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 2fjh_1_W DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.612 176.600 0.020 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.709 29.700 0.014 0.000 0.812 14 V N 2.933 122.861 119.914 0.023 0.000 2.479 14 V HA 0.186 4.306 4.120 0.000 0.000 0.281 14 V C -0.027 176.088 176.094 0.036 0.000 1.031 14 V CA -0.245 62.073 62.300 0.030 0.000 1.038 14 V CB 0.987 32.828 31.823 0.031 0.000 0.981 14 V HN 0.495 nan 8.190 nan 0.000 0.478 15 V N 7.539 127.478 119.914 0.042 0.000 2.508 15 V HA 0.195 4.315 4.120 0.000 0.000 0.281 15 V C 0.692 176.824 176.094 0.064 0.000 1.041 15 V CA -0.694 61.633 62.300 0.044 0.000 1.016 15 V CB 0.703 32.550 31.823 0.041 0.000 0.984 15 V HN 0.717 nan 8.190 nan 0.000 0.478 16 K N 2.942 123.376 120.400 0.057 0.000 2.326 16 K HA 0.086 4.406 4.320 0.000 0.000 0.275 16 K C 0.855 177.521 176.600 0.110 0.000 1.018 16 K CA -0.129 56.208 56.287 0.084 0.000 0.962 16 K CB 0.668 33.203 32.500 0.057 0.000 0.953 16 K HN 0.648 nan 8.250 nan 0.000 0.475 17 F N 3.795 123.761 119.950 0.028 0.000 2.043 17 F HA -0.300 4.227 4.527 0.000 0.000 0.297 17 F C 2.179 178.017 175.800 0.063 0.000 1.121 17 F CA 1.812 59.838 58.000 0.043 0.000 1.199 17 F CB -0.174 38.840 39.000 0.023 0.000 0.968 17 F HN 0.592 nan 8.300 nan 0.000 0.478 18 M N 0.121 119.588 119.600 -0.222 0.000 2.146 18 M HA -0.302 4.178 4.480 0.000 0.000 0.256 18 M C 1.581 177.770 176.300 -0.185 0.000 1.075 18 M CA 2.301 57.434 55.300 -0.279 0.000 1.082 18 M CB -0.574 31.977 32.600 -0.081 0.000 1.355 18 M HN 0.237 nan 8.290 nan 0.000 0.402 19 D N -0.751 119.589 120.400 -0.100 0.000 2.120 19 D HA -0.082 4.558 4.640 0.000 0.000 0.202 19 D C 1.980 178.252 176.300 -0.048 0.000 0.972 19 D CA 1.169 55.139 54.000 -0.051 0.000 0.837 19 D CB -0.459 40.331 40.800 -0.018 0.000 0.989 19 D HN 0.220 nan 8.370 nan 0.000 0.469 20 V N 1.049 120.934 119.914 -0.047 0.000 2.231 20 V HA -0.327 3.793 4.120 0.000 0.000 0.250 20 V C 2.300 178.368 176.094 -0.043 0.000 1.058 20 V CA 1.835 64.121 62.300 -0.023 0.000 1.022 20 V CB -0.999 30.837 31.823 0.022 0.000 0.640 20 V HN 0.166 nan 8.190 nan 0.000 0.445 21 Y N 1.866 121.994 120.300 -0.286 0.000 2.114 21 Y HA -0.384 4.166 4.550 0.000 0.000 0.282 21 Y C 2.819 178.655 175.900 -0.106 0.000 1.165 21 Y CA 2.643 60.590 58.100 -0.255 0.000 1.148 21 Y CB -0.400 37.740 38.460 -0.533 0.000 0.972 21 Y HN 0.475 nan 8.280 nan 0.000 0.504 22 Q N 0.409 120.240 119.800 0.052 0.000 2.119 22 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 22 Q C 2.014 177.993 176.000 -0.036 0.000 0.972 22 Q CA 1.935 57.746 55.803 0.014 0.000 0.847 22 Q CB -0.460 28.277 28.738 -0.002 0.000 0.903 22 Q HN 0.375 nan 8.270 nan 0.000 0.433 23 R N 0.133 120.611 120.500 -0.037 0.000 2.193 23 R HA 0.075 4.415 4.340 0.000 0.000 0.213 23 R C 1.816 178.127 176.300 0.018 0.000 1.055 23 R CA 1.198 57.277 56.100 -0.036 0.000 0.995 23 R CB 0.116 30.406 30.300 -0.016 0.000 0.893 23 R HN 0.558 nan 8.270 nan 0.000 0.459 24 S N -1.824 113.883 115.700 0.011 0.000 2.539 24 S HA 0.077 4.547 4.470 0.000 0.000 0.221 24 S C 0.143 174.755 174.600 0.019 0.000 0.987 24 S CA -0.661 57.558 58.200 0.032 0.000 0.929 24 S CB -0.066 63.124 63.200 -0.018 0.000 0.832 24 S HN 0.231 nan 8.310 nan 0.000 