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 2nyz_1_E DATA FIRST_RESID 7 DATA SEQUENCE DKRTcVSLTT QRLPVSRIKT YTITEGSLRA VIFITKRGLK VcADPQATWV DATA SEQUENCE RDVVRSMDRK SNTRNN 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.299 176.300 -0.002 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 8 K N 1.110 121.508 120.400 -0.003 0.000 2.326 8 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 8 K C -0.447 176.152 176.600 -0.002 0.000 1.018 8 K CA 0.130 56.414 56.287 -0.004 0.000 0.962 8 K CB 0.692 33.189 32.500 -0.005 0.000 0.953 8 K HN 0.236 nan 8.250 nan 0.000 0.475 9 R N 1.659 122.157 120.500 -0.003 0.000 2.534 9 R HA 0.265 4.605 4.340 -0.000 0.000 0.301 9 R C -0.840 175.459 176.300 -0.002 0.000 0.961 9 R CA -0.684 55.415 56.100 -0.001 0.000 0.871 9 R CB 2.045 32.346 30.300 0.001 0.000 1.170 9 R HN 0.760 nan 8.270 nan 0.000 0.446 10 T N -1.485 113.068 114.554 -0.001 0.000 2.908 10 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 10 T C -0.055 174.646 174.700 0.001 0.000 1.034 10 T CA -0.690 61.409 62.100 -0.002 0.000 1.010 10 T CB 1.223 70.090 68.868 -0.003 0.000 1.068 10 T HN 0.517 nan 8.240 nan 0.000 0.481 11 c N 2.571 121.171 118.600 -0.001 0.000 2.435 11 c HA 0.499 5.069 4.570 -0.000 0.000 0.375 11 c C 1.907 176.001 174.090 0.007 0.000 1.281 11 c CA -0.497 55.836 56.329 0.005 0.000 1.963 11 c CB 0.095 42.606 42.510 0.002 0.000 2.490 11 c HN 0.861 nan 8.230 nan 0.000 0.557 12 V N 2.359 122.280 119.914 0.012 0.000 2.922 12 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 12 V C 0.862 176.965 176.094 0.016 0.000 1.094 12 V CA 1.112 63.419 62.300 0.012 0.000 1.106 12 V CB 0.152 31.983 31.823 0.012 0.000 0.799 12 V HN 0.848 nan 8.190 nan 0.000 0.474 13 S N -0.013 115.700 115.700 0.023 0.000 2.548 13 S HA 0.721 5.191 4.470 -0.000 0.000 0.286 13 S C -0.813 173.812 174.600 0.042 0.000 1.098 13 S CA -0.411 57.807 58.200 0.031 0.000 0.930 13 S CB 2.204 65.423 63.200 0.031 0.000 1.070 13 S HN 0.146 nan 8.310 nan 0.000 0.480 14 L N 1.756 123.010 121.223 0.052 0.000 2.322 14 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 14 L C 0.969 177.903 176.870 0.106 0.000 1.036 14 L CA -0.656 54.230 54.840 0.077 0.000 0.807 14 L CB 1.543 43.644 42.059 0.070 0.000 1.226 14 L HN 0.573 nan 8.230 nan 0.000 0.433 15 T N -0.004 114.639 114.554 0.149 0.000 2.855 15 T HA -0.069 4.281 4.350 -0.000 0.000 0.322 15 T C 0.857 175.654 174.700 0.161 0.000 1.088 15 T CA 0.445 62.637 62.100 0.152 0.000 1.104 15 T CB 0.636 69.624 68.868 0.200 0.000 0.996 15 T HN 0.792 nan 8.240 nan 0.000 0.549 16 T N 2.463 117.074 114.554 0.094 0.000 3.044 16 T HA 0.326 4.676 