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 2ao9_1_H DATA FIRST_RESID 15 DATA SEQUENCE AKLDELKQKL TAKQIQAAYL LVENELMESX XEEKRTQDEM ANELGINRTT DATA SEQUENCE LWEWRTKNQD FIAFKSEVAD SFLAEKREQV YSKLMQLILG PQPSVKAMQL DATA SEQUENCE YMQRFGLLTD KKVIEG 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.598 177.584 0.024 0.000 1.274 15 A CA 0.000 52.048 52.037 0.019 0.000 0.836 15 A CB 0.000 19.006 19.000 0.010 0.000 0.831 16 K N 0.094 120.505 120.400 0.018 0.000 2.147 16 K HA -0.037 4.284 4.320 0.000 0.000 0.205 16 K C 1.595 178.226 176.600 0.053 0.000 1.049 16 K CA 1.626 57.926 56.287 0.021 0.000 0.936 16 K CB -0.255 32.247 32.500 0.003 0.000 0.722 16 K HN 0.374 nan 8.250 nan 0.000 0.446 17 L N 1.456 122.720 121.223 0.068 0.000 2.046 17 L HA -0.227 4.113 4.340 0.000 0.000 0.208 17 L C 1.923 178.912 176.870 0.198 0.000 1.077 17 L CA 1.690 56.629 54.840 0.166 0.000 0.747 17 L CB -0.381 41.762 42.059 0.139 0.000 0.896 17 L HN 0.227 nan 8.230 nan 0.000 0.432 18 D N -0.618 119.844 120.400 0.104 0.000 2.117 18 D HA -0.184 4.457 4.640 0.000 0.000 0.197 18 D C 1.996 178.309 176.300 0.020 0.000 0.987 18 D CA 1.292 55.326 54.000 0.057 0.000 0.829 18 D CB 0.129 40.952 40.800 0.037 0.000 0.961 18 D HN 0.381 nan 8.370 nan 0.000 0.460 19 E N 0.739 120.953 120.200 0.023 0.000 2.051 19 E HA -0.091 4.259 4.350 0.000 0.000 0.192 19 E C 2.253 178.847 176.600 -0.009 0.000 0.991 19 E CA 0.545 56.947 56.400 0.003 0.000 0.799 19 E CB -0.189 29.515 29.700 0.007 0.000 0.748 19 E HN 0.255 nan 8.360 nan 0.000 0.449 20 L N 0.248 121.486 121.223 0.026 0.000 2.395 20 L HA -0.036 4.304 4.340 0.000 0.000 0.218 20 L C 2.253 179.032 176.870 -0.152 0.000 1.130 20 L CA 0.724 55.574 54.840 0.016 0.000 0.826 20 L CB -0.124 42.025 42.059 0.150 0.000 0.941 20 L HN 0.019 nan 8.230 nan 0.000 0.451 21 K N 0.283 120.566 120.400 -0.195 0.000 2.167 21 K HA -0.193 4.127 4.320 0.000 0.000 0.203 21 K C 2.117 178.538 176.600 -0.299 0.000 1.052 21 K CA 0.803 56.817 56.287 -0.456 0.000 0.956 21 K CB 0.178 32.534 32.500 -0.241 0.000 0.735 21 K HN 0.174 nan 8.250 nan 0.000 0.451 22 Q N 0.364 120.065 119.800 -0.164 0.000 2.369 22 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 22 Q C 1.034 176.960 176.000 -0.122 0.000 0.963 22 Q CA 1.086 56.818 55.803 -0.118 0.000 0.894 22 Q CB 0.366 29.062 28.738 -0.070 0.000 0.965 22 Q HN -0.030 nan 8.270 nan 0.000 0.475 23 K N -0.239 120.076 120.400 -0.143 0.000 2.459 23 K HA 0.158 4.478 4.320 0.000 0.000 0.193 23 K C -0.038 176.467 176.600 -0.157 0.000 1.030 23 K CA 0.316 56.529 56.287 -0.123 0.000 1.026 23 K CB 0.390 32.832 32.500 -0.097 0.000 0.809 23 K HN 0.265 nan 8.250 nan 0.000 0.504 24 L N 0.796 121.884 121.223 -0.225 0.000 2.333 24 L HA 0.256 4.596 4.340 0.000 0.000 0.269 24 L C 0.653 177.386 176.870 -0.228 0.000 1.010 24 L CA -0.903 53.777 54.840 -0.267 0.000 0.818 24 L CB 1.819 43.641 42.059 -0.395 0.000 1.306 24 L HN -0.058 nan 8.230 nan 0.000 0.430 25 T N -1.383 113.037 114.554 -0.223 0.000 2.828 25 T HA 0.343 4.693 4.350 0.000 0.000 0.290 25 T C 1.216 175.837 174.700 -0.132 0.000 1.019 25 T CA 0.028 62.039 62.100 -0.149 0.000 1.031 25 T CB 1.509 70.310 68.868 -0.112 0.000 1.001 25 T HN 0.670 nan 8.240 nan 0.000 0.531 26 A N 1.416 124.198 122.820 -0.063 0.000 1.892 26 A HA -0.121 4.200 4.320 0.000 0.000 0.218 26 A C 2.289 179.883 177.584 0.016 0.000 1.188 26 A CA 2.300 54.326 52.037 -0.018 0.000 0.631 26 A CB -1.085 17.920 19.000 0.008 0.000 0.822 26 A HN 0.888 nan 8.150 nan 0.000 0.447 27 K N -0.086 120.329 120.400 0.025 0.000 2.026 27 K HA -0.148 4.172 4.320 0.000 0.000 0.208 27 K C 2.172 178.810 176.600 0.063 0.000 1.048 27 K CA 2.060 58.408 56.287 0.102 0.000 0.929 27 K CB -0.439 32.177 32.500 0.193 0.000 0.713 27 K HN 0.649 nan 8.250 nan 0.000 0.439 28 Q N -0.305 119.357 119.800 -0.230 0.000 2.124 28 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 28 Q C 2.151 178.174 176.000 0.039 