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 1q82_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 1.788 121.577 119.800 -0.019 0.000 2.227 2 Q HA 0.787 5.127 4.340 0.000 0.000 0.245 2 Q C -1.272 174.702 176.000 -0.043 0.000 0.926 2 Q CA -0.249 55.530 55.803 -0.040 0.000 0.895 2 Q CB 2.158 30.889 28.738 -0.013 0.000 1.230 2 Q HN 0.883 nan 8.270 nan 0.000 0.450 3 M N 2.551 122.112 119.600 -0.066 0.000 2.294 3 M HA 0.306 4.786 4.480 0.000 0.000 0.280 3 M C -2.722 173.649 176.300 0.118 0.000 1.085 3 M CA -1.600 53.690 55.300 -0.016 0.000 0.969 3 M CB 2.620 35.168 32.600 -0.087 0.000 1.770 3 M HN 0.196 nan 8.290 nan 0.000 0.485 4 P HA 0.063 nan 4.420 nan 0.000 0.268 4 P C -0.485 177.076 177.300 0.435 0.000 1.204 4 P CA 0.109 63.371 63.100 0.270 0.000 0.768 4 P CB 0.968 32.819 31.700 0.252 0.000 0.842 5 R N 4.019 124.735 120.500 0.360 0.000 2.096 5 R HA -0.036 4.304 4.340 0.000 0.000 0.235 5 R C 0.642 177.066 176.300 0.206 0.000 1.127 5 R CA 1.543 57.812 56.100 0.282 0.000 0.968 5 R CB 0.053 30.434 30.300 0.135 0.000 0.861 5 R HN 0.488 nan 8.270 nan 0.000 0.440 6 R N -1.007 119.628 120.500 0.225 0.000 2.744 6 R HA 0.442 4.782 4.340 0.000 0.000 0.279 6 R C -1.399 175.071 176.300 0.284 0.000 0.977 6 R CA -0.655 55.528 56.100 0.139 0.000 0.906 6 R CB 2.027 32.368 30.300 0.068 0.000 1.197 6 R HN 0.115 nan 8.270 nan 0.000 0.463 7 F N -1.535 118.507 119.950 0.155 0.000 2.765 7 F HA 0.348 4.875 4.527 0.000 0.000 0.313 7 F C -1.686 174.219 175.800 0.174 0.000 1.136 7 F CA -1.366 56.723 58.000 0.150 0.000 0.952 7 F CB 0.837 39.925 39.000 0.148 0.000 1.268 7 F HN 0.233 nan 8.300 nan 0.000 0.441 8 N N 1.724 120.629 118.700 0.342 0.000 2.520 8 N HA 0.526 5.266 4.740 0.000 0.000 0.273 8 N C -0.485 175.236 175.510 0.353 0.000 1.155 8 N CA 0.332 53.544 53.050 0.270 0.000 0.967 8 N CB 1.658 40.301 38.487 0.260 0.000 1.092 8 N HN 0.885 nan 8.380 nan 0.000 0.457 9 T N 0.555 115.162 114.554 0.089 0.000 2.770 9 T HA 0.099 4.449 4.350 0.000 0.000 0.323 9 T C -1.569 172.726 174.700 -0.674 0.000 1.683 9 T CA -0.662 61.328 62.100 -0.182 0.000 1.024 9 T CB 0.160 69.139 68.868 0.185 0.000 1.557 9 T HN 0.318 nan 8.240 nan 0.000 0.494 10 Y N 1.843 121.537 120.300 -1.011 0.000 2.632 10 Y HA 0.430 4.980 4.550 0.000 0.000 0.329 10 Y C 0.288 175.938 175.900 -0.417 0.000 1.174 10 Y CA -0.254 57.446 58.100 -0.667 0.000 1.469 10 Y CB 0.130 38.427 38.460 -0.271 0.000 1.242 10 Y HN 0.696 nan 8.280 nan 0.000 0.540 11 C N 10.670 129.474 119.300 -0.826 0.000 2.264 11 C HA 0.364 4.824 4.460 0.000 0.000 0.324 11 C C -0.951 173.423 174.990 -1.026 0.000 1.267 11 C CA -2.103 56.535 59.018 -0.634 0.000 1.618 11 C CB 0.427 28.123 27.740 -0.073 0.000 2.278 11 C HN 0.825 nan 8.230 nan 0.000 0.499 12 P HA -0.156 nan 4.420 nan 0.000 0.222 12 P C 0.849 177.861 177.300 -0.481 0.000 1.147 12 P CA 1.641 64.361 63.100 -0.633 0.000 0.790 12 P CB 0.078 31.448 31.700 -0.549 0.000 0.780 13 H N -1.031 117.927 119.070 -0.187 0.000 2.284 13 H HA 0.052 4.608 4.556 0.000 0.000 0.314 13 H C 2.258 177.521 175.328 -0.107 0.000 1.058 13 H CA 0.720 56.709 56.048 -0.098 0.000 