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 1avv_1_A DATA FIRST_RESID 74 DATA SEQUENCE VPLRPMTYKA AVDLSHFLKE KGGLEGLIHS QRRQDILDLW IYHTQGYFPD DATA SEQUENCE WQNYTPGPGV RYPLTFGWCY KLVPXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEVLEW RFDSRLAFHH VARELHPEYF 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 74 V HA 0.000 nan 4.120 nan 0.000 0.244 74 V C 0.000 176.013 176.094 -0.135 0.000 1.182 74 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 74 V CB 0.000 31.727 31.823 -0.159 0.000 1.184 75 P HA 0.096 nan 4.420 nan 0.000 0.257 75 P C -0.200 177.040 177.300 -0.101 0.000 1.153 75 P CA 0.110 63.157 63.100 -0.087 0.000 0.762 75 P CB 0.060 31.715 31.700 -0.075 0.000 0.743 76 L N 4.887 126.076 121.223 -0.058 0.000 2.791 76 L HA -0.044 4.296 4.340 0.000 0.000 0.276 76 L C 1.087 177.937 176.870 -0.034 0.000 1.136 76 L CA 0.777 55.609 54.840 -0.014 0.000 1.008 76 L CB -0.588 41.500 42.059 0.048 0.000 1.348 76 L HN 0.359 nan 8.230 nan 0.000 0.476 77 R N 5.877 126.317 120.500 -0.100 0.000 2.608 77 R HA 0.768 5.108 4.340 0.000 0.000 0.255 77 R C -2.490 173.837 176.300 0.046 0.000 1.086 77 R CA -1.765 54.282 56.100 -0.088 0.000 1.125 77 R CB 0.057 30.223 30.300 -0.223 0.000 1.193 77 R HN 0.389 nan 8.270 nan 0.000 0.553 78 P HA 0.198 nan 4.420 nan 0.000 0.290 78 P C -1.181 176.271 177.300 0.253 0.000 1.283 78 P CA -0.821 62.383 63.100 0.174 0.000 0.869 78 P CB 1.352 33.111 31.700 0.099 0.000 1.100 79 M N 2.945 122.619 119.600 0.124 0.000 2.664 79 M HA 0.197 4.677 4.480 0.000 0.000 0.332 79 M C -0.144 176.110 176.300 -0.077 0.000 1.354 79 M CA -0.251 54.961 55.300 -0.148 0.000 1.399 79 M CB -1.190 31.196 32.600 -0.356 0.000 1.224 79 M HN 0.369 nan 8.290 nan 0.000 0.479 80 T N 0.673 115.203 114.554 -0.040 0.000 2.874 80 T HA 0.196 4.546 4.350 0.000 0.000 0.281 80 T C 0.867 175.569 174.700 0.003 0.000 0.994 80 T CA -0.509 61.608 62.100 0.027 0.000 1.015 80 T CB 0.526 69.430 68.868 0.060 0.000 1.028 80 T HN 0.588 nan 8.240 nan 0.000 0.523 81 Y N 1.524 121.788 120.300 -0.059 0.000 2.193 81 Y HA -0.176 4.374 4.550 0.000 0.000 0.285 81 Y C 2.514 178.331 175.900 -0.138 0.000 1.166 81 Y CA 2.233 60.267 58.100 -0.110 0.000 1.181 81 Y CB -0.275 38.128 38.460 -0.095 0.000 0.976 81 Y HN 0.845 nan 8.280 nan 0.000 0.520 82 K N 0.405 120.868 120.400 0.105 0.000 1.987 82 K HA -0.271 4.049 4.320 0.000 0.000 0.216 82 K C 2.323 178.840 176.600 -0.138 0.000 1.051 82 K CA 1.871 58.166 56.287 0.013 0.000 0.942 82 K CB -0.721 31.820 32.500 0.069 0.000 0.722 82 K HN 0.370 nan 8.250 nan 0.000 0.444 83 A N 1.111 123.855 122.820 -0.127 0.000 1.903 83 A HA -0.203 4.117 4.320 0.000 0.000 0.219 83 A C 2.419 179.786 177.584 -0.361 0.000 1.191 83 A CA 2.433 54.336 52.037 -0.223 0.000 0.638 83 A CB -1.184 17.630 19.000 -0.310 0.000 0.823 83 A HN 0.616 nan 8.150 nan 0.000 0.451 84 A N -0.998 121.578 122.820 -0.407 0.000 2.076 84 A HA 0.043 4.363 4.320 0.000 0.000 0.220 84 A C 2.077 179.495 177.584 -0.277 0.000 1.160 84 A CA 2.041 53.871 52.037 -0.346 0.000 0.653 84 A CB -0.597 18.226 19.000 -0.294 0.000 0.801 84 A HN 0.551 nan 8.150 nan 0.000 0.455 85 V N -0.815 118.845 119.914 -0.423 0.000 2.581 85 V HA -0.063 4.057 4.120 0.000 0.000 0.240 85 V C 1.942 177.839 176.094 -0.327 0.000 1.054 85 V CA 1.143 63.130 62.300 -0.522 0.000 1.076 85 V CB -0.864 30.540 31.823 -0.697 0.000 0.748 85 V HN 0.333 