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 3gtm_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.379 176.600 -0.368 0.000 0.988 72 K CA 0.000 56.086 56.287 -0.335 0.000 0.838 72 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 73 A N 1.979 124.383 122.820 -0.694 0.000 2.605 73 A HA -0.109 4.211 4.320 -0.000 0.000 0.271 73 A C -0.181 177.290 177.584 -0.187 0.000 1.365 73 A CA -0.017 51.786 52.037 -0.391 0.000 0.719 73 A CB -2.202 16.745 19.000 -0.088 0.000 1.130 73 A HN 0.306 nan 8.150 nan 0.000 0.361 74 I N 3.520 123.984 120.570 -0.176 0.000 2.533 74 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 74 I C -0.901 175.216 176.117 -0.001 0.000 1.109 74 I CA -1.242 60.023 61.300 -0.058 0.000 1.412 74 I CB 0.588 38.577 38.000 -0.018 0.000 1.396 74 I HN 0.484 nan 8.210 nan 0.000 0.543 75 P HA 0.071 nan 4.420 nan 0.000 0.273 75 P C 0.123 177.402 177.300 -0.035 0.000 1.250 75 P CA -0.504 62.586 63.100 -0.016 0.000 0.793 75 P CB 0.824 32.510 31.700 -0.024 0.000 1.011 76 K N -0.403 119.957 120.400 -0.066 0.000 2.442 76 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 76 K C 0.525 177.050 176.600 -0.125 0.000 1.044 76 K CA 1.158 57.365 56.287 -0.133 0.000 0.941 76 K CB -0.458 31.957 32.500 -0.141 0.000 0.759 76 K HN 0.510 nan 8.250 nan 0.000 0.472 77 D N -1.086 119.272 120.400 -0.071 0.000 2.340 77 D HA 0.198 4.838 4.640 -0.000 0.000 0.243 77 D C -1.064 175.224 176.300 -0.019 0.000 0.988 77 D CA -0.235 53.736 54.000 -0.048 0.000 0.959 77 D CB 0.861 41.638 40.800 -0.040 0.000 1.226 77 D HN 0.088 nan 8.370 nan 0.000 0.509 78 Q N -0.459 119.340 119.800 -0.002 0.000 2.441 78 Q HA -0.216 4.124 4.340 -0.000 0.000 0.300 78 Q C -0.910 175.118 176.000 0.047 0.000 1.419 78 Q CA 0.384 56.197 55.803 0.018 0.000 0.751 78 Q CB -1.052 27.691 28.738 0.007 0.000 1.107 78 Q HN 0.264 nan 8.270 nan 0.000 0.385 79 R N -0.163 120.378 120.500 0.069 0.000 2.310 79 R HA 0.630 4.970 4.340 -0.000 0.000 0.324 79 R C 0.374 176.790 176.300 0.193 0.000 0.955 79 R CA 0.720 56.911 56.100 0.152 0.000 0.830 79 R CB 1.007 31.378 30.300 0.118 0.000 1.154 79 R HN 0.328 nan 8.270 nan 0.000 0.458 80 A N 2.120 125.061 122.820 0.202 0.000 1.969 80 A HA 0.106 4.426 4.320 -0.000 0.000 0.205 80 A C 0.334 178.003 177.584 0.142 0.000 1.364 80 A CA 0.711 52.836 52.037 0.147 0.000 0.756 80 A CB -0.416 18.640 19.000 0.093 0.000 0.988 80 A HN 0.715 nan 8.150 nan 0.000 0.490 81 T N 0.817 115.442 114.554 0.118 0.000 2.946 81 T HA 0.265 4.615 4.350 -0.000 0.000 0.312 81 T C 0.277 174.879 174.700 -0.163 0.000 1.066 81 T CA 0.365 62.444 62.100 -0.035 0.000 1.138 81 T CB -0.413 68.385 68.868 -0.117 0.000 1.014 81 T HN 0.358 nan 8.240 nan 0.000 0.544 82 T N 5.644 120.110 114.554 -0.148 0.000 2.765 82 T HA 0.086 4.436 4.350 -0.000 0.000 0.275 82 T C -1.453 173.085 174.700 -0.269 0.000 1.007 82 T CA -0.657 61.384 62.100 -0.099 0.000 1.175 82 T CB -0.015 68.828 68.868 -0.042 0.000 0.993 