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 3huy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 2.480 122.390 119.914 -0.006 0.000 2.439 2 V HA 0.620 4.740 4.120 0.000 0.000 0.282 2 V C -0.327 175.740 176.094 -0.044 0.000 1.039 2 V CA -0.219 62.056 62.300 -0.040 0.000 0.913 2 V CB 1.253 33.044 31.823 -0.052 0.000 0.983 2 V HN 0.783 nan 8.190 nan 0.000 0.460 3 K N 5.450 125.810 120.400 -0.067 0.000 2.642 3 K HA 0.712 5.032 4.320 0.000 0.000 0.273 3 K C -0.778 175.770 176.600 -0.088 0.000 1.029 3 K CA -0.747 55.509 56.287 -0.052 0.000 1.071 3 K CB 1.114 33.597 32.500 -0.027 0.000 1.451 3 K HN 0.739 nan 8.250 nan 0.000 0.559 4 I N 1.452 121.989 120.570 -0.054 0.000 2.740 4 I HA 0.173 4.343 4.170 0.000 0.000 0.281 4 I C -0.477 175.628 176.117 -0.020 0.000 1.427 4 I CA -0.391 60.875 61.300 -0.056 0.000 1.110 4 I CB 1.525 39.516 38.000 -0.015 0.000 1.416 4 I HN 0.618 nan 8.210 nan 0.000 0.429 5 R N 4.246 124.733 120.500 -0.022 0.000 3.034 5 R HA 0.601 4.941 4.340 0.000 0.000 0.264 5 R C -2.140 174.176 176.300 0.028 0.000 1.030 5 R CA -0.916 55.189 56.100 0.009 0.000 0.903 5 R CB 1.139 31.452 30.300 0.021 0.000 1.414 5 R HN 0.199 nan 8.270 nan 0.000 0.429 6 L N 1.387 122.647 121.223 0.061 0.000 2.257 6 L HA 0.535 4.875 4.340 0.000 0.000 0.290 6 L C -0.237 176.760 176.870 0.211 0.000 1.044 6 L CA -0.194 54.726 54.840 0.133 0.000 0.810 6 L CB 1.343 43.449 42.059 0.077 0.000 1.193 6 L HN 0.796 nan 8.230 nan 0.000 0.425 7 A N 4.826 127.757 122.820 0.186 0.000 2.582 7 A HA 0.381 4.701 4.320 0.000 0.000 0.336 7 A C 0.440 178.193 177.584 0.281 0.000 1.445 7 A CA -0.637 51.543 52.037 0.239 0.000 0.997 7 A CB -0.281 18.834 19.000 0.191 0.000 1.148 7 A HN 0.680 nan 8.150 nan 0.000 0.514 8 R N 2.812 123.531 120.500 0.365 0.000 2.446 8 R HA 0.301 4.641 4.340 0.000 0.000 0.325 8 R C -0.842 175.683 176.300 0.374 0.000 0.997 8 R CA 0.674 56.859 56.100 0.143 0.000 1.010 8 R CB -0.085 30.220 30.300 0.007 0.000 0.946 8 R HN 0.698 nan 8.270 nan 0.000 0.422 9 F N 2.003 121.892 119.950 -0.102 0.000 2.982 9 F HA 0.456 4.983 4.527 0.000 0.000 0.227 9 F C 1.827 177.566 175.800 -0.102 0.000 1.432 9 F CA -0.348 57.614 58.000 -0.063 0.000 0.946 9 F CB 0.229 39.217 39.000 -0.019 0.000 1.994 9 F HN 0.734 nan 8.300 nan 0.000 0.462 10 G N 0.681 109.576 108.800 0.158 0.000 2.588 10 G HA2 -0.160 3.800 3.960 0.000 0.000 0.273 10 G HA3 -0.160 3.800 3.960 0.000 0.000 0.273 10 G C -0.317 174.578 174.900 -0.009 0.000 1.211 10 G CA -0.035 45.086 45.100 0.035 0.000 0.958 10 G HN 0.817 nan 8.290 nan 0.000 0.543 11 S N -1.419 114.274 115.700 -0.011 0.000 2.714 11 S HA 0.513 4.983 4.470 0.000 0.000 0.280 11 S C -0.845 173.719 174.600 -0.061 0.000 1.200 11 S CA -0.117 58.060 58.200 -0.038 0.000 0.900 11 S CB 1.205 64.389 63.200 -0.027 0.000 1.235 11 S HN 0.844 nan 8.310 