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 2wrj_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 0.000 176.464 176.300 0.273 0.000 1.140 1 M CA 0.000 55.383 55.300 0.138 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 F N -0.601 119.358 119.950 0.015 0.000 4.610 2 F HA 0.637 5.164 4.527 0.000 0.000 0.333 2 F C -1.218 174.595 175.800 0.023 0.000 1.012 2 F CA 0.918 58.929 58.000 0.018 0.000 0.847 2 F CB 0.038 39.047 39.000 0.016 0.000 2.046 2 F HN 1.028 nan 8.300 nan 0.000 0.454 3 A N 1.082 124.094 122.820 0.320 0.000 2.435 3 A HA 0.125 4.445 4.320 0.000 0.000 0.686 3 A C -1.378 176.231 177.584 0.041 0.000 0.138 3 A CA 0.065 52.205 52.037 0.171 0.000 0.024 3 A CB -1.749 17.304 19.000 0.089 0.000 3.974 3 A HN 0.788 nan 8.150 nan 0.000 0.548 4 I N 3.422 124.055 120.570 0.105 0.000 2.428 4 I HA 0.413 4.583 4.170 0.000 0.000 0.279 4 I C 0.429 176.580 176.117 0.057 0.000 1.040 4 I CA -0.643 60.696 61.300 0.064 0.000 1.171 4 I CB 1.342 39.401 38.000 0.099 0.000 1.312 4 I HN 0.768 nan 8.210 nan 0.000 0.470 5 V N 7.022 126.974 119.914 0.064 0.000 2.863 5 V HA 0.454 4.574 4.120 0.000 0.000 0.307 5 V C -0.316 175.816 176.094 0.064 0.000 1.061 5 V CA -0.289 62.053 62.300 0.071 0.000 1.024 5 V CB 1.891 33.766 31.823 0.087 0.000 1.049 5 V HN 0.705 nan 8.190 nan 0.000 0.471 6 K N 3.073 123.503 120.400 0.049 0.000 2.463 6 K HA 0.615 4.935 4.320 0.000 0.000 0.255 6 K C -1.245 175.387 176.600 0.054 0.000 0.942 6 K CA -0.289 56.007 56.287 0.016 0.000 0.814 6 K CB 1.686 34.180 32.500 -0.010 0.000 1.122 6 K HN 0.872 nan 8.250 nan 0.000 0.425 7 T N 1.421 116.024 114.554 0.082 0.000 3.047 7 T HA 0.464 4.814 4.350 0.000 0.000 0.340 7 T C 0.067 174.842 174.700 0.125 0.000 1.421 7 T CA 0.637 62.802 62.100 0.108 0.000 1.090 7 T CB 1.054 70.005 68.868 0.138 0.000 1.292 7 T HN 0.864 nan 8.240 nan 0.000 0.480 8 G N 1.612 110.462 108.800 0.083 0.000 2.143 8 G HA2 0.132 4.092 3.960 0.000 0.000 0.248 8 G HA3 0.132 4.092 3.960 0.000 0.000 0.248 8 G C 1.399 176.326 174.900 0.046 0.000 0.991 8 G CA 1.059 46.207 45.100 0.079 0.000 0.689 8 G HN 2.291 nan 8.290 nan 0.000 0.522 9 G N -1.641 107.170 108.800 0.018 0.000 2.199 9 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 9 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 9 G C 0.207 175.080 174.900 -0.046 0.000 0.982 9 G CA 1.336 46.432 45.100 -0.007 0.000 0.632 9 G HN 1.198 nan 8.290 nan 0.000 0.529 10 K N 0.386 120.738 120.400 -0.081 0.000 2.385 10 K HA 0.636 4.956 4.320 0.000 0.000 0.248 10 K C 0.098 176.428 176.600 -0.449 0.000 0.955 10 K CA -0.758 55.387 56.287 -0.236 0.000 0.816 10 K CB 1.558 33.916 32.500 -0.237 0.000 1.250 10 K HN 0.437 nan 8.250 nan 0.000 0.434 11 Q N 1.337 120.799 119.800 -0.564 0.000 2.297 11 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 11 Q C -1.034 174.478 176.000 -0.813 0.000 1.045 11 Q CA -0.939 54.545 55.803 -0.532 0.000 0.861 11 Q CB 1.594 30.209 28.738 -0.205 0.000 1.344 11 Q HN 0.479 nan 8.270 nan 0.000 0.452 12 Y N -1.112 119.180 120.300 -0.012 0.000 2.644 12 Y HA 0.456 5.006 4.550 0.000 0.000 0.338 12 Y C -0.699 175.164 175.900 -0.062 0.000 1.119 12 Y CA -1.293 56.787 58.100 -0.032 0.000 1.060 12 Y CB 1.923 40.364 38.460 -0.031 0.000 1.294 12 Y HN 0.621 nan 8.280 nan 0.000 0.472 13 R N 2.072 122.614 120.500 0.069 0.000 2.233 13 R HA 0.616 4.956 4.340 0.000 0.000 0.334 13 R C -1.445 174.774 176.300 -0.136 0.000 1.037 13 R CA -0.490 