4.350 -0.000 0.000 0.260 16 T C 0.063 174.761 174.700 -0.004 0.000 1.019 16 T CA -0.112 62.030 62.100 0.071 0.000 0.921 16 T CB 0.043 68.937 68.868 0.042 0.000 1.053 16 T HN 0.619 nan 8.240 nan 0.000 0.533 17 Q N 1.521 121.288 119.800 -0.055 0.000 2.337 17 Q HA 0.537 4.877 4.340 -0.000 0.000 0.266 17 Q C -0.504 175.214 176.000 -0.469 0.000 1.023 17 Q CA -0.674 55.006 55.803 -0.205 0.000 0.829 17 Q CB 1.908 30.560 28.738 -0.145 0.000 1.306 17 Q HN 0.258 nan 8.270 nan 0.000 0.449 18 R N 0.943 120.946 120.500 -0.829 0.000 2.694 18 R HA 0.301 4.641 4.340 -0.000 0.000 0.268 18 R C -0.802 174.990 176.300 -0.846 0.000 1.061 18 R CA -0.454 54.676 56.100 -1.617 0.000 1.133 18 R CB 0.353 29.821 30.300 -1.386 0.000 1.020 18 R HN 0.321 nan 8.270 nan 0.000 0.475 19 L N 3.519 124.305 121.223 -0.729 0.000 2.333 19 L HA 0.419 4.758 4.340 -0.000 0.000 0.280 19 L C -2.360 174.387 176.870 -0.204 0.000 1.004 19 L CA -2.381 52.294 54.840 -0.275 0.000 0.820 19 L CB 1.633 43.617 42.059 -0.125 0.000 1.247 19 L HN 0.422 nan 8.230 nan 0.000 0.416 20 P HA 0.034 nan 4.420 nan 0.000 0.267 20 P C 0.881 178.116 177.300 -0.108 0.000 1.205 20 P CA -0.084 62.949 63.100 -0.112 0.000 0.765 20 P CB 0.947 32.594 31.700 -0.087 0.000 0.828 21 V N 3.253 123.115 119.914 -0.086 0.000 2.568 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 21 V C 1.608 177.672 176.094 -0.050 0.000 1.072 21 V CA 2.620 64.871 62.300 -0.082 0.000 1.084 21 V CB -0.971 30.827 31.823 -0.043 0.000 0.676 21 V HN 0.703 nan 8.190 nan 0.000 0.469 22 S N -0.654 115.021 115.700 -0.041 0.000 2.803 22 S HA 0.100 4.570 4.470 -0.000 0.000 0.226 22 S C 1.466 176.051 174.600 -0.025 0.000 0.962 22 S CA 0.200 58.384 58.200 -0.026 0.000 0.968 22 S CB -0.187 62.998 63.200 -0.025 0.000 0.786 22 S HN 0.624 nan 8.310 nan 0.000 0.527 23 R N -0.221 120.258 120.500 -0.035 0.000 2.582 23 R HA 0.392 4.732 4.340 -0.000 0.000 0.285 23 R C -0.095 176.200 176.300 -0.008 0.000 0.940 23 R CA -0.129 55.957 56.100 -0.024 0.000 1.072 23 R CB 0.257 30.534 30.300 -0.038 0.000 1.527 23 R HN 0.376 nan 8.270 nan 0.000 0.538 24 I N 1.104 121.662 120.570 -0.020 0.000 2.662 24 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 24 I C 1.325 177.484 176.117 0.071 0.000 1.046 24 I CA 0.209 61.526 61.300 0.029 0.000 1.361 24 I CB 1.374 39.370 38.000 -0.007 0.000 1.429 24 I HN -0.017 nan 8.210 nan 0.000 0.558 25 K N 1.823 122.291 120.400 0.113 0.000 2.362 25 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 25 K C 0.439 177.119 176.600 0.133 0.000 1.198 25 K CA 0.610 56.956 56.287 0.099 0.000 0.908 25 K CB 0.679 33.225 32.500 0.077 0.000 1.236 25 K HN 0.915 nan 8.250 