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 1i4k_1_R DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.293 177.300 -0.012 0.000 0.000 3 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.000 4 R N 1.399 121.893 120.500 -0.010 0.000 2.623 4 R HA 0.154 4.494 4.340 -0.000 0.000 0.271 4 R C -1.778 174.507 176.300 -0.026 0.000 1.043 4 R CA -0.923 55.169 56.100 -0.013 0.000 1.083 4 R CB -0.593 29.703 30.300 -0.006 0.000 0.974 4 R HN 0.079 nan 8.270 nan 0.000 0.436 5 P HA -0.145 nan 4.420 nan 0.000 0.216 5 P C 1.321 178.564 177.300 -0.096 0.000 1.153 5 P CA 0.935 64.005 63.100 -0.051 0.000 0.858 5 P CB 0.156 31.834 31.700 -0.037 0.000 0.789 6 L N -0.114 121.051 121.223 -0.096 0.000 2.079 6 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 6 L C 1.857 178.628 176.870 -0.165 0.000 1.081 6 L CA 1.978 56.715 54.840 -0.172 0.000 0.752 6 L CB -1.877 40.165 42.059 -0.029 0.000 0.896 6 L HN 0.115 nan 8.230 nan 0.000 0.433 7 D N 0.009 120.373 120.400 -0.060 0.000 2.123 7 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 7 D C 2.328 178.598 176.300 -0.050 0.000 0.992 7 D CA 1.135 55.122 54.000 -0.023 0.000 0.833 7 D CB 0.048 40.843 40.800 -0.007 0.000 0.954 7 D HN 0.192 nan 8.370 nan 0.000 0.455 8 V N 1.393 121.263 119.914 -0.074 0.000 2.490 8 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 8 V C 2.618 178.645 176.094 -0.111 0.000 1.061 8 V CA 0.964 63.222 62.300 -0.070 0.000 1.064 8 V CB -0.400 31.387 31.823 -0.060 0.000 0.670 8 V HN 0.206 nan 8.190 nan 0.000 0.461 9 L N 0.162 121.240 121.223 -0.242 0.000 2.056 9 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 9 L C 2.570 179.330 176.870 -0.184 0.000 1.078 9 L CA 1.663 56.270 54.840 -0.387 0.000 0.749 9 L CB -0.748 40.714 42.059 -0.995 0.000 0.901 9 L HN 0.428 nan 8.230 nan 0.000 0.433 10 N N 1.099 119.766 118.700 -0.055 0.000 2.084 10 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 10 N C 1.993 177.565 175.510 0.105 0.000 1.030 10 N CA 1.316 54.502 53.050 0.225 0.000 0.849 10 N CB -0.048 38.573 38.487 0.225 0.000 1.012 10 N HN 0.214 nan 8.380 nan 0.000 0.423 11 R N 0.146 120.670 120.500 0.040 0.000 2.249 11 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 11 R C 1.233 177.551 176.300 0.029 0.000 1.121 11 R CA 1.268 57.385 56.100 0.028 0.000 0.997 11 R CB 0.012 30.316 30.300 0.007 0.000 0.867 11 R HN 0.118 nan 8.270 nan 0.000 0.465 12 S N 0.096 115.814 115.700 0.031 0.000 2.535 12 S HA 0.200 4.670 4.470 -0.000 0.000 0.214 12 S C 0.289 174.925 174.600 0.060 0.000 0.980 12 S CA -0.412 57.810 58.200 0.035 0.000 0.907 12 S CB 0.207 63.417 63.200 0.017 0.000 0.790 12 S HN 0.199 nan 8.310 nan 0.000 0.510 13 L N 2.469 123.745 121.223 0.089 0.000 2.615 13 L HA -0.011 4.329 4.340 -0.000 0.000 0.284 13 L C 0.275 177.178 176.870 0.056 0.000 1.237 13 L CA 0.333 55.227 54.840 0.091 0.000 0.905 