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 1jia_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.403 175.328 0.124 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 1 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 2 L N 2.869 124.108 121.223 0.027 0.000 2.021 2 L HA -0.169 4.173 4.340 0.003 0.000 0.215 2 L C 1.061 178.134 176.870 0.338 0.000 1.074 2 L CA 2.029 57.017 54.840 0.247 0.000 0.760 2 L CB -0.595 41.544 42.059 0.134 0.000 0.889 2 L HN 0.739 nan 8.230 nan 0.000 0.433 3 L N -0.450 121.017 121.223 0.408 0.000 2.046 3 L HA -0.238 4.104 4.340 0.003 0.000 0.208 3 L C 2.670 179.681 176.870 0.235 0.000 1.077 3 L CA 1.877 56.892 54.840 0.291 0.000 0.747 3 L CB -1.055 41.165 42.059 0.268 0.000 0.896 3 L HN 0.451 nan 8.230 nan 0.000 0.432 4 Q N -2.078 117.858 119.800 0.226 0.000 2.084 4 Q HA -0.239 4.103 4.340 0.003 0.000 0.202 4 Q C 2.193 178.340 176.000 0.244 0.000 0.978 4 Q CA 1.484 57.398 55.803 0.186 0.000 0.844 4 Q CB -0.388 28.317 28.738 -0.055 0.000 0.898 4 Q HN 0.374 nan 8.270 nan 0.000 0.426 5 F N 1.859 121.894 119.950 0.141 0.000 2.126 5 F HA -0.154 4.375 4.527 0.003 0.000 0.299 5 F C 2.001 177.861 175.800 0.100 0.000 1.096 5 F CA 1.492 59.565 58.000 0.122 0.000 1.255 5 F CB -0.167 38.929 39.000 0.161 0.000 0.997 5 F HN -0.123 nan 8.300 nan 0.000 0.479 6 R N 0.143 120.675 120.500 0.052 0.000 2.096 6 R HA -0.162 4.180 4.340 0.003 0.000 0.235 6 R C 2.400 178.715 176.300 0.025 0.000 1.127 6 R CA 1.493 57.556 56.100 -0.062 0.000 0.968 6 R CB -0.399 29.922 30.300 0.036 0.000 0.861 6 R HN 0.270 nan 8.270 nan 0.000 0.440 7 K N 0.837 121.314 120.400 0.128 0.000 2.057 7 K HA -0.116 4.206 4.320 0.003 0.000 0.206 7 K C 2.083 178.826 176.600 0.238 0.000 1.050 7 K CA 1.370 57.773 56.287 0.193 0.000 0.935 7 K CB 0.040 32.707 32.500 0.277 0.000 0.715 7 K HN 0.100 nan 8.250 nan 0.000 0.439 8 M N 0.515 120.247 119.600 0.219 0.000 2.108 8 M HA -0.185 4.297 4.480 0.003 0.000 0.261 8 M C 2.171 178.555 176.300 0.139 0.000 1.066 8 M CA 1.603 57.032 55.300 0.214 0.000 1.107 8 M CB -0.420 32.224 32.600 0.074 0.000 1.356 8 M HN 0.136 nan 8.290 nan 0.000 0.406 9 I N 0.076 120.639 120.570 -0.011 0.000 2.179 9 I HA -0.278 3.894 4.170 0.003 0.000 0.242 9 I C 2.585 178.728 176.117 0.043 0.000 1.088 9 I CA 1.189 62.457 61.300 -0.053 0.000 1.357 9 I CB -0.466 37.381 38.000 -0.255 0.000 1.051 9 I HN 0.211 nan 8.210 nan 0.000 0.409 10 K N 1.604 122.039 120.400 0.059 0.000 2.032 10 K HA -0.224 4.098 4.320 0.003 0.000 0.209 10 K C 2.038 178.691 176.600 0.087 0.000 1.048 10 K CA 1.709 58.038 56.287 0.071 0.000 0.927 10 K CB -0.136 32.403 32.500 0.065 0.000 0.712 10 K HN -0.111 nan 8.250 nan 0.000 0.441 11 K N -0.526 119.958 120.400 0.140 0.000 2.097 11 K HA 0.009 4.331 4.320 0.003 0.000 0.206 11 K C 1.888 178.587 176.600 0.165 0.000 1.049 11 K CA 1.447 57.819 56.287 0.140 0.000 0.933 11 K CB 0.011 32.675 32.500 0.273 0.000 0.717 11 K HN 0.183 nan 8.250 nan 0.000 0.442 12 M N -0.585 119.134 119.600 0.199 0.000 2.334 12 M HA 0.015 4.497 4.480 0.003 0.000 0.266 12 M C 1.804 178.167 176.300 0.106 0.000 1.082 12 M CA 1.570 56.969 55.300 0.166 0.000 1.141 12 M CB -0.629 32.059 32.600 0.147 0.000 1.380 12 M HN 0.278 nan 8.290 nan 0.000 0.440 13 T N -2.964 111.646 114.554 0.093 0.000 2.990 13 T HA 0.468 4.820 4.350 0.003 0.000 0.250 13 T C 1.047 175.773 174.700 0.044 0.000 1.041 13 T CA 0.487 62.635 62.100 0.080 0.000 1.010 13 T CB 0.233 69.179 68.868 0.130 0.000 1.003 13 T HN 0.494 nan 8.240 nan 0.000 0.499 17 E N 2.297 122.493 120.200 -0.005 0.000 2.223 17 E HA 0.174 4.526 4.350 0.003 0.000 0.282 17 E C -2.084 174.534 176.600 0.030 0.000 1.046 17 E CA -2.126 54.284 56.400 0.017 0.000 0.857 17 E CB 1.048 30.755 29.700 0.011 0.000 1.055 17 E HN 0.156 nan 8.360 nan 0.000 0.409 18 P HA -0.152 nan 4.420 nan 0.000 0.216 18 P C 1.010 