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 1i5l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPPRPLDVLN RSLKSPVIVR LKGGREFRGT LDGYDIHMNL VLLDAEEIQN DATA SEQUENCE GEVVRKVGSV VIRGDTVVFV SPAP 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 0.000 176.298 176.300 -0.004 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 P HA 0.350 nan 4.420 nan 0.000 0.211 2 P C -1.456 175.842 177.300 -0.004 0.000 1.158 2 P CA 0.329 63.427 63.100 -0.004 0.000 0.704 2 P CB -1.046 30.651 31.700 -0.004 0.000 0.618 3 P HA 0.019 nan 4.420 nan 0.000 0.277 3 P C -0.141 177.156 177.300 -0.005 0.000 1.276 3 P CA 0.715 63.811 63.100 -0.006 0.000 0.870 3 P CB 0.246 31.940 31.700 -0.011 0.000 0.921 4 R N -0.006 120.491 120.500 -0.005 0.000 2.673 4 R HA 0.255 4.595 4.340 0.000 0.000 0.281 4 R C -2.031 174.263 176.300 -0.011 0.000 0.991 4 R CA -1.847 54.251 56.100 -0.003 0.000 0.896 4 R CB 0.893 31.195 30.300 0.004 0.000 1.201 4 R HN 0.206 nan 8.270 nan 0.000 0.457 5 P HA -0.102 nan 4.420 nan 0.000 0.214 5 P C 1.329 178.603 177.300 -0.044 0.000 1.163 5 P CA 1.332 64.421 63.100 -0.020 0.000 0.889 5 P CB 0.266 31.962 31.700 -0.006 0.000 0.790 6 L N -1.098 120.112 121.223 -0.021 0.000 2.191 6 L HA -0.181 4.160 4.340 0.000 0.000 0.212 6 L C 1.908 178.740 176.870 -0.063 0.000 1.103 6 L CA 1.332 56.155 54.840 -0.028 0.000 0.769 6 L CB -0.857 41.256 42.059 0.090 0.000 0.908 6 L HN -0.027 nan 8.230 nan 0.000 0.438 7 D N -0.295 120.091 120.400 -0.024 0.000 2.084 7 D HA -0.155 4.485 4.640 0.000 0.000 0.196 7 D C 2.293 178.559 176.300 -0.056 0.000 0.985 7 D CA 1.126 55.117 54.000 -0.016 0.000 0.826 7 D CB -0.356 40.442 40.800 -0.004 0.000 0.978 7 D HN 0.026 nan 8.370 nan 0.000 0.456 8 V N 0.815 120.690 119.914 -0.064 0.000 2.568 8 V HA -0.200 3.920 4.120 0.000 0.000 0.253 8 V C 2.326 178.351 176.094 -0.116 0.000 1.072 8 V CA 0.948 63.206 62.300 -0.070 0.000 1.084 8 V CB -0.384 31.405 31.823 -0.057 0.000 0.676 8 V HN 0.137 nan 8.190 nan 0.000 0.469 9 L N 0.804 121.905 121.223 -0.204 0.000 2.056 9 L HA -0.100 4.240 4.340 0.000 0.000 0.207 9 L C 2.331 178.981 176.870 -0.367 0.000 1.078 9 L CA 1.882 56.511 54.840 -0.352 0.000 0.749 9 L CB -1.010 40.679 42.059 -0.616 0.000 0.901 9 L HN 0.396 nan 8.230 nan 0.000 0.433 10 N N 0.497 119.021 118.700 -0.293 0.000 2.142 10 N HA -0.201 4.539 4.740 0.000 0.000 0.186 10 N C 1.573 177.073 175.510 -0.017 0.000 1.023 10 N CA 1.035 54.054 53.050 -0.051 0.000 0.852 10 N CB -0.040 38.502 38.487 0.091 0.000 0.998 10 