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 2j00_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.952 121.505 120.570 -0.029 0.000 2.410 3 I HA 0.449 4.619 4.170 0.000 0.000 0.286 3 I C 0.080 176.188 176.117 -0.015 0.000 1.009 3 I CA -0.461 60.827 61.300 -0.020 0.000 1.111 3 I CB 0.683 38.670 38.000 -0.021 0.000 1.262 3 I HN 0.396 nan 8.210 nan 0.000 0.443 4 T N 2.909 117.457 114.554 -0.010 0.000 2.934 4 T HA 0.119 4.469 4.350 0.000 0.000 0.306 4 T C 1.090 175.787 174.700 -0.006 0.000 1.042 4 T CA -0.148 61.947 62.100 -0.007 0.000 1.145 4 T CB 0.888 69.754 68.868 -0.004 0.000 0.982 4 T HN 0.750 nan 8.240 nan 0.000 0.544 5 K N 2.320 122.716 120.400 -0.006 0.000 2.074 5 K HA -0.215 4.105 4.320 0.000 0.000 0.209 5 K C 2.292 178.892 176.600 0.000 0.000 1.048 5 K CA 2.145 58.429 56.287 -0.004 0.000 0.926 5 K CB -0.199 32.299 32.500 -0.004 0.000 0.713 5 K HN 0.769 nan 8.250 nan 0.000 0.444 6 E N 0.855 121.056 120.200 0.001 0.000 2.070 6 E HA -0.253 4.097 4.350 0.000 0.000 0.197 6 E C 2.186 178.791 176.600 0.008 0.000 1.004 6 E CA 1.386 57.788 56.400 0.004 0.000 0.805 6 E CB -0.040 29.662 29.700 0.003 0.000 0.744 6 E HN 0.388 nan 8.360 nan 0.000 0.451 7 E N 1.091 121.295 120.200 0.007 0.000 2.072 7 E HA -0.184 4.166 4.350 0.000 0.000 0.190 7 E C 2.085 178.695 176.600 0.016 0.000 0.982 7 E CA 0.761 57.168 56.400 0.012 0.000 0.803 7 E CB 0.108 29.812 29.700 0.008 0.000 0.755 7 E HN 0.028 nan 8.360 nan 0.000 0.453 8 K N 0.143 120.547 120.400 0.007 0.000 2.044 8 K HA -0.248 4.072 4.320 0.000 0.000 0.210 8 K C 2.267 178.876 176.600 0.015 0.000 1.049 8 K CA 1.658 57.947 56.287 0.004 0.000 0.927 8 K CB 0.066 32.562 32.500 -0.006 0.000 0.713 8 K HN 0.073 nan 8.250 nan 0.000 0.443 9 Q N 1.063 120.872 119.800 0.016 0.000 2.002 9 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 9 Q C 2.022 178.046 176.000 0.040 0.000 0.988 9 Q CA 1.820 57.636 55.803 0.022 0.000 0.843 9 Q CB -0.578 28.169 28.738 0.015 0.000 0.908 9 Q HN 0.224 nan 8.270 nan 0.000 0.420 10 K N 0.879 121.301 120.400 0.037 0.000 2.117 10 K HA -0.213 4.107 4.320 0.000 0.000 0.215 10 K C 1.895 178.550 176.600 0.091 0.000 1.053 10 K CA 2.171 58.485 56.287 0.046 0.000 0.935 10 K CB -0.888 31.635 32.500 0.039 0.000 0.719 10 K HN 0.086 nan 8.250 nan 0.000 0.460 11 V N 0.919 120.908 119.914 0.125 0.000 2.214 11 V HA -0.285 3.835 4.120 0.000 0.000 0.244 11 V C 2.437 178.719 176.094 0.314 0.000 1.045 11 V CA 2.350 64.801 62.300 0.252 0.000 0.993 11 V CB -0.535 31.352 31.823 0.107 0.000 0.633 11 V HN 0.389 nan 8.190 nan 0.000 0.449 12 I N -0.201 120.457 120.570 0.147 0.000 2.093 12 I HA -0.460 3.710 4.170 0.000 0.000 0.239 12 I C 2.795 178.980 176.117 0.114 0.000 1.026 12 I CA 2.293 63.659 61.300 0.110 0.000 1.295 12 I CB -0.639 37.382 38.000 0.035 0.000 1.007 12 I HN 0.428 nan 8.210 nan 0.000 0.401 13 Q N -0.252 119.587 119.800 0.064 0.000 2.248 13 Q HA -0.296 4.044 4.340 0.000 0.000 0.208 13 Q C 2.019 178.019 176.000 -0.001 0.000 0.984 13 Q CA 1.813 