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 2wrk_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 0.000 174.587 174.600 -0.022 0.000 1.055 4 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 L N 4.808 125.998 121.223 -0.055 0.000 2.878 5 L HA -0.037 4.303 4.340 -0.000 0.000 0.285 5 L C 1.330 178.223 176.870 0.038 0.000 1.090 5 L CA 1.163 55.984 54.840 -0.031 0.000 1.030 5 L CB -0.085 41.954 42.059 -0.034 0.000 1.431 5 L HN 0.755 nan 8.230 nan 0.000 0.456 6 K N 2.987 123.397 120.400 0.017 0.000 2.358 6 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 6 K C 0.071 176.686 176.600 0.025 0.000 1.025 6 K CA 0.108 56.408 56.287 0.022 0.000 1.104 6 K CB 0.440 32.945 32.500 0.009 0.000 0.855 6 K HN 0.239 nan 8.250 nan 0.000 0.531 7 K N 0.893 121.310 120.400 0.029 0.000 2.842 7 K HA 0.479 4.799 4.320 -0.000 0.000 0.176 7 K C -0.705 175.923 176.600 0.047 0.000 1.080 7 K CA 0.220 56.525 56.287 0.028 0.000 0.954 7 K CB 0.900 33.409 32.500 0.015 0.000 1.203 7 K HN 0.456 nan 8.250 nan 0.000 0.611 8 G N -1.149 107.690 108.800 0.064 0.000 2.315 8 G HA2 0.007 3.967 3.960 -0.000 0.000 0.296 8 G HA3 0.007 3.967 3.960 -0.000 0.000 0.296 8 G C -1.042 173.937 174.900 0.131 0.000 1.289 8 G CA -0.386 44.767 45.100 0.088 0.000 0.996 8 G HN 0.076 nan 8.290 nan 0.000 0.487 9 V N 0.775 120.777 119.914 0.146 0.000 3.486 9 V HA 0.212 4.332 4.120 -0.000 0.000 0.335 9 V C 1.100 177.127 176.094 -0.111 0.000 1.506 9 V CA 0.942 63.293 62.300 0.084 0.000 1.206 9 V CB -0.359 31.444 31.823 -0.034 0.000 1.049 9 V HN 1.980 nan 8.190 nan 0.000 0.502 10 F N -0.234 119.709 119.950 -0.011 0.000 2.814 10 F HA -0.233 4.294 4.527 -0.000 0.000 0.217 10 F C 0.173 175.959 175.800 -0.023 0.000 1.050 10 F CA 0.778 58.769 58.000 -0.015 0.000 0.764 10 F CB -1.917 37.078 39.000 -0.008 0.000 0.634 10 F HN 0.133 nan 8.300 nan 0.000 0.772 11 V N 2.537 122.244 119.914 -0.346 0.000 2.403 11 V HA 0.107 4.227 4.120 -0.000 0.000 0.265 11 V C 0.592 176.561 176.094 -0.208 0.000 1.034 11 V CA -0.454 61.642 62.300 -0.340 0.000 1.036 11 V CB -0.165 31.505 31.823 -0.254 0.000 1.032 11 V HN 0.329 nan 8.190 nan 0.000 0.478 12 D N 5.717 125.981 120.400 -0.228 0.000 2.662 12 D HA -0.067 4.573 4.640 -0.000 0.000 0.233 12 D C 1.128 177.252 176.300 -0.294 0.000 1.129 12 D CA 0.625 54.439 54.000 -0.311 0.000 0.851 12 D CB 0.748 41.231 40.800 -0.529 0.000 1.152 12 D HN 0.641 nan 8.370 nan 0.000 0.507 13 D N 1.397 121.670 120.400 -0.210 0.000 2.144 13 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 13 D C 1.630 177.901 176.300 -0.049 0.000 0.984 13 D CA 0.818 54.756 54.000 -0.103 0.000 0.834 13 D CB -0.197 40.577 40.800 -0.044 0.000 0.955 13 D HN 0.737 nan 8.370 nan 0.000 0.465 14 