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 3l71_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.048 52.037 0.019 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 L N 2.207 123.444 121.223 0.024 0.000 2.056 5 L HA -0.160 4.180 4.340 0.000 0.000 0.207 5 L C 2.309 179.203 176.870 0.039 0.000 1.078 5 L CA 1.510 56.364 54.840 0.023 0.000 0.749 5 L CB -0.383 41.692 42.059 0.027 0.000 0.901 5 L HN 0.856 nan 8.230 nan 0.000 0.433 6 L N -0.563 120.697 121.223 0.062 0.000 2.042 6 L HA -0.238 4.102 4.340 0.000 0.000 0.210 6 L C 2.840 179.781 176.870 0.119 0.000 1.076 6 L CA 1.460 56.362 54.840 0.104 0.000 0.749 6 L CB -0.579 41.534 42.059 0.089 0.000 0.893 6 L HN 0.242 nan 8.230 nan 0.000 0.432 7 R N -0.384 120.165 120.500 0.081 0.000 2.075 7 R HA -0.151 4.189 4.340 0.000 0.000 0.232 7 R C 2.380 178.745 176.300 0.107 0.000 1.126 7 R CA 1.253 57.414 56.100 0.103 0.000 0.963 7 R CB -0.235 30.100 30.300 0.058 0.000 0.858 7 R HN 0.478 nan 8.270 nan 0.000 0.435 8 Q N 0.041 119.866 119.800 0.041 0.000 2.050 8 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 8 Q C 2.258 178.213 176.000 -0.075 0.000 0.980 8 Q CA 1.565 57.364 55.803 -0.007 0.000 0.840 8 Q CB -0.184 28.542 28.738 -0.020 0.000 0.898 8 Q HN 0.352 nan 8.270 nan 0.000 0.424 9 A N 0.547 123.305 122.820 -0.103 0.000 1.883 9 A HA -0.255 4.065 4.320 0.000 0.000 0.217 9 A C 1.943 179.232 177.584 -0.492 0.000 1.186 9 A CA 1.650 53.483 52.037 -0.341 0.000 0.624 9 A CB -1.021 17.844 19.000 -0.225 0.000 0.822 9 A HN 0.518 nan 8.150 nan 0.000 0.444 10 Y N 1.262 121.442 120.300 -0.200 0.000 2.070 10 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 10 Y C 2.813 178.680 175.900 -0.055 0.000 1.148 10 Y CA 2.009 60.099 58.100 -0.017 0.000 1.125 10 Y CB -0.634 37.887 38.460 0.102 0.000 0.975 10 Y HN 0.297 nan 8.280 nan 0.000 0.492 11 S N 0.362 116.027 115.700 -0.058 0.000 2.353 11 S HA -0.242 4.228 4.470 0.000 0.000 0.222 11 S C 2.226 176.711 174.600 -0.192 0.000 1.035 11 S CA 1.400 59.521 58.200 -0.132 0.000 1.025 11 S CB -0.946 62.263 63.200 0.015 0.000 0.902 11 S HN 0.655 nan 8.310 nan 0.000 0.440 12 A N 0.673 123.383 122.820 -0.183 0.000 1.897 12 A HA 0.146 4.466 4.320 0.000 0.000 0.215 12 A C 2.036 179.487 177.584 -0.222 0.000 1.181 12 A CA 1.010 52.941 52.037 -0.176 0.000 0.620 12 A CB -0.380 18.528 19.000 -0.154 0.000 0.821 12 A HN 0.445 nan 8.150 nan 0.000 0.443 13 L N -2.957 118.039 121.223 -0.379 0.000 2.356 13 L HA 0.215 4.555 4.340 0.000 0.000 0.193 13 L C 2.155 178.939 176.870 -0.143 0.000 1.087 13 L CA 0.444 55.049 54.840 -0.391 0.000 0.817 13 L CB -0.591 41.028 42.059 -0.733 0.000 1.035 13 L HN 0.352 nan 8.230 nan 0.000 0.482 14 F N 0.038 119.972 119.950 -0.027 0.000 2.710 14 F HA 0.089 4.616 4.527 0.000 0.000 0.298 14 F C 2.638 178.397 175.800 -0.069 