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 1p3q_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 0.000 176.219 176.300 -0.134 0.000 0.000 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.000 1 M CB 0.000 32.545 32.600 -0.092 0.000 0.000 2 Q N 2.695 122.387 119.800 -0.180 0.000 2.235 2 Q HA 0.777 5.117 4.340 -0.000 0.000 0.250 2 Q C -0.659 175.077 176.000 -0.440 0.000 0.909 2 Q CA -0.367 55.265 55.803 -0.284 0.000 0.910 2 Q CB 2.367 30.919 28.738 -0.311 0.000 1.223 2 Q HN 0.778 nan 8.270 nan 0.000 0.432 3 I N -2.209 118.075 120.570 -0.477 0.000 3.145 3 I HA 0.651 4.821 4.170 -0.000 0.000 0.313 3 I C -1.076 174.688 176.117 -0.589 0.000 1.122 3 I CA -1.199 59.778 61.300 -0.538 0.000 0.987 3 I CB 1.925 39.750 38.000 -0.292 0.000 1.236 3 I HN 0.305 nan 8.210 nan 0.000 0.453 4 F N 1.769 121.677 119.950 -0.071 0.000 2.561 4 F HA 0.752 5.279 4.527 0.000 0.000 0.321 4 F C -0.412 175.332 175.800 -0.092 0.000 1.065 4 F CA -1.168 56.792 58.000 -0.066 0.000 0.934 4 F CB 2.318 41.285 39.000 -0.054 0.000 1.215 4 F HN 0.103 nan 8.300 nan 0.000 0.471 5 V N 2.583 122.572 119.914 0.126 0.000 2.525 5 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 5 V C -0.488 175.610 176.094 0.008 0.000 1.034 5 V CA -1.191 61.119 62.300 0.017 0.000 0.863 5 V CB 1.798 33.623 31.823 0.005 0.000 0.999 5 V HN 0.561 nan 8.190 nan 0.000 0.423 6 K N 3.603 123.972 120.400 -0.051 0.000 2.312 6 K HA 0.372 4.692 4.320 -0.000 0.000 0.287 6 K C 0.616 177.230 176.600 0.024 0.000 1.062 6 K CA -0.110 56.167 56.287 -0.016 0.000 0.934 6 K CB 1.639 34.131 32.500 -0.014 0.000 1.027 6 K HN 0.953 nan 8.250 nan 0.000 0.478 7 T N -0.565 114.004 114.554 0.025 0.000 2.793 7 T HA 0.200 4.550 4.350 -0.000 0.000 0.299 7 T C 1.882 176.603 174.700 0.035 0.000 1.038 7 T CA -0.628 61.488 62.100 0.028 0.000 0.948 7 T CB 0.312 69.191 68.868 0.019 0.000 1.231 7 T HN 0.445 nan 8.240 nan 0.000 0.538 8 L N 0.547 121.786 121.223 0.027 0.000 2.131 8 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 8 L C 2.783 179.667 176.870 0.023 0.000 1.092 8 L CA 1.689 56.545 54.840 0.026 0.000 0.759 8 L CB -1.191 40.879 42.059 0.018 0.000 0.903 8 L HN 0.920 nan 8.230 nan 0.000 0.435 9 T N -3.656 110.909 114.554 0.018 0.000 3.144 9 T HA 0.345 4.695 4.350 -0.000 0.000 0.249 9 T C 1.385 176.094 174.700 0.016 0.000 1.089 9 T CA 0.386 62.495 62.100 0.014 0.000 0.989 9 T CB 0.657 69.531 68.868 0.009 0.000 0.992 9 T HN 0.499 nan 8.240 nan 0.000 0.540 10 G N 1.732 110.547 108.800 0.025 0.000 2.195 10 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 10 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 10 G C 0.058 174.966 174.900 0.012 0.000 0.984 10 G CA 0.140 45.257 45.100 0.028 0.000 0.633 10 G HN 0.879 nan 8.290 nan 0.000 0.525 11 K N 1.127 121.531 120.400 0.006 0.000 2.355 11 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 11 K C -0.367 176.229 176.600 -0.008 