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 1ozb_1_D DATA FIRST_RESID 17 DATA SEQUENCE VLQIQRIYVK DVSFEAPNLP HIFQQEWKPK LGFDLSTETT QVGDDLYEVV DATA SEQUENCE LNISVETTLE DSGDVAFICE VKQAGVFTIS GLEDVQMAHC LTSQCPNMLF DATA SEQUENCE PYARELVSNL VNRGTFPALN LSPVNFDALF VEYMN 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.122 176.094 0.047 0.000 1.182 17 V CA 0.000 62.323 62.300 0.038 0.000 1.235 17 V CB 0.000 31.851 31.823 0.047 0.000 1.184 18 L N 4.432 125.687 121.223 0.054 0.000 2.568 18 L HA 0.826 5.166 4.340 0.000 0.000 0.262 18 L C -0.866 176.067 176.870 0.105 0.000 0.980 18 L CA -0.080 54.806 54.840 0.077 0.000 0.882 18 L CB 1.617 43.700 42.059 0.040 0.000 1.198 18 L HN 0.879 nan 8.230 nan 0.000 0.425 19 Q N 3.667 123.547 119.800 0.133 0.000 2.375 19 Q HA 0.617 4.957 4.340 0.000 0.000 0.271 19 Q C -1.547 174.514 176.000 0.102 0.000 1.074 19 Q CA -0.487 55.378 55.803 0.103 0.000 0.808 19 Q CB 2.220 30.995 28.738 0.062 0.000 1.327 19 Q HN 0.621 nan 8.270 nan 0.000 0.441 20 I N 3.202 123.782 120.570 0.017 0.000 2.312 20 I HA 0.191 4.361 4.170 0.000 0.000 0.291 20 I C 0.626 176.647 176.117 -0.160 0.000 1.031 20 I CA 0.544 61.738 61.300 -0.177 0.000 1.293 20 I CB 1.196 39.085 38.000 -0.186 0.000 1.403 20 I HN 0.902 nan 8.210 nan 0.000 0.484 21 Q N 6.820 126.501 119.800 -0.198 0.000 2.226 21 Q HA 0.207 4.547 4.340 0.000 0.000 0.199 21 Q C 0.325 176.258 176.000 -0.112 0.000 0.945 21 Q CA 0.446 56.184 55.803 -0.109 0.000 0.861 21 Q CB 0.528 29.231 28.738 -0.058 0.000 0.953 21 Q HN 0.674 nan 8.270 nan 0.000 0.490 22 R N -0.122 120.281 120.500 -0.160 0.000 2.604 22 R HA 0.420 4.760 4.340 0.000 0.000 0.261 22 R C -1.948 174.265 176.300 -0.146 0.000 1.080 22 R CA -0.418 55.636 56.100 -0.077 0.000 0.917 22 R CB 1.352 31.682 30.300 0.050 0.000 1.252 22 R HN 0.125 nan 8.270 nan 0.000 0.456 23 I N 5.056 125.534 120.570 -0.153 0.000 2.436 23 I HA 0.457 4.627 4.170 0.000 0.000 0.289 23 I C -1.103 174.941 176.117 -0.122 0.000 1.010 23 I CA -0.774 60.335 61.300 -0.319 0.000 1.098 23 I CB 1.488 39.181 38.000 -0.511 0.000 1.266 23 I HN 0.616 nan 8.210 nan 0.000 0.434 24 Y N 3.639 123.852 120.300 -0.144 0.000 2.670 24 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 24 Y C -1.432 174.442 175.900 -0.044 0.000 1.185 24 Y CA -1.366 56.685 58.100 -0.081 0.000 1.053 24 Y CB 0.821 39.243 38.460 -0.065 0.000 1.298 24 Y HN 0.088 nan 8.280 nan 0.000 0.459 25 V N 2.499 122.505 119.914 0.154 0.000 2.427 25 V HA 0.309 4.429 4.120 0.000 0.000 0.286 25 V C 0.225 176.432 176.094 0.188 0.000 1.034 25 V CA -0.585 61.774 62.300 0.099 0.000 0.893 25 V CB 1.486 33.355 31.823 0.077 0.000 0.982 25 V HN 0.913 nan 8.190 nan 0.000 0.452 26 K N 2.290 122.777 120.400 0.146 0.000 2.276 26 K HA 0.212 4.532 4.320 0.000 0.000 0.198 26 K C -0.060 176.599 176.600 0.098 0.000 1.052 26 K CA 0.401 56.783 56.287 0.159 0.000 0.984 26 K CB 0.469 33.061 32.500 0.154 0.000 0.836 26 K HN 0.769 nan 8.250 nan 0.000 0.490 27 D N -0.234 120.214 120.400 0.080 0.000 2.837 27 D HA 0.296 4.936 4.640 0.000 0.000 0.220 27 D C -1.848 174.494 176.300 0.069 0.000 1.236 27 D CA -0.549 53.492 54.000 0.068 0.000 0.838 27 D CB 2.083 42.919 40.800 0.061 0.000 1.647 27 D HN -0.282 nan 8.370 nan 0.000 0.486 28 V N 1.887 121.844 119.914 0.072 0.000 2.888 28 V HA 0.780 4.900 4.120 0.000 0.000 0.309 28 V C -0.976 175.176 176.094 0.096 0.000 1.114 28 V CA -0.695 61.656 62.300 0.084 0.000 0.940 28 V CB 1.951 33.822 31.823 0.080 0.000 1.021 28 V HN 0.583 nan 8.190 nan 0.000 0.426 29 S N 3.845 119.617 115.700 0.120 0.000 2.572 29 S HA 0.798 5.268 4.470 0.000 0.000 0.274 29 S C -1.833 172.885 174.600 0.196 0.000 1.150 29 S CA -0.373 57.906 58.200 0.131 0.000 0.944 29 S CB 1.245 64.497 63.200 0.086 0.000 1.071 29 S HN 0.749 nan 8.310 nan 0.000 0.479 30 F N 4.743 124.731 119.950 0.063 0.000 2.557 30 F HA 0.617 5.144 4.527 0.000 0.000 0.316 30 F C -0.962 174.894 175.800 0.093 0.000 1.141 30 F CA -0.394 57.652 58.000 0.076 0.000 0.922 30 F CB 1.475 40.503 39.000 0.047 0.000 1.194 30 F HN 0.698 nan 8.300 nan 0.000 0.443 31 E N 4.785 124.686 120.200 -0.498 0.000 2.275 31 E HA 0.717 5.067 4.350 0.000 0.000 0.270 31 E C -1.900 174.515 176.600 -0.307 0.000 0.882 31 E CA -1.358 54.898 56.400 -0.240 0.000 0.758 31 E CB 2.029 31.676 29.700 -0.089 0.000 1.195 31 E HN 0.711 nan 8.360 nan 0.000 0.419 32 A N 4.181 126.971 122.820 -0.049 0.000 2.893 32 A HA 0.448 4.768 4.320 0.000 0.000 0.333 32 A C -2.147 175.476 177.584 0.066 0.000 1.152 32 A CA -1.301 50.791 52.037 0.092 0.000 0.782 32 A CB 0.641 19.888 19.000 0.412 0.000 1.108 32 A HN 0.473 nan 8.150 nan 0.000 0.469 33 P HA -0.122 nan 4.420 nan 0.000 0.215 33 P