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 2f8v_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MATSELSSEV SEENSERREA FWAEWKDLTL STRPEEGSSL HEEDTQRHET DATA SEQUENCE YHQQGQSQVL VQRSPWLMMR MGILGRGLQE YQLPYQRV 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 2.780 125.600 122.820 -0.001 0.000 2.293 2 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 2 A C 0.083 177.666 177.584 -0.002 0.000 1.309 2 A CA -0.346 51.690 52.037 -0.002 0.000 0.839 2 A CB 0.120 19.118 19.000 -0.003 0.000 1.155 2 A HN 0.434 nan 8.150 nan 0.000 0.501 3 T N 1.082 115.635 114.554 -0.002 0.000 2.908 3 T HA 0.313 4.663 4.350 -0.000 0.000 0.301 3 T C 0.513 175.211 174.700 -0.004 0.000 1.019 3 T CA 0.065 62.164 62.100 -0.001 0.000 1.152 3 T CB 0.367 69.235 68.868 -0.000 0.000 0.966 3 T HN 0.432 nan 8.240 nan 0.000 0.540 4 S N 2.214 117.912 115.700 -0.004 0.000 2.525 4 S HA 0.379 4.849 4.470 -0.000 0.000 0.290 4 S C -0.136 174.458 174.600 -0.009 0.000 1.152 4 S CA -0.882 57.313 58.200 -0.008 0.000 1.072 4 S CB 0.842 64.037 63.200 -0.008 0.000 1.027 4 S HN 0.681 nan 8.310 nan 0.000 0.500 5 E N 2.429 122.620 120.200 -0.016 0.000 2.235 5 E HA 0.319 4.669 4.350 -0.000 0.000 0.252 5 E C -1.458 175.120 176.600 -0.036 0.000 0.886 5 E CA -0.646 55.743 56.400 -0.019 0.000 0.767 5 E CB 1.523 31.213 29.700 -0.017 0.000 1.205 5 E HN 0.237 nan 8.360 nan 0.000 0.421 6 L N 2.052 123.251 121.223 -0.040 0.000 2.282 6 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 6 L C 0.180 176.981 176.870 -0.114 0.000 1.033 6 L CA -0.364 54.437 54.840 -0.067 0.000 0.807 6 L CB 1.456 43.485 42.059 -0.050 0.000 1.209 6 L HN 0.249 nan 8.230 nan 0.000 0.423 7 S N 1.173 116.774 115.700 -0.165 0.000 2.537 7 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 7 S C -0.351 174.008 174.600 -0.402 0.000 1.092 7 S CA -0.659 57.375 58.200 -0.277 0.000 1.048 7 S CB 1.696 64.762 63.200 -0.224 0.000 1.053 7 S HN 0.553 nan 8.310 nan 0.000 0.501 8 S N 1.905 117.157 115.700 -0.747 0.000 2.501 8 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 8 S C -0.850 173.182 174.600 -0.947 0.000 1.096 8 S CA -0.899 56.780 58.200 -0.868 0.000 1.063 8 S CB 1.304 63.837 63.200 -1.113 0.000 1.042 8 S HN 0.640 nan 8.310 nan 0.000 0.494 9 E N 0.902 120.786 120.200 -0.527 0.000 2.266 9 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 9 E C -1.371 175.165 176.600 -0.107 0.000 0.879 9 E CA -0.645 55.564 56.400 -0.319 0.000 0.762 9 E CB 1.829 31.365 29.700 -0.272 0.000 1.199 9 E HN 0.290 nan 8.360 nan 0.000 0.422 10 V N 1.300 121.246 119.914 0.053 0.000 2.656 10 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 10 V C -0.781 175.382 176.094 0.114 0.000 1.051 10 V CA -0.771 61.636 62.300 0.177 0.000 0.893 10 V CB 2.044 34.118 31.823 0.418 0.000 0.999 10 V HN 0.594 nan 8.190 nan 0.000 0.426 11 S N 3.509 119.288 115.700 0.131 0.000 2.736 11 S HA 0.587 5.057 4.470 -0.000 0.000 0.285 11 S C -1.039 173.703 174.600 0.236 0.000 1.163 11 S CA -0.557 57.742 58.200 0.165 0.000 1.025 11 S CB 0.997 64.206 63.200 0.016 0.000 1.030 11 