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 2eim_1_G 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 S N -1.498 114.182 115.700 -0.033 0.000 2.787 2 S HA 0.528 4.998 4.470 -0.000 0.000 0.255 2 S C 0.951 175.528 174.600 -0.037 0.000 1.051 2 S CA 1.634 59.803 58.200 -0.051 0.000 1.124 2 S CB -0.397 62.760 63.200 -0.072 0.000 1.104 2 S HN 2.647 nan 8.310 nan 0.000 0.623 3 A N 1.132 123.937 122.820 -0.026 0.000 2.141 3 A HA 0.073 4.393 4.320 -0.000 0.000 0.295 3 A C 1.105 178.670 177.584 -0.031 0.000 2.126 3 A CA 1.039 53.061 52.037 -0.026 0.000 1.043 3 A CB -1.957 17.026 19.000 -0.029 0.000 1.433 3 A HN 1.921 nan 8.150 nan 0.000 0.686 4 A N -2.706 120.089 122.820 -0.041 0.000 2.410 4 A HA 0.308 4.628 4.320 -0.000 0.000 0.220 4 A C 0.853 178.407 177.584 -0.051 0.000 2.887 4 A CA 1.151 53.164 52.037 -0.040 0.000 1.569 4 A CB -0.748 18.233 19.000 -0.032 0.000 0.172 4 A HN 0.755 nan 8.150 nan 0.000 0.550 5 K N -0.822 119.538 120.400 -0.067 0.000 3.590 5 K HA 0.628 4.948 4.320 -0.000 0.000 0.170 5 K C 1.486 178.037 176.600 -0.082 0.000 1.138 5 K CA 0.470 56.702 56.287 -0.093 0.000 1.560 5 K CB 0.105 32.518 32.500 -0.146 0.000 2.149 5 K HN 0.735 nan 8.250 nan 0.000 0.487 6 G N 0.085 108.834 108.800 -0.084 0.000 4.399 6 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.159 6 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.159 6 G C 0.415 175.309 174.900 -0.009 0.000 1.458 6 G CA 0.596 45.666 45.100 -0.050 0.000 0.942 6 G HN 0.460 nan 8.290 nan 0.000 0.306 7 D N 0.434 120.793 120.400 -0.068 0.000 1.631 7 D HA -0.390 4.250 4.640 -0.000 0.000 0.630 7 D C 1.422 177.743 176.300 0.035 0.000 0.622 7 D CA 3.427 57.388 54.000 -0.064 0.000 1.708 7 D CB -0.708 39.985 40.800 -0.178 0.000 0.357 7 D HN 0.776 nan 8.370 nan 0.000 0.200 8 H N -2.841 116.171 119.070 -0.098 0.000 4.211 8 H HA -0.220 4.336 4.556 -0.000 0.000 0.187 8 H C 1.447 176.759 175.328 -0.027 0.000 0.900 8 H CA 1.728 57.743 56.048 -0.054 0.000 1.223 8 H CB -1.543 28.193 29.762 -0.044 0.000 1.072 8 H HN 0.357 nan 8.280 nan 0.000 0.354 9 G N -0.395 108.437 108.800 0.054 0.000 2.479 9 G HA2 0.249 4.209 3.960 -0.000 0.000 0.220 9 G HA3 0.249 4.209 3.960 -0.000 0.000 0.220 9 G C 0.845 175.759 174.900 0.023 0.000 1.115 9 G CA 1.094 46.216 45.100 0.035 0.000 0.757 9 G HN 0.860 nan 8.290 nan 0.000 0.560 13 A N -0.289 122.640 122.820 0.181 0.000 1.908 13 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 13 A C 2.235 179.915 177.584 0.159 0.000 1.181 13 A CA 2.361 54.504 52.037 0.176 0.000 0.627 13 A CB -0.489 18.573 19.000 0.103 0.000 0.818 13 A HN 0.651 nan 8.150 nan 0.000 0.445 14 R N -0.983 119.587 120.500 0.115 0.000 2.096 14 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 14 R C 2.142 178.519 176.300 