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 2bl8_1_B DATA FIRST_RESID 4 DATA SEQUENCE NAKQIVHELY NDISISKDPK YSDILEVLQK VYLKLEKQKY ELDPSPLINR DATA SEQUENCE LVNYLYFTAY TNKIRFTEYQ EELIRNLSEI GR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.536 175.510 0.043 0.000 1.280 4 N CA 0.000 53.072 53.050 0.036 0.000 0.885 4 N CB 0.000 38.503 38.487 0.026 0.000 1.341 5 A N 1.800 124.642 122.820 0.037 0.000 1.902 5 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 5 A C 1.915 179.540 177.584 0.069 0.000 1.181 5 A CA 1.868 53.929 52.037 0.040 0.000 0.623 5 A CB -0.619 18.398 19.000 0.028 0.000 0.818 5 A HN 0.420 nan 8.150 nan 0.000 0.443 6 K N -0.358 120.085 120.400 0.071 0.000 2.063 6 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 6 K C 2.223 178.968 176.600 0.242 0.000 1.048 6 K CA 1.844 58.204 56.287 0.123 0.000 0.928 6 K CB -0.223 32.298 32.500 0.035 0.000 0.713 6 K HN 0.682 nan 8.250 nan 0.000 0.442 7 Q N 0.235 120.140 119.800 0.176 0.000 2.084 7 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 7 Q C 2.213 178.296 176.000 0.139 0.000 0.978 7 Q CA 1.670 57.580 55.803 0.178 0.000 0.844 7 Q CB -0.141 28.659 28.738 0.103 0.000 0.898 7 Q HN 0.396 nan 8.270 nan 0.000 0.426 8 I N 0.167 120.791 120.570 0.090 0.000 2.252 8 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 8 I C 2.238 178.386 176.117 0.053 0.000 1.102 8 I CA 0.792 62.116 61.300 0.040 0.000 1.385 8 I CB -0.316 37.689 38.000 0.008 0.000 1.064 8 I HN 0.027 nan 8.210 nan 0.000 0.414 9 V N 0.432 120.407 119.914 0.103 0.000 2.343 9 V HA -0.347 3.773 4.120 -0.001 0.000 0.247 9 V C 2.452 178.638 176.094 0.154 0.000 1.051 9 V CA 2.237 64.608 62.300 0.118 0.000 1.036 9 V CB -0.959 30.960 31.823 0.159 0.000 0.654 9 V HN 0.519 nan 8.190 nan 0.000 0.451 10 H N 0.082 119.177 119.070 0.042 0.000 2.321 10 H HA -0.184 4.371 4.556 -0.000 0.000 0.300 10 H C 2.437 177.754 175.328 -0.018 0.000 1.087 10 H CA 1.826 57.803 56.048 -0.119 0.000 1.319 10 H CB 0.265 29.966 29.762 -0.102 0.000 1.379 10 H HN 0.534 nan 8.280 nan 0.000 0.501 11 E N 0.133 120.388 120.200 0.092 0.000 2.110 11 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 11 E C 2.217 178.829 176.600 0.021 0.000 0.988 11 E CA 0.864 57.277 56.400 0.022 0.000 0.804 11 E CB 0.009 29.718 29.700 0.015 0.000 0.745 11 E HN 0.336 nan 8.360 nan 0.000 0.458 12 L N 0.261 121.475 121.223 -0.015 0.000 2.093 12 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 12 L C 2.217 179.083 176.870 -0.006 0.000 1.085 12 L CA 1.593 56.384 54.840 -0.080 0.000 0.755 12 L CB -0.538 41.453 42.059 -0.114 0.000 0.904 12 L HN 0.123 nan 8.230 nan 0.000 0.435 13 Y N 0.247 120.525 120.300 -0.037 0.000 2.145 13 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 13 Y C 2.385 178.274 175.900 -0.018 0.000 1.145 13 Y CA 2.046 60.129 58.100 -0.028 0.000 1.148 13 Y CB -0.269 38.161 38.460 -0.051 0.000 0.981 