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 2uxb_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 4.900 124.825 119.914 0.018 0.000 3.230 2 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 2 V C -0.344 175.729 176.094 -0.034 0.000 1.158 2 V CA 1.108 63.399 62.300 -0.014 0.000 1.279 2 V CB 0.786 32.615 31.823 0.010 0.000 0.983 2 V HN 0.972 nan 8.190 nan 0.000 0.506 3 K N 4.171 124.519 120.400 -0.088 0.000 2.430 3 K HA 0.633 4.953 4.320 -0.000 0.000 0.268 3 K C -1.288 175.237 176.600 -0.125 0.000 1.043 3 K CA -0.891 55.352 56.287 -0.072 0.000 0.899 3 K CB 2.146 34.621 32.500 -0.043 0.000 1.472 3 K HN 0.617 nan 8.250 nan 0.000 0.451 4 I N 3.150 123.677 120.570 -0.072 0.000 2.719 4 I HA 0.199 4.369 4.170 -0.000 0.000 0.275 4 I C -0.077 176.019 176.117 -0.034 0.000 1.228 4 I CA -0.459 60.796 61.300 -0.076 0.000 1.035 4 I CB 0.864 38.845 38.000 -0.031 0.000 1.286 4 I HN 0.509 nan 8.210 nan 0.000 0.531 5 R N 3.229 123.706 120.500 -0.039 0.000 3.112 5 R HA 0.848 5.188 4.340 -0.000 0.000 0.227 5 R C -1.266 175.037 176.300 0.004 0.000 1.519 5 R CA -0.892 55.202 56.100 -0.010 0.000 1.051 5 R CB 1.065 31.361 30.300 -0.006 0.000 1.652 5 R HN 0.046 nan 8.270 nan 0.000 0.517 6 L N -0.095 121.153 121.223 0.041 0.000 2.334 6 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 6 L C -0.605 176.321 176.870 0.093 0.000 1.018 6 L CA -0.577 54.332 54.840 0.114 0.000 0.811 6 L CB 1.820 43.995 42.059 0.194 0.000 1.271 6 L HN 0.908 nan 8.230 nan 0.000 0.443 7 A N 1.517 124.362 122.820 0.042 0.000 2.356 7 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 7 A C -0.682 176.663 177.584 -0.399 0.000 1.075 7 A CA -0.720 51.195 52.037 -0.203 0.000 0.746 7 A CB 1.025 19.830 19.000 -0.325 0.000 1.221 7 A HN 0.686 nan 8.150 nan 0.000 0.443 8 R N 2.133 122.322 120.500 -0.519 0.000 2.216 8 R HA 0.587 4.927 4.340 -0.000 0.000 0.332 8 R C -1.493 174.409 176.300 -0.663 0.000 1.056 8 R CA 0.258 55.910 56.100 -0.747 0.000 0.901 8 R CB -0.181 29.732 30.300 -0.646 0.000 1.039 8 R HN 0.453 nan 8.270 nan 0.000 0.456 9 F N 2.620 122.435 119.950 -0.225 0.000 2.809 9 F HA 0.732 5.259 4.527 -0.000 0.000 0.347 9 F C 1.656 177.401 175.800 -0.091 0.000 1.306 9 F CA -0.056 57.883 58.000 -0.101 0.000 1.084 9 F CB 0.034 39.013 39.000 -0.034 0.000 1.761 9 F HN 0.784 nan 8.300 nan 0.000 0.485 10 G N 0.378 109.294 108.800 0.193 0.000 2.527 10 G HA2 0.042 4.002 3.960 -0.000 0.000 0.268 10 G HA3 0.042 4.002 3.960 -0.000 0.000 0.268 10 G C -0.403 174.521 174.900 0.041 0.000 1.175 10 G CA 0.106 45.254 45.100 0.079 0.000 0.962 10 G HN 1.481 nan 8.290 nan 0.000 0.560 11 S N -1.463 114.258 115.700 0.035 0.000 2.790 11 S HA 0.643 5.113 4.470 -0.000 0.000 0.292 11 S C -0.348 174.232 174.600 -0.033 0.000 1.197 11 S CA 0.380 58.578 58.200 -0.003 0.000 0.851 11 S CB 1.660 64.860 63.200 -0.000 0.000 1.217 11 S HN 