C 0.516 177.813 177.300 -0.004 0.000 1.153 33 P CA 1.130 64.239 63.100 0.014 0.000 0.853 33 P CB 0.186 31.889 31.700 0.005 0.000 0.788 34 N N -0.039 118.614 118.700 -0.078 0.000 2.466 34 N HA 0.111 4.851 4.740 0.000 0.000 0.251 34 N C -0.084 175.007 175.510 -0.699 0.000 1.164 34 N CA 0.265 53.147 53.050 -0.280 0.000 0.888 34 N CB -0.101 38.270 38.487 -0.193 0.000 1.177 34 N HN 0.260 nan 8.380 nan 0.000 0.498 35 L N 1.218 122.211 121.223 -0.384 0.000 2.344 35 L HA 0.376 4.716 4.340 0.000 0.000 0.272 35 L C -0.890 175.914 176.870 -0.110 0.000 1.035 35 L CA -1.462 53.150 54.840 -0.380 0.000 0.807 35 L CB 1.555 43.508 42.059 -0.177 0.000 1.237 35 L HN -0.085 nan 8.230 nan 0.000 0.442 36 P HA -0.024 nan 4.420 nan 0.000 0.252 36 P C 1.023 178.310 177.300 -0.022 0.000 1.218 36 P CA 0.624 63.745 63.100 0.036 0.000 0.807 36 P CB 0.062 31.899 31.700 0.227 0.000 1.072 37 H N 0.417 119.482 119.070 -0.008 0.000 2.387 37 H HA -0.113 4.443 4.556 0.000 0.000 0.299 37 H C 1.828 177.155 175.328 -0.002 0.000 1.099 37 H CA 0.765 56.824 56.048 0.018 0.000 1.315 37 H CB -1.409 28.363 29.762 0.017 0.000 1.380 37 H HN 0.089 nan 8.280 nan 0.000 0.513 38 I N 1.292 121.642 120.570 -0.367 0.000 2.502 38 I HA -0.211 3.959 4.170 0.000 0.000 0.258 38 I C 1.672 177.772 176.117 -0.028 0.000 1.172 38 I CA 0.825 62.009 61.300 -0.193 0.000 1.430 38 I CB -0.828 37.018 38.000 -0.257 0.000 1.086 38 I HN 0.061 nan 8.210 nan 0.000 0.440 39 F N -0.341 119.653 119.950 0.073 0.000 2.699 39 F HA -0.093 4.434 4.527 0.000 0.000 0.298 39 F C 2.147 177.998 175.800 0.085 0.000 1.154 39 F CA 0.261 58.300 58.000 0.065 0.000 1.457 39 F CB -0.225 38.762 39.000 -0.022 0.000 1.106 39 F HN 0.188 nan 8.300 nan 0.000 0.585 40 Q N -0.385 119.559 119.800 0.240 0.000 2.384 40 Q HA 0.042 4.382 4.340 0.000 0.000 0.207 40 Q C 0.509 176.607 176.000 0.162 0.000 0.904 40 Q CA 0.103 56.014 55.803 0.181 0.000 0.933 40 Q CB 0.257 29.087 28.738 0.152 0.000 1.077 40 Q HN 0.452 nan 8.270 nan 0.000 0.522 41 Q N 1.053 120.960 119.800 0.178 0.000 2.382 41 Q HA 0.126 4.466 4.340 0.000 0.000 0.229 41 Q C -0.570 175.547 176.000 0.195 0.000 1.006 41 Q CA -0.075 55.822 55.803 0.156 0.000 0.916 41 Q CB 0.656 29.475 28.738 0.135 0.000 1.235 41 Q HN 0.158 nan 8.270 nan 0.000 0.512 42 E N 1.081 121.370 120.200 0.149 0.000 2.324 42 E HA -0.048 4.302 4.350 0.000 0.000 0.271 42 E C -0.808 175.923 176.600 0.217 0.000 1.028 42 E CA -0.095 56.403 56.400 0.164 0.000 0.890 42 E CB 0.566 30.324 29.700 0.096 0.000 1.004 42 E HN 0.480 nan 8.360 nan 0.000 0.431 43 W N 5.735 127.088 121.300 0.088 0.000 2.160 43 W HA 0.025 4.685 4.660 0.000 0.000 0.464 43 W C -0.734 175.826 176.519 0.068 0.000 0.914 43 W CA -0.175 57.230 57.345 0.100 0.000 1.742 43 W CB -0.058 29.482 29.460 0.134 0.000 1.780 43 W HN 0.351 nan 8.180 nan 0.000 0.307 44 K N 6.490 126.746 120.400 -0.240 0.000 2.499 44 K HA 0.214 4.534 4.320 0.000 0.000 0.215 44 K C -2.251 174.079 176.600 -0.450 0.000 1.041 44 K CA -1.537 54.597 56.287 -0.254 0.000 1.031 44 K CB 1.165 33.594 32.500 -0.118 0.000 1.479 44 K HN 0.120 nan 8.250 nan 0.000 0.518 45 P HA 0.085 nan 4.420 nan 0.000 0.276 45 P C -0.921 176.165 177.300 -0.357 0.000 1.230 45 P CA -0.267 62.420 63.100 -0.688 0.000 0.776 45 P CB 1.002 32.204 31.700 -0.830 0.000 0.888 46 K N 2.691 122.897 120.400 -0.323 0.000 2.483 46 K HA 0.334 4.654 4.320 0.000 0.000 0.256 46 K C -0.772 175.706 176.600 -0.203 0.000 0.961 46 K CA -0.952 55.211 56.287 -0.207 0.000 0.873 46 K CB 1.043 33.437 32.500 -0.176 0.000 1.107 46 K HN 0.345 nan 8.250 nan 0.000 0.432 47 L N 2.685 123.827 121.223 -0.136 0.000 2.265 47 L HA 0.489 4.829 4.340 0.000 0.000 0.288 47 L C -0.201 176.650 176.870 -0.031 0.000 1.058 47 L CA 0.204 54.987 54.840 -0.095 0.000 0.809 47 L CB 1.249 43.286 42.059 -0.037 0.000 1.179 47 L HN 0.606 nan 8.230 nan 0.000 0.429 48 G N 4.613 113.398 108.800 -0.026 0.000 2.370 48 G HA2 0.469 4.429 3.960 0.000 0.000 0.317 48 G HA3 0.469 4.429 3.960 0.000 0.000 0.317 48 G C -1.599 173.383 174.900 0.137 0.000 1.162 48 G CA -0.314 44.801 45.100 0.025 0.000 0.922 48 G HN 0.528 nan 8.290 nan 0.000 0.454 49 F N 2.808 122.753 119.950 -0.009 0.000 2.477 49 F HA 0.519 5.046 4.527 0.000 0.000 0.335 49 F C -1.003 174.811 175.800 0.024 0.000 1.130 49 F CA -1.352 56.663 58.000 0.024 0.000 0.948 49 F CB 2.107 41.131 39.000 0.040 0.000 1.154 49 F HN 0.279 nan 8.300 nan 0.000 0.439 50 D N 6.320 126.357 120.400 -0.604 0.000 2.362 50 D HA 0.532 5.172 4.640 0.000 0.000 0.247 50 D C -1.456 174.382 176.300 -0.770 0.000 1.050 50 D CA -0.191 53.480 54.000 -0.548 0.000 0.839 50 D CB 2.593 43.252 40.800 -0.235 0.000 1.283 50 D HN 0.727 nan 8.370 nan 0.000 