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 1vpf_1_D DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.114 176.094 0.033 0.000 1.182 14 V CA 0.000 62.317 62.300 0.029 0.000 1.235 14 V CB 0.000 31.843 31.823 0.033 0.000 1.184 15 V N 5.151 125.085 119.914 0.034 0.000 2.521 15 V HA 0.243 4.364 4.120 0.001 0.000 0.286 15 V C 0.725 176.851 176.094 0.053 0.000 1.034 15 V CA -0.493 61.827 62.300 0.033 0.000 1.045 15 V CB 0.816 32.653 31.823 0.024 0.000 0.974 15 V HN 0.715 nan 8.190 nan 0.000 0.480 16 K N 3.380 123.812 120.400 0.053 0.000 2.355 16 K HA 0.074 4.394 4.320 0.001 0.000 0.270 16 K C 0.843 177.509 176.600 0.110 0.000 1.003 16 K CA -0.186 56.152 56.287 0.086 0.000 0.957 16 K CB 0.338 32.879 32.500 0.069 0.000 0.939 16 K HN 0.625 nan 8.250 nan 0.000 0.482 17 F N 2.535 122.508 119.950 0.038 0.000 2.147 17 F HA -0.297 4.230 4.527 0.001 0.000 0.301 17 F C 1.735 177.590 175.800 0.092 0.000 1.084 17 F CA 1.757 59.792 58.000 0.058 0.000 1.268 17 F CB 0.044 39.065 39.000 0.034 0.000 1.009 17 F HN 0.386 nan 8.300 nan 0.000 0.486 18 M N 0.187 119.770 119.600 -0.029 0.000 2.175 18 M HA -0.161 4.319 4.480 0.001 0.000 0.264 18 M C 1.799 178.049 176.300 -0.083 0.000 1.063 18 M CA 1.437 56.683 55.300 -0.091 0.000 1.119 18 M CB -1.214 31.402 32.600 0.027 0.000 1.377 18 M HN 0.153 nan 8.290 nan 0.000 0.415 19 D N 0.138 120.510 120.400 -0.047 0.000 2.097 19 D HA -0.101 4.540 4.640 0.001 0.000 0.195 19 D C 2.195 178.453 176.300 -0.069 0.000 0.989 19 D CA 1.138 55.113 54.000 -0.041 0.000 0.827 19 D CB -0.496 40.294 40.800 -0.018 0.000 0.966 19 D HN 0.196 nan 8.370 nan 0.000 0.456 20 V N 0.654 120.516 119.914 -0.088 0.000 2.295 20 V HA -0.277 3.844 4.120 0.001 0.000 0.246 20 V C 2.286 178.286 176.094 -0.156 0.000 1.049 20 V CA 1.377 63.619 62.300 -0.096 0.000 1.024 20 V CB -0.852 30.930 31.823 -0.068 0.000 0.648 20 V HN 0.095 nan 8.190 nan 0.000 0.447 21 Y N 0.957 121.022 120.300 -0.392 0.000 2.097 21 Y HA -0.329 4.222 4.550 0.001 0.000 0.282 21 Y C 2.773 178.584 175.900 -0.149 0.000 1.152 21 Y CA 2.360 60.237 58.100 -0.371 0.000 1.136 21 Y CB -0.313 37.754 38.460 -0.655 0.000 0.975 21 Y HN 0.225 nan 8.280 nan 0.000 0.498 22 Q N -0.347 119.399 119.800 -0.089 0.000 2.050 22 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 22 Q C 2.421 178.348 176.000 -0.122 0.000 0.980 22 Q CA 1.841 57.592 55.803 -0.086 0.000 0.840 22 Q CB -0.199 28.511 28.738 -0.047 0.000 0.898 22 Q HN 0.347 nan 8.270 nan 0.000 0.424 23 R N -0.401 120.029 120.500 -0.116 0.000 2.148 23 R HA -0.076 4.265 4.340 0.001 0.000 0.227 23 R C 2.125 178.397 176.300 -0.047 0.000 1.103 23 R CA 1.483 57.518 56.100 -0.108 0.000 0.983 23 R CB -0.039 30.223 30.300 -0.063 0.000 0.874 23 R HN 0.305 nan 8.270 nan 0.000 0.451 24 S N -1.350 114.309 115.700 -0.068 0.000 2.535 24 S HA -0.013 4.458 4.470 0.001 0.000 0.214 24 S C 0.359 174.930 174.600 -0.048 0.000 0.980 24 S CA -0.534 57.645 58.200 -0.036 0.000 0.907 24 S CB -0.075 63.080 63.200 -0.074 0.000 0.790 24 S HN 0.235 nan 8.310 nan 0.000 0.510 25 Y N 2.636 122.814 120.300 -0.203 0.000 2.526 25 Y HA 0.272 4.823 4.550 0.001 0.000 0.330 25 Y C 0.846 176.766 175.900 0.032 0.000 1.156 