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 2xi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNTPLEDI FQWQPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.433 176.300 0.222 0.000 1.140 1 M CA 0.000 55.406 55.300 0.176 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 I N 4.147 124.837 120.570 0.198 0.000 2.436 2 I HA 0.472 4.637 4.170 -0.009 0.000 0.289 2 I C -0.570 175.637 176.117 0.150 0.000 1.010 2 I CA -0.740 60.690 61.300 0.216 0.000 1.098 2 I CB 1.998 40.150 38.000 0.254 0.000 1.266 2 I HN 0.557 nan 8.210 nan 0.000 0.434 3 I N 5.790 126.430 120.570 0.116 0.000 2.353 3 I HA 0.240 4.405 4.170 -0.009 0.000 0.293 3 I C -0.250 175.909 176.117 0.070 0.000 0.992 3 I CA -0.400 60.943 61.300 0.070 0.000 1.268 3 I CB 1.340 39.355 38.000 0.026 0.000 1.387 3 I HN 0.666 nan 8.210 nan 0.000 0.478 4 N N 3.506 122.228 118.700 0.036 0.000 2.335 4 N HA 0.309 5.044 4.740 -0.009 0.000 0.304 4 N C -0.530 174.909 175.510 -0.117 0.000 1.135 4 N CA -0.755 52.247 53.050 -0.080 0.000 0.817 4 N CB 1.271 39.713 38.487 -0.074 0.000 1.294 4 N HN 0.400 nan 8.380 nan 0.000 0.497 5 N N 0.697 119.271 118.700 -0.210 0.000 2.416 5 N HA 0.145 4.880 4.740 -0.009 0.000 0.267 5 N C 0.091 175.505 175.510 -0.160 0.000 1.294 5 N CA -0.340 52.624 53.050 -0.144 0.000 0.891 5 N CB 0.015 38.435 38.487 -0.112 0.000 1.238 5 N HN 0.632 nan 8.380 nan 0.000 0.508 6 L N 0.868 121.971 121.223 -0.200 0.000 2.017 6 L HA -0.022 4.312 4.340 -0.009 0.000 0.208 6 L C 2.147 178.977 176.870 -0.067 0.000 1.073 6 L CA 1.911 56.663 54.840 -0.147 0.000 0.745 6 L CB -0.481 41.516 42.059 -0.103 0.000 0.894 6 L HN 0.208 nan 8.230 nan 0.000 0.432 7 K N -0.640 119.730 120.400 -0.050 0.000 2.009 7 K HA -0.197 4.118 4.320 -0.009 0.000 0.210 7 K C 2.134 178.715 176.600 -0.031 0.000 1.049 7 K CA 2.049 58.318 56.287 -0.031 0.000 0.929 7 K CB -0.309 32.175 32.500 -0.027 0.000 0.714 7 K HN 0.429 nan 8.250 nan 0.000 0.440 8 L N 0.745 121.945 121.223 -0.039 0.000 2.093 8 L HA -0.165 4.170 4.340 -0.009 0.000 0.208 8 L C 2.437 179.288 176.870 -0.031 0.000 1.085 8 L CA 0.986 55.806 54.840 -0.032 0.000 0.755 8 L CB -0.301 41.737 42.059 -0.034 0.000 0.904 8 L HN 0.256 nan 8.230 nan 0.000 0.435 9 I N -0.638 119.907 120.570 -0.042 0.000 2.202 9 I HA -0.287 3.878 4.170 -0.009 0.000 0.242 9 I C 2.840 178.947 176.117 -0.018 0.000 1.091 9 I CA 1.090 62.370 61.300 -0.034 0.000 1.368 9 I CB -0.355 37.616 38.000 -0.048 0.000 1.058 9 I HN 0.223 nan 8.210 nan 0.000 0.410 10 R N 1.263 121.753 120.500 -0.016 0.000 2.083 10 R HA -0.212 4.123 4.340 -0.009 0.000 