82 T HN 0.541 nan 8.240 nan 0.000 0.510 83 P HA 0.040 nan 4.420 nan 0.000 0.237 83 P C -0.243 177.004 177.300 -0.088 0.000 1.178 83 P CA 0.496 63.586 63.100 -0.017 0.000 0.766 83 P CB 0.036 31.848 31.700 0.186 0.000 0.876 84 Y N -0.276 119.970 120.300 -0.090 0.000 2.316 84 Y HA 0.255 4.804 4.550 -0.000 0.000 0.331 84 Y C 1.182 177.022 175.900 -0.100 0.000 1.083 84 Y CA -0.754 57.310 58.100 -0.060 0.000 1.206 84 Y CB 0.448 38.880 38.460 -0.048 0.000 1.195 84 Y HN -0.169 nan 8.280 nan 0.000 0.497 85 M N 5.188 124.818 119.600 0.049 0.000 2.292 85 M HA 0.107 4.587 4.480 -0.000 0.000 0.342 85 M C 0.030 176.338 176.300 0.013 0.000 1.538 85 M CA -0.230 55.075 55.300 0.008 0.000 1.163 85 M CB 0.015 32.625 32.600 0.017 0.000 1.823 85 M HN 0.848 nan 8.290 nan 0.000 0.462 86 T N 2.339 116.885 114.554 -0.014 0.000 2.918 86 T HA 0.188 4.538 4.350 -0.000 0.000 0.302 86 T C 1.122 175.777 174.700 -0.076 0.000 1.045 86 T CA -0.366 61.712 62.100 -0.036 0.000 1.114 86 T CB 0.860 69.730 68.868 0.002 0.000 0.965 86 T HN 0.853 nan 8.240 nan 0.000 0.540 87 K N 1.580 121.860 120.400 -0.199 0.000 2.059 87 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 87 K C 1.702 178.186 176.600 -0.193 0.000 1.050 87 K CA 1.977 58.112 56.287 -0.253 0.000 0.927 87 K CB -1.006 31.246 32.500 -0.414 0.000 0.714 87 K HN 0.776 nan 8.250 nan 0.000 0.447 88 Y N 1.886 122.183 120.300 -0.004 0.000 2.165 88 Y HA -0.182 4.367 4.550 -0.000 0.000 0.286 88 Y C 2.452 178.352 175.900 -0.002 0.000 1.155 88 Y CA 1.440 59.537 58.100 -0.005 0.000 1.164 88 Y CB -0.219 38.236 38.460 -0.009 0.000 0.978 88 Y HN 0.229 nan 8.280 nan 0.000 0.513 89 E N 0.212 120.490 120.200 0.129 0.000 2.015 89 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 89 E C 2.254 178.886 176.600 0.052 0.000 0.991 89 E CA 1.226 57.672 56.400 0.078 0.000 0.802 89 E CB -0.221 29.507 29.700 0.047 0.000 0.759 89 E HN 0.376 nan 8.360 nan 0.000 0.447 90 R N 1.193 121.710 120.500 0.029 0.000 2.096 90 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 90 R C 2.148 178.463 176.300 0.025 0.000 1.139 90 R CA 1.712 57.824 56.100 0.021 0.000 0.952 90 R CB -0.385 29.918 30.300 0.003 0.000 0.854 90 R HN 0.147 nan 8.270 nan 0.000 0.436 91 A N 0.453 123.288 122.820 0.025 0.000 2.121 91 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 91 A C 2.164 179.775 177.584 0.044 0.000 1.154 91 A CA 1.321 53.377 52.037 0.031 0.000 0.679 91 A CB -0.449 18.573 19.000 0.036 0.000 0.795 91 A HN 0.496 nan 8.150 nan 0.000 0.458 92 R N -0.723 119.808 120.500 0.052 0.000 2.175 92 R HA 0.217 4.556 4.340 -0.000 0.000 0.202 92 R C 1.701 178.025 176.300 0.040 0.000 1.018 92 R CA 0.539 56.667 56.100 0.047 0.000 1.029 92 R CB -0.183 30.149 30.300 0.052 0.000 0.959 92 R HN 0.478 nan 8.270 nan 0.000 0.480 93 I N 1.153 121.748 120.570 0.041 0.000 2.113 93 I HA -0.333 3.837 4.170 -0.000 0.000 0.238 93 I C 2.069 178.208 176.117 0.037 0.000 1.070 93 I CA 1.424 62.748 