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 2wdh_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 0.000 177.288 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 2.153 122.713 120.570 -0.018 0.000 2.307 3 I HA 0.450 4.620 4.170 0.000 0.000 0.289 3 I C 0.272 176.385 176.117 -0.007 0.000 1.021 3 I CA -0.448 60.846 61.300 -0.010 0.000 1.224 3 I CB 0.117 38.112 38.000 -0.009 0.000 1.376 3 I HN 0.336 nan 8.210 nan 0.000 0.470 4 T N 2.653 117.205 114.554 -0.004 0.000 2.918 4 T HA 0.184 4.534 4.350 0.000 0.000 0.302 4 T C 1.242 175.942 174.700 -0.000 0.000 1.045 4 T CA -0.519 61.580 62.100 -0.002 0.000 1.114 4 T CB 1.067 69.934 68.868 -0.001 0.000 0.965 4 T HN 0.808 nan 8.240 nan 0.000 0.540 5 K N 1.139 121.539 120.400 -0.001 0.000 2.360 5 K HA -0.175 4.145 4.320 0.000 0.000 0.201 5 K C 1.231 177.833 176.600 0.004 0.000 1.046 5 K CA 1.371 57.659 56.287 0.001 0.000 0.940 5 K CB -0.111 32.389 32.500 0.000 0.000 0.748 5 K HN 0.611 nan 8.250 nan 0.000 0.465 6 E N 1.817 122.019 120.200 0.004 0.000 2.021 6 E HA -0.081 4.269 4.350 0.000 0.000 0.189 6 E C 1.845 178.450 176.600 0.008 0.000 0.980 6 E CA 1.195 57.598 56.400 0.005 0.000 0.803 6 E CB -0.099 29.603 29.700 0.003 0.000 0.766 6 E HN 0.385 nan 8.360 nan 0.000 0.449 7 E N 0.938 121.143 120.200 0.009 0.000 2.086 7 E HA -0.284 4.066 4.350 0.000 0.000 0.200 7 E C 2.023 178.636 176.600 0.021 0.000 1.012 7 E CA 1.442 57.850 56.400 0.014 0.000 0.812 7 E CB -0.110 29.597 29.700 0.012 0.000 0.743 7 E HN 0.075 nan 8.360 nan 0.000 0.453 8 K N 0.439 120.849 120.400 0.016 0.000 2.009 8 K HA -0.244 4.076 4.320 0.000 0.000 0.210 8 K C 2.336 178.951 176.600 0.026 0.000 1.049 8 K CA 1.504 57.802 56.287 0.019 0.000 0.929 8 K CB 0.113 32.619 32.500 0.009 0.000 0.714 8 K HN -0.002 nan 8.250 nan 0.000 0.440 9 Q N 1.040 120.850 119.800 0.017 0.000 2.002 9 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 9 Q C 1.992 178.004 176.000 0.019 0.000 0.988 9 Q CA 2.266 58.078 55.803 0.016 0.000 0.843 9 Q CB -0.456 28.287 28.738 0.009 0.000 0.908 9 Q HN 0.447 nan 8.270 nan 0.000 0.420 10 K N 0.166 120.575 120.400 0.016 0.000 2.173 10 K HA -0.125 4.196 4.320 0.000 0.000 0.207 10 K C 1.845 178.460 176.600 0.025 0.000 1.046 10 K CA 1.685 57.978 56.287 0.010 0.000 0.929 10 K CB -0.653 31.852 32.500 0.008 0.000 0.720 10 K HN 0.017 nan 8.250 nan 0.000 0.453 11 V N 1.421 121.373 119.914 0.064 0.000 2.273 11 V HA -0.150 3.970 4.120 0.000 0.000 0.242 11 V C 2.379 178.586 176.094 0.189 0.000 1.035 11 V CA 1.736 64.126 62.300 0.149 0.000 1.013 11 V CB -0.454 31.453 31.823 0.140 0.000 0.652 11 V HN 0.310 nan 8.190 nan 0.000 0.452 12 I N 0.203 120.841 120.570 0.113 0.000 2.113 12 I HA -0.382 3.788 4.170 0.000 0.000 0.242 12 I C 2.378 178.528 176.117 0.055 0.000 1.064 12 I CA 1.909 63.262 61.300 0.089 0.000 1.320 12 I CB -0.578 37.441 38.000 0.033 0.000 1.028 12 I HN 0.385 nan 8.210 nan 0.000 0.406 13 Q N 0.065 119.873 119.800 0.012 0.000 2.515 13 Q HA -0.161 4.179 4.340 0.000 0.000 0.214 