nan 8.190 nan 0.000 0.474 86 D N 0.863 121.172 120.400 -0.152 0.000 2.133 86 D HA -0.203 4.437 4.640 0.000 0.000 0.192 86 D C 1.947 178.342 176.300 0.157 0.000 1.001 86 D CA 1.660 55.691 54.000 0.051 0.000 0.844 86 D CB -0.233 40.587 40.800 0.033 0.000 0.944 86 D HN 0.353 nan 8.370 nan 0.000 0.447 87 L N 0.087 121.365 121.223 0.093 0.000 2.095 87 L HA 0.013 4.353 4.340 0.000 0.000 0.204 87 L C 2.199 179.309 176.870 0.401 0.000 1.080 87 L CA 1.500 56.483 54.840 0.239 0.000 0.759 87 L CB -0.815 41.275 42.059 0.051 0.000 0.914 87 L HN -0.137 nan 8.230 nan 0.000 0.439 88 S N -1.522 114.333 115.700 0.258 0.000 2.382 88 S HA -0.213 4.257 4.470 0.000 0.000 0.228 88 S C 1.919 176.730 174.600 0.351 0.000 1.027 88 S CA 1.423 59.756 58.200 0.221 0.000 0.991 88 S CB -0.414 62.672 63.200 -0.190 0.000 0.823 88 S HN 0.715 nan 8.310 nan 0.000 0.469 89 H N -1.230 117.977 119.070 0.229 0.000 2.276 89 H HA -0.062 4.494 4.556 0.000 0.000 0.301 89 H C 1.912 177.359 175.328 0.198 0.000 1.073 89 H CA 1.539 57.702 56.048 0.193 0.000 1.311 89 H CB -0.315 29.527 29.762 0.134 0.000 1.379 89 H HN 0.469 nan 8.280 nan 0.000 0.494 90 F N 1.665 121.786 119.950 0.286 0.000 2.176 90 F HA -0.260 4.267 4.527 0.000 0.000 0.301 90 F C 1.793 177.731 175.800 0.231 0.000 1.071 90 F CA 1.327 59.456 58.000 0.214 0.000 1.289 90 F CB -0.496 38.623 39.000 0.197 0.000 1.028 90 F HN 0.050 nan 8.300 nan 0.000 0.494 91 L N -0.459 120.791 121.223 0.044 0.000 2.395 91 L HA -0.109 4.231 4.340 0.000 0.000 0.218 91 L C 2.447 179.352 176.870 0.059 0.000 1.130 91 L CA 1.093 55.945 54.840 0.020 0.000 0.826 91 L CB -0.554 41.696 42.059 0.317 0.000 0.941 91 L HN 0.126 nan 8.230 nan 0.000 0.451 92 K N 0.671 121.119 120.400 0.081 0.000 2.063 92 K HA -0.058 4.262 4.320 0.000 0.000 0.204 92 K C 1.683 178.211 176.600 -0.119 0.000 1.039 92 K CA 0.671 56.933 56.287 -0.042 0.000 0.957 92 K CB 0.172 32.489 32.500 -0.304 0.000 0.764 92 K HN 0.159 nan 8.250 nan 0.000 0.447 93 E N 0.407 120.535 120.200 -0.120 0.000 2.515 93 E HA -0.096 4.254 4.350 0.000 0.000 0.201 93 E C -0.235 176.297 176.600 -0.114 0.000 1.071 93 E CA 0.763 57.099 56.400 -0.106 0.000 0.880 93 E CB 0.213 29.873 29.700 -0.066 0.000 0.828 93 E HN 0.127 nan 8.360 nan 0.000 0.540 94 K N -0.137 120.141 120.400 -0.203 0.000 3.481 94 K HA 0.308 4.628 4.320 0.000 0.000 0.166 94 K C -0.615 175.838 176.600 -0.245 0.000 1.032 94 K CA -0.291 55.867 56.287 -0.214 0.000 0.776 94 K CB 1.598 33.953 32.500 -0.241 0.000 0.797 94 K HN 0.095 nan 8.250 nan 0.000 0.516 95 G N -0.954 107.749 108.800 -0.163 0.000 2.404 95 G HA2 0.318 4.278 3.960 0.000 0.000 0.298 95 G HA3 0.318 4.278 3.960 0.000 0.000 0.298 95 G C -0.404 174.443 174.900 -0.087 0.000 1.577 95 G CA -0.679 44.338 45.100 -0.139 0.000 0.847 95 G HN 0.111 nan 8.290 nan 0.000 0.598 96 G N -0.066 108.679 108.800 -0.091 0.000 3.639 96 G HA2 0.414 4.374 3.960 0.000 0.000 0.279 96 G HA3 0.414 4.374 3.960 0.000 0.000 0.279 96 G C 1.112 175.971 174.900 -0.067 0.000 1.312 96 G CA 0.261 45.325 45.100 -0.061 0.000 1.355 96 G HN 0.658 nan 8.290 nan 0.000 0.595 97 L N 0.054 121.229 121.223 -0.080 0.000 2.240 97 L HA 0.244 4.584 4.340 0.000 0.000 0.211 97 L C 1.349 178.265 176.870 0.076 0.000 1.106 97 L CA 0.531 55.276 54.840 -0.158 0.000 0.793 97 L CB -0.061 41.792 42.059 -0.343 0.000 0.927 97 L HN 0.256 nan 8.230 nan 0.000 0.446 98 E N -0.050 120.260 