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 1yd8_1_V DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.228 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 4.880 124.585 119.800 -0.158 0.000 2.357 2 Q HA 0.632 4.973 4.340 0.001 0.000 0.266 2 Q C -1.752 174.010 176.000 -0.396 0.000 1.021 2 Q CA -0.674 54.969 55.803 -0.267 0.000 0.784 2 Q CB 1.086 29.658 28.738 -0.276 0.000 1.243 2 Q HN 0.654 nan 8.270 nan 0.000 0.465 3 I N -0.128 120.192 120.570 -0.417 0.000 2.910 3 I HA 0.690 4.861 4.170 0.001 0.000 0.310 3 I C -1.095 174.683 176.117 -0.565 0.000 1.043 3 I CA -0.837 60.217 61.300 -0.412 0.000 1.053 3 I CB 1.179 39.047 38.000 -0.220 0.000 1.242 3 I HN 0.332 nan 8.210 nan 0.000 0.452 4 F N 1.486 121.374 119.950 -0.104 0.000 2.594 4 F HA 0.817 5.346 4.527 0.005 0.000 0.335 4 F C -0.235 175.505 175.800 -0.100 0.000 1.058 4 F CA -1.147 56.802 58.000 -0.086 0.000 0.981 4 F CB 1.989 40.944 39.000 -0.075 0.000 1.289 4 F HN 0.151 nan 8.300 nan 0.000 0.490 5 V N 1.981 121.975 119.914 0.134 0.000 2.538 5 V HA 0.234 4.354 4.120 0.001 0.000 0.265 5 V C -0.416 175.714 176.094 0.060 0.000 0.977 5 V CA -0.903 61.425 62.300 0.047 0.000 0.852 5 V CB 0.982 32.815 31.823 0.018 0.000 1.058 5 V HN 0.571 nan 8.190 nan 0.000 0.462 6 K N 2.979 123.405 120.400 0.044 0.000 2.249 6 K HA 0.540 4.861 4.320 0.001 0.000 0.280 6 K C 0.430 177.113 176.600 0.139 0.000 1.033 6 K CA 0.131 56.467 56.287 0.082 0.000 0.946 6 K CB 1.775 34.321 32.500 0.077 0.000 1.005 6 K HN 0.822 nan 8.250 nan 0.000 0.469 7 T N -0.059 114.556 114.554 0.103 0.000 2.889 7 T HA 0.374 4.725 4.350 0.001 0.000 0.278 7 T C 1.760 176.503 174.700 0.072 0.000 0.995 7 T CA -0.840 61.313 62.100 0.089 0.000 0.966 7 T CB 0.595 69.494 68.868 0.052 0.000 1.237 7 T HN 0.449 nan 8.240 nan 0.000 0.591 8 L N -0.227 121.019 121.223 0.039 0.000 2.068 8 L HA 0.014 4.355 4.340 0.001 0.000 0.204 8 L C 3.121 179.999 176.870 0.014 0.000 1.076 8 L CA 1.087 55.935 54.840 0.014 0.000 0.753 8 L CB -1.206 40.851 42.059 -0.004 0.000 0.910 8 L HN 0.769 nan 8.230 nan 0.000 0.439 9 T N -0.533 114.030 114.554 0.016 0.000 2.737 9 T HA -0.129 4.222 4.350 0.001 0.000 0.269 9 T C 1.441 176.150 174.700 0.015 0.000 1.040 9 T CA 1.775 63.882 62.100 0.013 0.000 1.142 9 T CB -0.168 68.708 68.868 0.013 0.000 0.861 9 T HN 0.715 nan 8.240 nan 0.000 0.456 10 G N -0.188 108.626 108.800 0.023 0.000 3.134 10 G HA2 -0.122 3.839 3.960 0.001 0.000 0.195 10 G HA3 -0.122 3.839 3.960 0.001 