57.630 55.803 0.024 0.000 0.875 13 Q CB -0.193 28.553 28.738 0.013 0.000 0.910 13 Q HN 0.425 nan 8.270 nan 0.000 0.433 14 E N -0.176 120.033 120.200 0.015 0.000 2.285 14 E HA -0.099 4.251 4.350 0.000 0.000 0.194 14 E C 0.638 176.986 176.600 -0.419 0.000 0.997 14 E CA 0.926 57.205 56.400 -0.201 0.000 0.845 14 E CB 0.149 29.686 29.700 -0.272 0.000 0.782 14 E HN 0.320 nan 8.360 nan 0.000 0.491 15 F N -0.192 119.730 119.950 -0.047 0.000 2.706 15 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 15 F C 0.782 176.526 175.800 -0.092 0.000 1.095 15 F CA -0.032 57.936 58.000 -0.054 0.000 1.244 15 F CB -0.216 38.757 39.000 -0.045 0.000 1.063 15 F HN -0.071 nan 8.300 nan 0.000 0.582 16 A N 1.497 124.331 122.820 0.024 0.000 2.561 16 A HA 0.033 4.353 4.320 0.000 0.000 0.251 16 A C 1.525 178.998 177.584 -0.186 0.000 1.062 16 A CA -0.164 51.786 52.037 -0.145 0.000 0.761 16 A CB 0.188 19.092 19.000 -0.160 0.000 0.986 16 A HN 0.230 nan 8.150 nan 0.000 0.510 17 R N 1.036 121.358 120.500 -0.296 0.000 2.341 17 R HA -0.005 4.335 4.340 0.000 0.000 0.213 17 R C -0.439 175.859 176.300 -0.003 0.000 1.082 17 R CA 0.872 56.892 56.100 -0.132 0.000 1.017 17 R CB -0.993 29.277 30.300 -0.050 0.000 0.860 17 R HN 0.850 nan 8.270 nan 0.000 0.473 18 F N -3.778 116.190 119.950 0.030 0.000 2.769 18 F HA 0.431 4.958 4.527 0.000 0.000 0.313 18 F C -3.103 172.709 175.800 0.020 0.000 1.146 18 F CA -3.590 54.422 58.000 0.021 0.000 0.934 18 F CB 0.187 39.199 39.000 0.020 0.000 1.283 18 F HN -0.320 nan 8.300 nan 0.000 0.443 19 P HA 0.329 nan 4.420 nan 0.000 0.263 19 P C 0.658 178.127 177.300 0.282 0.000 1.175 19 P CA 2.396 65.615 63.100 0.199 0.000 0.761 19 P CB 0.410 32.200 31.700 0.151 0.000 0.794 20 G N 2.986 111.870 108.800 0.139 0.000 2.650 20 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 20 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 20 G C -0.314 174.609 174.900 0.038 0.000 1.263 20 G CA 0.310 45.492 45.100 0.136 0.000 0.960 20 G HN 0.745 nan 8.290 nan 0.000 0.548 21 D N 0.105 120.547 120.400 0.071 0.000 3.508 21 D HA -0.080 4.560 4.640 0.000 0.000 0.232 21 D C 1.418 177.654 176.300 -0.108 0.000 1.131 21 D CA 2.284 56.149 54.000 -0.225 0.000 1.040 21 D CB -1.144 39.135 40.800 -0.868 0.000 0.879 21 D HN 1.538 nan 8.370 nan 0.000 0.407 22 T N -0.127 114.415 114.554 -0.019 0.000 3.081 22 T HA 0.421 4.771 4.350 0.000 0.000 0.255 22 T C 1.079 175.761 174.700 -0.029 0.000 1.113 22 T CA 0.744 62.835 62.100 -0.015 0.000 1.082 22 T CB 0.745 69.618 68.868 0.009 0.000 0.939 22 T HN 0.472 nan 8.240 nan 0.000 0.506 23 G N 0.237 109.015 108.800 -0.037 0.000 3.135 23 G HA2 0.635 4.595 3.960 0.000 0.000 0.278 23 G HA3 0.635 4.595 3.960 0.000 0.000 0.278 23 G C -0.736 174.129 174.900 -0.057 0.000 1.302 23 G CA -0.253 44.823 45.100 -0.040 0.000 0.880 23 G HN 1.249 nan 8.290 nan 0.000 0.574 24 S N -3.461 112.211 115.700 -0.047 0.000 4.093 24 S HA -0.061 4.409 4.470 0.000 0.000 0.655 24 S C 0.835 175.408 174.600 -0.046 0.000 0.750 24 