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_G DATA FIRST_RESID 24 DATA SEQUENCE LTAKQIQAAY LLVENELMEX XXEEKRTQDE MANELGINRT TLWEWRTKNQ DATA SEQUENCE DFIAFKSEVA DSFLAEKREQ VYSKLMQLIL GPQPSVKAMQ LYMQRFGLLT DATA SEQUENCE DKKVIEGDL 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.749 176.870 -0.202 0.000 1.165 24 L CA 0.000 54.699 54.840 -0.235 0.000 0.813 24 L CB 0.000 41.852 42.059 -0.345 0.000 0.961 25 T N -1.313 113.118 114.554 -0.205 0.000 2.788 25 T HA 0.589 4.939 4.350 0.000 0.000 0.287 25 T C 1.272 175.903 174.700 -0.116 0.000 1.007 25 T CA 0.113 62.130 62.100 -0.139 0.000 1.005 25 T CB 1.189 69.986 68.868 -0.117 0.000 1.012 25 T HN 0.794 nan 8.240 nan 0.000 0.530 26 A N 0.958 123.745 122.820 -0.054 0.000 1.908 26 A HA -0.060 4.260 4.320 0.000 0.000 0.218 26 A C 2.284 179.885 177.584 0.028 0.000 1.181 26 A CA 1.998 54.026 52.037 -0.013 0.000 0.627 26 A CB -0.973 18.031 19.000 0.006 0.000 0.818 26 A HN 0.834 nan 8.150 nan 0.000 0.445 27 K N 0.050 120.475 120.400 0.042 0.000 2.057 27 K HA -0.123 4.197 4.320 0.000 0.000 0.207 27 K C 2.129 178.803 176.600 0.125 0.000 1.049 27 K CA 1.938 58.303 56.287 0.130 0.000 0.931 27 K CB -0.414 32.217 32.500 0.217 0.000 0.714 27 K HN 0.643 nan 8.250 nan 0.000 0.440 28 Q N -0.353 119.361 119.800 -0.143 0.000 2.079 28 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 28 Q C 2.135 178.220 176.000 0.142 0.000 0.974 28 Q CA 1.633 57.282 55.803 -0.256 0.000 0.840 28 Q CB -0.119 28.261 28.738 -0.597 0.000 0.898 28 Q HN 0.316 nan 8.270 nan 0.000 0.430 29 I N 0.591 121.184 120.570 0.038 0.000 2.179 29 I HA -0.321 3.849 4.170 0.000 0.000 0.242 29 I C 2.681 179.051 176.117 0.422 0.000 1.088 29 I CA 1.240 62.635 61.300 0.157 0.000 1.357 29 I CB -0.300 37.705 38.000 0.008 0.000 1.051 29 I HN 0.300 nan 8.210 nan 0.000 0.409 30 Q N 1.025 121.003 119.800 0.297 0.000 2.096 30 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 30 Q C 2.340 178.549 176.000 0.348 0.000 0.982 30 Q CA 2.110 58.093 55.803 0.301 0.000 0.850 30 Q CB -0.124 28.734 28.738 0.200 0.000 0.901 30 Q HN 0.565 nan 8.270 nan 0.000 0.422 31 A N 0.766 123.822 122.820 0.394 0.000 1.877 31 A HA -0.154 4.166 4.320 0.000 0.000 0.216 31 A C 2.294 180.144 177.584 0.443 0.000 1.186 31 A CA 1.821 54.139 52.037 0.467 0.000 0.620 31 A CB -1.037 18.366 19.000 0.672 0.000 0.822 31 A HN 0.571 nan 8.150 nan 0.000 0.443 32 A N -1.371 121.692 122.820 0.406 0.000 1.883 32 A HA -0.130 4.190 4.320 0.000 0.000 0.217 32 A C 2.109 179.634 177.584 -0.097 0.000 1.186 32 A CA 1.665 53.698 52.037 -0.006 0.000 0.624 32 A CB -0.905 18.006 19.000 -0.149 0.000 0.822 32 A HN 0.604 nan 8.150 nan 0.000 0.444 33 Y N -1.082 119.263 120.300 0.075 0.000 2.181 33 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 33 Y C 2.298 178.179 175.900 -0.032 0.000 1.146 33 Y CA 1.516 59.627 58.100 0.019 0.000 1.164 33 Y CB -0.335 38.208 38.460 0.137 0.000 0.982 33 Y HN 0.335 nan 8.280 nan 0.000 0.515 34 L N -0.172 121.169 121.223 0.197 0.000 2.046 34 L HA -0.205 4.135 4.340 0.000 0.000 0.208 34 L C 2.045 178.938 176.870 0.038 0.000 1.077 34 L CA 1.596 56.508 54.840 0.120 0.000 0.747 34 L CB -0.812 41.336 42.059 0.148 0.000 0.896 34 L HN 0.216 nan 8.230 nan 0.000 0.432 35 L N -1.882 119.368 121.223 0.044 0.000 2.042 35 L HA -0.236 4.104 4.340 0.000 0.000 0.210 35 L C 2.390 179.189 176.870 -0.120 0.000 1.076 35 L CA 1.165 56.006 54.840 0.002 0.000 0.749 35 L CB -0.662 41.435 42.059 0.062 0.000 0.893 35 L HN 0.124 nan 8.230 nan 0.000 0.432 36 V N -0.395 119.365 119.914 -0.257 0.000 2.379 36 V HA -0.238 3.882 4.120 0.000 0.000 0.245 36 V C 2.327 