1.308 nan 8.310 nan 0.000 0.526 12 K N 0.967 121.321 120.400 -0.076 0.000 2.319 12 K HA 0.014 4.334 4.320 -0.000 0.000 0.277 12 K C -0.302 176.203 176.600 -0.159 0.000 1.111 12 K CA 0.573 56.737 56.287 -0.205 0.000 1.093 12 K CB -0.658 31.705 32.500 -0.230 0.000 0.910 12 K HN 0.754 nan 8.250 nan 0.000 0.452 13 H N 0.398 119.471 119.070 0.005 0.000 3.844 13 H HA -0.184 4.372 4.556 -0.000 0.000 0.156 13 H C -0.497 174.842 175.328 0.019 0.000 0.843 13 H CA 1.218 57.272 56.048 0.009 0.000 1.249 13 H CB -1.202 28.564 29.762 0.007 0.000 0.886 13 H HN 0.708 nan 8.280 nan 0.000 0.444 14 N N 2.167 120.939 118.700 0.120 0.000 2.914 14 N HA 0.173 4.913 4.740 -0.000 0.000 0.304 14 N C -2.761 172.837 175.510 0.147 0.000 1.727 14 N CA -1.563 51.569 53.050 0.138 0.000 0.986 14 N CB 0.711 39.282 38.487 0.140 0.000 1.297 14 N HN 0.091 nan 8.380 nan 0.000 0.490 15 P HA 0.091 nan 4.420 nan 0.000 0.271 15 P C -1.021 176.244 177.300 -0.059 0.000 1.233 15 P CA 0.201 63.272 63.100 -0.048 0.000 0.764 15 P CB 0.486 32.172 31.700 -0.025 0.000 0.825 16 H N 2.464 121.449 119.070 -0.141 0.000 2.800 16 H HA 0.368 4.924 4.556 -0.000 0.000 0.322 16 H C -0.239 175.058 175.328 -0.052 0.000 0.979 16 H CA -0.147 55.899 56.048 -0.002 0.000 1.277 16 H CB 0.321 30.116 29.762 0.054 0.000 1.484 16 H HN 0.304 nan 8.280 nan 0.000 0.512 17 Y N 1.488 121.853 120.300 0.109 0.000 2.334 17 Y HA 0.374 4.924 4.550 -0.000 0.000 0.325 17 Y C 0.711 176.764 175.900 0.255 0.000 1.308 17 Y CA -0.488 57.687 58.100 0.124 0.000 1.389 17 Y CB 0.919 39.415 38.460 0.060 0.000 1.328 17 Y HN 0.408 nan 8.280 nan 0.000 0.532 18 R N 1.824 122.540 120.500 0.358 0.000 2.500 18 R HA 0.438 4.778 4.340 -0.000 0.000 0.299 18 R C -1.534 174.857 176.300 0.151 0.000 1.038 18 R CA -0.688 55.596 56.100 0.307 0.000 0.903 18 R CB 0.551 31.095 30.300 0.407 0.000 1.177 18 R HN 0.666 nan 8.270 nan 0.000 0.455 19 I N 3.225 123.880 120.570 0.143 0.000 2.993 19 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 19 I C 0.060 176.140 176.117 -0.062 0.000 1.215 19 I CA 0.775 62.104 61.300 0.049 0.000 1.393 19 I CB 1.293 39.315 38.000 0.036 0.000 1.371 19 I HN 0.442 nan 8.210 nan 0.000 0.602 20 V N 5.030 124.885 119.914 -0.099 0.000 3.002 20 V HA 0.282 4.402 4.120 -0.000 0.000 0.259 20 V C -1.403 174.581 176.094 -0.184 0.000 1.748 20 V CA -0.820 61.367 62.300 -0.189 0.000 0.954 20 V CB 1.949 33.554 31.823 -0.363 0.000 1.323 20 V HN 0.346 nan 8.190 nan 0.000 0.458 21 V N 4.513 124.269 119.914 -0.263 0.000 2.509 21 V HA 0.878 4.998 4.120 -0.000 0.000 0.284 21 V C 0.237 176.174 176.094 -0.262 0.000 1.047 21 V CA 0.672 62.708 62.300 -0.440 0.000 0.952 21 V CB 1.431 32.634 31.823 -1.034 0.000 0.988 21 V HN 1.191 nan 8.190 nan 0.000 0.469 22 T N 2.531 116.960 114.554 -0.209 0.000 3.343 22 T HA 0.117 4.467 4.350 -0.000 0.000 0.383 22 T C -1.187 173.476 174.700 -0.062 0.000 1.615 22 T CA -0.728 61.323 62.100 -0.081 0.000 1.153 22 T CB 1.279 70.155 68.868 0.013 0.000 1.434 22 T HN 0.831 nan 8.240 nan 0.000 0.476 23 D N 2.798 123.178 120.400 -0.033 0.000 2.525 23 D HA 0.136 4.776 4.640 -0.000 0.000 0.235 23 D C 1.522 177.818 176.300 -0.008 0.000 1.137 23 D CA 0.745 54.736 54.000 -0.014 0.000 0.868 23 D CB 1.353 42.155 40.800 0.004 0.000 1.180 23 D HN 0.782 nan 8.370 nan 0.000 0.465 24 A N 4.804 127.619 122.820 -0.007 0.000 2.186 24 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 24 A C 1.983 179.568 177.584 0.003 0.000 1.159 24 A CA 1.189 53.224 52.037 -0.003 0.000 0.680 24 A CB -0.082 18.918 19.000 -0.000 0.000 0.787 24 A HN 0.579 nan 8.150 nan 0.000 0.467 25 R N -0.663 119.840 120.500 0.005 0.000 2.275 25 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 25 R C 0.778 177.084 176.300 0.009 0.000 0.989 25 R CA 0.056 56.160 56.100 0.007 0.000 1.016 25 R CB -0.027 30.278 30.300 0.009 0.000 0.918 25 R HN 0.260 nan 8.270 nan 0.000 0.473 26 R N 1.820 122.327 120.500 0.011 0.000 2.827 26 R HA 0.039 4.379 4.340 -0.000 0.000 0.269 26 R C 0.311 176.619 176.300 0.013 0.000 1.048 26 R CA 0.333 56.443 56.100 0.017 0.000 1.173 26 R CB 0.208 30.526 30.300 0.031 0.000 1.070 26 R HN 0.137 nan 8.270 nan 0.000 0.498 27 K N 1.089 121.497 120.400 0.014 0.000 2.143 27 K HA -0.010 4.310 4.320 -0.000 0.000 0.239 27 K C 1.498 178.100 176.600 0.002 0.000 1.048 27 K CA -0.189 56.102 56.287 0.006 0.000 0.867 27 K CB 0.388 32.891 32.500 0.006 0.000 1.088 27 K HN 0.414 nan 8.250 nan 0.000 0.510 28 R N 1.009 121.501 120.500 -0.013 0.000 2.070 28 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 28 R C -0.110 176.159 176.300 -0.052 0.000 1.137 28 R CA 2.192 58.275 56.100 -0.028 0.000 0.945 28 R CB -0.026 30.250 30.300 -0.040 0.000 0.845 28 R HN 0.595 nan 8.270 nan 0.000 0.430 29 D N 0.030 120.388 120.400 -0.070 0.000 3.133 29 D HA 0.242 4.882 4.640 -0.000 0.000 0.288 29 D C -0.116 176.208 176.300 0.041 0.000 1.346 29 D CA -0.080 53.863 54.000 -0.096 0.000 0.934 29 D CB 1.344 42.023 40.800 -0.201 0.000 1.042 29 D HN 0.421 nan 8.370 nan 0.000 0.506 30 G N 0.115 108.961 108.800 0.077 0.000 2.945 30 G HA2 0.133 4.093 3.960 -0.000 0.000 0.156 30 G HA3 0.133 4.093 3.960 -0.000 0.000 0.156 30 G C -0.288 174.659 174.900 0.078 0.000 1.375 30 G CA -0.793 44.352 45.100 0.074 0.000 1.039 30 G HN 0.159 nan 8.290 nan 0.000 0.586 31 K N 1.242 121.655 120.400 0.023 0.000 2.111 31 K HA 0.187 4.507 4.320 -0.000 0.000 0.249 31 K C -0.793 175.811 176.600 0.005 0.000 1.157 31 K CA -0.367 55.892 56.287 -0.048 0.000 1.048 31 K CB -0.487 31.990 32.500 -0.038 0.000 1.498 31 K HN 0.474 nan 8.250 nan 0.000 0.344 32 Y N 2.385 122.706 120.300 0.034 0.000 2.335 32 Y HA 0.180 4.730 4.550 -0.000 0.000 0.331 32 Y C 1.050 176.952 175.900 0.004 0.000 1.094 32 Y CA -1.073 57.033 