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 2o6p_1_B DATA FIRST_RESID 28 DATA SEQUENCE GSDSGTLNYE VYKYNTNDTS IANDYFNKPA KYIKKNGKLY VQITVNHSHW DATA SEQUENCE ITGMSIEGHK ENIISKNTAK DERTSEFEVS KLNGKIDGKI DVYIDEKVNG DATA SEQUENCE KPFKYDHHYN ITYKFNGPT 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.901 174.900 0.002 0.000 0.946 28 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 29 S N -1.229 114.485 115.700 0.024 0.000 2.486 29 S HA 0.365 4.835 4.470 0.000 0.000 0.220 29 S C 0.267 174.891 174.600 0.040 0.000 1.011 29 S CA 1.488 59.706 58.200 0.030 0.000 0.921 29 S CB 0.348 63.571 63.200 0.039 0.000 0.785 29 S HN 0.713 nan 8.310 nan 0.000 0.517 30 D N 0.040 120.471 120.400 0.052 0.000 2.706 30 D HA 0.535 5.176 4.640 0.000 0.000 0.225 30 D C -1.544 174.750 176.300 -0.009 0.000 1.241 30 D CA -0.078 53.962 54.000 0.067 0.000 0.784 30 D CB 2.070 42.976 40.800 0.177 0.000 1.521 30 D HN 0.303 nan 8.370 nan 0.000 0.461 31 S N 0.681 116.276 115.700 -0.175 0.000 2.570 31 S HA 0.978 5.448 4.470 0.000 0.000 0.270 31 S C -0.259 173.897 174.600 -0.740 0.000 1.149 31 S CA -0.146 57.736 58.200 -0.529 0.000 0.837 31 S CB 1.906 64.929 63.200 -0.294 0.000 1.124 31 S HN 0.889 nan 8.310 nan 0.000 0.465 32 G N 0.507 108.606 108.800 -1.168 0.000 2.430 32 G HA2 0.584 4.544 3.960 0.000 0.000 0.300 32 G HA3 0.584 4.544 3.960 0.000 0.000 0.300 32 G C -0.688 174.036 174.900 -0.294 0.000 1.330 32 G CA -0.030 44.724 45.100 -0.575 0.000 0.813 32 G HN 1.420 nan 8.290 nan 0.000 0.487 33 T N -1.762 112.805 114.554 0.021 0.000 2.904 33 T HA 0.606 4.956 4.350 0.000 0.000 0.290 33 T C -0.459 174.406 174.700 0.274 0.000 1.018 33 T CA -0.340 61.835 62.100 0.125 0.000 1.075 33 T CB 1.777 70.709 68.868 0.108 0.000 0.986 33 T HN 1.202 nan 8.240 nan 0.000 0.523 34 L N 2.410 123.798 121.223 0.274 0.000 2.415 34 L HA 0.515 4.855 4.340 0.000 0.000 0.268 34 L C -0.629 176.454 176.870 0.355 0.000 0.984 34 L CA -0.621 54.405 54.840 0.310 0.000 0.853 34 L CB 1.438 43.669 42.059 0.287 0.000 1.215 34 L HN 0.812 nan 8.230 nan 0.000 0.419 35 N N 3.572 122.447 118.700 0.291 0.000 2.513 35 N HA 0.458 5.198 4.740 0.000 0.000 0.268 35 N C -1.248 174.489 175.510 0.378 0.000 1.180 35 N CA 0.373 53.585 53.050 0.270 0.000 0.948 35 N CB 0.460 39.036 38.487 0.149 0.000 1.083 35 N HN 0.531 nan 8.380 nan 0.000 0.455 36 Y N -0.674 119.676 120.300 0.084 0.000 2.713 36 Y HA 0.592 5.142 4.550 0.000 0.000 0.335 36 Y C -1.321 174.509 175.900 -0.117 0.000 1.222 36 Y CA -1.193 56.897 58.100 -0.017 0.000 1.061 36 Y CB 0.756 39.241 38.460 0.042 0.000 1.314 36 Y HN 0.522 nan 8.280 nan 0.000 0.453 37 E N 0.837 120.822 120.200 -0.358 0.000 2.383 37 E HA 0.696 5.046 4.350 0.000 0.000 0.275 37 E C -2.015 174.235 176.600 -0.583 0.000 0.918 37 E CA -1.163 54.937 56.400 -0.500 0.000 0.764 37 E CB 2.863 32.336 29.700 -0.378 0.000 1.252 37 E HN 0.654 nan 8.360 nan 0.000 0.449 38 V N 4.069 123.671 119.914 -0.520 0.000 2.370 38 V HA 0.317 4.437 4.120 0.000 0.000 0.279 38 V C -0.903 175.032 176.094 -0.265 0.000 1.029 38 V CA -0.519 61.422 62.300 -0.599 0.000 0.870 38 V CB 0.341 31.699 31.823 -0.775 0.000 0.984 38 V HN 0.529 nan 8.190 nan 0.000 0.451 39 Y N 2.532 122.653 120.300 -0.298 0.000 2.420 39 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 39 Y C 0.519 176.328 175.900 -0.152 0.000 1.094 39 Y CA -2.109 55.879 58.100 -0.188 0.000 1.126 39 Y CB 1.185 39.556 38.460 -0.148 0.000 1.217 39 Y HN 0.557 nan 8.280 nan 0.000 0.462 40 K N 2.225 122.657 120.400 0.053 0.000 2.489 40 K HA -0.072 4.248 4.320 0.000 0.000 0.278 40 K C -0.568 176.081 176.600 0.082 0.000 1.000 40 K CA -0.032 56.268 56.287 0.023 0.000 1.012 40 K CB 0.138 32.624 32.500 -0.023 0.000 0.903 40 K HN 0.766 nan 8.250 nan 0.000 0.485 41 Y N 5.347 125.639 120.300 -0.012 0.000 2.881 41 Y HA -0.244 4.306 4.550 0.000 0.000 0.335 41 Y C 0.276 176.183 175.900 0.012 0.000 1.263 41 Y CA 0.805 58.913 58.100 0.012 0.000 1.572 41 Y CB 0.148 38.629 38.460 0.035 0.000 1.237 41 Y HN 0.940 nan 8.280 nan 0.000 0.568 42 N N 2.230 120.620 118.700 -0.516 0.000 2.741 42 N HA -0.215 4.525 4.740 0.000 0.000 0.250 42 N C -0.463 174.923 