0.128 0.000 1.127 14 R CA 1.953 58.117 56.100 0.106 0.000 0.968 14 R CB -0.480 29.869 30.300 0.083 0.000 0.861 14 R HN 0.539 nan 8.270 nan 0.000 0.440 15 T N -0.528 114.065 114.554 0.065 0.000 2.737 15 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 15 T C 1.144 175.745 174.700 -0.165 0.000 1.038 15 T CA 1.566 63.621 62.100 -0.074 0.000 1.144 15 T CB -0.317 68.382 68.868 -0.283 0.000 0.866 15 T HN 0.457 nan 8.240 nan 0.000 0.434 16 W N 1.615 122.924 121.300 0.015 0.000 2.465 16 W HA 0.090 4.750 4.660 -0.000 0.000 0.268 16 W C 2.634 179.134 176.519 -0.031 0.000 1.242 16 W CA 0.116 57.449 57.345 -0.020 0.000 1.248 16 W CB -0.113 29.321 29.460 -0.043 0.000 1.118 16 W HN 0.077 nan 8.180 nan 0.000 0.587 17 R N 0.015 120.607 120.500 0.154 0.000 2.127 17 R HA -0.090 4.250 4.340 -0.000 0.000 0.217 17 R C 2.012 178.369 176.300 0.094 0.000 1.074 17 R CA 0.899 57.021 56.100 0.038 0.000 0.991 17 R CB -0.899 29.453 30.300 0.087 0.000 0.895 17 R HN 0.279 nan 8.270 nan 0.000 0.450 18 F N 1.198 121.135 119.950 -0.021 0.000 2.134 18 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 18 F C 1.849 177.621 175.800 -0.048 0.000 1.097 18 F CA 0.967 58.960 58.000 -0.012 0.000 1.264 18 F CB 0.130 39.095 39.000 -0.058 0.000 1.001 18 F HN 0.006 nan 8.300 nan 0.000 0.479 19 L N -0.708 120.598 121.223 0.137 0.000 2.109 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 19 L C 2.278 179.168 176.870 0.032 0.000 1.086 19 L CA 1.330 56.175 54.840 0.009 0.000 0.760 19 L CB -0.999 40.968 42.059 -0.152 0.000 0.910 19 L HN 0.069 nan 8.230 nan 0.000 0.437 20 T N -0.237 114.292 114.554 -0.040 0.000 2.746 20 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 20 T C 1.558 176.125 174.700 -0.222 0.000 1.039 20 T CA 1.616 63.593 62.100 -0.205 0.000 1.142 20 T CB -0.269 68.335 68.868 -0.440 0.000 0.866 20 T HN 0.205 nan 8.240 nan 0.000 0.444 21 F N 0.401 120.406 119.950 0.093 0.000 2.530 21 F HA 0.293 4.820 4.527 -0.000 0.000 0.292 21 F C 2.601 178.446 175.800 0.076 0.000 1.109 21 F CA 0.016 58.052 58.000 0.060 0.000 1.450 21 F CB 0.010 39.020 39.000 0.018 0.000 1.114 21 F HN 0.203 nan 8.300 nan 0.000 0.560 22 G N -0.611 108.369 108.800 0.299 0.000 2.683 22 G HA2 0.067 4.027 3.960 -0.000 0.000 0.213 22 G HA3 0.067 4.027 3.960 -0.000 0.000 0.213 22 G C 1.024 176.020 174.900 0.159 0.000 1.142 22 G CA 0.629 45.892 45.100 0.271 0.000 0.793 22 G HN 0.260 nan 8.290 nan 0.000 0.534 23 L N -0.996 120.294 121.223 0.110 0.000 2.692 23 L HA 0.618 4.958 4.340 -0.000 0.000 0.175 23 L C 2.623 179.518 176.870 0.042 0.000 1.112 23 L CA 1.286 56.158 54.840 0.053 0.000 0.908 23 L CB -0.687 41.378 42.059 0.010 0.000 1.672 23 L HN -0.007 nan 8.230 nan 0.000 0.500 24 A N 0.693 123.534 122.820 0.035 0.000 1.873 24 