H N -0.146 118.934 119.070 0.017 0.000 2.568 14 H HA -0.014 4.542 4.556 -0.000 0.000 0.285 14 H C 1.585 176.922 175.328 0.015 0.000 1.048 14 H CA 0.035 56.097 56.048 0.023 0.000 1.197 14 H CB 0.132 29.922 29.762 0.046 0.000 1.343 14 H HN 0.153 nan 8.280 nan 0.000 0.614 15 L N -0.135 121.147 121.223 0.098 0.000 2.541 15 L HA 0.008 4.348 4.340 -0.000 0.000 0.187 15 L C 2.160 179.023 176.870 -0.011 0.000 1.098 15 L CA 0.204 55.084 54.840 0.066 0.000 0.846 15 L CB -0.293 41.778 42.059 0.019 0.000 1.151 15 L HN 0.241 nan 8.230 nan 0.000 0.492 16 L N 0.680 121.879 121.223 -0.039 0.000 2.127 16 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 16 L C 2.454 179.302 176.870 -0.037 0.000 1.089 16 L CA 1.516 56.328 54.840 -0.048 0.000 0.757 16 L CB -0.625 41.405 42.059 -0.049 0.000 0.899 16 L HN 0.329 nan 8.230 nan 0.000 0.434 17 E N -0.074 120.118 120.200 -0.014 0.000 2.015 17 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 17 E C 1.907 178.497 176.600 -0.018 0.000 0.991 17 E CA 1.092 57.488 56.400 -0.006 0.000 0.802 17 E CB 0.054 29.765 29.700 0.019 0.000 0.759 17 E HN 0.119 nan 8.360 nan 0.000 0.447 18 K N -0.148 120.247 120.400 -0.008 0.000 2.555 18 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 18 K C 1.364 177.913 176.600 -0.085 0.000 1.032 18 K CA 0.271 56.540 56.287 -0.030 0.000 1.004 18 K CB 0.257 32.754 32.500 -0.005 0.000 0.804 18 K HN 0.050 nan 8.250 nan 0.000 0.496 19 V N -0.452 119.400 119.914 -0.103 0.000 2.788 19 V HA 0.040 4.160 4.120 -0.000 0.000 0.241 19 V C 1.539 177.525 176.094 -0.180 0.000 1.083 19 V CA 0.724 62.907 62.300 -0.195 0.000 1.103 19 V CB 0.050 31.771 31.823 -0.170 0.000 0.800 19 V HN 0.205 nan 8.190 nan 0.000 0.476 20 L N 0.539 121.704 121.223 -0.097 0.000 2.446 20 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 20 L C 2.348 179.190 176.870 -0.048 0.000 1.116 20 L CA 1.092 55.894 54.840 -0.063 0.000 0.844 20 L CB -0.362 41.674 42.059 -0.039 0.000 0.970 20 L HN 0.529 nan 8.230 nan 0.000 0.457 21 E N 0.031 120.201 120.200 -0.049 0.000 2.427 21 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 21 E C 1.428 178.005 176.600 -0.038 0.000 1.028 21 E CA 0.517 56.897 56.400 -0.033 0.000 0.864 21 E CB 0.213 29.897 29.700 -0.026 0.000 0.813 21 E HN 0.303 nan 8.360 nan 0.000 0.514 22 L N 1.174 122.357 121.223 -0.067 0.000 2.965 22 L HA 0.277 4.617 4.340 -0.000 0.000 0.254 22 L C 0.698 177.539 176.870 -0.048 0.000 1.220 22 L CA 0.199 54.999 54.840 -0.066 0.000 1.023 22 L CB -0.018 41.974 42.059 -0.112 0.000 1.355 22 L HN 0.179 nan 8.230 nan 0.000 0.545 23 N N 0.211 118.893 118.700 -0.030 0.000 2.332 23 N HA 0.113 4.853 4.740 -0.000 0.000 0.190 23 N C 0.868 176.391 175.510 0.022 0.000 1.117 23 N