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 2ask_1_A DATA FIRST_RESID 13 DATA SEQUENCE ARGcRLRSQL VPVRALGLGH RSDELVRFRF cSGScRRARS PHDLSLASLL DATA SEQUENCE GAGALRPPPG SRPVSQPCcR PTRYEAVSFM DVNSTWRTVD RLSATAcGcL DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.581 177.584 -0.006 0.000 1.274 13 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 13 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 14 R N 0.878 121.378 120.500 -0.000 0.000 2.240 14 R HA 0.126 4.467 4.340 0.000 0.000 0.203 14 R C 1.258 177.560 176.300 0.004 0.000 1.011 14 R CA 0.627 56.730 56.100 0.006 0.000 1.007 14 R CB 0.085 30.390 30.300 0.008 0.000 0.911 14 R HN 0.461 nan 8.270 nan 0.000 0.468 15 G N 0.428 109.226 108.800 -0.003 0.000 2.527 15 G HA2 0.025 3.985 3.960 0.000 0.000 0.248 15 G HA3 0.025 3.985 3.960 0.000 0.000 0.248 15 G C -0.324 174.570 174.900 -0.011 0.000 1.231 15 G CA -0.620 44.476 45.100 -0.006 0.000 0.838 15 G HN 0.293 nan 8.290 nan 0.000 0.570 16 c N 2.881 121.475 118.600 -0.009 0.000 2.419 16 c HA 0.428 4.998 4.570 0.000 0.000 0.398 16 c C 0.907 174.975 174.090 -0.036 0.000 1.498 16 c CA -0.162 56.157 56.329 -0.015 0.000 1.494 16 c CB -2.106 40.398 42.510 -0.010 0.000 2.485 16 c HN 0.957 nan 8.230 nan 0.000 0.608 17 R N 4.091 124.557 120.500 -0.056 0.000 2.741 17 R HA 0.593 4.933 4.340 0.000 0.000 0.276 17 R C -1.702 174.515 176.300 -0.138 0.000 1.028 17 R CA -1.167 54.882 56.100 -0.085 0.000 0.865 17 R CB 0.384 30.638 30.300 -0.076 0.000 1.268 17 R HN 0.466 nan 8.270 nan 0.000 0.475 18 L N 1.763 122.890 121.223 -0.159 0.000 2.410 18 L HA 0.373 4.713 4.340 0.000 0.000 0.273 18 L C -0.545 176.143 176.870 -0.305 0.000 1.152 18 L CA 0.375 55.076 54.840 -0.232 0.000 0.855 18 L CB 0.384 42.329 42.059 -0.190 0.000 1.129 18 L HN 0.536 nan 8.230 nan 0.000 0.463 19 R N 3.045 123.223 120.500 -0.536 0.000 2.854 19 R HA 0.782 5.122 4.340 0.000 0.000 0.271 19 R C -0.868 175.057 176.300 -0.625 0.000 0.996 19 R CA -0.649 55.051 56.100 -0.667 0.000 0.961 19 R CB 1.657 31.220 30.300 -1.228 0.000 1.182 19 R HN 0.758 nan 8.270 nan 0.000 0.479 20 S N -0.132 115.380 115.700 -0.314 0.000 2.550 20 S HA 0.524 4.994 4.470 0.000 0.000 0.270 20 S C -1.225 173.424 174.600 0.082 0.000 1.145 20 S CA -0.832 57.316 58.200 -0.086 0.000 0.852 20 S CB 2.810 65.966 63.200 -0.073 0.000 1.119 20 S HN 0.577 nan 8.310 nan 0.000 0.465 21 Q N 1.475 121.394 119.800 0.198 0.000 2.386 21 Q HA 0.484 4.824 4.340 0.000 0.000 0.274 21 Q C -1.930 174.177 176.000 0.178 0.000 1.011 21 Q CA -0.747 55.168 55.803 0.186 0.000 0.867 21 Q CB 1.590 30.469 28.738 0.234 0.000 1.409 21 Q HN 0.853 nan 8.270 nan 0.000 0.395 22 L N 3.634 124.927 121.223 0.117 0.000 2.360 22 L HA 0.517 4.857 4.340 0.000 0.000 0.276 22 L C -0.203 176.717 176.870 0.083 0.000 1.121 22 L CA -0.371 54.527 54.840 0.098 0.000 0.845 22 L CB 0.822 42.921 42.059 0.066 0.000 1.143 22 L HN 0.528 nan 8.230 nan 0.000 0.452 23 V N 1.966 121.923 119.914 0.073 0.000 3.049 23 V HA 0.675 4.795 4.120 0.000 0.000 0.309 23 V C -2.716 173.369 176.094 -0.014 0.000 1.148 23 V CA -2.168 60.144 62.300 0.021 0.000 0.990 23 V CB 1.995 33.815 31.823 -0.005 0.000 1.039 23 V HN 0.505 nan 8.190 nan 0.000 0.430 24 P HA 0.166 nan 4.420 nan 0.000 0.279 24 P C 0.934 178.158 177.300 -0.128 0.000 1.239 24 P CA 0.159 63.215 63.100 -0.073 0.000 0.789 24 P CB 2.026 33.688 31.700 -0.065 0.000 0.933 25 V N 5.094 124.893 119.914 -0.192 0.000 