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 1fzo_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.177 176.117 0.100 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 2 Q N 5.098 124.970 119.800 0.120 0.000 2.292 2 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 2 Q C -1.615 174.501 176.000 0.193 0.000 1.024 2 Q CA -0.675 55.248 55.803 0.200 0.000 0.768 2 Q CB 2.195 31.024 28.738 0.153 0.000 1.250 2 Q HN 0.561 nan 8.270 nan 0.000 0.447 3 K N 2.459 123.020 120.400 0.267 0.000 2.397 3 K HA 0.413 4.733 4.320 0.000 0.000 0.253 3 K C -1.034 175.670 176.600 0.172 0.000 0.932 3 K CA -0.787 55.615 56.287 0.192 0.000 0.795 3 K CB 2.226 34.832 32.500 0.176 0.000 1.159 3 K HN 0.518 nan 8.250 nan 0.000 0.424 4 T N 4.599 119.214 114.554 0.102 0.000 2.884 4 T HA 0.181 4.531 4.350 0.000 0.000 0.298 4 T C -2.143 172.536 174.700 -0.035 0.000 0.998 4 T CA -1.107 61.015 62.100 0.037 0.000 1.124 4 T CB 0.521 69.415 68.868 0.045 0.000 0.931 4 T HN 0.364 nan 8.240 nan 0.000 0.531 5 P HA 0.164 nan 4.420 nan 0.000 0.275 5 P C -0.745 176.495 177.300 -0.099 0.000 1.228 5 P CA -0.616 62.396 63.100 -0.147 0.000 0.786 5 P CB 0.711 32.171 31.700 -0.400 0.000 0.927 6 Q N 1.974 121.722 119.800 -0.087 0.000 2.257 6 Q HA 0.471 4.811 4.340 0.000 0.000 0.255 6 Q C -0.129 175.832 176.000 -0.066 0.000 0.920 6 Q CA -0.396 55.371 55.803 -0.061 0.000 0.927 6 Q CB 1.352 30.053 28.738 -0.061 0.000 1.229 6 Q HN 0.482 nan 8.270 nan 0.000 0.433 7 I N 2.688 123.243 120.570 -0.024 0.000 2.382 7 I HA 0.255 4.425 4.170 0.000 0.000 0.286 7 I C -0.197 175.966 176.117 0.078 0.000 1.002 7 I CA -0.440 60.858 61.300 -0.002 0.000 1.135 7 I CB 1.302 39.285 38.000 -0.028 0.000 1.288 7 I HN 0.270 nan 8.210 nan 0.000 0.448 8 Q N 5.729 125.624 119.800 0.158 0.000 2.333 8 Q HA 0.590 4.930 4.340 0.000 0.000 0.268 8 Q C -1.189 175.011 176.000 0.334 0.000 1.007 8 Q CA -0.747 55.226 55.803 0.283 0.000 0.810 8 Q CB 3.242 32.199 28.738 0.366 0.000 1.264 8 Q HN 0.413 nan 8.270 nan 0.000 0.452 9 V N 3.993 124.089 119.914 0.303 0.000 2.417 9 V HA 0.603 4.723 4.120 0.000 0.000 0.291 9 V C -1.006 175.314 176.094 0.377 0.000 1.024 9 V CA -0.748 61.655 62.300 0.172 0.000 0.861 9 V CB 0.181 32.097 31.823 0.155 0.000 0.985 9 V HN 0.721 nan 8.190 nan 0.000 0.436 10 Y N 1.668 122.022 120.300 0.089 0.000 2.592 10 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 10 Y C -0.251 175.629 175.900 -0.032 0.000 1.136 10 Y CA -1.208 56.987 58.100 0.158 0.000 1.042 10 Y CB 1.021 39.557 38.460 0.126 0.000 1.325 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 0.917 116.770 115.700 0.254 0.000 2.654 11 S HA 0.477 4.947 4.470 0.000 0.000 0.283 11 S C 0.774 175.476 174.600 0.170 0.000 1.180 11 S CA -0.518 57.743 58.200 0.102 0.000 1.021 11 S CB 2.168 65.547 63.200 0.298 0.000 1.018 11 S HN 0.978 nan 8.310 nan 0.000 0.532 12 R N 0.820 121.352 120.500 0.054 0.000 2.075 12 R HA 0.018 4.358 4.340 0.000 0.000 0.232 12 R C 0.286 176.450 176.300 -0.227 0.000 1.126 12 R CA 1.494 57.530 56.100 -0.106 0.000 0.963 12 R CB -0.413 29.748 30.300 -0.230 0.000 0.858 12 R HN 0.817 nan 8.270 nan 0.000 0.435 13 H N -0.435 118.705 119.070 0.115 0.000 2.573 13 H HA 0.375 4.931 4.556 -0.000 0.000 0.351 13 H C -2.286 173.126 175.328 0.140 0.000 1.163 13 H CA -2.736 53.370 56.048 0.097 0.000 