0.477 51 L N 1.340 122.240 121.223 -0.538 0.000 2.465 51 L HA 0.656 4.996 4.340 0.000 0.000 0.257 51 L C -1.421 175.399 176.870 -0.084 0.000 0.988 51 L CA -0.192 54.468 54.840 -0.300 0.000 0.827 51 L CB 1.868 43.764 42.059 -0.271 0.000 1.397 51 L HN 0.567 nan 8.230 nan 0.000 0.410 52 S N 0.692 116.408 115.700 0.026 0.000 2.578 52 S HA 0.735 5.205 4.470 0.000 0.000 0.272 52 S C -0.890 173.766 174.600 0.094 0.000 1.145 52 S CA -0.106 58.129 58.200 0.059 0.000 0.835 52 S CB 1.676 64.889 63.200 0.021 0.000 1.104 52 S HN 0.960 nan 8.310 nan 0.000 0.458 53 T N -1.683 112.919 114.554 0.080 0.000 2.901 53 T HA 0.883 5.233 4.350 0.000 0.000 0.293 53 T C -1.292 173.419 174.700 0.019 0.000 1.084 53 T CA -0.631 61.498 62.100 0.049 0.000 1.008 53 T CB 1.840 70.720 68.868 0.020 0.000 1.170 53 T HN 1.149 nan 8.240 nan 0.000 0.509 54 E N 0.268 120.473 120.200 0.008 0.000 2.352 54 E HA 0.561 4.911 4.350 0.000 0.000 0.280 54 E C -1.489 175.117 176.600 0.009 0.000 0.930 54 E CA -1.008 55.398 56.400 0.010 0.000 0.765 54 E CB 1.854 31.571 29.700 0.029 0.000 1.219 54 E HN 0.549 nan 8.360 nan 0.000 0.434 55 T N 1.346 115.906 114.554 0.011 0.000 2.932 55 T HA 0.655 5.005 4.350 0.000 0.000 0.289 55 T C -0.849 173.899 174.700 0.081 0.000 1.039 55 T CA -0.490 61.634 62.100 0.040 0.000 1.024 55 T CB 1.857 70.729 68.868 0.007 0.000 1.090 55 T HN 0.511 nan 8.240 nan 0.000 0.496 56 T N 2.077 116.704 114.554 0.122 0.000 3.032 56 T HA 0.306 4.656 4.350 0.000 0.000 0.312 56 T C -1.014 173.756 174.700 0.117 0.000 1.078 56 T CA -0.654 61.510 62.100 0.107 0.000 1.028 56 T CB 1.991 70.906 68.868 0.078 0.000 1.091 56 T HN 0.546 nan 8.240 nan 0.000 0.457 57 Q N 2.058 121.898 119.800 0.067 0.000 2.288 57 Q HA 0.418 4.758 4.340 0.000 0.000 0.258 57 Q C 0.763 176.707 176.000 -0.093 0.000 0.957 57 Q CA -0.317 55.422 55.803 -0.106 0.000 0.919 57 Q CB 0.643 29.284 28.738 -0.161 0.000 1.185 57 Q HN 0.653 nan 8.270 nan 0.000 0.408 58 V N 0.576 120.418 119.914 -0.120 0.000 3.380 58 V HA 0.662 4.782 4.120 0.000 0.000 0.307 58 V C 0.350 176.392 176.094 -0.087 0.000 1.434 58 V CA 0.399 62.662 62.300 -0.063 0.000 1.075 58 V CB 0.116 31.934 31.823 -0.008 0.000 0.954 58 V HN 0.717 nan 8.190 nan 0.000 0.444 59 G N -0.851 107.858 108.800 -0.153 0.000 2.340 59 G HA2 0.283 4.243 3.960 0.000 0.000 0.299 59 G HA3 0.283 4.243 3.960 0.000 0.000 0.299 59 G C -2.150 172.646 174.900 -0.173 0.000 1.291 59 G CA -0.660 44.365 45.100 -0.125 0.000 0.841 59 G HN 0.010 nan 8.290 nan 0.000 0.500 60 D N 1.355 121.690 120.400 -0.108 0.000 2.358 60 D HA 0.348 4.988 4.640 0.000 0.000 0.258 60 D C -0.183 176.061 176.300 -0.093 0.000 1.223 60 D CA 0.618 54.564 54.000 -0.091 0.000 0.886 60 D CB 1.113 41.890 40.800 -0.039 0.000 1.120 60 D HN 0.419 nan 8.370 nan 0.000 0.482 61 D N 0.814 121.138 120.400 -0.126 0.000 3.079 61 D HA -0.195 4.445 4.640 0.000 0.000 0.214 61 D C -0.214 176.069 176.300 -0.028 0.000 1.145 61 D CA 0.672 54.682 54.000 0.018 0.000 0.958 61 D CB -1.068 39.788 40.800 0.094 0.000 1.117 61 D HN 0.440 nan 8.370 nan 0.000 0.416 62 L N 0.806 121.841 121.223 -0.312 0.000 2.298 62 L HA 0.396 4.736 4.340 0.000 0.000 0.284 62 L C -0.641 176.017 176.870 -0.353 0.000 1.013 62 L CA -0.714 54.031 54.840 -0.158 0.000 0.824 62 L CB 0.851 42.859 42.059 -0.085 0.000 1.221 62 L HN -0.134 nan 8.230 nan 0.000 0.418 63 Y N 1.353 121.718 120.300 0.109 0.000 2.446 63 Y HA 0.337 4.887 4.550 0.000 0.000 0.345 63 Y C 0.112 176.114 175.900 0.170 0.000 0.984 63 Y CA -0.967 57.199 58.100 0.109 0.000 1.058 63 Y CB 1.724 40.227 38.460 0.073 0.000 1.220 63 Y HN 0.440 nan 8.280 nan 0.000 0.455 64 E N 2.592 122.950 120.200 0.263 0.000 2.109 64 E HA 0.503 4.853 4.350 0.000 0.000 0.278 64 E C -1.608 175.109 176.600 0.195 0.000 0.954 64 E CA -0.449 56.083 56.400 0.219 0.000 0.779 64 E CB 1.047 30.846 29.700 0.165 0.000 1.093 64 E HN 0.516 nan 8.360 nan 0.000 0.401 65 V N 5.195 125.252 119.914 0.238 0.000 2.394 65 V HA 0.283 4.403 4.120 0.000 0.000 0.282 65 V C -0.233 175.903 176.094 0.069 0.000 1.031 65 V CA -0.670 61.701 62.300 0.119 0.000 0.881 65 V CB 1.657 33.500 31.823 0.032 0.000 0.982 65 V HN 0.473 nan 8.190 nan 0.000 0.451 66 V N 6.028 125.957 119.914 0.025 0.000 2.448 66 V HA 0.466 4.586 4.120 0.000 0.000 0.295 66 V C -0.489 175.619 176.094 0.023 0.000 1.025 66 V CA -0.740 61.567 62.300 0.011 0.000 0.859 66 V CB 1.706 33.543 31.823 0.023 0.000 0.988 66 V HN 0.632 nan 8.190 nan 0.000 0.431 67 L N 5.255 126.500 121.223 0.038 0.000 2.265 67 L HA 0.558 4.898 4.340 0.000 0.000 0.289 67 L C -0.143 176.791 176.870 0.106 0.000 1.033 67 L CA 0.105 55.003 54.840 0.097 0.000 0.814 67 L CB 0.849 42.993 42.059 0.141 0.000 