CA 0.227 53.288 53.050 0.018 0.000 0.883 23 N CB 0.689 39.176 38.487 0.001 0.000 1.089 23 N HN 0.148 nan 8.380 nan 0.000 0.480 24 A N 0.950 123.774 122.820 0.005 0.000 2.922 24 A HA 0.383 4.703 4.320 -0.000 0.000 0.298 24 A C 0.119 177.709 177.584 0.010 0.000 1.588 24 A CA -0.047 51.993 52.037 0.006 0.000 1.288 24 A CB -0.653 18.346 19.000 -0.000 0.000 1.130 24 A HN 0.371 nan 8.150 nan 0.000 0.557 25 K N 0.421 120.832 120.400 0.017 0.000 3.436 25 K HA -0.134 4.186 4.320 -0.000 0.000 0.260 25 K C 0.731 177.350 176.600 0.030 0.000 1.281 25 K CA 0.366 56.664 56.287 0.018 0.000 0.925 25 K CB -1.885 30.622 32.500 0.011 0.000 1.495 25 K HN 1.755 nan 8.250 nan 0.000 0.528 26 G N 2.220 111.050 108.800 0.050 0.000 2.046 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.245 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.245 26 G C 0.466 175.414 174.900 0.080 0.000 0.738 26 G CA 1.415 46.576 45.100 0.101 0.000 1.089 26 G HN 0.447 nan 8.290 nan 0.000 0.355 27 E N 0.963 121.195 120.200 0.054 0.000 4.211 27 E HA 0.177 4.527 4.350 -0.000 0.000 0.578 27 E C 2.000 178.632 176.600 0.053 0.000 0.293 27 E CA 0.199 56.623 56.400 0.039 0.000 3.768 27 E CB 0.091 29.803 29.700 0.020 0.000 2.346 27 E HN 0.339 nan 8.360 nan 0.000 0.307 28 K N 0.169 120.591 120.400 0.037 0.000 2.845 28 K HA -0.075 4.245 4.320 -0.000 0.000 0.353 28 K C 0.887 177.530 176.600 0.073 0.000 0.888 28 K CA 0.973 57.283 56.287 0.039 0.000 1.020 28 K CB -0.146 32.365 32.500 0.017 0.000 0.787 28 K HN 0.390 nan 8.250 nan 0.000 0.706 29 R N -1.636 118.893 120.500 0.048 0.000 2.333 29 R HA 0.145 4.485 4.340 -0.000 0.000 0.082 29 R C 0.257 176.560 176.300 0.004 0.000 0.528 29 R CA 0.013 56.151 56.100 0.064 0.000 0.877 29 R CB -1.603 28.758 30.300 0.101 0.000 1.050 29 R HN 0.294 nan 8.270 nan 0.000 0.526 30 L N 2.540 123.755 121.223 -0.014 0.000 2.869 30 L HA 0.298 4.638 4.340 -0.000 0.000 0.240 30 L C -0.155 176.663 176.870 -0.086 0.000 1.448 30 L CA 0.135 54.949 54.840 -0.044 0.000 1.158 30 L CB -0.131 41.906 42.059 -0.035 0.000 1.497 30 L HN 0.361 nan 8.230 nan 0.000 0.447 31 I N 2.325 122.838 120.570 -0.095 0.000 2.256 31 I HA 0.079 4.249 4.170 -0.000 0.000 0.294 31 I C 0.044 176.030 176.117 -0.218 0.000 1.127 31 I CA -0.501 60.721 61.300 -0.131 0.000 1.247 31 I CB -0.002 37.934 38.000 -0.105 0.000 1.460 31 I HN 0.267 nan 8.210 nan 0.000 0.511 32 K N 5.820 126.018 120.400 -0.338 0.000 2.228 32 K HA 0.150 4.470 4.320 -0.000 0.000 0.284 32 K C 0.092 176.289 176.600 -0.671 0.000 1.088 32 K CA -0.049 55.819 56.287 -0.699 0.000 0.941 32 K CB 0.643 32.590 32.500 -0.922 0.000 1.158 32 K HN 0.521 nan 8.250 nan 0.000 0.438 33 T N 0.794 115.060 114.554 -0.480 0.000 2.937 33 