55.534 56.100 -0.127 0.000 0.920 13 R CB 0.137 30.315 30.300 -0.204 0.000 1.137 13 R HN 0.609 nan 8.270 nan 0.000 0.492 14 V N 0.122 119.959 119.914 -0.129 0.000 2.834 14 V HA 0.656 4.776 4.120 0.000 0.000 0.313 14 V C -0.133 175.883 176.094 -0.131 0.000 1.060 14 V CA -0.626 61.616 62.300 -0.096 0.000 0.989 14 V CB 1.754 33.558 31.823 -0.032 0.000 1.041 14 V HN 0.824 nan 8.190 nan 0.000 0.459 15 E N 1.825 121.975 120.200 -0.083 0.000 2.442 15 E HA 0.425 4.775 4.350 0.000 0.000 0.271 15 E C -2.225 174.360 176.600 -0.025 0.000 1.002 15 E CA -1.687 54.679 56.400 -0.056 0.000 0.864 15 E CB 2.302 31.963 29.700 -0.065 0.000 1.573 15 E HN 0.523 nan 8.360 nan 0.000 0.456 16 P HA -0.249 nan 4.420 nan 0.000 0.222 16 P C 0.241 177.536 177.300 -0.009 0.000 0.821 16 P CA 1.457 64.555 63.100 -0.002 0.000 1.062 16 P CB -0.106 31.596 31.700 0.002 0.000 0.720 17 G N -1.546 107.247 108.800 -0.012 0.000 2.701 17 G HA2 0.561 4.521 3.960 0.000 0.000 0.300 17 G HA3 0.561 4.521 3.960 0.000 0.000 0.300 17 G C -0.429 174.460 174.900 -0.019 0.000 1.410 17 G CA -0.292 44.800 45.100 -0.015 0.000 1.014 17 G HN 0.408 nan 8.290 nan 0.000 0.509 18 L N -0.019 121.189 121.223 -0.024 0.000 1.353 18 L HA 0.553 4.893 4.340 0.000 0.000 0.037 18 L C -0.277 176.572 176.870 -0.035 0.000 1.682 18 L CA 0.287 55.110 54.840 -0.028 0.000 1.015 18 L CB -1.441 40.599 42.059 -0.032 0.000 1.895 18 L HN 1.111 nan 8.230 nan 0.000 0.402 19 K N 0.358 120.727 120.400 -0.052 0.000 7.206 19 K HA -0.082 4.238 4.320 0.000 0.000 0.574 19 K C -0.601 175.959 176.600 -0.067 0.000 2.585 19 K CA 1.473 57.715 56.287 -0.075 0.000 2.031 19 K CB -0.373 32.086 32.500 -0.069 0.000 2.135 19 K HN 0.564 nan 8.250 nan 0.000 0.221 20 L N 1.759 122.920 121.223 -0.104 0.000 2.790 20 L HA 0.647 4.987 4.340 0.000 0.000 0.219 20 L C 0.161 176.995 176.870 -0.060 0.000 2.006 20 L CA -0.076 54.715 54.840 -0.081 0.000 2.500 20 L CB -0.248 41.742 42.059 -0.114 0.000 2.732 20 L HN 0.818 nan 8.230 nan 0.000 0.605 21 R N 0.229 120.685 120.500 -0.074 0.000 2.549 21 R HA 0.628 4.968 4.340 0.000 0.000 0.267 21 R C -0.724 175.522 176.300 -0.090 0.000 1.045 21 R CA -0.559 55.559 56.100 0.030 0.000 1.115 21 R CB 0.182 30.417 30.300 -0.108 0.000 1.121 21 R HN 0.337 nan 8.270 nan 0.000 0.543 22 V N -3.296 116.626 119.914 0.013 0.000 3.076 22 V HA 0.368 4.488 4.120 0.000 0.000 0.374 22 V C -0.695 175.453 176.094 0.089 0.000 1.303 22 V CA -0.957 61.325 62.300 -0.030 0.000 1.602 22 V CB -0.531 31.234 31.823 -0.097 0.000 1.167 22 V HN 0.737 nan 8.190 nan 0.000 0.596 23 E N 0.446 120.717 120.200 0.119 0.000 8.880 23 E HA -0.190 4.160 4.350 0.000 0.000 0.183 23 E C -0.361 176.293 176.600 0.090 0.000 1.450 23 E CA 0.474 56.941 56.400 0.113 0.000 2.521 23 E CB -0.108 29.653 29.700 0.101 0.000 1.229 23 E HN 0.700 nan 8.360 nan 0.000 0.443 24 K N 0.696 121.118 120.400 0.038 0.000 2.201 24 K HA 0.498 4.818 4.320 0.000 0.000 0.278 24 K C -0.226 176.348 176.600 -0.043 0.000 1.027 24 K CA -0.357 55.900 56.287 -0.050 0.000 0.909 24 K CB 0.422 32.867 32.500 -0.092 0.000 1.062 24 K HN 0.234 nan 8.250 nan 0.000 0.465 25 L N 2.783 123.967 121.223 -0.065 0.000 2.404 25 L HA 0.151 4.491 4.340 0.000 0.000 0.272 25 L C -0.408 176.458 176.870 -0.007 0.000 0.980 25 L CA -0.812 54.024 54.840 -0.007 0.000 0.836 25 L CB 1.804 43.889 42.059 0.044 0.000 1.238 25 L HN 0.545 nan 8.230 nan 0.000 0.408 26 D N 3.440 123.835 120.400 -0.008 0.000 2.426 26 D