1.203 67 L HN 0.618 nan 8.230 nan 0.000 0.423 68 N N 6.965 125.729 118.700 0.106 0.000 2.425 68 N HA 0.468 5.208 4.740 0.000 0.000 0.268 68 N C -1.021 174.539 175.510 0.082 0.000 0.991 68 N CA -0.198 52.899 53.050 0.078 0.000 0.931 68 N CB 1.917 40.431 38.487 0.046 0.000 1.130 68 N HN 0.549 nan 8.380 nan 0.000 0.493 69 I N 0.719 121.343 120.570 0.091 0.000 2.498 69 I HA 0.207 4.377 4.170 0.000 0.000 0.290 69 I C -0.187 175.972 176.117 0.070 0.000 1.032 69 I CA -0.519 60.838 61.300 0.096 0.000 1.073 69 I CB 2.053 40.203 38.000 0.250 0.000 1.251 69 I HN 0.259 nan 8.210 nan 0.000 0.426 70 S N 5.020 120.712 115.700 -0.013 0.000 2.532 70 S HA 0.753 5.223 4.470 0.000 0.000 0.299 70 S C -1.126 173.534 174.600 0.098 0.000 1.105 70 S CA -0.443 57.777 58.200 0.032 0.000 1.018 70 S CB 1.546 64.731 63.200 -0.024 0.000 1.021 70 S HN 0.314 nan 8.310 nan 0.000 0.483 71 V N 4.572 124.591 119.914 0.176 0.000 2.577 71 V HA 0.571 4.691 4.120 0.000 0.000 0.303 71 V C -0.524 175.633 176.094 0.104 0.000 1.042 71 V CA -0.607 61.832 62.300 0.231 0.000 0.872 71 V CB 1.777 33.821 31.823 0.369 0.000 0.998 71 V HN 0.905 nan 8.190 nan 0.000 0.423 72 E N 2.812 122.998 120.200 -0.023 0.000 2.246 72 E HA 0.627 4.977 4.350 0.000 0.000 0.266 72 E C -1.312 175.078 176.600 -0.351 0.000 0.880 72 E CA -0.411 55.874 56.400 -0.191 0.000 0.762 72 E CB 2.038 31.661 29.700 -0.129 0.000 1.180 72 E HN 0.624 nan 8.360 nan 0.000 0.416 73 T N 3.319 117.455 114.554 -0.697 0.000 2.792 73 T HA 0.473 4.823 4.350 0.000 0.000 0.280 73 T C -0.660 173.705 174.700 -0.558 0.000 0.990 73 T CA -0.631 61.047 62.100 -0.703 0.000 0.960 73 T CB 1.472 69.695 68.868 -1.075 0.000 0.939 73 T HN 0.566 nan 8.240 nan 0.000 0.439 74 T N 0.891 115.204 114.554 -0.403 0.000 2.916 74 T HA 0.729 5.079 4.350 0.000 0.000 0.292 74 T C -0.827 173.670 174.700 -0.339 0.000 1.055 74 T CA -0.991 60.923 62.100 -0.310 0.000 1.009 74 T CB 1.097 69.840 68.868 -0.209 0.000 1.118 74 T HN 0.152 nan 8.240 nan 0.000 0.497 75 L N 2.538 123.600 121.223 -0.268 0.000 2.264 75 L HA 0.345 4.685 4.340 0.000 0.000 0.289 75 L C 1.771 178.540 176.870 -0.168 0.000 1.044 75 L CA -0.285 54.398 54.840 -0.262 0.000 0.807 75 L CB 0.889 42.848 42.059 -0.165 0.000 1.192 75 L HN 0.995 nan 8.230 nan 0.000 0.425 76 E N 1.257 121.358 120.200 -0.165 0.000 2.085 76 E HA -0.229 4.121 4.350 0.000 0.000 0.194 76 E C 0.135 176.692 176.600 -0.071 0.000 0.994 76 E CA 1.522 57.856 56.400 -0.110 0.000 0.801 76 E CB -0.160 29.478 29.700 -0.102 0.000 0.743 76 E HN 0.688 nan 8.360 nan 0.000 0.453 77 D N 0.765 121.130 120.400 -0.057 0.000 2.494 77 D HA -0.021 4.619 4.640 0.000 0.000 0.249 77 D C 0.784 177.071 176.300 -0.021 0.000 1.223 77 D CA 0.708 54.690 54.000 -0.030 0.000 0.865 77 D CB 0.424 41.216 40.800 -0.015 0.000 0.974 77 D HN 0.303 nan 8.370 nan 0.000 0.491 78 S N -3.030 112.651 115.700 -0.031 0.000 2.067 78 S HA 0.258 4.728 4.470 0.000 0.000 0.249 78 S C 1.721 176.303 174.600 -0.031 0.000 0.916 78 S CA 0.372 58.560 58.200 -0.020 0.000 1.458 78 S CB -0.454 62.743 63.200 -0.004 0.000 1.037 78 S HN 0.683 nan 8.310 nan 0.000 0.483 79 G N 1.654 110.422 108.800 -0.053 0.000 2.212 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.266 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.266 79 G C -0.353 174.507 174.900 -0.067 0.000 0.978 79 G CA 0.429 45.491 45.100 -0.063 0.000 0.632 79 G HN 0.652 nan 8.290 nan 0.000 0.537 80 D N 0.312 120.681 120.400 -0.053 0.000 2.443 80 D HA 0.379 5.019 4.640 0.000 0.000 0.239 80 D C 0.824 177.074 176.300 -0.084 0.000 1.136 80 D CA -0.087 53.885 54.000 -0.047 0.000 0.879 80 D CB 1.427 42.219 40.800 -0.015 0.000 1.195 80 D HN 0.140 nan 8.370 nan 0.000 0.443 81 V N 2.465 122.328 119.914 -0.085 0.000 2.508 81 V HA 0.215 4.335 4.120 0.000 0.000 0.281 81 V C 1.250 177.277 176.094 -0.113 0.000 1.041 81 V CA 0.202 62.424 62.300 -0.130 0.000 1.016 81 V CB 1.032 32.786 31.823 -0.115 0.000 0.984 81 V HN 0.743 nan 8.190 nan 0.000 0.478 82 A N 6.114 128.824 122.820 -0.183 0.000 1.861 82 A HA 0.365 4.685 4.320 0.000 0.000 0.212 82 A C 0.500 178.028 177.584 -0.093 0.000 1.199 82 A CA 1.201 53.204 52.037 -0.057 0.000 0.613 82 A CB 0.082 19.035 19.000 -0.079 0.000 0.846 82 A HN 1.055 nan 8.150 nan 0.000 0.446 83 F N -3.185 116.560 119.950 -0.343 0.000 2.719 83 F HA 0.738 5.265 4.527 0.000 0.000 0.309 83 F C -1.516 174.067 175.800 -0.361 0.000 1.138 83 F CA -1.958 55.771 58.000 -0.452 0.000 0.943 83 F CB 0.683 39.260 39.000 -0.704 0.000 1.304 83 F HN -0.048 nan 8.300 nan 0.000 0.445 84 I N 2.489 123.000 120.570 -0.099 0.000 2.533 84 I HA 0.554 4.724 4.170 0.000 0.000 0.290 84 I C -1.319 174.787 176.117 -0.019 0.000 1.056 