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 1jri_1_J DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI S 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.511 175.510 0.002 0.000 0.000 10 N CA 0.000 53.053 53.050 0.005 0.000 0.000 10 N CB 0.000 38.492 38.487 0.008 0.000 0.000 11 V N 1.071 120.985 119.914 0.001 0.000 3.590 11 V HA 0.115 4.235 4.120 -0.000 0.000 0.272 11 V C 0.875 176.968 176.094 -0.001 0.000 1.233 11 V CA 1.064 63.364 62.300 -0.001 0.000 1.182 11 V CB -0.532 31.290 31.823 -0.002 0.000 0.901 11 V HN 0.625 nan 8.190 nan 0.000 0.485 12 Q N 0.397 120.197 119.800 0.000 0.000 2.164 12 Q HA 0.387 4.727 4.340 -0.000 0.000 0.226 12 Q C 0.123 176.124 176.000 0.002 0.000 0.813 12 Q CA -0.097 55.706 55.803 0.000 0.000 0.978 12 Q CB 0.961 29.699 28.738 0.001 0.000 1.149 12 Q HN 0.641 nan 8.270 nan 0.000 0.489 13 R N 1.452 121.954 120.500 0.003 0.000 2.639 13 R HA 0.186 4.526 4.340 -0.000 0.000 0.273 13 R C -2.170 174.132 176.300 0.004 0.000 1.732 13 R CA -1.111 54.993 56.100 0.008 0.000 1.586 13 R CB 0.999 31.308 30.300 0.016 0.000 1.263 13 R HN -0.033 nan 8.270 nan 0.000 0.615 14 P HA -0.123 nan 4.420 nan 0.000 0.234 14 P C 0.858 178.139 177.300 -0.031 0.000 1.167 14 P CA 0.800 63.890 63.100 -0.016 0.000 0.763 14 P CB 0.453 32.144 31.700 -0.016 0.000 0.835 15 L N -0.190 121.020 121.223 -0.021 0.000 2.395 15 L HA -0.054 4.286 4.340 -0.000 0.000 0.218 15 L C 1.846 178.692 176.870 -0.040 0.000 1.130 15 L CA 0.903 55.712 54.840 -0.051 0.000 0.826 15 L CB -0.694 41.380 42.059 0.025 0.000 0.941 15 L HN -0.084 nan 8.230 nan 0.000 0.451 16 D N 0.639 121.050 120.400 0.018 0.000 2.263 16 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 16 D C 2.191 178.493 176.300 0.004 0.000 0.971 16 D CA 1.225 55.254 54.000 0.048 0.000 0.867 16 D CB 0.145 40.971 40.800 0.042 0.000 0.929 16 D HN 0.308 nan 8.370 nan 0.000 0.492 17 A N 0.835 123.632 122.820 -0.039 0.000 1.940 17 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 17 A C 2.355 179.883 177.584 -0.093 0.000 1.176 17 A CA 0.799 52.806 52.037 -0.051 0.000 0.631 17 A CB -0.704 18.263 19.000 -0.055 0.000 0.814 17 A HN 0.212 nan 8.150 nan 0.000 0.446 18 L N -0.816 120.279 121.223 -0.214 0.000 2.017 18 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 18 L C 2.870 179.648 176.870 -0.153 0.000 1.073 18 L CA 1.114 55.714 54.840 -0.399 0.000 0.745 18 L CB -0.996 40.378 42.059 -1.141 0.000 0.894 18 L HN 0.517 nan 8.230 nan 0.000 0.432 19 G N 0.607 109.434 108.800 0.045 0.000 2.631 19 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.219 19 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.219 19 G C 1.154 176.126 174.900 0.121 0.000 1.214 19 G CA 1.137 46.378 45.100 0.234 0.000 0.785 19 G HN 0.416 nan 8.290 nan 0.000 0.596 20 N N 0.859 119.594 118.700 0.060 0.000 2.651 20 N HA -0.037 4.703 