N HN 0.304 nan 8.380 nan 0.000 0.424 11 R N -0.069 120.409 120.500 -0.037 0.000 2.389 11 R HA 0.102 4.442 4.340 0.000 0.000 0.210 11 R C 0.490 176.777 176.300 -0.022 0.000 1.157 11 R CA 0.226 56.315 56.100 -0.019 0.000 1.169 11 R CB 0.080 30.367 30.300 -0.022 0.000 1.004 11 R HN 0.128 nan 8.270 nan 0.000 0.482 12 S N -0.616 115.067 115.700 -0.028 0.000 2.820 12 S HA 0.192 4.662 4.470 0.000 0.000 0.265 12 S C 0.100 174.700 174.600 0.000 0.000 1.043 12 S CA -0.527 57.662 58.200 -0.019 0.000 1.245 12 S CB 0.663 63.842 63.200 -0.035 0.000 1.187 12 S HN 0.137 nan 8.310 nan 0.000 0.673 13 L N 2.658 123.892 121.223 0.017 0.000 2.540 13 L HA 0.105 4.445 4.340 0.000 0.000 0.276 13 L C 0.752 177.643 176.870 0.034 0.000 1.212 13 L CA 0.622 55.489 54.840 0.046 0.000 0.893 13 L CB 0.137 42.243 42.059 0.078 0.000 1.138 13 L HN 0.322 nan 8.230 nan 0.000 0.491 14 K N -0.534 119.887 120.400 0.035 0.000 3.553 14 K HA -0.163 4.157 4.320 0.000 0.000 0.303 14 K C 0.059 176.673 176.600 0.023 0.000 1.327 14 K CA 0.929 57.233 56.287 0.028 0.000 0.983 14 K CB -1.372 31.143 32.500 0.025 0.000 1.275 14 K HN 0.765 nan 8.250 nan 0.000 0.453 15 S N 0.602 116.314 115.700 0.021 0.000 2.638 15 S HA 0.645 5.115 4.470 0.000 0.000 0.298 15 S C -2.620 171.994 174.600 0.023 0.000 1.111 15 S CA -1.544 56.667 58.200 0.019 0.000 1.027 15 S CB 2.128 65.335 63.200 0.013 0.000 1.064 15 S HN -0.046 nan 8.310 nan 0.000 0.525 16 P HA 0.319 nan 4.420 nan 0.000 0.271 16 P C -0.461 176.861 177.300 0.036 0.000 1.216 16 P CA -0.266 62.854 63.100 0.033 0.000 0.771 16 P CB 0.918 32.636 31.700 0.030 0.000 0.864 17 V N 0.989 120.932 119.914 0.049 0.000 3.159 17 V HA 0.611 4.731 4.120 0.000 0.000 0.308 17 V C -0.479 175.665 176.094 0.083 0.000 1.190 17 V CA -1.181 61.154 62.300 0.059 0.000 1.037 17 V CB 2.263 34.117 31.823 0.051 0.000 1.060 17 V HN 0.322 nan 8.190 nan 0.000 0.437 18 I N 1.928 122.561 120.570 0.106 0.000 2.362 18 I HA 0.566 4.737 4.170 0.000 0.000 0.289 18 I C -0.889 175.316 176.117 0.147 0.000 0.994 18 I CA -0.903 60.475 61.300 0.130 0.000 1.158 18 I CB 2.000 40.091 38.000 0.151 0.000 1.315 18 I HN 0.460 nan 8.210 nan 0.000 0.451 19 V N 6.091 126.072 119.914 0.111 0.000 2.384 19 V HA 0.394 4.514 4.120 0.000 0.000 0.287 19 V C 0.033 176.092 176.094 -0.058 0.000 1.020 19 V CA -0.782 61.549 62.300 0.052 0.000 0.850 19 V CB 1.505 33.381 31.823 0.088 0.000 0.987 19 V HN 0.641 nan 8.190 nan 0.000 0.436 20 R N 5.450 125.755 120.500 -0.325 0.000 2.204 20 R HA 0.521 4.861 