13 Y HN 0.321 nan 8.280 nan 0.000 0.507 14 N N 0.574 119.357 118.700 0.140 0.000 2.069 14 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 14 N C 1.539 177.015 175.510 -0.056 0.000 1.031 14 N CA 1.831 54.912 53.050 0.051 0.000 0.852 14 N CB -0.769 37.765 38.487 0.079 0.000 1.018 14 N HN 0.521 nan 8.380 nan 0.000 0.423 15 D N 0.320 120.713 120.400 -0.012 0.000 2.117 15 D HA 0.026 4.666 4.640 -0.001 0.000 0.198 15 D C 1.939 178.171 176.300 -0.113 0.000 0.982 15 D CA 0.641 54.646 54.000 0.008 0.000 0.828 15 D CB 0.004 40.894 40.800 0.149 0.000 0.967 15 D HN 0.224 nan 8.370 nan 0.000 0.464 16 I N 0.195 120.646 120.570 -0.199 0.000 2.439 16 I HA -0.163 4.007 4.170 -0.001 0.000 0.251 16 I C 2.100 178.001 176.117 -0.361 0.000 1.139 16 I CA 0.852 61.957 61.300 -0.326 0.000 1.438 16 I CB -0.321 37.505 38.000 -0.290 0.000 1.085 16 I HN 0.068 nan 8.210 nan 0.000 0.427 17 S N 1.035 116.494 115.700 -0.401 0.000 2.537 17 S HA -0.072 4.397 4.470 -0.001 0.000 0.240 17 S C 1.765 176.244 174.600 -0.202 0.000 0.981 17 S CA 0.664 58.633 58.200 -0.384 0.000 0.948 17 S CB -0.788 62.095 63.200 -0.529 0.000 0.759 17 S HN 0.457 nan 8.310 nan 0.000 0.531 18 I N 1.146 121.613 120.570 -0.172 0.000 2.439 18 I HA -0.018 4.152 4.170 -0.001 0.000 0.251 18 I C 1.577 177.641 176.117 -0.087 0.000 1.139 18 I CA 0.499 61.736 61.300 -0.105 0.000 1.438 18 I CB -0.278 37.670 38.000 -0.086 0.000 1.085 18 I HN 0.315 nan 8.210 nan 0.000 0.427 19 S N 0.760 116.385 115.700 -0.125 0.000 2.562 19 S HA 0.187 4.656 4.470 -0.001 0.000 0.275 19 S C 0.845 175.449 174.600 0.006 0.000 1.281 19 S CA -0.569 57.602 58.200 -0.049 0.000 1.045 19 S CB 0.753 63.915 63.200 -0.063 0.000 0.962 19 S HN 0.063 nan 8.310 nan 0.000 0.503 20 K N 2.144 122.570 120.400 0.044 0.000 2.358 20 K HA 0.175 4.495 4.320 -0.001 0.000 0.200 20 K C -0.029 176.617 176.600 0.078 0.000 1.030 20 K CA -0.167 56.149 56.287 0.048 0.000 1.097 20 K CB -0.196 32.321 32.500 0.028 0.000 0.862 20 K HN 0.624 nan 8.250 nan 0.000 0.534 21 D N 2.503 122.979 120.400 0.128 0.000 2.450 21 D HA 0.007 4.647 4.640 -0.001 0.000 0.247 21 D C -1.729 174.623 176.300 0.086 0.000 1.162 21 D CA -1.485 52.578 54.000 0.105 0.000 0.879 21 D CB 1.566 42.444 40.800 0.130 0.000 1.163 21 D HN -0.122 nan 8.370 nan 0.000 0.472 22 P HA -0.119 nan 4.420 nan 0.000 0.221 22 P C 0.919 178.201 177.300 -0.030 0.000 1.145 22 P CA 1.114 64.221 63.100 0.012 0.000 0.795 22 P CB 0.253 31.951 31.700 -0.004 0.000 0.775 23 K N -1.786 118.536 120.400 -0.130 0.000 2.280 23 K HA -0.135 4.184 4.320 -0.001 0.000 0.202 23 K C 1.072 177.492 176.600 -0.300 0.000 1.047 23 K CA 1.235 57.353 56.287 -0.282 0.000 0.942 23 K CB -0.328 31.880 32.500 -0.486 0.000 0.739 23 K HN 0.308 nan 8.250 nan 0.000 0.457 24 Y N -0.201 120.100 120.300 0.002 0.000 2.458 24 Y HA 0.134 4.684 4.550 -0.001 0.000 0.256 24 Y C 2.084 178.014 175.900 0.049 0.000 1.159 