4.740 -0.000 0.000 0.193 20 N C 1.708 177.238 175.510 0.034 0.000 1.149 20 N CA 0.960 54.034 53.050 0.040 0.000 0.933 20 N CB 0.021 38.520 38.487 0.021 0.000 0.974 20 N HN 0.269 nan 8.380 nan 0.000 0.448 21 S N -0.213 115.508 115.700 0.034 0.000 2.523 21 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 21 S C 0.709 175.344 174.600 0.058 0.000 0.996 21 S CA -0.478 57.738 58.200 0.028 0.000 0.921 21 S CB 0.707 63.903 63.200 -0.007 0.000 0.829 21 S HN 0.187 nan 8.310 nan 0.000 0.495 22 L N 2.745 124.029 121.223 0.102 0.000 2.573 22 L HA -0.033 4.307 4.340 -0.000 0.000 0.290 22 L C 0.454 177.367 176.870 0.073 0.000 1.247 22 L CA 0.196 55.108 54.840 0.119 0.000 0.876 22 L CB -0.179 41.963 42.059 0.139 0.000 1.123 22 L HN 0.298 nan 8.230 nan 0.000 0.505 23 N N -0.177 118.562 118.700 0.066 0.000 2.753 23 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 23 N C -0.757 174.776 175.510 0.040 0.000 1.097 23 N CA 1.335 54.413 53.050 0.047 0.000 0.786 23 N CB -0.960 37.550 38.487 0.038 0.000 1.137 23 N HN 0.578 nan 8.380 nan 0.000 0.566 24 S N -0.680 115.046 115.700 0.042 0.000 2.638 24 S HA 0.720 5.190 4.470 -0.000 0.000 0.302 24 S C -2.629 171.992 174.600 0.035 0.000 1.096 24 S CA -1.215 57.005 58.200 0.034 0.000 0.953 24 S CB 2.565 65.783 63.200 0.030 0.000 1.107 24 S HN -0.138 nan 8.310 nan 0.000 0.503 25 P HA 0.420 nan 4.420 nan 0.000 0.278 25 P C -1.113 176.208 177.300 0.034 0.000 1.238 25 P CA -0.404 62.716 63.100 0.033 0.000 0.794 25 P CB 0.666 32.383 31.700 0.028 0.000 0.955 26 V N -0.136 119.802 119.914 0.041 0.000 3.188 26 V HA 0.607 4.727 4.120 -0.000 0.000 0.305 26 V C -1.035 175.092 176.094 0.057 0.000 1.232 26 V CA -0.963 61.362 62.300 0.043 0.000 1.043 26 V CB 2.163 34.006 31.823 0.033 0.000 1.068 26 V HN 0.264 nan 8.190 nan 0.000 0.439 27 I N 2.965 123.576 120.570 0.068 0.000 2.436 27 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 27 I C -1.124 175.031 176.117 0.064 0.000 1.010 27 I CA -0.643 60.704 61.300 0.078 0.000 1.098 27 I CB 1.952 40.010 38.000 0.096 0.000 1.266 27 I HN 0.434 nan 8.210 nan 0.000 0.434 28 I N 5.694 126.293 120.570 0.049 0.000 2.339 28 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 28 I C 0.009 176.066 176.117 -0.099 0.000 0.994 28 I CA -0.914 60.371 61.300 -0.025 0.000 1.191 28 I CB 1.199 39.195 38.000 -0.005 0.000 1.343 28 I HN 0.440 nan 8.210 nan 0.000 0.458 29 K N 6.838 127.021 120.400 -0.361 0.000 2.264 29 K HA 0.527 4.847 4.320 -0.000 0.000 0.277 29 K C -0.736 175.678 176.600 -0.311 0.000 1.067 29 K CA -0.200 55.796 56.287 -0.484 0.000 0.900 29 K CB 0.567 32.271 32.500 -1.328 0.000 1.124 29 K HN 0.508 nan 8.250 nan 0.000 0.469 30 L N 3.425 124.568 121.223 -0.133 0.000 2.416 30 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 30 L C 0.380 177.209 176.870 -0.069 0.000 1.093 30 L CA -0.909 53.878 54.840 -0.088 0.000 0.801 30 L CB 1.028 43.073 42.059 -0.023 0.000 1.191 30 L HN 0.517 nan 8.230 nan 0.000 0.459 31 K N 0.859 121.229 120.400 -0.051 0.000 2.412 31 K HA 0.267 4.587 4.320 -0.000 0.000 0.281 31 K C 0.654 177.247 176.600 -0.010 0.000 1.027 31 K CA 0.677 56.947 56.287 -0.027 0.000 0.989 31 K CB 0.511 32.998 32.500 -0.021 0.000 0.935 31 K HN 0.900 nan 8.250 nan 0.000 0.475 32 G N 2.776 111.575 108.800 -0.002 0.000 2.144 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 32 G C 0.181 175.087 174.900 0.012 0.000 0.988 32 G CA -0.029 45.075 45.100 0.007 0.000 0.659 32 G HN 0.895 nan 8.290 nan 0.000 0.522 33 D N -1.762 118.641 120.400 0.005 0.000 2.705 33 D HA -0.162 4.478 4.640 -0.000 0.000 0.187 33 D C 1.041 177.350 176.300 0.015 0.000 1.015 33 D CA 1.582 55.586 54.000 0.007 0.000 1.030 33 D CB -0.417 40.392 40.800 0.014 0.000 1.100 33 D HN 0.559 nan 8.370 nan 0.000 0.439 34 R N 1.509 122.033 120.500 0.040 0.000 2.538 34 R HA 0.145 4.485 4.340 -0.000 0.000 0.282 34 R C 0.443 176.818 176.300 0.125 0.000 1.009 34 R CA 0.806 56.961 56.100 0.092 0.000 1.063 34 R CB 0.239 30.646 30.300 0.179 0.000 0.945 34 R HN 0.321 nan 8.270 nan 0.000 0.414 35 E N 2.272 122.521 120.200 0.082 0.000 2.199 35 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 35 E C -1.032 175.595 176.600 0.044 0.000 0.899 35 E CA -0.572 55.878 56.400 0.082 0.000 0.772 35 E CB 1.141 30.840 29.700 -0.001 0.000 1.155 35 E HN 0.199 nan 8.360 nan 0.000 0.408 36 F N 1.429 121.353 119.950 -0.044 0.000 2.563 36 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 36 F C -0.074 175.715 175.800 -0.017 0.000 1.076 36 F CA -0.678 57.306 58.000 -0.026 0.000 0.921 36 F CB 1.877 40.860 39.000 -0.027 0.000 1.209 36 F HN 0.219 nan 8.300 nan 0.000 0.462 37 R N 1.036 121.602 120.500 0.111 0.000 2.564 37 R HA 0.797 5.137 4.340 -0.000 0.000 0.284 37 R C -0.651 175.695 176.300 0.077 0.000 1.031 37 R CA -1.079 55.067 56.100 0.075 0.000 0.904 37 R CB 2.358 32.674 30.300 0.027 0.000 1.199 37 R HN 0.902 nan 8.270 nan 0.000 0.443 38 G N 0.584 109.428 108.800 0.074 0.000 2.430 38 G HA2 0.329 4.289 3.960 -0.000 0.000 0.300 38 G HA3 0.329 4.289 3.960 -0.000 0.000 0.300 38 G C -1.645 173.288 174.900 0.055 0.000 1.330 38 G CA -0.634 44.505 45.100 0.065 0.000 0.813 38 G HN 0.268 nan 8.290 nan 0.000 0.487 39 V N 0.911 120.855 119.914 0.050 0.000 2.432 39 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 39 V C 0.379 176.506 176.094 0.055 0.000 1.046 39 V CA -0.516 61.812 62.300 0.046 0.000 0.945 39 V CB 1.053 32.900 31.823 0.039 0.000 0.992 39 V HN 0.700 nan 8.190 nan 0.000 0.471 40 L N 6.291 127.549 121.223 0.059 0.000 2.410 40 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 40 L C 0.892 177.816 176.870 0.090 0.000 1.152 40 L CA 0.937 55.823 54.840 0.077 0.000 0.855 40 L CB 0.304 42.407 42.059 0.074 0.000 