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 2j02_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.581 174.600 -0.032 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5 L N 2.720 123.922 121.223 -0.036 0.000 2.785 5 L HA -0.111 4.229 4.340 -0.000 0.000 0.590 5 L C 0.409 177.319 176.870 0.065 0.000 1.000 5 L CA 0.825 55.689 54.840 0.040 0.000 1.306 5 L CB -0.398 41.758 42.059 0.162 0.000 1.738 5 L HN 0.554 nan 8.230 nan 0.000 0.846 6 K N 1.452 121.879 120.400 0.044 0.000 2.477 6 K HA 0.242 4.562 4.320 -0.000 0.000 0.208 6 K C 0.943 177.564 176.600 0.035 0.000 1.117 6 K CA 0.008 56.317 56.287 0.037 0.000 1.039 6 K CB 0.733 33.246 32.500 0.022 0.000 0.937 6 K HN 0.441 nan 8.250 nan 0.000 0.570 7 K N 0.166 120.591 120.400 0.042 0.000 2.511 7 K HA 0.317 4.637 4.320 -0.000 0.000 0.209 7 K C 0.713 177.341 176.600 0.047 0.000 1.301 7 K CA 0.628 56.937 56.287 0.036 0.000 0.967 7 K CB 1.482 33.999 32.500 0.028 0.000 1.109 7 K HN 0.248 nan 8.250 nan 0.000 0.561 8 G N -1.164 107.679 108.800 0.073 0.000 3.262 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.229 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.229 8 G C -0.611 174.368 174.900 0.131 0.000 1.280 8 G CA -0.391 44.764 45.100 0.091 0.000 0.951 8 G HN -0.153 nan 8.290 nan 0.000 0.589 9 V N 0.140 120.149 119.914 0.158 0.000 3.699 9 V HA 0.109 4.229 4.120 -0.000 0.000 0.323 9 V C 0.886 176.936 176.094 -0.074 0.000 1.574 9 V CA 0.429 62.795 62.300 0.111 0.000 1.240 9 V CB -0.796 31.001 31.823 -0.043 0.000 1.014 9 V HN 1.243 nan 8.190 nan 0.000 0.469 10 F N -0.422 119.535 119.950 0.011 0.000 3.123 10 F HA -0.290 4.237 4.527 -0.000 0.000 0.277 10 F C 0.423 176.230 175.800 0.011 0.000 0.874 10 F CA 0.929 58.939 58.000 0.015 0.000 0.902 10 F CB -1.997 37.016 39.000 0.022 0.000 1.151 10 F HN 0.189 nan 8.300 nan 0.000 0.492 11 V N 3.597 123.257 119.914 -0.423 0.000 2.393 11 V HA 0.075 4.195 4.120 -0.000 0.000 0.257 11 V C 0.645 176.631 176.094 -0.180 0.000 1.040 11 V CA -0.412 61.666 62.300 -0.370 0.000 1.097 11 V CB -0.755 30.872 31.823 -0.326 0.000 1.101 11 V HN 0.324 nan 8.190 nan 0.000 0.479 12 D N 5.130 125.445 120.400 -0.142 0.000 2.694 12 D HA -0.095 4.545 4.640 -0.000 0.000 0.223 12 D C 1.036 177.210 176.300 -0.210 0.000 1.158 12 D CA 0.734 54.646 54.000 -0.146 0.000 0.859 12 D CB 0.637 41.288 40.800 -0.248 0.000 1.210 12 D HN 0.631 nan 8.370 nan 0.000 0.506 13 D N 0.283 120.624 120.400 -0.098 0.000 2.162 13 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 13 D C 1.582 177.856 176.300 -0.044 0.000 0.967 13 D CA 0.726 54.700 54.000 -0.044 0.000 0.840 13 D CB -0.130 40.696 40.800 0.043 0.000 0.972 13 D HN 0.605 nan 8.370 nan 0.000 0.482 14 H N 0.326 119.397 119.070 0.002 