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 2ve6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 Q N 3.570 123.442 119.800 0.120 0.000 2.374 2 Q HA 0.417 4.754 4.340 -0.004 0.000 0.250 2 Q C -1.247 174.846 176.000 0.156 0.000 0.918 2 Q CA -0.555 55.361 55.803 0.189 0.000 0.778 2 Q CB 2.739 31.580 28.738 0.172 0.000 1.328 2 Q HN 0.540 nan 8.270 nan 0.000 0.445 3 K N 1.434 121.946 120.400 0.186 0.000 2.156 3 K HA 0.386 4.703 4.320 -0.004 0.000 0.271 3 K C 0.127 176.780 176.600 0.088 0.000 0.995 3 K CA -0.455 55.910 56.287 0.129 0.000 0.890 3 K CB 1.405 33.985 32.500 0.134 0.000 1.073 3 K HN 0.472 nan 8.250 nan 0.000 0.454 4 T N 0.719 115.305 114.554 0.053 0.000 2.845 4 T HA 0.353 4.700 4.350 -0.004 0.000 0.288 4 T C -2.375 172.332 174.700 0.012 0.000 0.980 4 T CA -2.190 59.910 62.100 -0.000 0.000 1.071 4 T CB 1.000 69.885 68.868 0.027 0.000 0.941 4 T HN 0.174 nan 8.240 nan 0.000 0.487 5 P HA 0.114 nan 4.420 nan 0.000 0.269 5 P C -0.579 176.751 177.300 0.049 0.000 1.211 5 P CA -0.168 62.948 63.100 0.026 0.000 0.781 5 P CB 0.315 31.939 31.700 -0.125 0.000 0.877 6 Q N 1.433 121.281 119.800 0.080 0.000 2.333 6 Q HA 0.467 4.804 4.340 -0.004 0.000 0.268 6 Q C -0.530 175.514 176.000 0.073 0.000 1.007 6 Q CA -0.306 55.540 55.803 0.072 0.000 0.810 6 Q CB 1.620 30.406 28.738 0.080 0.000 1.264 6 Q HN 0.430 nan 8.270 nan 0.000 0.452 7 I N 2.486 123.100 120.570 0.074 0.000 2.355 7 I HA 0.259 4.427 4.170 -0.004 0.000 0.288 7 I C -0.177 176.023 176.117 0.139 0.000 0.999 7 I CA -0.371 60.978 61.300 0.082 0.000 1.163 7 I CB 1.296 39.322 38.000 0.045 0.000 1.316 7 I HN 0.292 nan 8.210 nan 0.000 0.454 8 Q N 5.530 125.456 119.800 0.210 0.000 2.330 8 Q HA 0.588 4.925 4.340 -0.004 0.000 0.269 8 Q C -1.274 174.909 176.000 0.305 0.000 1.022 8 Q CA -0.737 55.249 55.803 0.305 0.000 0.796 8 Q CB 3.231 32.218 28.738 0.416 0.000 1.271 8 Q HN 0.408 nan 8.270 nan 0.000 0.450 9 V N 3.875 123.954 119.914 0.274 0.000 2.384 9 V HA 0.605 4.722 4.120 -0.004 0.000 0.287 9 V C -0.963 175.342 176.094 0.351 0.000 1.020 9 V CA -0.729 61.664 62.300 0.155 0.000 0.850 9 V CB 0.066 31.982 31.823 0.155 0.000 0.987 9 V HN 0.720 nan 8.190 nan 0.000 0.436 10 Y N 1.763 122.132 120.300 0.115 0.000 2.609 10 Y HA 0.806 5.355 4.550 -0.001 0.000 0.336 10 Y C -0.218 175.665 175.900 -0.029 0.000 1.129 10 Y CA -1.146 57.060 58.100 0.175 0.000 1.040 10 Y CB 1.244 39.786 38.460 0.136 0.000 1.310 10 Y HN 0.565 nan 8.280 nan 0.000 0.460 11 S N 0.865 116.708 115.700 0.240 0.000 2.690 11 S HA 0.526 4.993 4.470 -0.004 0.000 0.291 11 S C 0.711 175.405 174.600 0.157 0.000 1.138 11 S CA -0.535 57.711 58.200 0.077 0.000 1.013 11 S CB 2.208 65.523 63.200 0.192 0.000 1.053 11 S HN 0.973 nan 8.310 nan 0.000 0.539 12 R N 0.954 121.475 120.500 0.035 0.000 2.064 12 R HA 0.032 4.370 4.340 -0.004 0.000 0.228 12 R C 0.481 176.673 176.300 -0.180 0.000 1.144 12 R CA 1.619 57.649 56.100 -0.117 0.000 0.932 12 R CB -0.840 29.296 30.300 -0.274 0.000 0.833 12 R HN 0.832 nan 8.270 nan 0.000 0.429 13 H N -0.088 119.030 119.070 0.081 0.000 2.508 13 H HA 0.340 4.894 4.556 -0.004 0.000 0.344 13 H C -2.091 173.305 175.328 0.113 0.000 1.192 13 H CA -2.586 53.503 56.048 0.069 0.000 1.290 13 H CB 0.555 30.334 29.762 0.029 0.000 1.571 13 H HN 0.109 nan 8.280 nan 0.000 0.555 14 P HA -0.001 nan 4.420 nan 0.000 0.264 14 P C -2.378 175.040 177.300 0.197 0.000 1.183 14 P CA -0.751 62.460 63.100 0.186 0.000 0.763 14 P CB -0.239 31.535 31.700 0.124 0.000 0.807 15 P HA 0.193 nan 4.420 nan 0.000 0.276 15 P C -0.713 176.677 177.300 0.149 0.000 1.253 15 P CA 0.202 63.467 63.100 0.274 0.000 0.766 15 P CB 0.818 32.785 31.700 0.445 0.000 0.845 16 E N 2.313 122.569 120.200 0.093 0.000 2.246 16 E HA 0.247 4.595 4.350 -0.004 0.000 0.266 16 E C -0.486 176.132 176.600 0.030 0.000 0.880 16 E CA -0.947 55.482 56.400 0.049 0.000 0.762 16 E CB 1.177 30.887 29.700 0.017 0.000 1.180 16 E HN 0.339 nan 8.360 nan 0.000 0.416 17 N N 1.252 119.978 118.700 0.044 0.000 2.411 17 N HA 0.061 4.798 4.740 -0.004 0.000 0.261 17 N C 0.952 176.465 175.510 0.006 0.000 1.248 17 N CA 1.361 54.435 53.050 0.040 0.000 0.885 17 N CB 0.951 39.468 38.487 0.051 0.000 1.062 17 N HN 0.920 nan 8.380 nan 0.000 0.471 18 G N 1.277 110.071 108.800 -0.011 0.000 2.176 18 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.253 18 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.253 18 G C -0.155 174.714 174.900 -0.052 0.000 0.979 18 G CA -0.043 45.043 45.100 -0.024 0.000 0.641 18 G HN 0.544 nan 8.290 nan 0.000 0.530 19 K N 1.524 121.876 120.400 -0.080 0.000 2.274 19 K HA 0.460 4.777 4.320 -0.004 0.000 0.262 19 K C -2.552 173.953 176.600 -0.158 0.000 0.961 19 K CA -1.976 54.250 56.287 -0.101 0.000 0.833 19 K CB 2.644 35.089 32.500 -0.091 0.000 1.102 19 K HN 0.039 nan 8.250 nan 0.000 0.436 20 P HA -0.007 nan 4.420 nan 0.000 0.268 20 P C -0.809 176.408 177.300 -0.138 0.000 1.205 20 P CA 0.056 63.063 63.100 -0.155 0.000 0.771 20 P CB 0.668 32.321 31.700 -0.078 0.000 0.858 21 N N 1.851 120.425 118.700 -0.210 0.000 3.204 21 N HA 0.497 5.235 4.740 -0.004 0.000 0.285 21 N C -1.491 174.056 175.510 0.062 0.000 1.536 21 N CA -0.683 52.316 53.050 -0.085 0.000 0.832 21 N CB 1.522 39.828 38.487 -0.302 0.000 1.645 21 N HN 0.203 nan 8.380 nan 0.000 0.586 22 I N 1.703 122.377 120.570 0.174 0.000 2.466 22 I HA 0.338 4.506 4.170 -0.004 0.000 0.289 22 I C -0.822 175.333 176.117 0.064 0.000 1.026 22 I CA -0.834 60.567 61.300 0.168 0.000 1.078 22 I CB 2.190 40.213 38.000 0.039 0.000 1.249 22 I HN 0.299 nan 8.210 nan 0.000 0.429 23 L N 7.574 128.653 121.223 -0.240 0.000 2.272 23 L HA 0.468 4.806 4.340 -0.004 0.000 0.289 23 L C -0.503 176.078 176.870 -0.481 0.000 1.032 23 L CA 0.055 54.467 54.840 -0.714 0.000 0.810 23 L CB 0.610 41.765 42.059 -1.507 0.000 1.205 23 L HN 0.495 nan 8.230 nan 0.000 0.422 24 N N 3.905 122.268 118.700 -0.562 0.000 2.400 24 N HA 0.287 5.024 4.740 -0.004 0.000 0.288 24 N C -1.339 173.842 175.510 -0.550 0.000 1.024 24 N CA -0.365 52.352 53.050 -0.556 0.000 0.894 24 N CB 1.880 39.836 38.487 -0.886 0.000 1.173 24 N HN 0.553 nan 8.380 nan 0.000 0.487 25 c N 4.328 122.776 118.600 -0.253 0.000 2.281 25 c HA 0.420 4.987 4.570 -0.004 0.000 0.323 25 c C -0.866 173.274 174.090 0.082 0.000 1.270 25 c CA -0.613 55.652 56.329 -0.107 0.000 1.559 25 c CB -1.354 41.104 42.510 -0.087 0.000 2.239 25 c HN 0.659 nan 8.230 nan 0.000 0.488 26 Y N 5.544 125.852 120.300 0.015 0.000 2.345 26 Y HA 0.628 5.174 4.550 -0.006 0.000 0.331 26 Y C -0.546 175.458 175.900 0.173 0.000 0.959 26 Y CA -0.604 57.586 58.100 0.150 0.000 1.204 26 Y CB 1.332 39.971 