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 24 A C 2.176 179.778 177.584 0.029 0.000 1.193 24 A CA 2.439 54.490 52.037 0.024 0.000 0.629 24 A CB -1.138 17.872 19.000 0.016 0.000 0.826 24 A HN 0.493 nan 8.150 nan 0.000 0.447 25 L N -0.809 120.445 121.223 0.053 0.000 2.017 25 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 25 L C -0.439 176.469 176.870 0.063 0.000 1.073 25 L CA 1.481 56.367 54.840 0.076 0.000 0.745 25 L CB -1.553 40.602 42.059 0.160 0.000 0.894 25 L HN 0.243 nan 8.230 nan 0.000 0.432 26 P HA -0.108 nan 4.420 nan 0.000 0.219 26 P C 1.707 179.018 177.300 0.019 0.000 1.146 26 P CA 1.222 64.350 63.100 0.047 0.000 0.808 26 P CB 0.123 31.856 31.700 0.055 0.000 0.779 27 S N -1.035 114.673 115.700 0.013 0.000 2.387 27 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 27 S C 1.873 176.458 174.600 -0.026 0.000 1.026 27 S CA 0.964 59.159 58.200 -0.007 0.000 0.972 27 S CB -0.934 62.263 63.200 -0.006 0.000 0.814 27 S HN -0.008 nan 8.310 nan 0.000 0.477 28 V N 1.791 121.694 119.914 -0.019 0.000 2.809 28 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 28 V C 2.448 178.511 176.094 -0.051 0.000 1.080 28 V CA 1.301 63.577 62.300 -0.040 0.000 1.102 28 V CB -1.086 30.724 31.823 -0.022 0.000 0.705 28 V HN 0.499 nan 8.190 nan 0.000 0.475 29 A N 0.221 123.027 122.820 -0.024 0.000 1.841 29 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 29 A C 2.182 179.738 177.584 -0.046 0.000 1.195 29 A CA 1.580 53.604 52.037 -0.022 0.000 0.611 29 A CB -0.540 18.463 19.000 0.004 0.000 0.835 29 A HN 0.449 nan 8.150 nan 0.000 0.443 30 L N -0.716 120.482 121.223 -0.041 0.000 2.042 30 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 30 L C 2.632 179.445 176.870 -0.095 0.000 1.076 30 L CA 1.345 56.153 54.840 -0.053 0.000 0.749 30 L CB -0.540 41.496 42.059 -0.037 0.000 0.893 30 L HN 0.495 nan 8.230 nan 0.000 0.432 31 C N -1.191 118.042 119.300 -0.112 0.000 2.448 31 C HA -0.094 4.366 4.460 -0.000 0.000 0.280 31 C C 2.840 177.681 174.990 -0.250 0.000 1.398 31 C CA 1.082 60.002 59.018 -0.162 0.000 1.774 31 C CB -0.820 26.834 27.740 -0.143 0.000 1.888 31 C HN 0.527 nan 8.230 nan 0.000 0.519 32 T N 0.908 115.318 114.554 -0.241 0.000 2.851 32 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 32 T C 1.889 176.414 174.700 -0.292 0.000 1.043 32 T CA 0.702 62.579 62.100 -0.371 0.000 1.140 32 T CB -0.265 68.461 68.868 -0.237 0.000 0.872 32 T HN 0.347 nan 8.240 nan 0.000 0.446 33 L N 2.400 123.541 121.223 -0.136 0.000 1.970 33 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 33 L C 2.320 179.138 176.870 -0.087 0.000 1.071 33 L CA 1.934 56.742 54.840 -0.054 0.000 0.751 33 L CB -1.135 40.903 42.059 -0.035 0.000 0.889 33 L HN 0.337 nan 8.230 nan 0.000 0.432 34 N N -0.655 117.946 