nan 0.000 0.487 26 T N -2.397 112.265 114.554 0.180 0.000 2.618 26 T HA 0.488 4.838 4.350 -0.000 0.000 0.293 26 T C -1.246 173.657 174.700 0.339 0.000 1.093 26 T CA -0.637 61.578 62.100 0.192 0.000 1.061 26 T CB 1.202 70.112 68.868 0.070 0.000 1.498 26 T HN 0.274 nan 8.240 nan 0.000 0.494 27 Y N -1.698 118.650 120.300 0.081 0.000 2.732 27 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 27 Y C -1.043 174.836 175.900 -0.036 0.000 1.203 27 Y CA -0.571 57.544 58.100 0.025 0.000 1.092 27 Y CB 0.792 39.278 38.460 0.043 0.000 1.345 27 Y HN 1.258 nan 8.280 nan 0.000 0.458 28 T N -0.676 113.876 114.554 -0.004 0.000 2.754 28 T HA 0.749 5.099 4.350 -0.000 0.000 0.296 28 T C -1.286 173.422 174.700 0.012 0.000 1.205 28 T CA -0.838 61.204 62.100 -0.097 0.000 1.009 28 T CB 1.833 70.653 68.868 -0.080 0.000 1.368 28 T HN 0.848 nan 8.240 nan 0.000 0.509 29 I N 2.053 122.610 120.570 -0.022 0.000 2.926 29 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 29 I C 0.709 176.806 176.117 -0.034 0.000 1.463 29 I CA -0.804 60.484 61.300 -0.020 0.000 0.892 29 I CB 0.818 38.822 38.000 0.007 0.000 1.874 29 I HN 0.947 nan 8.210 nan 0.000 0.620 30 T N -0.405 114.126 114.554 -0.039 0.000 2.937 30 T HA 0.158 4.508 4.350 -0.000 0.000 0.316 30 T C 0.148 174.830 174.700 -0.031 0.000 1.079 30 T CA -0.031 62.049 62.100 -0.032 0.000 1.131 30 T CB 0.936 69.787 68.868 -0.028 0.000 1.000 30 T HN 0.453 nan 8.240 nan 0.000 0.549 31 E N 2.012 122.197 120.200 -0.025 0.000 2.437 31 E HA 0.453 4.803 4.350 -0.000 0.000 0.238 31 E C 0.373 176.962 176.600 -0.018 0.000 0.969 31 E CA -0.918 55.469 56.400 -0.023 0.000 0.759 31 E CB 1.222 30.909 29.700 -0.021 0.000 1.283 31 E HN 0.867 nan 8.360 nan 0.000 0.416 32 G N 0.671 109.461 108.800 -0.017 0.000 3.008 32 G HA2 0.126 4.085 3.960 -0.000 0.000 0.181 32 G HA3 0.126 4.085 3.960 -0.000 0.000 0.181 32 G C 1.004 175.897 174.900 -0.012 0.000 1.309 32 G CA -0.232 44.861 45.100 -0.013 0.000 1.009 32 G HN 0.328 nan 8.290 nan 0.000 0.584 33 S N -1.252 114.442 115.700 -0.009 0.000 2.469 33 S HA -0.023 4.447 4.470 -0.000 0.000 0.238 33 S C 0.791 175.386 174.600 -0.008 0.000 0.998 33 S CA 0.902 59.098 58.200 -0.007 0.000 0.957 33 S CB -0.117 63.080 63.200 -0.005 0.000 0.764 33 S HN 0.534 nan 8.310 nan 0.000 0.514 34 L N 1.844 123.061 121.223 -0.010 0.000 2.470 34 L HA 0.485 4.825 4.340 -0.000 0.000 0.253 34 L C -0.205 176.654 176.870 -0.018 0.000 1.163 34 L CA -0.665 54.169 54.840 -0.011 0.000 0.932 34 L CB 1.056 43.111 42.059 -0.006 0.000 1.213 34 L HN 0.081 nan 8.230 nan 0.000 0.485 35 R N 2.689 123.175 120.500 -0.023 0.000 2.679 35 R HA 0.658 4.998 4.340 -0.000 