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 2ein_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N -1.390 114.302 115.700 -0.012 0.000 2.733 2 S HA 0.532 5.002 4.470 0.000 0.000 0.247 2 S C 0.945 175.543 174.600 -0.003 0.000 1.043 2 S CA 1.660 59.848 58.200 -0.019 0.000 1.066 2 S CB -0.406 62.772 63.200 -0.037 0.000 1.045 2 S HN 2.664 nan 8.310 nan 0.000 0.586 3 A N 1.178 123.995 122.820 -0.004 0.000 4.513 3 A HA 0.107 4.427 4.320 0.000 0.000 0.285 3 A C 0.942 178.517 177.584 -0.015 0.000 2.175 3 A CA 0.690 52.722 52.037 -0.009 0.000 0.750 3 A CB -1.877 17.117 19.000 -0.010 0.000 1.185 3 A HN 1.883 nan 8.150 nan 0.000 0.384 4 A N -1.962 120.847 122.820 -0.019 0.000 2.378 4 A HA 0.442 4.762 4.320 0.000 0.000 0.220 4 A C 0.418 177.989 177.584 -0.022 0.000 2.858 4 A CA 1.070 53.095 52.037 -0.019 0.000 1.613 4 A CB -0.511 18.477 19.000 -0.021 0.000 0.255 4 A HN 0.805 nan 8.150 nan 0.000 0.587 5 K N -1.544 118.842 120.400 -0.023 0.000 4.055 5 K HA 0.750 5.070 4.320 0.000 0.000 0.274 5 K C 1.258 177.858 176.600 -0.001 0.000 0.996 5 K CA -0.007 56.265 56.287 -0.024 0.000 1.764 5 K CB 0.434 32.897 32.500 -0.061 0.000 3.206 5 K HN 0.496 nan 8.250 nan 0.000 0.889 6 G N -0.210 108.597 108.800 0.012 0.000 4.286 6 G HA2 -0.109 3.851 3.960 0.000 0.000 0.204 6 G HA3 -0.109 3.851 3.960 0.000 0.000 0.204 6 G C 0.340 175.288 174.900 0.079 0.000 1.218 6 G CA 0.698 45.822 45.100 0.041 0.000 1.010 6 G HN 0.546 nan 8.290 nan 0.000 0.384 7 D N 0.375 120.801 120.400 0.043 0.000 2.052 7 D HA -0.405 4.235 4.640 0.000 0.000 0.623 7 D C 1.426 177.774 176.300 0.080 0.000 0.591 7 D CA 3.299 57.314 54.000 0.024 0.000 1.639 7 D CB -0.675 40.091 40.800 -0.057 0.000 0.220 7 D HN 0.656 nan 8.370 nan 0.000 0.184 8 H N -2.812 116.232 119.070 -0.043 0.000 4.559 8 H HA -0.254 4.302 4.556 0.000 0.000 0.171 8 H C 1.505 176.832 175.328 -0.002 0.000 0.822 8 H CA 1.740 57.776 56.048 -0.020 0.000 1.213 8 H CB -1.451 28.303 29.762 -0.014 0.000 1.016 8 H HN 0.354 nan 8.280 nan 0.000 0.378 9 G N -0.450 108.405 108.800 0.091 0.000 2.475 9 G HA2 0.170 4.130 3.960 0.000 0.000 0.220 9 G HA3 0.170 4.130 3.960 0.000 0.000 0.220 9 G C 0.857 175.785 174.900 0.047 0.000 1.125 9 G CA 1.164 46.299 45.100 0.060 0.000 0.755 9 G HN 0.811 nan 8.290 nan 0.000 0.565 13 A N -0.197 122.732 122.820 0.181 0.000 1.927 13 A HA -0.119 4.201 4.320 0.000 0.000 0.220 13 A C 2.267 179.944 177.584 0.156 0.000 1.185 13 A CA 2.468 54.612 52.037 0.178 0.000 0.639 13 A CB -0.536 18.525 19.000 0.101 0.000 0.820 13 A HN 0.686 nan 8.150 nan 0.000 0.451 14 R N -1.109 119.449 120.500 0.096 0.000 2.091 14 R HA -0.130 4.210 4.340 0.000 0.000 0.238 14 R C 2.274 178.623 176.300 0.081 