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 3cjt_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK T 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 0.000 1 M C 0.000 176.298 176.300 -0.004 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.001 0.000 0.000 2 K N 1.104 121.511 120.400 0.011 0.000 2.185 2 K HA 0.779 5.100 4.320 0.002 0.000 0.240 2 K C -0.610 176.079 176.600 0.149 0.000 0.983 2 K CA -0.901 55.416 56.287 0.049 0.000 0.873 2 K CB 2.100 34.564 32.500 -0.060 0.000 1.118 2 K HN 0.262 nan 8.250 nan 0.000 0.441 3 K N 1.124 121.620 120.400 0.160 0.000 2.211 3 K HA 0.274 4.596 4.320 0.002 0.000 0.275 3 K C -0.761 175.934 176.600 0.158 0.000 1.024 3 K CA -0.610 55.755 56.287 0.131 0.000 0.887 3 K CB 1.406 33.956 32.500 0.083 0.000 1.084 3 K HN 0.137 nan 8.250 nan 0.000 0.463 4 V N 3.995 123.950 119.914 0.069 0.000 2.383 4 V HA 0.026 4.148 4.120 0.002 0.000 0.275 4 V C 1.093 177.140 176.094 -0.078 0.000 1.036 4 V CA -0.476 61.783 62.300 -0.068 0.000 0.889 4 V CB 1.073 32.824 31.823 -0.122 0.000 0.985 4 V HN 0.768 nan 8.190 nan 0.000 0.459 5 V N 1.643 121.483 119.914 -0.122 0.000 3.471 5 V HA 0.723 4.844 4.120 0.002 0.000 0.258 5 V C 0.663 176.606 176.094 -0.253 0.000 1.192 5 V CA 0.760 62.995 62.300 -0.109 0.000 1.116 5 V CB -0.074 31.740 31.823 -0.015 0.000 0.792 5 V HN 0.964 nan 8.190 nan 0.000 0.459 6 A N -0.684 121.911 122.820 -0.376 0.000 2.594 6 A HA 0.716 5.037 4.320 0.002 0.000 0.296 6 A C -1.392 176.003 177.584 -0.315 0.000 1.061 6 A CA 0.020 51.801 52.037 -0.426 0.000 0.689 6 A CB 2.017 20.473 19.000 -0.906 0.000 1.280 6 A HN 0.891 nan 8.150 nan 0.000 0.406 7 V N 3.002 122.788 119.914 -0.213 0.000 2.325 7 V HA 0.557 4.678 4.120 0.002 0.000 0.280 7 V C -0.918 175.100 176.094 -0.127 0.000 1.016 7 V CA -0.349 61.856 62.300 -0.158 0.000 0.818 7 V CB 1.072 32.831 31.823 -0.106 0.000 1.019 7 V HN 0.865 nan 8.190 nan 0.000 0.434 8 V N 7.353 127.181 119.914 -0.145 0.000 2.465 8 V HA 0.464 4.585 4.120 0.002 0.000 0.279 8 V C 0.233 176.268 176.094 -0.097 0.000 1.045 8 V CA -0.578 61.642 62.300 -0.132 0.000 0.938 8 V CB 1.586 33.298 31.823 -0.186 0.000 0.986 8 V HN 0.774 nan 8.190 nan 0.000 0.467 9 K N 5.947 126.303 120.400 -0.072 0.000 2.367 9 K HA 0.665 4.986 4.320 0.002 0.000 0.263 9 K C -1.199 175.369 176.600 -0.052 0.000 1.000 9 K CA -0.353 55.908 56.287 -0.043 0.000 0.891 9 K CB 1.373 33.860 32.500 -0.022 0.000 1.117 9 K HN 0.512 nan 8.250 nan 0.000 0.443 10 L N 2.023 123.216 121.223 -0.050 0.000 2.341 10 L HA 0.468 4.809 4.340 0.002 0.000 0.267 10 L C -0.397 176.462 176.870 -0.018 0.000 1.009 10 L CA -1.077 53.726 54.840 -0.062 0.000 0.819 10 L CB 2.109 44.093 42.059 -0.126 0.000 1.323 10 L HN 0.437 nan 