S CA 0.832 59.008 58.200 -0.041 0.000 0.971 24 S CB -1.030 62.140 63.200 -0.049 0.000 0.448 24 S HN 1.292 nan 8.310 nan 0.000 0.867 25 T N 2.037 116.577 114.554 -0.023 0.000 2.564 25 T HA -0.063 4.287 4.350 0.000 0.000 0.259 25 T C 1.710 176.410 174.700 -0.000 0.000 1.087 25 T CA 1.734 63.829 62.100 -0.008 0.000 1.184 25 T CB -0.913 67.994 68.868 0.064 0.000 0.864 25 T HN 0.731 nan 8.240 nan 0.000 0.403 26 E N 0.950 121.172 120.200 0.037 0.000 2.149 26 E HA -0.182 4.168 4.350 0.000 0.000 0.215 26 E C 2.376 178.955 176.600 -0.035 0.000 1.055 26 E CA 1.292 57.725 56.400 0.055 0.000 0.870 26 E CB -1.237 28.524 29.700 0.103 0.000 0.764 26 E HN 0.373 nan 8.360 nan 0.000 0.463 27 V N 1.442 121.329 119.914 -0.046 0.000 2.221 27 V HA -0.281 3.839 4.120 0.000 0.000 0.240 27 V C 2.571 178.576 176.094 -0.149 0.000 1.041 27 V CA 2.113 64.349 62.300 -0.108 0.000 0.991 27 V CB -0.937 30.845 31.823 -0.068 0.000 0.634 27 V HN 0.226 nan 8.190 nan 0.000 0.450 28 Q N -0.373 119.367 119.800 -0.099 0.000 2.250 28 Q HA -0.275 4.065 4.340 0.000 0.000 0.215 28 Q C 2.188 178.122 176.000 -0.109 0.000 1.002 28 Q CA 2.466 58.213 55.803 -0.093 0.000 0.910 28 Q CB -0.579 28.114 28.738 -0.074 0.000 0.939 28 Q HN 0.598 nan 8.270 nan 0.000 0.416 29 V N 0.376 120.221 119.914 -0.114 0.000 2.239 29 V HA -0.267 3.853 4.120 0.000 0.000 0.242 29 V C 2.278 178.247 176.094 -0.209 0.000 1.038 29 V CA 1.712 63.943 62.300 -0.115 0.000 1.002 29 V CB -1.238 30.546 31.823 -0.065 0.000 0.641 29 V HN 0.474 nan 8.190 nan 0.000 0.449 30 A N -0.145 122.445 122.820 -0.384 0.000 1.896 30 A HA -0.287 4.033 4.320 0.000 0.000 0.220 30 A C 2.175 179.515 177.584 -0.407 0.000 1.206 30 A CA 2.508 54.133 52.037 -0.688 0.000 0.647 30 A CB -0.811 17.217 19.000 -1.619 0.000 0.828 30 A HN 0.409 nan 8.150 nan 0.000 0.455 31 L N -0.596 120.449 121.223 -0.296 0.000 1.970 31 L HA -0.175 4.165 4.340 0.000 0.000 0.212 31 L C 2.627 179.421 176.870 -0.126 0.000 1.071 31 L CA 1.834 56.570 54.840 -0.173 0.000 0.751 31 L CB -0.735 41.249 42.059 -0.125 0.000 0.889 31 L HN 0.444 nan 8.230 nan 0.000 0.432 32 L N -1.382 119.775 121.223 -0.110 0.000 2.021 32 L HA -0.354 3.986 4.340 0.000 0.000 0.215 32 L C 2.395 179.222 176.870 -0.073 0.000 1.074 32 L CA 2.001 56.794 54.840 -0.077 0.000 0.760 32 L CB -1.148 40.873 42.059 -0.064 0.000 0.889 32 L HN 0.374 nan 8.230 nan 0.000 0.433 33 T N 0.268 114.768 114.554 -0.090 0.000 2.544 33 T HA -0.298 4.052 4.350 0.000 0.000 0.264 33 T C 1.799 176.463 174.700 -0.060 0.000 1.096 33 T CA 1.925 63.982 62.100 -0.072 0.000 1.181 33 T CB -0.550 68.264 68.868 -0.090 0.000 0.864 33 T HN 0.150 nan 8.240 nan 0.000 0.415 34 L N 1.237 122.415 121.223 -0.076 0.000 2.011 34 L HA -0.262 4.078 4.340 0.000 0.000 0.225 34 L C 2.586 179.433 176.870 -0.039 0.000 1.084 34 L CA 1.967 56.777 54.840 -0.049 0.000 0.791 34 L CB -0.480 41.546 42.059 -0.055 0.000 0.898 34 L HN 0.198 nan 8.230 nan 0.000 0.440 35 R N -0.778 119.694 120.500 -0.047 0.000 2.083 35 R HA -0.180 