0.000 0.195 10 G C 0.119 175.036 174.900 0.028 0.000 1.054 10 G CA -0.314 44.800 45.100 0.023 0.000 0.828 10 G HN 0.308 nan 8.290 nan 0.000 0.462 11 K N 2.330 122.746 120.400 0.027 0.000 2.473 11 K HA 0.205 4.526 4.320 0.001 0.000 0.277 11 K C -0.406 176.218 176.600 0.040 0.000 1.052 11 K CA 0.837 57.142 56.287 0.030 0.000 1.114 11 K CB -0.056 32.459 32.500 0.026 0.000 0.869 11 K HN 0.216 nan 8.250 nan 0.000 0.481 12 T N 6.371 120.951 114.554 0.044 0.000 3.368 12 T HA 0.211 4.562 4.350 0.001 0.000 0.321 12 T C 0.508 175.261 174.700 0.088 0.000 1.830 12 T CA -0.458 61.679 62.100 0.062 0.000 1.494 12 T CB -0.403 68.492 68.868 0.045 0.000 1.045 12 T HN 0.571 nan 8.240 nan 0.000 0.729 13 I N 2.370 122.981 120.570 0.069 0.000 2.775 13 I HA 0.085 4.256 4.170 0.001 0.000 0.290 13 I C 0.391 176.551 176.117 0.071 0.000 1.203 13 I CA 0.707 62.039 61.300 0.053 0.000 1.433 13 I CB 0.751 38.767 38.000 0.027 0.000 1.354 13 I HN 0.281 nan 8.210 nan 0.000 0.579 14 T N 7.937 122.510 114.554 0.031 0.000 2.809 14 T HA 0.490 4.841 4.350 0.001 0.000 0.296 14 T C -0.493 174.126 174.700 -0.133 0.000 1.015 14 T CA -0.657 61.410 62.100 -0.056 0.000 0.954 14 T CB 0.277 69.129 68.868 -0.026 0.000 0.950 14 T HN 0.512 nan 8.240 nan 0.000 0.450 15 L N 3.293 124.400 121.223 -0.193 0.000 2.365 15 L HA 0.689 5.030 4.340 0.001 0.000 0.267 15 L C 0.211 176.971 176.870 -0.183 0.000 1.033 15 L CA -1.111 53.635 54.840 -0.157 0.000 0.802 15 L CB 1.352 43.340 42.059 -0.119 0.000 1.267 15 L HN 0.509 nan 8.230 nan 0.000 0.457 16 E N 1.997 122.121 120.200 -0.126 0.000 2.331 16 E HA 0.404 4.755 4.350 0.001 0.000 0.243 16 E C -1.192 175.356 176.600 -0.087 0.000 0.925 16 E CA -0.123 56.210 56.400 -0.110 0.000 0.760 16 E CB 1.897 31.546 29.700 -0.085 0.000 1.254 16 E HN 0.379 nan 8.360 nan 0.000 0.419 17 V N -0.588 119.271 119.914 -0.092 0.000 3.141 17 V HA 0.609 4.730 4.120 0.001 0.000 0.312 17 V C -0.258 175.800 176.094 -0.059 0.000 1.157 17 V CA -1.051 61.208 62.300 -0.070 0.000 1.041 17 V CB 2.652 34.431 31.823 -0.072 0.000 1.071 17 V HN 0.165 nan 8.190 nan 0.000 0.441 18 E N 2.011 122.186 120.200 -0.042 0.000 2.227 18 E HA 0.403 4.754 4.350 0.001 0.000 0.282 18 E C -2.048 174.537 176.600 -0.026 0.000 1.015 18 E CA -2.367 54.015 56.400 -0.031 0.000 0.823 18 E CB 1.693 31.381 29.700 -0.020 0.000 1.081 18 E HN 0.497 nan 8.360 nan 0.000 0.396 19 P HA -0.164 nan 4.420 nan 0.000 0.220 19 P C 0.230 177.532 177.300 0.004 0.000 1.155 19 P CA 1.476 