0.237 10 R C 2.122 178.420 176.300 -0.003 0.000 1.137 10 R CA 1.887 57.986 56.100 -0.002 0.000 0.951 10 R CB -0.145 30.155 30.300 0.001 0.000 0.851 10 R HN 0.406 nan 8.270 nan 0.000 0.434 11 E N 0.189 120.384 120.200 -0.009 0.000 2.106 11 E HA -0.193 4.152 4.350 -0.009 0.000 0.192 11 E C 1.998 178.594 176.600 -0.007 0.000 0.984 11 E CA 0.823 57.218 56.400 -0.007 0.000 0.806 11 E CB -0.050 29.643 29.700 -0.010 0.000 0.750 11 E HN 0.203 nan 8.360 nan 0.000 0.458 12 K N 1.804 122.199 120.400 -0.009 0.000 2.103 12 K HA -0.181 4.133 4.320 -0.009 0.000 0.207 12 K C 1.436 178.034 176.600 -0.004 0.000 1.048 12 K CA 1.313 57.596 56.287 -0.008 0.000 0.930 12 K CB 0.016 32.510 32.500 -0.011 0.000 0.716 12 K HN -0.020 nan 8.250 nan 0.000 0.444 13 K N 0.673 121.072 120.400 -0.002 0.000 2.525 13 K HA 0.018 4.332 4.320 -0.009 0.000 0.192 13 K C -0.119 176.483 176.600 0.003 0.000 1.029 13 K CA 0.079 56.368 56.287 0.003 0.000 1.029 13 K CB 0.244 32.749 32.500 0.008 0.000 0.814 13 K HN 0.044 nan 8.250 nan 0.000 0.503 14 K N 0.160 120.561 120.400 0.001 0.000 3.192 14 K HA -0.189 4.126 4.320 -0.009 0.000 0.278 14 K C -0.580 176.021 176.600 0.002 0.000 1.164 14 K CA 0.821 57.109 56.287 0.001 0.000 0.816 14 K CB -2.417 30.083 32.500 0.001 0.000 1.256 14 K HN 0.280 nan 8.250 nan 0.000 0.497 15 I N 1.709 122.280 120.570 0.003 0.000 2.336 15 I HA 0.072 4.237 4.170 -0.009 0.000 0.292 15 I C 1.230 177.348 176.117 0.002 0.000 0.991 15 I CA -0.496 60.806 61.300 0.003 0.000 1.227 15 I CB 1.456 39.461 38.000 0.008 0.000 1.366 15 I HN 0.193 nan 8.210 nan 0.000 0.466 16 S N 4.618 120.318 115.700 0.000 0.000 2.624 16 S HA 0.199 4.664 4.470 -0.009 0.000 0.263 16 S C 0.758 175.360 174.600 0.003 0.000 1.287 16 S CA -0.506 57.694 58.200 0.001 0.000 0.990 16 S CB 1.338 64.538 63.200 -0.000 0.000 0.950 16 S HN 0.680 nan 8.310 nan 0.000 0.561 17 Q N 0.821 120.624 119.800 0.005 0.000 2.084 17 Q HA -0.122 4.213 4.340 -0.009 0.000 0.202 17 Q C 2.556 178.562 176.000 0.010 0.000 0.978 17 Q CA 1.790 57.600 55.803 0.010 0.000 0.844 17 Q CB -0.450 28.295 28.738 0.011 0.000 0.898 17 Q HN 0.990 nan 8.270 nan 0.000 0.426 18 S N 0.544 116.247 115.700 0.006 0.000 2.382 18 S HA -0.236 4.228 4.470 -0.009 0.000 0.228 18 S C 1.840 176.438 174.600 -0.004 0.000 1.027 18 S CA 1.358 59.560 58.200 0.004 0.000 0.991 18 S CB -0.253 62.949 63.200 0.003 0.000 0.823 18 S HN 0.409 nan 8.310 nan 0.000 0.469 19 E N 0.713 120.910 120.200 -0.007 0.000 2.031 19 E HA -0.157 4.188 4.350 -0.009 0.000 0.193 19 E C 2.072 178.658 176.600 -0.024 0.000 0.994 19 E CA 1.275 57.666 