4.160 4.340 0.000 0.000 0.237 35 R C 2.261 178.541 176.300 -0.033 0.000 1.137 35 R CA 2.009 58.085 56.100 -0.040 0.000 0.951 35 R CB -0.606 29.668 30.300 -0.043 0.000 0.851 35 R HN 0.451 nan 8.270 nan 0.000 0.434 36 I N 1.374 121.924 120.570 -0.034 0.000 2.052 36 I HA -0.393 3.777 4.170 0.000 0.000 0.235 36 I C 1.929 178.035 176.117 -0.020 0.000 1.046 36 I CA 1.853 63.135 61.300 -0.030 0.000 1.308 36 I CB -0.703 37.279 38.000 -0.030 0.000 1.031 36 I HN 0.332 nan 8.210 nan 0.000 0.395 37 N N 0.213 118.904 118.700 -0.015 0.000 2.037 37 N HA -0.239 4.501 4.740 0.000 0.000 0.196 37 N C 2.038 177.551 175.510 0.005 0.000 1.034 37 N CA 1.038 54.086 53.050 -0.003 0.000 0.861 37 N CB -0.222 38.264 38.487 -0.001 0.000 1.039 37 N HN 0.270 nan 8.380 nan 0.000 0.427 38 R N 1.385 121.885 120.500 -0.000 0.000 2.122 38 R HA -0.144 4.196 4.340 0.000 0.000 0.236 38 R C 2.247 178.561 176.300 0.022 0.000 1.129 38 R CA 1.081 57.183 56.100 0.004 0.000 0.925 38 R CB -1.365 28.925 30.300 -0.016 0.000 0.850 38 R HN 0.323 nan 8.270 nan 0.000 0.431 39 L N 1.061 122.288 121.223 0.008 0.000 2.079 39 L HA -0.189 4.151 4.340 0.000 0.000 0.210 39 L C 2.318 179.229 176.870 0.068 0.000 1.081 39 L CA 2.074 56.936 54.840 0.035 0.000 0.752 39 L CB -1.017 41.041 42.059 -0.002 0.000 0.896 39 L HN 0.232 nan 8.230 nan 0.000 0.433 40 S N 0.042 115.755 115.700 0.020 0.000 2.398 40 S HA -0.294 4.176 4.470 0.000 0.000 0.220 40 S C 1.822 176.444 174.600 0.037 0.000 1.038 40 S CA 1.832 60.035 58.200 0.005 0.000 1.080 40 S CB -0.360 62.838 63.200 -0.004 0.000 1.039 40 S HN 0.516 nan 8.310 nan 0.000 0.419 41 E N 0.014 120.241 120.200 0.046 0.000 2.236 41 E HA -0.245 4.105 4.350 0.000 0.000 0.205 41 E C 1.703 178.364 176.600 0.103 0.000 1.028 41 E CA 1.898 58.334 56.400 0.060 0.000 0.827 41 E CB -0.515 29.218 29.700 0.056 0.000 0.735 41 E HN 0.786 nan 8.360 nan 0.000 0.470 42 H N -0.183 118.898 119.070 0.018 0.000 2.269 42 H HA -0.051 4.505 4.556 0.000 0.000 0.299 42 H C 1.893 177.284 175.328 0.104 0.000 1.058 42 H CA 2.194 58.260 56.048 0.030 0.000 1.246 42 H CB -0.667 29.066 29.762 -0.048 0.000 1.376 42 H HN 0.178 nan 8.280 nan 0.000 0.503 43 L N 0.365 121.452 121.223 -0.227 0.000 2.263 43 L HA -0.182 4.158 4.340 0.000 0.000 0.216 43 L C 2.521 179.350 176.870 -0.070 0.000 1.111 43 L CA 1.598 56.310 54.840 -0.213 0.000 0.773 43 L CB -0.533 41.489 42.059 -0.062 0.000 0.906 43 L HN 0.352 nan 8.230 nan 0.000 0.439 44 K N 0.051 120.437 120.400 -0.023 0.000 2.574 44 K HA -0.083 4.237 4.320 0.000 0.000 0.193 44 K C 1.287 177.879 176.600 -0.014 0.000 1.035 44 K CA 0.621 56.907 56.287 -0.001 0.000 0.982 44 K CB 0.283 32.791 32.500 0.014 0.000 0.795 44 K HN 0.228 nan 8.250 nan 0.000 0.491 45 V N -0.951 118.951 119.914 -0.019 0.000 3.250 45 V HA 0.042 4.162 4.120 0.000 0.000 0.240 45 V C -0.104 175.858 176.094 -0.220 0.000 1.275 45 V CA 0.155 62.413 62.300 -0.070 0.000 1.206 45 V CB 0.234 32.071 31.823 0.024 0.000 0.976 45 V HN 0.194 nan 8.190 nan 0.000 0.467 46 