178.360 177.300 0.084 0.000 1.153 18 P CA 0.563 63.725 63.100 0.103 0.000 0.848 18 P CB 0.248 31.945 31.700 -0.005 0.000 0.787 19 V N 0.487 120.432 119.914 0.051 0.000 2.214 19 V HA -0.250 3.872 4.120 0.003 0.000 0.245 19 V C 2.580 178.729 176.094 0.093 0.000 1.047 19 V CA 2.562 64.894 62.300 0.053 0.000 0.998 19 V CB -1.727 30.141 31.823 0.074 0.000 0.633 19 V HN -0.009 nan 8.190 nan 0.000 0.446 20 V N -0.601 119.373 119.914 0.100 0.000 2.282 20 V HA -0.249 3.873 4.120 0.003 0.000 0.249 20 V C 2.211 178.363 176.094 0.096 0.000 1.057 20 V CA 2.555 64.932 62.300 0.127 0.000 1.032 20 V CB -1.476 30.391 31.823 0.073 0.000 0.645 20 V HN 0.529 nan 8.190 nan 0.000 0.447 21 S N -1.092 114.581 115.700 -0.046 0.000 2.436 21 S HA 0.059 4.531 4.470 0.003 0.000 0.228 21 S C 1.669 176.053 174.600 -0.361 0.000 1.014 21 S CA 1.508 59.574 58.200 -0.223 0.000 0.950 21 S CB -0.328 62.526 63.200 -0.577 0.000 0.784 21 S HN 0.724 nan 8.310 nan 0.000 0.504 22 Y N 0.060 120.371 120.300 0.019 0.000 2.512 22 Y HA 0.521 5.072 4.550 0.003 0.000 0.268 22 Y C 2.230 178.098 175.900 -0.052 0.000 1.102 22 Y CA -0.447 57.586 58.100 -0.111 0.000 1.261 22 Y CB -0.598 37.586 38.460 -0.461 0.000 1.250 22 Y HN 0.193 nan 8.280 nan 0.000 0.506 23 A N -0.423 122.415 122.820 0.030 0.000 2.125 23 A HA -0.087 4.235 4.320 0.003 0.000 0.219 23 A C 0.898 178.194 177.584 -0.480 0.000 1.156 23 A CA 1.607 53.496 52.037 -0.247 0.000 0.671 23 A CB -0.916 17.806 19.000 -0.463 0.000 0.794 23 A HN 0.417 nan 8.150 nan 0.000 0.459 24 F N -3.736 116.314 119.950 0.167 0.000 2.772 24 F HA 0.279 4.808 4.527 0.003 0.000 0.316 24 F C 0.186 176.089 175.800 0.172 0.000 1.114 24 F CA -1.176 56.912 58.000 0.146 0.000 1.191 24 F CB -0.076 38.983 39.000 0.098 0.000 1.065 24 F HN 0.163 nan 8.300 nan 0.000 0.534 25 Y N 2.045 122.457 120.300 0.187 0.000 2.544 25 Y HA 0.389 4.941 4.550 0.003 0.000 0.330 25 Y C 1.234 177.192 175.900 0.097 0.000 1.136 25 Y CA 0.999 59.171 58.100 0.120 0.000 1.417 25 Y CB -0.091 38.409 38.460 0.068 0.000 1.229 25 Y HN 0.375 nan 8.280 nan 0.000 0.532 26 G N 3.290 112.002 108.800 -0.147 0.000 2.574 26 G HA2 -0.337 3.625 3.960 0.003 0.000 0.282 26 G HA3 -0.337 3.625 3.960 0.003 0.000 0.282 26 G C 0.806 175.722 174.900 0.026 0.000 1.257 26 G CA -0.040 44.910 45.100 -0.250 0.000 0.956 26 G HN 0.859 nan 8.290 nan 0.000 0.560 27 c N -1.091 117.502 118.600 -0.011 0.000 2.673 27 c HA 0.413 4.985 4.570 0.003 0.000 0.264 27 c C 1.869 175.810 174.090 -0.248 0.000 1.304 27 c CA 1.297 57.589 56.329 -0.062 0.000 1.727 27 c CB -1.180 41.255 42.510 -0.125 0.000 1.932 27 c HN 0.487 nan 8.230 nan 0.000 0.563 28 Y N -2.393 117.995 120.300 0.146 0.000 2.423 28 Y HA 0.130 4.682 4.550 0.003 0.000 0.257 28 Y C 2.289 178.307 175.900 0.197 0.000 1.087 28 Y CA 0.005 58.216 58.100 0.185 0.000 1.258 28 Y CB -0.403 38.203 38.460 0.243 0.000 1.237 28 Y HN 0.202 nan 8.280 nan 0.000 0.517 29 c N 0.295 119.096 118.600 0.335 0.000 2.446 29 c HA 0.120 4.691 4.570 0.003 0.000 0.279 29 c C 2.025 176.227 174.090 0.186 0.000 1.366 29 c CA 0.715 57.222 56.329 0.297 0.000 1.763 29 c CB -1.433 41.271 42.510 0.323 0.000 1.929 29 c HN 0.564 nan 8.230 nan 0.000 0.509 30 G N 0.410 109.293 108.800 0.138 0.000 2.570 30 G HA2 0.346 4.308 3.960 0.003 0.000 0.276 30 G HA3 0.346 4.308 3.960 0.003 0.000 0.276 30 G C -0.154 174.793 174.900 0.079 0.000 1.346 30 G CA -0.193 44.938 45.100 0.052 0.000 1.034 30 G HN 0.430 nan 8.290 nan 0.000 0.512 31 S N -0.363 115.372 115.700 0.060 0.000 2.560 31 S HA 0.462 4.934 4.470 0.003 0.000 0.284 31 S C 1.051 175.690 174.600 0.064 0.000 1.327 31 S CA 0.514 58.756 58.200 0.069 0.000 1.055 31 S CB 0.433 63.670 63.200 0.061 0.000 0.868 31 S HN 1.873 nan 8.310 nan 0.000 0.506 32 G N 1.597 110.437 108.800 0.066 0.000 2.562 32 G HA2 0.297 4.259 3.960 0.003 0.000 0.250 32 G HA3 0.297 