1.129 40 L HN 0.580 nan 8.230 nan 0.000 0.463 41 K N 2.263 122.722 120.400 0.097 0.000 2.481 41 K HA 0.272 4.592 4.320 -0.000 0.000 0.210 41 K C -0.271 176.378 176.600 0.082 0.000 1.161 41 K CA 0.107 56.442 56.287 0.080 0.000 1.023 41 K CB 0.860 33.390 32.500 0.051 0.000 0.971 41 K HN 0.670 nan 8.250 nan 0.000 0.577 42 S N -0.038 115.742 115.700 0.134 0.000 2.611 42 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 42 S C -2.059 172.677 174.600 0.227 0.000 1.131 42 S CA -0.810 57.436 58.200 0.077 0.000 0.826 42 S CB 0.842 64.045 63.200 0.005 0.000 1.095 42 S HN 0.179 nan 8.310 nan 0.000 0.461 43 F N 0.404 120.359 119.950 0.009 0.000 2.793 43 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 43 F C -1.589 174.221 175.800 0.017 0.000 1.147 43 F CA -0.896 57.112 58.000 0.012 0.000 0.930 43 F CB 0.145 39.151 39.000 0.010 0.000 1.277 43 F HN 0.608 nan 8.300 nan 0.000 0.443 44 D N 1.560 122.099 120.400 0.231 0.000 2.497 44 D HA 0.434 5.074 4.640 -0.000 0.000 0.243 44 D C 1.046 177.472 176.300 0.209 0.000 1.039 44 D CA -0.571 53.513 54.000 0.140 0.000 1.052 44 D CB 1.064 41.953 40.800 0.148 0.000 1.344 44 D HN 0.959 nan 8.370 nan 0.000 0.553 45 L N -1.944 119.314 121.223 0.058 0.000 2.349 45 L HA -0.026 4.314 4.340 -0.000 0.000 0.220 45 L C 0.841 177.623 176.870 -0.148 0.000 1.130 45 L CA 1.280 56.088 54.840 -0.054 0.000 0.791 45 L CB -0.861 41.090 42.059 -0.179 0.000 0.918 45 L HN 0.362 nan 8.230 nan 0.000 0.444 46 H N -0.264 118.846 119.070 0.067 0.000 2.553 46 H HA 0.292 4.848 4.556 -0.000 0.000 0.265 46 H C 0.878 176.230 175.328 0.039 0.000 0.964 46 H CA 0.488 56.560 56.048 0.040 0.000 1.156 46 H CB 0.330 30.107 29.762 0.025 0.000 1.411 46 H HN 0.222 nan 8.280 nan 0.000 0.558 47 M N -0.223 119.472 119.600 0.158 0.000 2.976 47 M HA -0.211 4.269 4.480 -0.000 0.000 0.209 47 M C -0.875 175.487 176.300 0.103 0.000 0.579 47 M CA 0.054 55.417 55.300 0.105 0.000 0.783 47 M CB -1.091 31.528 32.600 0.031 0.000 2.807 47 M HN 0.287 nan 8.290 nan 0.000 0.362 48 N N 2.183 120.965 118.700 0.138 0.000 2.513 48 N HA 0.611 5.351 4.740 -0.000 0.000 0.268 48 N C -0.435 175.140 175.510 0.109 0.000 1.180 48 N CA 0.308 53.407 53.050 0.082 0.000 0.948 48 N CB 0.758 39.285 38.487 0.066 0.000 1.083 48 N HN 0.333 nan 8.380 nan 0.000 0.455 49 L N -0.980 120.282 121.223 0.065 0.000 2.403 49 L HA 0.762 5.102 4.340 -0.000 0.000 0.253 49 L C -0.628 176.271 176.870 0.049 0.000 1.045 49 L CA -1.113 53.785 54.840 0.096 0.000 0.845 49 L CB 0.987 43.110 42.059 0.106 0.000 1.447 49 L HN 0.050 nan 8.230 nan 0.000 0.411 50 V N 1.585 121.539 119.914 0.067 0.000 2.604 50 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 50 V C -0.381 175.746 176.094 0.055 0.000 1.043 50 V CA -0.372 61.954 62.300 0.045 0.000 0.888 50 V CB 1.750 33.596 31.823 0.038 0.000 0.995 50 V HN 0.634 nan 8.190 nan 0.000 