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 3fic_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 0.000 174.580 174.600 -0.033 0.000 1.055 4 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 5 L N 2.732 123.933 121.223 -0.037 0.000 2.785 5 L HA -0.109 4.231 4.340 -0.000 0.000 0.590 5 L C 0.388 177.297 176.870 0.064 0.000 1.000 5 L CA 0.813 55.677 54.840 0.039 0.000 1.306 5 L CB -0.407 41.748 42.059 0.159 0.000 1.738 5 L HN 0.554 nan 8.230 nan 0.000 0.846 6 K N 1.416 121.842 120.400 0.044 0.000 2.477 6 K HA 0.249 4.569 4.320 -0.000 0.000 0.208 6 K C 0.921 177.541 176.600 0.035 0.000 1.117 6 K CA -0.009 56.300 56.287 0.036 0.000 1.039 6 K CB 0.747 33.260 32.500 0.021 0.000 0.937 6 K HN 0.447 nan 8.250 nan 0.000 0.570 7 K N 0.112 120.537 120.400 0.041 0.000 2.511 7 K HA 0.316 4.636 4.320 -0.000 0.000 0.209 7 K C 0.701 177.329 176.600 0.047 0.000 1.301 7 K CA 0.627 56.936 56.287 0.036 0.000 0.967 7 K CB 1.496 34.013 32.500 0.028 0.000 1.109 7 K HN 0.246 nan 8.250 nan 0.000 0.561 8 G N -1.134 107.710 108.800 0.073 0.000 3.262 8 G HA2 0.475 4.435 3.960 -0.000 0.000 0.229 8 G HA3 0.475 4.435 3.960 -0.000 0.000 0.229 8 G C -0.595 174.384 174.900 0.132 0.000 1.280 8 G CA -0.390 44.765 45.100 0.092 0.000 0.951 8 G HN -0.152 nan 8.290 nan 0.000 0.589 9 V N 0.109 120.119 119.914 0.160 0.000 3.699 9 V HA 0.110 4.230 4.120 -0.000 0.000 0.323 9 V C 0.896 176.948 176.094 -0.070 0.000 1.574 9 V CA 0.435 62.803 62.300 0.114 0.000 1.240 9 V CB -0.806 30.991 31.823 -0.043 0.000 1.014 9 V HN 1.246 nan 8.190 nan 0.000 0.469 10 F N -0.392 119.564 119.950 0.011 0.000 3.123 10 F HA -0.290 4.237 4.527 -0.000 0.000 0.277 10 F C 0.430 176.237 175.800 0.011 0.000 0.874 10 F CA 0.924 58.933 58.000 0.015 0.000 0.902 10 F CB -2.001 37.013 39.000 0.022 0.000 1.151 10 F HN 0.191 nan 8.300 nan 0.000 0.492 11 V N 3.601 123.259 119.914 -0.427 0.000 2.393 11 V HA 0.077 4.197 4.120 -0.000 0.000 0.257 11 V C 0.648 176.632 176.094 -0.183 0.000 1.040 11 V CA -0.415 61.662 62.300 -0.372 0.000 1.097 11 V CB -0.771 30.856 31.823 -0.326 0.000 1.101 11 V HN 0.325 nan 8.190 nan 0.000 0.479 12 D N 5.118 125.431 120.400 -0.144 0.000 2.694 12 D HA -0.097 4.543 4.640 -0.000 0.000 0.223 12 D C 1.035 177.206 176.300 -0.214 0.000 1.158 12 D CA 0.751 54.661 54.000 -0.150 0.000 0.859 12 D CB 0.636 41.283 40.800 -0.255 0.000 1.210 12 D HN 0.633 nan 8.370 nan 0.000 0.506 13 D N 0.269 120.608 120.400 -0.102 0.000 2.162 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 13 D C 1.564 177.837 176.300 -0.046 0.000 0.967 13 D CA 0.721 54.694 54.000 -0.046 0.000 0.840 13 D CB -0.124 40.701 40.800 0.042 0.000 0.972 13 D HN 0.604 nan 8.370 nan 0.000 0.482 14 H N 0.312 119.384 