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 2qr0_1_C DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 0.000 176.608 176.600 0.014 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.330 121.254 119.914 0.017 0.000 2.655 14 V HA 0.242 4.362 4.120 -0.000 0.000 0.300 14 V C 0.169 176.277 176.094 0.024 0.000 1.044 14 V CA -0.492 61.821 62.300 0.022 0.000 1.095 14 V CB 0.880 32.719 31.823 0.027 0.000 0.952 14 V HN 0.455 nan 8.190 nan 0.000 0.485 15 V N 6.006 125.936 119.914 0.026 0.000 2.498 15 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 15 V C 0.576 176.695 176.094 0.042 0.000 1.048 15 V CA -0.803 61.513 62.300 0.025 0.000 0.967 15 V CB 0.803 32.636 31.823 0.016 0.000 0.988 15 V HN 0.855 nan 8.190 nan 0.000 0.473 16 K N 3.304 123.733 120.400 0.048 0.000 2.138 16 K HA 0.235 4.555 4.320 -0.000 0.000 0.251 16 K C 0.854 177.522 176.600 0.113 0.000 1.015 16 K CA -0.437 55.902 56.287 0.085 0.000 0.917 16 K CB 0.926 33.473 32.500 0.079 0.000 1.021 16 K HN 0.514 nan 8.250 nan 0.000 0.485 17 F N 1.542 121.505 119.950 0.022 0.000 2.069 17 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 17 F C 2.051 177.883 175.800 0.053 0.000 1.113 17 F CA 1.732 59.753 58.000 0.036 0.000 1.214 17 F CB -0.020 38.988 39.000 0.014 0.000 0.978 17 F HN 0.355 nan 8.300 nan 0.000 0.474 18 M N 0.297 119.988 119.600 0.152 0.000 2.213 18 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 18 M C 1.637 177.919 176.300 -0.030 0.000 1.062 18 M CA 1.434 56.758 55.300 0.039 0.000 1.105 18 M CB -1.227 31.433 32.600 0.100 0.000 1.385 18 M HN 0.190 nan 8.290 nan 0.000 0.417 19 D N -0.202 120.187 120.400 -0.018 0.000 2.123 19 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 19 D C 2.230 178.499 176.300 -0.052 0.000 0.976 19 D CA 0.977 54.963 54.000 -0.023 0.000 0.831 19 D CB -0.184 40.613 40.800 -0.006 0.000 0.974 19 D HN 0.138 nan 8.370 nan 0.000 0.469 20 V N 0.581 120.444 119.914 -0.085 0.000 2.295 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 20 V C 2.196 178.212 176.094 -0.131 0.000 1.049 20 V CA 1.373 63.612 62.300 -0.101 0.000 1.024 20 V CB -0.665 31.095 31.823 -0.106 0.000 0.648 20 V HN 0.171 nan 8.190 nan 0.000 0.447 21 Y N 0.876 120.952 120.300 -0.373 0.000 2.097 21 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 21 Y C 2.754 178.561 175.900 -0.154 0.000 1.152 21 Y CA 2.196 60.094 58.100 -0.336 0.000 1.136 21 Y CB -0.238 37.891 38.460 -0.553 0.000 0.975 21 Y HN 0.257 nan 8.280 nan 0.000 0.498 22 Q N -0.426 119.411 119.800 0.063 0.000 2.124 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 22 Q C 2.243 178.194 176.000 -0.083 0.000 0.977 22 Q CA 1.623 57.438 55.803 0.020 0.000 0.850 22 Q CB -0.139 28.605 28.738 0.010 0.000 0.901 22 Q HN 0.491 nan 8.270 nan 0.000 0.429 23 R N 0.054 120.499 120.500 -0.091 0.000 2.193 23 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 23 R C 1.725 177.988 176.300 -0.062 0.000 1.055 23 R CA 1.230 57.262 56.100 -0.114 0.000 0.995 23 R CB 0.200 