58.100 0.010 0.000 1.253 32 Y CB 0.302 38.782 38.460 0.032 0.000 1.203 32 Y HN 0.356 nan 8.280 nan 0.000 0.508 33 I N -0.169 120.501 120.570 0.166 0.000 3.454 33 I HA 0.143 4.313 4.170 -0.000 0.000 0.297 33 I C -0.151 176.074 176.117 0.181 0.000 1.298 33 I CA 0.849 62.214 61.300 0.109 0.000 1.297 33 I CB -0.522 37.489 38.000 0.018 0.000 1.017 33 I HN 0.898 nan 8.210 nan 0.000 0.528 34 E N 1.761 122.152 120.200 0.319 0.000 4.429 34 E HA 0.036 4.386 4.350 -0.000 0.000 0.364 34 E C -1.155 175.569 176.600 0.207 0.000 1.099 34 E CA -0.430 56.148 56.400 0.297 0.000 0.845 34 E CB 0.629 30.511 29.700 0.303 0.000 1.141 34 E HN 0.366 nan 8.360 nan 0.000 0.583 35 K N 4.346 124.880 120.400 0.223 0.000 2.202 35 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 35 K C 0.676 177.319 176.600 0.072 0.000 1.010 35 K CA 0.145 56.434 56.287 0.003 0.000 0.940 35 K CB 0.462 33.007 32.500 0.074 0.000 0.983 35 K HN 0.494 nan 8.250 nan 0.000 0.475 36 I N -0.597 119.995 120.570 0.036 0.000 3.186 36 I HA 0.431 4.601 4.170 -0.000 0.000 0.317 36 I C -0.177 175.960 176.117 0.033 0.000 1.476 36 I CA -0.672 60.668 61.300 0.067 0.000 0.868 36 I CB 0.919 38.977 38.000 0.096 0.000 1.732 36 I HN 0.724 nan 8.210 nan 0.000 0.659 37 G N 1.548 110.382 108.800 0.056 0.000 2.352 37 G HA2 0.394 4.354 3.960 -0.000 0.000 0.302 37 G HA3 0.394 4.354 3.960 -0.000 0.000 0.302 37 G C -1.981 173.014 174.900 0.158 0.000 1.370 37 G CA -0.341 44.764 45.100 0.007 0.000 0.918 37 G HN 0.574 nan 8.290 nan 0.000 0.610 38 Y N -1.653 118.703 120.300 0.095 0.000 2.581 38 Y HA 0.830 5.380 4.550 -0.000 0.000 0.337 38 Y C -1.720 174.331 175.900 0.251 0.000 1.108 38 Y CA -2.133 56.073 58.100 0.177 0.000 1.033 38 Y CB 1.709 40.274 38.460 0.175 0.000 1.318 38 Y HN 1.216 nan 8.280 nan 0.000 0.459 39 Y N 2.615 123.129 120.300 0.357 0.000 2.354 39 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 39 Y C -1.714 174.372 175.900 0.311 0.000 1.011 39 Y CA -2.214 56.045 58.100 0.266 0.000 1.099 39 Y CB 1.823 40.372 38.460 0.148 0.000 1.179 39 Y HN 0.861 nan 8.280 nan 0.000 0.442 40 D N 8.799 129.519 120.400 0.534 0.000 2.485 40 D HA 0.393 5.033 4.640 -0.000 0.000 0.221 40 D C -2.193 174.126 176.300 0.032 0.000 1.112 40 D CA -2.562 51.487 54.000 0.082 0.000 0.911 40 D CB 1.794 42.714 40.800 0.200 0.000 1.019 40 D HN 0.306 nan 8.370 nan 0.000 0.516 41 P HA -0.131 nan 4.420 nan 0.000 0.215 41 P C 1.042 178.258 177.300 -0.140 0.000 1.157 41 P CA 1.121 63.983 63.100 -0.397 0.000 0.874 41 P CB 0.205 31.644 31.700 -0.436 0.000 0.790 42 R N -0.078 120.332 120.500 -0.150 0.000 2.328 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 42 R C 0.331 176.523 176.300 -0.180 0.000 1.056 42 R CA 0.421 56.443 56.100 -0.130 0.000 1.016 42 R CB -0.750 29.502 30.300 -0.079 0.000 0.872 42 R HN 0.294 nan 8.270 nan 0.000 0.471 43 K N 0.716 121.000 120.400 -0.193 0.000 4.075 43 K HA -0.172 4.148 4.320 -0.000 0.000 0.278 43 K C 0.602 177.107 176.600 -0.158 0.000 0.862 43 K CA 0.968 57.046 56.287 -0.348 0.000 0.762 43 K CB -1.540 30.262 32.500 -1.163 0.000 1.660 43 K HN 0.398 nan 8.250 nan 0.000 0.437 44 T N -2.907 111.651 114.554 0.008 0.000 3.100 44 T HA -0.007 4.343 4.350 -0.000 0.000 0.253 44 T C 0.783 175.541 174.700 0.097 0.000 1.118 44 T CA 0.668 62.795 62.100 0.044 0.000 1.058 44 T CB 0.053 68.973 68.868 0.086 0.000 0.953 44 T HN 0.561 nan 8.240 nan 0.000 0.515 45 T N -1.518 113.136 114.554 0.167 0.000 2.900 45 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 45 T C -2.688 172.202 174.700 0.317 0.000 1.142 45 T CA -1.653 60.571 62.100 0.208 0.000 1.007 45 T CB 2.182 71.180 68.868 0.218 0.000 1.156 45 T HN -0.256 nan 8.240 nan 0.000 0.490 46 P HA 0.057 nan 4.420 nan 0.000 0.234 46 P C -0.055 177.415 177.300 0.283 0.000 1.162 46 P CA 0.850 64.120 63.100 0.284 0.000 0.759 46 P CB 0.024 31.825 31.700 0.168 0.000 0.813 47 D N 0.207 120.781 120.400 0.290 0.000 2.749 47 D HA 0.051 4.691 4.640 -0.000 0.000 0.338 47 D C 0.580 177.062 176.300 0.303 0.000 1.236 47 D CA -0.766 53.352 54.000 0.198 0.000 0.845 47 D CB -0.268 40.651 40.800 0.200 0.000 1.080 47 D HN 0.134 nan 8.370 nan 0.000 0.497 48 W N 2.679 124.088 121.300 0.182 0.000 3.388 48 W HA 0.409 5.069 4.660 -0.000 0.000 0.324 48 W C -0.782 175.889 176.519 0.254 0.000 1.250 48 W CA -0.590 56.894 57.345 0.232 0.000 1.809 48 W CB -0.415 29.154 29.460 0.181 0.000 1.083 48 W HN 0.130 nan 8.180 nan 0.000 0.685 49 L N 1.174 122.258 121.223 -0.232 0.000 2.705 49 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 49 L C -1.451 175.116 176.870 -0.504 0.000 0.921 49 L CA -1.132 53.485 54.840 -0.372 0.000 0.948 49 L CB 1.629 43.284 42.059 -0.674 0.000 1.427 49 L HN -0.031 nan 8.230 nan 0.000 0.432 50 K N 3.260 123.254 120.400 -0.677 0.000 2.508 50 K HA 0.831 5.151 4.320 -0.000 0.000 0.260 50 K C -1.363 174.961 176.600 -0.459 0.000 0.949 50 K CA -0.533 55.364 56.287 -0.650 0.000 0.834 50 K CB 2.575 34.447 32.500 -1.046 0.000 1.365 50 K HN 0.482 nan 8.250 nan 0.000 0.437 51 V N -0.056 119.688 119.914 -0.283 0.000 3.273 51 V HA 0.048 4.168 4.120 -0.000 0.000 0.208 51 V C -0.905 175.127 176.094 -0.103 0.000 1.464 51 V CA 0.592 62.785 62.300 -0.178 0.000 1.270 51 V CB 0.442 32.169 31.823 -0.160 0.000 1.161 51 V HN 1.079 nan 8.190 nan 0.000 0.512 52 D N 1.326 121.668 120.400 -0.096 0.000 5.036 52 D HA -0.126 4.514 4.640 -0.000 0.000 0.231 52 D C -0.031 176.243 176.300 -0.042 0.000 1.396 52 D CA 0.766 54.734 54.000 -0.052 0.000 1.180 52 D CB -0.344 40.446 40.800 -0.017 0.000 0.614 52 D HN 0.491 nan 8.370 nan 0.000 0.300 53 V N 2.074 121.955 119.914 -0.055 0.000 5.547 53 V HA 0.310 4.430 4.120 -0.000 0.000 0.179 53 V C 2.156 178.236 176.094 -0.023 0.000 1.408 53 V CA 1.525 63.788 