0.000 0.977 28 Q CA 1.718 57.304 55.803 -0.362 0.000 0.850 28 Q CB -0.163 28.176 28.738 -0.664 0.000 0.901 28 Q HN 0.332 nan 8.270 nan 0.000 0.429 29 I N 0.404 120.947 120.570 -0.045 0.000 2.142 29 I HA -0.295 3.875 4.170 0.000 0.000 0.240 29 I C 2.606 178.902 176.117 0.298 0.000 1.078 29 I CA 0.997 62.321 61.300 0.041 0.000 1.343 29 I CB -0.283 37.691 38.000 -0.043 0.000 1.046 29 I HN 0.212 nan 8.210 nan 0.000 0.405 30 Q N 0.698 120.659 119.800 0.267 0.000 2.096 30 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 30 Q C 2.403 178.597 176.000 0.323 0.000 0.982 30 Q CA 2.041 58.030 55.803 0.310 0.000 0.850 30 Q CB -0.398 28.464 28.738 0.207 0.000 0.901 30 Q HN 0.584 nan 8.270 nan 0.000 0.422 31 A N 0.702 123.727 122.820 0.342 0.000 1.883 31 A HA -0.175 4.145 4.320 0.000 0.000 0.217 31 A C 2.315 180.130 177.584 0.385 0.000 1.186 31 A CA 2.276 54.571 52.037 0.430 0.000 0.624 31 A CB -0.852 18.545 19.000 0.662 0.000 0.822 31 A HN 0.419 nan 8.150 nan 0.000 0.444 32 A N -1.453 121.519 122.820 0.255 0.000 1.908 32 A HA -0.116 4.204 4.320 0.000 0.000 0.218 32 A C 2.095 179.608 177.584 -0.119 0.000 1.181 32 A CA 1.721 53.687 52.037 -0.118 0.000 0.627 32 A CB -0.871 17.909 19.000 -0.366 0.000 0.818 32 A HN 0.588 nan 8.150 nan 0.000 0.445 33 Y N -0.077 120.266 120.300 0.071 0.000 2.181 33 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 33 Y C 2.222 178.156 175.900 0.056 0.000 1.146 33 Y CA 1.509 59.639 58.100 0.051 0.000 1.164 33 Y CB -0.417 38.096 38.460 0.088 0.000 0.982 33 Y HN 0.190 nan 8.280 nan 0.000 0.515 34 L N -1.133 120.232 121.223 0.238 0.000 2.072 34 L HA -0.191 4.149 4.340 0.000 0.000 0.205 34 L C 2.196 179.128 176.870 0.103 0.000 1.079 34 L CA 0.880 55.820 54.840 0.166 0.000 0.752 34 L CB -0.603 41.557 42.059 0.169 0.000 0.906 34 L HN 0.232 nan 8.230 nan 0.000 0.436 35 L N -1.027 120.263 121.223 0.112 0.000 2.046 35 L HA -0.206 4.134 4.340 0.000 0.000 0.208 35 L C 2.522 179.377 176.870 -0.025 0.000 1.077 35 L CA 0.899 55.783 54.840 0.073 0.000 0.747 35 L CB -0.544 41.601 42.059 0.143 0.000 0.896 35 L HN 0.051 nan 8.230 nan 0.000 0.432 36 V N -0.139 119.729 119.914 -0.077 0.000 2.295 36 V HA -0.307 3.813 4.120 0.000 0.000 0.246 36 V C 2.504 178.383 176.094 -0.358 0.000 1.049 36 V CA 2.022 64.199 62.300 -0.204 0.000 1.024 36 V CB -0.427 31.269 31.823 -0.211 0.000 0.648 36 V HN 0.507 nan 8.190 nan 0.000 0.447 37 E N 0.184 120.235 120.200 -0.247 0.000 2.097 37 E HA -0.300 4.050 4.350 0.000 0.000 0.196 37 E C 2.205 178.688 176.600 -0.195 0.000 1.000 37 E CA 1.772 58.015 56.400 -0.262 0.000 0.804 37 E CB -0.244 29.494 29.700 0.064 0.000 0.740 37 E HN 0.664 nan 8.360 nan 0.000 0.454 38 N N 0.298 118.942 118.700 -0.093 0.000 2.142 38 N HA -0.196 4.544 4.740 0.000 0.000 0.186 38 N C 1.831 177.293 175.510 -0.081 0.000 1.023 38 N CA 1.516 54.535 53.050 -0.051 0.000 0.852 38 N CB -0.008 38.477 38.487 -0.004 0.000 0.998 38 N HN 0.382 nan 8.380 nan 0.000 0.424 39 E N 0.361 120.493 120.200 -0.114 0.000 2.285 39 E HA -0.065 4.285 4.350 0.000 0.000 0.194 39 E C 1.792 178.309 176.600 -0.138 0.000 0.997 39 E CA 0.408 56.748 56.400 -0.099 0.000 0.845 39 E CB -0.144 29.508 29.700 -0.080 0.000 0.782 39 E HN 0.382 nan 8.360 nan 0.000 0.491 40 L N 0.354 121.427 121.223 -0.251 0.000 2.509 40 L HA 0.223 4.564 4.340 0.000 0.000 0.222 40 L C 1.489 178.277 176.870 -0.136 0.000 1.123 40 L CA -0.262 54.417 54.840 -0.269 0.000 0.856 40 L CB -0.072 41.627 42.059 -0.600 0.000 0.985 40 L HN 0.228 nan 8.230 nan 0.000 0.456 41 M N 0.705 120.242 119.600 -0.104 0.000 2.245 41 M HA -0.030 4.451 4.480 0.000 0.000 0.312 41 M C 0.301 176.597 176.300 -0.006 0.000 1.070 41 M CA 0.298 55.587 55.300 -0.017 0.000 1.162 41 M CB 0.506 33.100 32.600 -0.011 0.000 1.448 41 M HN 0.044 nan 8.290 nan 0.000 0.446 42 E N 1.426 121.635 120.200 0.015 0.000 2.452 42 E HA 0.030 4.380 4.350 0.000 0.000 0.261 42 E C 0.094 176.698 176.600 0.006 