0.000 1.136 14 R CA 2.038 58.178 56.100 0.066 0.000 0.959 14 R CB -0.610 29.697 30.300 0.012 0.000 0.856 14 R HN 0.551 nan 8.270 nan 0.000 0.437 15 T N -0.315 114.261 114.554 0.038 0.000 2.652 15 T HA -0.199 4.151 4.350 0.000 0.000 0.267 15 T C 1.229 175.868 174.700 -0.101 0.000 1.039 15 T CA 1.844 63.914 62.100 -0.049 0.000 1.153 15 T CB -0.398 68.318 68.868 -0.253 0.000 0.863 15 T HN 0.483 nan 8.240 nan 0.000 0.428 16 W N 1.543 122.859 121.300 0.027 0.000 2.421 16 W HA 0.051 4.711 4.660 0.000 0.000 0.270 16 W C 2.671 179.167 176.519 -0.039 0.000 1.233 16 W CA 0.209 57.542 57.345 -0.019 0.000 1.226 16 W CB -0.141 29.294 29.460 -0.042 0.000 1.121 16 W HN 0.111 nan 8.180 nan 0.000 0.579 17 R N 0.181 120.784 120.500 0.171 0.000 2.075 17 R HA -0.116 4.224 4.340 0.000 0.000 0.226 17 R C 2.100 178.475 176.300 0.125 0.000 1.114 17 R CA 1.120 57.255 56.100 0.058 0.000 0.972 17 R CB -1.006 29.373 30.300 0.131 0.000 0.869 17 R HN 0.273 nan 8.270 nan 0.000 0.437 18 F N 1.441 121.397 119.950 0.010 0.000 2.095 18 F HA -0.256 4.271 4.527 0.000 0.000 0.298 18 F C 1.997 177.789 175.800 -0.012 0.000 1.104 18 F CA 1.080 59.095 58.000 0.025 0.000 1.232 18 F CB 0.012 38.994 39.000 -0.031 0.000 0.987 18 F HN 0.027 nan 8.300 nan 0.000 0.475 19 L N -0.441 120.732 121.223 -0.084 0.000 2.083 19 L HA -0.230 4.110 4.340 0.000 0.000 0.209 19 L C 2.339 179.150 176.870 -0.098 0.000 1.083 19 L CA 1.616 56.344 54.840 -0.188 0.000 0.752 19 L CB -1.109 40.840 42.059 -0.184 0.000 0.899 19 L HN 0.151 nan 8.230 nan 0.000 0.433 20 T N -0.274 114.220 114.554 -0.101 0.000 2.684 20 T HA -0.175 4.175 4.350 0.000 0.000 0.267 20 T C 1.546 176.136 174.700 -0.184 0.000 1.036 20 T CA 1.653 63.620 62.100 -0.222 0.000 1.148 20 T CB -0.297 68.283 68.868 -0.480 0.000 0.863 20 T HN 0.219 nan 8.240 nan 0.000 0.436 21 F N 0.193 120.179 119.950 0.060 0.000 2.664 21 F HA 0.283 4.810 4.527 0.000 0.000 0.296 21 F C 2.350 178.165 175.800 0.026 0.000 1.125 21 F CA -0.082 57.951 58.000 0.055 0.000 1.444 21 F CB 0.288 39.343 39.000 0.092 0.000 1.114 21 F HN 0.214 nan 8.300 nan 0.000 0.576 22 G N -0.938 107.938 108.800 0.126 0.000 3.324 22 G HA2 0.285 4.245 3.960 0.000 0.000 0.251 22 G HA3 0.285 4.245 3.960 0.000 0.000 0.251 22 G C 0.486 175.330 174.900 -0.093 0.000 1.072 22 G CA 0.244 45.339 45.100 -0.008 0.000 0.787 22 G HN 0.252 nan 8.290 nan 0.000 0.537 23 L N -1.203 119.980 121.223 -0.067 0.000 2.376 23 L HA 0.595 4.935 4.340 0.000 0.000 0.153 23 L C 2.506 179.357 176.870 -0.032 0.000 1.272 23 L CA 1.298 56.094 54.840 -0.072 0.000 1.005 23 L CB -0.681 41.307 42.059 -0.118 0.000 2.027 23 L HN -0.028 nan 8.230 nan 0.000 0.495 24 A N 0.853 123.655 122.820 -0.029 0.000 