84 I CA -0.868 60.405 61.300 -0.044 0.000 1.057 84 I CB 1.930 39.880 38.000 -0.082 0.000 1.240 84 I HN 0.967 nan 8.210 nan 0.000 0.423 85 C N 5.473 124.862 119.300 0.148 0.000 2.431 85 C HA 0.563 5.023 4.460 0.000 0.000 0.321 85 C C -0.684 174.403 174.990 0.163 0.000 1.202 85 C CA -0.133 59.002 59.018 0.194 0.000 1.398 85 C CB 1.074 29.026 27.740 0.353 0.000 2.047 85 C HN 0.917 nan 8.230 nan 0.000 0.465 86 E N 3.442 123.722 120.200 0.133 0.000 2.234 86 E HA 0.741 5.091 4.350 0.000 0.000 0.266 86 E C -1.457 175.207 176.600 0.107 0.000 0.877 86 E CA -0.410 56.051 56.400 0.103 0.000 0.758 86 E CB 2.095 31.836 29.700 0.068 0.000 1.170 86 E HN 0.600 nan 8.360 nan 0.000 0.415 87 V N 3.761 123.735 119.914 0.101 0.000 2.789 87 V HA 0.381 4.501 4.120 0.000 0.000 0.311 87 V C -0.715 175.424 176.094 0.076 0.000 1.073 87 V CA -0.789 61.564 62.300 0.089 0.000 0.921 87 V CB 2.180 34.058 31.823 0.092 0.000 1.009 87 V HN 0.557 nan 8.190 nan 0.000 0.426 88 K N 3.042 123.480 120.400 0.063 0.000 2.540 88 K HA 0.439 4.759 4.320 0.000 0.000 0.218 88 K C -0.696 175.921 176.600 0.028 0.000 1.017 88 K CA -0.502 55.816 56.287 0.051 0.000 1.029 88 K CB 1.003 33.535 32.500 0.053 0.000 1.348 88 K HN 0.665 nan 8.250 nan 0.000 0.508 89 Q N 2.325 122.137 119.800 0.020 0.000 2.274 89 Q HA 0.568 4.908 4.340 0.000 0.000 0.256 89 Q C -1.399 174.546 176.000 -0.092 0.000 0.927 89 Q CA -0.180 55.606 55.803 -0.028 0.000 0.939 89 Q CB 1.620 30.367 28.738 0.014 0.000 1.201 89 Q HN 0.606 nan 8.270 nan 0.000 0.426 90 A N 2.379 125.042 122.820 -0.261 0.000 2.486 90 A HA 1.014 5.334 4.320 0.000 0.000 0.289 90 A C -0.650 176.585 177.584 -0.581 0.000 1.176 90 A CA -0.286 51.534 52.037 -0.363 0.000 0.757 90 A CB 1.773 20.535 19.000 -0.397 0.000 1.337 90 A HN 0.864 nan 8.150 nan 0.000 0.423 91 G N -1.282 107.266 108.800 -0.421 0.000 2.742 91 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 91 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 91 G C -1.849 172.846 174.900 -0.341 0.000 1.436 91 G CA -0.359 44.424 45.100 -0.527 0.000 0.928 91 G HN 0.998 nan 8.290 nan 0.000 0.520 92 V N 1.412 121.123 119.914 -0.338 0.000 2.370 92 V HA 0.609 4.729 4.120 0.000 0.000 0.279 92 V C -0.842 175.086 176.094 -0.278 0.000 1.029 92 V CA -0.408 61.841 62.300 -0.086 0.000 0.870 92 V CB 0.521 32.377 31.823 0.056 0.000 0.984 92 V HN 0.506 nan 8.190 nan 0.000 0.451 93 F N 1.595 121.587 119.950 0.071 0.000 2.522 93 F HA 0.548 5.075 4.527 0.000 0.000 0.324 93 F C 0.683 176.565 175.800 0.137 0.000 1.077 93 F CA -0.779 57.265 58.000 0.073 0.000 0.944 93 F CB 1.876 40.900 39.000 0.041 0.000 1.175 93 F HN 0.239 nan 8.300 nan 0.000 0.468 94 T N 4.416 119.136 114.554 0.278 0.000 2.753 94 T HA 0.631 4.981 4.350 0.000 0.000 0.297 94 T C -0.283 174.556 174.700 0.231 0.000 0.981 94 T CA -0.231 62.001 62.100 0.220 0.000 0.956 94 T CB -0.160 68.781 68.868 0.122 0.000 0.936 94 T HN 0.295 nan 8.240 nan 0.000 0.463 95 I N 3.284 124.033 120.570 0.298 0.000 2.498 95 I HA 0.616 4.786 4.170 0.000 0.000 0.290 95 I C -0.059 176.165 176.117 0.179 0.000 1.032 95 I CA -0.716 60.678 61.300 0.156 0.000 1.073 95 I CB 1.991 39.946 38.000 -0.074 0.000 1.251 95 I HN 0.659 nan 8.210 nan 0.000 0.426 96 S N 2.631 118.385 115.700 0.090 0.000 2.543 96 S HA 0.729 5.199 4.470 0.000 0.000 0.274 96 S C -0.103 174.525 174.600 0.045 0.000 1.149 96 S CA -0.187 58.064 58.200 0.085 0.000 0.866 96 S CB 1.749 65.004 63.200 0.092 0.000 1.111 96 S HN 1.451 nan 8.310 nan 0.000 0.457 97 G N 0.657 109.482 108.800 0.041 0.000 2.248 97 G HA2 -0.114 3.846 3.960 0.000 0.000 0.252 97 G HA3 -0.114 3.846 3.960 0.000 0.000 0.252 97 G C -0.620 174.288 174.900 0.015 0.000 1.085 97 G CA 0.081 45.197 45.100 0.027 0.000 0.845 97 G HN 0.993 nan 8.290 nan 0.000 0.494 98 L N 0.004 121.234 121.223 0.012 0.000 2.408 98 L HA 0.481 4.821 4.340 0.000 0.000 0.268 98 L C 0.159 177.036 176.870 0.013 0.000 0.986 98 L CA -1.313 53.529 54.840 0.002 0.000 0.820 98 L CB 1.638 43.685 42.059 -0.019 0.000 1.303 98 L HN 0.098 nan 8.230 nan 0.000 0.411 99 E N 1.209 121.419 120.200 0.017 0.000 2.408 99 E HA -0.007 4.343 4.350 0.000 0.000 0.259 99 E C 0.013 176.638 176.600 0.041 0.000 1.110 99 E CA -0.291 56.126 56.400 0.028 0.000 0.929 99 E CB 0.779 30.495 29.700 0.027 0.000 0.971 99 E HN 0.478 nan 8.360 nan 0.000 0.438 100 D N 0.715 121.145 120.400 0.051 0.000 2.170 100 D HA -0.177 4.463 4.640 0.000 0.000 0.193 100 D C 1.761 178.126 176.300 0.108 0.000 1.004 100 D CA 1.370 55.413 54.000 0.071 0.000 0.860 100 D CB -0.094 40.748 40.800 0.070 0.000 0.931 100 D HN 0.210 nan 8.370 nan 0.000 0.448 101 V N 1.245 121.231 119.914 0.120 0.000 2.323 101 V HA -0.216 3.904 4.120 