2.380 25 V HA -0.303 3.817 4.120 0.000 0.000 0.251 25 V C 2.503 178.442 176.094 -0.259 0.000 1.063 25 V CA 2.483 64.581 62.300 -0.337 0.000 1.055 25 V CB -0.995 30.411 31.823 -0.694 0.000 0.657 25 V HN 0.677 nan 8.190 nan 0.000 0.455 26 R N 0.917 121.311 120.500 -0.177 0.000 2.241 26 R HA 0.042 4.382 4.340 0.000 0.000 0.224 26 R C 1.923 178.163 176.300 -0.100 0.000 1.101 26 R CA 1.575 57.609 56.100 -0.110 0.000 0.995 26 R CB -0.804 29.451 30.300 -0.074 0.000 0.870 26 R HN 0.527 nan 8.270 nan 0.000 0.463 27 A N 1.089 123.838 122.820 -0.119 0.000 2.251 27 A HA 0.228 4.548 4.320 0.000 0.000 0.209 27 A C 1.798 179.285 177.584 -0.161 0.000 1.187 27 A CA -0.037 51.926 52.037 -0.122 0.000 0.823 27 A CB -0.013 18.916 19.000 -0.119 0.000 0.846 27 A HN 0.282 nan 8.150 nan 0.000 0.486 28 L N -0.856 120.265 121.223 -0.171 0.000 2.599 28 L HA 0.150 4.490 4.340 0.000 0.000 0.230 28 L C 1.548 178.346 176.870 -0.120 0.000 1.141 28 L CA 0.564 55.286 54.840 -0.196 0.000 0.877 28 L CB -0.257 41.696 42.059 -0.178 0.000 1.009 28 L HN 0.534 nan 8.230 nan 0.000 0.447 29 G N 0.645 109.396 108.800 -0.081 0.000 2.246 29 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 29 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 29 G C 0.493 175.395 174.900 0.003 0.000 1.055 29 G CA 0.210 45.284 45.100 -0.042 0.000 0.851 29 G HN 0.384 nan 8.290 nan 0.000 0.500 30 L N -0.723 120.521 121.223 0.036 0.000 2.693 30 L HA 0.430 4.770 4.340 0.000 0.000 0.235 30 L C 2.101 179.071 176.870 0.166 0.000 1.127 30 L CA 0.479 55.395 54.840 0.127 0.000 0.914 30 L CB 0.231 42.405 42.059 0.192 0.000 1.193 30 L HN 0.983 nan 8.230 nan 0.000 0.502 31 G N -0.223 108.618 108.800 0.068 0.000 2.143 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 31 G C -0.052 174.788 174.900 -0.099 0.000 0.981 31 G CA -0.031 45.062 45.100 -0.013 0.000 0.665 31 G HN 0.463 nan 8.290 nan 0.000 0.528 32 H N -1.001 118.065 119.070 -0.007 0.000 2.533 32 H HA 0.660 5.216 4.556 0.000 0.000 0.343 32 H C 1.380 176.670 175.328 -0.063 0.000 1.160 32 H CA -0.221 55.820 56.048 -0.012 0.000 1.218 32 H CB 0.957 30.713 29.762 -0.010 0.000 1.566 32 H HN 0.273 nan 8.280 nan 0.000 0.522 33 R N 0.683 121.218 120.500 0.059 0.000 2.397 33 R HA 0.222 4.562 4.340 0.000 0.000 0.241 33 R C 0.137 176.429 176.300 -0.013 0.000 0.914 33 R CA -0.213 55.888 56.100 0.002 0.000 1.071 33 R CB 0.485 30.781 30.300 -0.007 0.000 1.116 33 R HN 0.315 nan 8.270 nan 0.000 0.524 34 S N 1.002 116.694 115.700 -0.014 0.000 2.558 34 S HA -0.053 4.417 4.470 0.000 0.000 0.293 34 S C 0.005 174.557 174.600 -0.081 0.000 1.292 34 S CA -0.100 58.071 58.200 -0.048 0.000 1.063 34 S CB 0.708 63.859 63.200 -0.081 0.000 0.831 34 S HN 0.377 nan 8.310 nan 0.000 0.499 35 D N 2.032 122.402 120.400 -0.051 0.000 2.339 35 D HA 0.104 4.744 4.640 0.000 0.000 0.217 35 D C 0.475 176.748 176.300 -0.044 0.000 1.050 35 D CA 0.105 54.077 54.000 -0.047 0.000 0.856 35 D CB 0.122 40.906 40.800 -0.027 0.000 0.922 35 D HN 0.716 nan 8.370 nan 0.000 0.518 36 E N 1.184 121.354 120.200 -0.050 0.000 2.465 36 E HA -0.006 4.344 4.350 0.000 0.000 0.260 36 E C -0.424 176.160 176.600 -0.028 0.000 0.980 36 E CA -0.010 56.375 56.400 -0.025 0.000 0.927 36 E CB 0.488 30.186 29.700 -0.004 0.000 0.934 36 E HN 0.205 nan 8.360 nan 0.000 0.459 37 L N 5.284 126.510 121.223 0.004 0.000 2.305 37 L HA 0.320 4.660 4.340 0.000 0.000 0.281 37 L C -0.057 176.841 176.870 0.047 0.000 1.085 37 