64.568 63.100 -0.013 0.000 0.880 19 P CB 0.323 32.018 31.700 -0.008 0.000 0.790 20 S N -0.546 115.157 115.700 0.005 0.000 2.694 20 S HA 0.122 4.593 4.470 0.001 0.000 0.211 20 S C -0.163 174.445 174.600 0.014 0.000 1.328 20 S CA -0.398 57.812 58.200 0.016 0.000 1.236 20 S CB -0.689 62.519 63.200 0.013 0.000 1.121 20 S HN 0.056 nan 8.310 nan 0.000 0.517 21 D N 2.649 123.055 120.400 0.010 0.000 2.168 21 D HA 0.203 4.844 4.640 0.001 0.000 0.246 21 D C 0.196 176.507 176.300 0.019 0.000 1.050 21 D CA -0.106 53.896 54.000 0.004 0.000 0.857 21 D CB 1.622 42.413 40.800 -0.014 0.000 1.169 21 D HN 0.340 nan 8.370 nan 0.000 0.453 22 T N 1.251 115.817 114.554 0.019 0.000 2.907 22 T HA 0.136 4.487 4.350 0.001 0.000 0.298 22 T C 1.899 176.610 174.700 0.019 0.000 1.017 22 T CA -0.795 61.323 62.100 0.031 0.000 1.118 22 T CB 0.706 69.590 68.868 0.026 0.000 0.948 22 T HN 0.268 nan 8.240 nan 0.000 0.531 23 I N 1.166 121.753 120.570 0.028 0.000 2.567 23 I HA -0.092 4.079 4.170 0.001 0.000 0.257 23 I C 2.387 178.503 176.117 -0.002 0.000 1.184 23 I CA 0.920 62.219 61.300 -0.001 0.000 1.451 23 I CB -1.362 36.632 38.000 -0.010 0.000 1.089 23 I HN 0.755 nan 8.210 nan 0.000 0.441 24 E N 1.243 121.449 120.200 0.010 0.000 2.023 24 E HA -0.204 4.147 4.350 0.001 0.000 0.196 24 E C 1.887 178.486 176.600 -0.001 0.000 1.003 24 E CA 1.196 57.600 56.400 0.007 0.000 0.809 24 E CB -0.307 29.400 29.700 0.011 0.000 0.755 24 E HN 0.540 nan 8.360 nan 0.000 0.449 25 N N 0.601 119.300 118.700 -0.003 0.000 2.106 25 N HA -0.115 4.626 4.740 0.001 0.000 0.188 25 N C 2.197 177.697 175.510 -0.016 0.000 1.029 25 N CA 0.998 54.043 53.050 -0.009 0.000 0.848 25 N CB -0.510 37.972 38.487 -0.009 0.000 1.007 25 N HN -0.027 nan 8.380 nan 0.000 0.423 26 V N 2.141 122.043 119.914 -0.020 0.000 2.277 26 V HA -0.319 3.802 4.120 0.001 0.000 0.255 26 V C 2.310 178.387 176.094 -0.029 0.000 1.074 26 V CA 1.807 64.088 62.300 -0.032 0.000 1.058 26 V CB -0.550 31.248 31.823 -0.041 0.000 0.656 26 V HN 0.350 nan 8.190 nan 0.000 0.449 27 K N 0.102 120.489 120.400 -0.023 0.000 1.985 27 K HA -0.123 4.198 4.320 0.001 0.000 0.210 27 K C 2.312 178.904 176.600 -0.014 0.000 1.047 27 K CA 1.550 57.826 56.287 -0.018 0.000 0.932 27 K CB -0.536 31.956 32.500 -0.013 0.000 0.716 27 K HN 0.481 nan 8.250 nan 0.000 0.439 28 A N 1.586 124.399 122.820 -0.012 0.000 2.076 28 A HA -0.206 4.114 4.320 0.001 0.000 0.220 28 A C 1.981 179.557 177.584 -0.013 0.000 1.160 28 A CA 1.559 53.590 