13 Q C 1.465 177.421 176.000 -0.073 0.000 0.971 13 Q CA 0.447 56.233 55.803 -0.028 0.000 0.952 13 Q CB 0.027 28.750 28.738 -0.024 0.000 0.999 13 Q HN 0.366 nan 8.270 nan 0.000 0.524 14 E N -0.815 119.328 120.200 -0.094 0.000 2.473 14 E HA 0.035 4.385 4.350 0.000 0.000 0.204 14 E C 0.222 176.444 176.600 -0.630 0.000 0.994 14 E CA 0.460 56.660 56.400 -0.333 0.000 0.945 14 E CB 0.356 29.832 29.700 -0.374 0.000 0.990 14 E HN 0.282 nan 8.360 nan 0.000 0.493 15 F N -0.450 119.471 119.950 -0.049 0.000 2.834 15 F HA 0.520 5.047 4.527 -0.000 0.000 0.332 15 F C 0.995 176.749 175.800 -0.078 0.000 1.056 15 F CA -0.065 57.904 58.000 -0.052 0.000 1.178 15 F CB 0.027 39.001 39.000 -0.043 0.000 1.037 15 F HN -0.012 nan 8.300 nan 0.000 0.580 16 A N 1.062 123.893 122.820 0.020 0.000 2.567 16 A HA 0.096 4.416 4.320 0.000 0.000 0.236 16 A C 1.380 178.877 177.584 -0.144 0.000 1.088 16 A CA 0.008 51.968 52.037 -0.129 0.000 0.776 16 A CB 0.362 19.221 19.000 -0.233 0.000 1.033 16 A HN 0.260 nan 8.150 nan 0.000 0.513 17 R N -0.386 119.954 120.500 -0.267 0.000 2.334 17 R HA 0.229 4.569 4.340 0.000 0.000 0.216 17 R C -0.908 175.426 176.300 0.057 0.000 0.905 17 R CA 0.441 56.494 56.100 -0.077 0.000 1.064 17 R CB -0.774 29.552 30.300 0.044 0.000 1.046 17 R HN 0.782 nan 8.270 nan 0.000 0.508 18 F N -3.422 116.544 119.950 0.026 0.000 2.804 18 F HA 0.355 4.882 4.527 0.000 0.000 0.320 18 F C -3.194 172.615 175.800 0.016 0.000 1.135 18 F CA -3.093 54.917 58.000 0.017 0.000 0.947 18 F CB 0.194 39.204 39.000 0.017 0.000 1.260 18 F HN -0.284 nan 8.300 nan 0.000 0.447 19 P HA 0.366 nan 4.420 nan 0.000 0.256 19 P C 0.687 178.141 177.300 0.257 0.000 1.189 19 P CA 1.909 65.106 63.100 0.161 0.000 0.808 19 P CB 0.352 32.129 31.700 0.129 0.000 0.793 20 G N 3.259 112.123 108.800 0.107 0.000 2.796 20 G HA2 -0.190 3.770 3.960 0.000 0.000 0.198 20 G HA3 -0.190 3.770 3.960 0.000 0.000 0.198 20 G C 0.114 175.030 174.900 0.027 0.000 1.062 20 G CA -0.301 44.889 45.100 0.149 0.000 0.752 20 G HN 0.599 nan 8.290 nan 0.000 0.487 21 D N 2.338 122.528 120.400 -0.350 0.000 2.518 21 D HA 0.300 4.941 4.640 0.000 0.000 0.270 21 D C 1.787 177.960 176.300 -0.212 0.000 1.338 21 D CA 1.408 55.087 54.000 -0.535 0.000 0.983 21 D CB 0.623 40.663 40.800 -1.266 0.000 1.126 21 D HN 0.535 nan 8.370 nan 0.000 0.543 22 T N 0.215 114.725 114.554 -0.074 0.000 3.034 22 T HA 0.257 4.607 4.350 0.000 0.000 0.248 22 T C 1.350 176.034 174.700 -0.026 0.000 1.040 22 T CA 0.366 62.445 62.100 -0.036 0.000 1.107 22 T CB 0.086 68.952 68.868 -0.003 0.000 0.932 22 T HN 0.260 nan 8.240 nan 0.000 0.474 23 G N 1.393 110.184 108.800 -0.014 0.000 3.152 23 G HA2 0.419 4.379 3.960 0.000 0.000 0.157 23 G HA3 0.419 4.379 3.960 0.000 0.000 0.157 23 G C 0.157 175.050 174.900 -0.011 0.000 1.786 23 G CA 0.436 45.535 45.100 -0.002 0.000 1.055 23 G HN 1.256 nan 8.290 nan 0.000 0.528 24 S N -3.854 111.853 115.700 0.012 0.000 3.860 24 S HA -0.169 4.301 4.470 0.000 0.000 0.712 24 S C 1.118 175.738 174.600 0.033 