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 33 T C -0.011 174.544 174.700 -0.241 0.000 1.012 33 T CA -0.584 61.383 62.100 -0.222 0.000 0.997 33 T CB 0.620 69.490 68.868 0.002 0.000 1.136 33 T HN 0.651 nan 8.240 nan 0.000 0.551 34 W N 0.559 121.964 121.300 0.176 0.000 2.661 34 W HA 0.185 4.845 4.660 -0.000 0.000 0.288 34 W C 1.262 177.916 176.519 0.225 0.000 1.014 34 W CA -0.085 57.391 57.345 0.218 0.000 1.396 34 W CB -0.236 29.298 29.460 0.123 0.000 0.963 34 W HN 0.756 nan 8.180 nan 0.000 0.584 35 S N 2.302 118.265 115.700 0.437 0.000 4.085 35 S HA 0.036 4.506 4.470 -0.000 0.000 0.189 35 S C 1.312 176.026 174.600 0.191 0.000 1.392 35 S CA -0.313 58.063 58.200 0.294 0.000 0.972 35 S CB -0.582 62.733 63.200 0.191 0.000 1.482 35 S HN 0.377 nan 8.310 nan 0.000 0.446 36 R N 1.558 122.181 120.500 0.205 0.000 2.293 36 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 36 R C 1.368 177.743 176.300 0.125 0.000 1.091 36 R CA 1.124 57.314 56.100 0.151 0.000 1.004 36 R CB -0.539 29.848 30.300 0.145 0.000 0.865 36 R HN 0.610 nan 8.270 nan 0.000 0.469 37 R N 1.109 121.696 120.500 0.146 0.000 2.313 37 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 37 R C 0.257 176.620 176.300 0.104 0.000 0.958 37 R CA 0.526 56.736 56.100 0.183 0.000 1.047 37 R CB 0.180 30.619 30.300 0.231 0.000 0.955 37 R HN 0.197 nan 8.270 nan 0.000 0.481 38 S N 0.129 115.797 115.700 -0.053 0.000 2.508 38 S HA 0.277 4.747 4.470 -0.000 0.000 0.284 38 S C 0.101 174.531 174.600 -0.283 0.000 1.192 38 S CA -0.846 57.166 58.200 -0.313 0.000 1.070 38 S CB 1.642 64.710 63.200 -0.219 0.000 1.004 38 S HN 0.048 nan 8.310 nan 0.000 0.493 39 T N 3.175 117.438 114.554 -0.485 0.000 2.939 39 T HA 0.068 4.418 4.350 -0.000 0.000 0.319 39 T C 0.552 175.184 174.700 -0.112 0.000 1.082 39 T CA 0.212 62.168 62.100 -0.240 0.000 1.133 39 T CB -0.173 68.544 68.868 -0.252 0.000 1.019 39 T HN 0.588 nan 8.240 nan 0.000 0.548 40 I N 3.627 124.190 120.570 -0.012 0.000 2.517 40 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 40 I C 0.832 176.943 176.117 -0.011 0.000 1.106 40 I CA -0.443 60.873 61.300 0.025 0.000 1.402 40 I CB 0.668 38.735 38.000 0.111 0.000 1.399 40 I HN 0.482 nan 8.210 nan 0.000 0.535 41 V N 6.465 126.365 119.914 -0.023 0.000 2.707 41 V HA -0.069 4.051 4.120 -0.000 0.000 0.291 41 V C -1.856 174.228 176.094 -0.016 0.000 1.002 41 V CA -0.897 61.387 62.300 -0.027 0.000 1.200 41 V CB -0.617 31.195 31.823 -0.018 0.000 0.854 41 V HN 0.684 nan 8.190 nan 0.000 0.462 42 P HA 0.004 nan 4.420 nan 0.000 0.240 42 P C 0.589 177.884 177.300 -0.009 0.000 1.186 42 P CA 1.357 64.449 63.100 -0.012 0.000 0.755 42 P CB 0.151 31.842 31.700 -0.015 0.000 0.870 43 E N -2.661 117.535 120.200 -0.007 0.000 