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_M DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.298 177.300 -0.003 0.000 0.000 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.000 3 P HA 0.094 nan 4.420 nan 0.000 0.257 3 P C -0.027 177.268 177.300 -0.008 0.000 1.162 3 P CA 0.319 63.416 63.100 -0.005 0.000 0.762 3 P CB 0.308 32.003 31.700 -0.008 0.000 0.753 4 R N 4.262 124.758 120.500 -0.006 0.000 2.539 4 R HA 0.205 4.545 4.340 0.000 0.000 0.275 4 R C -1.995 174.295 176.300 -0.018 0.000 1.077 4 R CA -1.451 54.645 56.100 -0.007 0.000 1.097 4 R CB -0.134 30.166 30.300 -0.001 0.000 1.018 4 R HN 0.184 nan 8.270 nan 0.000 0.483 5 P HA -0.227 nan 4.420 nan 0.000 0.217 5 P C 1.206 178.461 177.300 -0.075 0.000 1.158 5 P CA 1.170 64.247 63.100 -0.039 0.000 0.887 5 P CB 0.069 31.752 31.700 -0.028 0.000 0.792 6 L N -0.609 120.575 121.223 -0.065 0.000 2.131 6 L HA -0.160 4.180 4.340 0.000 0.000 0.210 6 L C 1.802 178.614 176.870 -0.098 0.000 1.092 6 L CA 1.920 56.695 54.840 -0.109 0.000 0.759 6 L CB -1.759 40.308 42.059 0.012 0.000 0.903 6 L HN 0.076 nan 8.230 nan 0.000 0.435 7 D N -0.113 120.268 120.400 -0.032 0.000 2.097 7 D HA -0.123 4.518 4.640 0.000 0.000 0.195 7 D C 2.333 178.613 176.300 -0.034 0.000 0.989 7 D CA 0.983 54.980 54.000 -0.005 0.000 0.827 7 D CB 0.019 40.821 40.800 0.003 0.000 0.966 7 D HN 0.148 nan 8.370 nan 0.000 0.456 8 V N 1.302 121.184 119.914 -0.055 0.000 2.594 8 V HA -0.183 3.937 4.120 0.000 0.000 0.253 8 V C 2.585 178.622 176.094 -0.094 0.000 1.069 8 V CA 0.893 63.159 62.300 -0.056 0.000 1.082 8 V CB -0.338 31.455 31.823 -0.049 0.000 0.680 8 V HN 0.215 nan 8.190 nan 0.000 0.469 9 L N 0.250 121.358 121.223 -0.193 0.000 2.007 9 L HA -0.149 4.191 4.340 0.000 0.000 0.205 9 L C 2.682 179.420 176.870 -0.219 0.000 1.073 9 L CA 1.996 56.635 54.840 -0.335 0.000 0.744 9 L CB -0.772 40.823 42.059 -0.774 0.000 0.898 9 L HN 0.459 nan 8.230 nan 0.000 0.435 10 N N 1.387 120.011 118.700 -0.127 0.000 2.037 10 N HA -0.267 4.473 4.740 0.000 0.000 0.196 10 N C 1.649 177.215 175.510 0.093 0.000 1.034 10 N CA 1.713 54.873 53.050 0.183 0.000 0.861 10 N CB -0.141 38.479 38.487 0.221 0.000 1.039 10 N HN 0.194 nan 8.380 nan 0.000 0.427 11 R N -0.205 120.317 120.500 0.037 0.000 2.425 11 R HA 0.065 4.405 4.340 0.000 0.000 0.206 11 R C 0.707 177.020 176.300 0.021 0.000 1.117 11 R CA 0.368 56.484 56.100 0.026 0.000 1.098 11 R CB 0.007 30.314 30.300 0.011 