1.859 24 A HA -0.204 4.116 4.320 0.000 0.000 0.218 24 A C 2.120 179.708 177.584 0.006 0.000 1.209 24 A CA 2.684 54.714 52.037 -0.012 0.000 0.639 24 A CB -1.318 17.672 19.000 -0.017 0.000 0.835 24 A HN 0.495 nan 8.150 nan 0.000 0.450 25 L N -0.695 120.547 121.223 0.032 0.000 2.046 25 L HA -0.128 4.212 4.340 0.000 0.000 0.208 25 L C -0.417 176.486 176.870 0.055 0.000 1.077 25 L CA 1.521 56.402 54.840 0.068 0.000 0.747 25 L CB -1.501 40.651 42.059 0.155 0.000 0.896 25 L HN 0.273 nan 8.230 nan 0.000 0.432 26 P HA -0.102 nan 4.420 nan 0.000 0.217 26 P C 1.876 179.180 177.300 0.006 0.000 1.150 26 P CA 1.176 64.293 63.100 0.029 0.000 0.832 26 P CB 0.139 31.851 31.700 0.020 0.000 0.787 27 S N -0.686 115.011 115.700 -0.004 0.000 2.365 27 S HA -0.135 4.335 4.470 0.000 0.000 0.225 27 S C 1.886 176.472 174.600 -0.022 0.000 1.039 27 S CA 1.398 59.587 58.200 -0.018 0.000 1.033 27 S CB -1.177 62.011 63.200 -0.021 0.000 0.887 27 S HN -0.058 nan 8.310 nan 0.000 0.447 28 V N 1.541 121.448 119.914 -0.011 0.000 2.759 28 V HA -0.122 3.998 4.120 0.000 0.000 0.256 28 V C 2.355 178.444 176.094 -0.009 0.000 1.080 28 V CA 1.387 63.678 62.300 -0.014 0.000 1.101 28 V CB -1.094 30.731 31.823 0.003 0.000 0.698 28 V HN 0.521 nan 8.190 nan 0.000 0.477 29 A N -0.006 122.817 122.820 0.004 0.000 1.872 29 A HA -0.058 4.262 4.320 0.000 0.000 0.214 29 A C 2.183 179.760 177.584 -0.011 0.000 1.187 29 A CA 1.339 53.383 52.037 0.012 0.000 0.614 29 A CB -0.407 18.607 19.000 0.023 0.000 0.826 29 A HN 0.453 nan 8.150 nan 0.000 0.442 30 L N -0.613 120.596 121.223 -0.024 0.000 1.989 30 L HA -0.270 4.070 4.340 0.000 0.000 0.211 30 L C 2.714 179.535 176.870 -0.081 0.000 1.071 30 L CA 1.508 56.322 54.840 -0.043 0.000 0.749 30 L CB -0.802 41.233 42.059 -0.041 0.000 0.890 30 L HN 0.467 nan 8.230 nan 0.000 0.431 31 C N -0.740 118.505 119.300 -0.092 0.000 2.410 31 C HA -0.147 4.313 4.460 0.000 0.000 0.281 31 C C 2.881 177.746 174.990 -0.210 0.000 1.318 31 C CA 1.308 60.240 59.018 -0.144 0.000 1.776 31 C CB -0.972 26.693 27.740 -0.124 0.000 1.942 31 C HN 0.545 nan 8.230 nan 0.000 0.508 32 T N 0.770 115.231 114.554 -0.155 0.000 2.896 32 T HA -0.057 4.293 4.350 0.000 0.000 0.263 32 T C 1.840 176.455 174.700 -0.142 0.000 1.050 32 T CA 0.671 62.658 62.100 -0.189 0.000 1.140 32 T CB -0.226 68.644 68.868 0.004 0.000 0.877 32 T HN 0.428 nan 8.240 nan 0.000 0.457 33 L N 2.322 123.509 121.223 -0.060 0.000 1.976 33 L HA -0.134 4.206 4.340 0.000 0.000 0.209 33 L C 2.232 179.049 176.870 -0.089 0.000 1.071 33 L CA 1.970 56.800 54.840 -0.017 0.000 0.746 33 L CB -1.176 40.873 42.059 -0.015 0.000 0.890 33 L HN 0.294 nan 8.230 nan 0.000 0.432 34 N N -0.428 118.165 118.700 -0.178 0.000 