8.230 nan 0.000 0.425 11 Q N 2.703 122.491 119.800 -0.020 0.000 2.310 11 Q HA 0.710 5.051 4.340 0.002 0.000 0.270 11 Q C -1.560 174.436 176.000 -0.006 0.000 1.025 11 Q CA -0.491 55.321 55.803 0.014 0.000 0.772 11 Q CB 2.909 31.662 28.738 0.025 0.000 1.253 11 Q HN 0.442 nan 8.270 nan 0.000 0.450 12 L N 2.882 124.121 121.223 0.025 0.000 2.388 12 L HA 0.606 4.947 4.340 0.002 0.000 0.264 12 L C -2.490 174.467 176.870 0.145 0.000 0.998 12 L CA -2.573 52.271 54.840 0.007 0.000 0.817 12 L CB 2.058 43.973 42.059 -0.240 0.000 1.338 12 L HN 0.361 nan 8.230 nan 0.000 0.414 13 P HA 0.088 nan 4.420 nan 0.000 0.268 13 P C -0.583 176.844 177.300 0.210 0.000 1.204 13 P CA -0.238 62.938 63.100 0.127 0.000 0.768 13 P CB 0.709 32.453 31.700 0.074 0.000 0.842 14 A N 3.507 126.413 122.820 0.144 0.000 2.546 14 A HA 0.404 4.726 4.320 0.002 0.000 0.243 14 A C 1.544 179.159 177.584 0.052 0.000 1.063 14 A CA 0.639 52.715 52.037 0.065 0.000 0.757 14 A CB -1.348 17.643 19.000 -0.015 0.000 0.991 14 A HN 0.886 nan 8.150 nan 0.000 0.503 15 G N 1.689 110.492 108.800 0.006 0.000 2.203 15 G HA2 -0.284 3.678 3.960 0.002 0.000 0.263 15 G HA3 -0.284 3.678 3.960 0.002 0.000 0.263 15 G C 0.355 175.298 174.900 0.072 0.000 1.012 15 G CA 1.073 46.179 45.100 0.010 0.000 0.749 15 G HN 0.897 nan 8.290 nan 0.000 0.512 16 K N -0.326 120.159 120.400 0.142 0.000 2.706 16 K HA 0.591 4.913 4.320 0.002 0.000 0.203 16 K C 0.815 177.458 176.600 0.073 0.000 1.102 16 K CA 0.255 56.594 56.287 0.088 0.000 1.058 16 K CB 1.055 33.593 32.500 0.064 0.000 0.779 16 K HN 0.568 nan 8.250 nan 0.000 0.483 17 A N 1.239 124.116 122.820 0.095 0.000 2.425 17 A HA 0.428 4.749 4.320 0.002 0.000 0.249 17 A C 0.461 178.035 177.584 -0.016 0.000 1.084 17 A CA 0.194 52.211 52.037 -0.033 0.000 0.781 17 A CB 0.083 18.983 19.000 -0.167 0.000 1.019 17 A HN 0.300 nan 8.150 nan 0.000 0.490 18 T N -0.708 113.833 114.554 -0.022 0.000 2.838 18 T HA 0.643 4.994 4.350 0.002 0.000 0.292 18 T C -2.510 172.190 174.700 -0.000 0.000 1.113 18 T CA -1.389 60.708 62.100 -0.005 0.000 1.008 18 T CB 1.344 70.210 68.868 -0.003 0.000 1.259 18 T HN 0.187 nan 8.240 nan 0.000 0.520 19 P HA 0.144 nan 4.420 nan 0.000 0.220 19 P C 0.596 177.887 177.300 -0.015 0.000 1.148 19 P CA 0.763 63.864 63.100 0.001 0.000 0.803 19 P CB -0.401 31.301 31.700 0.004 0.000 0.782 20 A N 0.655 123.465 122.820 -0.016 0.000 2.466 20 A HA 0.255 4.576 4.320 0.002 0.000 0.238 20 A C -2.053 175.511 177.584 -0.034 0.000 1.074 20 A CA -0.945 51.078 52.037 -0.022 0.000 0.774 20 A CB -1.240 17.750 19.000 -0.017 0.000 1.015 20 A HN 0.048 nan 8.150 nan 0.000 0.498 21 P HA 0.041 nan 4.420 nan 0.000 0.263 21 P C -1.828 175.441 177.300 -0.051 0.000 1.175 21 P CA -0.307 62.764 