4.259 3.960 0.003 0.000 0.250 32 G C 0.052 174.969 174.900 0.030 0.000 1.269 32 G CA -0.217 44.912 45.100 0.048 0.000 0.919 32 G HN 1.909 nan 8.290 nan 0.000 0.574 33 G N -3.019 105.731 108.800 -0.084 0.000 2.322 33 G HA2 0.814 4.776 3.960 0.003 0.000 0.289 33 G HA3 0.814 4.776 3.960 0.003 0.000 0.289 33 G C -0.871 173.752 174.900 -0.462 0.000 1.687 33 G CA 1.020 45.852 45.100 -0.447 0.000 0.944 33 G HN 2.850 nan 8.290 nan 0.000 0.718 34 R N -0.589 119.521 120.500 -0.650 0.000 2.734 34 R HA 1.150 5.492 4.340 0.003 0.000 0.271 34 R C 1.070 177.267 176.300 -0.171 0.000 1.021 34 R CA 1.059 57.015 56.100 -0.240 0.000 0.893 34 R CB 0.911 31.157 30.300 -0.091 0.000 1.244 34 R HN 3.002 nan 8.270 nan 0.000 0.464 35 G N 0.629 109.450 108.800 0.035 0.000 2.545 35 G HA2 0.084 4.046 3.960 0.003 0.000 0.216 35 G HA3 0.084 4.046 3.960 0.003 0.000 0.216 35 G C -0.301 174.679 174.900 0.133 0.000 1.314 35 G CA 0.347 45.483 45.100 0.060 0.000 0.906 35 G HN 1.730 nan 8.290 nan 0.000 0.563 36 K N -0.023 120.415 120.400 0.063 0.000 2.208 36 K HA 0.725 5.047 4.320 0.003 0.000 0.247 36 K C -2.901 173.711 176.600 0.019 0.000 0.953 36 K CA -1.811 54.464 56.287 -0.020 0.000 0.837 36 K CB 2.016 34.468 32.500 -0.080 0.000 1.131 36 K HN 0.330 nan 8.250 nan 0.000 0.431 37 P HA -0.073 nan 4.420 nan 0.000 0.260 37 P C -0.266 176.956 177.300 -0.130 0.000 1.172 37 P CA -0.090 62.965 63.100 -0.075 0.000 0.760 37 P CB 0.430 32.009 31.700 -0.202 0.000 0.773 38 K N 2.141 122.405 120.400 -0.228 0.000 2.217 38 K HA -0.026 4.296 4.320 0.003 0.000 0.202 38 K C 0.722 177.131 176.600 -0.318 0.000 1.051 38 K CA 1.380 57.412 56.287 -0.426 0.000 0.952 38 K CB -0.391 31.474 32.500 -1.058 0.000 0.736 38 K HN 0.663 nan 8.250 nan 0.000 0.453 39 D N -3.157 117.135 120.400 -0.180 0.000 2.992 39 D HA 0.191 4.833 4.640 0.003 0.000 0.349 39 D C 0.475 176.788 176.300 0.022 0.000 1.393 39 D CA -0.022 53.960 54.000 -0.030 0.000 0.887 39 D CB -0.016 40.821 40.800 0.062 0.000 1.447 39 D HN -0.177 nan 8.370 nan 0.000 0.524 40 A N -0.306 122.554 122.820 0.067 0.000 1.898 40 A HA 0.032 4.354 4.320 0.003 0.000 0.214 40 A C 1.943 179.586 177.584 0.098 0.000 1.183 40 A CA 2.356 54.435 52.037 0.069 0.000 0.622 40 A CB -1.274 17.770 19.000 0.074 0.000 0.824 40 A HN 0.597 nan 8.150 nan 0.000 0.444 41 T N 0.151 114.778 114.554 0.122 0.000 2.737 41 T HA -0.177 4.175 4.350 0.003 0.000 0.269 41 T C 1.663 176.473 174.700 0.184 0.000 1.040 41 T CA 1.814 63.996 62.100 0.137 0.000 1.142 41 T CB -0.372 68.402 68.868 -0.158 0.000 0.861 41 T HN 0.559 nan 8.240 nan 0.000 0.456 42 D N 0.611 121.120 120.400 0.182 0.000 2.149 42 D HA -0.035 4.607 4.640 0.003 0.000 0.201 42 D C 2.251 178.671 176.300 0.200 0.000 0.972 42 D CA 0.716 54.864 54.000 0.247 0.000 0.835 42 D CB -0.170 40.728 40.800 0.164 0.000 0.966 42 D HN 0.266 nan 8.370 nan 0.000 0.476 43 R N -0.504 120.059 120.500 0.106 0.000 2.120 43 R HA -0.082 4.260 4.340 0.003 0.000 0.234 43 R C 2.162 178.523 176.300 0.102 0.000 1.123 43 R CA 1.328 57.476 56.100 0.081 0.000 0.975 43 R CB -0.415 29.901 30.300 0.026 0.000 0.866 43 R HN 0.230 nan 8.270 nan 0.000 0.446 44 c N -0.388 118.256 118.600 0.073 0.000 2.413 44 c HA -0.155 4.417 4.570 0.003 0.000 0.276 44 c C 2.871 176.949 174.090 -0.021 0.000 1.236 44 c CA 0.564 56.862 56.329 -0.053 0.000 1.735 44 c CB -1.061 41.335 42.510 -0.190 0.000 2.031 44 c HN 0.680 nan 8.230 nan 0.000 0.474 45 c N -0.024 118.683 118.600 0.178 0.000 2.425 45 c HA -0.133 4.439 4.570 0.003 0.000 0.277 45 c C 2.443 176.651 174.090 0.198 0.000 1.280 45 c CA 1.085 57.571 56.329 0.261 0.000 1.744 45 c CB -1.643 41.107 42.510 0.400 0.000 1.989 45 c HN 0.681 nan 8.230 nan 0.000 0.491 46 F N 1.572 121.483 119.950 -0.065 0.000 2.102 46 F HA -0.127 4.401 4.527 0.003 0.000 0.298 46 F C 2.209 177.873 175.800 -0.226 0.000 1.105 46 F CA 