178.091 176.094 -0.551 0.000 1.044 36 V CA 1.616 63.631 62.300 -0.474 0.000 1.036 36 V CB -0.444 30.933 31.823 -0.744 0.000 0.664 36 V HN 0.427 nan 8.190 nan 0.000 0.453 37 E N 0.349 120.264 120.200 -0.475 0.000 2.097 37 E HA -0.298 4.052 4.350 0.000 0.000 0.196 37 E C 2.094 178.646 176.600 -0.080 0.000 1.000 37 E CA 1.621 57.896 56.400 -0.209 0.000 0.804 37 E CB -0.284 29.425 29.700 0.016 0.000 0.740 37 E HN 0.554 nan 8.360 nan 0.000 0.454 38 N N 0.368 119.028 118.700 -0.066 0.000 2.205 38 N HA -0.178 4.562 4.740 0.000 0.000 0.186 38 N C 1.450 176.941 175.510 -0.032 0.000 1.015 38 N CA 1.140 54.175 53.050 -0.025 0.000 0.862 38 N CB 0.197 38.677 38.487 -0.011 0.000 0.986 38 N HN 0.133 nan 8.380 nan 0.000 0.429 39 E N -1.212 118.945 120.200 -0.072 0.000 2.251 39 E HA 0.062 4.412 4.350 0.000 0.000 0.194 39 E C 0.580 177.156 176.600 -0.039 0.000 0.964 39 E CA 0.314 56.681 56.400 -0.056 0.000 0.868 39 E CB 0.271 29.926 29.700 -0.075 0.000 0.828 39 E HN 0.238 nan 8.360 nan 0.000 0.481 40 L N -0.264 120.924 121.223 -0.058 0.000 2.858 40 L HA 0.376 4.716 4.340 0.000 0.000 0.251 40 L C -0.064 176.886 176.870 0.133 0.000 1.149 40 L CA 0.057 54.913 54.840 0.026 0.000 0.955 40 L CB 0.225 42.297 42.059 0.020 0.000 1.289 40 L HN 0.005 nan 8.230 nan 0.000 0.542 41 M N 0.490 120.153 119.600 0.106 0.000 2.326 41 M HA 0.527 5.007 4.480 0.000 0.000 0.306 41 M C -0.964 175.381 176.300 0.076 0.000 1.054 41 M CA 0.010 55.391 55.300 0.136 0.000 0.922 41 M CB 1.850 34.575 32.600 0.209 0.000 1.632 41 M HN 0.253 nan 8.290 nan 0.000 0.436 47 E N 3.650 123.858 120.200 0.015 0.000 2.480 47 E HA 0.046 4.396 4.350 0.000 0.000 0.258 47 E C 0.122 176.731 176.600 0.015 0.000 0.984 47 E CA 0.005 56.413 56.400 0.013 0.000 0.930 47 E CB 0.766 30.473 29.700 0.011 0.000 0.936 47 E HN 0.342 nan 8.360 nan 0.000 0.466 48 K N 3.744 124.152 120.400 0.014 0.000 2.126 48 K HA 0.308 4.628 4.320 0.000 0.000 0.257 48 K C -0.047 176.562 176.600 0.015 0.000 1.007 48 K CA -0.708 55.588 56.287 0.015 0.000 0.928 48 K CB 1.009 33.516 32.500 0.011 0.000 1.013 48 K HN 0.341 nan 8.250 nan 0.000 0.473 49 R N 0.681 121.192 120.500 0.018 0.000 2.641 49 R HA 0.081 4.421 4.340 0.000 0.000 0.269 49 R C 0.310 176.622 176.300 0.019 0.000 1.074 49 R CA -0.248 55.864 56.100 0.020 0.000 1.133 49 R CB 0.461 30.777 30.300 0.026 0.000 1.029 49 R HN 0.820 nan 8.270 nan 0.000 0.488 50 T N -0.962 113.602 114.554 0.017 0.000 2.816 50 T HA 0.027 4.377 4.350 0.000 0.000 0.282 50 T C 1.170 175.883 174.700 0.022 0.000 0.993 50 T CA -0.876 61.234 62.100 0.016 0.000 0.994 50 T CB 0.980 69.853 68.868 0.009 0.000 1.025 50 T HN 0.411 nan 8.240 nan 0.000 0.529 51 Q N 0.535 120.350 119.800 0.025 0.000 2.096 51 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 51 Q C 1.813 177.823 176.000 0.016 0.000 0.982 51 Q CA 1.776 57.598 55.803 0.031 0.000 0.850 51 Q CB -0.552 28.211 28.738 0.041 0.000 0.901 51 Q HN 0.721 nan 8.270 nan 0.000 0.422 52 D N 0.687 121.089 120.400 0.003 0.000 2.144 52 D HA -0.120 4.520 4.640 0.000 0.000 0.199 52 D C 1.748 178.047 176.300 -0.002 0.000 0.984 52 D CA 0.913 54.908 54.000 -0.009 0.000 0.834 52 D CB 0.005 40.795 40.800 -0.016 0.000 0.955 52 D HN 0.379 nan 8.370 nan 0.000 0.465 53 E N -0.416 119.788 120.200 0.006 0.000 2.107 53 E HA -0.054 4.296 4.350 0.000 0.000 0.191 53 E C 2.176 178.789 176.600 0.021 0.000 0.982 53 E CA 0.559 56.966 56.400 0.012 0.000 0.809 53 E CB 0.026 29.734 29.700 0.014 0.000 0.756 53 E HN 0.284 nan 8.360 nan 0.000 0.459 54 M N 0.303 119.920 119.600 0.028 0.000 2.132 54 M HA -0.100 4.380 4.480 0.000 0.000 0.263 54 M C 2.560 178.884 176.300 