25 Y CA -1.358 56.625 58.100 -0.195 0.000 1.419 25 Y CB 0.185 38.462 38.460 -0.306 0.000 1.250 25 Y HN 0.375 nan 8.280 nan 0.000 0.540 26 c N 8.924 127.043 118.600 -0.802 0.000 1.694 26 c HA 0.062 4.633 4.570 0.001 0.000 0.433 26 c C -0.174 173.841 174.090 -0.125 0.000 1.519 26 c CA 1.118 57.146 56.329 -0.501 0.000 1.542 26 c CB -2.625 39.470 42.510 -0.692 0.000 2.847 26 c HN 1.097 nan 8.230 nan 0.000 0.589 27 H N 2.883 121.865 119.070 -0.145 0.000 2.950 27 H HA 0.654 5.211 4.556 0.001 0.000 0.307 27 H C -3.408 171.905 175.328 -0.025 0.000 1.403 27 H CA -1.728 54.291 56.048 -0.049 0.000 1.145 27 H CB 0.590 30.345 29.762 -0.012 0.000 1.844 27 H HN 0.229 nan 8.280 nan 0.000 0.515 28 P HA 0.281 nan 4.420 nan 0.000 0.282 28 P C -0.966 176.246 177.300 -0.147 0.000 1.262 28 P CA -0.154 62.908 63.100 -0.063 0.000 0.773 28 P CB 0.669 32.395 31.700 0.042 0.000 0.879 29 I N 0.989 121.419 120.570 -0.233 0.000 2.769 29 I HA 0.307 4.478 4.170 0.001 0.000 0.298 29 I C -0.207 175.840 176.117 -0.118 0.000 1.128 29 I CA -1.264 59.922 61.300 -0.189 0.000 1.031 29 I CB 2.149 39.950 38.000 -0.332 0.000 1.235 29 I HN 0.193 nan 8.210 nan 0.000 0.423 30 E N 4.438 124.595 120.200 -0.071 0.000 2.415 30 E HA 0.145 4.496 4.350 0.001 0.000 0.260 30 E C -1.210 175.338 176.600 -0.087 0.000 1.016 30 E CA 0.271 56.627 56.400 -0.074 0.000 0.924 30 E CB 0.589 30.257 29.700 -0.052 0.000 0.961 30 E HN 0.533 nan 8.360 nan 0.000 0.459 31 T N 5.331 119.821 114.554 -0.106 0.000 2.824 31 T HA 0.323 4.674 4.350 0.001 0.000 0.282 31 T C -0.159 174.472 174.700 -0.115 0.000 0.993 31 T CA -0.679 61.358 62.100 -0.106 0.000 0.967 31 T CB 0.692 69.489 68.868 -0.118 0.000 0.960 31 T HN 0.388 nan 8.240 nan 0.000 0.441 32 L N 3.493 124.656 121.223 -0.099 0.000 2.295 32 L HA 0.449 4.789 4.340 0.001 0.000 0.288 32 L C -0.287 176.517 176.870 -0.111 0.000 1.079 32 L CA -0.670 54.104 54.840 -0.110 0.000 0.830 32 L CB 0.390 42.399 42.059 -0.084 0.000 1.200 32 L HN 0.342 nan 8.230 nan 0.000 0.438 33 V N 2.388 122.212 119.914 -0.150 0.000 2.547 33 V HA 0.215 4.336 4.120 0.001 0.000 0.299 33 V C 0.168 176.177 176.094 -0.141 0.000 1.040 33 V CA -0.764 61.456 62.300 -0.132 0.000 0.913 33 V CB 2.099 33.832 31.823 -0.150 0.000 0.992 33 V HN 0.646 nan 8.190 nan 0.000 0.449 34 D N 2.517 122.872 120.400 -0.075 0.000 2.350 34 D HA 0.207 4.848 4.640 0.001 0.000 0.249 34 D C 1.061 177.314 176.300 -0.078 0.000 1.119 34 D CA -0.223 53.736 54.000 -0.070 0.000 0.886 34 D CB 1.462 42.275 40.800 0.021 0.000 1.195 34 D HN 0.458 nan 8.370 nan 0.000 0.437 35 I N 2.970 123.427 120.570 -0.189 0.000 2.361 35 I HA -0.262 3.909 4.170 0.001 0.000 0.251 35 I C 1.773 177.872 176.117 -0.029 0.000 1.133 35 I CA 0.570 61.758 61.300 -0.187 0.000 1.413 35 I CB -0.182 37.500 38.000 -0.529 0.000 1.073 35 I HN 0.415 nan 8.210 nan 0.000 0.424 36 F N 0.915 120.936 119.950 0.118 0.000 2.216 36 F HA -0.218 4.310 4.527 0.001 0.000 0.300 36 F C 2.685 178.563 175.800 0.130 0.000 1.085 36 F CA 1.241 59.342 58.000 0.168 0.000 1.326 36 F CB -0.960 38.134 39.000 0.157 0.000 1.027 36 F HN 0.160 nan 8.300 nan 0.000 0.497 37 Q N 0.310 120.271 119.800 0.268 0.000 2.170 37 Q HA -0.187 