52.037 -0.010 0.000 0.653 28 A CB -0.325 18.670 19.000 -0.008 0.000 0.801 28 A HN 0.239 nan 8.150 nan 0.000 0.455 29 K N -0.301 120.088 120.400 -0.018 0.000 2.103 29 K HA 0.040 4.361 4.320 0.001 0.000 0.204 29 K C 1.652 178.238 176.600 -0.023 0.000 1.052 29 K CA 1.189 57.462 56.287 -0.023 0.000 0.945 29 K CB -0.213 32.268 32.500 -0.031 0.000 0.722 29 K HN 0.526 nan 8.250 nan 0.000 0.443 30 I N 0.780 121.337 120.570 -0.022 0.000 2.353 30 I HA -0.236 3.935 4.170 0.001 0.000 0.248 30 I C 2.632 178.743 176.117 -0.011 0.000 1.119 30 I CA 0.994 62.284 61.300 -0.018 0.000 1.417 30 I CB -0.289 37.702 38.000 -0.015 0.000 1.078 30 I HN 0.340 nan 8.210 nan 0.000 0.421 31 Q N 1.075 120.869 119.800 -0.010 0.000 2.135 31 Q HA -0.295 4.046 4.340 0.001 0.000 0.204 31 Q C 1.765 177.761 176.000 -0.007 0.000 0.981 31 Q CA 1.997 57.795 55.803 -0.007 0.000 0.856 31 Q CB -0.109 28.625 28.738 -0.006 0.000 0.902 31 Q HN 0.337 nan 8.270 nan 0.000 0.425 32 D N -0.413 119.981 120.400 -0.010 0.000 2.348 32 D HA -0.058 4.583 4.640 0.001 0.000 0.216 32 D C 1.274 177.568 176.300 -0.010 0.000 0.970 32 D CA 0.725 54.719 54.000 -0.010 0.000 0.889 32 D CB 0.276 41.068 40.800 -0.013 0.000 0.912 32 D HN 0.275 nan 8.370 nan 0.000 0.524 33 K N -0.440 119.954 120.400 -0.010 0.000 2.225 33 K HA 0.070 4.391 4.320 0.001 0.000 0.204 33 K C 1.417 178.014 176.600 -0.004 0.000 1.047 33 K CA 0.240 56.522 56.287 -0.009 0.000 0.970 33 K CB 0.590 33.082 32.500 -0.012 0.000 0.939 33 K HN -0.071 nan 8.250 nan 0.000 0.472 34 E N -0.404 119.794 120.200 -0.003 0.000 2.452 34 E HA 0.065 4.416 4.350 0.001 0.000 0.197 34 E C 0.809 177.409 176.600 0.000 0.000 1.022 34 E CA 0.538 56.938 56.400 0.001 0.000 0.890 34 E CB 1.011 30.713 29.700 0.003 0.000 0.918 34 E HN 0.517 nan 8.360 nan 0.000 0.496 35 G N 2.163 110.962 108.800 -0.001 0.000 2.153 35 G HA2 -0.292 3.669 3.960 0.001 0.000 0.252 35 G HA3 -0.292 3.669 3.960 0.001 0.000 0.252 35 G C 0.325 175.224 174.900 -0.000 0.000 0.994 35 G CA 0.254 45.353 45.100 -0.001 0.000 0.698 35 G HN 0.276 nan 8.290 nan 0.000 0.521 36 I N 1.846 122.416 120.570 0.000 0.000 2.322 36 I HA 0.214 4.385 4.170 0.001 0.000 0.292 36 I C -1.781 174.336 176.117 0.000 0.000 1.060 36 I CA -2.167 59.134 61.300 0.001 0.000 1.309 36 I CB 1.035 39.036 38.000 0.003 0.000 1.415 36 I HN -0.133 nan 8.210 nan 0.000 0.492 37 P HA -0.010 nan 4.420 nan 0.000 0.263 37 P C -2.048 175.252 177.300 0.000 0.000 1.175 37 P CA -0.683 62.417 63.100 0.000 