HA 0.353 4.993 4.640 0.000 0.000 0.271 26 D C -0.239 176.101 176.300 0.066 0.000 1.376 26 D CA 0.663 54.672 54.000 0.014 0.000 1.149 26 D CB 0.360 41.165 40.800 0.008 0.000 1.118 26 D HN 0.590 nan 8.370 nan 0.000 0.529 27 A N 3.157 126.064 122.820 0.145 0.000 2.599 27 A HA 0.456 4.776 4.320 0.000 0.000 0.290 27 A C -0.382 177.264 177.584 0.103 0.000 1.101 27 A CA -0.921 51.187 52.037 0.117 0.000 0.674 27 A CB 0.893 19.949 19.000 0.093 0.000 1.277 27 A HN 0.393 nan 8.150 nan 0.000 0.419 28 E N 1.110 121.316 120.200 0.011 0.000 2.422 28 E HA 0.123 4.473 4.350 0.000 0.000 0.260 28 E C -1.386 175.109 176.600 -0.175 0.000 1.108 28 E CA -1.075 55.292 56.400 -0.056 0.000 0.943 28 E CB 0.635 30.309 29.700 -0.043 0.000 0.961 28 E HN 0.457 nan 8.360 nan 0.000 0.443 29 P HA -0.110 nan 4.420 nan 0.000 0.217 29 P C 0.699 177.883 177.300 -0.193 0.000 1.151 29 P CA 1.271 64.188 63.100 -0.304 0.000 0.828 29 P CB 0.263 31.833 31.700 -0.217 0.000 0.788 30 G N -1.439 107.289 108.800 -0.120 0.000 3.519 30 G HA2 0.475 4.435 3.960 0.000 0.000 0.269 30 G HA3 0.475 4.435 3.960 0.000 0.000 0.269 30 G C 0.752 175.617 174.900 -0.058 0.000 1.028 30 G CA 0.427 45.477 45.100 -0.082 0.000 0.809 30 G HN 0.424 nan 8.290 nan 0.000 0.521 31 A N 0.212 122.998 122.820 -0.057 0.000 2.662 31 A HA 0.801 5.121 4.320 0.000 0.000 0.234 31 A C 0.573 178.142 177.584 -0.025 0.000 1.851 31 A CA 0.500 52.517 52.037 -0.033 0.000 0.877 31 A CB 0.176 19.162 19.000 -0.023 0.000 1.697 31 A HN 0.336 nan 8.150 nan 0.000 0.700 32 T N -2.166 112.381 114.554 -0.011 0.000 2.827 32 T HA 0.508 4.858 4.350 0.000 0.000 0.328 32 T C -0.975 173.728 174.700 0.005 0.000 1.598 32 T CA 0.169 62.266 62.100 -0.005 0.000 1.043 32 T CB 1.101 69.966 68.868 -0.005 0.000 1.447 32 T HN 1.760 nan 8.240 nan 0.000 0.491 33 V N -0.872 119.048 119.914 0.010 0.000 3.160 33 V HA 0.926 5.046 4.120 0.000 0.000 0.310 33 V C -1.138 174.966 176.094 0.017 0.000 1.181 33 V CA -0.971 61.339 62.300 0.016 0.000 1.047 33 V CB 2.231 34.068 31.823 0.024 0.000 1.068 33 V HN 0.993 nan 8.190 nan 0.000 0.441 34 E N 1.329 121.541 120.200 0.019 0.000 2.187 34 E HA 0.487 4.837 4.350 0.000 0.000 0.268 34 E C -1.488 175.127 176.600 0.026 0.000 0.896 34 E CA -0.893 55.519 56.400 0.020 0.000 0.766 34 E CB 1.945 31.656 29.700 0.017 0.000 1.142 34 E HN 0.721 nan 8.360 nan 0.000 0.408 35 L N 7.285 128.525 121.223 0.029 0.000 2.589 35 L HA 0.229 4.569 4.340 0.000 0.000 0.244 35 L C -1.656 175.234 176.870 0.032 0.000 1.159 35 L CA -1.703 53.159 54.840 0.035 0.000 1.074 35 L CB 0.326 42.413 42.059 0.046 0.000 1.391 35 L HN 0.551 nan 8.230 nan 0.000 0.423 36 P HA -0.173 nan 4.420 nan 0.000 0.220 36 P C 0.760 178.076 177.300 0.026 0.000 1.142 36 P CA 0.936 64.050 63.100 0.024 0.000 0.801 36 P CB -0.222 31.490 31.700 0.020 0.000 0.764 37 V N -1.275 118.656 119.914 0.029 0.000 2.403 37 V HA 0.298 4.418 4.120 0.000 0.000 0.265 37 V C 0.066 176.182 176.094 0.035 0.000 1.034 37 V CA -0.055 62.263 62.300 0.030 0.000 1.036 37 V CB -0.494 31.348 31.823 0.032 0.000 1.032 37 V HN -0.040 nan 8.190 nan 0.000 0.478 38 L N 6.107 127.350 121.223 0.033 0.000 2.482 38 L HA 0.649 4.989 4.340 0.000 0.000 0.263 38 L C -1.642 175.253 176.870 0.041 0.000 0.957 38 L CA -0.636 54.229 54.840 0.041 0.000 0.836 38 L CB 2.178 44.261 42.059 0.041 0.000 1.324 38 L HN 0.525 nan 8.230 nan 0.000 0.406 39 L N 6.591 127.845 121.223 0.053 0.000 2.482 39 L HA 0.622 4.962 4.340 