2.036 34 N HA -0.232 4.508 4.740 0.000 0.000 0.195 34 N C 1.864 177.128 175.510 -0.411 0.000 1.037 34 N CA 2.113 54.968 53.050 -0.326 0.000 0.855 34 N CB -0.001 38.289 38.487 -0.328 0.000 1.033 34 N HN 0.375 nan 8.380 nan 0.000 0.423 35 S N -0.261 115.187 115.700 -0.419 0.000 2.359 35 S HA -0.110 4.360 4.470 0.000 0.000 0.224 35 S C 0.488 174.845 174.600 -0.404 0.000 1.035 35 S CA 1.048 58.911 58.200 -0.561 0.000 1.018 35 S CB -0.345 62.289 63.200 -0.944 0.000 0.876 35 S HN 0.499 nan 8.310 nan 0.000 0.448 36 W N 1.106 122.374 121.300 -0.054 0.000 2.136 36 W HA 0.441 5.101 4.660 0.000 0.000 0.436 36 W C 0.555 177.063 176.519 -0.019 0.000 0.624 36 W CA -0.656 56.671 57.345 -0.030 0.000 2.276 36 W CB 0.146 29.591 29.460 -0.025 0.000 1.277 36 W HN 0.244 nan 8.180 nan 0.000 0.595 37 L N -1.397 119.935 121.223 0.181 0.000 2.230 37 L HA 0.102 4.442 4.340 0.000 0.000 0.164 37 L C 1.632 178.663 176.870 0.267 0.000 1.237 37 L CA 0.696 55.638 54.840 0.170 0.000 1.030 37 L CB -0.343 41.771 42.059 0.091 0.000 2.103 37 L HN -0.062 nan 8.230 nan 0.000 0.490 38 H N 0.218 119.305 119.070 0.028 0.000 2.563 38 H HA 0.222 4.778 4.556 0.000 0.000 0.272 38 H C 1.682 177.032 175.328 0.036 0.000 1.005 38 H CA 0.412 56.469 56.048 0.016 0.000 1.171 38 H CB -0.707 29.046 29.762 -0.015 0.000 1.351 38 H HN 0.407 nan 8.280 nan 0.000 0.602 39 S N -0.233 115.589 115.700 0.203 0.000 2.118 39 S HA 0.146 4.616 4.470 0.000 0.000 0.160 39 S C 1.081 175.749 174.600 0.113 0.000 1.407 39 S CA -0.011 58.305 58.200 0.193 0.000 2.425 39 S CB -0.822 62.578 63.200 0.333 0.000 0.270 39 S HN 0.628 nan 8.310 nan 0.000 0.349 40 G N 0.865 109.689 108.800 0.040 0.000 3.138 40 G HA2 -0.127 3.833 3.960 0.000 0.000 0.685 40 G HA3 -0.127 3.833 3.960 0.000 0.000 0.685 40 G C -0.611 174.300 174.900 0.018 0.000 0.995 40 G CA -0.183 44.897 45.100 -0.034 0.000 0.849 40 G HN 0.875 nan 8.290 nan 0.000 0.537 41 H N 2.647 121.747 119.070 0.051 0.000 3.253 41 H HA 0.101 4.657 4.556 0.000 0.000 0.250 41 H C 1.643 176.989 175.328 0.030 0.000 1.051 41 H CA 0.420 56.492 56.048 0.039 0.000 1.458 41 H CB 0.190 29.967 29.762 0.026 0.000 1.549 41 H HN 0.432 nan 8.280 nan 0.000 0.506 42 R N 2.522 123.115 120.500 0.156 0.000 2.449 42 R HA -0.014 4.326 4.340 0.000 0.000 0.296 42 R C 0.552 176.893 176.300 0.068 0.000 1.047 42 R CA -0.374 55.781 56.100 0.090 0.000 1.018 42 R CB 0.724 31.068 30.300 0.074 0.000 0.962 42 R HN 0.530 nan 8.270 nan 0.000 0.428 43 E N 4.542 124.770 120.200 0.047 0.000 2.905 43 E HA -0.139 4.211 4.350 0.000 0.000 0.240 43 E C -0.031 176.581 176.600 0.020 0.000 0.990 43 E CA 0.557 56.970 56.400 0.023 0.000 0.954 43 E CB 0.150 29.860 29.700 0.016 0.000 0.908 43 E