56.400 -0.015 0.000 0.800 19 E CB -0.247 29.446 29.700 -0.011 0.000 0.752 19 E HN 0.471 nan 8.360 nan 0.000 0.447 20 L N 0.844 122.060 121.223 -0.011 0.000 2.056 20 L HA -0.055 4.280 4.340 -0.009 0.000 0.207 20 L C 2.283 179.146 176.870 -0.013 0.000 1.078 20 L CA 2.091 56.925 54.840 -0.010 0.000 0.749 20 L CB -0.731 41.339 42.059 0.018 0.000 0.901 20 L HN 0.211 nan 8.230 nan 0.000 0.433 21 A N -0.423 122.397 122.820 0.001 0.000 1.883 21 A HA -0.179 4.136 4.320 -0.009 0.000 0.217 21 A C 2.469 180.044 177.584 -0.016 0.000 1.186 21 A CA 2.042 54.082 52.037 0.006 0.000 0.624 21 A CB -1.247 17.762 19.000 0.016 0.000 0.822 21 A HN 0.565 nan 8.150 nan 0.000 0.444 22 A N -0.621 122.183 122.820 -0.027 0.000 1.883 22 A HA -0.073 4.241 4.320 -0.009 0.000 0.217 22 A C 2.162 179.701 177.584 -0.075 0.000 1.186 22 A CA 1.840 53.853 52.037 -0.040 0.000 0.624 22 A CB -0.663 18.316 19.000 -0.035 0.000 0.822 22 A HN 0.718 nan 8.150 nan 0.000 0.444 23 L N -0.360 120.794 121.223 -0.115 0.000 2.017 23 L HA -0.053 4.282 4.340 -0.009 0.000 0.208 23 L C 2.062 178.788 176.870 -0.240 0.000 1.073 23 L CA 1.749 56.449 54.840 -0.234 0.000 0.745 23 L CB -0.364 41.510 42.059 -0.308 0.000 0.894 23 L HN 0.396 nan 8.230 nan 0.000 0.432 24 L N -0.828 120.321 121.223 -0.124 0.000 2.554 24 L HA 0.047 4.382 4.340 -0.009 0.000 0.226 24 L C 0.421 177.286 176.870 -0.008 0.000 1.137 24 L CA 0.151 54.971 54.840 -0.032 0.000 0.863 24 L CB -0.434 41.644 42.059 0.032 0.000 0.985 24 L HN 0.315 nan 8.230 nan 0.000 0.451 25 E N 0.289 120.475 120.200 -0.024 0.000 2.271 25 E HA -0.176 4.169 4.350 -0.009 0.000 0.223 25 E C -0.492 176.110 176.600 0.003 0.000 1.223 25 E CA 0.387 56.781 56.400 -0.010 0.000 0.704 25 E CB -1.491 28.205 29.700 -0.007 0.000 1.194 25 E HN 0.416 nan 8.360 nan 0.000 0.375 26 V N -2.977 116.942 119.914 0.009 0.000 3.158 26 V HA 0.772 4.887 4.120 -0.009 0.000 0.311 26 V C 0.476 176.583 176.094 0.022 0.000 1.181 26 V CA -0.474 61.837 62.300 0.019 0.000 1.054 26 V CB 2.105 33.949 31.823 0.035 0.000 1.085 26 V HN 0.256 nan 8.190 nan 0.000 0.446 27 S N 0.670 116.388 115.700 0.030 0.000 2.603 27 S HA 0.346 4.811 4.470 -0.009 0.000 0.268 27 S C 0.985 175.617 174.600 0.052 0.000 1.317 27 S CA 0.296 58.517 58.200 0.036 0.000 1.012 27 S CB 1.040 64.262 63.200 0.037 0.000 0.926 27 S HN 1.089 nan 8.310 nan 0.000 0.539 28 R N 0.706 121.233 120.500 0.045 0.000 2.105 28 R HA -0.174 4.161 4.340 -0.009 0.000 0.239 28 R C 2.384 178.727 176.300 0.073 0.000 1.135 28 R CA 1.779 57.907 56.100 0.048 0.000 0.967 28 R CB -0.512 29.807 30.300 0.032 