0.000 0.268 35 R C -0.642 175.631 176.300 -0.044 0.000 1.044 35 R CA 0.748 56.829 56.100 -0.032 0.000 1.105 35 R CB 0.637 30.918 30.300 -0.033 0.000 0.989 35 R HN 0.760 nan 8.270 nan 0.000 0.447 36 A N 2.862 125.647 122.820 -0.058 0.000 2.601 36 A HA 0.389 4.709 4.320 -0.000 0.000 0.291 36 A C -1.545 175.963 177.584 -0.127 0.000 1.075 36 A CA -0.745 51.240 52.037 -0.087 0.000 0.671 36 A CB 1.552 20.513 19.000 -0.064 0.000 1.277 36 A HN 0.444 nan 8.150 nan 0.000 0.417 37 V N 1.600 121.383 119.914 -0.218 0.000 2.383 37 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 37 V C -0.312 175.533 176.094 -0.414 0.000 1.036 37 V CA 0.020 62.103 62.300 -0.362 0.000 0.889 37 V CB 0.885 32.324 31.823 -0.640 0.000 0.985 37 V HN 0.565 nan 8.190 nan 0.000 0.459 38 I N 5.988 126.395 120.570 -0.272 0.000 2.307 38 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 38 I C -0.436 175.616 176.117 -0.108 0.000 1.054 38 I CA -0.154 61.055 61.300 -0.152 0.000 1.218 38 I CB 0.425 38.400 38.000 -0.042 0.000 1.398 38 I HN 0.376 nan 8.210 nan 0.000 0.475 39 F N 6.329 126.342 119.950 0.104 0.000 2.418 39 F HA 0.390 4.917 4.527 -0.000 0.000 0.341 39 F C 0.585 176.444 175.800 0.100 0.000 1.120 39 F CA -0.384 57.689 58.000 0.122 0.000 1.232 39 F CB 0.690 39.759 39.000 0.115 0.000 1.175 39 F HN 0.234 nan 8.300 nan 0.000 0.569 40 I N 2.560 123.313 120.570 0.306 0.000 2.405 40 I HA 0.148 4.318 4.170 -0.000 0.000 0.280 40 I C 0.148 176.357 176.117 0.153 0.000 1.027 40 I CA -0.717 60.691 61.300 0.179 0.000 1.161 40 I CB 1.097 39.173 38.000 0.127 0.000 1.300 40 I HN 0.663 nan 8.210 nan 0.000 0.463 41 T N 1.831 116.459 114.554 0.123 0.000 2.791 41 T HA 0.042 4.392 4.350 -0.000 0.000 0.323 41 T C 1.074 175.812 174.700 0.062 0.000 1.082 41 T CA -0.106 62.042 62.100 0.079 0.000 1.084 41 T CB 0.854 69.756 68.868 0.057 0.000 0.992 41 T HN 0.575 nan 8.240 nan 0.000 0.547 42 K N 0.184 120.610 120.400 0.044 0.000 2.360 42 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 42 K C 2.207 178.825 176.600 0.031 0.000 1.046 42 K CA 1.046 57.355 56.287 0.036 0.000 0.940 42 K CB -0.081 32.434 32.500 0.025 0.000 0.748 42 K HN 0.526 nan 8.250 nan 0.000 0.465 43 R N -0.800 119.718 120.500 0.030 0.000 2.432 43 R HA 0.016 4.356 4.340 -0.000 0.000 0.260 43 R C 0.434 176.751 176.300 0.029 0.000 0.935 43 R CA 0.548 56.663 56.100 0.025 0.000 1.080 43 R CB 0.724 31.036 30.300 0.019 0.000 1.155 43 R HN 0.329 nan 8.270 nan 0.000 0.531 44 G N 0.554 109.377 108.800 0.038 0.000 2.211 44 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 44 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 44 G C -0.016 174.911 