0.000 0.000 0.269 39 L C -0.495 176.427 176.870 0.086 0.000 0.967 39 L CA -0.632 54.241 54.840 0.055 0.000 0.851 39 L CB 1.406 43.491 42.059 0.044 0.000 1.242 39 L HN 0.608 nan 8.230 nan 0.000 0.404 40 L N 1.543 122.813 121.223 0.078 0.000 0.584 40 L HA 0.000 4.340 4.340 0.000 0.000 0.356 40 L C 0.323 177.280 176.870 0.145 0.000 0.944 40 L CA 0.846 55.745 54.840 0.099 0.000 1.223 40 L CB -1.321 40.825 42.059 0.145 0.000 0.011 40 L HN 0.923 nan 8.230 nan 0.000 0.091 41 G N -0.818 108.054 108.800 0.119 0.000 2.782 41 G HA2 0.622 4.583 3.960 0.000 0.000 0.304 41 G HA3 0.622 4.583 3.960 0.000 0.000 0.304 41 G C 0.380 175.314 174.900 0.056 0.000 1.315 41 G CA 0.156 45.350 45.100 0.156 0.000 0.791 41 G HN 1.181 nan 8.290 nan 0.000 0.519 42 G N -0.794 108.058 108.800 0.087 0.000 3.314 42 G HA2 0.412 4.372 3.960 0.000 0.000 0.238 42 G HA3 0.412 4.372 3.960 0.000 0.000 0.238 42 G C 0.152 175.005 174.900 -0.078 0.000 1.184 42 G CA 0.183 45.271 45.100 -0.020 0.000 0.806 42 G HN 0.301 nan 8.290 nan 0.000 0.536 43 E N 0.595 120.751 120.200 -0.073 0.000 3.029 43 E HA 0.131 4.481 4.350 0.000 0.000 0.196 43 E C -0.211 176.347 176.600 -0.069 0.000 0.973 43 E CA -0.388 55.976 56.400 -0.060 0.000 1.242 43 E CB 0.281 29.967 29.700 -0.024 0.000 1.056 43 E HN 0.418 nan 8.360 nan 0.000 0.469 44 K N -0.133 120.200 120.400 -0.110 0.000 5.420 44 K HA -0.131 4.189 4.320 0.000 0.000 0.407 44 K C 0.526 177.096 176.600 -0.050 0.000 1.074 44 K CA 0.664 56.896 56.287 -0.092 0.000 1.247 44 K CB -1.810 30.647 32.500 -0.072 0.000 1.725 44 K HN 0.063 nan 8.250 nan 0.000 0.408 45 T N -0.134 114.398 114.554 -0.037 0.000 2.976 45 T HA 0.073 4.423 4.350 0.000 0.000 0.257 45 T C 1.273 175.972 174.700 -0.003 0.000 1.051 45 T CA 0.539 62.635 62.100 -0.007 0.000 1.141 45 T CB 0.173 69.053 68.868 0.019 0.000 0.881 45 T HN 0.509 nan 8.240 nan 0.000 0.461 46 V N 1.112 121.023 119.914 -0.005 0.000 3.876 46 V HA -0.217 3.903 4.120 0.000 0.000 0.550 46 V C -0.870 175.230 176.094 0.010 0.000 0.692 46 V CA 1.055 63.355 62.300 -0.001 0.000 2.121 46 V CB -0.197 31.622 31.823 -0.006 0.000 2.501 46 V HN 0.745 nan 8.190 nan 0.000 0.523 47 V N -0.978 118.942 119.914 0.009 0.000 3.161 47 V HA 0.680 4.800 4.120 0.000 0.000 0.263 47 V C 1.040 177.138 176.094 0.007 0.000 0.838 47 V CA 0.705 63.012 62.300 0.011 0.000 1.057 47 V CB 0.117 31.949 31.823 0.016 0.000 0.943 47 V HN 2.180 nan 8.190 nan 0.000 0.500 48 G N 3.419 112.222 108.800 0.005 0.000 2.740 48 G HA2 -0.240 3.720 3.960 0.000 0.000 0.224 48 G HA3 -0.240 3.720 3.960 0.000 0.000 0.224 48 G C 0.714 175.616 174.900 0.004 0.000 1.156 48 G CA 2.218 47.320 45.100 0.003 0.000 0.766 48 G HN 1.198 nan 8.290 nan 0.000 0.623 49 T N -3.072 111.485 114.554 0.005 0.000 2.870 49 T HA 0.592 4.942 4.350 0.000 0.000 0.277 49 T C -1.554 173.150 174.700 0.006 0.000 1.000 49 T CA -1.156 60.947 62.100 0.005 0.000 0.982 49 T CB 1.808 70.679 68.868 0.005 0.000 1.249 49 T HN -0.075 nan 8.240 nan 0.000 0.589 50 P HA -0.137 nan 4.420 nan 0.000 0.207 50 P C 0.797 178.104 177.300 0.011 0.000 1.115 50 P CA 0.925 64.029 63.100 0.007 0.000 0.956 50 P CB -0.442 31.261 31.700 0.006 0.000 0.774 51 V N -1.535 118.386 119.914 0.012 0.000 3.751 51 V HA 0.136 4.256 4.120 0.000 0.000 0.274 51 V C 0.996 177.100 176.094 0.016 0.000 0.960 51 V CA -0.211 62.099 62.300 0.016 0.000 0.960 51 V CB 0.598 32.431 31.823 0.016 0.000 1.244 51 V HN -0.098 nan 8.190 nan 0.000 