0.000 0.000 0.244 101 V C 2.427 178.638 176.094 0.195 0.000 1.041 101 V CA 1.369 63.788 62.300 0.199 0.000 1.025 101 V CB -0.682 31.248 31.823 0.177 0.000 0.656 101 V HN 0.196 nan 8.190 nan 0.000 0.451 102 Q N 0.059 119.912 119.800 0.087 0.000 2.124 102 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 102 Q C 2.087 178.105 176.000 0.030 0.000 0.977 102 Q CA 1.863 57.685 55.803 0.031 0.000 0.850 102 Q CB -0.878 27.858 28.738 -0.004 0.000 0.901 102 Q HN 0.592 nan 8.270 nan 0.000 0.429 103 M N 1.393 121.003 119.600 0.017 0.000 2.132 103 M HA 0.034 4.514 4.480 0.000 0.000 0.263 103 M C 2.060 178.329 176.300 -0.052 0.000 1.065 103 M CA 1.767 57.034 55.300 -0.054 0.000 1.122 103 M CB -0.568 31.998 32.600 -0.057 0.000 1.365 103 M HN 0.196 nan 8.290 nan 0.000 0.411 104 A N -1.046 121.817 122.820 0.072 0.000 1.933 104 A HA -0.233 4.087 4.320 0.000 0.000 0.218 104 A C 2.348 180.031 177.584 0.165 0.000 1.175 104 A CA 1.962 54.057 52.037 0.096 0.000 0.628 104 A CB -1.366 17.826 19.000 0.320 0.000 0.814 104 A HN 0.780 nan 8.150 nan 0.000 0.444 105 H N -0.962 118.185 119.070 0.128 0.000 2.357 105 H HA -0.156 4.400 4.556 0.000 0.000 0.301 105 H C 2.300 177.514 175.328 -0.190 0.000 1.082 105 H CA 1.834 57.772 56.048 -0.183 0.000 1.342 105 H CB -0.309 29.054 29.762 -0.665 0.000 1.389 105 H HN 0.537 nan 8.280 nan 0.000 0.511 106 C N 0.860 120.054 119.300 -0.178 0.000 2.425 106 C HA -0.065 4.395 4.460 0.000 0.000 0.277 106 C C 2.879 177.638 174.990 -0.386 0.000 1.280 106 C CA 0.670 59.521 59.018 -0.278 0.000 1.744 106 C CB -1.334 26.281 27.740 -0.209 0.000 1.989 106 C HN 0.544 nan 8.230 nan 0.000 0.491 107 L N 0.652 121.671 121.223 -0.340 0.000 2.209 107 L HA 0.020 4.360 4.340 0.000 0.000 0.207 107 L C 2.709 179.379 176.870 -0.334 0.000 1.094 107 L CA 1.896 56.517 54.840 -0.366 0.000 0.790 107 L CB -0.666 41.202 42.059 -0.318 0.000 0.932 107 L HN 0.575 nan 8.230 nan 0.000 0.447 108 T N -6.284 108.096 114.554 -0.290 0.000 3.040 108 T HA 0.071 4.421 4.350 0.000 0.000 0.250 108 T C 1.542 176.130 174.700 -0.187 0.000 1.058 108 T CA 0.636 62.607 62.100 -0.214 0.000 0.988 108 T CB 0.762 69.525 68.868 -0.175 0.000 0.993 108 T HN 0.120 nan 8.240 nan 0.000 0.519 109 S N -0.094 115.391 115.700 -0.359 0.000 3.429 109 S HA 0.170 4.640 4.470 0.000 0.000 0.237 109 S C 1.847 176.166 174.600 -0.468 0.000 1.037 109 S CA 0.032 57.996 58.200 -0.392 0.000 0.806 109 S CB -0.239 62.581 63.200 -0.634 0.000 0.882 109 S HN 0.386 nan 8.310 nan 0.000 0.556 110 Q N 0.415 119.893 119.800 -0.536 0.000 2.014 110 Q HA -0.168 4.172 4.340 0.000 0.000 0.207 110 Q C 2.414 178.204 176.000 -0.350 0.000 0.993 110 Q CA 2.248 57.842 55.803 -0.349 0.000 0.850 110 Q CB -0.446 28.121 28.738 -0.285 0.000 0.916 110 Q HN 0.624 nan 8.270 nan 0.000 0.417 111 C N -0.003 118.994 119.300 -0.503 0.000 2.462 111 C HA -0.077 4.383 4.460 0.000 0.000 0.278 111 C C -0.351 174.393 174.990 -0.410 0.000 1.253 111 C CA 0.498 59.127 59.018 -0.648 0.000 1.713 111 C CB -1.475 25.534 27.740 -1.217 0.000 2.049 111 C HN 0.411 nan 8.230 nan 0.000 0.477 112 P HA -0.140 nan 4.420 nan 0.000 0.217 112 P C 1.324 178.178 177.300 -0.742 0.000 1.148 112 P CA 1.426 64.124 63.100 -0.671 0.000 0.828 112 P CB -0.389 30.687 31.700 -1.040 0.000 0.783 113 N N -1.136 117.161 118.700 -0.672 0.000 2.244 113 N HA -0.090 4.651 4.740 0.000 0.000 0.183 113 N C 1.575 177.121 175.510 0.061 0.000 1.016 113 N CA 1.024 53.947 53.050 -0.212 0.000 0.866 113 N CB -0.190 38.257 38.487 -0.068 0.000 0.980 113 N HN 0.132 nan 8.380 nan 0.000 0.430 114 M N 0.381 120.008 119.600 0.045 0.000 2.200 114 M HA -0.079 4.401 4.480 0.000 0.000 0.265 114 M C 1.960 178.442 176.300 0.302 0.000 1.066 114 M CA 1.013 56.427 55.300 0.191 0.000 1.127 114 M CB -0.086 32.653 32.600 0.231 0.000 1.379 114 M HN 0.147 nan 8.290 nan 0.000 0.420 115 L N -1.390 119.970 121.223 0.228 0.000 2.240 115 L HA -0.115 4.225 4.340 0.000 0.000 0.211 115 L C 2.387 179.445 176.870 0.313 0.000 1.106 115 L CA 0.572 55.560 54.840 0.245 0.000 0.793 115 L CB -0.683 41.448 42.059 0.119 0.000 0.927 115 L HN 0.147 nan 8.230 nan 0.000 0.446 116 F N 2.607 122.666 119.950 0.183 0.000 2.043 116 F HA -0.178 4.349 4.527 0.000 0.000 0.297 116 F C -0.247 175.662 175.800 0.182 0.000 1.118 116 F CA 2.036 60.181 58.000 0.242 0.000 1.202 116 F CB -1.528 37.693 39.000 0.368 0.000 0.965 116 F HN 0.042 nan 8.300 nan 0.000 0.482 117 P HA -0.241 nan 4.420 nan 0.000 0.218 117 P C 1.233 178.390 177.300 -0.238 0.000 1.146 117 P CA 1.944 64.985 63.100 -0.100 0.000 0.813 117 P CB -0.491 31.150 31.700 -0.099 0.000 0.778 118 Y N 0.479 120.744 120.300 -0.059 0.000 2.263 118 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 