H N 1.182 120.100 119.070 -0.253 0.000 2.375 46 H HA 0.346 4.902 4.556 0.000 0.000 0.230 46 H C 1.243 176.453 175.328 -0.198 0.000 1.511 46 H CA -0.696 55.211 56.048 -0.234 0.000 1.215 46 H CB 0.204 29.768 29.762 -0.329 0.000 1.580 46 H HN 0.088 nan 8.280 nan 0.000 0.537 47 K N 0.777 121.139 120.400 -0.063 0.000 2.089 47 K HA -0.175 4.145 4.320 0.000 0.000 0.210 47 K C 1.432 177.925 176.600 -0.179 0.000 1.048 47 K CA 0.969 57.228 56.287 -0.046 0.000 0.926 47 K CB 0.078 32.566 32.500 -0.020 0.000 0.714 47 K HN 0.273 nan 8.250 nan 0.000 0.448 48 K N 1.348 121.634 120.400 -0.189 0.000 2.360 48 K HA -0.114 4.206 4.320 0.000 0.000 0.201 48 K C 0.363 176.727 176.600 -0.393 0.000 1.046 48 K CA 0.577 56.679 56.287 -0.308 0.000 0.945 48 K CB -0.479 31.947 32.500 -0.124 0.000 0.750 48 K HN 0.202 nan 8.250 nan 0.000 0.464 49 D N 0.870 121.157 120.400 -0.188 0.000 2.551 49 D HA -0.020 4.620 4.640 0.000 0.000 0.223 49 D C 0.961 177.273 176.300 0.020 0.000 1.144 49 D CA 0.082 54.062 54.000 -0.034 0.000 1.025 49 D CB 0.064 40.901 40.800 0.062 0.000 1.085 49 D HN 0.060 nan 8.370 nan 0.000 0.506 50 H N 1.725 120.891 119.070 0.160 0.000 2.307 50 H HA -0.084 4.472 4.556 0.000 0.000 0.303 50 H C 1.285 176.677 175.328 0.106 0.000 1.073 50 H CA 1.236 57.342 56.048 0.096 0.000 1.338 50 H CB -0.279 29.463 29.762 -0.033 0.000 1.389 50 H HN 0.564 nan 8.280 nan 0.000 0.503 51 H N 0.391 119.579 119.070 0.196 0.000 2.325 51 H HA -0.125 4.431 4.556 0.000 0.000 0.293 51 H C 2.472 177.878 175.328 0.129 0.000 1.106 51 H CA 1.904 58.031 56.048 0.131 0.000 1.247 51 H CB -0.201 29.613 29.762 0.086 0.000 1.359 51 H HN 0.151 nan 8.280 nan 0.000 0.488 52 S N -0.633 115.223 115.700 0.261 0.000 2.399 52 S HA -0.209 4.261 4.470 0.000 0.000 0.231 52 S C 1.988 176.690 174.600 0.171 0.000 1.022 52 S CA 0.966 59.276 58.200 0.183 0.000 0.983 52 S CB -0.257 63.059 63.200 0.193 0.000 0.803 52 S HN 0.559 nan 8.310 nan 0.000 0.480 53 H N 2.231 121.373 119.070 0.121 0.000 2.289 53 H HA -0.097 4.459 4.556 -0.000 0.000 0.296 53 H C 2.403 177.768 175.328 0.062 0.000 1.091 53 H CA 2.170 58.275 56.048 0.095 0.000 1.274 53 H CB -0.345 29.491 29.762 0.124 0.000 1.364 53 H HN 0.317 nan 8.280 nan 0.000 0.490 54 R N -0.016 120.648 120.500 0.273 0.000 2.162 54 R HA -0.181 4.160 4.340 0.000 0.000 0.245 54 R C 2.677 179.037 176.300 0.100 0.000 1.129 54 R CA 2.250 58.445 56.100 0.160 0.000 0.940 54 R CB -1.007 29.343 30.300 0.084 0.000 0.875 54 R HN 0.444 nan 8.270 nan 0.000 0.437 55 G N 1.202 110.050 108.800 0.080 0.000 2.505 55 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 55 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 55 G C 1.302 176.210 174.900 0.013 0.000 1.145 55 G CA 1.046 46.171 45.100 0.042 0.000 0.761 55 G HN 0.350 nan 8.290 nan 0.000 0.571 56 L N 0.802 122.017 121.223 -0.014 0.000 1.955 56 L HA -0.068 4.272 4.340 0.000 0.000 0.213 56 L C 2.877 179.729 176.870 -0.031 0.000 1.072 56 L CA 1.672 56.473 54.840 -0.064 0.000 0.755 56 L CB -0.829 