61.300 0.039 0.000 1.332 93 I CB -0.337 37.687 38.000 0.040 0.000 1.044 93 I HN 0.178 nan 8.210 nan 0.000 0.402 94 L N 0.608 121.851 121.223 0.033 0.000 2.051 94 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 94 L C 2.654 179.542 176.870 0.030 0.000 1.076 94 L CA 1.770 56.629 54.840 0.031 0.000 0.758 94 L CB -1.346 40.728 42.059 0.025 0.000 0.890 94 L HN 0.386 nan 8.230 nan 0.000 0.433 95 G N -0.513 108.305 108.800 0.029 0.000 2.552 95 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 95 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 95 G C 1.431 176.347 174.900 0.027 0.000 1.240 95 G CA 1.338 46.453 45.100 0.027 0.000 0.796 95 G HN 0.354 nan 8.290 nan 0.000 0.568 96 T N 0.293 114.864 114.554 0.029 0.000 3.077 96 T HA -0.015 4.335 4.350 -0.000 0.000 0.269 96 T C 2.232 176.954 174.700 0.035 0.000 1.146 96 T CA 1.174 63.292 62.100 0.029 0.000 1.091 96 T CB 0.041 68.927 68.868 0.030 0.000 0.892 96 T HN 0.152 nan 8.240 nan 0.000 0.533 97 R N 1.671 122.194 120.500 0.039 0.000 2.087 97 R HA 0.385 4.725 4.340 -0.000 0.000 0.216 97 R C 2.403 178.725 176.300 0.037 0.000 1.114 97 R CA 1.070 57.199 56.100 0.047 0.000 1.002 97 R CB -1.050 29.283 30.300 0.055 0.000 0.903 97 R HN 0.264 nan 8.270 nan 0.000 0.445 98 A N 0.875 123.713 122.820 0.029 0.000 2.070 98 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 98 A C 1.888 179.482 177.584 0.017 0.000 1.159 98 A CA 1.215 53.265 52.037 0.021 0.000 0.656 98 A CB -0.561 18.450 19.000 0.018 0.000 0.800 98 A HN 0.315 nan 8.150 nan 0.000 0.453 99 L N -0.309 120.926 121.223 0.020 0.000 1.988 99 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 99 L C 2.439 179.318 176.870 0.015 0.000 1.071 99 L CA 2.387 57.236 54.840 0.016 0.000 0.744 99 L CB -0.984 41.086 42.059 0.018 0.000 0.893 99 L HN 0.482 nan 8.230 nan 0.000 0.433 100 Q N -0.513 119.299 119.800 0.021 0.000 2.096 100 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 100 Q C 2.246 178.250 176.000 0.006 0.000 0.982 100 Q CA 2.202 58.016 55.803 0.019 0.000 0.850 100 Q CB -0.281 28.479 28.738 0.036 0.000 0.901 100 Q HN 0.572 nan 8.270 nan 0.000 0.422 101 I N 0.750 121.324 120.570 0.006 0.000 2.151 101 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 101 I C 2.565 178.676 176.117 -0.011 0.000 1.080 101 I CA 1.520 62.815 61.300 -0.009 0.000 1.339 101 I CB -0.545 37.454 38.000 -0.002 0.000 1.039 101 I HN 0.264 nan 8.210 nan 0.000 0.409 102 S N 0.773 116.471 115.700 -0.003 0.000 2.423 102 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 102 S C 1.554 176.151 174.600 -0.005 0.000 1.014 102 S CA 0.773 58.971 58.200 -0.004 0.000 0.965 102 S CB -0.441 62.759 63.200 0.001 0.000 0.785 102 S HN 0.411 nan 8.310 nan 0.000 0.495 103 M N 2.230 121.828 119.600 -0.004 0.000 3.057 103 M HA 0.279 4.759 4.480 -0.000 0.000 0.246 103 M C -0.296 175.997 176.300 -0.011 0.000 1.289 103 M CA -0.279 55.018 55.300 -0.005 0.000 1.161 103 M CB -0.521 32.079 