1.205 13 H CB 1.308 31.104 29.762 0.055 0.000 1.605 13 H HN 0.019 nan 8.280 nan 0.000 0.525 14 P HA -0.004 nan 4.420 nan 0.000 0.265 14 P C -2.317 175.115 177.300 0.220 0.000 1.193 14 P CA -0.752 62.472 63.100 0.206 0.000 0.765 14 P CB -0.078 31.704 31.700 0.137 0.000 0.823 15 P HA 0.125 nan 4.420 nan 0.000 0.271 15 P C -0.747 176.631 177.300 0.130 0.000 1.216 15 P CA 0.296 63.550 63.100 0.256 0.000 0.776 15 P CB 0.960 32.948 31.700 0.479 0.000 0.881 16 E N 1.920 122.160 120.200 0.068 0.000 2.265 16 E HA 0.206 4.556 4.350 0.000 0.000 0.262 16 E C -0.550 176.053 176.600 0.004 0.000 0.889 16 E CA -0.845 55.572 56.400 0.029 0.000 0.789 16 E CB 1.082 30.784 29.700 0.003 0.000 1.221 16 E HN 0.387 nan 8.360 nan 0.000 0.414 17 N N 1.152 119.867 118.700 0.025 0.000 2.356 17 N HA 0.003 4.743 4.740 0.000 0.000 0.252 17 N C 1.116 176.621 175.510 -0.010 0.000 1.241 17 N CA 1.557 54.619 53.050 0.019 0.000 0.861 17 N CB 0.970 39.480 38.487 0.038 0.000 1.075 17 N HN 0.943 nan 8.380 nan 0.000 0.461 18 G N 0.954 109.739 108.800 -0.026 0.000 2.199 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 18 G C 0.216 175.081 174.900 -0.058 0.000 0.982 18 G CA 0.512 45.592 45.100 -0.032 0.000 0.632 18 G HN 0.648 nan 8.290 nan 0.000 0.529 19 K N 1.365 121.716 120.400 -0.083 0.000 2.235 19 K HA 0.557 4.877 4.320 0.000 0.000 0.266 19 K C -2.482 174.026 176.600 -0.153 0.000 0.980 19 K CA -2.290 53.938 56.287 -0.100 0.000 0.849 19 K CB 1.583 34.029 32.500 -0.089 0.000 1.098 19 K HN -0.023 nan 8.250 nan 0.000 0.445 20 P HA -0.003 nan 4.420 nan 0.000 0.266 20 P C -0.903 176.323 177.300 -0.124 0.000 1.193 20 P CA 0.104 63.127 63.100 -0.129 0.000 0.770 20 P CB 0.530 32.191 31.700 -0.065 0.000 0.836 21 N N 1.404 120.028 118.700 -0.127 0.000 3.364 21 N HA 0.491 5.231 4.740 0.000 0.000 0.294 21 N C -1.769 173.854 175.510 0.188 0.000 1.562 21 N CA -0.452 52.611 53.050 0.022 0.000 0.862 21 N CB 1.038 39.407 38.487 -0.196 0.000 1.691 21 N HN 0.117 nan 8.380 nan 0.000 0.572 22 I N 1.498 122.241 120.570 0.288 0.000 2.569 22 I HA 0.371 4.541 4.170 0.000 0.000 0.290 22 I C -1.011 175.091 176.117 -0.026 0.000 1.088 22 I CA -0.778 60.627 61.300 0.175 0.000 1.047 22 I CB 2.383 40.411 38.000 0.048 0.000 1.237 22 I HN 0.323 nan 8.210 nan 0.000 0.421 23 L N 7.297 128.261 121.223 -0.431 0.000 2.307 23 L HA 0.556 4.896 4.340 0.000 0.000 0.284 23 L C -0.744 175.791 176.870 -0.559 0.000 1.023 23 L CA -0.012 54.291 54.840 -0.895 0.000 0.810 23 L CB 1.064 42.120 42.059 -1.673 0.000 1.231 23 L HN 0.499 nan 8.230 nan 0.000 0.423 24 N N 3.308 121.621 118.700 -0.645 0.000 2.269 24 N HA 0.427 5.167 4.740 0.000 0.000 0.304 24 N C -1.610 173.528 175.510 -0.619 0.000 1.072 24 N CA -0.382 52.279 53.050 -0.647 0.000 0.802 24 N CB 2.152 39.982 38.487 -1.094 0.000 1.348 24 N HN 0.584 nan 8.380 nan 0.000 0.484 25 c N 3.353 121.761 118.600 -0.319 0.000 2.407 25 c HA 0.399 4.969 4.570 0.000 0.000 0.328 25 c C -1.153 172.977 174.090 0.066 0.000 1.137 25 c CA -0.661 55.586 56.329 -0.137 0.000 1.390 25 c CB -1.229 41.219 42.510 -0.104 0.000 1.989 25 c HN 0.670 nan 8.230 nan 0.000 0.432 26 Y N 5.426 125.736 120.300 0.017 0.000 2.335 26 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 26 Y C -0.399 175.558 175.900 0.096 0.000 0.987 26 Y CA -0.576 57.603 58.100 0.132 0.000 1.140 