HN 0.403 nan 8.360 nan 0.000 0.532 44 R N 4.696 125.192 120.500 -0.007 0.000 2.480 44 R HA 0.128 4.468 4.340 0.000 0.000 0.303 44 R C -1.887 174.430 176.300 0.029 0.000 0.985 44 R CA -1.031 55.072 56.100 0.005 0.000 1.051 44 R CB -0.408 29.836 30.300 -0.093 0.000 0.935 44 R HN 0.103 nan 8.270 nan 0.000 0.410 45 P HA 0.016 nan 4.420 nan 0.000 0.271 45 P C -0.502 176.920 177.300 0.202 0.000 1.233 45 P CA -0.375 62.800 63.100 0.126 0.000 0.789 45 P CB 0.507 32.280 31.700 0.121 0.000 0.951 46 A N 1.806 124.728 122.820 0.169 0.000 2.520 46 A HA 0.152 4.472 4.320 0.000 0.000 0.245 46 A C -0.003 177.758 177.584 0.296 0.000 1.072 46 A CA -0.273 51.894 52.037 0.216 0.000 0.761 46 A CB -0.819 18.261 19.000 0.132 0.000 1.004 46 A HN 0.528 nan 8.150 nan 0.000 0.499 47 F N 2.886 123.005 119.950 0.282 0.000 2.484 47 F HA 0.536 5.062 4.527 0.000 0.000 0.360 47 F C -0.074 175.751 175.800 0.042 0.000 1.101 47 F CA -0.016 58.071 58.000 0.145 0.000 1.251 47 F CB 0.333 39.376 39.000 0.071 0.000 1.132 47 F HN 0.425 nan 8.300 nan 0.000 0.570 48 I N 7.374 127.406 120.570 -0.896 0.000 2.534 48 I HA 0.223 4.393 4.170 0.000 0.000 0.286 48 I C -2.297 173.164 176.117 -1.093 0.000 1.094 48 I CA -1.946 58.924 61.300 -0.716 0.000 1.055 48 I CB 2.009 39.688 38.000 -0.535 0.000 1.225 48 I HN 0.419 nan 8.210 nan 0.000 0.435 49 P HA -0.035 nan 4.420 nan 0.000 0.248 49 P C -0.770 176.257 177.300 -0.454 0.000 1.553 49 P CA 0.237 63.092 63.100 -0.408 0.000 0.901 49 P CB -0.699 30.948 31.700 -0.087 0.000 1.816 50 Y N 0.356 120.412 120.300 -0.407 0.000 2.610 50 Y HA -0.071 4.479 4.550 0.000 0.000 0.332 50 Y C 2.128 177.858 175.900 -0.282 0.000 1.201 50 Y CA 0.681 58.623 58.100 -0.265 0.000 1.465 50 Y CB 0.202 38.465 38.460 -0.327 0.000 1.283 50 Y HN 0.326 nan 8.280 nan 0.000 0.563 51 H N 2.160 121.336 119.070 0.176 0.000 2.547 51 H HA -0.077 4.479 4.556 0.000 0.000 0.272 51 H C 1.572 176.989 175.328 0.148 0.000 0.989 51 H CA 1.364 57.487 56.048 0.126 0.000 1.214 51 H CB 0.256 30.085 29.762 0.112 0.000 1.389 51 H HN 0.780 nan 8.280 nan 0.000 0.577 52 H N -1.246 117.912 119.070 0.146 0.000 2.551 52 H HA 0.219 4.775 4.556 0.000 0.000 0.271 52 H C 0.541 175.891 175.328 0.037 0.000 0.984 52 H CA -0.055 56.037 56.048 0.074 0.000 1.164 52 H CB 0.182 29.967 29.762 0.039 0.000 1.437 52 H HN 0.135 nan 8.280 nan 0.000 0.550 53 L N -0.184 120.913 121.223 -0.208 0.000 2.211 53 L HA 0.415 4.755 4.340 0.000 0.000 0.259 53 L C 0.628 177.468 176.870 -0.050 0.000 1.031 53 L CA -1.661 53.081 54.840 -0.164 0.000 0.877 53 L CB 0.735 42.630 42.059 -0.273 0.000 1.457 53 L HN -0.122 nan 8.230 nan 0.000 0.466 54 R N 0.595 121.094 120.500 -0.003 0.000 3.460 54 R HA -0.159 4.181 