24 Y CA -0.205 57.911 58.100 0.028 0.000 1.261 24 Y CB 0.333 38.803 38.460 0.016 0.000 1.119 24 Y HN -0.062 nan 8.280 nan 0.000 0.524 25 S N 0.347 116.142 115.700 0.160 0.000 2.359 25 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 25 S C 1.465 176.154 174.600 0.147 0.000 1.039 25 S CA 1.940 60.217 58.200 0.129 0.000 1.042 25 S CB -0.274 62.977 63.200 0.086 0.000 0.915 25 S HN 0.487 nan 8.310 nan 0.000 0.439 26 D N 1.095 121.589 120.400 0.156 0.000 2.117 26 D HA -0.002 4.638 4.640 -0.001 0.000 0.197 26 D C 1.888 178.351 176.300 0.272 0.000 0.987 26 D CA 0.732 54.853 54.000 0.201 0.000 0.829 26 D CB -0.382 40.563 40.800 0.241 0.000 0.961 26 D HN 0.347 nan 8.370 nan 0.000 0.460 27 I N 0.608 121.363 120.570 0.308 0.000 2.226 27 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 27 I C 2.401 178.680 176.117 0.270 0.000 1.100 27 I CA 0.695 62.214 61.300 0.364 0.000 1.374 27 I CB -0.089 38.131 38.000 0.366 0.000 1.057 27 I HN -0.021 nan 8.210 nan 0.000 0.413 28 L N 0.186 121.541 121.223 0.220 0.000 2.056 28 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 28 L C 2.615 179.646 176.870 0.269 0.000 1.078 28 L CA 1.388 56.355 54.840 0.212 0.000 0.749 28 L CB -0.565 41.557 42.059 0.104 0.000 0.901 28 L HN 0.303 nan 8.230 nan 0.000 0.433 29 E N 0.099 120.412 120.200 0.187 0.000 2.058 29 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 29 E C 2.212 178.860 176.600 0.080 0.000 0.997 29 E CA 1.665 58.141 56.400 0.127 0.000 0.801 29 E CB 0.119 29.875 29.700 0.093 0.000 0.746 29 E HN 0.254 nan 8.360 nan 0.000 0.450 30 V N 1.286 121.238 119.914 0.065 0.000 2.358 30 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 30 V C 2.488 178.596 176.094 0.023 0.000 1.047 30 V CA 1.428 63.706 62.300 -0.036 0.000 1.035 30 V CB -0.415 31.294 31.823 -0.190 0.000 0.658 30 V HN 0.333 nan 8.190 nan 0.000 0.452 31 L N -0.304 120.992 121.223 0.122 0.000 2.046 31 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 31 L C 2.658 179.575 176.870 0.078 0.000 1.077 31 L CA 2.047 56.972 54.840 0.141 0.000 0.747 31 L CB -0.568 41.644 42.059 0.256 0.000 0.896 31 L HN 0.430 nan 8.230 nan 0.000 0.432 32 Q N 0.493 120.323 119.800 0.051 0.000 2.050 32 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 32 Q C 2.171 178.157 176.000 -0.023 0.000 0.980 32 Q CA 1.642 57.383 55.803 -0.103 0.000 0.840 32 Q CB 0.091 28.780 28.738 -0.082 0.000 0.898 32 Q HN 0.399 nan 8.270 nan 0.000 0.424 33 K N -0.446 119.945 120.400 -0.014 0.000 2.097 33 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 33 K C 2.035 178.605 176.600 -0.049 0.000 1.049 33 K CA 1.315 57.579 56.287 -0.038 0.000 0.933 33 K CB 0.081 32.547 32.500 -0.057 0.000 0.717 33 K HN 0.101 nan 8.250 nan 0.000 0.442 34 V N 0.470 120.366 119.914 -0.030 0.000 2.379 34 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 34 V C 1.981 178.068 176.094 -0.010 0.000 1.044 34 V