26 Y CB 1.407 40.054 38.460 0.312 0.000 1.173 26 Y HN 0.528 nan 8.280 nan 0.000 0.486 27 V N 6.512 126.396 119.914 -0.049 0.000 2.384 27 V HA 0.580 4.700 4.120 0.000 0.000 0.287 27 V C -0.048 175.931 176.094 -0.191 0.000 1.020 27 V CA -0.356 61.863 62.300 -0.136 0.000 0.850 27 V CB 1.250 32.968 31.823 -0.175 0.000 0.987 27 V HN 0.887 nan 8.190 nan 0.000 0.436 28 T N 0.896 115.286 114.554 -0.273 0.000 2.838 28 T HA 0.559 4.909 4.350 0.000 0.000 0.292 28 T C -0.202 174.287 174.700 -0.352 0.000 1.113 28 T CA -0.623 61.108 62.100 -0.615 0.000 1.008 28 T CB 1.785 69.967 68.868 -1.143 0.000 1.259 28 T HN 0.567 nan 8.240 nan 0.000 0.520 29 Q N -0.144 119.269 119.800 -0.646 0.000 2.481 29 Q HA -0.164 4.176 4.340 0.000 0.000 0.272 29 Q C -0.744 175.269 176.000 0.023 0.000 1.157 29 Q CA 0.793 56.471 55.803 -0.210 0.000 0.935 29 Q CB -2.154 26.505 28.738 -0.131 0.000 1.338 29 Q HN 0.687 nan 8.270 nan 0.000 0.494 30 F N -2.299 117.612 119.950 -0.065 0.000 2.523 30 F HA 0.889 5.416 4.527 0.000 0.000 0.329 30 F C -0.056 175.893 175.800 0.249 0.000 1.061 30 F CA -1.083 56.889 58.000 -0.047 0.000 0.967 30 F CB 1.507 40.287 39.000 -0.366 0.000 1.218 30 F HN 0.012 nan 8.300 nan 0.000 0.480 31 H N 1.158 120.447 119.070 0.365 0.000 3.140 31 H HA 0.292 4.847 4.556 -0.000 0.000 0.336 31 H C -3.118 172.489 175.328 0.464 0.000 1.142 31 H CA -1.368 54.923 56.048 0.404 0.000 1.308 31 H CB 3.056 32.981 29.762 0.272 0.000 1.970 31 H HN 0.512 nan 8.280 nan 0.000 0.521 32 P HA 0.098 nan 4.420 nan 0.000 0.273 32 P C -2.179 175.174 177.300 0.088 0.000 1.250 32 P CA -1.029 62.144 63.100 0.122 0.000 0.793 32 P CB 0.937 32.706 31.700 0.115 0.000 1.011 33 P HA -0.149 nan 4.420 nan 0.000 0.220 33 P C 0.645 177.956 177.300 0.018 0.000 1.148 33 P CA 1.292 64.055 63.100 -0.562 0.000 0.803 33 P CB -0.393 30.554 31.700 -1.255 0.000 0.782 34 H N 0.976 120.008 119.070 -0.065 0.000 3.070 34 H HA 0.336 4.892 4.556 -0.000 0.000 0.313 34 H C -0.120 175.228 175.328 0.033 0.000 0.997 34 H CA 0.291 56.318 56.048 -0.036 0.000 1.438 34 H CB -0.698 29.021 29.762 -0.072 0.000 1.455 34 H HN 0.036 nan 8.280 nan 0.000 0.575 35 I N 3.507 123.980 120.570 -0.162 0.000 2.882 35 I HA 0.227 4.397 4.170 0.000 0.000 0.298 35 I C -1.454 174.528 176.117 -0.224 0.000 1.462 35 I CA -0.658 60.492 61.300 -0.250 0.000 1.000 35 I CB 1.872 39.693 38.000 -0.298 0.000 1.340 35 I HN 0.676 nan 8.210 nan 0.000 0.462 36 E N 6.624 126.690 120.200 -0.224 0.000 2.199 36 E HA 0.590 4.940 4.350 0.000 0.000 0.265 36 E C -1.746 174.772 176.600 -0.137 0.000 0.882 36 E CA -0.607 55.706 56.400 -0.144 0.000 0.759 36 E CB 1.729 31.351 29.700 -0.130 0.000 1.148 36 E HN 0.465 nan 8.360 nan 0.000 0.412 37 I N 3.837 124.343 120.570 -0.106 0.000 2.447 37 I HA 0.273 4.443 4.170 0.000 0.000 0.287 37 I C -0.494 175.574 176.117 -0.081 0.000 1.023 37 I CA -0.580 60.658 61.300 -0.104 0.000 1.083 37 I CB 1.861 39.802 38.000 -0.098 0.000 1.245 37 I HN 0.388 nan 8.210 nan 0.000 0.434 38 Q N 6.662 126.411 119.800 -0.085 0.000 2.356 38 Q HA 0.628 4.968 4.340 0.000 0.000 0.270 38 Q C -1.169 174.779 176.000 -0.086 0.000 1.058 38 Q CA -0.840 54.918 55.803 -0.076 0.000 0.802 38 Q CB 3.462 32.159 28.738 -0.069 0.000 1.303 38 Q HN 0.558 nan 8.270 nan 0.000 0.444 39 M N 3.220 122.771 119.600 -0.082 0.000 2.300 39 M HA 