0.000 0.761 37 P CB 0.119 31.820 31.700 0.001 0.000 0.794 38 P HA -0.163 nan 4.420 nan 0.000 0.217 38 P C 0.743 178.044 177.300 0.001 0.000 1.150 38 P CA 1.399 64.498 63.100 -0.001 0.000 0.832 38 P CB -0.293 31.406 31.700 -0.001 0.000 0.787 39 D N -0.538 119.863 120.400 0.002 0.000 2.403 39 D HA -0.149 4.492 4.640 0.001 0.000 0.260 39 D C 0.752 177.054 176.300 0.004 0.000 1.243 39 D CA 0.567 54.570 54.000 0.004 0.000 0.918 39 D CB -0.499 40.303 40.800 0.004 0.000 0.939 39 D HN 0.236 nan 8.370 nan 0.000 0.507 40 Q N -0.041 119.761 119.800 0.004 0.000 1.956 40 Q HA 0.043 4.383 4.340 0.001 0.000 0.217 40 Q C -0.766 175.236 176.000 0.005 0.000 0.835 40 Q CA -0.156 55.650 55.803 0.004 0.000 0.974 40 Q CB 0.527 29.267 28.738 0.004 0.000 1.258 40 Q HN 0.288 nan 8.270 nan 0.000 0.406 41 Q N 0.257 120.059 119.800 0.004 0.000 2.359 41 Q HA 0.626 4.967 4.340 0.001 0.000 0.275 41 Q C -0.936 175.066 176.000 0.004 0.000 1.082 41 Q CA -0.702 55.103 55.803 0.004 0.000 0.849 41 Q CB 2.312 31.050 28.738 -0.000 0.000 1.377 41 Q HN 0.019 nan 8.270 nan 0.000 0.452 42 R N 1.400 121.904 120.500 0.007 0.000 2.549 42 R HA 0.375 4.716 4.340 0.001 0.000 0.291 42 R C -1.475 174.834 176.300 0.014 0.000 1.164 42 R CA -0.296 55.808 56.100 0.008 0.000 0.973 42 R CB 1.108 31.416 30.300 0.014 0.000 1.210 42 R HN 0.489 nan 8.270 nan 0.000 0.422 43 L N 4.534 125.754 121.223 -0.006 0.000 2.307 43 L HA 0.580 4.921 4.340 0.001 0.000 0.282 43 L C -0.225 176.654 176.870 0.016 0.000 1.051 43 L CA -0.915 53.924 54.840 -0.002 0.000 0.804 43 L CB 1.351 43.378 42.059 -0.054 0.000 1.197 43 L HN 0.400 nan 8.230 nan 0.000 0.431 44 I N 3.499 124.123 120.570 0.089 0.000 2.476 44 I HA 0.286 4.457 4.170 0.001 0.000 0.281 44 I C -0.891 175.368 176.117 0.238 0.000 1.040 44 I CA -0.317 61.066 61.300 0.138 0.000 1.094 44 I CB 1.259 39.358 38.000 0.164 0.000 1.219 44 I HN 0.323 nan 8.210 nan 0.000 0.450 45 F N 6.008 125.960 119.950 0.005 0.000 2.449 45 F HA 0.738 5.265 4.527 -0.002 0.000 0.342 45 F C 0.746 176.582 175.800 0.059 0.000 1.127 45 F CA -0.835 57.176 58.000 0.018 0.000 0.975 45 F CB 1.704 40.696 39.000 -0.013 0.000 1.146 45 F HN 0.734 nan 8.300 nan 0.000 0.444 46 A N 4.040 126.628 122.820 -0.387 0.000 2.800 46 A HA 0.180 4.501 4.320 0.001 0.000 0.292 46 A C 1.427 178.925 177.584 -0.143 0.000 1.474 46 A CA 1.198 52.992 52.037 -0.405 0.000 0.744 46 A CB -2.228 16.346 19.000 -0.710 0.000 1.044 46 A HN 2.695 nan 8.150 nan 0.000 0.489 47 G N -1.278 