4.340 0.000 0.000 0.254 54 R C -0.304 176.016 176.300 0.033 0.000 1.028 54 R CA 0.331 56.458 56.100 0.046 0.000 0.688 54 R CB -1.983 28.349 30.300 0.052 0.000 1.062 54 R HN 0.290 nan 8.270 nan 0.000 0.463 55 I N 0.761 121.354 120.570 0.037 0.000 2.872 55 I HA -0.089 4.081 4.170 0.000 0.000 0.291 55 I C 0.928 177.016 176.117 -0.048 0.000 1.216 55 I CA 0.894 62.203 61.300 0.014 0.000 1.424 55 I CB 0.334 38.355 38.000 0.035 0.000 1.351 55 I HN 0.194 nan 8.210 nan 0.000 0.592 56 R N 3.877 124.323 120.500 -0.090 0.000 2.984 56 R HA 0.145 4.485 4.340 0.000 0.000 0.252 56 R C 0.527 176.734 176.300 -0.154 0.000 1.842 56 R CA -0.159 55.825 56.100 -0.194 0.000 1.389 56 R CB 0.829 31.014 30.300 -0.192 0.000 1.454 56 R HN 0.757 nan 8.270 nan 0.000 0.578 57 T N -2.284 112.183 114.554 -0.145 0.000 3.081 57 T HA 0.131 4.481 4.350 0.000 0.000 0.255 57 T C 0.663 175.290 174.700 -0.122 0.000 1.113 57 T CA 0.400 62.441 62.100 -0.099 0.000 1.082 57 T CB 0.831 69.665 68.868 -0.057 0.000 0.939 57 T HN 0.307 nan 8.240 nan 0.000 0.506 58 K N 1.474 121.757 120.400 -0.194 0.000 2.572 58 K HA 0.391 4.711 4.320 0.000 0.000 0.263 58 K C -3.183 173.227 176.600 -0.317 0.000 0.932 58 K CA -1.633 54.540 56.287 -0.190 0.000 0.838 58 K CB 1.778 34.200 32.500 -0.130 0.000 1.366 58 K HN -0.138 nan 8.250 nan 0.000 0.425 59 P HA 0.061 nan 4.420 nan 0.000 0.268 59 P C -0.590 176.490 177.300 -0.367 0.000 1.204 59 P CA 0.083 62.983 63.100 -0.332 0.000 0.768 59 P CB 0.217 31.803 31.700 -0.190 0.000 0.842 60 F N 0.692 120.397 119.950 -0.409 0.000 2.563 60 F HA -0.047 4.480 4.527 0.000 0.000 0.363 60 F C 1.925 177.356 175.800 -0.614 0.000 1.123 60 F CA 0.134 57.672 58.000 -0.770 0.000 1.307 60 F CB 0.138 38.236 39.000 -1.504 0.000 1.115 60 F HN 0.282 nan 8.300 nan 0.000 0.592 61 S N 2.047 117.656 115.700 -0.152 0.000 2.803 61 S HA -0.033 4.437 4.470 0.000 0.000 0.226 61 S C -0.654 174.129 174.600 0.305 0.000 0.962 61 S CA -0.026 58.251 58.200 0.127 0.000 0.968 61 S CB -0.881 62.468 63.200 0.249 0.000 0.786 61 S HN 0.595 nan 8.310 nan 0.000 0.527 62 W N -1.790 119.606 121.300 0.160 0.000 3.047 62 W HA 0.712 5.372 4.660 0.000 0.000 0.341 62 W C 0.536 177.101 176.519 0.077 0.000 1.225 62 W CA -0.560 56.842 57.345 0.094 0.000 1.150 62 W CB -0.082 29.425 29.460 0.078 0.000 1.470 62 W HN 0.121 nan 8.180 nan 0.000 0.578 63 G N 1.885 110.833 108.800 0.246 0.000 2.634 63 G HA2 -0.404 3.556 3.960 0.000 0.000 0.309 63 G HA3 -0.404 3.556 3.960 0.000 0.000 0.309 63 G C 0.352 175.285 174.900 0.055 0.000 1.265 63 G CA 1.378 46.550 45.100 0.120 0.000 0.998 63 G HN 1.329 nan 8.290 nan 0.000 0.551 64 D N 1.087 121.527 120.400 0.066 0.000 2.358 64 D HA 0.401 5.041 4.640 