120.200 0.183 0.000 2.341 98 E HA 0.355 4.705 4.350 0.000 0.000 0.256 98 E C 1.118 177.830 176.600 0.187 0.000 1.125 98 E CA 0.889 57.451 56.400 0.270 0.000 0.939 98 E CB -0.492 29.320 29.700 0.188 0.000 0.991 98 E HN 0.448 nan 8.360 nan 0.000 0.458 99 G N 4.350 113.294 108.800 0.240 0.000 2.490 99 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 99 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 99 G C 0.346 175.362 174.900 0.193 0.000 1.151 99 G CA -0.201 45.006 45.100 0.177 0.000 0.684 99 G HN 0.704 nan 8.290 nan 0.000 0.518 100 L N 2.356 123.688 121.223 0.181 0.000 2.795 100 L HA 0.084 4.424 4.340 0.000 0.000 0.290 100 L C 0.730 177.785 176.870 0.308 0.000 1.206 100 L CA -0.198 54.746 54.840 0.175 0.000 0.919 100 L CB -0.000 42.102 42.059 0.071 0.000 1.227 100 L HN 0.360 nan 8.230 nan 0.000 0.483 101 I N 5.300 125.996 120.570 0.210 0.000 2.880 101 I HA -0.076 4.094 4.170 0.000 0.000 0.296 101 I C 0.783 177.102 176.117 0.338 0.000 1.220 101 I CA 0.615 62.040 61.300 0.207 0.000 1.435 101 I CB -0.100 37.968 38.000 0.112 0.000 1.339 101 I HN 0.489 nan 8.210 nan 0.000 0.583 102 H N 5.581 124.720 119.070 0.116 0.000 2.473 102 H HA 0.611 5.167 4.556 0.000 0.000 0.327 102 H C -0.754 174.578 175.328 0.007 0.000 1.105 102 H CA -0.330 55.727 56.048 0.014 0.000 1.280 102 H CB 1.342 30.737 29.762 -0.612 0.000 1.450 102 H HN 0.712 nan 8.280 nan 0.000 0.492 103 S N 3.273 118.636 115.700 -0.562 0.000 2.546 103 S HA 0.069 4.539 4.470 0.000 0.000 0.274 103 S C 0.698 174.953 174.600 -0.575 0.000 1.121 103 S CA -0.952 57.010 58.200 -0.397 0.000 0.887 103 S CB 2.460 65.586 63.200 -0.123 0.000 1.094 103 S HN 0.662 nan 8.310 nan 0.000 0.474 104 Q N 1.514 121.145 119.800 -0.283 0.000 2.061 104 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 104 Q C 2.067 178.022 176.000 -0.076 0.000 0.984 104 Q CA 2.284 58.011 55.803 -0.128 0.000 0.846 104 Q CB -0.342 28.375 28.738 -0.035 0.000 0.902 104 Q HN 0.780 nan 8.270 nan 0.000 0.421 105 R N 0.038 120.499 120.500 -0.065 0.000 2.105 105 R HA -0.028 4.312 4.340 0.000 0.000 0.239 105 R C 2.106 178.392 176.300 -0.022 0.000 1.135 105 R CA 1.879 57.958 56.100 -0.034 0.000 0.967 105 R CB -0.318 29.964 30.300 -0.031 0.000 0.861 105 R HN 0.279 nan 8.270 nan 0.000 0.442 106 R N -0.359 120.126 120.500 -0.025 0.000 2.075 106 R HA -0.105 4.235 4.340 0.000 0.000 0.232 106 R C 2.348 178.673 176.300 0.041 0.000 1.126 106 R CA 1.703 57.798 56.100 -0.008 0.000 0.963 106 R CB -0.238 30.065 30.300 0.004 0.000 0.858 106 R HN 0.422 nan 8.270 nan 0.000 0.435 107 Q N 0.650 120.561 119.800 0.185 0.000 2.096 107 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 107 Q C 1.070 177.130 176.000 0.100 0.000 0.982 107 Q CA 2.043 58.027 55.803 0.302 0.000 0.850 107 Q CB 0.064 29.011 28.738 0.349 0.000 0.901 107 Q HN 0.245 nan 8.270 nan 0.000 0.422 108 D N 0.222 120.646 120.400 0.040 0.000 2.149 108 D HA -0.160 4.480 4.640 0.000 0.000 0.198 108 D C 1.707 178.033 176.300 0.042 0.000 0.990 108 D CA 0.962 54.967 54.000 0.008 0.000 0.839 108 D CB -0.080 40.717 40.800 -0.005 0.000 0.948 108 D HN 0.349 nan 8.370 nan 0.000 0.460 109 I N 0.238 120.833 120.570 0.042 0.000 2.617 109 I HA -0.085 4.085 4.170 0.000 0.000 0.256 109 I C 2.227 178.428 176.117 0.140 0.000 1.167 109 I CA 0.362 61.703 61.300 0.068 0.000 1.469 109 I CB -0.956 37.050 38.000 0.011 0.000 1.098 109 I HN 