0.000 1.287 24 S CA 0.995 59.210 58.200 0.025 0.000 1.330 24 S CB -1.345 61.845 63.200 -0.017 0.000 0.442 24 S HN 0.967 nan 8.310 nan 0.000 0.798 25 T N 2.897 117.492 114.554 0.068 0.000 2.671 25 T HA 0.018 4.368 4.350 0.000 0.000 0.250 25 T C 1.698 176.417 174.700 0.033 0.000 1.068 25 T CA 1.203 63.351 62.100 0.081 0.000 1.177 25 T CB -0.695 68.267 68.868 0.157 0.000 0.876 25 T HN 0.746 nan 8.240 nan 0.000 0.405 26 E N 1.154 121.378 120.200 0.040 0.000 2.172 26 E HA -0.193 4.157 4.350 0.000 0.000 0.213 26 E C 2.333 178.896 176.600 -0.061 0.000 1.051 26 E CA 1.340 57.747 56.400 0.013 0.000 0.860 26 E CB -1.089 28.662 29.700 0.085 0.000 0.755 26 E HN 0.306 nan 8.360 nan 0.000 0.462 27 V N 1.346 121.250 119.914 -0.017 0.000 2.283 27 V HA -0.241 3.879 4.120 0.000 0.000 0.243 27 V C 2.579 178.630 176.094 -0.072 0.000 1.039 27 V CA 1.892 64.171 62.300 -0.035 0.000 1.016 27 V CB -0.610 31.210 31.823 -0.005 0.000 0.650 27 V HN 0.224 nan 8.190 nan 0.000 0.449 28 Q N -0.553 119.221 119.800 -0.042 0.000 2.152 28 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 28 Q C 2.243 178.205 176.000 -0.065 0.000 0.985 28 Q CA 2.008 57.787 55.803 -0.040 0.000 0.863 28 Q CB -0.307 28.420 28.738 -0.018 0.000 0.904 28 Q HN 0.555 nan 8.270 nan 0.000 0.422 29 V N 0.501 120.365 119.914 -0.084 0.000 2.221 29 V HA -0.286 3.834 4.120 0.000 0.000 0.240 29 V C 2.240 178.219 176.094 -0.190 0.000 1.041 29 V CA 1.842 64.075 62.300 -0.111 0.000 0.991 29 V CB -1.185 30.578 31.823 -0.101 0.000 0.634 29 V HN 0.453 nan 8.190 nan 0.000 0.450 30 A N -0.323 122.285 122.820 -0.355 0.000 1.915 30 A HA -0.298 4.022 4.320 0.000 0.000 0.220 30 A C 2.172 179.596 177.584 -0.267 0.000 1.198 30 A CA 2.556 54.281 52.037 -0.519 0.000 0.647 30 A CB -0.884 17.381 19.000 -1.225 0.000 0.825 30 A HN 0.446 nan 8.150 nan 0.000 0.456 31 L N -0.791 120.323 121.223 -0.182 0.000 2.127 31 L HA -0.129 4.211 4.340 0.000 0.000 0.211 31 L C 2.375 179.202 176.870 -0.072 0.000 1.089 31 L CA 1.486 56.275 54.840 -0.087 0.000 0.757 31 L CB -0.336 41.690 42.059 -0.054 0.000 0.899 31 L HN 0.460 nan 8.230 nan 0.000 0.434 32 L N -1.908 119.265 121.223 -0.082 0.000 2.049 32 L HA -0.157 4.183 4.340 0.000 0.000 0.203 32 L C 2.222 179.055 176.870 -0.062 0.000 1.074 32 L CA 1.432 56.236 54.840 -0.060 0.000 0.749 32 L CB -0.725 41.302 42.059 -0.053 0.000 0.907 32 L HN 0.182 nan 8.230 nan 0.000 0.439 33 T N 0.600 115.103 114.554 -0.085 0.000 2.836 33 T HA -0.256 4.094 4.350 0.000 0.000 0.268 33 T C 1.620 176.287 174.700 -0.055 0.000 1.080 33 T CA 1.499 63.553 62.100 -0.077 0.000 1.128 33 T CB -0.248 68.552 68.868 -0.114 0.000 0.839 33 T HN 0.115 nan 8.240 nan 0.000 0.507 34 L N 0.590 121.781 121.223 -0.053 0.000 2.168 34 L HA 0.207 4.548 4.340 0.000 0.000 0.203 34 L C 2.418 179.276 176.870 -0.020 0.000 1.078 34 L CA 1.311 56.134 54.840 -0.028 0.000 0.780 34 L CB -0.272 41.776 42.059 -0.019 0.000 0.939 34 L HN -0.030 nan 8.230 nan 0.000 0.451 35 R N -0.362 120.122 120.500 -0.026 0.000 2.159 35 