0.000 1.003 11 K CA 0.545 56.829 56.287 -0.005 0.000 0.957 11 K CB 0.313 32.813 32.500 -0.000 0.000 0.939 11 K HN 0.042 nan 8.250 nan 0.000 0.482 12 T N 5.058 119.597 114.554 -0.026 0.000 2.794 12 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 12 T C -0.092 174.621 174.700 0.020 0.000 0.987 12 T CA -0.733 61.353 62.100 -0.023 0.000 0.993 12 T CB 0.311 69.109 68.868 -0.117 0.000 0.939 12 T HN 0.593 nan 8.240 nan 0.000 0.449 13 I N 0.588 121.196 120.570 0.064 0.000 2.863 13 I HA 0.831 5.001 4.170 -0.000 0.000 0.311 13 I C 0.195 176.412 176.117 0.166 0.000 1.026 13 I CA -0.996 60.355 61.300 0.084 0.000 1.077 13 I CB 2.116 40.145 38.000 0.048 0.000 1.262 13 I HN 0.552 nan 8.210 nan 0.000 0.461 14 T N 1.965 116.604 114.554 0.141 0.000 2.925 14 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 14 T C -0.710 173.997 174.700 0.012 0.000 1.021 14 T CA -0.694 61.478 62.100 0.120 0.000 1.042 14 T CB 1.839 70.776 68.868 0.116 0.000 1.037 14 T HN 0.444 nan 8.240 nan 0.000 0.481 15 L N 1.441 122.628 121.223 -0.060 0.000 2.422 15 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 15 L C -0.620 176.191 176.870 -0.098 0.000 0.984 15 L CA -0.788 54.013 54.840 -0.065 0.000 0.819 15 L CB 2.022 44.041 42.059 -0.066 0.000 1.330 15 L HN 0.909 nan 8.230 nan 0.000 0.410 16 E N 2.440 122.597 120.200 -0.071 0.000 2.081 16 E HA 0.609 4.959 4.350 -0.000 0.000 0.276 16 E C -1.094 175.466 176.600 -0.067 0.000 0.950 16 E CA -0.349 56.007 56.400 -0.074 0.000 0.776 16 E CB 0.893 30.563 29.700 -0.050 0.000 1.094 16 E HN 0.383 nan 8.360 nan 0.000 0.402 17 V N 0.864 120.729 119.914 -0.080 0.000 3.141 17 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 17 V C -0.521 175.536 176.094 -0.062 0.000 1.157 17 V CA -0.981 61.278 62.300 -0.068 0.000 1.041 17 V CB 2.145 33.919 31.823 -0.080 0.000 1.071 17 V HN 0.507 nan 8.190 nan 0.000 0.441 18 E N 1.263 121.433 120.200 -0.050 0.000 2.195 18 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 18 E C -2.232 174.341 176.600 -0.044 0.000 0.923 18 E CA -2.002 54.372 56.400 -0.043 0.000 0.790 18 E CB 2.275 31.955 29.700 -0.032 0.000 1.155 18 E HN 0.501 nan 8.360 nan 0.000 0.402 19 P HA -0.166 nan 4.420 nan 0.000 0.218 19 P C 1.122 178.405 177.300 -0.030 0.000 1.146 19 P CA 1.378 64.455 63.100 -0.039 0.000 0.813 19 P CB 0.261 31.941 31.700 -0.033 0.000 0.778 20 S N -2.773 112.911 115.700 -0.026 0.000 2.603 20 S HA 0.014 4.484 4.470 -0.000 0.000 0.220 20 S C 0.626 175.215 174.600 -0.018 0.000 0.967 20 S CA -0.132 58.055 58.200 -0.021 0.000 0.920 20 S CB -0.841 62.347 63.200 -0.020 0.000 0.773 20 S HN 0.007 nan 8.310 nan 0.000 0.529 21 D N 3.574 123.962 120.400 -0.020 0.000 2.414 21 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 21 D C 0.713 177.010 176.300 -0.004 0.000 1.129 21 D CA 0.498 54.489 54.000 -0.016 0.000 0.885 21 D CB 1.287 42.072 40.800 -0.025 0.000 1.198 21 D HN 0.490 nan 