32.600 0.001 0.000 1.302 103 M HN 0.192 nan 8.290 nan 0.000 0.483 104 N N -1.374 117.315 118.700 -0.018 0.000 2.732 104 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 104 N C 0.040 175.527 175.510 -0.038 0.000 1.097 104 N CA 1.077 54.111 53.050 -0.026 0.000 0.812 104 N CB -1.612 36.863 38.487 -0.020 0.000 1.148 104 N HN 0.620 nan 8.380 nan 0.000 0.572 105 A N 0.513 123.309 122.820 -0.040 0.000 2.313 105 A HA 0.564 4.884 4.320 -0.000 0.000 0.261 105 A C -1.687 175.826 177.584 -0.119 0.000 1.090 105 A CA -0.754 51.248 52.037 -0.058 0.000 0.807 105 A CB -0.018 18.964 19.000 -0.030 0.000 1.055 105 A HN 0.033 nan 8.150 nan 0.000 0.492 106 P HA 0.359 nan 4.420 nan 0.000 0.271 106 P C -1.080 175.900 177.300 -0.534 0.000 1.218 106 P CA -0.133 62.767 63.100 -0.333 0.000 0.780 106 P CB 0.677 32.148 31.700 -0.382 0.000 0.901 107 V N 3.135 122.766 119.914 -0.472 0.000 2.448 107 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 107 V C 0.296 176.149 176.094 -0.402 0.000 1.025 107 V CA -0.224 61.839 62.300 -0.394 0.000 0.859 107 V CB 0.944 32.672 31.823 -0.158 0.000 0.988 107 V HN 0.433 nan 8.190 nan 0.000 0.431 108 F N 3.023 122.975 119.950 0.003 0.000 2.664 108 F HA 0.375 4.902 4.527 0.000 0.000 0.301 108 F C 0.436 176.237 175.800 0.002 0.000 1.126 108 F CA -0.012 57.990 58.000 0.002 0.000 1.373 108 F CB 0.376 39.377 39.000 0.002 0.000 1.042 108 F HN 0.249 nan 8.300 nan 0.000 0.535 109 V N -0.772 119.203 119.914 0.103 0.000 2.925 109 V HA 0.181 4.301 4.120 -0.000 0.000 0.311 109 V C -0.881 175.230 176.094 0.028 0.000 1.104 109 V CA -1.385 60.957 62.300 0.070 0.000 0.954 109 V CB 2.337 34.202 31.823 0.070 0.000 1.022 109 V HN -0.159 nan 8.190 nan 0.000 0.427 110 D N 3.116 123.531 120.400 0.025 0.000 2.363 110 D HA 0.323 4.963 4.640 -0.000 0.000 0.263 110 D C -0.266 176.038 176.300 0.007 0.000 1.258 110 D CA -0.064 53.943 54.000 0.011 0.000 0.907 110 D CB 0.450 41.257 40.800 0.012 0.000 1.107 110 D HN 0.316 nan 8.370 nan 0.000 0.495 111 L N 2.348 123.571 121.223 -0.001 0.000 2.448 111 L HA 0.171 4.510 4.340 -0.000 0.000 0.278 111 L C 0.414 177.283 176.870 -0.001 0.000 1.201 111 L CA -0.019 54.820 54.840 -0.002 0.000 1.036 111 L CB -0.595 41.459 42.059 -0.009 0.000 1.325 111 L HN 0.251 nan 8.230 nan 0.000 0.441 112 E N 3.113 123.315 120.200 0.003 0.000 1.896 112 E HA 0.262 4.612 4.350 -0.000 0.000 0.276 112 E C 1.118 177.718 176.600 0.001 0.000 1.171 112 E CA 0.255 56.656 56.400 0.002 0.000 1.118 112 E CB -0.231 29.471 29.700 0.005 0.000 1.077 112 E HN 0.844 nan 8.360 nan 0.000 0.452 113 G N 2.683 111.483 108.800 -0.001 0.000 2.350 113 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.298 113 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.298 113 G C -0.238 174.661 174.900 -0.001 0.000 1.037 113 G CA -0.077 45.022 45.100 -0.001 0.000 1.074 113 G HN 0.382 nan 8.290 nan 0.000 0.511 114 E N -0.954 119.245 120.200 -0.002 0.000 2.244 114 