4.154 4.340 0.001 0.000 0.203 37 Q C 1.560 177.644 176.000 0.139 0.000 0.976 37 Q CA 1.466 57.369 55.803 0.166 0.000 0.858 37 Q CB 0.057 28.855 28.738 0.100 0.000 0.907 37 Q HN 0.363 nan 8.270 nan 0.000 0.433 38 E N -0.940 119.368 120.200 0.180 0.000 2.340 38 E HA -0.019 4.331 4.350 0.001 0.000 0.194 38 E C -0.214 176.391 176.600 0.008 0.000 0.996 38 E CA 0.399 56.880 56.400 0.135 0.000 0.869 38 E CB 0.502 30.386 29.700 0.305 0.000 0.835 38 E HN 0.334 nan 8.360 nan 0.000 0.493 39 Y N 0.718 121.069 120.300 0.086 0.000 2.477 39 Y HA 0.204 4.754 4.550 0.001 0.000 0.340 39 Y C -1.739 174.282 175.900 0.201 0.000 0.987 39 Y CA -1.896 56.258 58.100 0.089 0.000 1.127 39 Y CB 1.212 39.688 38.460 0.025 0.000 1.139 39 Y HN -0.039 nan 8.280 nan 0.000 0.637 40 P HA -0.131 nan 4.420 nan 0.000 0.223 40 P C 0.059 177.465 177.300 0.177 0.000 1.144 40 P CA 1.418 64.648 63.100 0.218 0.000 0.783 40 P CB 0.488 32.262 31.700 0.123 0.000 0.771 41 D N 0.050 120.565 120.400 0.191 0.000 2.460 41 D HA 0.075 4.716 4.640 0.001 0.000 0.229 41 D C 0.333 176.770 176.300 0.229 0.000 1.170 41 D CA 0.286 54.380 54.000 0.157 0.000 0.827 41 D CB 0.177 41.050 40.800 0.121 0.000 0.973 41 D HN 0.221 nan 8.370 nan 0.000 0.496 42 E N 0.503 120.905 120.200 0.337 0.000 3.385 42 E HA 0.147 4.497 4.350 0.001 0.000 0.206 42 E C 1.177 178.061 176.600 0.474 0.000 0.997 42 E CA -0.088 56.595 56.400 0.471 0.000 1.278 42 E CB 0.130 30.215 29.700 0.641 0.000 1.165 42 E HN -0.022 nan 8.360 nan 0.000 0.452 43 I N 1.314 121.994 120.570 0.183 0.000 3.176 43 I HA -0.121 4.050 4.170 0.001 0.000 0.275 43 I C 1.732 177.816 176.117 -0.056 0.000 1.298 43 I CA 0.887 62.153 61.300 -0.057 0.000 1.445 43 I CB -0.672 37.218 38.000 -0.183 0.000 1.075 43 I HN 0.347 nan 8.210 nan 0.000 0.482 44 E N 0.285 120.453 120.200 -0.053 0.000 2.479 44 E HA -0.085 4.265 4.350 0.001 0.000 0.193 44 E C -0.259 176.097 176.600 -0.406 0.000 1.049 44 E CA 0.065 56.319 56.400 -0.243 0.000 0.870 44 E CB -0.161 29.335 29.700 -0.339 0.000 0.944 44 E HN 0.310 nan 8.360 nan 0.000 0.492 45 Y N 0.157 120.404 120.300 -0.089 0.000 2.446 45 Y HA 0.486 5.037 4.550 0.001 0.000 0.338 45 Y C 0.247 175.959 175.900 -0.314 0.000 1.055 45 Y CA -1.051 56.852 58.100 -0.330 0.000 1.101 45 Y CB 1.679 39.725 38.460 -0.690 0.000 1.221 45 Y HN -0.169 nan 8.280 nan 0.000 0.460 46 I N 3.919 124.387 120.570 -0.170 0.000 2.328 46 I HA 0.240 4.410 4.170 0.001 0.000 0.287 46 I C -1.014 174.954 176.117 -0.247 0.000 1.012 46 I CA -0.359 60.891 61.300 -0.084 0.000 1.195 46 I CB 0.340 38.333 38.000 -0.011 0.000 1.350 46 I HN 0.382 nan 8.210 nan 0.000 0.464 47 F N 5.879 125.791 119.950 -0.064 0.000 2.375 47 F HA 0.441 4.969 4.527 0.001 0.000 0.333 47 F C 0.510 176.258 175.800 -0.087 0.000 1.104 47 F CA -0.407 57.527 58.000 -0.110 0.000 1.149 47 F CB 0.812 39.682 39.000 -0.217 0.000 1.190 47 F HN 0.287 nan 8.300 nan 0.000 0.533 48 K N 4.735 125.221 120.400 0.143 0.000 2.637 48 K HA 0.344 4.665 4.320 0.001 0.000 0.248 48 K C -3.055 173.577 176.600 0.053 0.000 0.971 48 K CA -1.914 54.412 56.287 0.065 0.000 0.858 48 K CB 1.859 34.385 32.500 0.043 0.000 1.170 48 K HN 0.223 nan 8.250 nan 0.000 0.443 49 P HA 