0.000 0.987 42 E CA -0.184 56.224 56.400 0.013 0.000 0.926 42 E CB 0.345 30.057 29.700 0.020 0.000 0.934 42 E HN 0.623 nan 8.360 nan 0.000 0.452 47 E N 1.163 121.374 120.200 0.019 0.000 2.744 47 E HA 0.125 4.475 4.350 0.000 0.000 0.210 47 E C -0.475 176.138 176.600 0.022 0.000 0.950 47 E CA -0.111 56.301 56.400 0.021 0.000 1.282 47 E CB 0.629 30.344 29.700 0.025 0.000 1.123 47 E HN 0.204 nan 8.360 nan 0.000 0.544 48 K N 1.107 121.518 120.400 0.018 0.000 2.249 48 K HA 0.390 4.710 4.320 0.000 0.000 0.280 48 K C -0.319 176.291 176.600 0.018 0.000 1.033 48 K CA -0.530 55.767 56.287 0.017 0.000 0.946 48 K CB 1.388 33.894 32.500 0.010 0.000 1.005 48 K HN -0.143 nan 8.250 nan 0.000 0.469 49 R N 0.883 121.395 120.500 0.021 0.000 2.543 49 R HA 0.188 4.528 4.340 0.000 0.000 0.268 49 R C 0.249 176.563 176.300 0.023 0.000 1.067 49 R CA -0.530 55.584 56.100 0.023 0.000 1.142 49 R CB 0.972 31.290 30.300 0.029 0.000 1.110 49 R HN 0.878 nan 8.270 nan 0.000 0.549 50 T N -1.562 113.004 114.554 0.021 0.000 2.847 50 T HA 0.058 4.408 4.350 0.000 0.000 0.279 50 T C 1.022 175.739 174.700 0.028 0.000 0.984 50 T CA -0.849 61.264 62.100 0.021 0.000 0.988 50 T CB 1.050 69.926 68.868 0.013 0.000 1.040 50 T HN 0.365 nan 8.240 nan 0.000 0.528 51 Q N 0.556 120.376 119.800 0.033 0.000 2.124 51 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 51 Q C 1.718 177.732 176.000 0.023 0.000 0.977 51 Q CA 1.925 57.753 55.803 0.042 0.000 0.850 51 Q CB -0.564 28.210 28.738 0.061 0.000 0.901 51 Q HN 0.783 nan 8.270 nan 0.000 0.429 52 D N 0.702 121.107 120.400 0.009 0.000 2.149 52 D HA -0.102 4.538 4.640 0.000 0.000 0.201 52 D C 1.197 177.499 176.300 0.004 0.000 0.972 52 D CA 0.805 54.803 54.000 -0.004 0.000 0.835 52 D CB 0.002 40.794 40.800 -0.013 0.000 0.966 52 D HN 0.326 nan 8.370 nan 0.000 0.476 53 E N -0.494 119.713 120.200 0.012 0.000 2.511 53 E HA 0.048 4.398 4.350 0.000 0.000 0.196 53 E C 0.810 177.427 176.600 0.029 0.000 1.066 53 E CA 0.286 56.697 56.400 0.018 0.000 0.871 53 E CB 0.147 29.857 29.700 0.018 0.000 0.863 53 E HN 0.345 nan 8.360 nan 0.000 0.520 54 M N -0.869 118.751 119.600 0.033 0.000 2.589 54 M HA 0.264 4.744 4.480 0.000 0.000 0.344 54 M C 1.049 177.377 176.300 0.047 0.000 1.168 54 M CA -0.053 55.278 55.300 0.052 0.000 0.956 54 M CB 1.066 33.706 32.600 0.066 0.000 1.370 54 M HN 0.064 nan 8.290 nan 0.000 0.518 55 A N 0.344 123.177 122.820 0.022 0.000 2.070 55 A HA 0.145 4.465 4.320 0.000 0.000 0.202 55 A C 1.507 179.098 177.584 0.011 0.000 1.277 55 A CA 0.416 52.454 52.037 0.001 0.000 0.872 55 A CB -0.159 18.823 19.000 -0.031 0.000 0.933 55 A HN 0.447 nan 8.150 nan 0.000 0.475 56 N N 0.140 118.850 118.700 0.016 0.000 2.058 56 N HA -0.182 4.558 4.740 0.000 0.000 0.191 56 N C 1.828 177.357 175.510 0.031 0.000 1.037 56 N CA 1.417 54.477 53.050 0.018 0.000 0.848 56 N CB -0.133 38.364 38.487 0.015 0.000 1.021 56 N HN 0.642 nan 8.380 nan 0.000 0.422 57 E N 1.048 121.273 120.200 0.042 0.000 2.077 57 E HA -0.155 4.195 4.350 0.000 0.000 0.193 57 E C 1.772 178.411 176.600 0.065 0.000 0.989 57 E CA 0.830 57.261 56.400 0.052 0.000 0.800 57 E CB 0.045 29.780 29.700 0.059 0.000 0.746 57 E HN 0.345 nan 8.360 nan 0.000 0.452 58 L N -0.609 120.661 121.223 0.079 0.000 2.313 58 L HA 0.090 4.430 4.340 0.000 0.000 0.214 58 L C 1.371 178.291 176.870 0.084 0.000 1.119 58 L CA 0.543 55.445 54.840 0.104 0.000 0.809 58 L CB 0.006 42.153 42.059 0.146 0.000 0.933 58 L HN 0.386 nan 8.230 nan 0.000 0.449 59 G N 1.510 110.341 108.800 0.052 0.000 2.248 59 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 59 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 59 G C -0.063 174.850 174.900 0.022 0.000 1.082 59 G CA 0.469 45.590 45.100 0.035 0.000 0.863 59 G HN 0.451 nan 8.290 nan 0.000 0.495 60 I N -3.414 117.152 120.570 -0.007 0.000 3.042 60 I HA 0.626 4.796 4.170 0.000 0.000 0.310 60 I C 0.070 176.129 176.117 -0.096 0.000 1.117 60 I CA -1.655 59.608 61.300 -0.061 0.000 1.003 60 I CB 1.904 39.828 38.000 -0.127 0.000 1.228 60 I HN 0.091 nan 8.210 nan 0.000 0.443 61 N N 2.401 121.025 118.700 -0.127 0.000 2.508 61 N HA 0.088 4.828 4.740 0.000 0.000 0.264 61 N C 0.949 176.366 175.510 -0.155 0.000 1.216 61 N CA -0.286 52.692 53.050 -0.121 0.000 0.943 61 N CB 1.235 39.657 38.487 -0.108 0.000 1.113 61 N HN 0.873 nan 8.380 nan 0.000 0.447 62 R N 1.172 121.607 120.500 -0.109 0.000 2.152 62 R HA -0.075 4.266 4.340 0.000 0.000 0.232 62 R C 1.309 177.559 176.300 -0.085 0.000 1.117 62 R CA 1.809 57.853 56.100 -0.093 0.000 0.981 62 R CB -0.677 29.580 30.300 -0.071 0.000 0.870 62 R HN 0.503 nan 8.270 nan 0.000 0.451 63 T N -0.186 114.308 114.554 -0.100 0.000 2.985 63 T HA -0.010 4.340 4.350 0.000 0.000 0.266 63 T C 1.661 176.312 174.700 -0.081 0.000 1.076 63 T CA 1.341 63.412 62.100 -0.048 0.000 1.135 63 T CB -0.151 68.678 68.868 -0.065 0.000 0.890 63 T HN 0.318 nan 8.240 nan 0.000 0.480 64 T N 2.572 116.966 114.554 -0.267 0.000 2.737 64 T HA 0.018 4.369 4.350 0.000 0.000 0.265 64 T C 1.857 175.978 174.700 -0.964 0.000 1.038 64 T CA 0.723 62.469 62.100 -0.588 0.000 1.144 64 T CB -0.458 68.016 68.868 -0.657 0.000 0.866 64 T HN 0.113 nan 8.240 nan 0.000 0.434 65 L N -0.193 120.613 121.223 -0.695 0.000 2.083 65 L HA 0.065 4.405 4.340 0.000 0.000 0.209 65 L C 2.087 178.827 176.870 -0.216 0.000 1.083 65 L CA 1.464 56.004 54.840 -0.499 0.000 0.752 65 L CB -0.613 41.315 42.059 -0.219 0.000 0.899 65 L HN 0.430 nan 8.230 nan 0.000 0.433 66 W N 0.322 121.468 121.300 -0.257 0.000 2.388 66 W HA -0.155 4.506 4.660 0.000 0.000 0.294 66 W C 2.346 178.790 176.519 -0.126 0.000 1.212 66 W CA 1.491 58.750 57.345 -0.144 0.000 1.271 66 W CB 0.117 29.510 29.460 -0.112 0.000 1.126 66 W HN 0.097 nan 8.180 nan 0.000 0.535 67 E N -0.494 119.658 120.200 -0.079 0.000 2.072 67 E HA -0.204 4.146 4.350 0.000 0.000 0.191 67 E C 1.886 178.401 176.600 -0.142 0.000 0.985 67 E CA 1.497 57.802 56.400 -0.158 0.000 0.801 67 E CB -1.005 28.680 29.700 -0.026 0.000 0.750 67 E HN 0.358 nan 8.360 nan 0.000 0.452 68 W N 1.422 122.496 121.300 -0.376 0.000 2.333 68 W HA -0.092 4.568 4.660 0.000 0.000 0.316 68 W C 2.321 178.481 176.519 -0.597 0.000 1.215 68 W CA 0.544 57.494 57.345 -0.659 0.000 1.278 68 W CB -1.149 27.599 29.460 -1.187 0.000 1.154 68 W HN 0.112 nan 8.180 nan 0.000 0.486 69 R N -0.560 119.785 120.500 -0.258 0.000 2.096 69 R HA -0.121 4.219 4.340 0.000 0.000 0.235 69 R C 2.077 178.307 176.300 -0.116 0.000 1.127 69 R CA 2.299 58.372 56.100 -0.045 0.000 0.968 69 R CB -0.625 29.640 30.300 -0.058 0.000 0.861 69 R HN 0.313 nan 8.270 nan 0.000 0.440 70 T N -2.946 111.392 114.554 -0.360 0.000 2.999 70 T HA 0.186 4.536 4.350 0.000 0.000 0.247 70 T C 1.624 176.153 174.700 -0.285 0.000 1.012 70 T CA -0.098 61.749 62.100 -0.423 0.000 1.048 70 T CB 0.433 68.766 68.868 -0.892 0.000 1.020 70 T HN -0.080 nan 8.240 nan 0.000 0.478 71 K N 0.927 121.175 120.400 -0.253 0.000 2.412 71 K HA 0.265 4.585 4.320 0.000 0.000 0.202 71 K C 0.267 176.843 176.600 -0.039 0.000 1.102 71 K CA -0.084 56.120 56.287 -0.137 0.000 1.027 71 K CB 0.373 32.790 32.500 -0.139 0.000 0.931 71 K HN 0.246 nan 8.250 nan 0.000 0.557 72 N N 2.211 120.910 118.700 -0.001 0.000 2.500 72 N HA 0.001 4.741 4.740 0.000 0.000 0.236 72 N C 0.672 176.233 175.510 0.085 0.000 1.022 72 N CA 0.259 53.342 53.050 0.055 0.000 0.935 72 N CB 1.556 40.092 38.487 0.081 0.000 1.147 72 N HN -0.090 nan 8.380 nan 0.000 0.512 73 Q N 2.126 121.953 119.800 0.046 0.000 2.170 73 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 73 Q C 0.593 176.621 176.000 0.046 0.000 0.976 73 Q CA 1.614 57.440 55.803 0.038 0.000 0.858 73 Q CB 0.226 28.973 28.738 0.015 0.000 0.907 73 Q HN 0.568 nan 8.270 nan 0.000 0.433 74 D N -1.094 119.332 120.400 0.044 0.000 2.123 74 D HA -0.127 4.513 4.640 0.000 0.000 0.200 74 D C 1.492 177.827 176.300 0.059 0.000 0.976 74 D CA 0.675 