8.370 nan 0.000 0.437 22 T N -1.050 113.506 114.554 0.002 0.000 2.874 22 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 22 T C 1.721 176.436 174.700 0.024 0.000 0.994 22 T CA -0.873 61.238 62.100 0.020 0.000 1.015 22 T CB 0.802 69.681 68.868 0.018 0.000 1.028 22 T HN 0.098 nan 8.240 nan 0.000 0.523 23 I N 0.621 121.222 120.570 0.051 0.000 2.286 23 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 23 I C 2.529 178.657 176.117 0.019 0.000 1.115 23 I CA 1.350 62.674 61.300 0.039 0.000 1.392 23 I CB -1.447 36.595 38.000 0.069 0.000 1.065 23 I HN 0.831 nan 8.210 nan 0.000 0.418 24 E N 0.821 121.035 120.200 0.022 0.000 2.085 24 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 24 E C 1.949 178.552 176.600 0.005 0.000 0.994 24 E CA 1.593 58.001 56.400 0.013 0.000 0.801 24 E CB -0.172 29.537 29.700 0.014 0.000 0.743 24 E HN 0.622 nan 8.360 nan 0.000 0.453 25 N N -0.157 118.545 118.700 0.002 0.000 2.084 25 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 25 N C 1.911 177.416 175.510 -0.010 0.000 1.030 25 N CA 1.119 54.166 53.050 -0.005 0.000 0.849 25 N CB 0.043 38.526 38.487 -0.008 0.000 1.012 25 N HN -0.048 nan 8.380 nan 0.000 0.423 26 V N 1.584 121.491 119.914 -0.012 0.000 2.358 26 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 26 V C 2.067 178.152 176.094 -0.015 0.000 1.047 26 V CA 1.585 63.873 62.300 -0.021 0.000 1.035 26 V CB -0.378 31.427 31.823 -0.031 0.000 0.658 26 V HN 0.264 nan 8.190 nan 0.000 0.452 27 K N 0.114 120.509 120.400 -0.008 0.000 2.097 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 27 K C 2.318 178.916 176.600 -0.003 0.000 1.049 27 K CA 1.352 57.637 56.287 -0.004 0.000 0.933 27 K CB -0.402 32.098 32.500 0.001 0.000 0.717 27 K HN 0.476 nan 8.250 nan 0.000 0.442 28 A N 1.967 124.785 122.820 -0.003 0.000 1.883 28 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 28 A C 1.895 179.476 177.584 -0.004 0.000 1.186 28 A CA 1.654 53.689 52.037 -0.003 0.000 0.624 28 A CB -0.318 18.680 19.000 -0.003 0.000 0.822 28 A HN 0.202 nan 8.150 nan 0.000 0.444 29 K N -0.640 119.756 120.400 -0.007 0.000 2.097 29 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 29 K C 1.767 178.363 176.600 -0.006 0.000 1.050 29 K CA 1.364 57.646 56.287 -0.008 0.000 0.938 29 K CB -0.320 32.172 32.500 -0.014 0.000 0.718 29 K HN 0.548 nan 8.250 nan 0.000 0.442 30 I N 1.216 121.783 120.570 -0.005 0.000 2.394 30 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 30 I C 2.769 178.887 176.117 0.001 0.000 1.136 30 I CA 1.104 62.403 61.300 -0.002 0.000 1.425 30 I CB -0.201 37.798 38.000 -0.002 0.000 1.079 30 I HN 0.285 nan 8.210 nan 0.000 0.425 31 Q N 1.033 120.834 119.800 0.001 0.000 2.079 31 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 31 Q C 1.623 177.624 176.000 0.002 0.000 0.974 31 Q CA 1.764 57.568 55.803 0.002 0.000 0.840 31 Q CB 0.072 28.811 28.738 0.002 0.000 0.898 31 Q HN 0.419 nan 