0.019 nan 4.420 nan 0.000 0.274 49 P C 0.390 177.680 177.300 -0.016 0.000 1.237 49 P CA -0.204 62.892 63.100 -0.008 0.000 0.793 49 P CB 1.314 32.992 31.700 -0.038 0.000 0.977 50 S N 0.147 115.830 115.700 -0.028 0.000 2.515 50 S HA 0.000 4.471 4.470 0.001 0.000 0.231 50 S C 1.052 175.568 174.600 -0.138 0.000 0.987 50 S CA 0.165 58.325 58.200 -0.068 0.000 0.936 50 S CB -1.221 61.952 63.200 -0.045 0.000 0.766 50 S HN 0.743 nan 8.310 nan 0.000 0.528 51 C N 0.204 119.426 119.300 -0.131 0.000 2.994 51 C HA 0.950 5.410 4.460 0.001 0.000 0.304 51 C C -0.550 174.307 174.990 -0.222 0.000 1.273 51 C CA -0.711 58.202 59.018 -0.174 0.000 1.537 51 C CB 1.234 28.902 27.740 -0.119 0.000 2.001 51 C HN 0.571 nan 8.230 nan 0.000 0.471 52 V N -1.773 117.951 119.914 -0.317 0.000 2.876 52 V HA 0.891 5.012 4.120 0.001 0.000 0.312 52 V C -2.907 173.006 176.094 -0.302 0.000 1.085 52 V CA -1.938 60.141 62.300 -0.368 0.000 0.945 52 V CB 1.938 33.350 31.823 -0.685 0.000 1.017 52 V HN 0.923 nan 8.190 nan 0.000 0.428 53 P HA 0.519 nan 4.420 nan 0.000 0.287 53 P C -1.124 176.069 177.300 -0.178 0.000 1.307 53 P CA -0.107 62.892 63.100 -0.169 0.000 0.777 53 P CB 1.147 32.779 31.700 -0.115 0.000 0.883 54 L N 3.489 124.606 121.223 -0.176 0.000 2.354 54 L HA 0.539 4.880 4.340 0.001 0.000 0.264 54 L C 0.524 177.308 176.870 -0.143 0.000 1.008 54 L CA -1.192 53.552 54.840 -0.160 0.000 0.819 54 L CB 2.120 44.064 42.059 -0.192 0.000 1.339 54 L HN 0.170 nan 8.230 nan 0.000 0.420 55 M N 3.060 122.586 119.600 -0.124 0.000 2.105 55 M HA 0.372 4.853 4.480 0.001 0.000 0.350 55 M C -0.499 175.680 176.300 -0.201 0.000 1.308 55 M CA 0.012 55.245 55.300 -0.112 0.000 1.108 55 M CB 0.495 33.065 32.600 -0.051 0.000 1.622 55 M HN 0.423 nan 8.290 nan 0.000 0.468 56 R N 1.373 121.753 120.500 -0.200 0.000 2.771 56 R HA 0.441 4.782 4.340 0.001 0.000 0.274 56 R C -1.207 175.074 176.300 -0.032 0.000 0.987 56 R CA -0.614 55.320 56.100 -0.276 0.000 0.908 56 R CB 1.623 31.742 30.300 -0.302 0.000 1.213 56 R HN 0.663 nan 8.270 nan 0.000 0.468 57 c N 1.393 120.148 118.600 0.259 0.000 2.648 57 c HA 0.596 5.167 4.570 0.001 0.000 0.415 57 c C 1.159 175.219 174.090 -0.049 0.000 1.366 57 c CA 0.221 56.596 56.329 0.077 0.000 1.756 57 c CB -0.354 42.203 42.510 0.078 0.000 2.549 57 c HN 0.802 nan 8.230 nan 0.000 0.597 58 G N 1.318 110.018 108.800 -0.167 0.000 2.708 58 G HA2 0.813 4.773 3.960 0.001 0.000 0.289 58 G HA3 0.813 4.773 3.960 0.001 0.000 0.289 58 G C -0.442 174.331 174.900 -0.211 0.000 1.416 58 G CA 0.385 45.379 45.100 -0.177 0.000 0.829 58 G HN 1.577 nan 8.290 nan 0.000 0.480 59 G N -1.954 106.753 108.800 -0.155 0.000 2.526 59 G HA2 0.383 4.344 3.960 0.001 0.000 0.250 59 G HA3 0.383 4.344 3.960 0.001 0.000 0.250 59 G C 0.024 174.832 174.900 -0.154 0.000 1.289 59 G CA 0.216 45.235 45.100 -0.136 0.000 0.947 59 G HN 2.348 nan 8.290 nan 0.000 0.517 60 C N -1.911 117.275 119.300 -0.190 0.000 2.889 60 C HA 0.865 5.326 4.460 0.001 0.000 0.307 60 C C 0.577 175.402 174.990 -0.275 0.000 1.251 60 C CA -0.778 58.136 59.018 -0.174 0.000 1.593 60 C CB 0.946 28.638 27.740 -0.079 0.000 2.104 60 C HN 1.215 nan 8.230 nan 0.000 0.476 61 c N 2.742 121.252 118.600 -0.151 0.000 2.341 61 c HA 0.498 5.069 4.570 0.001 0.000 0.338 61 c C 0.112 174.265 174.090 0.106 0.000 1.257 61 c CA -0.152 56.154 56.329 -0.039 0.000 1.883 61 c CB 0.253 42.751 42.510 -0.019 0.000 2.334 61 c HN 0.884 nan 8.230 nan 0.000 0.524 62 N N 3.745 122.599 118.700 0.257 0.000 2.645 62 N HA 0.309 5.050 4.740 0.001 0.000 0.233 62 N C -0.955 174.665 175.510 0.182 0.000 1.058 62 N CA 0.497 53.691 53.050 0.240 0.000 0.942 62 N CB 0.400 39.122 38.487 0.392 0.000 1.210 62 N HN 0.763 nan 8.380 nan 0.000 0.512 63 D N 0.458 120.931 120.400 0.122 0.000 2.724 63 D HA -0.057 4.583 4.640 0.001 0.000 0.227 63 D C 0.199 176.536 176.300 0.062 0.000 1.004 63 D CA -0.270 53.784 54.000 0.089 0.000 0.838 63 D CB 1.022 41.877 40.800 0.092 0.000 3.251 63 D HN 0.072 nan 8.370 nan 0.000 0.464 64 E N 1.666 121.896 120.200 0.049 0.000 2.208 64 E HA 0.019 4.369 4.350 0.001 0.000 0.193 64 E C 1.721 178.337 176.600 0.027 0.000 0.988 64 E CA 1.309 57.730 56.400 0.034 0.000 0.828 64 E CB -0.070 29.648 29.700 0.030 0.000 0.763 64 E HN 0.621 nan 8.360 nan 0.000 0.478 65 G N 0.440 109.258 108.800 0.030 0.000 2.421 65 G HA2 -0.058 3.903 3.960 0.001 0.000 0.217 65 G HA3 -0.058 3.903 3.960 0.001 0.000 0.217 65 G C 0.921 175.834 174.900 0.022 0.000 1.143 65 G CA 0.005 45.120 45.100 0.024 0.000 0.784 65 G HN 0.122 nan 8.290 nan 0.000 0.541 66 L N 0.905 122.146 121.223 0.029 0.000 2.395 66 L HA 0.467 4.808 4.340 0.001 0.000 0.269 66 L C 0.045 176.918 176.870 0.005 0.000 1.133 66 L CA -0.536 54.319 54.840 0.025 0.000 0.812 66 L CB 1.261 43.349 42.059 0.048 0.000 1.125 66 L HN 0.394 nan 8.230 nan 0.000 0.452 67 E N 1.132 121.326 120.200 -0.011 0.000 2.314 67 E HA 0.270 4.621 4.350 0.001 0.000 0.272 67 E C -1.488 175.080 176.600 -0.054 0.000 0.884 67 E CA -0.940 55.441 56.400 -0.031 0.000 0.753 67 E CB 1.917 31.603 29.700 -0.024 0.000 1.213 67 E HN 0.501 nan 8.360 nan 0.000 0.432 68 c N 3.658 122.209 118.600 -0.082 0.000 2.520 68 c HA 0.489 5.060 4.570 0.001 0.000 0.369 68 c C 0.001 174.041 174.090 -0.083 0.000 1.244 68 c CA -0.058 56.206 56.329 -0.109 0.000 1.677 68 c CB -0.827 41.592 42.510 -0.151 0.000 2.324 68 c HN 0.540 nan 8.230 nan 0.000 0.557 69 V N 8.845 128.708 119.914 -0.084 0.000 2.914 69 V HA 0.717 4.838 4.120 0.001 0.000 0.314 69 V C -2.144 173.862 176.094 -0.147 0.000 1.084 69 V CA -1.804 60.434 62.300 -0.103 0.000 0.963 69 V CB 2.996 34.772 31.823 -0.079 0.000 1.025 69 V HN 0.790 nan 8.190 nan 0.000 0.432 70 P HA 0.233 nan 4.420 nan 0.000 0.275 70 P C -0.149 177.047 177.300 -0.173 0.000 1.228 70 P CA 0.093 63.005 63.100 -0.313 0.000 0.786 70 P CB 1.195 32.446 31.700 -0.748 0.000 0.927 71 T N -2.296 112.193 114.554 -0.109 0.000 3.043 71 T HA 0.261 4.612 4.350 0.001 0.000 0.272 71 T C 0.068 174.743 174.700 -0.041 0.000 0.990 71 T CA -0.187 61.877 62.100 -0.061 0.000 0.897 71 T CB 0.163 69.012 68.868 -0.032 0.000 1.111 71 T HN 0.534 nan 8.240 nan 0.000 0.529 72 E N 0.281 120.455 120.200 -0.043 0.000 2.388 72 E HA 0.370 4.721 4.350 0.001 0.000 0.289 72 E C -1.744 174.859 176.600 0.005 0.000 0.944 72 E CA -0.447 55.945 56.400 -0.012 0.000 0.792 72 E CB 1.800 31.503 29.700 0.005 0.000 1.239 72 E HN 0.423 