107.503 108.800 -0.032 0.000 2.203 47 G HA2 -0.180 3.781 3.960 0.001 0.000 0.263 47 G HA3 -0.180 3.781 3.960 0.001 0.000 0.263 47 G C -0.045 174.861 174.900 0.010 0.000 1.012 47 G CA 1.631 46.729 45.100 -0.003 0.000 0.749 47 G HN 2.137 nan 8.290 nan 0.000 0.512 48 K N -1.116 119.300 120.400 0.028 0.000 2.502 48 K HA 0.698 5.019 4.320 0.001 0.000 0.257 48 K C -0.425 176.212 176.600 0.063 0.000 0.938 48 K CA -1.101 55.220 56.287 0.057 0.000 0.819 48 K CB 1.825 34.377 32.500 0.087 0.000 1.333 48 K HN 0.137 nan 8.250 nan 0.000 0.434 49 Q N 1.670 121.505 119.800 0.058 0.000 2.260 49 Q HA 0.355 4.696 4.340 0.001 0.000 0.238 49 Q C -1.056 174.927 176.000 -0.029 0.000 0.948 49 Q CA -0.719 55.095 55.803 0.019 0.000 0.895 49 Q CB 0.856 29.612 28.738 0.030 0.000 1.218 49 Q HN 0.600 nan 8.270 nan 0.000 0.470 50 L N 2.928 124.051 121.223 -0.167 0.000 2.337 50 L HA 0.416 4.757 4.340 0.001 0.000 0.269 50 L C 0.130 176.928 176.870 -0.120 0.000 1.018 50 L CA -0.587 53.984 54.840 -0.447 0.000 0.876 50 L CB 0.923 42.540 42.059 -0.736 0.000 1.236 50 L HN 0.723 nan 8.230 nan 0.000 0.436 51 E N 2.110 122.382 120.200 0.121 0.000 2.461 51 E HA -0.104 4.247 4.350 0.001 0.000 0.263 51 E C -0.028 176.635 176.600 0.104 0.000 1.143 51 E CA -0.001 56.475 56.400 0.126 0.000 0.994 51 E CB 0.901 30.704 29.700 0.171 0.000 0.973 51 E HN 0.569 nan 8.360 nan 0.000 0.457 52 D N 2.342 122.786 120.400 0.072 0.000 2.110 52 D HA -0.075 4.566 4.640 0.001 0.000 0.202 52 D C 1.447 177.788 176.300 0.069 0.000 0.975 52 D CA 1.233 55.266 54.000 0.055 0.000 0.839 52 D CB -0.379 40.442 40.800 0.035 0.000 0.996 52 D HN 0.676 nan 8.370 nan 0.000 0.464 53 G N 0.987 109.827 108.800 0.067 0.000 2.959 53 G HA2 -0.127 3.834 3.960 0.001 0.000 0.203 53 G HA3 -0.127 3.834 3.960 0.001 0.000 0.203 53 G C 0.777 175.722 174.900 0.074 0.000 1.176 53 G CA 0.199 45.333 45.100 0.058 0.000 0.860 53 G HN 0.068 nan 8.290 nan 0.000 0.507 54 R N -1.289 119.286 120.500 0.124 0.000 2.960 54 R HA 0.619 4.959 4.340 0.001 0.000 0.249 54 R C 0.207 176.612 176.300 0.175 0.000 1.192 54 R CA -0.234 55.962 56.100 0.161 0.000 1.035 54 R CB 0.998 31.468 30.300 0.283 0.000 1.234 54 R HN 0.216 nan 8.270 nan 0.000 0.493 55 T N -2.949 111.716 114.554 0.185 0.000 2.644 55 T HA 0.406 4.757 4.350 0.001 0.000 0.253 55 T C 1.222 176.068 174.700 0.244 0.000 0.910 55 T CA -0.786 61.404 62.100 0.150 0.000 1.066 55 T CB 0.307 69.225 68.868 0.082 0.000 1.484 55 T HN 0.377 nan 8.240 nan 0.000 