118.700 -0.166 0.000 2.036 34 N HA -0.209 4.531 4.740 -0.000 0.000 0.195 34 N C 1.810 177.108 175.510 -0.353 0.000 1.037 34 N CA 2.072 54.946 53.050 -0.294 0.000 0.855 34 N CB 0.070 38.373 38.487 -0.306 0.000 1.033 34 N HN 0.315 nan 8.380 nan 0.000 0.423 35 S N -0.134 115.378 115.700 -0.312 0.000 2.353 35 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 35 S C 0.527 175.191 174.600 0.106 0.000 1.035 35 S CA 0.885 58.932 58.200 -0.254 0.000 1.025 35 S CB -0.368 62.489 63.200 -0.572 0.000 0.902 35 S HN 0.482 nan 8.310 nan 0.000 0.440 36 W N 1.618 122.895 121.300 -0.040 0.000 1.435 36 W HA 0.415 5.075 4.660 -0.000 0.000 0.471 36 W C 0.684 177.201 176.519 -0.003 0.000 0.590 36 W CA -0.614 56.723 57.345 -0.012 0.000 2.419 36 W CB 0.044 29.497 29.460 -0.012 0.000 1.251 36 W HN 0.289 nan 8.180 nan 0.000 0.338 37 L N -1.041 120.340 121.223 0.264 0.000 1.768 37 L HA 0.085 4.425 4.340 -0.000 0.000 0.178 37 L C 1.414 178.473 176.870 0.316 0.000 1.256 37 L CA 0.530 55.500 54.840 0.217 0.000 1.175 37 L CB -0.079 42.071 42.059 0.151 0.000 2.460 37 L HN -0.078 nan 8.230 nan 0.000 0.499 38 H N 0.512 119.644 119.070 0.103 0.000 2.547 38 H HA 0.346 4.902 4.556 -0.000 0.000 0.266 38 H C 1.652 177.045 175.328 0.108 0.000 0.988 38 H CA 0.386 56.483 56.048 0.082 0.000 1.147 38 H CB -0.556 29.242 29.762 0.061 0.000 1.365 38 H HN 0.478 nan 8.280 nan 0.000 0.589 39 S N -0.258 115.606 115.700 0.273 0.000 2.110 39 S HA 0.189 4.659 4.470 -0.000 0.000 0.152 39 S C 1.040 175.722 174.600 0.137 0.000 1.404 39 S CA -0.044 58.295 58.200 0.232 0.000 2.390 39 S CB -0.859 62.502 63.200 0.267 0.000 0.276 39 S HN 0.593 nan 8.310 nan 0.000 0.349 40 G N 1.394 110.226 108.800 0.054 0.000 3.177 40 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.682 40 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.682 40 G C -0.685 174.262 174.900 0.078 0.000 1.002 40 G CA -0.236 44.852 45.100 -0.020 0.000 0.910 40 G HN 0.852 nan 8.290 nan 0.000 0.538 41 H N 2.260 121.341 119.070 0.018 0.000 3.091 41 H HA 0.159 4.715 4.556 -0.000 0.000 0.289 41 H C 1.537 176.877 175.328 0.019 0.000 0.995 41 H CA 0.356 56.414 56.048 0.017 0.000 1.461 41 H CB 0.361 30.124 29.762 0.002 0.000 1.510 41 H HN 0.488 nan 8.280 nan 0.000 0.546 42 R N 2.351 122.940 120.500 0.149 0.000 2.340 42 R HA 0.033 4.373 4.340 -0.000 0.000 0.300 42 R C 0.608 176.948 176.300 0.068 0.000 1.069 42 R CA -0.564 55.590 56.100 0.090 0.000 0.984 42 R CB 1.078 31.424 30.300 0.077 0.000 1.003 42 R HN 0.618 nan 8.270 nan 0.000 0.459 43 E N 5.110 125.340 120.200 0.050 0.000 2.757 43 E HA -0.125 4.225 4.350 -0.000 0.000 0.238 43 E C -0.135 176.481 176.600 0.027 0.000 1.057 43 E CA 0.218 56.634 56.400 0.028 0.000 0.952 43 E CB 0.282 29.996 29.700 0.023 0.000 0.934 