S HN 0.817 nan 8.310 nan 0.000 0.486 12 E N 2.402 122.802 120.200 0.333 0.000 2.266 12 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 12 E C -1.193 175.547 176.600 0.235 0.000 0.879 12 E CA -0.873 55.688 56.400 0.269 0.000 0.762 12 E CB 1.967 31.845 29.700 0.297 0.000 1.199 12 E HN 0.705 nan 8.360 nan 0.000 0.422 13 E N 1.869 122.165 120.200 0.161 0.000 2.340 13 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 13 E C -1.243 175.411 176.600 0.089 0.000 0.891 13 E CA -1.023 55.452 56.400 0.125 0.000 0.757 13 E CB 1.366 31.132 29.700 0.111 0.000 1.231 13 E HN 0.233 nan 8.360 nan 0.000 0.439 14 N N 1.587 120.330 118.700 0.072 0.000 2.491 14 N HA 0.159 4.899 4.740 -0.000 0.000 0.274 14 N C -0.595 174.939 175.510 0.041 0.000 1.023 14 N CA -0.377 52.704 53.050 0.052 0.000 0.902 14 N CB 1.623 40.137 38.487 0.045 0.000 1.267 14 N HN 0.552 nan 8.380 nan 0.000 0.503 15 S N 1.881 117.603 115.700 0.036 0.000 2.528 15 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 15 S C 1.275 175.889 174.600 0.022 0.000 0.985 15 S CA 0.134 58.351 58.200 0.029 0.000 0.914 15 S CB 0.144 63.360 63.200 0.028 0.000 0.776 15 S HN 0.751 nan 8.310 nan 0.000 0.526 16 E N 1.463 121.676 120.200 0.022 0.000 2.152 16 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 16 E C 1.624 178.233 176.600 0.015 0.000 0.983 16 E CA 0.563 56.974 56.400 0.017 0.000 0.818 16 E CB 0.144 29.854 29.700 0.017 0.000 0.758 16 E HN 0.254 nan 8.360 nan 0.000 0.467 17 R N -0.018 120.492 120.500 0.017 0.000 2.437 17 R HA 0.200 4.540 4.340 -0.000 0.000 0.257 17 R C -0.113 176.197 176.300 0.015 0.000 0.927 17 R CA -0.159 55.949 56.100 0.015 0.000 1.078 17 R CB 0.579 30.888 30.300 0.015 0.000 1.161 17 R HN 0.061 nan 8.270 nan 0.000 0.529 18 R N 1.598 122.110 120.500 0.019 0.000 3.209 18 R HA -0.160 4.180 4.340 -0.000 0.000 0.252 18 R C -0.948 175.363 176.300 0.019 0.000 0.958 18 R CA 0.765 56.876 56.100 0.018 0.000 0.651 18 R CB -2.057 28.250 30.300 0.011 0.000 1.142 18 R HN 0.425 nan 8.270 nan 0.000 0.441 19 E N -0.560 119.658 120.200 0.030 0.000 2.293 19 E HA 0.793 5.143 4.350 -0.000 0.000 0.270 19 E C -0.663 175.974 176.600 0.062 0.000 0.879 19 E CA -0.461 55.962 56.400 0.038 0.000 0.756 19 E CB 2.224 31.947 29.700 0.038 0.000 1.208 19 E HN 0.436 nan 8.360 nan 0.000 0.428 20 A N 2.090 124.953 122.820 0.071 0.000 2.532 20 A HA 0.895 5.215 4.320 -0.000 0.000 0.290 20 A C -1.781 175.924 177.584 0.202 0.000 1.143 20 A CA -0.585 51.520 52.037 0.113 0.000 0.728 20 A CB 1.304 20.330 19.000 0.044 0.000 1.317 20 A HN 0.533 nan 8.150 nan 0.000 0.414 21 F N -0.547 119.451 119.950 0.079 0.000 2.672 21 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 21 F C -2.424 173.576 175.800 0.333 0.000 1.113 21 F CA -0.530 57.543 58.000 0.123 0.000 0.996 21 F CB 1.112 40.179 39.000 0.112 0.000 1.286 21 F HN 0.642 nan 8.300 nan 0.000 0.441 22 W N 3.816 124.632 121.300 -0.807 0.000 2.992 22 W HA 0.880 5.540 4.660 -0.000 0.000 0.342 22 W C -1.140 174.861 176.519 -0.864 0.000 1.176 22 W CA -1.094 55.921 57.345 -0.550 0.000 1.118 