30.466 30.300 -0.056 0.000 0.893 23 R HN 0.121 nan 8.270 nan 0.000 0.459 24 S N -1.130 114.531 115.700 -0.065 0.000 2.601 24 S HA 0.110 4.580 4.470 -0.000 0.000 0.244 24 S C -0.355 174.209 174.600 -0.060 0.000 1.001 24 S CA -0.783 57.395 58.200 -0.037 0.000 0.984 24 S CB 0.003 63.157 63.200 -0.077 0.000 0.842 24 S HN 0.184 nan 8.310 nan 0.000 0.474 25 Y N 1.620 121.800 120.300 -0.200 0.000 2.320 25 Y HA 0.442 4.992 4.550 -0.000 0.000 0.324 25 Y C 0.621 176.533 175.900 0.019 0.000 1.190 25 Y CA -1.933 56.047 58.100 -0.199 0.000 1.215 25 Y CB 0.942 39.255 38.460 -0.245 0.000 1.221 25 Y HN 0.368 nan 8.280 nan 0.000 0.486 26 c N 9.418 127.599 118.600 -0.698 0.000 2.250 26 c HA 0.116 4.685 4.570 -0.000 0.000 0.405 26 c C -0.306 173.698 174.090 -0.142 0.000 1.516 26 c CA 0.422 56.492 56.329 -0.432 0.000 1.412 26 c CB -2.826 39.339 42.510 -0.574 0.000 2.534 26 c HN 0.917 nan 8.230 nan 0.000 0.621 27 H N 4.415 123.395 119.070 -0.151 0.000 3.008 27 H HA 0.666 5.222 4.556 -0.000 0.000 0.354 27 H C -3.367 171.939 175.328 -0.036 0.000 1.252 27 H CA -2.346 53.665 56.048 -0.062 0.000 1.117 27 H CB 0.817 30.572 29.762 -0.011 0.000 1.857 27 H HN 0.311 nan 8.280 nan 0.000 0.547 28 P HA 0.377 nan 4.420 nan 0.000 0.276 28 P C -0.451 176.668 177.300 -0.302 0.000 1.230 28 P CA -0.178 62.824 63.100 -0.162 0.000 0.776 28 P CB 1.069 32.761 31.700 -0.014 0.000 0.888 29 I N 0.250 120.655 120.570 -0.275 0.000 2.827 29 I HA 0.241 4.411 4.170 -0.000 0.000 0.298 29 I C -0.324 175.711 176.117 -0.138 0.000 1.235 29 I CA -1.235 59.925 61.300 -0.233 0.000 1.021 29 I CB 2.359 40.156 38.000 -0.337 0.000 1.259 29 I HN 0.226 nan 8.210 nan 0.000 0.427 30 E N 4.218 124.363 120.200 -0.093 0.000 2.383 30 E HA 0.126 4.476 4.350 -0.000 0.000 0.257 30 E C -1.188 175.353 176.600 -0.097 0.000 1.079 30 E CA 0.375 56.723 56.400 -0.087 0.000 0.934 30 E CB 0.471 30.134 29.700 -0.062 0.000 0.978 30 E HN 0.508 nan 8.360 nan 0.000 0.462 31 T N 4.798 119.281 114.554 -0.117 0.000 2.885 31 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 31 T C -0.238 174.382 174.700 -0.134 0.000 1.019 31 T CA -0.675 61.354 62.100 -0.118 0.000 1.010 31 T CB 0.838 69.631 68.868 -0.125 0.000 1.022 31 T HN 0.380 nan 8.240 nan 0.000 0.466 32 L N 2.974 124.126 121.223 -0.119 0.000 2.259 32 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 32 L C -0.542 176.242 176.870 -0.144 0.000 1.051 32 L CA -0.693 54.066 54.840 -0.134 0.000 0.824 32 L CB 0.855 42.852 42.059 -0.104 0.000 1.206 32 L HN 0.344 nan 8.230 nan 0.000 0.429 33 V N 2.261 122.056 119.914 -0.199 0.000 2.435 33 V HA 0.210 4.330 4.120 -0.000 0.000 0.290 33 V C 0.085 176.054 176.094 -0.209 0.000 1.030 33 V CA -0.773 61.407 62.300 -0.200 0.000 0.881 33 V CB 1.841 33.512 31.823 -0.255 0.000 0.983 33 V HN 0.573 nan 8.190 nan 0.000 0.445 34 D N 2.969 123.294 120.400 -0.127 0.000 2.390 34 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 34 D C 1.121 177.361 176.300 -0.100 0.000 1.144 34 D CA 0.155 54.105 