63.100 -0.047 0.000 0.761 21 P CB 0.014 31.691 31.700 -0.039 0.000 0.794 22 P HA 0.007 nan 4.420 nan 0.000 0.245 22 P C 1.070 178.307 177.300 -0.105 0.000 1.203 22 P CA 0.359 63.410 63.100 -0.081 0.000 0.792 22 P CB 0.126 31.773 31.700 -0.089 0.000 0.997 23 V N 0.770 120.623 119.914 -0.102 0.000 2.261 23 V HA -0.173 3.948 4.120 0.002 0.000 0.246 23 V C 2.654 178.672 176.094 -0.126 0.000 1.047 23 V CA 2.456 64.678 62.300 -0.130 0.000 1.015 23 V CB -1.820 29.979 31.823 -0.041 0.000 0.642 23 V HN 0.178 nan 8.190 nan 0.000 0.446 24 G N 1.410 110.164 108.800 -0.078 0.000 2.628 24 G HA2 -0.253 3.709 3.960 0.002 0.000 0.217 24 G HA3 -0.253 3.709 3.960 0.002 0.000 0.217 24 G C 0.055 174.908 174.900 -0.079 0.000 1.240 24 G CA 1.520 46.581 45.100 -0.065 0.000 0.792 24 G HN 0.556 nan 8.290 nan 0.000 0.593 25 P HA -0.123 nan 4.420 nan 0.000 0.215 25 P C 2.156 179.400 177.300 -0.093 0.000 1.157 25 P CA 2.382 65.436 63.100 -0.078 0.000 0.874 25 P CB -0.400 31.260 31.700 -0.067 0.000 0.790 26 A N -0.796 121.958 122.820 -0.110 0.000 1.883 26 A HA -0.175 4.146 4.320 0.002 0.000 0.217 26 A C 2.211 179.727 177.584 -0.113 0.000 1.186 26 A CA 1.890 53.856 52.037 -0.119 0.000 0.624 26 A CB -1.459 17.437 19.000 -0.173 0.000 0.822 26 A HN 0.122 nan 8.150 nan 0.000 0.444 27 L N -1.034 120.081 121.223 -0.180 0.000 2.253 27 L HA 0.180 4.522 4.340 0.002 0.000 0.205 27 L C 2.717 179.532 176.870 -0.092 0.000 1.078 27 L CA 1.422 56.148 54.840 -0.189 0.000 0.805 27 L CB -1.103 40.744 42.059 -0.353 0.000 0.963 27 L HN 0.361 nan 8.230 nan 0.000 0.459 28 G N -0.248 108.496 108.800 -0.092 0.000 2.442 28 G HA2 -0.332 3.629 3.960 0.002 0.000 0.219 28 G HA3 -0.332 3.629 3.960 0.002 0.000 0.219 28 G C 1.405 176.258 174.900 -0.078 0.000 1.141 28 G CA 0.927 45.988 45.100 -0.066 0.000 0.763 28 G HN 0.587 nan 8.290 nan 0.000 0.554 29 Q N -0.772 118.952 119.800 -0.125 0.000 2.364 29 Q HA -0.038 4.303 4.340 0.002 0.000 0.207 29 Q C 1.352 177.130 176.000 -0.371 0.000 0.970 29 Q CA 1.381 57.046 55.803 -0.231 0.000 0.888 29 Q CB -0.286 28.286 28.738 -0.276 0.000 0.951 29 Q HN 0.636 nan 8.270 nan 0.000 0.469 30 H N -1.009 118.027 119.070 -0.057 0.000 2.592 30 H HA 0.334 4.891 4.556 0.002 0.000 0.279 30 H C 0.716 176.035 175.328 -0.015 0.000 1.089 30 H CA 0.190 56.214 56.048 -0.041 0.000 1.150 30 H CB 1.313 31.040 29.762 -0.060 0.000 1.575 30 H HN 0.473 nan 8.280 nan 0.000 0.547 31 G N 0.588 109.421 108.800 0.054 0.000 2.168 31 G HA2 -0.317 3.644 3.960 0.002 0.000 0.263 31 G HA3 -0.317 3.644 3.960 0.002 0.000 0.263 31 G C 0.587 175.538 174.900 0.084 0.000 0.977 31 G CA 0.217 45.351 45.100 0.056 0.000 0.659 31 G HN 0.661 nan 8.290 nan 0.000 0.533 32 A N -0.315 122.551 122.820 0.077 0.000 