1.394 13 H CB -1.154 28.574 29.762 -0.055 0.000 1.431 13 H HN 0.157 nan 8.280 nan 0.000 0.537 14 C N 1.175 120.469 119.300 -0.009 0.000 2.432 14 C HA -0.066 4.394 4.460 0.000 0.000 0.282 14 C C 1.263 176.209 174.990 -0.072 0.000 1.388 14 C CA 0.736 59.732 59.018 -0.036 0.000 1.777 14 C CB -1.422 26.294 27.740 -0.041 0.000 1.882 14 C HN 0.694 nan 8.230 nan 0.000 0.520 15 N N 1.025 119.601 118.700 -0.207 0.000 2.815 15 N HA -0.162 4.578 4.740 0.000 0.000 0.248 15 N C -0.490 175.038 175.510 0.030 0.000 1.110 15 N CA 1.522 54.490 53.050 -0.136 0.000 0.699 15 N CB -1.174 37.337 38.487 0.040 0.000 1.040 15 N HN 0.918 nan 8.380 nan 0.000 0.555 16 E N -1.426 118.694 120.200 -0.134 0.000 2.392 16 E HA 0.207 4.557 4.350 0.000 0.000 0.281 16 E C -1.437 175.240 176.600 0.128 0.000 1.088 16 E CA -0.814 55.683 56.400 0.162 0.000 0.850 16 E CB 0.376 30.150 29.700 0.124 0.000 1.267 16 E HN 0.157 nan 8.360 nan 0.000 0.438 17 H N 0.888 120.053 119.070 0.159 0.000 2.929 17 H HA 0.324 4.880 4.556 0.000 0.000 0.317 17 H C -0.478 174.916 175.328 0.110 0.000 1.031 17 H CA 0.872 57.014 56.048 0.157 0.000 1.466 17 H CB 0.811 30.671 29.762 0.163 0.000 1.482 17 H HN 0.355 nan 8.280 nan 0.000 0.561 18 Q N 1.112 120.996 119.800 0.141 0.000 2.575 18 Q HA 0.165 4.505 4.340 0.000 0.000 0.290 18 Q C -0.889 175.173 176.000 0.103 0.000 0.963 18 Q CA -0.950 54.904 55.803 0.085 0.000 0.783 18 Q CB 2.473 31.204 28.738 -0.011 0.000 1.467 18 Q HN 0.666 nan 8.270 nan 0.000 0.402 19 E N 1.260 121.471 120.200 0.018 0.000 2.299 19 E HA 0.078 4.428 4.350 0.000 0.000 0.272 19 E C -1.169 175.349 176.600 -0.136 0.000 1.043 19 E CA 0.163 56.557 56.400 -0.010 0.000 0.895 19 E CB 0.431 30.124 29.700 -0.011 0.000 1.011 19 E HN 0.385 nan 8.360 nan 0.000 0.432 20 H N 2.443 121.364 119.070 -0.248 0.000 2.499 20 H HA 0.262 4.818 4.556 0.000 0.000 0.340 20 H C -0.525 174.624 175.328 -0.299 0.000 1.148 20 H CA -0.630 55.264 56.048 -0.257 0.000 1.215 20 H CB 1.392 30.980 29.762 -0.291 0.000 1.529 20 H HN 0.447 nan 8.280 nan 0.000 0.510 21 E N 2.353 122.499 120.200 -0.092 0.000 2.158 21 E HA 0.334 4.684 4.350 0.000 0.000 0.271 21 E C -1.131 175.403 176.600 -0.111 0.000 0.911 21 E CA -0.780 55.562 56.400 -0.097 0.000 0.767 21 E CB 1.317 30.959 29.700 -0.098 0.000 1.120 21 E HN 0.315 nan 8.360 nan 0.000 0.405 22 V N 4.461 124.324 119.914 -0.085 0.000 2.407 22 V HA 0.328 4.448 4.120 0.000 0.000 0.278 22 V C 0.112 175.996 176.094 -0.350 0.000 1.037 22 V CA -0.270 61.950 62.300 -0.134 0.000 0.900 22 V CB 1.246 33.209 31.823 0.233 0.000 0.983 22 V HN 0.688 nan 8.190 nan 0.000 0.459 23 E N 3.818 123.814 120.200 -0.340 0.000 2.340 23 E HA 0.466 4.816 4.350 0.000 0.000 0.273 23 E C -1.125 175.358 176.600 -0.194 0.000 0.891 23 E CA -0.960 55.209 56.400 -0.385 0.000 0.757 23 E CB 2.091 31.633 29.700 -0.263 0.000 1.231 23 E HN 0.593 nan 8.360 nan 0.000 0.439 24 K N 1.664 121.990 120.400 -0.124 0.000 2.249 24 K HA 0.229 4.549 4.320 0.000 0.000 0.280 24 K C -0.570 176.000 176.600 -0.049 0.000 1.033 24 K CA -0.557 55.725 56.287 -0.008 0.000 0.946 24 K CB 1.427 33.968 32.500 0.069 0.000 