54.000 -0.083 0.000 0.880 34 D CB 1.285 42.089 40.800 0.008 0.000 1.182 34 D HN 0.450 nan 8.370 nan 0.000 0.451 35 I N 3.430 123.921 120.570 -0.132 0.000 2.286 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 35 I C 2.027 178.156 176.117 0.019 0.000 1.115 35 I CA 0.437 61.628 61.300 -0.182 0.000 1.392 35 I CB -0.169 37.602 38.000 -0.381 0.000 1.065 35 I HN 0.418 nan 8.210 nan 0.000 0.418 36 F N 1.451 121.401 119.950 -0.000 0.000 2.126 36 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 36 F C 2.716 178.545 175.800 0.048 0.000 1.096 36 F CA 1.732 59.791 58.000 0.097 0.000 1.255 36 F CB -0.993 38.082 39.000 0.125 0.000 0.997 36 F HN 0.185 nan 8.300 nan 0.000 0.479 37 Q N -0.207 119.699 119.800 0.176 0.000 2.135 37 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 37 Q C 2.022 178.045 176.000 0.039 0.000 0.981 37 Q CA 1.685 57.526 55.803 0.063 0.000 0.856 37 Q CB 0.033 28.786 28.738 0.025 0.000 0.902 37 Q HN 0.309 nan 8.270 nan 0.000 0.425 38 E N -0.496 119.707 120.200 0.005 0.000 2.076 38 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 38 E C -0.104 176.569 176.600 0.122 0.000 0.979 38 E CA 0.765 57.146 56.400 -0.032 0.000 0.807 38 E CB 0.248 29.840 29.700 -0.180 0.000 0.761 38 E HN 0.304 nan 8.360 nan 0.000 0.454 39 Y N 0.952 121.290 120.300 0.064 0.000 2.842 39 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 39 Y C -1.687 174.259 175.900 0.077 0.000 1.019 39 Y CA -3.471 54.652 58.100 0.040 0.000 1.258 39 Y CB 0.933 39.392 38.460 -0.003 0.000 1.106 39 Y HN -0.000 nan 8.280 nan 0.000 0.545 40 P HA 0.020 nan 4.420 nan 0.000 0.240 40 P C 0.292 177.563 177.300 -0.048 0.000 1.190 40 P CA 0.778 63.856 63.100 -0.037 0.000 0.781 40 P CB 0.693 32.355 31.700 -0.063 0.000 0.931 41 D N 0.146 120.554 120.400 0.013 0.000 2.277 41 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 41 D C 0.557 176.867 176.300 0.016 0.000 0.962 41 D CA 0.742 54.737 54.000 -0.009 0.000 0.865 41 D CB -0.139 40.643 40.800 -0.029 0.000 0.939 41 D HN 0.265 nan 8.370 nan 0.000 0.510 42 E N 1.259 121.507 120.200 0.079 0.000 1.861 42 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 42 E C 1.114 177.880 176.600 0.277 0.000 1.137 42 E CA -0.072 56.381 56.400 0.088 0.000 0.944 42 E CB 0.742 30.506 29.700 0.107 0.000 1.092 42 E HN 0.378 nan 8.360 nan 0.000 0.420 43 I N -0.085 120.609 120.570 0.207 0.000 3.790 43 I HA -0.080 4.090 4.170 -0.000 0.000 0.305 43 I C 1.883 178.167 176.117 0.279 0.000 1.253 43 I CA -0.062 61.420 61.300 0.304 0.000 1.355 43 I CB -0.258 37.818 38.000 0.126 0.000 1.137 43 I HN 0.175 nan 8.210 nan 0.000 0.435 44 E N 2.358 122.706 120.200 0.247 0.000 2.187 44 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 44 E C 0.261 177.011 176.600 0.250 0.000 1.004 44 E CA 1.282 57.839 56.400 0.262 0.000 0.813 44 E CB -0.687 29.202 29.700 0.315 0.000 0.736 44 E HN 0.557 nan 8.360 nan 0.000 0.468 45 Y N 0.340 120.568 120.300 -0.119 0.000 2.335 45 Y HA 0.396 4.946 4.550 -0.000 0.000 0.323 45 Y C 