43 E HN 0.405 nan 8.360 nan 0.000 0.518 44 R N 5.341 125.842 120.500 0.001 0.000 2.538 44 R HA 0.135 4.475 4.340 -0.000 0.000 0.282 44 R C -2.025 174.305 176.300 0.051 0.000 1.009 44 R CA -0.967 55.148 56.100 0.025 0.000 1.063 44 R CB -0.161 30.105 30.300 -0.058 0.000 0.945 44 R HN 0.182 nan 8.270 nan 0.000 0.414 45 P HA 0.066 nan 4.420 nan 0.000 0.272 45 P C -0.607 176.829 177.300 0.226 0.000 1.230 45 P CA -0.395 62.798 63.100 0.155 0.000 0.788 45 P CB 0.677 32.477 31.700 0.166 0.000 0.949 46 A N 2.456 125.385 122.820 0.183 0.000 2.511 46 A HA 0.139 4.459 4.320 -0.000 0.000 0.242 46 A C 0.104 177.876 177.584 0.314 0.000 1.069 46 A CA -0.315 51.853 52.037 0.218 0.000 0.763 46 A CB -0.783 18.292 19.000 0.126 0.000 1.001 46 A HN 0.597 nan 8.150 nan 0.000 0.498 47 F N 2.485 122.584 119.950 0.247 0.000 2.459 47 F HA 0.573 5.100 4.527 -0.000 0.000 0.346 47 F C -0.074 175.727 175.800 0.002 0.000 1.128 47 F CA -0.023 58.048 58.000 0.120 0.000 1.268 47 F CB 0.370 39.419 39.000 0.082 0.000 1.161 47 F HN 0.426 nan 8.300 nan 0.000 0.583 48 I N 6.150 126.177 120.570 -0.905 0.000 2.611 48 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 48 I C -2.330 173.028 176.117 -1.266 0.000 1.184 48 I CA -1.835 58.882 61.300 -0.972 0.000 1.054 48 I CB 2.017 39.524 38.000 -0.822 0.000 1.257 48 I HN 0.405 nan 8.210 nan 0.000 0.435 49 P HA 0.021 nan 4.420 nan 0.000 0.262 49 P C -0.676 176.355 177.300 -0.447 0.000 1.647 49 P CA 0.083 62.740 63.100 -0.737 0.000 0.865 49 P CB -0.723 30.713 31.700 -0.441 0.000 1.834 50 Y N 0.170 120.299 120.300 -0.284 0.000 2.712 50 Y HA -0.089 4.461 4.550 -0.000 0.000 0.333 50 Y C 2.230 178.080 175.900 -0.083 0.000 1.225 50 Y CA 0.651 58.724 58.100 -0.045 0.000 1.499 50 Y CB -0.025 38.476 38.460 0.067 0.000 1.288 50 Y HN 0.335 nan 8.280 nan 0.000 0.575 51 H N 1.972 121.213 119.070 0.284 0.000 2.547 51 H HA -0.082 4.474 4.556 -0.000 0.000 0.272 51 H C 1.469 176.905 175.328 0.179 0.000 0.989 51 H CA 1.262 57.410 56.048 0.168 0.000 1.214 51 H CB 0.262 30.094 29.762 0.117 0.000 1.389 51 H HN 0.790 nan 8.280 nan 0.000 0.577 52 H N -0.681 118.475 119.070 0.142 0.000 2.539 52 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 52 H C 0.692 176.049 175.328 0.048 0.000 0.980 52 H CA -0.079 56.012 56.048 0.071 0.000 1.152 52 H CB -0.082 29.698 29.762 0.029 0.000 1.407 52 H HN 0.159 nan 8.280 nan 0.000 0.564 53 L N 0.049 121.084 121.223 -0.314 0.000 2.299 53 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 53 L C 0.510 177.340 176.870 -0.067 0.000 1.012 53 L CA -1.581 53.122 54.840 -0.228 0.000 0.816 53 L CB 0.917 42.812 42.059 -0.274 0.000 1.355 53 L HN -0.100 nan 8.230 nan 0.000 0.457 54 R N 0.736 121.228 120.500 -0.013 0.000 3.301 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 