0.000 2.570 14 H HA -0.007 4.549 4.556 -0.000 0.000 0.280 14 H C 1.632 176.959 175.328 -0.003 0.000 1.038 14 H CA 0.189 56.239 56.048 0.003 0.000 1.186 14 H CB -0.002 29.770 29.762 0.017 0.000 1.339 14 H HN 0.137 nan 8.280 nan 0.000 0.615 15 L N 0.027 121.129 121.223 -0.201 0.000 2.370 15 L HA -0.014 4.326 4.340 -0.000 0.000 0.191 15 L C 2.478 179.284 176.870 -0.105 0.000 1.203 15 L CA 0.218 54.964 54.840 -0.158 0.000 0.825 15 L CB -1.033 40.904 42.059 -0.205 0.000 1.048 15 L HN 0.205 nan 8.230 nan 0.000 0.487 16 L N 0.633 121.792 121.223 -0.106 0.000 2.021 16 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 16 L C 2.560 179.391 176.870 -0.065 0.000 1.074 16 L CA 1.769 56.559 54.840 -0.083 0.000 0.760 16 L CB -1.017 41.000 42.059 -0.071 0.000 0.889 16 L HN 0.405 nan 8.230 nan 0.000 0.433 17 E N -0.026 120.148 120.200 -0.044 0.000 2.086 17 E HA -0.344 4.006 4.350 -0.000 0.000 0.205 17 E C 2.067 178.647 176.600 -0.034 0.000 1.027 17 E CA 1.959 58.346 56.400 -0.022 0.000 0.830 17 E CB -0.021 29.686 29.700 0.011 0.000 0.751 17 E HN 0.208 nan 8.360 nan 0.000 0.456 18 K N -0.437 119.940 120.400 -0.037 0.000 2.366 18 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 18 K C 1.580 178.117 176.600 -0.106 0.000 1.044 18 K CA 0.427 56.683 56.287 -0.052 0.000 0.973 18 K CB 0.364 32.845 32.500 -0.031 0.000 0.767 18 K HN 0.065 nan 8.250 nan 0.000 0.475 19 V N 0.185 120.025 119.914 -0.123 0.000 2.685 19 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 19 V C 1.897 177.897 176.094 -0.157 0.000 1.054 19 V CA 0.895 63.080 62.300 -0.191 0.000 1.076 19 V CB -0.225 31.500 31.823 -0.164 0.000 0.725 19 V HN 0.165 nan 8.190 nan 0.000 0.467 20 L N 0.778 121.944 121.223 -0.095 0.000 2.027 20 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 20 L C 2.656 179.491 176.870 -0.058 0.000 1.074 20 L CA 2.149 56.951 54.840 -0.064 0.000 0.745 20 L CB -0.765 41.267 42.059 -0.045 0.000 0.898 20 L HN 0.526 nan 8.230 nan 0.000 0.433 21 E N 0.250 120.415 120.200 -0.057 0.000 2.204 21 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 21 E C 2.233 178.799 176.600 -0.057 0.000 0.990 21 E CA 0.885 57.257 56.400 -0.046 0.000 0.821 21 E CB -0.173 29.505 29.700 -0.037 0.000 0.750 21 E HN 0.295 nan 8.360 nan 0.000 0.477 22 L N 1.853 123.020 121.223 -0.093 0.000 2.217 22 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 22 L C 1.901 178.721 176.870 -0.083 0.000 1.107 22 L CA 1.717 56.489 54.840 -0.114 0.000 0.783 22 L CB -1.261 40.663 42.059 -0.225 0.000 0.919 22 L HN 0.290 nan 8.230 nan 0.000 0.442 23 N N 1.148 119.803 118.700 -0.074 0.000 2.430 23 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 23 N C 0.801 176.307 175.510 -0.007 0.000 1.032 23 N CA 0.794 53.830 