0.000 1.137 14 F CA -0.062 58.016 58.000 0.130 0.000 1.444 14 F CB -0.090 39.044 39.000 0.223 0.000 1.111 14 F HN -0.030 nan 8.300 nan 0.000 0.580 15 R N 1.242 121.598 120.500 -0.240 0.000 2.056 15 R HA 0.016 4.356 4.340 0.000 0.000 0.227 15 R C 0.570 176.817 176.300 -0.089 0.000 1.149 15 R CA 0.836 56.730 56.100 -0.344 0.000 0.937 15 R CB 0.041 30.034 30.300 -0.512 0.000 0.835 15 R HN 0.056 nan 8.270 nan 0.000 0.430 16 R N 0.331 120.800 120.500 -0.052 0.000 2.298 16 R HA 0.087 4.427 4.340 0.000 0.000 0.310 16 R C 0.951 177.287 176.300 0.061 0.000 1.068 16 R CA 0.015 56.113 56.100 -0.003 0.000 0.957 16 R CB 1.208 31.501 30.300 -0.011 0.000 1.003 16 R HN 0.203 nan 8.270 nan 0.000 0.454 17 T N 0.506 115.085 114.554 0.041 0.000 2.803 17 T HA -0.231 4.119 4.350 0.000 0.000 0.269 17 T C 1.938 176.704 174.700 0.110 0.000 1.052 17 T CA 1.942 64.077 62.100 0.058 0.000 1.136 17 T CB -0.115 68.751 68.868 -0.004 0.000 0.864 17 T HN 0.750 nan 8.240 nan 0.000 0.467 18 S N 2.124 117.866 115.700 0.070 0.000 2.356 18 S HA -0.173 4.297 4.470 0.000 0.000 0.223 18 S C 2.335 176.983 174.600 0.079 0.000 1.032 18 S CA 1.732 59.970 58.200 0.062 0.000 1.005 18 S CB -1.264 61.955 63.200 0.032 0.000 0.867 18 S HN 0.696 nan 8.310 nan 0.000 0.449 19 T N -1.336 113.261 114.554 0.073 0.000 2.951 19 T HA 0.042 4.392 4.350 0.000 0.000 0.268 19 T C 1.467 176.229 174.700 0.103 0.000 1.073 19 T CA 0.816 62.947 62.100 0.052 0.000 1.134 19 T CB -0.798 68.071 68.868 0.003 0.000 0.884 19 T HN 0.341 nan 8.240 nan 0.000 0.479 20 F N 2.591 122.569 119.950 0.047 0.000 2.186 20 F HA 0.231 4.758 4.527 0.000 0.000 0.299 20 F C 2.549 178.391 175.800 0.069 0.000 1.090 20 F CA 0.633 58.698 58.000 0.109 0.000 1.307 20 F CB -0.674 38.385 39.000 0.098 0.000 1.019 20 F HN 0.254 nan 8.300 nan 0.000 0.489 21 A N 0.007 123.001 122.820 0.290 0.000 1.897 21 A HA -0.111 4.209 4.320 0.000 0.000 0.215 21 A C 2.101 179.719 177.584 0.056 0.000 1.181 21 A CA 1.457 53.600 52.037 0.177 0.000 0.620 21 A CB -1.160 17.923 19.000 0.139 0.000 0.821 21 A HN 0.455 nan 8.150 nan 0.000 0.443 22 L N -0.365 120.882 121.223 0.041 0.000 2.083 22 L HA -0.117 4.223 4.340 0.000 0.000 0.209 22 L C 2.505 179.361 176.870 -0.024 0.000 1.083 22 L CA 2.386 57.231 54.840 0.008 0.000 0.752 22 L CB -0.509 41.554 42.059 0.006 0.000 0.899 22 L HN 0.360 nan 8.230 nan 0.000 0.433 23 T N -1.574 112.945 114.554 -0.059 0.000 2.821 23 T HA -0.131 4.219 4.350 0.000 0.000 0.267 23 T C 1.903 176.535 174.700 -0.113 0.000 1.046 23 T CA 1.455 63.499 62.100 -0.095 0.000 1.139 23 T CB -0.163 68.626 68.868 -0.130 0.000 0.871 23 T HN 0.161 nan 8.240 nan 0.000 0.454 24 V N 1.068 120.891 119.914 -0.151 0.000 2.307 24 V HA -0.126 3.994 4.120 0.000 0.000 0.245 24 V C 2.603 178.667 176.094 -0.050 0.000 1.045 24 V CA 1.230 63.457 62.300 -0.122 0.000 1.024 24 V CB -0.619 31.154 31.823 -0.083 0.000 0.651 24 V HN 0.296 nan 8.190 nan 0.000 0.449 25 V N -0.296 119.605 119.914 -0.021 0.000 2.237 25 V HA -0.246 3.874 4.120 0.000 0.000 0.245 25 V C 2.383 178.480 176.094 0.005 0.000 1.046 25 V CA 2.230 64.531 62.300 0.000 0.000 1.007 25 V CB -0.625 31.203 31.823 0.009 0.000 0.638 25 V HN 0.504 nan 8.190 nan 0.000 0.445 26 L N 1.189 122.411 121.223 -0.000 0.000 2.127 26 L HA -0.058 4.282 4.340 0.000 0.000 0.211 26 L C 2.256 179.138 176.870 0.019 0.000 1.089 26 L CA 2.324 57.169 54.840 0.008 0.000 0.757 26 L CB -1.199 40.859 42.059 -0.002 0.000 0.899 26 L HN 0.302 nan 8.230 nan 0.000 0.434 27 G N -1.327 107.475 108.800 0.003 0.000 2.408 27 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 27 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 27 G C 1.584 176.523 174.900 0.064 0.000 1.150 27 G CA 0.717 45.828 45.100 0.018 0.000 0.776 27 G HN 0.608 nan 8.290 nan 0.000 0.542 28 A N 0.307 123.151 122.820 0.040 0.000 1.855 28 A HA 0.089 4.409 4.320 0.000 0.000 0.215 28 A C 2.592 180.258 177.584 0.136 0.000 1.191 28 A CA 1.757 53.844 52.037 0.083 0.000 0.613 28 A CB -0.783 18.236 19.000 0.032 0.000 0.829 28 A HN 0.247 nan 8.150 nan 0.000 0.442 29 V N 0.291 120.256 119.914 0.084 0.000 2.324 29 V HA -0.307 3.813 4.120 0.000 0.000 0.250 29 V C 2.548 178.693 176.094 0.085 0.000 1.060 29 V CA 2.195 64.540 62.300 0.074 0.000 1.042 29 V CB -0.806 31.044 31.823 0.046 0.000 0.650 29 V HN 0.560 nan 8.190 nan 0.000 0.450 30 L N -1.731 119.549 121.223 0.095 0.000 2.131 30 L HA -0.076 4.264 4.340 0.000 0.000 0.206 30 L C 2.322 179.266 176.870 0.124 0.000 1.087 30 L CA 1.372 56.265 54.840 0.090 0.000 0.767 30 L CB -0.544 41.561 42.059 0.078 0.000 0.917 30 L HN 0.358 nan 8.230 nan 0.000 0.441 31 F N 1.139 121.107 119.950 0.030 0.000 2.146 31 F HA -0.214 4.313 4.527 0.000 0.000 0.298 31 F C 2.493 178.349 175.800 0.093 0.000 1.096 31 F CA 1.773 59.800 58.000 0.045 0.000 1.275 31 F CB -0.072 38.926 39.000 -0.004 0.000 1.008 31 F HN 0.064 nan 8.300 nan 0.000 0.480 32 E N 0.383 120.672 120.200 0.148 0.000 2.012 32 E HA -0.309 4.041 4.350 0.000 0.000 0.197 32 E C 2.550 179.149 176.600 -0.002 0.000 1.007 32 E CA 1.438 57.883 56.400 0.076 0.000 0.816 32 E CB -0.380 29.396 29.700 0.126 0.000 0.762 32 E HN 0.359 nan 8.360 nan 0.000 0.451 33 R N 0.001 120.509 120.500 0.014 0.000 2.133 33 R HA -0.267 4.073 4.340 0.000 0.000 0.245 33 R C 2.218 178.494 176.300 -0.040 0.000 1.137 33 R CA 1.891 57.989 56.100 -0.004 0.000 0.947 33 R CB -0.417 29.889 30.300 0.010 0.000 0.865 33 R HN 0.262 nan 8.270 nan 0.000 0.437 34 A N 0.103 122.885 122.820 -0.062 0.000 1.855 34 A HA -0.176 4.144 4.320 0.000 0.000 0.215 34 A C 2.024 179.524 177.584 -0.139 0.000 1.191 34 A CA 1.285 53.271 52.037 -0.086 0.000 