3.863 43 E HA 0.177 4.527 4.350 -0.000 0.000 0.197 43 E C -0.093 176.509 176.600 0.003 0.000 1.299 43 E CA -0.432 55.967 56.400 -0.002 0.000 1.522 43 E CB -0.469 29.233 29.700 0.003 0.000 1.732 43 E HN -0.132 nan 8.360 nan 0.000 0.560 44 M N 3.280 122.901 119.600 0.034 0.000 2.487 44 M HA -0.005 4.475 4.480 -0.000 0.000 0.398 44 M C -0.010 176.303 176.300 0.023 0.000 1.685 44 M CA 0.431 55.798 55.300 0.112 0.000 0.988 44 M CB -0.605 32.106 32.600 0.185 0.000 2.129 44 M HN 0.166 nan 8.290 nan 0.000 0.485 45 V N 1.039 120.886 119.914 -0.113 0.000 3.181 45 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 45 V C 1.054 176.853 176.094 -0.492 0.000 1.173 45 V CA -0.155 61.994 62.300 -0.252 0.000 1.052 45 V CB 1.093 32.805 31.823 -0.184 0.000 1.123 45 V HN 0.975 nan 8.190 nan 0.000 0.454 46 G N 0.126 108.517 108.800 -0.681 0.000 3.246 46 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.227 46 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.227 46 G C 0.435 174.949 174.900 -0.644 0.000 1.291 46 G CA 0.791 45.400 45.100 -0.817 0.000 0.900 46 G HN 1.361 nan 8.290 nan 0.000 0.538 47 H N 3.541 122.433 119.070 -0.298 0.000 3.426 47 H HA 0.207 4.763 4.556 -0.000 0.000 0.218 47 H C 1.329 176.529 175.328 -0.214 0.000 0.938 47 H CA 1.140 57.074 56.048 -0.189 0.000 1.380 47 H CB -1.242 28.439 29.762 -0.136 0.000 1.571 47 H HN 0.711 nan 8.280 nan 0.000 0.524 48 T N 1.417 115.929 114.554 -0.072 0.000 2.908 48 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 48 T C 0.759 175.450 174.700 -0.015 0.000 1.019 48 T CA -0.478 61.605 62.100 -0.029 0.000 1.152 48 T CB 0.427 69.344 68.868 0.082 0.000 0.966 48 T HN 0.363 nan 8.240 nan 0.000 0.540 49 I N 2.355 122.913 120.570 -0.020 0.000 2.406 49 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 49 I C 0.958 177.060 176.117 -0.025 0.000 0.999 49 I CA -1.461 59.820 61.300 -0.032 0.000 1.124 49 I CB 1.668 39.654 38.000 -0.023 0.000 1.289 49 I HN 0.822 nan 8.210 nan 0.000 0.441 50 A N 6.385 129.151 122.820 -0.089 0.000 2.358 50 A HA 0.168 4.488 4.320 -0.000 0.000 0.232 50 A C 0.659 178.255 177.584 0.021 0.000 1.498 50 A CA -0.178 51.814 52.037 -0.074 0.000 1.400 50 A CB -1.132 17.714 19.000 -0.256 0.000 0.852 50 A HN 0.551 nan 8.150 nan 0.000 0.605 51 V N 0.966 120.913 119.914 0.055 0.000 2.703 51 V HA -0.200 3.920 4.120 -0.000 0.000 0.300 51 V C 0.544 176.751 176.094 0.188 0.000 1.063 51 V CA 0.775 63.142 62.300 0.113 0.000 1.240 51 V CB -1.211 30.686 31.823 0.123 0.000 0.845 51 V HN 0.581 nan 8.190 nan 0.000 0.476 52 Y N 6.584 126.913 120.300 0.048 0.000 2.300 52 Y HA 0.438 4.988 4.550 -0.000 0.000 0.328 52 Y C 0.764 176.686 175.900 0.036 0.000 1.270 52 Y CA -1.112 56.967 58.100 -0.036 