nan 8.360 nan 0.000 0.412 73 E N 1.135 121.347 120.200 0.020 0.000 2.378 73 E HA 0.668 5.019 4.350 0.001 0.000 0.265 73 E C -1.172 175.459 176.600 0.051 0.000 0.932 73 E CA -0.938 55.499 56.400 0.063 0.000 0.795 73 E CB 2.136 31.879 29.700 0.071 0.000 1.296 73 E HN 0.513 nan 8.360 nan 0.000 0.438 74 S N 0.348 116.086 115.700 0.063 0.000 2.656 74 S HA 0.534 5.005 4.470 0.001 0.000 0.273 74 S C -1.170 173.458 174.600 0.046 0.000 1.168 74 S CA -1.109 57.117 58.200 0.043 0.000 0.817 74 S CB 1.192 64.415 63.200 0.037 0.000 1.146 74 S HN 0.470 nan 8.310 nan 0.000 0.475 75 N N -0.454 118.267 118.700 0.035 0.000 2.314 75 N HA 0.744 5.485 4.740 0.001 0.000 0.304 75 N C -1.603 173.934 175.510 0.046 0.000 1.073 75 N CA -0.541 52.532 53.050 0.038 0.000 0.822 75 N CB 1.740 40.237 38.487 0.017 0.000 1.280 75 N HN 0.666 nan 8.380 nan 0.000 0.489 76 I N 0.798 121.414 120.570 0.076 0.000 2.465 76 I HA 0.422 4.593 4.170 0.001 0.000 0.291 76 I C -0.933 175.254 176.117 0.116 0.000 1.014 76 I CA -0.113 61.240 61.300 0.088 0.000 1.093 76 I CB 1.803 39.862 38.000 0.097 0.000 1.267 76 I HN 0.429 nan 8.210 nan 0.000 0.431 77 T N 8.345 122.946 114.554 0.077 0.000 2.797 77 T HA 0.658 5.009 4.350 0.001 0.000 0.279 77 T C -0.361 174.389 174.700 0.083 0.000 0.991 77 T CA -0.474 61.663 62.100 0.061 0.000 0.979 77 T CB 0.895 69.775 68.868 0.019 0.000 0.943 77 T HN 0.475 nan 8.240 nan 0.000 0.444 78 M N 2.162 121.832 119.600 0.115 0.000 2.572 78 M HA 0.378 4.859 4.480 0.001 0.000 0.299 78 M C -0.469 175.871 176.300 0.065 0.000 1.205 78 M CA -0.880 54.482 55.300 0.103 0.000 0.876 78 M CB 2.637 35.328 32.600 0.151 0.000 1.728 78 M HN 0.378 nan 8.290 nan 0.000 0.458 79 Q N 2.712 122.535 119.800 0.038 0.000 2.344 79 Q HA 0.439 4.780 4.340 0.001 0.000 0.253 79 Q C -1.051 174.968 176.000 0.032 0.000 1.050 79 Q CA 0.019 55.837 55.803 0.024 0.000 0.912 79 Q CB 0.808 29.555 28.738 0.015 0.000 1.258 79 Q HN 0.381 nan 8.270 nan 0.000 0.443 80 I N 3.044 123.636 120.570 0.036 0.000 2.474 80 I HA 0.376 4.547 4.170 0.001 0.000 0.294 80 I C 0.097 176.263 176.117 0.082 0.000 1.005 80 I CA -0.743 60.592 61.300 0.058 0.000 1.113 80 I CB 1.653 39.685 38.000 0.053 0.000 1.289 80 I HN 0.584 nan 8.210 nan 0.000 0.436 81 M N 5.968 125.624 119.600 0.094 0.000 2.314 81 M HA 0.486 4.967 4.480 0.001 0.000 0.342 81 M C -0.092 176.266 176.300 0.097 0.000 1.171 81 M CA -0.422 54.929 55.300 0.084 0.000 1.098 81 M CB 1.355 33.991 32.600 0.060 0.000 1.559 81 M HN 0.512 nan 8.290 nan 0.000 0.459 82 R N 1.750 122.259 120.500 0.015 0.000 2.604 82 R HA 0.820 5.161 4.340 0.001 0.000 0.281 82 R C -2.013 174.256 176.300 -0.051 0.000 1.020 82 R CA -0.784 55.225 56.100 -0.151 0.000 0.899 82 R CB 1.180 31.220 30.300 -0.434 0.000 1.205 82 R HN 0.543 nan 8.270 nan 0.000 0.450 83 I N 1.469 122.018 120.570 -0.034 0.000 2.608 83 I HA 0.392 4.562 4.170 0.001 0.000 0.295 83 I C -0.438 175.664 176.117 -0.025 0.000 1.049 83 I CA -0.854 60.442 61.300 -0.007 0.000 1.063 83 I CB 2.370 40.366 38.000 -0.007 0.000 1.248 83 I HN 0.502 nan 8.210 nan 0.000 0.424 84 K N 6.053 126.401 120.400 -0.087 0.000 2.234 84 K HA 0.373 4.693 4.320 0.001 0.000 0.277 84 K C -2.364 174.168 