0.030 nan 8.210 nan 0.000 0.436 110 L N 1.325 122.611 121.223 0.105 0.000 2.007 110 L HA -0.134 4.206 4.340 0.000 0.000 0.205 110 L C 2.194 179.236 176.870 0.288 0.000 1.073 110 L CA 1.992 56.950 54.840 0.197 0.000 0.744 110 L CB -0.839 41.252 42.059 0.053 0.000 0.898 110 L HN 0.120 nan 8.230 nan 0.000 0.435 111 D N -0.327 120.149 120.400 0.128 0.000 2.116 111 D HA -0.210 4.430 4.640 0.000 0.000 0.193 111 D C 2.227 178.628 176.300 0.168 0.000 0.998 111 D CA 1.438 55.470 54.000 0.054 0.000 0.836 111 D CB -0.036 40.669 40.800 -0.157 0.000 0.951 111 D HN 0.213 nan 8.370 nan 0.000 0.449 112 L N -0.079 121.254 121.223 0.184 0.000 2.083 112 L HA -0.160 4.180 4.340 0.000 0.000 0.209 112 L C 2.206 179.346 176.870 0.449 0.000 1.083 112 L CA 1.160 56.184 54.840 0.305 0.000 0.752 112 L CB -1.312 40.900 42.059 0.255 0.000 0.899 112 L HN 0.282 nan 8.230 nan 0.000 0.433 113 W N 1.077 122.502 121.300 0.207 0.000 2.353 113 W HA -0.223 4.437 4.660 0.000 0.000 0.319 113 W C 2.501 179.160 176.519 0.234 0.000 1.207 113 W CA 1.708 59.168 57.345 0.193 0.000 1.291 113 W CB -0.661 28.874 29.460 0.124 0.000 1.159 113 W HN 0.048 nan 8.180 nan 0.000 0.478 114 I N -0.182 120.414 120.570 0.043 0.000 2.113 114 I HA -0.414 3.756 4.170 0.000 0.000 0.242 114 I C 2.520 178.652 176.117 0.025 0.000 1.064 114 I CA 2.213 63.437 61.300 -0.127 0.000 1.320 114 I CB -1.291 36.854 38.000 0.242 0.000 1.028 114 I HN 0.099 nan 8.210 nan 0.000 0.406 115 Y N 1.227 121.551 120.300 0.041 0.000 2.181 115 Y HA -0.351 4.199 4.550 0.000 0.000 0.284 115 Y C 2.454 178.256 175.900 -0.164 0.000 1.179 115 Y CA 2.060 60.142 58.100 -0.030 0.000 1.179 115 Y CB -0.740 37.678 38.460 -0.070 0.000 0.973 115 Y HN 0.269 nan 8.280 nan 0.000 0.519 116 H N -1.522 117.435 119.070 -0.188 0.000 2.329 116 H HA -0.012 4.544 4.556 0.000 0.000 0.306 116 H C 2.215 177.379 175.328 -0.273 0.000 1.062 116 H CA 1.832 57.699 56.048 -0.302 0.000 1.364 116 H CB -0.289 29.378 29.762 -0.157 0.000 1.409 116 H HN 0.217 nan 8.280 nan 0.000 0.519 117 T N 0.286 114.699 114.554 -0.234 0.000 2.520 117 T HA -0.215 4.135 4.350 0.000 0.000 0.258 117 T C 1.875 176.408 174.700 -0.279 0.000 1.125 117 T CA 1.723 63.617 62.100 -0.343 0.000 1.206 117 T CB -0.355 68.029 68.868 -0.806 0.000 0.864 117 T HN 0.328 nan 8.240 nan 0.000 0.400 118 Q N -0.266 119.361 119.800 -0.289 0.000 2.245 118 Q HA 0.199 4.539 4.340 0.000 0.000 0.201 118 Q C 1.554 177.316 176.000 -0.397 0.000 0.955 118 Q CA 0.801 56.454 55.803 -0.251 0.000 0.870 118 Q CB 0.219 28.932 28.738 -0.043 0.000 0.945 118 Q HN 0.758 nan 8.270 nan 0.000 0.461 119 G N -0.839 107.773 108.800 -0.313 0.000 2.148 119 G HA2 -0.228 3.732 3.960 0.000 0.000 0.203 119 G HA3 -0.228 3.732 3.960 0.000 0.000 0.203 119 G C -0.678 174.107 174.900 -0.192 0.000 0.993 119 G CA -0.439 44.471 45.100 -0.317 0.000 0.661 119 G HN 0.229 nan 8.290 nan 0.000 0.518 120 Y N 0.076 120.459 120.300 0.140 0.000 2.365 120 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 120 Y C 0.817 176.923 175.900 0.343 0.000 1.016 120 Y CA -1.392 56.815 58.100 0.177 0.000 1.196 120 Y CB 0.473 38.910 38.460 -0.038 0.000 1.167 120 Y HN 0.168 nan 8.280 nan 0.000 0.509 121 F N 7.464 127.578 119.950 0.273 0.000 2.569 121 F HA 0.073 4.600 4.527 0.000 0.000 0.395 121 F C -1.615 174.190 175.800 0.009 0.000 1.028 121 F CA -2.499 55.460 58.000 -0.068 0.000 1.158 121 F CB 0.570 