8.270 nan 0.000 0.430 32 D N 0.889 121.289 120.400 0.000 0.000 2.123 32 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 32 D C 1.508 177.809 176.300 0.002 0.000 0.992 32 D CA 1.848 55.848 54.000 0.000 0.000 0.833 32 D CB 0.002 40.801 40.800 -0.001 0.000 0.954 32 D HN 0.564 nan 8.370 nan 0.000 0.455 33 K N -0.324 120.078 120.400 0.003 0.000 2.354 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 33 K C 1.209 177.813 176.600 0.006 0.000 1.045 33 K CA 0.328 56.617 56.287 0.005 0.000 1.026 33 K CB 0.588 33.091 32.500 0.006 0.000 0.866 33 K HN -0.127 nan 8.250 nan 0.000 0.530 34 E N 0.616 120.819 120.200 0.006 0.000 2.465 34 E HA 0.084 4.434 4.350 -0.000 0.000 0.209 34 E C 0.836 177.439 176.600 0.006 0.000 0.951 34 E CA 0.658 57.062 56.400 0.007 0.000 0.997 34 E CB 1.072 30.777 29.700 0.008 0.000 1.025 34 E HN 0.477 nan 8.360 nan 0.000 0.500 35 G N 2.067 110.870 108.800 0.005 0.000 2.160 35 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 35 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 35 G C 0.180 175.083 174.900 0.005 0.000 1.022 35 G CA 0.306 45.409 45.100 0.004 0.000 0.741 35 G HN 0.226 nan 8.290 nan 0.000 0.508 36 I N 0.842 121.415 120.570 0.005 0.000 2.382 36 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 36 I C -2.198 173.923 176.117 0.005 0.000 1.002 36 I CA -2.530 58.773 61.300 0.006 0.000 1.135 36 I CB 2.167 40.171 38.000 0.007 0.000 1.288 36 I HN -0.161 nan 8.210 nan 0.000 0.448 37 P HA 0.087 nan 4.420 nan 0.000 0.267 37 P C -2.076 175.227 177.300 0.005 0.000 1.200 37 P CA -0.883 62.219 63.100 0.005 0.000 0.772 37 P CB 0.185 31.888 31.700 0.005 0.000 0.855 38 P HA -0.216 nan 4.420 nan 0.000 0.216 38 P C 0.486 177.790 177.300 0.007 0.000 1.153 38 P CA 1.624 64.727 63.100 0.006 0.000 0.858 38 P CB -0.195 31.508 31.700 0.005 0.000 0.789 39 D N -1.422 118.982 120.400 0.007 0.000 2.309 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 39 D C 1.553 177.858 176.300 0.008 0.000 0.968 39 D CA 0.903 54.908 54.000 0.008 0.000 0.882 39 D CB -0.458 40.346 40.800 0.007 0.000 0.918 39 D HN 0.233 nan 8.370 nan 0.000 0.503 40 Q N -0.103 119.701 119.800 0.007 0.000 2.219 40 Q HA 0.174 4.514 4.340 -0.000 0.000 0.209 40 Q C -0.147 175.858 176.000 0.009 0.000 0.854 40 Q CA 0.121 55.929 55.803 0.008 0.000 0.960 40 Q CB 0.650 29.393 28.738 0.007 0.000 1.116 40 Q HN 0.460 nan 8.270 nan 0.000 0.500 41 Q N 0.657 120.463 119.800 0.009 0.000 2.271 41 Q HA 0.504 4.844 4.340 -0.000 0.000 0.258 41 Q C -0.616 175.390 176.000 0.010 0.000 0.936 41 Q CA -0.299 55.510 55.803 0.010 0.000 0.909 41 Q CB 2.066 30.808 28.738 0.007 0.000 1.253 41 Q HN -0.070 nan 8.270 nan 0.000 0.440 42 R N 2.725 123.233 120.500 0.013 0.000 2.513 42 R HA 0.494 4.834 4.340 -0.000 0.000 0.301 42 R C -1.534 174.776 176.300 0.016 0.000 0.968 42 R CA -0.360 55.747 56.100 0.011 0.000 0.872 42 R CB 0.909 31.216 30.300 0.013 0.000 1.177 