0.902 176.474 175.900 -0.546 0.000 1.224 45 Y CA -1.101 56.780 58.100 -0.365 0.000 1.241 45 Y CB 1.098 39.185 38.460 -0.622 0.000 1.235 45 Y HN -0.182 nan 8.280 nan 0.000 0.492 46 I N 3.018 123.364 120.570 -0.373 0.000 2.378 46 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 46 I C -1.122 174.759 176.117 -0.394 0.000 0.992 46 I CA -0.619 60.451 61.300 -0.383 0.000 1.154 46 I CB 1.128 39.013 38.000 -0.192 0.000 1.315 46 I HN 0.399 nan 8.210 nan 0.000 0.448 47 F N 5.317 125.229 119.950 -0.065 0.000 2.420 47 F HA 0.444 4.971 4.527 -0.000 0.000 0.342 47 F C 0.440 176.213 175.800 -0.045 0.000 1.113 47 F CA -0.633 57.351 58.000 -0.026 0.000 1.059 47 F CB 1.131 40.114 39.000 -0.028 0.000 1.128 47 F HN 0.246 nan 8.300 nan 0.000 0.475 48 K N 5.366 125.866 120.400 0.166 0.000 2.463 48 K HA 0.407 4.726 4.320 -0.000 0.000 0.255 48 K C -2.747 173.898 176.600 0.074 0.000 0.942 48 K CA -2.072 54.262 56.287 0.078 0.000 0.814 48 K CB 1.890 34.411 32.500 0.035 0.000 1.122 48 K HN 0.241 nan 8.250 nan 0.000 0.425 49 P HA -0.008 nan 4.420 nan 0.000 0.272 49 P C 0.361 177.677 177.300 0.026 0.000 1.230 49 P CA -0.131 62.977 63.100 0.013 0.000 0.788 49 P CB 1.106 32.793 31.700 -0.022 0.000 0.949 50 S N -0.024 115.680 115.700 0.006 0.000 2.522 50 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 50 S C 0.977 175.544 174.600 -0.056 0.000 0.986 50 S CA 0.237 58.440 58.200 0.005 0.000 0.929 50 S CB -1.142 62.044 63.200 -0.022 0.000 0.769 50 S HN 0.735 nan 8.310 nan 0.000 0.529 51 C N 0.077 119.321 119.300 -0.093 0.000 3.080 51 C HA 0.962 5.422 4.460 -0.000 0.000 0.307 51 C C -0.561 174.300 174.990 -0.215 0.000 1.311 51 C CA -0.582 58.339 59.018 -0.161 0.000 1.533 51 C CB 1.208 28.875 27.740 -0.122 0.000 1.970 51 C HN 0.640 nan 8.230 nan 0.000 0.467 52 V N -2.691 117.030 119.914 -0.322 0.000 3.007 52 V HA 0.892 5.012 4.120 -0.000 0.000 0.311 52 V C -3.026 172.881 176.094 -0.311 0.000 1.120 52 V CA -1.893 60.190 62.300 -0.363 0.000 0.980 52 V CB 1.932 33.364 31.823 -0.652 0.000 1.033 52 V HN 0.900 nan 8.190 nan 0.000 0.429 53 P HA 0.560 nan 4.420 nan 0.000 0.291 53 P C -1.073 176.114 177.300 -0.189 0.000 1.340 53 P CA -0.121 62.871 63.100 -0.179 0.000 0.799 53 P CB 1.031 32.659 31.700 -0.120 0.000 0.917 54 L N 3.315 124.417 121.223 -0.201 0.000 2.323 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.265 54 L C 0.576 177.350 176.870 -0.160 0.000 1.012 54 L CA -1.256 53.471 54.840 -0.188 0.000 0.820 54 L CB 1.776 43.690 42.059 -0.242 0.000 1.334 54 L HN 0.131 nan 8.230 nan 0.000 0.427 55 M N 2.551 122.067 119.600 -0.141 0.000 2.120 55 M HA 0.412 4.892 4.480 -0.000 0.000 0.354 55 M C -0.532 175.653 176.300 -0.192 0.000 1.287 55 M CA -0.058 55.167 55.300 -0.125 0.000 1.103 55 M CB 0.514 33.074 32.600 -0.067 0.000 1.623 55 M HN 0.418 nan 8.290 nan 0.000 0.471 56 R N 1.280 121.677 120.500 -0.171 0.000 2.771 56 R HA 0.443 4.783 4.340 -0.000 0.000 0.274 56 R C -1.250 175.058 176.300 0.014 0.000 0.987 56 R CA -0.606 55.394 