118 Y C 2.900 178.738 175.900 -0.104 0.000 1.130 118 Y CA 1.127 59.189 58.100 -0.063 0.000 1.179 118 Y CB -1.373 37.063 38.460 -0.040 0.000 0.998 118 Y HN -0.049 nan 8.280 nan 0.000 0.532 119 A N 0.365 123.177 122.820 -0.013 0.000 1.969 119 A HA -0.167 4.153 4.320 0.000 0.000 0.218 119 A C 2.292 179.760 177.584 -0.194 0.000 1.169 119 A CA 1.463 53.445 52.037 -0.092 0.000 0.635 119 A CB -0.646 18.290 19.000 -0.106 0.000 0.810 119 A HN 0.428 nan 8.150 nan 0.000 0.445 120 R N -0.206 120.075 120.500 -0.365 0.000 2.073 120 R HA -0.181 4.159 4.340 0.000 0.000 0.234 120 R C 2.138 178.353 176.300 -0.142 0.000 1.134 120 R CA 1.780 57.696 56.100 -0.308 0.000 0.952 120 R CB -0.308 29.806 30.300 -0.309 0.000 0.850 120 R HN 0.498 nan 8.270 nan 0.000 0.433 121 E N 0.854 120.979 120.200 -0.125 0.000 2.153 121 E HA -0.188 4.162 4.350 0.000 0.000 0.194 121 E C 1.946 178.513 176.600 -0.055 0.000 0.988 121 E CA 0.955 57.305 56.400 -0.084 0.000 0.811 121 E CB -0.118 29.526 29.700 -0.093 0.000 0.746 121 E HN 0.339 nan 8.360 nan 0.000 0.466 122 L N 0.506 121.706 121.223 -0.037 0.000 2.027 122 L HA -0.128 4.212 4.340 0.000 0.000 0.206 122 L C 2.483 179.339 176.870 -0.022 0.000 1.074 122 L CA 1.373 56.203 54.840 -0.017 0.000 0.745 122 L CB -0.867 41.199 42.059 0.012 0.000 0.898 122 L HN -0.055 nan 8.230 nan 0.000 0.433 123 V N -0.887 119.022 119.914 -0.008 0.000 2.287 123 V HA -0.310 3.810 4.120 0.000 0.000 0.248 123 V C 2.793 178.871 176.094 -0.027 0.000 1.053 123 V CA 1.941 64.256 62.300 0.025 0.000 1.027 123 V CB -0.874 30.988 31.823 0.066 0.000 0.646 123 V HN 0.645 nan 8.190 nan 0.000 0.447 124 S N -0.033 115.644 115.700 -0.037 0.000 2.365 124 S HA -0.285 4.185 4.470 0.000 0.000 0.225 124 S C 2.102 176.649 174.600 -0.088 0.000 1.039 124 S CA 2.080 60.251 58.200 -0.049 0.000 1.033 124 S CB -0.586 62.588 63.200 -0.043 0.000 0.887 124 S HN 0.678 nan 8.310 nan 0.000 0.447 125 N N 0.915 119.559 118.700 -0.093 0.000 2.084 125 N HA -0.065 4.675 4.740 0.000 0.000 0.190 125 N C 1.852 177.243 175.510 -0.199 0.000 1.030 125 N CA 1.628 54.608 53.050 -0.115 0.000 0.849 125 N CB -0.477 37.959 38.487 -0.085 0.000 1.012 125 N HN 0.445 nan 8.380 nan 0.000 0.423 126 L N 0.329 121.401 121.223 -0.253 0.000 2.056 126 L HA -0.102 4.238 4.340 0.000 0.000 0.207 126 L C 2.530 178.898 176.870 -0.836 0.000 1.078 126 L CA 0.544 55.063 54.840 -0.534 0.000 0.749 126 L CB -0.412 41.396 42.059 -0.419 0.000 0.901 126 L HN -0.051 nan 8.230 nan 0.000 0.433 127 V N 0.217 119.843 119.914 -0.481 0.000 2.287 127 V HA -0.318 3.802 4.120 0.000 0.000 0.248 127 V C 2.308 178.305 176.094 -0.162 0.000 1.053 127 V CA 1.908 64.004 62.300 -0.340 0.000 1.027 127 V CB -0.679 31.006 31.823 -0.231 0.000 0.646 127 V HN 0.503 nan 8.190 nan 0.000 0.447 128 N N 0.181 118.780 118.700 -0.168 0.000 2.104 128 N HA -0.164 4.576 4.740 0.000 0.000 0.190 128 N C 1.904 177.320 175.510 -0.156 0.000 1.024 128 N CA 1.209 54.184 53.050 -0.125 0.000 0.853 128 N CB -0.376 38.040 38.487 -0.118 0.000 1.008 128 N HN 0.402 nan 8.380 nan 0.000 0.424 129 R N 0.024 120.382 120.500 -0.236 0.000 2.193 129 R HA -0.018 4.322 4.340 0.000 0.000 0.229 129 R C 1.790 177.991 176.300 -0.166 0.000 1.110 129 R CA 0.871 56.839 56.100 -0.220 0.000 0.988 129 R CB -0.756 29.370 30.300 -0.291 0.000 0.871 129 R HN 0.245 nan 8.270 nan 0.000 0.458 130 G N 0.711 109.433 108.800 -0.130 0.000 3.042 130 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 130 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 130 G C 0.306 175.068 174.900 -0.231 0.000 1.166 130 G CA 0.595 45.730 45.100 0.059 0.000 0.767 130 G HN 0.323 nan 8.290 nan 0.000 0.546 131 T N -2.271 112.164 114.554 -0.200 0.000 4.096 131 T HA -0.254 4.096 4.350 0.000 0.000 0.343 131 T C 0.126 174.608 174.700 -0.364 0.000 0.756 131 T CA 0.636 62.556 62.100 -0.300 0.000 1.914 131 T CB -2.974 65.648 68.868 -0.410 0.000 1.873 131 T HN 0.192 nan 8.240 nan 0.000 0.850 132 F N 1.624 121.535 119.950 -0.064 0.000 2.403 132 F HA 0.635 5.162 4.527 0.000 0.000 0.326 132 F C -1.465 174.198 175.800 -0.228 0.000 1.081 132 F CA -2.566 55.344 58.000 -0.151 0.000 1.041 132 F CB 0.838 39.880 39.000 0.070 0.000 1.234 132 F HN -0.023 nan 8.300 nan 0.000 0.503 133 P HA 0.114 nan 4.420 nan 0.000 0.268 133 P C -0.851 176.501 177.300 0.086 0.000 1.205 133 P CA -0.295 62.748 63.100 -0.095 0.000 0.771 133 P CB 0.556 32.142 31.700 -0.191 0.000 0.858 134 A N 3.234 126.086 122.820 0.053 0.000 2.616 134 A HA 0.107 4.427 4.320 0.000 0.000 0.234 134 A C 0.036 177.694 177.584 0.125 0.000 1.024 134 A CA 0.382 52.459 52.037 0.066 0.000 0.758 134 A CB -0.683 18.335 19.000 0.030 0.000 0.939 134 A HN 