0.503 4.983 4.480 0.000 0.000 0.348 39 M C -0.927 175.335 176.300 -0.063 0.000 1.151 39 M CA -0.468 54.780 55.300 -0.087 0.000 1.046 39 M CB 1.040 33.578 32.600 -0.103 0.000 1.647 39 M HN 0.366 nan 8.290 nan 0.000 0.451 40 L N 2.737 123.922 121.223 -0.064 0.000 2.362 40 L HA 0.609 4.949 4.340 0.000 0.000 0.271 40 L C -0.443 176.386 176.870 -0.069 0.000 1.002 40 L CA -0.772 54.029 54.840 -0.066 0.000 0.818 40 L CB 2.073 44.070 42.059 -0.103 0.000 1.298 40 L HN 0.613 nan 8.230 nan 0.000 0.420 41 K N 2.904 123.232 120.400 -0.119 0.000 2.394 41 K HA 0.307 4.627 4.320 0.000 0.000 0.260 41 K C -0.455 176.012 176.600 -0.223 0.000 0.967 41 K CA -0.486 55.604 56.287 -0.329 0.000 0.855 41 K CB 0.735 33.089 32.500 -0.243 0.000 1.101 41 K HN 0.648 nan 8.250 nan 0.000 0.433 42 N N 3.277 121.844 118.700 -0.222 0.000 2.727 42 N HA -0.214 4.526 4.740 0.000 0.000 0.249 42 N C 0.536 176.023 175.510 -0.038 0.000 1.048 42 N CA 1.516 54.513 53.050 -0.087 0.000 0.714 42 N CB -1.326 37.111 38.487 -0.085 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.092 107.691 108.800 -0.029 0.000 2.184 43 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 43 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 43 G C 0.033 174.914 174.900 -0.031 0.000 0.975 43 G CA 1.017 46.108 45.100 -0.015 0.000 0.642 43 G HN 0.689 nan 8.290 nan 0.000 0.536 44 K N 0.658 121.032 120.400 -0.044 0.000 2.221 44 K HA 0.505 4.825 4.320 0.000 0.000 0.258 44 K C 0.556 177.133 176.600 -0.039 0.000 0.944 44 K CA -0.872 55.394 56.287 -0.036 0.000 0.823 44 K CB 0.817 33.299 32.500 -0.030 0.000 1.113 44 K HN 0.151 nan 8.250 nan 0.000 0.431 45 K N 4.645 125.025 120.400 -0.034 0.000 2.489 45 K HA 0.014 4.334 4.320 0.000 0.000 0.278 45 K C -0.475 176.110 176.600 -0.025 0.000 1.000 45 K CA 0.059 56.325 56.287 -0.034 0.000 1.012 45 K CB 0.344 32.825 32.500 -0.032 0.000 0.903 45 K HN 0.521 nan 8.250 nan 0.000 0.485 46 I N 7.563 128.119 120.570 -0.023 0.000 2.371 46 I HA 0.188 4.358 4.170 0.000 0.000 0.290 46 I C -1.606 174.499 176.117 -0.019 0.000 1.028 46 I CA -2.191 59.104 61.300 -0.008 0.000 1.345 46 I CB 1.114 39.116 38.000 0.003 0.000 1.407 46 I HN 0.649 nan 8.210 nan 0.000 0.501 47 P HA 0.144 nan 4.420 nan 0.000 0.277 47 P C -0.767 176.518 177.300 -0.026 0.000 1.240 47 P CA -0.439 62.650 63.100 -0.018 0.000 0.798 47 P CB 0.760 32.455 31.700 -0.010 0.000 0.979 48 K N -0.991 119.389 120.400 -0.032 0.000 3.096 48 K HA -0.092 4.228 4.320 0.000 0.000 0.266 48 K C -0.104 176.453 176.600 -0.072 0.000 1.043 48 K CA 0.041 56.302 56.287 -0.043 0.000 0.758 48 K CB -2.020 30.461 32.500 -0.031 0.000 1.260 48 K HN 0.242 nan 8.250 nan 0.000 0.481 49 V N 1.564 121.428 119.914 -0.083 0.000 2.715 49 V HA -0.004 4.116 4.120 0.000 0.000 0.299 49 V C 0.996 176.988 176.094 -0.169 0.000 1.054 49 V CA 0.179 62.401 62.300 -0.129 0.000 1.077 49 V CB 1.115 32.872 31.823 -0.111 0.000 0.972 49 V HN 0.172 nan 8.190 nan 0.000 0.484 50 E N 4.615 124.630 120.200 -0.307 0.000 2.227 50 E HA 0.370 4.720 4.350 0.000 0.000 0.282 50 E C -0.763 175.673 176.600 -0.274 0.000 1.015 50 E CA -0.627 55.563 56.400 -0.349 0.000 0.823 50 E CB 1.140 30.471 29.700 -0.614 0.000 1.081 50 E HN 0.412 nan 8.360 nan 0.000 0.396 51 M N 2.296 121.839 119.600 -0.094 0.000 2.268 51 M HA 0.321 4.801 4.480 0.000 0.000 0.344 51 