317 7 K HN -0.776 7.558 8.250 0.202 0.038 0.441 8 R N 1.056 121.582 120.500 0.044 0.000 2.537 8 R HA -0.033 nan 4.340 nan 0.000 0.281 8 R C -0.867 175.445 176.300 0.020 0.000 0.988 8 R CA -0.942 55.171 56.100 0.022 0.000 1.077 8 R CB -0.573 29.736 30.300 0.015 0.000 0.932 8 R HN 0.368 8.665 8.270 0.045 0.000 0.409 9 P HA -0.049 nan 4.420 nan 0.000 0.246 9 P C -1.642 175.661 177.300 0.005 0.000 1.675 9 P CA -0.312 62.791 63.100 0.005 0.000 0.908 9 P CB -0.928 30.768 31.700 -0.008 0.000 1.890 10 L N 1.930 123.159 121.223 0.010 0.000 2.361 10 L HA 0.309 nan 4.340 nan 0.000 0.278 10 L C -0.098 176.778 176.870 0.010 0.000 1.113 10 L CA 0.426 55.271 54.840 0.008 0.000 0.849 10 L CB -0.602 41.463 42.059 0.009 0.000 1.155 10 L HN -0.393 7.778 8.230 0.016 0.069 0.452 11 V N -0.195 119.724 119.914 0.008 0.000 3.155 11 V HA 0.653 nan 4.120 nan 0.000 0.313 11 V C -1.736 174.364 176.094 0.009 0.000 1.162 11 V CA -2.850 59.457 62.300 0.011 0.000 1.048 11 V CB 3.641 35.472 31.823 0.013 0.000 1.092 11 V HN 0.049 8.242 8.190 0.004 0.000 0.447 12 T N 0.834 115.395 114.554 0.012 0.000 2.824 12 T HA 0.903 nan 4.350 nan 0.000 0.280 12 T C -0.890 173.817 174.700 0.011 0.000 0.995 12 T CA -1.363 60.742 62.100 0.009 0.000 1.009 12 T CB 0.210 69.083 68.868 0.009 0.000 0.955 12 T HN -0.056 8.194 8.240 0.017 0.000 0.452 13 I N -0.748 119.826 120.570 0.006 0.000 3.457 13 I HA 0.931 nan 4.170 nan 0.000 0.307 13 I C -2.391 173.728 176.117 0.002 0.000 1.138 13 I CA -2.526 58.778 61.300 0.008 0.000 0.974 13 I CB 3.604 41.607 38.000 0.004 0.000 1.324 13 I HN 0.927 9.029 8.210 0.002 0.109 0.485 14 K N -0.073 120.327 120.400 0.001 0.000 2.601 14 K HA 0.476 nan 4.320 nan 0.000 0.249 14 K C -1.841 174.753 176.600 -0.009 0.000 0.966 14 K CA -0.491 55.794 56.287 -0.004 0.000 0.827 14 K CB 2.744 35.244 32.500 -0.001 0.000 1.178 14 K HN -0.102 8.151 8.250 0.005 0.000 0.437 15 I N 4.088 124.646 120.570 -0.020 0.000 2.603 15 I HA 0.530 nan 4.170 nan 0.000 0.300 15 I C -0.158 175.938 176.117 -0.035 0.000 1.017 15 I CA -1.575 59.706 61.300 -0.031 0.000 1.098 15 I CB 2.376 40.346 38.000 -0.050 0.000 1.279 15 I HN -0.059 8.137 8.210 -0.022 0.000 0.437 16 G N 4.333 113.112 108.800 -0.036 0.000 2.665 16 G HA2 -0.497 nan 3.960 nan 0.000 0.326 16 G HA3 -0.497 nan 3.960 nan 0.000 0.326 16 G C -0.352 174.537 174.900 -0.019 0.000 1.231 16 G CA 1.459 46.540 45.100 -0.031 0.000 0.992 16 G HN 0.502 8.771 8.290 -0.035 0.000 0.549 17 G N -1.246 107.543 108.800 -0.019 0.000 3.079 17 G HA2 0.098 nan 3.960 nan 0.000 0.233 17 G HA3 0.098 nan 3.960 nan 0.000 0.233 17 G C -0.271 174.620 174.900 -0.014 0.000 1.062 17 G CA -0.025 45.067 45.100 -0.013 0.000 0.809 17 G HN 0.086 8.362 8.290 -0.024 0.000 0.535 18 Q N 0.731 120.519 119.800 -0.019 0.000 2.417 18 Q HA 0.092 nan 4.340 nan 0.000 0.241 18 Q C -1.038 174.953 176.000 -0.015 0.000 1.008 18 Q CA -0.154 55.638 55.803 -0.019 0.000 0.901 18 Q CB 1.620 30.342 28.738 -0.026 0.000 1.259 18 Q HN -0.510 7.692 8.270 -0.024 0.053 0.489 19 L N 1.059 122.275 121.223 -0.012 0.000 2.334 19 L HA 0.567 nan 4.340 nan 0.000 0.273 19 L C -0.876 175.988 176.870 -0.011 0.000 1.013 19 L CA -0.556 54.279 54.840 -0.009 0.000 0.816 19 L CB 2.158 44.214 42.059 -0.005 0.000 1.278 19 L HN 0.075 8.297 8.230 -0.012 0.000 0.431 20 K N 0.144 120.539 120.400 -0.009 0.000 2.533 20 K HA 0.316 nan 4.320 nan 0.000 0.284 20 K C -2.491 174.105 176.600 -0.006 0.000 1.025 20 K CA -1.472 54.809 56.287 -0.010 0.000 0.900 20 K CB 4.706 37.197 32.500 -0.016 0.000 1.519 20 K HN 0.283 8.529 8.250 -0.006 0.000 0.432 21 E N -0.730 119.466 120.200 -0.006 0.000 2.187 21 E HA 0.720 nan 4.350 nan 0.000 0.268 21 E C -2.210 174.387 176.600 -0.005 0.000 0.896 21 E CA -1.714 54.685 56.400 -0.003 0.000 0.766 21 E CB 2.292 31.991 29.700 -0.002 0.000 1.142 21 E HN 0.195 8.550 8.360 -0.008 0.000 0.408 22 A N 4.149 126.967 122.820 -0.003 0.000 2.524 22 A HA 0.790 nan 4.320 nan 0.000 0.286 22 A C -2.835 174.746 177.584 -0.004 0.000 1.203 22 A CA -1.651 50.383 52.037 -0.006 0.000 0.736 22 A CB 3.741 22.737 19.000 -0.007 0.000 1.322 22 A HN 0.912 9.062 8.150 -0.001 0.000 0.424 23 L N -1.220 119.999 121.223 -0.006 0.000 2.319 23 L HA 0.574 nan 4.340 nan 0.000 0.281 23 L C -1.565 175.299 176.870 -0.010 0.000 1.005 23 L CA -1.983 52.853 54.840 -0.007 0.000 0.828 23 L CB 2.939 44.993 42.059 -0.008 0.000 1.227 23 L HN 0.307 8.424 8.230 -0.008 0.108 0.415 24 L N 8.240 129.457 121.223 -0.010 0.000 2.600 24 L HA 0.051 nan 4.340 nan 0.000 0.278 24 L C -0.834 176.026 176.870 -0.017 0.000 1.139 24 L CA 0.243 55.075 54.840 -0.015 0.000 0.933 24 L CB -1.474 40.575 42.059 -0.017 0.000 1.266 24 L HN -0.042 8.184 8.230 -0.008 0.000 0.471 25 D N 6.631 127.021 120.400 -0.016 0.000 2.453 25 D HA 0.211 nan 4.640 nan 0.000 0.238 25 D C 0.309 176.599 176.300 -0.018 0.000 1.088 25 D CA -0.949 53.040 54.000 -0.019 0.000 0.854 25 D CB 2.028 42.817 40.800 -0.018 0.000 1.076 25 D HN 0.062 8.423 8.370 -0.015 0.000 0.533 26 T N 6.813 121.355 114.554 -0.020 0.000 3.072 26 T HA -0.024 nan 4.350 nan 0.000 0.266 26 T C 0.722 175.412 174.700 -0.017 0.000 1.127 26 T CA 1.963 64.053 62.100 -0.017 0.000 1.107 26 T CB -0.152 68.705 68.868 -0.019 0.000 0.910 26 T HN 0.517 8.743 8.240 -0.023 0.000 0.513 27 G N 0.201 108.988 108.800 -0.021 0.000 3.088 27 G HA2 0.085 nan 3.960 nan 0.000 0.217 27 G HA3 0.085 nan 3.960 nan 0.000 0.217 27 G C -1.843 173.044 174.900 -0.022 0.000 1.159 27 G CA -0.344 44.742 45.100 -0.023 0.000 0.760 27 G HN -0.129 8.354 8.290 -0.023 -0.207 0.550 28 A N 0.702 123.512 122.820 -0.018 0.000 2.249 28 A HA 0.354 nan 4.320 nan 0.000 0.314 28 A C -0.853 176.727 177.584 -0.007 0.000 1.290 28 A CA -1.268 50.760 52.037 -0.015 0.000 0.893 28 A CB 1.099 20.090 19.000 -0.014 0.000 1.165 28 A HN -0.638 7.332 8.150 -0.017 0.170 0.530 29 D N 4.127 124.524 120.400 -0.004 0.000 2.097 29 D HA -0.241 nan 4.640 nan 0.000 0.197 29 D C -0.823 175.483 176.300 0.011 0.000 0.984 29 D CA 3.290 57.293 54.000 0.004 0.000 0.826 29 D CB 0.297 41.102 40.800 0.009 0.000 0.973 29 D HN 0.401 8.766 8.370 -0.009 0.000 0.460 30 D N -4.048 116.360 120.400 0.013 0.000 2.384 30 D HA 0.213 nan 4.640 nan 0.000 0.250 30 D C -0.975 175.335 176.300 0.017 0.000 1.029 30 D CA -0.326 53.687 54.000 