175.510 -0.207 0.000 1.115 42 N CA 1.438 54.219 53.050 -0.448 0.000 0.724 42 N CB -1.316 36.800 38.487 -0.618 0.000 1.090 42 N HN 0.828 nan 8.380 nan 0.000 0.558 43 T N -4.255 110.216 114.554 -0.139 0.000 2.858 43 T HA 0.512 4.862 4.350 0.000 0.000 0.285 43 T C 0.533 175.089 174.700 -0.241 0.000 1.052 43 T CA -0.753 61.253 62.100 -0.157 0.000 1.009 43 T CB 1.536 70.315 68.868 -0.147 0.000 1.241 43 T HN -0.043 nan 8.240 nan 0.000 0.542 44 N N 0.747 119.220 118.700 -0.379 0.000 2.238 44 N HA 0.179 4.919 4.740 0.000 0.000 0.222 44 N C -1.078 173.872 175.510 -0.934 0.000 1.133 44 N CA -0.105 52.483 53.050 -0.770 0.000 0.854 44 N CB 0.328 38.559 38.487 -0.427 0.000 1.041 44 N HN 0.567 nan 8.380 nan 0.000 0.510 45 D N 0.954 121.008 120.400 -0.577 0.000 2.210 45 D HA 0.133 4.773 4.640 0.000 0.000 0.249 45 D C 0.254 176.402 176.300 -0.253 0.000 1.078 45 D CA 0.089 53.874 54.000 -0.357 0.000 0.875 45 D CB 1.140 41.825 40.800 -0.191 0.000 1.175 45 D HN -0.110 nan 8.370 nan 0.000 0.440 46 T N 1.269 115.751 114.554 -0.120 0.000 2.908 46 T HA 0.053 4.403 4.350 0.000 0.000 0.301 46 T C 0.691 175.389 174.700 -0.003 0.000 1.019 46 T CA 0.134 62.259 62.100 0.041 0.000 1.152 46 T CB 0.476 69.353 68.868 0.014 0.000 0.966 46 T HN 0.213 nan 8.240 nan 0.000 0.540 47 S N 1.680 117.384 115.700 0.008 0.000 2.592 47 S HA 0.234 4.704 4.470 0.000 0.000 0.271 47 S C 1.628 176.210 174.600 -0.031 0.000 1.326 47 S CA -0.875 57.300 58.200 -0.041 0.000 1.024 47 S CB 0.109 63.261 63.200 -0.078 0.000 0.921 47 S HN 0.595 nan 8.310 nan 0.000 0.527 48 I N 3.345 123.886 120.570 -0.049 0.000 2.423 48 I HA -0.189 3.981 4.170 0.000 0.000 0.254 48 I C 2.495 178.676 176.117 0.107 0.000 1.151 48 I CA 1.384 62.681 61.300 -0.005 0.000 1.421 48 I CB -0.468 37.502 38.000 -0.050 0.000 1.079 48 I HN 0.800 nan 8.210 nan 0.000 0.431 49 A N 0.642 123.518 122.820 0.095 0.000 2.019 49 A HA -0.252 4.068 4.320 0.000 0.000 0.219 49 A C 1.997 179.824 177.584 0.405 0.000 1.164 49 A CA 1.973 54.191 52.037 0.300 0.000 0.644 49 A CB -0.809 18.329 19.000 0.230 0.000 0.805 49 A HN 0.488 nan 8.150 nan 0.000 0.449 50 N N 0.646 119.435 118.700 0.148 0.000 2.192 50 N HA -0.175 4.565 4.740 0.000 0.000 0.188 50 N C 1.038 176.622 175.510 0.123 0.000 1.013 50 N CA 1.777 54.876 53.050 0.081 0.000 0.863 50 N CB -0.268 38.191 38.487 -0.046 0.000 0.990 50 N HN 0.416 nan 8.380 nan 0.000 0.430 51 D N -1.090 119.319 120.400 0.014 0.000 2.263 51 D HA -0.134 4.506 4.640 0.000 0.000 0.208 51 D C 0.738 176.874 176.300 -0.274 0.000 0.971 51 D CA 0.821 54.706 54.000 -0.191 0.000 0.867 51 D CB -0.141 40.430 40.800 -0.382 0.000 0.929 51 D HN 0.522 nan 8.370 nan 0.000 0.492 52 Y N -1.102 119.287 120.300 0.149 0.000 2.490 52 Y HA 0.149 4.699 4.550 0.000 0.000 0.281 52 Y C 0.314 176.190 175.900 -0.040 0.000 1.174 52 Y CA -0.050 58.087 58.100 0.062 0.000 1.295 52 Y CB -0.007 38.466 38.460 0.021 0.000 1.062 52 Y HN -0.199 nan 8.280 nan 0.000 0.522 53 F N 0.967 121.020 119.950 0.171 0.000 2.361 53 F HA 0.311 4.838 4.527 0.000 0.000 0.364 53 F C 0.028 175.918 175.800 0.150 0.000 1.117 53 F CA -1.309 56.829 58.000 0.230 0.000 1.071 53 F CB 0.484 39.655 39.000 0.286 0.000 1.188 53 F HN -0.147 nan 8.300 nan 0.000 0.464 54 N N 4.033 122.905 118.700 0.287 0.000 2.492 54 N HA 0.145 4.885 4.740 0.000 0.000 0.260 54 N C -0.458 175.212 175.510 0.266 0.000 1.215 54 N CA 0.008 53.179 53.050 0.202 0.000 0.923 54 N CB 0.629 39.207 38.487 0.151 0.000 1.092 54 N HN 0.333 nan 8.380 nan 0.000 0.448 55 K N 1.951 122.435 120.400 0.139 0.000 2.316 55 K HA 0.525 4.846 4.320 0.000 0.000 0.251 55 K C -2.080 174.596 176.600 0.126 0.000 0.934 55 K CA -1.371 54.988 56.287 0.120 0.000 0.802 55 K CB 1.435 33.911 32.500 -0.041 0.000 1.171 55 K HN 0.471 nan 8.250 nan 0.000 0.426 56 P HA 0.411 nan 4.420 nan 0.000 0.279 56 P C -0.598 176.922 177.300 0.368 0.000 1.276 56 P CA -0.562 62.704 63.100 0.276 0.000 0.801 56 P CB 0.820 32.644 31.700 0.207 0.000 1.127 57 A N 0.538 123.644 122.820 0.476 0.000 2.301 57 A HA 0.521 4.841 4.320 0.000 0.000 0.287 57 A C 0.082 177.773 177.584 0.179 0.000 1.274 57 A CA -0.391 51.810 52.037 0.273 0.000 0.865 57 