119.070 0.002 0.000 2.570 14 H HA -0.001 4.555 4.556 -0.000 0.000 0.280 14 H C 1.614 176.941 175.328 -0.003 0.000 1.038 14 H CA 0.176 56.225 56.048 0.003 0.000 1.186 14 H CB 0.014 29.786 29.762 0.016 0.000 1.339 14 H HN 0.137 nan 8.280 nan 0.000 0.615 15 L N 0.009 121.112 121.223 -0.201 0.000 2.370 15 L HA -0.012 4.328 4.340 -0.000 0.000 0.191 15 L C 2.457 179.264 176.870 -0.105 0.000 1.203 15 L CA 0.201 54.947 54.840 -0.156 0.000 0.825 15 L CB -1.026 40.911 42.059 -0.204 0.000 1.048 15 L HN 0.204 nan 8.230 nan 0.000 0.487 16 L N 0.651 121.811 121.223 -0.106 0.000 2.021 16 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 16 L C 2.556 179.388 176.870 -0.065 0.000 1.074 16 L CA 1.780 56.571 54.840 -0.082 0.000 0.760 16 L CB -1.034 40.983 42.059 -0.071 0.000 0.889 16 L HN 0.407 nan 8.230 nan 0.000 0.433 17 E N -0.025 120.149 120.200 -0.044 0.000 2.086 17 E HA -0.343 4.007 4.350 -0.000 0.000 0.205 17 E C 2.070 178.650 176.600 -0.034 0.000 1.027 17 E CA 1.958 58.345 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 0.212 nan 8.360 nan 0.000 0.456 18 K N -0.434 119.944 120.400 -0.036 0.000 2.366 18 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 18 K C 1.588 178.124 176.600 -0.105 0.000 1.044 18 K CA 0.429 56.685 56.287 -0.052 0.000 0.973 18 K CB 0.358 32.839 32.500 -0.030 0.000 0.767 18 K HN 0.065 nan 8.250 nan 0.000 0.475 19 V N 0.197 120.038 119.914 -0.122 0.000 2.575 19 V HA -0.059 4.060 4.120 -0.000 0.000 0.242 19 V C 1.911 177.912 176.094 -0.157 0.000 1.045 19 V CA 0.916 63.102 62.300 -0.190 0.000 1.065 19 V CB -0.237 31.489 31.823 -0.161 0.000 0.717 19 V HN 0.166 nan 8.190 nan 0.000 0.467 20 L N 0.792 121.958 121.223 -0.095 0.000 2.027 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 20 L C 2.659 179.494 176.870 -0.058 0.000 1.074 20 L CA 2.184 56.986 54.840 -0.064 0.000 0.745 20 L CB -0.778 41.255 42.059 -0.045 0.000 0.898 20 L HN 0.532 nan 8.230 nan 0.000 0.433 21 E N 0.240 120.405 120.200 -0.058 0.000 2.204 21 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 21 E C 2.237 178.803 176.600 -0.057 0.000 0.990 21 E CA 0.885 57.257 56.400 -0.046 0.000 0.821 21 E CB -0.177 29.500 29.700 -0.038 0.000 0.750 21 E HN 0.295 nan 8.360 nan 0.000 0.477 22 L N 1.863 123.029 121.223 -0.094 0.000 2.217 22 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 22 L C 1.904 178.723 176.870 -0.085 0.000 1.107 22 L CA 1.728 56.499 54.840 -0.116 0.000 0.783 22 L CB -1.266 40.658 42.059 -0.226 0.000 0.919 22 L HN 0.290 nan 8.230 nan 0.000 0.442 23 N N 1.147 119.802 118.700 -0.076 0.000 2.430 23 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 23 N C 0.802 176.307 175.510 -0.008 0.000 1.032 23 N CA 0.793 53.829 53.050 -0.023 0.000 0.893 23 N CB -0.110 38.364 38.487 -0.021 0.000 0.957 23 N HN 0.285 nan 8.380 nan 0.000 0.442 24 A N 0.889 123.698 122.820 -0.018 0.000 2.535 24 A HA 0.111 4.431 4.320 -0.000 0.000 0.290 24 A C 0.637 178.220 177.584 -0.002 0.000 1.270 24 A CA 0.133 52.164 52.037 -0.010 0.000 0.937 24 A CB -0.717 18.274 19.000 -0.014 0.000 1.096 24 A HN 0.502 nan 8.150 nan 0.000 0.534 25 K N 0.874 121.276 120.400 0.004 0.000 3.548 25 K HA -0.226 4.094 4.320 -0.000 0.000 0.310 25 K C 0.729 177.340 176.600 0.018 0.000 1.282 25 K CA 1.113 57.405 56.287 0.008 0.000 1.008 25 K CB -2.077 30.425 32.500 0.005 0.000 1.265 25 K HN 2.408 nan 8.250 nan 0.000 0.430 26 G N 1.216 110.031 108.800 0.026 0.000 2.920 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.210 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.210 26 G C -0.115 174.812 174.900 0.045 0.000 0.806 26 G CA 0.623 45.756 45.100 0.056 0.000 0.853 26 G HN 0.269 nan 8.290 nan 0.000 0.333 27 E N 1.587 121.810 120.200 0.038 0.000 3.432 27 E HA 0.515 4.865 4.350 -0.000 0.000 0.385 27 E C 1.743 178.367 176.600 0.040 0.000 0.439 27 E CA -0.290 56.126 56.400 0.026 0.000 2.317 27 E CB 0.064 29.768 29.700 0.007 0.000 2.175 27 E HN 0.431 nan 8.360 nan 0.000 0.450 28 K N 0.473 120.888 120.400 0.025 0.000 3.065 28 K HA 0.113 4.433 4.320 -0.000 0.000 0.355 28 K C 1.059 177.690 176.600 0.052 0.000 1.026 28 K CA 0.604 56.909 56.287 0.030 0.000 1.177 28 K CB -0.126 32.382 32.500 0.013 0.000 1.076 28 K HN 0.381 nan 8.250 nan 0.000 0.456 29 R N -1.305 119.216 120.500 0.035 0.000 2.517 29 R HA 0.194 4.534 4.340 -0.000 0.000 0.076 29 R C 0.431 176.733 176.300 0.003 0.000 0.836 29 R CA -0.259 55.870 56.100 0.049 0.000 2.702 29 R CB -1.036 29.329 30.300 0.108 0.000 1.407 29 R HN 0.267 nan 8.270 nan 0.000 0.512 30 L N 3.267 124.490 121.223 -0.000 0.000 2.806 30 L HA 0.063 4.403 4.340 -0.000 0.000 0.282 30 L C -0.512 176.334 176.870 -0.041 0.000 1.166 30 L CA 0.941 55.771 54.840 -0.017 0.000 0.969 30 L CB 0.072 42.125 42.059 -0.011 0.000 1.304 30 L HN 0.500 nan 8.230 nan 0.000 0.474 31 I N 5.485 126.018 120.570 -0.062 0.000 2.627 31 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 31 I C -0.988 175.050 176.117 -0.133 0.000 1.202 31 I CA -0.748 60.501 61.300 -0.085 0.000 1.050 31 I CB 1.135 39.085 38.000 -0.082 0.000 1.264 31 I HN 0.577 nan 8.210 nan 0.000 0.429 32 K N 4.444 124.729 120.400 -0.193 0.000 2.106 32 K HA 0.761 5.081 4.320 -0.000 0.000 0.246 32 K C -0.499 175.902 176.600 -0.331 0.000 0.987 32 K CA -0.612 55.437 56.287 -0.396 0.000 0.904 32 K CB 1.939 34.039 32.500 -0.668 0.000 1.071 32 K HN 0.591 nan 8.250 nan 0.000 0.453 33 T N -1.011 113.240 114.554 -0.505 0.000 2.686 33 T HA 0.277 