0.613 34 A CB -0.849 18.110 19.000 -0.068 0.000 0.829 34 A HN 0.520 nan 8.150 nan 0.000 0.442 35 F N 1.467 121.153 119.950 -0.441 0.000 2.126 35 F HA -0.214 4.313 4.527 0.000 0.000 0.299 35 F C 1.886 177.545 175.800 -0.234 0.000 1.096 35 F CA 2.106 59.821 58.000 -0.474 0.000 1.255 35 F CB -0.193 38.253 39.000 -0.924 0.000 0.997 35 F HN 0.270 nan 8.300 nan 0.000 0.479 36 D N -0.027 120.271 120.400 -0.170 0.000 2.078 36 D HA -0.213 4.427 4.640 0.000 0.000 0.193 36 D C 2.238 178.421 176.300 -0.195 0.000 0.990 36 D CA 1.593 55.484 54.000 -0.181 0.000 0.827 36 D CB -0.807 39.966 40.800 -0.045 0.000 0.975 36 D HN 0.428 nan 8.370 nan 0.000 0.451 37 Q N 0.246 119.971 119.800 -0.125 0.000 2.133 37 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 37 Q C 2.245 178.175 176.000 -0.116 0.000 0.991 37 Q CA 1.680 57.429 55.803 -0.090 0.000 0.867 37 Q CB -0.412 28.290 28.738 -0.061 0.000 0.911 37 Q HN 0.326 nan 8.270 nan 0.000 0.417 38 G N 0.300 108.993 108.800 -0.178 0.000 2.414 38 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 38 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 38 G C 1.469 176.244 174.900 -0.207 0.000 1.188 38 G CA 0.877 45.870 45.100 -0.179 0.000 0.783 38 G HN 0.445 nan 8.290 nan 0.000 0.537 39 A N 1.208 123.803 122.820 -0.374 0.000 1.877 39 A HA -0.083 4.237 4.320 0.000 0.000 0.216 39 A C 2.083 179.605 177.584 -0.104 0.000 1.186 39 A CA 2.075 53.923 52.037 -0.314 0.000 0.620 39 A CB -0.531 18.144 19.000 -0.542 0.000 0.822 39 A HN 0.327 nan 8.150 nan 0.000 0.443 40 D N 0.147 120.488 120.400 -0.099 0.000 2.149 40 D HA -0.108 4.532 4.640 0.000 0.000 0.198 40 D C 2.239 178.588 176.300 0.081 0.000 0.990 40 D CA 1.458 55.466 54.000 0.014 0.000 0.839 40 D CB -0.326 40.467 40.800 -0.012 0.000 0.948 40 D HN 0.456 nan 8.370 nan 0.000 0.460 41 A N 1.201 124.035 122.820 0.022 0.000 1.877 41 A HA -0.160 4.160 4.320 0.000 0.000 0.216 41 A C 2.378 180.008 177.584 0.077 0.000 1.186 41 A CA 0.970 53.031 52.037 0.041 0.000 0.620 41 A CB -0.731 18.263 19.000 -0.009 0.000 0.822 41 A HN 0.160 nan 8.150 nan 0.000 0.443 42 I N -2.142 118.462 120.570 0.055 0.000 2.179 42 I HA -0.218 3.952 4.170 0.000 0.000 0.242 42 I C 2.351 178.557 176.117 0.149 0.000 1.088 42 I CA 1.505 62.855 61.300 0.084 0.000 1.357 42 I CB -0.361 37.668 38.000 0.048 0.000 1.051 42 I HN 0.405 nan 8.210 nan 0.000 0.409 43 F N 1.984 121.944 119.950 0.017 0.000 2.095 43 F HA -0.239 4.288 4.527 0.000 0.000 0.298 43 F C 2.471 178.306 175.800 0.057 0.000 1.104 43 F CA 1.826 59.842 58.000 0.026 0.000 1.232 43 F CB -0.243 38.757 39.000 -0.001 0.000 0.987 43 F HN 0.070 nan 8.300 nan 0.000 0.475 44 E N -1.510 118.772 120.200 0.137 0.000 2.150 44 E HA -0.249 4.101 4.350 0.000 0.000 0.193 44 E C 2.175 178.826 176.600 0.086 0.000 0.985 44 E CA 1.031 57.493 56.400 0.104 