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 3kiy_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.457 176.300 0.262 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 F N -0.045 119.913 119.950 0.012 0.000 1.873 2 F HA 0.633 5.160 4.527 0.000 0.000 0.231 2 F C -0.473 175.339 175.800 0.020 0.000 1.272 2 F CA 1.609 59.618 58.000 0.015 0.000 1.232 2 F CB -0.456 38.552 39.000 0.013 0.000 2.041 2 F HN 0.514 nan 8.300 nan 0.000 0.116 3 A N 1.251 124.174 122.820 0.172 0.000 2.439 3 A HA -0.011 4.309 4.320 0.000 0.000 0.686 3 A C -0.720 176.798 177.584 -0.110 0.000 0.142 3 A CA 0.660 52.720 52.037 0.037 0.000 0.040 3 A CB -1.621 17.396 19.000 0.028 0.000 3.973 3 A HN 0.688 nan 8.150 nan 0.000 0.548 4 I N 2.334 122.883 120.570 -0.035 0.000 2.719 4 I HA 0.325 4.495 4.170 0.000 0.000 0.275 4 I C 0.205 176.324 176.117 0.002 0.000 1.228 4 I CA -0.453 60.817 61.300 -0.051 0.000 1.035 4 I CB 1.345 39.319 38.000 -0.043 0.000 1.286 4 I HN 0.944 nan 8.210 nan 0.000 0.531 5 V N 5.041 124.971 119.914 0.027 0.000 2.649 5 V HA 0.351 4.471 4.120 0.000 0.000 0.292 5 V C -0.015 176.128 176.094 0.081 0.000 1.055 5 V CA -0.035 62.295 62.300 0.051 0.000 1.023 5 V CB 1.626 33.481 31.823 0.053 0.000 0.992 5 V HN 0.700 nan 8.190 nan 0.000 0.480 6 K N 4.146 124.583 120.400 0.062 0.000 2.263 6 K HA 0.568 4.888 4.320 0.000 0.000 0.272 6 K C -0.724 175.932 176.600 0.092 0.000 1.033 6 K CA -0.221 56.104 56.287 0.063 0.000 0.884 6 K CB 1.059 33.574 32.500 0.025 0.000 1.107 6 K HN 0.970 nan 8.250 nan 0.000 0.460 7 T N 1.899 116.548 114.554 0.158 0.000 3.041 7 T HA 0.486 4.836 4.350 0.000 0.000 0.321 7 T C 0.240 175.052 174.700 0.187 0.000 1.184 7 T CA 0.483 62.669 62.100 0.142 0.000 1.050 7 T CB 1.201 70.134 68.868 0.109 0.000 1.159 7 T HN 0.818 nan 8.240 nan 0.000 0.469 8 G N 2.045 110.914 108.800 0.116 0.000 2.157 8 G HA2 0.125 4.085 3.960 0.000 0.000 0.248 8 G HA3 0.125 4.085 3.960 0.000 0.000 0.248 8 G C 1.207 176.162 174.900 0.091 0.000 0.979 8 G CA 0.792 45.960 45.100 0.113 0.000 0.650 8 G HN 2.277 nan 8.290 nan 0.000 0.529 9 G N -1.391 107.450 108.800 0.068 0.000 2.149 9 G HA2 -0.079 3.881 3.960 0.000 0.000 0.235 9 G HA3 -0.079 3.881 3.960 0.000 0.000 0.235 9 G C -0.006 174.902 174.900 0.014 0.000 1.018 9 G CA 1.276 46.398 45.100 0.036 0.000 0.728 9 G HN 1.261 nan 8.290 nan 0.000 0.508 10 K N -0.987 119.421 120.400 0.015 0.000 2.556 10 K HA 0.548 4.868 4.320 0.000 0.000 0.274 10 K C -0.246 176.219 176.600 -0.226 0.000 0.966 10 K CA -0.781 55.433 56.287 -0.121 0.000 0.865 10 K CB 1.599 34.024 32.500 -0.126 0.000 1.444 10 K HN 0.232 nan 8.250 nan 0.000 0.433 11 Q N 0.739 120.274 119.800 -0.441 0.000 2.241 11 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 11 Q C -1.367 174.195 176.000 -0.731 0.000 1.014 11 Q CA -0.896 54.689 55.803 -0.364 0.000 0.885 11 Q CB 1.665 30.293 28.738 -0.183 0.000 1.311 11 Q HN 0.409 nan 8.270 nan 0.000 0.461 12 Y N -0.737 119.539 120.300 -0.039 0.000 2.480 12 Y HA 0.268 4.818 4.550 0.000 0.000 0.329 12 Y C -0.822 175.018 175.900 -0.100 0.000 1.127 12 Y CA -0.934 57.132 58.100 -0.057 0.000 1.037 12 Y CB 1.615 40.050 38.460 -0.041 0.000 1.320 12 Y HN 0.491 nan 8.280 nan 0.000 0.446 13 R N 3.253 123.751 120.500 -0.003 0.000 2.419 13 R HA 0.522 4.862 4.340 0.000 0.000 0.305 13 R C -0.616 175.610 176.300 -0.124 0.000 1.242 13 R CA -0.401 55.596 56.100 -0.172 0.000 1.105 13 R CB -0.207 29.921 30.300 -0.287 