13 L CB -0.088 42.028 42.059 0.094 0.000 1.149 13 L HN 0.285 nan 8.230 nan 0.000 0.499 14 K N 1.717 122.146 120.400 0.049 0.000 3.619 14 K HA -0.146 4.174 4.320 -0.000 0.000 0.275 14 K C -0.802 175.818 176.600 0.033 0.000 0.993 14 K CA 0.271 56.579 56.287 0.036 0.000 0.787 14 K CB -1.067 31.450 32.500 0.028 0.000 1.431 14 K HN 0.662 nan 8.250 nan 0.000 0.451 15 S N -0.466 115.256 115.700 0.037 0.000 2.558 15 S HA 0.398 4.867 4.470 -0.000 0.000 0.277 15 S C -2.737 171.886 174.600 0.038 0.000 1.143 15 S CA -1.208 57.012 58.200 0.034 0.000 0.865 15 S CB 2.172 65.391 63.200 0.032 0.000 1.102 15 S HN 0.112 nan 8.310 nan 0.000 0.454 16 P HA 0.434 nan 4.420 nan 0.000 0.272 16 P C -0.763 176.567 177.300 0.048 0.000 1.230 16 P CA -0.286 62.840 63.100 0.043 0.000 0.788 16 P CB 0.649 32.373 31.700 0.040 0.000 0.949 17 V N -1.078 118.871 119.914 0.059 0.000 3.188 17 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 17 V C -0.795 175.350 176.094 0.084 0.000 1.232 17 V CA -1.141 61.199 62.300 0.068 0.000 1.043 17 V CB 1.899 33.759 31.823 0.061 0.000 1.068 17 V HN 0.318 nan 8.190 nan 0.000 0.439 18 I N 1.856 122.491 120.570 0.107 0.000 2.362 18 I HA 0.650 4.819 4.170 -0.000 0.000 0.289 18 I C -0.851 175.316 176.117 0.082 0.000 0.994 18 I CA -0.946 60.425 61.300 0.119 0.000 1.158 18 I CB 1.890 40.005 38.000 0.191 0.000 1.315 18 I HN 0.443 nan 8.210 nan 0.000 0.451 19 V N 6.766 126.692 119.914 0.020 0.000 2.407 19 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 19 V C 0.007 175.991 176.094 -0.184 0.000 1.018 19 V CA -0.668 61.585 62.300 -0.079 0.000 0.842 19 V CB 1.742 33.561 31.823 -0.007 0.000 0.996 19 V HN 0.695 nan 8.190 nan 0.000 0.426 20 R N 5.602 125.783 120.500 -0.531 0.000 2.294 20 R HA 0.672 5.012 4.340 -0.000 0.000 0.319 20 R C -1.245 174.876 176.300 -0.298 0.000 0.984 20 R CA -0.526 55.283 56.100 -0.484 0.000 0.861 20 R CB 0.990 30.772 30.300 -0.864 0.000 1.104 20 R HN 0.679 nan 8.270 nan 0.000 0.451 21 L N 3.269 124.420 121.223 -0.120 0.000 2.358 21 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 21 L C 0.325 177.167 176.870 -0.046 0.000 1.032 21 L CA -1.113 53.692 54.840 -0.059 0.000 0.805 21 L CB 1.215 43.284 42.059 0.016 0.000 1.253 21 L HN 0.518 nan 8.230 nan 0.000 0.452 22 K N 0.769 121.153 120.400 -0.026 0.000 2.451 22 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 22 K C 0.757 177.355 176.600 -0.004 0.000 1.020 22 K CA 0.875 57.155 56.287 -0.011 0.000 1.008 22 K CB 0.347 32.845 32.500 -0.004 0.000 0.917 22 K HN 0.927 nan 8.250 nan 0.000 0.478 23 G N 1.345 110.143 108.800 -0.002 0.000 2.253 23 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 23 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 23 G C 0.745 175.644 174.900 -0.003 0.000 0.997 23 G CA 0.049 45.150 45.100 0.001 0.000 0.640 23 G HN 1.112 nan 8.290 nan 0.000 0.496 24 