0.039 0.000 1.065 54 M CA 1.184 56.511 55.300 0.045 0.000 1.122 54 M CB -0.283 32.353 32.600 0.059 0.000 1.365 54 M HN 0.123 nan 8.290 nan 0.000 0.411 55 A N 1.272 124.101 122.820 0.014 0.000 1.883 55 A HA -0.222 4.098 4.320 0.000 0.000 0.217 55 A C 1.768 179.347 177.584 -0.009 0.000 1.186 55 A CA 2.347 54.374 52.037 -0.017 0.000 0.624 55 A CB -1.294 17.678 19.000 -0.046 0.000 0.822 55 A HN 0.612 nan 8.150 nan 0.000 0.444 56 N N -0.908 117.791 118.700 -0.003 0.000 2.069 56 N HA -0.202 4.539 4.740 0.000 0.000 0.191 56 N C 1.929 177.449 175.510 0.017 0.000 1.031 56 N CA 1.383 54.434 53.050 0.002 0.000 0.852 56 N CB -0.198 38.290 38.487 0.002 0.000 1.018 56 N HN 0.701 nan 8.380 nan 0.000 0.423 57 E N 0.919 121.135 120.200 0.027 0.000 2.085 57 E HA -0.164 4.186 4.350 0.000 0.000 0.194 57 E C 1.746 178.378 176.600 0.053 0.000 0.994 57 E CA 0.867 57.291 56.400 0.040 0.000 0.801 57 E CB 0.028 29.757 29.700 0.048 0.000 0.743 57 E HN 0.337 nan 8.360 nan 0.000 0.453 58 L N -0.751 120.509 121.223 0.063 0.000 2.376 58 L HA 0.057 4.397 4.340 0.000 0.000 0.219 58 L C 1.428 178.338 176.870 0.066 0.000 1.133 58 L CA 0.517 55.409 54.840 0.087 0.000 0.816 58 L CB -0.094 42.036 42.059 0.119 0.000 0.933 58 L HN 0.380 nan 8.230 nan 0.000 0.449 59 G N 1.423 110.244 108.800 0.035 0.000 2.225 59 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 59 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 59 G C 0.072 174.974 174.900 0.003 0.000 1.060 59 G CA 0.520 45.632 45.100 0.021 0.000 0.833 59 G HN 0.471 nan 8.290 nan 0.000 0.498 60 I N -3.581 116.971 120.570 -0.030 0.000 3.002 60 I HA 0.635 4.805 4.170 0.000 0.000 0.310 60 I C 0.040 176.088 176.117 -0.114 0.000 1.087 60 I CA -1.603 59.640 61.300 -0.096 0.000 1.017 60 I CB 1.903 39.780 38.000 -0.206 0.000 1.226 60 I HN 0.026 nan 8.210 nan 0.000 0.443 61 N N 2.503 121.119 118.700 -0.140 0.000 2.525 61 N HA 0.093 4.833 4.740 0.000 0.000 0.271 61 N C 1.121 176.544 175.510 -0.145 0.000 1.194 61 N CA -0.233 52.745 53.050 -0.120 0.000 0.964 61 N CB 1.394 39.816 38.487 -0.107 0.000 1.126 61 N HN 0.843 nan 8.380 nan 0.000 0.452 62 R N 1.177 121.614 120.500 -0.104 0.000 2.139 62 R HA -0.131 4.209 4.340 0.000 0.000 0.243 62 R C 1.291 177.547 176.300 -0.074 0.000 1.145 62 R CA 1.894 57.942 56.100 -0.086 0.000 0.976 62 R CB -0.802 29.452 30.300 -0.076 0.000 0.866 62 R HN 0.454 nan 8.270 nan 0.000 0.449 63 T N 0.486 114.987 114.554 -0.089 0.000 2.904 63 T HA -0.053 4.297 4.350 0.000 0.000 0.267 63 T C 1.704 176.394 174.700 -0.017 0.000 1.059 63 T CA 1.677 63.765 62.100 -0.022 0.000 1.137 63 T CB -0.229 68.605 68.868 -0.056 0.000 0.879 63 T HN 0.419 nan 8.240 nan 0.000 0.467 64 T N 2.583 117.000 114.554 -0.228 0.000 2.746 64 T HA -0.030 4.320 4.350 0.000 0.000 0.267 64 T C 1.878 176.053 174.700 -0.874 0.000 1.039 64 T CA 0.750 62.512 62.100 -0.563 0.000 1.142 64 T CB -0.458 67.999 68.868 -0.685 0.000 0.866 64 T HN 0.105 nan 8.240 nan 0.000 0.444 65 L N 0.089 120.965 121.223 -0.578 0.000 2.017 65 L HA 0.008 4.348 4.340 0.000 0.000 0.208 65 L C 2.115 178.896 176.870 -0.148 0.000 1.073 65 L CA 1.631 56.237 54.840 -0.391 0.000 0.745 65 L CB -0.852 41.115 42.059 -0.154 0.000 0.894 65 L HN 0.488 nan 8.230 nan 0.000 0.432 66 W N 0.774 121.945 121.300 -0.216 0.000 2.358 66 W HA -0.224 4.436 4.660 0.000 0.000 0.303 66 W C 2.549 179.015 176.519 -0.087 0.000 1.208 66 W CA 2.044 59.323 57.345 -0.109 0.000 1.274 66 W CB -0.229 29.177 29.460 -0.091 0.000 1.138 66 W HN 0.429 nan 8.180 nan 0.000 0.515 67 E N -0.490 119.640 120.200 -0.118 0.000 2.058 67 E HA -0.277 4.073 4.350 0.000 0.000 0.194 67 E C 1.952 