0.000 0.814 44 E CB -0.596 29.232 29.700 0.214 0.000 0.752 44 E HN 0.583 nan 8.360 nan 0.000 0.466 45 H N 1.317 120.388 119.070 0.001 0.000 2.357 45 H HA -0.026 4.530 4.556 0.000 0.000 0.301 45 H C 1.978 177.271 175.328 -0.059 0.000 1.082 45 H CA 0.943 56.977 56.048 -0.023 0.000 1.342 45 H CB 0.043 29.794 29.762 -0.019 0.000 1.389 45 H HN 0.123 nan 8.280 nan 0.000 0.511 46 L N 0.773 121.938 121.223 -0.097 0.000 2.633 46 L HA -0.075 4.265 4.340 0.000 0.000 0.235 46 L C 0.567 177.283 176.870 -0.256 0.000 1.163 46 L CA 0.560 55.294 54.840 -0.177 0.000 0.859 46 L CB -0.073 41.916 42.059 -0.117 0.000 0.973 46 L HN 0.251 nan 8.230 nan 0.000 0.451 47 N N -0.495 118.052 118.700 -0.255 0.000 2.571 47 N HA 0.073 4.813 4.740 0.000 0.000 0.298 47 N C -0.462 175.051 175.510 0.005 0.000 1.671 47 N CA -0.103 52.828 53.050 -0.199 0.000 0.900 47 N CB 0.671 38.931 38.487 -0.379 0.000 1.365 47 N HN 0.087 nan 8.380 nan 0.000 0.493 48 E N 0.217 120.385 120.200 -0.054 0.000 2.529 48 E HA 0.036 4.386 4.350 0.000 0.000 0.259 48 E C 1.186 177.809 176.600 0.038 0.000 0.966 48 E CA 0.612 56.968 56.400 -0.073 0.000 0.937 48 E CB 0.444 30.019 29.700 -0.209 0.000 0.923 48 E HN 0.568 nan 8.360 nan 0.000 0.468 49 G N 3.752 112.628 108.800 0.126 0.000 2.166 49 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 49 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 49 G C 0.900 175.931 174.900 0.218 0.000 0.986 49 G CA 1.106 46.318 45.100 0.187 0.000 0.683 49 G HN 0.533 nan 8.290 nan 0.000 0.527 50 K N -0.916 119.628 120.400 0.241 0.000 2.335 50 K HA 0.367 4.687 4.320 0.000 0.000 0.195 50 K C 1.220 177.835 176.600 0.026 0.000 1.058 50 K CA -0.003 56.332 56.287 0.081 0.000 0.988 50 K CB 0.357 32.870 32.500 0.022 0.000 0.880 50 K HN 0.394 nan 8.250 nan 0.000 0.513 51 L N 0.947 122.093 121.223 -0.128 0.000 2.418 51 L HA 0.110 4.450 4.340 0.000 0.000 0.265 51 L C 1.309 178.145 176.870 -0.057 0.000 1.143 51 L CA -0.601 54.131 54.840 -0.179 0.000 0.809 51 L CB 0.533 42.338 42.059 -0.424 0.000 1.124 51 L HN 0.290 nan 8.230 nan 0.000 0.456 52 W N 2.707 123.935 121.300 -0.118 0.000 2.338 52 W HA -0.250 4.410 4.660 0.000 0.000 0.304 52 W C 2.091 178.583 176.519 -0.045 0.000 1.212 52 W CA 1.774 59.083 57.345 -0.061 0.000 1.264 52 W CB 0.125 29.556 29.460 -0.049 0.000 1.142 52 W HN 0.791 nan 8.180 nan 0.000 0.512 53 K N -0.076 120.308 120.400 -0.027 0.000 2.107 53 K HA -0.303 4.017 4.320 0.000 0.000 0.211 53 K C 1.777 178.349 176.600 -0.047 0.000 1.049 53 K CA 2.473 58.718 56.287 -0.070 0.000 0.927 53 K CB -0.799 31.686 32.500 -0.025 0.000 0.714 53 K HN 0.379 nan 8.250 nan 0.000 0.452 54 H N -0.246 118.772 119.070 -0.087 0.000 2.333 54 H HA -0.034 4.522 4.556 0.000 0.000 0.302 54 H C 2.228 177.428 175.328 -0.215 0.000 1.075 54 H CA 1.371 57.371 56.048 -0.079 0.000 