0.417 52 V N 0.709 120.634 119.914 0.019 0.000 2.572 52 V HA 0.308 4.428 4.120 0.000 0.000 0.274 52 V C 0.588 176.692 176.094 0.017 0.000 1.075 52 V CA 0.108 62.419 62.300 0.018 0.000 1.237 52 V CB -1.295 30.541 31.823 0.023 0.000 1.517 52 V HN 0.992 nan 8.190 nan 0.000 0.616 53 E N 2.143 122.352 120.200 0.014 0.000 3.599 53 E HA -0.302 4.048 4.350 0.000 0.000 0.411 53 E C 1.040 177.648 176.600 0.014 0.000 1.613 53 E CA 1.441 57.848 56.400 0.013 0.000 1.723 53 E CB -0.933 28.773 29.700 0.010 0.000 1.589 53 E HN 0.824 nan 8.360 nan 0.000 0.417 54 G N 0.743 109.551 108.800 0.013 0.000 2.369 54 G HA2 0.324 4.284 3.960 0.000 0.000 0.287 54 G HA3 0.324 4.284 3.960 0.000 0.000 0.287 54 G C -0.542 174.367 174.900 0.016 0.000 1.009 54 G CA 0.487 45.595 45.100 0.013 0.000 1.393 54 G HN 0.797 nan 8.290 nan 0.000 0.432 55 A N 1.579 124.410 122.820 0.018 0.000 2.449 55 A HA 0.615 4.935 4.320 0.000 0.000 0.304 55 A C -0.262 177.337 177.584 0.024 0.000 1.004 55 A CA 0.025 52.075 52.037 0.022 0.000 0.871 55 A CB 0.213 19.227 19.000 0.024 0.000 1.092 55 A HN 2.100 nan 8.150 nan 0.000 0.364 56 S N 0.632 116.347 115.700 0.025 0.000 2.638 56 S HA 0.874 5.345 4.470 0.000 0.000 0.274 56 S C -1.126 173.491 174.600 0.028 0.000 1.157 56 S CA -0.214 58.002 58.200 0.027 0.000 0.826 56 S CB 1.459 64.673 63.200 0.023 0.000 1.139 56 S HN 2.214 nan 8.310 nan 0.000 0.474 57 V N 1.154 121.085 119.914 0.029 0.000 2.547 57 V HA 0.777 4.897 4.120 0.000 0.000 0.299 57 V C -1.163 174.944 176.094 0.022 0.000 1.040 57 V CA -0.572 61.744 62.300 0.027 0.000 0.913 57 V CB 1.644 33.485 31.823 0.030 0.000 0.992 57 V HN 0.878 nan 8.190 nan 0.000 0.449 58 V N 6.750 126.674 119.914 0.016 0.000 2.326 58 V HA 0.794 4.914 4.120 0.000 0.000 0.281 58 V C 0.276 176.375 176.094 0.008 0.000 1.015 58 V CA -0.059 62.248 62.300 0.012 0.000 0.823 58 V CB 0.988 32.817 31.823 0.010 0.000 1.009 58 V HN 1.096 nan 8.190 nan 0.000 0.436 59 A N 3.861 126.685 122.820 0.007 0.000 2.355 59 A HA 0.807 5.128 4.320 0.000 0.000 0.324 59 A C -0.431 177.153 177.584 -0.000 0.000 1.117 59 A CA -0.665 51.373 52.037 0.001 0.000 0.785 59 A CB 1.391 20.390 19.000 -0.001 0.000 1.254 59 A HN 0.772 nan 8.150 nan 0.000 0.453 60 E N 0.925 121.122 120.200 -0.006 0.000 2.216 60 E HA 0.415 4.765 4.350 0.000 0.000 0.279 60 E C -0.938 175.653 176.600 -0.015 0.000 0.997 60 E CA -0.527 55.866 56.400 -0.011 0.000 0.817 60 E CB 1.554 31.245 29.700 -0.015 0.000 1.096 60 E HN 0.562 nan 8.360 nan 0.000 0.393 61 V N 7.004 126.906 119.914 -0.020 0.000 2.405 61 V HA 0.062 4.182 4.120 0.000 0.000 0.264 61 V C 0.272 176.329 176.094 -0.062 0.000 1.048 61 V CA -0.347 61.935 62.300 -0.030 0.000 0.966 61 V CB 0.468 32.274 31.823 -0.028 0.000 1.015 61 V HN 0.708 nan 8.190 nan 0.000 0.477 62 L N 7.196 128.386 121.223 -0.056 0.000 2.672 62 L HA 0.466 4.806 4.340 0.000 0.000 0.236 62 L C 1.129 177.932 176.870 -0.111 0.000 1.186 62 L CA 1.211 56.011 54.840 -0.068 0.000 0.977 62 L CB -1.749 40.285 42.059 -0.041 0.000 1.203 62 L HN 1.053 nan 8.230 nan 0.000 0.448 63 G N -0.722 107.972 108.800 -0.178 0.000 2.566 63 G HA2 -0.135 3.825 3.960 0.000 0.000 0.599 63 G HA3 -0.135 3.825 3.960 0.000 0.000 0.599 63 G C -0.688 174.049 174.900 -0.272 0.000 1.292 63 G CA -0.840 44.077 45.100 -0.305 0.000 0.922 63 G HN 0.274 nan 8.290 nan 0.000 0.514 64 H N -0.359 118.599 119.070 -0.187 0.000 2.615 64 H HA 0.827 5.383 4.556 0.000 0.000 0.346 64 H C 0.797 