G N -0.438 108.356 108.800 -0.010 0.000 2.195 24 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.224 24 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.224 24 G C 0.408 175.293 174.900 -0.024 0.000 0.990 24 G CA 1.107 46.199 45.100 -0.014 0.000 0.639 24 G HN 1.186 nan 8.290 nan 0.000 0.514 25 R N 1.137 121.626 120.500 -0.018 0.000 2.738 25 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 25 R C -0.216 176.070 176.300 -0.023 0.000 1.062 25 R CA 0.384 56.470 56.100 -0.023 0.000 1.158 25 R CB 0.290 30.599 30.300 0.015 0.000 1.046 25 R HN 0.410 nan 8.270 nan 0.000 0.493 26 E N 1.274 121.437 120.200 -0.062 0.000 2.383 26 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 26 E C -1.635 174.911 176.600 -0.090 0.000 0.918 26 E CA -0.717 55.663 56.400 -0.032 0.000 0.764 26 E CB 1.846 31.515 29.700 -0.052 0.000 1.252 26 E HN 0.341 nan 8.360 nan 0.000 0.449 27 F N 1.082 121.000 119.950 -0.054 0.000 2.539 27 F HA 0.412 4.939 4.527 0.000 0.000 0.318 27 F C -0.241 175.549 175.800 -0.017 0.000 1.135 27 F CA -0.870 57.112 58.000 -0.031 0.000 0.915 27 F CB 1.508 40.490 39.000 -0.030 0.000 1.176 27 F HN 0.031 nan 8.300 nan 0.000 0.440 28 R N 2.467 123.050 120.500 0.139 0.000 2.343 28 R HA 0.816 5.155 4.340 -0.000 0.000 0.320 28 R C -0.126 176.246 176.300 0.120 0.000 0.956 28 R CA -0.751 55.408 56.100 0.098 0.000 0.836 28 R CB 1.259 31.584 30.300 0.042 0.000 1.151 28 R HN 0.891 nan 8.270 nan 0.000 0.450 29 G N 0.250 109.114 108.800 0.106 0.000 2.495 29 G HA2 0.220 4.180 3.960 -0.000 0.000 0.294 29 G HA3 0.220 4.180 3.960 -0.000 0.000 0.294 29 G C -1.384 173.556 174.900 0.067 0.000 1.397 29 G CA -0.492 44.663 45.100 0.092 0.000 0.790 29 G HN 0.239 nan 8.290 nan 0.000 0.486 30 T N 1.600 116.187 114.554 0.055 0.000 2.727 30 T HA 0.333 4.683 4.350 -0.000 0.000 0.298 30 T C 0.298 175.025 174.700 0.046 0.000 0.942 30 T CA -0.250 61.878 62.100 0.046 0.000 0.997 30 T CB 1.058 69.949 68.868 0.038 0.000 0.917 30 T HN 0.563 nan 8.240 nan 0.000 0.487 31 L N 3.855 125.109 121.223 0.051 0.000 2.700 31 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 31 L C 0.805 177.713 176.870 0.063 0.000 1.176 31 L CA 0.595 55.471 54.840 0.060 0.000 0.961 31 L CB -0.086 42.015 42.059 0.070 0.000 1.249 31 L HN 0.616 nan 8.230 nan 0.000 0.487 32 D N 2.495 122.926 120.400 0.052 0.000 2.407 32 D HA 0.338 4.978 4.640 -0.000 0.000 0.208 32 D C 0.390 176.708 176.300 0.029 0.000 1.083 32 D CA 0.750 54.772 54.000 0.036 0.000 0.844 32 D CB 0.565 41.376 40.800 0.019 0.000 0.967 32 D HN 0.687 nan 8.370 nan 0.000 0.506 33 G N -1.032 107.802 108.800 0.057 0.000 2.451 33 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 33 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 33 G C -1.880 173.087 174.900 0.113 0.000 1.427 33 G CA -0.449 44.657 45.100 0.010 0.000 0.792 33 G HN 0.169 nan 8.290 