L CA -0.746 54.104 54.840 0.017 0.000 0.813 37 L CB 1.064 43.138 42.059 0.026 0.000 1.157 37 L HN 0.383 nan 8.230 nan 0.000 0.436 38 V N 0.935 120.885 119.914 0.060 0.000 2.914 38 V HA 0.553 4.673 4.120 0.000 0.000 0.314 38 V C -0.332 175.841 176.094 0.131 0.000 1.084 38 V CA -1.163 61.199 62.300 0.103 0.000 0.963 38 V CB 1.884 33.782 31.823 0.125 0.000 1.025 38 V HN 0.798 nan 8.190 nan 0.000 0.432 39 R N 2.434 123.014 120.500 0.133 0.000 2.242 39 R HA 0.420 4.760 4.340 0.000 0.000 0.334 39 R C -1.336 175.081 176.300 0.194 0.000 1.071 39 R CA -0.428 55.756 56.100 0.140 0.000 0.922 39 R CB 0.360 30.711 30.300 0.084 0.000 1.023 39 R HN 0.787 nan 8.270 nan 0.000 0.458 40 F N 4.662 124.672 119.950 0.100 0.000 2.410 40 F HA 0.408 4.935 4.527 0.000 0.000 0.349 40 F C -0.335 175.584 175.800 0.198 0.000 1.117 40 F CA -0.490 57.595 58.000 0.141 0.000 1.104 40 F CB 0.753 39.836 39.000 0.138 0.000 1.122 40 F HN 0.406 nan 8.300 nan 0.000 0.483 41 R N 6.582 126.801 120.500 -0.469 0.000 2.664 41 R HA 0.655 4.996 4.340 0.000 0.000 0.286 41 R C -1.386 174.672 176.300 -0.404 0.000 0.967 41 R CA -0.745 55.154 56.100 -0.336 0.000 0.933 41 R CB 1.969 32.116 30.300 -0.256 0.000 1.146 41 R HN 0.716 nan 8.270 nan 0.000 0.468 42 F N -1.821 117.962 119.950 -0.279 0.000 2.745 42 F HA 0.633 5.160 4.527 0.000 0.000 0.316 42 F C -1.332 174.415 175.800 -0.088 0.000 1.155 42 F CA -1.271 56.627 58.000 -0.170 0.000 0.937 42 F CB 0.970 39.971 39.000 0.000 0.000 1.361 42 F HN 0.292 nan 8.300 nan 0.000 0.472 43 c N 1.840 120.503 118.600 0.105 0.000 2.417 43 c HA 0.904 5.474 4.570 0.000 0.000 0.324 43 c C -0.446 173.733 174.090 0.149 0.000 1.240 43 c CA -0.308 56.026 56.329 0.010 0.000 1.632 43 c CB 0.594 43.099 42.510 -0.008 0.000 2.241 43 c HN 0.975 nan 8.230 nan 0.000 0.499 44 S N 1.645 117.385 115.700 0.066 0.000 2.547 44 S HA 0.939 5.410 4.470 0.000 0.000 0.270 44 S C -0.767 173.862 174.600 0.048 0.000 1.150 44 S CA 0.174 58.443 58.200 0.115 0.000 0.850 44 S CB 1.495 64.833 63.200 0.229 0.000 1.118 44 S HN 2.381 nan 8.310 nan 0.000 0.461 45 G N 0.555 109.385 108.800 0.049 0.000 2.339 45 G HA2 0.367 4.327 3.960 0.000 0.000 0.381 45 G HA3 0.367 4.327 3.960 0.000 0.000 0.381 45 G C -0.614 174.299 174.900 0.022 0.000 1.400 45 G CA -0.292 44.825 45.100 0.027 0.000 1.002 45 G HN 1.520 nan 8.290 nan 0.000 0.633 46 S N -1.746 113.963 115.700 0.016 0.000 2.576 46 S HA 0.438 4.908 4.470 0.000 0.000 0.276 46 S C 0.780 175.386 174.600 0.009 0.000 1.339 46 S CA 0.361 58.569 58.200 0.013 0.000 1.039 46 S CB 0.402 63.608 63.200 0.010 0.000 0.902 46 S HN 1.256 nan 8.310 nan 0.000 0.516 47 c N 4.994 123.600 118.600 0.011 0.000 2.969 47 c HA 0.392 4.962 4.570 0.000 0.000 0.260 47 c C 1.864 175.960 174.090 0.009 0.000 1.618 47 c CA -0.707 55.628 56.329 0.009 0.000 1.774 47 c CB -1.312 41.206 42.510 0.014 0.000 3.063 47 c HN 0.934 nan 8.230 nan 0.000 0.506 48 R N 1.830 122.334 120.500 0.008 0.000 2.159 48 R HA -0.160 4.180 4.340 0.000 0.000 0.237 48 R C 2.310 178.614 176.300 0.005 0.000 1.131 48 R CA 1.310 57.414 56.100 0.006 0.000 0.982 48 R CB -0.195 30.108 30.300 0.004 0.000 0.868 48 R HN 0.677 nan 8.270 nan 0.000 0.453 49 R N 0.336 120.838 120.500 0.004 0.000 2.189 49 R HA 0.017 4.357 4.340 0.000 0.000 0.223 49 R C 1.337 177.639 176.300 0.005 0.000 1.092 49 R CA 1.494 57.596 56.100 0.003 0.000 0.989 49 R CB 0.021 30.321 30.300 -0.000 0.000 0.876 49 R HN 0.060 nan 8.270 