39.555 39.000 -0.025 0.000 1.023 121 F HN 0.355 nan 8.300 nan 0.000 0.547 122 P HA -0.017 nan 4.420 nan 0.000 0.238 122 P C -0.795 176.196 177.300 -0.516 0.000 1.679 122 P CA 0.428 63.203 63.100 -0.540 0.000 1.080 122 P CB -0.218 31.111 31.700 -0.618 0.000 1.961 123 D N -0.106 120.152 120.400 -0.236 0.000 2.640 123 D HA -0.024 4.616 4.640 0.000 0.000 0.282 123 D C 0.869 177.141 176.300 -0.047 0.000 1.558 123 D CA -0.349 53.574 54.000 -0.127 0.000 0.820 123 D CB -0.944 39.920 40.800 0.107 0.000 1.243 123 D HN 0.346 nan 8.370 nan 0.000 0.456 124 W N 0.205 121.449 121.300 -0.093 0.000 2.762 124 W HA 0.291 4.951 4.660 0.000 0.000 0.265 124 W C 0.666 177.051 176.519 -0.224 0.000 1.263 124 W CA -0.248 57.029 57.345 -0.113 0.000 1.411 124 W CB -0.313 29.078 29.460 -0.115 0.000 1.065 124 W HN -0.059 nan 8.180 nan 0.000 0.609 125 Q N 2.973 122.016 119.800 -1.261 0.000 3.141 125 Q HA 0.042 4.382 4.340 0.000 0.000 0.304 125 Q C -0.423 175.172 176.000 -0.675 0.000 1.305 125 Q CA 0.118 55.165 55.803 -1.260 0.000 0.929 125 Q CB -0.554 27.177 28.738 -1.678 0.000 1.701 125 Q HN 0.111 nan 8.270 nan 0.000 0.483 126 N N 0.891 119.321 118.700 -0.450 0.000 2.473 126 N HA 0.237 4.977 4.740 0.000 0.000 0.291 126 N C -1.079 174.204 175.510 -0.377 0.000 1.083 126 N CA -0.103 52.788 53.050 -0.266 0.000 0.951 126 N CB 0.876 39.299 38.487 -0.106 0.000 1.164 126 N HN 0.139 nan 8.380 nan 0.000 0.480 127 Y N -0.539 119.735 120.300 -0.044 0.000 2.602 127 Y HA 0.292 4.842 4.550 0.000 0.000 0.330 127 Y C 1.295 177.145 175.900 -0.084 0.000 1.114 127 Y CA -0.902 57.175 58.100 -0.038 0.000 1.182 127 Y CB 0.812 39.200 38.460 -0.121 0.000 1.305 127 Y HN 0.418 nan 8.280 nan 0.000 0.502 128 T N 0.428 114.997 114.554 0.025 0.000 2.856 128 T HA 0.278 4.628 4.350 0.000 0.000 0.306 128 T C -2.492 172.109 174.700 -0.165 0.000 1.062 128 T CA -1.497 60.465 62.100 -0.230 0.000 1.083 128 T CB 0.687 69.347 68.868 -0.346 0.000 0.984 128 T HN 0.332 nan 8.240 nan 0.000 0.542 129 P HA 0.311 nan 4.420 nan 0.000 0.274 129 P C 0.560 177.824 177.300 -0.061 0.000 1.231 129 P CA -0.324 62.734 63.100 -0.069 0.000 0.790 129 P CB 0.699 32.410 31.700 0.018 0.000 0.951 130 G N 2.471 111.245 108.800 -0.044 0.000 2.494 130 G HA2 0.434 4.394 3.960 0.000 0.000 0.270 130 G HA3 0.434 4.394 3.960 0.000 0.000 0.270 130 G C -2.086 172.818 174.900 0.007 0.000 1.423 130 G CA -0.802 44.275 45.100 -0.038 0.000 1.055 130 G HN 0.384 nan 8.290 nan 0.000 0.536 131 P HA 0.504 nan 4.420 nan 0.000 0.275 131 P C 0.714 177.988 177.300 -0.044 0.000 1.266 131 P CA 0.860 63.943 63.100 -0.028 0.000 0.793 131 P CB 0.545 32.236 31.700 -0.016 0.000 1.074 132 G N -1.487 107.273 108.800 -0.066 0.000 2.503 132 G HA2 -0.165 3.795 3.960 0.000 0.000 0.235 132 G HA3 -0.165 3.795 3.960 0.000 0.000 0.235 132 G C -0.722 174.081 174.900 -0.162 0.000 1.179 132 G CA -0.288 44.760 45.100 -0.087 0.000 0.944 132 G HN 0.579 nan 8.290 nan 0.000 0.580 133 V N 1.494 121.268 119.914 -0.232 0.000 2.567 133 V HA 0.659 4.779 4.120 0.000 0.000 0.289 133 V C 0.430 176.185 176.094 -0.564 0.000 1.049 133 V CA -0.231 61.808 62.300 -0.435 0.000 0.969 133 V CB 1.482 32.948 31.823 -0.595 0.000 0.995 133 V HN 0.643 nan 8.190 nan 0.000 0.471 134 R N 3.436 123.633 120.500 -0.505 0.000 2.233 134 R HA 0.429 4.769 4.340 0.000 0.000 0.334 134 R C -1.161 175.020 176.300 -0.198 0.000 1.037 134 R CA -0.464 