22 W CB 1.811 31.090 29.460 -0.302 0.000 1.457 22 W HN 0.841 nan 8.180 nan 0.000 0.573 23 A N 1.396 124.182 122.820 -0.055 0.000 2.582 23 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 23 A C -1.714 176.002 177.584 0.219 0.000 1.059 23 A CA -0.621 51.486 52.037 0.117 0.000 0.705 23 A CB 2.016 21.198 19.000 0.304 0.000 1.279 23 A HN 0.553 nan 8.150 nan 0.000 0.404 24 E N 0.743 121.116 120.200 0.288 0.000 2.335 24 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 24 E C -1.769 175.012 176.600 0.301 0.000 0.918 24 E CA -0.496 55.963 56.400 0.099 0.000 0.765 24 E CB 1.573 31.222 29.700 -0.086 0.000 1.218 24 E HN 1.088 nan 8.360 nan 0.000 0.425 25 W N 2.107 123.404 121.300 -0.005 0.000 3.074 25 W HA 0.502 5.161 4.660 -0.000 0.000 0.332 25 W C -1.488 175.034 176.519 0.006 0.000 1.253 25 W CA -1.030 56.320 57.345 0.008 0.000 1.180 25 W CB 0.479 29.955 29.460 0.027 0.000 1.445 25 W HN 0.220 nan 8.180 nan 0.000 0.573 26 K N 2.699 123.215 120.400 0.192 0.000 2.237 26 K HA -0.053 4.267 4.320 -0.000 0.000 0.283 26 K C 0.527 177.241 176.600 0.190 0.000 1.080 26 K CA 0.080 56.422 56.287 0.092 0.000 0.965 26 K CB 0.573 33.128 32.500 0.091 0.000 1.098 26 K HN 0.460 nan 8.250 nan 0.000 0.434 27 D N 2.532 122.952 120.400 0.034 0.000 2.113 27 D HA -0.056 4.584 4.640 -0.000 0.000 0.206 27 D C -0.066 176.316 176.300 0.137 0.000 0.979 27 D CA 0.961 55.060 54.000 0.165 0.000 0.862 27 D CB 0.384 41.161 40.800 -0.038 0.000 1.013 27 D HN 0.330 nan 8.370 nan 0.000 0.455 28 L N 0.216 121.470 121.223 0.051 0.000 2.385 28 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 28 L C -0.901 175.983 176.870 0.024 0.000 0.990 28 L CA -0.372 54.496 54.840 0.046 0.000 0.821 28 L CB 2.100 44.179 42.059 0.034 0.000 1.279 28 L HN -0.075 nan 8.230 nan 0.000 0.412 29 T N 4.905 119.476 114.554 0.029 0.000 2.792 29 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 29 T C -1.258 173.451 174.700 0.015 0.000 0.990 29 T CA -0.494 61.616 62.100 0.017 0.000 0.960 29 T CB 1.094 69.974 68.868 0.019 0.000 0.939 29 T HN 0.473 nan 8.240 nan 0.000 0.439 30 L N 5.120 126.348 121.223 0.009 0.000 2.319 30 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 30 L C -0.453 176.421 176.870 0.006 0.000 1.005 30 L CA 0.034 54.879 54.840 0.008 0.000 0.828 30 L CB 1.653 43.716 42.059 0.006 0.000 1.227 30 L HN 0.757 nan 8.230 nan 0.000 0.415 31 S N 2.138 117.843 115.700 0.007 0.000 2.578 31 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 31 S C -0.403 174.200 174.600 0.005 0.000 1.091 31 S CA -0.707 57.496 58.200 0.005 0.000 1.032 31 S CB 1.731 64.935 63.200 0.006 0.000 1.064 31 S HN 0.602 nan 8.310 nan 0.000 0.508 32 T N 3.084 117.641 114.554 0.004 0.000 2.912 32 T HA 0.342 4.692 4.350 -0.000 0.000 0.326 32 T C -0.159 174.543 174.700 0.004 0.000 1.080 32 T CA -0.793 61.310 62.100 0.004 0.000 1.000 32 T CB 0.294 69.164 68.868 0.003 0.000 1.008 32 T HN 0.327 nan 8.240 nan 0.000 0.473 33 R N 3.463 123.966 120.500 0.005 0.000 2.694 33 R HA 0.280 4.620 4.340 -0.000 0.000 0.268 33 R C -2.459 173.844 176.300 