nan 0.000 0.512 12 K N 1.044 121.390 120.400 -0.091 0.000 2.379 12 K HA 0.208 4.528 4.320 0.000 0.000 0.284 12 K C -0.360 176.165 176.600 -0.126 0.000 1.044 12 K CA 0.178 56.343 56.287 -0.202 0.000 0.974 12 K CB -0.032 32.328 32.500 -0.233 0.000 0.962 12 K HN 0.693 nan 8.250 nan 0.000 0.474 13 H N 0.740 119.804 119.070 -0.009 0.000 3.141 13 H HA -0.231 4.325 4.556 0.000 0.000 0.260 13 H C -0.616 174.709 175.328 -0.006 0.000 1.132 13 H CA 1.333 57.376 56.048 -0.008 0.000 1.171 13 H CB -1.300 28.459 29.762 -0.005 0.000 1.274 13 H HN 0.659 nan 8.280 nan 0.000 0.329 14 N N 0.413 119.161 118.700 0.081 0.000 2.696 14 N HA 0.216 4.956 4.740 0.000 0.000 0.308 14 N C -2.851 172.708 175.510 0.083 0.000 1.915 14 N CA -1.246 51.859 53.050 0.091 0.000 0.906 14 N CB 0.870 39.409 38.487 0.087 0.000 1.284 14 N HN 0.014 nan 8.380 nan 0.000 0.488 15 P HA 0.064 nan 4.420 nan 0.000 0.268 15 P C -1.130 176.021 177.300 -0.247 0.000 1.204 15 P CA 0.569 63.553 63.100 -0.193 0.000 0.768 15 P CB 0.500 32.091 31.700 -0.182 0.000 0.842 16 H N 1.223 120.047 119.070 -0.410 0.000 3.221 16 H HA 0.276 4.832 4.556 0.000 0.000 0.324 16 H C -0.582 174.563 175.328 -0.305 0.000 1.212 16 H CA -0.233 55.667 56.048 -0.246 0.000 1.624 16 H CB -0.017 29.683 29.762 -0.105 0.000 1.899 16 H HN 0.322 nan 8.280 nan 0.000 0.538 17 Y N 1.044 121.348 120.300 0.007 0.000 2.286 17 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 17 Y C 0.854 176.743 175.900 -0.018 0.000 1.351 17 Y CA -0.598 57.513 58.100 0.018 0.000 1.640 17 Y CB 0.822 39.312 38.460 0.050 0.000 1.560 17 Y HN 0.309 nan 8.280 nan 0.000 0.574 18 R N 1.401 121.953 120.500 0.087 0.000 2.921 18 R HA 0.255 4.595 4.340 0.000 0.000 0.269 18 R C -1.652 174.624 176.300 -0.041 0.000 1.696 18 R CA -0.477 55.602 56.100 -0.035 0.000 1.161 18 R CB 0.221 30.297 30.300 -0.373 0.000 1.337 18 R HN 0.566 nan 8.270 nan 0.000 0.496 19 I N 3.687 124.284 120.570 0.045 0.000 3.492 19 I HA -0.137 4.033 4.170 0.000 0.000 0.310 19 I C 0.197 176.242 176.117 -0.121 0.000 1.254 19 I CA 1.119 62.412 61.300 -0.011 0.000 1.378 19 I CB -1.077 36.919 38.000 -0.007 0.000 1.457 19 I HN 0.167 nan 8.210 nan 0.000 0.524 20 V N 7.668 127.487 119.914 -0.158 0.000 2.760 20 V HA 0.480 4.600 4.120 0.000 0.000 0.309 20 V C -0.597 175.366 176.094 -0.218 0.000 1.077 20 V CA -0.874 61.249 62.300 -0.295 0.000 0.910 20 V CB 2.737 34.203 31.823 -0.595 0.000 1.008 20 V HN 0.438 nan 8.190 nan 0.000 0.424 21 V N 6.743 126.489 119.914 -0.279 0.000 2.432 21 V HA 0.801 4.921 4.120 0.000 0.000 0.271 21 V C -0.048 175.870 176.094 -0.294 0.000 1.046 21 V CA 1.372 63.465 62.300 -0.344 0.000 0.945 21 V CB 0.837 32.249 31.823 -0.686 0.000 0.992 21 V HN 1.231 nan 8.190 nan 0.000 0.471 22 T N 3.837 118.275 114.554 -0.193 0.000 2.645 22 T HA 0.284 4.634 4.350 0.000 0.000 0.300 22 T C -1.407 173.240 174.700 -0.089 0.000 1.210 22 T CA -0.486 61.554 62.100 -0.101 0.000 1.034 22 T CB 1.659 70.545 68.868 0.030 0.000 1.537 22 T HN 0.863 nan 8.240 nan 0.000 0.492 23 D N 0.724 121.100 120.400 -0.040 0.000 2.308 23 D HA 0.416 5.056 4.640 0.000 0.000 0.251 23 D C 1.189 177.485 176.300 -0.007 0.000 1.127 23 D CA 0.204 54.189 54.000 -0.025 0.000 0.876 23 D CB 1.645 42.439 40.800 -0.010 0.000 1.176 23 D HN 0.675 nan 8.370 nan 0.000 0.446 24 A N 5.122 127.938 122.820 -0.006 0.000 2.139 24 A HA -0.197 4.123 4.320 0.000 0.000 0.221 24 A C 2.038 179.630 177.584 0.013 0.000 1.159 24 A CA 1.205 53.245 52.037 0.005 0.000 0.662 24 A CB -0.134 18.870 19.000 0.006 0.000 0.796 24 A HN 0.675 nan 8.150 nan 0.000 0.463 25 R N -0.839 119.668 120.500 0.011 0.000 2.090 25 R HA 0.090 4.430 4.340 0.000 0.000 0.219 25 R C 0.918 177.229 176.300 0.019 0.000 1.100 25 R CA -0.025 56.084 56.100 0.014 0.000 0.991 25 R CB -0.148 30.159 30.300 0.011 0.000 0.893 25 R HN 0.417 nan 8.270 nan 0.000 0.443 26 R N 2.137 122.649 120.500 0.020 0.000 3.026 26 R HA -0.069 4.271 4.340 0.000 0.000 0.284 26 R C 0.309 176.630 176.300 0.035 0.000 1.013 26 R CA 0.679 56.795 56.100 0.026 0.000 1.188 26 R CB 0.105 30.425 30.300 0.032 0.000 1.151 26 R HN 0.076 nan 8.270 nan 0.000 0.514 27 K N 1.398 121.821 120.400 0.038 0.000 2.172 27 K HA 0.092 4.412 4.320 0.000 0.000 0.276 27 K C 0.625 177.269 176.600 0.073 0.000 1.013 27 K CA -0.350 55.964 56.287 0.045 0.000 0.913 27 K CB 1.502 34.021 32.500 0.031 0.000 1.055 27 K HN 0.584 nan 8.250 nan 0.000 0.461 28 R N 1.486 122.035 120.500 0.083 0.000 2.265 28 R HA -0.251 4.089 4.340 0.000 0.000 0.256 28 R C 0.037 176.441 176.300 0.173 0.000 1.120 28 R CA 2.786 58.958 56.100 0.120 0.000 0.956 28 R CB -0.096 30.274 30.300 0.118 0.000 0.925 28 R HN 0.768 nan 8.270 nan 0.000 0.448 29 D N -1.019 119.470 120.400 0.148 0.000 2.368 29 D HA 0.163 4.803 4.640 0.000 0.000 0.218 29 D C 0.738 177.112 176.300 0.123 0.000 1.112 29 D CA 0.589 54.704 54.000 0.191 0.000 0.834 29 D CB 0.496 41.344 40.800 0.079 0.000 0.953 29 D HN 0.447 nan 8.370 nan 0.000 0.505 30 G N 0.775 109.632 108.800 0.095 0.000 2.519 30 G HA2 -0.078 3.882 3.960 0.000 0.000 0.161 30 G HA3 -0.078 3.882 3.960 0.000 0.000 0.161 30 G C 0.182 175.084 174.900 0.003 0.000 1.671 30 G CA -0.298 44.825 45.100 0.038 0.000 1.028 30 G HN 0.157 nan 8.290 nan 0.000 0.486 31 K N 0.208 120.596 120.400 -0.019 0.000 2.240 31 K HA 0.432 4.752 4.320 0.000 0.000 0.271 31 K C -1.001 175.596 176.600 -0.006 0.000 1.018 31 K CA -0.637 55.594 56.287 -0.094 0.000 0.874 31 K CB 0.829 33.285 32.500 -0.073 0.000 1.098 31 K HN 0.562 nan 8.250 nan 0.000 0.458 32 Y N 2.691 123.008 120.300 0.027 0.000 2.534 32 Y HA 0.357 4.907 4.550 0.000 0.000 0.329 32 Y C 0.981 176.862 175.900 -0.031 0.000 1.154 32 Y CA -1.387 56.707 