62.300 -0.062 0.000 1.009 53 V CB -0.660 31.110 31.823 -0.088 0.000 1.329 53 V HN 0.988 nan 8.190 nan 0.000 0.358 54 E N -1.306 118.878 120.200 -0.028 0.000 5.224 54 E HA -0.406 3.944 4.350 -0.000 0.000 0.171 54 E C 1.971 178.584 176.600 0.022 0.000 1.375 54 E CA 2.309 58.703 56.400 -0.010 0.000 2.098 54 E CB -0.625 29.064 29.700 -0.019 0.000 1.920 54 E HN 0.681 nan 8.360 nan 0.000 0.310 55 R N -0.106 120.417 120.500 0.039 0.000 2.040 55 R HA 0.143 4.483 4.340 -0.000 0.000 0.219 55 R C 2.423 178.846 176.300 0.204 0.000 1.216 55 R CA 1.281 57.439 56.100 0.097 0.000 0.952 55 R CB -1.276 29.094 30.300 0.116 0.000 0.833 55 R HN 0.370 nan 8.270 nan 0.000 0.456 56 A N 1.969 124.899 122.820 0.184 0.000 1.894 56 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 56 A C 2.226 179.884 177.584 0.123 0.000 1.237 56 A CA 2.364 54.510 52.037 0.183 0.000 0.660 56 A CB -0.762 18.249 19.000 0.017 0.000 0.835 56 A HN 0.378 nan 8.150 nan 0.000 0.461 57 R N -2.298 118.204 120.500 0.005 0.000 2.170 57 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 57 R C 2.106 178.402 176.300 -0.007 0.000 1.145 57 R CA 1.651 57.725 56.100 -0.043 0.000 0.984 57 R CB -0.586 29.671 30.300 -0.072 0.000 0.869 57 R HN 0.818 nan 8.270 nan 0.000 0.455 58 Y N 0.167 120.416 120.300 -0.085 0.000 2.070 58 Y HA -0.310 4.240 4.550 -0.000 0.000 0.279 58 Y C 1.912 177.711 175.900 -0.169 0.000 1.134 58 Y CA 1.595 59.579 58.100 -0.193 0.000 1.113 58 Y CB -0.624 37.615 38.460 -0.368 0.000 0.981 58 Y HN -0.009 nan 8.280 nan 0.000 0.487 59 W N 0.832 122.063 121.300 -0.115 0.000 2.302 59 W HA -0.314 4.346 4.660 -0.000 0.000 0.320 59 W C 2.406 178.794 176.519 -0.219 0.000 1.241 59 W CA 1.820 59.044 57.345 -0.201 0.000 1.264 59 W CB -0.866 28.620 29.460 0.043 0.000 1.154 59 W HN 0.145 nan 8.180 nan 0.000 0.483 60 L N 0.429 121.713 121.223 0.102 0.000 2.137 60 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 60 L C 2.446 179.294 176.870 -0.037 0.000 1.085 60 L CA 1.774 56.642 54.840 0.045 0.000 0.760 60 L CB -1.397 40.681 42.059 0.032 0.000 0.893 60 L HN 0.095 nan 8.230 nan 0.000 0.434 61 S N -0.848 114.762 115.700 -0.150 0.000 2.603 61 S HA 0.017 4.487 4.470 -0.000 0.000 0.229 61 S C 1.189 175.659 174.600 -0.218 0.000 0.972 61 S CA 0.590 58.681 58.200 -0.181 0.000 0.935 61 S CB -0.081 62.988 63.200 -0.217 0.000 0.769 61 S HN 0.357 nan 8.310 nan 0.000 0.536 62 V N -4.442 115.346 119.914 -0.211 0.000 3.392 62 V HA 0.748 4.868 4.120 -0.000 0.000 0.285 62 V C 1.044 177.135 176.094 -0.004 0.000 1.582 62 V CA -0.044 62.168 62.300 -0.146 0.000 1.034 62 V CB -0.283 31.368 31.823 -0.287 0.000 0.846 62 V HN 0.581 nan 8.190 nan 0.000 0.431 63 G N 0.146 108.968 108.800 0.037 0.000 1.927 63 G HA2 0.428 4.388 3.960 -0.000 0.000 0.076 63 G HA3 0.428 4.388 3.960 -0.000 0.000 0.076 63 G C 0.436 175.386 174.900 0.083 0.000 0.850 