M C -0.102 176.248 176.300 0.082 0.000 1.106 51 M CA -0.449 54.859 55.300 0.014 0.000 1.010 51 M CB 0.792 33.409 32.600 0.029 0.000 1.649 51 M HN 0.609 nan 8.290 nan 0.000 0.443 52 S N 0.517 116.317 115.700 0.166 0.000 2.727 52 S HA 0.517 4.987 4.470 0.000 0.000 0.278 52 S C -0.693 174.025 174.600 0.198 0.000 1.186 52 S CA -0.849 57.459 58.200 0.179 0.000 0.836 52 S CB 1.629 64.970 63.200 0.236 0.000 1.186 52 S HN 0.779 nan 8.310 nan 0.000 0.499 53 D N 0.133 120.627 120.400 0.156 0.000 2.708 53 D HA -0.166 4.474 4.640 0.000 0.000 0.236 53 D C -0.204 176.233 176.300 0.229 0.000 1.146 53 D CA 0.975 55.074 54.000 0.164 0.000 0.662 53 D CB -0.941 39.955 40.800 0.160 0.000 1.059 53 D HN 0.705 nan 8.370 nan 0.000 0.428 54 M N 1.098 120.817 119.600 0.199 0.000 2.188 54 M HA 0.170 4.650 4.480 0.000 0.000 0.354 54 M C 0.383 176.784 176.300 0.169 0.000 1.342 54 M CA 0.530 55.973 55.300 0.238 0.000 1.117 54 M CB 0.631 33.371 32.600 0.233 0.000 1.670 54 M HN 0.209 nan 8.290 nan 0.000 0.466 55 S N 4.754 120.563 115.700 0.182 0.000 2.727 55 S HA 0.836 5.306 4.470 0.000 0.000 0.278 55 S C -1.118 173.485 174.600 0.006 0.000 1.186 55 S CA -0.960 57.205 58.200 -0.058 0.000 0.836 55 S CB 1.415 64.509 63.200 -0.178 0.000 1.186 55 S HN 0.804 nan 8.310 nan 0.000 0.499 56 F N -0.189 119.659 119.950 -0.171 0.000 2.626 56 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 56 F C -0.039 175.542 175.800 -0.366 0.000 1.088 56 F CA -0.706 57.118 58.000 -0.293 0.000 0.949 56 F CB 1.157 39.841 39.000 -0.527 0.000 1.322 56 F HN 0.853 nan 8.300 nan 0.000 0.461 57 S N 0.447 116.094 115.700 -0.090 0.000 2.671 57 S HA 0.289 4.759 4.470 0.000 0.000 0.272 57 S C 0.948 175.376 174.600 -0.288 0.000 1.174 57 S CA -0.220 57.841 58.200 -0.231 0.000 1.004 57 S CB 1.166 64.288 63.200 -0.130 0.000 1.077 57 S HN 0.978 nan 8.310 nan 0.000 0.553 58 K N 0.125 120.329 120.400 -0.326 0.000 2.209 58 K HA -0.140 4.180 4.320 0.000 0.000 0.204 58 K C 0.614 176.853 176.600 -0.603 0.000 1.048 58 K CA 1.727 57.737 56.287 -0.460 0.000 0.940 58 K CB -0.685 31.647 32.500 -0.280 0.000 0.729 58 K HN 0.711 nan 8.250 nan 0.000 0.451 59 D N -0.951 119.238 120.400 -0.352 0.000 2.325 59 D HA -0.089 4.551 4.640 0.000 0.000 0.225 59 D C -0.298 175.939 176.300 -0.104 0.000 1.096 59 D CA -0.248 53.622 54.000 -0.216 0.000 0.844 59 D CB -0.534 40.240 40.800 -0.042 0.000 0.925 59 D HN 0.540 nan 8.370 nan 0.000 0.513 60 W N 0.167 121.433 121.300 -0.056 0.000 2.062 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.257 60 W C 0.311 176.704 176.519 -0.210 0.000 1.024 60 W CA 0.464 57.687 57.345 -0.203 0.000 0.471 60 W CB -2.550 26.750 29.460 -0.267 0.000 2.039 60 W HN 0.185 nan 8.180 nan 0.000 1.321 61 S N 0.495 116.256 115.700 0.101 0.000 2.576 61 S HA 0.557 5.027 4.470 0.000 0.000 0.276 61 S C -0.182 174.404 174.600 -0.022 0.000 1.339 61 S CA -0.608 57.662 58.200 0.117 0.000 1.039 61 S CB 0.815 64.098 63.200 0.138 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.242 121.045 119.950 -0.245 0.000 2.382 62 F HA 0.521 5.048 4.527 0.000 0.000 0.331 62 F C -0.051 175.554 175.800 -0.324 0.000 1.121 62 F CA -0.333 57.427 58.000 -0.401 0.000 1.183 62 F CB 0.648 38.988 39.000 -1.101 0.000 1.207 62 F HN 0.517 nan 8.300 nan 0.000 0.555 63 Y N 2.293 122.577 120.300 -0.027 0.000 2.457 