1.739 59.524 58.000 -0.359 0.000 1.239 46 F CB -0.609 37.991 39.000 -0.667 0.000 0.991 46 F HN 0.034 nan 8.300 nan 0.000 0.474 47 V N 0.470 120.235 119.914 -0.248 0.000 2.343 47 V HA -0.336 3.786 4.120 0.003 0.000 0.247 47 V C 2.614 178.528 176.094 -0.299 0.000 1.051 47 V CA 2.325 64.437 62.300 -0.313 0.000 1.036 47 V CB -1.100 30.636 31.823 -0.146 0.000 0.654 47 V HN 0.536 nan 8.190 nan 0.000 0.451 48 H N 0.041 118.916 119.070 -0.325 0.000 2.353 48 H HA -0.174 4.384 4.556 0.003 0.000 0.300 48 H C 2.115 177.168 175.328 -0.459 0.000 1.090 48 H CA 1.949 57.743 56.048 -0.424 0.000 1.327 48 H CB 0.062 29.573 29.762 -0.419 0.000 1.383 48 H HN 0.401 nan 8.280 nan 0.000 0.508 49 D N 0.165 120.362 120.400 -0.339 0.000 2.104 49 D HA -0.138 4.504 4.640 0.003 0.000 0.194 49 D C 2.535 178.663 176.300 -0.286 0.000 0.994 49 D CA 1.238 55.082 54.000 -0.260 0.000 0.830 49 D CB -0.748 40.025 40.800 -0.045 0.000 0.959 49 D HN 0.370 nan 8.370 nan 0.000 0.452 50 c N 0.107 118.457 118.600 -0.417 0.000 2.422 50 c HA -0.126 4.445 4.570 0.003 0.000 0.279 50 c C 3.024 176.961 174.090 -0.255 0.000 1.305 50 c CA 0.014 56.121 56.329 -0.370 0.000 1.757 50 c CB -1.015 41.181 42.510 -0.523 0.000 1.962 50 c HN 0.488 nan 8.230 nan 0.000 0.499 51 c N -0.334 118.097 118.600 -0.283 0.000 2.453 51 c HA -0.096 4.476 4.570 0.003 0.000 0.277 51 c C 2.646 176.693 174.090 -0.073 0.000 1.262 51 c CA 0.902 57.108 56.329 -0.204 0.000 1.718 51 c CB -1.412 40.934 42.510 -0.274 0.000 2.031 51 c HN 0.645 nan 8.230 nan 0.000 0.480 52 Y N 0.988 121.070 120.300 -0.364 0.000 2.274 52 Y HA -0.079 4.473 4.550 0.004 0.000 0.290 52 Y C 2.418 178.199 175.900 -0.198 0.000 1.145 52 Y CA 1.698 59.622 58.100 -0.294 0.000 1.203 52 Y CB -1.086 37.174 38.460 -0.333 0.000 0.984 52 Y HN 0.508 nan 8.280 nan 0.000 0.533 53 E N 0.211 120.400 120.200 -0.019 0.000 2.153 53 E HA -0.192 4.160 4.350 0.003 0.000 0.194 53 E C 1.593 178.154 176.600 -0.065 0.000 0.988 53 E CA 1.154 57.523 56.400 -0.051 0.000 0.811 53 E CB 0.013 29.672 29.700 -0.069 0.000 0.746 53 E HN 0.320 nan 8.360 nan 0.000 0.466 54 K N -0.370 119.985 120.400 -0.075 0.000 2.525 54 K HA 0.060 4.382 4.320 0.003 0.000 0.192 54 K C -0.426 176.130 176.600 -0.073 0.000 1.029 54 K CA -0.052 56.191 56.287 -0.074 0.000 1.029 54 K CB 0.746 33.197 32.500 -0.082 0.000 0.814 54 K HN -0.058 nan 8.250 nan 0.000 0.503 55 V N 2.300 122.163 119.914 -0.085 0.000 2.406 55 V HA 0.133 4.255 4.120 0.003 0.000 0.272 55 V C 0.251 176.288 176.094 -0.094 0.000 1.043 55 V CA -0.378 61.863 62.300 -0.099 0.000 0.915 55 V CB 1.052 32.786 31.823 -0.148 0.000 0.988 55 V HN 0.283 nan 8.190 nan 0.000 0.466 68 P HA -0.166 nan 4.420 nan 0.000 0.217 68 P C 0.887 178.001 177.300 -0.311 0.000 1.151 68 P CA 1.412 64.172 63.100 -0.566 0.000 0.849 68 P CB 0.460 31.322 31.700 -1.397 0.000 0.787 69 K N -2.759 117.512 120.400 -0.215 0.000 2.137 69 K HA -0.015 4.307 4.320 0.003 0.000 0.202 69 K C 1.547 178.137 176.600 -0.017 0.000 1.052 69 K CA 1.007 57.241 56.287 -0.088 0.000 0.961 69 K CB -0.449 31.974 32.500 -0.128 0.000 0.741 69 K HN 0.169 nan 8.250 nan 0.000 0.452 70 W N 1.209 122.391 121.300 -0.196 0.000 3.013 70 W HA 0.216 4.878 4.660 0.002 0.000 0.280 70 W C -0.569 176.019 176.519 0.116 0.000 1.249 70 W CA -0.582 56.710 57.345 -0.090 0.000 1.577 70 W CB -0.026 29.428 29.460 -0.010 0.000 1.057 70 W HN -0.140 nan 8.180 nan 0.000 0.613 71 D N 0.796 121.339 120.400 0.239 0.000 2.304 71 D HA 0.096 4.738 4.640 0.003 0.000 0.250 71 D C -0.778 175.610 176.300 0.147 0.000 1.107 71 D CA 0.231 54.339 54.000 0.181 0.000 0.885 71 D CB 1.161 42.030 40.800 0.116 0.000 1.192 71 D HN -0.148 nan 8.370 nan 0.000 0.436 72 D N 1.075 121.520 120.400 0.076 0.000 2.225 72 D HA 0.217 4.859 4.640 0.003 0.000 0.248 72 D C -0.143 176.136 176.300 -0.035 0.000 1.096 72 D CA -0.329 53.623 54.000 -0.081 0.000 0.863 72 D CB 0.532 41.270 40.800 -0.104 0.000 1.156 72 D HN 0.271 nan 8.370 nan 0.000 0.450 73 Y N -0.899 119.479 120.300 0.130 0.000 2.565 73 Y HA 0.643 5.195 4.550 0.003 0.000 0.325 73 Y C 0.258 176.250 175.900 0.153 0.000 1.221 73 Y CA -1.401 56.764 58.100 0.109 0.000 1.316 73 Y CB 0.057 38.563 38.460 0.076 0.000 1.404 73 Y HN 0.040 nan 8.280 nan 0.000 0.527 74 T N 2.623 117.411 114.554 0.391 0.000 2.733 74 T HA 0.429 4.781 4.350 0.003 0.000 0.294 74 T C -1.351 173.575 174.700 0.377 0.000 0.956 74 T CA -0.350 61.917 62.100 0.279 0.000 0.987 74 T CB -0.667 68.289 68.868 0.145 0.000 0.920 74 T HN 0.637 nan 8.240 nan 0.000 0.470 75 Y N 0.745 121.146 120.300 0.168 0.000 2.644 75 Y HA 0.827 5.379 4.550 0.003 0.000 0.338 75 Y C -0.591 175.333 175.900 0.040 0.000 1.119 75 Y CA -1.514 56.632 58.100 0.076 0.000 1.060 75 Y CB 1.131 39.643 38.460 0.087 0.000 1.294 75 Y HN 0.577 nan 8.280 nan 0.000 0.472 76 S N -0.772 114.875 115.700 -0.088 0.000 2.596 76 S HA 0.565 5.037 4.470 0.003 0.000 0.270 76 S C -2.008 172.560 174.600 -0.054 0.000 1.155 76 S CA -0.972 57.148 58.200 -0.133 0.000 0.827 76 S CB 0.896 64.082 63.200 -0.024 0.000 1.130 76 S HN 0.734 nan 8.310 nan 0.000 0.467 77 W N 1.200 122.508 121.300 0.014 0.000 2.315 77 W HA 0.694 5.356 4.660 0.003 0.000 0.316 77 W C 0.286 176.825 176.519 0.033 0.000 1.211 77 W CA 0.063 57.442 57.345 0.058 0.000 1.201 77 W CB 1.088 30.578 29.460 0.049 0.000 1.184 77 W HN 0.728 nan 8.180 nan 0.000 0.544 78 K N 2.995 123.547 120.400 0.253 0.000 2.578 78 K HA 0.281 4.603 4.320 0.003 0.000 0.250 78 K C -0.534 176.164 176.600 0.164 0.000 0.955 78 K CA -0.642 55.739 56.287 0.158 0.000 0.825 78 K CB 0.285 32.839 32.500 0.091 0.000 1.151 78 K HN 0.472 nan 8.250 nan 0.000 0.432 79 N N 3.562 122.346 118.700 0.140 0.000 2.707 79 N HA -0.211 4.531 4.740 0.003 0.000 0.253 79 N C 0.387 175.982 175.510 0.142 0.000 0.998 79 N CA 1.757 54.875 53.050 0.113 0.000 0.751 79 N CB -1.187 37.346 38.487 0.076 0.000 0.920 79 N HN 1.063 nan 8.380 nan 0.000 0.539 80 G N -2.376 106.557 108.800 0.223 0.000 2.160 80 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 80 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 80 G C -0.026 175.076 174.900 0.337 0.000 1.022 80 G CA 0.483 45.745 45.100 0.270 0.000 0.741 80 G HN 0.582 nan 8.290 nan 0.000 0.508 81 T N 0.170 114.923 114.554 0.332 0.000 2.886 81 T HA 0.607 4.959 4.350 0.003 0.000 0.292 81 T C 0.311 175.017 174.700 0.009 0.000 1.012 81 T CA -0.537 61.654 62.100 0.151 0.000 0.982 81 T CB 1.917 70.833 68.868 0.080 0.000 1.018 81 T HN 0.335 nan 8.240 nan 0.000 0.451 82 I N 2.470 122.875 120.570 -0.275 0.000 2.474 82 I HA 0.389 4.561 4.170 0.003 0.000 0.287 82 I C -0.362 175.642 176.117 -0.189 0.000 1.048 82 I CA -0.392 60.628 61.300 -0.467 0.000 1.383 82 I CB 0.903 38.558 38.000 -0.575 0.000 1.412 82 I HN 0.236 nan 8.210 nan 0.000 0.531 83 V N 5.661 125.513 119.914 -0.104 0.000 2.483 83 V HA 0.282 4.404 4.120 0.003 0.000 0.297 83 V C -0.439 175.656 176.094 0.001 0.000 1.027 83 V CA -0.681 61.594 62.300 -0.042 0.000 0.855 83 V CB 1.554 33.373 31.823 -0.007 0.000 0.995 83 V HN 0.817 nan 8.190 nan 0.000 0.424 84 c N 4.141 122.720 118.600 -0.035 0.000 2.388 84 c HA 0.898 5.470 4.570 0.003 0.000 0.362 84 c C 1.203 175.292 174.090 -0.002 0.000 1.266 84 c CA 0.280 56.591 56.329 -0.029 0.000 2.028 84 c CB 0.221 42.645 42.510 -0.143 0.000 2.440 84 c HN 1.137 nan 8.230 nan 0.000 0.547 85 G N 0.746 109.570 108.800 0.039 0.000 3.253 85 G HA2 0.812 4.774 3.960 0.003 0.000 0.175 85 G HA3 0.812 4.774 3.960 0.003 0.000 0.175 85 G C -0.069 174.857 174.900 0.044 0.000 1.098 85 G CA 0.348 45.467 45.100 0.032 0.000 0.790 85 G HN 1.672 nan 8.290 nan 0.000 0.648 89 D N 2.655 123.068 120.400 0.021 0.000 2.396 89 D HA 0.167 4.809 4.640 0.003 0.000 0.225 89 D C -1.046 175.260 