R HA -0.113 4.227 4.340 0.000 0.000 0.237 35 R C 2.085 178.374 176.300 -0.018 0.000 1.131 35 R CA 1.651 57.738 56.100 -0.021 0.000 0.982 35 R CB -0.498 29.787 30.300 -0.025 0.000 0.868 35 R HN 0.432 nan 8.270 nan 0.000 0.453 36 I N 0.968 121.524 120.570 -0.023 0.000 2.188 36 I HA -0.233 3.938 4.170 0.000 0.000 0.237 36 I C 1.482 177.593 176.117 -0.010 0.000 1.073 36 I CA 1.338 62.625 61.300 -0.022 0.000 1.359 36 I CB -0.460 37.522 38.000 -0.030 0.000 1.083 36 I HN 0.200 nan 8.210 nan 0.000 0.412 37 N N 0.530 119.225 118.700 -0.008 0.000 2.588 37 N HA -0.138 4.603 4.740 0.000 0.000 0.190 37 N C 1.809 177.329 175.510 0.017 0.000 1.094 37 N CA 0.257 53.309 53.050 0.004 0.000 0.921 37 N CB 0.066 38.554 38.487 0.002 0.000 0.959 37 N HN 0.278 nan 8.380 nan 0.000 0.448 38 R N 1.073 121.582 120.500 0.015 0.000 2.052 38 R HA 0.106 4.446 4.340 0.000 0.000 0.224 38 R C 2.263 178.597 176.300 0.057 0.000 1.149 38 R CA 0.426 56.542 56.100 0.026 0.000 0.962 38 R CB -0.866 29.438 30.300 0.006 0.000 0.856 38 R HN 0.243 nan 8.270 nan 0.000 0.433 39 L N 0.712 121.963 121.223 0.047 0.000 2.042 39 L HA -0.208 4.133 4.340 0.000 0.000 0.210 39 L C 2.542 179.463 176.870 0.084 0.000 1.076 39 L CA 1.430 56.323 54.840 0.088 0.000 0.749 39 L CB -0.498 41.585 42.059 0.041 0.000 0.893 39 L HN 0.260 nan 8.230 nan 0.000 0.432 40 S N -0.335 115.387 115.700 0.037 0.000 2.389 40 S HA -0.284 4.186 4.470 0.000 0.000 0.231 40 S C 1.789 176.418 174.600 0.048 0.000 1.052 40 S CA 2.098 60.313 58.200 0.027 0.000 1.053 40 S CB -0.037 63.171 63.200 0.014 0.000 0.886 40 S HN 0.397 nan 8.310 nan 0.000 0.456 41 E N -0.509 119.732 120.200 0.068 0.000 2.122 41 E HA 0.027 4.377 4.350 0.000 0.000 0.190 41 E C 1.828 178.504 176.600 0.126 0.000 0.977 41 E CA 1.068 57.515 56.400 0.078 0.000 0.820 41 E CB -0.406 29.337 29.700 0.072 0.000 0.770 41 E HN 0.761 nan 8.360 nan 0.000 0.462 42 H N 0.208 119.318 119.070 0.066 0.000 2.321 42 H HA -0.019 4.537 4.556 0.000 0.000 0.300 42 H C 1.726 177.155 175.328 0.169 0.000 1.087 42 H CA 1.725 57.841 56.048 0.114 0.000 1.319 42 H CB -0.266 29.522 29.762 0.042 0.000 1.379 42 H HN 0.126 nan 8.280 nan 0.000 0.501 43 L N -0.033 121.167 121.223 -0.038 0.000 2.201 43 L HA -0.100 4.240 4.340 0.000 0.000 0.212 43 L C 2.605 179.461 176.870 -0.023 0.000 1.105 43 L CA 1.265 56.061 54.840 -0.073 0.000 0.775 43 L CB -0.367 41.722 42.059 0.051 0.000 0.913 43 L HN 0.267 nan 8.230 nan 0.000 0.440 44 K N -0.168 120.238 120.400 0.009 0.000 2.211 44 K HA -0.152 4.168 4.320 0.000 0.000 0.204 44 K C 1.777 178.359 176.600 -0.030 0.000 1.047 44 K CA 1.149 57.440 56.287 0.006 0.000 0.935 44 K CB 0.189 32.702 32.500 0.020 0.000 0.728 44 K HN 0.125 nan 8.250 nan 0.000 0.452 45 V N -0.653 119.231 119.914 -0.050 0.000 2.672 45 V HA -0.041 4.079 4.120 0.000 0.000 0.242 45 V C 0.199 176.116 176.094 -0.295 0.000 1.059 45 V CA 0.824 63.029 62.300 -0.158 0.000 1.081 45 V CB -0.133 31.589 31.823 -0.168 0.000 0.752 45 V HN 0.227 nan 8.190 nan 0.000 0.472 46 