42 R HN 0.566 nan 8.270 nan 0.000 0.444 43 L N 5.597 126.822 121.223 0.004 0.000 2.307 43 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 43 L C -0.846 176.032 176.870 0.012 0.000 1.023 43 L CA -1.023 53.822 54.840 0.009 0.000 0.810 43 L CB 1.710 43.754 42.059 -0.025 0.000 1.231 43 L HN 0.538 nan 8.230 nan 0.000 0.423 44 I N 3.504 124.124 120.570 0.082 0.000 2.465 44 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 44 I C -0.852 175.410 176.117 0.241 0.000 1.014 44 I CA -0.246 61.114 61.300 0.100 0.000 1.093 44 I CB 1.807 39.855 38.000 0.080 0.000 1.267 44 I HN 0.256 nan 8.210 nan 0.000 0.431 45 F N 5.564 125.506 119.950 -0.012 0.000 2.588 45 F HA 0.659 5.186 4.527 -0.000 0.000 0.314 45 F C 0.416 176.228 175.800 0.020 0.000 1.134 45 F CA -0.696 57.320 58.000 0.026 0.000 0.961 45 F CB 1.825 40.794 39.000 -0.052 0.000 1.239 45 F HN 0.710 nan 8.300 nan 0.000 0.448 46 A N 3.760 126.132 122.820 -0.747 0.000 2.640 46 A HA 0.170 4.490 4.320 -0.000 0.000 0.300 46 A C 1.565 179.013 177.584 -0.227 0.000 1.499 46 A CA 1.636 53.321 52.037 -0.587 0.000 0.759 46 A CB -2.192 16.342 19.000 -0.776 0.000 1.048 46 A HN 2.765 nan 8.150 nan 0.000 0.450 47 G N -1.880 106.833 108.800 -0.146 0.000 2.179 47 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 47 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 47 G C -0.004 174.876 174.900 -0.035 0.000 1.010 47 G CA 1.267 46.320 45.100 -0.078 0.000 0.736 47 G HN 1.267 nan 8.290 nan 0.000 0.513 48 K N -0.584 119.803 120.400 -0.022 0.000 2.426 48 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 48 K C -0.188 176.397 176.600 -0.025 0.000 0.941 48 K CA -0.801 55.489 56.287 0.006 0.000 0.808 48 K CB 1.965 34.502 32.500 0.062 0.000 1.265 48 K HN 0.187 nan 8.250 nan 0.000 0.432 49 Q N 3.225 123.015 119.800 -0.015 0.000 2.274 49 Q HA 0.286 4.626 4.340 -0.000 0.000 0.256 49 Q C -1.023 174.922 176.000 -0.091 0.000 0.927 49 Q CA -0.538 55.244 55.803 -0.034 0.000 0.939 49 Q CB 0.676 29.414 28.738 0.000 0.000 1.201 49 Q HN 0.482 nan 8.270 nan 0.000 0.426 50 L N 3.192 124.304 121.223 -0.185 0.000 2.349 50 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 50 L C 0.333 177.190 176.870 -0.021 0.000 1.115 50 L CA -0.459 54.189 54.840 -0.319 0.000 0.820 50 L CB 0.851 42.662 42.059 -0.413 0.000 1.135 50 L HN 0.564 nan 8.230 nan 0.000 0.445 51 E N 1.529 121.830 120.200 0.169 0.000 2.191 51 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 51 E C 0.013 176.691 176.600 0.130 0.000 0.972 51 E CA -0.461 56.025 56.400 0.144 0.000 0.804 51 E CB 1.819 31.612 29.700 0.155 0.000 1.110 51 E HN 0.496 nan 8.360 nan 0.000 0.394 52 D N 2.415 122.860 120.400 0.074 0.000 2.170 52 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 52 D C 1.514 177.847 176.300 0.055 0.000 1.004 52 D CA 1.724 55.757 54.000 0.055 0.000 0.860 52 D CB -0.036 40.785 40.800 0.035 0.000 0.931 52 D HN 0.680 nan 8.370 