0.000 0.861 28 R HN 0.920 nan 8.270 nan 0.000 0.442 29 Q N -0.273 119.583 119.800 0.094 0.000 2.112 29 Q HA -0.174 4.160 4.340 -0.009 0.000 0.206 29 Q C 1.483 177.654 176.000 0.285 0.000 0.987 29 Q CA 2.321 58.221 55.803 0.162 0.000 0.858 29 Q CB -0.047 28.793 28.738 0.170 0.000 0.905 29 Q HN 0.371 nan 8.270 nan 0.000 0.420 30 T N 1.481 116.183 114.554 0.246 0.000 2.684 30 T HA -0.140 4.205 4.350 -0.009 0.000 0.267 30 T C 1.819 176.666 174.700 0.244 0.000 1.036 30 T CA 1.334 63.621 62.100 0.311 0.000 1.148 30 T CB -0.123 68.833 68.868 0.147 0.000 0.863 30 T HN 0.247 nan 8.240 nan 0.000 0.436 31 I N 1.977 122.629 120.570 0.136 0.000 2.163 31 I HA -0.149 4.016 4.170 -0.009 0.000 0.243 31 I C 2.387 178.533 176.117 0.048 0.000 1.085 31 I CA 1.416 62.772 61.300 0.093 0.000 1.347 31 I CB -1.459 36.581 38.000 0.066 0.000 1.044 31 I HN 0.270 nan 8.210 nan 0.000 0.408 32 N N 1.200 119.912 118.700 0.021 0.000 2.120 32 N HA -0.126 4.609 4.740 -0.009 0.000 0.188 32 N C 1.978 177.389 175.510 -0.166 0.000 1.024 32 N CA 1.684 54.706 53.050 -0.047 0.000 0.852 32 N CB -0.391 38.077 38.487 -0.033 0.000 1.003 32 N HN 0.322 nan 8.380 nan 0.000 0.424 33 G N 0.275 108.875 108.800 -0.333 0.000 2.408 33 G HA2 -0.147 3.807 3.960 -0.009 0.000 0.217 33 G HA3 -0.147 3.807 3.960 -0.009 0.000 0.217 33 G C 1.559 176.224 174.900 -0.392 0.000 1.150 33 G CA 0.727 45.269 45.100 -0.929 0.000 0.776 33 G HN 0.360 nan 8.290 nan 0.000 0.542 34 I N 0.593 121.123 120.570 -0.068 0.000 2.179 34 I HA -0.160 4.004 4.170 -0.009 0.000 0.242 34 I C 2.702 178.836 176.117 0.028 0.000 1.088 34 I CA 1.333 62.675 61.300 0.070 0.000 1.357 34 I CB -0.275 37.832 38.000 0.179 0.000 1.051 34 I HN 0.221 nan 8.210 nan 0.000 0.409 35 E N 0.664 120.861 120.200 -0.005 0.000 2.204 35 E HA -0.168 4.177 4.350 -0.009 0.000 0.195 35 E C 1.424 177.999 176.600 -0.040 0.000 0.990 35 E CA 0.718 57.108 56.400 -0.017 0.000 0.821 35 E CB 0.049 29.737 29.700 -0.020 0.000 0.750 35 E HN 0.312 nan 8.360 nan 0.000 0.477 36 K N 0.669 121.020 120.400 -0.083 0.000 2.437 36 K HA 0.074 4.389 4.320 -0.009 0.000 0.198 36 K C -0.065 176.493 176.600 -0.071 0.000 1.024 36 K CA -0.051 56.184 56.287 -0.086 0.000 1.148 36 K CB 0.241 32.665 32.500 -0.127 0.000 0.860 36 K HN 0.077 nan 8.250 nan 0.000 0.515 37 N N 1.152 119.827 118.700 -0.041 0.000 2.735 37 N HA -0.197 4.537 4.740 -0.009 0.000 0.248 37 N C 0.344 175.850 175.510 -0.006 0.000 1.083 37 N CA 0.864 53.914 53.050 0.000 0.000 0.703 37 N CB -0.876 37.618 38.487 0.011 0.000 1.005 37 N HN 0.361 nan 8.380 nan 0.000 0.550 38 K N -1.180 