0.000 1.116 13 R HN 0.585 nan 8.270 nan 0.000 0.523 14 V N -0.007 119.850 119.914 -0.095 0.000 3.403 14 V HA 0.611 4.731 4.120 0.000 0.000 0.305 14 V C 0.092 176.143 176.094 -0.073 0.000 1.060 14 V CA -0.386 61.878 62.300 -0.061 0.000 1.053 14 V CB 1.350 33.153 31.823 -0.033 0.000 1.198 14 V HN 0.848 nan 8.190 nan 0.000 0.447 15 E N -0.383 119.796 120.200 -0.034 0.000 2.435 15 E HA 0.318 4.668 4.350 0.000 0.000 0.277 15 E C -2.473 174.126 176.600 -0.001 0.000 1.106 15 E CA -1.389 55.006 56.400 -0.008 0.000 0.868 15 E CB 1.922 31.622 29.700 0.000 0.000 1.454 15 E HN 0.457 nan 8.360 nan 0.000 0.452 16 P HA -0.243 nan 4.420 nan 0.000 0.216 16 P C -0.107 177.190 177.300 -0.005 0.000 1.062 16 P CA 1.966 65.070 63.100 0.007 0.000 0.995 16 P CB 0.054 31.761 31.700 0.011 0.000 0.762 17 G N -2.688 106.107 108.800 -0.008 0.000 2.741 17 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 17 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 17 G C -0.773 174.115 174.900 -0.021 0.000 1.457 17 G CA -0.350 44.740 45.100 -0.017 0.000 1.098 17 G HN 0.237 nan 8.290 nan 0.000 0.536 18 L N 0.411 121.615 121.223 -0.032 0.000 1.391 18 L HA 0.612 4.952 4.340 0.000 0.000 0.042 18 L C -0.259 176.580 176.870 -0.051 0.000 1.699 18 L CA 0.399 55.219 54.840 -0.034 0.000 1.001 18 L CB -1.328 40.716 42.059 -0.025 0.000 1.843 18 L HN 1.186 nan 8.230 nan 0.000 0.398 19 K N 0.070 120.434 120.400 -0.061 0.000 2.622 19 K HA -0.110 4.210 4.320 0.000 0.000 0.591 19 K C -0.492 176.050 176.600 -0.095 0.000 2.573 19 K CA 1.500 57.730 56.287 -0.096 0.000 1.991 19 K CB -0.457 31.974 32.500 -0.116 0.000 2.708 19 K HN 0.553 nan 8.250 nan 0.000 0.211 20 L N 1.555 122.697 121.223 -0.135 0.000 2.665 20 L HA 0.640 4.980 4.340 0.000 0.000 0.201 20 L C 0.187 176.976 176.870 -0.134 0.000 1.805 20 L CA 0.124 54.906 54.840 -0.098 0.000 3.015 20 L CB -0.143 41.870 42.059 -0.076 0.000 2.866 20 L HN 0.734 nan 8.230 nan 0.000 0.765 21 R N -0.805 119.628 120.500 -0.111 0.000 2.854 21 R HA 0.718 5.058 4.340 0.000 0.000 0.271 21 R C -1.321 174.901 176.300 -0.130 0.000 0.994 21 R CA -0.641 55.404 56.100 -0.092 0.000 0.945 21 R CB 1.679 32.037 30.300 0.097 0.000 1.194 21 R HN 0.250 nan 8.270 nan 0.000 0.476 22 V N -1.406 118.459 119.914 -0.081 0.000 2.570 22 V HA 0.446 4.566 4.120 0.000 0.000 0.271 22 V C -0.510 175.612 176.094 0.045 0.000 1.005 22 V CA -0.907 61.362 62.300 -0.052 0.000 1.111 22 V CB -0.006 31.733 31.823 -0.139 0.000 1.259 22 V HN 0.683 nan 8.190 nan 0.000 0.571 23 E N 0.629 120.885 120.200 0.093 0.000 9.227 23 E HA -0.171 4.179 4.350 0.000 0.000 0.395 23 E C -0.172 176.473 176.600 0.075 0.000 1.429 23 E CA 0.441 56.898 56.400 0.095 0.000 2.482 23 E CB -0.138 29.611 29.700 0.082 0.000 1.056 23 E HN 0.635 nan 8.360 nan 0.000 0.417 24 K N 0.570 121.001 120.400 0.051 0.000 2.355 24 K HA 0.348 4.668 4.320 0.000 0.000 0.270 24 K C 0.264 176.869 176.600 0.007 0.000 1.003 24 K CA -0.001 56.288 56.287 0.004 0.000 0.957 24 K CB 0.162 32.636 32.500 -0.044 0.000 0.939 24 K HN 0.297 nan 8.250 nan 0.000 0.482 25 L N 2.318 123.545 121.223 0.006 0.000 2.404 25 L HA 0.129 4.469 4.340 0.000 0.000 0.272 25 L C -0.461 176.419 176.870 0.016 0.000 0.980 25 L CA -0.897 53.961 54.840 0.031 0.000 0.836 25 L CB 1.895 43.990 42.059 0.060 0.000 1.238 25 L HN 0.505 nan 8.230 nan 0.000 0.408 26 D N 3.726 124.121 120.400 -0.009 0.000 2.357 26 D HA 0.486 5.126 4.640 0.000 0.000 0.265 26 D C -0.443 175.874 176.300 0.029 0.000 1.334 26 D CA 0.589 54.577 54.000 -0.019 0.000 0.984 26 D CB 0.583 41.372 40.800 -0.019 0.000 1.077 26 D HN 0.605 nan 8.370 nan 0.000 0.514 27 A N 3.452 126.321 122.820 0.083 0.000 2.582 27 A HA 0.358 4.678 4.320 0.000 0.000 0.297 27 A C -0.384 177.293 177.584 0.154 0.000 1.059 27 A CA -0.900 51.193 52.037 0.094 0.000 0.705 27 A CB 1.017 20.059 19.000 0.070 0.000 1.279 27 A HN 0.257 nan 8.150 nan 0.000 0.404 28 E N 2.331 122.579 120.200 0.080 0.000 2.459 28 E HA 0.070 4.420 4.350 0.000 0.000 0.264 28 E C -1.197 175.400 176.600 -0.004 0.000 1.055 28 E CA -1.057 55.379 56.400 0.060 0.000 0.957 28 E CB 0.522 30.234 29.700 0.020 0.000 0.952 28 E HN 0.467 nan 8.360 nan 0.000 0.448 29 P HA -0.140 nan 4.420 nan 0.000 0.216 29 P C 1.052 178.270 177.300 -0.136 0.000 1.153 29 P CA 1.609 64.591 63.100 -0.197 0.000 0.848 29 P CB 0.206 31.813 31.700 -0.154 0.000 0.787 30 G N -0.473 108.281 108.800 -0.077 0.000 2.623 30 G HA2 0.218 4.178 3.960 0.000 0.000 0.214 30 G HA3 0.218 4.178 3.960 0.000 0.000 0.214 30 G C 0.973 175.844 174.900 -0.049 0.000 1.138 30 G CA 0.508 45.571 45.100 -0.062 0.000 0.794 30 G HN 0.518 nan 8.290 nan 0.000 0.535 31 A N -0.146 122.650 122.820 -0.039 0.000 2.297 31 A HA 0.527 4.847 4.320 0.000 0.000 0.279 31 A C 0.423 177.989 177.584 -0.031 0.000 1.219 31 A CA 0.659 52.680 52.037 -0.026 0.000 0.827 31 A CB -0.070 18.924 19.000 -0.011 0.000 1.129 31 A HN 0.208 nan 8.150 nan 0.000 0.511 32 T N -0.972 113.570 114.554 -0.020 0.000 2.893 32 T HA 0.573 4.923 4.350 0.000 0.000 0.293 32 T C -1.071 173.622 174.700 -0.012 0.000 1.027 32 T CA -0.300 61.787 62.100 -0.020 0.000 0.988 32 T CB 1.508 70.365 68.868 -0.017 0.000 1.043 32 T HN 0.634 nan 8.240 nan 0.000 0.461 33 V N 1.963 121.869 119.914 -0.014 0.000 2.841 33 V HA 0.518 4.638 4.120 0.000 0.000 0.310 33 V C -0.385 175.705 176.094 -0.007 0.000 1.090 33 V CA -0.973 61.324 62.300 -0.006 0.000 0.930 33 V CB 2.144 33.966 31.823 -0.002 0.000 1.014 33 V HN 0.902 nan 8.190 nan 0.000 0.425 34 E N 3.149 123.348 120.200 -0.001 0.000 2.191 34 E HA 0.409 4.759 4.350 0.000 0.000 0.278 34 E C -1.104 175.499 176.600 0.005 0.000 0.972 34 E CA -0.749 55.652 56.400 0.001 0.000 0.804 34 E CB 1.344 31.046 29.700 0.003 0.000 1.110 34 E HN 0.477 nan 8.360 nan 0.000 0.394 35 L N 7.870 129.097 121.223 0.007 0.000 2.598 35 L HA 0.175 4.516 4.340 0.000 0.000 0.241 35 L C -1.565 175.315 176.870 0.017 0.000 1.244 35 L CA -1.643 53.205 54.840 0.014 0.000 1.198 35 L CB 0.075 42.144 42.059 0.017 0.000 1.448 35 L HN 0.578 nan 8.230 nan 0.000 0.406 36 P HA -0.174 nan 4.420 nan 0.000 0.217 36 P C 0.766 178.077 177.300 0.019 0.000 1.148 36 P CA 0.978 64.087 63.100 0.016 0.000 0.834 36 P CB -0.142 31.567 31.700 0.014 0.000 0.783 37 V N -0.429 119.498 119.914 0.022 0.000 2.441 37 V HA 0.203 4.323 4.120 0.000 0.000 0.279 37 V C 0.237 176.349 176.094 0.029 0.000 0.990 37 V CA 0.260 62.576 62.300 0.027 0.000 1.116 37 V CB -1.270 30.573 31.823 0.033 0.000 0.977 37 V HN 0.044 nan 8.190 nan 0.000 0.470 38 L N 5.979 127.218 121.223 0.027 0.000 2.666 38 L HA 0.606 4.946 4.340 0.000 0.000 0.259 38 L C -1.741 175.147 176.870 0.030 0.000 0.919 38 L CA -0.523 54.334 54.840 0.029 0.000 0.927 38 L CB 1.939 44.015 42.059 0.028 0.000 1.423 38 L HN 0.509 nan 8.230 nan 0.000 0.426 39 L N 5.859 127.102 121.223 0.033 0.000 2.401 39 L HA 0.736 5.076 4.340 0.000 0.000 0.266 39 L C -0.250 