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 1yo3_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSVVKNVDMT EEMQIDAIDC ANQALQKYNV EKDIAAHIKK EFDRKYDPTW DATA SEQUENCE HCVVGRNFGS YVTHETKNFI YFYIGQVAIL LFKSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.930 174.900 0.049 0.000 0.946 -1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 0 S N -0.527 115.202 115.700 0.049 0.000 3.608 0 S HA -0.134 4.336 4.470 0.000 0.000 0.382 0 S C -0.176 174.486 174.600 0.103 0.000 0.945 0 S CA 0.815 59.050 58.200 0.059 0.000 1.256 0 S CB -1.408 61.791 63.200 -0.002 0.000 0.913 0 S HN 1.208 nan 8.310 nan 0.000 0.518 1 V N 1.378 121.362 119.914 0.117 0.000 2.638 1 V HA 0.589 4.709 4.120 0.000 0.000 0.306 1 V C 0.115 176.332 176.094 0.204 0.000 1.052 1 V CA -0.765 61.627 62.300 0.155 0.000 0.885 1 V CB 2.331 34.222 31.823 0.112 0.000 0.999 1 V HN 0.268 nan 8.190 nan 0.000 0.424 2 V N 5.488 125.596 119.914 0.322 0.000 2.417 2 V HA 0.670 4.790 4.120 0.000 0.000 0.291 2 V C -0.182 176.162 176.094 0.417 0.000 1.024 2 V CA -0.610 61.905 62.300 0.358 0.000 0.861 2 V CB 1.651 33.748 31.823 0.457 0.000 0.985 2 V HN 1.023 nan 8.190 nan 0.000 0.436 3 K N 2.989 123.573 120.400 0.306 0.000 2.536 3 K HA 0.480 4.800 4.320 0.000 0.000 0.269 3 K C -0.800 175.941 176.600 0.234 0.000 0.965 3 K CA -0.837 55.657 56.287 0.346 0.000 0.860 3 K CB 2.096 34.731 32.500 0.224 0.000 1.423 3 K HN 0.483 nan 8.250 nan 0.000 0.438 4 N N 0.866 119.724 118.700 0.263 0.000 2.444 4 N HA -0.029 4.711 4.740 0.000 0.000 0.255 4 N C 1.300 176.877 175.510 0.112 0.000 1.255 4 N CA 0.140 53.277 53.050 0.145 0.000 0.933 4 N CB 1.292 39.883 38.487 0.173 0.000 1.143 4 N HN 0.574 nan 8.380 nan 0.000 0.453 5 V N -0.226 119.730 119.914 0.070 0.000 2.546 5 V HA -0.176 3.944 4.120 0.000 0.000 0.254 5 V C 1.086 177.217 176.094 0.061 0.000 1.076 5 V CA 1.685 64.019 62.300 0.056 0.000 1.087 5 V CB -0.438 31.407 31.823 0.037 0.000 0.674 5 V HN 0.579 nan 8.190 nan 0.000 0.470 6 D N -0.143 120.303 120.400 0.076 0.000 2.355 6 D HA 0.107 4.747 4.640 0.000 0.000 0.218 6 D C 1.149 177.499 176.300 0.085 0.000 1.004 6 D CA 0.560 54.605 54.000 0.075 0.000 0.880 6 D CB -0.002 40.846 40.800 0.079 0.000 0.911 6 D HN 0.536 nan 8.370 nan 0.000 0.528 7 M N 1.637 121.302 119.600 0.108 0.000 3.237 7 M HA 0.071 4.551 4.480 0.000 0.000 0.266 7 M C 0.241 176.568 176.300 0.046 0.000 1.456 7 M CA -0.109 55.251 55.300 0.100 0.000 1.593 7 M CB -0.279 32.413 32.600 0.153 0.000 1.129 7 M HN -0.296 nan 8.290 nan 0.000 0.547 8 T N 0.637 115.200 114.554 0.016 0.000 2.734 8 T HA 0.008 4.358 4.350 0.000 0.000 0.314 8 T C 1.150 175.848 174.700 -0.003 0.000 1.057 8 T CA 0.272 62.377 62.100 0.007 0.000 1.047 8 T CB 0.768 69.636 68.868 0.001 0.000 0.991 8 T HN 0.782 nan 8.240 nan 0.000 0.540 9 E N 1.106 121.307 120.200 0.002 0.000 2.070 9 E HA -0.169 4.181 4.350 0.000 0.000 0.197 9 E C 1.876 178.473 176.600 -0.006 0.000 1.004 9 E CA 