A CB 0.259 19.290 19.000 0.051 0.000 1.324 57 A HN 0.646 nan 8.150 nan 0.000 0.508 58 K N -0.773 119.692 120.400 0.109 0.000 2.318 58 K HA 0.548 4.868 4.320 0.000 0.000 0.249 58 K C -1.718 174.924 176.600 0.070 0.000 0.942 58 K CA -0.563 55.755 56.287 0.052 0.000 0.808 58 K CB 1.436 33.935 32.500 -0.002 0.000 1.189 58 K HN 0.728 nan 8.250 nan 0.000 0.428 59 Y N 1.487 121.785 120.300 -0.003 0.000 2.487 59 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 59 Y C -0.899 175.007 175.900 0.009 0.000 1.076 59 Y CA -1.148 56.940 58.100 -0.021 0.000 1.115 59 Y CB 1.074 39.502 38.460 -0.054 0.000 1.235 59 Y HN 0.304 nan 8.280 nan 0.000 0.468 60 I N 3.249 123.908 120.570 0.149 0.000 2.499 60 I HA 0.344 4.514 4.170 0.000 0.000 0.288 60 I C -1.116 175.157 176.117 0.259 0.000 1.048 60 I CA -1.116 60.236 61.300 0.088 0.000 1.062 60 I CB 2.315 40.316 38.000 0.001 0.000 1.238 60 I HN 0.628 nan 8.210 nan 0.000 0.426 61 K N 7.077 127.611 120.400 0.223 0.000 2.263 61 K HA 0.508 4.828 4.320 0.000 0.000 0.272 61 K C -0.907 175.777 176.600 0.140 0.000 1.033 61 K CA -0.711 55.697 56.287 0.202 0.000 0.884 61 K CB 1.550 34.152 32.500 0.170 0.000 1.107 61 K HN 0.554 nan 8.250 nan 0.000 0.460 62 K N 0.941 121.448 120.400 0.179 0.000 2.523 62 K HA 0.304 4.624 4.320 0.000 0.000 0.257 62 K C -0.762 175.918 176.600 0.134 0.000 0.932 62 K CA -0.944 55.403 56.287 0.100 0.000 0.812 62 K CB 1.307 33.805 32.500 -0.003 0.000 1.326 62 K HN 0.547 nan 8.250 nan 0.000 0.433 63 N N 0.997 119.739 118.700 0.071 0.000 2.721 63 N HA -0.240 4.500 4.740 0.000 0.000 0.249 63 N C 0.572 176.122 175.510 0.066 0.000 1.072 63 N CA 0.852 53.939 53.050 0.062 0.000 0.710 63 N CB -1.171 37.353 38.487 0.062 0.000 0.993 63 N HN 1.149 nan 8.380 nan 0.000 0.547 64 G N -1.412 107.422 108.800 0.058 0.000 2.155 64 G HA2 -0.383 3.577 3.960 0.000 0.000 0.257 64 G HA3 -0.383 3.577 3.960 0.000 0.000 0.257 64 G C 0.038 174.952 174.900 0.024 0.000 0.983 64 G CA 1.089 46.210 45.100 0.036 0.000 0.676 64 G HN 0.550 nan 8.290 nan 0.000 0.528 65 K N -1.037 119.398 120.400 0.057 0.000 2.346 65 K HA 0.849 5.170 4.320 0.000 0.000 0.238 65 K C -0.239 176.334 176.600 -0.046 0.000 1.039 65 K CA -1.000 55.266 56.287 -0.036 0.000 0.861 65 K CB 1.643 34.097 32.500 -0.076 0.000 1.278 65 K HN 0.096 nan 8.250 nan 0.000 0.460 66 L N 1.674 122.721 121.223 -0.294 0.000 2.362 66 L HA 0.537 4.877 4.340 0.000 0.000 0.275 66 L C -1.360 175.231 176.870 -0.465 0.000 0.998 66 L CA -0.904 53.813 54.840 -0.206 0.000 0.820 66 L CB 0.963 42.916 42.059 -0.177 0.000 1.270 66 L HN 0.548 nan 8.230 nan 0.000 0.415 67 Y N 1.349 121.634 120.300 -0.025 0.000 2.512 67 Y HA 0.641 5.191 4.550 0.000 0.000 0.348 67 Y C -0.127 175.751 175.900 -0.038 0.000 0.990 67 Y CA -1.131 56.951 58.100 -0.030 0.000 1.033 67 Y CB 2.455 40.904 38.460 -0.019 0.000 1.259 67 Y HN 0.301 nan 8.280 nan 0.000 0.461 68 V N -0.236 119.730 119.914 0.087 0.000 2.715 68 V HA 0.663 4.783 4.120 0.000 0.000 0.310 68 V C -1.040 175.134 176.094 0.132 0.000 1.054 68 V CA -0.898 61.411 62.300 0.015 0.000 0.928 68 V CB 1.885 33.557 31.823 -0.251 0.000 1.007 68 V HN 0.825 nan 8.190 nan 0.000 0.437 69 Q N 3.909 123.768 119.800 0.098 0.000 2.339 69 Q HA 0.656 4.996 4.340 0.000 0.000 0.268 69 Q C -1.251 174.831 176.000 0.136 0.000 1.027 69 Q CA -0.343 55.526 55.803 0.110 0.000 0.759 69 Q CB 2.538 31.305 28.738 0.049 0.000 1.244 69 Q HN 0.804 nan 8.270 nan 0.000 0.464 70 I N 1.817 122.518 120.570 0.219 0.000 2.433 70 I HA 0.348 4.518 4.170 0.000 0.000 0.292 70 I C -0.282 175.986 176.117 0.252 0.000 1.001 70 I CA -0.566 60.894 61.300 0.266 0.000 1.119 70 I CB 2.200 40.428 38.000 0.379 0.000 1.289 70 I HN 0.419 nan 8.210 nan 0.000 0.438 71 T N 5.910 120.602 114.554 0.230 0.000 2.771 71 T HA 0.453 4.803 4.350 0.000 0.000 0.281 71 T C -0.150 174.619 174.700 0.116 0.000 0.982 71 T CA -0.539 61.650 62.100 0.148 0.000 0.978 71 T CB 1.410 70.347 68.868 0.115 0.000 0.930 71 T HN 0.394 nan 8.240 nan 0.000 0.447 72 V N 1.923 121.847 119.914 0.016 0.000 2.630 72 V HA 0.774 4.894 4.120 0.000 0.000 0.305 72 V C -0.177 175.907 176.094 -0.017 0.000 1.046 72 V CA -1.304 60.938 