4.340 0.000 0.000 0.341 20 R C -0.735 175.396 176.300 -0.281 0.000 1.035 20 R CA -0.101 55.709 56.100 -0.483 0.000 0.887 20 R CB 0.012 29.537 30.300 -1.291 0.000 1.114 20 R HN 0.729 nan 8.270 nan 0.000 0.473 21 L N 3.309 124.462 121.223 -0.117 0.000 2.456 21 L HA 0.339 4.680 4.340 0.000 0.000 0.257 21 L C 0.616 177.444 176.870 -0.070 0.000 1.162 21 L CA -0.657 54.153 54.840 -0.052 0.000 0.808 21 L CB 0.668 42.749 42.059 0.036 0.000 1.136 21 L HN 0.512 nan 8.230 nan 0.000 0.466 22 K N 0.424 120.799 120.400 -0.041 0.000 2.350 22 K HA 0.334 4.654 4.320 0.000 0.000 0.279 22 K C 0.649 177.236 176.600 -0.021 0.000 1.027 22 K CA 0.777 57.045 56.287 -0.032 0.000 0.969 22 K CB 0.896 33.386 32.500 -0.017 0.000 0.954 22 K HN 0.856 nan 8.250 nan 0.000 0.474 23 G N 1.113 109.901 108.800 -0.021 0.000 3.349 23 G HA2 -0.213 3.748 3.960 0.000 0.000 0.202 23 G HA3 -0.213 3.748 3.960 0.000 0.000 0.202 23 G C 0.645 175.532 174.900 -0.021 0.000 1.588 23 G CA 0.183 45.274 45.100 -0.015 0.000 1.198 23 G HN 0.891 nan 8.290 nan 0.000 0.588 24 G N -0.150 108.631 108.800 -0.031 0.000 3.847 24 G HA2 0.191 4.151 3.960 0.000 0.000 0.189 24 G HA3 0.191 4.151 3.960 0.000 0.000 0.189 24 G C 0.481 175.351 174.900 -0.050 0.000 0.907 24 G CA 0.716 45.794 45.100 -0.036 0.000 0.893 24 G HN 0.697 nan 8.290 nan 0.000 0.379 25 R N 0.816 121.288 120.500 -0.047 0.000 2.971 25 R HA 0.532 4.873 4.340 0.000 0.000 0.278 25 R C -0.129 176.127 176.300 -0.073 0.000 1.022 25 R CA 0.797 56.855 56.100 -0.069 0.000 1.187 25 R CB 0.238 30.499 30.300 -0.065 0.000 1.126 25 R HN 0.372 nan 8.270 nan 0.000 0.510 26 E N -0.653 119.476 120.200 -0.117 0.000 2.433 26 E HA 0.374 4.724 4.350 0.000 0.000 0.278 26 E C -1.576 174.928 176.600 -0.160 0.000 0.976 26 E CA -0.658 55.697 56.400 -0.074 0.000 0.793 26 E CB 1.756 31.417 29.700 -0.066 0.000 1.311 26 E HN 0.199 nan 8.360 nan 0.000 0.460 27 F N 0.574 120.504 119.950 -0.034 0.000 2.551 27 F HA 0.520 5.047 4.527 0.000 0.000 0.316 27 F C -0.367 175.432 175.800 -0.002 0.000 1.089 27 F CA -0.591 57.400 58.000 -0.015 0.000 0.915 27 F CB 1.966 40.958 39.000 -0.014 0.000 1.186 27 F HN 0.092 nan 8.300 nan 0.000 0.456 28 R N 1.956 122.558 120.500 0.170 0.000 2.451 28 R HA 0.740 5.080 4.340 0.000 0.000 0.307 28 R C -0.472 175.907 176.300 0.132 0.000 0.965 28 R CA -0.772 55.397 56.100 0.116 0.000 0.865 28 R CB 1.815 32.146 30.300 0.052 0.000 1.174 28 R HN 0.872 nan 8.270 nan 0.000 0.455 29 G N 0.383 109.252 108.800 0.115 0.000 2.554 29 G HA2 0.220 