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 1fd7_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.266 nan 4.420 nan 0.000 0.268 2 P C -0.211 177.095 177.300 0.011 0.000 1.208 2 P CA 0.157 63.266 63.100 0.016 0.000 0.777 2 P CB 0.498 32.215 31.700 0.028 0.000 0.875 3 Q N -0.460 119.343 119.800 0.005 0.000 2.217 3 Q HA 0.124 4.464 4.340 0.000 0.000 0.217 3 Q C 0.423 176.422 176.000 -0.002 0.000 0.844 3 Q CA 0.283 56.087 55.803 0.002 0.000 0.957 3 Q CB 0.673 29.411 28.738 -0.000 0.000 1.127 3 Q HN 0.720 nan 8.270 nan 0.000 0.503 4 T N -3.549 111.003 114.554 -0.003 0.000 2.864 4 T HA 0.391 4.741 4.350 0.000 0.000 0.299 4 T C 0.540 175.233 174.700 -0.012 0.000 1.166 4 T CA -0.817 61.277 62.100 -0.010 0.000 1.007 4 T CB 1.273 70.133 68.868 -0.013 0.000 1.219 4 T HN 0.067 nan 8.240 nan 0.000 0.506 5 I N 0.687 121.243 120.570 -0.024 0.000 2.493 5 I HA -0.083 4.087 4.170 0.000 0.000 0.254 5 I C 2.061 178.156 176.117 -0.035 0.000 1.160 5 I CA 1.456 62.735 61.300 -0.036 0.000 1.445 5 I CB -0.171 37.798 38.000 -0.053 0.000 1.086 5 I HN 0.857 nan 8.210 nan 0.000 0.433 6 T N 0.238 114.773 114.554 -0.031 0.000 2.821 6 T HA -0.218 4.132 4.350 0.000 0.000 0.267 6 T C 1.700 176.393 174.700 -0.013 0.000 1.046 6 T CA 1.658 63.740 62.100 -0.030 0.000 1.139 6 T CB -0.188 68.662 68.868 -0.031 0.000 0.871 6 T HN 0.512 nan 8.240 nan 0.000 0.454 7 E N 0.673 120.869 120.200 -0.006 0.000 2.077 7 E HA -0.115 4.235 4.350 0.000 0.000 0.193 7 E C 2.199 178.814 176.600 0.024 0.000 0.989 7 E CA 0.783 57.186 56.400 0.004 0.000 0.800 7 E CB -0.227 29.475 29.700 0.002 0.000 0.746 7 E HN 0.404 nan 8.360 nan 0.000 0.452 8 L N 0.488 121.733 121.223 0.037 0.000 1.970 8 L HA -0.228 4.112 4.340 0.000 0.000 0.212 8 L C 2.675 179.650 176.870 0.175 0.000 1.071 8 L CA 1.891 56.789 54.840 0.096 0.000 0.751 8 L CB -0.562 41.533 42.059 0.059 0.000 0.889 8 L HN 0.385 nan 8.230 nan 0.000 0.432 9 c N -0.640 118.001 118.600 0.067 0.000 2.401 9 c HA -0.201 4.369 4.570 0.000 0.000 0.276 9 c C 3.006 177.160 174.090 0.106 0.000 1.233 9 c CA 1.629 57.980 56.329 0.037 0.000 1.753 9 c CB -0.940 41.534 42.510 -0.060 0.000 2.029 9 c HN 0.679 nan 8.230 nan 0.000 0.478 10 S N -0.106 115.629 115.700 0.059 0.000 2.515 10 S HA -0.091 4.379 4.470 0.000 0.000 0.231 10 S C 1.435 176.050 174.600 0.024 0.000 0.987 10 S CA 0.753 58.975 58.200 0.037 0.000 0.936 10 S CB -0.386 62.819 63.200 0.008 0.000 0.766 10 S HN 0.719 nan 8.310 nan 0.000 0.528 11 E N -0.288 119.923 120.200 0.017 0.000 2.427 11 E HA 0.001 4.351 4.350 0.000 0.000 0.196 11 E C -0.653 175.736 176.600 -0.352 0.000 1.028 11 E CA 0.498 56.796 56.400 -0.170 0.000 0.864 11 E CB 0.162 29.706 29.700 -0.259 0.000 0.813 11 E HN 0.532 nan 8.360 nan 0.000 0.514 12 Y N 0.273 120.594 120.300 0.035 0.000 2.409 12 Y HA 0.354 4.904 4.550 0.000 0.000 0.339 12 Y C 0.441 176.395 175.900 0.090 0.000 1.033 12 Y CA -1.021 57.134 58.100 0.090 0.000 1.094 12 Y CB 1.115 39.642 38.460 0.111 0.000 1.210 12 Y HN -0.275 nan 8.280 nan 0.000 0.456 13 R N 0.736 121.396 120.500 0.267 0.000 2.528 13 R HA 0.294 4.634 4.340 0.000 0.000 0.271 13 R C -0.302 176.164 176.300 0.277 0.000 1.056 13 R CA -0.694 55.525 56.100 0.199 0.000 1.117 13 R CB 0.193 30.577 30.300 0.141 0.000 1.085 13 R HN 0.848 nan 8.270 nan 0.000 0.530 14 N N -1.140 117.684 118.700 0.206 0.000 2.758 14 N HA -0.200 4.540 4.740 0.000 0.000 0.248 14 N C -1.081 174.581 175.510 0.253 0.000 1.076 14 N CA 1.138 54.328 53.050 0.234 0.000 0.696 14 N CB -1.050 