0.560 56 L N 0.639 121.952 121.223 0.150 0.000 2.357 56 L HA 0.154 4.495 4.340 0.001 0.000 0.211 56 L C 2.804 179.770 176.870 0.159 0.000 1.075 56 L CA 0.674 55.608 54.840 0.156 0.000 0.830 56 L CB -0.286 41.798 42.059 0.041 0.000 0.996 56 L HN 0.808 nan 8.230 nan 0.000 0.467 57 S N -1.535 114.224 115.700 0.097 0.000 2.555 57 S HA -0.081 4.390 4.470 0.001 0.000 0.230 57 S C 1.191 175.822 174.600 0.052 0.000 0.978 57 S CA 0.596 58.836 58.200 0.067 0.000 0.934 57 S CB -0.261 62.961 63.200 0.037 0.000 0.766 57 S HN 0.356 nan 8.310 nan 0.000 0.533 58 D N 0.017 120.450 120.400 0.055 0.000 2.333 58 D HA 0.096 4.737 4.640 0.001 0.000 0.208 58 D C 0.354 176.517 176.300 -0.228 0.000 0.984 58 D CA 0.745 54.686 54.000 -0.098 0.000 0.873 58 D CB 0.069 40.776 40.800 -0.155 0.000 0.935 58 D HN 0.553 nan 8.370 nan 0.000 0.521 59 Y N 0.331 120.681 120.300 0.084 0.000 2.500 59 Y HA 0.147 4.697 4.550 0.001 0.000 0.246 59 Y C -0.057 175.968 175.900 0.208 0.000 1.146 59 Y CA -0.493 57.691 58.100 0.140 0.000 1.230 59 Y CB 0.318 38.886 38.460 0.180 0.000 1.214 59 Y HN -0.215 nan 8.280 nan 0.000 0.526 60 N N 1.468 120.324 118.700 0.259 0.000 2.573 60 N HA -0.191 4.550 4.740 0.001 0.000 0.275 60 N C -1.022 174.644 175.510 0.261 0.000 1.208 60 N CA 0.709 53.887 53.050 0.213 0.000 0.688 60 N CB -1.429 37.167 38.487 0.183 0.000 0.882 60 N HN 0.382 nan 8.380 nan 0.000 0.548 61 I N 1.673 122.299 120.570 0.093 0.000 2.388 61 I HA 0.074 4.245 4.170 0.001 0.000 0.281 61 I C 0.997 177.064 176.117 -0.084 0.000 1.046 61 I CA -0.680 60.551 61.300 -0.114 0.000 1.187 61 I CB 0.838 38.683 38.000 -0.258 0.000 1.351 61 I HN 0.075 nan 8.210 nan 0.000 0.472 62 Q N 4.778 124.558 119.800 -0.035 0.000 2.726 62 Q HA -0.019 4.322 4.340 0.001 0.000 0.242 62 Q C 0.156 176.131 176.000 -0.042 0.000 1.130 62 Q CA 0.157 55.954 55.803 -0.009 0.000 1.031 62 Q CB 0.366 29.124 28.738 0.034 0.000 1.326 62 Q HN 0.574 nan 8.270 nan 0.000 0.572 63 K N 0.085 120.473 120.400 -0.019 0.000 2.322 63 K HA 0.150 4.471 4.320 0.001 0.000 0.283 63 K C -0.454 176.146 176.600 0.000 0.000 1.042 63 K CA -0.094 56.175 56.287 -0.030 0.000 0.958 63 K CB 0.624 33.112 32.500 -0.020 0.000 0.984 63 K HN 0.519 nan 8.250 nan 0.000 0.473 64 E N 0.293 120.480 120.200 -0.021 0.000 2.596 64 E HA -0.148 4.202 4.350 0.001 0.000 0.272 64 E C -1.091 175.652 176.600 0.239 0.000 1.039 64 E CA 0.396 56.876 56.400 0.133 0.000 0.804 64 E CB -1.618 28.216 29.700 0.224 0.000 1.373 64 E HN 0.702 