38.460 0.299 0.000 1.135 26 Y HN 0.526 nan 8.280 nan 0.000 0.477 27 V N 6.271 126.134 119.914 -0.085 0.000 2.398 27 V HA 0.641 4.758 4.120 -0.004 0.000 0.286 27 V C -0.076 176.046 176.094 0.048 0.000 1.026 27 V CA -0.261 62.022 62.300 -0.028 0.000 0.868 27 V CB 1.379 33.164 31.823 -0.063 0.000 0.982 27 V HN 0.874 nan 8.190 nan 0.000 0.443 28 T N 0.962 115.579 114.554 0.105 0.000 2.812 28 T HA 0.524 4.872 4.350 -0.004 0.000 0.294 28 T C -0.445 174.392 174.700 0.227 0.000 1.159 28 T CA -0.632 61.553 62.100 0.142 0.000 1.008 28 T CB 1.980 70.802 68.868 -0.076 0.000 1.289 28 T HN 0.471 nan 8.240 nan 0.000 0.514 29 Q N 0.121 119.990 119.800 0.115 0.000 2.478 29 Q HA -0.137 4.201 4.340 -0.004 0.000 0.286 29 Q C -0.848 175.254 176.000 0.170 0.000 1.299 29 Q CA 0.731 56.593 55.803 0.097 0.000 0.826 29 Q CB -2.179 26.609 28.738 0.084 0.000 1.199 29 Q HN 0.768 nan 8.270 nan 0.000 0.451 30 F N -2.296 117.711 119.950 0.095 0.000 2.611 30 F HA 0.892 5.416 4.527 -0.005 0.000 0.324 30 F C -0.277 175.702 175.800 0.298 0.000 1.061 30 F CA -1.153 56.865 58.000 0.029 0.000 0.954 30 F CB 1.852 40.710 39.000 -0.237 0.000 1.301 30 F HN 0.065 nan 8.300 nan 0.000 0.482 31 H N 0.963 120.246 119.070 0.356 0.000 3.139 31 H HA 0.299 4.853 4.556 -0.004 0.000 0.325 31 H C -3.254 172.349 175.328 0.459 0.000 1.146 31 H CA -1.342 54.950 56.048 0.407 0.000 1.351 31 H CB 2.960 32.885 29.762 0.271 0.000 2.005 31 H HN 0.547 nan 8.280 nan 0.000 0.517 32 P HA 0.124 nan 4.420 nan 0.000 0.273 32 P C -2.213 175.028 177.300 -0.098 0.000 1.250 32 P CA -1.069 61.882 63.100 -0.249 0.000 0.793 32 P CB 0.654 32.283 31.700 -0.119 0.000 1.011 33 P HA -0.099 nan 4.420 nan 0.000 0.223 33 P C 0.522 177.778 177.300 -0.072 0.000 1.151 33 P CA 1.089 63.806 63.100 -0.639 0.000 0.787 33 P CB -0.422 30.427 31.700 -1.419 0.000 0.788 34 H N 0.509 119.477 119.070 -0.170 0.000 3.046 34 H HA 0.333 4.887 4.556 -0.004 0.000 0.303 34 H C -0.223 175.016 175.328 -0.148 0.000 1.002 34 H CA 0.532 56.490 56.048 -0.149 0.000 1.460 34 H CB -0.401 29.253 29.762 -0.182 0.000 1.493 34 H HN -0.013 nan 8.280 nan 0.000 0.559 35 I N 3.884 124.123 120.570 -0.551 0.000 2.918 35 I HA 0.252 4.419 4.170 -0.004 0.000 0.301 35 I C -1.378 174.481 176.117 -0.431 0.000 1.312 35 I CA -0.759 60.300 61.300 -0.401 0.000 1.007 35 I CB 2.012 39.773 38.000 -0.399 0.000 1.281 35 I HN 0.693 nan 8.210 nan 0.000 0.440 36 E N 6.962 126.993 120.200 -0.283 0.000 2.182 36 E HA 0.569 4.916 4.350 -0.004 0.000 0.258 36 E C -1.645 174.866 176.600 -0.148 0.000 0.879 36 E CA -0.498 55.781 56.400 -0.201 0.000 0.754 36 E CB 1.443 31.064 29.700 -0.131 0.000 1.162 36 E HN 0.431 nan 8.360 nan 0.000 0.419 37 I N 4.246 124.736 120.570 -0.134 0.000 2.509 37 I HA 0.300 4.467 4.170 -0.004 0.000 0.293 37 I C -0.711 175.350 176.117 -0.092 0.000 1.020 37 I CA -0.730 60.503 61.300 -0.111 0.000 1.088 37 I CB 1.884 39.820 38.000 -0.107 0.000 1.267 37 I HN 0.498 nan 8.210 nan 0.000 0.430 38 Q N 6.199 125.947 119.800 -0.087 0.000 2.309 38 Q HA 0.620 4.957 4.340 -0.004 0.000 0.273 38 Q C -1.754 174.190 176.000 -0.093 0.000 1.040 38 Q CA -0.991 54.763 55.803 -0.083 0.000 0.834 38 Q CB 2.668 31.364 28.738 -0.070 0.000 1.345 38 Q HN 0.543 nan 8.270 nan 0.000 0.414 39 M N 3.155 122.697 119.600 -0.096 0.000 2.277 39 M HA 0.550 5.027 