37.604 38.487 0.278 0.000 0.979 14 N HN 0.810 nan 8.380 nan 0.000 0.550 15 T N -2.721 111.912 114.554 0.133 0.000 2.887 15 T HA 0.717 5.067 4.350 0.000 0.000 0.292 15 T C -0.779 173.928 174.700 0.011 0.000 1.087 15 T CA -0.888 61.220 62.100 0.013 0.000 1.009 15 T CB 2.932 71.720 68.868 -0.134 0.000 1.203 15 T HN 0.321 nan 8.240 nan 0.000 0.518 16 Q N 0.141 119.928 119.800 -0.022 0.000 2.578 16 Q HA 0.565 4.905 4.340 0.000 0.000 0.284 16 Q C -1.858 174.098 176.000 -0.073 0.000 0.960 16 Q CA -1.203 54.568 55.803 -0.052 0.000 0.809 16 Q CB 1.500 30.199 28.738 -0.064 0.000 1.462 16 Q HN 0.587 nan 8.270 nan 0.000 0.392 17 I N 2.233 122.729 120.570 -0.123 0.000 2.353 17 I HA 0.327 4.497 4.170 0.000 0.000 0.293 17 I C -0.974 175.028 176.117 -0.193 0.000 0.992 17 I CA -0.603 60.630 61.300 -0.113 0.000 1.268 17 I CB 0.703 38.643 38.000 -0.100 0.000 1.387 17 I HN 0.665 nan 8.210 nan 0.000 0.478 18 Y N 3.832 124.062 120.300 -0.117 0.000 2.335 18 Y HA 0.215 4.765 4.550 0.000 0.000 0.339 18 Y C 0.822 176.639 175.900 -0.139 0.000 0.987 18 Y CA -0.315 57.726 58.100 -0.099 0.000 1.140 18 Y CB 1.481 39.879 38.460 -0.104 0.000 1.173 18 Y HN 0.391 nan 8.280 nan 0.000 0.486 19 T N 5.987 120.543 114.554 0.002 0.000 2.875 19 T HA 0.175 4.525 4.350 0.000 0.000 0.307 19 T C 1.309 175.982 174.700 -0.046 0.000 1.013 19 T CA -0.153 61.924 62.100 -0.038 0.000 0.970 19 T CB 0.001 68.844 68.868 -0.043 0.000 0.986 19 T HN 0.480 nan 8.240 nan 0.000 0.536 20 I N 2.414 122.908 120.570 -0.126 0.000 2.339 20 I HA 0.019 4.189 4.170 0.000 0.000 0.245 20 I C 1.519 177.539 176.117 -0.161 0.000 1.096 20 I CA 0.588 61.738 61.300 -0.249 0.000 1.408 20 I CB -1.198 36.479 38.000 -0.538 0.000 1.092 20 I HN 0.632 nan 8.210 nan 0.000 0.423 21 N N 2.292 120.926 118.700 -0.110 0.000 2.705 21 N HA -0.231 4.509 4.740 0.000 0.000 0.255 21 N C -0.708 174.789 175.510 -0.022 0.000 1.008 21 N CA 0.872 53.892 53.050 -0.049 0.000 0.742 21 N CB -0.702 37.766 38.487 -0.032 0.000 0.906 21 N HN 0.552 nan 8.380 nan 0.000 0.541 22 D N -1.218 119.178 120.400 -0.006 0.000 2.710 22 D HA 0.280 4.920 4.640 0.000 0.000 0.276 22 D C -1.019 175.393 176.300 0.187 0.000 1.267 22 D CA -0.543 53.505 54.000 0.081 0.000 0.772 22 D CB 0.726 41.592 40.800 0.110 0.000 1.299 22 D HN 0.360 nan 8.370 nan 0.000 0.421 23 K N 0.714 121.236 120.400 0.202 0.000 2.098 23 K HA 0.582 4.902 4.320 0.000 0.000 0.244 23 K C 0.162 176.966 176.600 0.341 0.000 1.014 23 K CA -0.726 55.692 56.287 0.218 0.000 0.917 23 K CB 0.963 33.514 32.500 0.086 0.000 1.072 23 K HN 0.356 nan 8.250 nan 0.000 0.477 24 I N 2.235 122.937 120.570 0.221 0.000 2.588 24 I HA -0.083 4.088 4.170 0.000 0.000 0.283 24 I C 1.170 177.328 176.117 0.067 0.000 1.119 24 I CA -0.343 60.937 61.300 -0.033 0.000 1.419 24 I CB 0.887 38.919 38.000 0.053 0.000 1.394 24 I HN 0.658 nan 8.210 nan 0.000 0.562 25 L N 5.951 127.141 121.223 -0.055 0.000 2.102 25 L HA 0.092 4.432 4.340 0.000 0.000 0.202 25 L C 0.928 177.868 176.870 0.117 0.000 1.076 25 L CA 1.289 56.167 54.840 0.063 0.000 0.761 25 L CB -0.025 42.052 42.059 0.030 0.000 0.921 25 L HN 0.734 nan 8.230 nan 0.000 0.444 26 S N -1.944 113.734 115.700 -0.038 0.000 2.570 26 S HA 0.506 4.976 4.470 0.000 0.000 0.286 26 S C -1.175 173.285 174.600 -0.234 0.000 1.099 26 S CA -0.584 57.553 58.200 -0.106 0.000 0.913 26 S CB 1.505 64.644 63.200 -0.103 0.000 1.085 26 S HN 0.216 nan 8.310 nan 0.000 0.480 27 Y N 0.883 120.834 120.300 -0.581 0.000 2.391 27 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 