176.657 176.870 0.063 0.000 0.991 39 L CA -0.853 54.011 54.840 0.040 0.000 0.818 39 L CB 1.536 43.613 42.059 0.031 0.000 1.321 39 L HN 0.655 nan 8.230 nan 0.000 0.413 40 L N 0.782 122.051 121.223 0.077 0.000 0.586 40 L HA 0.029 4.369 4.340 0.000 0.000 0.356 40 L C 0.151 177.112 176.870 0.151 0.000 0.958 40 L CA 0.711 55.625 54.840 0.124 0.000 1.223 40 L CB -1.442 40.729 42.059 0.187 0.000 0.019 40 L HN 0.986 nan 8.230 nan 0.000 0.091 41 G N -1.190 107.722 108.800 0.187 0.000 2.649 41 G HA2 0.585 4.545 3.960 0.000 0.000 0.290 41 G HA3 0.585 4.545 3.960 0.000 0.000 0.290 41 G C 0.563 175.545 174.900 0.136 0.000 1.426 41 G CA 0.154 45.359 45.100 0.176 0.000 0.794 41 G HN 1.129 nan 8.290 nan 0.000 0.483 42 G N -0.845 108.013 108.800 0.096 0.000 2.534 42 G HA2 0.155 4.115 3.960 0.000 0.000 0.217 42 G HA3 0.155 4.115 3.960 0.000 0.000 0.217 42 G C 0.421 175.218 174.900 -0.173 0.000 1.128 42 G CA 0.731 45.769 45.100 -0.105 0.000 0.784 42 G HN 0.396 nan 8.290 nan 0.000 0.542 43 E N 0.772 120.923 120.200 -0.081 0.000 3.105 43 E HA 0.222 4.572 4.350 0.000 0.000 0.219 43 E C -0.348 176.219 176.600 -0.054 0.000 1.064 43 E CA -0.494 55.863 56.400 -0.071 0.000 1.342 43 E CB -0.046 29.632 29.700 -0.037 0.000 1.295 43 E HN 0.379 nan 8.360 nan 0.000 0.438 44 K N -0.160 120.197 120.400 -0.072 0.000 5.349 44 K HA -0.166 4.154 4.320 0.000 0.000 0.360 44 K C 0.468 177.064 176.600 -0.006 0.000 0.960 44 K CA 0.683 56.947 56.287 -0.038 0.000 1.134 44 K CB -1.456 31.020 32.500 -0.038 0.000 1.782 44 K HN 0.196 nan 8.250 nan 0.000 0.408 45 T N -0.306 114.258 114.554 0.017 0.000 3.004 45 T HA 0.115 4.466 4.350 0.000 0.000 0.243 45 T C 1.224 175.940 174.700 0.026 0.000 1.020 45 T CA 0.387 62.502 62.100 0.025 0.000 1.145 45 T CB 0.223 69.116 68.868 0.041 0.000 0.876 45 T HN 0.515 nan 8.240 nan 0.000 0.449 46 V N 1.110 121.046 119.914 0.036 0.000 3.788 46 V HA -0.190 3.930 4.120 0.000 0.000 0.539 46 V C -1.088 175.024 176.094 0.030 0.000 0.682 46 V CA 0.751 63.071 62.300 0.033 0.000 2.105 46 V CB -0.319 31.517 31.823 0.021 0.000 2.497 46 V HN 0.769 nan 8.190 nan 0.000 0.519 47 V N -0.466 119.463 119.914 0.025 0.000 2.538 47 V HA 0.752 4.872 4.120 0.000 0.000 0.265 47 V C 1.106 177.210 176.094 0.016 0.000 0.977 47 V CA 0.559 62.871 62.300 0.021 0.000 0.852 47 V CB 0.381 32.217 31.823 0.022 0.000 1.058 47 V HN 2.063 nan 8.190 nan 0.000 0.462 48 G N 4.047 112.855 108.800 0.013 0.000 2.656 48 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 48 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 48 G C 0.714 175.620 174.900 0.010 0.000 1.130 48 G CA 2.100 47.206 45.100 0.010 0.000 0.758 48 G HN 1.155 nan 8.290 nan 0.000 0.608 49 T N -3.879 110.681 114.554 0.010 0.000 2.678 49 T HA 0.576 4.926 4.350 0.000 0.000 0.260 49 T C -1.854 172.852 174.700 0.011 0.000 0.932 49 T CA -0.823 61.283 62.100 0.009 0.000 1.043 49 T CB 1.404 70.277 68.868 0.008 0.000 1.413 49 T HN -0.129 nan 8.240 nan 0.000 0.568 50 P HA -0.017 nan 4.420 nan 0.000 0.213 50 P C 0.474 177.782 177.300 0.013 0.000 1.170 50 P CA 0.817 63.923 63.100 0.010 0.000 0.902 50 P CB -0.290 31.415 31.700 0.009 0.000 0.789 51 V N -1.358 118.564 119.914 0.013 0.000 3.262 51 V HA 0.208 4.328 4.120 0.000 0.000 0.313 51 V C 0.664 176.768 176.094 0.017 0.000 1.070 51 V CA -0.564 61.745 62.300 0.016 0.000 1.049 51 V CB 1.613 33.445 31.823 0.015 0.000 1.157 51 V HN -0.245 nan 8.190 nan 0.000 0.454 52 V N 1.103 