0.000 0.843 11 R HN 0.121 nan 8.270 nan 0.000 0.480 12 S N -0.463 115.253 115.700 0.027 0.000 2.900 12 S HA 0.227 4.697 4.470 0.000 0.000 0.253 12 S C -0.178 174.452 174.600 0.049 0.000 1.029 12 S CA -0.517 57.699 58.200 0.027 0.000 1.096 12 S CB 0.557 63.761 63.200 0.008 0.000 1.067 12 S HN 0.085 nan 8.310 nan 0.000 0.610 13 L N 2.375 123.642 121.223 0.073 0.000 2.453 13 L HA 0.263 4.603 4.340 0.000 0.000 0.272 13 L C 0.724 177.627 176.870 0.056 0.000 1.182 13 L CA 0.318 55.209 54.840 0.085 0.000 0.858 13 L CB 0.074 42.195 42.059 0.103 0.000 1.120 13 L HN 0.212 nan 8.230 nan 0.000 0.474 14 K N 0.517 120.948 120.400 0.051 0.000 3.192 14 K HA -0.149 4.171 4.320 0.000 0.000 0.278 14 K C -0.483 176.138 176.600 0.035 0.000 1.164 14 K CA 0.381 56.691 56.287 0.039 0.000 0.816 14 K CB -1.284 31.235 32.500 0.032 0.000 1.256 14 K HN 0.677 nan 8.250 nan 0.000 0.497 15 S N 0.096 115.819 115.700 0.038 0.000 2.632 15 S HA 0.565 5.035 4.470 0.000 0.000 0.289 15 S C -2.671 171.953 174.600 0.039 0.000 1.115 15 S CA -1.212 57.008 58.200 0.034 0.000 0.889 15 S CB 2.367 65.585 63.200 0.031 0.000 1.116 15 S HN -0.003 nan 8.310 nan 0.000 0.486 16 P HA 0.385 nan 4.420 nan 0.000 0.281 16 P C -0.882 176.447 177.300 0.048 0.000 1.252 16 P CA -0.289 62.837 63.100 0.042 0.000 0.778 16 P CB 0.874 32.595 31.700 0.035 0.000 0.895 17 V N 1.549 121.499 119.914 0.061 0.000 3.160 17 V HA 0.638 4.758 4.120 0.000 0.000 0.310 17 V C -0.597 175.553 176.094 0.094 0.000 1.181 17 V CA -1.275 61.068 62.300 0.072 0.000 1.047 17 V CB 2.138 34.002 31.823 0.068 0.000 1.068 17 V HN 0.294 nan 8.190 nan 0.000 0.441 18 I N 1.576 122.219 120.570 0.122 0.000 2.378 18 I HA 0.597 4.767 4.170 0.000 0.000 0.291 18 I C -0.855 175.354 176.117 0.152 0.000 0.992 18 I CA -0.925 60.465 61.300 0.150 0.000 1.154 18 I CB 1.937 40.058 38.000 0.202 0.000 1.315 18 I HN 0.406 nan 8.210 nan 0.000 0.448 19 V N 6.753 126.719 119.914 0.086 0.000 2.305 19 V HA 0.333 4.453 4.120 0.000 0.000 0.275 19 V C 0.234 176.244 176.094 -0.139 0.000 1.020 19 V CA -0.614 61.677 62.300 -0.014 0.000 0.811 19 V CB 1.226 33.061 31.823 0.020 0.000 1.031 19 V HN 0.670 nan 8.190 nan 0.000 0.439 20 R N 4.621 124.811 120.500 -0.517 0.000 2.298 20 R HA 0.571 4.911 4.340 0.000 0.000 0.310 20 R C -0.864 175.224 176.300 -0.354 0.000 1.068 20 R CA -0.267 55.499 56.100 -0.557 0.000 0.957 20 R CB 0.621 30.234 30.300 -1.146 0.000 1.003 20 R HN 0.614 nan 8.270 nan 