nan 0.000 0.448 53 G N -0.486 108.347 108.800 0.055 0.000 2.813 53 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 53 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 53 G C 0.813 175.734 174.900 0.035 0.000 1.150 53 G CA -0.181 44.941 45.100 0.038 0.000 0.785 53 G HN 0.124 nan 8.290 nan 0.000 0.535 54 R N 0.107 120.646 120.500 0.065 0.000 2.549 54 R HA 0.484 4.823 4.340 -0.000 0.000 0.267 54 R C 0.369 176.703 176.300 0.056 0.000 1.045 54 R CA -0.139 55.977 56.100 0.027 0.000 1.115 54 R CB 0.792 31.080 30.300 -0.020 0.000 1.121 54 R HN 0.217 nan 8.270 nan 0.000 0.543 55 T N -2.046 112.506 114.554 -0.005 0.000 2.936 55 T HA 0.272 4.622 4.350 -0.000 0.000 0.282 55 T C 1.593 176.327 174.700 0.056 0.000 1.003 55 T CA -0.889 61.221 62.100 0.017 0.000 1.005 55 T CB 0.766 69.623 68.868 -0.019 0.000 1.097 55 T HN 0.424 nan 8.240 nan 0.000 0.532 56 L N 0.688 121.937 121.223 0.042 0.000 2.042 56 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 56 L C 3.118 180.001 176.870 0.022 0.000 1.076 56 L CA 1.365 56.227 54.840 0.037 0.000 0.749 56 L CB -0.907 41.127 42.059 -0.041 0.000 0.893 56 L HN 0.742 nan 8.230 nan 0.000 0.432 57 S N -0.279 115.414 115.700 -0.012 0.000 2.383 57 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 57 S C 1.515 176.092 174.600 -0.038 0.000 1.030 57 S CA 1.447 59.636 58.200 -0.019 0.000 1.002 57 S CB -0.375 62.809 63.200 -0.027 0.000 0.829 57 S HN 0.444 nan 8.310 nan 0.000 0.467 58 D N 0.149 120.487 120.400 -0.104 0.000 2.221 58 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 58 D C 0.736 176.844 176.300 -0.320 0.000 0.982 58 D CA 1.134 54.982 54.000 -0.253 0.000 0.857 58 D CB -0.150 40.403 40.800 -0.412 0.000 0.934 58 D HN 0.573 nan 8.370 nan 0.000 0.475 59 Y N -0.260 120.065 120.300 0.041 0.000 2.555 59 Y HA 0.178 4.728 4.550 -0.000 0.000 0.259 59 Y C 0.632 176.631 175.900 0.165 0.000 1.179 59 Y CA -0.365 57.802 58.100 0.111 0.000 1.230 59 Y CB -0.189 38.350 38.460 0.131 0.000 1.146 59 Y HN -0.105 nan 8.280 nan 0.000 0.526 60 N N 1.104 119.916 118.700 0.186 0.000 2.735 60 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 60 N C -0.752 174.851 175.510 0.155 0.000 1.083 60 N CA -0.135 53.015 53.050 0.167 0.000 0.703 60 N CB -0.834 37.776 38.487 0.206 0.000 1.005 60 N HN 0.316 nan 8.380 nan 0.000 0.550 61 I N 1.956 122.518 120.570 -0.013 0.000 2.379 61 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 61 I C 0.799 176.838 176.117 -0.131 0.000 1.063 61 I CA 0.143 61.279 61.300 -0.275 0.000 1.351 61 I CB 0.970 38.706 38.000 -0.440 0.000 1.410 61 I HN 0.179 nan 8.210 nan 0.000 0.505 62 Q N 5.208 124.958 119.800 -0.084 0.000 2.385 62 Q HA 0.385 4.725 4.340 -0.000 0.000 0.262 62 Q C -0.332 175.619 176.000 -0.082 0.000 1.050 62 Q CA -1.205 54.569 55.803 -0.049 0.000 0.903 62 Q CB 1.373 30.117 28.738 0.009 0.000 1.325 62 Q HN 0.389 nan 8.270 nan 0.000 0.485 63 K N 0.901 