121.029 119.914 0.020 0.000 2.260 52 V HA 0.241 4.361 4.120 0.000 0.000 0.262 52 V C 1.062 177.166 176.094 0.018 0.000 1.163 52 V CA 0.311 62.623 62.300 0.020 0.000 1.194 52 V CB -0.803 31.036 31.823 0.026 0.000 1.339 52 V HN 0.996 nan 8.190 nan 0.000 0.492 53 E N 3.666 123.875 120.200 0.015 0.000 2.831 53 E HA -0.305 4.045 4.350 0.000 0.000 0.227 53 E C 1.264 177.872 176.600 0.013 0.000 0.895 53 E CA 2.186 58.594 56.400 0.013 0.000 1.313 53 E CB -0.403 29.303 29.700 0.011 0.000 1.338 53 E HN 0.762 nan 8.360 nan 0.000 0.485 54 G N 0.204 109.012 108.800 0.012 0.000 3.101 54 G HA2 0.450 4.410 3.960 0.000 0.000 0.272 54 G HA3 0.450 4.410 3.960 0.000 0.000 0.272 54 G C -0.846 174.062 174.900 0.014 0.000 0.801 54 G CA 0.428 45.535 45.100 0.012 0.000 1.978 54 G HN 0.566 nan 8.290 nan 0.000 0.591 55 A N 0.683 123.513 122.820 0.016 0.000 2.586 55 A HA 0.791 5.111 4.320 0.000 0.000 0.296 55 A C -0.416 177.179 177.584 0.018 0.000 1.040 55 A CA -0.071 51.977 52.037 0.018 0.000 0.701 55 A CB 0.859 19.873 19.000 0.023 0.000 1.277 55 A HN 1.799 nan 8.150 nan 0.000 0.413 56 S N -0.094 115.617 115.700 0.018 0.000 2.560 56 S HA 0.588 5.058 4.470 0.000 0.000 0.283 56 S C -1.143 173.466 174.600 0.015 0.000 1.141 56 S CA -0.216 57.994 58.200 0.017 0.000 0.902 56 S CB 0.811 64.019 63.200 0.013 0.000 1.104 56 S HN 2.205 nan 8.310 nan 0.000 0.454 57 V N 3.225 123.148 119.914 0.015 0.000 2.465 57 V HA 0.704 4.824 4.120 0.000 0.000 0.279 57 V C -0.504 175.592 176.094 0.004 0.000 1.045 57 V CA -0.240 62.066 62.300 0.011 0.000 0.938 57 V CB 1.181 33.010 31.823 0.011 0.000 0.986 57 V HN 0.896 nan 8.190 nan 0.000 0.467 58 V N 6.648 126.562 119.914 -0.000 0.000 2.472 58 V HA 0.884 5.004 4.120 0.000 0.000 0.290 58 V C 0.359 176.445 176.094 -0.014 0.000 1.037 58 V CA 0.076 62.372 62.300 -0.006 0.000 0.908 58 V CB 1.141 32.961 31.823 -0.005 0.000 0.985 58 V HN 1.184 nan 8.190 nan 0.000 0.454 59 A N 3.419 126.227 122.820 -0.021 0.000 2.486 59 A HA 0.726 5.046 4.320 0.000 0.000 0.300 59 A C -0.746 176.815 177.584 -0.038 0.000 1.048 59 A CA -0.642 51.375 52.037 -0.033 0.000 0.696 59 A CB 1.572 20.545 19.000 -0.044 0.000 1.278 59 A HN 0.814 nan 8.150 nan 0.000 0.405 60 E N 1.471 121.643 120.200 -0.046 0.000 2.174 60 E HA 0.448 4.798 4.350 0.000 0.000 0.282 60 E C -0.376 176.179 176.600 -0.075 0.000 0.992 60 E CA -0.561 55.808 56.400 -0.052 0.000 0.803 60 E CB 1.488 31.159 29.700 -0.048 0.000 1.090 60 E HN 0.832 nan 8.360 nan 0.000 0.396 61 V N 5.710 125.572 119.914 -0.086 0.000 2.614 61 V HA 0.026 4.146 4.120 0.000 0.000 0.291 61 V C 0.495 176.493 176.094 -0.160 0.000 1.049 61 V CA -0.313 61.908 62.300 -0.131 0.000 1.038 61 V CB 0.792 32.530 31.823 -0.141 0.000 0.980 61 V HN 0.777 nan 8.190 nan 0.000 0.481 62 L N 5.482 126.591 121.223 -0.190 0.000 2.185 62 L HA 0.568 4.908 4.340 0.000 0.000 0.198 62 L C 1.254 177.979 176.870 -0.240 0.000 1.079 62 L CA 1.721 56.455 54.840 -0.178 0.000 0.780 62 L CB -1.624 40.344 42.059 -0.152 0.000 0.955 62 L HN 0.944 nan 8.230 nan 0.000 0.462 63 G N -2.465 106.140 108.800 -0.326 0.000 2.782 63 G HA2 0.531 4.491 3.960 0.000 0.000 0.304 63 G HA3 0.531 4.491 3.960 0.000 0.000 0.304 63 G C -1.128 173.450 174.900 -0.537 0.000 1.315 63 G CA -0.372 44.491 45.100 -0.396 0.000 0.791 63 G HN 0.100 nan 8.290 nan 0.000 0.519 64 H N -1.491 117.492 119.070 -0.145 0.000 3.436 64 H HA 0.851 5.407 4.556 0.000 0.000 0.312 64 H C 0.510 