2.148 58.546 56.400 -0.004 0.000 0.805 9 E CB -0.213 29.487 29.700 0.001 0.000 0.744 9 E HN 0.738 nan 8.360 nan 0.000 0.451 10 E N -0.284 119.920 120.200 0.006 0.000 2.077 10 E HA -0.144 4.206 4.350 0.000 0.000 0.193 10 E C 2.026 178.643 176.600 0.028 0.000 0.989 10 E CA 1.406 57.820 56.400 0.025 0.000 0.800 10 E CB -0.301 29.428 29.700 0.048 0.000 0.746 10 E HN 0.383 nan 8.360 nan 0.000 0.452 11 M N 0.125 119.704 119.600 -0.035 0.000 2.175 11 M HA -0.217 4.263 4.480 0.000 0.000 0.264 11 M C 2.358 178.668 176.300 0.017 0.000 1.063 11 M CA 1.513 56.738 55.300 -0.125 0.000 1.119 11 M CB 0.055 32.475 32.600 -0.300 0.000 1.377 11 M HN 0.095 nan 8.290 nan 0.000 0.415 12 Q N 0.602 120.384 119.800 -0.029 0.000 2.050 12 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 12 Q C 1.825 177.751 176.000 -0.124 0.000 0.980 12 Q CA 2.044 57.786 55.803 -0.102 0.000 0.840 12 Q CB -0.258 28.420 28.738 -0.101 0.000 0.898 12 Q HN 0.627 nan 8.270 nan 0.000 0.424 13 I N 1.244 121.780 120.570 -0.057 0.000 2.163 13 I HA -0.308 3.862 4.170 0.000 0.000 0.243 13 I C 1.793 177.912 176.117 0.004 0.000 1.085 13 I CA 1.389 62.666 61.300 -0.038 0.000 1.347 13 I CB -0.318 37.676 38.000 -0.010 0.000 1.044 13 I HN 0.252 nan 8.210 nan 0.000 0.408 14 D N 0.850 121.296 120.400 0.076 0.000 2.144 14 D HA -0.142 4.498 4.640 0.000 0.000 0.199 14 D C 2.246 178.703 176.300 0.260 0.000 0.984 14 D CA 1.529 55.630 54.000 0.167 0.000 0.834 14 D CB -0.171 40.767 40.800 0.230 0.000 0.955 14 D HN 0.362 nan 8.370 nan 0.000 0.465 15 A N 0.546 123.490 122.820 0.207 0.000 1.902 15 A HA -0.137 4.183 4.320 0.000 0.000 0.217 15 A C 2.375 179.925 177.584 -0.056 0.000 1.181 15 A CA 0.947 52.957 52.037 -0.045 0.000 0.623 15 A CB -0.682 18.119 19.000 -0.333 0.000 0.818 15 A HN 0.203 nan 8.150 nan 0.000 0.443 16 I N -0.185 120.254 120.570 -0.218 0.000 2.179 16 I HA -0.231 3.939 4.170 0.000 0.000 0.242 16 I C 1.946 178.097 176.117 0.057 0.000 1.088 16 I CA 1.482 62.709 61.300 -0.121 0.000 1.357 16 I CB -0.514 37.365 38.000 -0.201 0.000 1.051 16 I HN 0.228 nan 8.210 nan 0.000 0.409 17 D N 0.571 120.997 120.400 0.045 0.000 2.104 17 D HA -0.177 4.463 4.640 0.000 0.000 0.194 17 D C 2.303 178.668 176.300 0.107 0.000 0.994 17 D CA 1.335 55.376 54.000 0.068 0.000 0.830 17 D CB -0.502 40.332 40.800 0.056 0.000 0.959 17 D HN 0.364 nan 8.370 nan 0.000 0.452 18 C N 0.965 120.351 119.300 0.144 0.000 2.429 18 C HA -0.062 4.398 4.460 0.000 0.000 0.277 18 C C 2.903 178.008 174.990 0.192 0.000 1.262 18 C CA 0.817 59.945 59.018 0.185 0.000 1.733 18 C CB -1.028 26.834 27.740 0.204 0.000 2.010 18 C HN 0.377 nan 8.230 nan 0.000 0.483 19 A N 1.076 124.000 122.820 0.174 0.000 1.877 19 A HA -0.173 4.147 4.320 0.000 0.000 0.216 19 A C 1.951 179.605 177.584 0.118 0.000 1.186 19 A CA 1.869 54.000 52.037 0.157 0.000 0.620 19 A CB -0.624 18.529 19.000 0.255 0.000 0.822 19 A HN 0.641 nan 8.150 nan 0.000 0.443 20 N N -0.353 118.416 118.700 