0.000 1.352 52 Y CB 1.089 39.406 38.460 -0.239 0.000 1.286 52 Y HN 0.847 nan 8.280 nan 0.000 0.536 53 N N 1.850 120.194 118.700 -0.594 0.000 2.697 53 N HA 0.267 5.007 4.740 -0.000 0.000 0.253 53 N C 0.434 175.576 175.510 -0.614 0.000 1.604 53 N CA -0.175 52.630 53.050 -0.408 0.000 0.772 53 N CB 0.670 39.036 38.487 -0.201 0.000 1.267 53 N HN 0.933 nan 8.380 nan 0.000 0.510 54 G N 0.498 108.843 108.800 -0.759 0.000 2.542 54 G HA2 -0.524 3.436 3.960 -0.000 0.000 0.251 54 G HA3 -0.524 3.436 3.960 -0.000 0.000 0.251 54 G C 0.989 175.629 174.900 -0.433 0.000 1.016 54 G CA 1.591 46.455 45.100 -0.393 0.000 0.646 54 G HN 0.714 nan 8.290 nan 0.000 0.553 55 K N 0.480 120.520 120.400 -0.600 0.000 2.253 55 K HA 0.346 4.666 4.320 -0.000 0.000 0.225 55 K C 1.275 177.797 176.600 -0.130 0.000 1.037 55 K CA 1.349 57.487 56.287 -0.249 0.000 0.928 55 K CB -0.057 32.352 32.500 -0.152 0.000 1.057 55 K HN 0.710 nan 8.250 nan 0.000 0.462 56 Q N -0.661 119.022 119.800 -0.195 0.000 2.501 56 Q HA 0.309 4.649 4.340 -0.000 0.000 0.288 56 Q C -1.090 174.939 176.000 0.050 0.000 1.051 56 Q CA -0.939 54.903 55.803 0.065 0.000 0.788 56 Q CB 1.009 29.785 28.738 0.063 0.000 1.469 56 Q HN 0.179 nan 8.270 nan 0.000 0.416 57 H N 1.510 120.726 119.070 0.242 0.000 3.086 57 H HA 0.134 4.690 4.556 -0.000 0.000 0.265 57 H C -0.008 175.342 175.328 0.037 0.000 1.092 57 H CA 0.057 56.167 56.048 0.102 0.000 1.487 57 H CB 0.530 30.273 29.762 -0.030 0.000 1.514 57 H HN 0.457 nan 8.280 nan 0.000 0.497 58 V N 3.711 123.708 119.914 0.138 0.000 2.364 58 V HA 0.157 4.277 4.120 -0.000 0.000 0.252 58 V C -2.142 174.002 176.094 0.083 0.000 1.075 58 V CA -1.958 60.395 62.300 0.088 0.000 1.033 58 V CB 0.186 32.049 31.823 0.066 0.000 1.116 58 V HN 0.437 nan 8.190 nan 0.000 0.488 59 P HA 0.026 nan 4.420 nan 0.000 0.254 59 P C -0.335 177.004 177.300 0.065 0.000 1.186 59 P CA 0.801 63.933 63.100 0.054 0.000 0.868 59 P CB 1.015 32.742 31.700 0.045 0.000 0.856 60 V N 6.196 126.152 119.914 0.070 0.000 2.487 60 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 60 V C 0.003 176.147 176.094 0.083 0.000 1.028 60 V CA -1.056 61.294 62.300 0.083 0.000 0.860 60 V CB 1.236 33.120 31.823 0.101 0.000 0.991 60 V HN 0.316 nan 8.190 nan 0.000 0.427 61 Y N 5.999 126.266 120.300 -0.055 0.000 2.190 61 Y HA 0.299 4.849 4.550 -0.000 0.000 0.405 61 Y C 0.462 176.294 175.900 -0.114 0.000 1.262 61 Y CA 1.101 59.155 58.100 -0.076 0.000 1.867 61 Y CB 0.578 38.985 38.460 -0.088 0.000 1.579 61 Y HN 0.641 nan 8.280 nan 0.000 0.726 62 I N 1.721 121.966 120.570 -0.541 0.000 2.771 62 I HA 0.132 4.302 4.170 -0.000 0.000 0.268 62 I C -0.094 175.785 176.117 -0.396 0.000 1.589 62 I CA 0.090 61.145 61.300 -0.408 0.000 0.838 62 I