175.823 175.328 -0.025 0.000 1.675 64 H CA 0.222 56.190 56.048 -0.133 0.000 1.361 64 H CB 1.411 31.150 29.762 -0.038 0.000 1.731 64 H HN 1.539 nan 8.280 nan 0.000 0.732 65 G N -0.060 108.940 108.800 0.333 0.000 2.346 65 G HA2 0.198 4.158 3.960 0.000 0.000 0.294 65 G HA3 0.198 4.158 3.960 0.000 0.000 0.294 65 G C -1.560 173.577 174.900 0.395 0.000 1.294 65 G CA -1.052 44.302 45.100 0.423 0.000 0.962 65 G HN 0.426 nan 8.290 nan 0.000 0.508 66 R N -0.761 119.810 120.500 0.118 0.000 2.670 66 R HA 0.682 5.022 4.340 0.000 0.000 0.289 66 R C 0.709 176.772 176.300 -0.395 0.000 0.965 66 R CA 0.291 56.310 56.100 -0.135 0.000 0.899 66 R CB 1.873 32.119 30.300 -0.091 0.000 1.173 66 R HN 1.009 nan 8.270 nan 0.000 0.456 67 G N 1.117 109.609 108.800 -0.514 0.000 2.522 67 G HA2 0.272 4.232 3.960 0.000 0.000 0.304 67 G HA3 0.272 4.232 3.960 0.000 0.000 0.304 67 G C -0.722 174.018 174.900 -0.266 0.000 1.210 67 G CA -0.485 44.311 45.100 -0.506 0.000 0.960 67 G HN 0.320 nan 8.290 nan 0.000 0.497 68 K N -0.076 120.208 120.400 -0.194 0.000 2.586 68 K HA -0.038 4.282 4.320 0.000 0.000 0.280 68 K C 0.633 177.169 176.600 -0.106 0.000 0.972 68 K CA 0.297 56.515 56.287 -0.116 0.000 1.040 68 K CB 0.347 32.800 32.500 -0.078 0.000 0.870 68 K HN 0.496 nan 8.250 nan 0.000 0.497 69 K N 3.513 123.867 120.400 -0.077 0.000 2.270 69 K HA 0.245 4.565 4.320 0.000 0.000 0.276 69 K C -0.507 176.082 176.600 -0.019 0.000 1.023 69 K CA -0.203 56.049 56.287 -0.059 0.000 0.955 69 K CB 0.418 32.892 32.500 -0.042 0.000 0.975 69 K HN 0.514 nan 8.250 nan 0.000 0.471 70 I N 5.187 125.767 120.570 0.016 0.000 2.441 70 I HA 0.210 4.380 4.170 0.000 0.000 0.295 70 I C -0.480 175.674 176.117 0.062 0.000 0.994 70 I CA -0.917 60.413 61.300 0.050 0.000 1.144 70 I CB 1.668 39.728 38.000 0.099 0.000 1.314 70 I HN 0.463 nan 8.210 nan 0.000 0.445 71 L N 6.909 128.155 121.223 0.039 0.000 2.315 71 L HA 0.249 4.589 4.340 0.000 0.000 0.278 71 L C -0.076 176.813 176.870 0.032 0.000 1.088 71 L CA -0.793 54.067 54.840 0.034 0.000 0.899 71 L CB 0.635 42.705 42.059 0.019 0.000 1.277 71 L HN 0.433 nan 8.230 nan 0.000 0.431 72 V N 1.015 120.950 119.914 0.036 0.000 2.352 72 V HA 0.326 4.446 4.120 0.000 0.000 0.253 72 V C 0.558 176.665 176.094 0.021 0.000 1.083 72 V CA -0.319 61.993 62.300 0.020 0.000 0.993 72 V CB 0.117 31.935 31.823 -0.009 0.000 1.111 72 V HN 0.704 nan 8.190 nan 0.000 0.490 73 S N 3.849 119.567 115.700 0.030 0.000 2.478 73 S HA 0.702 5.172 4.470 0.000 0.000 0.312 73 S C -0.585 174.059 174.600 0.074 0.000 1.094 73 S CA -0.982 57.241 58.200 0.039 0.000 1.081 73 S CB 1.728 64.949 63.200 0.035 0.000 1.007 73 S HN 0.754 nan 8.310 nan 0.000 0.475 74 K N 1.561 122.016 120.400 0.092 0.000 2.095 74 K HA 0.700 5.020 4.320 0.000 0.000 0.252 74 K C -1.274 175.476 176.600 0.250 0.000 0.977 74 K CA -0.677 55.715 56.287 0.175 0.000 0.900 74 K CB 1.121 33.760 32.500 0.230 0.000 1.060 74 K HN 0.652 nan 8.250 nan 0.000 0.449 75 F N 0.930 120.966 119.950 0.143 0.000 2.604 75 F HA 0.385 4.912 4.527 0.000 0.000 0.316 75 F C -1.716 174.195 175.800 0.184 0.000 1.136 75 F CA -0.683 57.405 58.000 0.147 0.000 0.989 75 F CB 1.486 40.525 39.000 0.065 0.000 1.258 75 F HN 0.271 nan 8.300 nan 0.000 0.451 76 K N 4.567 124.673 120.400 -0.490 0.000 2.345 76 K HA 0.817 5.137 4.320 0.000 0.000 0.255 76 K C -0.635 175.510 176.600 -0.758 0.000 0.934 76 K CA -0.966 55.100 56.287 -0.367 0.000 0.801 76 K CB 2.045 34.429 