56.100 -0.167 0.000 0.908 56 R CB 1.831 32.001 30.300 -0.216 0.000 1.213 56 R HN 0.680 nan 8.270 nan 0.000 0.468 57 c N 2.123 120.877 118.600 0.256 0.000 2.619 57 c HA 0.494 5.064 4.570 -0.000 0.000 0.389 57 c C 1.208 175.275 174.090 -0.039 0.000 1.314 57 c CA 0.027 56.387 56.329 0.053 0.000 1.678 57 c CB -0.740 41.776 42.510 0.011 0.000 2.398 57 c HN 0.784 nan 8.230 nan 0.000 0.582 58 G N 1.776 110.500 108.800 -0.126 0.000 3.175 58 G HA2 0.840 4.800 3.960 -0.000 0.000 0.255 58 G HA3 0.840 4.800 3.960 -0.000 0.000 0.255 58 G C -0.169 174.649 174.900 -0.137 0.000 1.352 58 G CA 0.167 45.193 45.100 -0.123 0.000 1.037 58 G HN 1.469 nan 8.290 nan 0.000 0.556 59 G N -2.417 106.322 108.800 -0.102 0.000 2.756 59 G HA2 0.299 4.259 3.960 -0.000 0.000 0.678 59 G HA3 0.299 4.259 3.960 -0.000 0.000 0.678 59 G C 0.018 174.848 174.900 -0.117 0.000 1.349 59 G CA -0.156 44.894 45.100 -0.084 0.000 0.847 59 G HN 2.080 nan 8.290 nan 0.000 0.548 60 C N -1.532 117.693 119.300 -0.125 0.000 2.435 60 C HA 0.740 5.200 4.460 -0.000 0.000 0.333 60 C C 1.538 176.430 174.990 -0.163 0.000 1.202 60 C CA -0.220 58.728 59.018 -0.117 0.000 1.830 60 C CB 0.889 28.587 27.740 -0.070 0.000 2.326 60 C HN 1.108 nan 8.230 nan 0.000 0.507 61 c N 1.453 119.984 118.600 -0.114 0.000 2.696 61 c HA 0.198 4.767 4.570 -0.000 0.000 0.264 61 c C 0.693 174.839 174.090 0.092 0.000 1.288 61 c CA 0.026 56.321 56.329 -0.056 0.000 1.717 61 c CB -2.010 40.467 42.510 -0.055 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.170 120.903 118.700 0.054 0.000 2.746 62 N HA -0.142 4.597 4.740 -0.000 0.000 0.250 62 N C -0.924 174.642 175.510 0.094 0.000 1.055 62 N CA 1.519 54.625 53.050 0.093 0.000 0.699 62 N CB -1.146 37.439 38.487 0.164 0.000 0.919 62 N HN 0.747 nan 8.380 nan 0.000 0.548 63 D N -0.712 119.723 120.400 0.059 0.000 2.625 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 63 D C 0.277 176.594 176.300 0.029 0.000 1.230 63 D CA -0.340 53.690 54.000 0.050 0.000 0.784 63 D CB 0.837 41.671 40.800 0.057 0.000 1.936 63 D HN -0.120 nan 8.370 nan 0.000 0.522 64 E N 1.734 121.949 120.200 0.025 0.000 2.268 64 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 64 E C 1.551 178.158 176.600 0.012 0.000 0.995 64 E CA 0.726 57.136 56.400 0.016 0.000 0.836 64 E CB 0.178 29.887 29.700 0.016 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 G N 0.258 109.067 108.800 0.015 0.000 3.181 65 G HA2 0.223 4.183 3.960 -0.000 0.000 0.219 65 G HA3 0.223 4.183 3.960 -0.000 0.000 0.219 65 G C 0.454 175.360 174.900 0.010 0.000 1.182 65 G CA -0.086 45.021 45.100 0.012 0.000 0.791 65 G HN -0.013 nan 8.290 nan 0.000 0.537 66 L N 0.091 121.318 121.223 0.008 0.000 2.388 66 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 66 L C -0.638 176.224 176.870 -0.015 0.000 0.998 66 L CA -1.089 53.752 54.840 0.001 0.000 0.817 66 L CB 2.551 44.618 42.059 0.012 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.422 120.606 120.200 -0.026 0.000 2.312 67 