4.180 3.960 0.000 0.000 0.306 29 G HA3 0.220 4.180 3.960 0.000 0.000 0.306 29 G C -1.249 173.689 174.900 0.064 0.000 1.320 29 G CA -0.527 44.629 45.100 0.093 0.000 0.800 29 G HN 0.264 nan 8.290 nan 0.000 0.481 30 T N 1.385 115.970 114.554 0.051 0.000 2.728 30 T HA 0.348 4.698 4.350 0.000 0.000 0.296 30 T C 0.182 174.904 174.700 0.036 0.000 0.940 30 T CA -0.189 61.935 62.100 0.039 0.000 1.013 30 T CB 1.171 70.059 68.868 0.033 0.000 0.912 30 T HN 0.516 nan 8.240 nan 0.000 0.484 31 L N 3.922 125.167 121.223 0.035 0.000 2.638 31 L HA 0.140 4.480 4.340 0.000 0.000 0.273 31 L C 0.954 177.854 176.870 0.049 0.000 1.147 31 L CA 0.431 55.294 54.840 0.038 0.000 0.941 31 L CB -0.063 42.013 42.059 0.028 0.000 1.251 31 L HN 0.624 nan 8.230 nan 0.000 0.479 32 D N 2.597 123.027 120.400 0.050 0.000 2.216 32 D HA 0.258 4.898 4.640 0.000 0.000 0.208 32 D C 0.625 176.971 176.300 0.077 0.000 0.960 32 D CA 1.089 55.119 54.000 0.050 0.000 0.861 32 D CB 0.473 41.291 40.800 0.030 0.000 0.985 32 D HN 0.664 nan 8.370 nan 0.000 0.493 33 G N -2.098 106.768 108.800 0.110 0.000 2.495 33 G HA2 0.473 4.434 3.960 0.000 0.000 0.294 33 G HA3 0.473 4.434 3.960 0.000 0.000 0.294 33 G C -1.672 173.385 174.900 0.261 0.000 1.397 33 G CA -0.365 44.831 45.100 0.160 0.000 0.790 33 G HN 0.222 nan 8.290 nan 0.000 0.486 34 Y N -1.511 118.788 120.300 -0.002 0.000 2.982 34 Y HA 0.818 5.368 4.550 0.000 0.000 0.312 34 Y C -1.097 174.804 175.900 0.002 0.000 1.601 34 Y CA -0.324 57.776 58.100 0.001 0.000 1.092 34 Y CB 1.026 39.487 38.460 0.002 0.000 1.918 34 Y HN 0.979 nan 8.280 nan 0.000 0.425 35 D N -1.292 119.080 120.400 -0.048 0.000 2.879 35 D HA 0.220 4.860 4.640 0.000 0.000 0.346 35 D C -0.246 176.047 176.300 -0.012 0.000 1.390 35 D CA -0.537 53.357 54.000 -0.176 0.000 0.838 35 D CB 0.488 41.225 40.800 -0.104 0.000 1.416 35 D HN 0.386 nan 8.370 nan 0.000 0.493 36 I N 0.157 120.632 120.570 -0.158 0.000 2.118 36 I HA -0.243 3.927 4.170 0.000 0.000 0.241 36 I C 2.188 178.228 176.117 -0.129 0.000 1.070 36 I CA 1.581 62.774 61.300 -0.179 0.000 1.327 36 I CB -1.027 36.773 38.000 -0.333 0.000 1.034 36 I HN 0.457 nan 8.210 nan 0.000 0.405 37 H N -0.216 118.873 119.070 0.032 0.000 2.422 37 H HA -0.129 4.427 4.556 0.000 0.000 0.298 37 H C 1.732 177.088 175.328 0.046 0.000 1.098 37 H CA 1.499 57.565 56.048 0.030 0.000 1.315 37 H CB -0.296 29.474 29.762 0.015 0.000 1.382 37 H HN 0.376 nan 8.280 nan 0.000 0.523 38 M N -0.097 119.607 119.600 0.173 0.000 3.098 38 M HA -0.171 4.310 4.480 