175.867 175.328 -0.431 0.000 1.200 64 H CA 0.080 55.951 56.048 -0.296 0.000 1.264 64 H CB 1.353 30.999 29.762 -0.193 0.000 1.699 64 H HN 1.395 nan 8.280 nan 0.000 0.567 65 G N -0.430 108.018 108.800 -0.586 0.000 2.684 65 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 65 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 65 G C -1.335 173.379 174.900 -0.311 0.000 1.425 65 G CA -0.900 43.812 45.100 -0.647 0.000 0.822 65 G HN 0.464 nan 8.290 nan 0.000 0.482 66 R N 0.506 121.069 120.500 0.105 0.000 2.407 66 R HA 0.525 4.865 4.340 0.000 0.000 0.298 66 R C 0.785 177.232 176.300 0.244 0.000 1.166 66 R CA -0.108 56.101 56.100 0.182 0.000 1.006 66 R CB 0.555 30.884 30.300 0.048 0.000 1.145 66 R HN 0.990 nan 8.270 nan 0.000 0.538 67 G N 2.745 111.701 108.800 0.260 0.000 3.026 67 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 67 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 67 G C -0.101 174.795 174.900 -0.006 0.000 1.241 67 G CA -0.183 44.925 45.100 0.013 0.000 0.858 67 G HN 0.539 nan 8.290 nan 0.000 0.592 68 K N -0.353 120.026 120.400 -0.034 0.000 2.274 68 K HA 0.120 4.440 4.320 0.000 0.000 0.255 68 K C 0.719 177.304 176.600 -0.024 0.000 1.005 68 K CA 0.310 56.585 56.287 -0.019 0.000 0.864 68 K CB 0.298 32.784 32.500 -0.024 0.000 1.013 68 K HN 0.486 nan 8.250 nan 0.000 0.519 69 K N 2.002 122.396 120.400 -0.011 0.000 2.185 69 K HA 0.319 4.639 4.320 0.000 0.000 0.269 69 K C -0.838 175.773 176.600 0.019 0.000 0.987 69 K CA -0.369 55.915 56.287 -0.005 0.000 0.865 69 K CB 0.577 33.076 32.500 -0.001 0.000 1.090 69 K HN 0.463 nan 8.250 nan 0.000 0.450 70 I N 5.808 126.408 120.570 0.050 0.000 2.354 70 I HA 0.212 4.382 4.170 0.000 0.000 0.292 70 I C -0.375 175.787 176.117 0.075 0.000 0.989 70 I CA -0.863 60.478 61.300 0.068 0.000 1.188 70 I CB 1.407 39.471 38.000 0.107 0.000 1.342 70 I HN 0.458 nan 8.210 nan 0.000 0.457 71 L N 7.408 128.658 121.223 0.046 0.000 2.259 71 L HA 0.314 4.654 4.340 0.000 0.000 0.288 71 L C -0.202 176.687 176.870 0.032 0.000 1.051 71 L CA -0.822 54.041 54.840 0.038 0.000 0.824 71 L CB 1.016 43.087 42.059 0.021 0.000 1.206 71 L HN 0.405 nan 8.230 nan 0.000 0.429 72 V N 1.299 121.233 119.914 0.033 0.000 2.364 72 V HA 0.604 4.725 4.120 0.000 0.000 0.272 72 V C 0.276 176.377 176.094 0.012 0.000 1.036 72 V CA -0.388 61.922 62.300 0.018 0.000 0.880 72 V CB 0.964 32.787 31.823 0.000 0.000 0.991 72 V HN 0.764 nan 8.190 nan 0.000 0.460 73 S N 3.530 119.241 115.700 0.017 0.000 2.707 73 S HA 0.684 5.154 4.470 0.000 0.000 0.303 73 S C -0.693 173.934 174.600 0.044 0.000 1.132 73 S CA -1.004 57.203 58.200 0.012 0.000 1.046 73 S CB 1.409 64.610 63.200 0.002 0.000 1.004 73 S HN 0.797 nan 8.310 nan 0.000 0.483 74 K N 1.984 122.411 120.400 0.046 0.000 2.106 74 K HA 0.707 5.027 4.320 0.000 0.000 0.246 74 K C -1.131 175.588 176.600 0.199 0.000 0.987 74 K CA -0.767 55.588 56.287 0.115 0.000 0.904 74 K CB 1.146 33.724 32.500 0.128 0.000 1.071 74 K HN 0.728 nan 8.250 nan 0.000 0.453 75 F N 0.751 120.752 119.950 0.086 0.000 2.881 75 F HA 0.253 4.780 4.527 0.000 0.000 0.348 75 F C -1.500 174.412 175.800 0.187 0.000 1.240 75 F CA -0.829 57.239 58.000 0.113 0.000 1.130 75 F CB 1.096 40.121 39.000 0.043 0.000 1.417 75 F HN 0.227 nan 8.300 nan 0.000 0.585 76 K N 5.489 125.931 120.400 0.070 0.000 2.253 76 K HA 0.658 4.979 4.320 0.000 0.000 0.277 76 K C 0.089 176.358 176.600 -0.553 0.000 1.053 76 K CA -0.537 55.581 56.287 -0.281 0.000 0.892 76 K CB 1.737 34.177 32.500 -0.101 0.000 1.102 76 K HN 0.665 nan 8.250 nan 0.000 0.469 77 A N 2.705 125.048 122.820 -0.794 0.000 2.429 77 A HA 0.056 4.376 4.320 0.000 0.000 0.242 77 A C 0.365 177.901 177.584 -0.080 0.000 1.088 77 A CA 0.160 51.930 52.037 -0.445 0.000 0.784 77 A CB -0.001 18.810 19.000 -0.315 0.000 1.038 77 A HN 0.941 nan 8.150 nan 0.000 0.501 78 K N -1.397 119.035 120.400 0.053 0.000 3.086 78 K HA -0.203 4.117 4.320 0.000 0.000 0.288 78 K C 0.348 176.983 176.600 0.058 0.000 1.127 78 K CA 1.088 57.409 56.287 0.057 0.000 0.854 78 K CB -1.585 30.924 32.500 0.016 0.000 1.213 78 K HN 0.496 nan 8.250 nan 0.000 0.456 79 V N -0.264 119.704 119.914 0.089 0.000 3.432 79 V HA 0.042 4.162 4.120 0.000 0.000 0.298 79 V C 0.483 176.672 176.094 0.158 0.000 1.464 79 V CA -0.135 62.218 62.300 0.088 0.000 1.046 79 V CB 0.700 32.542 31.823 0.032 0.000 0.887 79 V HN 0.290 nan 8.190 nan 0.000 0.441 80 Q N -0.014 119.915 119.800 0.215 0.000 2.470 80 Q HA -0.252 4.088 4.340 0.000 0.000 0.294 80 Q C -0.593 175.566 176.000 0.266 0.000 1.356 80 Q CA 0.775 56.698 55.803 0.200 0.000 0.805 80 Q CB -1.640 27.172 28.738 0.123 0.000 1.157 80 Q HN 0.837 nan 8.270 nan 0.000 0.431 81 Y N 0.025 120.446 120.300 0.201 0.000 2.447 81 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 81 Y C -0.290 175.758 175.900 0.247 0.000 0.976 81 Y CA -0.828 57.374 58.100 0.170 0.000 1.280 81 Y CB 0.748 39.277 38.460 0.115 0.000 1.104 81 Y HN 0.010 nan 8.280 nan 0.000 0.486 82 R N 4.430 124.811 120.500 -0.198 0.000 2.686 82 R HA 0.681 5.021 4.340 0.000 0.000 0.286 82 R C -1.226 174.872 176.300 -0.337 0.000 0.969 82 R CA -0.960 55.007 56.100 -0.222 0.000 0.898 82 R CB 1.540 31.743 30.300 -0.162 0.000 1.183 82 R HN 0.525 nan 8.270 nan 0.000 0.456 83 R N 1.435 121.778 120.500 -0.261 0.000 2.626 83 R HA 0.439 4.779 4.340 0.000 0.000 0.274 83 R C -1.199 175.043 176.300 -0.097 0.000 1.031 83 R CA -0.911 55.071 56.100 -0.197 0.000 0.898 83 R CB 2.463 32.622 30.300 -0.236 0.000 1.222 83 R HN 0.548 nan 8.270 nan 0.000 0.455 84 K N 2.225 122.584 120.400 -0.068 0.000 2.578 84 K HA 0.383 4.703 4.320 0.000 0.000 0.250 84 K C -1.176 175.414 176.600 -0.017 0.000 0.955 84 K CA -0.410 55.855 56.287 -0.037 0.000 0.825 84 K CB 1.495 33.972 32.500 -0.039 0.000 1.151 84 K HN 0.402 nan 8.250 nan 0.000 0.432 85 K N 1.679 122.078 120.400 -0.001 0.000 2.316 85 K HA 0.436 4.756 4.320 0.000 0.000 0.251 85 K C -0.617 176.007 176.600 0.041 0.000 0.934 85 K CA -0.993 55.305 56.287 0.019 0.000 0.802 85 K CB 2.076 34.589 32.500 0.021 0.000 1.171 85 K HN 0.731 nan 8.250 nan 0.000 0.426 86 G N 1.587 110.418 108.800 0.051 0.000 2.335 86 G HA2 0.301 4.261 3.960 0.000 0.000 0.316 86 G HA3 0.301 4.261 3.960 0.000 0.000 0.316 86 G C -1.421 173.547 174.900 0.113 0.000 1.129 86 G CA -0.008 45.128 45.100 0.061 0.000 0.899 86 G HN 0.621 nan 8.290 nan 0.000 0.448 87 H N 1.514 120.588 119.070 0.006 0.000 2.667 87 H HA 0.595 5.151 4.556 0.000 0.000 0.353 87 H C -0.407 174.928 175.328 0.013 0.000 1.072 87 H CA -0.892 55.161 56.048 0.010 0.000 1.214 87 H CB 1.274 31.041 29.762 0.009 0.000 1.600 87 H HN 0.393 nan 8.280 nan 0.000 0.527 88 R N 4.518 124.646 120.500 -0.620 0.000 2.467 88 R HA 0.161 4.501 4.340 0.000 0.000 0.299 88 R C -0.808 175.206 176.300 -0.477 0.000 1.120 88 R CA -1.031 54.821 56.100 -0.414 0.000 0.940 88 R CB 1.638 31.841 30.300 -0.162 0.000 1.161 88 R HN 0.573 nan 