0.492 25 Y N 2.377 122.601 120.300 -0.126 0.000 2.511 25 Y HA 0.265 4.815 4.550 0.000 0.000 0.332 25 Y C 0.880 176.818 175.900 0.063 0.000 1.177 25 Y CA -1.003 57.016 58.100 -0.135 0.000 1.422 25 Y CB 0.289 38.625 38.460 -0.207 0.000 1.271 25 Y HN 0.357 nan 8.280 nan 0.000 0.550 26 c N 9.673 127.933 118.600 -0.566 0.000 1.694 26 c HA -0.012 4.558 4.570 0.000 0.000 0.433 26 c C -0.125 173.978 174.090 0.021 0.000 1.519 26 c CA 0.991 57.102 56.329 -0.363 0.000 1.542 26 c CB -2.641 39.498 42.510 -0.619 0.000 2.847 26 c HN 0.993 nan 8.230 nan 0.000 0.589 27 H N 3.990 123.016 119.070 -0.074 0.000 2.950 27 H HA 0.574 5.130 4.556 0.000 0.000 0.307 27 H C -3.456 171.869 175.328 -0.005 0.000 1.403 27 H CA -1.748 54.296 56.048 -0.006 0.000 1.145 27 H CB 0.902 30.683 29.762 0.032 0.000 1.844 27 H HN 0.313 nan 8.280 nan 0.000 0.515 28 P HA 0.426 nan 4.420 nan 0.000 0.297 28 P C -0.687 176.559 177.300 -0.090 0.000 1.319 28 P CA -0.427 62.642 63.100 -0.052 0.000 0.810 28 P CB 1.313 33.045 31.700 0.054 0.000 0.947 29 I N 1.028 121.506 120.570 -0.154 0.000 2.545 29 I HA 0.284 4.454 4.170 0.000 0.000 0.292 29 I C 0.131 176.208 176.117 -0.067 0.000 1.040 29 I CA -1.111 60.118 61.300 -0.119 0.000 1.068 29 I CB 1.830 39.699 38.000 -0.219 0.000 1.251 29 I HN 0.251 nan 8.210 nan 0.000 0.424 30 E N 4.202 124.380 120.200 -0.036 0.000 2.558 30 E HA 0.050 4.400 4.350 0.000 0.000 0.255 30 E C -1.037 175.529 176.600 -0.058 0.000 0.968 30 E CA 0.753 57.126 56.400 -0.046 0.000 0.939 30 E CB 0.474 30.154 29.700 -0.032 0.000 0.921 30 E HN 0.583 nan 8.360 nan 0.000 0.477 31 T N 4.342 118.852 114.554 -0.074 0.000 2.893 31 T HA 0.378 4.728 4.350 0.000 0.000 0.293 31 T C -0.650 173.998 174.700 -0.086 0.000 1.027 31 T CA -0.668 61.387 62.100 -0.074 0.000 0.988 31 T CB 0.738 69.559 68.868 -0.078 0.000 1.043 31 T HN 0.324 nan 8.240 nan 0.000 0.461 32 L N 3.011 124.191 121.223 -0.072 0.000 2.260 32 L HA 0.583 4.923 4.340 0.000 0.000 0.289 32 L C -0.584 176.240 176.870 -0.077 0.000 1.057 32 L CA -0.660 54.132 54.840 -0.081 0.000 0.811 32 L CB 1.036 43.059 42.059 -0.059 0.000 1.184 32 L HN 0.333 nan 8.230 nan 0.000 0.429 33 V N 1.946 121.795 119.914 -0.109 0.000 2.409 33 V HA 0.175 4.295 4.120 0.000 0.000 0.291 33 V C -0.194 175.863 176.094 -0.063 0.000 1.020 33 V CA -0.865 61.383 62.300 -0.086 0.000 0.848 33 V CB 1.775 33.534 31.823 -0.107 0.000 0.990 33 V HN 0.640 nan 8.190 nan 0.000 0.430 34 D N 2.986 123.382 120.400 -0.006 0.000 2.487 34 D HA 0.102 4.742 4.640 0.000 0.000 0.243 34 D C 1.025 177.367 176.300 0.070 0.000 1.154 34 D CA 0.360 54.388 54.000 0.045 0.000 0.876 34 D CB 0.803 41.653 40.800 0.084 0.000 1.161 34 D HN 0.469 nan 8.370 nan 0.000 0.478 35 I N 3.345 123.959 120.570 0.073 0.000 2.226 35 I HA -0.200 3.970 4.170 0.000 0.000 0.245 35 I C 1.829 177.974 176.117 0.048 0.000 1.100 35 I CA 0.654 61.989 61.300 0.058 0.000 1.374 35 I CB -0.239 37.665 38.000 -0.159 0.000 1.057 35 I HN 0.528 nan 8.210 nan 0.000 0.413 36 F N 1.400 121.333 119.950 -0.028 0.000 2.171 36 F HA -0.255 4.272 4.527 0.000 0.000 0.300 36 F C 2.627 178.481 175.800 0.089 0.000 1.090 36 F CA 1.722 59.783 58.000 0.101 0.000 1.293 36 F CB -0.479 38.655 39.000 0.224 0.000 1.013 36 F HN 0.101 nan 8.300 nan 0.000 0.486 37 Q N 0.036 119.851 119.800 