54.690 54.000 0.026 0.000 0.831 74 D CB -0.265 40.526 40.800 -0.015 0.000 0.974 74 D HN 0.263 nan 8.370 nan 0.000 0.469 75 F N 1.557 121.471 119.950 -0.060 0.000 2.102 75 F HA -0.134 4.393 4.527 0.000 0.000 0.298 75 F C 2.222 178.037 175.800 0.025 0.000 1.105 75 F CA 1.129 59.108 58.000 -0.035 0.000 1.239 75 F CB -0.199 38.760 39.000 -0.069 0.000 0.991 75 F HN -0.159 nan 8.300 nan 0.000 0.474 76 I N 0.204 120.882 120.570 0.181 0.000 2.163 76 I HA -0.339 3.831 4.170 0.000 0.000 0.243 76 I C 2.680 178.775 176.117 -0.038 0.000 1.085 76 I CA 1.312 62.652 61.300 0.067 0.000 1.347 76 I CB -0.992 37.052 38.000 0.073 0.000 1.044 76 I HN 0.235 nan 8.210 nan 0.000 0.408 77 A N 0.496 123.308 122.820 -0.013 0.000 1.898 77 A HA -0.238 4.082 4.320 0.000 0.000 0.216 77 A C 2.239 179.793 177.584 -0.049 0.000 1.181 77 A CA 1.414 53.436 52.037 -0.026 0.000 0.620 77 A CB -0.924 18.078 19.000 0.002 0.000 0.819 77 A HN 0.442 nan 8.150 nan 0.000 0.442 78 F N 0.712 120.533 119.950 -0.215 0.000 2.113 78 F HA -0.108 4.419 4.527 0.000 0.000 0.297 78 F C 2.157 177.746 175.800 -0.350 0.000 1.103 78 F CA 2.121 59.956 58.000 -0.275 0.000 1.248 78 F CB -0.251 38.554 39.000 -0.326 0.000 0.999 78 F HN 0.204 nan 8.300 nan 0.000 0.475 79 K N -0.122 119.996 120.400 -0.471 0.000 2.103 79 K HA -0.168 4.152 4.320 0.000 0.000 0.207 79 K C 2.154 178.519 176.600 -0.391 0.000 1.048 79 K CA 1.705 57.667 56.287 -0.541 0.000 0.930 79 K CB -0.249 31.970 32.500 -0.469 0.000 0.716 79 K HN 0.285 nan 8.250 nan 0.000 0.444 80 S N 1.037 116.576 115.700 -0.269 0.000 2.368 80 S HA -0.110 4.360 4.470 0.000 0.000 0.225 80 S C 1.578 176.048 174.600 -0.217 0.000 1.030 80 S CA 1.139 59.223 58.200 -0.193 0.000 0.999 80 S CB -0.205 62.922 63.200 -0.122 0.000 0.844 80 S HN 0.352 nan 8.310 nan 0.000 0.459 81 E N 1.004 121.040 120.200 -0.273 0.000 2.110 81 E HA -0.056 4.294 4.350 0.000 0.000 0.193 81 E C 2.268 178.672 176.600 -0.327 0.000 0.988 81 E CA 0.636 56.878 56.400 -0.263 0.000 0.804 81 E CB -0.625 28.925 29.700 -0.250 0.000 0.745 81 E HN 0.326 nan 8.360 nan 0.000 0.458 82 V N 1.552 121.134 119.914 -0.554 0.000 2.407 82 V HA -0.251 3.869 4.120 0.000 0.000 0.248 82 V C 2.394 178.363 176.094 -0.207 0.000 1.055 82 V CA 1.720 63.710 62.300 -0.516 0.000 1.049 82 V CB -0.782 30.484 31.823 -0.928 0.000 0.662 82 V HN 0.248 nan 8.190 nan 0.000 0.455 83 A N -0.327 122.373 122.820 -0.201 0.000 1.902 83 A HA -0.245 4.075 4.320 0.000 0.000 0.217 83 A C 2.042 179.623 177.584 -0.004 0.000 1.181 83 A CA 1.945 53.926 52.037 -0.094 0.000 0.623 83 A CB -0.583 18.342 19.000 -0.125 0.000 0.818 83 A HN 0.530 nan 8.150 nan 0.000 0.443 84 D N -0.518 119.853 120.400 -0.049 0.000 2.097 84 D HA -0.126 4.514 4.640 0.000 0.000 0.195 84 D C 2.287 178.588 176.300 0.000 0.000 0.989 84 D CA 1.630 55.615 54.000 -0.025 0.000 0.827 84 D CB -0.404 40.365 40.800 -0.053 0.000 0.966 84 D HN 0.409 nan 8.370 nan 0.000 0.456 85 S N -0.339 115.354 115.700 -0.012 0.000 2.359 85 S HA -0.209 4.261 4.470 0.000 0.000 0.224 85 S C 1.942 176.573 174.600 0.053 0.000 1.035 85 S CA 0.892 59.099 58.200 0.013 0.000 1.018 85 S CB -0.566 62.646 63.200 0.021 0.000 0.876 85 S HN 0.246 nan 8.310 nan 0.000 0.448 86 F N 1.290 121.218 119.950 -0.037 0.000 2.065 86 F HA -0.111 4.416 4.527 0.000 0.000 0.298 86 F C 1.852 177.631 175.800 -0.035 0.000 1.112 86 F CA 1.599 59.586 58.000 -0.022 0.000 1.212 86 F CB -0.422 38.566 39.000 -0.021 0.000 0.975 86 F HN 0.233 nan 8.300 nan 0.000 0.476 87 L N 0.225 121.565 121.223 0.195 0.000 2.046 87 L HA -0.126 4.214 4.340 0.000 0.000 0.208 87 L C 2.680 179.521 176.870 -0.050 0.000 1.077 87 L CA 1.796 56.683 54.840 0.079 0.000 0.747 87 L CB -1.411 40.697 42.059 0.082 0.000 0.896 87 L HN 0.223 nan 8.230 nan 0.000 0.432 88 A N -1.152 121.638 122.820 -0.051 0.000 1.940 88 A HA -0.242 4.078 4.320 0.000 0.000 0.219 88 A C 2.312 179.818 177.584 -0.130 0.000 1.176 88 A CA 1.745 53.732 