0.000 0.454 21 L N 3.427 124.555 121.223 -0.159 0.000 2.358 21 L HA 0.451 4.791 4.340 0.000 0.000 0.268 21 L C 0.339 177.164 176.870 -0.074 0.000 1.032 21 L CA -1.079 53.706 54.840 -0.091 0.000 0.805 21 L CB 1.290 43.346 42.059 -0.005 0.000 1.253 21 L HN 0.482 nan 8.230 nan 0.000 0.452 22 K N 0.475 120.844 120.400 -0.051 0.000 2.414 22 K HA 0.229 4.549 4.320 0.000 0.000 0.272 22 K C 0.878 177.468 176.600 -0.017 0.000 0.993 22 K CA 0.837 57.105 56.287 -0.031 0.000 0.964 22 K CB 0.335 32.822 32.500 -0.021 0.000 0.925 22 K HN 0.900 nan 8.250 nan 0.000 0.487 23 G N 0.638 109.431 108.800 -0.011 0.000 2.317 23 G HA2 -0.286 3.675 3.960 0.000 0.000 0.227 23 G HA3 -0.286 3.675 3.960 0.000 0.000 0.227 23 G C 0.787 175.684 174.900 -0.005 0.000 1.042 23 G CA 0.345 45.443 45.100 -0.004 0.000 0.623 23 G HN 1.159 nan 8.290 nan 0.000 0.509 24 G N -0.704 108.089 108.800 -0.013 0.000 2.480 24 G HA2 -0.110 3.850 3.960 0.000 0.000 0.193 24 G HA3 -0.110 3.850 3.960 0.000 0.000 0.193 24 G C 0.379 175.269 174.900 -0.017 0.000 1.004 24 G CA 0.651 45.743 45.100 -0.014 0.000 0.696 24 G HN 0.846 nan 8.290 nan 0.000 0.478 25 R N 1.346 121.844 120.500 -0.004 0.000 2.698 25 R HA 0.427 4.767 4.340 0.000 0.000 0.266 25 R C -0.141 176.171 176.300 0.020 0.000 1.026 25 R CA 0.655 56.758 56.100 0.006 0.000 1.102 25 R CB 0.340 30.663 30.300 0.038 0.000 0.978 25 R HN 0.504 nan 8.270 nan 0.000 0.436 26 E N 1.318 121.520 120.200 0.002 0.000 2.336 26 E HA 0.391 4.741 4.350 0.000 0.000 0.267 26 E C -1.247 175.377 176.600 0.040 0.000 0.906 26 E CA -0.717 55.705 56.400 0.037 0.000 0.781 26 E CB 1.751 31.450 29.700 -0.001 0.000 1.261 26 E HN 0.244 nan 8.360 nan 0.000 0.436 27 F N 1.430 121.355 119.950 -0.041 0.000 2.518 27 F HA 0.351 4.878 4.527 0.000 0.000 0.323 27 F C -0.319 175.479 175.800 -0.004 0.000 1.129 27 F CA -0.796 57.191 58.000 -0.020 0.000 0.920 27 F CB 1.602 40.590 39.000 -0.022 0.000 1.160 27 F HN 0.292 nan 8.300 nan 0.000 0.440 28 R N 2.623 123.187 120.500 0.106 0.000 2.409 28 R HA 0.926 5.266 4.340 0.000 0.000 0.313 28 R C -0.564 175.793 176.300 0.094 0.000 0.953 28 R CA -0.766 55.386 56.100 0.086 0.000 0.849 28 R CB 1.601 31.922 30.300 0.035 0.000 1.171 28 R HN 0.765 nan 8.270 nan 0.000 0.458 29 G N 0.732 109.596 108.800 0.106 0.000 2.554 29 G HA2 0.306 4.266 3.960 0.000 0.000 0.306 29 G HA3 0.306 4.266 3.960 0.000 0.000 0.306 29 G C -1.403 173.543 174.900 0.076 0.000 1.320 29 G CA -0.725 