0.005 0.000 1.061 33 R CA -2.269 53.834 56.100 0.004 0.000 1.133 33 R CB -0.358 29.945 30.300 0.005 0.000 1.020 33 R HN 0.366 nan 8.270 nan 0.000 0.475 34 P HA 0.059 nan 4.420 nan 0.000 0.276 34 P C 0.123 177.427 177.300 0.006 0.000 1.230 34 P CA -0.197 62.907 63.100 0.006 0.000 0.776 34 P CB 0.473 32.177 31.700 0.006 0.000 0.888 35 E N 1.870 122.074 120.200 0.008 0.000 2.171 35 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 35 E C 0.867 177.472 176.600 0.008 0.000 0.997 35 E CA 1.412 57.817 56.400 0.007 0.000 0.810 35 E CB -0.602 29.104 29.700 0.011 0.000 0.738 35 E HN 0.456 nan 8.360 nan 0.000 0.467 36 E N 1.031 121.240 120.200 0.015 0.000 2.267 36 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 36 E C 2.087 178.691 176.600 0.006 0.000 0.998 36 E CA 1.096 57.507 56.400 0.017 0.000 0.830 36 E CB -0.468 29.243 29.700 0.018 0.000 0.751 36 E HN 0.511 nan 8.360 nan 0.000 0.491 37 G N 0.441 109.243 108.800 0.004 0.000 2.418 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 37 G C 0.678 175.577 174.900 -0.002 0.000 1.158 37 G CA 0.994 46.095 45.100 0.001 0.000 0.771 37 G HN 0.363 nan 8.290 nan 0.000 0.545 38 S N -0.228 115.469 115.700 -0.005 0.000 2.774 38 S HA 0.653 5.123 4.470 -0.000 0.000 0.297 38 S C -0.492 174.092 174.600 -0.026 0.000 1.143 38 S CA 0.044 58.238 58.200 -0.010 0.000 1.090 38 S CB 1.774 64.971 63.200 -0.004 0.000 1.019 38 S HN 0.640 nan 8.310 nan 0.000 0.482 39 S N 3.180 118.857 115.700 -0.038 0.000 2.671 39 S HA 0.902 5.372 4.470 -0.000 0.000 0.299 39 S C -1.030 173.524 174.600 -0.076 0.000 1.116 39 S CA -0.888 57.259 58.200 -0.088 0.000 0.912 39 S CB 1.555 64.698 63.200 -0.094 0.000 1.130 39 S HN 1.235 nan 8.310 nan 0.000 0.501 40 L N 0.608 121.751 121.223 -0.133 0.000 2.409 40 L HA 0.811 5.151 4.340 -0.000 0.000 0.262 40 L C -1.259 175.602 176.870 -0.015 0.000 0.992 40 L CA -0.169 54.653 54.840 -0.031 0.000 0.817 40 L CB 2.126 44.197 42.059 0.020 0.000 1.350 40 L HN 1.154 nan 8.230 nan 0.000 0.411 41 H N 1.775 120.832 119.070 -0.022 0.000 3.155 41 H HA 0.556 5.112 4.556 -0.000 0.000 0.328 41 H C -1.923 173.461 175.328 0.092 0.000 1.059 41 H CA -0.490 55.583 56.048 0.042 0.000 1.378 41 H CB 1.365 31.202 29.762 0.126 0.000 1.998 41 H HN 0.724 nan 8.280 nan 0.000 0.480 42 E N 3.739 123.905 120.200 -0.056 0.000 2.293 42 E HA 0.304 4.654 4.350 -0.000 0.000 0.270 42 E C -1.129 175.408 176.600 -0.105 0.000 0.879 42 E CA -1.034 55.367 56.400 0.002 0.000 0.756 42 E CB 3.036 32.787 29.700 0.086 0.000 1.208 42 E HN 0.533 nan 8.360 nan 0.000 0.428 43 E N 1.278 121.461 120.200 -0.029 0.000 2.241 43 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 43 E C -1.680 174.933 176.600 0.021 0.000 0.882 43 E CA -0.463 55.927 56.400 -0.016 0.000 0.769 43 E CB 1.411 31.115 29.700 0.006 0.000 1.185 43 E HN 0.228 nan 8.360 nan 0.000 0.415 44 D N 2.759 123.173 120.400 0.024 0.000 2.473 44 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 44 D C 0.697 177.023 176.300 0.043 0.000 1.089 44 D CA -0.194 53.819 54.000 0.021 0.000 0.883 44 D CB 1.009 41.810 