178.469 176.600 -0.138 0.000 0.997 67 E CA 2.112 58.363 56.400 -0.248 0.000 0.801 67 E CB -0.871 28.787 29.700 -0.069 0.000 0.746 67 E HN 0.283 nan 8.360 nan 0.000 0.450 68 W N 0.926 122.031 121.300 -0.325 0.000 2.358 68 W HA -0.046 4.614 4.660 0.000 0.000 0.303 68 W C 2.368 178.673 176.519 -0.357 0.000 1.208 68 W CA 0.728 57.762 57.345 -0.519 0.000 1.274 68 W CB -0.802 28.030 29.460 -1.046 0.000 1.138 68 W HN 0.167 nan 8.180 nan 0.000 0.515 69 R N -0.566 119.917 120.500 -0.029 0.000 2.189 69 R HA -0.074 4.266 4.340 0.000 0.000 0.218 69 R C 2.024 178.310 176.300 -0.023 0.000 1.074 69 R CA 1.885 58.057 56.100 0.120 0.000 0.991 69 R CB -0.456 29.898 30.300 0.091 0.000 0.883 69 R HN 0.250 nan 8.270 nan 0.000 0.457 70 T N -3.253 111.163 114.554 -0.229 0.000 2.978 70 T HA 0.191 4.541 4.350 0.000 0.000 0.248 70 T C 1.538 176.111 174.700 -0.213 0.000 1.018 70 T CA -0.026 61.891 62.100 -0.306 0.000 1.026 70 T CB 0.398 68.868 68.868 -0.664 0.000 1.032 70 T HN -0.010 nan 8.240 nan 0.000 0.485 71 K N 0.589 120.882 120.400 -0.179 0.000 2.412 71 K HA 0.305 4.625 4.320 0.000 0.000 0.202 71 K C 0.284 176.871 176.600 -0.022 0.000 1.102 71 K CA -0.209 56.016 56.287 -0.104 0.000 1.027 71 K CB 0.637 33.060 32.500 -0.128 0.000 0.931 71 K HN 0.109 nan 8.250 nan 0.000 0.557 72 N N 1.685 120.399 118.700 0.023 0.000 2.527 72 N HA 0.042 4.782 4.740 0.000 0.000 0.236 72 N C 0.311 175.877 175.510 0.093 0.000 0.999 72 N CA 0.152 53.236 53.050 0.057 0.000 0.935 72 N CB 1.068 39.584 38.487 0.048 0.000 1.132 72 N HN 0.013 nan 8.380 nan 0.000 0.511 73 Q N 1.574 121.403 119.800 0.048 0.000 2.167 73 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 73 Q C 0.434 176.464 176.000 0.049 0.000 0.970 73 Q CA 1.239 57.067 55.803 0.042 0.000 0.855 73 Q CB 0.192 28.940 28.738 0.016 0.000 0.911 73 Q HN 0.610 nan 8.270 nan 0.000 0.438 74 D N -0.092 120.335 120.400 0.045 0.000 2.117 74 D HA -0.125 4.515 4.640 0.000 0.000 0.198 74 D C 1.639 177.988 176.300 0.081 0.000 0.982 74 D CA 0.592 54.614 54.000 0.037 0.000 0.828 74 D CB -0.372 40.425 40.800 -0.005 0.000 0.967 74 D HN 0.176 nan 8.370 nan 0.000 0.464 75 F N 1.398 121.321 119.950 -0.046 0.000 2.102 75 F HA -0.121 4.407 4.527 0.000 0.000 0.298 75 F C 2.168 177.997 175.800 0.049 0.000 1.105 75 F CA 1.141 59.133 58.000 -0.014 0.000 1.239 75 F CB -0.239 38.716 39.000 -0.074 0.000 0.991 75 F HN -0.146 nan 8.300 nan 0.000 0.474 76 I N 0.379 121.020 120.570 0.117 0.000 2.163 76 I HA -0.345 3.825 4.170 0.000 0.000 0.243 76 I C 2.724 178.788 176.117 -0.088 0.000 1.085 76 I CA 1.342 62.640 61.300 -0.003 0.000 1.347 76 I CB -1.090 36.946 38.000 0.060 0.000 1.044 76 I HN 0.256 nan 8.210 nan 0.000 0.408 77 A N 0.650 123.451 122.820 -0.031 0.000 1.902 77 A HA -0.263 4.057 4.320 0.000 0.000 0.217 77 A C 2.249 179.800 177.584 -0.055 0.000 1.181 77 A CA 1.628 53.644 52.037 -0.034 0.000 0.623 77 A CB -0.976 18.026 19.000 0.003 0.000 0.818 77 A HN 0.471 nan 8.150 nan 0.000 0.443 78 F N 0.639 120.472 119.950 -0.196 0.000 2.113 78 F HA -0.096 4.432 4.527 0.000 0.000 0.297 78 F C 2.137 177.746 175.800 -0.317 0.000 1.103 78 F CA 2.130 59.993 58.000 -0.229 0.000 1.248 78 F CB -0.256 38.605 39.000 -0.231 0.000 0.999 78 F HN 0.203 nan 8.300 nan 0.000 0.475 79 K N -0.231 119.850 120.400 -0.531 0.000 2.097 79 K HA -0.151 4.169 4.320 0.000 0.000 0.206 79 K C 2.243 178.559 176.600 -0.474 0.000 1.049 79 K CA 1.605 57.507 56.287 -0.642 0.000 0.933 79 K CB -0.307 31.810 32.500 -0.638 0.000 0.717 79 K HN 0.246 nan 8.250 nan 0.000 0.442 80 S N 0.819 116.324 115.700 -0.325 0.000 2.383 80 S HA -0.086 4.384 4.470 0.000 0.000 0.227 80 