4.627 4.350 -0.000 0.000 0.308 33 T C -1.387 173.221 174.700 -0.154 0.000 1.667 33 T CA -0.692 61.326 62.100 -0.138 0.000 0.987 33 T CB 0.631 69.532 68.868 0.055 0.000 1.652 33 T HN 0.731 nan 8.240 nan 0.000 0.496 34 W N 1.739 123.127 121.300 0.146 0.000 2.653 34 W HA 0.224 4.884 4.660 -0.000 0.000 0.391 34 W C 1.146 177.772 176.519 0.178 0.000 0.962 34 W CA -0.174 57.289 57.345 0.197 0.000 1.900 34 W CB 0.364 29.892 29.460 0.113 0.000 1.176 34 W HN 0.772 nan 8.180 nan 0.000 0.582 35 S N 0.362 116.257 115.700 0.325 0.000 2.699 35 S HA 0.030 4.500 4.470 -0.000 0.000 0.251 35 S C 1.412 176.114 174.600 0.169 0.000 1.179 35 S CA -0.512 57.819 58.200 0.219 0.000 1.200 35 S CB -0.532 62.731 63.200 0.106 0.000 0.848 35 S HN 0.390 nan 8.310 nan 0.000 0.472 36 R N 1.519 122.139 120.500 0.200 0.000 2.355 36 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 36 R C 1.531 177.939 176.300 0.179 0.000 1.107 36 R CA 1.234 57.440 56.100 0.176 0.000 1.021 36 R CB -0.646 29.760 30.300 0.177 0.000 0.852 36 R HN 0.614 nan 8.270 nan 0.000 0.475 37 R N 0.632 121.246 120.500 0.190 0.000 2.300 37 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 37 R C 0.597 177.053 176.300 0.262 0.000 0.920 37 R CA 0.402 56.638 56.100 0.227 0.000 1.046 37 R CB 0.229 30.659 30.300 0.217 0.000 0.984 37 R HN 0.245 nan 8.270 nan 0.000 0.493 38 S N -0.567 115.202 115.700 0.114 0.000 2.738 38 S HA 0.460 4.930 4.470 -0.000 0.000 0.284 38 S C 0.049 174.557 174.600 -0.154 0.000 1.146 38 S CA -0.708 57.439 58.200 -0.088 0.000 0.997 38 S CB 1.541 64.664 63.200 -0.129 0.000 1.081 38 S HN 0.068 nan 8.310 nan 0.000 0.553 39 T N 0.774 115.101 114.554 -0.378 0.000 2.944 39 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 39 T C -0.035 174.590 174.700 -0.124 0.000 1.010 39 T CA -0.608 61.349 62.100 -0.239 0.000 1.025 39 T CB 0.445 69.085 68.868 -0.380 0.000 1.079 39 T HN 0.546 nan 8.240 nan 0.000 0.516 40 I N 1.945 122.490 120.570 -0.043 0.000 2.371 40 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 40 I C -0.281 175.800 176.117 -0.059 0.000 1.028 40 I CA -0.630 60.648 61.300 -0.037 0.000 1.345 40 I CB 1.022 39.031 38.000 0.015 0.000 1.407 40 I HN 0.189 nan 8.210 nan 0.000 0.501 41 V N 8.167 128.042 119.914 -0.066 0.000 2.439 41 V HA 0.268 4.388 4.120 -0.000 0.000 0.282 41 V C -2.125 173.944 176.094 -0.041 0.000 1.039 41 V CA -1.920 60.344 62.300 -0.059 0.000 0.913 41 V CB 1.176 32.962 31.823 -0.063 0.000 0.983 41 V HN 0.591 nan 8.190 nan 0.000 0.460 42 P HA 0.035 nan 4.420 nan 0.000 0.265 42 P C 0.657 177.943 177.300 -0.023 0.000 1.187 42 P CA 0.529 63.612 63.100 -0.027 0.000 0.766 42 P CB 0.313 31.999 31.700 -0.023 0.000 0.820 43 E N 1.445 121.629 120.200 -0.028 