8.270 nan 0.000 0.506 89 Q N 3.256 122.813 119.800 -0.404 0.000 2.262 89 Q HA 0.155 4.495 4.340 0.000 0.000 0.272 89 Q C -2.181 173.820 176.000 0.002 0.000 1.076 89 Q CA -1.348 54.374 55.803 -0.135 0.000 0.905 89 Q CB 0.825 29.580 28.738 0.028 0.000 1.182 89 Q HN 0.261 nan 8.270 nan 0.000 0.390 90 P HA 0.199 nan 4.420 nan 0.000 0.276 90 P C -1.197 176.235 177.300 0.220 0.000 1.244 90 P CA -0.017 63.155 63.100 0.120 0.000 0.801 90 P CB 0.503 32.209 31.700 0.010 0.000 1.006 91 Y N -2.266 118.008 120.300 -0.042 0.000 2.829 91 Y HA 0.831 5.381 4.550 0.000 0.000 0.322 91 Y C -1.119 174.779 175.900 -0.002 0.000 1.357 91 Y CA -1.196 56.887 58.100 -0.027 0.000 1.081 91 Y CB 1.143 39.595 38.460 -0.012 0.000 1.339 91 Y HN 0.377 nan 8.280 nan 0.000 0.469 92 T N -1.235 113.347 114.554 0.046 0.000 3.143 92 T HA 0.365 4.715 4.350 0.000 0.000 0.312 92 T C -1.257 173.498 174.700 0.091 0.000 0.986 92 T CA -0.780 61.355 62.100 0.058 0.000 1.024 92 T CB 1.375 70.379 68.868 0.227 0.000 1.030 92 T HN 0.766 nan 8.240 nan 0.000 0.448 93 E N 2.532 122.750 120.200 0.030 0.000 2.383 93 E HA 0.473 4.823 4.350 0.000 0.000 0.264 93 E C -0.314 176.304 176.600 0.029 0.000 1.050 93 E CA -0.419 56.030 56.400 0.082 0.000 0.896 93 E CB 0.866 30.608 29.700 0.070 0.000 0.982 93 E HN 0.544 nan 8.360 nan 0.000 0.424 94 L N 2.291 123.521 121.223 0.013 0.000 2.303 94 L HA 0.604 4.944 4.340 0.000 0.000 0.256 94 L C -0.779 176.079 176.870 -0.019 0.000 1.034 94 L CA -1.024 53.812 54.840 -0.008 0.000 0.832 94 L CB 1.634 43.684 42.059 -0.016 0.000 1.403 94 L HN 0.378 nan 8.230 nan 0.000 0.419 95 L N 2.299 123.511 121.223 -0.019 0.000 2.476 95 L HA 0.436 4.776 4.340 0.000 0.000 0.269 95 L C -0.894 175.965 176.870 -0.017 0.000 0.965 95 L CA -0.760 54.069 54.840 -0.020 0.000 0.845 95 L CB 1.914 43.964 42.059 -0.016 0.000 1.259 95 L HN 0.400 nan 8.230 nan 0.000 0.403 96 I N 5.178 125.736 120.570 -0.021 0.000 2.581 96 I HA 0.035 4.205 4.170 0.000 0.000 0.285 96 I C 1.152 177.263 176.117 -0.009 0.000 1.129 96 I CA 0.298 61.590 61.300 -0.015 0.000 1.397 96 I CB 0.615 38.603 38.000 -0.020 0.000 1.399 96 I HN 0.673 nan 8.210 nan 0.000 0.537 97 K N 4.571 124.968 120.400 -0.004 0.000 2.128 97 K HA 0.109 4.429 4.320 0.000 0.000 0.202 97 K C 0.647 177.249 176.600 0.002 0.000 1.050 97 K CA 0.832 57.118 56.287 -0.002 0.000 0.966 97 K CB 0.657 33.157 32.500 -0.001 0.000 0.759 97 K HN 0.781 nan 8.250 nan 0.000 0.454 98 E N 0.585 120.789 120.200 0.006 0.000 2.389 98 E HA 0.087 4.437 4.350 0.000 0.000 0.281 98 E C -1.446 175.164 176.600 0.016 0.000 1.072 98 E CA -0.495 55.911 56.400 0.011 0.000 0.845 98 E CB 1.146 30.853 29.700 0.011 0.000 1.239 98 E HN -0.044 nan 8.360 nan 0.000 0.434 99 I N 0.950 121.533 120.570 0.023 0.000 2.354 99 I HA 0.556 4.726 4.170 0.000 0.000 0.286 99 I C -0.396 175.741 176.117 0.032 0.000 1.007 99 I CA -0.765 60.553 61.300 0.031 0.000 1.167 99 I CB 0.450 38.476 38.000 0.042 0.000 1.320 99 I HN 0.584 nan 8.210 nan 0.000 0.458 100 R N 4.334 124.852 120.500 0.029 0.000 2.621 100 R HA 0.956 5.296 4.340 0.000 0.000 0.292 100 R C -0.527 175.789 176.300 0.027 0.000 0.969 100 R CA -0.738 55.378 56.100 0.026 0.000 0.887 100 R CB 2.337 32.649 30.300 0.020 0.000 1.180 100 R HN 0.844 nan 8.270 nan 0.000 0.450 101 G N 0.000 108.815 108.800 0.026 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 45.114 45.100 0.024 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925