44.431 45.100 0.094 0.000 0.800 29 G HN 0.333 nan 8.290 nan 0.000 0.481 30 T N 1.066 115.660 114.554 0.066 0.000 2.743 30 T HA 0.383 4.733 4.350 0.000 0.000 0.293 30 T C -0.008 174.726 174.700 0.057 0.000 0.945 30 T CA -0.131 62.001 62.100 0.054 0.000 1.030 30 T CB 1.218 70.112 68.868 0.044 0.000 0.912 30 T HN 0.449 nan 8.240 nan 0.000 0.483 31 L N 4.458 125.715 121.223 0.058 0.000 2.515 31 L HA 0.147 4.487 4.340 0.000 0.000 0.281 31 L C 1.366 178.279 176.870 0.071 0.000 1.131 31 L CA 0.385 55.264 54.840 0.065 0.000 0.905 31 L CB 0.015 42.114 42.059 0.067 0.000 1.246 31 L HN 0.653 nan 8.230 nan 0.000 0.463 32 D N 2.680 123.117 120.400 0.062 0.000 2.249 32 D HA 0.111 4.751 4.640 0.000 0.000 0.205 32 D C 0.518 176.851 176.300 0.054 0.000 0.962 32 D CA 1.039 55.069 54.000 0.049 0.000 0.860 32 D CB 0.719 41.539 40.800 0.032 0.000 0.955 32 D HN 0.613 nan 8.370 nan 0.000 0.505 33 G N -0.992 107.860 108.800 0.086 0.000 2.430 33 G HA2 0.440 4.400 3.960 0.000 0.000 0.300 33 G HA3 0.440 4.400 3.960 0.000 0.000 0.300 33 G C -1.914 173.094 174.900 0.181 0.000 1.330 33 G CA -0.297 44.848 45.100 0.076 0.000 0.813 33 G HN 0.206 nan 8.290 nan 0.000 0.487 34 Y N -1.353 118.942 120.300 -0.007 0.000 2.810 34 Y HA 0.671 5.221 4.550 0.000 0.000 0.355 34 Y C -1.500 174.394 175.900 -0.011 0.000 1.211 34 Y CA -0.824 57.272 58.100 -0.008 0.000 1.112 34 Y CB 0.674 39.130 38.460 -0.006 0.000 1.383 34 Y HN 0.947 nan 8.280 nan 0.000 0.458 35 D N 0.781 121.256 120.400 0.124 0.000 2.714 35 D HA 0.394 5.034 4.640 0.000 0.000 0.278 35 D C 1.130 177.502 176.300 0.120 0.000 1.102 35 D CA -0.444 53.565 54.000 0.015 0.000 1.108 35 D CB 0.909 41.696 40.800 -0.022 0.000 1.444 35 D HN 0.847 nan 8.370 nan 0.000 0.568 36 I N -2.147 118.397 120.570 -0.043 0.000 2.248 36 I HA -0.272 3.898 4.170 0.000 0.000 0.248 36 I C 1.313 177.396 176.117 -0.057 0.000 1.107 36 I CA 1.250 62.502 61.300 -0.081 0.000 1.373 36 I CB -0.793 37.074 38.000 -0.221 0.000 1.055 36 I HN 0.296 nan 8.210 nan 0.000 0.418 37 H N 1.338 120.439 119.070 0.052 0.000 2.545 37 H HA 0.103 4.659 4.556 0.000 0.000 0.282 37 H C 1.350 176.699 175.328 0.035 0.000 1.020 37 H CA 0.855 56.923 56.048 0.033 0.000 1.243 37 H CB -0.074 29.698 29.762 0.018 0.000 1.377 37 H HN 0.497 nan 8.280 nan 0.000 0.581 38 M N -0.000 119.694 119.600 0.158 0.000 2.936 38 M HA -0.196 4.285 4.480 0.000 0.000 0.216 38 M C -0.616 175.739 176.300 0.092 0.000 0.544 38 M