176.600 -0.113 0.000 1.038 84 K CA -1.621 54.544 56.287 -0.203 0.000 0.888 84 K CB 0.912 33.261 32.500 -0.252 0.000 1.091 84 K HN 0.320 nan 8.250 nan 0.000 0.467 85 P HA -0.162 nan 4.420 nan 0.000 0.255 85 P C -0.631 176.626 177.300 -0.070 0.000 1.161 85 P CA 1.194 64.211 63.100 -0.139 0.000 0.768 85 P CB 0.082 31.636 31.700 -0.244 0.000 0.746 86 H N 0.656 119.705 119.070 -0.034 0.000 3.863 86 H HA -0.159 4.398 4.556 0.001 0.000 0.160 86 H C 0.612 175.926 175.328 -0.024 0.000 0.870 86 H CA 0.863 56.896 56.048 -0.025 0.000 1.247 86 H CB -1.256 28.490 29.762 -0.026 0.000 0.921 86 H HN 0.529 nan 8.280 nan 0.000 0.421 87 Q N 1.024 120.870 119.800 0.076 0.000 2.246 87 Q HA 0.315 4.656 4.340 0.001 0.000 0.202 87 Q C 0.939 176.958 176.000 0.031 0.000 0.883 87 Q CA 0.429 56.249 55.803 0.029 0.000 0.952 87 Q CB 1.611 30.334 28.738 -0.024 0.000 1.078 87 Q HN 0.513 nan 8.270 nan 0.000 0.493 88 G N 1.732 110.562 108.800 0.051 0.000 2.719 88 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 88 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 88 G C -1.026 173.939 174.900 0.109 0.000 1.201 88 G CA -0.933 44.218 45.100 0.085 0.000 0.768 88 G HN 0.196 nan 8.290 nan 0.000 0.629 89 Q N 0.929 120.816 119.800 0.146 0.000 2.288 89 Q HA 0.673 5.013 4.340 0.001 0.000 0.254 89 Q C 0.240 176.440 176.000 0.333 0.000 0.932 89 Q CA -0.049 55.850 55.803 0.161 0.000 0.902 89 Q CB 0.457 29.252 28.738 0.095 0.000 1.203 89 Q HN 0.671 nan 8.270 nan 0.000 0.415 90 H N 2.661 121.740 119.070 0.016 0.000 2.821 90 H HA 0.565 5.121 4.556 0.001 0.000 0.373 90 H C -1.153 174.170 175.328 -0.008 0.000 1.165 90 H CA -1.076 54.974 56.048 0.003 0.000 1.154 90 H CB 1.907 31.668 29.762 -0.003 0.000 1.765 90 H HN 0.590 nan 8.280 nan 0.000 0.549 91 I N 1.614 122.237 120.570 0.089 0.000 2.498 91 I HA 0.562 4.733 4.170 0.001 0.000 0.290 91 I C -0.534 175.596 176.117 0.022 0.000 1.032 91 I CA -0.088 61.239 61.300 0.045 0.000 1.073 91 I CB 1.482 39.495 38.000 0.022 0.000 1.251 91 I HN 0.763 nan 8.210 nan 0.000 0.426 92 G N 5.195 114.003 108.800 0.014 0.000 2.749 92 G HA2 0.459 4.420 3.960 0.001 0.000 0.300 92 G HA3 0.459 4.420 3.960 0.001 0.000 0.300 92 G C -1.794 173.093 174.900 -0.021 0.000 1.352 92 G CA -0.570 44.525 45.100 -0.009 0.000 0.789 92 G HN 0.530 nan 8.290 nan 0.000 0.509 93 E N -0.071 120.106 120.200 -0.039 0.000 2.191 93 E HA 0.577 4.927 4.350 0.001 0.000 0.278 93 E C -0.645 175.890 176.600 -0.109 0.000 0.972 93 E CA -0.276 56.096 56.400 -0.047 0.000 0.804 93 E CB 2.065 31.745 29.700 -0.032 0.000 1.110 93 E HN 0.264 nan 8.360 nan 0.000 0.394 94 M N 1.429 120.944 119.600 -0.142 0.000 2.393 94 M HA 0.331 4.812 4.480 0.001 0.000 0.299 94 M C -0.839 175.237 176.300 -0.373 0.000 1.103 94 M CA -0.638 54.455 55.300 -0.344 0.000 0.910 94 M CB 2.426 34.696 32.600 -0.550 0.000 1.659 94 M HN 0.311 nan 8.290 nan 0.000 0.445 95 S N 1.882 117.353 115.700 -0.381 0.000 2.525 95 S HA 0.821 5.292 4.470 0.001 0.000 0.290 95 S C -1.189 173.080 174.600 -0.551 0.000 1.152 95 S CA -0.446 57.580 58.200 -0.289 0.000 1.072 95 S CB 0.845 63.978 63.200 -0.112 0.000 1.027 95 S HN 0.418 nan 8.310 nan 0.000 0.500 96 F N 1.133 121.108 