2.366 32 A HA 0.569 4.890 4.320 0.002 0.000 0.249 32 A C 0.698 178.338 177.584 0.094 0.000 1.084 32 A CA 0.099 52.204 52.037 0.113 0.000 0.794 32 A CB 0.299 19.288 19.000 -0.018 0.000 1.034 32 A HN 0.470 nan 8.150 nan 0.000 0.491 33 N N 1.290 120.149 118.700 0.265 0.000 2.415 33 N HA 0.117 4.858 4.740 0.002 0.000 0.250 33 N C 0.904 176.515 175.510 0.168 0.000 1.127 33 N CA 0.016 53.219 53.050 0.255 0.000 0.945 33 N CB 0.182 38.882 38.487 0.356 0.000 1.196 33 N HN 0.571 nan 8.380 nan 0.000 0.499 34 I N 2.808 123.419 120.570 0.068 0.000 2.142 34 I HA -0.298 3.874 4.170 0.002 0.000 0.240 34 I C 2.196 178.388 176.117 0.126 0.000 1.078 34 I CA 1.043 62.368 61.300 0.042 0.000 1.343 34 I CB -0.025 37.980 38.000 0.007 0.000 1.046 34 I HN 0.513 nan 8.210 nan 0.000 0.405 35 M N -0.152 119.519 119.600 0.118 0.000 2.213 35 M HA -0.173 4.308 4.480 0.002 0.000 0.263 35 M C 2.173 178.570 176.300 0.161 0.000 1.062 35 M CA 1.612 56.980 55.300 0.114 0.000 1.105 35 M CB -1.182 31.469 32.600 0.086 0.000 1.385 35 M HN 0.290 nan 8.290 nan 0.000 0.417 36 E N -0.454 119.895 120.200 0.248 0.000 2.077 36 E HA -0.219 4.133 4.350 0.002 0.000 0.193 36 E C 1.867 178.738 176.600 0.453 0.000 0.989 36 E CA 1.284 57.890 56.400 0.343 0.000 0.800 36 E CB -0.310 29.650 29.700 0.433 0.000 0.746 36 E HN 0.442 nan 8.360 nan 0.000 0.452 37 F N 1.282 121.421 119.950 0.314 0.000 2.146 37 F HA -0.185 4.343 4.527 0.002 0.000 0.298 37 F C 2.095 177.910 175.800 0.024 0.000 1.096 37 F CA 0.909 58.965 58.000 0.094 0.000 1.275 37 F CB -0.320 38.429 39.000 -0.418 0.000 1.008 37 F HN -0.227 nan 8.300 nan 0.000 0.480 38 V N 1.293 121.155 119.914 -0.088 0.000 2.252 38 V HA -0.344 3.777 4.120 0.002 0.000 0.249 38 V C 2.577 178.606 176.094 -0.108 0.000 1.056 38 V CA 2.273 64.478 62.300 -0.158 0.000 1.022 38 V CB -0.703 31.118 31.823 -0.003 0.000 0.641 38 V HN 0.258 nan 8.190 nan 0.000 0.445 39 K N 0.145 120.541 120.400 -0.007 0.000 2.097 39 K HA -0.032 4.289 4.320 0.002 0.000 0.205 39 K C 2.267 178.887 176.600 0.033 0.000 1.050 39 K CA 1.503 57.803 56.287 0.022 0.000 0.938 39 K CB -0.766 31.766 32.500 0.053 0.000 0.718 39 K HN 0.489 nan 8.250 nan 0.000 0.442 40 A N 0.975 123.841 122.820 0.076 0.000 1.877 40 A HA -0.154 4.168 4.320 0.002 0.000 0.216 40 A C 2.126 179.815 177.584 0.176 0.000 1.186 40 A CA 1.252 53.412 52.037 0.205 0.000 0.620 40 A CB -0.747 18.535 19.000 0.470 0.000 0.822 40 A HN 0.305 nan 8.150 nan 0.000 0.443 41 F N 1.236 120.968 119.950 -0.363 0.000 2.146 41 F HA -0.165 4.363 4.527 0.002 0.000 0.298 41 F C 1.912 177.595 175.800 -0.196 0.000 1.096 41 F CA 1.978 59.698 58.000 -0.467 0.000 1.275 41 F CB -0.173 38.142 39.000 -1.142 0.000 1.008 41 F HN 0.188 nan 8.300 nan 0.000 0.480 