40.800 0.002 0.000 1.029 44 D HN 0.525 nan 8.370 nan 0.000 0.517 45 T N 0.328 114.917 114.554 0.058 0.000 3.035 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 45 T C 1.513 176.264 174.700 0.086 0.000 1.109 45 T CA 0.840 63.009 62.100 0.115 0.000 1.119 45 T CB 0.137 69.060 68.868 0.091 0.000 0.900 45 T HN 0.430 nan 8.240 nan 0.000 0.503 46 Q N 1.054 120.840 119.800 -0.024 0.000 2.096 46 Q HA 0.049 4.389 4.340 -0.000 0.000 0.197 46 Q C 2.138 177.943 176.000 -0.326 0.000 0.964 46 Q CA 0.792 56.528 55.803 -0.111 0.000 0.838 46 Q CB 0.071 28.768 28.738 -0.069 0.000 0.906 46 Q HN 0.454 nan 8.270 nan 0.000 0.444 47 R N -0.926 119.411 120.500 -0.271 0.000 2.397 47 R HA 0.104 4.444 4.340 -0.000 0.000 0.241 47 R C -0.583 175.556 176.300 -0.269 0.000 0.914 47 R CA 0.106 56.020 56.100 -0.309 0.000 1.071 47 R CB 0.577 30.798 30.300 -0.131 0.000 1.116 47 R HN 0.325 nan 8.270 nan 0.000 0.524 48 H N 0.185 119.257 119.070 0.003 0.000 2.692 48 H HA -0.161 4.395 4.556 -0.000 0.000 0.316 48 H C -0.922 174.409 175.328 0.004 0.000 1.176 48 H CA 0.835 56.885 56.048 0.003 0.000 1.142 48 H CB -2.226 27.538 29.762 0.003 0.000 1.475 48 H HN 0.472 nan 8.280 nan 0.000 0.423 49 E N 0.219 120.470 120.200 0.085 0.000 2.256 49 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 49 E C 0.309 176.936 176.600 0.045 0.000 0.892 49 E CA -0.681 55.754 56.400 0.057 0.000 0.775 49 E CB 2.536 32.255 29.700 0.033 0.000 1.207 49 E HN 0.357 nan 8.360 nan 0.000 0.420 50 T N -0.914 113.667 114.554 0.045 0.000 2.903 50 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 50 T C -1.422 173.333 174.700 0.092 0.000 1.093 50 T CA -0.770 61.340 62.100 0.016 0.000 1.002 50 T CB 1.183 70.023 68.868 -0.046 0.000 1.127 50 T HN 0.494 nan 8.240 nan 0.000 0.488 51 Y N 1.635 121.891 120.300 -0.074 0.000 2.477 51 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 51 Y C -0.943 174.968 175.900 0.018 0.000 0.981 51 Y CA -0.929 57.159 58.100 -0.019 0.000 1.033 51 Y CB 1.817 40.267 38.460 -0.018 0.000 1.245 51 Y HN 1.053 nan 8.280 nan 0.000 0.455 52 H N 5.372 123.978 119.070 -0.773 0.000 2.954 52 H HA 0.421 4.977 4.556 -0.000 0.000 0.361 52 H C -1.884 173.059 175.328 -0.642 0.000 1.122 52 H CA -0.456 55.295 56.048 -0.494 0.000 1.217 52 H CB 2.325 31.973 29.762 -0.191 0.000 1.776 52 H HN 0.904 nan 8.280 nan 0.000 0.533 53 Q N 3.382 122.681 119.800 -0.835 0.000 2.391 53 Q HA 0.431 4.771 4.340 -0.000 0.000 0.279 53 Q C -1.986 173.767 176.000 -0.411 0.000 1.028 53 Q CA -1.080 54.446 55.803 -0.462 0.000 0.836 53 Q CB 2.984 31.577 28.738 -0.243 0.000 1.414 53 Q HN 0.656 nan 8.270 nan 0.000 0.397 54 Q N 0.566 120.259 119.800 -0.179 0.000 2.268 54 Q HA 0.746 5.086 4.340 -0.000 0.000 0.266 54 Q C -1.233 174.748 176.000 -0.033 0.000 1.006 54 Q CA -1.035 54.712 55.803 -0.094 0.000 0.824 54 Q CB 2.207 30.927 28.738 -0.029 0.000 1.306 54 Q HN 0.813 nan 8.270 nan 0.000 0.424 55 G N 1.783 110.570 108.800 -0.022 0.000 2.524 55 G HA2 0.426 4.386 3.960 -0.000 0.000 0.310 55 G HA3 0.426 4.386 3.960 -0.000 0.000 0.310 55 G C -0.975 