0.022 0.000 0.990 30 D CB 2.397 43.217 40.800 0.033 0.000 1.175 30 D HN -0.519 7.857 8.370 0.009 0.000 0.532 31 T N 1.467 116.035 114.554 0.023 0.000 2.767 31 T HA 0.192 nan 4.350 nan 0.000 0.284 31 T C -1.668 173.044 174.700 0.021 0.000 0.973 31 T CA 0.048 62.158 62.100 0.016 0.000 0.996 31 T CB 1.166 70.043 68.868 0.016 0.000 0.927 31 T HN 0.155 8.493 8.240 0.028 -0.081 0.456 32 V N 8.608 128.528 119.914 0.010 0.000 2.378 32 V HA 0.795 nan 4.120 nan 0.000 0.288 32 V C -2.284 173.808 176.094 -0.004 0.000 1.016 32 V CA -2.003 60.303 62.300 0.009 0.000 0.840 32 V CB 1.954 33.781 31.823 0.006 0.000 0.994 32 V HN -0.029 8.163 8.190 0.004 0.000 0.431 33 I N 9.223 129.787 120.570 -0.010 0.000 2.525 33 I HA 0.533 nan 4.170 nan 0.000 0.301 33 I C -1.941 174.155 176.117 -0.035 0.000 0.992 33 I CA -1.699 59.584 61.300 -0.027 0.000 1.162 33 I CB 4.630 42.605 38.000 -0.043 0.000 1.332 33 I HN 0.683 8.892 8.210 -0.002 0.000 0.458 34 E N 6.510 126.688 120.200 -0.036 0.000 2.376 34 E HA -0.185 nan 4.350 nan 0.000 0.266 34 E C -0.306 176.263 176.600 -0.051 0.000 1.009 34 E CA 0.036 56.414 56.400 -0.037 0.000 0.902 34 E CB 0.481 30.163 29.700 -0.030 0.000 0.972 34 E HN 0.137 8.848 8.360 -0.034 -0.371 0.439 35 E N 6.813 126.983 120.200 -0.050 0.000 3.695 35 E HA -0.271 nan 4.350 nan 0.000 0.267 35 E C -0.908 175.651 176.600 -0.069 0.000 0.810 35 E CA 1.935 58.299 56.400 -0.060 0.000 0.975 35 E CB -0.457 29.213 29.700 -0.050 0.000 0.880 35 E HN -0.005 8.331 8.360 -0.041 0.000 0.570 36 M N -0.683 118.860 119.600 -0.095 0.000 2.721 36 M HA 0.229 nan 4.480 nan 0.000 0.271 36 M C -0.888 175.346 176.300 -0.109 0.000 1.259 36 M CA -1.249 53.993 55.300 -0.097 0.000 0.835 36 M CB 3.240 35.776 32.600 -0.107 0.000 1.689 36 M HN -0.668 7.555 8.290 -0.112 0.000 0.470 37 S N 1.889 117.542 115.700 -0.078 0.000 4.087 37 S HA 0.153 nan 4.470 nan 0.000 0.213 37 S C -1.176 173.388 174.600 -0.060 0.000 1.415 37 S CA -0.156 58.017 58.200 -0.045 0.000 0.893 37 S CB -1.135 62.056 63.200 -0.015 0.000 1.529 37 S HN 0.316 8.586 8.310 -0.066 0.000 0.457 38 L N 4.958 126.093 121.223 -0.146 0.000 2.360 38 L HA 0.225 nan 4.340 nan 0.000 0.276 38 L C -1.164 175.748 176.870 0.070 0.000 1.121 38 L CA -2.149 52.589 54.840 -0.170 0.000 0.845 38 L CB -0.144 41.535 42.059 -0.632 0.000 1.143 38 L HN -0.545 7.508 8.230 -0.221 0.044 0.452 39 P HA 0.248 nan 4.420 nan 0.000 0.279 39 P C -0.696 176.726 177.300 0.203 0.000 1.239 39 P CA -0.139 63.040 63.100 0.132 0.000 0.789 39 P CB 0.389 32.135 31.700 0.077 0.000 0.933 40 G N 1.172 110.106 108.800 0.223 0.000 2.347 40 G HA2 -0.178 nan 3.960 nan 0.000 0.477 40 G HA3 -0.178 nan 3.960 nan 0.000 0.477 40 G C -2.081 172.945 174.900 0.210 0.000 1.349 40 G CA -0.748 44.480 45.100 0.212 0.000 1.000 40 G HN -0.086 8.326 8.290 0.204 0.000 0.605 41 R N -0.631 119.926 120.500 0.094 0.000 2.596 41 R HA 0.466 nan 4.340 nan 0.000 0.267 41 R C -0.787 175.456 176.300 -0.096 0.000 1.026 41 R CA -0.735 55.360 56.100 -0.007 0.000 1.087 41 R CB 1.273 31.516 30.300 -0.094 0.000 1.132 41 R HN 0.206 8.523 8.270 0.078 0.000 0.531 42 W N -2.326 118.788 121.300 -0.311 0.000 3.018 42 W HA 0.445 nan 4.660 nan 0.000 0.382 42 W C -2.219 174.169 176.519 -0.217 0.000 1.161 42 W CA -1.290 55.801 57.345 -0.424 0.000 1.144 42 W CB 1.773 30.823 29.460 -0.683 0.000 1.499 42 W HN -0.140 7.679 8.180 -0.601 0.000 0.596 43 K N -2.856 117.578 120.400 0.056 0.000 2.523 43 K HA 0.543 nan 4.320 nan 0.000 0.257 43 K C -2.865 173.950 176.600 0.359 0.000 0.932 43 K CA -2.947 53.301 56.287 -0.065 0.000 0.812 43 K CB 1.423 33.880 32.500 -0.073 0.000 1.326 43 K HN -0.184 8.240 8.250 0.290 0.000 0.433 44 P HA 0.420 nan 4.420 nan 0.000 0.277 44 P C -1.234 176.182 177.300 0.193 0.000 1.240 44 P CA -0.605 62.740 63.100 0.409 0.000 0.798 44 P CB 0.572 32.523 31.700 0.418 0.000 0.979 45 K N 1.387 121.881 120.400 0.156 0.000 2.551 45 K HA 0.250 nan 4.320 nan 0.000 0.269 45 K C -1.928 174.736 176.600 0.106 0.000 0.949 45 K CA -0.879 55.475 56.287 0.112 0.000 0.849 45 K CB 4.082 36.647 32.500 0.108 0.000 1.411 45 K HN 0.812 9.155 8.250 0.155 0.000 0.432 46 M N 1.204 120.871 119.600 0.111 0.000 2.227 46 M HA 0.497 nan 4.480 nan 0.000 0.335 46 M C -0.402 176.068 176.300 0.283 0.000 1.053 46 M CA -1.493 53.906 55.300 0.165 0.000 0.973 46 M CB 0.986 33.628 32.600 0.070 0.000 1.623 46 M HN 0.272 8.619 8.290 0.094 0.000 0.434 47 I N -1.085 119.656 120.570 0.284 0.000 2.436 47 I HA 0.491 nan 4.170 nan 0.000 0.289 47 I C -1.382 174.744 176.117 0.015 0.000 1.010 47 I CA -1.884 59.536 61.300 0.201 0.000 1.098 47 I CB 2.581 40.629 38.000 0.079 0.000 1.266 47 I HN 0.801 9.144 8.210 0.223 0.000 0.434 48 G N 3.375 111.955 108.800 -0.366 0.000 2.476 48 G HA2 0.469 nan 3.960 nan 0.000 0.286 48 G HA3 0.469 nan 3.960 nan 0.000 0.286 48 G C -1.413 173.178 174.900 -0.516 0.000 1.177 48 G CA -0.943 43.435 45.100 -1.204 0.000 0.870 48 G HN 0.299 8.548 8.290 -0.068 0.000 0.528 49 G N -0.521 108.011 108.800 -0.447 0.000 2.815 49 G HA2 0.402 nan 3.960 nan 0.000 0.305 49 G HA3 0.402 nan 3.960 nan 0.000 0.305 49 G C -0.951 173.830 174.900 -0.198 0.000 1.277 49 G CA -0.745 44.215 45.100 -0.233 0.000 0.795 49 G HN -0.008 7.942 8.290 -0.568 0.000 0.528 50 I N 1.257 121.755 120.570 -0.120 0.000 2.337 50 I HA -0.022 nan 4.170 nan 0.000 0.291 50 I C 0.175 176.248 176.117 -0.074 0.000 1.046 50 I CA 1.490 62.739 61.300 -0.085 0.000 1.324 50 I CB -0.768 37.197 38.000 -0.059 0.000 1.409 50 I HN 0.354 8.503 8.210 -0.102 0.000 0.494 51 G N 6.828 115.589 108.800 -0.066 0.000 2.428 51 G HA2 -0.184 nan 3.960 nan 0.000 0.199 51 G HA3 -0.184 nan 3.960 nan 0.000 0.199 51 G C -0.461 174.419 174.900 -0.032 0.000 1.005 51 G CA -0.582 44.494 45.100 -0.041 0.000 0.671 51 G HN 0.622 8.869 8.290 -0.071 0.000 0.485 52 G N -0.127 108.622 108.800 -0.085 0.000 2.247 52 G HA2 -0.195 nan 3.960 nan 0.000 0.229 52 G HA3 -0.195 nan 3.960 nan 0.000 0.229 52 G C -3.094 171.697 174.900 -0.182 0.000 1.345 52 G CA -0.310 44.765 45.100 -0.042 0.000 1.100 52 G HN -0.663 7.537 8.290 -0.149 0.000 0.473 53 F N -0.089 119.864 119.950 0.005 0.000 2.594 53 F HA 0.832 nan 4.527 nan 0.000 0.335 53 F C -0.659 175.145 175.800 0.006 0.000 1.058 53 F CA -1.391 56.613 58.000 0.007 0.000 0.981 53 F CB 