0.024 0.000 2.226 37 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 37 Q C 1.655 177.585 176.000 -0.116 0.000 0.975 37 Q CA 1.525 57.282 55.803 -0.077 0.000 0.866 37 Q CB -0.154 28.587 28.738 0.006 0.000 0.915 37 Q HN 0.457 nan 8.270 nan 0.000 0.440 38 E N -0.668 119.491 120.200 -0.068 0.000 2.276 38 E HA -0.026 4.324 4.350 0.000 0.000 0.193 38 E C -0.232 176.149 176.600 -0.364 0.000 0.983 38 E CA 0.385 56.697 56.400 -0.146 0.000 0.861 38 E CB 0.395 30.097 29.700 0.004 0.000 0.817 38 E HN 0.334 nan 8.360 nan 0.000 0.485 39 Y N 1.052 121.251 120.300 -0.169 0.000 2.747 39 Y HA 0.194 4.744 4.550 0.000 0.000 0.362 39 Y C -1.661 174.122 175.900 -0.196 0.000 1.026 39 Y CA -1.874 56.135 58.100 -0.153 0.000 1.135 39 Y CB 1.268 39.642 38.460 -0.143 0.000 1.175 39 Y HN -0.002 nan 8.280 nan 0.000 0.643 40 P HA -0.052 nan 4.420 nan 0.000 0.233 40 P C -0.013 177.193 177.300 -0.157 0.000 1.167 40 P CA 1.070 63.942 63.100 -0.379 0.000 0.770 40 P CB 0.459 31.998 31.700 -0.269 0.000 0.837 41 D N 0.055 120.466 120.400 0.019 0.000 2.561 41 D HA 0.060 4.700 4.640 0.000 0.000 0.232 41 D C 0.367 176.801 176.300 0.223 0.000 1.198 41 D CA 0.265 54.328 54.000 0.107 0.000 0.826 41 D CB -0.103 40.744 40.800 0.079 0.000 0.992 41 D HN 0.066 nan 8.370 nan 0.000 0.490 42 E N 0.661 121.072 120.200 0.352 0.000 3.582 42 E HA 0.114 4.464 4.350 0.000 0.000 0.217 42 E C 1.452 178.417 176.600 0.609 0.000 1.092 42 E CA -0.085 56.622 56.400 0.511 0.000 1.365 42 E CB 0.328 30.430 29.700 0.670 0.000 1.278 42 E HN 0.467 nan 8.360 nan 0.000 0.439 43 I N -1.190 119.656 120.570 0.460 0.000 2.423 43 I HA -0.213 3.957 4.170 0.000 0.000 0.254 43 I C 1.995 178.192 176.117 0.133 0.000 1.151 43 I CA 1.403 62.941 61.300 0.397 0.000 1.421 43 I CB -0.267 37.894 38.000 0.267 0.000 1.079 43 I HN 0.023 nan 8.210 nan 0.000 0.431 44 E N 0.477 120.710 120.200 0.055 0.000 2.478 44 E HA -0.058 4.292 4.350 0.000 0.000 0.194 44 E C -0.243 176.149 176.600 -0.346 0.000 1.045 44 E CA 0.001 56.302 56.400 -0.165 0.000 0.868 44 E CB -0.156 29.399 29.700 -0.241 0.000 0.885 44 E HN 0.556 nan 8.360 nan 0.000 0.505 45 Y N 0.505 120.697 120.300 -0.179 0.000 2.387 45 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 45 Y C 0.149 175.685 175.900 -0.607 0.000 1.133 45 Y CA -0.813 57.019 58.100 -0.446 0.000 1.152 45 Y CB 1.516 39.567 38.460 -0.683 0.000 1.215 45 Y HN -0.092 nan 8.280 nan 0.000 0.466 46 I N 3.871 124.206 120.570 -0.392 0.000 2.389 46 I HA 0.298 4.468 4.170 0.000 0.000 0.288 46 I C -1.234 174.686 176.117 -0.329 0.000 0.999 46 I CA -0.531 60.584 61.300 -0.308 0.000 1.129 46 I CB 0.814 38.718 38.000 -0.160 0.000 1.288 46 I HN 0.403 nan 8.210 nan 0.000 0.444 47 F N 5.943 125.931 119.950 0.064 0.000 2.399 47 F HA 0.517 5.044 4.527 0.000 0.000 0.334 47 F C 0.278 176.103 175.800 0.042 0.000 1.097 47 F CA -0.618 57.420 58.000 0.064 0.000 1.076 47 F CB 1.098 40.151 39.000 0.088 0.000 1.162 47 F HN 0.181 nan 8.300 nan 0.000 0.495 48 K N 4.114 124.637 120.400 0.205 0.000 2.471 48 K HA 0.380 4.700 4.320 0.000 0.000 0.252 48 K C -2.711 173.952 176.600 0.105 0.000 0.938 48 K CA -2.034 54.325 56.287 0.121 0.000 0.796 48 K CB 2.268 34.807 32.500 0.065 0.000 1.161 48 K HN 0.243 nan 8.250 nan 0.000 0.425 49 P HA -0.046 nan 4.420 nan 0.000 0.272 