32.500 -0.194 0.000 1.137 76 K HN 0.777 nan 8.250 nan 0.000 0.424 77 A N 2.145 124.810 122.820 -0.257 0.000 2.346 77 A HA 0.174 4.494 4.320 0.000 0.000 0.252 77 A C 0.032 177.574 177.584 -0.070 0.000 1.089 77 A CA -0.042 51.965 52.037 -0.051 0.000 0.797 77 A CB 0.041 19.171 19.000 0.217 0.000 1.047 77 A HN 0.905 nan 8.150 nan 0.000 0.494 78 K N -0.934 119.464 120.400 -0.004 0.000 2.884 78 K HA -0.187 4.133 4.320 0.000 0.000 0.247 78 K C 0.325 176.903 176.600 -0.036 0.000 0.951 78 K CA 0.980 57.265 56.287 -0.005 0.000 0.706 78 K CB -1.587 30.920 32.500 0.011 0.000 1.240 78 K HN 0.693 nan 8.250 nan 0.000 0.484 79 V N -0.232 119.636 119.914 -0.076 0.000 3.392 79 V HA -0.001 4.119 4.120 0.000 0.000 0.294 79 V C -0.215 175.851 176.094 -0.047 0.000 1.561 79 V CA 0.250 62.513 62.300 -0.062 0.000 1.056 79 V CB 0.273 32.048 31.823 -0.080 0.000 0.882 79 V HN 0.405 nan 8.190 nan 0.000 0.440 80 Q N -0.038 119.715 119.800 -0.079 0.000 2.481 80 Q HA -0.240 4.100 4.340 0.000 0.000 0.283 80 Q C -0.620 175.363 176.000 -0.028 0.000 1.292 80 Q CA 1.098 56.867 55.803 -0.056 0.000 0.819 80 Q CB -2.230 26.496 28.738 -0.019 0.000 1.202 80 Q HN 0.827 nan 8.270 nan 0.000 0.446 81 Y N 0.182 120.332 120.300 -0.249 0.000 2.345 81 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 81 Y C -0.315 175.455 175.900 -0.216 0.000 0.959 81 Y CA -0.822 57.160 58.100 -0.197 0.000 1.204 81 Y CB 0.800 39.152 38.460 -0.181 0.000 1.135 81 Y HN -0.016 nan 8.280 nan 0.000 0.477 82 R N 4.880 125.096 120.500 -0.473 0.000 2.575 82 R HA 0.598 4.938 4.340 0.000 0.000 0.293 82 R C -1.402 174.647 176.300 -0.419 0.000 0.983 82 R CA -0.874 55.036 56.100 -0.316 0.000 0.887 82 R CB 1.545 31.800 30.300 -0.075 0.000 1.184 82 R HN 0.532 nan 8.270 nan 0.000 0.445 83 R N 1.965 122.266 120.500 -0.332 0.000 2.514 83 R HA 0.361 4.701 4.340 0.000 0.000 0.296 83 R C -1.001 175.246 176.300 -0.088 0.000 1.012 83 R CA -0.790 55.166 56.100 -0.240 0.000 0.897 83 R CB 2.398 32.524 30.300 -0.289 0.000 1.184 83 R HN 0.514 nan 8.270 nan 0.000 0.440 84 K N 2.505 122.871 120.400 -0.058 0.000 2.274 84 K HA 0.380 4.700 4.320 0.000 0.000 0.262 84 K C -1.013 175.581 176.600 -0.010 0.000 0.961 84 K CA -0.624 55.651 56.287 -0.019 0.000 0.833 84 K CB 1.266 33.759 32.500 -0.013 0.000 1.102 84 K HN 0.264 nan 8.250 nan 0.000 0.436 85 K N 2.029 122.433 120.400 0.005 0.000 2.397 85 K HA 0.442 4.762 4.320 0.000 0.000 0.253 85 K C -0.885 175.739 176.600 0.041 0.000 0.932 85 K CA -0.516 55.782 56.287 0.018 0.000 0.795 85 K CB 1.937 34.444 32.500 0.012 0.000 1.159 85 K HN 0.704 nan 8.250 nan 0.000 0.424 86 G N 2.042 110.871 108.800 0.048 0.000 2.377 86 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 86 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 86 G C -1.383 173.591 174.900 0.124 0.000 1.150 86 G CA -0.036 45.099 45.100 0.059 0.000 0.847 86 G HN 0.693 nan 8.290 nan 0.000 0.501 87 H N 0.356 119.418 119.070 -0.012 0.000 3.099 87 H HA 0.497 5.053 4.556 0.000 0.000 0.342 87 H C -0.709 174.604 175.328 -0.024 0.000 1.054 87 H CA -0.748 55.292 56.048 -0.014 0.000 1.328 87 H CB 1.076 30.833 29.762 -0.009 0.000 1.876 87 H HN 0.476 nan 8.280 nan 0.000 0.495 88 R N 3.997 124.139 120.500 -0.597 0.000 2.435 88 R HA 0.259 4.599 4.340 0.000 0.000 0.308 88 R C -0.741 175.208 176.300 -0.586 0.000 0.975 88 R CA -1.137 54.676 56.100 -0.477 0.000 0.867 88 R CB 1.817 31.972 30.300 -0.240 0.000 1.171 88 R HN 0.486 