54 R C -0.542 175.756 176.300 -0.004 0.000 0.964 54 R CA 0.307 56.420 56.100 0.022 0.000 0.653 54 R CB -2.035 28.287 30.300 0.036 0.000 1.043 54 R HN 0.273 nan 8.270 nan 0.000 0.454 55 I N 0.871 121.440 120.570 -0.002 0.000 2.813 55 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 55 I C 0.898 176.958 176.117 -0.095 0.000 1.196 55 I CA 0.720 62.004 61.300 -0.027 0.000 1.421 55 I CB 0.450 38.446 38.000 -0.007 0.000 1.365 55 I HN 0.205 nan 8.210 nan 0.000 0.591 56 R N 4.098 124.528 120.500 -0.117 0.000 2.921 56 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 56 R C 0.451 176.659 176.300 -0.153 0.000 1.696 56 R CA -0.175 55.805 56.100 -0.200 0.000 1.161 56 R CB 1.116 31.298 30.300 -0.197 0.000 1.337 56 R HN 0.756 nan 8.270 nan 0.000 0.496 57 T N -2.172 112.287 114.554 -0.158 0.000 3.015 57 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 57 T C 0.621 175.246 174.700 -0.125 0.000 1.057 57 T CA 0.249 62.284 62.100 -0.108 0.000 1.066 57 T CB 0.977 69.801 68.868 -0.073 0.000 0.959 57 T HN 0.296 nan 8.240 nan 0.000 0.488 58 K N 1.841 122.126 120.400 -0.192 0.000 2.561 58 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 58 K C -3.120 173.288 176.600 -0.320 0.000 0.942 58 K CA -1.702 54.471 56.287 -0.190 0.000 0.818 58 K CB 1.924 34.346 32.500 -0.130 0.000 1.306 58 K HN -0.093 nan 8.250 nan 0.000 0.435 59 P HA 0.057 nan 4.420 nan 0.000 0.268 59 P C -0.501 176.571 177.300 -0.381 0.000 1.205 59 P CA 0.048 62.935 63.100 -0.353 0.000 0.771 59 P CB 0.264 31.844 31.700 -0.199 0.000 0.858 60 F N 0.576 120.251 119.950 -0.458 0.000 2.589 60 F HA -0.068 4.459 4.527 -0.000 0.000 0.352 60 F C 2.018 177.447 175.800 -0.618 0.000 1.168 60 F CA 0.260 57.739 58.000 -0.867 0.000 1.353 60 F CB 0.005 37.999 39.000 -1.676 0.000 1.116 60 F HN 0.287 nan 8.300 nan 0.000 0.608 61 S N 1.156 116.768 115.700 -0.146 0.000 2.720 61 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 61 S C -0.615 174.206 174.600 0.369 0.000 0.958 61 S CA -0.105 58.210 58.200 0.191 0.000 0.943 61 S CB -0.678 62.713 63.200 0.318 0.000 0.779 61 S HN 0.575 nan 8.310 nan 0.000 0.526 62 W N -1.265 120.121 121.300 0.142 0.000 2.975 62 W HA 0.732 5.392 4.660 -0.000 0.000 0.342 62 W C 0.623 177.172 176.519 0.049 0.000 1.168 62 W CA -0.580 56.806 57.345 0.068 0.000 1.141 62 W CB -0.134 29.344 29.460 0.030 0.000 1.445 62 W HN 0.109 nan 8.180 nan 0.000 0.560 63 G N 1.866 110.808 108.800 0.238 0.000 2.614 63 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.303 63 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.303 63 G C 0.540 175.473 174.900 0.056 0.000 1.270 63 G CA 1.308 46.470 45.100 0.102 0.000 0.988 63 G HN 1.217 nan 8.290 nan 0.000 0.551 64 D N 1.391 121.827 120.400 0.060 0.000 2.340 