nan 0.000 0.457 50 A N 2.283 125.107 122.820 0.007 0.000 2.500 50 A HA 0.141 4.461 4.320 0.000 0.000 0.267 50 A C 0.080 177.674 177.584 0.016 0.000 1.290 50 A CA -0.777 51.266 52.037 0.010 0.000 0.928 50 A CB -0.155 18.850 19.000 0.009 0.000 1.066 50 A HN 0.411 nan 8.150 nan 0.000 0.516 51 R N 0.769 121.278 120.500 0.016 0.000 2.490 51 R HA 0.433 4.773 4.340 0.000 0.000 0.280 51 R C 0.038 176.354 176.300 0.026 0.000 1.077 51 R CA 0.491 56.605 56.100 0.022 0.000 1.065 51 R CB 0.465 30.774 30.300 0.015 0.000 1.003 51 R HN 0.239 nan 8.270 nan 0.000 0.470 52 S N 2.244 117.970 115.700 0.042 0.000 2.686 52 S HA 0.284 4.754 4.470 0.000 0.000 0.270 52 S C -1.856 172.774 174.600 0.050 0.000 1.194 52 S CA -1.385 56.845 58.200 0.050 0.000 0.990 52 S CB 1.487 64.732 63.200 0.075 0.000 1.029 52 S HN 0.458 nan 8.310 nan 0.000 0.560 53 P HA -0.091 nan 4.420 nan 0.000 0.217 53 P C 1.290 178.620 177.300 0.050 0.000 1.150 53 P CA 1.516 64.640 63.100 0.041 0.000 0.832 53 P CB -0.184 31.541 31.700 0.043 0.000 0.787 54 H N 0.057 119.129 119.070 0.004 0.000 2.319 54 H HA -0.139 4.417 4.556 0.000 0.000 0.299 54 H C 1.534 176.864 175.328 0.005 0.000 1.092 54 H CA 2.074 58.124 56.048 0.004 0.000 1.302 54 H CB -0.635 29.129 29.762 0.005 0.000 1.373 54 H HN -0.028 nan 8.280 nan 0.000 0.497 55 D N 0.374 120.760 120.400 -0.023 0.000 2.104 55 D HA -0.158 4.482 4.640 0.000 0.000 0.194 55 D C 2.493 178.737 176.300 -0.093 0.000 0.994 55 D CA 1.350 55.310 54.000 -0.066 0.000 0.830 55 D CB -0.402 40.413 40.800 0.025 0.000 0.959 55 D HN 0.412 nan 8.370 nan 0.000 0.452 56 L N 0.541 121.732 121.223 -0.052 0.000 2.083 56 L HA -0.149 4.191 4.340 0.000 0.000 0.209 56 L C 2.534 179.365 176.870 -0.065 0.000 1.083 56 L CA 0.884 55.698 54.840 -0.044 0.000 0.752 56 L CB -0.289 41.758 42.059 -0.020 0.000 0.899 56 L HN -0.062 nan 8.230 nan 0.000 0.433 57 S N -0.261 115.384 115.700 -0.092 0.000 2.387 57 S HA -0.113 4.357 4.470 0.000 0.000 0.226 57 S C 1.789 176.313 174.600 -0.127 0.000 1.026 57 S CA 0.833 58.977 58.200 -0.093 0.000 0.972 57 S CB -0.167 62.983 63.200 -0.083 0.000 0.814 57 S HN 0.230 nan 8.310 nan 0.000 0.477 58 L N 2.060 123.153 121.223 -0.215 0.000 2.056 58 L HA 0.060 4.400 4.340 0.000 0.000 0.207 58 L C 2.301 179.110 176.870 -0.103 0.000 1.078 58 L CA 1.861 56.582 54.840 -0.198 0.000 0.749 58 L CB -1.110 40.766 42.059 -0.305 0.000 0.901 58 L HN 0.234 nan 8.230 nan 0.000 0.433 59 A N -1.617 121.152 122.820 -0.085 0.000 1.902 59 A HA -0.227 4.093 4.320 0.000 0.000 0.217 59 A C 2.538 180.099 177.584 -0.038 0.000 1.181 59 A CA 1.958 53.966 52.037 -0.048 0.000 0.623 59 A CB -1.120 17.858 19.000 -0.036 0.000 0.818 59 A HN 0.531 nan 8.150 nan 0.000 0.443 60 S N -0.584 115.091 115.700 -0.042 0.000 2.368 60 S HA -0.074 4.396 4.470 0.000 0.000 0.224 60 S C 1.944 176.527 174.600 -0.028 0.000 1.029 60 S CA 1.330 59.512 58.200 -0.030 0.000 0.988 60 S CB -0.490 62.693 63.200 -0.029 0.000 0.838 60 S HN 0.480 nan 8.310 nan 0.000 0.462 61 L N 0.898 122.099 121.223 -0.036 0.000 2.046 61 L HA -0.086 4.254 4.340 0.000 0.000 0.208 61 L C 2.460 179.317 176.870 -0.022 0.000 1.077 61 L CA 1.162 55.984 54.840 -0.029 0.000 0.747 61 L CB -0.530 41.508 42.059 -0.035 0.000 0.896 61 L HN 0.336 nan 8.230 nan 0.000 0.432 62 L N -0.598 120.610 121.223 -0.025 0.000 2.056 62 L HA -0.121 4.219 4.340 0.000 0.000 0.207 62 L C 2.629 179.492 176.870 -0.013 0.000 1.078 62 L CA 1.349 56.179 54.840 -0.017 0.000 0.749 62 L CB -1.057 40.991 42.059 -0.017 0.000 0.901 62 L HN 0.320 nan 8.230 nan 0.000 0.433 63 G N -0.696 108.095 108.800 -0.014 0.000 2.443 63 G HA2 -0.152 3.809 3.960 0.000 0.000 0.219 63 G HA3 -0.152 3.809 3.960 0.000 0.000 0.219 63 G C 1.503 176.397 174.900 -0.009 0.000 1.131 63 G CA 0.717 45.810 45.100 -0.010 0.000 0.775 63 G HN 0.466 nan 8.290 nan 0.000 0.547 64 A N -0.518 122.296 122.820 -0.010 0.000 2.308 64 A HA 0.499 4.819 4.320 0.000 0.000 0.217 64 A C 1.936 179.516 177.584 -0.006 0.000 1.216 64 A CA 1.156 53.188 52.037 -0.008 0.000 0.864 64 A CB -0.257 18.738 19.000 -0.009 0.000 0.902 64 A HN 1.492 nan 8.150 nan 0.000 0.499 65 G N -1.452 107.344 108.800 -0.006 0.000 2.160 65 G HA2 -0.105 3.855 3.960 0.000 0.000 0.251 65 G HA3 -0.105 3.855 3.960 0.000 0.000 0.251 65 G C 0.988 175.885 174.900 -0.004 0.000 1.008 65 G CA 0.740 45.837 45.100 -0.005 0.000 0.724 65 G HN 1.377 nan 8.290 nan 0.000 0.514 66 A N -0.986 121.830 122.820 -0.006 0.000 2.067 66 A HA 0.571 4.891 4.320 0.000 0.000 0.217 66 A C 1.265 178.847 177.584 -0.004 0.000 1.156 66 A CA 0.793 52.827 52.037 -0.005 0.000 0.683 66 A CB 0.142 19.138 19.000 -0.007 0.000 0.808 66 A HN 0.667 nan 8.150 nan 0.000 0.455 67 L N 0.366 121.586 121.223 -0.005 0.000 2.289 67 L HA 0.352 4.692 4.340 0.000 0.000 0.285 67 L C 0.543 177.413 176.870 0.000 0.000 1.049 67 L CA -0.675 54.163 54.840 -0.002 0.000 0.804 67 L CB 1.379 43.436 42.059 -0.004 0.000 1.195 67 L HN 0.339 nan 8.230 nan 0.000 0.428 68 R N 4.607 125.109 120.500 0.003 0.000 2.340 68 R HA 0.306 4.646 4.340 0.000 0.000 0.300 68 R C -2.293 174.010 176.300 0.005 0.000 1.069 68 R CA -1.295 54.807 56.100 0.004 0.000 0.984 68 R CB 0.771 31.073 30.300 0.004 0.000 1.003 68 R HN 0.282 nan 8.270 nan 0.000 0.459 69 P HA 0.062 nan 4.420 nan 0.000 0.259 69 P C -2.234 175.070 177.300 0.007 0.000 1.211 69 P CA -0.640 62.464 63.100 0.006 0.000 0.810 69 P CB 0.246 31.949 31.700 0.005 0.000 0.815 70 P HA 0.198 nan 4.420 nan 0.000 0.274 70 P C -2.429 174.876 177.300 0.009 0.000 1.246 70 P CA -1.478 61.628 63.100 0.010 0.000 0.795 70 P CB -0.415 31.293 31.700 0.013 0.000 1.006 71 P HA 0.227 nan 4.420 nan 0.000 0.271 71 P C 0.498 177.803 177.300 0.009 0.000 1.226 71 P CA 0.760 63.865 63.100 0.008 0.000 0.765 71 P CB 0.134 31.839 31.700 0.007 0.000 0.835 72 G N 2.800 111.604 108.800 0.008 0.000 2.428 72 G HA2 -0.099 3.861 3.960 0.000 0.000 0.202 72 G HA3 -0.099 3.861 3.960 0.000 0.000 0.202 72 G C -0.406 174.500 174.900 0.010 0.000 1.247 72 G CA -0.221 44.885 45.100 0.009 0.000 1.020 72 G HN 0.815 nan 8.290 nan 0.000 0.529 73 S N -0.115 115.591 115.700 0.011 0.000 2.572 73 S HA 0.469 4.939 4.470 0.000 0.000 0.279 73 S C 0.686 175.294 174.600 0.014 0.000 1.341 73 S CA 0.607 58.814 58.200 0.012 0.000 1.043 73 S CB 1.344 64.553 63.200 0.014 0.000 0.887 73 S HN 1.015 nan 8.310 nan 0.000 0.516 74 R N 1.687 122.195 120.500 0.013 0.000 2.679 74 R HA 0.215 4.555 4.340 0.000 0.000 0.268 74 R C -2.465 173.845 176.300 0.017 0.000 1.044 74 R CA -1.088 55.020 56.100 0.013 0.000 1.105 74 R CB -0.440 29.867 30.300 0.010 0.000 0.989 74 R HN 0.447 nan 8.270 nan 0.000 0.447 75 P HA -0.006 nan 4.420 nan 0.000 0.271 75 P C -1.054 176.260 177.300 0.023 0.000 1.216 75 P CA -0.412 62.703 63.100 0.026 0.000 0.771 75 P CB 0.906 32.622 31.700 0.027 0.000 0.864 76 V N 0.548 120.481 119.914 0.032 0.000 2.498 76 V HA 0.372 4.492 4.120 0.000 0.000 