nan 0.000 0.498 34 Y N -1.252 119.041 120.300 -0.012 0.000 2.814 34 Y HA 0.743 5.293 4.550 -0.000 0.000 0.348 34 Y C -1.439 174.453 175.900 -0.013 0.000 1.245 34 Y CA -0.756 57.337 58.100 -0.011 0.000 1.086 34 Y CB 0.936 39.392 38.460 -0.008 0.000 1.373 34 Y HN 0.940 nan 8.280 nan 0.000 0.451 35 D N -0.025 120.497 120.400 0.203 0.000 2.798 35 D HA 0.338 4.977 4.640 -0.000 0.000 0.308 35 D C 0.215 176.601 176.300 0.144 0.000 1.187 35 D CA -0.554 53.494 54.000 0.081 0.000 1.033 35 D CB 0.545 41.350 40.800 0.009 0.000 1.445 35 D HN 0.429 nan 8.370 nan 0.000 0.550 36 I N 0.034 120.590 120.570 -0.023 0.000 2.163 36 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 36 I C 1.987 178.045 176.117 -0.098 0.000 1.085 36 I CA 1.326 62.563 61.300 -0.105 0.000 1.347 36 I CB -0.885 36.949 38.000 -0.278 0.000 1.044 36 I HN 0.432 nan 8.210 nan 0.000 0.408 37 H N -0.080 119.019 119.070 0.047 0.000 2.563 37 H HA 0.103 4.659 4.556 -0.000 0.000 0.272 37 H C 1.297 176.644 175.328 0.032 0.000 1.005 37 H CA 0.624 56.690 56.048 0.031 0.000 1.171 37 H CB -0.240 29.533 29.762 0.019 0.000 1.351 37 H HN 0.314 nan 8.280 nan 0.000 0.602 38 M N 0.378 120.061 119.600 0.139 0.000 2.936 38 M HA -0.200 4.280 4.480 -0.000 0.000 0.216 38 M C -0.819 175.538 176.300 0.095 0.000 0.544 38 M CA 0.024 55.385 55.300 0.101 0.000 0.774 38 M CB -0.745 31.887 32.600 0.053 0.000 2.799 38 M HN 0.130 nan 8.290 nan 0.000 0.474 39 N N 1.420 120.190 118.700 0.117 0.000 2.508 39 N HA 0.581 5.321 4.740 -0.000 0.000 0.264 39 N C -0.507 175.046 175.510 0.072 0.000 1.216 39 N CA 0.369 53.461 53.050 0.070 0.000 0.943 39 N CB 0.636 39.165 38.487 0.070 0.000 1.113 39 N HN 0.424 nan 8.380 nan 0.000 0.447 40 L N 0.348 121.583 121.223 0.020 0.000 2.341 40 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 40 L C -0.434 176.424 176.870 -0.019 0.000 1.009 40 L CA -1.164 53.691 54.840 0.025 0.000 0.819 40 L CB 1.887 43.942 42.059 -0.006 0.000 1.323 40 L HN 0.017 nan 8.230 nan 0.000 0.425 41 V N 3.142 123.057 119.914 0.003 0.000 2.444 41 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 41 V C -0.288 175.800 176.094 -0.010 0.000 1.022 41 V CA -0.329 61.960 62.300 -0.019 0.000 0.850 41 V CB 1.901 33.719 31.823 -0.009 0.000 0.992 41 V HN 0.479 nan 8.190 nan 0.000 0.426 42 L N 5.882 127.086 121.223 -0.031 0.000 2.333 42 L HA 0.616 4.956 4.340 -0.000 0.000 0.280 42 L C -0.696 176.186 176.870 0.019 0.000 1.004 42 L CA -0.492 54.348 54.840 -0.001 0.000 0.820 42 L CB 1.990 44.044 42.059 -0.007 0.000 1.247 42 L HN 0.406 nan 8.230 nan 0.000 0.416 43 L N 2.816 124.058 121.223 0.031 0.000 2.322 43 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 43 L C -0.225 176.672 176.870 0.046 0.000 1.036 43 L CA -0.707 54.153 54.840 0.033 0.000 0.807 43 L CB 1.251 43.325 42.059 0.025 0.000 1.226 43 L HN 0.652 nan 8.230 nan 0.000 0.433 44 D