52.037 -0.083 0.000 0.631 88 A CB -0.535 18.430 19.000 -0.058 0.000 0.814 88 A HN 0.431 nan 8.150 nan 0.000 0.446 89 E N 0.013 120.117 120.200 -0.159 0.000 2.338 89 E HA -0.131 4.219 4.350 0.000 0.000 0.197 89 E C 0.603 177.070 176.600 -0.222 0.000 1.007 89 E CA 0.656 56.941 56.400 -0.191 0.000 0.849 89 E CB -0.022 29.543 29.700 -0.226 0.000 0.774 89 E HN 0.342 nan 8.360 nan 0.000 0.506 90 K N 0.585 120.845 120.400 -0.233 0.000 2.458 90 K HA 0.027 4.347 4.320 0.000 0.000 0.194 90 K C 1.634 178.109 176.600 -0.208 0.000 1.024 90 K CA -0.079 56.082 56.287 -0.209 0.000 1.108 90 K CB -0.054 32.339 32.500 -0.179 0.000 0.846 90 K HN 0.129 nan 8.250 nan 0.000 0.518 91 R N 2.177 122.520 120.500 -0.262 0.000 2.094 91 R HA -0.182 4.158 4.340 0.000 0.000 0.239 91 R C 1.889 177.860 176.300 -0.548 0.000 1.137 91 R CA 2.059 57.894 56.100 -0.442 0.000 0.943 91 R CB 0.087 30.097 30.300 -0.483 0.000 0.850 91 R HN 0.285 nan 8.270 nan 0.000 0.433 92 E N 0.491 120.496 120.200 -0.325 0.000 2.150 92 E HA -0.239 4.111 4.350 0.000 0.000 0.193 92 E C 1.646 178.215 176.600 -0.052 0.000 0.985 92 E CA 1.292 57.601 56.400 -0.152 0.000 0.814 92 E CB -0.297 29.376 29.700 -0.044 0.000 0.752 92 E HN 0.584 nan 8.360 nan 0.000 0.466 93 Q N 0.762 120.514 119.800 -0.081 0.000 2.119 93 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 93 Q C 2.548 178.545 176.000 -0.005 0.000 0.972 93 Q CA 1.566 57.350 55.803 -0.032 0.000 0.847 93 Q CB -0.058 28.651 28.738 -0.048 0.000 0.903 93 Q HN 0.163 nan 8.270 nan 0.000 0.433 94 V N 0.314 120.201 119.914 -0.046 0.000 2.295 94 V HA -0.275 3.845 4.120 0.000 0.000 0.246 94 V C 1.987 178.172 176.094 0.152 0.000 1.049 94 V CA 1.716 64.024 62.300 0.013 0.000 1.024 94 V CB -0.762 31.037 31.823 -0.040 0.000 0.648 94 V HN 0.335 nan 8.190 nan 0.000 0.447 95 Y N 0.396 120.708 120.300 0.021 0.000 2.207 95 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 95 Y C 2.971 178.906 175.900 0.059 0.000 1.156 95 Y CA 1.254 59.383 58.100 0.049 0.000 1.182 95 Y CB -1.279 37.214 38.460 0.055 0.000 0.979 95 Y HN 0.290 nan 8.280 nan 0.000 0.521 96 S N -0.250 115.572 115.700 0.204 0.000 2.368 96 S HA -0.154 4.316 4.470 0.000 0.000 0.225 96 S C 2.152 176.810 174.600 0.096 0.000 1.030 96 S CA 1.174 59.448 58.200 0.123 0.000 0.999 96 S CB -0.011 63.237 63.200 0.080 0.000 0.844 96 S HN 0.269 nan 8.310 nan 0.000 0.459 97 K N 0.922 121.376 120.400 0.089 0.000 2.057 97 K HA -0.016 4.304 4.320 0.000 0.000 0.207 97 K C 2.106 178.752 176.600 0.077 0.000 1.049 97 K CA 0.820 57.148 56.287 0.069 0.000 0.931 97 K CB -1.071 31.464 32.500 0.058 0.000 0.714 97 K HN 0.400 nan 8.250 nan 0.000 0.440 98 L N 1.139 122.428 121.223 0.109 0.000 2.012 98 L HA -0.168 4.172 4.340 0.000 0.000 0.210 98 L C 2.250 179.172 176.870 0.086 0.000 1.073 98 L CA 1.676 56.582 54.840 0.109 0.000 0.748 98 L CB -0.399 41.751 42.059 0.152 0.000 0.891 98 L HN 0.082 nan 8.230 nan 0.000 0.431 99 M N -1.064 118.591 119.600 0.091 0.000 2.159 99 M HA -0.207 4.273 4.480 0.000 0.000 0.263 99 M C 2.268 178.583 176.300 0.025 0.000 1.063 99 M CA 1.561 56.891 55.300 0.049 0.000 1.110 99 M CB -1.179 31.457 32.600 0.060 0.000 1.374 99 M HN 0.435 nan 8.290 nan 0.000 0.411 100 Q N -0.071 119.751 119.800 0.036 0.000 2.096 100 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 100 Q C 2.178 178.188 176.000 0.017 0.000 0.982 100 Q CA 1.181 56.998 55.803 0.024 0.000 0.850 100 Q CB -0.245 28.510 28.738 0.029 0.000 0.901 100 Q HN 0.484 nan 8.270 nan 0.000 0.422 101 L N 0.115 121.352 121.223 0.024 0.000 2.141 101 L HA -0.168 4.172 4.340 0.000 0.000 0.209 101 L C 2.256 179.130 176.870 0.006 0.000 1.094 101 L CA 0.818 55.669 54.840 0.018 0.000 0.763 101 L CB -0.322 41.753 42.059 0.028 0.000 0.908 101 L HN 0.269 nan 8.230 nan 0.000 0.437 102 I N -0.337 120.232 120.570 -0.001 0.000 2.252 102 I HA -0.272 3.898 4.170 0.000 0.000 0.245 102 I C 2.061 178.159 176.117 -0.032 0.000 1.102 