S C 1.531 175.989 174.600 -0.237 0.000 1.026 80 S CA 1.006 59.069 58.200 -0.228 0.000 0.981 80 S CB -0.130 62.983 63.200 -0.146 0.000 0.818 80 S HN 0.336 nan 8.310 nan 0.000 0.472 81 E N 0.834 120.860 120.200 -0.290 0.000 2.107 81 E HA -0.031 4.319 4.350 0.000 0.000 0.191 81 E C 2.249 178.664 176.600 -0.310 0.000 0.982 81 E CA 0.606 56.853 56.400 -0.255 0.000 0.809 81 E CB -0.480 29.088 29.700 -0.220 0.000 0.756 81 E HN 0.328 nan 8.360 nan 0.000 0.459 82 V N 1.698 121.291 119.914 -0.535 0.000 2.343 82 V HA -0.252 3.868 4.120 0.000 0.000 0.247 82 V C 2.469 178.451 176.094 -0.187 0.000 1.051 82 V CA 1.747 63.757 62.300 -0.483 0.000 1.036 82 V CB -0.925 30.343 31.823 -0.926 0.000 0.654 82 V HN 0.229 nan 8.190 nan 0.000 0.451 83 A N 0.119 122.783 122.820 -0.259 0.000 1.892 83 A HA -0.300 4.021 4.320 0.000 0.000 0.218 83 A C 1.997 179.555 177.584 -0.043 0.000 1.188 83 A CA 2.257 54.199 52.037 -0.157 0.000 0.631 83 A CB -0.747 18.147 19.000 -0.177 0.000 0.822 83 A HN 0.538 nan 8.150 nan 0.000 0.447 84 D N -0.655 119.700 120.400 -0.074 0.000 2.123 84 D HA -0.120 4.520 4.640 0.000 0.000 0.196 84 D C 2.267 178.559 176.300 -0.014 0.000 0.992 84 D CA 1.596 55.568 54.000 -0.047 0.000 0.833 84 D CB -0.436 40.324 40.800 -0.067 0.000 0.954 84 D HN 0.416 nan 8.370 nan 0.000 0.455 85 S N -0.799 114.900 115.700 -0.002 0.000 2.356 85 S HA -0.144 4.326 4.470 0.000 0.000 0.223 85 S C 1.911 176.517 174.600 0.010 0.000 1.032 85 S CA 0.718 58.918 58.200 -0.000 0.000 1.005 85 S CB -0.405 62.796 63.200 0.002 0.000 0.867 85 S HN 0.096 nan 8.310 nan 0.000 0.449 86 F N 1.199 121.102 119.950 -0.077 0.000 2.126 86 F HA -0.007 4.520 4.527 0.000 0.000 0.299 86 F C 2.073 177.840 175.800 -0.055 0.000 1.096 86 F CA 1.006 58.974 58.000 -0.052 0.000 1.255 86 F CB -0.666 38.302 39.000 -0.053 0.000 0.997 86 F HN 0.252 nan 8.300 nan 0.000 0.479 87 L N 0.140 121.430 121.223 0.113 0.000 2.046 87 L HA -0.099 4.241 4.340 0.000 0.000 0.208 87 L C 2.438 179.295 176.870 -0.021 0.000 1.077 87 L CA 1.891 56.750 54.840 0.031 0.000 0.747 87 L CB -1.163 40.900 42.059 0.006 0.000 0.896 87 L HN 0.061 nan 8.230 nan 0.000 0.432 88 A N -1.070 121.729 122.820 -0.035 0.000 1.940 88 A HA -0.247 4.073 4.320 0.000 0.000 0.219 88 A C 2.287 179.815 177.584 -0.093 0.000 1.176 88 A CA 1.779 53.776 52.037 -0.068 0.000 0.631 88 A CB -0.716 18.247 19.000 -0.061 0.000 0.814 88 A HN 0.539 nan 8.150 nan 0.000 0.446 89 E N 0.143 120.286 120.200 -0.096 0.000 2.409 89 E HA -0.140 4.210 4.350 0.000 0.000 0.198 89 E C 0.782 177.320 176.600 -0.104 0.000 1.024 89 E CA 0.656 56.986 56.400 -0.118 0.000 0.861 89 E CB -0.059 29.537 29.700 -0.173 0.000 0.788 89 E HN 0.396 nan 8.360 nan 0.000 0.521 90 K N 0.458 120.806 120.400 -0.088 0.000 2.487 90 K HA -0.018 4.302 4.320 0.000 0.000 0.192 90 K C 1.781 178.298 176.600 -0.137 0.000 1.027 90 K CA -0.018 56.221 56.287 -0.080 0.000 1.054 90 K CB -0.105 32.368 32.500 -0.044 0.000 0.824 90 K HN 0.134 nan 8.250 nan 0.000 0.510 91 R N 2.152 122.528 120.500 -0.207 0.000 2.096 91 R HA -0.183 4.157 4.340 0.000 0.000 0.240 91 R C 2.014 178.016 176.300 -0.498 0.000 1.139 91 R CA 2.045 57.902 56.100 -0.406 0.000 0.952 91 R CB 0.060 30.084 30.300 -0.460 0.000 0.854 91 R HN 0.284 nan 8.270 nan 0.000 0.436 92 E N 0.472 120.510 120.200 -0.270 0.000 2.150 92 E HA -0.237 4.113 4.350 0.000 0.000 0.193 92 E C 1.637 178.226 176.600 -0.019 0.000 0.985 92 E CA 1.289 57.623 56.400 -0.111 0.000 0.814 92 E CB -0.316 29.375 29.700 -0.015 0.000 0.752 92 E HN 0.571 nan 8.360 nan 0.000 0.466 93 Q N 0.715 120.490 119.800 -0.043 0.000 2.119 93 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 