1.005 24 K HN 0.262 nan 8.250 nan 0.000 0.469 25 V N 4.914 124.804 119.914 -0.040 0.000 2.409 25 V HA -0.021 4.099 4.120 0.000 0.000 0.270 25 V C 0.651 176.730 176.094 -0.026 0.000 1.019 25 V CA 0.247 62.526 62.300 -0.034 0.000 1.066 25 V CB -0.492 31.318 31.823 -0.022 0.000 1.021 25 V HN 0.617 nan 8.190 nan 0.000 0.476 26 R N 3.419 123.902 120.500 -0.029 0.000 2.389 26 R HA 0.291 4.631 4.340 0.000 0.000 0.295 26 R C 0.476 176.767 176.300 -0.015 0.000 1.075 26 R CA -0.277 55.810 56.100 -0.022 0.000 1.005 26 R CB 0.687 30.971 30.300 -0.027 0.000 0.987 26 R HN 0.678 nan 8.270 nan 0.000 0.452 27 S N 0.936 116.630 115.700 -0.010 0.000 2.560 27 S HA 0.117 4.587 4.470 0.000 0.000 0.284 27 S C 0.497 175.094 174.600 -0.005 0.000 1.327 27 S CA -0.362 57.834 58.200 -0.005 0.000 1.055 27 S CB 1.121 64.319 63.200 -0.003 0.000 0.868 27 S HN 0.710 nan 8.310 nan 0.000 0.506 28 G N 1.391 110.191 108.800 -0.001 0.000 2.425 28 G HA2 0.470 4.430 3.960 0.000 0.000 0.302 28 G HA3 0.470 4.430 3.960 0.000 0.000 0.302 28 G C -0.410 174.491 174.900 0.002 0.000 1.159 28 G CA -0.708 44.392 45.100 0.000 0.000 0.865 28 G HN 0.644 nan 8.290 nan 0.000 0.515 29 R N 0.688 121.188 120.500 0.000 0.000 2.441 29 R HA 0.190 4.530 4.340 0.000 0.000 0.284 29 R C 0.241 176.543 176.300 0.003 0.000 1.070 29 R CA -0.285 55.815 56.100 0.000 0.000 1.047 29 R CB 0.548 30.847 30.300 -0.002 0.000 1.016 29 R HN 0.583 nan 8.270 nan 0.000 0.477 30 Q N 0.865 120.668 119.800 0.004 0.000 2.340 30 Q HA 0.049 4.389 4.340 0.000 0.000 0.249 30 Q C 0.920 176.921 176.000 0.002 0.000 0.957 30 Q CA 0.164 55.971 55.803 0.006 0.000 0.882 30 Q CB 1.549 30.291 28.738 0.006 0.000 1.235 30 Q HN 0.789 nan 8.270 nan 0.000 0.439 31 T N -2.202 112.355 114.554 0.004 0.000 3.054 31 T HA 0.122 4.472 4.350 0.000 0.000 0.259 31 T C 1.244 175.941 174.700 -0.006 0.000 1.092 31 T CA 0.381 62.482 62.100 0.001 0.000 1.121 31 T CB 0.006 68.877 68.868 0.006 0.000 0.912 31 T HN 0.939 nan 8.240 nan 0.000 0.489 32 G N 1.454 110.250 108.800 -0.007 0.000 2.198 32 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 32 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 32 G C 0.410 175.293 174.900 -0.028 0.000 1.025 32 G CA 0.607 45.694 45.100 -0.021 0.000 0.769 32 G HN 0.570 nan 8.290 nan 0.000 0.507 33 M N -1.646 117.947 119.600 -0.012 0.000 2.289 33 M HA 0.252 4.732 4.480 0.000 0.000 0.335 33 M C 0.864 177.174 176.300 0.016 0.000 0.961 33 M CA -0.348 54.948 55.300 -0.007 0.000 1.018 33 M CB 0.610 33.212 32.600 0.003 0.000 1.678 33 M HN 0.005 nan 8.290 nan 0.000 0.589 34 K N 0.089 120.504 120.400 0.026 0.000 2.230 34 K HA -0.071 4.249 4.320 0.000 0.000 0.253 34 K C 0.378 177.027 176.600 0.081 0.000 1.008 34 K CA 0.100 56.434 56.287 0.077 0.000 0.910 34 K CB 0.179 32.730 32.500 0.086 0.000 0.994 34 K HN 0.230 nan 8.250 nan 0.000 0.495 35 W N 1.938 123.254 121.300 0.025 0.000 2.342 35 W HA -0.185 4.475 4.660 0.000 0.000 0.297 35 W C 1.360 177.910 176.519 0.052 0.000 1.213 35 W CA 1.028 58.392 57.345 0.032 0.000 1.251 35 W CB -0.165 29.316 29.460 0.035 0.000 1.136 35 W HN 0.588 nan 8.180 nan 0.000 