0.000 4.155 43 E HA -0.234 4.116 4.350 -0.000 0.000 0.367 43 E C 0.102 176.693 176.600 -0.015 0.000 0.631 43 E CA 0.562 56.948 56.400 -0.024 0.000 1.351 43 E CB -1.187 28.509 29.700 -0.006 0.000 1.759 43 E HN 0.221 nan 8.360 nan 0.000 0.401 44 M N 1.139 120.733 119.600 -0.010 0.000 2.639 44 M HA 0.151 4.631 4.480 -0.000 0.000 0.220 44 M C 0.590 176.829 176.300 -0.101 0.000 1.155 44 M CA 0.435 55.770 55.300 0.058 0.000 1.003 44 M CB -0.059 32.552 32.600 0.019 0.000 1.725 44 M HN 0.255 nan 8.290 nan 0.000 0.489 45 V N -1.845 117.943 119.914 -0.211 0.000 2.924 45 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 45 V C 1.298 177.054 176.094 -0.563 0.000 1.073 45 V CA 0.123 62.222 62.300 -0.335 0.000 1.098 45 V CB 0.351 32.053 31.823 -0.203 0.000 1.000 45 V HN 0.717 nan 8.190 nan 0.000 0.484 46 G N 2.251 110.625 108.800 -0.710 0.000 2.225 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 46 G C 0.216 174.778 174.900 -0.562 0.000 0.988 46 G CA 0.457 45.169 45.100 -0.647 0.000 0.625 46 G HN 1.210 nan 8.290 nan 0.000 0.527 47 H N 2.279 121.154 119.070 -0.324 0.000 2.652 47 H HA 0.389 4.945 4.556 -0.000 0.000 0.233 47 H C 1.076 176.259 175.328 -0.242 0.000 1.762 47 H CA 0.423 56.338 56.048 -0.222 0.000 1.285 47 H CB -0.602 29.062 29.762 -0.164 0.000 1.668 47 H HN 0.505 nan 8.280 nan 0.000 0.550 48 T N 0.230 114.694 114.554 -0.150 0.000 2.778 48 T HA 0.109 4.459 4.350 -0.000 0.000 0.282 48 T C 0.481 175.144 174.700 -0.062 0.000 0.983 48 T CA -0.362 61.673 62.100 -0.107 0.000 1.193 48 T CB -0.477 68.392 68.868 0.002 0.000 0.938 48 T HN 0.191 nan 8.240 nan 0.000 0.523 49 I N 2.939 123.462 120.570 -0.079 0.000 2.371 49 I HA 0.502 4.672 4.170 -0.000 0.000 0.282 49 I C 0.690 176.770 176.117 -0.061 0.000 1.031 49 I CA -1.182 60.073 61.300 -0.074 0.000 1.180 49 I CB 0.662 38.613 38.000 -0.081 0.000 1.336 49 I HN 0.836 nan 8.210 nan 0.000 0.467 50 A N 6.092 128.872 122.820 -0.067 0.000 2.522 50 A HA 0.477 4.797 4.320 -0.000 0.000 0.256 50 A C 0.208 177.768 177.584 -0.039 0.000 1.086 50 A CA 0.010 52.026 52.037 -0.035 0.000 0.763 50 A CB -0.138 18.836 19.000 -0.042 0.000 1.024 50 A HN 0.527 nan 8.150 nan 0.000 0.502 51 V N 3.328 123.273 119.914 0.052 0.000 2.612 51 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 51 V C -0.087 176.133 176.094 0.211 0.000 1.046 51 V CA -0.604 61.757 62.300 0.102 0.000 0.946 51 V CB 1.348 33.228 31.823 0.096 0.000 1.003 51 V HN 0.790 nan 8.190 nan 0.000 0.459 52 Y N 3.864 124.194 120.300 0.051 0.000 2.316 52 Y HA 0.322 4.872 4.550 0.000 0.000 0.324 52 Y C 1.320 177.197 175.900 -0.037 0.000 1.267 52 Y CA -0.514 57.500 58.100 -0.143 0.000 1.311 52 Y CB 1.233 39.478 38.460 -0.358 0.000 1.267 52 Y HN 0.774 