H N 1.334 120.270 119.070 -0.224 0.000 2.432 46 H HA 0.246 4.802 4.556 0.000 0.000 0.226 46 H C 1.331 176.527 175.328 -0.221 0.000 1.634 46 H CA -0.362 55.542 56.048 -0.241 0.000 1.253 46 H CB 0.020 29.563 29.762 -0.364 0.000 1.584 46 H HN 0.361 nan 8.280 nan 0.000 0.545 47 K N 0.284 120.644 120.400 -0.067 0.000 2.360 47 K HA -0.082 4.238 4.320 0.000 0.000 0.201 47 K C 0.988 177.506 176.600 -0.137 0.000 1.046 47 K CA 0.718 56.978 56.287 -0.045 0.000 0.945 47 K CB 0.238 32.732 32.500 -0.011 0.000 0.750 47 K HN 0.109 nan 8.250 nan 0.000 0.464 48 K N 1.636 121.932 120.400 -0.173 0.000 2.486 48 K HA -0.041 4.279 4.320 0.000 0.000 0.194 48 K C -0.016 176.300 176.600 -0.473 0.000 1.033 48 K CA 0.481 56.575 56.287 -0.320 0.000 1.004 48 K CB -0.184 32.233 32.500 -0.139 0.000 0.798 48 K HN 0.207 nan 8.250 nan 0.000 0.495 49 D N 0.727 120.971 120.400 -0.260 0.000 2.494 49 D HA 0.001 4.642 4.640 0.000 0.000 0.217 49 D C 0.915 177.195 176.300 -0.034 0.000 1.153 49 D CA 0.011 53.946 54.000 -0.108 0.000 0.954 49 D CB 0.190 40.976 40.800 -0.024 0.000 1.034 49 D HN 0.035 nan 8.370 nan 0.000 0.518 50 H N 2.201 121.356 119.070 0.142 0.000 2.333 50 H HA -0.069 4.487 4.556 0.000 0.000 0.302 50 H C 1.195 176.591 175.328 0.113 0.000 1.075 50 H CA 1.144 57.237 56.048 0.074 0.000 1.348 50 H CB -0.209 29.529 29.762 -0.041 0.000 1.393 50 H HN 0.566 nan 8.280 nan 0.000 0.509 51 H N 0.672 119.849 119.070 0.178 0.000 2.265 51 H HA -0.133 4.423 4.556 0.000 0.000 0.293 51 H C 2.547 177.954 175.328 0.133 0.000 1.089 51 H CA 1.900 58.025 56.048 0.128 0.000 1.244 51 H CB -0.370 29.442 29.762 0.083 0.000 1.355 51 H HN 0.141 nan 8.280 nan 0.000 0.485 52 S N -0.328 115.531 115.700 0.266 0.000 2.372 52 S HA -0.308 4.162 4.470 0.000 0.000 0.227 52 S C 2.050 176.760 174.600 0.182 0.000 1.044 52 S CA 1.507 59.825 58.200 0.195 0.000 1.050 52 S CB -0.506 62.833 63.200 0.232 0.000 0.901 52 S HN 0.580 nan 8.310 nan 0.000 0.447 53 H N 1.997 121.138 119.070 0.118 0.000 2.325 53 H HA -0.202 4.354 4.556 0.000 0.000 0.293 53 H C 2.407 177.772 175.328 0.061 0.000 1.106 53 H CA 2.414 58.516 56.048 0.090 0.000 1.247 53 H CB -0.303 29.525 29.762 0.110 0.000 1.359 53 H HN 0.274 nan 8.280 nan 0.000 0.488 54 R N 0.310 120.956 120.500 0.242 0.000 2.136 54 R HA -0.148 4.192 4.340 0.000 0.000 0.242 54 R C 2.785 179.125 176.300 0.066 0.000 1.131 54 R CA 2.356 58.541 56.100 0.141 0.000 0.937 54 R CB -1.327 29.026 30.300 0.088 0.000 0.863 54 R HN 0.426 nan 8.270 nan 0.000 0.435 55 G N 0.774 109.610 108.800 0.059 0.000 2.513 55 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 55 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 55 G C 1.343 176.236 174.900 -0.011 0.000 1.160 55 G CA 1.055 46.170 45.100 0.026 0.000 0.767 55 G HN 0.369 nan 8.290 nan 0.000 0.571 56 L N 0.650 121.844 121.223 -0.049 0.000 2.013 56 L HA -0.047 4.293 4.340 0.000 0.000 0.212 56 L C 2.812 179.622 176.870 -0.101 0.000 1.073 56 L CA 1.531 56.308 54.840 -0.106 0.000 0.753 56 L CB -0.605 41.323 