63 G CA 0.079 45.219 45.100 0.067 0.000 1.089 63 G HN 1.661 nan 8.290 nan 0.000 0.317 64 A N 0.699 123.584 122.820 0.107 0.000 1.747 64 A HA 0.156 4.476 4.320 -0.000 0.000 0.344 64 A C 0.282 177.902 177.584 0.060 0.000 0.717 64 A CA 1.584 53.662 52.037 0.068 0.000 1.562 64 A CB -0.568 18.491 19.000 0.097 0.000 0.611 64 A HN 0.705 nan 8.150 nan 0.000 0.187 65 Q N 3.565 123.387 119.800 0.036 0.000 2.340 65 Q HA 0.395 4.735 4.340 -0.000 0.000 0.259 65 Q C -2.355 173.667 176.000 0.035 0.000 0.964 65 Q CA -1.857 53.971 55.803 0.041 0.000 0.900 65 Q CB 1.618 30.372 28.738 0.026 0.000 1.228 65 Q HN 0.664 nan 8.270 nan 0.000 0.449 66 P HA 0.018 nan 4.420 nan 0.000 0.271 66 P C -0.332 176.987 177.300 0.031 0.000 1.220 66 P CA -0.133 63.001 63.100 0.056 0.000 0.768 66 P CB 0.613 32.385 31.700 0.119 0.000 0.848 67 T N 3.490 118.055 114.554 0.017 0.000 2.902 67 T HA -0.024 4.326 4.350 -0.000 0.000 0.301 67 T C 1.207 175.909 174.700 0.003 0.000 1.012 67 T CA 0.291 62.394 62.100 0.006 0.000 1.151 67 T CB -0.057 68.812 68.868 0.003 0.000 0.946 67 T HN 0.398 nan 8.240 nan 0.000 0.542 68 D N 2.567 122.963 120.400 -0.007 0.000 2.230 68 D HA -0.181 4.459 4.640 -0.000 0.000 0.189 68 D C 2.403 178.693 176.300 -0.017 0.000 1.006 68 D CA 2.323 56.312 54.000 -0.018 0.000 0.853 68 D CB -0.820 39.968 40.800 -0.021 0.000 0.959 68 D HN 0.782 nan 8.370 nan 0.000 0.449 69 T N -1.342 113.203 114.554 -0.015 0.000 2.822 69 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 69 T C 1.887 176.576 174.700 -0.019 0.000 1.064 69 T CA 1.721 63.811 62.100 -0.017 0.000 1.131 69 T CB -0.309 68.548 68.868 -0.019 0.000 0.858 69 T HN 0.201 nan 8.240 nan 0.000 0.483 70 A N 1.091 123.907 122.820 -0.007 0.000 1.984 70 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 70 A C 2.476 180.077 177.584 0.027 0.000 1.173 70 A CA 0.611 52.650 52.037 0.003 0.000 0.673 70 A CB -0.530 18.478 19.000 0.012 0.000 0.830 70 A HN 0.402 nan 8.150 nan 0.000 0.453 71 R N -0.098 120.426 120.500 0.041 0.000 2.091 71 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 71 R C 2.429 178.777 176.300 0.081 0.000 1.136 71 R CA 1.684 57.840 56.100 0.094 0.000 0.959 71 R CB -0.286 30.017 30.300 0.005 0.000 0.856 71 R HN 0.587 nan 8.270 nan 0.000 0.437 72 R N 0.639 121.139 120.500 0.000 0.000 2.097 72 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 72 R C 2.353 178.636 176.300 -0.028 0.000 1.135 72 R CA 1.961 58.046 56.100 -0.025 0.000 0.934 72 R CB -0.478 29.794 30.300 -0.047 0.000 0.846 72 R HN 0.218 nan 8.270 nan 0.000 0.431 73 L N 0.737 121.912 121.223 -0.081 0.000 1.989 73 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 73 L C 2.610 179.439 176.870 -0.069 0.000 1.071 73 L CA 1.386 56.133 54.840 -0.156 0.000 0.749 73 L CB -0.697 41.221 42.059 -0.234 0.000 0.890 73 L HN 0.313 nan 8.230 nan 0.000 0.431 74 L N -0.247 120.984 