27 Y C -1.060 174.636 175.900 -0.340 0.000 0.965 27 Y CA -0.195 57.596 58.100 -0.515 0.000 1.067 27 Y CB 2.222 40.184 38.460 -0.831 0.000 1.199 27 Y HN 0.861 nan 8.280 nan 0.000 0.450 28 T N 6.241 120.327 114.554 -0.780 0.000 2.881 28 T HA 0.318 4.668 4.350 0.000 0.000 0.290 28 T C -1.639 172.634 174.700 -0.711 0.000 1.000 28 T CA -0.781 60.982 62.100 -0.562 0.000 0.978 28 T CB 1.441 70.121 68.868 -0.314 0.000 0.997 28 T HN 0.689 nan 8.240 nan 0.000 0.443 29 E N 1.690 121.605 120.200 -0.475 0.000 2.256 29 E HA 0.576 4.926 4.350 0.000 0.000 0.268 29 E C -1.403 175.107 176.600 -0.150 0.000 0.877 29 E CA -0.573 55.636 56.400 -0.319 0.000 0.757 29 E CB 1.560 31.160 29.700 -0.167 0.000 1.183 29 E HN 0.519 nan 8.360 nan 0.000 0.418 30 S N 4.322 119.956 115.700 -0.110 0.000 2.532 30 S HA 0.370 4.841 4.470 0.000 0.000 0.299 30 S C 0.151 174.726 174.600 -0.041 0.000 1.105 30 S CA -0.681 57.478 58.200 -0.068 0.000 1.018 30 S CB 0.862 64.022 63.200 -0.068 0.000 1.021 30 S HN 0.659 nan 8.310 nan 0.000 0.483 31 M N 3.609 123.192 119.600 -0.027 0.000 2.475 31 M HA 0.575 5.055 4.480 0.000 0.000 0.283 31 M C 0.388 176.679 176.300 -0.016 0.000 1.165 31 M CA -0.612 54.678 55.300 -0.017 0.000 0.976 31 M CB 0.209 32.804 32.600 -0.008 0.000 1.428 31 M HN 0.481 nan 8.290 nan 0.000 0.495 32 A N 1.529 124.337 122.820 -0.020 0.000 2.425 32 A HA 0.606 4.926 4.320 0.000 0.000 0.249 32 A C 0.842 178.418 177.584 -0.014 0.000 1.084 32 A CA -0.021 52.006 52.037 -0.017 0.000 0.781 32 A CB -0.133 18.855 19.000 -0.021 0.000 1.019 32 A HN 0.618 nan 8.150 nan 0.000 0.490 33 G N 1.076 109.870 108.800 -0.011 0.000 2.225 33 G HA2 0.355 4.315 3.960 0.000 0.000 0.245 33 G HA3 0.355 4.315 3.960 0.000 0.000 0.245 33 G C 0.585 175.480 174.900 -0.009 0.000 1.249 33 G CA 0.316 45.411 45.100 -0.008 0.000 0.919 33 G HN 0.923 nan 8.290 nan 0.000 0.486 34 K N 0.477 120.873 120.400 -0.007 0.000 3.587 34 K HA -0.145 4.175 4.320 0.000 0.000 0.294 34 K C 0.873 177.469 176.600 -0.007 0.000 1.279 34 K CA 1.296 57.580 56.287 -0.005 0.000 1.004 34 K CB -0.823 31.674 32.500 -0.006 0.000 1.276 34 K HN 0.602 nan 8.250 nan 0.000 0.459 35 R N 1.244 121.737 120.500 -0.012 0.000 2.776 35 R HA 0.158 4.498 4.340 0.000 0.000 0.391 35 R C -0.685 175.602 176.300 -0.021 0.000 1.116 35 R CA -0.223 55.867 56.100 -0.017 0.000 1.056 35 R CB 0.384 30.670 30.300 -0.023 0.000 1.369 35 R HN 0.145 nan 8.270 nan 0.000 0.590 36 E N 2.367 122.558 120.200 -0.015 0.000 1.814 36 E HA 0.187 4.537 4.350 0.000 0.000 0.264 36 E C 0.573 177.161 176.600 -0.020 0.000 1.179 36 E CA 0.118 56.507 56.400 -0.018 0.000 0.972 36 E CB 0.320 30.014 29.700 -0.011 0.000 1.077 36 E HN 0.298 nan 8.360 nan 0.000 0.417 37 M N -1.284 118.294 119.600 -0.036 0.000 2.924 37 M HA 0.687 5.167 4.480 0.000 0.000 0.271 37 M C -1.320 174.931 176.300 -0.082 0.000 1.280 37 M CA -1.234 54.043 55.300 -0.039 0.000 0.813 37 M CB 1.545 34.128 32.600 -0.029 0.000 1.658 37 M HN -0.046 nan 8.290 nan 0.000 0.467 38 V N 1.391 121.255 119.914 -0.084 0.000 2.735 38 V HA 0.668 4.788 4.120 0.000 0.000 0.310 38 V C -0.954 175.057 176.094 -0.138 0.000 1.061 38 V CA -0.547 61.647 62.300 -0.177 0.000 0.913 38 V CB 2.320 34.060 31.823 -0.138 0.000 1.005 38 V HN 0.733 nan 8.190 nan 0.000 0.428 39 I N 5.274 125.715 120.570 -0.215 0.000 2.545 39 I HA 0.603 4.773 4.170 0.000 0.000 0.292 39 I C -0.567 175.448 176.117 -0.171 0.000 1.040 39 I CA -0.555 60.663 61.300 -0.137 0.000 1.068 39 I CB 1.939 39.857 38.000 -0.137 0.000 1.251 39 I HN 0.581 nan 8.210 nan 0.000 0.424 40 I N 2.093 122.614 120.570 -0.081 0.000 2.740 40 I HA 0.863 5.033 4.170 0.000 0.000 0.303 40 I C -0.451 175.560 176.117 -0.177 0.000 1.044 40 I CA -0.413 60.806 61.300 -0.135 0.000 1.064 40 I CB 2.416 40.363 38.000 -0.089 0.000 1.249 40 I HN 0.588 nan 8.210 nan 0.000 0.433 41 T N 0.331 114.692 114.554 -0.321 0.000 2.903 41 T HA 0.711 5.061 4.350 0.000 0.000 0.299 41 T C -1.055 173.371 174.700 -0.456 0.000 1.093 41 T CA -0.536 61.409 62.100 -0.259 0.000 1.002 41 T CB 1.673 70.458 68.868 -0.138 0.000 1.127 41 T HN 0.464 nan 8.240 nan 0.000 0.488 42 F N 0.863 120.845 119.950 0.054 0.000 2.579 42 F HA 0.520 5.047 4.527 0.000 0.000 0.324 42 F C 1.641 177.469 175.800 0.046 0.000 1.058 42 F CA -1.432 56.615 58.000 0.077 0.000 0.944 42 F CB 2.262 41.328 39.000 0.110 0.000 1.245 42 F HN 0.818 nan 8.300 nan 0.000 0.477 43 K N -1.096 119.447 120.400 0.238 0.000 2.362 43 K HA -0.099 4.221 4.320 0.000 0.000 0.200 43 K C 1.519 178.194 176.600 0.124 0.000 1.046 43 K CA 1.539 57.908 56.287 0.137 0.000 0.952 43 K CB -0.344 32.221 32.500 0.109 0.000 0.753 43 K HN 0.590 nan 8.250 nan 0.000 0.466 44 S N 0.135 115.930 115.700 0.159 0.000 2.440 44 S HA -0.041 4.429 4.470 0.000 0.000 0.238 44 S C 1.740 176.391 174.600 0.085 0.000 1.010 44 S CA 0.869 59.138 58.200 0.114 0.000 0.972 44 S CB -0.642 62.631 63.200 0.122 0.000 0.774 44 S HN 0.722 nan 8.310 nan 0.000 0.501 45 G N 0.135 108.984 108.800 0.082 0.000 2.201 45 G HA2 -0.165 3.795 3.960 0.000 0.000 0.212 45 G HA3 -0.165 3.795 3.960 0.000 0.000 0.212 45 G C -0.247 174.640 174.900 -0.022 0.000 0.994 45 G CA -0.039 45.078 45.100 0.027 0.000 0.644 45 G HN 0.508 nan 8.290 nan 0.000 0.508 46 E N 1.244 121.441 120.200 -0.005 0.000 2.373 46 E HA 0.484 4.834 4.350 0.000 0.000 0.267 46 E C -0.201 176.210 176.600 -0.314 0.000 1.032 46 E CA 0.450 56.723 56.400 -0.212 0.000 0.889 46 E CB 1.165 30.744 29.700 -0.202 0.000 0.984 46 E HN 0.192 nan 8.360 nan 0.000 0.425 47 T N 3.037 117.221 114.554 -0.617 0.000 2.841 47 T HA 0.596 4.946 4.350 0.000 0.000 0.283 47 T C -0.736 173.494 174.700 -0.783 0.000 1.000 47 T CA -0.492 61.310 62.100 -0.498 0.000 0.977 47 T CB 0.352 69.055 68.868 -0.275 0.000 0.979 47 T HN 0.184 nan 8.240 nan 0.000 0.446 48 F N 1.642 121.587 119.950 -0.008 0.000 2.588 48 F HA 0.562 5.089 4.527 0.000 0.000 0.314 48 F C 0.189 175.988 175.800 -0.001 0.000 1.069 48 F CA -1.089 56.913 58.000 0.002 0.000 0.931 48 F CB 2.032 41.055 39.000 0.039 0.000 1.260 48 F HN 0.494 nan 8.300 nan 0.000 0.465 49 Q N 0.051 119.978 119.800 0.212 0.000 2.445 49 Q HA 0.866 5.206 4.340 0.000 0.000 0.281 49 Q C -1.914 174.169 176.000 0.138 0.000 1.101 49 Q CA -1.164 54.710 55.803 0.118 0.000 0.833 49 Q CB 2.485 31.266 28.738 0.072 0.000 1.416 49 Q HN 0.415 nan 8.270 nan 0.000 0.451 50 V N 1.677 121.642 119.914 0.086 0.000 2.347 50 V HA 0.225 4.345 4.120 0.000 0.000 0.280 50 V C -0.208 175.932 176.094 0.077 0.000 1.021 50 V CA -0.575 61.780 62.300 0.092 0.000 0.847 50 V CB 1.036 32.894 31.823 0.058 0.000 0.990 50 V HN 0.744 nan 8.190 nan 0.000 0.444 51 E N 2.461 122.731 120.200 0.116 0.000 2.408 51 E HA 0.217 4.567 4.350 0.000 0.000 0.259 51 E C -0.401 176.250 176.600 0.084 0.000 1.110 51 E CA -0.394 56.072 56.400 0.110 0.000 0.929 51 E CB 1.196 30.999 29.700 0.171 0.000 0.971 51 E HN 0.473 nan 8.360 nan 0.000 0.438 52 V N 3.860 123.815 119.914 0.069 0.000 2.655 52 V HA 0.022 4.142 4.120 0.000 0.000 0.300 52 V C -2.041 