0.429 51 L N 3.899 125.151 121.223 0.049 0.000 2.370 51 L HA 0.664 5.003 4.340 -0.000 0.000 0.266 51 L C -0.646 176.257 176.870 0.056 0.000 1.002 51 L CA -0.755 54.121 54.840 0.060 0.000 0.818 51 L CB 2.437 44.542 42.059 0.076 0.000 1.325 51 L HN 0.533 nan 8.230 nan 0.000 0.418 52 N N 0.646 119.376 118.700 0.051 0.000 2.430 52 N HA 0.257 4.997 4.740 -0.000 0.000 0.298 52 N C -0.748 174.788 175.510 0.043 0.000 1.130 52 N CA -0.450 52.625 53.050 0.042 0.000 0.894 52 N CB 1.372 39.880 38.487 0.034 0.000 1.209 52 N HN 0.501 nan 8.380 nan 0.000 0.503 53 D N -0.985 119.437 120.400 0.037 0.000 2.708 53 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 53 D C -0.442 175.881 176.300 0.039 0.000 1.146 53 D CA 0.673 54.692 54.000 0.031 0.000 0.662 53 D CB -1.189 39.626 40.800 0.025 0.000 1.059 53 D HN 0.620 nan 8.370 nan 0.000 0.428 54 A N 0.825 123.679 122.820 0.057 0.000 2.322 54 A HA 0.545 4.865 4.320 -0.000 0.000 0.269 54 A C 0.631 178.240 177.584 0.042 0.000 1.094 54 A CA -0.204 51.883 52.037 0.083 0.000 0.807 54 A CB 0.754 19.844 19.000 0.150 0.000 1.047 54 A HN 0.245 nan 8.150 nan 0.000 0.487 55 E N 1.194 121.394 120.200 0.000 0.000 2.321 55 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 55 E C -1.043 175.367 176.600 -0.318 0.000 0.902 55 E CA -0.765 55.570 56.400 -0.108 0.000 0.758 55 E CB 1.534 31.187 29.700 -0.078 0.000 1.213 55 E HN 0.723 nan 8.360 nan 0.000 0.426 56 E N 4.048 123.917 120.200 -0.553 0.000 2.197 56 E HA 0.401 4.751 4.350 -0.000 0.000 0.281 56 E C -1.215 175.083 176.600 -0.503 0.000 0.995 56 E CA -0.692 55.063 56.400 -1.075 0.000 0.808 56 E CB 0.924 29.812 29.700 -1.353 0.000 1.093 56 E HN 0.407 nan 8.360 nan 0.000 0.394 57 L N 2.619 123.607 121.223 -0.392 0.000 2.304 57 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 57 L C -0.300 176.487 176.870 -0.137 0.000 1.010 57 L CA -0.651 54.072 54.840 -0.195 0.000 0.813 57 L CB 1.685 43.671 42.059 -0.122 0.000 1.315 57 L HN 0.739 nan 8.230 nan 0.000 0.445 58 E N 0.522 120.672 120.200 -0.083 0.000 2.768 58 E HA 0.271 4.621 4.350 -0.000 0.000 0.290 58 E C -1.663 174.919 176.600 -0.032 0.000 1.100 58 E CA -0.276 56.094 56.400 -0.050 0.000 0.768 58 E CB 0.381 30.053 29.700 -0.047 0.000 1.501 58 E HN 0.633 nan 8.360 nan 0.000 0.384 59 D N 2.602 122.990 120.400 -0.020 0.000 3.241 59 D HA -0.155 4.485 4.640 -0.000 0.000 0.248 59 D C 0.848 177.141 176.300 -0.012 0.000 1.093 59 D CA 1.835 55.830 54.000 -0.009 0.000 0.940 59 D CB -0.796 40.001 40.800 -0.006 0.000 0.980 59 D HN 0.878 nan 8.370 nan 0.000 0.421 60 G N 0.417 109.210 108.800 -0.012 0.000 2.238 60 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.270 60 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.270 60 G C 0.057 174.943 174.900 -0.022 0.000 0.977 60 G CA 0.835 45.928 45.100 -0.012 0.000 0.639 60 G HN 0.466 nan 8.290 