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 114 E C 1.054 177.652 176.600 -0.003 0.000 0.914 114 E CA -0.016 56.383 56.400 -0.001 0.000 0.794 114 E CB 1.620 31.321 29.700 0.001 0.000 1.210 114 E HN 0.434 nan 8.360 nan 0.000 0.414 115 T N -3.279 111.274 114.554 -0.002 0.000 2.993 115 T HA 0.063 4.413 4.350 -0.000 0.000 0.260 115 T C 0.226 174.925 174.700 -0.003 0.000 0.939 115 T CA -0.297 61.801 62.100 -0.004 0.000 0.886 115 T CB 0.424 69.290 68.868 -0.003 0.000 1.209 115 T HN 0.235 nan 8.240 nan 0.000 0.518 116 D N 3.234 123.634 120.400 -0.000 0.000 2.280 116 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 116 D C -1.444 174.857 176.300 0.003 0.000 1.129 116 D CA -2.285 51.715 54.000 0.001 0.000 0.848 116 D CB 2.444 43.246 40.800 0.003 0.000 1.107 116 D HN -0.044 nan 8.370 nan 0.000 0.471 117 P HA -0.199 nan 4.420 nan 0.000 0.214 117 P C 1.773 179.079 177.300 0.010 0.000 1.163 117 P CA 0.659 63.763 63.100 0.005 0.000 0.889 117 P CB 0.285 31.988 31.700 0.005 0.000 0.790 118 L N 0.107 121.336 121.223 0.011 0.000 2.079 118 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 118 L C 2.529 179.407 176.870 0.013 0.000 1.081 118 L CA 1.851 56.699 54.840 0.013 0.000 0.752 118 L CB -1.172 40.894 42.059 0.012 0.000 0.896 118 L HN -0.209 nan 8.230 nan 0.000 0.433 119 R N -0.862 119.644 120.500 0.010 0.000 2.307 119 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 119 R C 1.930 178.237 176.300 0.012 0.000 1.000 119 R CA 0.685 56.791 56.100 0.010 0.000 1.023 119 R CB -0.082 30.223 30.300 0.007 0.000 0.908 119 R HN 0.515 nan 8.270 nan 0.000 0.473 120 I N -0.600 119.978 120.570 0.012 0.000 2.927 120 I HA 0.004 4.173 4.170 -0.000 0.000 0.268 120 I C 2.151 178.282 176.117 0.025 0.000 1.153 120 I CA 0.496 61.804 61.300 0.015 0.000 1.459 120 I CB 0.074 38.079 38.000 0.008 0.000 1.149 120 I HN 0.116 nan 8.210 nan 0.000 0.443 121 A N 0.679 123.515 122.820 0.027 0.000 1.969 121 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 121 A C 2.318 179.922 177.584 0.033 0.000 1.169 121 A CA 1.198 53.257 52.037 0.037 0.000 0.635 121 A CB -0.429 18.593 19.000 0.035 0.000 0.810 121 A HN 0.289 nan 8.150 nan 0.000 0.445 122 M N -0.974 118.641 119.600 0.025 0.000 2.229 122 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 122 M C 2.213 178.527 176.300 0.023 0.000 1.063 122 M CA 1.765 57.078 55.300 0.021 0.000 1.114 122 M CB -0.259 32.351 32.600 0.016 0.000 1.387 122 M HN 0.443 nan 8.290 nan 0.000 0.420 123 K N 0.487 120.901 120.400 0.024 0.000 2.228 123 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 123 K C 1.547 178.168 176.600 0.035 0.000 1.051 123 K CA 0.907 57.209 56.287 0.025 0.000 0.960 123 K CB 0.170 32.683 32.500 0.022 0.000 0.743 123 K HN 0.284 nan 8.250 nan 0.000 0.458 124 E N 0.154 120.381 120.200 0.044 0.000 2.418 124 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 124 E C 1.479 178.108 176.600 0.049 0.000 1.026 124 E CA 0.286 56.724 