0.116 0.000 2.104 20 N HA -0.203 4.537 4.740 0.000 0.000 0.190 20 N C 1.941 177.474 175.510 0.038 0.000 1.024 20 N CA 1.675 54.767 53.050 0.070 0.000 0.853 20 N CB -0.454 38.071 38.487 0.063 0.000 1.008 20 N HN 0.794 nan 8.380 nan 0.000 0.424 21 Q N 0.446 120.278 119.800 0.054 0.000 2.079 21 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 21 Q C 1.861 177.811 176.000 -0.085 0.000 0.974 21 Q CA 1.470 57.277 55.803 0.006 0.000 0.840 21 Q CB -0.047 28.739 28.738 0.080 0.000 0.898 21 Q HN 0.317 nan 8.270 nan 0.000 0.430 22 A N 0.912 123.735 122.820 0.005 0.000 1.877 22 A HA -0.137 4.183 4.320 0.000 0.000 0.216 22 A C 2.058 179.654 177.584 0.019 0.000 1.186 22 A CA 1.203 53.238 52.037 -0.003 0.000 0.620 22 A CB -0.709 18.416 19.000 0.210 0.000 0.822 22 A HN 0.447 nan 8.150 nan 0.000 0.443 23 L N -0.743 120.494 121.223 0.023 0.000 2.191 23 L HA -0.213 4.127 4.340 0.000 0.000 0.212 23 L C 2.801 179.653 176.870 -0.031 0.000 1.103 23 L CA 1.612 56.459 54.840 0.013 0.000 0.769 23 L CB -0.357 41.712 42.059 0.017 0.000 0.908 23 L HN 0.605 nan 8.230 nan 0.000 0.438 24 Q N 0.291 120.051 119.800 -0.067 0.000 2.119 24 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 24 Q C 1.965 177.860 176.000 -0.175 0.000 0.972 24 Q CA 1.424 57.169 55.803 -0.097 0.000 0.847 24 Q CB 0.227 28.912 28.738 -0.088 0.000 0.903 24 Q HN 0.443 nan 8.270 nan 0.000 0.433 25 K N -1.291 118.921 120.400 -0.314 0.000 2.242 25 K HA 0.056 4.376 4.320 0.000 0.000 0.200 25 K C -0.372 175.869 176.600 -0.600 0.000 1.050 25 K CA 0.296 56.235 56.287 -0.581 0.000 0.981 25 K CB 0.550 32.434 32.500 -1.026 0.000 0.795 25 K HN 0.035 nan 8.250 nan 0.000 0.477 26 Y N 0.115 120.363 120.300 -0.087 0.000 2.485 26 Y HA 0.241 4.791 4.550 0.000 0.000 0.345 26 Y C 0.658 176.536 175.900 -0.036 0.000 0.998 26 Y CA -1.275 56.789 58.100 -0.060 0.000 1.059 26 Y CB 1.305 39.726 38.460 -0.066 0.000 1.234 26 Y HN -0.155 nan 8.280 nan 0.000 0.461 27 N N 0.162 118.950 118.700 0.148 0.000 2.402 27 N HA 0.059 4.799 4.740 0.000 0.000 0.174 27 N C -0.379 175.171 175.510 0.067 0.000 1.027 27 N CA 0.470 53.566 53.050 0.077 0.000 0.891 27 N CB 0.394 38.913 38.487 0.052 0.000 1.016 27 N HN 0.264 nan 8.380 nan 0.000 0.439 28 V N 2.126 122.082 119.914 0.070 0.000 2.432 28 V HA 0.111 4.231 4.120 0.000 0.000 0.275 28 V C 1.200 177.310 176.094 0.027 0.000 1.043 28 V CA -0.317 62.005 62.300 0.037 0.000 0.925 28 V CB 1.593 33.428 31.823 0.020 0.000 0.985 28 V HN 0.148 nan 8.190 nan 0.000 0.466 29 E N 3.023 123.241 120.200 0.030 0.000 2.118 29 E HA -0.255 4.095 4.350 0.000 0.000 0.195 29 E C 1.959 178.566 176.600 0.012 0.000 0.992 29 E CA 1.344 57.761 56.400 0.028 0.000 0.804 29 E CB 0.066 29.793 29.700 0.045 0.000 0.741 29 E HN 0.649 nan 8.360 nan 0.000 0.458 30 K N 0.843 121.251 120.400 0.014 0.000 2.103 30 K HA -0.202 4.118 4.320 0.000 0.000 0.207 30 K C 1.413 177.982 176.600 -0.052 0.000 1.048 30 K CA 1.766 58.052 56.287 -0.003 0.000 0.930 30 K CB 0.132 32.637 32.500 0.009 0.000 0.716 30 K HN 0.008 nan 8.250 nan 0.000 0.444 31 D N 0.565 120.913 120.400 -0.086 0.000 2.149 31 D HA -0.103 4.537 4.640 0.000 0.000 0.201 31 D C 1.943 178.112 176.300 -0.217 0.000 0.972 31 D CA 0.935 54.808 54.000 -0.212 0.000 0.835 31 D CB -0.096 40.525 40.800 -0.299 0.000 0.966 31 D HN 0.284 nan 8.370 nan 0.000 0.476 32 I N 1.501 122.030 120.570 -0.068 0.000 2.127 32 I HA -0.286 3.884 4.170 0.000 0.000 0.241 32 I C 2.541 178.670 176.117 0.021 0.000 1.075 32 I CA 1.252 62.575 61.300 0.038 0.000 1.334 32 I CB -0.268 37.764 38.000 0.053 0.000 1.040 32 I HN -0.076 nan 8.210 nan 0.000 0.405 33 A N 0.680 123.481 122.820 -0.033 0.000 1.908 33 A HA -0.231 4.089 4.320 0.000 0.000 0.218 33 A C 2.529 180.072 177.584 -0.067 0.000 1.181 33 A CA 2.119 54.115 52.037 -0.069 0.000 0.627 33 A CB -0.995 17.951 19.000 -0.090 0.000 0.818 33 A HN 0.463 nan 8.150 nan 0.000 0.445 34 A N -1.126 121.653 122.820 -0.068 0.000 1.933 34 A HA -0.181 4.139 4.320 0.000 0.000 0.218 34 A C 2.001 179.558 177.584 -0.046 0.000 1.175 34 A CA 2.131 54.124 52.037 -0.074 0.000 0.628 34 A CB -0.863 18.081 19.000 -0.094 0.000 0.814 34 A HN 0.807 nan 8.150 nan 0.000 0.444 35 H N -0.131 118.875 119.070 -0.107 0.000 2.353 35 H HA -0.039 4.517 4.556 0.000 0.000 0.300 35 H C 1.725 177.053 175.328 -0.000 0.000 1.090 35 H CA 2.053 58.085 56.048 -0.027 0.000 1.327 35 H CB -0.218 29.598 29.762 0.089 0.000 1.383 35 H HN 0.444 nan 8.280 nan 0.000 0.508 36 I N 0.413 120.992 120.570 0.015 0.000 2.179 36 I HA -0.255 3.915 4.170 0.000 0.000 0.242 36 I C 2.654 178.693 176.117 -0.130 0.000 1.088 36 I CA 1.567 62.830 61.300 -0.062 0.000 1.357 36 I CB -0.374 37.579 38.000 -0.079 0.000 1.051 36 I HN 0.284 nan 8.210 nan 0.000 0.409 37 K N 1.735 122.058 120.400 -0.128 0.000 2.032 37 K HA -0.281 4.039 4.320 0.000 0.000 0.209 37 K C 2.270 178.827 176.600 -0.072 0.000 1.048 37 K CA 1.853 58.075 56.287 -0.108 0.000 0.927 37 K CB -0.138 32.291 32.500 -0.119 0.000 0.712 37 K HN 0.154 nan 8.250 nan 0.000 0.441 38 K N 0.350 120.690 120.400 -0.101 0.000 2.026 38 K HA -0.162 4.158 4.320 0.000 0.000 0.208 38 K C 1.897 178.424 176.600 -0.121 0.000 1.048 38 K CA 1.597 57.824 56.287 -0.100 0.000 0.929 38 K CB 0.042 32.474 32.500 -0.114 0.000 0.713 38 K HN 0.170 nan 8.250 nan 0.000 0.439 39 E N 0.027 120.117 120.200 -0.184 0.000 2.077 39 E HA -0.173 4.177 4.350 0.000 0.000 0.193 39 E C 1.963 178.486 176.600 -0.129 0.000 0.989 39 E CA 1.047 57.345 56.400 -0.170 0.000 0.800 39 E CB -0.260 29.323 29.700 -0.196 0.000 0.746 39 E HN 0.297 nan 8.360 nan 0.000 0.452 40 F N 1.919 121.663 119.950 -0.343 0.000 2.186 40 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 40 F C 2.046 177.637 175.800 -0.349 0.000 1.090 40 F CA 1.055 58.732 58.000 -0.539 0.000 1.307 40 F CB -0.225 38.096 39.000 -1.132 0.000 1.019 40 F HN -0.062 nan 8.300 nan 0.000 0.489 41 D N -0.394 120.014 120.400 