119.950 0.042 0.000 2.588 96 F HA 0.522 5.050 4.527 0.001 0.000 0.314 96 F C -0.388 175.399 175.800 -0.022 0.000 1.069 96 F CA -1.038 56.969 58.000 0.011 0.000 0.931 96 F CB 1.024 40.020 39.000 -0.008 0.000 1.260 96 F HN 0.289 nan 8.300 nan 0.000 0.465 97 L N 2.783 124.088 121.223 0.136 0.000 2.319 97 L HA 0.355 4.696 4.340 0.001 0.000 0.280 97 L C -0.486 176.398 176.870 0.023 0.000 1.099 97 L CA 0.280 55.162 54.840 0.070 0.000 0.828 97 L CB 0.416 42.511 42.059 0.059 0.000 1.150 97 L HN 0.540 nan 8.230 nan 0.000 0.442 98 Q N 3.673 123.497 119.800 0.039 0.000 2.301 98 Q HA 0.397 4.737 4.340 0.001 0.000 0.267 98 Q C -1.255 174.826 176.000 0.135 0.000 1.035 98 Q CA -0.738 55.056 55.803 -0.014 0.000 0.856 98 Q CB 2.053 30.796 28.738 0.009 0.000 1.337 98 Q HN 0.647 nan 8.270 nan 0.000 0.450 99 H N 0.985 120.049 119.070 -0.009 0.000 2.551 99 H HA 0.215 4.772 4.556 0.001 0.000 0.321 99 H C -0.147 175.176 175.328 -0.009 0.000 1.028 99 H CA -0.439 55.601 56.048 -0.014 0.000 1.215 99 H CB 1.043 30.788 29.762 -0.029 0.000 1.414 99 H HN 0.636 nan 8.280 nan 0.000 0.480 100 N N 1.933 120.702 118.700 0.115 0.000 2.392 100 N HA 0.021 4.761 4.740 0.001 0.000 0.177 100 N C -0.230 175.312 175.510 0.054 0.000 1.066 100 N CA 0.367 53.457 53.050 0.067 0.000 0.895 100 N CB 0.740 39.255 38.487 0.047 0.000 0.988 100 N HN 0.380 nan 8.380 nan 0.000 0.457 101 K N -0.085 120.342 120.400 0.044 0.000 2.543 101 K HA 0.483 4.804 4.320 0.001 0.000 0.255 101 K C -1.832 174.770 176.600 0.002 0.000 0.934 101 K CA -0.551 55.753 56.287 0.029 0.000 0.810 101 K CB 1.446 33.957 32.500 0.019 0.000 1.315 101 K HN -0.066 nan 8.250 nan 0.000 0.433 102 c N 1.471 120.078 118.600 0.011 0.000 2.719 102 c HA 0.708 5.279 4.570 0.001 0.000 0.327 102 c C -0.920 173.166 174.090 -0.005 0.000 1.238 102 c CA -0.625 55.690 56.329 -0.023 0.000 1.727 102 c CB 1.621 44.114 42.510 -0.029 0.000 2.256 102 c HN 0.946 nan 8.230 nan 0.000 0.489 103 E N -0.367 119.816 120.200 -0.028 0.000 2.363 103 E HA 0.360 4.711 4.350 0.001 0.000 0.281 103 E C -1.665 174.925 176.600 -0.018 0.000 0.953 103 E CA -0.427 55.975 56.400 0.004 0.000 0.778 103 E CB 1.391 31.099 29.700 0.014 0.000 1.220 103 E HN 0.770 nan 8.360 nan 0.000 0.431 104 c N 4.295 122.905 118.600 0.016 0.000 2.416 104 c HA 0.432 5.003 4.570 0.001 0.000 0.355 104 c C 0.024 174.131 174.090 0.027 0.000 1.211 104 c CA -0.483 55.853 56.329 0.011 0.000 1.699 104 c CB -1.272 41.285 42.510 0.078 0.000 2.310 104 c HN 0.380 nan 8.230 nan 0.000 0.539 105 R N 3.406 123.908 120.500 0.004 0.000 2.787 105 R HA 0.546 4.886 4.340 0.001 0.000 0.271 105 R C -2.712 173.592 176.300 0.007 0.000 0.993 105 R CA -2.613 53.490 56.100 0.006 0.000 0.993 105 R CB 0.614 30.909 30.300 -0.009 0.000 1.155 105 R HN 0.292 nan 8.270 nan 0.000 0.486 106 P HA 0.163 nan 4.420 nan 0.000 0.274 106 P C -0.286 177.016 177.300 0.003 0.000 1.231 106 P CA -0.188 62.919 63.100 0.011 0.000 0.790 106 P CB 0.740 32.447 31.700 0.012 0.000 0.951 107 K N 0.000 120.402 120.400 0.004 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.287 56.287 0.000 0.000 0.838 107 K CB 0.000 32.501 32.500 0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543