0.526 36 I N 1.197 121.666 120.570 -0.168 0.000 2.493 36 I HA -0.252 3.918 4.170 0.000 0.000 0.254 36 I C 1.875 177.818 176.117 -0.290 0.000 1.160 36 I CA 1.869 62.972 61.300 -0.329 0.000 1.445 36 I CB -0.593 37.444 38.000 0.060 0.000 1.086 36 I HN -0.036 nan 8.210 nan 0.000 0.433 37 D N 0.352 120.625 120.400 -0.213 0.000 2.103 37 D HA -0.119 4.521 4.640 0.000 0.000 0.199 37 D C 2.213 178.344 176.300 -0.282 0.000 0.978 37 D CA 1.041 54.922 54.000 -0.197 0.000 0.829 37 D CB -0.174 40.562 40.800 -0.107 0.000 0.981 37 D HN 0.424 nan 8.370 nan 0.000 0.464 38 R N 0.753 121.078 120.500 -0.293 0.000 2.115 38 R HA -0.062 4.278 4.340 0.000 0.000 0.226 38 R C 2.304 178.377 176.300 -0.378 0.000 1.100 38 R CA 0.552 56.488 56.100 -0.274 0.000 0.980 38 R CB -0.276 29.910 30.300 -0.191 0.000 0.875 38 R HN 0.268 nan 8.270 nan 0.000 0.445 39 Q N 1.321 120.771 119.800 -0.583 0.000 2.167 39 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 39 Q C 2.209 177.882 176.000 -0.545 0.000 0.970 39 Q CA 1.139 56.640 55.803 -0.504 0.000 0.855 39 Q CB 0.103 28.407 28.738 -0.723 0.000 0.911 39 Q HN 0.227 nan 8.270 nan 0.000 0.438 40 R N 0.270 120.224 120.500 -0.910 0.000 2.066 40 R HA -0.146 4.194 4.340 0.000 0.000 0.232 40 R C 1.912 177.722 176.300 -0.816 0.000 1.131 40 R CA 1.725 56.826 56.100 -1.665 0.000 0.955 40 R CB -0.013 29.564 30.300 -1.205 0.000 0.851 40 R HN 0.330 nan 8.270 nan 0.000 0.432 41 E N -0.021 119.887 120.200 -0.487 0.000 2.023 41 E HA -0.238 4.112 4.350 0.000 0.000 0.196 41 E C 2.256 178.714 176.600 -0.237 0.000 1.003 41 E CA 1.218 57.443 56.400 -0.293 0.000 0.809 41 E CB -0.177 29.399 29.700 -0.208 0.000 0.755 41 E HN 0.263 nan 8.360 nan 0.000 0.449 42 R N 0.509 120.880 120.500 -0.216 0.000 2.094 42 R HA -0.162 4.178 4.340 0.000 0.000 0.239 42 R C 1.727 177.973 176.300 -0.089 0.000 1.137 42 R CA 1.751 57.774 56.100 -0.129 0.000 0.943 42 R CB -0.180 30.057 30.300 -0.104 0.000 0.850 42 R HN 0.113 nan 8.270 nan 0.000 0.433 43 N N -0.341 118.300 118.700 -0.099 0.000 2.463 43 N HA 0.005 4.745 4.740 0.000 0.000 0.181 43 N C -0.332 175.188 175.510 0.018 0.000 1.078 43 N CA 0.360 53.422 53.050 0.020 0.000 0.902 43 N CB 0.492 39.102 38.487 0.204 0.000 0.970 43 N HN -0.055 nan 8.380 nan 0.000 0.451 44 S N -0.256 115.389 115.700 -0.091 0.000 2.489 44 S HA 0.665 5.135 4.470 0.000 0.000 0.277 44 S C 0.647 175.226 174.600 -0.034 0.000 1.230 44 S CA -0.489 57.680 58.200 -0.052 0.000 1.053 44 S CB 1.325 64.446 63.200 -0.131 0.000 0.955 44 S HN 0.406 nan 8.310 nan 0.000 0.488 45 G N 2.027 110.825 108.800 -0.004 0.000 2.896 45 G HA2 0.520 4.480 3.960 0.000 0.000 0.247 45 G HA3 0.520 4.480 3.960 0.000 0.000 0.247 45 G C -0.909 173.992 174.900 0.002 0.000 1.187 45 G CA -0.852 44.245 45.100 -0.004 0.000 0.837 45 G HN 0.612 nan 8.290 nan 0.000 0.559 46 I N 2.129 122.702 120.570 0.004 0.000 2.618 46 I HA 0.401 4.571 4.170 0.000 0.000 0.284 46 I C 1.217 177.341 176.117 0.010 0.000 1.146 46 I CA 1.467 62.770 61.300 0.005 0.000 1.425 46 I CB 0.157 38.160 38.000 0.004 0.000 1.383 46 I HN 1.184 nan 8.210 nan 0.000 0.562 47 G N 5.111 113.917 108.800 