nan 8.280 nan 0.000 0.516 53 N N 0.861 119.242 118.700 -0.532 0.000 2.067 53 N HA 0.200 4.940 4.740 -0.000 0.000 0.227 53 N C 0.840 176.112 175.510 -0.398 0.000 1.348 53 N CA 0.667 53.535 53.050 -0.305 0.000 0.879 53 N CB 1.511 39.865 38.487 -0.220 0.000 1.109 53 N HN 0.877 nan 8.380 nan 0.000 0.501 54 G N 1.091 109.321 108.800 -0.950 0.000 2.284 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.201 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.201 54 G C 0.842 175.444 174.900 -0.497 0.000 0.998 54 G CA 0.513 45.321 45.100 -0.487 0.000 0.651 54 G HN 0.404 nan 8.290 nan 0.000 0.489 55 K N 0.330 120.341 120.400 -0.649 0.000 2.309 55 K HA 0.428 4.748 4.320 -0.000 0.000 0.210 55 K C 1.201 177.616 176.600 -0.308 0.000 1.114 55 K CA 1.544 57.638 56.287 -0.322 0.000 0.912 55 K CB 0.079 32.458 32.500 -0.201 0.000 1.198 55 K HN 0.697 nan 8.250 nan 0.000 0.471 56 Q N -1.740 117.792 119.800 -0.448 0.000 2.878 56 Q HA 0.321 4.661 4.340 -0.000 0.000 0.341 56 Q C -1.154 174.646 176.000 -0.333 0.000 0.824 56 Q CA -1.020 54.633 55.803 -0.251 0.000 0.811 56 Q CB 0.998 29.686 28.738 -0.082 0.000 1.364 56 Q HN 0.022 nan 8.270 nan 0.000 0.514 57 H N 1.093 120.182 119.070 0.032 0.000 2.581 57 H HA 0.331 4.887 4.556 -0.000 0.000 0.308 57 H C -0.390 174.919 175.328 -0.031 0.000 1.040 57 H CA -0.423 55.615 56.048 -0.017 0.000 1.231 57 H CB 1.651 31.366 29.762 -0.078 0.000 1.396 57 H HN 0.516 nan 8.280 nan 0.000 0.467 58 V N 2.895 122.853 119.914 0.073 0.000 2.421 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 58 V C -2.098 174.027 176.094 0.052 0.000 1.031 58 V CA -1.759 60.570 62.300 0.048 0.000 1.032 58 V CB 0.444 32.291 31.823 0.041 0.000 1.009 58 V HN 0.510 nan 8.190 nan 0.000 0.477 59 P HA 0.074 nan 4.420 nan 0.000 0.252 59 P C -0.151 177.175 177.300 0.043 0.000 1.635 59 P CA 0.440 63.562 63.100 0.035 0.000 1.206 59 P CB 0.742 32.463 31.700 0.035 0.000 1.911 60 V N 5.435 125.369 119.914 0.033 0.000 2.406 60 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 60 V C 0.086 176.193 176.094 0.021 0.000 1.043 60 V CA -0.850 61.470 62.300 0.034 0.000 0.915 60 V CB 0.249 32.079 31.823 0.012 0.000 0.988 60 V HN 0.289 nan 8.190 nan 0.000 0.466 61 Y N 6.688 126.942 120.300 -0.078 0.000 2.223 61 Y HA 0.471 5.021 4.550 -0.000 0.000 0.352 61 Y C -0.041 175.763 175.900 -0.159 0.000 1.293 61 Y CA 0.067 58.114 58.100 -0.089 0.000 1.601 61 Y CB 1.016 39.437 38.460 -0.066 0.000 1.407 61 Y HN 0.646 nan 8.280 nan 0.000 0.639 62 I N 2.052 122.309 120.570 -0.522 0.000 2.627 62 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 62 I C -1.400 174.502 176.117 -0.358 0.000 1.202 62 I CA 0.142 61.216 61.300 -0.377 0.000 1.050 62 I CB 1.762 39.551 