174.900 0.046 0.000 0.997 44 G CA -0.401 44.723 45.100 0.039 0.000 0.652 44 G HN 0.126 nan 8.290 nan 0.000 0.500 45 L N 0.635 121.888 121.223 0.051 0.000 2.439 45 L HA 0.457 4.796 4.340 -0.000 0.000 0.269 45 L C 0.513 177.431 176.870 0.080 0.000 1.179 45 L CA 0.070 54.944 54.840 0.057 0.000 0.828 45 L CB 0.702 42.794 42.059 0.054 0.000 1.106 45 L HN 0.030 nan 8.230 nan 0.000 0.467 46 K N 2.855 123.302 120.400 0.078 0.000 2.464 46 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 46 K C -0.906 175.758 176.600 0.107 0.000 1.000 46 K CA -0.454 55.889 56.287 0.094 0.000 0.951 46 K CB 1.966 34.505 32.500 0.065 0.000 1.183 46 K HN 0.432 nan 8.250 nan 0.000 0.445 47 V N 0.659 120.671 119.914 0.163 0.000 2.472 47 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 47 V C -0.076 176.126 176.094 0.179 0.000 1.037 47 V CA -0.655 61.752 62.300 0.178 0.000 0.908 47 V CB 1.066 33.024 31.823 0.226 0.000 0.985 47 V HN 0.767 nan 8.190 nan 0.000 0.454 48 c N 5.136 123.809 118.600 0.122 0.000 2.405 48 c HA 0.947 5.517 4.570 -0.000 0.000 0.365 48 c C 0.764 174.922 174.090 0.113 0.000 1.233 48 c CA 0.346 56.711 56.329 0.058 0.000 2.230 48 c CB 0.073 42.604 42.510 0.035 0.000 2.443 48 c HN 1.363 nan 8.230 nan 0.000 0.556 49 A N 1.271 124.101 122.820 0.016 0.000 2.556 49 A HA 0.639 4.959 4.320 -0.000 0.000 0.294 49 A C -1.208 176.324 177.584 -0.086 0.000 1.091 49 A CA -0.360 51.711 52.037 0.056 0.000 0.704 49 A CB 0.892 19.964 19.000 0.120 0.000 1.300 49 A HN 0.772 nan 8.150 nan 0.000 0.406 50 D N 0.959 121.313 120.400 -0.076 0.000 2.371 50 D HA 0.346 4.986 4.640 -0.000 0.000 0.256 50 D C -1.777 174.397 176.300 -0.209 0.000 1.193 50 D CA -1.463 52.473 54.000 -0.108 0.000 0.881 50 D CB 1.172 41.940 40.800 -0.053 0.000 1.143 50 D HN 0.083 nan 8.370 nan 0.000 0.473 51 P HA -0.033 nan 4.420 nan 0.000 0.233 51 P C 0.775 177.980 177.300 -0.159 0.000 1.167 51 P CA 0.606 63.595 63.100 -0.186 0.000 0.770 51 P CB 0.351 31.972 31.700 -0.132 0.000 0.837 52 Q N -0.954 118.767 119.800 -0.131 0.000 2.402 52 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 52 Q C 0.890 176.821 176.000 -0.115 0.000 0.919 52 Q CA 0.051 55.795 55.803 -0.098 0.000 0.923 52 Q CB -0.168 28.534 28.738 -0.059 0.000 1.048 52 Q HN 0.120 nan 8.270 nan 0.000 0.515 53 A N 0.993 123.703 122.820 -0.183 0.000 2.488 53 A HA 0.154 4.474 4.320 -0.000 0.000 0.249 53 A C 1.181 178.614 177.584 -0.252 0.000 1.083 53 A CA 0.131 52.039 52.037 -0.215 0.000 0.768 53 A CB 0.325 19.092 19.000 -0.389 0.000 1.017 53 A HN 0.167 nan 8.150 nan 0.000 0.496 54 T N 2.950 117.453 114.554 -0.085 0.000 2.652 54 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 