0.010 0.000 2.741 47 G HA2 -0.298 3.662 3.960 0.000 0.000 0.222 47 G HA3 -0.298 3.662 3.960 0.000 0.000 0.222 47 G C -0.213 174.699 174.900 0.019 0.000 1.364 47 G CA -0.427 44.681 45.100 0.013 0.000 0.866 47 G HN 0.862 nan 8.290 nan 0.000 0.555 48 N N 0.374 119.086 118.700 0.021 0.000 2.292 48 N HA 0.180 4.920 4.740 0.000 0.000 0.242 48 N C 0.492 176.028 175.510 0.044 0.000 1.243 48 N CA 0.944 54.011 53.050 0.028 0.000 0.851 48 N CB 0.339 38.839 38.487 0.022 0.000 1.093 48 N HN 0.453 nan 8.380 nan 0.000 0.450 49 D N 2.186 122.626 120.400 0.066 0.000 2.525 49 D HA 0.201 4.841 4.640 0.000 0.000 0.229 49 D C 1.284 177.658 176.300 0.123 0.000 1.202 49 D CA 0.573 54.644 54.000 0.118 0.000 0.828 49 D CB -0.340 40.556 40.800 0.161 0.000 1.008 49 D HN 0.748 nan 8.370 nan 0.000 0.493 50 G N 2.967 111.798 108.800 0.051 0.000 2.602 50 G HA2 -0.477 3.483 3.960 0.000 0.000 0.310 50 G HA3 -0.477 3.483 3.960 0.000 0.000 0.310 50 G C 1.280 176.149 174.900 -0.051 0.000 1.183 50 G CA 1.005 46.103 45.100 -0.004 0.000 0.979 50 G HN 0.428 nan 8.290 nan 0.000 0.545 51 K N 0.095 120.392 120.400 -0.171 0.000 2.057 51 K HA 0.166 4.486 4.320 0.000 0.000 0.207 51 K C 2.404 178.877 176.600 -0.212 0.000 1.049 51 K CA 2.135 58.262 56.287 -0.267 0.000 0.931 51 K CB -0.442 31.774 32.500 -0.474 0.000 0.714 51 K HN 0.464 nan 8.250 nan 0.000 0.440 52 F N 1.945 121.886 119.950 -0.015 0.000 2.494 52 F HA -0.037 4.490 4.527 0.000 0.000 0.298 52 F C 1.679 177.468 175.800 -0.018 0.000 1.106 52 F CA 0.353 58.339 58.000 -0.024 0.000 1.452 52 F CB 0.127 39.104 39.000 -0.038 0.000 1.085 52 F HN 0.028 nan 8.300 nan 0.000 0.569 53 S N -0.828 114.943 115.700 0.119 0.000 2.575 53 S HA 0.078 4.548 4.470 0.000 0.000 0.215 53 S C 0.557 175.180 174.600 0.038 0.000 0.966 53 S CA -0.113 58.129 58.200 0.070 0.000 0.911 53 S CB -0.090 63.140 63.200 0.050 0.000 0.780 53 S HN 0.171 nan 8.310 nan 0.000 0.514 54 K N 1.706 122.124 120.400 0.029 0.000 2.098 54 K HA 0.494 4.814 4.320 0.000 0.000 0.261 54 K C -0.310 176.303 176.600 0.022 0.000 0.987 54 K CA -0.522 55.772 56.287 0.012 0.000 0.916 54 K CB 1.477 33.971 32.500 -0.011 0.000 1.039 54 K HN 0.067 nan 8.250 nan 0.000 0.455 55 V N -0.798 119.124 119.914 0.014 0.000 2.769 55 V HA 0.424 4.544 4.120 0.000 0.000 0.312 55 V C -2.416 173.685 176.094 0.011 0.000 1.061 55 V CA -2.443 59.866 62.300 0.015 0.000 0.931 55 V CB 0.798 32.628 31.823 0.013 0.000 1.010 55 V HN 0.649 nan 8.190 nan 0.000 0.433 56 P HA 0.018 nan 4.420 nan 0.000 0.247 56 P C 1.251 178.555 177.300 0.006 0.000 1.103 56 P CA 1.495 64.600 63.100 0.010 0.000 0.797 56 P CB -0.178 31.528 31.700 0.009 0.000 0.710 57 G N 2.604 111.408 108.800 0.006 0.000 2.908 57 G HA2 0.074 4.034 3.960 0.000 0.000 0.218 57 G HA3 0.074 4.034 3.960 0.000 0.000 0.218 57 G C 0.682 175.584 174.900 0.003 0.000 1.311 57 G CA 0.932 46.034 45.100 0.004 0.000 0.787 57 G HN 0.924 nan 8.290 nan 0.000 0.700 58 G N -2.407 106.395 108.800 0.003 0.000 2.392 58 G HA2 0.440 4.400 3.960 0.000 0.000 0.260 58 G HA3 0.440 4.400 3.960 0.000 0.000 0.260 58 G C -2.295 172.606 174.900 0.001 0.000 1.226 