0.615 nan 8.150 nan 0.000 0.510 135 L N 2.937 124.228 121.223 0.113 0.000 2.415 135 L HA 0.477 4.817 4.340 0.000 0.000 0.268 135 L C -1.241 175.675 176.870 0.076 0.000 0.984 135 L CA -0.470 54.455 54.840 0.142 0.000 0.853 135 L CB 1.406 43.608 42.059 0.237 0.000 1.215 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 N N 6.545 125.279 118.700 0.056 0.000 2.621 136 N HA 0.350 5.090 4.740 0.000 0.000 0.237 136 N C -0.669 174.854 175.510 0.022 0.000 0.997 136 N CA -0.422 52.644 53.050 0.027 0.000 0.918 136 N CB 1.695 40.195 38.487 0.021 0.000 1.122 136 N HN 0.647 nan 8.380 nan 0.000 0.510 137 L N 1.429 122.657 121.223 0.009 0.000 2.653 137 L HA -0.100 4.240 4.340 0.000 0.000 0.288 137 L C 0.945 177.841 176.870 0.044 0.000 1.243 137 L CA 0.422 55.253 54.840 -0.015 0.000 0.906 137 L CB -0.257 41.807 42.059 0.008 0.000 1.154 137 L HN 0.387 nan 8.230 nan 0.000 0.498 138 S N 3.375 119.050 115.700 -0.042 0.000 2.585 138 S HA 0.292 4.762 4.470 0.000 0.000 0.273 138 S C -2.105 172.483 174.600 -0.019 0.000 1.339 138 S CA -1.325 56.858 58.200 -0.027 0.000 1.028 138 S CB 0.229 63.384 63.200 -0.075 0.000 0.906 138 S HN 0.436 nan 8.310 nan 0.000 0.528 139 P HA 0.190 nan 4.420 nan 0.000 0.266 139 P C -1.050 176.072 177.300 -0.296 0.000 1.193 139 P CA -0.201 62.845 63.100 -0.090 0.000 0.770 139 P CB 0.309 31.989 31.700 -0.033 0.000 0.836 140 V N 3.041 122.602 119.914 -0.587 0.000 2.581 140 V HA 0.281 4.401 4.120 0.000 0.000 0.303 140 V C 0.446 176.216 176.094 -0.540 0.000 1.041 140 V CA -0.702 61.184 62.300 -0.690 0.000 0.907 140 V CB 1.697 32.793 31.823 -1.211 0.000 0.994 140 V HN 0.551 nan 8.190 nan 0.000 0.442 141 N N 2.907 121.375 118.700 -0.387 0.000 2.469 141 N HA 0.229 4.969 4.740 0.000 0.000 0.239 141 N C 0.302 175.670 175.510 -0.235 0.000 1.053 141 N CA -0.065 52.863 53.050 -0.203 0.000 0.937 141 N CB 0.522 38.946 38.487 -0.105 0.000 1.163 141 N HN 0.619 nan 8.380 nan 0.000 0.509 142 F N 1.216 121.129 119.950 -0.060 0.000 2.456 142 F HA 0.012 4.539 4.527 0.000 0.000 0.298 142 F C 1.824 177.635 175.800 0.019 0.000 1.104 142 F CA 0.163 58.138 58.000 -0.042 0.000 1.435 142 F CB 0.381 39.331 39.000 -0.082 0.000 1.078 142 F HN 0.386 nan 8.300 nan 0.000 0.546 143 D N 0.403 120.920 120.400 0.194 0.000 2.221 143 D HA -0.166 4.474 4.640 0.000 0.000 0.204 143 D C 2.294 178.751 176.300 0.263 0.000 0.982 143 D CA 1.160 55.304 54.000 0.241 0.000 0.857 143 D CB -0.237 40.675 40.800 0.186 0.000 0.934 143 D HN 0.293 nan 8.370 nan 0.000 0.475 144 A N 0.679 123.588 122.820 0.147 0.000 1.898 144 A HA -0.087 4.233 4.320 0.000 0.000 0.216 144 A C 2.300 179.960 177.584 0.125 0.000 1.181 144 A CA 0.690 52.791 52.037 0.106 0.000 0.620 144 A CB -0.613 18.402 19.000 0.025 0.000 0.819 144 A HN 0.216 nan 8.150 nan 0.000 0.442 145 L N -1.712 119.596 121.223 0.142 0.000 2.465 145 L HA -0.056 4.284 4.340 0.000 0.000 0.224 145 L C 2.299 179.285 176.870 0.193 0.000 1.145 145 L CA 0.772 55.701 54.840 0.148 0.000 0.834 145 L CB -0.419 41.747 42.059 0.179 0.000 0.944 145 L HN 0.559 nan 8.230 nan 0.000 0.451 146 F N 0.169 120.186 119.950 0.112 0.000 2.149 146 F HA -0.085 4.442 4.527 0.000 0.000 0.294 146 F C 2.157 178.068 175.800 0.185 0.000 1.095 146 F CA 1.109 59.193 58.000 0.140 0.000 1.276 146 F CB -0.221 38.885 39.000 0.177 0.000 1.023 146 F HN -0.271 nan 8.300 nan 0.000 0.480 147 V N 1.092 121.068 119.914 0.103 0.000 2.295 147 V HA -0.304 3.816 4.120 0.000 0.000 0.246 147 V C 2.275 178.324 176.094 -0.074 0.000 1.049 147 V CA 2.396 64.680 62.300 -0.026 0.000 1.024 147 V CB -0.793 31.088 31.823 0.097 0.000 0.648 147 V HN 0.353 nan 8.190 nan 0.000 0.447 148 E N -1.031 119.172 120.200 0.004 0.000 2.130 148 E HA -0.298 4.052 4.350 0.000 0.000 0.196 148 E C 2.041 178.634 176.600 -0.011 0.000 0.998 148 E CA 1.990 58.391 56.400 0.003 0.000 0.806 148 E CB -0.299 29.424 29.700 0.038 0.000 0.738 148 E HN 0.739 nan 8.360 nan 0.000 0.459 149 Y N 1.299 121.505 120.300 -0.157 0.000 2.060 149 Y HA -0.283 4.267 4.550 0.000 0.000 0.276 149 Y C 2.291 178.061 175.900 -0.217 0.000 1.127 149 Y CA 1.649 59.643 58.100 -0.178 0.000 1.104 149 Y CB -0.358 37.971 38.460 -0.219 0.000 0.983 149 Y HN -0.071 nan 8.280 nan 0.000 0.483 150 M N 0.830 120.206 119.600 -0.373 0.000 2.147 150 M HA -0.303 4.177 4.480 0.000 0.000 0.253 150 M C 0.883 177.011 176.300 -0.286 0.000 1.075 150 M CA 1.500 56.568 55.300 -0.387 0.000 1.085 150 M CB -1.910 30.479 32.600 -0.352 0.000 1.305 150 M HN 0.307 nan 8.290 nan 0.000 0.409 151 N N 0.000 118.580 118.700 -0.200 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 52.967 53.050 -0.138 0.000 0.885 151 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667