CA 1.488 63.767 62.300 -0.035 0.000 1.036 34 V CB -0.506 31.310 31.823 -0.012 0.000 0.664 34 V HN 0.262 nan 8.190 nan 0.000 0.453 35 Y N 0.666 120.905 120.300 -0.102 0.000 2.145 35 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 35 Y C 2.212 178.045 175.900 -0.112 0.000 1.145 35 Y CA 1.680 59.706 58.100 -0.123 0.000 1.148 35 Y CB -0.296 38.035 38.460 -0.215 0.000 0.981 35 Y HN 0.136 nan 8.280 nan 0.000 0.507 36 L N 0.241 121.417 121.223 -0.078 0.000 2.083 36 L HA -0.245 4.095 4.340 -0.001 0.000 0.209 36 L C 2.580 179.374 176.870 -0.127 0.000 1.083 36 L CA 1.903 56.667 54.840 -0.126 0.000 0.752 36 L CB -0.555 41.478 42.059 -0.042 0.000 0.899 36 L HN 0.183 nan 8.230 nan 0.000 0.433 37 K N 0.777 121.115 120.400 -0.104 0.000 2.057 37 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 37 K C 2.059 178.656 176.600 -0.004 0.000 1.050 37 K CA 1.109 57.355 56.287 -0.069 0.000 0.935 37 K CB -0.045 32.333 32.500 -0.204 0.000 0.715 37 K HN 0.223 nan 8.250 nan 0.000 0.439 38 L N 0.956 122.116 121.223 -0.105 0.000 2.456 38 L HA -0.096 4.244 4.340 -0.001 0.000 0.224 38 L C 1.724 178.488 176.870 -0.177 0.000 1.148 38 L CA 0.858 55.636 54.840 -0.103 0.000 0.825 38 L CB -0.180 41.803 42.059 -0.127 0.000 0.937 38 L HN 0.266 nan 8.230 nan 0.000 0.450 39 E N 0.130 120.168 120.200 -0.269 0.000 2.435 39 E HA -0.030 4.319 4.350 -0.001 0.000 0.195 39 E C 0.231 176.758 176.600 -0.123 0.000 1.029 39 E CA 0.276 56.518 56.400 -0.264 0.000 0.865 39 E CB 0.274 29.770 29.700 -0.340 0.000 0.833 39 E HN 0.415 nan 8.360 nan 0.000 0.510 40 K N 1.178 121.547 120.400 -0.052 0.000 2.227 40 K HA 0.058 4.377 4.320 -0.001 0.000 0.280 40 K C 0.644 177.193 176.600 -0.085 0.000 1.041 40 K CA -0.234 56.025 56.287 -0.047 0.000 0.905 40 K CB 1.345 33.856 32.500 0.019 0.000 1.068 40 K HN -0.151 nan 8.250 nan 0.000 0.470 41 Q N 3.444 123.180 119.800 -0.107 0.000 2.133 41 Q HA -0.266 4.074 4.340 -0.001 0.000 0.208 41 Q C 1.780 177.688 176.000 -0.153 0.000 0.991 41 Q CA 1.889 57.629 55.803 -0.105 0.000 0.867 41 Q CB 0.013 28.696 28.738 -0.092 0.000 0.911 41 Q HN 0.569 nan 8.270 nan 0.000 0.417 42 K N -1.180 119.054 120.400 -0.277 0.000 2.113 42 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 42 K C 0.593 176.942 176.600 -0.419 0.000 1.047 42 K CA 1.460 57.493 56.287 -0.423 0.000 0.928 42 K CB -0.140 31.949 32.500 -0.686 0.000 0.716 42 K HN 0.323 nan 8.250 nan 0.000 0.446 43 Y N 0.505 120.777 120.300 -0.047 0.000 2.495 43 Y HA 0.165 4.715 4.550 -0.001 0.000 0.293 43 Y C 0.905 176.776 175.900 -0.047 0.000 1.186 43 Y CA -0.105 57.967 58.100 -0.047 0.000 1.266 43 Y CB 0.551 38.977 38.460 -0.056 0.000 1.101 43 Y HN 0.053 nan 8.280 nan 0.000 0.517 44 E N -0.502 119.717 120.200 0.032 0.000 2.498 44 E HA 0.043 4.393 4.350 -0.001 0.000 0.203 44 E C 1.762 178.366 176.600 0.006 0.000 1.013 44 E CA 0.034 56.442 56.400 0.013 0.000 0.927 44 E CB 