nan 0.000 0.544 61 E N 0.377 120.559 120.200 -0.030 0.000 2.155 61 E HA 0.487 4.837 4.350 -0.000 0.000 0.264 61 E C 0.329 176.896 176.600 -0.055 0.000 0.886 61 E CA -0.744 55.635 56.400 -0.036 0.000 0.752 61 E CB 1.964 31.648 29.700 -0.028 0.000 1.133 61 E HN 0.147 nan 8.360 nan 0.000 0.414 62 V N 3.148 123.026 119.914 -0.061 0.000 2.599 62 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 62 V C 1.747 177.792 176.094 -0.081 0.000 1.034 62 V CA 1.109 63.357 62.300 -0.087 0.000 1.115 62 V CB 0.411 32.189 31.823 -0.075 0.000 0.934 62 V HN 0.846 nan 8.190 nan 0.000 0.485 63 T N 2.410 116.900 114.554 -0.107 0.000 3.015 63 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 63 T C 0.649 175.302 174.700 -0.078 0.000 1.057 63 T CA -0.004 62.046 62.100 -0.083 0.000 1.066 63 T CB 0.335 69.153 68.868 -0.083 0.000 0.959 63 T HN 0.592 nan 8.240 nan 0.000 0.488 64 R N -0.116 120.320 120.500 -0.106 0.000 2.634 64 R HA 0.545 4.885 4.340 -0.000 0.000 0.263 64 R C -1.551 174.698 176.300 -0.085 0.000 1.060 64 R CA -0.791 55.261 56.100 -0.079 0.000 0.898 64 R CB 1.844 32.106 30.300 -0.063 0.000 1.253 64 R HN 0.072 nan 8.270 nan 0.000 0.461 65 R N 2.609 123.082 120.500 -0.044 0.000 2.409 65 R HA 0.345 4.685 4.340 -0.000 0.000 0.313 65 R C 0.114 176.415 176.300 0.001 0.000 0.953 65 R CA -0.468 55.616 56.100 -0.027 0.000 0.849 65 R CB 1.190 31.478 30.300 -0.020 0.000 1.171 65 R HN 0.478 nan 8.270 nan 0.000 0.458 66 L N 1.384 122.622 121.223 0.025 0.000 2.857 66 L HA 0.321 4.661 4.340 -0.000 0.000 0.249 66 L C 1.324 178.222 176.870 0.047 0.000 1.172 66 L CA -0.141 54.727 54.840 0.047 0.000 0.980 66 L CB 0.238 42.350 42.059 0.088 0.000 1.299 66 L HN 0.983 nan 8.230 nan 0.000 0.535 67 G N 1.109 109.931 108.800 0.038 0.000 2.686 67 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.329 67 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.329 67 G C 0.321 175.248 174.900 0.046 0.000 1.187 67 G CA 0.668 45.789 45.100 0.035 0.000 0.965 67 G HN 0.282 nan 8.290 nan 0.000 0.549 68 T N 0.909 115.487 114.554 0.040 0.000 2.744 68 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 68 T C -0.571 174.155 174.700 0.044 0.000 0.957 68 T CA 0.440 62.564 62.100 0.040 0.000 1.002 68 T CB 1.690 70.576 68.868 0.029 0.000 0.919 68 T HN 1.234 nan 8.240 nan 0.000 0.468 69 V N 5.396 125.340 119.914 0.049 0.000 2.760 69 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 69 V C -1.464 174.636 176.094 0.008 0.000 1.077 69 V CA -1.069 61.254 62.300 0.038 0.000 0.910 69 V CB 2.045 33.913 31.823 0.075 0.000 1.008 69 V HN 0.710 nan 8.190 nan 0.000 0.424 70 L N 7.735 128.952 121.223 -0.011 0.000 2.272 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 70 L C -0.630 176.200 176.870 -0.067 0.000 1.032 70 L CA 0.243 55.069 54.840 -0.024 0.000 0.810 70 L CB 0.933 42.983 42.059 -0.015 0.000 1.205 