102 I CA 1.333 62.618 61.300 -0.026 0.000 1.385 102 I CB -0.055 37.908 38.000 -0.061 0.000 1.064 102 I HN 0.216 nan 8.210 nan 0.000 0.414 103 L N 0.130 121.337 121.223 -0.026 0.000 2.567 103 L HA 0.206 4.546 4.340 0.000 0.000 0.225 103 L C 1.499 178.360 176.870 -0.014 0.000 1.119 103 L CA -0.341 54.484 54.840 -0.026 0.000 0.871 103 L CB -0.633 41.411 42.059 -0.025 0.000 1.036 103 L HN 0.170 nan 8.230 nan 0.000 0.459 104 G N 0.719 109.515 108.800 -0.007 0.000 2.653 104 G HA2 0.127 4.087 3.960 0.000 0.000 0.265 104 G HA3 0.127 4.087 3.960 0.000 0.000 0.265 104 G C -1.496 173.402 174.900 -0.005 0.000 1.237 104 G CA -0.563 44.535 45.100 -0.003 0.000 0.946 104 G HN -0.003 nan 8.290 nan 0.000 0.522 105 P HA -0.005 nan 4.420 nan 0.000 0.233 105 P C 0.119 177.417 177.300 -0.002 0.000 1.167 105 P CA 0.915 64.013 63.100 -0.003 0.000 0.770 105 P CB 0.399 32.099 31.700 -0.001 0.000 0.837 106 Q N 0.546 120.345 119.800 -0.001 0.000 2.907 106 Q HA 0.347 4.687 4.340 0.000 0.000 0.262 106 Q C -2.553 173.446 176.000 -0.001 0.000 0.997 106 Q CA -1.968 53.835 55.803 -0.000 0.000 0.797 106 Q CB 0.718 29.457 28.738 0.002 0.000 1.228 106 Q HN 0.167 nan 8.270 nan 0.000 0.466 107 P HA -0.083 nan 4.420 nan 0.000 0.262 107 P C -0.280 177.018 177.300 -0.003 0.000 1.182 107 P CA 0.385 63.481 63.100 -0.007 0.000 0.761 107 P CB 0.762 32.453 31.700 -0.015 0.000 0.795 108 S N 2.845 118.546 115.700 0.001 0.000 2.411 108 S HA 0.131 4.602 4.470 0.000 0.000 0.294 108 S C 1.256 175.862 174.600 0.009 0.000 1.115 108 S CA -0.723 57.482 58.200 0.008 0.000 1.071 108 S CB -0.050 63.159 63.200 0.015 0.000 0.967 108 S HN 0.145 nan 8.310 nan 0.000 0.488 109 V N 5.777 125.697 119.914 0.009 0.000 2.515 109 V HA -0.077 4.043 4.120 0.000 0.000 0.250 109 V C 2.609 178.715 176.094 0.021 0.000 1.058 109 V CA 1.834 64.141 62.300 0.012 0.000 1.064 109 V CB -0.765 31.064 31.823 0.009 0.000 0.675 109 V HN 0.786 nan 8.190 nan 0.000 0.461 110 K N 1.619 122.032 120.400 0.021 0.000 2.057 110 K HA -0.080 4.240 4.320 0.000 0.000 0.207 110 K C 2.060 178.683 176.600 0.038 0.000 1.049 110 K CA 1.825 58.128 56.287 0.027 0.000 0.931 110 K CB -0.797 31.716 32.500 0.022 0.000 0.714 110 K HN 0.376 nan 8.250 nan 0.000 0.440 111 A N 0.527 123.370 122.820 0.039 0.000 1.933 111 A HA -0.133 4.187 4.320 0.000 0.000 0.218 111 A C 2.225 179.857 177.584 0.080 0.000 1.175 111 A CA 1.898 53.968 52.037 0.056 0.000 0.628 111 A CB -0.515 18.513 19.000 0.047 0.000 0.814 111 A HN 0.405 nan 8.150 nan 0.000 0.444 112 M N -1.018 118.615 119.600 0.055 0.000 2.108 112 M HA -0.230 4.250 4.480 0.000 0.000 0.261 112 M C 2.501 178.868 176.300 0.111 0.000 1.066 112 M CA 1.995 57.334 55.300 0.064 0.000 1.107 112 M CB -0.400 32.210 32.600 0.017 0.000 1.356 112 M HN 0.638 nan 8.290 nan 0.000 0.406 113 Q N 1.064 120.909 119.800 0.075 0.000 2.050 113 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 113 Q C 1.993 178.038 176.000 0.075 0.000 0.980 113 Q CA 1.470 57.314 55.803 0.068 0.000 0.840 113 Q CB -0.112 28.652 28.738 0.042 0.000 0.898 113 Q HN 0.550 nan 8.270 nan 0.000 0.424 114 L N -0.311 120.954 121.223 0.070 0.000 2.046 114 L HA -0.207 4.133 4.340 0.000 0.000 0.208 114 L C 2.480 179.374 176.870 0.040 0.000 1.077 114 L CA 1.476 56.342 54.840 0.044 0.000 0.747 114 L CB -0.753 41.333 42.059 0.045 0.000 0.896 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 Y N 0.745 121.040 120.300 -0.008 0.000 2.128 115 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 115 Y C 2.660 178.606 175.900 0.076 0.000 1.154 115 Y CA 1.925 60.034 58.100 0.016 0.000 1.149 115 Y CB -0.137 38.350 38.460 0.046 0.000 0.976 115 Y HN 0.040 nan 8.280 nan 0.000 0.505 116 M N -0.289 119.470 119.600 0.265 0.000 2.175 116 M HA -0.252 4.228 4.480 0.000 0.000 0.264 116 M C 2.197 178.533 176.300 0.061 0.000 1.063 116 M CA 1.802 57.225 55.300 0.206 0.000 1.119 116 M CB -0.347 32.363 32.600 0.184 0.000 1.377 116 M HN 