174.119 176.094 0.110 0.000 1.044 52 V CA -1.181 61.150 62.300 0.051 0.000 1.095 52 V CB 0.240 32.084 31.823 0.033 0.000 0.952 52 V HN 0.613 nan 8.190 nan 0.000 0.485 53 P HA 0.290 nan 4.420 nan 0.000 0.264 53 P C 0.231 177.652 177.300 0.201 0.000 1.193 53 P CA 0.639 63.794 63.100 0.091 0.000 0.763 53 P CB 0.559 32.249 31.700 -0.016 0.000 0.810 54 G N 0.537 109.555 108.800 0.362 0.000 2.870 54 G HA2 0.281 4.241 3.960 0.000 0.000 0.299 54 G HA3 0.281 4.241 3.960 0.000 0.000 0.299 54 G C 0.498 175.414 174.900 0.026 0.000 1.324 54 G CA -0.390 44.766 45.100 0.094 0.000 0.808 54 G HN 0.216 nan 8.290 nan 0.000 0.535 55 S N 0.308 115.982 115.700 -0.044 0.000 2.515 55 S HA -0.081 4.389 4.470 0.000 0.000 0.231 55 S C 2.290 176.822 174.600 -0.114 0.000 0.987 55 S CA 1.307 59.474 58.200 -0.054 0.000 0.936 55 S CB -0.028 63.145 63.200 -0.046 0.000 0.766 55 S HN 0.645 nan 8.310 nan 0.000 0.528 56 Q N 1.186 120.843 119.800 -0.238 0.000 2.369 56 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 56 Q C -0.364 175.425 176.000 -0.351 0.000 0.963 56 Q CA 0.970 56.572 55.803 -0.334 0.000 0.894 56 Q CB -0.476 27.977 28.738 -0.475 0.000 0.965 56 Q HN 0.607 nan 8.270 nan 0.000 0.475 57 H N 1.251 120.275 119.070 -0.076 0.000 2.481 57 H HA 0.471 5.027 4.556 0.000 0.000 0.339 57 H C 0.344 175.659 175.328 -0.022 0.000 1.131 57 H CA -0.675 55.341 56.048 -0.053 0.000 1.301 57 H CB 1.204 30.942 29.762 -0.040 0.000 1.476 57 H HN 0.249 nan 8.280 nan 0.000 0.529 58 I N -1.418 119.228 120.570 0.126 0.000 2.918 58 I HA 0.241 4.411 4.170 0.000 0.000 0.316 58 I C 0.469 176.630 176.117 0.072 0.000 1.001 58 I CA -0.746 60.600 61.300 0.077 0.000 1.142 58 I CB 1.371 39.410 38.000 0.066 0.000 1.356 58 I HN 0.538 nan 8.210 nan 0.000 0.524 59 D N 1.408 121.837 120.400 0.049 0.000 2.263 59 D HA -0.142 4.498 4.640 0.000 0.000 0.208 59 D C 2.168 178.489 176.300 0.035 0.000 0.971 59 D CA 1.767 55.789 54.000 0.037 0.000 0.867 59 D CB 0.241 41.058 40.800 0.028 0.000 0.929 59 D HN 0.783 nan 8.370 nan 0.000 0.492 60 S N 0.066 115.791 115.700 0.043 0.000 2.474 60 S HA -0.125 4.345 4.470 0.000 0.000 0.235 60 S C 1.712 176.337 174.600 0.042 0.000 0.997 60 S CA 0.596 58.821 58.200 0.042 0.000 0.949 60 S CB -0.070 63.160 63.200 0.050 0.000 0.766 60 S HN 0.256 nan 8.310 nan 0.000 0.517 61 Q N 0.216 120.044 119.800 0.046 0.000 2.424 61 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 61 Q C 1.652 177.637 176.000 -0.024 0.000 0.933 61 Q CA 0.226 56.046 55.803 0.029 0.000 0.929 61 Q CB 0.103 28.878 28.738 0.063 0.000 1.037 61 Q HN 0.397 nan 8.270 nan 0.000 0.511 62 K N 1.120 121.510 120.400 -0.018 0.000 2.026 62 K HA -0.133 4.187 4.320 0.000 0.000 0.208 62 K C 1.699 178.281 176.600 -0.030 0.000 1.048 62 K CA 1.274 57.538 56.287 -0.038 0.000 0.929 62 K CB -0.052 32.439 32.500 -0.015 0.000 0.713 62 K HN 0.159 nan 8.250 nan 0.000 0.439 63 K N 0.437 120.831 120.400 -0.010 0.000 2.155 63 K HA 0.023 4.343 4.320 0.000 0.000 0.203 63 K C 2.174 178.771 176.600 -0.005 0.000 1.052 63 K CA 0.878 57.161 56.287 -0.005 0.000 0.948 63 K CB -0.058 32.444 32.500 0.004 0.000 0.728 63 K HN 0.091 nan 8.250 nan 0.000 0.448 64 A N 1.411 124.229 122.820 -0.002 0.000 1.930 64 A HA -0.121 4.199 4.320 0.000 0.000 0.217 64 A C 2.074 179.655 177.584 -0.006 0.000 1.175 64 A CA 1.144 53.184 52.037 0.004 0.000 0.627 64 A CB -0.494 18.518 19.000 0.020 0.000 0.815 64 A HN 0.150 nan 8.150 nan 0.000 0.443 65 I N -0.257 120.290 120.570 -0.039 0.000 2.179 65 I HA -0.221 3.949 