42 N N 0.733 119.387 118.700 -0.077 0.000 2.244 42 N HA -0.084 4.658 4.740 0.002 0.000 0.183 42 N C 1.896 177.342 175.510 -0.108 0.000 1.016 42 N CA 1.226 54.225 53.050 -0.084 0.000 0.866 42 N CB -0.620 37.873 38.487 0.010 0.000 0.980 42 N HN 0.445 nan 8.380 nan 0.000 0.430 43 A N 0.622 123.405 122.820 -0.063 0.000 1.897 43 A HA 0.141 4.462 4.320 0.002 0.000 0.215 43 A C 2.277 179.823 177.584 -0.064 0.000 1.181 43 A CA 1.569 53.583 52.037 -0.039 0.000 0.620 43 A CB -0.710 18.293 19.000 0.005 0.000 0.821 43 A HN 0.269 nan 8.150 nan 0.000 0.443 44 A N -0.326 122.448 122.820 -0.077 0.000 1.969 44 A HA -0.011 4.310 4.320 0.002 0.000 0.218 44 A C 1.966 179.448 177.584 -0.170 0.000 1.169 44 A CA 2.040 54.025 52.037 -0.086 0.000 0.635 44 A CB -0.885 18.115 19.000 -0.000 0.000 0.810 44 A HN 0.809 nan 8.150 nan 0.000 0.445 45 T N -4.097 110.279 114.554 -0.297 0.000 3.269 45 T HA 0.626 4.978 4.350 0.002 0.000 0.269 45 T C 0.990 175.584 174.700 -0.176 0.000 0.993 45 T CA 0.473 62.390 62.100 -0.304 0.000 0.909 45 T CB 0.551 69.064 68.868 -0.591 0.000 1.115 45 T HN 0.373 nan 8.240 nan 0.000 0.543 46 A N 2.878 125.628 122.820 -0.117 0.000 1.975 46 A HA -0.007 4.315 4.320 0.002 0.000 0.215 46 A C 2.333 179.887 177.584 -0.051 0.000 1.170 46 A CA 0.905 52.901 52.037 -0.068 0.000 0.656 46 A CB -0.418 18.553 19.000 -0.049 0.000 0.821 46 A HN 0.689 nan 8.150 nan 0.000 0.449 47 N N 0.243 118.911 118.700 -0.053 0.000 2.459 47 N HA -0.070 4.671 4.740 0.002 0.000 0.181 47 N C 1.102 176.592 175.510 -0.033 0.000 1.046 47 N CA 0.959 53.986 53.050 -0.038 0.000 0.904 47 N CB -0.446 38.020 38.487 -0.035 0.000 0.964 47 N HN 0.543 nan 8.380 nan 0.000 0.444 48 M N 0.371 119.946 119.600 -0.043 0.000 2.530 48 M HA 0.238 4.719 4.480 0.002 0.000 0.231 48 M C 0.571 176.860 176.300 -0.018 0.000 1.180 48 M CA -0.221 55.060 55.300 -0.032 0.000 0.985 48 M CB -0.114 32.460 32.600 -0.044 0.000 1.623 48 M HN 0.012 nan 8.290 nan 0.000 0.475 49 G N 2.696 111.486 108.800 -0.017 0.000 2.465 49 G HA2 -0.224 3.737 3.960 0.002 0.000 0.310 49 G HA3 -0.224 3.737 3.960 0.002 0.000 0.310 49 G C 0.276 175.177 174.900 0.000 0.000 0.299 49 G CA 1.133 46.229 45.100 -0.008 0.000 1.113 49 G HN 0.758 nan 8.290 nan 0.000 0.469 50 D N -1.946 118.458 120.400 0.006 0.000 2.619 50 D HA -0.140 4.501 4.640 0.002 0.000 0.181 50 D C 1.164 177.477 176.300 0.022 0.000 0.913 50 D CA 1.691 55.700 54.000 0.015 0.000 0.996 50 D CB -1.445 39.362 40.800 0.012 0.000 1.043 50 D HN 1.370 nan 8.370 nan 0.000 0.466 51 A N 0.552 123.384 122.820 0.021 0.000 2.386 51 A HA 0.476 4.797 4.320 0.002 0.000 0.248 51 A C 0.562 178.176 177.584 0.050 0.000 1.082 51 A CA -0.157 51.897 52.037 0.028 0.000 0.789 51 A CB 0.324 19.336 