58.100 -0.010 0.000 1.192 32 Y CB 0.596 39.055 38.460 -0.001 0.000 1.275 32 Y HN 0.264 nan 8.280 nan 0.000 0.491 33 I N -0.581 120.096 120.570 0.178 0.000 2.480 33 I HA 0.134 4.304 4.170 0.000 0.000 0.251 33 I C 0.268 176.472 176.117 0.144 0.000 1.124 33 I CA 0.939 62.283 61.300 0.073 0.000 1.444 33 I CB -0.915 37.002 38.000 -0.139 0.000 1.098 33 I HN 0.861 nan 8.210 nan 0.000 0.428 34 E N 1.216 121.463 120.200 0.078 0.000 2.381 34 E HA 0.216 4.566 4.350 0.000 0.000 0.286 34 E C -1.035 175.430 176.600 -0.224 0.000 0.960 34 E CA -0.624 55.803 56.400 0.045 0.000 0.793 34 E CB 2.183 31.967 29.700 0.141 0.000 1.225 34 E HN 0.083 nan 8.360 nan 0.000 0.420 35 K N 5.671 125.940 120.400 -0.218 0.000 2.285 35 K HA 0.309 4.629 4.320 0.000 0.000 0.286 35 K C 0.098 176.629 176.600 -0.115 0.000 1.072 35 K CA -0.299 55.788 56.287 -0.333 0.000 0.913 35 K CB 0.232 32.611 32.500 -0.202 0.000 1.067 35 K HN 0.540 nan 8.250 nan 0.000 0.479 36 I N 1.329 121.830 120.570 -0.114 0.000 3.061 36 I HA 0.525 4.695 4.170 0.000 0.000 0.341 36 I C -0.141 175.938 176.117 -0.062 0.000 1.457 36 I CA -0.556 60.721 61.300 -0.039 0.000 0.921 36 I CB 0.816 38.831 38.000 0.024 0.000 1.845 36 I HN 0.739 nan 8.210 nan 0.000 0.535 37 G N 2.009 110.763 108.800 -0.076 0.000 2.334 37 G HA2 0.213 4.173 3.960 0.000 0.000 0.566 37 G HA3 0.213 4.173 3.960 0.000 0.000 0.566 37 G C -1.644 173.242 174.900 -0.022 0.000 1.413 37 G CA -0.514 44.501 45.100 -0.142 0.000 0.993 37 G HN 0.670 nan 8.290 nan 0.000 0.642 38 Y N -1.502 118.824 120.300 0.043 0.000 2.571 38 Y HA 0.856 5.406 4.550 0.000 0.000 0.341 38 Y C -1.190 174.845 175.900 0.225 0.000 1.076 38 Y CA -2.596 55.560 58.100 0.093 0.000 1.029 38 Y CB 1.658 40.156 38.460 0.063 0.000 1.308 38 Y HN 1.506 nan 8.280 nan 0.000 0.461 39 Y N 2.471 123.004 120.300 0.387 0.000 2.332 39 Y HA 0.470 5.020 4.550 0.000 0.000 0.325 39 Y C -1.810 174.310 175.900 0.366 0.000 1.054 39 Y CA -1.956 56.363 58.100 0.365 0.000 1.119 39 Y CB 1.620 40.228 38.460 0.247 0.000 1.168 39 Y HN 0.840 nan 8.280 nan 0.000 0.439 40 D N 9.265 129.772 120.400 0.177 0.000 2.456 40 D HA 0.292 4.932 4.640 0.000 0.000 0.219 40 D C -1.868 174.222 176.300 -0.350 0.000 1.126 40 D CA -2.594 51.259 54.000 -0.244 0.000 0.890 40 D CB 1.536 42.236 40.800 -0.166 0.000 1.025 40 D HN 0.440 nan 8.370 nan 0.000 0.511 41 P HA -0.141 nan 4.420 nan 0.000 0.231 41 P C 0.633 177.786 177.300 -0.244 0.000 1.154 41 P CA 0.636 63.476 63.100 -0.435 0.000 0.762 41 P CB 0.293 31.827 31.700 -0.276 0.000 0.790 42 R N -0.518 119.823 120.500 -0.265 0.000 2.397 42 R HA 0.132 4.472 4.340 0.000 0.000 0.241 42 R C 0.373 176.515 176.300 -0.263 0.000 0.914 42 R CA -0.330 55.637 56.100 -0.221 0.000 1.071 42 R CB 0.025 30.233 30.300 -0.154 0.000 1.116 42 R HN -0.060 nan 8.270 nan 0.000 0.524 43 K N 0.553 120.739 