4.170 0.000 0.000 0.242 65 I C 2.406 178.507 176.117 -0.026 0.000 1.088 65 I CA 1.258 62.523 61.300 -0.058 0.000 1.357 65 I CB -0.258 37.646 38.000 -0.160 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 E N 0.458 120.645 120.200 -0.022 0.000 2.110 66 E HA -0.244 4.106 4.350 0.000 0.000 0.193 66 E C 2.137 178.744 176.600 0.011 0.000 0.988 66 E CA 0.978 57.376 56.400 -0.003 0.000 0.804 66 E CB -0.435 29.262 29.700 -0.004 0.000 0.745 66 E HN 0.436 nan 8.360 nan 0.000 0.458 67 R N 0.226 120.732 120.500 0.009 0.000 2.081 67 R HA -0.146 4.194 4.340 0.000 0.000 0.235 67 R C 2.332 178.647 176.300 0.024 0.000 1.131 67 R CA 1.720 57.830 56.100 0.016 0.000 0.960 67 R CB -0.204 30.104 30.300 0.013 0.000 0.856 67 R HN 0.081 nan 8.270 nan 0.000 0.436 68 M N 1.231 120.845 119.600 0.024 0.000 2.086 68 M HA -0.143 4.337 4.480 0.000 0.000 0.261 68 M C 1.687 178.021 176.300 0.057 0.000 1.067 68 M CA 1.853 57.174 55.300 0.036 0.000 1.116 68 M CB -0.043 32.578 32.600 0.035 0.000 1.348 68 M HN 0.016 nan 8.290 nan 0.000 0.407 69 K N -0.159 120.275 120.400 0.057 0.000 2.057 69 K HA -0.163 4.158 4.320 0.000 0.000 0.207 69 K C 1.656 178.319 176.600 0.104 0.000 1.049 69 K CA 1.579 57.921 56.287 0.092 0.000 0.931 69 K CB -0.418 32.122 32.500 0.068 0.000 0.714 69 K HN 0.388 nan 8.250 nan 0.000 0.440 70 D N 0.229 120.667 120.400 0.063 0.000 2.104 70 D HA -0.136 4.504 4.640 0.000 0.000 0.194 70 D C 1.893 178.216 176.300 0.039 0.000 0.994 70 D CA 1.423 55.450 54.000 0.045 0.000 0.830 70 D CB -0.544 40.272 40.800 0.027 0.000 0.959 70 D HN 0.128 nan 8.370 nan 0.000 0.452 71 T N 1.121 115.701 114.554 0.043 0.000 2.746 71 T HA -0.079 4.271 4.350 0.000 0.000 0.267 71 T C 2.198 176.933 174.700 0.059 0.000 1.039 71 T CA 0.617 62.740 62.100 0.039 0.000 1.142 71 T CB -0.271 68.618 68.868 0.035 0.000 0.866 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.359 121.640 121.223 0.097 0.000 2.093 72 L HA -0.033 4.307 4.340 0.000 0.000 0.208 72 L C 2.823 179.749 176.870 0.093 0.000 1.085 72 L CA 1.214 56.141 54.840 0.145 0.000 0.755 72 L CB -0.501 41.686 42.059 0.213 0.000 0.904 72 L HN 0.151 nan 8.230 nan 0.000 0.435 73 R N 0.485 120.987 120.500 0.003 0.000 2.073 73 R HA -0.198 4.142 4.340 0.000 0.000 0.234 73 R C 2.327 178.535 176.300 -0.154 0.000 1.134 73 R CA 1.700 57.603 56.100 -0.329 0.000 0.952 73 R CB -0.253 29.876 30.300 -0.284 0.000 0.850 73 R HN 0.184 nan 8.270 nan 0.000 0.433 74 I N 0.796 121.329 120.570 -0.062 0.000 2.394 74 I HA -0.184 3.986 4.170 0.000 0.000 0.251 74 I C 1.692 177.794 176.117 -0.026 0.000 1.136 74 I CA 1.656 62.931 61.300 -0.042 0.000 1.425 74 I CB -0.225 37.760 38.000 -0.025 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 T N -0.259 114.300 114.554 0.007 0.000 2.684 75 T HA -0.262 4.088 4.350 0.000 0.000 0.267 75 T C 1.725 176.434 174.700 0.015 0.000 1.036 75 T CA 2.098 64.213 62.100 0.025 0.000 1.148 75 T CB -0.589 68.320 68.868 0.068 0.000 0.863 75 T HN 0.504 nan 8.240 nan 0.000 0.436 76 Y N 1.798 122.054 120.300 -0.073 0.000 2.114 76 Y HA -0.067 4.483 4.550 0.000 0.000 0.284 76 Y C 1.984 177.830 175.900 -0.090 0.000 1.143 76 Y CA 1.220 59.270 58.100 -0.084 0.000 1.135 76 Y CB -0.576 37.795 38.460 -0.149 0.000 0.980 76 Y HN 0.116 nan 8.280 nan 0.000 0.499 77 L N -0.168 120.938 121.223 -0.195 0.000 2.201 77 L HA -0.157 4.184 4.340 0.000 0.000 0.212 77 L C 2.162 178.909 176.870 -0.205 0.000 1.105 77 L CA 1.741 56.446 54.840 -0.224 0.000 0.775 77 L CB -0.840 41.172 42.059 -0.079 0.000 