0.277 29.968 29.700 -0.015 0.000 1.012 44 E HN 0.419 nan 8.360 nan 0.000 0.482 45 L N 1.431 122.656 121.223 0.004 0.000 1.970 45 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 45 L C 0.306 177.184 176.870 0.012 0.000 1.071 45 L CA 1.920 56.760 54.840 -0.001 0.000 0.751 45 L CB 0.214 42.270 42.059 -0.004 0.000 0.889 45 L HN -0.098 nan 8.230 nan 0.000 0.432 46 D N -2.391 118.025 120.400 0.027 0.000 2.351 46 D HA 0.257 4.896 4.640 -0.001 0.000 0.235 46 D C -2.189 174.131 176.300 0.032 0.000 1.331 46 D CA -1.251 52.764 54.000 0.025 0.000 0.959 46 D CB 1.076 41.888 40.800 0.020 0.000 1.432 46 D HN -0.012 nan 8.370 nan 0.000 0.544 47 P HA 0.004 nan 4.420 nan 0.000 0.234 47 P C 1.217 178.528 177.300 0.018 0.000 1.167 47 P CA 0.387 63.502 63.100 0.025 0.000 0.763 47 P CB 0.469 32.181 31.700 0.021 0.000 0.835 48 S N 0.882 116.593 115.700 0.019 0.000 2.369 48 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 48 S C -0.433 174.177 174.600 0.016 0.000 1.043 48 S CA 1.986 60.196 58.200 0.017 0.000 1.074 48 S CB -2.024 61.186 63.200 0.017 0.000 0.962 48 S HN 0.329 nan 8.310 nan 0.000 0.433 49 P HA -0.067 nan 4.420 nan 0.000 0.215 49 P C 1.675 178.976 177.300 0.001 0.000 1.153 49 P CA 0.649 63.755 63.100 0.009 0.000 0.853 49 P CB -0.067 31.638 31.700 0.008 0.000 0.788 50 L N -0.832 120.386 121.223 -0.007 0.000 2.017 50 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 50 L C 2.026 178.889 176.870 -0.011 0.000 1.073 50 L CA 1.989 56.813 54.840 -0.026 0.000 0.745 50 L CB -1.259 40.773 42.059 -0.046 0.000 0.894 50 L HN -0.136 nan 8.230 nan 0.000 0.432 51 I N 0.252 120.823 120.570 0.002 0.000 2.394 51 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 51 I C 2.395 178.527 176.117 0.024 0.000 1.136 51 I CA 1.193 62.500 61.300 0.011 0.000 1.425 51 I CB -1.675 36.333 38.000 0.013 0.000 1.079 51 I HN 0.537 nan 8.210 nan 0.000 0.425 52 N N 1.708 120.424 118.700 0.027 0.000 2.120 52 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 52 N C 1.978 177.520 175.510 0.055 0.000 1.024 52 N CA 1.322 54.398 53.050 0.042 0.000 0.852 52 N CB 0.057 38.564 38.487 0.034 0.000 1.003 52 N HN 0.375 nan 8.380 nan 0.000 0.424 53 R N 0.233 120.756 120.500 0.038 0.000 2.075 53 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 53 R C 2.282 178.636 176.300 0.090 0.000 1.126 53 R CA 0.893 57.022 56.100 0.049 0.000 0.963 53 R CB -0.528 29.777 30.300 0.009 0.000 0.858 53 R HN 0.207 nan 8.270 nan 0.000 0.435 54 L N 0.994 122.254 121.223 0.062 0.000 2.012 54 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 54 L C 2.119 179.063 176.870 0.123 0.000 1.073 54 L CA 1.649 56.545 54.840 0.093 0.000 0.748 54 L CB -0.462 41.620 42.059 0.039 0.000 0.891 54 L HN -0.099 nan 8.230 nan 0.000 0.431 55 V N 0.431 120.382 119.914 0.062 0.000 2.295 55 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 55 V C 2.410 178.560 176.094 0.094 