53.050 -0.022 0.000 0.893 23 N CB -0.108 38.366 38.487 -0.021 0.000 0.957 23 N HN 0.286 nan 8.380 nan 0.000 0.442 24 A N 0.881 123.690 122.820 -0.017 0.000 2.535 24 A HA 0.114 4.434 4.320 -0.000 0.000 0.290 24 A C 0.638 178.221 177.584 -0.001 0.000 1.270 24 A CA 0.123 52.154 52.037 -0.010 0.000 0.937 24 A CB -0.709 18.283 19.000 -0.014 0.000 1.096 24 A HN 0.501 nan 8.150 nan 0.000 0.534 25 K N 0.875 121.277 120.400 0.004 0.000 3.572 25 K HA -0.225 4.095 4.320 -0.000 0.000 0.306 25 K C 0.728 177.339 176.600 0.018 0.000 1.286 25 K CA 1.115 57.407 56.287 0.009 0.000 1.010 25 K CB -2.071 30.432 32.500 0.005 0.000 1.268 25 K HN 2.409 nan 8.250 nan 0.000 0.438 26 G N 1.223 110.038 108.800 0.026 0.000 2.920 26 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 26 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 26 G C -0.116 174.811 174.900 0.046 0.000 0.806 26 G CA 0.624 45.758 45.100 0.057 0.000 0.853 26 G HN 0.269 nan 8.290 nan 0.000 0.333 27 E N 1.590 121.813 120.200 0.039 0.000 3.432 27 E HA 0.515 4.865 4.350 -0.000 0.000 0.385 27 E C 1.743 178.368 176.600 0.041 0.000 0.439 27 E CA -0.289 56.128 56.400 0.027 0.000 2.317 27 E CB 0.060 29.765 29.700 0.008 0.000 2.175 27 E HN 0.430 nan 8.360 nan 0.000 0.450 28 K N 0.476 120.892 120.400 0.026 0.000 3.065 28 K HA 0.113 4.433 4.320 -0.000 0.000 0.355 28 K C 1.058 177.690 176.600 0.053 0.000 1.026 28 K CA 0.610 56.915 56.287 0.030 0.000 1.177 28 K CB -0.129 32.380 32.500 0.014 0.000 1.076 28 K HN 0.382 nan 8.250 nan 0.000 0.456 29 R N -1.316 119.206 120.500 0.036 0.000 2.517 29 R HA 0.194 4.534 4.340 -0.000 0.000 0.076 29 R C 0.427 176.729 176.300 0.003 0.000 0.836 29 R CA -0.256 55.874 56.100 0.050 0.000 2.702 29 R CB -1.035 29.331 30.300 0.109 0.000 1.407 29 R HN 0.266 nan 8.270 nan 0.000 0.512 30 L N 3.272 124.495 121.223 0.000 0.000 2.806 30 L HA 0.066 4.406 4.340 -0.000 0.000 0.282 30 L C -0.512 176.334 176.870 -0.040 0.000 1.166 30 L CA 0.938 55.768 54.840 -0.017 0.000 0.969 30 L CB 0.075 42.128 42.059 -0.010 0.000 1.304 30 L HN 0.498 nan 8.230 nan 0.000 0.474 31 I N 5.504 126.037 120.570 -0.062 0.000 2.571 31 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 31 I C -0.984 175.053 176.117 -0.133 0.000 1.134 31 I CA -0.747 60.502 61.300 -0.085 0.000 1.052 31 I CB 1.133 39.083 38.000 -0.083 0.000 1.237 31 I HN 0.581 nan 8.210 nan 0.000 0.435 32 K N 4.439 124.723 120.400 -0.193 0.000 2.106 32 K HA 0.760 5.080 4.320 -0.000 0.000 0.246 32 K C -0.494 175.906 176.600 -0.333 0.000 0.987 32 K CA -0.607 55.441 56.287 -0.397 0.000 0.904 32 K CB 1.940 34.038 32.500 -0.669 0.000 1.071 32 K HN 0.591 nan 8.250 nan 0.000 0.453 33 T N -1.021 113.226 114.554 -0.511 0.000 2.686 33 T HA 0.278 4.628 4.350 -0.000 