0.000 0.000 0.239 38 M C -1.125 175.259 176.300 0.139 0.000 0.500 38 M CA -0.046 55.348 55.300 0.158 0.000 0.905 38 M CB -0.806 31.858 32.600 0.106 0.000 3.219 38 M HN 0.088 nan 8.290 nan 0.000 0.366 39 N N 1.627 120.418 118.700 0.150 0.000 2.453 39 N HA 0.562 5.302 4.740 0.000 0.000 0.253 39 N C -0.505 175.061 175.510 0.094 0.000 1.252 39 N CA 0.437 53.542 53.050 0.092 0.000 0.917 39 N CB 0.620 39.157 38.487 0.084 0.000 1.117 39 N HN 0.455 nan 8.380 nan 0.000 0.442 40 L N 0.390 121.635 121.223 0.038 0.000 2.354 40 L HA 0.615 4.956 4.340 0.000 0.000 0.264 40 L C -0.567 176.297 176.870 -0.010 0.000 1.008 40 L CA -1.102 53.761 54.840 0.038 0.000 0.819 40 L CB 2.049 44.111 42.059 0.006 0.000 1.339 40 L HN 0.054 nan 8.230 nan 0.000 0.420 41 V N 2.669 122.588 119.914 0.008 0.000 2.604 41 V HA 0.579 4.699 4.120 0.000 0.000 0.305 41 V C -0.353 175.732 176.094 -0.016 0.000 1.043 41 V CA -0.466 61.824 62.300 -0.018 0.000 0.888 41 V CB 2.166 33.991 31.823 0.003 0.000 0.995 41 V HN 0.488 nan 8.190 nan 0.000 0.429 42 L N 4.770 125.968 121.223 -0.042 0.000 2.388 42 L HA 0.666 5.006 4.340 0.000 0.000 0.264 42 L C -0.994 175.878 176.870 0.003 0.000 0.998 42 L CA -0.567 54.263 54.840 -0.016 0.000 0.817 42 L CB 2.449 44.487 42.059 -0.034 0.000 1.338 42 L HN 0.406 nan 8.230 nan 0.000 0.414 43 L N 0.603 121.841 121.223 0.025 0.000 2.333 43 L HA 0.422 4.763 4.340 0.000 0.000 0.269 43 L C -0.619 176.279 176.870 0.046 0.000 1.010 43 L CA -0.707 54.151 54.840 0.030 0.000 0.818 43 L CB 1.756 43.830 42.059 0.025 0.000 1.306 43 L HN 0.611 nan 8.230 nan 0.000 0.430 44 D N 1.429 121.856 120.400 0.045 0.000 2.894 44 D HA -0.104 4.536 4.640 0.000 0.000 0.216 44 D C -0.412 175.929 176.300 0.069 0.000 1.245 44 D CA 1.009 55.039 54.000 0.050 0.000 0.728 44 D CB -0.443 40.380 40.800 0.037 0.000 0.924 44 D HN 0.623 nan 8.370 nan 0.000 0.395 45 A N 1.214 124.097 122.820 0.104 0.000 2.386 45 A HA 0.775 5.095 4.320 0.000 0.000 0.308 45 A C -0.140 177.531 177.584 0.144 0.000 1.128 45 A CA -0.798 51.332 52.037 0.156 0.000 0.789 45 A CB 1.597 20.755 19.000 0.263 0.000 1.325 45 A HN 0.180 nan 8.150 nan 0.000 0.437 46 E N 0.206 120.457 120.200 0.085 0.000 2.288 46 E HA 0.424 4.774 4.350 0.000 0.000 0.268 46 E C -1.146 175.247 176.600 -0.344 0.000 0.885 46 E CA -0.643 55.721 56.400 -0.061 0.000 0.767 46 E CB 2.415 32.081 29.700 -0.057 0.000 1.220 46 E HN 0.678 nan 8.360 nan 0.000 0.427 47 E N 2.545 122.457 120.200 -0.481 0.000 2.266 47 E HA 0.405 4.755 4.350 0.000 0.000 