120.400 -0.357 0.000 3.003 43 K HA -0.153 4.167 4.320 0.000 0.000 0.257 43 K C 0.457 177.014 176.600 -0.072 0.000 0.958 43 K CA 1.370 57.398 56.287 -0.433 0.000 0.707 43 K CB -2.202 29.652 32.500 -1.077 0.000 1.279 43 K HN 0.372 nan 8.250 nan 0.000 0.479 44 T N -3.155 111.396 114.554 -0.005 0.000 3.439 44 T HA 0.073 4.423 4.350 0.000 0.000 0.251 44 T C 0.482 175.252 174.700 0.116 0.000 1.108 44 T CA 0.367 62.493 62.100 0.042 0.000 0.982 44 T CB 0.198 69.087 68.868 0.035 0.000 1.024 44 T HN 0.332 nan 8.240 nan 0.000 0.573 45 T N 1.351 116.028 114.554 0.205 0.000 3.193 45 T HA 0.377 4.727 4.350 0.000 0.000 0.332 45 T C -2.524 172.385 174.700 0.348 0.000 1.208 45 T CA -1.441 60.802 62.100 0.238 0.000 1.080 45 T CB 2.122 71.123 68.868 0.223 0.000 1.180 45 T HN -0.250 nan 8.240 nan 0.000 0.469 46 P HA 0.078 nan 4.420 nan 0.000 0.234 46 P C -0.190 177.166 177.300 0.093 0.000 1.162 46 P CA 0.802 64.018 63.100 0.192 0.000 0.759 46 P CB 0.121 31.890 31.700 0.115 0.000 0.813 47 D N -0.081 120.398 120.400 0.131 0.000 2.943 47 D HA 0.057 4.697 4.640 0.000 0.000 0.347 47 D C 0.683 177.107 176.300 0.207 0.000 1.305 47 D CA -0.338 53.706 54.000 0.073 0.000 0.870 47 D CB -0.386 40.515 40.800 0.169 0.000 1.081 47 D HN 0.434 nan 8.370 nan 0.000 0.492 48 W N 0.689 122.119 121.300 0.216 0.000 3.325 48 W HA 0.363 5.023 4.660 0.000 0.000 0.370 48 W C -0.331 176.382 176.519 0.322 0.000 1.169 48 W CA -0.537 56.968 57.345 0.266 0.000 1.874 48 W CB 0.240 29.805 29.460 0.175 0.000 1.076 48 W HN -0.031 nan 8.180 nan 0.000 0.684 49 L N 1.825 122.926 121.223 -0.203 0.000 3.035 49 L HA 0.321 4.661 4.340 0.000 0.000 0.338 49 L C -0.022 176.620 176.870 -0.380 0.000 1.292 49 L CA -0.514 54.182 54.840 -0.240 0.000 0.764 49 L CB -0.265 41.429 42.059 -0.608 0.000 1.187 49 L HN -0.228 nan 8.230 nan 0.000 0.574 50 K N 1.073 121.136 120.400 -0.562 0.000 2.448 50 K HA 0.463 4.783 4.320 0.000 0.000 0.278 50 K C -1.060 175.213 176.600 -0.544 0.000 1.009 50 K CA 0.264 56.158 56.287 -0.655 0.000 0.995 50 K CB 0.824 32.686 32.500 -1.062 0.000 0.917 50 K HN 0.144 nan 8.250 nan 0.000 0.481 51 V N 2.925 122.646 119.914 -0.321 0.000 2.932 51 V HA 0.072 4.192 4.120 0.000 0.000 0.307 51 V C -0.716 175.297 176.094 -0.134 0.000 1.147 51 V CA -0.980 61.199 62.300 -0.202 0.000 0.951 51 V CB 1.984 33.724 31.823 -0.138 0.000 1.031 51 V HN 0.774 nan 8.190 nan 0.000 0.426 52 D N 2.469 122.817 120.400 -0.087 0.000 2.943 52 D HA 0.152 4.792 4.640 0.000 0.000 0.249 52 D C 1.406 177.691 176.300 -0.025 0.000 1.231 52 D CA 0.181 54.150 54.000 -0.051 0.000 0.979 52 D CB 0.771 41.553 40.800 -0.031 0.000 1.053 52 D HN 0.471 nan 8.370 nan 0.000 0.504 53 V N 0.438 120.334 119.914 -0.029 0.000 2.481 53 V HA -0.342 3.778 4.120 0.000 0.000 0.263 53 V C 1.628 177.718 176.094 -0.007 0.000 1.108 53 V CA 1.799 64.091 