173.925 174.900 -0.000 0.000 1.279 55 G CA -0.611 44.486 45.100 -0.005 0.000 0.974 55 G HN 0.533 nan 8.290 nan 0.000 0.484 56 Q N -0.060 119.742 119.800 0.004 0.000 2.373 56 Q HA 0.438 4.778 4.340 -0.000 0.000 0.255 56 Q C 0.147 176.150 176.000 0.005 0.000 0.980 56 Q CA 0.008 55.814 55.803 0.005 0.000 0.882 56 Q CB 1.217 29.959 28.738 0.006 0.000 1.249 56 Q HN 0.626 nan 8.270 nan 0.000 0.438 57 S N 1.735 117.438 115.700 0.006 0.000 2.521 57 S HA 0.406 4.876 4.470 -0.000 0.000 0.295 57 S C -0.914 173.690 174.600 0.008 0.000 1.098 57 S CA -1.023 57.181 58.200 0.007 0.000 0.999 57 S CB 1.665 64.870 63.200 0.008 0.000 1.034 57 S HN 0.544 nan 8.310 nan 0.000 0.483 58 Q N 1.946 121.751 119.800 0.008 0.000 2.314 58 Q HA 0.526 4.865 4.340 -0.000 0.000 0.259 58 Q C -0.156 175.850 176.000 0.011 0.000 0.951 58 Q CA -0.834 54.974 55.803 0.008 0.000 0.909 58 Q CB 1.836 30.578 28.738 0.007 0.000 1.236 58 Q HN 0.773 nan 8.270 nan 0.000 0.444 59 V N 2.272 122.193 119.914 0.011 0.000 2.644 59 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 59 V C -0.836 175.268 176.094 0.016 0.000 1.053 59 V CA -0.743 61.566 62.300 0.014 0.000 0.987 59 V CB 1.297 33.128 31.823 0.014 0.000 1.006 59 V HN 0.754 nan 8.190 nan 0.000 0.472 60 L N 5.644 126.880 121.223 0.021 0.000 2.372 60 L HA 0.766 5.105 4.340 -0.000 0.000 0.274 60 L C -1.308 175.581 176.870 0.032 0.000 0.988 60 L CA -0.420 54.435 54.840 0.024 0.000 0.833 60 L CB 1.774 43.847 42.059 0.024 0.000 1.236 60 L HN 0.667 nan 8.230 nan 0.000 0.410 61 V N 4.945 124.878 119.914 0.032 0.000 2.444 61 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 61 V C -0.384 175.741 176.094 0.051 0.000 1.022 61 V CA -0.422 61.901 62.300 0.038 0.000 0.850 61 V CB 1.583 33.420 31.823 0.024 0.000 0.992 61 V HN 0.817 nan 8.190 nan 0.000 0.426 62 Q N 4.690 124.529 119.800 0.065 0.000 2.348 62 Q HA 0.799 5.139 4.340 -0.000 0.000 0.271 62 Q C -0.786 175.274 176.000 0.100 0.000 1.067 62 Q CA -0.879 54.977 55.803 0.089 0.000 0.839 62 Q CB 2.651 31.442 28.738 0.089 0.000 1.354 62 Q HN 0.913 nan 8.270 nan 0.000 0.447 63 R N -0.379 120.206 120.500 0.141 0.000 2.781 63 R HA 0.774 5.114 4.340 -0.000 0.000 0.269 63 R C -1.587 174.810 176.300 0.162 0.000 1.025 63 R CA -0.786 55.389 56.100 0.125 0.000 0.914 63 R CB 1.576 31.934 30.300 0.096 0.000 1.236 63 R HN 0.635 nan 8.270 nan 0.000 0.465 64 S N -0.645 115.075 115.700 0.034 0.000 2.565 64 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 64 S C -2.461 171.987 174.600 -0.254 0.000 1.153 64 S CA -1.065 57.063 58.200 -0.120 0.000 0.835 64 S CB 2.082 65.317 63.200 0.058 0.000 1.122 64 S HN 0.488 nan 8.310 nan 0.000 0.462 65 P HA 0.035 nan 4.420 nan 0.000 0.219 65 P C 0.103 177.224 177.300 -0.298 0.000 1.146 65 P CA 1.050 63.881 63.100 -0.447 0.000 0.808 65 P CB -0.109 31.227 31.700 -0.607 0.000 0.779 66 W N -0.173 121.011 121.300 -0.192 0.000 3.468 66 W HA 0.306 4.966 4.660 -0.000 0.000 0.352 66 W C 0.039 176.521 176.519 -0.062 0.000 1.212 66 W CA -0.045 57.239 57.345 -0.101 0.000 1.770 66 W CB -1.119 28.296 