56.400 0.062 0.000 0.862 124 E CB 0.248 29.999 29.700 0.085 0.000 0.799 124 E HN 0.181 nan 8.360 nan 0.000 0.518 125 L N -0.405 120.840 121.223 0.036 0.000 2.286 125 L HA 0.193 4.532 4.340 -0.000 0.000 0.203 125 L C 2.036 178.918 176.870 0.021 0.000 1.068 125 L CA 1.247 56.103 54.840 0.028 0.000 0.811 125 L CB -0.218 41.857 42.059 0.026 0.000 0.989 125 L HN -0.053 nan 8.230 nan 0.000 0.467 126 A N -0.786 122.046 122.820 0.020 0.000 1.969 126 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 126 A C 2.005 179.598 177.584 0.015 0.000 1.169 126 A CA 1.507 53.553 52.037 0.016 0.000 0.635 126 A CB -0.487 18.522 19.000 0.015 0.000 0.810 126 A HN 0.581 nan 8.150 nan 0.000 0.445 127 E N -0.588 119.624 120.200 0.019 0.000 2.481 127 E HA 0.021 4.370 4.350 -0.000 0.000 0.195 127 E C -0.349 176.259 176.600 0.014 0.000 1.047 127 E CA -0.045 56.366 56.400 0.019 0.000 0.867 127 E CB -0.053 29.664 29.700 0.028 0.000 0.858 127 E HN 0.475 nan 8.360 nan 0.000 0.513 128 K N 0.825 121.233 120.400 0.014 0.000 3.148 128 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 128 K C -0.589 176.007 176.600 -0.007 0.000 0.996 128 K CA 0.545 56.835 56.287 0.005 0.000 0.737 128 K CB -0.928 31.571 32.500 -0.001 0.000 1.308 128 K HN -0.000 nan 8.250 nan 0.000 0.470 129 K N 1.024 121.428 120.400 0.006 0.000 3.082 129 K HA 0.344 4.664 4.320 -0.000 0.000 0.203 129 K C -0.484 176.098 176.600 -0.030 0.000 1.177 129 K CA -0.121 56.152 56.287 -0.023 0.000 1.041 129 K CB 0.533 33.049 32.500 0.027 0.000 1.312 129 K HN 0.180 nan 8.250 nan 0.000 0.526 130 I N 1.202 121.749 120.570 -0.039 0.000 2.433 130 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 130 I C -1.940 174.129 176.117 -0.080 0.000 1.001 130 I CA -2.319 58.966 61.300 -0.025 0.000 1.119 130 I CB 2.006 40.021 38.000 0.025 0.000 1.289 130 I HN 0.050 nan 8.210 nan 0.000 0.438 131 P HA 0.301 nan 4.420 nan 0.000 0.249 131 P C -0.591 176.680 177.300 -0.048 0.000 1.583 131 P CA 0.146 63.172 63.100 -0.123 0.000 0.988 131 P CB -0.029 31.561 31.700 -0.183 0.000 1.530 132 L N -0.393 120.821 121.223 -0.016 0.000 2.317 132 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 132 L C -0.026 176.855 176.870 0.019 0.000 1.024 132 L CA -1.163 53.682 54.840 0.008 0.000 0.810 132 L CB 2.202 44.275 42.059 0.025 0.000 1.240 132 L HN -0.316 nan 8.230 nan 0.000 0.427 133 V N 4.301 124.227 119.914 0.020 0.000 2.370 133 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 133 V C 0.339 176.467 176.094 0.056 0.000 1.029 133 V CA -0.418 61.905 62.300 0.037 0.000 0.870 133 V CB 1.606 33.435 31.823 0.010 0.000 0.984 133 V HN 0.492 nan 8.190 nan 0.000 0.451 134 I N 5.075 125.707 120.570 0.104 0.000 2.441 134 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 134 I C 0.646 176.835 176.117 0.120 0.000 1.049 134 I CA -0.129 61.236 61.300 0.108 0.000 1.381 134 I CB 0.673 38.745 38.000 0.120 0.000 1.409 134 I HN 0.565 nan 8.210 nan 0.000 0.523 135 R