121.223 0.014 0.000 2.137 74 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 74 L C 2.814 179.745 176.870 0.102 0.000 1.085 74 L CA 1.541 56.398 54.840 0.029 0.000 0.760 74 L CB -0.670 41.433 42.059 0.074 0.000 0.893 74 L HN 0.375 nan 8.230 nan 0.000 0.434 75 R N 0.353 121.030 120.500 0.297 0.000 2.093 75 R HA -0.143 4.197 4.340 -0.000 0.000 0.224 75 R C 2.138 178.500 176.300 0.103 0.000 1.101 75 R CA 0.860 57.168 56.100 0.347 0.000 0.979 75 R CB -0.080 30.350 30.300 0.217 0.000 0.877 75 R HN 0.323 nan 8.270 nan 0.000 0.441 76 Q N -0.494 119.309 119.800 0.006 0.000 2.557 76 Q HA -0.006 4.333 4.340 -0.000 0.000 0.217 76 Q C 0.076 176.020 176.000 -0.093 0.000 0.978 76 Q CA 0.710 56.477 55.803 -0.059 0.000 0.950 76 Q CB 0.354 29.021 28.738 -0.119 0.000 0.991 76 Q HN 0.455 nan 8.270 nan 0.000 0.533 77 A N -1.269 121.507 122.820 -0.074 0.000 2.635 77 A HA 0.414 4.734 4.320 -0.000 0.000 0.279 77 A C 0.874 178.414 177.584 -0.073 0.000 1.122 77 A CA 0.264 52.240 52.037 -0.101 0.000 0.965 77 A CB 0.358 19.276 19.000 -0.136 0.000 1.221 77 A HN 0.323 nan 8.150 nan 0.000 0.566 78 G N -0.226 108.559 108.800 -0.025 0.000 2.323 78 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.292 78 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.292 78 G C 0.812 175.660 174.900 -0.087 0.000 1.040 78 G CA 0.449 45.545 45.100 -0.005 0.000 0.942 78 G HN 0.794 nan 8.290 nan 0.000 0.506 79 V N -1.260 118.521 119.914 -0.222 0.000 2.515 79 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 79 V C 2.340 178.112 176.094 -0.537 0.000 1.058 79 V CA 2.476 64.490 62.300 -0.477 0.000 1.064 79 V CB -0.561 30.757 31.823 -0.842 0.000 0.675 79 V HN 0.536 nan 8.190 nan 0.000 0.461 80 F N -0.496 119.442 119.950 -0.020 0.000 2.437 80 F HA 0.256 4.783 4.527 -0.000 0.000 0.288 80 F C 1.461 177.251 175.800 -0.017 0.000 1.085 80 F CA -0.415 57.575 58.000 -0.016 0.000 1.430 80 F CB -0.359 38.630 39.000 -0.018 0.000 1.120 80 F HN -0.130 nan 8.300 nan 0.000 0.556 81 R N 3.399 123.998 120.500 0.165 0.000 3.588 81 R HA -0.165 4.175 4.340 -0.000 0.000 0.321 81 R C 0.838 177.167 176.300 0.048 0.000 0.664 81 R CA 0.268 56.418 56.100 0.083 0.000 1.038 81 R CB -0.274 30.053 30.300 0.046 0.000 0.907 81 R HN 0.576 nan 8.270 nan 0.000 0.358 82 Q N 2.322 122.152 119.800 0.051 0.000 2.320 82 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 82 Q C -0.499 175.513 176.000 0.019 0.000 0.910 82 Q CA -0.215 55.606 55.803 0.031 0.000 0.946 82 Q CB 0.456 29.216 28.738 0.036 0.000 1.062 82 Q HN 0.504 nan 8.270 nan 0.000 0.503 83 E N 1.854 122.065 120.200 0.019 0.000 3.108 83 E HA 0.044 4.394 4.350 -0.000 0.000 0.268 83 E C -0.121 176.482 176.600 0.006 0.000 1.070 83 E CA 0.799 57.206 56.400 0.012 0.000 1.075 83 E CB -0.655 29.051 29.700 0.011 0.000 1.033 83 E HN 0.509 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