38.000 -0.352 0.000 1.264 62 I HN 0.643 nan 8.210 nan 0.000 0.429 63 T N 4.699 119.203 114.554 -0.083 0.000 2.916 63 T HA 0.334 4.684 4.350 -0.000 0.000 0.305 63 T C 0.855 175.570 174.700 0.026 0.000 1.119 63 T CA 0.169 62.277 62.100 0.012 0.000 1.008 63 T CB 1.269 70.276 68.868 0.231 0.000 1.129 63 T HN 0.785 nan 8.240 nan 0.000 0.480 64 E N 2.736 122.946 120.200 0.016 0.000 2.277 64 E HA -0.395 3.955 4.350 -0.000 0.000 0.216 64 E C 1.119 177.757 176.600 0.063 0.000 1.068 64 E CA 2.508 58.924 56.400 0.026 0.000 0.866 64 E CB -0.582 29.129 29.700 0.019 0.000 0.749 64 E HN 0.661 nan 8.360 nan 0.000 0.465 65 N N 1.372 120.123 118.700 0.086 0.000 2.091 65 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 65 N C 0.957 176.581 175.510 0.189 0.000 1.021 65 N CA 2.086 55.206 53.050 0.118 0.000 0.862 65 N CB -0.416 38.144 38.487 0.121 0.000 1.018 65 N HN 0.551 nan 8.380 nan 0.000 0.429 66 M N -1.210 118.523 119.600 0.221 0.000 2.149 66 M HA 0.509 4.989 4.480 -0.000 0.000 0.342 66 M C -0.595 175.844 176.300 0.231 0.000 1.068 66 M CA -0.389 55.156 55.300 0.407 0.000 0.991 66 M CB 2.056 34.928 32.600 0.453 0.000 1.596 66 M HN -0.201 nan 8.290 nan 0.000 0.439 67 V N 2.668 122.693 119.914 0.186 0.000 4.397 67 V HA 0.200 4.320 4.120 -0.000 0.000 0.158 67 V C 1.719 177.796 176.094 -0.028 0.000 1.309 67 V CA 0.858 63.183 62.300 0.041 0.000 1.184 67 V CB -0.171 31.650 31.823 -0.003 0.000 1.330 67 V HN 0.991 nan 8.190 nan 0.000 0.607 68 G N 1.277 109.977 108.800 -0.167 0.000 2.740 68 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 68 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 68 G C 0.509 175.313 174.900 -0.161 0.000 1.148 68 G CA 0.429 45.427 45.100 -0.170 0.000 0.795 68 G HN 0.529 nan 8.290 nan 0.000 0.526 69 H N -0.126 119.028 119.070 0.140 0.000 2.497 69 H HA 0.430 4.986 4.556 0.000 0.000 0.348 69 H C 0.015 175.459 175.328 0.193 0.000 1.335 69 H CA -0.208 55.950 56.048 0.184 0.000 1.395 69 H CB 0.957 30.898 29.762 0.299 0.000 1.658 69 H HN -0.060 nan 8.280 nan 0.000 0.613 70 K N 1.340 121.959 120.400 0.365 0.000 2.164 70 K HA 0.238 4.558 4.320 -0.000 0.000 0.258 70 K C 1.374 178.184 176.600 0.350 0.000 0.951 70 K CA -0.636 55.815 56.287 0.273 0.000 0.844 70 K CB 1.600 34.244 32.500 0.239 0.000 1.099 70 K HN 0.430 nan 8.250 nan 0.000 0.435 71 L N 1.193 122.570 121.223 0.256 0.000 2.450 71 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 71 L C 1.933 178.970 176.870 0.279 0.000 1.149 71 L CA 1.300 56.298 54.840 0.264 0.000 0.816 71 L CB -0.442 41.686 42.059 0.115 0.000 0.932 71 L HN 0.860 nan 8.230 nan 0.000 0.449 72 G N -0.233 108.697 108.800 0.216 0.000 2.394 72 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 72 