41.111 42.059 -0.199 0.000 0.888 56 L HN 0.292 nan 8.230 nan 0.000 0.432 57 L N -1.396 119.828 121.223 0.001 0.000 2.040 57 L HA -0.403 3.937 4.340 0.000 0.000 0.228 57 L C 2.622 179.503 176.870 0.019 0.000 1.092 57 L CA 2.428 57.289 54.840 0.035 0.000 0.805 57 L CB -0.974 41.135 42.059 0.082 0.000 0.905 57 L HN 0.413 nan 8.230 nan 0.000 0.443 58 M N -0.964 118.648 119.600 0.020 0.000 2.255 58 M HA -0.316 4.164 4.480 0.000 0.000 0.260 58 M C 2.478 178.778 176.300 -0.000 0.000 1.069 58 M CA 2.116 57.422 55.300 0.010 0.000 1.089 58 M CB -0.540 32.066 32.600 0.011 0.000 1.269 58 M HN 0.243 nan 8.290 nan 0.000 0.434 59 M N -0.185 119.411 119.600 -0.007 0.000 2.103 59 M HA -0.268 4.212 4.480 0.000 0.000 0.255 59 M C 2.138 178.429 176.300 -0.014 0.000 1.074 59 M CA 1.737 57.028 55.300 -0.016 0.000 1.090 59 M CB -0.900 31.686 32.600 -0.023 0.000 1.325 59 M HN 0.197 nan 8.290 nan 0.000 0.403 60 V N 0.042 119.950 119.914 -0.011 0.000 2.255 60 V HA -0.231 3.889 4.120 0.000 0.000 0.247 60 V C 2.579 178.675 176.094 0.002 0.000 1.051 60 V CA 2.298 64.595 62.300 -0.005 0.000 1.018 60 V CB -1.832 29.991 31.823 -0.001 0.000 0.641 60 V HN 0.657 nan 8.190 nan 0.000 0.445 61 G N -1.019 107.784 108.800 0.005 0.000 2.433 61 G HA2 -0.355 3.605 3.960 0.000 0.000 0.216 61 G HA3 -0.355 3.605 3.960 0.000 0.000 0.216 61 G C 1.496 176.397 174.900 0.002 0.000 1.186 61 G CA 1.078 46.182 45.100 0.007 0.000 0.779 61 G HN 0.487 nan 8.290 nan 0.000 0.543 62 Q N 0.463 120.261 119.800 -0.004 0.000 2.156 62 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 62 Q C 2.459 178.453 176.000 -0.010 0.000 0.995 62 Q CA 2.326 58.123 55.803 -0.011 0.000 0.877 62 Q CB -0.367 28.361 28.738 -0.017 0.000 0.920 62 Q HN 0.582 nan 8.270 nan 0.000 0.416 63 R N -0.521 119.975 120.500 -0.008 0.000 2.075 63 R HA -0.131 4.209 4.340 0.000 0.000 0.232 63 R C 2.385 178.693 176.300 0.014 0.000 1.126 63 R CA 1.401 57.499 56.100 -0.002 0.000 0.963 63 R CB -0.250 30.048 30.300 -0.004 0.000 0.858 63 R HN 0.275 nan 8.270 nan 0.000 0.435 64 R N 0.347 120.856 120.500 0.015 0.000 2.113 64 R HA -0.229 4.111 4.340 0.000 0.000 0.231 64 R C 2.117 178.427 176.300 0.016 0.000 1.129 64 R CA 2.221 58.333 56.100 0.020 0.000 0.915 64 R CB -0.239 30.070 30.300 0.016 0.000 0.837 64 R HN 0.083 nan 8.270 nan 0.000 0.430 65 R N 0.207 120.714 120.500 0.011 0.000 2.222 65 R HA -0.238 4.102 4.340 0.000 0.000 0.235 65 R C 2.207 178.525 176.300 0.030 0.000 1.112 65 R CA 2.226 58.335 56.100 0.015 0.000 0.897 65 R CB -1.341 28.962 30.300 0.004 0.000 0.882 65 R HN 0.207 nan 8.270 nan 0.000 0.429 66 L N 0.290 121.525 121.223 0.019 0.000 1.965 66 L HA -0.249 4.091 4.340 0.000 0.000 0.226 66 L C 2.403 179.319 176.870 0.077 0.000 1.083 66 L CA 1.846 56.707 54.840 0.035 0.000 0.790 66 L CB -1.213 40.848 42.059 0.003 0.000 0.898 66 L HN 0.243 nan 8.230 nan 0.000 0.439 67 L N -1.261 119.994 121.223 0.052 0.000 2.064 67 L HA -0.337 4.003 4.340 0.000 0.000 0.216 67 L C 2.801 179.599 176.870 -0.120 