nan 8.360 nan 0.000 0.404 65 S N 0.646 116.378 115.700 0.053 0.000 2.525 65 S HA 0.349 4.820 4.470 0.001 0.000 0.278 65 S C 0.264 174.859 174.600 -0.008 0.000 1.234 65 S CA -0.502 57.674 58.200 -0.040 0.000 1.058 65 S CB 1.801 64.818 63.200 -0.306 0.000 0.983 65 S HN 0.134 nan 8.310 nan 0.000 0.495 66 T N 3.938 118.489 114.554 -0.006 0.000 2.889 66 T HA 0.487 4.837 4.350 0.001 0.000 0.291 66 T C -0.237 174.368 174.700 -0.158 0.000 0.995 66 T CA -0.335 61.749 62.100 -0.026 0.000 1.092 66 T CB 0.102 68.912 68.868 -0.098 0.000 0.954 66 T HN 0.337 nan 8.240 nan 0.000 0.506 67 L N 2.901 124.031 121.223 -0.155 0.000 2.354 67 L HA 0.499 4.840 4.340 0.001 0.000 0.269 67 L C -0.182 176.583 176.870 -0.175 0.000 1.005 67 L CA -1.195 53.556 54.840 -0.148 0.000 0.819 67 L CB 1.638 43.637 42.059 -0.100 0.000 1.311 67 L HN 0.545 nan 8.230 nan 0.000 0.423 68 H N 2.776 121.885 119.070 0.063 0.000 2.488 68 H HA 0.375 4.931 4.556 0.000 0.000 0.322 68 H C -0.854 174.489 175.328 0.024 0.000 1.078 68 H CA -0.557 55.517 56.048 0.044 0.000 1.260 68 H CB 2.354 32.144 29.762 0.046 0.000 1.425 68 H HN 0.234 nan 8.280 nan 0.000 0.471 69 L N 4.882 126.192 121.223 0.144 0.000 2.287 69 L HA 0.405 4.746 4.340 0.001 0.000 0.287 69 L C -1.056 175.852 176.870 0.063 0.000 1.022 69 L CA -0.432 54.455 54.840 0.077 0.000 0.814 69 L CB 0.981 43.069 42.059 0.049 0.000 1.217 69 L HN 0.273 nan 8.230 nan 0.000 0.420 70 V N 5.455 125.395 119.914 0.044 0.000 2.864 70 V HA 0.519 4.639 4.120 0.001 0.000 0.314 70 V C -0.649 175.456 176.094 0.018 0.000 1.073 70 V CA -0.740 61.575 62.300 0.026 0.000 0.956 70 V CB 2.036 33.870 31.823 0.017 0.000 1.023 70 V HN 0.525 nan 8.190 nan 0.000 0.435 71 L N 3.896 125.127 121.223 0.013 0.000 2.282 71 L HA 0.531 4.872 4.340 0.001 0.000 0.288 71 L C 0.448 177.322 176.870 0.007 0.000 1.033 71 L CA -0.130 54.715 54.840 0.009 0.000 0.807 71 L CB 1.356 43.420 42.059 0.009 0.000 1.209 71 L HN 0.498 nan 8.230 nan 0.000 0.423 72 R N 3.968 124.471 120.500 0.006 0.000 2.308 72 R HA 0.336 4.677 4.340 0.001 0.000 0.325 72 R C -0.500 175.803 176.300 0.005 0.000 1.161 72 R CA -0.848 55.256 56.100 0.006 0.000 1.022 72 R CB 0.124 30.428 30.300 0.006 0.000 1.091 72 R HN 0.311 nan 8.270 nan 0.000 0.497 73 L N 0.000 121.225 121.223 0.004 0.000 2.949 73 L HA 0.000 4.341 4.340 0.001 0.000 0.249 73 L CA 0.000 54.842 54.840 0.003 0.000 0.813 73 L CB 0.000 42.061 42.059 0.003 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502