49 P C 0.478 177.840 177.300 0.104 0.000 1.240 49 P CA -0.020 63.119 63.100 0.065 0.000 0.791 49 P CB 1.104 32.819 31.700 0.024 0.000 0.978 50 S N 0.357 116.111 115.700 0.091 0.000 2.447 50 S HA -0.048 4.422 4.470 0.000 0.000 0.233 50 S C 0.889 175.541 174.600 0.087 0.000 1.006 50 S CA 0.831 59.105 58.200 0.124 0.000 0.957 50 S CB -0.872 62.384 63.200 0.094 0.000 0.773 50 S HN 0.754 nan 8.310 nan 0.000 0.507 51 C N -0.396 118.918 119.300 0.023 0.000 3.323 51 C HA 0.930 5.390 4.460 0.000 0.000 0.324 51 C C -0.639 174.276 174.990 -0.126 0.000 1.428 51 C CA -0.513 58.479 59.018 -0.043 0.000 1.368 51 C CB 1.135 28.857 27.740 -0.031 0.000 1.731 51 C HN 0.649 nan 8.230 nan 0.000 0.455 52 V N -2.922 116.852 119.914 -0.234 0.000 3.007 52 V HA 0.905 5.025 4.120 0.000 0.000 0.311 52 V C -3.028 172.903 176.094 -0.271 0.000 1.120 52 V CA -1.822 60.277 62.300 -0.336 0.000 0.980 52 V CB 1.943 33.314 31.823 -0.754 0.000 1.033 52 V HN 0.955 nan 8.190 nan 0.000 0.429 53 P HA 0.573 nan 4.420 nan 0.000 0.293 53 P C -1.234 175.962 177.300 -0.172 0.000 1.313 53 P CA -0.185 62.821 63.100 -0.157 0.000 0.787 53 P CB 1.150 32.786 31.700 -0.107 0.000 0.910 54 L N 3.780 124.908 121.223 -0.160 0.000 2.408 54 L HA 0.469 4.809 4.340 0.000 0.000 0.268 54 L C 0.539 177.334 176.870 -0.125 0.000 0.986 54 L CA -1.161 53.588 54.840 -0.152 0.000 0.820 54 L CB 2.192 44.139 42.059 -0.187 0.000 1.303 54 L HN 0.170 nan 8.230 nan 0.000 0.411 55 M N 3.864 123.403 119.600 -0.101 0.000 2.307 55 M HA 0.238 4.718 4.480 0.000 0.000 0.346 55 M C -0.175 176.047 176.300 -0.129 0.000 1.552 55 M CA 0.718 55.972 55.300 -0.077 0.000 1.116 55 M CB -0.486 32.096 32.600 -0.031 0.000 1.889 55 M HN 0.512 nan 8.290 nan 0.000 0.460 56 R N 1.404 121.852 120.500 -0.086 0.000 2.837 56 R HA 0.483 4.823 4.340 0.000 0.000 0.271 56 R C -1.055 175.314 176.300 0.116 0.000 0.993 56 R CA -0.687 55.411 56.100 -0.003 0.000 0.931 56 R CB 1.902 32.156 30.300 -0.077 0.000 1.206 56 R HN 0.626 nan 8.270 nan 0.000 0.474 57 c N 1.374 120.149 118.600 0.292 0.000 2.648 57 c HA 0.526 5.096 4.570 0.000 0.000 0.419 57 c C 1.031 175.080 174.090 -0.068 0.000 1.352 57 c CA 0.247 56.586 56.329 0.017 0.000 1.816 57 c CB -0.305 42.157 42.510 -0.080 0.000 2.598 57 c HN 0.832 nan 8.230 nan 0.000 0.598 58 G N 1.370 110.064 108.800 -0.176 0.000 2.695 58 G HA2 0.804 4.764 3.960 0.000 0.000 0.290 58 G HA3 0.804 4.764 3.960 0.000 0.000 0.290 58 G C -0.551 174.211 174.900 -0.231 0.000 1.410 58 G CA 0.328 45.316 45.100 -0.187 0.000 0.844 58 G HN 1.582 nan 8.290 nan 0.000 0.478 59 G N -2.008 106.696 108.800 -0.160 0.000 2.603 59 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 59 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 59 G C 0.126 174.934 174.900 -0.153 0.000 1.286 59 G CA -0.006 45.015 45.100 -0.131 0.000 0.871 59 G HN 2.278 nan 8.290 nan 0.000 0.568 60 C N -1.377 117.828 119.300 -0.158 0.000 2.366 60 C HA 0.751 5.211 4.460 0.000 0.000 0.345 60 C C 1.719 176.553 174.990 -0.260 0.000 1.209 60 C CA -0.130 58.791 59.018 -0.162 0.000 2.050 60 C CB 0.847 28.526 27.740 -0.101 0.000 2.359 60 C HN 1.119 nan 8.230 nan 0.000 0.527 61 c N 1.818 120.299 118.600 -0.199 0.000 2.673 61 c HA 0.188 4.758 4.570 0.000 0.000 0.264 61 c C 0.957 175.003 174.090 -0.074 0.000 1.304 