119.180 120.400 -0.066 0.000 2.435 38 K HA 0.123 4.438 4.320 -0.009 0.000 0.199 38 K C -0.486 176.208 176.600 0.158 0.000 1.153 38 K CA 0.496 56.756 56.287 -0.045 0.000 0.974 38 K CB 0.622 32.999 32.500 -0.205 0.000 0.997 38 K HN 0.062 nan 8.250 nan 0.000 0.547 39 Y N 0.678 121.001 120.300 0.039 0.000 2.425 39 Y HA 0.341 4.888 4.550 -0.005 0.000 0.344 39 Y C -0.782 175.141 175.900 0.037 0.000 0.969 39 Y CA -2.127 55.992 58.100 0.032 0.000 1.052 39 Y CB 0.932 39.410 38.460 0.030 0.000 1.215 39 Y HN -0.126 nan 8.280 nan 0.000 0.451 40 N N 5.052 123.861 118.700 0.182 0.000 2.485 40 N HA 0.319 5.054 4.740 -0.009 0.000 0.243 40 N C -2.755 172.772 175.510 0.030 0.000 0.987 40 N CA -1.543 51.557 53.050 0.084 0.000 0.940 40 N CB 1.017 39.533 38.487 0.048 0.000 1.122 40 N HN 0.276 nan 8.380 nan 0.000 0.509 41 P HA 0.018 nan 4.420 nan 0.000 0.271 41 P C -0.032 177.196 177.300 -0.120 0.000 1.216 41 P CA -0.307 62.756 63.100 -0.061 0.000 0.776 41 P CB 0.886 32.519 31.700 -0.113 0.000 0.881 42 S N 2.349 117.997 115.700 -0.085 0.000 2.580 42 S HA -0.025 4.440 4.470 -0.009 0.000 0.266 42 S C 1.340 175.867 174.600 -0.122 0.000 1.354 42 S CA -0.549 57.599 58.200 -0.087 0.000 1.008 42 S CB -0.006 63.159 63.200 -0.058 0.000 0.898 42 S HN 0.406 nan 8.310 nan 0.000 0.555 43 L N 1.064 122.224 121.223 -0.104 0.000 2.012 43 L HA -0.136 4.199 4.340 -0.009 0.000 0.210 43 L C 2.829 179.654 176.870 -0.077 0.000 1.073 43 L CA 2.426 57.204 54.840 -0.102 0.000 0.748 43 L CB -1.292 40.721 42.059 -0.077 0.000 0.891 43 L HN 1.007 nan 8.230 nan 0.000 0.431 44 Q N -1.162 118.604 119.800 -0.055 0.000 2.050 44 Q HA -0.252 4.082 4.340 -0.009 0.000 0.202 44 Q C 2.251 178.238 176.000 -0.021 0.000 0.980 44 Q CA 2.203 57.984 55.803 -0.036 0.000 0.840 44 Q CB -0.329 28.391 28.738 -0.030 0.000 0.898 44 Q HN 0.517 nan 8.270 nan 0.000 0.424 45 L N 0.467 121.675 121.223 -0.026 0.000 2.093 45 L HA -0.033 4.302 4.340 -0.009 0.000 0.208 45 L C 2.175 179.056 176.870 0.018 0.000 1.085 45 L CA 2.073 56.918 54.840 0.007 0.000 0.755 45 L CB -0.863 41.200 42.059 0.007 0.000 0.904 45 L HN 0.276 nan 8.230 nan 0.000 0.435 46 A N -0.434 122.337 122.820 -0.081 0.000 1.902 46 A HA -0.183 4.132 4.320 -0.009 0.000 0.217 46 A C 2.255 179.885 177.584 0.076 0.000 1.181 46 A CA 2.045 54.016 52.037 -0.110 0.000 0.623 46 A CB -0.901 17.840 19.000 -0.432 0.000 0.818 46 A HN 0.498 nan 8.150 nan 0.000 0.443 47 L N -0.832 120.412 121.223 0.034 0.000 2.083 47 L HA -0.206 4.129 4.340 -0.009 0.000 0.209 47 L C 2.583 179.517 176.870 0.107 0.000 1.083 47 L CA 1.726 56.607 54.840 