0.012 0.000 2.123 41 D HA -0.195 4.445 4.640 0.000 0.000 0.196 41 D C 2.385 178.697 176.300 0.021 0.000 0.992 41 D CA 1.097 55.183 54.000 0.144 0.000 0.833 41 D CB -0.375 40.477 40.800 0.087 0.000 0.954 41 D HN 0.188 nan 8.370 nan 0.000 0.455 42 R N 0.678 121.134 120.500 -0.074 0.000 2.075 42 R HA -0.104 4.236 4.340 0.000 0.000 0.232 42 R C 2.092 178.276 176.300 -0.193 0.000 1.126 42 R CA 1.453 57.486 56.100 -0.113 0.000 0.963 42 R CB 0.065 30.290 30.300 -0.126 0.000 0.858 42 R HN 0.014 nan 8.270 nan 0.000 0.435 43 K N -1.331 118.866 120.400 -0.338 0.000 2.166 43 K HA -0.069 4.251 4.320 0.000 0.000 0.201 43 K C 0.503 176.681 176.600 -0.703 0.000 1.052 43 K CA 0.951 56.874 56.287 -0.607 0.000 0.969 43 K CB 0.291 32.253 32.500 -0.897 0.000 0.761 43 K HN 0.172 nan 8.250 nan 0.000 0.459 44 Y N 1.301 121.453 120.300 -0.246 0.000 2.641 44 Y HA 0.261 4.811 4.550 -0.000 0.000 0.248 44 Y C -0.999 175.026 175.900 0.207 0.000 1.170 44 Y CA -0.971 57.087 58.100 -0.070 0.000 1.201 44 Y CB 0.646 38.973 38.460 -0.221 0.000 1.232 44 Y HN 0.021 nan 8.280 nan 0.000 0.537 45 D N -0.301 120.248 120.400 0.249 0.000 10.739 45 D HA -0.120 4.520 4.640 0.000 0.000 0.334 45 D C -2.718 173.771 176.300 0.315 0.000 3.121 45 D CA 0.185 54.314 54.000 0.215 0.000 2.717 45 D CB -0.062 40.826 40.800 0.146 0.000 1.202 45 D HN 0.062 nan 8.370 nan 0.000 0.937 46 P HA 0.158 nan 4.420 nan 0.000 0.272 46 P C -0.464 176.808 177.300 -0.046 0.000 1.240 46 P CA -0.086 63.077 63.100 0.106 0.000 0.791 46 P CB 0.562 32.291 31.700 0.048 0.000 0.978 47 T N 1.574 116.026 114.554 -0.169 0.000 2.791 47 T HA 0.318 4.668 4.350 0.000 0.000 0.288 47 T C -0.584 173.822 174.700 -0.491 0.000 0.999 47 T CA -0.082 61.890 62.100 -0.213 0.000 0.952 47 T CB 0.167 68.944 68.868 -0.151 0.000 0.938 47 T HN 0.301 nan 8.240 nan 0.000 0.444 48 W N 1.688 122.741 121.300 -0.413 0.000 2.415 48 W HA 0.600 5.260 4.660 0.000 0.000 0.355 48 W C 0.437 176.360 176.519 -0.993 0.000 1.161 48 W CA -0.358 56.679 57.345 -0.514 0.000 1.315 48 W CB 0.714 30.051 29.460 -0.205 0.000 1.261 48 W HN 0.686 nan 8.180 nan 0.000 0.636 49 H N -0.113 118.704 119.070 -0.422 0.000 2.961 49 H HA 0.576 5.132 4.556 -0.000 0.000 0.371 49 H C -1.220 173.652 175.328 -0.759 0.000 1.190 49 H CA -0.879 54.714 56.048 -0.757 0.000 1.138 49 H CB 2.020 30.987 29.762 -1.325 0.000 1.816 49 H HN 0.484 nan 8.280 nan 0.000 0.551 50 C N 2.739 121.810 119.300 -0.381 0.000 2.891 50 C HA 0.735 5.195 4.460 0.000 0.000 0.342 50 C C -1.345 173.503 174.990 -0.238 0.000 1.126 50 C CA -0.398 58.453 59.018 -0.277 0.000 1.322 50 C CB 0.216 27.822 27.740 -0.224 0.000 1.763 50 C HN 0.771 nan 8.230 nan 0.000 0.491 51 V N 3.846 123.597 119.914 -0.273 0.000 2.735 51 V HA 0.928 5.048 4.120 0.000 0.000 0.310 51 V C -0.928 174.960 176.094 -0.344 0.000 1.061 51 V CA -0.442 61.612 62.300 -0.410 0.000 0.913 51 V CB 1.425 32.653 31.823 -0.991 0.000 1.005 51 V HN 0.712 nan 8.190 nan 