61 c CA 0.179 56.380 56.329 -0.213 0.000 1.727 61 c CB -1.953 40.469 42.510 -0.146 0.000 1.932 61 c HN 1.013 nan 8.230 nan 0.000 0.563 62 N N 2.184 120.867 118.700 -0.029 0.000 2.714 62 N HA -0.157 4.583 4.740 0.000 0.000 0.253 62 N C -0.803 174.771 175.510 0.107 0.000 1.024 62 N CA 1.676 54.769 53.050 0.072 0.000 0.726 62 N CB -1.069 37.488 38.487 0.117 0.000 0.908 62 N HN 0.737 nan 8.380 nan 0.000 0.542 63 D N -0.708 119.728 120.400 0.060 0.000 2.266 63 D HA 0.005 4.645 4.640 0.000 0.000 0.174 63 D C 0.550 176.865 176.300 0.025 0.000 1.096 63 D CA -0.360 53.673 54.000 0.054 0.000 0.853 63 D CB 0.684 41.520 40.800 0.061 0.000 3.128 63 D HN -0.179 nan 8.370 nan 0.000 0.484 64 E N 1.893 122.106 120.200 0.023 0.000 2.118 64 E HA -0.067 4.283 4.350 0.000 0.000 0.195 64 E C 1.612 178.213 176.600 0.002 0.000 0.992 64 E CA 1.144 57.550 56.400 0.010 0.000 0.804 64 E CB -0.150 29.557 29.700 0.013 0.000 0.741 64 E HN 0.564 nan 8.360 nan 0.000 0.458 65 G N 1.024 109.828 108.800 0.006 0.000 3.352 65 G HA2 0.269 4.229 3.960 0.000 0.000 0.236 65 G HA3 0.269 4.229 3.960 0.000 0.000 0.236 65 G C 0.153 175.050 174.900 -0.004 0.000 1.324 65 G CA 0.039 45.140 45.100 0.001 0.000 1.404 65 G HN -0.013 nan 8.290 nan 0.000 0.542 66 L N -1.319 119.897 121.223 -0.013 0.000 2.409 66 L HA 0.652 4.992 4.340 0.000 0.000 0.255 66 L C -0.768 176.075 176.870 -0.045 0.000 1.027 66 L CA -0.939 53.886 54.840 -0.026 0.000 0.834 66 L CB 2.866 44.911 42.059 -0.023 0.000 1.426 66 L HN -0.007 nan 8.230 nan 0.000 0.411 67 E N 0.164 120.328 120.200 -0.060 0.000 2.321 67 E HA 0.214 4.564 4.350 0.000 0.000 0.278 67 E C -1.802 174.738 176.600 -0.099 0.000 0.902 67 E CA -0.548 55.807 56.400 -0.074 0.000 0.758 67 E CB 2.798 32.462 29.700 -0.059 0.000 1.213 67 E HN 0.614 nan 8.360 nan 0.000 0.426 68 c N 5.012 123.539 118.600 -0.122 0.000 2.540 68 c HA 0.492 5.062 4.570 0.000 0.000 0.377 68 c C -0.106 173.904 174.090 -0.133 0.000 1.274 68 c CA -0.176 56.065 56.329 -0.147 0.000 1.718 68 c CB -1.648 40.758 42.510 -0.173 0.000 2.391 68 c HN 0.375 nan 8.230 nan 0.000 0.565 69 V N 5.307 125.137 119.914 -0.140 0.000 2.925 69 V HA 0.731 4.851 4.120 0.000 0.000 0.311 69 V C -2.571 173.393 176.094 -0.218 0.000 1.104 69 V CA -2.152 60.045 62.300 -0.172 0.000 0.954 69 V CB 1.847 33.593 31.823 -0.129 0.000 1.022 69 V HN 0.680 nan 8.190 nan 0.000 0.427 70 P HA 0.260 nan 4.420 nan 0.000 0.275 70 P C 0.304 177.491 177.300 -0.190 0.000 1.227 70 P CA 0.254 63.119 63.100 -0.391 0.000 0.781 70 P CB 1.317 32.510 31.700 -0.846 0.000 0.906 71 T N -1.667 112.822 114.554 -0.109 0.000 2.975 71 T HA 0.214 4.564 4.350 0.000 0.000 0.261 71 T C 0.247 174.931 174.700 -0.027 0.000 0.984 71 T CA -0.028 62.038 62.100 -0.056 0.000 0.911 71 T CB 0.124 68.971 68.868 -0.036 0.000 1.127 71 T HN 0.428 nan 8.240 nan 0.000 0.514 72 E N 1.129 121.319 120.200 -0.016 0.000 2.502 72 E HA 0.342 4.692 4.350 0.000 0.000 0.261 72 E C -1.481 175.148 176.600 0.048 0.000 0.974 72 E CA -0.338 56.071 56.400 0.015 0.000 0.795 72 E CB 1.052 30.764 29.700 0.019 0.000 1.385 72 E HN 0.443 nan 8.360 nan 0.000 0.400 73 E N 1.356 121.592 120.200 0.060 0.000 2.202 73 E HA 0.613 4.963 4.350 0.000 0.000 0.272 73 E C -0.656 175.981 176.600 0.061 0.000 0.951 73 E CA -0.760 55.703 56.400 0.104 