29.460 -0.074 0.000 1.005 66 W HN -0.213 nan 8.180 nan 0.000 0.766 67 L N 1.044 122.296 121.223 0.048 0.000 3.746 67 L HA -0.278 4.062 4.340 -0.000 0.000 0.542 67 L C -0.201 176.720 176.870 0.084 0.000 1.268 67 L CA 0.427 55.293 54.840 0.043 0.000 0.818 67 L CB -1.362 40.718 42.059 0.035 0.000 1.472 67 L HN 0.338 nan 8.230 nan 0.000 0.843 68 M N 1.200 120.846 119.600 0.077 0.000 2.298 68 M HA 0.485 4.965 4.480 -0.000 0.000 0.255 68 M C -1.095 175.253 176.300 0.079 0.000 1.021 68 M CA -0.327 55.025 55.300 0.088 0.000 0.968 68 M CB 1.354 34.014 32.600 0.100 0.000 2.037 68 M HN 0.195 nan 8.290 nan 0.000 0.478 69 M N 2.620 122.270 119.600 0.083 0.000 2.573 69 M HA 0.650 5.130 4.480 -0.000 0.000 0.309 69 M C -0.555 175.823 176.300 0.131 0.000 1.202 69 M CA -0.768 54.584 55.300 0.087 0.000 0.975 69 M CB 2.162 34.782 32.600 0.033 0.000 1.600 69 M HN 0.697 nan 8.290 nan 0.000 0.479 70 R N 2.004 122.576 120.500 0.119 0.000 2.548 70 R HA 0.693 5.033 4.340 -0.000 0.000 0.280 70 R C -1.665 174.700 176.300 0.109 0.000 1.061 70 R CA -0.350 55.819 56.100 0.115 0.000 0.915 70 R CB 1.802 32.148 30.300 0.077 0.000 1.210 70 R HN 0.816 nan 8.270 nan 0.000 0.442 71 M N 1.492 121.168 119.600 0.127 0.000 2.578 71 M HA 0.910 5.390 4.480 -0.000 0.000 0.276 71 M C -1.010 175.340 176.300 0.083 0.000 1.245 71 M CA -0.617 54.742 55.300 0.098 0.000 0.871 71 M CB 2.416 35.072 32.600 0.093 0.000 1.722 71 M HN 0.664 nan 8.290 nan 0.000 0.473 72 G N 1.289 110.123 108.800 0.056 0.000 2.323 72 G HA2 0.426 4.386 3.960 -0.000 0.000 0.291 72 G HA3 0.426 4.386 3.960 -0.000 0.000 0.291 72 G C -2.093 172.826 174.900 0.031 0.000 1.278 72 G CA -0.934 44.192 45.100 0.044 0.000 0.860 72 G HN 0.712 nan 8.290 nan 0.000 0.504 73 I N 1.426 122.010 120.570 0.025 0.000 2.330 73 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 73 I C 0.298 176.425 176.117 0.016 0.000 1.025 73 I CA -0.591 60.721 61.300 0.019 0.000 1.197 73 I CB 1.199 39.209 38.000 0.017 0.000 1.358 73 I HN 0.376 nan 8.210 nan 0.000 0.467 74 L N 7.102 128.334 121.223 0.015 0.000 3.515 74 L HA 0.159 4.499 4.340 -0.000 0.000 0.248 74 L C 0.972 177.848 176.870 0.010 0.000 1.499 74 L CA 0.695 55.543 54.840 0.013 0.000 1.101 74 L CB -1.114 40.952 42.059 0.012 0.000 1.434 74 L HN 0.846 nan 8.230 nan 0.000 0.451 75 G N 0.320 109.126 108.800 0.010 0.000 3.079 75 G HA2 0.053 4.013 3.960 -0.000 0.000 0.157 75 G HA3 0.053 4.013 3.960 -0.000 0.000 0.157 75 G C 0.726 175.630 174.900 0.008 0.000 1.447 75 G CA -0.488 44.617 45.100 0.008 0.000 0.753 75 G HN 0.217 nan 8.290 nan 0.000 0.989 76 R N 0.741 121.247 120.500 0.010 0.000 2.549 76 R HA 0.555 4.895 4.340 -0.000 0.000 0.259 76 R C 0.751 177.056 176.300 0.009 0.000 1.095 76 R CA 0.176 56.282 56.100 0.009 0.000 1.148 76 R CB 0.678 30.985 30.300 0.012 0.000 1.181 76 R HN 0.168 nan 8.270 nan 0.000 0.571 77 G N 0.532 109.336 108.800 0.006 0.000 2.606 77 G HA2 0.275 4.235 3.960 -0.000 0.000 0.252 77 G HA3 0.275 4.235 3.960 -0.000 0.000 0.252 77 G C -0.010 174.893 174.900 0.006 0.000 1.206 77 G CA -0.560 44.542 