3.617 42.622 39.000 0.009 0.000 1.289 53 F HN -0.231 8.251 8.300 0.304 0.000 0.490 54 I N -3.927 116.771 120.570 0.212 0.000 2.752 54 I HA 0.385 nan 4.170 nan 0.000 0.295 54 I C -2.215 173.972 176.117 0.116 0.000 1.219 54 I CA -1.304 60.067 61.300 0.119 0.000 1.030 54 I CB 4.192 42.225 38.000 0.055 0.000 1.259 54 I HN 0.268 8.629 8.210 0.251 0.000 0.423 55 K N 5.756 126.203 120.400 0.078 0.000 2.322 55 K HA 0.467 nan 4.320 nan 0.000 0.283 55 K C -1.330 175.290 176.600 0.033 0.000 1.042 55 K CA 0.562 56.886 56.287 0.061 0.000 0.958 55 K CB 0.726 33.252 32.500 0.043 0.000 0.984 55 K HN -0.049 8.240 8.250 0.064 0.000 0.473 56 V N -0.948 118.988 119.914 0.038 0.000 3.181 56 V HA 0.728 nan 4.120 nan 0.000 0.308 56 V C -2.192 173.903 176.094 0.001 0.000 1.214 56 V CA -2.891 59.413 62.300 0.007 0.000 1.053 56 V CB 4.463 36.309 31.823 0.037 0.000 1.069 56 V HN 1.062 9.191 8.190 0.063 0.099 0.441 57 R N -1.834 118.633 120.500 -0.055 0.000 2.445 57 R HA 0.621 nan 4.340 nan 0.000 0.308 57 R C -1.826 174.539 176.300 0.109 0.000 0.961 57 R CA -1.648 54.416 56.100 -0.059 0.000 0.862 57 R CB 2.566 32.516 30.300 -0.584 0.000 1.144 57 R HN 0.375 8.618 8.270 -0.046 0.000 0.447 58 Q N 4.041 123.936 119.800 0.158 0.000 2.279 58 Q HA 0.300 nan 4.340 nan 0.000 0.256 58 Q C -1.319 174.715 176.000 0.056 0.000 0.937 58 Q CA -0.523 55.367 55.803 0.144 0.000 0.933 58 Q CB 1.921 30.730 28.738 0.118 0.000 1.189 58 Q HN 0.752 9.060 8.270 0.247 0.110 0.417 59 Y N 7.111 127.475 120.300 0.107 0.000 2.364 59 Y HA 0.238 nan 4.550 nan 0.000 0.340 59 Y C -1.781 174.161 175.900 0.070 0.000 0.975 59 Y CA -0.973 57.188 58.100 0.101 0.000 1.089 59 Y CB 2.894 41.398 38.460 0.074 0.000 1.192 59 Y HN 0.843 9.365 8.280 0.404 0.000 0.454 60 D N 1.394 121.907 120.400 0.188 0.000 2.326 60 D HA 0.235 nan 4.640 nan 0.000 0.248 60 D C -0.938 175.429 176.300 0.111 0.000 1.001 60 D CA -0.984 53.088 54.000 0.121 0.000 0.961 60 D CB 1.661 42.506 40.800 0.075 0.000 1.183 60 D HN 0.086 8.557 8.370 0.169 0.000 0.502 61 Q N -3.145 116.703 119.800 0.079 0.000 2.457 61 Q HA -0.401 nan 4.340 nan 0.000 0.283 61 Q C -0.535 175.505 176.000 0.067 0.000 1.234 61 Q CA 0.922 56.762 55.803 0.063 0.000 0.877 61 Q CB -1.347 27.423 28.738 0.054 0.000 1.250 61 Q HN 0.433 8.744 8.270 0.070 0.000 0.481 62 I N -1.144 119.469 120.570 0.072 0.000 2.472 62 I HA 0.007 nan 4.170 nan 0.000 0.290 62 I C -0.836 175.302 176.117 0.034 0.000 1.016 62 I CA -2.422 58.911 61.300 0.054 0.000 1.348 62 I CB 1.078 39.107 38.000 0.048 0.000 1.417 62 I HN 0.064 8.198 8.210 0.076 0.121 0.521 63 I N 4.833 125.416 120.570 0.022 0.000 2.330 63 I HA 0.251 nan 4.170 nan 0.000 0.286 63 I C -1.218 174.905 176.117 0.011 0.000 1.025 63 I CA -0.772 60.539 61.300 0.019 0.000 1.197 63 I CB 0.014 38.025 38.000 0.018 0.000 1.358 63 I HN 0.183 8.404 8.210 0.018 0.000 0.467 64 I N 7.038 127.616 120.570 0.014 0.000 2.377 64 I HA 0.281 nan 4.170 nan 0.000 0.293 64 I C -1.799 174.331 176.117 0.021 0.000 0.987 64 I CA -1.388 59.918 61.300 0.010 0.000 1.185 64 I CB 1.727 39.732 38.000 0.009 0.000 1.341 64 I HN -0.277 7.944 8.210 0.019 0.000 0.455 65 