0.000 0.308 33 T C -1.397 173.199 174.700 -0.173 0.000 1.667 33 T CA -0.693 61.320 62.100 -0.145 0.000 0.987 33 T CB 0.632 69.531 68.868 0.051 0.000 1.652 33 T HN 0.730 nan 8.240 nan 0.000 0.496 34 W N 1.781 123.168 121.300 0.146 0.000 2.653 34 W HA 0.228 4.888 4.660 -0.000 0.000 0.391 34 W C 1.124 177.749 176.519 0.176 0.000 0.962 34 W CA -0.189 57.273 57.345 0.195 0.000 1.900 34 W CB 0.364 29.890 29.460 0.109 0.000 1.176 34 W HN 0.772 nan 8.180 nan 0.000 0.582 35 S N 0.326 116.218 115.700 0.320 0.000 2.699 35 S HA 0.037 4.507 4.470 -0.000 0.000 0.251 35 S C 1.401 176.102 174.600 0.168 0.000 1.179 35 S CA -0.527 57.803 58.200 0.218 0.000 1.200 35 S CB -0.516 62.747 63.200 0.104 0.000 0.848 35 S HN 0.391 nan 8.310 nan 0.000 0.472 36 R N 1.502 122.121 120.500 0.198 0.000 2.355 36 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 36 R C 1.535 177.941 176.300 0.177 0.000 1.107 36 R CA 1.211 57.416 56.100 0.175 0.000 1.021 36 R CB -0.640 29.766 30.300 0.176 0.000 0.852 36 R HN 0.612 nan 8.270 nan 0.000 0.475 37 R N 0.637 121.250 120.500 0.189 0.000 2.300 37 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 37 R C 0.595 177.053 176.300 0.262 0.000 0.920 37 R CA 0.406 56.641 56.100 0.226 0.000 1.046 37 R CB 0.221 30.650 30.300 0.216 0.000 0.984 37 R HN 0.243 nan 8.270 nan 0.000 0.493 38 S N -0.547 115.222 115.700 0.115 0.000 2.713 38 S HA 0.456 4.926 4.470 -0.000 0.000 0.277 38 S C 0.047 174.553 174.600 -0.157 0.000 1.168 38 S CA -0.707 57.441 58.200 -0.087 0.000 0.994 38 S CB 1.522 64.645 63.200 -0.127 0.000 1.054 38 S HN 0.068 nan 8.310 nan 0.000 0.555 39 T N 0.767 115.092 114.554 -0.381 0.000 2.944 39 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 39 T C -0.024 174.601 174.700 -0.125 0.000 1.010 39 T CA -0.612 61.344 62.100 -0.240 0.000 1.025 39 T CB 0.470 69.110 68.868 -0.380 0.000 1.079 39 T HN 0.544 nan 8.240 nan 0.000 0.516 40 I N 1.986 122.531 120.570 -0.041 0.000 2.371 40 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 40 I C -0.262 175.820 176.117 -0.059 0.000 1.028 40 I CA -0.607 60.672 61.300 -0.035 0.000 1.345 40 I CB 0.970 38.981 38.000 0.017 0.000 1.407 40 I HN 0.189 nan 8.210 nan 0.000 0.501 41 V N 8.192 128.067 119.914 -0.066 0.000 2.439 41 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 41 V C -2.116 173.953 176.094 -0.041 0.000 1.039 41 V CA -1.920 60.344 62.300 -0.059 0.000 0.913 41 V CB 1.152 32.938 31.823 -0.063 0.000 0.983 41 V HN 0.593 nan 8.190 nan 0.000 0.460 42 P HA 0.024 nan 4.420 nan 0.000 0.265 42 P C 0.671 177.957 177.300 -0.023 0.000 1.187 42 P CA 0.550 63.634 63.100 -0.028 0.000 0.766 42 P CB 0.307 31.993 31.700 -0.023 0.000 0.820 43 E N 1.392 121.575 120.200 -0.028 0.000 4.155 43 E HA -0.238 