0.279 76 V C 0.718 176.830 176.094 0.030 0.000 1.048 76 V CA -0.036 62.282 62.300 0.029 0.000 0.967 76 V CB 1.117 32.961 31.823 0.034 0.000 0.988 76 V HN 0.591 nan 8.190 nan 0.000 0.473 77 S N 3.212 118.921 115.700 0.015 0.000 2.552 77 S HA 0.449 4.919 4.470 0.000 0.000 0.246 77 S C 0.132 174.739 174.600 0.012 0.000 1.019 77 S CA -0.161 58.039 58.200 0.000 0.000 1.045 77 S CB -0.835 62.352 63.200 -0.022 0.000 0.784 77 S HN 1.252 nan 8.310 nan 0.000 0.453 78 Q N -1.802 118.016 119.800 0.030 0.000 2.776 78 Q HA 0.527 4.867 4.340 0.000 0.000 0.289 78 Q C -3.558 172.464 176.000 0.037 0.000 0.912 78 Q CA -1.962 53.859 55.803 0.031 0.000 0.789 78 Q CB -0.220 28.530 28.738 0.020 0.000 1.498 78 Q HN 0.024 nan 8.270 nan 0.000 0.408 79 P HA 0.135 nan 4.420 nan 0.000 0.270 79 P C -0.784 176.534 177.300 0.030 0.000 1.223 79 P CA -0.155 62.965 63.100 0.033 0.000 0.785 79 P CB 0.487 32.202 31.700 0.026 0.000 0.923 80 C N 1.186 120.505 119.300 0.032 0.000 2.365 80 C HA 0.279 4.739 4.460 0.000 0.000 0.351 80 C C 0.851 175.860 174.990 0.032 0.000 1.240 80 C CA -0.477 58.562 59.018 0.035 0.000 2.062 80 C CB 0.552 28.316 27.740 0.041 0.000 2.387 80 C HN 0.637 nan 8.230 nan 0.000 0.537 81 c N 6.104 124.724 118.600 0.033 0.000 2.619 81 c HA 0.428 4.999 4.570 0.000 0.000 0.389 81 c C 0.199 174.311 174.090 0.036 0.000 1.314 81 c CA 0.194 56.539 56.329 0.026 0.000 1.678 81 c CB -1.782 40.745 42.510 0.028 0.000 2.398 81 c HN 0.833 nan 8.230 nan 0.000 0.582 82 R N 5.115 125.627 120.500 0.020 0.000 2.808 82 R HA 0.525 4.865 4.340 0.000 0.000 0.272 82 R C -2.940 173.340 176.300 -0.032 0.000 0.995 82 R CA -2.163 53.953 56.100 0.027 0.000 0.917 82 R CB 1.197 31.528 30.300 0.051 0.000 1.217 82 R HN 0.355 nan 8.270 nan 0.000 0.471 83 P HA 0.092 nan 4.420 nan 0.000 0.271 83 P C 0.551 177.707 177.300 -0.239 0.000 1.216 83 P CA 0.145 63.071 63.100 -0.290 0.000 0.776 83 P CB 0.645 31.934 31.700 -0.684 0.000 0.881 84 T N -0.516 113.894 114.554 -0.240 0.000 2.990 84 T HA 0.285 4.635 4.350 0.000 0.000 0.250 84 T C 0.613 175.234 174.700 -0.132 0.000 1.041 84 T CA 0.012 62.037 62.100 -0.124 0.000 1.010 84 T CB 0.241 69.061 68.868 -0.079 0.000 1.003 84 T HN 0.178 nan 8.240 nan 0.000 0.499 85 R N -0.036 120.292 120.500 -0.286 0.000 2.643 85 R HA 0.593 4.934 4.340 0.000 0.000 0.269 85 R C -2.007 174.074 176.300 -0.366 0.000 1.037 85 R CA -0.745 55.248 56.100 -0.178 0.000 0.894 85 R CB 1.466 31.712 30.300 -0.091 0.000 1.238 85 R HN 0.270 nan 8.270 nan 0.000 0.459 86 Y N -0.172 120.118 120.300 -0.016 0.000 2.634 86 Y HA 0.473 5.023 4.550 0.000 0.000 0.340 86 Y C 0.395 176.287 175.900 -0.014 0.000 1.058 86 Y CA -0.900 57.188 58.100 -0.019 0.000 1.081 86 Y CB 2.060 40.519 38.460 -0.002 0.000 1.295 86 Y HN 0.557 nan 8.280 nan 0.000 0.487 87 E N 0.492 120.791 120.200 0.165 0.000 2.429 87 E HA 0.865 5.216 4.350 0.000 0.000 0.276 87 E C -1.539 175.119 176.600 0.098 0.000 0.953 87 E CA -1.522 54.934 56.400 0.092 0.000 0.787 87 E CB 2.102 31.828 29.700 0.043 0.000 1.307 87 E HN 0.667 nan 8.360 nan 0.000 0.458 88 A N 1.080 123.943 122.820 0.071 0.000 2.351 88 A HA 0.478 4.798 4.320 0.000 0.000 0.257 88 A C -0.316 177.328 177.584 0.100 0.000 1.087 88 A CA -0.578 51.505 52.037 0.077 0.000 0.798 88 A CB 0.750 19.777 19.000 0.046 0.000 1.033 88 A HN 0.340 nan 8.150 nan 0.000 0.488 89 V N 2.030 122.029 119.914 0.142 0.000 2.417 89 V HA 0.524 4.644 4.120 0.000 0.000 0.291 89 V C 0.088 