121.259 120.400 -0.070 0.000 2.511 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.280 63 K C -0.553 175.989 176.600 -0.097 0.000 1.008 63 K CA 0.877 57.103 56.287 -0.102 0.000 1.050 63 K CB 0.092 32.551 32.500 -0.067 0.000 0.889 63 K HN 0.670 nan 8.250 nan 0.000 0.484 64 E N 0.498 120.567 120.200 -0.217 0.000 3.496 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.300 64 E C -0.753 175.878 176.600 0.051 0.000 0.877 64 E CA 0.644 56.933 56.400 -0.185 0.000 1.050 64 E CB -1.232 28.509 29.700 0.069 0.000 1.532 64 E HN 0.608 nan 8.360 nan 0.000 0.447 65 S N 0.402 116.089 115.700 -0.023 0.000 2.585 65 S HA 0.269 4.739 4.470 -0.000 0.000 0.273 65 S C 0.284 174.952 174.600 0.114 0.000 1.339 65 S CA 0.003 58.252 58.200 0.080 0.000 1.028 65 S CB 1.297 64.435 63.200 -0.105 0.000 0.906 65 S HN 0.149 nan 8.310 nan 0.000 0.528 66 T N 3.160 117.849 114.554 0.224 0.000 2.786 66 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 66 T C -0.336 174.382 174.700 0.030 0.000 0.992 66 T CA -0.466 61.716 62.100 0.137 0.000 0.954 66 T CB 0.329 69.251 68.868 0.089 0.000 0.934 66 T HN 0.322 nan 8.240 nan 0.000 0.440 67 L N 3.345 124.515 121.223 -0.087 0.000 2.344 67 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 67 L C 0.228 176.941 176.870 -0.262 0.000 1.035 67 L CA -1.141 53.656 54.840 -0.071 0.000 0.807 67 L CB 0.977 42.990 42.059 -0.077 0.000 1.237 67 L HN 0.545 nan 8.230 nan 0.000 0.442 68 H N 2.573 121.700 119.070 0.095 0.000 2.476 68 H HA 0.322 4.878 4.556 -0.000 0.000 0.328 68 H C -0.843 174.504 175.328 0.032 0.000 1.073 68 H CA -0.754 55.329 56.048 0.058 0.000 1.229 68 H CB 2.577 32.368 29.762 0.048 0.000 1.432 68 H HN 0.232 nan 8.280 nan 0.000 0.477 69 L N 4.206 125.490 121.223 0.101 0.000 2.289 69 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 69 L C -0.880 176.031 176.870 0.067 0.000 1.049 69 L CA -0.402 54.476 54.840 0.063 0.000 0.804 69 L CB 1.003 43.083 42.059 0.035 0.000 1.195 69 L HN 0.314 nan 8.230 nan 0.000 0.428 70 V N 5.897 125.841 119.914 0.049 0.000 2.588 70 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 70 V C -0.379 175.730 176.094 0.023 0.000 1.042 70 V CA -0.835 61.486 62.300 0.036 0.000 0.877 70 V CB 1.752 33.593 31.823 0.030 0.000 0.996 70 V HN 0.679 nan 8.190 nan 0.000 0.425 71 L N 5.079 126.313 121.223 0.019 0.000 2.410 71 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 71 L C 0.707 177.583 176.870 0.011 0.000 1.144 71 L CA 0.337 55.185 54.840 0.014 0.000 0.863 71 L CB 0.383 42.450 42.059 0.012 0.000 1.140 71 L HN 0.700 nan 8.230 nan 0.000 0.463 72 R N 5.431 125.937 120.500 0.010 0.000 2.309 72 R HA 0.247 4.587 4.340 -0.000 0.000 0.331 72 R C -0.674 175.630 176.300 0.007 0.000 1.116 72 R CA -0.293 55.812 56.100 0.009 0.000 0.970 72 R CB 0.012 30.317 30.300 0.009 0.000 1.024 72 R HN 0.645 nan 8.270 nan 0.000 0.472 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502