4.480 -0.004 0.000 0.350 39 M C -0.832 175.416 176.300 -0.087 0.000 1.180 39 M CA -0.507 54.728 55.300 -0.108 0.000 1.103 39 M CB 1.044 33.567 32.600 -0.129 0.000 1.577 39 M HN 0.551 nan 8.290 nan 0.000 0.459 40 L N 2.368 123.535 121.223 -0.093 0.000 2.408 40 L HA 0.562 4.900 4.340 -0.004 0.000 0.268 40 L C -0.524 176.298 176.870 -0.080 0.000 0.986 40 L CA -0.724 54.064 54.840 -0.087 0.000 0.820 40 L CB 2.256 44.240 42.059 -0.124 0.000 1.303 40 L HN 0.648 nan 8.230 nan 0.000 0.411 41 K N 3.475 123.821 120.400 -0.089 0.000 2.425 41 K HA 0.292 4.609 4.320 -0.004 0.000 0.259 41 K C -0.448 176.057 176.600 -0.157 0.000 0.978 41 K CA -0.444 55.712 56.287 -0.218 0.000 0.883 41 K CB 0.630 33.042 32.500 -0.147 0.000 1.110 41 K HN 0.660 nan 8.250 nan 0.000 0.436 42 N N 3.296 121.906 118.700 -0.150 0.000 2.727 42 N HA -0.222 4.516 4.740 -0.004 0.000 0.249 42 N C 0.582 176.086 175.510 -0.010 0.000 1.048 42 N CA 1.505 54.527 53.050 -0.047 0.000 0.714 42 N CB -1.285 37.169 38.487 -0.055 0.000 0.959 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.264 107.534 108.800 -0.003 0.000 2.253 43 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.251 43 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.251 43 G C 0.076 174.965 174.900 -0.018 0.000 0.998 43 G CA 0.880 45.982 45.100 0.004 0.000 0.621 43 G HN 0.667 nan 8.290 nan 0.000 0.524 44 K N 0.928 121.311 120.400 -0.029 0.000 2.130 44 K HA 0.544 4.861 4.320 -0.004 0.000 0.268 44 K C 0.395 176.976 176.600 -0.032 0.000 0.983 44 K CA -0.775 55.497 56.287 -0.025 0.000 0.893 44 K CB 0.738 33.227 32.500 -0.019 0.000 1.066 44 K HN 0.126 nan 8.250 nan 0.000 0.450 45 K N 4.239 124.622 120.400 -0.028 0.000 2.412 45 K HA 0.103 4.420 4.320 -0.004 0.000 0.281 45 K C -0.463 176.123 176.600 -0.023 0.000 1.027 45 K CA -0.183 56.085 56.287 -0.032 0.000 0.989 45 K CB 0.406 32.887 32.500 -0.032 0.000 0.935 45 K HN 0.522 nan 8.250 nan 0.000 0.475 46 I N 8.231 128.786 120.570 -0.026 0.000 2.396 46 I HA 0.063 4.230 4.170 -0.004 0.000 0.289 46 I C -1.125 174.978 176.117 -0.024 0.000 1.056 46 I CA -1.779 59.514 61.300 -0.012 0.000 1.365 46 I CB 1.185 39.178 38.000 -0.011 0.000 1.407 46 I HN 0.680 nan 8.210 nan 0.000 0.509 47 P HA -0.159 nan 4.420 nan 0.000 0.215 47 P C 0.425 177.707 177.300 -0.029 0.000 1.157 47 P CA 1.117 64.206 63.100 -0.019 0.000 0.859 47 P CB 0.226 31.921 31.700 -0.009 0.000 0.786 48 K N 1.082 121.466 120.400 -0.028 0.000 2.231 48 K HA 0.373 4.691 4.320 -0.004 0.000 0.275 48 K C -1.362 175.195 176.600 -0.071 0.000 1.105 48 K CA -0.298 55.964 56.287 -0.041 0.000 0.931 48 K CB 0.183 32.668 32.500 -0.026 0.000 1.296 48 K HN -0.185 nan 8.250 nan 0.000 0.446 49 V N 4.187 124.044 119.914 -0.095 0.000 2.483 49 V HA 0.240 4.357 4.120 -0.004 0.000 0.297 49 V C -0.733 175.253 176.094 -0.181 0.000 1.027 49 V CA -0.895 61.319 62.300 -0.143 0.000 0.855 49 V CB 1.725 33.476 31.823 -0.120 0.000 0.995 49 V HN 0.726 nan 8.190 nan 0.000 0.424 50 E N 4.993 125.003 120.200 -0.316 0.000 2.156 50 E HA 0.518 4.865 4.350 -0.004 0.000 0.279 50 E C -0.772 175.645 176.600 -0.305 0.000 0.965 50 E CA -0.553 55.645 56.400 -0.336 0.000 0.789 50 E CB 1.400 30.832 29.700 -0.446 0.000 1.098 50 E HN 0.479 nan 8.360 nan 0.000 0.397 51 M N 2.426 121.955 119.600 -0.119 0.000 2.129 51 M HA 0.194 4.671 