63 Y HA 0.694 5.244 4.550 0.000 0.000 0.343 63 Y C -0.518 175.488 175.900 0.177 0.000 0.994 63 Y CA -1.457 56.639 58.100 -0.006 0.000 1.031 63 Y CB 2.035 40.457 38.460 -0.064 0.000 1.246 63 Y HN 0.436 nan 8.280 nan 0.000 0.449 64 I N 3.261 124.018 120.570 0.312 0.000 2.787 64 I HA 0.469 4.639 4.170 0.000 0.000 0.294 64 I C -2.201 174.165 176.117 0.415 0.000 1.365 64 I CA -0.939 60.586 61.300 0.375 0.000 1.029 64 I CB 1.970 40.176 38.000 0.343 0.000 1.313 64 I HN 0.569 nan 8.210 nan 0.000 0.431 65 L N 7.175 128.658 121.223 0.433 0.000 2.322 65 L HA 0.900 5.240 4.340 0.000 0.000 0.281 65 L C -0.742 176.271 176.870 0.239 0.000 1.014 65 L CA -0.024 55.050 54.840 0.391 0.000 0.815 65 L CB 1.581 43.810 42.059 0.284 0.000 1.247 65 L HN 0.634 nan 8.230 nan 0.000 0.421 66 A N 3.551 126.459 122.820 0.146 0.000 2.318 66 A HA 0.773 5.093 4.320 0.000 0.000 0.324 66 A C -1.299 176.302 177.584 0.030 0.000 1.170 66 A CA -0.321 51.739 52.037 0.038 0.000 0.810 66 A CB 0.348 19.332 19.000 -0.026 0.000 1.198 66 A HN 1.003 nan 8.150 nan 0.000 0.484 67 H N -1.086 117.922 119.070 -0.104 0.000 3.016 67 H HA 0.880 5.436 4.556 0.000 0.000 0.362 67 H C -0.699 174.550 175.328 -0.131 0.000 1.233 67 H CA -0.358 55.595 56.048 -0.159 0.000 1.124 67 H CB 1.894 31.567 29.762 -0.148 0.000 1.850 67 H HN 0.577 nan 8.280 nan 0.000 0.549 68 T N 0.325 114.823 114.554 -0.093 0.000 2.889 68 T HA 0.251 4.601 4.350 0.000 0.000 0.315 68 T C -1.344 173.346 174.700 -0.016 0.000 1.291 68 T CA -0.895 61.150 62.100 -0.092 0.000 1.028 68 T CB 1.472 70.267 68.868 -0.120 0.000 1.235 68 T HN 0.763 nan 8.240 nan 0.000 0.491 69 E N 2.203 122.431 120.200 0.047 0.000 2.366 69 E HA 0.565 4.915 4.350 0.000 0.000 0.266 69 E C -0.771 175.949 176.600 0.200 0.000 1.051 69 E CA -0.446 56.025 56.400 0.118 0.000 0.884 69 E CB 0.789 30.537 29.700 0.079 0.000 1.006 69 E HN 0.474 nan 8.360 nan 0.000 0.417 70 F N -1.767 118.115 119.950 -0.114 0.000 2.703 70 F HA 0.411 4.938 4.527 -0.000 0.000 0.308 70 F C -1.394 174.352 175.800 -0.091 0.000 1.126 70 F CA -1.155 56.770 58.000 -0.125 0.000 0.959 70 F CB 1.207 40.019 39.000 -0.314 0.000 1.297 70 F HN 0.100 nan 8.300 nan 0.000 0.441 71 T N 4.621 119.005 114.554 -0.284 0.000 2.864 71 T HA 0.451 4.801 4.350 0.000 0.000 0.310 71 T C -2.812 171.711 174.700 -0.295 0.000 1.040 71 T CA -1.130 60.752 62.100 -0.364 0.000 0.977 71 T CB 1.176 69.968 68.868 -0.126 0.000 0.976 71 T HN 0.491 nan 8.240 nan 0.000 0.459 72 P HA 0.203 nan 4.420 nan 0.000 0.268 72 P C -0.116 177.236 177.300 0.087 0.000 1.205 72 P CA -0.161 62.920 63.100 -0.031 0.000 0.771 72 P CB 0.681 32.411 31.700 0.050 0.000 0.858 73 T N -1.778 112.895 114.554 0.198 0.000 2.927 73 T HA 0.285 4.635 4.350 0.000 0.000 0.286 73 T C 1.004 175.797 174.700 0.156 0.000 1.040 73 T CA -0.499 61.681 62.100 0.134 0.000 1.010 73 T CB 1.659 70.597 68.868 0.117 0.000 1.177 73 T HN 0.239 nan 8.240 nan 0.000 0.546 74 E N 0.190 120.452 120.200 0.103 0.000 2.208 74 E HA -0.054 4.296 4.350 0.000 0.000 0.193 74 E C 2.083 178.742 176.600 0.098 0.000 0.988 74 E CA 1.886 58.341 56.400 0.092 0.000 0.828 74 E CB -0.466 29.268 29.700 0.055 0.000 0.763 74 E HN 0.859 nan 8.360 nan 0.000 0.478 75 T N -2.272 112.338 114.554 0.094 0.000 3.044 75 T HA 0.037 4.387 4.350 0.000 0.000 0.255 75 T C 0.399 175.157 174.700 