70 L HN 0.591 nan 8.230 nan 0.000 0.422 71 I N 5.176 125.693 120.570 -0.089 0.000 2.404 71 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 71 I C 0.249 176.308 176.117 -0.097 0.000 0.992 71 I CA -0.777 60.431 61.300 -0.154 0.000 1.149 71 I CB 1.373 39.231 38.000 -0.238 0.000 1.315 71 I HN 0.508 nan 8.210 nan 0.000 0.446 72 R N 3.477 123.917 120.500 -0.099 0.000 2.298 72 R HA 0.180 4.520 4.340 -0.000 0.000 0.310 72 R C 1.265 177.531 176.300 -0.056 0.000 1.068 72 R CA -0.033 56.029 56.100 -0.063 0.000 0.957 72 R CB 1.090 31.352 30.300 -0.064 0.000 1.003 72 R HN 0.936 nan 8.270 nan 0.000 0.454 73 G N 2.067 110.857 108.800 -0.016 0.000 2.450 73 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 73 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 73 G C 1.014 175.910 174.900 -0.008 0.000 1.130 73 G CA 0.771 45.870 45.100 -0.001 0.000 0.760 73 G HN 0.689 nan 8.290 nan 0.000 0.557 74 D N 0.726 121.122 120.400 -0.007 0.000 2.315 74 D HA -0.097 4.543 4.640 -0.000 0.000 0.211 74 D C 1.855 178.140 176.300 -0.024 0.000 0.977 74 D CA 0.919 54.914 54.000 -0.008 0.000 0.894 74 D CB -0.142 40.647 40.800 -0.017 0.000 0.910 74 D HN 0.295 nan 8.370 nan 0.000 0.490 75 N N -0.447 118.226 118.700 -0.045 0.000 2.236 75 N HA 0.089 4.829 4.740 -0.000 0.000 0.196 75 N C 0.102 175.570 175.510 -0.069 0.000 1.114 75 N CA -0.060 52.956 53.050 -0.056 0.000 0.859 75 N CB 0.966 39.407 38.487 -0.077 0.000 0.982 75 N HN 0.303 nan 8.380 nan 0.000 0.493 76 I N 0.917 121.447 120.570 -0.066 0.000 2.519 76 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 76 I C 1.427 177.505 176.117 -0.064 0.000 1.047 76 I CA -0.315 60.935 61.300 -0.082 0.000 1.381 76 I CB 1.563 39.520 38.000 -0.071 0.000 1.417 76 I HN -0.250 nan 8.210 nan 0.000 0.540 77 V N 5.645 125.494 119.914 -0.109 0.000 2.484 77 V HA 0.019 4.139 4.120 -0.000 0.000 0.236 77 V C -0.244 175.873 176.094 0.038 0.000 1.062 77 V CA 0.796 63.064 62.300 -0.055 0.000 1.081 77 V CB -0.200 31.552 31.823 -0.117 0.000 0.751 77 V HN 0.777 nan 8.190 nan 0.000 0.484 78 Y N -1.847 118.449 120.300 -0.006 0.000 2.625 78 Y HA 0.806 5.356 4.550 -0.000 0.000 0.338 78 Y C -1.227 174.664 175.900 -0.014 0.000 1.123 78 Y CA -2.331 55.761 58.100 -0.013 0.000 1.046 78 Y CB 1.130 39.584 38.460 -0.009 0.000 1.299 78 Y HN 0.002 nan 8.280 nan 0.000 0.464 79 I N 2.920 123.649 120.570 0.265 0.000 2.499 79 I HA 0.598 4.768 4.170 -0.000 0.000 0.288 79 I C -0.556 175.668 176.117 0.178 0.000 1.048 79 I CA -0.709 60.686 61.300 0.158 0.000 1.062 79 I CB 2.267 40.282 38.000 0.025 0.000 1.238 79 I HN 0.866 nan 8.210 nan 0.000 0.426 80 S N 0.000 115.809 115.700 0.182 0.000 0.000 80 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 80 S CA 0.000 58.261 58.200 0.101 0.000 0.000 80 S CB 0.000 63.262 63.200 0.103 0.000 0.000 80 S HN 0.000 nan 8.310 nan 0.000 0.000