62.300 -0.098 0.000 0.934 72 V CB 1.391 33.056 31.823 -0.262 0.000 1.003 72 V HN 0.925 nan 8.190 nan 0.000 0.451 73 N N 0.399 119.115 118.700 0.026 0.000 2.485 73 N HA 0.450 5.190 4.740 0.000 0.000 0.280 73 N C -0.195 175.402 175.510 0.146 0.000 1.205 73 N CA -0.557 52.514 53.050 0.036 0.000 0.959 73 N CB 0.144 38.646 38.487 0.024 0.000 1.206 73 N HN 0.921 nan 8.380 nan 0.000 0.545 74 H N -2.373 116.631 119.070 -0.109 0.000 2.655 74 H HA -0.180 4.376 4.556 0.000 0.000 0.313 74 H C 0.999 176.209 175.328 -0.197 0.000 1.141 74 H CA 0.798 56.650 56.048 -0.327 0.000 1.138 74 H CB -1.849 27.600 29.762 -0.523 0.000 1.446 74 H HN 0.652 nan 8.280 nan 0.000 0.415 75 S N 0.032 115.722 115.700 -0.017 0.000 2.380 75 S HA -0.299 4.171 4.470 0.000 0.000 0.229 75 S C 2.240 176.896 174.600 0.093 0.000 1.043 75 S CA 1.777 60.001 58.200 0.039 0.000 1.038 75 S CB -0.170 63.052 63.200 0.037 0.000 0.872 75 S HN 0.886 nan 8.310 nan 0.000 0.456 76 H N -2.144 116.933 119.070 0.012 0.000 2.545 76 H HA -0.045 4.511 4.556 0.000 0.000 0.282 76 H C 1.396 176.906 175.328 0.303 0.000 1.020 76 H CA 1.054 57.172 56.048 0.116 0.000 1.243 76 H CB -0.650 29.164 29.762 0.087 0.000 1.377 76 H HN 0.559 nan 8.280 nan 0.000 0.581 77 W N 1.355 122.419 121.300 -0.395 0.000 2.863 77 W HA 0.303 4.963 4.660 0.000 0.000 0.258 77 W C 0.539 177.002 176.519 -0.093 0.000 1.298 77 W CA -0.532 56.637 57.345 -0.293 0.000 1.451 77 W CB 0.055 29.313 29.460 -0.337 0.000 1.107 77 W HN 0.038 nan 8.180 nan 0.000 0.641 78 I N 1.794 122.468 120.570 0.172 0.000 2.307 78 I HA 0.049 4.220 4.170 0.000 0.000 0.287 78 I C 1.492 177.699 176.117 0.150 0.000 1.054 78 I CA 0.050 61.434 61.300 0.141 0.000 1.218 78 I CB 1.082 39.138 38.000 0.092 0.000 1.398 78 I HN -0.184 nan 8.210 nan 0.000 0.475 79 T N 1.076 115.725 114.554 0.159 0.000 3.067 79 T HA 0.231 4.581 4.350 0.000 0.000 0.261 79 T C 0.785 175.565 174.700 0.134 0.000 1.110 79 T CA 0.161 62.347 62.100 0.142 0.000 1.113 79 T CB 0.246 69.191 68.868 0.128 0.000 0.917 79 T HN 0.654 nan 8.240 nan 0.000 0.499 80 G N 0.200 109.095 108.800 0.159 0.000 2.732 80 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 80 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 80 G C -1.671 173.365 174.900 0.226 0.000 1.448 80 G CA -1.038 44.166 45.100 0.172 0.000 0.911 80 G HN 0.249 nan 8.290 nan 0.000 0.528 81 M N 0.797 120.562 119.600 0.275 0.000 2.433 81 M HA 0.610 5.091 4.480 0.000 0.000 0.290 81 M C -0.712 175.842 176.300 0.424 0.000 1.173 81 M CA -0.691 54.833 55.300 0.373 0.000 0.905 81 M CB 2.847 35.749 32.600 0.503 0.000 1.692 81 M HN 0.478 nan 8.290 nan 0.000 0.462 82 S N 2.447 118.360 115.700 0.356 0.000 2.549 82 S HA 0.787 5.257 4.470 0.000 0.000 0.280 82 S C -1.088 173.608 174.600 0.161 0.000 1.109 82 S CA -0.737 57.666 58.200 0.339 0.000 0.905 82 S CB 2.013 65.341 63.200 0.214 0.000 1.081 82 S HN 0.575 nan 8.310 nan 0.000 0.477 83 I N 1.402 122.036 120.570 0.106 0.000 2.533 83 I HA 0.378 4.548 4.170 0.000 0.000 0.290 83 I C 0.309 176.477 176.117 0.085 0.000 1.056 83 I CA -0.402 60.849 61.300 -0.083 0.000 1.057 83 I CB 1.861 39.515 38.000 -0.575 0.000 1.240 83 I HN 0.887 nan 8.210 nan 0.000 0.423 84 E N 4.134 124.379 120.200 0.075 0.000 2.586 84 E HA -0.269 4.081 4.350 0.000 0.000 0.259 84 E C 0.917 177.547 176.600 0.051 0.000 1.107 84 E CA 0.809 57.264 56.400 0.092 0.000 0.754 84 E CB -0.835 28.930 29.700 0.110 0.000 1.335 84 E HN 1.221 nan 8.360 nan 0.000 0.411 85 G N -0.602 108.190 108.800 -0.012 0.000 2.175 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 85 G C -0.175 174.513 174.900 -0.353 0.000 0.982 85 G CA 0.331 45.320 45.100 -0.185 0.000 0.641 85 G HN 0.466 nan 8.290 nan 0.000 0.527 86 H N 0.511 119.656 119.070 0.125 0.000 2.529 86 H HA 0.378 4.934 4.556 0.000 0.000 0.348 86 H C 0.248 175.710 175.328 0.223 0.000 1.079 86 H CA -0.646 55.490 56.048 0.147 0.000 1.198 86 H CB 1.367 31.211 29.762 0.137 0.000 1.521 86 H HN 0.207 nan 8.280 nan 0.000 0.514 87 K N 2.082 122.644 120.400 0.270 0.000 2.414 87 K HA 0.006 4.326 4.320 0.000 0.000 0.272 87 K C 0.608 177.312 176.600 0.174 0.000 0.993 87 K CA -0.140 56.285 56.287 