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 72 G C 1.370 176.326 174.900 0.095 0.000 1.176 72 G CA 0.172 45.363 45.100 0.152 0.000 0.786 72 G HN 0.374 nan 8.290 nan 0.000 0.533 73 E N -0.082 120.144 120.200 0.042 0.000 2.147 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 73 E C 1.968 178.400 176.600 -0.280 0.000 1.005 73 E CA 0.936 57.234 56.400 -0.169 0.000 0.810 73 E CB -0.266 29.231 29.700 -0.338 0.000 0.736 73 E HN 0.558 nan 8.360 nan 0.000 0.460 74 F N 0.253 120.200 119.950 -0.006 0.000 2.661 74 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 74 F C 0.978 176.777 175.800 -0.003 0.000 1.137 74 F CA 0.178 58.172 58.000 -0.010 0.000 1.454 74 F CB 0.300 39.302 39.000 0.004 0.000 1.103 74 F HN -0.151 nan 8.300 nan 0.000 0.577 75 A N 1.550 124.450 122.820 0.133 0.000 2.288 75 A HA 0.547 4.867 4.320 -0.000 0.000 0.320 75 A C -2.447 175.149 177.584 0.020 0.000 1.217 75 A CA -1.583 50.499 52.037 0.074 0.000 0.840 75 A CB 0.098 19.141 19.000 0.073 0.000 1.179 75 A HN -0.127 nan 8.150 nan 0.000 0.504 76 P HA 0.162 nan 4.420 nan 0.000 0.287 76 P C 0.786 178.072 177.300 -0.023 0.000 1.294 76 P CA -0.088 63.003 63.100 -0.016 0.000 0.776 76 P CB 1.350 33.041 31.700 -0.016 0.000 0.889 77 T N 2.016 116.560 114.554 -0.018 0.000 2.809 77 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 77 T C 1.004 175.691 174.700 -0.022 0.000 1.039 77 T CA 0.587 62.673 62.100 -0.022 0.000 1.141 77 T CB -0.123 68.743 68.868 -0.004 0.000 0.869 77 T HN 0.323 nan 8.240 nan 0.000 0.437 78 R N 0.752 121.248 120.500 -0.007 0.000 2.608 78 R HA 0.643 4.983 4.340 -0.000 0.000 0.255 78 R C -0.578 175.732 176.300 0.017 0.000 1.086 78 R CA -0.620 55.484 56.100 0.006 0.000 1.125 78 R CB 0.788 31.100 30.300 0.020 0.000 1.193 78 R HN 0.128 nan 8.270 nan 0.000 0.553 79 T N 0.882 115.461 114.554 0.041 0.000 2.856 79 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 79 T C -1.181 173.625 174.700 0.176 0.000 1.008 79 T CA -0.373 61.769 62.100 0.070 0.000 0.997 79 T CB 0.686 69.583 68.868 0.048 0.000 0.992 79 T HN 0.691 nan 8.240 nan 0.000 0.454 80 Y N 2.057 122.346 120.300 -0.017 0.000 3.547 80 Y HA -0.182 4.368 4.550 -0.000 0.000 0.227 80 Y C -0.361 175.530 175.900 -0.015 0.000 1.883 80 Y CA -0.500 57.592 58.100 -0.014 0.000 1.750 80 Y CB -1.217 37.235 38.460 -0.013 0.000 1.684 80 Y HN 0.568 nan 8.280 nan 0.000 0.562 81 R N 1.145 121.579 120.500 -0.109 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 -0.224 0.000 1.206 81 R CA -0.179 55.833 56.100 -0.147 0.000 1.134 81 R CB 0.554 30.808 30.300 -0.075 0.000 1.347 81 R HN 0.744 nan 8.270 nan 0.000 0.580 82 G N 0.000 108.699 108.800 -0.168 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