4.480 -0.004 0.000 0.348 51 M C 0.039 176.366 176.300 0.044 0.000 1.116 51 M CA -0.630 54.654 55.300 -0.026 0.000 1.022 51 M CB 1.104 33.689 32.600 -0.025 0.000 1.599 51 M HN 0.441 nan 8.290 nan 0.000 0.449 52 S N 2.264 118.039 115.700 0.127 0.000 2.564 52 S HA 0.216 4.683 4.470 -0.004 0.000 0.278 52 S C -0.272 174.377 174.600 0.082 0.000 1.333 52 S CA -0.570 57.711 58.200 0.135 0.000 1.048 52 S CB 0.454 63.770 63.200 0.193 0.000 0.900 52 S HN 0.591 nan 8.310 nan 0.000 0.505 53 D N 2.056 122.488 120.400 0.053 0.000 2.369 53 D HA 0.302 4.940 4.640 -0.004 0.000 0.241 53 D C 0.592 176.883 176.300 -0.016 0.000 1.271 53 D CA -0.099 53.913 54.000 0.021 0.000 0.942 53 D CB 0.162 40.974 40.800 0.019 0.000 1.129 53 D HN 0.820 nan 8.370 nan 0.000 0.476 54 M N -0.894 118.698 119.600 -0.014 0.000 2.238 54 M HA 0.492 4.970 4.480 -0.004 0.000 0.347 54 M C -0.264 175.985 176.300 -0.086 0.000 1.173 54 M CA 0.379 55.662 55.300 -0.028 0.000 1.147 54 M CB 0.858 33.482 32.600 0.040 0.000 1.547 54 M HN 0.090 nan 8.290 nan 0.000 0.455 55 S N 1.078 116.608 115.700 -0.283 0.000 2.727 55 S HA 0.885 5.353 4.470 -0.004 0.000 0.278 55 S C -1.607 172.835 174.600 -0.264 0.000 1.186 55 S CA -0.848 57.142 58.200 -0.350 0.000 0.836 55 S CB 1.510 64.403 63.200 -0.513 0.000 1.186 55 S HN 0.810 nan 8.310 nan 0.000 0.499 56 F N -0.707 119.194 119.950 -0.082 0.000 2.641 56 F HA 0.817 5.341 4.527 -0.005 0.000 0.308 56 F C -0.299 175.537 175.800 0.060 0.000 1.105 56 F CA -0.842 57.123 58.000 -0.058 0.000 0.964 56 F CB 0.681 39.350 39.000 -0.552 0.000 1.294 56 F HN 0.382 nan 8.300 nan 0.000 0.442 57 S N 0.962 116.770 115.700 0.180 0.000 2.661 57 S HA 0.277 4.744 4.470 -0.004 0.000 0.265 57 S C 0.909 175.420 174.600 -0.149 0.000 1.225 57 S CA -0.902 57.279 58.200 -0.032 0.000 0.986 57 S CB 0.839 63.998 63.200 -0.068 0.000 1.008 57 S HN 0.683 nan 8.310 nan 0.000 0.565 58 K N 1.156 121.405 120.400 -0.251 0.000 2.504 58 K HA -0.074 4.244 4.320 -0.004 0.000 0.195 58 K C 0.775 177.044 176.600 -0.553 0.000 1.036 58 K CA 0.833 56.859 56.287 -0.435 0.000 0.984 58 K CB -0.188 32.137 32.500 -0.292 0.000 0.788 58 K HN 0.606 nan 8.250 nan 0.000 0.488 59 D N -1.393 118.813 120.400 -0.324 0.000 2.328 59 D HA -0.123 4.514 4.640 -0.004 0.000 0.221 59 D C 0.141 176.401 176.300 -0.066 0.000 1.072 59 D CA -0.122 53.762 54.000 -0.193 0.000 0.850 59 D CB -0.169 40.597 40.800 -0.056 0.000 0.922 59 D HN 0.285 nan 8.370 nan 0.000 0.516 60 W N 0.531 121.811 121.300 -0.034 0.000 1.131 60 W HA -0.289 4.370 4.660 -0.002 0.000 0.231 60 W C 0.604 176.930 176.519 -0.321 0.000 0.958 60 W CA 0.583 57.805 57.345 -0.205 0.000 0.376 60 W CB -2.195 27.104 29.460 -0.268 0.000 1.959 60 W HN 0.154 nan 8.180 nan 0.000 1.226 61 S N 1.214 116.924 115.700 0.017 0.000 2.562 61 S HA 0.463 4.931 4.470 -0.004 0.000 0.281 61 S C -0.222 174.293 174.600 -0.142 0.000 1.333 61 S CA -0.448 57.742 58.200 -0.017 0.000 1.052 61 S CB 0.625 63.842 63.200 0.028 0.000 0.884 61 S HN 0.076 nan 8.310 nan 0.000 0.506 62 F N 1.794 121.583 119.950 -0.269 0.000 2.370 62 F HA 0.549 5.074 4.527 -0.003 0.000 0.324 62 F C 0.353 175.823 175.800 -0.551 0.000 1.116 62 F CA -0.480 57.256 58.000 -0.440 0.000 1.123 62 F CB 0.764 39.330 39.000 -0.723 0.000 1.238 62 F HN 0.776 nan 8.300 nan 0.000 0.536 63 Y N 0.563 