0.277 47 E C -1.048 175.320 176.600 -0.388 0.000 1.018 47 E CA -0.410 55.519 56.400 -0.787 0.000 0.840 47 E CB 0.805 30.136 29.700 -0.615 0.000 1.082 47 E HN 0.380 nan 8.360 nan 0.000 0.395 48 I N 3.654 124.021 120.570 -0.339 0.000 2.512 48 I HA 0.187 4.358 4.170 0.000 0.000 0.287 48 I C -0.721 175.314 176.117 -0.137 0.000 1.069 48 I CA -0.636 60.556 61.300 -0.182 0.000 1.056 48 I CB 1.988 39.910 38.000 -0.131 0.000 1.229 48 I HN 0.458 nan 8.210 nan 0.000 0.429 49 Q N 5.616 125.357 119.800 -0.099 0.000 2.357 49 Q HA 0.257 4.597 4.340 0.000 0.000 0.266 49 Q C 0.060 176.032 176.000 -0.048 0.000 1.021 49 Q CA -0.448 55.313 55.803 -0.070 0.000 0.784 49 Q CB 0.961 29.662 28.738 -0.062 0.000 1.243 49 Q HN 0.649 nan 8.270 nan 0.000 0.465 50 N N 3.348 122.026 118.700 -0.037 0.000 2.716 50 N HA -0.291 4.450 4.740 0.000 0.000 0.250 50 N C 0.383 175.880 175.510 -0.023 0.000 1.033 50 N CA 2.037 55.073 53.050 -0.024 0.000 0.727 50 N CB -1.097 37.379 38.487 -0.019 0.000 0.950 50 N HN 1.057 nan 8.380 nan 0.000 0.541 51 G N -1.536 107.248 108.800 -0.027 0.000 2.308 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.221 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.221 51 G C -0.078 174.804 174.900 -0.030 0.000 1.032 51 G CA 0.264 45.349 45.100 -0.024 0.000 0.623 51 G HN 0.670 nan 8.290 nan 0.000 0.506 52 E N 0.408 120.586 120.200 -0.036 0.000 2.277 52 E HA 0.533 4.883 4.350 0.000 0.000 0.274 52 E C 0.069 176.636 176.600 -0.056 0.000 1.022 52 E CA -0.623 55.754 56.400 -0.039 0.000 0.853 52 E CB 1.599 31.279 29.700 -0.033 0.000 1.086 52 E HN 0.088 nan 8.360 nan 0.000 0.397 53 V N 5.226 125.109 119.914 -0.052 0.000 2.415 53 V HA -0.028 4.092 4.120 0.000 0.000 0.267 53 V C 0.952 177.006 176.094 -0.067 0.000 1.042 53 V CA 0.118 62.378 62.300 -0.067 0.000 1.000 53 V CB 1.098 32.892 31.823 -0.049 0.000 1.015 53 V HN 0.657 nan 8.190 nan 0.000 0.478 54 V N 5.472 125.330 119.914 -0.093 0.000 3.052 54 V HA 0.209 4.329 4.120 0.000 0.000 0.254 54 V C 0.790 176.846 176.094 -0.064 0.000 1.100 54 V CA 0.883 63.136 62.300 -0.077 0.000 1.112 54 V CB -0.390 31.377 31.823 -0.092 0.000 0.738 54 V HN 0.915 nan 8.190 nan 0.000 0.469 55 R N -0.051 120.404 120.500 -0.075 0.000 3.197 55 R HA 0.273 4.613 4.340 0.000 0.000 0.261 55 R C -1.754 174.529 176.300 -0.029 0.000 1.015 55 R CA -0.588 55.488 56.100 -0.039 0.000 0.949 55 R CB 1.080 31.369 30.300 -0.019 0.000 1.256 55 R HN 0.084 nan 8.270 nan 0.000 0.514 56 K N 2.461 122.862 120.400 0.002 0.000 2.207 