0.000 0.813 73 E CB 1.937 31.717 29.700 0.134 0.000 1.151 73 E HN 0.419 nan 8.360 nan 0.000 0.398 74 S N 1.749 117.481 115.700 0.054 0.000 2.720 74 S HA 0.502 4.972 4.470 0.000 0.000 0.287 74 S C -0.862 173.756 174.600 0.030 0.000 1.168 74 S CA -1.119 57.102 58.200 0.034 0.000 0.832 74 S CB 1.211 64.429 63.200 0.029 0.000 1.166 74 S HN 0.406 nan 8.310 nan 0.000 0.493 75 N N 0.235 118.951 118.700 0.028 0.000 2.430 75 N HA 0.583 5.323 4.740 0.000 0.000 0.298 75 N C -1.260 174.278 175.510 0.047 0.000 1.130 75 N CA -0.518 52.553 53.050 0.036 0.000 0.894 75 N CB 1.752 40.254 38.487 0.025 0.000 1.209 75 N HN 0.692 nan 8.380 nan 0.000 0.503 76 I N 0.368 120.985 120.570 0.079 0.000 2.686 76 I HA 0.277 4.447 4.170 0.000 0.000 0.295 76 I C -0.936 175.263 176.117 0.138 0.000 1.114 76 I CA -0.384 60.969 61.300 0.089 0.000 1.038 76 I CB 2.293 40.338 38.000 0.075 0.000 1.238 76 I HN 0.322 nan 8.210 nan 0.000 0.420 77 T N 7.764 122.382 114.554 0.105 0.000 2.786 77 T HA 0.591 4.941 4.350 0.000 0.000 0.283 77 T C -0.392 174.380 174.700 0.120 0.000 0.992 77 T CA -0.459 61.711 62.100 0.115 0.000 0.954 77 T CB 1.184 70.084 68.868 0.053 0.000 0.934 77 T HN 0.413 nan 8.240 nan 0.000 0.440 78 M N 2.769 122.482 119.600 0.188 0.000 2.598 78 M HA 0.424 4.904 4.480 0.000 0.000 0.317 78 M C -0.232 176.136 176.300 0.114 0.000 1.179 78 M CA -1.077 54.306 55.300 0.140 0.000 0.936 78 M CB 2.169 34.857 32.600 0.146 0.000 1.713 78 M HN 0.464 nan 8.290 nan 0.000 0.460 79 Q N 2.608 122.444 119.800 0.060 0.000 2.361 79 Q HA 0.487 4.827 4.340 0.000 0.000 0.250 79 Q C -0.887 175.139 176.000 0.044 0.000 1.023 79 Q CA -0.323 55.498 55.803 0.030 0.000 0.915 79 Q CB 0.605 29.340 28.738 -0.004 0.000 1.238 79 Q HN 0.491 nan 8.270 nan 0.000 0.451 80 I N 2.148 122.755 120.570 0.062 0.000 2.797 80 I HA 0.349 4.519 4.170 0.000 0.000 0.310 80 I C 0.130 176.282 176.117 0.058 0.000 0.990 80 I CA -1.080 60.275 61.300 0.093 0.000 1.228 80 I CB 1.165 39.261 38.000 0.161 0.000 1.406 80 I HN 0.757 nan 8.210 nan 0.000 0.534 81 M N 3.305 122.955 119.600 0.083 0.000 2.205 81 M HA 0.394 4.874 4.480 0.000 0.000 0.344 81 M C -0.707 175.638 176.300 0.075 0.000 1.085 81 M CA -0.458 54.872 55.300 0.050 0.000 1.001 81 M CB 0.990 33.610 32.600 0.034 0.000 1.626 81 M HN 0.416 nan 8.290 nan 0.000 0.442 82 R N 4.450 124.969 120.500 0.033 0.000 2.368 82 R HA 0.645 4.985 4.340 0.000 0.000 0.302 82 R C -1.200 175.151 176.300 0.084 0.000 1.002 82 R CA -0.100 55.984 56.100 -0.027 0.000 0.929 82 R CB 1.203 31.398 30.300 -0.175 0.000 1.073 82 R HN 0.679 nan 8.270 nan 0.000 0.464 83 I N 2.480 123.082 120.570 0.054 0.000 2.466 83 I HA 0.289 4.459 4.170 0.000 0.000 0.279 83 I C -0.303 175.770 176.117 -0.074 0.000 1.033 83 I CA -0.469 60.834 61.300 0.006 0.000 1.123 83 I CB 1.429 39.405 38.000 -0.041 0.000 1.237 83 I HN 0.287 nan 8.210 nan 0.000 0.460 84 K N 7.237 127.580 120.400 -0.096 0.000 2.159 84 K HA 0.502 4.822 4.320 0.000 0.000 0.266 84 K C -2.410 174.087 176.600 -0.171 0.000 0.975 84 K CA -1.701 54.441 56.287 -0.242 0.000 0.865 84 K CB 1.640 33.955 32.500 -0.309 0.000 1.087 84 K HN 0.195 nan 8.250 nan 0.000 0.446 85 P HA -0.007 nan 4.420 nan 0.000 0.271 85 P C -0.933 176.251 177.300 -0.193 0.000 1.216 85 P CA 0.348 63.288 63.100 -0.266 0.000 0.771 