CA 0.090 55.454 55.300 0.107 0.000 0.774 38 M CB -1.091 31.540 32.600 0.052 0.000 2.799 38 M HN 0.177 nan 8.290 nan 0.000 0.474 39 N N 1.356 120.128 118.700 0.120 0.000 2.508 39 N HA 0.606 5.346 4.740 0.000 0.000 0.264 39 N C -0.342 175.211 175.510 0.072 0.000 1.216 39 N CA 0.338 53.428 53.050 0.068 0.000 0.943 39 N CB 0.804 39.336 38.487 0.075 0.000 1.113 39 N HN 0.383 nan 8.380 nan 0.000 0.447 40 L N 0.470 121.703 121.223 0.016 0.000 2.333 40 L HA 0.615 4.955 4.340 0.000 0.000 0.263 40 L C -0.547 176.316 176.870 -0.012 0.000 1.014 40 L CA -1.097 53.757 54.840 0.023 0.000 0.820 40 L CB 2.084 44.132 42.059 -0.019 0.000 1.352 40 L HN 0.043 nan 8.230 nan 0.000 0.421 41 V N 2.901 122.824 119.914 0.015 0.000 2.483 41 V HA 0.456 4.576 4.120 0.000 0.000 0.297 41 V C -0.432 175.670 176.094 0.013 0.000 1.027 41 V CA -0.337 61.963 62.300 -0.000 0.000 0.855 41 V CB 2.008 33.837 31.823 0.011 0.000 0.995 41 V HN 0.459 nan 8.190 nan 0.000 0.424 42 L N 5.506 126.731 121.223 0.003 0.000 2.333 42 L HA 0.561 4.901 4.340 0.000 0.000 0.280 42 L C -0.715 176.192 176.870 0.062 0.000 1.004 42 L CA -0.545 54.321 54.840 0.043 0.000 0.820 42 L CB 1.788 43.888 42.059 0.068 0.000 1.247 42 L HN 0.335 nan 8.230 nan 0.000 0.416 43 L N 1.964 123.223 121.223 0.060 0.000 2.352 43 L HA 0.303 4.643 4.340 0.000 0.000 0.269 43 L C -0.106 176.800 176.870 0.060 0.000 1.034 43 L CA -0.096 54.776 54.840 0.054 0.000 0.806 43 L CB 1.353 43.436 42.059 0.040 0.000 1.244 43 L HN 0.644 nan 8.230 nan 0.000 0.447 44 D N 1.191 121.623 120.400 0.052 0.000 2.755 44 D HA -0.145 4.495 4.640 0.000 0.000 0.227 44 D C -0.202 176.131 176.300 0.056 0.000 1.211 44 D CA 1.011 55.038 54.000 0.045 0.000 0.663 44 D CB -0.568 40.253 40.800 0.034 0.000 0.983 44 D HN 0.628 nan 8.370 nan 0.000 0.407 45 A N 1.433 124.301 122.820 0.080 0.000 2.342 45 A HA 0.626 4.946 4.320 0.000 0.000 0.323 45 A C 0.118 177.726 177.584 0.041 0.000 1.125 45 A CA -0.878 51.219 52.037 0.099 0.000 0.785 45 A CB 1.240 20.370 19.000 0.217 0.000 1.221 45 A HN 0.245 nan 8.150 nan 0.000 0.463 46 E N 1.805 121.985 120.200 -0.035 0.000 2.183 46 E HA 0.450 4.800 4.350 0.000 0.000 0.271 46 E C -0.656 175.759 176.600 -0.307 0.000 0.919 46 E CA -0.692 55.631 56.400 -0.128 0.000 0.781 46 E CB 1.838 31.489 29.700 -0.081 0.000 1.140 46 E HN 0.629 nan 8.360 nan 0.000 0.402 47 E N 3.562 123.478 120.200 -0.473 0.000 2.152 47 E HA 0.180 4.530 4.350 0.000 0.000 0.285 