93 Q C 2.527 178.539 176.000 0.021 0.000 0.972 93 Q CA 1.621 57.424 55.803 0.000 0.000 0.847 93 Q CB -0.025 28.708 28.738 -0.009 0.000 0.903 93 Q HN 0.180 nan 8.270 nan 0.000 0.433 94 V N 0.138 120.041 119.914 -0.018 0.000 2.358 94 V HA -0.253 3.867 4.120 0.000 0.000 0.246 94 V C 1.925 178.126 176.094 0.179 0.000 1.047 94 V CA 1.572 63.894 62.300 0.038 0.000 1.035 94 V CB -0.714 31.099 31.823 -0.016 0.000 0.658 94 V HN 0.326 nan 8.190 nan 0.000 0.452 95 Y N 0.391 120.712 120.300 0.034 0.000 2.224 95 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 95 Y C 2.975 178.916 175.900 0.068 0.000 1.146 95 Y CA 1.120 59.256 58.100 0.060 0.000 1.182 95 Y CB -1.234 37.266 38.460 0.067 0.000 0.983 95 Y HN 0.266 nan 8.280 nan 0.000 0.524 96 S N -0.130 115.701 115.700 0.218 0.000 2.359 96 S HA -0.173 4.297 4.470 0.000 0.000 0.224 96 S C 2.156 176.818 174.600 0.104 0.000 1.035 96 S CA 1.401 59.681 58.200 0.132 0.000 1.018 96 S CB -0.025 63.229 63.200 0.089 0.000 0.876 96 S HN 0.281 nan 8.310 nan 0.000 0.448 97 K N 0.927 121.385 120.400 0.097 0.000 2.057 97 K HA -0.011 4.309 4.320 0.000 0.000 0.206 97 K C 2.114 178.762 176.600 0.080 0.000 1.050 97 K CA 0.782 57.113 56.287 0.073 0.000 0.935 97 K CB -1.167 31.370 32.500 0.061 0.000 0.715 97 K HN 0.398 nan 8.250 nan 0.000 0.439 98 L N 1.224 122.514 121.223 0.112 0.000 1.990 98 L HA -0.194 4.146 4.340 0.000 0.000 0.213 98 L C 2.295 179.217 176.870 0.087 0.000 1.072 98 L CA 1.737 56.644 54.840 0.111 0.000 0.755 98 L CB -0.406 41.747 42.059 0.157 0.000 0.889 98 L HN 0.090 nan 8.230 nan 0.000 0.432 99 M N -1.156 118.499 119.600 0.092 0.000 2.159 99 M HA -0.219 4.261 4.480 0.000 0.000 0.263 99 M C 2.280 178.595 176.300 0.026 0.000 1.063 99 M CA 1.598 56.927 55.300 0.048 0.000 1.110 99 M CB -1.220 31.415 32.600 0.058 0.000 1.374 99 M HN 0.440 nan 8.290 nan 0.000 0.411 100 Q N -0.223 119.600 119.800 0.038 0.000 2.135 100 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 100 Q C 2.020 178.031 176.000 0.018 0.000 0.981 100 Q CA 1.077 56.895 55.803 0.026 0.000 0.856 100 Q CB -0.196 28.561 28.738 0.031 0.000 0.902 100 Q HN 0.301 nan 8.270 nan 0.000 0.425 101 L N 0.049 121.287 121.223 0.025 0.000 2.093 101 L HA -0.132 4.208 4.340 0.000 0.000 0.208 101 L C 2.016 178.891 176.870 0.007 0.000 1.085 101 L CA 1.455 56.306 54.840 0.019 0.000 0.755 101 L CB -0.396 41.679 42.059 0.027 0.000 0.904 101 L HN 0.234 nan 8.230 nan 0.000 0.435 102 I N -1.169 119.401 120.570 0.000 0.000 2.202 102 I HA -0.282 3.888 4.170 0.000 0.000 0.242 102 I C 1.806 177.904 176.117 -0.031 0.000 1.091 102 I CA 1.328 62.614 61.300 -0.025 0.000 1.368 102 I CB -0.160 37.804 38.000 -0.059 0.000 1.058 102 I HN 0.154 nan 8.210 nan 0.000 0.410 103 L N -0.014 121.193 121.223 -0.026 0.000 2.607 103 L HA 0.249 4.589 4.340 0.000 0.000 0.228 103 L C 1.415 178.277 176.870 -0.014 0.000 1.123 103 L CA -0.386 54.438 54.840 -0.026 0.000 0.890 103 L CB -0.524 41.519 42.059 -0.027 0.000 1.103 103 L HN 0.153 nan 8.230 nan 0.000 0.468 104 G N 0.679 109.475 108.800 -0.007 0.000 2.553 104 G HA2 0.167 4.128 3.960 0.000 0.000 0.278 104 G HA3 0.167 4.128 3.960 0.000 0.000 0.278 104 G C -1.454 173.443 174.900 -0.004 0.000 1.349 104 G CA -0.545 44.554 45.100 -0.002 0.000 1.037 104 G HN -0.036 nan 8.290 nan 0.000 0.508 105 P HA -0.038 nan 4.420 nan 0.000 0.223 105 P C 0.282 177.581 177.300 -0.002 0.000 1.151 105 P CA 1.019 64.118 63.100 -0.002 0.000 0.787 105 P CB 0.336 32.036 31.700 0.000 0.000 0.788 106 Q N 0.401 120.201 119.800 -0.000 0.000 2.849 106 Q HA 0.335 4.675 4.340 0.000 0.000 0.289 106 Q C -2.488 173.512 