N 1.834 122.261 120.400 0.046 0.000 2.803 44 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 44 D C -0.134 176.205 176.300 0.066 0.000 1.182 44 D CA 0.899 54.928 54.000 0.048 0.000 0.726 44 D CB -0.340 40.481 40.800 0.036 0.000 0.987 44 D HN 0.641 nan 8.370 nan 0.000 0.412 45 A N 1.320 124.199 122.820 0.099 0.000 2.282 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.324 45 A C 0.191 177.840 177.584 0.108 0.000 1.119 45 A CA -0.564 51.561 52.037 0.147 0.000 0.880 45 A CB 1.366 20.536 19.000 0.282 0.000 1.294 45 A HN 0.247 nan 8.150 nan 0.000 0.493 46 E N 0.289 120.522 120.200 0.055 0.000 2.287 46 E HA 0.303 4.652 4.350 -0.000 0.000 0.274 46 E C -1.180 175.237 176.600 -0.305 0.000 0.896 46 E CA -0.579 55.773 56.400 -0.079 0.000 0.788 46 E CB 1.378 31.047 29.700 -0.051 0.000 1.244 46 E HN 0.641 nan 8.360 nan 0.000 0.408 47 E N 4.741 124.637 120.200 -0.506 0.000 2.161 47 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 47 E C -0.534 175.826 176.600 -0.400 0.000 1.185 47 E CA -0.212 55.708 56.400 -0.799 0.000 0.938 47 E CB 0.382 29.674 29.700 -0.681 0.000 1.023 47 E HN 0.503 nan 8.360 nan 0.000 0.433 48 I N 5.203 125.574 120.570 -0.332 0.000 2.278 48 I HA 0.030 4.200 4.170 -0.000 0.000 0.296 48 I C 0.130 176.157 176.117 -0.150 0.000 1.121 48 I CA -0.178 61.016 61.300 -0.177 0.000 1.267 48 I CB 0.483 38.417 38.000 -0.109 0.000 1.447 48 I HN 0.485 nan 8.210 nan 0.000 0.509 49 Q N 6.540 126.263 119.800 -0.128 0.000 2.257 49 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 49 Q C 0.221 176.186 176.000 -0.058 0.000 0.920 49 Q CA -0.167 55.581 55.803 -0.091 0.000 0.927 49 Q CB 0.712 29.399 28.738 -0.086 0.000 1.229 49 Q HN 0.539 nan 8.270 nan 0.000 0.433 50 N N 2.954 121.629 118.700 -0.042 0.000 2.741 50 N HA -0.211 4.528 4.740 -0.000 0.000 0.250 50 N C 0.061 175.557 175.510 -0.024 0.000 1.115 50 N CA 0.967 54.001 53.050 -0.027 0.000 0.724 50 N CB -1.849 36.623 38.487 -0.025 0.000 1.090 50 N HN 1.132 nan 8.380 nan 0.000 0.558 51 G N 0.157 108.940 108.800 -0.027 0.000 2.272 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 51 G C -0.363 174.522 174.900 -0.025 0.000 1.067 51 G CA 0.978 46.066 45.100 -0.020 0.000 0.902 51 G HN 0.887 nan 8.290 nan 0.000 0.500 52 E N -0.927 119.251 120.200 -0.038 0.000 2.388 52 E HA 0.376 4.726 4.350 -0.000 0.000 0.289 52 E C -0.069 176.498 176.600 -0.056 0.000 0.944 52 E CA -0.927 55.450 56.400 -0.038 0.000 0.792 52 E CB 1.673 31.354 29.700 -0.031 0.000 1.239 52 E HN 0.295 nan 8.360 nan 0.000 0.412 53 V N 4.760 124.641 119.914 -0.054 0.000 2.493 53 V HA -0.002 4.118 4.120 -0.000 0.000 0.292 53 V C 1.296 177.349 176.094 -0.068 0.000 1.016 53 V CA 0.681 62.939 62.300 -0.071 0.000 1.097 53 V CB 0.598 32.389 31.823 -0.054 0.000 0.947 53 V HN 0.627 nan 8.190 nan 0.000 0.479 54 V N 2.462 122.321 119.914 -0.092 0.000 3.661 