0.000 1.077 67 L CA 1.687 56.542 54.840 0.025 0.000 0.766 67 L CB -0.489 41.628 42.059 0.096 0.000 0.890 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 R N -0.869 119.591 120.500 -0.066 0.000 2.080 68 R HA -0.270 4.070 4.340 0.000 0.000 0.236 68 R C 2.456 178.712 176.300 -0.073 0.000 1.137 68 R CA 2.228 58.270 56.100 -0.096 0.000 0.943 68 R CB -0.584 29.698 30.300 -0.030 0.000 0.846 68 R HN 0.348 nan 8.270 nan 0.000 0.431 69 Y N 0.952 121.195 120.300 -0.096 0.000 2.070 69 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 69 Y C 2.023 177.869 175.900 -0.090 0.000 1.148 69 Y CA 1.954 60.011 58.100 -0.071 0.000 1.125 69 Y CB -0.658 37.777 38.460 -0.041 0.000 0.975 69 Y HN 0.174 nan 8.280 nan 0.000 0.492 70 L N 1.177 122.473 121.223 0.122 0.000 1.951 70 L HA -0.341 3.998 4.340 0.000 0.000 0.222 70 L C 2.680 179.426 176.870 -0.208 0.000 1.078 70 L CA 2.704 57.551 54.840 0.011 0.000 0.778 70 L CB -1.538 40.590 42.059 0.114 0.000 0.893 70 L HN 0.577 nan 8.230 nan 0.000 0.436 71 Q N -0.788 118.745 119.800 -0.445 0.000 2.182 71 Q HA -0.357 3.983 4.340 0.000 0.000 0.213 71 Q C 2.399 178.232 176.000 -0.279 0.000 1.000 71 Q CA 2.639 58.093 55.803 -0.581 0.000 0.889 71 Q CB -0.208 28.017 28.738 -0.855 0.000 0.932 71 Q HN 0.553 nan 8.270 nan 0.000 0.415 72 R N -0.116 120.220 120.500 -0.274 0.000 2.064 72 R HA -0.131 4.209 4.340 0.000 0.000 0.228 72 R C 2.285 178.438 176.300 -0.246 0.000 1.144 72 R CA 1.734 57.695 56.100 -0.232 0.000 0.932 72 R CB -0.109 30.049 30.300 -0.237 0.000 0.833 72 R HN 0.248 nan 8.270 nan 0.000 0.429 73 E N 0.212 120.175 120.200 -0.393 0.000 2.070 73 E HA -0.160 4.190 4.350 0.000 0.000 0.197 73 E C -0.208 176.297 176.600 -0.158 0.000 1.004 73 E CA 1.347 57.543 56.400 -0.340 0.000 0.805 73 E CB -0.191 29.181 29.700 -0.547 0.000 0.744 73 E HN 0.371 nan 8.360 nan 0.000 0.451 74 D N -1.743 118.590 120.400 -0.111 0.000 2.891 74 D HA 0.092 4.732 4.640 0.000 0.000 0.224 74 D C -2.163 174.158 176.300 0.035 0.000 1.321 74 D CA -1.355 52.632 54.000 -0.021 0.000 0.929 74 D CB 2.064 42.874 40.800 0.016 0.000 1.551 74 D HN -0.274 nan 8.370 nan 0.000 0.574 75 P HA -0.076 nan 4.420 nan 0.000 0.216 75 P C 1.119 178.519 177.300 0.166 0.000 1.156 75 P CA 0.669 63.856 63.100 0.145 0.000 0.855 75 P CB 0.484 32.241 31.700 0.095 0.000 0.786 76 E N 2.130 122.385 120.200 0.093 0.000 2.081 76 E HA -0.247 4.103 4.350 0.000 0.000 0.235 76 E C 2.123 178.771 176.600 0.079 0.000 1.043 76 E CA 2.245 58.686 56.400 0.069 0.000 0.924 76 E CB -0.966 28.764 29.700 0.050 0.000 0.821 76 E HN 0.174 nan 8.360 nan 0.000 0.517 77 R N 0.042 120.595 120.500 0.089 0.000 2.377 77 R HA -0.150 4.190 4.340 0.000 0.000 0.207 77 R C 2.071 178.458 176.300 0.146 0.000 1.075 77 R CA 1.178 57.335 56.100 0.095 0.000 1.035 77 R CB -0.640 29.717 30.300 0.094 0.000 0.857 77 R HN 0.401 nan 8.270 nan 0.000 0.475 78 Y N 2.423 122.742 120.300 0.032 0.000 2.138 78 Y HA 0.025 4.575 4.550 0.000 0.000 0.286 78 Y C 2.123 178.043 175.900 0.033 0.000 