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 67 E C -1.374 175.187 176.600 -0.065 0.000 0.894 67 E CA -0.884 55.491 56.400 -0.042 0.000 0.773 67 E CB 2.215 31.894 29.700 -0.034 0.000 1.241 67 E HN 0.494 nan 8.360 nan 0.000 0.432 68 c N 3.147 121.696 118.600 -0.086 0.000 2.303 68 c HA 0.627 5.197 4.570 -0.000 0.000 0.341 68 c C -0.005 174.026 174.090 -0.099 0.000 1.244 68 c CA -0.030 56.230 56.329 -0.115 0.000 1.765 68 c CB -1.236 41.185 42.510 -0.148 0.000 2.379 68 c HN 0.524 nan 8.230 nan 0.000 0.530 69 V N 4.845 124.695 119.914 -0.107 0.000 3.040 69 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 69 V C -2.683 173.305 176.094 -0.176 0.000 1.115 69 V CA -2.014 60.209 62.300 -0.128 0.000 0.998 69 V CB 1.881 33.646 31.823 -0.096 0.000 1.042 69 V HN 0.708 nan 8.190 nan 0.000 0.433 70 P HA 0.411 nan 4.420 nan 0.000 0.279 70 P C 0.020 177.206 177.300 -0.189 0.000 1.252 70 P CA 0.252 63.148 63.100 -0.340 0.000 0.811 70 P CB 1.905 33.141 31.700 -0.773 0.000 1.035 71 T N -2.537 111.940 114.554 -0.128 0.000 3.174 71 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 71 T C 0.356 175.027 174.700 -0.048 0.000 0.984 71 T CA 0.092 62.150 62.100 -0.070 0.000 1.113 71 T CB -0.438 68.406 68.868 -0.041 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.699 121.879 120.200 -0.033 0.000 2.081 72 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 72 E C -0.983 175.626 176.600 0.015 0.000 0.986 72 E CA -0.310 56.087 56.400 -0.005 0.000 0.796 72 E CB 0.774 30.478 29.700 0.008 0.000 1.085 72 E HN 0.484 nan 8.360 nan 0.000 0.398 73 E N 1.890 122.108 120.200 0.030 0.000 2.222 73 E HA 0.426 4.775 4.350 -0.000 0.000 0.267 73 E C -0.674 175.964 176.600 0.063 0.000 0.963 73 E CA -0.647 55.802 56.400 0.081 0.000 0.837 73 E CB 1.869 31.622 29.700 0.088 0.000 1.183 73 E HN 0.546 nan 8.360 nan 0.000 0.403 74 S N 1.515 117.258 115.700 0.072 0.000 2.705 74 S HA 0.508 4.978 4.470 -0.000 0.000 0.280 74 S C -1.049 173.579 174.600 0.046 0.000 1.174 74 S CA -1.076 57.152 58.200 0.048 0.000 0.823 74 S CB 1.412 64.635 63.200 0.038 0.000 1.162 74 S HN 0.386 nan 8.310 nan 0.000 0.487 75 N N 0.231 118.953 118.700 0.036 0.000 2.269 75 N HA 0.628 5.368 4.740 -0.000 0.000 0.304 75 N C -1.533 173.998 175.510 0.036 0.000 1.072 75 N CA -0.415 52.657 53.050 0.036 0.000 0.802 75 N CB 1.933 40.435 38.487 0.025 0.000 1.348 75 N HN 0.789 nan 8.380 nan 0.000 0.484 76 I N 0.295 120.897 120.570 0.053 0.000 2.647 76 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 76 I C -0.790 175.373 176.117 0.076 0.000 1.078 76 I CA -0.321 61.014 61.300 0.059 0.000 1.048 76 I CB 1.852 39.888 38.000 0.059 0.000 1.239 76 I HN 0.283 nan 8.210 nan 0.000 0.421 77 T N 8.031 122.617 114.554 0.053 0.000 2.797 77 T HA 0.598 4.948 4.350 -0.000 0.000 0.279 77 T C -0.502 174.239 174.700 0.069 0.000 0.991 77 T CA -0.490 61.631 62.100 0.035 0.000 0.979 77 T CB 1.242 70.112 68.868 0.003 0.000 0.943 77 T HN 0.442 nan 8.240 nan 0.000 0.444 78 M N 2.346 122.007 119.600 0.101 