0.328 nan 8.290 nan 0.000 0.415 117 Q N -0.259 119.544 119.800 0.005 0.000 2.124 117 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 117 Q C 2.064 177.980 176.000 -0.142 0.000 0.977 117 Q CA 1.202 56.978 55.803 -0.045 0.000 0.850 117 Q CB -0.240 28.477 28.738 -0.034 0.000 0.901 117 Q HN 0.286 nan 8.270 nan 0.000 0.429 118 R N 0.548 120.882 120.500 -0.277 0.000 2.103 118 R HA -0.158 4.182 4.340 0.000 0.000 0.242 118 R C 0.855 176.741 176.300 -0.689 0.000 1.142 118 R CA 1.622 57.384 56.100 -0.563 0.000 0.960 118 R CB -0.255 29.509 30.300 -0.895 0.000 0.858 118 R HN 0.180 nan 8.270 nan 0.000 0.439 119 F N -0.491 119.337 119.950 -0.204 0.000 2.641 119 F HA 0.382 4.909 4.527 0.000 0.000 0.302 119 F C 1.263 177.013 175.800 -0.084 0.000 1.098 119 F CA 0.118 58.023 58.000 -0.158 0.000 1.318 119 F CB 0.480 39.353 39.000 -0.213 0.000 1.035 119 F HN 0.250 nan 8.300 nan 0.000 0.551 120 G N 1.164 109.978 108.800 0.022 0.000 2.305 120 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 120 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 120 G C 0.832 175.760 174.900 0.048 0.000 1.036 120 G CA 0.505 45.619 45.100 0.023 0.000 0.887 120 G HN 0.495 nan 8.290 nan 0.000 0.505 121 L N -1.395 119.868 121.223 0.067 0.000 2.529 121 L HA 0.330 4.670 4.340 0.000 0.000 0.223 121 L C 1.293 178.194 176.870 0.052 0.000 1.113 121 L CA 0.250 55.133 54.840 0.072 0.000 0.861 121 L CB 0.020 42.145 42.059 0.109 0.000 1.012 121 L HN 0.243 nan 8.230 nan 0.000 0.461 122 L N 0.029 121.277 121.223 0.041 0.000 2.296 122 L HA 0.393 4.733 4.340 0.000 0.000 0.286 122 L C -0.319 176.563 176.870 0.021 0.000 1.023 122 L CA -0.135 54.724 54.840 0.031 0.000 0.812 122 L CB 1.619 43.697 42.059 0.030 0.000 1.223 122 L HN -0.131 nan 8.230 nan 0.000 0.421 123 T N 1.161 115.726 114.554 0.018 0.000 2.823 123 T HA 0.334 4.684 4.350 0.000 0.000 0.279 123 T C -0.793 173.914 174.700 0.011 0.000 0.998 123 T CA -0.669 61.439 62.100 0.013 0.000 0.994 123 T CB 1.420 70.296 68.868 0.013 0.000 0.960 123 T HN 0.373 nan 8.240 nan 0.000 0.448 124 D N 2.586 122.991 120.400 0.009 0.000 2.256 124 D HA 0.250 4.890 4.640 0.000 0.000 0.240 124 D C -0.134 176.169 176.300 0.006 0.000 1.062 124 D CA -0.443 53.561 54.000 0.007 0.000 0.832 124 D CB 1.888 42.692 40.800 0.006 0.000 1.135 124 D HN 0.330 nan 8.370 nan 0.000 0.484 125 K N 2.030 122.434 120.400 0.006 0.000 2.183 125 K HA 0.334 4.654 4.320 0.000 0.000 0.274 125 K C -0.795 175.807 176.600 0.004 0.000 1.009 125 K CA -0.557 55.733 56.287 0.005 0.000 0.888 125 K CB 0.780 33.282 32.500 0.005 0.000 1.078 125 K HN 0.052 nan 8.250 nan 0.000 0.459 126 K N 2.139 122.540 120.400 0.003 0.000 2.397 126 K HA 0.363 4.684 4.320 0.000 0.000 0.253 126 K C -1.493 175.109 176.600 0.002 0.000 0.932 126 K CA -0.637 55.651 56.287 0.003 0.000 0.795 126 K CB 2.315 34.816 32.500 0.002 0.000 1.159 126 K HN 0.215 nan 8.250 nan 0.000 0.424 127 V N 4.969 124.884 119.914 0.002 0.000 2.357 127 V HA 0.481 4.602 4.120 0.000 0.000 0.284 127 V C -0.443 175.652 176.094 0.002 0.000 1.018 127 V CA -0.710 61.591 62.300 0.002 0.000 0.841 127 V CB 0.896 32.721 31.823 0.002 0.000 0.991 127 V HN 0.629 nan 8.190 nan 0.000 0.437 128 I N 4.367 124.937 120.570 0.001 0.000 2.404 128 I HA 0.512 4.682 4.170 0.000 0.000 0.293 128 I C -0.037 176.080 176.117 0.001 0.000 0.992 128 I CA -0.404 60.897 61.300 0.001 0.000 1.149 128 I CB 1.971 39.972 38.000 0.001 0.000 1.315 128 I HN 0.564 nan 8.210 nan 0.000 0.446 129 E N 3.011 123.212 120.200 0.001 0.000 2.212 129 E HA 0.556 4.906 4.350 0.000 0.000 0.268 129 E C -0.008 176.592 176.600 0.001 0.000 0.902 129 E CA -0.563 55.838 56.400 0.001 0.000 0.779 129 E CB 2.079 31.780 29.700 0.001 0.000 1.172 129 E HN 0.722 nan 8.360 nan 0.000 0.409 130 G N 0.000 108.800 108.800 0.001 0.000 5.446 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 45.100 45.100 0.001 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925