54 T C 1.731 176.413 174.700 -0.029 0.000 1.039 54 T CA 2.078 64.158 62.100 -0.032 0.000 1.153 54 T CB -0.327 68.571 68.868 0.049 0.000 0.863 54 T HN 0.952 nan 8.240 nan 0.000 0.428 55 W N 1.740 123.043 121.300 0.006 0.000 2.350 55 W HA -0.098 4.562 4.660 -0.000 0.000 0.289 55 W C 1.528 178.053 176.519 0.010 0.000 1.215 55 W CA 0.510 57.852 57.345 -0.004 0.000 1.236 55 W CB -1.484 27.968 29.460 -0.012 0.000 1.130 55 W HN 0.096 nan 8.180 nan 0.000 0.541 56 V N 2.108 121.476 119.914 -0.910 0.000 2.270 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 56 V C 2.973 178.910 176.094 -0.262 0.000 1.043 56 V CA 2.532 64.391 62.300 -0.735 0.000 1.014 56 V CB -1.137 30.181 31.823 -0.843 0.000 0.645 56 V HN 0.140 nan 8.190 nan 0.000 0.447 57 R N 0.169 120.523 120.500 -0.244 0.000 2.096 57 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 57 R C 2.009 178.258 176.300 -0.085 0.000 1.139 57 R CA 2.456 58.471 56.100 -0.143 0.000 0.952 57 R CB -0.466 29.769 30.300 -0.109 0.000 0.854 57 R HN 0.533 nan 8.270 nan 0.000 0.436 58 D N -0.395 119.975 120.400 -0.049 0.000 2.123 58 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 58 D C 1.875 178.170 176.300 -0.009 0.000 0.992 58 D CA 1.382 55.379 54.000 -0.004 0.000 0.833 58 D CB -0.069 40.757 40.800 0.044 0.000 0.954 58 D HN 0.104 nan 8.370 nan 0.000 0.455 59 V N 0.110 120.015 119.914 -0.015 0.000 2.323 59 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 59 V C 2.545 178.601 176.094 -0.063 0.000 1.041 59 V CA 0.856 63.135 62.300 -0.035 0.000 1.025 59 V CB -0.417 31.349 31.823 -0.096 0.000 0.656 59 V HN 0.076 nan 8.190 nan 0.000 0.451 60 V N 0.217 120.053 119.914 -0.129 0.000 2.392 60 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 60 V C 2.562 178.590 176.094 -0.110 0.000 1.059 60 V CA 2.550 64.652 62.300 -0.330 0.000 1.051 60 V CB -0.791 30.804 31.823 -0.380 0.000 0.658 60 V HN 0.502 nan 8.190 nan 0.000 0.455 61 R N -0.246 120.224 120.500 -0.050 0.000 2.057 61 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 61 R C 2.650 178.962 176.300 0.020 0.000 1.136 61 R CA 1.611 57.712 56.100 0.000 0.000 0.952 61 R CB -0.502 29.795 30.300 -0.005 0.000 0.848 61 R HN 0.445 nan 8.270 nan 0.000 0.430 62 S N 0.029 115.736 115.700 0.011 0.000 2.400 62 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 62 S C 1.916 176.541 174.600 0.041 0.000 1.025 62 S CA 1.432 59.645 58.200 0.021 0.000 0.993 62 S CB -0.058 63.149 63.200 0.011 0.000 0.808 62 S HN 0.341 nan 8.310 nan 0.000 0.478 63 M N 0.404 120.041 119.600 0.060 0.000 2.248 63 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 63 M C 1.666 178.052 