47 E C -0.954 175.430 176.600 -0.360 0.000 1.043 47 E CA -0.726 55.239 56.400 -0.725 0.000 0.839 47 E CB 0.540 29.753 29.700 -0.812 0.000 1.069 47 E HN 0.445 nan 8.360 nan 0.000 0.399 48 I N 4.728 125.129 120.570 -0.282 0.000 2.291 48 I HA 0.060 4.230 4.170 0.000 0.000 0.290 48 I C 0.204 176.253 176.117 -0.112 0.000 1.050 48 I CA -0.231 60.981 61.300 -0.146 0.000 1.245 48 I CB 1.308 39.256 38.000 -0.086 0.000 1.405 48 I HN 0.380 nan 8.210 nan 0.000 0.478 49 Q N 8.161 127.907 119.800 -0.090 0.000 2.571 49 Q HA 0.115 4.455 4.340 0.000 0.000 0.222 49 Q C -0.109 175.869 176.000 -0.037 0.000 1.167 49 Q CA -0.117 55.652 55.803 -0.058 0.000 0.966 49 Q CB 0.150 28.857 28.738 -0.052 0.000 1.274 49 Q HN 0.821 nan 8.270 nan 0.000 0.552 50 N N 1.925 120.608 118.700 -0.027 0.000 2.642 50 N HA -0.306 4.434 4.740 0.000 0.000 0.269 50 N C 0.528 176.029 175.510 -0.015 0.000 1.073 50 N CA 1.250 54.291 53.050 -0.013 0.000 0.748 50 N CB -1.610 36.873 38.487 -0.007 0.000 0.894 50 N HN 0.811 nan 8.380 nan 0.000 0.548 51 G N 0.299 109.088 108.800 -0.018 0.000 2.729 51 G HA2 -0.364 3.596 3.960 0.000 0.000 0.216 51 G HA3 -0.364 3.596 3.960 0.000 0.000 0.216 51 G C -0.167 174.717 174.900 -0.026 0.000 1.252 51 G CA 0.595 45.685 45.100 -0.017 0.000 0.751 51 G HN 1.128 nan 8.290 nan 0.000 0.527 52 E N 1.092 121.274 120.200 -0.031 0.000 2.313 52 E HA 0.595 4.945 4.350 0.000 0.000 0.272 52 E C -0.250 176.318 176.600 -0.054 0.000 1.038 52 E CA -0.783 55.595 56.400 -0.036 0.000 0.863 52 E CB 2.193 31.875 29.700 -0.030 0.000 1.060 52 E HN 0.275 nan 8.360 nan 0.000 0.402 53 V N 3.248 123.129 119.914 -0.056 0.000 2.465 53 V HA 0.070 4.190 4.120 0.000 0.000 0.279 53 V C 0.854 176.904 176.094 -0.072 0.000 1.045 53 V CA -0.275 61.979 62.300 -0.077 0.000 0.938 53 V CB 1.277 33.060 31.823 -0.067 0.000 0.986 53 V HN 0.757 nan 8.190 nan 0.000 0.467 54 V N 2.080 121.937 119.914 -0.096 0.000 3.477 54 V HA 0.576 4.696 4.120 0.000 0.000 0.297 54 V C 0.450 176.500 176.094 -0.073 0.000 1.433 54 V CA 0.097 62.352 62.300 -0.074 0.000 1.052 54 V CB -0.349 31.431 31.823 -0.072 0.000 0.895 54 V HN 0.842 nan 8.190 nan 0.000 0.438 55 R N -0.192 120.253 120.500 -0.092 0.000 2.828 55 R HA 0.461 4.801 4.340 0.000 0.000 0.280 55 R C -1.643 174.611 176.300 -0.077 0.000 1.020 55 R CA -0.611 55.447 56.100 -0.070 0.000 0.855 55 R CB 1.570 31.835 30.300 -0.059 0.000 1.278 55 R HN 0.160 nan 8.270 nan 0.000 0.495 56 K N 1.990 