CB -0.358 37.445 38.000 -0.328 0.000 1.551 62 I HN 0.717 nan 8.210 nan 0.000 0.545 63 T N 0.425 114.938 114.554 -0.067 0.000 3.193 63 T HA 0.094 4.444 4.350 -0.000 0.000 0.407 63 T C 0.962 175.642 174.700 -0.033 0.000 1.146 63 T CA 1.013 63.153 62.100 0.067 0.000 1.085 63 T CB 0.378 69.315 68.868 0.115 0.000 1.424 63 T HN 0.608 nan 8.240 nan 0.000 0.521 64 E N -0.304 119.899 120.200 0.004 0.000 2.127 64 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 64 E C 2.246 178.854 176.600 0.013 0.000 0.964 64 E CA 0.119 56.517 56.400 -0.002 0.000 0.832 64 E CB -0.085 29.619 29.700 0.007 0.000 0.790 64 E HN 0.556 nan 8.360 nan 0.000 0.465 65 N N 1.522 120.236 118.700 0.023 0.000 2.049 65 N HA -0.170 4.570 4.740 -0.000 0.000 0.198 65 N C 1.080 176.657 175.510 0.111 0.000 1.030 65 N CA 1.588 54.671 53.050 0.055 0.000 0.870 65 N CB -0.401 38.114 38.487 0.047 0.000 1.045 65 N HN 0.355 nan 8.380 nan 0.000 0.434 66 M N 1.321 120.977 119.600 0.094 0.000 2.922 66 M HA 0.082 4.562 4.480 -0.000 0.000 0.294 66 M C 0.647 177.056 176.300 0.183 0.000 1.556 66 M CA 0.234 55.677 55.300 0.240 0.000 1.568 66 M CB -0.199 32.414 32.600 0.022 0.000 1.462 66 M HN -0.239 nan 8.290 nan 0.000 0.489 67 V N 3.388 123.398 119.914 0.160 0.000 2.484 67 V HA 0.080 4.200 4.120 -0.000 0.000 0.236 67 V C 2.367 178.471 176.094 0.017 0.000 1.062 67 V CA 2.045 64.379 62.300 0.056 0.000 1.081 67 V CB -0.724 31.110 31.823 0.020 0.000 0.751 67 V HN 0.865 nan 8.190 nan 0.000 0.484 68 G N -0.485 108.263 108.800 -0.087 0.000 2.395 68 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 68 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 68 G C 0.652 175.494 174.900 -0.096 0.000 1.177 68 G CA 0.048 45.068 45.100 -0.134 0.000 0.794 68 G HN 0.560 nan 8.290 nan 0.000 0.532 69 H N 1.326 120.459 119.070 0.106 0.000 3.177 69 H HA -0.000 4.556 4.556 -0.000 0.000 0.313 69 H C 0.318 175.706 175.328 0.099 0.000 0.983 69 H CA 0.545 56.651 56.048 0.098 0.000 1.358 69 H CB 0.474 30.336 29.762 0.166 0.000 1.294 69 H HN 0.113 nan 8.280 nan 0.000 0.587 70 K N 3.975 124.457 120.400 0.138 0.000 2.270 70 K HA 0.064 4.384 4.320 -0.000 0.000 0.276 70 K C 1.803 178.465 176.600 0.104 0.000 1.023 70 K CA -0.463 55.880 56.287 0.093 0.000 0.955 70 K CB 1.040 33.591 32.500 0.085 0.000 0.975 70 K HN 0.492 nan 8.250 nan 0.000 0.471 71 L N 1.549 122.860 121.223 0.147 0.000 2.010 71 L HA -0.305 4.035 4.340 -0.000 0.000 0.219 71 L C 2.262 179.220 176.870 0.147 0.000 1.077 71 L CA 2.135 57.107 54.840 0.221 0.000 0.773 71 L CB -1.001 41.149 42.059 0.152 0.000 0.892 71 L HN 0.954 nan 8.230 nan 0.000 0.436 72 G N -0.305 108.535 108.800 0.068 0.000 2.547 72 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 