64 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 64 D C 1.786 178.095 176.300 0.015 0.000 1.039 64 D CA 1.158 55.188 54.000 0.050 0.000 0.866 64 D CB -0.482 40.372 40.800 0.091 0.000 0.913 64 D HN 2.221 nan 8.370 nan 0.000 0.523 65 G N 0.918 109.709 108.800 -0.015 0.000 2.162 65 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 65 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 65 G C 0.831 175.693 174.900 -0.064 0.000 0.976 65 G CA 0.461 45.506 45.100 -0.091 0.000 0.655 65 G HN 0.518 nan 8.290 nan 0.000 0.533 66 N N -0.677 118.037 118.700 0.024 0.000 2.166 66 N HA 0.191 4.931 4.740 -0.000 0.000 0.213 66 N C 0.238 175.719 175.510 -0.048 0.000 1.222 66 N CA 0.066 53.083 53.050 -0.054 0.000 0.900 66 N CB 0.487 38.865 38.487 -0.181 0.000 1.055 66 N HN 0.552 nan 8.380 nan 0.000 0.515 67 H N -0.462 118.616 119.070 0.012 0.000 2.458 67 H HA 0.300 4.856 4.556 -0.000 0.000 0.330 67 H C 0.261 175.584 175.328 -0.008 0.000 1.111 67 H CA -0.637 55.355 56.048 -0.093 0.000 1.245 67 H CB 1.184 30.776 29.762 -0.282 0.000 1.456 67 H HN 0.026 nan 8.280 nan 0.000 0.488 68 T N -0.537 114.120 114.554 0.172 0.000 2.855 68 T HA -0.063 4.287 4.350 -0.000 0.000 0.314 68 T C 1.368 176.190 174.700 0.204 0.000 1.077 68 T CA -0.420 61.657 62.100 -0.037 0.000 1.095 68 T CB 0.441 69.417 68.868 0.179 0.000 0.987 68 T HN 0.548 nan 8.240 nan 0.000 0.546 69 F N 0.727 120.688 119.950 0.018 0.000 2.115 69 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 69 F C 1.273 176.745 175.800 -0.546 0.000 1.092 69 F CA 1.464 59.203 58.000 -0.436 0.000 1.245 69 F CB -0.141 38.354 39.000 -0.842 0.000 0.995 69 F HN 0.588 nan 8.300 nan 0.000 0.481 70 F N -1.167 118.859 119.950 0.128 0.000 2.923 70 F HA 0.168 4.695 4.527 -0.000 0.000 0.314 70 F C 0.123 175.962 175.800 0.066 0.000 1.196 70 F CA -0.677 57.353 58.000 0.051 0.000 1.320 70 F CB -0.854 38.200 39.000 0.091 0.000 0.953 70 F HN -0.172 nan 8.300 nan 0.000 0.505 71 H N 1.826 120.965 119.070 0.114 0.000 3.157 71 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 71 H C 0.048 175.438 175.328 0.103 0.000 0.961 71 H CA 0.484 56.607 56.048 0.125 0.000 1.428 71 H CB 0.304 30.157 29.762 0.152 0.000 1.459 71 H HN 0.174 nan 8.280 nan 0.000 0.566 72 N N 6.260 124.692 118.700 -0.446 0.000 2.518 72 N HA 0.199 4.939 4.740 -0.000 0.000 0.254 72 N C -2.219 172.993 175.510 -0.498 0.000 0.979 72 N CA -2.494 50.370 53.050 -0.309 0.000 0.930 72 N CB 1.651 40.060 38.487 -0.130 0.000 1.152 72 N HN 0.383 nan 8.380 nan 0.000 0.505 73 P HA -0.122 nan 4.420 nan 0.000 0.215 73 P C 1.367 178.674 177.300 0.011 0.000 1.153 73 P CA 0.834 63.890 63.100 -0.073 0.000 0.853 73 P CB 0.365 32.118 31.700 0.088 0.000 0.788 74 R N 0.272 120.750 120.500 -0.038 0.000 2.117 74 