0.230 0.000 0.964 87 K CB 0.873 33.457 32.500 0.139 0.000 0.925 87 K HN 0.659 nan 8.250 nan 0.000 0.487 88 E N 1.551 121.836 120.200 0.141 0.000 2.467 88 E HA -0.150 4.200 4.350 0.000 0.000 0.264 88 E C -0.449 175.989 176.600 -0.270 0.000 1.020 88 E CA -0.181 56.014 56.400 -0.342 0.000 0.945 88 E CB 0.333 29.955 29.700 -0.130 0.000 0.942 88 E HN 0.321 nan 8.360 nan 0.000 0.449 89 N N 3.778 122.229 118.700 -0.415 0.000 2.546 89 N HA 0.180 4.920 4.740 0.000 0.000 0.238 89 N C -1.201 174.187 175.510 -0.203 0.000 0.984 89 N CA -0.632 52.287 53.050 -0.219 0.000 0.935 89 N CB 0.418 38.800 38.487 -0.174 0.000 1.122 89 N HN 0.516 nan 8.380 nan 0.000 0.510 90 I N 5.246 125.744 120.570 -0.121 0.000 2.421 90 I HA 0.060 4.230 4.170 0.000 0.000 0.291 90 I C 1.711 177.788 176.117 -0.066 0.000 1.089 90 I CA -0.138 61.115 61.300 -0.079 0.000 1.354 90 I CB 0.487 38.468 38.000 -0.032 0.000 1.413 90 I HN 0.606 nan 8.210 nan 0.000 0.513 91 I N 2.615 123.146 120.570 -0.065 0.000 3.265 91 I HA 0.179 4.349 4.170 0.000 0.000 0.282 91 I C 0.685 176.780 176.117 -0.036 0.000 1.207 91 I CA 0.103 61.369 61.300 -0.056 0.000 1.449 91 I CB 0.138 38.098 38.000 -0.067 0.000 1.121 91 I HN 0.575 nan 8.210 nan 0.000 0.442 92 S N 0.132 115.818 115.700 -0.024 0.000 2.565 92 S HA 0.609 5.079 4.470 0.000 0.000 0.269 92 S C -1.067 173.529 174.600 -0.006 0.000 1.153 92 S CA -0.976 57.215 58.200 -0.015 0.000 0.835 92 S CB 2.231 65.422 63.200 -0.015 0.000 1.122 92 S HN 0.230 nan 8.310 nan 0.000 0.462 93 K N 0.745 121.141 120.400 -0.006 0.000 2.422 93 K HA 0.505 4.826 4.320 0.000 0.000 0.251 93 K C -1.503 175.092 176.600 -0.009 0.000 0.933 93 K CA -0.815 55.470 56.287 -0.003 0.000 0.798 93 K CB 1.831 34.331 32.500 -0.000 0.000 1.238 93 K HN 0.596 nan 8.250 nan 0.000 0.428 94 N N 1.928 120.620 118.700 -0.013 0.000 2.626 94 N HA 0.049 4.790 4.740 0.000 0.000 0.242 94 N C 0.333 175.823 175.510 -0.033 0.000 1.005 94 N CA -0.134 52.903 53.050 -0.023 0.000 0.905 94 N CB 1.332 39.805 38.487 -0.024 0.000 1.128 94 N HN 0.705 nan 8.380 nan 0.000 0.512 95 T N 0.193 114.728 114.554 -0.033 0.000 2.821 95 T HA -0.081 4.269 4.350 0.000 0.000 0.267 95 T C 1.853 176.517 174.700 -0.061 0.000 1.046 95 T CA 1.095 63.169 62.100 -0.044 0.000 1.139 95 T CB -0.102 68.744 68.868 -0.037 0.000 0.871 95 T HN 0.336 nan 8.240 nan 0.000 0.454 96 A N 2.339 125.127 122.820 -0.052 0.000 1.908 96 A HA -0.080 4.240 4.320 0.000 0.000 0.218 96 A C 2.325 179.864 177.584 -0.075 0.000 1.181 96 A CA 1.569 53.571 52.037 -0.057 0.000 0.627 96 A CB -0.497 18.477 19.000 -0.043 0.000 0.818 96 A HN 0.598 nan 8.150 nan 0.000 0.445 97 K N -1.373 118.982 120.400 -0.075 0.000 2.393 97 K HA 0.047 4.367 4.320 0.000 0.000 0.193 97 K C -0.094 176.425 176.600 -0.135 0.000 1.026 97 K CA 0.456 56.686 56.287 -0.095 0.000 1.064 97 K CB 0.293 32.750 32.500 -0.070 0.000 0.833 97 K HN 0.358 nan 8.250 nan 0.000 0.521 98 D N 2.319 122.649 120.400 -0.118 0.000 2.705 98 D HA -0.165 4.476 4.640 0.000 0.000 0.240 98 D C -1.150 175.092 176.300 -0.097 0.000 1.137 98 D CA 0.955 54.885 54.000 -0.117 0.000 0.677 98 D CB -0.973 39.715 40.800 -0.186 0.000 1.049 98 D HN 0.350 nan 8.370 nan 0.000 0.427 99 E N -0.122 120.044 120.200 -0.057 0.000 2.336 99 E HA 0.686 5.036 4.350 0.000 0.000 0.267 99 E C 0.303 176.900 176.600 -0.005 0.000 0.906 99 E CA -1.099 55.283 56.400 -0.030 0.000 0.781 99 E CB 1.879 31.564 29.700 -0.026 0.000 1.261 99 E HN 0.375 nan 8.360 nan 0.000 0.436 100 R N -0.464 120.043 120.500 0.011 0.000 2.774 100 R HA 0.612 4.952 4.340 0.000 0.000 0.272 100 R C -1.338 174.984 176.300 0.037 0.000 1.000 100 R CA -0.737 55.375 56.100 0.021 0.000 0.906 100 R CB 1.745 32.062 30.300 0.029 0.000 1.227 100 R HN 0.295 nan 8.270 nan 0.000 0.468 101 T N 1.260 115.833 114.554 0.031 0.000 2.792 101 T HA 0.449 4.799 4.350 0.000 0.000 0.280 101 T C -0.840 173.872 174.700 0.020 0.000 0.990 101 T CA -0.587 61.540 62.100 0.046 0.000 0.960 101 T CB 1.583 70.471 68.868 0.033 0.000 0.939 101 T HN 0.542 nan 8.240 nan 0.000 0.439 102 S N 2.285 118.010 115.700 0.041 0.000 2.536 102 S HA 0.482 4.952 4.470 0.000 0.000 0.298 102 S C -0.578 173.929 