176.300 0.009 0.000 1.121 89 D CA -1.543 52.468 54.000 0.017 0.000 0.853 89 D CB 2.235 43.053 40.800 0.030 0.000 1.043 89 D HN -0.079 nan 8.370 nan 0.000 0.500 90 P HA -0.156 nan 4.420 nan 0.000 0.217 90 P C 1.693 178.978 177.300 -0.024 0.000 1.148 90 P CA 0.543 63.634 63.100 -0.016 0.000 0.828 90 P CB 0.193 31.882 31.700 -0.019 0.000 0.783 91 c N 0.325 118.913 118.600 -0.019 0.000 2.453 91 c HA -0.012 4.560 4.570 0.003 0.000 0.277 91 c C 2.721 176.794 174.090 -0.029 0.000 1.262 91 c CA 1.022 57.333 56.329 -0.031 0.000 1.718 91 c CB -1.471 41.022 42.510 -0.028 0.000 2.031 91 c HN 0.157 nan 8.230 nan 0.000 0.480 92 K N 0.483 120.889 120.400 0.009 0.000 2.097 92 K HA -0.187 4.135 4.320 0.003 0.000 0.206 92 K C 2.207 178.812 176.600 0.008 0.000 1.049 92 K CA 1.576 57.899 56.287 0.061 0.000 0.933 92 K CB -0.247 32.325 32.500 0.120 0.000 0.717 92 K HN 0.555 nan 8.250 nan 0.000 0.442 93 K N 1.674 122.057 120.400 -0.029 0.000 2.097 93 K HA -0.161 4.161 4.320 0.003 0.000 0.205 93 K C 1.651 178.163 176.600 -0.147 0.000 1.050 93 K CA 1.376 57.608 56.287 -0.092 0.000 0.938 93 K CB 0.144 32.612 32.500 -0.053 0.000 0.718 93 K HN 0.127 nan 8.250 nan 0.000 0.442 94 E N 0.201 120.336 120.200 -0.109 0.000 2.058 94 E HA -0.197 4.155 4.350 0.003 0.000 0.194 94 E C 2.005 178.518 176.600 -0.145 0.000 0.997 94 E CA 1.662 57.993 56.400 -0.116 0.000 0.801 94 E CB -0.088 29.558 29.700 -0.091 0.000 0.746 94 E HN 0.113 nan 8.360 nan 0.000 0.450 95 V N 1.243 121.071 119.914 -0.144 0.000 2.287 95 V HA -0.342 3.780 4.120 0.003 0.000 0.248 95 V C 2.580 178.498 176.094 -0.293 0.000 1.053 95 V CA 1.793 64.013 62.300 -0.133 0.000 1.027 95 V CB -0.634 31.162 31.823 -0.045 0.000 0.646 95 V HN 0.549 nan 8.190 nan 0.000 0.447 96 c N 0.384 118.567 118.600 -0.694 0.000 2.398 96 c HA -0.187 4.385 4.570 0.003 0.000 0.276 96 c C 2.837 176.599 174.090 -0.547 0.000 1.222 96 c CA 1.547 57.175 56.329 -1.168 0.000 1.746 96 c CB -1.085 40.763 42.510 -1.103 0.000 2.039 96 c HN 0.616 nan 8.230 nan 0.000 0.470 97 E N -0.189 119.805 120.200 -0.343 0.000 2.110 97 E HA -0.168 4.184 4.350 0.003 0.000 0.193 97 E C 2.292 178.778 176.600 -0.189 0.000 0.988 97 E CA 1.582 57.845 56.400 -0.227 0.000 0.804 97 E CB -0.750 28.850 29.700 -0.167 0.000 0.745 97 E HN 0.777 nan 8.360 nan 0.000 0.458 98 c N 1.397 119.899 118.600 -0.163 0.000 2.429 98 c HA -0.132 4.440 4.570 0.003 0.000 0.277 98 c C 2.249 176.261 174.090 -0.130 0.000 1.262 98 c CA 0.722 56.972 56.329 -0.130 0.000 1.733 98 c CB -0.779 41.683 42.510 -0.080 0.000 2.010 98 c HN 0.397 nan 8.230 nan 0.000 0.483 99 D N 0.550 120.842 120.400 -0.181 0.000 2.117 99 D HA -0.119 4.523 4.640 0.003 0.000 0.198 99 D C 2.133 178.398 176.300 -0.059 0.000 0.982 99 D CA 1.013 54.867 54.000 -0.243 0.000 0.828 99 D CB -0.532 40.210 40.800 -0.096 0.000 0.967 99 D HN 0.541 nan 8.370 nan 0.000 0.464 100 K N 0.889 121.200 120.400 -0.149 0.000 2.032 100 K HA -0.142 4.180 4.320 0.003 0.000 0.209 100 K C 2.011 178.531 176.600 -0.134 0.000 1.048 100 K CA 1.481 57.675 56.287 -0.155 0.000 0.927 100 K CB -0.088 32.287 32.500 -0.209 0.000 0.712 100 K HN 0.032 nan 8.250 nan 0.000 0.441 101 A N 0.944 123.675 122.820 -0.147 0.000 1.902 101 A HA -0.088 4.234 4.320 0.003 0.000 0.217 101 A C 2.324 179.782 177.584 -0.209 0.000 1.181 101 A CA 1.896 53.842 52.037 -0.152 0.000 0.623 101 A CB -0.756 18.158 19.000 -0.143 0.000 0.818 101 A HN 0.525 nan 8.150 nan 0.000 0.443 102 A N -0.205 122.461 122.820 -0.257 0.000 1.898 102 A HA 0.232 4.554 4.320 0.003 0.000 0.216 102 A C 2.509 179.715 177.584 -0.630 0.000 1.181 102 A CA 1.871 53.597 52.037 -0.517 0.000 0.620 102 A CB -1.045 17.603 19.000 -0.586 0.000 0.819 102 A HN 1.045 nan 8.150 nan 0.000 0.442 103 A N 0.290 122.972 122.820 -0.230 0.000 1.873 103 A HA -0.189 4.133 4.320 0.003 0.000 0.218 103 A C 2.114 179.632 