0.096 0.000 1.073 75 T CA -0.080 62.066 62.100 0.078 0.000 1.125 75 T CB -0.133 68.765 68.868 0.050 0.000 0.908 75 T HN -0.133 nan 8.240 nan 0.000 0.480 76 D N 3.641 124.122 120.400 0.136 0.000 2.425 76 D HA 0.256 4.896 4.640 0.000 0.000 0.247 76 D C 0.484 176.886 176.300 0.169 0.000 1.147 76 D CA 0.498 54.557 54.000 0.098 0.000 0.879 76 D CB 1.336 42.218 40.800 0.136 0.000 1.179 76 D HN 0.588 nan 8.370 nan 0.000 0.456 77 T N -0.403 114.168 114.554 0.028 0.000 2.918 77 T HA 0.666 5.016 4.350 0.000 0.000 0.286 77 T C -0.659 174.034 174.700 -0.012 0.000 1.026 77 T CA -0.743 61.479 62.100 0.204 0.000 1.031 77 T CB 1.048 70.054 68.868 0.229 0.000 1.046 77 T HN 0.220 nan 8.240 nan 0.000 0.479 78 Y N -0.366 120.144 120.300 0.350 0.000 2.524 78 Y HA 0.745 5.296 4.550 0.000 0.000 0.347 78 Y C 0.148 176.079 175.900 0.052 0.000 1.005 78 Y CA -0.890 57.295 58.100 0.141 0.000 1.025 78 Y CB 2.460 40.927 38.460 0.011 0.000 1.275 78 Y HN 1.221 nan 8.280 nan 0.000 0.460 79 A N 0.434 123.241 122.820 -0.022 0.000 2.588 79 A HA 0.741 5.061 4.320 0.000 0.000 0.290 79 A C -1.920 175.557 177.584 -0.177 0.000 1.136 79 A CA -0.751 51.133 52.037 -0.256 0.000 0.681 79 A CB 1.319 19.798 19.000 -0.869 0.000 1.282 79 A HN 0.834 nan 8.150 nan 0.000 0.421 80 c N 0.633 119.128 118.600 -0.175 0.000 2.364 80 c HA 0.798 5.368 4.570 0.000 0.000 0.324 80 c C -0.134 173.875 174.090 -0.134 0.000 1.234 80 c CA -0.448 55.802 56.329 -0.131 0.000 1.417 80 c CB 0.233 42.685 42.510 -0.096 0.000 2.101 80 c HN 0.867 nan 8.230 nan 0.000 0.466 81 R N 4.654 125.080 120.500 -0.124 0.000 2.338 81 R HA 0.791 5.131 4.340 0.000 0.000 0.317 81 R C -1.511 174.727 176.300 -0.104 0.000 0.968 81 R CA -0.298 55.737 56.100 -0.109 0.000 0.849 81 R CB 1.309 31.549 30.300 -0.099 0.000 1.128 81 R HN 0.649 nan 8.270 nan 0.000 0.448 82 V N 4.618 124.469 119.914 -0.104 0.000 2.656 82 V HA 0.412 4.532 4.120 0.000 0.000 0.307 82 V C -0.673 175.356 176.094 -0.108 0.000 1.051 82 V CA -0.915 61.309 62.300 -0.127 0.000 0.893 82 V CB 2.048 33.772 31.823 -0.164 0.000 0.999 82 V HN 0.741 nan 8.190 nan 0.000 0.426 83 K N 3.991 124.318 120.400 -0.121 0.000 2.323 83 K HA 0.617 4.937 4.320 0.000 0.000 0.259 83 K C -1.061 175.474 176.600 -0.108 0.000 0.947 83 K CA -0.710 55.515 56.287 -0.104 0.000 0.819 83 K CB 1.868 34.299 32.500 -0.116 0.000 1.109 83 K HN 0.815 nan 8.250 nan 0.000 0.429 84 H N 1.663 120.622 119.070 -0.185 0.000 2.996 84 H HA 0.095 4.651 4.556 -0.000 0.000 0.368 84 H C -0.499 174.768 175.328 -0.102 0.000 1.185 84 H CA -0.440 55.496 56.048 -0.186 0.000 1.160 84 H CB 2.170 31.813 29.762 -0.198 0.000 1.820 84 H HN 0.569 nan 8.280 nan 0.000 0.547 85 D N 1.472 121.509 120.400 -0.606 0.000 2.309 85 D HA -0.141 4.499 4.640 0.000 0.000 0.212 85 D C 1.847 178.075 176.300 -0.120 0.000 0.968 85 D CA 1.631 55.450 54.000 -0.301 0.000 0.882 85 D CB 0.172 40.807 40.800 -0.276 0.000 0.918 85 D HN 0.522 nan 8.370 nan 0.000 0.503 86 S N -1.102 114.610 115.700 0.019 0.000 2.522 86 S HA 0.014 4.484 4.470 0.000 0.000 0.227 86 S C 0.807 175.469 174.600 0.102 0.000 0.986 86 S CA 0.086 58.382 58.200 0.160 0.000 0.929 86 S CB -0.068 63.334 63.200 0.338 0.000 0.769 86 S HN 0.086 nan 8.310 nan 0.000 0.529 87 M N 0.714 120.357 119.600 0.072 0.000 2.321 87 M HA 0.580 5.060 4.480 0.000 0.000 0.315 87 