58 G CA 0.143 45.244 45.100 0.002 0.000 0.913 58 G HN 0.400 nan 8.290 nan 0.000 0.483 59 D N 0.078 120.478 120.400 0.001 0.000 2.732 59 D HA 0.552 5.192 4.640 0.000 0.000 0.229 59 D C -0.809 175.490 176.300 -0.000 0.000 1.152 59 D CA -0.497 53.503 54.000 -0.001 0.000 0.854 59 D CB 2.670 43.469 40.800 -0.002 0.000 1.590 59 D HN 0.310 nan 8.370 nan 0.000 0.468 60 K N 2.055 122.454 120.400 -0.002 0.000 2.172 60 K HA 0.318 4.638 4.320 0.000 0.000 0.276 60 K C -1.407 175.192 176.600 -0.002 0.000 1.013 60 K CA -1.665 54.622 56.287 -0.001 0.000 0.913 60 K CB 0.924 33.423 32.500 -0.001 0.000 1.055 60 K HN 0.036 nan 8.250 nan 0.000 0.461 61 P HA -0.151 nan 4.420 nan 0.000 0.218 61 P C -0.445 176.854 177.300 -0.002 0.000 1.152 61 P CA 1.268 64.369 63.100 0.001 0.000 0.857 61 P CB 0.250 31.951 31.700 0.003 0.000 0.787 62 T N 0.435 114.988 114.554 -0.003 0.000 2.912 62 T HA 0.337 4.687 4.350 0.000 0.000 0.299 62 T C -0.363 174.327 174.700 -0.017 0.000 1.052 62 T CA -0.817 61.278 62.100 -0.008 0.000 0.996 62 T CB 2.281 71.149 68.868 -0.000 0.000 1.070 62 T HN -0.173 nan 8.240 nan 0.000 0.465 63 K N 2.041 122.421 120.400 -0.033 0.000 2.098 63 K HA 0.499 4.819 4.320 0.000 0.000 0.261 63 K C 0.100 176.650 176.600 -0.083 0.000 0.987 63 K CA -0.706 55.552 56.287 -0.048 0.000 0.916 63 K CB 1.546 34.015 32.500 -0.051 0.000 1.039 63 K HN 0.455 nan 8.250 nan 0.000 0.455 64 K N 0.591 120.938 120.400 -0.089 0.000 2.126 64 K HA 0.153 4.473 4.320 0.000 0.000 0.257 64 K C -0.033 176.419 176.600 -0.247 0.000 1.007 64 K CA -0.190 56.012 56.287 -0.142 0.000 0.928 64 K CB 0.611 33.066 32.500 -0.074 0.000 1.013 64 K HN 0.364 nan 8.250 nan 0.000 0.473 65 T N 1.759 116.036 114.554 -0.463 0.000 2.853 65 T HA -0.036 4.314 4.350 0.000 0.000 0.298 65 T C -0.447 174.079 174.700 -0.291 0.000 0.978 65 T CA 0.393 62.144 62.100 -0.582 0.000 1.152 65 T CB 0.037 68.085 68.868 -1.367 0.000 0.914 65 T HN 0.396 nan 8.240 nan 0.000 0.539 66 D N 4.990 125.276 120.400 -0.189 0.000 2.460 66 D HA 0.400 5.040 4.640 0.000 0.000 0.268 66 D C -0.442 175.818 176.300 -0.067 0.000 1.153 66 D CA -0.343 53.605 54.000 -0.088 0.000 0.929 66 D CB -0.135 40.629 40.800 -0.061 0.000 1.015 66 D HN 0.362 nan 8.370 nan 0.000 0.502 67 L N 1.213 122.402 121.223 -0.056 0.000 2.271 67 L HA 0.633 4.973 4.340 0.000 0.000 0.265 67 L C 0.257 177.049 176.870 -0.130 0.000 1.013 67 L CA -1.127 53.647 54.840 -0.111 0.000 0.820 67 L CB 1.880 43.813 42.059 -0.211 0.000 1.352 67 L HN -0.075 nan 8.230 nan 0.000 0.443 68 K N 0.500 120.738 120.400 -0.269 0.000 2.443 68 K HA 0.458 4.778 4.320 0.000 0.000 0.252 68 K C -1.910 174.460 176.600 -0.384 0.000 0.933 68 K CA -0.624 55.550 56.287 -0.188 0.000 0.792 68 K CB 2.146 34.586 32.500 -0.101 0.000 1.185 68 K HN 0.289 nan 8.250 nan 0.000 0.425 69 Y N 2.143 122.358 120.300 -0.142 0.000 2.491 69 Y HA 0.293 4.843 4.550 0.000 0.000 0.334 69 Y C 0.177 176.141 175.900 0.107 0.000 0.969 69 Y CA -0.750 57.293 58.100 -0.095 0.000 1.241 69 Y CB 0.868 39.076 38.460 -0.420 0.000 1.105 69 Y HN 0.175 nan 8.280 nan 0.000 0.503 70 R N 1.878 122.456 120.500 0.129 0.000 