62.300 -0.012 0.000 1.113 53 V CB -0.390 31.425 31.823 -0.015 0.000 0.684 53 V HN 0.267 nan 8.190 nan 0.000 0.467 54 E N 0.838 121.029 120.200 -0.015 0.000 1.998 54 E HA -0.168 4.182 4.350 0.000 0.000 0.196 54 E C 2.371 178.962 176.600 -0.015 0.000 1.003 54 E CA 1.607 57.996 56.400 -0.018 0.000 0.829 54 E CB -0.649 29.035 29.700 -0.027 0.000 0.777 54 E HN 0.537 nan 8.360 nan 0.000 0.460 55 R N 1.007 121.493 120.500 -0.023 0.000 2.094 55 R HA -0.074 4.266 4.340 0.000 0.000 0.239 55 R C 2.383 178.710 176.300 0.045 0.000 1.137 55 R CA 1.412 57.479 56.100 -0.055 0.000 0.943 55 R CB -1.581 28.718 30.300 -0.001 0.000 0.850 55 R HN 0.300 nan 8.270 nan 0.000 0.433 56 A N 2.216 125.101 122.820 0.109 0.000 1.894 56 A HA -0.299 4.021 4.320 0.000 0.000 0.220 56 A C 2.231 179.877 177.584 0.103 0.000 1.237 56 A CA 2.284 54.406 52.037 0.141 0.000 0.660 56 A CB -0.511 18.529 19.000 0.067 0.000 0.835 56 A HN 0.212 nan 8.150 nan 0.000 0.461 57 R N -1.804 118.711 120.500 0.026 0.000 2.154 57 R HA -0.243 4.097 4.340 0.000 0.000 0.236 57 R C 2.029 178.337 176.300 0.014 0.000 1.121 57 R CA 2.063 58.151 56.100 -0.019 0.000 0.915 57 R CB -1.648 28.633 30.300 -0.033 0.000 0.856 57 R HN 0.727 nan 8.270 nan 0.000 0.431 58 Y N 0.335 120.546 120.300 -0.149 0.000 1.967 58 Y HA -0.345 4.205 4.550 0.000 0.000 0.260 58 Y C 2.400 178.184 175.900 -0.194 0.000 1.181 58 Y CA 1.927 59.877 58.100 -0.250 0.000 1.097 58 Y CB -1.149 37.042 38.460 -0.449 0.000 0.934 58 Y HN 0.172 nan 8.280 nan 0.000 0.492 59 W N 0.102 121.684 121.300 0.469 0.000 2.308 59 W HA -0.276 4.384 4.660 0.000 0.000 0.301 59 W C 2.580 179.144 176.519 0.074 0.000 1.220 59 W CA 1.117 58.635 57.345 0.288 0.000 1.240 59 W CB -0.493 29.051 29.460 0.141 0.000 1.142 59 W HN 0.174 nan 8.180 nan 0.000 0.521 60 L N 0.274 121.629 121.223 0.220 0.000 2.217 60 L HA -0.147 4.193 4.340 0.000 0.000 0.211 60 L C 2.452 179.313 176.870 -0.014 0.000 1.107 60 L CA 1.406 56.280 54.840 0.056 0.000 0.783 60 L CB -0.651 41.371 42.059 -0.063 0.000 0.919 60 L HN -0.014 nan 8.230 nan 0.000 0.442 61 S N -0.905 114.756 115.700 -0.065 0.000 2.607 61 S HA -0.008 4.462 4.470 0.000 0.000 0.224 61 S C 0.898 175.410 174.600 -0.146 0.000 0.969 61 S CA 0.387 58.505 58.200 -0.137 0.000 0.927 61 S CB -0.120 62.952 63.200 -0.213 0.000 0.772 61 S HN 0.270 nan 8.310 nan 0.000 0.533 62 V N -2.804 117.066 119.914 -0.074 0.000 2.872 62 V HA 0.757 4.877 4.120 0.000 0.000 0.367 62 V C 0.431 176.569 176.094 0.074 0.000 1.343 62 V CA -0.404 61.880 62.300 -0.028 0.000 1.219 62 V CB -0.585 31.210 31.823 -0.046 0.000 1.308 62 V HN 0.713 nan 8.190 nan 0.000 0.610 63 G N 0.011 108.842 108.800 0.052 0.000 2.850 63 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 63 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 63 G C 0.139 175.098 174.900 0.097 