0.000 2.464 78 M HA 0.363 4.843 4.480 -0.000 0.000 0.308 78 M C -0.318 176.033 176.300 0.085 0.000 1.127 78 M CA -0.842 54.529 55.300 0.119 0.000 0.913 78 M CB 2.535 35.264 32.600 0.216 0.000 1.689 78 M HN 0.411 nan 8.290 nan 0.000 0.445 79 Q N 3.149 122.984 119.800 0.059 0.000 2.286 79 Q HA 0.384 4.723 4.340 -0.000 0.000 0.267 79 Q C -0.968 175.068 176.000 0.060 0.000 1.028 79 Q CA 0.273 56.104 55.803 0.046 0.000 0.901 79 Q CB 0.907 29.664 28.738 0.033 0.000 1.183 79 Q HN 0.414 nan 8.270 nan 0.000 0.392 80 I N 3.230 123.839 120.570 0.065 0.000 2.498 80 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 80 I C -0.157 176.007 176.117 0.078 0.000 1.032 80 I CA -1.124 60.231 61.300 0.091 0.000 1.073 80 I CB 1.577 39.658 38.000 0.135 0.000 1.251 80 I HN 0.639 nan 8.210 nan 0.000 0.426 81 M N 7.432 127.080 119.600 0.080 0.000 2.188 81 M HA 0.265 4.745 4.480 -0.000 0.000 0.354 81 M C -0.534 175.830 176.300 0.107 0.000 1.342 81 M CA 0.602 55.934 55.300 0.054 0.000 1.117 81 M CB -0.040 32.586 32.600 0.044 0.000 1.670 81 M HN 0.409 nan 8.290 nan 0.000 0.466 82 R N 6.658 127.172 120.500 0.022 0.000 2.358 82 R HA 0.536 4.876 4.340 -0.000 0.000 0.309 82 R C -1.084 175.189 176.300 -0.045 0.000 1.026 82 R CA -0.491 55.646 56.100 0.062 0.000 0.909 82 R CB 0.371 30.796 30.300 0.208 0.000 1.153 82 R HN 0.727 nan 8.270 nan 0.000 0.515 83 I N 2.297 122.805 120.570 -0.102 0.000 2.428 83 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 83 I C 0.335 176.314 176.117 -0.230 0.000 1.019 83 I CA -0.331 60.896 61.300 -0.122 0.000 1.351 83 I CB 1.150 39.090 38.000 -0.101 0.000 1.412 83 I HN 0.380 nan 8.210 nan 0.000 0.513 84 K N 8.089 128.354 120.400 -0.225 0.000 2.579 84 K HA 0.388 4.708 4.320 -0.000 0.000 0.225 84 K C -2.537 173.977 176.600 -0.143 0.000 0.992 84 K CA -1.771 54.363 56.287 -0.255 0.000 1.018 84 K CB 1.123 33.402 32.500 -0.369 0.000 1.249 84 K HN 0.177 nan 8.250 nan 0.000 0.489 85 P HA -0.114 nan 4.420 nan 0.000 0.263 85 P C -0.745 176.534 177.300 -0.035 0.000 1.175 85 P CA 0.700 63.724 63.100 -0.126 0.000 0.761 85 P CB 0.227 31.886 31.700 -0.068 0.000 0.794 86 H N -0.325 118.717 119.070 -0.047 0.000 2.899 86 H HA -0.200 4.356 4.556 -0.000 0.000 0.282 86 H C 0.642 175.941 175.328 -0.048 0.000 1.198 86 H CA 1.413 57.438 56.048 -0.040 0.000 1.140 86 H CB -1.567 28.177 29.762 -0.030 0.000 1.317 86 H HN 0.589 nan 8.280 nan 0.000 0.375 87 Q N -0.827 118.970 119.800 -0.004 0.000 1.914 87 Q HA 0.459 4.799 4.340 -0.000 0.000 0.153 87 Q C 0.643 176.600 176.000 -0.072 0.000 0.517 87 Q CA 0.473 56.254 55.803 -0.035 0.000 0.790 87 Q CB 1.889 30.593 28.738 -0.056 0.000 0.992 87 Q HN 0.379 nan 8.270 nan 0.000 0.318 88 G N 0.260 108.996 108.800 -0.106 0.000 2.466 88 G HA2 0.430 4.390 3.960 -0.000 0.000 0.291 88 G HA3 0.430 4.390 3.960 -0.000 0.000 0.291 88 G C -2.036 172.812 174.900 -0.087 0.000 1.460 88 G CA -0.715 44.323 45.100 -0.103 0.000 0.791 88 G HN 0.228 nan 8.290 nan 0.000 0.505 89 Q N -0.554 119.234 