2.254 70 R HA 0.333 4.673 4.340 0.000 0.000 0.318 70 R C -0.569 175.682 176.300 -0.081 0.000 1.031 70 R CA -0.520 55.618 56.100 0.064 0.000 0.905 70 R CB 1.165 31.446 30.300 -0.030 0.000 1.050 70 R HN 0.657 nan 8.270 nan 0.000 0.456 71 C N 2.676 121.852 119.300 -0.207 0.000 2.593 71 C HA 0.228 4.688 4.460 0.000 0.000 0.409 71 C C 2.085 176.884 174.990 -0.318 0.000 1.304 71 C CA -0.213 58.428 59.018 -0.628 0.000 2.007 71 C CB 0.084 27.495 27.740 -0.547 0.000 2.614 71 C HN 1.015 nan 8.230 nan 0.000 0.585 72 G N 2.372 110.981 108.800 -0.318 0.000 2.535 72 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 72 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 72 G C 1.352 176.179 174.900 -0.120 0.000 1.122 72 G CA 1.077 46.074 45.100 -0.171 0.000 0.769 72 G HN 0.912 nan 8.290 nan 0.000 0.549 73 E N -1.052 119.074 120.200 -0.124 0.000 2.367 73 E HA -0.026 4.324 4.350 0.000 0.000 0.204 73 E C 2.181 178.740 176.600 -0.068 0.000 0.840 73 E CA 0.512 56.865 56.400 -0.078 0.000 1.051 73 E CB -0.002 29.662 29.700 -0.060 0.000 1.051 73 E HN 0.318 nan 8.360 nan 0.000 0.509 74 C N -0.528 118.725 119.300 -0.078 0.000 2.634 74 C HA 0.491 4.951 4.460 0.000 0.000 0.268 74 C C 1.873 176.820 174.990 -0.071 0.000 1.322 74 C CA 0.890 59.871 59.018 -0.063 0.000 1.737 74 C CB -0.528 27.184 27.740 -0.047 0.000 1.976 74 C HN 0.619 nan 8.230 nan 0.000 0.547 75 G N 0.973 109.724 108.800 -0.081 0.000 2.184 75 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 75 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 75 G C -0.030 174.831 174.900 -0.065 0.000 0.975 75 G CA 0.575 45.631 45.100 -0.073 0.000 0.642 75 G HN 0.716 nan 8.290 nan 0.000 0.536 76 K N 1.017 121.375 120.400 -0.069 0.000 2.258 76 K HA 0.658 4.978 4.320 0.000 0.000 0.284 76 K C 0.618 177.281 176.600 0.106 0.000 1.051 76 K CA 0.193 56.427 56.287 -0.088 0.000 0.923 76 K CB 1.530 33.812 32.500 -0.363 0.000 1.046 76 K HN 0.442 nan 8.250 nan 0.000 0.474 77 A N 3.190 126.085 122.820 0.125 0.000 2.264 77 A HA 0.396 4.716 4.320 0.000 0.000 0.304 77 A C -0.536 177.304 177.584 0.425 0.000 1.100 77 A CA -0.467 51.715 52.037 0.242 0.000 0.839 77 A CB 0.425 19.490 19.000 0.109 0.000 1.121 77 A HN 0.942 nan 8.150 nan 0.000 0.496 78 H N -0.606 118.641 119.070 0.295 0.000 3.012 78 H HA 0.634 5.190 4.556 0.000 0.000 0.367 78 H C -2.027 173.462 175.328 0.269 0.000 1.211 78 H CA -0.956 55.235 56.048 0.239 0.000 1.139 78 H CB 0.561 30.380 29.762 0.095 0.000 1.838 78 H HN 0.498 nan 8.280 nan 0.000 0.550 79 L N 2.028 123.349 121.223 0.162 0.000 2.344 79 L HA 0.641 4.981 4.340 0.000 0.000 0.272 79 L C 0.453 177.407 176.870 0.142 0.000 1.035 79 L CA -0.832 54.097 54.840 0.148 0.000 0.807 79 L CB 1.530 43.666 42.059 0.129 0.000 1.237 79 L HN 0.525 nan 8.230 nan 0.000 0.442 80 R N 0.195 120.792 120.500 0.162 0.000 2.888 80 R HA 0.367 4.707 4.340 0.000 0.000 0.264 80 R C -0.984 175.410 176.300 0.156 0.000 1.045 80 R CA -1.047 55.116 56.100 0.104 0.000 0.962 80 R CB 1.877 32.138 30.300 -0.065 0.000 1.210 80 R HN 0.530 nan 8.270 nan 0.000 0.479 81 E N 0.371 120.656 120.200 0.141 0.000 2.414 81 E HA 