54 V HA 0.475 4.595 4.120 -0.000 0.000 0.271 54 V C 0.579 176.630 176.094 -0.071 0.000 1.315 54 V CA 0.290 62.545 62.300 -0.075 0.000 1.072 54 V CB -0.103 31.672 31.823 -0.079 0.000 0.830 54 V HN 0.827 nan 8.190 nan 0.000 0.443 55 R N 0.458 120.903 120.500 -0.091 0.000 2.604 55 R HA 0.498 4.838 4.340 -0.000 0.000 0.261 55 R C -1.683 174.580 176.300 -0.061 0.000 1.080 55 R CA -0.534 55.527 56.100 -0.066 0.000 0.917 55 R CB 1.701 31.965 30.300 -0.060 0.000 1.252 55 R HN 0.269 nan 8.270 nan 0.000 0.456 56 K N 3.096 123.484 120.400 -0.020 0.000 2.323 56 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 56 K C -1.057 175.562 176.600 0.031 0.000 0.947 56 K CA -0.921 55.367 56.287 0.002 0.000 0.819 56 K CB 2.325 34.826 32.500 0.001 0.000 1.109 56 K HN 0.414 nan 8.250 nan 0.000 0.429 57 V N -0.712 119.240 119.914 0.063 0.000 2.638 57 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 57 V C 0.807 176.943 176.094 0.070 0.000 1.052 57 V CA -0.631 61.716 62.300 0.078 0.000 0.885 57 V CB 1.501 33.401 31.823 0.128 0.000 0.999 57 V HN 0.859 nan 8.190 nan 0.000 0.424 58 G N 3.305 112.133 108.800 0.047 0.000 2.470 58 G HA2 0.245 4.205 3.960 -0.000 0.000 0.220 58 G HA3 0.245 4.205 3.960 -0.000 0.000 0.220 58 G C 0.559 175.482 174.900 0.039 0.000 1.121 58 G CA 0.960 46.083 45.100 0.038 0.000 0.766 58 G HN 1.665 nan 8.290 nan 0.000 0.553 59 S N -2.615 113.110 115.700 0.043 0.000 2.565 59 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 59 S C -1.603 173.010 174.600 0.020 0.000 1.144 59 S CA -0.558 57.658 58.200 0.028 0.000 0.849 59 S CB 2.279 65.487 63.200 0.013 0.000 1.103 59 S HN 0.843 nan 8.310 nan 0.000 0.455 60 V N 1.382 121.285 119.914 -0.019 0.000 3.000 60 V HA 0.701 4.821 4.120 -0.000 0.000 0.300 60 V C -1.656 174.366 176.094 -0.121 0.000 1.251 60 V CA -0.467 61.789 62.300 -0.074 0.000 0.972 60 V CB 2.038 33.783 31.823 -0.130 0.000 1.065 60 V HN 1.099 nan 8.190 nan 0.000 0.431 61 V N 7.355 127.202 119.914 -0.111 0.000 2.398 61 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 61 V C -0.117 175.891 176.094 -0.143 0.000 1.026 61 V CA -0.359 61.881 62.300 -0.099 0.000 0.868 61 V CB 1.531 33.321 31.823 -0.055 0.000 0.982 61 V HN 0.689 nan 8.190 nan 0.000 0.443 62 I N 4.894 125.370 120.570 -0.157 0.000 2.433 62 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 62 I C 0.316 176.380 176.117 -0.089 0.000 1.001 62 I CA -0.761 60.433 61.300 -0.175 0.000 1.119 62 I CB 1.595 39.436 38.000 -0.266 0.000 1.289 62 I HN 0.402 nan 8.210 nan 0.000 0.438 63 R N 3.679 124.137 120.500 -0.069 0.000 2.401 63 R HA 0.138 4.478 4.340 -0.000 0.000 0.299 63 R C 1.174 177.459 176.300 -0.025 0.000 1.064 63 R CA 0.085 56.162 56.100 -0.038 0.000 1.000 63 R CB 1.091 31.367 30.300 -0.039 0.000 0.973 63 R HN 0.967 nan 8.270 nan 0.000 0.438 64 G N 2.731 111.535 108.800 0.005 0.000 2.469 64 