85 P CB 0.392 31.914 31.700 -0.297 0.000 0.864 86 H N 0.901 119.938 119.070 -0.055 0.000 2.861 86 H HA -0.130 4.426 4.556 0.000 0.000 0.289 86 H C 0.164 175.466 175.328 -0.042 0.000 1.176 86 H CA 0.746 56.768 56.048 -0.043 0.000 1.146 86 H CB -1.721 28.015 29.762 -0.043 0.000 1.330 86 H HN 0.562 nan 8.280 nan 0.000 0.379 87 Q N -0.748 119.068 119.800 0.026 0.000 1.983 87 Q HA 0.302 4.642 4.340 0.000 0.000 0.204 87 Q C 1.367 177.376 176.000 0.015 0.000 0.789 87 Q CA 0.566 56.375 55.803 0.010 0.000 1.007 87 Q CB 1.236 29.958 28.738 -0.026 0.000 1.229 87 Q HN 0.640 nan 8.270 nan 0.000 0.431 88 G N 2.532 111.342 108.800 0.016 0.000 2.578 88 G HA2 -0.276 3.684 3.960 0.000 0.000 0.275 88 G HA3 -0.276 3.684 3.960 0.000 0.000 0.275 88 G C -0.274 174.648 174.900 0.036 0.000 1.271 88 G CA 0.311 45.426 45.100 0.025 0.000 0.941 88 G HN 0.291 nan 8.290 nan 0.000 0.564 89 Q N 0.039 119.875 119.800 0.060 0.000 2.359 89 Q HA 0.628 4.968 4.340 0.000 0.000 0.274 89 Q C -1.196 174.886 176.000 0.136 0.000 1.074 89 Q CA -0.865 54.987 55.803 0.081 0.000 0.810 89 Q CB 2.445 31.207 28.738 0.041 0.000 1.342 89 Q HN 1.116 nan 8.270 nan 0.000 0.427 90 H N 2.624 121.709 119.070 0.026 0.000 2.877 90 H HA 0.448 5.004 4.556 0.000 0.000 0.347 90 H C -1.391 173.940 175.328 0.005 0.000 1.042 90 H CA -0.583 55.475 56.048 0.018 0.000 1.276 90 H CB 1.408 31.186 29.762 0.026 0.000 1.681 90 H HN 0.735 nan 8.280 nan 0.000 0.521 91 I N 4.690 124.996 120.570 -0.440 0.000 2.322 91 I HA 0.249 4.419 4.170 0.000 0.000 0.292 91 I C 0.851 176.734 176.117 -0.391 0.000 1.060 91 I CA 0.190 61.313 61.300 -0.295 0.000 1.309 91 I CB 0.929 38.818 38.000 -0.184 0.000 1.415 91 I HN 0.587 nan 8.210 nan 0.000 0.492 92 G N 4.938 113.639 108.800 -0.166 0.000 2.473 92 G HA2 0.466 4.426 3.960 0.000 0.000 0.321 92 G HA3 0.466 4.426 3.960 0.000 0.000 0.321 92 G C -0.842 174.029 174.900 -0.049 0.000 1.200 92 G CA -0.531 44.525 45.100 -0.073 0.000 0.963 92 G HN 0.506 nan 8.290 nan 0.000 0.483 93 E N -0.262 119.916 120.200 -0.036 0.000 2.366 93 E HA 0.385 4.735 4.350 0.000 0.000 0.266 93 E C -0.628 175.930 176.600 -0.070 0.000 1.051 93 E CA 0.226 56.609 56.400 -0.029 0.000 0.884 93 E CB 1.329 31.019 29.700 -0.017 0.000 1.006 93 E HN 0.271 nan 8.360 nan 0.000 0.417 94 M N 1.393 120.953 119.600 -0.067 0.000 2.386 94 M HA 0.190 4.670 4.480 0.000 0.000 0.293 94 M C -0.877 175.295 176.300 -0.213 0.000 1.120 94 M CA -0.166 55.001 55.300 -0.221 0.000 0.909 94 M CB 2.381 34.771 32.600 -0.349 0.000 1.661 94 M HN 0.259 nan 8.290 nan 0.000 0.452 95 S N 2.489 118.038 115.700 -0.251 0.000 2.508 95 S HA 0.790 5.260 4.470 0.000 0.000 0.284 95 S C -1.391 172.990 174.600 -0.364 0.000 1.192 95 S CA -0.315 57.787 58.200 -0.162 0.000 1.070 95 S CB 0.395 63.556 63.200 -0.064 0.000 1.004 95 S HN 0.450 nan 8.310 nan 0.000 0.493 96 F N 2.283 122.251 119.950 0.031 0.000 2.593 96 F HA 0.551 5.078 4.527 0.000 0.000 0.320 96 F C -0.268 175.501 175.800 -0.051 0.000 1.060 96 F CA -0.944 57.048 58.000 -0.012 0.000 0.940 96 F CB 1.345 40.334 39.000 -0.019 0.000 1.268 96 F HN 0.337 nan 8.300 nan 0.000 0.475 97 L N 2.799 124.096 121.223 0.123 0.000 2.265 97 L HA 0.390 4.730 4.340 0.000 0.000 0.288 97 L C -0.610 176.206 176.870 -0.089 0.000 1.058 97 L CA 0.025 54.867 54.840 0.004 