0.000 0.428 52 V N 4.285 124.081 119.914 -0.197 0.000 2.604 52 V HA 0.954 5.074 4.120 0.000 0.000 0.305 52 V C 0.992 177.102 176.094 0.026 0.000 1.043 52 V CA 0.751 62.977 62.300 -0.123 0.000 0.888 52 V CB 0.933 32.702 31.823 -0.090 0.000 0.995 52 V HN 1.939 nan 8.190 nan 0.000 0.429 53 G N 4.889 113.701 108.800 0.019 0.000 2.562 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.250 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.250 53 G C 0.230 175.304 174.900 0.290 0.000 1.269 53 G CA 0.533 45.704 45.100 0.119 0.000 0.919 53 G HN 1.259 nan 8.290 nan 0.000 0.574 54 R N -0.540 120.091 120.500 0.218 0.000 2.600 54 R HA 0.410 4.750 4.340 0.000 0.000 0.392 54 R C 0.406 176.632 176.300 -0.123 0.000 1.032 54 R CA 0.118 56.295 56.100 0.128 0.000 1.139 54 R CB 0.309 30.660 30.300 0.085 0.000 1.400 54 R HN 0.349 nan 8.270 nan 0.000 0.566 55 N N 1.315 119.995 118.700 -0.034 0.000 2.642 55 N HA 0.163 4.903 4.740 0.000 0.000 0.308 55 N C -1.394 174.098 175.510 -0.030 0.000 1.914 55 N CA -0.805 52.182 53.050 -0.105 0.000 0.893 55 N CB 0.322 38.796 38.487 -0.021 0.000 1.322 55 N HN 0.268 nan 8.380 nan 0.000 0.490 56 F N -1.469 118.491 119.950 0.016 0.000 2.541 56 F HA 0.871 5.398 4.527 -0.000 0.000 0.331 56 F C 0.954 176.773 175.800 0.032 0.000 1.057 56 F CA -1.573 56.438 58.000 0.019 0.000 0.975 56 F CB 0.138 39.150 39.000 0.019 0.000 1.246 56 F HN -0.060 nan 8.300 nan 0.000 0.484 57 G N 0.988 109.971 108.800 0.304 0.000 2.406 57 G HA2 0.382 4.342 3.960 0.000 0.000 0.251 57 G HA3 0.382 4.342 3.960 0.000 0.000 0.251 57 G C -0.530 174.584 174.900 0.357 0.000 1.271 57 G CA -0.522 44.709 45.100 0.218 0.000 0.859 57 G HN 0.775 nan 8.290 nan 0.000 0.540 58 S N 0.303 116.140 115.700 0.227 0.000 2.573 58 S HA 0.290 4.760 4.470 0.000 0.000 0.277 58 S C -0.713 174.070 174.600 0.305 0.000 1.346 58 S CA 0.274 58.631 58.200 0.262 0.000 1.034 58 S CB 0.705 63.976 63.200 0.118 0.000 0.879 58 S HN 0.563 nan 8.310 nan 0.000 0.528 59 Y N 0.883 121.265 120.300 0.137 0.000 2.470 59 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 59 Y C -1.292 174.627 175.900 0.031 0.000 1.021 59 Y CA -0.836 57.313 58.100 0.083 0.000 1.025 59 Y CB 1.059 39.587 38.460 0.113 0.000 1.266 59 Y HN 0.377 nan 8.280 nan 0.000 0.448 60 V N 5.178 124.729 119.914 -0.605 0.000 2.370 60 V HA 0.414 4.534 4.120 0.000 0.000 0.283 60 V C 0.009 175.638 176.094 -0.776 0.000 1.023 60 V CA -0.425 61.574 62.300 -0.503 0.000 0.857 60 V CB 1.349 32.967 31.823 -0.342 0.000 0.985 60 V HN 0.842 nan 8.190 nan 0.000 0.443 61 T N 2.454 116.785 114.554 -0.371 0.000 2.907 61 T HA 0.477 4.827 4.350 0.000 0.000 0.284 61 T C 0.052 174.650 174.700 -0.170 0.000 1.004 61 T CA -0.538 61.503 62.100 -0.098 0.000 1.063 61 T CB 0.912 69.856 68.868 0.128 0.000 0.992 61 T HN 0.622 nan 8.240 nan 0.000 0.483 62 H N 0.905 119.980 119.070 0.008 0.000 2.408 62 H HA 0.242 4.798 4.556 -0.000 0.000 0.345 62 H C 0.417 175.775 175.328 