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 64 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 64 G C 1.097 176.000 174.900 0.006 0.000 1.150 64 G CA 0.742 45.855 45.100 0.021 0.000 0.763 64 G HN 0.716 nan 8.290 nan 0.000 0.561 65 D N 0.063 120.459 120.400 -0.007 0.000 2.203 65 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 65 D C 2.069 178.362 176.300 -0.012 0.000 0.997 65 D CA 1.640 55.632 54.000 -0.013 0.000 0.863 65 D CB -0.106 40.675 40.800 -0.030 0.000 0.928 65 D HN 0.300 nan 8.370 nan 0.000 0.458 66 T N -0.094 114.448 114.554 -0.019 0.000 3.054 66 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 66 T C 0.804 175.487 174.700 -0.028 0.000 1.092 66 T CA -0.161 61.927 62.100 -0.021 0.000 1.121 66 T CB 0.630 69.483 68.868 -0.024 0.000 0.912 66 T HN -0.076 nan 8.240 nan 0.000 0.489 67 V N 2.565 122.460 119.914 -0.031 0.000 2.572 67 V HA 0.084 4.204 4.120 -0.000 0.000 0.291 67 V C 1.397 177.472 176.094 -0.031 0.000 1.039 67 V CA 0.065 62.338 62.300 -0.046 0.000 1.055 67 V CB 1.340 33.141 31.823 -0.037 0.000 0.969 67 V HN 0.122 nan 8.190 nan 0.000 0.482 68 V N 4.673 124.543 119.914 -0.074 0.000 2.492 68 V HA 0.226 4.345 4.120 -0.000 0.000 0.241 68 V C 0.250 176.413 176.094 0.115 0.000 1.041 68 V CA 1.115 63.412 62.300 -0.006 0.000 1.057 68 V CB -0.215 31.582 31.823 -0.043 0.000 0.711 68 V HN 0.867 nan 8.190 nan 0.000 0.468 69 F N -2.277 117.679 119.950 0.010 0.000 2.703 69 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 69 F C -1.583 174.220 175.800 0.005 0.000 1.126 69 F CA -1.616 56.386 58.000 0.003 0.000 0.959 69 F CB 1.072 40.074 39.000 0.003 0.000 1.297 69 F HN -0.296 nan 8.300 nan 0.000 0.441 70 V N 1.992 122.117 119.914 0.352 0.000 2.540 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.302 70 V C -0.738 175.509 176.094 0.257 0.000 1.035 70 V CA -0.466 61.968 62.300 0.224 0.000 0.873 70 V CB 1.397 33.265 31.823 0.076 0.000 0.992 70 V HN 1.036 nan 8.190 nan 0.000 0.428 71 S N 5.286 121.130 115.700 0.240 0.000 2.548 71 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 71 S C -3.047 171.612 174.600 0.098 0.000 1.129 71 S CA -1.329 56.959 58.200 0.146 0.000 0.931 71 S CB 2.555 65.842 63.200 0.146 0.000 1.068 71 S HN 0.478 nan 8.310 nan 0.000 0.480 72 P HA 0.381 nan 4.420 nan 0.000 0.268 72 P C -1.222 176.106 177.300 0.046 0.000 1.205 72 P CA -0.029 63.097 63.100 0.043 0.000 0.771 72 P CB 0.731 32.446 31.700 0.025 0.000 0.858 73 A N 3.921 126.769 122.820 0.046 0.000 2.386 73 A HA 0.786 5.106 4.320 -0.000 0.000 0.308 73 A C -2.139 175.463 177.584 0.031 0.000 1.128 73 A CA -1.294 50.769 52.037 0.043 0.000 0.789 73 A CB -0.825 18.207 19.000 0.054 0.000 1.325 73 A HN 0.402 nan 8.150 nan 0.000 0.437 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.112 63.100 0.020 0.000 0.800 74 P CB 0.000 31.710 31.700 0.017 0.000 0.726