0.000 0.809 97 L CB 0.463 42.503 42.059 -0.031 0.000 1.179 97 L HN 0.506 nan 8.230 nan 0.000 0.429 98 Q N 3.443 123.199 119.800 -0.072 0.000 2.257 98 Q HA 0.383 4.723 4.340 0.000 0.000 0.262 98 Q C -1.192 174.761 176.000 -0.079 0.000 0.997 98 Q CA -0.756 54.970 55.803 -0.129 0.000 0.873 98 Q CB 1.934 30.650 28.738 -0.036 0.000 1.312 98 Q HN 0.649 nan 8.270 nan 0.000 0.450 99 H N 0.371 119.435 119.070 -0.010 0.000 2.459 99 H HA 0.232 4.788 4.556 0.000 0.000 0.332 99 H C 0.006 175.330 175.328 -0.006 0.000 1.094 99 H CA -0.406 55.634 56.048 -0.013 0.000 1.224 99 H CB 1.120 30.865 29.762 -0.027 0.000 1.449 99 H HN 0.681 nan 8.280 nan 0.000 0.484 100 N N 1.593 120.368 118.700 0.125 0.000 2.460 100 N HA 0.021 4.761 4.740 0.000 0.000 0.193 100 N C -0.117 175.429 175.510 0.060 0.000 1.080 100 N CA -0.011 53.082 53.050 0.072 0.000 0.869 100 N CB 1.035 39.553 38.487 0.052 0.000 1.201 100 N HN 0.315 nan 8.380 nan 0.000 0.457 101 K N 0.822 121.250 120.400 0.047 0.000 2.443 101 K HA 0.514 4.834 4.320 0.000 0.000 0.252 101 K C -1.769 174.832 176.600 0.002 0.000 0.933 101 K CA -0.566 55.740 56.287 0.032 0.000 0.792 101 K CB 1.543 34.057 32.500 0.024 0.000 1.185 101 K HN 0.006 nan 8.250 nan 0.000 0.425 102 c N 2.576 121.180 118.600 0.007 0.000 2.507 102 c HA 0.567 5.137 4.570 0.000 0.000 0.319 102 c C -0.514 173.566 174.090 -0.018 0.000 1.208 102 c CA -0.616 55.691 56.329 -0.037 0.000 1.619 102 c CB 1.206 43.690 42.510 -0.043 0.000 2.230 102 c HN 0.915 nan 8.230 nan 0.000 0.492 103 E N -0.068 120.103 120.200 -0.048 0.000 2.416 103 E HA 0.439 4.789 4.350 0.000 0.000 0.273 103 E C -1.417 175.142 176.600 -0.069 0.000 0.935 103 E CA -0.504 55.880 56.400 -0.026 0.000 0.784 103 E CB 1.606 31.306 29.700 0.001 0.000 1.301 103 E HN 0.711 nan 8.360 nan 0.000 0.454 104 c N 2.241 120.806 118.600 -0.057 0.000 2.442 104 c HA 0.380 4.950 4.570 0.000 0.000 0.362 104 c C 0.096 174.163 174.090 -0.038 0.000 1.242 104 c CA 0.007 56.288 56.329 -0.080 0.000 1.741 104 c CB -1.130 41.335 42.510 -0.076 0.000 2.378 104 c HN 0.470 nan 8.230 nan 0.000 0.549 105 R N 4.438 124.908 120.500 -0.050 0.000 2.480 105 R HA 0.368 4.708 4.340 0.000 0.000 0.306 105 R C -2.693 173.589 176.300 -0.030 0.000 0.958 105 R CA -1.574 54.505 56.100 -0.035 0.000 0.861 105 R CB 1.177 31.451 30.300 -0.044 0.000 1.171 105 R HN 0.328 nan 8.270 nan 0.000 0.445 106 P HA -0.173 nan 4.420 nan 0.000 0.255 106 P C -1.067 176.221 177.300 -0.019 0.000 1.151 106 P CA 0.466 63.558 63.100 -0.014 0.000 0.767 106 P CB 0.274 31.970 31.700 -0.008 0.000 0.736 107 K N 4.013 124.402 120.400 -0.019 0.000 2.345 107 K HA -0.227 4.093 4.320 0.000 0.000 0.243 107 K C 0.307 176.894 176.600 -0.022 0.000 1.157 107 K CA 1.062 57.336 56.287 -0.021 0.000 1.198 107 K CB -0.170 32.321 32.500 -0.015 0.000 0.724 107 K HN 0.273 nan 8.250 nan 0.000 0.514 108 K N 3.328 123.711 120.400 -0.028 0.000 2.132 108 K HA 0.141 4.461 4.320 0.000 0.000 0.240 108 K C -0.286 176.300 176.600 -0.023 0.000 1.036 108 K CA -0.161 56.109 56.287 -0.028 0.000 0.888 108 K CB 0.461 32.940 32.500 -0.036 0.000 1.071 108 K HN 0.607 nan 8.250 nan 0.000 0.502 109 D N 0.000 120.387 120.400 -0.021 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 109 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683