M C 1.001 177.306 176.300 0.008 0.000 1.052 87 M CA -0.417 54.906 55.300 0.037 0.000 0.936 87 M CB 2.083 34.703 32.600 0.034 0.000 1.639 87 M HN 0.117 nan 8.290 nan 0.000 0.433 88 A N 2.078 124.902 122.820 0.007 0.000 1.877 88 A HA -0.005 4.315 4.320 0.000 0.000 0.216 88 A C 0.749 178.329 177.584 -0.007 0.000 1.186 88 A CA 1.376 53.412 52.037 -0.001 0.000 0.620 88 A CB 0.012 19.014 19.000 0.003 0.000 0.822 88 A HN 0.759 nan 8.150 nan 0.000 0.443 89 E N -0.318 119.880 120.200 -0.003 0.000 2.212 89 E HA 0.460 4.810 4.350 0.000 0.000 0.270 89 E C -2.694 173.899 176.600 -0.013 0.000 0.956 89 E CA -2.408 53.988 56.400 -0.007 0.000 0.825 89 E CB 0.463 30.163 29.700 -0.000 0.000 1.167 89 E HN 0.084 nan 8.360 nan 0.000 0.400 90 P HA 0.083 nan 4.420 nan 0.000 0.269 90 P C -0.599 176.687 177.300 -0.024 0.000 1.209 90 P CA 0.104 63.185 63.100 -0.032 0.000 0.776 90 P CB 0.565 32.244 31.700 -0.035 0.000 0.876 91 K N 1.194 121.573 120.400 -0.035 0.000 2.323 91 K HA 0.442 4.762 4.320 0.000 0.000 0.259 91 K C -1.028 175.548 176.600 -0.040 0.000 0.947 91 K CA -0.354 55.917 56.287 -0.025 0.000 0.819 91 K CB 0.784 33.269 32.500 -0.026 0.000 1.109 91 K HN 0.319 nan 8.250 nan 0.000 0.429 92 T N 3.071 117.610 114.554 -0.024 0.000 2.770 92 T HA 0.306 4.656 4.350 0.000 0.000 0.283 92 T C -0.896 173.782 174.700 -0.036 0.000 0.988 92 T CA -0.582 61.475 62.100 -0.071 0.000 0.957 92 T CB 1.175 69.997 68.868 -0.077 0.000 0.930 92 T HN 0.245 nan 8.240 nan 0.000 0.443 93 V N 4.740 124.610 119.914 -0.074 0.000 2.357 93 V HA 0.368 4.488 4.120 0.000 0.000 0.284 93 V C -0.768 175.318 176.094 -0.012 0.000 1.018 93 V CA -0.987 61.325 62.300 0.020 0.000 0.841 93 V CB 0.424 32.268 31.823 0.035 0.000 0.991 93 V HN 0.774 nan 8.190 nan 0.000 0.437 94 Y N 2.541 122.898 120.300 0.094 0.000 2.301 94 Y HA 0.275 4.825 4.550 -0.000 0.000 0.328 94 Y C 0.198 176.231 175.900 0.221 0.000 1.242 94 Y CA -0.128 58.060 58.100 0.146 0.000 1.323 94 Y CB 0.712 39.240 38.460 0.114 0.000 1.266 94 Y HN 0.751 nan 8.280 nan 0.000 0.527 95 W N 4.424 125.847 121.300 0.204 0.000 2.253 95 W HA 0.163 4.823 4.660 -0.000 0.000 0.322 95 W C -0.600 176.030 176.519 0.184 0.000 1.342 95 W CA -0.908 56.527 57.345 0.150 0.000 1.218 95 W CB 0.385 29.917 29.460 0.120 0.000 1.205 95 W HN 0.402 nan 8.180 nan 0.000 0.551 96 D N 6.110 126.442 120.400 -0.113 0.000 2.473 96 D HA 0.116 4.756 4.640 0.000 0.000 0.226 96 D C 1.393 177.343 176.300 -0.582 0.000 1.089 96 D CA -0.452 53.395 54.000 -0.255 0.000 0.883 96 D CB 0.625 41.388 40.800 -0.061 0.000 1.029 96 D HN 0.638 nan 8.370 nan 0.000 0.517 97 R N 1.864 121.799 120.500 -0.942 0.000 2.328 97 R HA -0.004 4.336 4.340 0.000 0.000 0.207 97 R C -0.291 175.801 176.300 -0.346 0.000 1.056 97 R CA 0.659 56.200 56.100 -0.931 0.000 1.016 97 R CB 0.203 29.840 30.300 -1.105 0.000 0.872 97 R HN 0.131 nan 8.270 nan 0.000 0.471 98 D N 0.428 120.687 120.400 -0.234 0.000 2.398 98 D HA 0.059 4.699 4.640 0.000 0.000 0.210 98 D C 0.830 177.092 176.300 -0.063 0.000 1.094 98 D CA -0.131 53.802 54.000 -0.112 0.000 0.839 98 D CB 0.181 40.927 40.800 -0.090 0.000 0.963 98 D HN 0.219 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.563 119.600 -0.062 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.611 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411