0.000 0.000 0.224 64 D C 1.697 177.997 176.300 -0.001 0.000 1.123 64 D CA 0.915 54.942 54.000 0.045 0.000 0.833 64 D CB -0.385 40.462 40.800 0.078 0.000 0.946 64 D HN 2.141 nan 8.370 nan 0.000 0.505 65 G N 0.886 109.657 108.800 -0.048 0.000 2.175 65 G HA2 -0.414 3.546 3.960 0.000 0.000 0.265 65 G HA3 -0.414 3.546 3.960 0.000 0.000 0.265 65 G C 0.886 175.724 174.900 -0.104 0.000 0.979 65 G CA 0.600 45.625 45.100 -0.125 0.000 0.663 65 G HN 0.539 nan 8.290 nan 0.000 0.533 66 N N -0.884 117.804 118.700 -0.021 0.000 2.159 66 N HA 0.200 4.940 4.740 0.000 0.000 0.217 66 N C 0.240 175.683 175.510 -0.111 0.000 1.223 66 N CA -0.025 52.968 53.050 -0.096 0.000 0.896 66 N CB 0.498 38.858 38.487 -0.212 0.000 1.064 66 N HN 0.556 nan 8.380 nan 0.000 0.518 67 H N -0.417 118.694 119.070 0.067 0.000 2.459 67 H HA 0.289 4.845 4.556 0.000 0.000 0.332 67 H C 0.180 175.540 175.328 0.052 0.000 1.094 67 H CA -0.614 55.414 56.048 -0.034 0.000 1.224 67 H CB 1.233 30.843 29.762 -0.253 0.000 1.449 67 H HN 0.044 nan 8.280 nan 0.000 0.484 68 T N -0.399 114.283 114.554 0.212 0.000 2.795 68 T HA -0.061 4.289 4.350 0.000 0.000 0.314 68 T C 1.355 176.221 174.700 0.276 0.000 1.069 68 T CA -0.417 61.700 62.100 0.027 0.000 1.071 68 T CB 0.541 69.523 68.868 0.191 0.000 0.988 68 T HN 0.520 nan 8.240 nan 0.000 0.543 69 F N 0.487 120.494 119.950 0.096 0.000 2.065 69 F HA 0.024 4.551 4.527 0.000 0.000 0.298 69 F C 1.274 176.868 175.800 -0.343 0.000 1.112 69 F CA 1.404 59.210 58.000 -0.324 0.000 1.212 69 F CB -0.147 38.435 39.000 -0.696 0.000 0.975 69 F HN 0.542 nan 8.300 nan 0.000 0.476 70 F N -0.579 119.440 119.950 0.115 0.000 2.987 70 F HA 0.161 4.688 4.527 0.000 0.000 0.302 70 F C 0.056 175.908 175.800 0.087 0.000 1.221 70 F CA -0.549 57.484 58.000 0.055 0.000 1.307 70 F CB -1.007 38.049 39.000 0.093 0.000 1.108 70 F HN -0.109 nan 8.300 nan 0.000 0.521 71 H N 1.352 120.501 119.070 0.132 0.000 3.004 71 H HA 0.078 4.634 4.556 0.000 0.000 0.316 71 H C -0.035 175.363 175.328 0.116 0.000 1.014 71 H CA 0.229 56.365 56.048 0.146 0.000 1.454 71 H CB 0.393 30.261 29.762 0.176 0.000 1.472 71 H HN 0.187 nan 8.280 nan 0.000 0.571 72 N N 6.083 124.574 118.700 -0.348 0.000 2.518 72 N HA 0.210 4.950 4.740 0.000 0.000 0.254 72 N C -2.184 173.096 175.510 -0.383 0.000 0.979 72 N CA -2.565 50.348 53.050 -0.229 0.000 0.930 72 N CB 1.658 40.094 38.487 -0.084 0.000 1.152 72 N HN 0.408 nan 8.380 nan 0.000 0.505 73 P HA -0.148 nan 4.420 nan 0.000 0.216 73 P C 1.316 178.635 177.300 0.031 0.000 1.153 73 P CA 0.942 64.033 63.100 -0.016 0.000 0.858 73 P CB 0.345 32.104 31.700 0.099 0.000 0.789 74 R N 0.223 120.711 120.500 -0.019 0.000 2.127 74 R HA -0.097 4.243 4.340 0.000 0.000 