0.913 77 L HN 0.411 nan 8.230 nan 0.000 0.440 78 T N -4.417 110.047 114.554 -0.150 0.000 3.107 78 T HA 0.070 4.420 4.350 0.000 0.000 0.249 78 T C 0.615 175.245 174.700 -0.117 0.000 1.096 78 T CA -0.229 61.807 62.100 -0.107 0.000 1.012 78 T CB -0.118 68.713 68.868 -0.062 0.000 0.977 78 T HN 0.376 nan 8.240 nan 0.000 0.527 79 E N 0.954 121.046 120.200 -0.179 0.000 2.440 79 E HA -0.151 4.199 4.350 0.000 0.000 0.246 79 E C -0.743 175.822 176.600 -0.057 0.000 1.165 79 E CA 0.391 56.705 56.400 -0.143 0.000 0.726 79 E CB -2.291 27.330 29.700 -0.131 0.000 1.271 79 E HN 0.512 nan 8.360 nan 0.000 0.397 80 T N 1.215 115.748 114.554 -0.034 0.000 2.884 80 T HA 0.162 4.513 4.350 0.000 0.000 0.298 80 T C 0.473 175.193 174.700 0.035 0.000 0.998 80 T CA -0.343 61.757 62.100 -0.001 0.000 1.124 80 T CB 0.845 69.715 68.868 0.002 0.000 0.931 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 K N 3.124 123.544 120.400 0.033 0.000 2.379 81 K HA 0.284 4.604 4.320 0.000 0.000 0.284 81 K C -0.130 176.500 176.600 0.049 0.000 1.044 81 K CA -0.107 56.210 56.287 0.051 0.000 0.974 81 K CB 0.628 33.145 32.500 0.028 0.000 0.962 81 K HN 0.516 nan 8.250 nan 0.000 0.474 82 I N 2.616 123.230 120.570 0.074 0.000 2.365 82 I HA -0.044 4.126 4.170 0.000 0.000 0.291 82 I C 1.257 177.356 176.117 -0.029 0.000 1.004 82 I CA -0.099 61.224 61.300 0.037 0.000 1.311 82 I CB 1.123 39.177 38.000 0.090 0.000 1.401 82 I HN 0.747 nan 8.210 nan 0.000 0.491 83 D N 5.457 125.835 120.400 -0.036 0.000 2.278 83 D HA 0.074 4.714 4.640 0.000 0.000 0.228 83 D C 0.260 176.513 176.300 -0.078 0.000 1.020 83 D CA 1.325 55.296 54.000 -0.049 0.000 0.922 83 D CB 0.508 41.288 40.800 -0.034 0.000 1.051 83 D HN 0.387 nan 8.370 nan 0.000 0.452 84 K N -0.424 119.929 120.400 -0.079 0.000 2.340 84 K HA 0.608 4.928 4.320 0.000 0.000 0.244 84 K C -0.864 175.659 176.600 -0.128 0.000 0.973 84 K CA -0.682 55.547 56.287 -0.097 0.000 0.828 84 K CB 2.743 35.196 32.500 -0.077 0.000 1.226 84 K HN 0.031 nan 8.250 nan 0.000 0.437 85 L N 1.060 122.183 121.223 -0.166 0.000 2.365 85 L HA 0.482 4.822 4.340 0.000 0.000 0.273 85 L C -0.867 175.896 176.870 -0.178 0.000 1.000 85 L CA -1.049 53.652 54.840 -0.230 0.000 0.819 85 L CB 1.949 43.733 42.059 -0.459 0.000 1.284 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 4.979 123.455 118.600 -0.206 0.000 2.255 86 c HA 0.772 5.342 4.570 0.000 0.000 0.326 86 c C 0.033 173.937 174.090 -0.309 0.000 1.258 86 c CA -0.448 55.744 56.329 -0.229 0.000 1.676 86 c CB -0.108 42.239 42.510 -0.272 0.000 2.314 86 c HN 0.596 nan 8.230 nan 0.000 0.509 87 V N 4.222 124.007 119.914 -0.215 0.000 2.914 87 V HA 0.694 4.814 4.120 0.000 0.000 0.314 87 V C -0.689 175.322 176.094 -0.139 0.000 1.084 87 V CA -0.925 61.281 62.300 -0.157 0.000 0.963 87 V CB 1.603 33.472 31.823 0.077 0.000 1.025 87 V HN 0.903 nan 8.190 nan 0.000 0.432 88 W N 3.394 124.736 121.300 0.071 0.000 2.311 88 W HA 0.327 4.987 4.660 0.000 0.000 0.310 88 W C 0.499 177.084 176.519 0.110 0.000 1.274 88 W CA -0.099 57.290 57.345 0.074 0.000 1.215 88 W CB 1.274 30.762 29.460 0.047 0.000 1.227 88 W HN 1.011 nan 8.180 nan 0.000 0.523 89 N N 0.742 119.627 118.700 0.307 0.000 2.268 89 N HA -0.118 4.622 4.740 0.000 0.000 0.204 89 N C 0.212 175.834 175.510 0.186 0.000 1.124 89 N CA -0.104 53.088 53.050 0.236 0.000 0.838 89 N CB -0.722 37.887 38.487 0.204 0.000 0.994 89 N HN 0.522 nan 8.380 nan 0.000 0.489 90 N N -0.584 118.232 118.700 0.194 0.000 2.251 90 N HA 0.086 4.826 4.740 0.000 0.000 0.217 90 