122.368 120.400 -0.037 0.000 3.088 56 K HA 0.174 4.494 4.320 0.000 0.000 0.193 56 K C -0.655 175.950 176.600 0.008 0.000 1.176 56 K CA -0.333 55.940 56.287 -0.023 0.000 0.907 56 K CB 1.165 33.653 32.500 -0.020 0.000 1.139 56 K HN 0.415 nan 8.250 nan 0.000 0.597 57 V N -0.990 118.944 119.914 0.033 0.000 2.953 57 V HA 0.493 4.613 4.120 0.000 0.000 0.304 57 V C 1.185 177.312 176.094 0.056 0.000 1.073 57 V CA 0.320 62.654 62.300 0.056 0.000 1.064 57 V CB 1.470 33.352 31.823 0.099 0.000 1.047 57 V HN 0.509 nan 8.190 nan 0.000 0.478 58 G N 2.009 110.836 108.800 0.046 0.000 2.430 58 G HA2 0.273 4.233 3.960 0.000 0.000 0.216 58 G HA3 0.273 4.233 3.960 0.000 0.000 0.216 58 G C 0.585 175.514 174.900 0.047 0.000 1.146 58 G CA 0.761 45.885 45.100 0.039 0.000 0.793 58 G HN 1.502 nan 8.290 nan 0.000 0.537 59 S N -1.420 114.313 115.700 0.054 0.000 2.550 59 S HA 0.636 5.106 4.470 0.000 0.000 0.270 59 S C -1.291 173.345 174.600 0.059 0.000 1.145 59 S CA -0.352 57.879 58.200 0.051 0.000 0.852 59 S CB 2.121 65.339 63.200 0.030 0.000 1.119 59 S HN 0.968 nan 8.310 nan 0.000 0.465 60 V N -0.930 119.006 119.914 0.036 0.000 2.752 60 V HA 0.746 4.866 4.120 0.000 0.000 0.302 60 V C -0.920 175.127 176.094 -0.079 0.000 1.133 60 V CA -0.795 61.500 62.300 -0.009 0.000 0.919 60 V CB 1.045 32.862 31.823 -0.010 0.000 1.026 60 V HN 0.859 nan 8.190 nan 0.000 0.429 61 V N 5.776 125.644 119.914 -0.076 0.000 2.370 61 V HA 0.536 4.656 4.120 0.000 0.000 0.279 61 V C -0.009 176.007 176.094 -0.130 0.000 1.029 61 V CA -0.232 62.021 62.300 -0.079 0.000 0.870 61 V CB 1.354 33.153 31.823 -0.040 0.000 0.984 61 V HN 0.788 nan 8.190 nan 0.000 0.451 62 I N 5.332 125.806 120.570 -0.160 0.000 2.378 62 I HA 0.473 4.643 4.170 0.000 0.000 0.291 62 I C 0.479 176.533 176.117 -0.106 0.000 0.992 62 I CA -0.752 60.431 61.300 -0.195 0.000 1.154 62 I CB 1.296 39.106 38.000 -0.316 0.000 1.315 62 I HN 0.422 nan 8.210 nan 0.000 0.448 63 R N 3.695 124.144 120.500 -0.086 0.000 2.522 63 R HA 0.056 4.396 4.340 0.000 0.000 0.284 63 R C 1.280 177.553 176.300 -0.044 0.000 1.032 63 R CA 0.232 56.300 56.100 -0.054 0.000 1.049 63 R CB 0.843 31.110 30.300 -0.054 0.000 0.956 63 R HN 0.953 nan 8.270 nan 0.000 0.422 64 G N 2.514 111.307 108.800 -0.012 0.000 2.450 64 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 64 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 64 G C 1.127 176.019 174.900 -0.012 0.000 1.130 64 G CA 0.762 