42.059 -0.219 0.000 0.890 56 L HN 0.274 nan 8.230 nan 0.000 0.432 57 L N -1.493 119.670 121.223 -0.100 0.000 2.043 57 L HA -0.298 4.042 4.340 0.000 0.000 0.212 57 L C 2.610 179.470 176.870 -0.016 0.000 1.075 57 L CA 1.933 56.750 54.840 -0.038 0.000 0.752 57 L CB -0.549 41.529 42.059 0.031 0.000 0.891 57 L HN 0.370 nan 8.230 nan 0.000 0.432 58 M N -1.324 118.271 119.600 -0.008 0.000 2.117 58 M HA -0.239 4.241 4.480 0.000 0.000 0.262 58 M C 2.399 178.692 176.300 -0.011 0.000 1.065 58 M CA 1.812 57.110 55.300 -0.004 0.000 1.114 58 M CB -0.415 32.186 32.600 0.003 0.000 1.361 58 M HN 0.280 nan 8.290 nan 0.000 0.408 59 M N -0.240 119.349 119.600 -0.019 0.000 2.086 59 M HA -0.164 4.316 4.480 0.000 0.000 0.261 59 M C 2.223 178.510 176.300 -0.022 0.000 1.067 59 M CA 1.308 56.595 55.300 -0.022 0.000 1.116 59 M CB -0.479 32.104 32.600 -0.027 0.000 1.348 59 M HN 0.100 nan 8.290 nan 0.000 0.407 60 V N 0.262 120.160 119.914 -0.027 0.000 2.343 60 V HA -0.198 3.922 4.120 0.000 0.000 0.247 60 V C 2.545 178.633 176.094 -0.009 0.000 1.051 60 V CA 2.098 64.385 62.300 -0.020 0.000 1.036 60 V CB -1.788 30.020 31.823 -0.026 0.000 0.654 60 V HN 0.637 nan 8.190 nan 0.000 0.451 61 G N -0.496 108.300 108.800 -0.007 0.000 2.545 61 G HA2 -0.405 3.555 3.960 0.000 0.000 0.217 61 G HA3 -0.405 3.555 3.960 0.000 0.000 0.217 61 G C 1.471 176.371 174.900 -0.000 0.000 1.218 61 G CA 1.316 46.415 45.100 -0.001 0.000 0.787 61 G HN 0.507 nan 8.290 nan 0.000 0.571 62 Q N 0.433 120.230 119.800 -0.005 0.000 2.029 62 Q HA -0.196 4.144 4.340 0.000 0.000 0.209 62 Q C 2.514 178.514 176.000 -0.000 0.000 0.999 62 Q CA 2.456 58.255 55.803 -0.006 0.000 0.857 62 Q CB -0.502 28.229 28.738 -0.011 0.000 0.926 62 Q HN 0.524 nan 8.270 nan 0.000 0.415 63 R N -0.321 120.177 120.500 -0.004 0.000 2.139 63 R HA -0.223 4.117 4.340 0.000 0.000 0.243 63 R C 2.410 178.723 176.300 0.022 0.000 1.145 63 R CA 1.781 57.882 56.100 0.001 0.000 0.976 63 R CB -0.241 30.052 30.300 -0.011 0.000 0.866 63 R HN 0.347 nan 8.270 nan 0.000 0.449 64 R N 0.052 120.564 120.500 0.020 0.000 2.061 64 R HA -0.140 4.200 4.340 0.000 0.000 0.230 64 R C 2.128 178.451 176.300 0.038 0.000 1.140 64 R CA 1.669 57.788 56.100 0.031 0.000 0.940 64 R CB -0.125 30.188 30.300 0.021 0.000 0.839 64 R HN 0.069 nan 8.270 nan 0.000 0.429 65 R N 0.528 121.044 120.500 0.027 0.000 2.136 65 R HA -0.188 4.152 4.340 0.000 0.000 0.242 65 R C 2.214 178.552 176.300 0.063 0.000 1.131 65 R CA 1.736 57.855 56.100 0.031 0.000 0.937 65 R CB -1.133 29.173 30.300 0.011 0.000 0.863 65 R HN 0.188 nan 8.270 nan 0.000 0.435 66 L N 0.225 121.485 121.223 0.061 0.000 1.971 66 L HA -0.162 4.178 4.340 0.000 0.000 0.215 66 L C 2.273 179.233 176.870 0.149 0.000 1.072 66 L CA 1.638 56.543 54.840 0.108 0.000 0.758 66 L CB -0.956 41.143 42.059 0.067 0.000 0.889 66 L HN 0.180 nan 8.230 nan 0.000 0.433 67 L N -1.094 120.200 121.223 0.118 0.000 2.263 67 L HA -0.241 4.099 4.340 0.000 0.000 0.216 67 L C 2.764 179.682 176.870 0.081 0.000 1.111 67 L