176.312 176.094 0.217 0.000 1.024 89 V CA -0.187 62.231 62.300 0.196 0.000 0.861 89 V CB 1.485 33.462 31.823 0.256 0.000 0.985 89 V HN 0.934 nan 8.190 nan 0.000 0.436 90 S N 4.904 120.742 115.700 0.230 0.000 2.568 90 S HA 0.960 5.430 4.470 0.000 0.000 0.293 90 S C -0.847 174.014 174.600 0.435 0.000 1.089 90 S CA -0.571 57.759 58.200 0.216 0.000 0.945 90 S CB 1.897 65.156 63.200 0.098 0.000 1.077 90 S HN 0.731 nan 8.310 nan 0.000 0.485 91 F N -1.350 118.793 119.950 0.322 0.000 2.770 91 F HA 0.613 5.140 4.527 0.000 0.000 0.313 91 F C -1.547 174.202 175.800 -0.085 0.000 1.154 91 F CA -1.328 56.779 58.000 0.179 0.000 0.923 91 F CB 0.934 39.948 39.000 0.022 0.000 1.301 91 F HN 0.327 nan 8.300 nan 0.000 0.449 92 M N 2.782 122.227 119.600 -0.258 0.000 2.188 92 M HA 0.270 4.751 4.480 0.000 0.000 0.357 92 M C -0.795 175.464 176.300 -0.068 0.000 1.204 92 M CA -0.532 54.448 55.300 -0.534 0.000 1.095 92 M CB 1.392 33.527 32.600 -0.775 0.000 1.604 92 M HN 0.822 nan 8.290 nan 0.000 0.464 93 D N 1.668 122.020 120.400 -0.079 0.000 2.478 93 D HA 0.077 4.717 4.640 0.000 0.000 0.269 93 D C 0.876 177.205 176.300 0.049 0.000 1.232 93 D CA -0.694 53.387 54.000 0.136 0.000 1.059 93 D CB 0.433 41.362 40.800 0.215 0.000 1.104 93 D HN 0.298 nan 8.370 nan 0.000 0.566 94 V N 0.018 119.983 119.914 0.085 0.000 2.568 94 V HA -0.196 3.925 4.120 0.000 0.000 0.253 94 V C 0.928 177.020 176.094 -0.004 0.000 1.072 94 V CA 1.738 64.056 62.300 0.031 0.000 1.084 94 V CB -0.804 31.039 31.823 0.034 0.000 0.676 94 V HN 0.429 nan 8.190 nan 0.000 0.469 95 N N -0.207 118.488 118.700 -0.008 0.000 2.322 95 N HA 0.093 4.833 4.740 0.000 0.000 0.194 95 N C 0.777 176.250 175.510 -0.062 0.000 1.126 95 N CA 0.805 53.840 53.050 -0.026 0.000 0.845 95 N CB 0.706 39.186 38.487 -0.012 0.000 0.976 95 N HN 0.455 nan 8.380 nan 0.000 0.475 96 S N -0.567 115.069 115.700 -0.106 0.000 3.586 96 S HA -0.127 4.344 4.470 0.000 0.000 0.309 96 S C 0.021 174.471 174.600 -0.250 0.000 1.195 96 S CA 0.694 58.779 58.200 -0.191 0.000 0.895 96 S CB -1.504 61.619 63.200 -0.128 0.000 0.983 96 S HN 0.333 nan 8.310 nan 0.000 0.563 97 T N 0.935 115.367 114.554 -0.202 0.000 2.837 97 T HA 0.405 4.755 4.350 0.000 0.000 0.285 97 T C 0.054 174.604 174.700 -0.250 0.000 0.984 97 T CA -0.286 61.720 62.100 -0.156 0.000 1.049 97 T CB 0.499 69.337 68.868 -0.051 0.000 0.947 97 T HN 0.342 nan 8.240 nan 0.000 0.472 98 W N 3.534 124.776 121.300 -0.097 0.000 2.266 98 W HA 0.348 5.008 4.660 0.000 0.000 0.317 98 W C 0.859 177.227 176.519 -0.251 0.000 1.310 98 W CA -0.673 56.572 57.345 -0.166 0.000 1.207 98 W CB 0.567 29.961 29.460 -0.111 0.000 1.199 98 W HN 0.179 nan 8.180 nan 0.000 0.544 99 R N 2.359 122.742 120.500 -0.195 0.000 2.670 99 R HA 0.584 4.924 4.340 0.000 0.000 0.289 99 R C -0.859 175.241 176.300 -0.334 0.000 0.965 99 R CA -0.848 55.011 56.100 -0.403 0.000 0.899 99 R CB 1.930 31.679 30.300 -0.918 0.000 1.173 99 R HN 0.285 nan 8.270 nan 0.000 0.456 100 T N 0.986 115.446 114.554 -0.157 0.000 2.916 100 T HA 0.348 4.698 4.350 0.000 0.000 0.298 100 T C -0.704 173.997 174.700 0.002 0.000 1.031 100 T CA -0.546 61.522 62.100 -0.054 0.000 0.993 100 T CB 2.242 71.093 68.868 -0.028 0.000 1.045 100 T HN 0.165 nan 8.240 nan 0.000 0.454 101 V N 3.467 123.420 119.914 0.065 0.000 2.350 101 V HA 0.316 4.436 4.120 0.000 0.000 0.285 101 V C -0.312 175.826 176.094 0.073 0.000 1.014 101 V CA -0.966 61.385 62.300 0.085 0.000 0.831 101 