55.434 56.100 -0.337 0.000 0.920 134 R CB -0.002 30.102 30.300 -0.326 0.000 1.137 134 R HN 0.527 nan 8.270 nan 0.000 0.492 135 Y N 4.041 124.403 120.300 0.103 0.000 2.335 135 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 135 Y C -1.593 174.437 175.900 0.218 0.000 1.094 135 Y CA -2.661 55.523 58.100 0.140 0.000 1.253 135 Y CB 0.470 38.945 38.460 0.025 0.000 1.203 135 Y HN 0.459 nan 8.280 nan 0.000 0.508 136 P HA -0.007 nan 4.420 nan 0.000 0.268 136 P C 0.468 177.939 177.300 0.285 0.000 1.205 136 P CA 0.045 63.283 63.100 0.230 0.000 0.771 136 P CB 1.177 33.183 31.700 0.511 0.000 0.858 137 L N 1.356 122.709 121.223 0.217 0.000 2.291 137 L HA 0.001 4.341 4.340 0.000 0.000 0.214 137 L C 1.005 178.257 176.870 0.637 0.000 1.120 137 L CA 1.474 56.572 54.840 0.430 0.000 0.799 137 L CB -0.810 41.372 42.059 0.204 0.000 0.925 137 L HN 0.359 nan 8.230 nan 0.000 0.446 138 T N 1.073 115.908 114.554 0.469 0.000 2.728 138 T HA 0.176 4.526 4.350 0.000 0.000 0.296 138 T C -0.265 174.725 174.700 0.484 0.000 0.940 138 T CA -0.344 62.024 62.100 0.448 0.000 1.013 138 T CB 0.536 69.623 68.868 0.364 0.000 0.912 138 T HN -0.122 nan 8.240 nan 0.000 0.484 139 F N 3.132 123.178 119.950 0.159 0.000 2.495 139 F HA 0.499 5.026 4.527 0.000 0.000 0.365 139 F C 1.277 177.125 175.800 0.081 0.000 1.090 139 F CA 0.523 58.544 58.000 0.035 0.000 1.235 139 F CB 0.095 38.862 39.000 -0.388 0.000 1.119 139 F HN 0.763 nan 8.300 nan 0.000 0.562 140 G N 5.023 113.586 108.800 -0.395 0.000 2.491 140 G HA2 -0.261 3.699 3.960 0.000 0.000 0.203 140 G HA3 -0.261 3.699 3.960 0.000 0.000 0.203 140 G C -0.013 174.616 174.900 -0.451 0.000 1.052 140 G CA -0.133 44.460 45.100 -0.845 0.000 0.675 140 G HN 0.780 nan 8.290 nan 0.000 0.504 141 W N 3.180 124.331 121.300 -0.248 0.000 2.565 141 W HA 0.450 5.110 4.660 0.000 0.000 0.325 141 W C -0.399 176.080 176.519 -0.066 0.000 1.408 141 W CA 0.193 57.497 57.345 -0.067 0.000 1.350 141 W CB 0.367 29.919 29.460 0.154 0.000 1.426 141 W HN 0.329 nan 8.180 nan 0.000 0.538 142 C N 7.556 126.363 119.300 -0.821 0.000 2.364 142 C HA 0.352 4.812 4.460 0.000 0.000 0.405 142 C C -1.067 173.200 174.990 -1.205 0.000 1.122 142 C CA -0.342 58.107 59.018 -0.947 0.000 1.601 142 C CB -1.998 25.042 27.740 -1.167 0.000 1.601 142 C HN 0.482 nan 8.230 nan 0.000 0.509 143 Y N 1.356 121.195 120.300 -0.767 0.000 2.348 143 Y HA 0.399 4.949 4.550 0.000 0.000 0.321 143 Y C 0.081 176.051 175.900 0.116 0.000 1.163 143 Y CA -0.806 57.121 58.100 -0.288 0.000 1.070 143 Y CB 1.366 39.778 38.460 -0.079 0.000 1.250 143 Y HN 0.461 nan 8.280 nan 0.000 0.425 144 K N 2.599 123.137 120.400 0.230 0.000 2.303 144 K HA 0.876 5.196 4.320 0.000 0.000 0.233 144 K C -1.462 175.088 176.600 -0.083 0.000 1.046 144 K CA -1.030 55.358 56.287 0.168 0.000 0.895 144 K CB 2.046 34.603 32.500 0.095 0.000 1.220 144 K HN 0.531 nan 8.250 nan 0.000 0.470 145 L N 2.032 123.048 121.223 -0.345 0.000 2.316 145 L HA 0.394 4.734 4.340 0.000 0.000 0.280 145 L C -0.436 176.234 176.870 -0.333 0.000 1.006 145 L CA -1.158 53.387 54.840 -0.492 0.000 0.836 145 L CB 1.670 43.187 42.059 -0.905 0.000 1.221 145 L HN 0.559 nan 8.230 nan 0.000 0.418 146 V N 2.135 121.927 119.914 -0.203 0.000 2.769 146 V HA 0.750 4.870 4.120 0.000 0.000 0.312 146 V C -2.645 173.383 176.094 -0.111 0.000 1.058 146 V CA -1.997 60.216 62.300 -0.144 0.000 0.952 146 V CB 2.009 33.792 