72 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 72 G C 1.242 176.072 174.900 -0.116 0.000 1.140 72 G CA 0.987 46.096 45.100 0.015 0.000 0.760 72 G HN 0.517 nan 8.290 nan 0.000 0.583 73 E N -0.429 119.593 120.200 -0.296 0.000 2.483 73 E HA -0.119 4.231 4.350 -0.000 0.000 0.205 73 E C 0.173 176.225 176.600 -0.914 0.000 1.075 73 E CA 0.426 56.456 56.400 -0.617 0.000 0.889 73 E CB -0.191 29.030 29.700 -0.799 0.000 0.816 73 E HN 0.611 nan 8.360 nan 0.000 0.567 74 F N -0.435 119.525 119.950 0.018 0.000 2.818 74 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 74 F C 0.171 175.980 175.800 0.016 0.000 1.327 74 F CA -0.536 57.471 58.000 0.011 0.000 1.211 74 F CB 1.175 40.187 39.000 0.020 0.000 1.036 74 F HN -0.171 nan 8.300 nan 0.000 0.510 75 A N 0.932 123.794 122.820 0.068 0.000 3.306 75 A HA 0.386 4.706 4.320 -0.000 0.000 0.236 75 A C -2.726 174.859 177.584 0.002 0.000 1.182 75 A CA -0.859 51.209 52.037 0.052 0.000 1.024 75 A CB -0.274 18.764 19.000 0.065 0.000 1.384 75 A HN -0.010 nan 8.150 nan 0.000 0.751 76 P HA -0.033 nan 4.420 nan 0.000 0.261 76 P C 1.047 178.331 177.300 -0.028 0.000 1.165 76 P CA 1.148 64.234 63.100 -0.023 0.000 0.759 76 P CB 0.586 32.275 31.700 -0.018 0.000 0.772 77 T N 1.233 115.767 114.554 -0.032 0.000 3.009 77 T HA 0.033 4.383 4.350 -0.000 0.000 0.258 77 T C 0.936 175.617 174.700 -0.031 0.000 1.063 77 T CA 0.333 62.409 62.100 -0.041 0.000 1.139 77 T CB 0.071 68.918 68.868 -0.035 0.000 0.890 77 T HN 0.364 nan 8.240 nan 0.000 0.471 78 R N 1.367 121.856 120.500 -0.019 0.000 2.500 78 R HA 0.587 4.927 4.340 -0.000 0.000 0.277 78 R C -0.376 175.930 176.300 0.009 0.000 1.026 78 R CA -0.480 55.617 56.100 -0.004 0.000 1.058 78 R CB 0.797 31.095 30.300 -0.002 0.000 1.078 78 R HN 0.071 nan 8.270 nan 0.000 0.509 79 T N 1.307 115.882 114.554 0.035 0.000 2.902 79 T HA 0.097 4.447 4.350 -0.000 0.000 0.280 79 T C -0.655 174.130 174.700 0.141 0.000 0.992 79 T CA -0.153 61.989 62.100 0.069 0.000 1.015 79 T CB 0.180 69.088 68.868 0.066 0.000 1.044 79 T HN 0.640 nan 8.240 nan 0.000 0.520 80 Y N 1.850 122.146 120.300 -0.007 0.000 3.001 80 Y HA -0.237 4.313 4.550 -0.000 0.000 0.187 80 Y C 0.243 176.139 175.900 -0.006 0.000 1.462 80 Y CA -0.372 57.725 58.100 -0.005 0.000 0.936 80 Y CB -1.127 37.330 38.460 -0.005 0.000 1.337 80 Y HN 0.505 nan 8.280 nan 0.000 0.428 81 R N 1.223 121.635 120.500 -0.147 0.000 2.954 81 R HA 0.783 5.123 4.340 -0.000 0.000 0.276 81 R C 1.103 177.202 176.300 -0.335 0.000 1.218 81 R CA 0.379 56.362 56.100 -0.195 0.000 1.149 81 R CB -0.231 30.013 30.300 -0.094 0.000 1.112 81 R HN 0.832 nan 8.270 nan 0.000 0.577 82 G N 0.000 108.664 108.800 -0.227 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