176.300 0.143 0.000 1.079 63 M CA 1.075 56.446 55.300 0.119 0.000 1.150 63 M CB -0.417 32.301 32.600 0.198 0.000 1.366 63 M HN 0.192 nan 8.290 nan 0.000 0.433 64 D N 0.307 120.798 120.400 0.152 0.000 2.144 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 64 D C 1.874 178.221 176.300 0.078 0.000 0.984 64 D CA 1.200 55.280 54.000 0.133 0.000 0.834 64 D CB -0.319 40.557 40.800 0.127 0.000 0.955 64 D HN 0.268 nan 8.370 nan 0.000 0.465 65 R N 0.220 120.757 120.500 0.061 0.000 2.307 65 R HA -0.022 4.318 4.340 -0.000 0.000 0.199 65 R C 1.545 177.868 176.300 0.039 0.000 1.000 65 R CA 0.697 56.822 56.100 0.042 0.000 1.023 65 R CB 0.238 30.557 30.300 0.032 0.000 0.908 65 R HN -0.155 nan 8.270 nan 0.000 0.473 66 K N -1.513 118.915 120.400 0.048 0.000 2.391 66 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 66 K C 1.036 177.662 176.600 0.044 0.000 1.087 66 K CA 0.350 56.662 56.287 0.042 0.000 1.012 66 K CB 0.635 33.161 32.500 0.043 0.000 0.925 66 K HN -0.016 nan 8.250 nan 0.000 0.547 67 S N -0.495 115.237 115.700 0.054 0.000 2.557 67 S HA 0.194 4.664 4.470 -0.000 0.000 0.223 67 S C 0.978 175.599 174.600 0.035 0.000 0.969 67 S CA -0.069 58.159 58.200 0.047 0.000 0.927 67 S CB -0.213 63.024 63.200 0.061 0.000 0.806 67 S HN 0.447 nan 8.310 nan 0.000 0.489 68 N N -0.312 118.409 118.700 0.034 0.000 2.511 68 N HA -0.015 4.724 4.740 -0.000 0.000 0.190 68 N C 1.319 176.841 175.510 0.020 0.000 1.037 68 N CA 1.009 54.074 53.050 0.026 0.000 0.895 68 N CB 0.148 38.651 38.487 0.027 0.000 1.149 68 N HN 0.246 nan 8.380 nan 0.000 0.437 69 T N 0.942 115.508 114.554 0.021 0.000 2.821 69 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 69 T C 1.139 175.849 174.700 0.015 0.000 1.046 69 T CA 0.817 62.927 62.100 0.017 0.000 1.139 69 T CB -0.051 68.827 68.868 0.016 0.000 0.871 69 T HN 0.147 nan 8.240 nan 0.000 0.454 70 R N 2.464 122.975 120.500 0.018 0.000 3.732 70 R HA 0.205 4.545 4.340 -0.000 0.000 0.258 70 R C 0.083 176.393 176.300 0.015 0.000 1.661 70 R CA 0.021 56.131 56.100 0.017 0.000 1.424 70 R CB -0.328 29.984 30.300 0.020 0.000 1.308 70 R HN 0.168 nan 8.270 nan 0.000 0.634 71 N N 1.907 120.615 118.700 0.013 0.000 2.785 71 N HA -0.029 4.711 4.740 -0.000 0.000 0.224 71 N C -1.116 174.399 175.510 0.009 0.000 1.448 71 N CA -0.052 53.004 53.050 0.011 0.000 0.748 71 N CB 0.102 38.596 38.487 0.012 0.000 1.385 71 N HN 0.423 nan 8.380 nan 0.000 0.538 72 N N 0.000 118.704 118.700 0.007 0.000 1.763 72 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 72 N CA 0.000 53.054 53.050 0.006 0.000 0.885 72 N CB 0.000 38.490 38.487 0.005 0.000 1.341 72 N HN 0.000 nan 8.380 nan 0.000 0.667