0.062 4.412 4.350 0.000 0.000 0.263 81 E C -0.051 176.683 176.600 0.222 0.000 1.000 81 E CA 0.117 56.607 56.400 0.151 0.000 0.914 81 E CB 0.872 30.654 29.700 0.136 0.000 0.948 81 E HN 0.626 nan 8.360 nan 0.000 0.444 82 G N 2.805 111.686 108.800 0.136 0.000 2.528 82 G HA2 0.406 4.366 3.960 0.000 0.000 0.289 82 G HA3 0.406 4.366 3.960 0.000 0.000 0.289 82 G C -1.373 173.623 174.900 0.160 0.000 1.192 82 G CA -0.608 44.511 45.100 0.031 0.000 0.921 82 G HN 0.633 nan 8.290 nan 0.000 0.512 83 W N -0.448 120.873 121.300 0.035 0.000 3.274 83 W HA 0.625 5.285 4.660 0.000 0.000 0.327 83 W C -0.276 176.250 176.519 0.011 0.000 1.172 83 W CA -1.704 55.652 57.345 0.018 0.000 1.217 83 W CB 0.938 30.405 29.460 0.012 0.000 1.376 83 W HN 0.498 nan 8.180 nan 0.000 0.507 84 R N 2.745 123.310 120.500 0.110 0.000 2.488 84 R HA 0.342 4.682 4.340 0.000 0.000 0.317 84 R C -0.247 176.093 176.300 0.066 0.000 0.941 84 R CA 0.859 56.980 56.100 0.036 0.000 1.076 84 R CB 0.030 30.372 30.300 0.069 0.000 0.917 84 R HN 0.604 nan 8.270 nan 0.000 0.407 85 A N 2.420 125.202 122.820 -0.062 0.000 2.411 85 A HA 0.419 4.739 4.320 0.000 0.000 0.285 85 A C 1.032 178.592 177.584 -0.040 0.000 1.129 85 A CA -0.455 51.568 52.037 -0.024 0.000 0.736 85 A CB 1.562 20.497 19.000 -0.108 0.000 1.186 85 A HN 0.784 nan 8.150 nan 0.000 0.445 86 G N 1.220 110.017 108.800 -0.004 0.000 2.505 86 G HA2 -0.069 3.891 3.960 0.000 0.000 0.220 86 G HA3 -0.069 3.891 3.960 0.000 0.000 0.220 86 G C 0.845 175.730 174.900 -0.024 0.000 1.145 86 G CA 1.330 46.423 45.100 -0.011 0.000 0.761 86 G HN 0.803 nan 8.290 nan 0.000 0.571 87 R N -1.579 118.906 120.500 -0.026 0.000 2.668 87 R HA 0.587 4.927 4.340 0.000 0.000 0.272 87 R C -2.286 173.977 176.300 -0.062 0.000 1.019 87 R CA -0.858 55.218 56.100 -0.039 0.000 0.894 87 R CB 1.502 31.788 30.300 -0.023 0.000 1.228 87 R HN 0.096 nan 8.270 nan 0.000 0.460 88 L N 2.622 123.782 121.223 -0.106 0.000 2.404 88 L HA 0.465 4.805 4.340 0.000 0.000 0.272 88 L C -1.376 175.332 176.870 -0.271 0.000 0.980 88 L CA -0.029 54.689 54.840 -0.203 0.000 0.836 88 L CB 1.918 43.805 42.059 -0.286 0.000 1.238 88 L HN 0.651 nan 8.230 nan 0.000 0.408 89 E N 4.548 124.587 120.200 -0.267 0.000 2.176 89 E HA 0.400 4.750 4.350 0.000 0.000 0.267 89 E C -1.334 175.113 176.600 -0.256 0.000 0.893 89 E CA -0.553 55.737 56.400 -0.184 0.000 0.761 89 E CB 1.533 31.204 29.700 -0.048 0.000 1.133 89 E HN 0.330 nan 8.360 nan 0.000 0.409 90 F N 1.598 121.571 119.950 0.039 0.000 2.399 90 F HA 0.147 4.674 4.527 0.000 0.000 0.342 90 F C 0.947 176.775 175.800 0.048 0.000 1.106 90 F CA -0.413 57.618 58.000 0.051 0.000 1.196 90 F CB 0.719 39.745 39.000 0.042 0.000 1.163 90 F HN 0.212 nan 8.300 nan 0.000 0.547 91 Q N 3.727 123.658 119.800 0.217 0.000 2.456 91 Q HA 0.301 4.641 4.340 0.000 0.000 0.234 91 Q C -0.517 175.569 176.000 0.144 0.000 1.061 91 Q CA -0.347 55.541 55.803 0.142 0.000 0.896 91 Q CB 0.851 29.651 28.738 0.103 0.000 1.233 91 Q HN 0.714 nan 8.270 nan 0.000 0.506 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.087 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440