1.348 54 H CB -0.066 29.678 29.762 -0.030 0.000 1.393 54 H HN 0.401 nan 8.280 nan 0.000 0.509 55 I N -0.493 119.955 120.570 -0.203 0.000 3.427 55 I HA 0.015 4.185 4.170 0.000 0.000 0.288 55 I C 2.177 177.830 176.117 -0.773 0.000 1.249 55 I CA 0.442 61.483 61.300 -0.432 0.000 1.421 55 I CB -0.051 37.882 38.000 -0.111 0.000 1.086 55 I HN 0.009 nan 8.210 nan 0.000 0.448 56 K N 2.323 122.146 120.400 -0.962 0.000 2.127 56 K HA -0.333 3.987 4.320 0.000 0.000 0.212 56 K C 2.174 178.432 176.600 -0.571 0.000 1.050 56 K CA 2.802 58.378 56.287 -1.186 0.000 0.929 56 K CB -0.567 31.264 32.500 -1.115 0.000 0.715 56 K HN 0.772 nan 8.250 nan 0.000 0.457 57 H N -0.288 118.619 119.070 -0.273 0.000 2.426 57 H HA -0.071 4.485 4.556 0.000 0.000 0.298 57 H C 1.423 176.619 175.328 -0.219 0.000 1.107 57 H CA 1.720 57.658 56.048 -0.184 0.000 1.298 57 H CB -0.351 29.326 29.762 -0.142 0.000 1.377 57 H HN 0.274 nan 8.280 nan 0.000 0.519 58 K N -0.079 120.066 120.400 -0.425 0.000 2.211 58 K HA -0.141 4.179 4.320 0.000 0.000 0.204 58 K C 0.558 176.716 176.600 -0.738 0.000 1.047 58 K CA 1.660 57.594 56.287 -0.588 0.000 0.935 58 K CB -0.037 31.855 32.500 -1.014 0.000 0.728 58 K HN 0.517 nan 8.250 nan 0.000 0.452 59 Y N -0.314 119.944 120.300 -0.070 0.000 2.527 59 Y HA 0.225 4.775 4.550 0.000 0.000 0.247 59 Y C 0.113 176.032 175.900 0.031 0.000 1.138 59 Y CA -0.669 57.439 58.100 0.015 0.000 1.228 59 Y CB 0.387 38.898 38.460 0.086 0.000 1.252 59 Y HN -0.159 nan 8.280 nan 0.000 0.531 60 E N 2.015 122.274 120.200 0.098 0.000 1.814 60 E HA 0.491 4.841 4.350 0.000 0.000 0.264 60 E C 0.623 177.257 176.600 0.056 0.000 1.179 60 E CA 0.385 56.836 56.400 0.085 0.000 0.972 60 E CB -0.347 29.371 29.700 0.030 0.000 1.077 60 E HN 0.344 nan 8.360 nan 0.000 0.417 61 A N 3.195 126.055 122.820 0.066 0.000 2.872 61 A HA -0.200 4.120 4.320 0.000 0.000 0.273 61 A C 0.734 178.332 177.584 0.023 0.000 1.442 61 A CA 1.114 53.177 52.037 0.043 0.000 0.801 61 A CB -1.939 17.082 19.000 0.035 0.000 1.031 61 A HN 0.350 nan 8.150 nan 0.000 0.582 62 S N -0.967 114.743 115.700 0.017 0.000 3.025 62 S HA 0.406 4.877 4.470 0.000 0.000 0.251 62 S C -0.380 174.213 174.600 -0.012 0.000 0.954 62 S CA 0.379 58.573 58.200 -0.009 0.000 1.092 62 S CB 0.356 63.535 63.200 -0.034 0.000 1.079 62 S HN 0.796 nan 8.310 nan 0.000 0.543 63 E N 1.769 121.981 120.200 0.021 0.000 2.352 63 E HA 0.378 4.728 4.350 0.000 0.000 0.280 63 E C -0.808 175.818 176.600 0.043 0.000 0.930 63 E CA -0.368 56.053 56.400 0.035 0.000 0.765 63 E CB 1.397 31.140 29.700 0.073 0.000 1.219 63 E HN 0.244 nan 8.360 nan 0.000 0.434 64 E N 0.000 120.222 120.200 0.036 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.420 56.400 0.033 0.000 0.976 64 E CB 0.000 29.724 29.700 0.040 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440