0.068 0.000 0.752 47 L CB -0.418 41.654 42.059 0.022 0.000 0.899 47 L HN 0.350 nan 8.230 nan 0.000 0.433 48 K N 0.202 120.659 120.400 0.095 0.000 2.057 48 K HA -0.134 4.180 4.320 -0.009 0.000 0.207 48 K C 2.073 178.843 176.600 0.283 0.000 1.049 48 K CA 1.286 57.665 56.287 0.153 0.000 0.931 48 K CB -0.198 32.394 32.500 0.154 0.000 0.714 48 K HN 0.223 nan 8.250 nan 0.000 0.440 49 I N 1.080 121.802 120.570 0.254 0.000 2.163 49 I HA -0.312 3.853 4.170 -0.009 0.000 0.243 49 I C 2.519 178.789 176.117 0.255 0.000 1.085 49 I CA 1.313 62.780 61.300 0.279 0.000 1.347 49 I CB -0.396 37.795 38.000 0.319 0.000 1.044 49 I HN 0.167 nan 8.210 nan 0.000 0.408 50 A N -0.131 122.832 122.820 0.238 0.000 1.933 50 A HA -0.273 4.042 4.320 -0.009 0.000 0.218 50 A C 2.276 179.940 177.584 0.133 0.000 1.175 50 A CA 1.459 53.600 52.037 0.173 0.000 0.628 50 A CB -1.003 18.097 19.000 0.167 0.000 0.814 50 A HN 0.517 nan 8.150 nan 0.000 0.444 51 Y N -0.955 119.343 120.300 -0.004 0.000 2.070 51 Y HA -0.286 4.259 4.550 -0.009 0.000 0.280 51 Y C 2.200 178.012 175.900 -0.146 0.000 1.148 51 Y CA 2.309 60.329 58.100 -0.133 0.000 1.125 51 Y CB -0.487 37.808 38.460 -0.275 0.000 0.975 51 Y HN 0.359 nan 8.280 nan 0.000 0.492 52 Y N -0.322 120.138 120.300 0.267 0.000 2.337 52 Y HA -0.075 4.469 4.550 -0.010 0.000 0.293 52 Y C 2.100 178.032 175.900 0.053 0.000 1.123 52 Y CA 1.053 59.246 58.100 0.154 0.000 1.201 52 Y CB -0.348 38.219 38.460 0.178 0.000 1.011 52 Y HN 0.117 nan 8.280 nan 0.000 0.545 53 L N 0.117 121.455 121.223 0.192 0.000 2.610 53 L HA -0.079 4.255 4.340 -0.009 0.000 0.232 53 L C 0.626 177.518 176.870 0.037 0.000 1.149 53 L CA 0.520 55.420 54.840 0.100 0.000 0.872 53 L CB -0.636 41.473 42.059 0.084 0.000 0.992 53 L HN 0.293 nan 8.230 nan 0.000 0.447 54 N N 0.932 119.629 118.700 -0.006 0.000 2.714 54 N HA -0.172 4.563 4.740 -0.009 0.000 0.252 54 N C -0.764 174.729 175.510 -0.028 0.000 1.014 54 N CA 0.965 53.981 53.050 -0.057 0.000 0.735 54 N CB -0.845 37.606 38.487 -0.060 0.000 0.924 54 N HN 0.223 nan 8.380 nan 0.000 0.540 55 T N 0.710 115.260 114.554 -0.007 0.000 2.916 55 T HA 0.479 4.823 4.350 -0.009 0.000 0.298 55 T C -2.686 172.024 174.700 0.016 0.000 1.031 55 T CA -1.028 61.073 62.100 0.001 0.000 0.993 55 T CB 2.206 71.075 68.868 0.001 0.000 1.045 55 T HN -0.092 nan 8.240 nan 0.000 0.454 56 P HA 0.139 nan 4.420 nan 0.000 0.265 56 P C 0.962 178.298 177.300 0.059 0.000 1.193 56 P CA -0.268 62.852 63.100 0.033 0.000 0.765 56 P CB 0.602 32.318 31.700 0.026 0.000 0.823 57 L N 3.420 124.699 121.223 0.093 0.000 2.042 57 L HA -0.214 