0.050 0.000 1.547 62 H CA -0.464 55.594 56.048 0.017 0.000 1.447 62 H CB 0.508 30.287 29.762 0.027 0.000 1.686 62 H HN 0.801 nan 8.280 nan 0.000 0.625 63 E N 1.197 121.494 120.200 0.163 0.000 2.585 63 E HA -0.031 4.319 4.350 0.000 0.000 0.252 63 E C -0.594 176.076 176.600 0.118 0.000 0.981 63 E CA -0.147 56.309 56.400 0.093 0.000 0.943 63 E CB 0.333 30.073 29.700 0.067 0.000 0.923 63 E HN 0.371 nan 8.360 nan 0.000 0.486 64 T N 5.519 120.138 114.554 0.108 0.000 2.901 64 T HA 0.108 4.458 4.350 0.000 0.000 0.301 64 T C 0.737 175.499 174.700 0.104 0.000 1.012 64 T CA -0.638 61.560 62.100 0.163 0.000 1.135 64 T CB 1.161 70.129 68.868 0.166 0.000 0.936 64 T HN 0.419 nan 8.240 nan 0.000 0.539 65 K N 1.113 121.569 120.400 0.093 0.000 2.462 65 K HA 0.270 4.590 4.320 0.000 0.000 0.201 65 K C 0.389 177.020 176.600 0.053 0.000 1.268 65 K CA 0.152 56.463 56.287 0.039 0.000 0.933 65 K CB 0.336 32.830 32.500 -0.009 0.000 1.162 65 K HN 0.422 nan 8.250 nan 0.000 0.527 66 N N -0.452 118.282 118.700 0.056 0.000 2.455 66 N HA 0.443 5.183 4.740 0.000 0.000 0.278 66 N C -1.839 173.875 175.510 0.341 0.000 1.291 66 N CA -0.567 52.570 53.050 0.146 0.000 0.780 66 N CB 1.766 40.291 38.487 0.064 0.000 1.520 66 N HN -0.111 nan 8.380 nan 0.000 0.486 67 F N 1.327 121.413 119.950 0.227 0.000 2.669 67 F HA 0.583 5.110 4.527 0.000 0.000 0.315 67 F C -1.833 174.120 175.800 0.256 0.000 1.109 67 F CA -0.675 57.480 58.000 0.259 0.000 1.028 67 F CB 0.911 40.005 39.000 0.158 0.000 1.287 67 F HN 0.382 nan 8.300 nan 0.000 0.452 68 I N 5.652 126.239 120.570 0.027 0.000 2.775 68 I HA 0.454 4.624 4.170 0.000 0.000 0.295 68 I C -2.359 173.807 176.117 0.083 0.000 1.287 68 I CA -0.729 60.671 61.300 0.168 0.000 1.029 68 I CB 1.990 40.089 38.000 0.165 0.000 1.282 68 I HN 0.612 nan 8.210 nan 0.000 0.426 69 Y N 8.736 129.119 120.300 0.138 0.000 2.346 69 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 69 Y C -1.686 174.366 175.900 0.254 0.000 0.985 69 Y CA -1.272 56.874 58.100 0.078 0.000 1.112 69 Y CB 1.165 39.713 38.460 0.147 0.000 1.170 69 Y HN 0.477 nan 8.280 nan 0.000 0.447 70 F N 3.055 122.763 119.950 -0.403 0.000 2.789 70 F HA 0.752 5.279 4.527 -0.000 0.000 0.319 70 F C -2.555 172.973 175.800 -0.453 0.000 1.168 70 F CA -1.939 55.869 58.000 -0.320 0.000 0.934 70 F CB 1.153 40.083 39.000 -0.118 0.000 1.375 70 F HN 0.226 nan 8.300 nan 0.000 0.480 71 Y N 1.505 121.727 120.300 -0.130 0.000 2.446 71 Y HA 0.680 5.230 4.550 -0.000 0.000 0.345 71 Y C -0.590 175.304 175.900 -0.010 0.000 0.984 71 Y CA -1.218 56.779 58.100 -0.172 0.000 1.058 71 Y CB 2.071 40.461 38.460 -0.117 0.000 1.220 71 Y HN 0.398 nan 8.280 nan 0.000 0.455 72 I N 3.455 124.056 120.570 0.051 0.000 2.359 72 I HA 0.360 4.530 4.170 0.000 0.000 0.284 72 I C 0.850 177.026 176.117 0.099 0.000 1.018 72 I CA -0.210 61.148 61.300 0.098 0.000 1.173 72 I CB 0.337 38.372 38.000 0.059 0.000 1.326 72 I HN 0.900 nan 8.210 nan 0.000 0.462 73 