V CB 1.405 33.313 31.823 0.141 0.000 1.000 101 V HN 0.821 nan 8.190 nan 0.000 0.433 102 D N 3.812 124.238 120.400 0.042 0.000 2.399 102 D HA 0.245 4.885 4.640 0.000 0.000 0.241 102 D C 0.947 177.261 176.300 0.025 0.000 1.133 102 D CA -0.015 54.004 54.000 0.032 0.000 0.890 102 D CB 0.394 41.201 40.800 0.012 0.000 1.201 102 D HN 0.456 nan 8.370 nan 0.000 0.432 103 R N 0.302 120.827 120.500 0.041 0.000 3.502 103 R HA -0.237 4.103 4.340 0.000 0.000 0.266 103 R C 0.792 177.102 176.300 0.016 0.000 1.077 103 R CA -0.068 56.054 56.100 0.036 0.000 0.718 103 R CB -1.491 28.744 30.300 -0.108 0.000 1.120 103 R HN 0.320 nan 8.270 nan 0.000 0.457 104 L N -0.788 120.506 121.223 0.118 0.000 2.307 104 L HA 0.174 4.514 4.340 0.000 0.000 0.211 104 L C 0.699 177.727 176.870 0.264 0.000 1.099 104 L CA 1.385 56.339 54.840 0.188 0.000 0.816 104 L CB 0.573 42.769 42.059 0.229 0.000 0.952 104 L HN 0.182 nan 8.230 nan 0.000 0.455 105 S N -0.260 115.546 115.700 0.176 0.000 2.482 105 S HA 0.765 5.235 4.470 0.000 0.000 0.303 105 S C -0.084 174.513 174.600 -0.005 0.000 1.091 105 S CA -0.550 57.617 58.200 -0.054 0.000 1.057 105 S CB 1.059 64.219 63.200 -0.067 0.000 1.031 105 S HN 0.388 nan 8.310 nan 0.000 0.485 106 A N 2.724 125.441 122.820 -0.172 0.000 2.386 106 A HA 0.501 4.821 4.320 0.000 0.000 0.248 106 A C 1.223 178.671 177.584 -0.227 0.000 1.082 106 A CA 0.287 52.147 52.037 -0.295 0.000 0.789 106 A CB 0.027 18.831 19.000 -0.328 0.000 1.025 106 A HN 1.100 nan 8.150 nan 0.000 0.490 107 T N -2.283 112.132 114.554 -0.233 0.000 3.016 107 T HA 0.597 4.947 4.350 0.000 0.000 0.271 107 T C 0.159 174.766 174.700 -0.155 0.000 0.968 107 T CA 0.646 62.654 62.100 -0.154 0.000 0.891 107 T CB -0.052 68.758 68.868 -0.096 0.000 1.149 107 T HN 1.958 nan 8.240 nan 0.000 0.524 108 A N -0.048 122.653 122.820 -0.198 0.000 2.605 108 A HA 0.688 5.008 4.320 0.000 0.000 0.294 108 A C -1.086 176.390 177.584 -0.179 0.000 1.062 108 A CA -0.885 51.057 52.037 -0.159 0.000 0.682 108 A CB 0.924 19.851 19.000 -0.122 0.000 1.278 108 A HN 0.436 nan 8.150 nan 0.000 0.410 109 c N -0.131 118.390 118.600 -0.131 0.000 2.779 109 c HA 1.047 5.617 4.570 0.000 0.000 0.314 109 c C 0.717 174.763 174.090 -0.073 0.000 1.231 109 c CA 0.011 56.274 56.329 -0.110 0.000 1.652 109 c CB 1.569 44.020 42.510 -0.098 0.000 2.198 109 c HN 1.589 nan 8.230 nan 0.000 0.483 110 G N -0.603 108.166 108.800 -0.053 0.000 2.684 110 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 110 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 110 G C -1.652 173.239 174.900 -0.015 0.000 1.425 110 G CA -0.280 44.801 45.100 -0.032 0.000 0.822 110 G HN 0.799 nan 8.290 nan 0.000 0.482 111 c N 2.109 120.705 118.600 -0.007 0.000 2.135 111 c HA 0.529 5.099 4.570 0.000 0.000 0.345 111 c C -0.025 174.070 174.090 0.009 0.000 1.067 111 c CA -0.884 55.447 56.329 0.003 0.000 1.517 111 c CB -1.823 40.689 42.510 0.004 0.000 1.923 111 c HN 0.406 nan 8.230 nan 0.000 0.466 112 L N 2.951 124.182 121.223 0.014 0.000 2.343 112 L HA 0.796 5.136 4.340 0.000 0.000 0.275 112 L C 0.874 177.758 176.870 0.023 0.000 1.056 112 L CA 0.887 55.737 54.840 0.018 0.000 0.804 112 L CB -0.039 42.033 42.059 0.022 0.000 1.203 112 L HN 0.943 nan 8.230 nan 0.000 0.440 113 G N 0.000 108.812 108.800 0.020 0.000 5.446 113 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 113 G CA 0.000 45.113 45.100 0.021 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925