N 6.952 127.501 120.500 0.083 0.000 2.346 135 R HA 0.340 4.680 4.340 -0.000 0.000 0.309 135 R C -0.662 175.721 176.300 0.139 0.000 1.119 135 R CA -0.657 55.456 56.100 0.020 0.000 1.112 135 R CB 0.390 30.598 30.300 -0.152 0.000 1.132 135 R HN 0.569 nan 8.270 nan 0.000 0.538 136 R N 3.249 123.844 120.500 0.158 0.000 2.316 136 R HA 0.116 4.456 4.340 -0.000 0.000 0.314 136 R C -0.894 175.551 176.300 0.242 0.000 1.069 136 R CA -0.104 56.114 56.100 0.197 0.000 0.959 136 R CB 0.509 30.858 30.300 0.081 0.000 0.987 136 R HN 0.386 nan 8.270 nan 0.000 0.446 137 Y N 2.892 123.267 120.300 0.125 0.000 2.323 137 Y HA 0.263 4.813 4.550 -0.000 0.000 0.331 137 Y C 0.587 176.546 175.900 0.098 0.000 1.092 137 Y CA -0.617 57.580 58.100 0.160 0.000 1.150 137 Y CB 0.805 39.344 38.460 0.131 0.000 1.200 137 Y HN 0.317 nan 8.280 nan 0.000 0.472 138 L N 5.002 126.349 121.223 0.207 0.000 2.416 138 L HA 0.417 4.757 4.340 -0.000 0.000 0.262 138 L C -1.639 175.308 176.870 0.127 0.000 1.093 138 L CA -2.019 52.897 54.840 0.126 0.000 0.801 138 L CB 0.860 42.962 42.059 0.071 0.000 1.191 138 L HN 0.447 nan 8.230 nan 0.000 0.459 139 P HA 0.033 nan 4.420 nan 0.000 0.249 139 P C -0.402 176.930 177.300 0.054 0.000 1.593 139 P CA 0.245 63.386 63.100 0.068 0.000 0.896 139 P CB -0.089 31.637 31.700 0.042 0.000 1.581 140 D N -1.951 118.480 120.400 0.052 0.000 2.527 140 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 140 D C 1.165 177.484 176.300 0.030 0.000 1.217 140 D CA 0.195 54.213 54.000 0.030 0.000 0.819 140 D CB 0.279 41.083 40.800 0.006 0.000 1.061 140 D HN 0.174 nan 8.370 nan 0.000 0.515 141 G N 1.439 110.283 108.800 0.074 0.000 3.047 141 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.203 141 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.203 141 G C 0.410 175.301 174.900 -0.015 0.000 1.444 141 G CA 0.265 45.419 45.100 0.089 0.000 1.020 141 G HN 0.924 nan 8.290 nan 0.000 0.563 142 S N 1.383 116.973 115.700 -0.183 0.000 2.537 142 S HA 0.462 4.932 4.470 -0.000 0.000 0.280 142 S C 0.061 174.452 174.600 -0.349 0.000 1.335 142 S CA 1.031 58.957 58.200 -0.457 0.000 1.025 142 S CB 0.246 63.273 63.200 -0.289 0.000 0.836 142 S HN 1.870 nan 8.310 nan 0.000 0.523 143 F N -2.208 117.663 119.950 -0.131 0.000 2.685 143 F HA 0.773 5.300 4.527 -0.000 0.000 0.315 143 F C -0.722 175.051 175.800 -0.046 0.000 1.126 143 F CA -1.418 56.480 58.000 -0.169 0.000 0.950 143 F CB 1.115 39.836 39.000 -0.466 0.000 1.360 143 F HN 0.582 nan 8.300 nan 0.000 0.469 144 E N 0.666 121.069 120.200 0.338 0.000 2.199 144 E HA 0.268 4.618 4.350 -0.000 0.000 0.265 144 E C -1.671 175.175 176.600 0.409 0.000 0.882 144 E CA -0.870 55.749 56.400 0.365 0.000 0.759 144 E CB 2.072 32.055 29.700 0.472 0.000 1.148 144 E HN 0.505 nan 8.360 nan 0.000 0.412 145 D N 2.845 123.401 120.400 0.261 0.000 2.274 145 D HA 0.194 4.833 4.640 -0.000 0.000 0.239 145 D C -1.025 175.341 176.300 0.111 0.000 1.104 145 D CA -0.053 