45.100 0.003 0.000 0.861 77 G HN 0.293 nan 8.290 nan 0.000 0.561 78 L N -0.366 120.859 121.223 0.003 0.000 2.399 78 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 78 L C 0.177 177.038 176.870 -0.015 0.000 1.089 78 L CA -0.666 54.179 54.840 0.008 0.000 0.802 78 L CB 1.701 43.768 42.059 0.013 0.000 1.180 78 L HN 0.512 nan 8.230 nan 0.000 0.454 79 Q N 1.199 120.989 119.800 -0.016 0.000 2.337 79 Q HA 0.289 4.629 4.340 -0.000 0.000 0.266 79 Q C -1.330 174.582 176.000 -0.145 0.000 1.023 79 Q CA -0.392 55.341 55.803 -0.117 0.000 0.829 79 Q CB 1.870 30.521 28.738 -0.144 0.000 1.306 79 Q HN 0.406 nan 8.270 nan 0.000 0.449 80 E N 3.198 123.258 120.200 -0.235 0.000 2.145 80 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 80 E C -1.180 175.255 176.600 -0.274 0.000 0.906 80 E CA -0.491 55.821 56.400 -0.146 0.000 0.761 80 E CB 1.050 30.713 29.700 -0.062 0.000 1.116 80 E HN 0.576 nan 8.360 nan 0.000 0.408 81 Y N 1.087 121.348 120.300 -0.064 0.000 2.457 81 Y HA 0.261 4.811 4.550 -0.000 0.000 0.333 81 Y C 0.311 176.186 175.900 -0.043 0.000 1.119 81 Y CA -0.829 57.191 58.100 -0.133 0.000 1.143 81 Y CB 1.440 39.678 38.460 -0.370 0.000 1.230 81 Y HN 0.375 nan 8.280 nan 0.000 0.469 82 Q N 2.222 122.146 119.800 0.208 0.000 2.347 82 Q HA 0.348 4.688 4.340 -0.000 0.000 0.262 82 Q C -0.712 175.425 176.000 0.228 0.000 0.980 82 Q CA -0.445 55.478 55.803 0.200 0.000 0.867 82 Q CB 0.650 29.515 28.738 0.211 0.000 1.242 82 Q HN 0.529 nan 8.270 nan 0.000 0.453 83 L N 4.181 125.485 121.223 0.135 0.000 2.294 83 L HA 0.141 4.481 4.340 -0.000 0.000 0.203 83 L C -1.456 175.505 176.870 0.152 0.000 1.150 83 L CA -0.663 54.244 54.840 0.112 0.000 0.847 83 L CB -0.982 41.108 42.059 0.052 0.000 1.231 83 L HN 0.732 nan 8.230 nan 0.000 0.568 84 P HA -0.241 nan 4.420 nan 0.000 0.016 84 P C -0.568 176.833 177.300 0.168 0.000 0.489 84 P CA 0.819 63.984 63.100 0.108 0.000 1.034 84 P CB -0.852 30.888 31.700 0.067 0.000 1.902 85 Y N 2.285 122.602 120.300 0.029 0.000 2.321 85 Y HA 0.138 4.688 4.550 -0.000 0.000 0.353 85 Y C 1.261 177.185 175.900 0.040 0.000 1.276 85 Y CA 0.003 58.131 58.100 0.046 0.000 1.545 85 Y CB 0.708 39.195 38.460 0.045 0.000 1.377 85 Y HN 0.308 nan 8.280 nan 0.000 0.650 86 Q N 3.128 122.394 119.800 -0.889 0.000 2.391 86 Q HA 0.656 4.996 4.340 -0.000 0.000 0.279 86 Q C -1.492 174.092 176.000 -0.694 0.000 1.028 86 Q CA -1.332 54.131 55.803 -0.566 0.000 0.836 86 Q CB 3.075 31.623 28.738 -0.316 0.000 1.414 86 Q HN 0.523 nan 8.270 nan 0.000 0.397 87 R N 0.142 120.453 120.500 -0.316 0.000 2.733 87 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 87 R C -0.741 175.500 176.300 -0.099 0.000 1.029 87 R CA -0.647 55.341 56.100 -0.187 0.000 0.888 87 R CB 1.589 31.823 30.300 -0.110 0.000 1.251 87 R HN 0.658 nan 8.270 nan 0.000 0.464 88 V N 0.000 119.879 119.914 -0.058 0.000 2.409 88 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 88 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 88 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 88 V HN 0.000 nan 8.190 nan 0.000 0.556