CA 0.977 55.917 54.840 0.167 0.000 0.773 67 L CB -0.333 41.840 42.059 0.191 0.000 0.906 67 L HN 0.309 nan 8.230 nan 0.000 0.439 68 R N -1.167 119.360 120.500 0.045 0.000 2.066 68 R HA -0.188 4.152 4.340 0.000 0.000 0.224 68 R C 2.428 178.720 176.300 -0.013 0.000 1.122 68 R CA 1.150 57.234 56.100 -0.028 0.000 0.974 68 R CB -0.357 29.949 30.300 0.009 0.000 0.871 68 R HN 0.207 nan 8.270 nan 0.000 0.435 69 Y N 1.674 121.947 120.300 -0.045 0.000 2.030 69 Y HA -0.315 4.235 4.550 0.000 0.000 0.274 69 Y C 2.034 177.912 175.900 -0.037 0.000 1.153 69 Y CA 1.991 60.071 58.100 -0.033 0.000 1.115 69 Y CB -0.871 37.583 38.460 -0.010 0.000 0.969 69 Y HN 0.143 nan 8.280 nan 0.000 0.488 70 L N 0.867 122.026 121.223 -0.106 0.000 2.021 70 L HA -0.296 4.044 4.340 0.000 0.000 0.215 70 L C 2.522 179.273 176.870 -0.200 0.000 1.074 70 L CA 2.532 57.277 54.840 -0.158 0.000 0.760 70 L CB -1.185 40.931 42.059 0.094 0.000 0.889 70 L HN 0.458 nan 8.230 nan 0.000 0.433 71 Q N -0.257 119.355 119.800 -0.313 0.000 2.181 71 Q HA -0.271 4.069 4.340 0.000 0.000 0.205 71 Q C 2.413 178.219 176.000 -0.324 0.000 0.980 71 Q CA 2.053 57.507 55.803 -0.583 0.000 0.862 71 Q CB -0.110 28.030 28.738 -0.997 0.000 0.905 71 Q HN 0.630 nan 8.270 nan 0.000 0.429 72 R N -0.135 120.204 120.500 -0.269 0.000 2.060 72 R HA -0.106 4.235 4.340 0.000 0.000 0.225 72 R C 2.127 178.298 176.300 -0.215 0.000 1.155 72 R CA 1.232 57.210 56.100 -0.203 0.000 0.930 72 R CB -0.039 30.171 30.300 -0.151 0.000 0.829 72 R HN 0.079 nan 8.270 nan 0.000 0.433 73 E N 0.761 120.755 120.200 -0.344 0.000 2.012 73 E HA -0.202 4.148 4.350 0.000 0.000 0.211 73 E C 0.050 176.549 176.600 -0.168 0.000 1.029 73 E CA 1.466 57.686 56.400 -0.301 0.000 0.867 73 E CB -0.497 28.898 29.700 -0.508 0.000 0.790 73 E HN 0.315 nan 8.360 nan 0.000 0.482 74 D N 0.366 120.679 120.400 -0.146 0.000 2.462 74 D HA 0.127 4.767 4.640 0.000 0.000 0.249 74 D C -2.146 174.147 176.300 -0.013 0.000 1.117 74 D CA -2.103 51.862 54.000 -0.057 0.000 0.900 74 D CB 1.108 41.894 40.800 -0.023 0.000 1.039 74 D HN -0.137 nan 8.370 nan 0.000 0.516 75 P HA -0.079 nan 4.420 nan 0.000 0.250 75 P C 0.450 177.817 177.300 0.111 0.000 1.239 75 P CA 0.468 63.584 63.100 0.028 0.000 0.756 75 P CB 0.714 32.403 31.700 -0.018 0.000 1.013 76 E N 1.372 121.621 120.200 0.083 0.000 2.207 76 E HA -0.011 4.339 4.350 0.000 0.000 0.197 76 E C 1.990 178.636 176.600 0.077 0.000 0.914 76 E CA 0.598 57.041 56.400 0.072 0.000 0.914 76 E CB -0.376 29.348 29.700 0.040 0.000 0.893 76 E HN 0.134 nan 8.360 nan 0.000 0.479 77 R N -0.295 120.248 120.500 0.073 0.000 2.339 77 R HA -0.031 4.309 4.340 0.000 0.000 0.199 77 R C 1.573 177.927 176.300 0.089 0.000 1.018 77 R CA 0.856 56.996 56.100 0.067 0.000 1.036 77 R CB -0.448 29.888 30.300 0.060 0.000 0.899 77 R HN 0.231 nan 8.270 nan 0.000 0.473 78 Y N 1.693 121.989 120.300 -0.006 0.000 2.265 78 Y HA 0.179 4.730 4.550 0.000 0.000 0.290 78 Y C 1.859 177.760 175.900 0.002 0.000 1.137 78 Y CA 0.501 58.596 58.100 -0.007 