4.112 4.350 -0.000 0.000 0.367 43 E C 0.115 176.707 176.600 -0.014 0.000 0.631 43 E CA 0.577 56.962 56.400 -0.024 0.000 1.351 43 E CB -1.182 28.515 29.700 -0.006 0.000 1.759 43 E HN 0.222 nan 8.360 nan 0.000 0.401 44 M N 1.123 120.718 119.600 -0.009 0.000 2.639 44 M HA 0.149 4.629 4.480 -0.000 0.000 0.220 44 M C 0.596 176.837 176.300 -0.097 0.000 1.155 44 M CA 0.445 55.781 55.300 0.060 0.000 1.003 44 M CB -0.057 32.553 32.600 0.017 0.000 1.725 44 M HN 0.255 nan 8.290 nan 0.000 0.489 45 V N -1.861 117.928 119.914 -0.209 0.000 2.924 45 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 45 V C 1.302 177.061 176.094 -0.559 0.000 1.073 45 V CA 0.116 62.216 62.300 -0.334 0.000 1.098 45 V CB 0.352 32.054 31.823 -0.202 0.000 1.000 45 V HN 0.714 nan 8.190 nan 0.000 0.484 46 G N 2.218 110.593 108.800 -0.708 0.000 2.253 46 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 46 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 46 G C 0.219 174.783 174.900 -0.560 0.000 0.998 46 G CA 0.466 45.181 45.100 -0.643 0.000 0.621 46 G HN 1.211 nan 8.290 nan 0.000 0.524 47 H N 2.281 121.156 119.070 -0.325 0.000 2.652 47 H HA 0.388 4.944 4.556 -0.000 0.000 0.233 47 H C 1.072 176.255 175.328 -0.242 0.000 1.762 47 H CA 0.432 56.347 56.048 -0.222 0.000 1.285 47 H CB -0.599 29.064 29.762 -0.164 0.000 1.668 47 H HN 0.504 nan 8.280 nan 0.000 0.550 48 T N 0.244 114.709 114.554 -0.149 0.000 2.778 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.282 48 T C 0.482 175.145 174.700 -0.061 0.000 0.983 48 T CA -0.370 61.666 62.100 -0.107 0.000 1.193 48 T CB -0.473 68.397 68.868 0.003 0.000 0.938 48 T HN 0.191 nan 8.240 nan 0.000 0.523 49 I N 2.922 123.445 120.570 -0.078 0.000 2.371 49 I HA 0.502 4.672 4.170 -0.000 0.000 0.282 49 I C 0.687 176.768 176.117 -0.060 0.000 1.031 49 I CA -1.197 60.059 61.300 -0.074 0.000 1.180 49 I CB 0.653 38.605 38.000 -0.081 0.000 1.336 49 I HN 0.835 nan 8.210 nan 0.000 0.467 50 A N 6.101 128.882 122.820 -0.067 0.000 2.522 50 A HA 0.479 4.799 4.320 -0.000 0.000 0.256 50 A C 0.204 177.764 177.584 -0.040 0.000 1.086 50 A CA 0.001 52.017 52.037 -0.035 0.000 0.763 50 A CB -0.144 18.831 19.000 -0.043 0.000 1.024 50 A HN 0.528 nan 8.150 nan 0.000 0.502 51 V N 3.364 123.309 119.914 0.052 0.000 2.612 51 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 51 V C -0.092 176.126 176.094 0.206 0.000 1.046 51 V CA -0.606 61.755 62.300 0.102 0.000 0.946 51 V CB 1.325 33.206 31.823 0.097 0.000 1.003 51 V HN 0.788 nan 8.190 nan 0.000 0.459 52 Y N 3.949 124.276 120.300 0.046 0.000 2.307 52 Y HA 0.323 4.873 4.550 -0.000 0.000 0.324 52 Y C 1.321 177.197 175.900 -0.041 0.000 1.238 52 Y CA -0.524 57.485 58.100 -0.150 0.000 1.280 52 Y CB 1.242 39.485 38.460 -0.362 