177.584 -0.110 0.000 1.193 103 A CA 1.781 53.745 52.037 -0.123 0.000 0.629 103 A CB -0.731 18.264 19.000 -0.009 0.000 0.826 103 A HN 0.510 nan 8.150 nan 0.000 0.447 104 I N -1.073 119.431 120.570 -0.109 0.000 2.286 104 I HA -0.294 3.878 4.170 0.003 0.000 0.248 104 I C 2.678 178.743 176.117 -0.087 0.000 1.115 104 I CA 1.260 62.520 61.300 -0.067 0.000 1.392 104 I CB -0.395 37.566 38.000 -0.064 0.000 1.065 104 I HN 0.576 nan 8.210 nan 0.000 0.418 105 c N 0.690 119.176 118.600 -0.191 0.000 2.440 105 c HA -0.166 4.406 4.570 0.003 0.000 0.278 105 c C 2.778 176.809 174.090 -0.098 0.000 1.295 105 c CA 0.500 56.722 56.329 -0.177 0.000 1.738 105 c CB -1.021 41.324 42.510 -0.276 0.000 1.987 105 c HN 0.413 nan 8.230 nan 0.000 0.492 106 F N 1.216 121.093 119.950 -0.122 0.000 2.134 106 F HA -0.010 4.519 4.527 0.003 0.000 0.299 106 F C 2.607 178.381 175.800 -0.044 0.000 1.097 106 F CA 1.341 59.250 58.000 -0.151 0.000 1.264 106 F CB -1.190 37.537 39.000 -0.456 0.000 1.001 106 F HN 0.185 nan 8.300 nan 0.000 0.479 107 R N 1.108 121.691 120.500 0.138 0.000 2.080 107 R HA -0.164 4.178 4.340 0.003 0.000 0.236 107 R C 1.376 177.727 176.300 0.083 0.000 1.137 107 R CA 1.982 58.142 56.100 0.100 0.000 0.943 107 R CB -0.982 29.362 30.300 0.074 0.000 0.846 107 R HN 0.179 nan 8.270 nan 0.000 0.431 108 D N 0.358 120.793 120.400 0.059 0.000 2.403 108 D HA -0.088 4.554 4.640 0.003 0.000 0.227 108 D C 0.403 176.746 176.300 0.072 0.000 0.995 108 D CA 0.741 54.772 54.000 0.052 0.000 0.928 108 D CB -0.102 40.714 40.800 0.027 0.000 0.887 108 D HN 0.293 nan 8.370 nan 0.000 0.529 109 N N -0.248 118.518 118.700 0.109 0.000 2.305 109 N HA 0.122 4.864 4.740 0.003 0.000 0.248 109 N C 1.335 176.949 175.510 0.173 0.000 1.290 109 N CA -0.054 53.073 53.050 0.129 0.000 0.873 109 N CB 1.028 39.596 38.487 0.136 0.000 1.261 109 N HN 0.129 nan 8.380 nan 0.000 0.504 110 L N 1.153 122.468 121.223 0.153 0.000 2.265 110 L HA -0.130 4.212 4.340 0.003 0.000 0.215 110 L C 2.349 179.304 176.870 0.142 0.000 1.117 110 L CA 1.257 56.183 54.840 0.143 0.000 0.782 110 L CB -0.083 42.018 42.059 0.070 0.000 0.914 110 L HN 0.182 nan 8.230 nan 0.000 0.441 111 K N -0.874 119.598 120.400 0.120 0.000 2.366 111 K HA -0.037 4.285 4.320 0.003 0.000 0.198 111 K C 1.262 177.940 176.600 0.130 0.000 1.044 111 K CA 1.434 57.784 56.287 0.106 0.000 0.973 111 K CB -0.282 32.265 32.500 0.078 0.000 0.767 111 K HN 0.284 nan 8.250 nan 0.000 0.475 112 T N -2.719 111.933 114.554 0.164 0.000 3.129 112 T HA 0.048 4.400 4.350 0.003 0.000 0.267 112 T C -0.151 174.699 174.700 0.250 0.000 1.018 112 T CA -0.716 61.489 62.100 0.174 0.000 0.903 112 T CB -0.469 68.488 68.868 0.148 0.000 1.067 112 T HN 0.238 nan 8.240 nan 0.000 0.549 113 Y N 3.200 123.584 120.300 0.140 0.000 2.713 113 Y HA 0.386 4.938 4.550 0.003 0.000 0.341 113 Y C -0.071 175.962 175.900 0.222 0.000 1.167 113 Y CA -0.715 57.499 58.100 0.190 0.000 1.503 113 Y CB 0.116 38.628 38.460 0.087 0.000 1.199 113 Y HN -0.074 nan 8.280 nan 0.000 0.525 114 K N 5.819 126.307 120.400 0.146 0.000 2.253 114 K HA 0.153 4.475 4.320 0.003 0.000 0.277 114 K C 0.679 177.177 176.600 -0.170 0.000 1.053 114 K CA -0.556 55.729 56.287 -0.003 0.000 0.892 114 K CB 1.007 33.409 32.500 -0.164 0.000 1.102 114 K HN 0.538 nan 8.250 nan 0.000 0.469 115 K N 2.234 122.619 120.400 -0.025 0.000 2.218 115 K HA -0.266 4.056 4.320 0.003 0.000 0.205 115 K C 1.337 177.853 176.600 -0.141 0.000 1.046 115 K CA 1.611 57.895 56.287 -0.006 0.000 0.933 115 K CB -0.359 32.181 32.500 0.067 0.000 0.728 115 K HN 0.541 nan 8.250 nan 0.000 0.454 116 R N -0.417 119.927 120.500 -0.261 0.000 2.193 116 R HA -0.094 4.248 4.340 0.003 0.000 0.229 116 R C 0.854 176.960 176.300 -0.323 0.000 1.110 116 R CA 1.215 57.125 56.100 -0.316 0.000 0.988 116 R CB -0.531 29.502 30.300 -0.445 0.000 0.871 116 R HN 0.233 nan 8.270 