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 74 R C 1.501 177.811 176.300 0.018 0.000 1.143 74 R CA 2.175 58.251 56.100 -0.040 0.000 0.968 74 R CB -0.651 29.582 30.300 -0.111 0.000 0.863 74 R HN 0.227 nan 8.270 nan 0.000 0.444 75 V N -4.058 115.882 119.914 0.042 0.000 3.485 75 V HA 0.284 4.404 4.120 -0.000 0.000 0.280 75 V C -0.335 175.869 176.094 0.183 0.000 1.495 75 V CA -0.315 62.078 62.300 0.154 0.000 1.018 75 V CB 0.080 31.936 31.823 0.055 0.000 0.818 75 V HN 0.033 nan 8.190 nan 0.000 0.436 76 N N 3.883 122.610 118.700 0.045 0.000 2.546 76 N HA 0.488 5.228 4.740 -0.000 0.000 0.238 76 N C -2.896 172.610 175.510 -0.007 0.000 0.984 76 N CA -1.281 51.773 53.050 0.006 0.000 0.935 76 N CB 1.628 40.102 38.487 -0.022 0.000 1.122 76 N HN 0.345 nan 8.380 nan 0.000 0.510 77 P HA 0.106 nan 4.420 nan 0.000 0.277 77 P C -0.236 176.935 177.300 -0.215 0.000 1.240 77 P CA -0.228 62.565 63.100 -0.512 0.000 0.798 77 P CB 1.398 32.477 31.700 -1.035 0.000 0.979 78 L N 3.292 124.357 121.223 -0.262 0.000 2.490 78 L HA 0.213 4.553 4.340 -0.000 0.000 0.245 78 L C -1.057 175.715 176.870 -0.162 0.000 1.185 78 L CA -2.002 52.720 54.840 -0.196 0.000 0.813 78 L CB -0.210 41.691 42.059 -0.264 0.000 1.233 78 L HN 0.180 nan 8.230 nan 0.000 0.489 79 P HA -0.121 nan 4.420 nan 0.000 0.219 79 P C 0.887 178.233 177.300 0.077 0.000 1.146 79 P CA 1.167 64.270 63.100 0.004 0.000 0.808 79 P CB 0.042 31.715 31.700 -0.045 0.000 0.779 80 T N -4.809 109.706 114.554 -0.065 0.000 3.186 80 T HA 0.553 4.903 4.350 -0.000 0.000 0.257 80 T C 0.724 175.220 174.700 -0.340 0.000 1.029 80 T CA -0.068 61.998 62.100 -0.056 0.000 0.916 80 T CB -0.349 68.478 68.868 -0.069 0.000 1.041 80 T HN 0.263 nan 8.240 nan 0.000 0.562 81 G N 0.625 108.784 108.800 -1.068 0.000 2.555 81 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 81 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 81 G C -0.713 173.677 174.900 -0.851 0.000 1.275 81 G CA -1.143 42.869 45.100 -1.813 0.000 0.871 81 G HN 0.296 nan 8.290 nan 0.000 0.603 82 Y N 0.508 120.471 120.300 -0.562 0.000 2.452 82 Y HA 0.304 4.854 4.550 -0.000 0.000 0.355 82 Y C 1.672 177.490 175.900 -0.137 0.000 1.266 82 Y CA 1.143 59.106 58.100 -0.227 0.000 1.514 82 Y CB 0.325 38.710 38.460 -0.126 0.000 1.363 82 Y HN 0.657 nan 8.280 nan 0.000 0.677 83 E N 0.084 120.377 120.200 0.155 0.000 2.239 83 E HA 0.252 4.602 4.350 -0.000 0.000 0.261 83 E C -0.485 176.162 176.600 0.078 0.000 1.016 83 E CA -1.126 55.333 56.400 0.099 0.000 0.882 83 E CB 1.016 30.805 29.700 0.150 0.000 1.190 83 E HN 0.349 nan 8.360 nan 0.000 0.415 84 K N 0.000 120.432 120.400 0.054 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.034 0.000 0.838 84 K CB 0.000 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543