19.000 0.020 0.000 1.025 51 A HN 0.225 nan 8.150 nan 0.000 0.490 52 I N 2.275 122.877 120.570 0.053 0.000 2.436 52 I HA 0.141 4.312 4.170 0.002 0.000 0.289 52 I C -0.143 176.030 176.117 0.094 0.000 1.083 52 I CA 0.129 61.473 61.300 0.073 0.000 1.372 52 I CB 0.357 38.389 38.000 0.054 0.000 1.408 52 I HN 0.208 nan 8.210 nan 0.000 0.516 53 V N 9.641 129.648 119.914 0.156 0.000 2.311 53 V HA 0.271 4.392 4.120 0.002 0.000 0.275 53 V C -2.199 174.029 176.094 0.223 0.000 1.022 53 V CA -1.729 60.689 62.300 0.197 0.000 0.830 53 V CB 1.369 33.342 31.823 0.249 0.000 1.012 53 V HN 0.575 nan 8.190 nan 0.000 0.452 54 P HA 0.216 nan 4.420 nan 0.000 0.276 54 P C -0.694 176.720 177.300 0.191 0.000 1.253 54 P CA 0.186 63.367 63.100 0.134 0.000 0.766 54 P CB 1.219 32.975 31.700 0.092 0.000 0.845 55 V N 3.859 123.885 119.914 0.186 0.000 2.588 55 V HA 0.342 4.463 4.120 0.002 0.000 0.304 55 V C -0.815 175.371 176.094 0.153 0.000 1.042 55 V CA -0.638 61.814 62.300 0.254 0.000 0.877 55 V CB 1.899 33.953 31.823 0.384 0.000 0.996 55 V HN 0.391 nan 8.190 nan 0.000 0.425 56 E N 6.282 126.596 120.200 0.189 0.000 2.145 56 E HA 0.444 4.795 4.350 0.002 0.000 0.262 56 E C -1.327 175.365 176.600 0.155 0.000 0.883 56 E CA -0.498 55.970 56.400 0.113 0.000 0.748 56 E CB 2.002 31.757 29.700 0.092 0.000 1.140 56 E HN 0.566 nan 8.360 nan 0.000 0.417 57 I N 2.017 122.609 120.570 0.035 0.000 2.359 57 I HA 0.156 4.327 4.170 0.002 0.000 0.294 57 I C 0.246 176.336 176.117 -0.046 0.000 0.987 57 I CA -0.197 61.120 61.300 0.029 0.000 1.225 57 I CB 1.693 39.535 38.000 -0.265 0.000 1.366 57 I HN 0.216 nan 8.210 nan 0.000 0.466 58 T N 7.161 121.718 114.554 0.004 0.000 2.770 58 T HA 0.594 4.945 4.350 0.002 0.000 0.297 58 T C -0.007 174.497 174.700 -0.327 0.000 0.997 58 T CA -0.260 61.727 62.100 -0.190 0.000 0.949 58 T CB 0.156 68.913 68.868 -0.185 0.000 0.941 58 T HN 0.251 nan 8.240 nan 0.000 0.457 59 I N 3.761 124.101 120.570 -0.383 0.000 2.359 59 I HA 0.428 4.599 4.170 0.002 0.000 0.294 59 I C -0.475 175.411 176.117 -0.385 0.000 0.987 59 I CA -0.967 60.172 61.300 -0.267 0.000 1.225 59 I CB 0.980 38.875 38.000 -0.176 0.000 1.366 59 I HN 0.547 nan 8.210 nan 0.000 0.466 60 Y N 3.084 123.415 120.300 0.052 0.000 2.496 60 Y HA 0.462 5.013 4.550 0.002 0.000 0.325 60 Y C 1.335 177.259 175.900 0.040 0.000 1.271 60 Y CA -0.605 57.516 58.100 0.035 0.000 1.368 60 Y CB 0.885 39.369 38.460 0.040 0.000 1.415 60 Y HN 0.585 nan 8.280 nan 0.000 0.527 61 A N 0.063 123.008 122.820 0.209 0.000 2.014 61 A HA -0.127 4.194 4.320 0.002 0.000 0.218 61 A C 1.342 178.996 177.584 0.116 0.000 1.163 61 A CA 1.539 53.652 52.037 0.127 0.000 0.652 61 A CB -0.759 18.298 19.000 0.096 0.000 0.808 61 A HN 0.803 nan 8.150 nan 