56 K HA 0.586 4.906 4.320 0.000 0.000 0.255 56 K C -0.845 175.785 176.600 0.050 0.000 0.941 56 K CA -0.876 55.426 56.287 0.025 0.000 0.825 56 K CB 2.270 34.780 32.500 0.017 0.000 1.119 56 K HN 0.400 nan 8.250 nan 0.000 0.430 57 V N -1.323 118.639 119.914 0.079 0.000 2.925 57 V HA 0.477 4.597 4.120 0.000 0.000 0.311 57 V C 0.938 177.070 176.094 0.064 0.000 1.104 57 V CA -0.800 61.547 62.300 0.079 0.000 0.954 57 V CB 1.419 33.311 31.823 0.115 0.000 1.022 57 V HN 0.870 nan 8.190 nan 0.000 0.427 58 G N 2.309 111.135 108.800 0.044 0.000 2.514 58 G HA2 0.141 4.101 3.960 0.000 0.000 0.217 58 G HA3 0.141 4.101 3.960 0.000 0.000 0.217 58 G C 0.568 175.489 174.900 0.035 0.000 1.198 58 G CA 1.362 46.482 45.100 0.033 0.000 0.780 58 G HN 1.623 nan 8.290 nan 0.000 0.565 59 S N -2.189 113.528 115.700 0.030 0.000 2.615 59 S HA 0.648 5.118 4.470 0.000 0.000 0.269 59 S C -1.101 173.495 174.600 -0.006 0.000 1.161 59 S CA -0.257 57.952 58.200 0.014 0.000 0.817 59 S CB 2.105 65.307 63.200 0.004 0.000 1.131 59 S HN 1.156 nan 8.310 nan 0.000 0.467 60 V N -1.881 118.000 119.914 -0.055 0.000 3.087 60 V HA 0.910 5.031 4.120 0.000 0.000 0.306 60 V C -1.194 174.815 176.094 -0.141 0.000 1.187 60 V CA -0.886 61.340 62.300 -0.123 0.000 0.999 60 V CB 1.423 33.074 31.823 -0.287 0.000 1.049 60 V HN 0.932 nan 8.190 nan 0.000 0.431 61 V N 4.022 123.858 119.914 -0.130 0.000 2.378 61 V HA 0.534 4.654 4.120 0.000 0.000 0.288 61 V C -0.242 175.772 176.094 -0.133 0.000 1.016 61 V CA -0.267 61.970 62.300 -0.104 0.000 0.840 61 V CB 1.328 33.115 31.823 -0.060 0.000 0.994 61 V HN 0.780 nan 8.190 nan 0.000 0.431 62 I N 5.125 125.608 120.570 -0.145 0.000 2.321 62 I HA 0.438 4.608 4.170 0.000 0.000 0.291 62 I C 0.626 176.702 176.117 -0.068 0.000 0.998 62 I CA -0.629 60.586 61.300 -0.142 0.000 1.227 62 I CB 1.034 38.916 38.000 -0.197 0.000 1.368 62 I HN 0.433 nan 8.210 nan 0.000 0.466 63 R N 4.087 124.554 120.500 -0.055 0.000 2.522 63 R HA 0.027 4.367 4.340 0.000 0.000 0.284 63 R C 1.281 177.573 176.300 -0.014 0.000 1.032 63 R CA 0.334 56.413 56.100 -0.035 0.000 1.049 63 R CB 0.759 31.036 30.300 -0.039 0.000 0.956 63 R HN 0.935 nan 8.270 nan 0.000 0.422 64 G N 3.493 112.301 108.800 0.013 0.000 2.529 64 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 64 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 64 G C 0.942 175.854 174.900 0.021 0.000 1.177 64 G CA 0.791 45.915 45.100 0.039 0.000 0.773 64 G HN 0.597 nan 8.290 nan 0.000 0.573 65 D N -0.066 120.341 120.400 