176.000 -0.001 0.000 1.012 106 Q CA -1.991 53.812 55.803 0.000 0.000 0.899 106 Q CB 0.575 29.314 28.738 0.003 0.000 1.235 106 Q HN 0.170 nan 8.270 nan 0.000 0.457 107 P HA -0.100 nan 4.420 nan 0.000 0.261 107 P C -0.361 176.937 177.300 -0.002 0.000 1.183 107 P CA 0.364 63.460 63.100 -0.007 0.000 0.761 107 P CB 0.790 32.481 31.700 -0.014 0.000 0.785 108 S N 2.971 118.672 115.700 0.002 0.000 2.416 108 S HA 0.121 4.591 4.470 0.000 0.000 0.287 108 S C 1.300 175.906 174.600 0.009 0.000 1.139 108 S CA -0.704 57.501 58.200 0.008 0.000 1.058 108 S CB -0.081 63.128 63.200 0.015 0.000 0.967 108 S HN 0.147 nan 8.310 nan 0.000 0.495 109 V N 5.936 125.856 119.914 0.009 0.000 2.515 109 V HA -0.072 4.048 4.120 0.000 0.000 0.250 109 V C 2.551 178.658 176.094 0.022 0.000 1.058 109 V CA 1.800 64.107 62.300 0.012 0.000 1.064 109 V CB -0.711 31.118 31.823 0.010 0.000 0.675 109 V HN 0.784 nan 8.190 nan 0.000 0.461 110 K N 1.610 122.023 120.400 0.022 0.000 2.057 110 K HA -0.098 4.222 4.320 0.000 0.000 0.207 110 K C 2.063 178.686 176.600 0.038 0.000 1.049 110 K CA 1.827 58.130 56.287 0.027 0.000 0.931 110 K CB -0.734 31.779 32.500 0.022 0.000 0.714 110 K HN 0.372 nan 8.250 nan 0.000 0.440 111 A N 0.537 123.381 122.820 0.040 0.000 1.902 111 A HA -0.136 4.184 4.320 0.000 0.000 0.217 111 A C 2.208 179.841 177.584 0.082 0.000 1.181 111 A CA 1.908 53.979 52.037 0.058 0.000 0.623 111 A CB -0.530 18.500 19.000 0.049 0.000 0.818 111 A HN 0.408 nan 8.150 nan 0.000 0.443 112 M N -1.020 118.615 119.600 0.057 0.000 2.108 112 M HA -0.250 4.230 4.480 0.000 0.000 0.261 112 M C 2.488 178.858 176.300 0.117 0.000 1.066 112 M CA 2.116 57.458 55.300 0.070 0.000 1.107 112 M CB -0.453 32.159 32.600 0.020 0.000 1.356 112 M HN 0.663 nan 8.290 nan 0.000 0.406 113 Q N 1.131 120.977 119.800 0.077 0.000 2.061 113 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 113 Q C 1.965 178.009 176.000 0.073 0.000 0.984 113 Q CA 1.556 57.400 55.803 0.069 0.000 0.846 113 Q CB -0.154 28.609 28.738 0.042 0.000 0.902 113 Q HN 0.546 nan 8.270 nan 0.000 0.421 114 L N -0.419 120.846 121.223 0.069 0.000 2.046 114 L HA -0.207 4.133 4.340 0.000 0.000 0.208 114 L C 2.456 179.346 176.870 0.035 0.000 1.077 114 L CA 1.533 56.398 54.840 0.042 0.000 0.747 114 L CB -0.753 41.333 42.059 0.045 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 Y N 0.647 120.943 120.300 -0.008 0.000 2.128 115 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 115 Y C 2.652 178.600 175.900 0.081 0.000 1.154 115 Y CA 1.906 60.017 58.100 0.020 0.000 1.149 115 Y CB -0.123 38.367 38.460 0.051 0.000 0.976 115 Y HN 0.033 nan 8.280 nan 0.000 0.505 116 M N -0.298 119.464 119.600 0.269 0.000 2.175 116 M HA -0.240 4.240 4.480 0.000 0.000 0.264 116 M C 2.183 178.519 176.300 0.061 0.000 1.063 116 M CA 1.717 57.143 55.300 0.210 0.000 1.119 116 M CB -0.295 32.417 32.600 0.187 0.000 1.377 116 M HN 0.326 nan 8.290 nan 0.000 0.415 117 Q N -0.239 119.564 119.800 0.005 0.000 2.124 117 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 117 Q C 2.060 177.970 176.000 -0.150 0.000 0.977 117 Q CA 1.259 57.034 55.803 -0.048 0.000 0.850 117 Q CB -0.264 28.451 28.738 -0.037 0.000 0.901 117 Q HN 0.296 nan 8.270 nan 0.000 0.429 118 R N 0.565 120.892 120.500 -0.289 0.000 2.117 118 R HA -0.158 4.182 4.340 0.000 0.000 0.243 118 R C 0.859 176.723 176.300 -0.727 0.000 1.143 118 R CA 1.609 57.361 56.100 -0.580 0.000 0.968 118 R CB -0.239 29.519 30.300 -0.903 0.000 0.863 118 R HN 0.181 nan 8.270 nan 0.000 0.444 119 F N -0.580 119.242 119.950 -0.213 0.000 2.641 119 F HA 0.390 4.917 4.527 0.000 0.000 0.302 119 F C 1.275 177.024 175.800 -0.086 0.000 1.098 119 F CA 0.109 58.011 58.000 -0.164 0.000 1.318 119 F CB 0.548 39.417 39.000 -0.218 0.000 1.035 119 F HN 0.242 nan 8.300 nan 0.000 0.551 120 G N 1.111 109.923 108.800 0.020 0.000 2.273 120 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 120 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 120 G C 0.850 175.779 174.900 0.048 0.000 1.047 120 G CA 0.444 45.558 45.100 0.023 0.000 0.869 120 G HN 0.484 nan 8.290 nan 0.000 0.502 121 L N -1.260 120.004 121.223 0.068 0.000 2.509 121 L HA 0.313 4.653 4.340 0.000 0.000 0.222 121 L C 1.294 178.195 176.870 0.052 0.000 1.123 121 L CA 0.334 55.218 54.840 0.073 0.000 0.856 121 L CB -0.014 42.111 42.059 0.110 0.000 0.985 121 L HN 0.259 nan 8.230 nan 0.000 0.456 122 L N -0.071 121.176 121.223 0.040 0.000 2.296 122 L HA 0.434 4.774 4.340 0.000 0.000 0.286 122 L C -0.495 176.388 176.870 0.021 0.000 1.023 122 L CA -0.140 54.718 54.840 0.031 0.000 0.812 122 L CB 1.642 43.719 42.059 0.030 0.000 1.223 122 L HN -0.133 nan 8.230 nan 0.000 0.421 123 T N 0.836 115.400 114.554 0.018 0.000 2.848 123 T HA 0.372 4.722 4.350 0.000 0.000 0.285 123 T C -0.973 173.733 174.700 0.011 0.000 0.995 123 T CA -0.698 61.410 62.100 0.013 0.000 0.970 123 T CB 2.000 70.875 68.868 0.013 0.000 0.976 123 T HN 0.351 nan 8.240 nan 0.000 0.441 124 D N 2.034 122.439 120.400 0.008 0.000 2.228 124 D HA 0.358 4.998 4.640 0.000 0.000 0.247 124 D C -0.127 176.176 176.300 0.006 0.000 0.995 124 D CA -0.639 53.365 54.000 0.007 0.000 0.903 124 D CB 1.421 42.224 40.800 0.006 0.000 1.205 124 D HN 0.279 nan 8.370 nan 0.000 0.459 125 K N 1.588 121.991 120.400 0.005 0.000 2.172 125 K HA 0.341 4.661 4.320 0.000 0.000 0.276 125 K C -0.078 176.524 176.600 0.003 0.000 1.013 125 K CA -0.436 55.853 56.287 0.004 0.000 0.913 125 K CB 1.748 34.251 32.500 0.004 0.000 1.055 125 K HN 0.119 nan 8.250 nan 0.000 0.461 126 K N 2.145 122.547 120.400 0.003 0.000 2.358 126 K HA 0.308 4.628 4.320 0.000 0.000 0.260 126 K C -0.906 175.695 176.600 0.002 0.000 0.956 126 K CA -0.627 55.662 56.287 0.002 0.000 0.834 126 K CB 1.800 34.301 32.500 0.002 0.000 1.102 126 K HN 0.253 nan 8.250 nan 0.000 0.431 127 V N 5.557 125.472 119.914 0.002 0.000 2.427 127 V HA 0.471 4.591 4.120 0.000 0.000 0.286 127 V C -0.138 175.957 176.094 0.001 0.000 1.034 127 V CA -0.698 61.603 62.300 0.002 0.000 0.893 127 V CB 1.301 33.125 31.823 0.002 0.000 0.982 127 V HN 0.632 nan 8.190 nan 0.000 0.452 128 I N 4.695 125.265 120.570 0.001 0.000 2.466 128 I HA 0.583 4.753 4.170 0.000 0.000 0.289 128 I C -0.621 175.497 176.117 0.001 0.000 1.026 128 I CA -0.386 60.915 61.300 0.001 0.000 1.078 128 I CB 1.989 39.989 38.000 0.001 0.000 1.249 128 I HN 0.670 nan 8.210 nan 0.000 0.429 129 E N 3.715 123.915 120.200 0.001 0.000 2.321 129 E HA 0.594 4.944 4.350 0.000 0.000 0.278 129 E C -0.035 176.565 176.600 0.001 0.000 0.902 129 E CA -0.699 55.701 56.400 0.001 0.000 0.758 129 E CB 2.669 32.369 29.700 0.001 0.000 1.213 129 E HN 0.704 nan 8.360 nan 0.000 0.426 130 G N 1.970 110.770 108.800 0.000 0.000 2.509 130 G HA2 0.031 3.991 3.960 0.000 0.000 0.168 130 G HA3 0.031 3.991 3.960 0.000 0.000 0.168 130 G C -0.569 174.331 174.900 0.000 0.000 1.415 130 G CA -0.221 44.879 45.100 0.000 0.000 0.686 130 G HN 0.604 nan 8.290 nan 0.000 0.677 131 D N 1.598 121.998 120.400 0.000 0.000 2.316 131 D HA 0.415 5.055 4.640 0.000 0.000 0.245 131 D C 0.191 176.491 176.300 0.000 0.000 1.171 131 D CA -0.304 53.697 54.000 0.000 0.000 0.856 131 D CB 1.816 42.616 40.800 0.000 0.000 1.090 131 D HN 0.144 nan 8.370 nan 0.000 0.476 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502