E N 6.984 127.196 120.200 0.021 0.000 2.102 65 E HA 0.319 nan 4.350 nan 0.000 0.263 65 E C -1.019 175.606 176.600 0.042 0.000 0.894 65 E CA -1.816 54.605 56.400 0.034 0.000 0.746 65 E CB 1.441 31.155 29.700 0.023 0.000 1.129 65 E HN -0.131 8.237 8.360 0.013 0.000 0.416 66 I N 0.600 121.207 120.570 0.062 0.000 2.306 66 I HA 0.374 nan 4.170 nan 0.000 0.288 66 I C -0.162 176.019 176.117 0.106 0.000 1.036 66 I CA -0.878 60.456 61.300 0.058 0.000 1.221 66 I CB -0.185 37.833 38.000 0.030 0.000 1.385 66 I HN 0.116 8.371 8.210 0.075 0.000 0.472 67 C N 5.185 124.536 119.300 0.084 0.000 2.865 67 C HA -0.346 nan 4.460 nan 0.000 0.254 67 C C 1.694 176.754 174.990 0.118 0.000 1.239 67 C CA -0.318 58.760 59.018 0.099 0.000 2.512 67 C CB -3.353 24.444 27.740 0.096 0.000 1.556 67 C HN 0.818 9.081 8.230 0.055 0.000 0.433 68 G N 1.417 110.236 108.800 0.031 0.000 2.609 68 G HA2 -0.489 nan 3.960 nan 0.000 0.235 68 G HA3 -0.489 nan 3.960 nan 0.000 0.235 68 G C -1.096 173.763 174.900 -0.068 0.000 1.177 68 G CA 0.971 46.034 45.100 -0.062 0.000 0.707 68 G HN 0.598 8.906 8.290 0.030 0.000 0.513 69 H N 5.110 124.181 119.070 0.003 0.000 3.205 69 H HA -0.013 nan 4.556 nan 0.000 0.262 69 H C -0.589 174.741 175.328 0.003 0.000 1.333 69 H CA -0.826 55.224 56.048 0.003 0.000 1.499 69 H CB -0.844 28.919 29.762 0.003 0.000 1.609 69 H HN -0.239 8.064 8.280 0.249 0.126 0.498 70 K N 4.737 125.194 120.400 0.095 0.000 2.292 70 K HA 0.162 nan 4.320 nan 0.000 0.290 70 K C -1.412 175.222 176.600 0.058 0.000 1.083 70 K CA -0.654 55.670 56.287 0.062 0.000 0.918 70 K CB -0.720 31.800 32.500 0.034 0.000 1.089 70 K HN -0.137 8.150 8.250 0.062 0.000 0.473 71 A N 6.046 128.897 122.820 0.051 0.000 2.242 71 A HA 0.503 nan 4.320 nan 0.000 0.304 71 A C -2.161 175.441 177.584 0.030 0.000 1.100 71 A CA -1.299 50.760 52.037 0.037 0.000 0.860 71 A CB 2.092 21.108 19.000 0.026 0.000 1.168 71 A HN 0.342 8.523 8.150 0.051 0.000 0.503 72 I N -4.372 116.214 120.570 0.027 0.000 2.685 72 I HA 0.468 nan 4.170 nan 0.000 0.289 72 I C -1.643 174.492 176.117 0.031 0.000 1.292 72 I CA -0.437 60.880 61.300 0.028 0.000 1.050 72 I CB 2.336 40.353 38.000 0.028 0.000 1.301 72 I HN -0.135 8.429 8.210 0.026 -0.339 0.425 73 G N 5.257 114.078 108.800 0.036 0.000 2.474 73 G HA2 0.004 nan 3.960 nan 0.000 0.234 73 G HA3 0.004 nan 3.960 nan 0.000 0.234 73 G C -2.862 172.072 174.900 0.057 0.000 1.204 73 G CA 0.733 45.858 45.100 0.042 0.000 0.939 73 G HN 0.235 8.547 8.290 0.036 0.000 0.491 74 T N 3.092 117.682 114.554 0.060 0.000 2.794 74 T HA 0.301 nan 4.350 nan 0.000 0.296 74 T C -1.125 173.621 174.700 0.078 0.000 0.949 74 T CA 1.253 63.402 62.100 0.081 0.000 1.101 74 T CB 0.100 69.013 68.868 0.074 0.000 0.905 74 T HN -0.197 8.073 8.240 0.049 0.000 0.516 75 V N 6.866 126.843 119.914 0.105 0.000 2.487 75 V HA 0.640 nan 4.120 nan 0.000 0.298 75 V C -1.396 174.781 176.094 0.139 0.000 1.028 75 V CA -1.035 61.314 62.300 0.082 0.000 0.860 75 V CB 2.372 34.216 31.823 0.036 0.000 0.991 75 V HN 0.902 9.181 8.190 0.147 0.000 0.427 76 L N 6.568 127.852 121.223 0.101 0.000 2.262 76 L HA 0.586 nan 4.340 nan 0.000 0.288 76 L C -0.852 176.070 176.870 0.086 0.000 1.035 76 L CA -0.812 54.101 54.840 0.121 0.000 0.820 76 L CB 0.438 42.547 42.059 0.083 0.000 1.204 76 L HN 0.556 8.825 8.230 0.066 0.000 0.424 77 V N 5.279 125.268 119.914 0.125 0.000 2.432 77 V HA 0.526 nan 4.120 nan 0.000 0.271 77 V C -0.755 175.339 176.094 -0.000 0.000 1.046 77 V CA -0.566 61.751 62.300 0.028 0.000 0.945 77 V CB -0.646 31.161 31.823 -0.027 0.000 0.992 77 V HN 0.561 8.907 8.190 0.261 0.000 0.471 78 G N 4.677 113.466 108.800 -0.018 0.000 2.550 78 G HA2 0.516 nan 3.960 nan 0.000 0.293 78 G HA3 0.516 nan 3.960 nan 0.000 0.293 78 G C -3.645 171.241 174.900 -0.024 0.000 1.402 78 G CA -0.349 44.736 45.100 -0.026 0.000 0.784 78 G HN 0.673 8.951 8.290 -0.020 0.000 0.482 79 P HA 0.060 nan 4.420 nan 0.000 0.263 79 P C -1.553 175.739 177.300 -0.013 0.000 1.601 79 P CA -0.216 62.874 63.100 -0.018 0.000 1.161 79 P CB -1.060 30.631 31.700 -0.015 0.000 1.730 80 T N 5.003 119.548 114.554 -0.015 0.000 2.855 80 T HA 0.282 nan 4.350 nan 0.000 0.281 80 T C -0.896 173.796 174.700 -0.014 0.000 1.007 80 T CA -3.282 58.810 62.100 -0.013 0.000 1.009 80 T CB 0.982 69.842 68.868 -0.013 0.000 0.983 80 T HN -0.402 7.827 8.240 -0.018 0.000 0.455 81 P HA -0.009 nan 4.420 nan 0.000 0.223 81 P C -1.582 175.710 177.300 -0.012 0.000 1.144 81 P CA 0.531 63.624 63.100 -0.012 0.000 0.783 81 P CB 0.190 31.883 31.700 -0.012 0.000 0.771 82 V N -3.765 116.141 119.914 -0.013 0.000 3.077 82 V HA 0.096 nan 4.120 nan 0.000 0.299 82 V C -1.746 174.340 176.094 -0.013 0.000 1.276 82 V CA -1.617 60.675 62.300 -0.012 0.000 0.993 82 V CB 3.254 35.070 31.823 -0.011 0.000 1.076 82 V HN -0.832 7.295 8.190 -0.014 0.054 0.434 83 N N 0.689 119.381 118.700 -0.013 0.000 2.518 83 N HA 0.226 nan 4.740 nan 0.000 0.266 83 N C -1.334 174.169 175.510 -0.011 0.000 1.196 83 N CA 0.874 53.915 53.050 -0.014 0.000 0.947 83 N CB 1.222 39.700 38.487 -0.015 0.000 1.098 83 N HN 0.339 8.712 8.380 -0.013 0.000 0.450 84 I N 2.705 123.269 120.570 -0.010 0.000 2.582 84 I HA 0.382 nan 4.170 nan 0.000 0.292 84 I C -1.448 174.665 176.117 -0.007 0.000 1.066 84 I CA -0.802 60.492 61.300 -0.010 0.000 1.053 84 I CB 3.948 41.941 38.000 -0.011 0.000 1.241 84 I HN 0.361 8.565 8.210 -0.010 0.000 0.421 85 I N 6.393 126.958 120.570 -0.008 0.000 2.328 85 I HA 0.429 nan 4.170 nan 0.000 0.287 85 I C -0.432 175.681 176.117 -0.007 0.000 1.012 85 I CA -3.310 57.987 61.300 -0.006 0.000 1.195 85 I CB -1.144 36.852 38.000 -0.008 0.000 1.350 85 I HN 0.774 8.867 8.210 -0.009 0.112 0.464 86 G N 5.012 113.810 108.800 -0.003 0.000 2.535 86 G HA2 0.489 nan 3.960 nan 0.000 0.303 86 G HA3 0.489 nan 3.960 nan 0.000 0.303 86 G C 0.665 175.564 174.900 -0.002 0.000 1.237 86 G CA -1.568 43.530 45.100 -0.003 0.000 0.986 86 G HN 0.456 8.747 8.290 0.001 0.000 0.494 87 R N 0.464 120.963 120.500 -0.002 0.000 2.127 87 R HA -0.520 nan 4.340 nan 0.000 0.238 87 R C 2.421 178.722 176.300 0.001 0.000 1.134 87 R CA 4.241 60.339 56.100 -0.002 0.000 0.975 87 R CB -0.249 30.050 30.300 -0.001 0.000 0.865 87 R HN 0.588 8.857 8.270 -0.002 0.000 0.447 88 N N -0.681 118.023 118.700 0.007 0.000 2.430 88 N HA -0.252 nan 4.740 nan 0.000 0.186 88 N C 1.395 176.910 175.510 0.010 0.000 1.032 88 N CA 2.762 55.819 53.050 0.011 0.000 0.893 88 N CB -0.397 38.101 38.487 0.018 0.000 0.957 88 N HN -0.485 7.900 8.380 0.009 0.000 0.442 89 L N -1.566 119.660 121.223 0.005 0.000 2.609 89 L HA 0.052 nan 4.340 nan 0.000 0.230 89 L C 0.667 177.532 176.870 -0.008 0.000 1.064 89 L CA 1.186 56.028 54.840 0.003 0.000 0.873 89 L CB 0.765 42.828 42.059 0.006 0.000 1.139 89 L HN -0.164 7.898 8.230 0.003 0.170 0.490 90 L N -1.052 120.162 121.223 -0.014 0.000 2.217 90 L HA -0.408 nan 4.340 nan 0.000 0.211 90 L C 1.601 178.453 176.870 -0.029 0.000 1.107 90 L CA 3.470 58.294 54.840 -0.028 0.000 0.783 90 L CB -0.634 41.409 42.059 -0.025 0.000 0.919 90 L HN -0.218 7.917 8.230 -0.009 0.090 0.442 91 T N -2.692 111.853 114.554 -0.015 0.000 2.708 91 T HA -0.345 nan 4.350 nan 0.000 0.266 91 T C 2.418 177.112 174.700 -0.011 0.000 1.037 91 T CA 3.843 65.936 62.100 -0.011 0.000 1.146 91 T CB -0.662 68.204 68.868 -0.003 0.000 0.865 91 T HN 0.370 8.590 8.240 -0.009 0.014 0.435 92 Q N 0.137 119.933 119.800 -0.006 0.000 2.439 92 Q HA -0.165 nan 4.340 nan 0.000 0.211 92 Q C 0.973 176.973 176.000 0.001 0.000 0.978 92 Q CA 2.166 57.971 55.803 0.003 0.000 0.897 92 Q CB -0.173 28.573 28.738 0.012 0.000 0.956 92 Q HN 0.427 8.612 8.270 -0.004 0.082 0.483 93 I N -9.625 110.923 120.570 -0.036 0.000 4.082 93 I HA 0.290 nan 4.170 nan 0.000 0.337 93 I C 0.228 176.270 176.117 -0.125 0.000 1.352 93 I CA -0.959 60.285 61.300 -0.094 0.000 1.097 93 I CB 0.849 38.719 38.000 -0.216 0.000 1.048 93 I HN -0.919 7.218 8.210 -0.043 0.048 0.393 94 G N 0.977 109.737 108.800 -0.067 0.000 2.182 94 G HA2 -0.489 nan 3.960 nan 0.000 0.248 94 G HA3 -0.489 nan 3.960 nan 0.000 0.248 94 G C -0.731 174.130 174.900 -0.066 0.000 1.042 94 G CA 0.388 45.458 45.100 -0.051 0.000 0.775 94 G HN -0.255 7.839 8.290 -0.046 0.169 0.501 95 C N 0.556 119.811 119.300 -0.076 0.000 2.585 95 C HA 0.150 nan 4.460 nan 0.000 0.406 95 C C -0.156 174.813 174.990 -0.036 0.000 1.312 95 C CA 0.310 59.288 59.018 -0.067 0.000 1.924 95 C CB 0.502 28.199 27.740 -0.072 0.000 2.578 95 C HN -0.407 7.778 8.230 -0.075 0.000 0.580 96 T N 5.934 120.473 114.554 -0.026 0.000 2.906 96 T HA 0.128 nan 4.350 nan 0.000 0.295 96 T C -1.493 173.209 174.700 0.004 0.000 1.075 96 T CA -1.303 60.791 62.100 -0.010 0.000 1.005 96 T CB 1.987 70.848 68.868 -0.012 0.000 1.136 96 T HN 0.017 8.239 8.240 -0.030 0.000 0.498 97 L N 1.368 122.608 121.223 0.028 0.000 2.307 97 L HA 0.313 nan 4.340 nan 0.000 0.284 97 L C -0.703 176.229 176.870 0.104 0.000 1.023 97 L CA -0.497 54.384 54.840 0.068 0.000 0.810 97 L CB 1.578 43.691 42.059 0.091 0.000 1.231 97 L HN 0.200 8.447 8.230 0.029 0.000 0.423 98 N N 4.252 123.027 118.700 0.126 0.000 2.454 98 N HA 0.269 nan 4.740 nan 0.000 0.291 98 N C -1.564 174.074 175.510 0.213 0.000 1.079 98 N CA 0.048 53.155 53.050 0.095 0.000 0.893 98 N CB 2.067 40.564 38.487 0.016 0.000 1.512 98 N HN 0.219 8.663 8.380 0.106 0.000 0.497 99 F N 0.000 119.924 119.950 -0.043 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 8.167 8.300 -0.222 0.000 0.574