0.011 0.000 2.200 65 D HA -0.141 4.499 4.640 0.000 0.000 0.192 65 D C 2.563 178.863 176.300 0.001 0.000 1.008 65 D CA 1.771 55.774 54.000 0.005 0.000 0.872 65 D CB -0.569 40.227 40.800 -0.006 0.000 0.923 65 D HN 0.300 nan 8.370 nan 0.000 0.447 66 T N 0.497 115.047 114.554 -0.006 0.000 2.915 66 T HA -0.023 4.327 4.350 0.000 0.000 0.269 66 T C 1.014 175.705 174.700 -0.015 0.000 1.071 66 T CA 0.083 62.178 62.100 -0.008 0.000 1.132 66 T CB 0.188 69.051 68.868 -0.009 0.000 0.878 66 T HN -0.062 nan 8.240 nan 0.000 0.479 67 V N 2.090 121.996 119.914 -0.013 0.000 2.655 67 V HA 0.082 4.202 4.120 0.000 0.000 0.300 67 V C 1.297 177.376 176.094 -0.024 0.000 1.044 67 V CA 0.074 62.360 62.300 -0.024 0.000 1.095 67 V CB 1.416 33.236 31.823 -0.005 0.000 0.952 67 V HN 0.100 nan 8.190 nan 0.000 0.485 68 V N 3.806 123.675 119.914 -0.075 0.000 2.743 68 V HA 0.317 4.437 4.120 0.000 0.000 0.237 68 V C 0.120 176.252 176.094 0.063 0.000 1.113 68 V CA 0.827 63.099 62.300 -0.048 0.000 1.141 68 V CB 0.236 31.971 31.823 -0.147 0.000 0.873 68 V HN 0.842 nan 8.190 nan 0.000 0.486 69 F N -1.692 118.268 119.950 0.018 0.000 2.693 69 F HA 0.841 5.368 4.527 0.000 0.000 0.309 69 F C -1.526 174.281 175.800 0.011 0.000 1.129 69 F CA -1.759 56.247 58.000 0.010 0.000 0.948 69 F CB 1.174 40.178 39.000 0.007 0.000 1.315 69 F HN -0.263 nan 8.300 nan 0.000 0.447 70 V N 2.309 122.469 119.914 0.410 0.000 2.588 70 V HA 0.814 4.934 4.120 0.000 0.000 0.304 70 V C -0.777 175.448 176.094 0.219 0.000 1.042 70 V CA -0.144 62.313 62.300 0.261 0.000 0.877 70 V CB 1.658 33.541 31.823 0.100 0.000 0.996 70 V HN 1.168 nan 8.190 nan 0.000 0.425 71 S N 5.305 121.120 115.700 0.192 0.000 2.540 71 S HA 0.710 5.180 4.470 0.000 0.000 0.275 71 S C -3.234 171.401 174.600 0.059 0.000 1.123 71 S CA -1.491 56.754 58.200 0.076 0.000 0.907 71 S CB 2.785 65.992 63.200 0.012 0.000 1.081 71 S HN 0.516 nan 8.310 nan 0.000 0.476 72 P HA 0.319 nan 4.420 nan 0.000 0.271 72 P C -0.733 176.580 177.300 0.022 0.000 1.226 72 P CA -0.107 63.004 63.100 0.019 0.000 0.765 72 P CB 0.778 32.479 31.700 0.002 0.000 0.835 73 A N 6.270 129.108 122.820 0.031 0.000 2.366 73 A HA 0.517 4.838 4.320 0.000 0.000 0.322 73 A C -1.359 176.237 177.584 0.020 0.000 1.397 73 A CA -1.219 50.836 52.037 0.030 0.000 0.984 73 A CB -0.538 18.487 19.000 0.042 0.000 1.149 73 A HN 0.452 nan 8.150 nan 0.000 0.540 74 P HA 0.000 nan 4.420 nan 0.000 0.000 74 P CA 0.000 63.105 63.100 0.008 0.000 0.000 74 P CB 0.000 31.702 31.700 0.003 0.000 0.000