nan 0.000 0.458 117 Y N -0.051 120.020 120.300 -0.383 0.000 2.485 117 Y HA 0.322 4.874 4.550 0.003 0.000 0.260 117 Y C 1.711 177.185 175.900 -0.710 0.000 1.173 117 Y CA -0.702 57.015 58.100 -0.639 0.000 1.252 117 Y CB -0.033 37.720 38.460 -1.179 0.000 1.123 117 Y HN -0.002 nan 8.280 nan 0.000 0.524 118 M N -0.187 119.242 119.600 -0.285 0.000 2.149 118 M HA -0.103 4.379 4.480 0.003 0.000 0.261 118 M C 0.693 177.045 176.300 0.086 0.000 1.064 118 M CA 1.677 56.936 55.300 -0.068 0.000 1.102 118 M CB 0.224 32.841 32.600 0.029 0.000 1.369 118 M HN 0.196 nan 8.290 nan 0.000 0.408 119 A N -0.874 121.988 122.820 0.070 0.000 3.266 119 A HA 0.259 4.581 4.320 0.003 0.000 0.310 119 A C -1.510 176.131 177.584 0.095 0.000 1.066 119 A CA -0.559 51.529 52.037 0.086 0.000 0.839 119 A CB -0.231 18.732 19.000 -0.062 0.000 1.192 119 A HN 0.360 nan 8.150 nan 0.000 0.496 120 Y N 2.434 122.731 120.300 -0.006 0.000 2.480 120 Y HA 0.431 4.983 4.550 0.003 0.000 0.341 120 Y C -2.235 173.666 175.900 0.002 0.000 1.031 120 Y CA -1.895 56.201 58.100 -0.006 0.000 1.295 120 Y CB 0.490 38.947 38.460 -0.006 0.000 1.162 120 Y HN 0.427 nan 8.280 nan 0.000 0.523 121 P HA -0.060 nan 4.420 nan 0.000 0.260 121 P C -0.329 176.832 177.300 -0.233 0.000 1.185 121 P CA 0.220 63.167 63.100 -0.255 0.000 0.763 121 P CB 0.395 31.924 31.700 -0.284 0.000 0.776 125 L N 2.407 123.538 121.223 -0.153 0.000 2.552 125 L HA 0.314 4.656 4.340 0.003 0.000 0.227 125 L C 0.695 177.605 176.870 0.066 0.000 1.146 125 L CA 0.687 55.448 54.840 -0.132 0.000 0.858 125 L CB -0.410 41.361 42.059 -0.480 0.000 0.969 125 L HN 0.493 nan 8.230 nan 0.000 0.451 126 c N 0.220 118.872 118.600 0.086 0.000 2.514 126 c HA 0.436 5.008 4.570 0.003 0.000 0.392 126 c C 1.327 175.447 174.090 0.049 0.000 1.294 126 c CA -1.247 55.150 56.329 0.113 0.000 1.957 126 c CB -0.108 42.440 42.510 0.062 0.000 2.541 126 c HN 0.578 nan 8.230 nan 0.000 0.569 127 S N 2.834 118.564 115.700 0.049 0.000 2.572 127 S HA 0.050 4.522 4.470 0.003 0.000 0.267 127 S C 1.076 175.690 174.600 0.022 0.000 1.361 127 S CA 0.102 58.321 58.200 0.031 0.000 1.009 127 S CB 0.428 63.645 63.200 0.027 0.000 0.888 127 S HN 0.904 nan 8.310 nan 0.000 0.553 128 S N 0.456 116.167 115.700 0.019 0.000 2.377 128 S HA 0.082 4.554 4.470 0.003 0.000 0.223 128 S C 0.201 174.816 174.600 0.024 0.000 1.030 128 S CA 0.376 58.586 58.200 0.018 0.000 0.970 128 S CB -0.488 62.721 63.200 0.014 0.000 0.830 128 S HN 0.631 nan 8.310 nan 0.000 0.473 129 K N 3.111 123.525 120.400 0.024 0.000 2.263 129 K HA 0.464 4.786 4.320 0.003 0.000 0.282 129 K C -0.510 176.113 176.600 0.039 0.000 1.089 129 K CA -0.005 56.300 56.287 0.029 0.000 0.907 129 K CB 0.950 33.462 32.500 0.020 0.000 1.148 129 K HN 0.156 nan 8.250 nan 0.000 0.470 130 S N 1.957 117.697 115.700 0.066 0.000 2.560 130 S HA -0.011 4.461 4.470 0.003 0.000 0.284 130 S C 0.297 174.948 174.600 0.086 0.000 1.327 130 S CA -0.510 57.761 58.200 0.117 0.000 1.055 130 S CB 0.502 63.803 63.200 0.169 0.000 0.868 130 S HN 0.552 nan 8.310 nan 0.000 0.506 131 E N 1.782 122.003 120.200 0.034 0.000 2.390 131 E HA 0.111 4.463 4.350 0.003 0.000 0.261 131 E C 0.164 176.868 176.600 0.174 0.000 1.076 131 E CA -0.608 55.764 56.400 -0.047 0.000 0.905 131 E CB 0.479 29.918 29.700 -0.435 0.000 0.984 131 E HN 0.537 nan 8.360 nan 0.000 0.427 132 K N 2.254 122.764 120.400 0.183 0.000 2.095 132 K HA 0.280 4.602 4.320 0.003 0.000 0.252 132 K C -0.548 176.217 176.600 0.275 0.000 0.977 132 K CA -0.706 55.708 56.287 0.211 0.000 0.900 132 K CB 1.120 33.679 32.500 0.099 0.000 1.060 132 K HN 0.467 nan 8.250 nan 0.000 0.449 133 c N 0.000 118.658 118.600 0.097 0.000 2.653 133 c HA 0.000 4.572 4.570 0.003 0.000 0.325 133 c CA 0.000 56.287 56.329 -0.071 0.000 1.963 133 c CB 0.000 42.404 42.510 -0.176 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568