nan 8.270 nan 0.000 0.470 89 Q N 4.267 123.760 119.800 -0.512 0.000 2.313 89 Q HA 0.192 4.532 4.340 0.000 0.000 0.266 89 Q C -2.076 173.834 176.000 -0.149 0.000 0.989 89 Q CA -1.611 54.040 55.803 -0.254 0.000 0.890 89 Q CB 1.195 29.889 28.738 -0.073 0.000 1.200 89 Q HN 0.367 nan 8.270 nan 0.000 0.396 90 P HA 0.184 nan 4.420 nan 0.000 0.284 90 P C -1.137 176.278 177.300 0.191 0.000 1.253 90 P CA -0.188 62.948 63.100 0.061 0.000 0.800 90 P CB 0.643 32.370 31.700 0.045 0.000 0.961 91 Y N -1.087 119.217 120.300 0.007 0.000 2.669 91 Y HA 0.795 5.345 4.550 0.000 0.000 0.335 91 Y C -0.956 174.987 175.900 0.072 0.000 1.116 91 Y CA -2.177 55.937 58.100 0.022 0.000 1.081 91 Y CB 0.279 38.742 38.460 0.006 0.000 1.297 91 Y HN 0.427 nan 8.280 nan 0.000 0.484 92 T N -1.021 113.481 114.554 -0.087 0.000 3.066 92 T HA 0.397 4.747 4.350 0.000 0.000 0.318 92 T C -1.071 173.461 174.700 -0.280 0.000 0.979 92 T CA -0.746 61.276 62.100 -0.131 0.000 1.025 92 T CB 0.807 69.764 68.868 0.148 0.000 1.002 92 T HN 0.682 nan 8.240 nan 0.000 0.453 93 E N 2.868 122.804 120.200 -0.440 0.000 2.366 93 E HA 0.319 4.669 4.350 0.000 0.000 0.266 93 E C -0.298 176.172 176.600 -0.217 0.000 1.015 93 E CA -0.140 56.070 56.400 -0.317 0.000 0.906 93 E CB 0.717 30.229 29.700 -0.313 0.000 0.979 93 E HN 0.555 nan 8.360 nan 0.000 0.443 94 L N 3.650 124.772 121.223 -0.169 0.000 2.319 94 L HA 0.540 4.880 4.340 0.000 0.000 0.267 94 L C -0.476 176.329 176.870 -0.109 0.000 1.011 94 L CA -0.965 53.796 54.840 -0.132 0.000 0.818 94 L CB 1.399 43.386 42.059 -0.121 0.000 1.316 94 L HN 0.389 nan 8.230 nan 0.000 0.432 95 L N 3.429 124.599 121.223 -0.088 0.000 2.372 95 L HA 0.422 4.762 4.340 0.000 0.000 0.273 95 L C -0.534 176.303 176.870 -0.055 0.000 0.989 95 L CA -0.814 53.985 54.840 -0.068 0.000 0.841 95 L CB 1.502 43.524 42.059 -0.062 0.000 1.225 95 L HN 0.435 nan 8.230 nan 0.000 0.414 96 I N 5.180 125.720 120.570 -0.050 0.000 2.668 96 I HA -0.005 4.165 4.170 0.000 0.000 0.285 96 I C 1.071 177.172 176.117 -0.027 0.000 1.168 96 I CA 0.343 61.621 61.300 -0.037 0.000 1.424 96 I CB 0.585 38.565 38.000 -0.033 0.000 1.377 96 I HN 0.678 nan 8.210 nan 0.000 0.560 97 K N 5.941 126.328 120.400 -0.022 0.000 2.103 97 K HA 0.096 4.416 4.320 0.000 0.000 0.215 97 K C 0.475 177.070 176.600 -0.008 0.000 1.027 97 K CA 0.693 56.970 56.287 -0.016 0.000 0.953 97 K CB 0.018 32.509 32.500 -0.016 0.000 0.904 97 K HN 0.775 nan 8.250 nan 0.000 0.454 98 E N 1.115 121.313 120.200 -0.004 0.000 2.299 98 E HA 0.350 4.700 4.350 0.000 0.000 0.265 98 E C -0.430 176.174 176.600 0.007 0.000 0.911 98 E CA -0.684 55.718 56.400 0.003 0.000 0.789 98 E CB 1.488 31.190 29.700 0.003 0.000 1.246 98 E HN 0.029 nan 8.360 nan 0.000 0.427 99 I N 1.176 121.755 120.570 0.015 0.000 2.417 99 I HA 0.288 4.458 4.170 0.000 0.000 0.283 99 I C -0.265 175.866 176.117 0.023 0.000 1.121 99 I CA -0.755 60.558 61.300 0.022 0.000 1.211 99 I CB -0.875 37.146 38.000 0.034 0.000 1.492 99 I HN 0.570 nan 8.210 nan 0.000 0.522 100 R N 2.559 123.070 120.500 0.018 0.000 2.221 100 R HA 0.804 5.144 4.340 0.000 0.000 0.327 100 R C 0.017 176.329 176.300 0.019 0.000 1.033 100 R CA -0.428 55.682 56.100 0.017 0.000 0.887 100 R CB 1.126 31.433 30.300 0.012 0.000 1.057 100 R HN 0.526 nan 8.270 nan 0.000 0.455 101 G N 0.000 108.813 108.800 0.021 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.022 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925