0.238 74 R C 1.484 177.794 176.300 0.017 0.000 1.134 74 R CA 2.029 58.107 56.100 -0.037 0.000 0.975 74 R CB -0.512 29.714 30.300 -0.122 0.000 0.865 74 R HN 0.238 nan 8.270 nan 0.000 0.447 75 V N -4.234 115.708 119.914 0.046 0.000 3.485 75 V HA 0.302 4.421 4.120 0.000 0.000 0.280 75 V C -0.356 175.838 176.094 0.166 0.000 1.495 75 V CA -0.329 62.055 62.300 0.140 0.000 1.018 75 V CB 0.110 31.970 31.823 0.062 0.000 0.818 75 V HN 0.026 nan 8.190 nan 0.000 0.436 76 N N 4.007 122.725 118.700 0.031 0.000 2.546 76 N HA 0.501 5.241 4.740 0.000 0.000 0.238 76 N C -2.884 172.647 175.510 0.034 0.000 0.984 76 N CA -1.294 51.753 53.050 -0.006 0.000 0.935 76 N CB 1.737 40.155 38.487 -0.115 0.000 1.122 76 N HN 0.378 nan 8.380 nan 0.000 0.510 77 P HA 0.129 nan 4.420 nan 0.000 0.276 77 P C -0.380 176.924 177.300 0.007 0.000 1.244 77 P CA -0.289 62.688 63.100 -0.205 0.000 0.801 77 P CB 1.471 32.854 31.700 -0.528 0.000 1.006 78 L N 2.750 123.937 121.223 -0.060 0.000 2.454 78 L HA 0.240 4.580 4.340 0.000 0.000 0.256 78 L C -1.108 175.737 176.870 -0.042 0.000 1.136 78 L CA -2.098 52.705 54.840 -0.062 0.000 0.804 78 L CB 0.268 42.234 42.059 -0.155 0.000 1.181 78 L HN 0.205 nan 8.230 nan 0.000 0.469 79 P HA -0.159 nan 4.420 nan 0.000 0.219 79 P C 0.890 178.211 177.300 0.034 0.000 1.144 79 P CA 1.249 64.367 63.100 0.029 0.000 0.806 79 P CB -0.002 31.684 31.700 -0.023 0.000 0.771 80 T N -5.118 109.368 114.554 -0.114 0.000 3.186 80 T HA 0.542 4.892 4.350 0.000 0.000 0.257 80 T C 0.765 175.144 174.700 -0.536 0.000 1.029 80 T CA -0.039 61.940 62.100 -0.201 0.000 0.916 80 T CB -0.376 68.407 68.868 -0.141 0.000 1.041 80 T HN 0.284 nan 8.240 nan 0.000 0.562 81 G N 0.788 108.990 108.800 -0.996 0.000 2.603 81 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 81 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 81 G C -0.840 173.667 174.900 -0.656 0.000 1.286 81 G CA -1.119 43.041 45.100 -1.566 0.000 0.871 81 G HN 0.331 nan 8.290 nan 0.000 0.568 82 Y N 1.118 121.199 120.300 -0.365 0.000 2.757 82 Y HA 0.274 4.824 4.550 0.000 0.000 0.344 82 Y C 1.713 177.572 175.900 -0.067 0.000 1.263 82 Y CA 1.012 59.048 58.100 -0.106 0.000 1.493 82 Y CB 0.385 38.819 38.460 -0.044 0.000 1.342 82 Y HN 0.586 nan 8.280 nan 0.000 0.627 83 E N 1.507 121.821 120.200 0.189 0.000 2.312 83 E HA 0.157 4.507 4.350 0.000 0.000 0.259 83 E C -0.199 176.459 176.600 0.097 0.000 1.122 83 E CA -0.965 55.514 56.400 0.131 0.000 0.922 83 E CB 0.717 30.528 29.700 0.185 0.000 1.109 83 E HN 0.409 nan 8.360 nan 0.000 0.442 84 K N 0.000 120.439 120.400 0.065 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.311 56.287 0.040 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543