0.000 0.449 62 D N -2.031 118.446 120.400 0.128 0.000 2.319 62 D HA 0.104 4.746 4.640 0.002 0.000 0.230 62 D C 0.778 177.149 176.300 0.118 0.000 1.094 62 D CA -0.006 54.051 54.000 0.095 0.000 0.856 62 D CB -0.205 40.629 40.800 0.057 0.000 0.915 62 D HN 0.333 nan 8.370 nan 0.000 0.517 63 R N -1.027 119.568 120.500 0.159 0.000 3.749 63 R HA -0.187 4.154 4.340 0.002 0.000 0.476 63 R C 0.615 177.073 176.300 0.262 0.000 0.814 63 R CA 1.128 57.337 56.100 0.182 0.000 1.494 63 R CB -2.481 27.902 30.300 0.140 0.000 2.164 63 R HN 0.449 nan 8.270 nan 0.000 0.473 64 S N 0.380 116.230 115.700 0.249 0.000 2.598 64 S HA 0.496 4.967 4.470 0.002 0.000 0.256 64 S C 0.182 175.072 174.600 0.483 0.000 1.350 64 S CA 0.131 58.475 58.200 0.240 0.000 0.984 64 S CB 0.578 63.825 63.200 0.078 0.000 0.930 64 S HN 0.498 nan 8.310 nan 0.000 0.577 65 F N -2.459 117.675 119.950 0.307 0.000 2.668 65 F HA 0.764 5.292 4.527 0.002 0.000 0.309 65 F C -0.660 175.354 175.800 0.358 0.000 1.117 65 F CA -0.666 57.532 58.000 0.330 0.000 0.951 65 F CB 1.256 40.371 39.000 0.190 0.000 1.323 65 F HN 0.859 nan 8.300 nan 0.000 0.451 66 T N -0.116 114.766 114.554 0.546 0.000 2.901 66 T HA 0.880 5.231 4.350 0.002 0.000 0.293 66 T C -1.168 173.832 174.700 0.500 0.000 1.084 66 T CA -0.743 61.590 62.100 0.388 0.000 1.008 66 T CB 2.313 71.316 68.868 0.226 0.000 1.170 66 T HN 1.247 nan 8.240 nan 0.000 0.509 67 F N -1.130 118.997 119.950 0.295 0.000 2.662 67 F HA 0.859 5.387 4.527 0.002 0.000 0.312 67 F C -1.991 173.927 175.800 0.197 0.000 1.113 67 F CA -1.530 56.625 58.000 0.259 0.000 0.951 67 F CB 1.275 40.507 39.000 0.387 0.000 1.344 67 F HN 0.489 nan 8.300 nan 0.000 0.462 68 V N 1.387 121.513 119.914 0.353 0.000 2.524 68 V HA 0.538 4.659 4.120 0.002 0.000 0.297 68 V C -0.351 175.921 176.094 0.297 0.000 1.035 68 V CA -0.383 62.040 62.300 0.206 0.000 0.867 68 V CB 1.609 33.500 31.823 0.113 0.000 1.004 68 V HN 1.105 nan 8.190 nan 0.000 0.426 69 T N 2.087 116.810 114.554 0.281 0.000 2.922 69 T HA 0.675 5.027 4.350 0.002 0.000 0.285 69 T C -0.435 174.348 174.700 0.138 0.000 1.005 69 T CA -0.767 61.483 62.100 0.250 0.000 1.061 69 T CB 1.813 70.816 68.868 0.225 0.000 1.007 69 T HN 0.547 nan 8.240 nan 0.000 0.502 70 K N 0.900 121.373 120.400 0.122 0.000 2.295 70 K HA 0.543 4.864 4.320 0.002 0.000 0.239 70 K C 0.236 176.871 176.600 0.059 0.000 0.991 70 K CA -0.963 55.371 56.287 0.079 0.000 0.845 70 K CB 1.732 34.276 32.500 0.074 0.000 1.197 70 K HN 0.704 nan 8.250 nan 0.000 0.441 71 T N 0.000 114.579 114.554 0.041 0.000 0.000 71 T HA 0.000 4.351 4.350 0.002 0.000 0.000 71 T CA 0.000 62.117 62.100 0.028 0.000 0.000 71 T CB 0.000 68.880 68.868 0.020 0.000 0.000 71 T HN 0.000 nan 8.240 nan 0.000 0.000