1.115 78 Y CA 0.846 58.966 58.100 0.034 0.000 1.105 78 Y CB -0.355 38.117 38.460 0.021 0.000 1.004 78 Y HN -0.145 nan 8.280 nan 0.000 0.494 79 R N 0.811 121.141 120.500 -0.284 0.000 2.134 79 R HA -0.283 4.057 4.340 0.000 0.000 0.248 79 R C 2.469 178.638 176.300 -0.217 0.000 1.143 79 R CA 1.731 57.605 56.100 -0.377 0.000 0.957 79 R CB -1.081 29.130 30.300 -0.148 0.000 0.867 79 R HN 0.511 nan 8.270 nan 0.000 0.441 80 A N 1.632 124.402 122.820 -0.084 0.000 1.852 80 A HA -0.245 4.075 4.320 0.000 0.000 0.217 80 A C 2.135 179.710 177.584 -0.015 0.000 1.215 80 A CA 1.763 53.782 52.037 -0.030 0.000 0.641 80 A CB -0.925 18.083 19.000 0.014 0.000 0.838 80 A HN 0.280 nan 8.150 nan 0.000 0.450 81 L N -0.381 120.860 121.223 0.031 0.000 1.956 81 L HA -0.190 4.150 4.340 0.000 0.000 0.216 81 L C 2.253 179.143 176.870 0.032 0.000 1.073 81 L CA 2.311 57.204 54.840 0.089 0.000 0.762 81 L CB -0.623 41.518 42.059 0.137 0.000 0.889 81 L HN 0.485 nan 8.230 nan 0.000 0.433 82 I N -0.070 120.461 120.570 -0.064 0.000 2.185 82 I HA -0.347 3.823 4.170 0.000 0.000 0.246 82 I C 2.449 178.516 176.117 -0.083 0.000 1.088 82 I CA 2.164 63.401 61.300 -0.105 0.000 1.347 82 I CB -0.743 37.054 38.000 -0.338 0.000 1.041 82 I HN 0.683 nan 8.210 nan 0.000 0.415 83 E N 0.773 120.909 120.200 -0.107 0.000 2.017 83 E HA -0.259 4.091 4.350 0.000 0.000 0.193 83 E C 2.219 178.812 176.600 -0.012 0.000 0.997 83 E CA 1.492 57.854 56.400 -0.064 0.000 0.804 83 E CB -0.063 29.594 29.700 -0.071 0.000 0.757 83 E HN 0.488 nan 8.360 nan 0.000 0.448 84 K N 0.206 120.615 120.400 0.015 0.000 2.063 84 K HA -0.145 4.175 4.320 0.000 0.000 0.208 84 K C 2.242 178.896 176.600 0.091 0.000 1.048 84 K CA 1.306 57.622 56.287 0.048 0.000 0.928 84 K CB -0.172 32.367 32.500 0.065 0.000 0.713 84 K HN 0.247 nan 8.250 nan 0.000 0.442 85 L N 0.125 121.414 121.223 0.109 0.000 2.395 85 L HA 0.033 4.373 4.340 0.000 0.000 0.218 85 L C 0.692 177.588 176.870 0.043 0.000 1.130 85 L CA 0.256 55.153 54.840 0.094 0.000 0.826 85 L CB -0.396 41.700 42.059 0.062 0.000 0.941 85 L HN 0.421 nan 8.230 nan 0.000 0.451 86 G N 1.456 110.270 108.800 0.022 0.000 2.374 86 G HA2 -0.256 3.704 3.960 0.000 0.000 0.289 86 G HA3 -0.256 3.704 3.960 0.000 0.000 0.289 86 G C -0.058 174.845 174.900 0.005 0.000 1.004 86 G CA 0.299 45.403 45.100 0.006 0.000 1.292 86 G HN 0.306 nan 8.290 nan 0.000 0.502 87 I N -0.533 120.037 120.570 -0.000 0.000 4.216 87 I HA 0.561 4.731 4.170 0.000 0.000 0.234 87 I C 1.315 177.439 176.117 0.011 0.000 1.279 87 I CA -1.576 59.730 61.300 0.010 0.000 1.321 87 I CB 0.442 38.455 38.000 0.022 0.000 1.449 87 I HN 0.211 nan 8.210 nan 0.000 0.506 88 R N 1.633 122.152 120.500 0.030 0.000 2.788 88 R HA -0.149 4.191 4.340 0.000 0.000 0.258 88 R C -0.191 176.124 176.300 0.024 0.000 0.895 88 R CA 0.315 56.439 56.100 0.039 0.000 0.702 88 R CB -1.788 28.549 30.300 0.061 0.000 1.661 88 R HN 0.902 nan 8.270 nan 0.000 0.520 89 G N 0.000 108.813 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925