174.600 -0.156 0.000 1.083 102 S CA -0.916 57.221 58.200 -0.106 0.000 0.995 102 S CB 2.091 65.198 63.200 -0.154 0.000 1.058 102 S HN 0.796 nan 8.310 nan 0.000 0.488 103 E N 1.442 121.456 120.200 -0.310 0.000 2.204 103 E HA 0.578 4.928 4.350 0.000 0.000 0.276 103 E C -1.661 174.676 176.600 -0.437 0.000 0.974 103 E CA -0.490 55.796 56.400 -0.190 0.000 0.815 103 E CB 0.709 30.350 29.700 -0.098 0.000 1.119 103 E HN 0.478 nan 8.360 nan 0.000 0.393 104 F N 1.698 121.697 119.950 0.082 0.000 2.561 104 F HA 0.229 4.756 4.527 0.000 0.000 0.313 104 F C 0.029 175.835 175.800 0.009 0.000 1.126 104 F CA -0.940 57.089 58.000 0.048 0.000 0.918 104 F CB 1.834 40.826 39.000 -0.013 0.000 1.199 104 F HN 0.411 nan 8.300 nan 0.000 0.444 105 E N 3.097 123.345 120.200 0.080 0.000 2.316 105 E HA 0.490 4.840 4.350 0.000 0.000 0.275 105 E C -1.114 175.374 176.600 -0.186 0.000 1.029 105 E CA -0.427 55.782 56.400 -0.319 0.000 0.871 105 E CB 1.119 30.543 29.700 -0.460 0.000 1.022 105 E HN 0.535 nan 8.360 nan 0.000 0.418 106 V N 1.281 121.033 119.914 -0.269 0.000 3.001 106 V HA 0.337 4.457 4.120 0.000 0.000 0.314 106 V C 0.789 176.778 176.094 -0.175 0.000 1.099 106 V CA -0.082 62.109 62.300 -0.181 0.000 0.989 106 V CB 1.525 33.199 31.823 -0.248 0.000 1.040 106 V HN 0.749 nan 8.190 nan 0.000 0.434 107 S N 0.665 116.307 115.700 -0.097 0.000 2.489 107 S HA 0.133 4.603 4.470 0.000 0.000 0.228 107 S C 0.500 175.051 174.600 -0.081 0.000 0.995 107 S CA 0.716 58.872 58.200 -0.074 0.000 0.934 107 S CB -0.519 62.667 63.200 -0.024 0.000 0.771 107 S HN 1.127 nan 8.310 nan 0.000 0.522 108 K N -0.595 119.746 120.400 -0.098 0.000 2.597 108 K HA 0.438 4.758 4.320 0.000 0.000 0.282 108 K C -0.868 175.639 176.600 -0.155 0.000 0.975 108 K CA -0.887 55.343 56.287 -0.095 0.000 0.867 108 K CB 0.584 33.061 32.500 -0.037 0.000 1.465 108 K HN 0.055 nan 8.250 nan 0.000 0.417 109 L N 0.125 121.248 121.223 -0.167 0.000 2.693 109 L HA 0.256 4.597 4.340 0.000 0.000 0.235 109 L C 0.050 176.868 176.870 -0.086 0.000 1.127 109 L CA -0.185 54.512 54.840 -0.238 0.000 0.914 109 L CB 0.291 42.148 42.059 -0.336 0.000 1.193 109 L HN 0.645 nan 8.230 nan 0.000 0.502 110 N N 0.526 119.219 118.700 -0.010 0.000 2.371 110 N HA 0.517 5.257 4.740 0.000 0.000 0.291 110 N C -0.419 175.138 175.510 0.079 0.000 1.053 110 N CA 0.672 53.755 53.050 0.054 0.000 0.870 110 N CB 2.487 40.978 38.487 0.007 0.000 1.503 110 N HN 0.162 nan 8.380 nan 0.000 0.485 111 G N 2.168 111.036 108.800 0.113 0.000 2.373 111 G HA2 -0.086 3.874 3.960 0.000 0.000 0.634 111 G HA3 -0.086 3.874 3.960 0.000 0.000 0.634 111 G C -1.560 173.400 174.900 0.101 0.000 1.267 111 G CA -0.920 44.231 45.100 0.086 0.000 1.008 111 G HN 0.541 nan 8.290 nan 0.000 0.497 112 K N -0.144 120.297 120.400 0.068 0.000 2.201 112 K HA 0.669 4.989 4.320 0.000 0.000 0.278 112 K C -0.222 176.435 176.600 0.094 0.000 1.027 112 K CA -0.225 56.091 56.287 0.048 0.000 0.909 112 K CB 1.192 33.716 32.500 0.041 0.000 1.062 112 K HN 0.410 nan 8.250 nan 0.000 0.465 113 I N 2.364 123.006 120.570 0.120 0.000 2.533 113 I HA 0.182 4.352 4.170 0.000 0.000 0.290 113 I C -0.618 175.615 176.117 0.192 0.000 1.056 113 I CA -1.038 60.359 61.300 0.161 0.000 1.057 113 I CB 2.120 40.254 38.000 0.223 0.000 1.240 113 I HN 0.470 nan 8.210 nan 0.000 0.423 114 D N 3.962 124.475 120.400 0.189 0.000 2.313 114 D HA 0.611 5.251 4.640 0.000 0.000 0.247 114 D C 0.203 176.640 176.300 0.228 0.000 1.094 114 D CA 0.143 54.289 54.000 0.244 0.000 0.925 114 D CB 2.088 43.069 40.800 0.302 0.000 1.188 114 D HN 0.766 nan 8.370 nan 0.000 0.430 115 G N 0.006 108.956 108.800 0.250 0.000 2.827 115 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 115 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 115 G C -1.190 173.806 174.900 0.159 0.000 1.362 115 G CA -0.703 44.535 45.100 0.229 0.000 0.809 115 G HN 0.302 nan 8.290 nan 0.000 0.522 116 K N -0.954 119.555 120.400 0.182 0.000 2.512 116 K HA 0.703 5.023 4.320 0.000 0.000 0.263 116 K C -1.666 175.076 176.600 0.237 0.000 0.966 116 K CA -0.681 55.703 56.287 0.162 0.000 0.851 116 K CB 3.216 35.782 32.500 0.110 0.000 1.395 116 K HN 0.443 nan 8.250 