0.000 1.147 78 Y CB 0.082 38.529 38.460 -0.022 0.000 1.104 78 Y HN -0.213 nan 8.280 nan 0.000 0.514 79 R N 0.475 120.977 120.500 0.004 0.000 2.332 79 R HA -0.165 4.175 4.340 0.000 0.000 0.239 79 R C 1.812 178.043 176.300 -0.115 0.000 1.160 79 R CA 0.973 57.026 56.100 -0.079 0.000 1.020 79 R CB -0.354 29.985 30.300 0.064 0.000 0.859 79 R HN 0.503 nan 8.270 nan 0.000 0.478 80 A N 0.086 122.852 122.820 -0.089 0.000 1.984 80 A HA 0.038 4.358 4.320 0.000 0.000 0.203 80 A C 1.803 179.353 177.584 -0.057 0.000 1.292 80 A CA -0.119 51.888 52.037 -0.049 0.000 0.782 80 A CB -0.055 18.945 19.000 -0.001 0.000 0.924 80 A HN 0.182 nan 8.150 nan 0.000 0.475 81 L N 0.098 121.272 121.223 -0.081 0.000 2.007 81 L HA 0.025 4.365 4.340 0.000 0.000 0.205 81 L C 2.007 178.797 176.870 -0.133 0.000 1.073 81 L CA 1.703 56.512 54.840 -0.052 0.000 0.744 81 L CB -0.531 41.507 42.059 -0.035 0.000 0.898 81 L HN 0.354 nan 8.230 nan 0.000 0.435 82 I N -0.072 120.313 120.570 -0.307 0.000 2.300 82 I HA -0.289 3.881 4.170 0.000 0.000 0.252 82 I C 2.348 178.352 176.117 -0.189 0.000 1.119 82 I CA 1.693 62.802 61.300 -0.319 0.000 1.384 82 I CB -0.614 36.997 38.000 -0.648 0.000 1.062 82 I HN 0.560 nan 8.210 nan 0.000 0.426 83 E N 1.124 121.224 120.200 -0.167 0.000 2.021 83 E HA -0.193 4.157 4.350 0.000 0.000 0.189 83 E C 2.137 178.720 176.600 -0.029 0.000 0.980 83 E CA 1.006 57.354 56.400 -0.087 0.000 0.803 83 E CB -0.130 29.524 29.700 -0.077 0.000 0.766 83 E HN 0.448 nan 8.360 nan 0.000 0.449 84 K N 0.290 120.694 120.400 0.007 0.000 2.144 84 K HA -0.155 4.166 4.320 0.000 0.000 0.209 84 K C 2.248 178.906 176.600 0.097 0.000 1.047 84 K CA 1.243 57.576 56.287 0.078 0.000 0.927 84 K CB -0.160 32.448 32.500 0.179 0.000 0.716 84 K HN 0.185 nan 8.250 nan 0.000 0.454 85 L N -0.427 120.824 121.223 0.046 0.000 2.509 85 L HA 0.069 4.409 4.340 0.000 0.000 0.222 85 L C 0.533 177.396 176.870 -0.012 0.000 1.123 85 L CA 0.117 54.962 54.840 0.008 0.000 0.856 85 L CB 0.049 42.056 42.059 -0.085 0.000 0.985 85 L HN 0.384 nan 8.230 nan 0.000 0.456 86 G N 1.701 110.488 108.800 -0.021 0.000 2.415 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.283 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.283 86 G C -0.257 174.625 174.900 -0.030 0.000 1.014 86 G CA 0.230 45.316 45.100 -0.023 0.000 1.323 86 G HN 0.284 nan 8.290 nan 0.000 0.502 87 I N -0.235 120.308 120.570 -0.045 0.000 3.730 87 I HA 0.650 4.820 4.170 0.000 0.000 0.273 87 I C 1.049 177.153 176.117 -0.023 0.000 1.166 87 I CA -1.648 59.631 61.300 -0.035 0.000 1.156 87 I CB 0.879 38.852 38.000 -0.046 0.000 1.385 87 I HN 0.341 nan 8.210 nan 0.000 0.486 88 R N 1.248 121.747 120.500 -0.002 0.000 2.190 88 R HA -0.124 4.216 4.340 0.000 0.000 0.331 88 R C -0.472 175.835 176.300 0.011 0.000 1.136 88 R CA 0.397 56.508 56.100 0.017 0.000 1.036 88 R CB -1.480 28.840 30.300 0.033 0.000 2.930 88 R HN 0.963 nan 8.270 nan 0.000 0.501 89 G N 0.000 108.808 108.800 0.013 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925