G N 6.931 115.795 108.800 0.107 0.000 2.622 73 G HA2 -0.344 3.616 3.960 0.000 0.000 0.307 73 G HA3 -0.344 3.616 3.960 0.000 0.000 0.307 73 G C 0.584 175.558 174.900 0.123 0.000 1.226 73 G CA 0.324 45.474 45.100 0.083 0.000 0.997 73 G HN 0.594 nan 8.290 nan 0.000 0.551 74 Q N -0.371 119.492 119.800 0.105 0.000 2.444 74 Q HA 0.320 4.660 4.340 0.000 0.000 0.206 74 Q C 0.621 176.771 176.000 0.251 0.000 0.948 74 Q CA 0.340 56.225 55.803 0.137 0.000 0.946 74 Q CB 0.525 29.309 28.738 0.076 0.000 1.027 74 Q HN 0.327 nan 8.270 nan 0.000 0.513 75 V N 1.637 121.662 119.914 0.185 0.000 2.364 75 V HA 0.366 4.486 4.120 0.000 0.000 0.272 75 V C 0.109 176.093 176.094 -0.184 0.000 1.036 75 V CA -0.712 61.620 62.300 0.053 0.000 0.880 75 V CB 0.906 32.725 31.823 -0.007 0.000 0.991 75 V HN 0.160 nan 8.190 nan 0.000 0.460 76 A N 6.886 129.477 122.820 -0.381 0.000 2.388 76 A HA 0.738 5.058 4.320 0.000 0.000 0.257 76 A C -0.340 176.871 177.584 -0.622 0.000 1.095 76 A CA -0.146 51.303 52.037 -0.979 0.000 0.791 76 A CB 0.115 18.771 19.000 -0.573 0.000 1.029 76 A HN 0.786 nan 8.150 nan 0.000 0.489 77 I N 2.283 122.359 120.570 -0.824 0.000 2.466 77 I HA 0.322 4.492 4.170 0.000 0.000 0.289 77 I C -1.030 174.807 176.117 -0.466 0.000 1.026 77 I CA -0.587 60.295 61.300 -0.696 0.000 1.078 77 I CB 1.830 39.153 38.000 -1.129 0.000 1.249 77 I HN 0.541 nan 8.210 nan 0.000 0.429 78 L N 8.003 129.071 121.223 -0.258 0.000 2.325 78 L HA 0.672 5.012 4.340 0.000 0.000 0.281 78 L C -1.537 175.290 176.870 -0.071 0.000 1.004 78 L CA -0.516 54.251 54.840 -0.122 0.000 0.823 78 L CB 1.586 43.570 42.059 -0.124 0.000 1.236 78 L HN 0.536 nan 8.230 nan 0.000 0.415 79 L N 6.900 128.096 121.223 -0.044 0.000 2.406 79 L HA 0.810 5.150 4.340 0.000 0.000 0.272 79 L C -1.530 175.442 176.870 0.170 0.000 0.980 79 L CA -0.271 54.546 54.840 -0.037 0.000 0.831 79 L CB 1.445 43.390 42.059 -0.190 0.000 1.253 79 L HN 0.561 nan 8.230 nan 0.000 0.406 80 F N 2.072 122.112 119.950 0.150 0.000 2.654 80 F HA 0.659 5.186 4.527 -0.000 0.000 0.308 80 F C -1.174 174.638 175.800 0.020 0.000 1.108 80 F CA -1.072 56.993 58.000 0.108 0.000 0.957 80 F CB 1.459 40.457 39.000 -0.003 0.000 1.309 80 F HN 0.471 nan 8.300 nan 0.000 0.446 81 K N 2.014 122.279 120.400 -0.226 0.000 2.244 81 K HA 0.779 5.099 4.320 0.000 0.000 0.260 81 K C -1.012 175.562 176.600 -0.044 0.000 0.951 81 K CA -0.204 55.720 56.287 -0.605 0.000 0.826 81 K CB 1.569 33.293 32.500 -1.293 0.000 1.108 81 K HN 1.116 nan 8.250 nan 0.000 0.433 82 S N 1.505 117.265 115.700 0.101 0.000 2.656 82 S HA 0.540 5.010 4.470 0.000 0.000 0.265 82 S C -0.431 174.369 174.600 0.332 0.000 1.132 82 S CA -0.856 57.506 58.200 0.270 0.000 0.819 82 S CB 0.585 64.065 63.200 0.466 0.000 1.119 82 S HN 0.663 nan 8.310 nan 0.000 0.476 83 G N 0.000 108.967 108.800 0.279 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.250 45.100 0.251 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925