31.823 -0.067 0.000 1.019 146 V HN 0.435 nan 8.190 nan 0.000 0.445 180 V N 3.776 123.674 119.914 -0.026 0.000 2.508 180 V HA 0.291 4.411 4.120 0.000 0.000 0.281 180 V C 0.288 176.360 176.094 -0.038 0.000 1.041 180 V CA 0.195 62.485 62.300 -0.017 0.000 1.016 180 V CB 0.345 32.167 31.823 -0.002 0.000 0.984 180 V HN 0.416 nan 8.190 nan 0.000 0.478 181 L N 4.809 126.004 121.223 -0.047 0.000 2.323 181 L HA 0.708 5.048 4.340 0.000 0.000 0.265 181 L C -0.261 176.579 176.870 -0.050 0.000 1.012 181 L CA -0.679 54.097 54.840 -0.108 0.000 0.820 181 L CB 2.192 44.093 42.059 -0.262 0.000 1.334 181 L HN 0.538 nan 8.230 nan 0.000 0.427 182 E N -0.096 120.068 120.200 -0.060 0.000 2.299 182 E HA 0.284 4.634 4.350 0.000 0.000 0.265 182 E C -1.488 175.149 176.600 0.062 0.000 0.911 182 E CA -0.612 55.829 56.400 0.069 0.000 0.789 182 E CB 2.088 31.848 29.700 0.100 0.000 1.246 182 E HN 0.397 nan 8.360 nan 0.000 0.427 183 W N 3.279 124.633 121.300 0.090 0.000 2.290 183 W HA 0.169 4.829 4.660 0.000 0.000 0.408 183 W C -0.385 176.303 176.519 0.282 0.000 0.966 183 W CA -0.236 57.204 57.345 0.158 0.000 1.579 183 W CB 0.269 29.797 29.460 0.113 0.000 1.662 183 W HN 0.167 nan 8.180 nan 0.000 0.341 184 R N 3.353 124.080 120.500 0.379 0.000 2.207 184 R HA 0.154 4.494 4.340 0.000 0.000 0.334 184 R C -0.161 176.310 176.300 0.285 0.000 1.013 184 R CA -0.801 55.484 56.100 0.310 0.000 0.858 184 R CB 0.841 31.230 30.300 0.147 0.000 1.094 184 R HN 0.213 nan 8.270 nan 0.000 0.457 185 F N 2.306 122.262 119.950 0.011 0.000 2.485 185 F HA 0.074 4.602 4.527 0.000 0.000 0.327 185 F C 0.246 175.910 175.800 -0.226 0.000 1.203 185 F CA 0.638 58.358 58.000 -0.467 0.000 1.295 185 F CB 0.651 39.322 39.000 -0.548 0.000 1.191 185 F HN 0.446 nan 8.300 nan 0.000 0.588 186 D N 1.054 121.032 120.400 -0.703 0.000 2.115 186 D HA 0.051 4.691 4.640 0.000 0.000 0.161 186 D C -0.353 175.629 176.300 -0.530 0.000 1.181 186 D CA 0.168 54.012 54.000 -0.261 0.000 0.868 186 D CB 0.492 41.217 40.800 -0.125 0.000 2.440 186 D HN 0.440 nan 8.370 nan 0.000 0.502 187 S N 2.993 118.579 115.700 -0.191 0.000 2.603 187 S HA -0.009 4.461 4.470 0.000 0.000 0.220 187 S C 1.597 176.094 174.600 -0.172 0.000 0.967 187 S CA -0.022 58.049 58.200 -0.214 0.000 0.920 187 S CB 0.062 63.328 63.200 0.110 0.000 0.773 187 S HN 0.480 nan 8.310 nan 0.000 0.529 188 R N 0.751 121.244 120.500 -0.012 0.000 2.323 188 R HA 0.293 4.633 4.340 0.000 0.000 0.198 188 R C 1.380 177.723 176.300 0.071 0.000 0.988 188 R CA 0.270 56.453 56.100 0.137 0.000 1.041 188 R CB -0.318 30.084 30.300 0.169 0.000 0.926 188 R HN 0.442 nan 8.270 nan 0.000 0.476 189 L N -0.757 120.393 121.223 -0.122 0.000 2.375 189 L HA 0.132 4.472 4.340 0.000 0.000 0.215 189 L C 2.017 178.778 176.870 -0.182 0.000 1.108 189 L CA 0.534 55.318 54.840 -0.095 0.000 0.830 189 L CB -0.074 41.862 42.059 -0.206 0.000 0.959 189 L HN 0.235 nan 8.230 nan 0.000 0.457 190 A N -0.923 121.570 122.820 -0.544 0.000 2.206 190 A HA -0.005 4.315 4.320 0.000 0.000 0.211 190 A C 1.433 178.550 177.584 -0.779 0.000 1.158 190 A CA 0.934 52.453 52.037 -0.862 0.000 0.761 190 A CB -0.198 18.137 19.000 -1.108 0.000 0.801 190 A HN 0.372 nan 8.150 nan 0.000 0.473 191 F N -2.508 117.541 119.950 0.166 0.000 2.729 191 F HA 0.252 4.779 4.527 0.000 0.000 0.304 191 F C 0.945 177.104 175.800 0.598 0.000 1.008 191 F CA -0.540 57.669 58.000 0.348 0.000 