54.046 54.000 0.165 0.000 0.840 145 D CB 0.757 41.578 40.800 0.034 0.000 1.100 145 D HN 0.231 nan 8.370 nan 0.000 0.477 146 W N 1.346 122.646 121.300 -0.000 0.000 2.739 146 W HA 0.201 4.861 4.660 -0.000 0.000 0.331 146 W C 0.130 176.644 176.519 -0.008 0.000 1.049 146 W CA -0.648 56.697 57.345 0.001 0.000 1.234 146 W CB 1.473 30.941 29.460 0.013 0.000 1.404 146 W HN 0.126 nan 8.180 nan 0.000 0.477 147 S N 0.497 116.280 115.700 0.138 0.000 2.578 147 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 147 S C 0.811 175.474 174.600 0.105 0.000 1.195 147 S CA -0.547 57.701 58.200 0.079 0.000 1.050 147 S CB 1.417 64.618 63.200 0.001 0.000 1.012 147 S HN 0.718 nan 8.310 nan 0.000 0.511 148 V N -0.763 119.194 119.914 0.071 0.000 2.867 148 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 148 V C 1.996 178.113 176.094 0.039 0.000 1.099 148 V CA 1.942 64.279 62.300 0.061 0.000 1.122 148 V CB -1.230 30.616 31.823 0.038 0.000 0.708 148 V HN 1.008 nan 8.190 nan 0.000 0.490 149 E N 0.598 120.809 120.200 0.017 0.000 2.051 149 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 149 E C 2.287 178.891 176.600 0.006 0.000 0.991 149 E CA 1.758 58.156 56.400 -0.004 0.000 0.799 149 E CB -0.097 29.586 29.700 -0.029 0.000 0.748 149 E HN 0.798 nan 8.360 nan 0.000 0.449 150 E N -0.093 120.121 120.200 0.023 0.000 2.158 150 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 150 E C 0.225 176.893 176.600 0.113 0.000 0.982 150 E CA 0.026 56.445 56.400 0.031 0.000 0.823 150 E CB 0.156 29.836 29.700 -0.035 0.000 0.766 150 E HN 0.204 nan 8.360 nan 0.000 0.468 151 L N 1.941 123.262 121.223 0.163 0.000 2.410 151 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 151 L C 0.243 177.122 176.870 0.015 0.000 1.152 151 L CA 0.002 54.931 54.840 0.148 0.000 0.855 151 L CB 0.665 42.806 42.059 0.137 0.000 1.129 151 L HN 0.023 nan 8.230 nan 0.000 0.463 152 I N 4.207 124.723 120.570 -0.090 0.000 2.347 152 I HA 0.055 4.225 4.170 -0.000 0.000 0.294 152 I C -0.207 175.847 176.117 -0.106 0.000 1.090 152 I CA -0.340 60.845 61.300 -0.192 0.000 1.314 152 I CB 0.848 38.536 38.000 -0.519 0.000 1.423 152 I HN 0.255 nan 8.210 nan 0.000 0.503 153 V N 6.778 126.674 119.914 -0.030 0.000 2.313 153 V HA 0.019 4.139 4.120 -0.000 0.000 0.252 153 V C 0.675 176.795 176.094 0.044 0.000 1.112 153 V CA 0.042 62.352 62.300 0.018 0.000 0.984 153 V CB 0.663 32.495 31.823 0.015 0.000 1.157 153 V HN 0.701 nan 8.190 nan 0.000 0.493 154 D N 3.375 123.840 120.400 0.108 0.000 2.454 154 D HA 0.168 4.808 4.640 -0.000 0.000 0.247 154 D C 1.074 177.419 176.300 0.074 0.000 1.143 154 D CA 0.400 54.479 54.000 0.132 0.000 0.972 154 D CB 0.135 41.105 40.800 0.284 0.000 1.070 154 D HN 0.300 nan 8.370 nan 0.000 0.433 155 L N 0.000 121.260 121.223 0.062 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.851 54.840 0.018 0.000 0.813 155 L CB 0.000 42.063 42.059 0.006 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502