0.000 1.164 63 G CA -0.169 44.967 45.100 0.060 0.000 0.826 63 G HN 2.171 nan 8.290 nan 0.000 0.586 64 A N 1.762 124.620 122.820 0.064 0.000 2.377 64 A HA 0.429 4.749 4.320 0.000 0.000 0.219 64 A C 0.628 178.231 177.584 0.032 0.000 2.798 64 A CA 0.825 52.899 52.037 0.062 0.000 1.596 64 A CB -0.333 18.742 19.000 0.125 0.000 0.371 64 A HN 1.654 nan 8.150 nan 0.000 0.580 65 Q N 1.486 121.303 119.800 0.028 0.000 3.985 65 Q HA -0.091 4.249 4.340 0.000 0.000 0.392 65 Q C -2.363 173.655 176.000 0.029 0.000 1.089 65 Q CA 0.813 56.633 55.803 0.029 0.000 1.233 65 Q CB -0.454 28.299 28.738 0.024 0.000 1.159 65 Q HN 0.593 nan 8.270 nan 0.000 0.517 66 P HA 0.157 nan 4.420 nan 0.000 0.290 66 P C -0.347 176.979 177.300 0.044 0.000 1.275 66 P CA -0.475 62.654 63.100 0.048 0.000 0.841 66 P CB 0.953 32.702 31.700 0.082 0.000 1.042 67 T N 1.842 116.413 114.554 0.029 0.000 2.785 67 T HA -0.056 4.294 4.350 0.000 0.000 0.341 67 T C 1.331 176.044 174.700 0.022 0.000 1.093 67 T CA 0.364 62.477 62.100 0.020 0.000 1.103 67 T CB -0.063 68.811 68.868 0.010 0.000 1.011 67 T HN 0.436 nan 8.240 nan 0.000 0.549 68 D N 1.051 121.459 120.400 0.012 0.000 2.077 68 D HA -0.091 4.549 4.640 0.000 0.000 0.193 68 D C 1.949 178.243 176.300 -0.011 0.000 0.989 68 D CA 1.411 55.414 54.000 0.005 0.000 0.831 68 D CB -0.521 40.278 40.800 -0.001 0.000 0.979 68 D HN 0.588 nan 8.370 nan 0.000 0.449 69 T N -0.358 114.184 114.554 -0.020 0.000 3.584 69 T HA 0.244 4.594 4.350 0.000 0.000 0.252 69 T C 0.879 175.551 174.700 -0.046 0.000 1.103 69 T CA 0.601 62.677 62.100 -0.040 0.000 0.977 69 T CB -0.293 68.549 68.868 -0.043 0.000 1.044 69 T HN 0.162 nan 8.240 nan 0.000 0.589 70 A N 1.366 124.173 122.820 -0.022 0.000 1.975 70 A HA 0.240 4.560 4.320 0.000 0.000 0.197 70 A C 2.184 179.776 177.584 0.014 0.000 1.537 70 A CA 0.112 52.144 52.037 -0.008 0.000 0.972 70 A CB -0.013 18.996 19.000 0.015 0.000 1.019 70 A HN 0.587 nan 8.150 nan 0.000 0.488 71 R N 0.221 120.749 120.500 0.048 0.000 2.148 71 R HA 0.029 4.369 4.340 0.000 0.000 0.223 71 R C 2.041 178.301 176.300 -0.068 0.000 1.088 71 R CA 1.040 57.209 56.100 0.115 0.000 0.985 71 R CB -0.481 29.939 30.300 0.199 0.000 0.880 71 R HN 0.409 nan 8.270 nan 0.000 0.451 72 R N 1.360 121.806 120.500 -0.090 0.000 2.115 72 R HA -0.155 4.185 4.340 0.000 0.000 0.239 72 R C 2.297 178.508 176.300 -0.149 0.000 1.133 72 R CA 2.233 58.252 56.100 -0.135 0.000 0.935 72 R CB -0.374 29.859 30.300 -0.112 0.000 0.853 72 R HN 0.305 nan 8.270 nan 0.000 0.433 73 L N 0.385 121.524 121.223 -0.141 0.000 1.976 73 L HA -0.217 4.123 4.340 0.000 0.000 0.209 73 L C 2.556 179.378 176.870 -0.081 0.000 1.071 73 L CA 1.143 55.888 54.840 -0.158 0.000 0.746 73 L CB -0.683 41.252 42.059 -0.206 0.000 0.890 73 L HN 0.228 nan 8.230 nan 0.000 0.432 74 L N -0.154 121.075 121.223 0.010 0.000 