1.188 191 F CB -0.093 39.013 39.000 0.176 0.000 0.980 191 F HN 0.302 nan 8.300 nan 0.000 0.627 192 H N 0.960 120.326 119.070 0.494 0.000 2.597 192 H HA 0.177 4.733 4.556 0.000 0.000 0.303 192 H C -0.290 175.204 175.328 0.277 0.000 1.057 192 H CA -0.251 55.963 56.048 0.277 0.000 1.261 192 H CB 0.329 30.157 29.762 0.109 0.000 1.397 192 H HN 0.144 nan 8.280 nan 0.000 0.461 193 H N 6.641 125.655 119.070 -0.094 0.000 3.045 193 H HA 0.031 4.587 4.556 0.000 0.000 0.254 193 H C 0.842 175.908 175.328 -0.437 0.000 1.747 193 H CA -0.566 55.222 56.048 -0.434 0.000 1.444 193 H CB 0.270 29.440 29.762 -0.986 0.000 1.778 193 H HN 0.526 nan 8.280 nan 0.000 0.544 194 V N 3.450 123.013 119.914 -0.586 0.000 2.219 194 V HA -0.350 3.770 4.120 0.000 0.000 0.248 194 V C 2.756 178.523 176.094 -0.545 0.000 1.053 194 V CA 2.005 63.813 62.300 -0.820 0.000 1.009 194 V CB -1.173 30.033 31.823 -1.028 0.000 0.636 194 V HN 0.789 nan 8.190 nan 0.000 0.445 195 A N 0.011 122.603 122.820 -0.381 0.000 2.009 195 A HA -0.359 3.961 4.320 0.000 0.000 0.222 195 A C 2.421 179.847 177.584 -0.263 0.000 1.175 195 A CA 2.695 54.631 52.037 -0.168 0.000 0.651 195 A CB -0.720 18.287 19.000 0.011 0.000 0.815 195 A HN 0.577 nan 8.150 nan 0.000 0.459 196 R N -0.536 119.453 120.500 -0.852 0.000 2.119 196 R HA -0.073 4.267 4.340 0.000 0.000 0.222 196 R C 2.108 178.222 176.300 -0.310 0.000 1.088 196 R CA 1.366 57.008 56.100 -0.764 0.000 0.984 196 R CB -0.236 29.391 30.300 -1.122 0.000 0.884 196 R HN 0.705 nan 8.270 nan 0.000 0.447 197 E N 0.481 120.492 120.200 -0.316 0.000 2.051 197 E HA -0.196 4.154 4.350 0.000 0.000 0.192 197 E C 1.829 178.354 176.600 -0.125 0.000 0.991 197 E CA 1.539 57.833 56.400 -0.177 0.000 0.799 197 E CB -0.039 29.560 29.700 -0.168 0.000 0.748 197 E HN 0.376 nan 8.360 nan 0.000 0.449 198 L N -0.288 120.857 121.223 -0.131 0.000 2.007 198 L HA -0.070 4.270 4.340 0.000 0.000 0.205 198 L C 1.200 177.921 176.870 -0.249 0.000 1.073 198 L CA 0.850 55.598 54.840 -0.154 0.000 0.744 198 L CB -0.333 41.687 42.059 -0.064 0.000 0.898 198 L HN 0.205 nan 8.230 nan 0.000 0.435 199 H N 0.038 119.056 119.070 -0.086 0.000 2.556 199 H HA 0.181 4.737 4.556 0.000 0.000 0.240 199 H C -1.765 173.654 175.328 0.152 0.000 1.543 199 H CA -1.560 54.449 56.048 -0.066 0.000 1.287 199 H CB 0.741 30.180 29.762 -0.537 0.000 1.529 199 H HN 0.075 nan 8.280 nan 0.000 0.553 200 P HA -0.105 nan 4.420 nan 0.000 0.223 200 P C 1.151 178.644 177.300 0.322 0.000 1.151 200 P CA 0.857 64.108 63.100 0.251 0.000 0.787 200 P CB 0.524 32.294 31.700 0.118 0.000 0.788 201 E N -1.197 119.200 120.200 0.328 0.000 2.085 201 E HA -0.209 4.141 4.350 0.000 0.000 0.194 201 E C 1.490 178.239 176.600 0.249 0.000 0.994 201 E CA 1.292 57.855 56.400 0.272 0.000 0.801 201 E CB -1.101 28.766 29.700 0.279 0.000 0.743 201 E HN 0.355 nan 8.360 nan 0.000 0.453 202 Y N -0.745 119.568 120.300 0.022 0.000 2.483 202 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 202 Y C 0.481 176.074 175.900 -0.512 0.000 1.143 202 Y CA 0.325 58.268 58.100 -0.262 0.000 1.289 202 Y CB -0.409 37.802 38.460 -0.414 0.000 0.983 202 Y HN -0.082 nan 8.280 nan 0.000 0.556 203 F N 0.000 120.075 119.950 0.209 0.000 2.286 203 F HA 0.000 4.527 4.527 0.000 0.000 0.279 203 F CA 0.000 58.087 58.000 0.145 0.000 1.383 203 F CB 0.000 39.088 39.000 0.147 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574