N C -0.515 175.047 175.510 0.087 0.000 1.124 90 N CA -0.455 52.665 53.050 0.118 0.000 0.843 90 N CB 0.332 38.873 38.487 0.090 0.000 1.024 90 N HN -0.113 nan 8.380 nan 0.000 0.501 91 K N 0.263 120.732 120.400 0.114 0.000 2.482 91 K HA 0.425 4.745 4.320 0.000 0.000 0.257 91 K C -1.159 175.491 176.600 0.084 0.000 0.969 91 K CA -0.489 55.849 56.287 0.085 0.000 0.842 91 K CB 2.153 34.714 32.500 0.101 0.000 1.359 91 K HN -0.068 nan 8.250 nan 0.000 0.441 92 T N 2.730 117.314 114.554 0.051 0.000 2.937 92 T HA 0.400 4.750 4.350 0.000 0.000 0.297 92 T C -2.376 172.331 174.700 0.013 0.000 0.991 92 T CA -1.173 60.945 62.100 0.029 0.000 0.990 92 T CB 1.756 70.633 68.868 0.015 0.000 0.991 92 T HN 0.348 nan 8.240 nan 0.000 0.440 93 P HA 0.291 nan 4.420 nan 0.000 0.274 93 P C -0.162 177.175 177.300 0.061 0.000 1.260 93 P CA -0.688 62.401 63.100 -0.018 0.000 0.793 93 P CB 0.514 32.169 31.700 -0.076 0.000 1.048 94 N N -0.651 118.100 118.700 0.084 0.000 2.416 94 N HA 0.089 4.829 4.740 0.000 0.000 0.246 94 N C 0.046 175.746 175.510 0.316 0.000 1.260 94 N CA 0.258 53.455 53.050 0.245 0.000 0.897 94 N CB -0.066 38.630 38.487 0.350 0.000 1.110 94 N HN 0.279 nan 8.380 nan 0.000 0.439 95 S N 0.806 116.707 115.700 0.334 0.000 2.451 95 S HA 0.485 4.955 4.470 0.000 0.000 0.301 95 S C -0.035 174.758 174.600 0.321 0.000 1.116 95 S CA -0.813 57.599 58.200 0.354 0.000 1.093 95 S CB 0.138 63.597 63.200 0.432 0.000 1.017 95 S HN 0.338 nan 8.310 nan 0.000 0.482 96 I N 4.712 125.411 120.570 0.215 0.000 2.452 96 I HA 0.205 4.375 4.170 0.000 0.000 0.287 96 I C 1.166 177.283 176.117 -0.000 0.000 1.079 96 I CA -0.263 61.060 61.300 0.039 0.000 1.387 96 I CB 1.109 39.123 38.000 0.024 0.000 1.404 96 I HN 0.843 nan 8.210 nan 0.000 0.522 97 A N 5.487 128.087 122.820 -0.367 0.000 1.973 97 A HA 0.678 4.998 4.320 0.000 0.000 0.210 97 A C 0.893 178.289 177.584 -0.314 0.000 1.200 97 A CA 0.807 52.471 52.037 -0.622 0.000 0.707 97 A CB 0.235 18.375 19.000 -1.434 0.000 0.862 97 A HN 0.752 nan 8.150 nan 0.000 0.461 98 A N -1.306 121.353 122.820 -0.269 0.000 2.609 98 A HA 0.718 5.038 4.320 0.000 0.000 0.291 98 A C -1.317 176.187 177.584 -0.133 0.000 1.096 98 A CA -0.247 51.692 52.037 -0.164 0.000 0.684 98 A CB 0.727 19.631 19.000 -0.160 0.000 1.282 98 A HN 0.751 nan 8.150 nan 0.000 0.412 99 I N 0.535 121.054 120.570 -0.085 0.000 2.722 99 I HA 0.683 4.853 4.170 0.000 0.000 0.295 99 I C -0.508 175.581 176.117 -0.047 0.000 1.161 99 I CA -0.211 61.049 61.300 -0.067 0.000 1.032 99 I CB 2.298 40.280 38.000 -0.030 0.000 1.244 99 I HN 0.973 nan 8.210 nan 0.000 0.421 100 S N 7.394 123.066 115.700 -0.046 0.000 2.570 100 S HA 0.862 5.332 4.470 0.000 0.000 0.286 100 S C -0.766 173.821 174.600 -0.022 0.000 1.099 100 S CA -0.840 57.341 58.200 -0.033 0.000 0.913 100 S CB 2.002 65.179 63.200 -0.038 0.000 1.085 100 S HN 0.725 nan 8.310 nan 0.000 0.480 101 M N 0.555 120.147 119.600 -0.013 0.000 2.371 101 M HA 0.624 5.104 4.480 0.000 0.000 0.287 101 M C -1.555 174.741 176.300 -0.007 0.000 1.149 101 M CA -0.717 54.579 55.300 -0.006 0.000 0.929 101 M CB 2.215 34.818 32.600 0.006 0.000 1.683 101 M HN 0.674 nan 8.290 nan 0.000 0.470 102 K N 2.475 122.871 120.400 -0.007 0.000 2.371 102 K HA 0.730 5.050 4.320 0.000 0.000 0.251 102 K C -1.133 175.464 176.600 -0.005 0.000 0.934 102 K CA -0.390 55.893 56.287 -0.008 0.000 0.798 102 K CB 1.772 34.266 32.500 -0.011 0.000 1.204 102 K HN 1.015 nan 8.250 nan 0.000 0.427 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667