120.816 120.300 -0.077 0.000 2.588 63 Y HA 0.826 5.375 4.550 -0.001 0.000 0.343 63 Y C -1.601 174.410 175.900 0.185 0.000 1.065 63 Y CA -1.869 56.243 58.100 0.021 0.000 1.038 63 Y CB 1.582 40.002 38.460 -0.067 0.000 1.297 63 Y HN 0.610 nan 8.280 nan 0.000 0.467 64 I N 2.887 123.626 120.570 0.282 0.000 2.787 64 I HA 0.516 4.683 4.170 -0.004 0.000 0.294 64 I C -2.359 173.923 176.117 0.275 0.000 1.365 64 I CA -1.047 60.389 61.300 0.227 0.000 1.029 64 I CB 2.140 40.261 38.000 0.202 0.000 1.313 64 I HN 0.835 nan 8.210 nan 0.000 0.431 65 L N 7.349 128.776 121.223 0.340 0.000 2.341 65 L HA 0.909 5.247 4.340 -0.004 0.000 0.278 65 L C -0.826 176.177 176.870 0.220 0.000 1.005 65 L CA -0.093 54.975 54.840 0.380 0.000 0.818 65 L CB 1.534 43.849 42.059 0.425 0.000 1.259 65 L HN 0.654 nan 8.230 nan 0.000 0.418 66 A N 4.723 127.626 122.820 0.138 0.000 2.303 66 A HA 0.759 5.077 4.320 -0.004 0.000 0.320 66 A C -1.149 176.455 177.584 0.032 0.000 1.192 66 A CA -0.426 51.631 52.037 0.034 0.000 0.821 66 A CB 0.397 19.376 19.000 -0.035 0.000 1.188 66 A HN 0.914 nan 8.150 nan 0.000 0.492 67 H N 0.065 119.087 119.070 -0.079 0.000 2.930 67 H HA 0.807 5.361 4.556 -0.004 0.000 0.371 67 H C -1.674 173.594 175.328 -0.100 0.000 1.169 67 H CA -0.429 55.546 56.048 -0.122 0.000 1.157 67 H CB 1.755 31.456 29.762 -0.102 0.000 1.789 67 H HN 0.542 nan 8.280 nan 0.000 0.547 68 T N 1.250 115.756 114.554 -0.079 0.000 2.900 68 T HA 0.257 4.605 4.350 -0.004 0.000 0.303 68 T C -1.132 173.586 174.700 0.029 0.000 1.142 68 T CA -0.672 61.384 62.100 -0.074 0.000 1.007 68 T CB 1.751 70.555 68.868 -0.107 0.000 1.156 68 T HN 0.701 nan 8.240 nan 0.000 0.490 69 E N 2.469 122.713 120.200 0.072 0.000 2.289 69 E HA 0.541 4.888 4.350 -0.004 0.000 0.278 69 E C -0.761 175.955 176.600 0.192 0.000 1.032 69 E CA -0.364 56.112 56.400 0.128 0.000 0.854 69 E CB 0.668 30.414 29.700 0.077 0.000 1.046 69 E HN 0.453 nan 8.360 nan 0.000 0.409 70 F N -0.952 118.936 119.950 -0.104 0.000 2.686 70 F HA 0.544 5.068 4.527 -0.005 0.000 0.311 70 F C -1.285 174.455 175.800 -0.100 0.000 1.128 70 F CA -1.113 56.818 58.000 -0.114 0.000 0.946 70 F CB 1.280 40.131 39.000 -0.247 0.000 1.336 70 F HN 0.078 nan 8.300 nan 0.000 0.457 71 T N 3.260 117.581 114.554 -0.388 0.000 2.815 71 T HA 0.525 4.873 4.350 -0.004 0.000 0.289 71 T C -2.870 171.653 174.700 -0.295 0.000 1.000 71 T CA -1.210 60.623 62.100 -0.446 0.000 0.958 71 T CB 1.410 70.184 68.868 -0.156 0.000 0.944 71 T HN 0.383 nan 8.240 nan 0.000 0.442 72 P HA 0.261 nan 4.420 nan 0.000 0.269 72 P C -0.010 177.393 177.300 0.171 0.000 1.209 72 P CA -0.218 62.939 63.100 0.095 0.000 0.776 72 P CB 0.438 32.241 31.700 0.172 0.000 0.876 73 T N -2.345 112.385 114.554 0.292 0.000 2.907 73 T HA 0.350 4.698 4.350 -0.004 0.000 0.290 73 T C 0.942 175.763 174.700 0.203 0.000 1.066 73 T CA -0.531 61.684 62.100 0.192 0.000 1.012 73 T CB 1.685 70.646 68.868 0.154 0.000 1.184 73 T HN 0.223 nan 8.240 nan 0.000 0.522 74 E N 0.438 120.715 120.200 0.129 0.000 2.150 74 E HA -0.080 4.268 4.350 -0.004 0.000 0.193 74 E C 1.855 178.516 176.600 0.102 0.000 0.985 74 E CA 2.065 58.527 56.400 0.103 0.000 0.814 74 E CB -0.399 29.340 29.700 0.064 0.000 0.752 74 E HN 0.860 nan 8.360 nan 0.000 0.466 75 T N -2.321 112.291 114.554 0.097 0.000 3.040 75 T HA 0.138 4.486 4.350 -0.004 0.000 0.250 75 T C 0.155 174.898 174.700 0.071 0.000 1.058 75 T CA -0.349 61.794 62.100 0.070 0.000 0.988 75 T CB 0.098 68.994 68.868 0.047 0.000 0.993 75 T HN -0.133 nan 8.240 nan 0.000 0.519 76 D N 3.766 124.231 120.400 0.107 0.000 2.308 76 D HA 0.288 4.926 4.640 -0.004 0.000 0.251 76 D C 0.308 176.628 176.300 0.034 0.000 1.127 76 D CA 0.251 54.259 54.000 0.015 0.000 0.876 76 D CB 1.621 42.415 40.800 -0.010 0.000 1.176 76 D HN 0.451 nan 8.370 nan 0.000 0.446 77 T N 0.115 114.637 114.554 -0.054 0.000 2.837 77 T HA 0.526 4.873 4.350 -0.004 0.000 0.285 77 T C -0.498 174.155 174.700 -0.078 0.000 0.984 77 T CA -0.611 61.553 62.100 0.106 0.000 1.049 77 T CB 0.519 69.514 68.868 0.212 0.000 0.947 77 T HN 0.152 nan 8.240 nan 0.000 0.472 78 Y N 1.068 121.561 120.300 0.322 0.000 2.429 78 Y HA 0.708 5.255 4.550 -0.004 0.000 0.342 78 Y C 0.352 176.246 175.900 -0.009 0.000 1.004 78 Y CA -0.852 57.321 58.100 0.121 0.000 1.075 78 Y CB 2.301 40.792 38.460 0.052 0.000 1.214 78 Y HN 1.162 nan 8.280 nan 0.000 0.455 79 A N 0.990 123.743 122.820 -0.112 0.000 2.594 79 A HA 0.712 5.030 4.320 -0.004 0.000 0.291 79 A C -1.853 175.588 177.584 -0.239 0.000 1.105 79 A CA -0.730 51.068 52.037 -0.399 0.000 0.694 79 A CB 1.306 19.631 19.000 -1.125 0.000 1.291 79 A HN 0.817 nan 8.150 nan 0.000 0.410 80 c N 0.975 119.451 118.600 -0.206 0.000 2.364 80 c HA 0.796 5.363 4.570 -0.004 0.000 0.324 80 c C -0.018 173.999 174.090 -0.122 0.000 1.234 80 c CA -0.480 55.766 56.329 -0.138 0.000 1.417 80 c CB 0.218 42.673 42.510 -0.091 0.000 2.101 80 c HN 0.918 nan 8.230 nan 0.000 0.466 81 R N 4.564 124.998 120.500 -0.110 0.000 2.294 81 R HA 0.776 5.113 4.340 -0.004 0.000 0.319 81 R C -1.574 174.683 176.300 -0.073 0.000 0.984 81 R CA -0.275 55.777 56.100 -0.080 0.000 0.861 81 R CB 1.128 31.384 30.300 -0.073 0.000 1.104 81 R HN 0.632 nan 8.270 nan 0.000 0.451 82 V N 4.888 124.765 119.914 -0.062 0.000 2.525 82 V HA 0.364 4.482 4.120 -0.004 0.000 0.299 82 V C -0.573 175.487 176.094 -0.056 0.000 1.034 82 V CA -0.834 61.418 62.300 -0.080 0.000 0.863 82 V CB 1.696 33.460 31.823 -0.097 0.000 0.999 82 V HN 0.716 nan 8.190 nan 0.000 0.423 83 K N 3.850 124.214 120.400 -0.060 0.000 2.221 83 K HA 0.577 4.894 4.320 -0.004 0.000 0.258 83 K C -1.303 175.298 176.600 0.001 0.000 0.944 83 K CA -0.590 55.684 56.287 -0.021 0.000 0.823 83 K CB 1.336 33.823 32.500 -0.023 0.000 1.113 83 K HN 0.908 nan 8.250 nan 0.000 0.431 84 H N 1.632 120.664 119.070 -0.064 0.000 2.980 84 H HA 0.308 4.862 4.556 -0.003 0.000 0.367 84 H C -0.019 175.317 175.328 0.015 0.000 1.206 84 H CA 0.138 56.160 56.048 -0.044 0.000 1.126 84 H CB 2.489 32.203 29.762 -0.081 0.000 1.838 84 H HN 0.713 nan 8.280 nan 0.000 0.552 85 A N 1.732 124.398 122.820 -0.256 0.000 2.019 85 A HA -0.167 4.150 4.320 -0.004 0.000 0.219 85 A C 2.193 179.855 177.584 0.130 0.000 1.164 85 A CA 2.050 54.053 52.037 -0.056 0.000 0.644 85 A CB -0.654 18.270 19.000 -0.128 0.000 0.805 85 A HN 0.699 nan 8.150 nan 0.000 0.449 86 S N -0.460 115.465 115.700 0.376 0.000 2.368 86 S HA 0.043 4.510 4.470 -0.004 0.000 0.224 86 S C 0.996 175.684 174.600 0.147 0.000 1.029 86 S CA 0.702 59.060 58.200 0.262 0.000 0.988 86 S CB -0.481 62.877 63.200 0.264 0.000 0.838 86 S HN 0.490 nan 8.310 nan 0.000 0.462 87 M N 1.066 120.750 119.600 