4.121 4.340 -0.009 0.000 0.210 57 L C 1.669 178.642 176.870 0.170 0.000 1.076 57 L CA 1.813 56.752 54.840 0.165 0.000 0.749 57 L CB -0.222 41.943 42.059 0.176 0.000 0.893 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 E N -0.516 119.760 120.200 0.126 0.000 2.478 58 E HA -0.162 4.183 4.350 -0.009 0.000 0.198 58 E C 1.047 177.691 176.600 0.073 0.000 1.046 58 E CA 0.557 57.031 56.400 0.124 0.000 0.870 58 E CB 0.068 29.833 29.700 0.108 0.000 0.818 58 E HN 0.559 nan 8.360 nan 0.000 0.527 59 D N -0.128 120.294 120.400 0.036 0.000 2.323 59 D HA -0.000 4.634 4.640 -0.009 0.000 0.209 59 D C 1.585 177.845 176.300 -0.066 0.000 0.973 59 D CA 0.625 54.621 54.000 -0.007 0.000 0.874 59 D CB 0.291 41.086 40.800 -0.008 0.000 0.930 59 D HN 0.268 nan 8.370 nan 0.000 0.521 60 I N -1.244 119.258 120.570 -0.114 0.000 2.810 60 I HA 0.022 4.187 4.170 -0.009 0.000 0.262 60 I C -0.023 175.734 176.117 -0.599 0.000 1.131 60 I CA 0.423 61.492 61.300 -0.385 0.000 1.453 60 I CB 0.287 37.998 38.000 -0.481 0.000 1.161 60 I HN -0.233 nan 8.210 nan 0.000 0.444 61 F N 2.111 122.094 119.950 0.055 0.000 2.434 61 F HA 0.435 4.958 4.527 -0.007 0.000 0.355 61 F C -0.193 175.660 175.800 0.088 0.000 1.115 61 F CA -0.613 57.428 58.000 0.068 0.000 1.010 61 F CB 1.037 40.078 39.000 0.069 0.000 1.234 61 F HN -0.099 nan 8.300 nan 0.000 0.439 62 Q N 3.122 123.050 119.800 0.213 0.000 2.394 62 Q HA 0.128 4.462 4.340 -0.009 0.000 0.259 62 Q C -1.063 175.070 176.000 0.221 0.000 1.021 62 Q CA -0.832 55.075 55.803 0.173 0.000 0.805 62 Q CB 1.780 30.565 28.738 0.078 0.000 1.226 62 Q HN 0.682 nan 8.270 nan 0.000 0.476 63 W N 3.990 125.334 121.300 0.073 0.000 2.251 63 W HA 0.023 4.681 4.660 -0.004 0.000 0.327 63 W C -0.357 176.185 176.519 0.038 0.000 1.361 63 W CA 0.003 57.380 57.345 0.054 0.000 1.234 63 W CB 0.793 30.279 29.460 0.044 0.000 1.212 63 W HN 0.380 nan 8.180 nan 0.000 0.557 64 Q N 7.764 127.235 119.800 -0.548 0.000 2.361 64 Q HA 0.225 4.560 4.340 -0.009 0.000 0.250 64 Q C -2.037 173.250 176.000 -1.188 0.000 1.023 64 Q CA -2.060 53.383 55.803 -0.601 0.000 0.915 64 Q CB 0.415 28.956 28.738 -0.329 0.000 1.238 64 Q HN 0.264 nan 8.270 nan 0.000 0.451 65 P HA 0.026 nan 4.420 nan 0.000 0.265 65 P C -0.222 176.622 177.300 -0.759 0.000 1.193 65 P CA 0.347 62.603 63.100 -1.407 0.000 0.765 65 P CB 0.831 32.205 31.700 -0.544 0.000 0.823 66 E N 0.000 119.879 120.200 -0.534 0.000 2.725 66 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 66 E CA 0.000 56.334 56.400 -0.109 0.000 0.976 66 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440