2.270 74 L HA -0.242 4.098 4.340 0.000 0.000 0.217 74 L C 2.729 179.679 176.870 0.134 0.000 1.107 74 L CA 1.555 56.471 54.840 0.126 0.000 0.772 74 L CB -0.712 41.527 42.059 0.299 0.000 0.902 74 L HN 0.235 nan 8.230 nan 0.000 0.439 75 R N -0.086 120.368 120.500 -0.075 0.000 2.051 75 R HA -0.165 4.175 4.340 0.000 0.000 0.225 75 R C 2.165 178.390 176.300 -0.125 0.000 1.155 75 R CA 1.373 57.318 56.100 -0.259 0.000 0.945 75 R CB -0.297 29.724 30.300 -0.465 0.000 0.840 75 R HN 0.406 nan 8.270 nan 0.000 0.432 76 Q N -0.361 119.366 119.800 -0.122 0.000 2.591 76 Q HA -0.062 4.278 4.340 0.000 0.000 0.219 76 Q C 0.352 176.298 176.000 -0.091 0.000 0.981 76 Q CA 0.990 56.739 55.803 -0.091 0.000 0.945 76 Q CB 0.230 28.921 28.738 -0.078 0.000 0.985 76 Q HN 0.473 nan 8.270 nan 0.000 0.542 77 A N -0.784 121.992 122.820 -0.073 0.000 2.551 77 A HA 0.450 4.770 4.320 0.000 0.000 0.252 77 A C 0.827 178.394 177.584 -0.029 0.000 1.199 77 A CA 0.316 52.306 52.037 -0.078 0.000 0.972 77 A CB 0.546 19.489 19.000 -0.095 0.000 1.153 77 A HN 0.449 nan 8.150 nan 0.000 0.559 78 G N -0.300 108.505 108.800 0.009 0.000 2.531 78 G HA2 -0.067 3.893 3.960 0.000 0.000 0.283 78 G HA3 -0.067 3.893 3.960 0.000 0.000 0.283 78 G C 0.133 175.099 174.900 0.109 0.000 1.068 78 G CA 0.139 45.272 45.100 0.055 0.000 1.273 78 G HN 1.003 nan 8.290 nan 0.000 0.532 79 V N -0.416 119.650 119.914 0.252 0.000 3.070 79 V HA 0.440 4.560 4.120 0.000 0.000 0.345 79 V C 1.186 177.367 176.094 0.145 0.000 1.403 79 V CA 0.380 62.783 62.300 0.173 0.000 1.155 79 V CB -0.612 31.282 31.823 0.118 0.000 1.140 79 V HN 0.464 nan 8.190 nan 0.000 0.505 80 F N -0.338 119.601 119.950 -0.017 0.000 2.212 80 F HA 0.387 4.914 4.527 0.000 0.000 0.262 80 F C 1.240 177.031 175.800 -0.015 0.000 0.906 80 F CA -0.848 57.143 58.000 -0.014 0.000 1.127 80 F CB -0.294 38.697 39.000 -0.014 0.000 1.178 80 F HN -0.046 nan 8.300 nan 0.000 0.779 81 R N 2.976 123.605 120.500 0.214 0.000 2.466 81 R HA -0.139 4.201 4.340 0.000 0.000 0.280 81 R C 0.676 177.014 176.300 0.064 0.000 0.926 81 R CA 0.892 57.050 56.100 0.098 0.000 1.127 81 R CB 0.338 30.672 30.300 0.057 0.000 0.871 81 R HN 0.437 nan 8.270 nan 0.000 0.421 82 Q N 2.889 122.716 119.800 0.044 0.000 2.164 82 Q HA 0.034 4.374 4.340 0.000 0.000 0.226 82 Q C -0.058 175.950 176.000 0.013 0.000 0.813 82 Q CA -0.100 55.717 55.803 0.023 0.000 0.978 82 Q CB 0.526 29.275 28.738 0.019 0.000 1.149 82 Q HN 0.830 nan 8.270 nan 0.000 0.489 83 E N -0.124 120.084 120.200 0.014 0.000 3.812 83 E HA -0.257 4.093 4.350 0.000 0.000 0.321 83 E C 0.158 176.761 176.600 0.005 0.000 0.674 83 E CA 1.673 58.078 56.400 0.008 0.000 1.113 83 E CB -1.231 28.471 29.700 0.004 0.000 1.602 83 E HN 0.691 nan 8.360 nan 0.000 0.440 84 A N 0.000 122.823 122.820 0.006 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486