0.140 0.000 2.250 87 M HA 0.501 4.978 4.480 -0.004 0.000 0.344 87 M C 1.427 177.764 176.300 0.062 0.000 1.150 87 M CA -0.015 55.334 55.300 0.082 0.000 1.147 87 M CB 1.166 33.807 32.600 0.067 0.000 1.498 87 M HN 0.262 nan 8.290 nan 0.000 0.461 88 A N 2.262 125.109 122.820 0.045 0.000 1.969 88 A HA -0.055 4.263 4.320 -0.004 0.000 0.218 88 A C 0.526 178.126 177.584 0.027 0.000 1.169 88 A CA 1.321 53.378 52.037 0.033 0.000 0.635 88 A CB -0.308 18.709 19.000 0.028 0.000 0.810 88 A HN 0.881 nan 8.150 nan 0.000 0.445 89 E N -1.392 118.825 120.200 0.028 0.000 2.449 89 E HA 0.553 4.900 4.350 -0.004 0.000 0.278 89 E C -3.195 173.419 176.600 0.022 0.000 0.992 89 E CA -2.640 53.773 56.400 0.022 0.000 0.807 89 E CB 0.520 30.232 29.700 0.021 0.000 1.350 89 E HN -0.081 nan 8.360 nan 0.000 0.462 90 P HA 0.075 nan 4.420 nan 0.000 0.268 90 P C -1.172 176.137 177.300 0.015 0.000 1.204 90 P CA -0.187 62.918 63.100 0.008 0.000 0.768 90 P CB 0.472 32.171 31.700 -0.001 0.000 0.842 91 K N 2.037 122.444 120.400 0.011 0.000 2.263 91 K HA 0.320 4.638 4.320 -0.004 0.000 0.272 91 K C -0.776 175.833 176.600 0.015 0.000 1.033 91 K CA -0.311 55.989 56.287 0.022 0.000 0.884 91 K CB 0.378 32.891 32.500 0.022 0.000 1.107 91 K HN 0.343 nan 8.250 nan 0.000 0.460 92 T N 3.397 117.974 114.554 0.039 0.000 2.733 92 T HA 0.211 4.558 4.350 -0.004 0.000 0.294 92 T C -0.500 174.245 174.700 0.075 0.000 0.956 92 T CA -0.561 61.550 62.100 0.018 0.000 0.987 92 T CB 0.995 69.891 68.868 0.046 0.000 0.920 92 T HN 0.238 nan 8.240 nan 0.000 0.470 93 V N 5.010 124.937 119.914 0.022 0.000 2.328 93 V HA 0.321 4.438 4.120 -0.004 0.000 0.278 93 V C -0.642 175.494 176.094 0.071 0.000 1.021 93 V CA -0.900 61.457 62.300 0.095 0.000 0.838 93 V CB 0.169 32.041 31.823 0.081 0.000 0.999 93 V HN 0.759 nan 8.190 nan 0.000 0.447 94 Y N 2.878 123.239 120.300 0.102 0.000 2.304 94 Y HA 0.284 4.831 4.550 -0.005 0.000 0.327 94 Y C 0.203 176.234 175.900 0.219 0.000 1.209 94 Y CA -0.154 58.033 58.100 0.145 0.000 1.299 94 Y CB 0.785 39.310 38.460 0.108 0.000 1.249 94 Y HN 0.736 nan 8.280 nan 0.000 0.519 95 W N 4.125 125.542 121.300 0.196 0.000 2.190 95 W HA 0.194 4.851 4.660 -0.005 0.000 0.330 95 W C -0.736 175.890 176.519 0.177 0.000 1.299 95 W CA -0.701 56.734 57.345 0.149 0.000 1.215 95 W CB 0.462 29.994 29.460 0.120 0.000 1.147 95 W HN 0.401 nan 8.180 nan 0.000 0.563 96 D N 5.028 125.289 120.400 -0.232 0.000 2.440 96 D HA 0.258 4.896 4.640 -0.004 0.000 0.239 96 D C 0.978 176.865 176.300 -0.688 0.000 1.084 96 D CA -0.339 53.451 54.000 -0.350 0.000 0.843 96 D CB 1.004 41.754 40.800 -0.084 0.000 1.097 96 D HN 0.496 nan 8.370 nan 0.000 0.531 97 R N 1.948 121.947 120.500 -0.836 0.000 2.070 97 R HA -0.066 4.272 4.340 -0.004 0.000 0.227 97 R C 0.691 176.825 176.300 -0.277 0.000 1.147 97 R CA 1.231 56.892 56.100 -0.732 0.000 0.924 97 R CB 0.031 29.985 30.300 -0.576 0.000 0.827 97 R HN 0.374 nan 8.270 nan 0.000 0.431 98 D N 0.308 120.595 120.400 -0.188 0.000 2.392 98 D HA -0.059 4.579 4.640 -0.004 0.000 0.228 98 D C 0.897 177.165 176.300 -0.053 0.000 1.003 98 D CA 0.430 54.377 54.000 -0.088 0.000 0.917 98 D CB -0.065 40.694 40.800 -0.069 0.000 0.890 98 D HN 0.179 nan 8.370 nan 0.000 0.532 99 M N 0.000 119.565 119.600 -0.058 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411