45.864 45.100 0.004 0.000 0.760 64 G HN 0.748 nan 8.290 nan 0.000 0.557 65 D N 1.184 121.571 120.400 -0.023 0.000 2.133 65 D HA -0.202 4.438 4.640 0.000 0.000 0.192 65 D C 2.434 178.717 176.300 -0.028 0.000 1.001 65 D CA 2.192 56.177 54.000 -0.025 0.000 0.844 65 D CB -0.453 40.325 40.800 -0.036 0.000 0.944 65 D HN 0.410 nan 8.370 nan 0.000 0.447 66 T N -1.533 112.998 114.554 -0.039 0.000 3.118 66 T HA 0.112 4.462 4.350 0.000 0.000 0.260 66 T C 1.047 175.714 174.700 -0.056 0.000 1.139 66 T CA -0.219 61.855 62.100 -0.043 0.000 1.085 66 T CB -0.075 68.765 68.868 -0.047 0.000 0.934 66 T HN -0.104 nan 8.240 nan 0.000 0.518 67 V N 1.894 121.774 119.914 -0.057 0.000 2.583 67 V HA 0.211 4.331 4.120 0.000 0.000 0.287 67 V C 1.367 177.423 176.094 -0.063 0.000 1.051 67 V CA -0.377 61.878 62.300 -0.074 0.000 1.010 67 V CB 1.458 33.245 31.823 -0.059 0.000 0.988 67 V HN 0.188 nan 8.190 nan 0.000 0.478 68 V N 4.106 123.949 119.914 -0.118 0.000 2.490 68 V HA 0.276 4.396 4.120 0.000 0.000 0.238 68 V C 0.172 176.288 176.094 0.037 0.000 1.056 68 V CA 1.044 63.303 62.300 -0.069 0.000 1.075 68 V CB 0.221 31.956 31.823 -0.147 0.000 0.746 68 V HN 0.850 nan 8.190 nan 0.000 0.479 69 F N -1.908 118.043 119.950 0.002 0.000 2.668 69 F HA 0.830 5.357 4.527 -0.000 0.000 0.309 69 F C -1.408 174.390 175.800 -0.003 0.000 1.117 69 F CA -1.679 56.318 58.000 -0.004 0.000 0.951 69 F CB 1.132 40.131 39.000 -0.002 0.000 1.323 69 F HN -0.265 nan 8.300 nan 0.000 0.451 70 V N 1.809 121.942 119.914 0.364 0.000 2.604 70 V HA 0.778 4.898 4.120 0.000 0.000 0.305 70 V C -0.835 175.408 176.094 0.248 0.000 1.043 70 V CA -0.519 61.928 62.300 0.245 0.000 0.888 70 V CB 1.603 33.473 31.823 0.078 0.000 0.995 70 V HN 1.013 nan 8.190 nan 0.000 0.429 71 S N 5.835 121.670 115.700 0.225 0.000 2.619 71 S HA 0.618 5.088 4.470 0.000 0.000 0.280 71 S C -2.992 171.655 174.600 0.079 0.000 1.150 71 S CA -1.275 56.990 58.200 0.108 0.000 0.978 71 S CB 2.384 65.621 63.200 0.061 0.000 1.041 71 S HN 0.559 nan 8.310 nan 0.000 0.485 72 P HA 0.260 nan 4.420 nan 0.000 0.271 72 P C -0.068 177.253 177.300 0.034 0.000 1.216 72 P CA -0.127 62.993 63.100 0.035 0.000 0.771 72 P CB 0.617 32.328 31.700 0.018 0.000 0.864 73 A N 0.000 122.844 122.820 0.040 0.000 2.254 73 A HA 0.000 4.320 4.320 0.000 0.000 0.244 73 A CA 0.000 52.058 52.037 0.036 0.000 0.836 73 A CB 0.000 19.023 19.000 0.039 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486