nan 0.000 0.440 117 I N 0.921 121.641 120.570 0.249 0.000 2.692 117 I HA 0.260 4.430 4.170 0.000 0.000 0.293 117 I C -1.796 174.470 176.117 0.248 0.000 1.200 117 I CA -0.525 60.947 61.300 0.286 0.000 1.036 117 I CB 2.001 40.212 38.000 0.351 0.000 1.258 117 I HN 0.538 nan 8.210 nan 0.000 0.421 118 D N 7.141 127.669 120.400 0.213 0.000 2.278 118 D HA 0.506 5.146 4.640 0.000 0.000 0.245 118 D C -0.942 175.426 176.300 0.113 0.000 1.052 118 D CA -0.116 53.967 54.000 0.139 0.000 0.834 118 D CB 2.741 43.669 40.800 0.215 0.000 1.194 118 D HN 0.132 nan 8.370 nan 0.000 0.481 119 V N 2.745 122.686 119.914 0.046 0.000 2.588 119 V HA 0.366 4.486 4.120 0.000 0.000 0.304 119 V C -1.158 175.046 176.094 0.183 0.000 1.042 119 V CA -0.868 61.530 62.300 0.163 0.000 0.877 119 V CB 1.809 33.815 31.823 0.304 0.000 0.996 119 V HN 0.479 nan 8.190 nan 0.000 0.425 120 Y N 5.559 125.871 120.300 0.020 0.000 2.332 120 Y HA 0.736 5.286 4.550 -0.000 0.000 0.325 120 Y C -0.993 174.852 175.900 -0.091 0.000 1.054 120 Y CA -0.788 57.301 58.100 -0.019 0.000 1.119 120 Y CB 1.502 39.954 38.460 -0.013 0.000 1.168 120 Y HN 0.593 nan 8.280 nan 0.000 0.439 121 I N 5.652 125.823 120.570 -0.665 0.000 2.465 121 I HA 0.364 4.534 4.170 0.000 0.000 0.291 121 I C -1.193 174.545 176.117 -0.632 0.000 1.014 121 I CA -0.659 60.216 61.300 -0.708 0.000 1.093 121 I CB 1.997 39.422 38.000 -0.957 0.000 1.267 121 I HN 0.515 nan 8.210 nan 0.000 0.431 122 D N 7.111 127.305 120.400 -0.343 0.000 2.472 122 D HA 0.316 4.957 4.640 0.000 0.000 0.248 122 D C -0.734 175.585 176.300 0.031 0.000 1.271 122 D CA 0.031 53.929 54.000 -0.169 0.000 0.888 122 D CB 0.749 41.480 40.800 -0.116 0.000 1.337 122 D HN 0.812 nan 8.370 nan 0.000 0.526 123 E N 0.668 120.915 120.200 0.079 0.000 1.872 123 E HA 0.020 4.370 4.350 0.000 0.000 0.238 123 E C -1.198 175.590 176.600 0.313 0.000 1.762 123 E CA -0.743 55.764 56.400 0.179 0.000 1.053 123 E CB 0.038 29.873 29.700 0.226 0.000 1.469 123 E HN -0.055 nan 8.360 nan 0.000 0.556 124 K N 1.625 122.234 120.400 0.347 0.000 2.981 124 K HA 0.328 4.648 4.320 0.000 0.000 0.213 124 K C 0.499 177.204 176.600 0.176 0.000 1.154 124 K CA 0.404 56.836 56.287 0.241 0.000 1.111 124 K CB -0.163 32.484 32.500 0.245 0.000 0.975 124 K HN 0.489 nan 8.250 nan 0.000 0.462 125 V N 0.842 120.840 119.914 0.140 0.000 0.690 125 V HA -0.525 3.595 4.120 0.000 0.000 0.092 125 V C 1.063 177.210 176.094 0.088 0.000 0.782 125 V CA 2.297 64.641 62.300 0.074 0.000 3.099 125 V CB -1.548 30.310 31.823 0.058 0.000 0.190 125 V HN 0.928 nan 8.190 nan 0.000 0.089 126 N N 0.064 118.804 118.700 0.068 0.000 2.927 126 N HA -0.080 4.660 4.740 0.000 0.000 0.215 126 N C 0.833 176.375 175.510 0.052 0.000 0.868 126 N CA 3.393 56.483 53.050 0.067 0.000 1.075 126 N CB -1.606 36.939 38.487 0.096 0.000 0.989 126 N HN 2.827 nan 8.380 nan 0.000 0.609 127 G N -1.750 107.072 108.800 0.036 0.000 4.226 127 G HA2 0.140 4.100 3.960 0.000 0.000 0.220 127 G HA3 0.140 4.100 3.960 0.000 0.000 0.220 127 G C -0.716 174.163 174.900 -0.035 0.000 0.817 127 G CA 0.027 45.134 45.100 0.012 0.000 0.879 127 G HN 0.591 nan 8.290 nan 0.000 0.669 128 K N 1.350 121.705 120.400 -0.076 0.000 2.589 128 K HA 0.442 4.762 4.320 0.000 0.000 0.253 128 K C -3.139 173.175 176.600 -0.475 0.000 0.974 128 K CA -1.382 54.727 56.287 -0.296 0.000 0.835 128 K CB 3.376 35.657 32.500 -0.365 0.000 1.272 128 K HN -0.003 nan 8.250 nan 0.000 0.444 129 P HA 0.246 nan 4.420 nan 0.000 0.287 129 P C -1.102 175.895 177.300 -0.506 0.000 1.281 129 P CA -0.250 62.658 63.100 -0.319 0.000 0.781 129 P CB 0.348 31.941 31.700 -0.179 0.000 0.903 130 F N 2.967 122.895 119.950 -0.036 0.000 2.467 130 F HA 0.541 5.069 4.527 0.001 0.000 0.336 130 F C 0.727 176.452 175.800 -0.125 0.000 1.123 130 F CA -0.658 57.298 58.000 -0.075 0.000 0.964 130 F CB 2.282 41.226 39.000 -0.093 0.000 1.136 130 F HN 0.107 nan 8.300 nan 0.000 0.447 131 K N 2.911 123.343 120.400 0.053 0.000 2.427 131 K HA 0.594 4.915 4.320 0.000 0.000 0.252 131 K C -2.275 174.324 176.600 -0.002 0.000 0.931 131 K CA -0.884 55.367 56.287 -0.059 0.000 0.793 131 K CB 1.320 33.780 32.500 -0.067 0.000 1.211 131 K HN 