0.000 1.049 55 V CA 2.075 64.381 62.300 0.011 0.000 1.024 55 V CB -0.919 30.937 31.823 0.055 0.000 0.648 55 V HN 0.550 nan 8.190 nan 0.000 0.447 56 N N -0.890 117.918 118.700 0.180 0.000 2.244 56 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 56 N C 1.768 177.429 175.510 0.252 0.000 1.016 56 N CA 1.550 54.744 53.050 0.240 0.000 0.866 56 N CB -0.304 38.283 38.487 0.167 0.000 0.980 56 N HN 0.691 nan 8.380 nan 0.000 0.430 57 Y N 1.799 122.171 120.300 0.121 0.000 2.200 57 Y HA -0.028 4.521 4.550 -0.000 0.000 0.290 57 Y C 2.192 178.220 175.900 0.214 0.000 1.137 57 Y CA 1.129 59.324 58.100 0.158 0.000 1.163 57 Y CB -0.419 38.097 38.460 0.094 0.000 0.988 57 Y HN -0.078 nan 8.280 nan 0.000 0.518 58 L N -1.117 120.149 121.223 0.073 0.000 2.046 58 L HA -0.264 4.075 4.340 -0.001 0.000 0.208 58 L C 2.145 179.049 176.870 0.055 0.000 1.077 58 L CA 1.465 56.302 54.840 -0.004 0.000 0.747 58 L CB -0.815 41.173 42.059 -0.118 0.000 0.896 58 L HN 0.233 nan 8.230 nan 0.000 0.432 59 Y N -1.214 119.199 120.300 0.188 0.000 2.242 59 Y HA -0.245 4.305 4.550 -0.001 0.000 0.291 59 Y C 2.346 178.331 175.900 0.142 0.000 1.137 59 Y CA 1.094 59.308 58.100 0.189 0.000 1.181 59 Y CB -0.715 37.837 38.460 0.154 0.000 0.989 59 Y HN 0.065 nan 8.280 nan 0.000 0.527 60 F N 0.521 120.546 119.950 0.126 0.000 2.102 60 F HA -0.209 4.318 4.527 0.000 0.000 0.298 60 F C 2.219 178.021 175.800 0.003 0.000 1.105 60 F CA 2.125 60.155 58.000 0.051 0.000 1.239 60 F CB -0.669 38.328 39.000 -0.004 0.000 0.991 60 F HN -0.101 nan 8.300 nan 0.000 0.474 61 T N 0.605 115.059 114.554 -0.165 0.000 2.821 61 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 61 T C 2.218 176.772 174.700 -0.243 0.000 1.046 61 T CA 1.189 63.107 62.100 -0.303 0.000 1.139 61 T CB -0.769 67.827 68.868 -0.452 0.000 0.871 61 T HN 0.366 nan 8.240 nan 0.000 0.454 62 A N 0.646 123.381 122.820 -0.142 0.000 1.902 62 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 62 A C 2.081 179.544 177.584 -0.203 0.000 1.181 62 A CA 1.449 53.345 52.037 -0.235 0.000 0.623 62 A CB -1.007 17.846 19.000 -0.245 0.000 0.818 62 A HN 0.584 nan 8.150 nan 0.000 0.443 63 Y N 1.273 121.448 120.300 -0.208 0.000 2.114 63 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 63 Y C 2.646 178.374 175.900 -0.286 0.000 1.143 63 Y CA 2.522 60.495 58.100 -0.212 0.000 1.135 63 Y CB -0.718 37.629 38.460 -0.189 0.000 0.980 63 Y HN 0.301 nan 8.280 nan 0.000 0.499 64 T N 0.731 115.080 114.554 -0.342 0.000 2.788 64 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 64 T C 1.229 175.725 174.700 -0.341 0.000 1.044 64 T CA 1.662 63.528 62.100 -0.389 0.000 1.139 64 T CB -0.306 68.272 68.868 -0.484 0.000 0.867 64 T HN 0.315 nan 8.240 nan 0.000 0.454 65 N N 0.828 119.338 118.700 -0.316 0.000 2.322 65 N HA 0.133 4.872 4.740 -0.001 0.000 0.194 65 N C -0.203 175.124 175.510 -0.306 0.000 1.126 65 N CA 0.048 52.929 53.050 -0.281 0.000 0.845 65 N CB -0.072 38.252 38.487 -0.272 0.000 0.976 65 N HN 0.426 nan 8.380 nan 0.000 0.475 66 K N 0.286 120.480 120.400 -0.344 0.000 3.257 66 K HA -0.181 4.138 4.320 -0.001 0.000 0.270 66 K C -0.767 175.658 176.600 -0.292 0.000 0.984 66 K CA 0.474 56.572 56.287 -0.315 0.000 0.739 66 K CB -1.739 30.603 32.500 -0.263 0.000 1.351 66 K HN 0.316 nan 8.250 nan 0.000 0.463 67 I N 1.136 121.500 120.570 -0.343 0.000 2.377 67 I HA 0.223 4.393 4.170 -0.001 0.000 0.293 67 I C 0.540 176.420 176.117 -0.395 0.000 0.987 67 I CA -0.687 60.374 61.300 -0.399 0.000 1.185 67 I CB 1.382 39.052 38.000 -0.550 0.000 1.341 67 I HN 0.075 nan 8.210 nan 0.000 0.455 68 R N 5.969 126.312 120.500 -0.261 0.000 2.272 68 R HA 0.373 4.713 4.340 -0.001 0.000 0.323 68 R C -1.165 175.095 176.300 -0.066 0.000 1.002 68 R CA -0.763 55.246 56.100 -0.151 0.000 0.900 68 R CB 0.879 31.148 30.300 -0.051 0.000 1.151 68 R HN 0.326 nan 8.270 nan 0.000 0.507 69 F N 1.592 121.595 119.950 0.088 0.000 2.563 69 F HA -0.051 4.475 4.527 -0.001 0.000 0.363 69 F C 1.855 177.693 175.800 0.064 0.000 1.123 69 F CA 0.164 58.210 58.000 0.077 0.000 1.307 69 F CB 0.270 39.300 39.000 0.049 0.000 1.115 69 F HN 0.413 nan 8.300 nan 0.000 0.592 70 T N -0.914 113.799 114.554 0.264 0.000 2.802 70 T HA 0.054 4.403 4.350 -0.001 0.000 0.305 70 T C 1.242 176.042 174.700 0.167 0.000 1.053 70 T CA -0.331 61.875 62.100 0.176 0.000 1.058 70 T CB 0.679 69.642 68.868 0.158 0.000 0.988 70 T HN 0.801 nan 8.240 nan 0.000 0.539 71 E N 0.090 120.375 120.200 0.141 0.000 2.097 71 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 71 E C 1.599 178.289 176.600 0.151 0.000 1.000 71 E CA 1.353 57.830 56.400 0.129 0.000 0.804 71 E CB -0.281 29.483 29.700 0.107 0.000 0.740 71 E HN 0.805 nan 8.360 nan 0.000 0.454 72 Y N 1.350 121.668 120.300 0.030 0.000 2.163 72 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 72 Y C 2.098 177.995 175.900 -0.005 0.000 1.136 72 Y CA 2.092 60.197 58.100 0.009 0.000 1.147 72 Y CB -0.365 38.093 38.460 -0.002 0.000 0.987 72 Y HN 0.087 nan 8.280 nan 0.000 0.509 73 Q N -0.002 119.723 119.800 -0.125 0.000 2.079 73 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 73 Q C 2.085 177.933 176.000 -0.253 0.000 0.974 73 Q CA 1.867 57.505 55.803 -0.276 0.000 0.840 73 Q CB -0.228 28.460 28.738 -0.084 0.000 0.898 73 Q HN 0.611 nan 8.270 nan 0.000 0.430 74 E N 0.835 121.001 120.200 -0.056 0.000 2.153 74 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 74 E C 1.869 178.444 176.600 -0.042 0.000 0.988 74 E CA 0.896 57.292 56.400 -0.006 0.000 0.811 74 E CB -0.001 29.776 29.700 0.128 0.000 0.746 74 E HN 0.376 nan 8.360 nan 0.000 0.466 75 E N 0.991 121.159 120.200 -0.053 0.000 2.072 75 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 75 E C 2.125 178.662 176.600 -0.105 0.000 0.985 75 E CA 0.609 56.984 56.400 -0.042 0.000 0.801 75 E CB 0.047 29.751 