0.000 1.248 52 Y HN 0.775 nan 8.280 nan 0.000 0.508 53 N N 0.889 119.279 118.700 -0.517 0.000 2.067 53 N HA 0.200 4.940 4.740 -0.000 0.000 0.227 53 N C 0.839 176.117 175.510 -0.387 0.000 1.348 53 N CA 0.668 53.541 53.050 -0.296 0.000 0.879 53 N CB 1.512 39.870 38.487 -0.216 0.000 1.109 53 N HN 0.876 nan 8.380 nan 0.000 0.501 54 G N 1.074 109.318 108.800 -0.928 0.000 2.336 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.194 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.194 54 G C 0.838 175.438 174.900 -0.500 0.000 0.999 54 G CA 0.509 45.322 45.100 -0.478 0.000 0.669 54 G HN 0.403 nan 8.290 nan 0.000 0.482 55 K N 0.324 120.333 120.400 -0.652 0.000 2.309 55 K HA 0.429 4.749 4.320 -0.000 0.000 0.210 55 K C 1.200 177.609 176.600 -0.319 0.000 1.114 55 K CA 1.537 57.627 56.287 -0.328 0.000 0.912 55 K CB 0.078 32.456 32.500 -0.203 0.000 1.198 55 K HN 0.693 nan 8.250 nan 0.000 0.471 56 Q N -1.717 117.813 119.800 -0.452 0.000 2.878 56 Q HA 0.323 4.663 4.340 -0.000 0.000 0.341 56 Q C -1.144 174.653 176.000 -0.339 0.000 0.824 56 Q CA -1.018 54.631 55.803 -0.258 0.000 0.811 56 Q CB 0.995 29.682 28.738 -0.084 0.000 1.364 56 Q HN 0.024 nan 8.270 nan 0.000 0.514 57 H N 1.105 120.192 119.070 0.030 0.000 2.581 57 H HA 0.329 4.885 4.556 0.000 0.000 0.308 57 H C -0.382 174.927 175.328 -0.031 0.000 1.040 57 H CA -0.415 55.622 56.048 -0.018 0.000 1.231 57 H CB 1.614 31.329 29.762 -0.078 0.000 1.396 57 H HN 0.513 nan 8.280 nan 0.000 0.467 58 V N 2.917 122.875 119.914 0.073 0.000 2.421 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 58 V C -2.096 174.029 176.094 0.052 0.000 1.031 58 V CA -1.767 60.562 62.300 0.048 0.000 1.032 58 V CB 0.477 32.324 31.823 0.041 0.000 1.009 58 V HN 0.511 nan 8.190 nan 0.000 0.477 59 P HA 0.076 nan 4.420 nan 0.000 0.252 59 P C -0.159 177.167 177.300 0.044 0.000 1.635 59 P CA 0.427 63.548 63.100 0.035 0.000 1.206 59 P CB 0.748 32.469 31.700 0.035 0.000 1.911 60 V N 5.482 125.416 119.914 0.033 0.000 2.406 60 V HA 0.177 4.297 4.120 -0.000 0.000 0.272 60 V C 0.103 176.209 176.094 0.020 0.000 1.043 60 V CA -0.843 61.477 62.300 0.034 0.000 0.915 60 V CB 0.191 32.022 31.823 0.014 0.000 0.988 60 V HN 0.290 nan 8.190 nan 0.000 0.466 61 Y N 6.713 126.965 120.300 -0.079 0.000 2.223 61 Y HA 0.463 5.013 4.550 -0.000 0.000 0.352 61 Y C -0.033 175.770 175.900 -0.161 0.000 1.293 61 Y CA 0.092 58.138 58.100 -0.091 0.000 1.601 61 Y CB 0.985 39.404 38.460 -0.068 0.000 1.407 61 Y HN 0.645 nan 8.280 nan 0.000 0.639 62 I N 2.008 122.259 120.570 -0.532 0.000 2.627 62 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 62 I C -1.404 174.494 176.117 -0.366 0.000 1.202 62 I CA 0.145 61.214 61.300 -0.385 0.000 1.050 62 I CB 1.760 39.546 38.000 -0.356 0.000 1.264 62 I HN 0.643 nan 8.210 nan 0.000 0.429 63 T N 4.705 119.205 114.554 -0.089 0.000 2.916 63 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 63 T C 0.857 175.570 174.700 0.023 0.000 1.119 63 T CA 0.169 62.275 62.100 0.009 0.000 1.008 63 T CB 1.273 70.279 68.868 0.230 0.000 1.129 63 T HN 0.784 nan 8.240 nan 0.000 0.480 64 E N 2.747 122.955 120.200 0.014 0.000 2.277 64 E HA -0.394 3.956 4.350 -0.000 0.000 0.216 64 E C 1.124 177.761 176.600 0.062 0.000 1.068 64 E CA 2.504 58.919 56.400 0.025 0.000 0.866 64 E CB -0.583 29.127 29.700 0.018 0.000 0.749 64 E HN 0.661 nan 8.360 nan 0.000 0.465 65 N N 1.384 120.135 118.700 0.084 0.000 2.091 65 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 65 N C 0.964 176.586 175.510 0.187 0.000 1.021 65 N CA 2.092 55.212 53.050 0.117 0.000 0.862 65 N CB -0.423 38.136 38.487 0.121 0.000 1.018 65 N HN 0.551 nan 8.380 nan 0.000 0.429 66 M N -1.202 118.528 119.600 0.217 0.000 2.149 66 M HA 0.506 4.986 4.480 -0.000 0.000 0.342 66 M C -0.593 175.842 176.300 0.226 0.000 1.068 66 M CA -0.383 55.157 55.300 0.400 0.000 0.991 66 M CB 2.037 34.895 32.600 0.430 0.000 1.596 66 M HN -0.199 nan 8.290 nan 0.000 0.439 67 V N 2.687 122.709 119.914 0.181 0.000 4.397 67 V HA 0.199 4.319 4.120 -0.000 0.000 0.158 67 V C 1.718 177.794 176.094 -0.030 0.000 1.309 67 V CA 0.860 63.183 62.300 0.039 0.000 1.184 67 V CB -0.152 31.668 31.823 -0.005 0.000 1.330 67 V HN 0.988 nan 8.190 nan 0.000 0.607 68 G N 1.244 109.942 108.800 -0.170 0.000 2.740 68 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.208 68 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.208 68 G C 0.508 175.313 174.900 -0.158 0.000 1.148 68 G CA 0.403 45.402 45.100 -0.169 0.000 0.795 68 G HN 0.526 nan 8.290 nan 0.000 0.526 69 H N -0.097 119.057 119.070 0.140 0.000 2.497 69 H HA 0.427 4.983 4.556 0.000 0.000 0.348 69 H C 0.019 175.462 175.328 0.192 0.000 1.335 69 H CA -0.199 55.959 56.048 0.182 0.000 1.395 69 H CB 0.946 30.886 29.762 0.296 0.000 1.658 69 H HN -0.061 nan 8.280 nan 0.000 0.613 70 K N 1.350 121.967 120.400 0.361 0.000 2.164 70 K HA 0.237 4.557 4.320 -0.000 0.000 0.258 70 K C 1.373 178.181 176.600 0.347 0.000 0.951 70 K CA -0.633 55.817 56.287 0.271 0.000 0.844 70 K CB 1.592 34.233 32.500 0.236 0.000 1.099 70 K HN 0.431 nan 8.250 nan 0.000 0.435 71 L N 1.207 122.585 121.223 0.258 0.000 2.450 71 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 71 L C 1.925 178.962 176.870 0.278 0.000 1.149 71 L CA 1.284 56.287 54.840 0.271 0.000 0.816 71 L CB -0.443 41.688 42.059 0.120 0.000 0.932 71 L HN 0.858 nan 8.230 nan 0.000 0.449 72 G N -0.233 108.695 108.800 0.213 0.000 2.394 72 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 72 