0.570 nan 8.250 nan 0.000 0.426 132 Y N 2.034 122.154 120.300 -0.299 0.000 2.399 132 Y HA 0.386 4.936 4.550 0.000 0.000 0.327 132 Y C -1.864 173.880 175.900 -0.260 0.000 1.111 132 Y CA -0.817 57.159 58.100 -0.207 0.000 1.047 132 Y CB 1.801 40.111 38.460 -0.249 0.000 1.259 132 Y HN 0.666 nan 8.280 nan 0.000 0.434 133 D N 4.830 124.925 120.400 -0.509 0.000 2.323 133 D HA 0.293 4.933 4.640 0.000 0.000 0.242 133 D C -1.633 174.133 176.300 -0.889 0.000 1.347 133 D CA -0.105 53.657 54.000 -0.396 0.000 0.988 133 D CB 0.360 41.084 40.800 -0.127 0.000 1.314 133 D HN 0.713 nan 8.370 nan 0.000 0.564 134 H N 1.702 120.381 119.070 -0.652 0.000 3.016 134 H HA 0.406 4.962 4.556 0.000 0.000 0.362 134 H C -0.612 174.089 175.328 -1.045 0.000 1.233 134 H CA -0.523 55.038 56.048 -0.811 0.000 1.124 134 H CB 2.039 31.285 29.762 -0.861 0.000 1.850 134 H HN 0.390 nan 8.280 nan 0.000 0.549 135 H N 1.574 120.304 119.070 -0.567 0.000 2.840 135 H HA 0.250 4.806 4.556 0.000 0.000 0.340 135 H C -1.165 173.871 175.328 -0.487 0.000 1.004 135 H CA -0.308 55.519 56.048 -0.368 0.000 1.288 135 H CB 1.465 31.116 29.762 -0.185 0.000 1.607 135 H HN 0.472 nan 8.280 nan 0.000 0.522 136 Y N 0.803 121.187 120.300 0.140 0.000 2.512 136 Y HA 0.195 4.745 4.550 0.000 0.000 0.348 136 Y C 0.369 176.273 175.900 0.007 0.000 0.990 136 Y CA -1.052 57.087 58.100 0.067 0.000 1.033 136 Y CB 1.403 39.906 38.460 0.072 0.000 1.259 136 Y HN 0.507 nan 8.280 nan 0.000 0.461 137 N N 3.177 121.920 118.700 0.072 0.000 2.529 137 N HA 0.567 5.307 4.740 0.000 0.000 0.278 137 N C -0.678 174.843 175.510 0.018 0.000 1.146 137 N CA -0.248 52.716 53.050 -0.144 0.000 0.980 137 N CB 0.954 38.969 38.487 -0.786 0.000 1.124 137 N HN 0.708 nan 8.380 nan 0.000 0.458 138 I N -2.927 117.679 120.570 0.060 0.000 3.074 138 I HA 0.587 4.757 4.170 0.000 0.000 0.310 138 I C -0.752 175.426 176.117 0.102 0.000 1.153 138 I CA -0.832 60.499 61.300 0.051 0.000 0.993 138 I CB 2.432 40.343 38.000 -0.149 0.000 1.237 138 I HN 0.079 nan 8.210 nan 0.000 0.443 139 T N 2.109 116.660 114.554 -0.006 0.000 2.809 139 T HA 0.494 4.844 4.350 0.000 0.000 0.284 139 T C -1.048 173.489 174.700 -0.272 0.000 0.992 139 T CA -0.223 61.876 62.100 -0.002 0.000 0.957 139 T CB 0.542 69.455 68.868 0.076 0.000 0.942 139 T HN 0.348 nan 8.240 nan 0.000 0.439 140 Y N 2.164 122.284 120.300 -0.300 0.000 2.316 140 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 140 Y C 0.656 176.162 175.900 -0.657 0.000 1.083 140 Y CA -0.701 57.031 58.100 -0.614 0.000 1.206 140 Y CB 0.962 38.881 38.460 -0.900 0.000 1.195 140 Y HN 0.355 nan 8.280 nan 0.000 0.497 141 K N 4.072 124.094 120.400 -0.630 0.000 2.389 141 K HA 0.405 4.725 4.320 0.000 0.000 0.261 141 K C -1.900 174.493 176.600 -0.345 0.000 1.014 141 K CA -0.289 55.717 56.287 -0.469 0.000 0.920 141 K CB -0.027 32.105 32.500 -0.613 0.000 1.149 141 K HN 0.340 nan 8.250 nan 0.000 0.444 142 F N 2.542 122.502 119.950 0.016 0.000 2.394 142 F HA 0.362 4.889 4.527 0.000 0.000 0.340 142 F C 0.809 176.622 175.800 0.021 0.000 1.105 142 F CA -0.560 57.466 58.000 0.043 0.000 1.124 142 F CB 1.258 40.251 39.000 -0.011 0.000 1.145 142 F HN 0.496 nan 8.300 nan 0.000 0.505 143 N N 2.004 120.851 118.700 0.244 0.000 2.535 143 N HA 0.189 4.929 4.740 0.000 0.000 0.294 143 N C 0.450 176.020 175.510 0.100 0.000 1.408 143 N CA -0.078 53.051 53.050 0.132 0.000 0.927 143 N CB 1.042 39.590 38.487 0.102 0.000 1.276 143 N HN 0.785 nan 8.380 nan 0.000 0.505 144 G N 0.872 109.711 108.800 0.064 0.000 2.574 144 G HA2 0.409 4.369 3.960 0.000 0.000 0.248 144 G HA3 0.409 4.369 3.960 0.000 0.000 0.248 144 G C -2.548 172.283 174.900 -0.115 0.000 1.422 144 G CA -1.011 44.055 45.100 -0.055 0.000 1.051 144 G HN -0.030 nan 8.290 nan 0.000 0.560 145 P HA 0.196 nan 4.420 nan 0.000 0.266 145 P C -0.067 177.152 177.300 -0.134 0.000 1.195 145 P CA 0.301 63.282 63.100 -0.197 0.000 0.768 145 P CB 1.028 32.536 31.700 -0.321 0.000 0.838 146 T N 0.000 114.508 114.554 -0.077 0.000 3.816 146 T HA 0.000 4.350 4.350 0.000 0.000 0.228 146 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 146 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658