29.700 0.007 0.000 0.750 75 E HN 0.201 nan 8.360 nan 0.000 0.452 76 L N 0.624 121.710 121.223 -0.229 0.000 2.083 76 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 76 L C 2.501 179.262 176.870 -0.182 0.000 1.083 76 L CA 0.874 55.571 54.840 -0.237 0.000 0.752 76 L CB -0.326 41.508 42.059 -0.376 0.000 0.899 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 I N -0.664 119.772 120.570 -0.223 0.000 2.315 77 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 77 I C 2.716 178.791 176.117 -0.071 0.000 1.117 77 I CA 1.049 62.222 61.300 -0.212 0.000 1.404 77 I CB -0.284 37.496 38.000 -0.367 0.000 1.071 77 I HN 0.207 nan 8.210 nan 0.000 0.419 78 R N 0.680 121.168 120.500 -0.019 0.000 2.092 78 R HA -0.136 4.204 4.340 -0.001 0.000 0.231 78 R C 1.954 178.264 176.300 0.017 0.000 1.119 78 R CA 1.519 57.641 56.100 0.037 0.000 0.970 78 R CB -0.371 29.955 30.300 0.044 0.000 0.864 78 R HN 0.393 nan 8.270 nan 0.000 0.440 79 N N 0.536 119.229 118.700 -0.011 0.000 2.244 79 N HA -0.083 4.656 4.740 -0.001 0.000 0.183 79 N C 1.682 177.190 175.510 -0.004 0.000 1.016 79 N CA 0.830 53.876 53.050 -0.006 0.000 0.866 79 N CB -0.076 38.401 38.487 -0.017 0.000 0.980 79 N HN 0.131 nan 8.380 nan 0.000 0.430 80 L N -0.143 121.067 121.223 -0.021 0.000 2.093 80 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 80 L C 2.000 178.877 176.870 0.012 0.000 1.085 80 L CA 0.826 55.658 54.840 -0.013 0.000 0.755 80 L CB -0.336 41.697 42.059 -0.044 0.000 0.904 80 L HN 0.150 nan 8.230 nan 0.000 0.435 81 S N -0.541 115.177 115.700 0.030 0.000 2.383 81 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 81 S C 1.835 176.463 174.600 0.046 0.000 1.030 81 S CA 1.452 59.690 58.200 0.063 0.000 1.002 81 S CB -0.191 63.073 63.200 0.107 0.000 0.829 81 S HN 0.440 nan 8.310 nan 0.000 0.467 82 E N 0.947 121.167 120.200 0.034 0.000 2.031 82 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 82 E C 1.954 178.568 176.600 0.024 0.000 0.994 82 E CA 1.161 57.578 56.400 0.027 0.000 0.800 82 E CB -0.188 29.526 29.700 0.022 0.000 0.752 82 E HN 0.491 nan 8.360 nan 0.000 0.447 83 I N 0.628 121.210 120.570 0.021 0.000 2.286 83 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 83 I C 2.487 178.618 176.117 0.022 0.000 1.115 83 I CA 1.111 62.422 61.300 0.019 0.000 1.392 83 I CB -0.382 37.629 38.000 0.017 0.000 1.065 83 I HN 0.234 nan 8.210 nan 0.000 0.418 84 G N 0.457 109.273 108.800 0.026 0.000 2.484 84 G HA2 0.145 4.105 3.960 -0.001 0.000 0.218 84 G HA3 0.145 4.105 3.960 -0.001 0.000 0.218 84 G C 0.776 175.694 174.900 0.031 0.000 1.130 84 G CA 0.953 46.071 45.100 0.030 0.000 0.784 84 G HN 0.485 nan 8.290 nan 0.000 0.543 85 R N 0.000 120.519 120.500 0.031 0.000 2.786 85 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 85 R CA 0.000 nan 56.100 nan 0.000 0.921 85 R CB 0.000 nan 30.300 nan 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535