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 72 G C 1.368 176.320 174.900 0.087 0.000 1.176 72 G CA 0.161 45.349 45.100 0.147 0.000 0.786 72 G HN 0.373 nan 8.290 nan 0.000 0.533 73 E N -0.078 120.140 120.200 0.031 0.000 2.147 73 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 73 E C 1.947 178.366 176.600 -0.301 0.000 1.005 73 E CA 0.927 57.217 56.400 -0.182 0.000 0.810 73 E CB -0.265 29.223 29.700 -0.355 0.000 0.736 73 E HN 0.557 nan 8.360 nan 0.000 0.460 74 F N 0.219 120.165 119.950 -0.006 0.000 2.748 74 F HA 0.107 4.634 4.527 -0.000 0.000 0.299 74 F C 0.951 176.749 175.800 -0.003 0.000 1.154 74 F CA 0.162 58.156 58.000 -0.010 0.000 1.446 74 F CB 0.317 39.319 39.000 0.004 0.000 1.112 74 F HN -0.153 nan 8.300 nan 0.000 0.584 75 A N 1.578 124.475 122.820 0.127 0.000 2.303 75 A HA 0.551 4.871 4.320 -0.000 0.000 0.320 75 A C -2.455 175.140 177.584 0.018 0.000 1.192 75 A CA -1.585 50.496 52.037 0.072 0.000 0.821 75 A CB 0.120 19.164 19.000 0.072 0.000 1.188 75 A HN -0.127 nan 8.150 nan 0.000 0.492 76 P HA 0.162 nan 4.420 nan 0.000 0.287 76 P C 0.782 178.068 177.300 -0.023 0.000 1.294 76 P CA -0.078 63.012 63.100 -0.016 0.000 0.776 76 P CB 1.358 33.049 31.700 -0.016 0.000 0.889 77 T N 1.957 116.501 114.554 -0.017 0.000 2.809 77 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 77 T C 1.002 175.689 174.700 -0.022 0.000 1.039 77 T CA 0.560 62.647 62.100 -0.022 0.000 1.141 77 T CB -0.106 68.760 68.868 -0.004 0.000 0.869 77 T HN 0.320 nan 8.240 nan 0.000 0.437 78 R N 0.771 121.267 120.500 -0.007 0.000 2.608 78 R HA 0.642 4.982 4.340 -0.000 0.000 0.255 78 R C -0.586 175.725 176.300 0.017 0.000 1.086 78 R CA -0.615 55.489 56.100 0.006 0.000 1.125 78 R CB 0.813 31.125 30.300 0.020 0.000 1.193 78 R HN 0.128 nan 8.270 nan 0.000 0.553 79 T N 0.907 115.486 114.554 0.041 0.000 2.856 79 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 79 T C -1.166 173.639 174.700 0.175 0.000 1.008 79 T CA -0.373 61.769 62.100 0.070 0.000 0.997 79 T CB 0.684 69.580 68.868 0.047 0.000 0.992 79 T HN 0.692 nan 8.240 nan 0.000 0.454 80 Y N 2.041 122.331 120.300 -0.017 0.000 3.547 80 Y HA -0.182 4.368 4.550 0.000 0.000 0.227 80 Y C -0.362 175.529 175.900 -0.015 0.000 1.883 80 Y CA -0.503 57.588 58.100 -0.014 0.000 1.750 80 Y CB -1.222 37.230 38.460 -0.013 0.000 1.684 80 Y HN 0.569 nan 8.280 nan 0.000 0.562 81 R N 1.144 121.580 120.500 -0.107 0.000 2.527 81 R HA 0.930 5.270 4.340 -0.000 0.000 0.243 81 R C 0.903 177.069 176.300 -0.222 0.000 1.206 81 R CA -0.173 55.839 56.100 -0.146 0.000 1.134 81 R CB 0.567 30.823 30.300 -0.074 0.000 1.347 81 R HN 0.743 nan 8.270 nan 0.000 0.580 82 G N 0.000 108.700 108.800 -0.167 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925