119.800 -0.020 0.000 2.399 89 Q HA 0.837 5.177 4.340 -0.000 0.000 0.276 89 Q C -1.033 175.110 176.000 0.238 0.000 1.098 89 Q CA -1.209 54.654 55.803 0.099 0.000 0.827 89 Q CB 2.923 31.682 28.738 0.034 0.000 1.386 89 Q HN 0.922 nan 8.270 nan 0.000 0.443 90 H N -1.029 118.029 119.070 -0.020 0.000 3.024 90 H HA 0.335 4.891 4.556 -0.000 0.000 0.324 90 H C -1.437 173.918 175.328 0.046 0.000 1.347 90 H CA -1.229 54.826 56.048 0.011 0.000 1.182 90 H CB 0.356 30.125 29.762 0.012 0.000 1.889 90 H HN 0.597 nan 8.280 nan 0.000 0.528 91 I N 2.185 122.778 120.570 0.038 0.000 2.308 91 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 91 I C 1.109 177.200 176.117 -0.044 0.000 1.078 91 I CA 0.380 61.671 61.300 -0.015 0.000 1.292 91 I CB 0.183 38.199 38.000 0.026 0.000 1.423 91 I HN 0.741 nan 8.210 nan 0.000 0.493 92 G N 5.509 114.246 108.800 -0.106 0.000 2.400 92 G HA2 0.482 4.442 3.960 -0.000 0.000 0.333 92 G HA3 0.482 4.442 3.960 -0.000 0.000 0.333 92 G C -0.520 174.380 174.900 0.000 0.000 1.143 92 G CA -0.510 44.558 45.100 -0.052 0.000 0.914 92 G HN 0.575 nan 8.290 nan 0.000 0.480 93 E N 1.222 121.427 120.200 0.008 0.000 2.152 93 E HA 0.248 4.598 4.350 -0.000 0.000 0.285 93 E C -0.189 176.391 176.600 -0.034 0.000 1.043 93 E CA 0.184 56.583 56.400 -0.001 0.000 0.839 93 E CB 1.177 30.879 29.700 0.002 0.000 1.069 93 E HN 0.310 nan 8.360 nan 0.000 0.399 94 M N 2.108 121.663 119.600 -0.074 0.000 2.227 94 M HA 0.214 4.694 4.480 -0.000 0.000 0.335 94 M C -0.116 175.922 176.300 -0.437 0.000 1.053 94 M CA -0.604 54.559 55.300 -0.228 0.000 0.973 94 M CB 2.059 34.487 32.600 -0.287 0.000 1.623 94 M HN 0.303 nan 8.290 nan 0.000 0.434 95 S N 2.703 118.170 115.700 -0.388 0.000 2.562 95 S HA 0.731 5.201 4.470 -0.000 0.000 0.275 95 S C -1.166 173.061 174.600 -0.623 0.000 1.281 95 S CA -0.292 57.714 58.200 -0.322 0.000 1.045 95 S CB 0.426 63.558 63.200 -0.114 0.000 0.962 95 S HN 0.447 nan 8.310 nan 0.000 0.503 96 F N 2.307 122.235 119.950 -0.036 0.000 2.588 96 F HA 0.501 5.027 4.527 -0.000 0.000 0.310 96 F C -0.338 175.419 175.800 -0.072 0.000 1.082 96 F CA -1.050 56.887 58.000 -0.107 0.000 0.929 96 F CB 1.545 40.443 39.000 -0.171 0.000 1.254 96 F HN 0.473 nan 8.300 nan 0.000 0.455 97 L N 2.951 124.247 121.223 0.122 0.000 2.367 97 L HA 0.384 4.723 4.340 -0.000 0.000 0.275 97 L C -0.483 176.368 176.870 -0.032 0.000 1.129 97 L CA 0.412 55.281 54.840 0.050 0.000 0.839 97 L CB 0.489 42.579 42.059 0.051 0.000 1.133 97 L HN 0.618 nan 8.230 nan 0.000 0.453 98 Q N 3.115 122.904 119.800 -0.018 0.000 2.416 98 Q HA 0.435 4.775 4.340 -0.000 0.000 0.279 98 Q C -1.368 174.653 176.000 0.037 0.000 1.101 98 Q CA -0.843 54.910 55.803 -0.084 0.000 0.830 98 Q CB 2.092 30.813 28.738 -0.028 0.000 1.402 98 Q HN 0.681 nan 8.270 nan 0.000 0.445 99 H N 0.633 119.689 119.070 -0.023 0.000 2.481 99 H HA 0.290 4.846 4.556 -0.000 0.000 0.333 99 H C -0.031 175.284 175.328 -0.022 0.000 1.066 99 H CA -0.783 55.250 56.048 -0.025 0.000 1.209 99 H CB 1.272 31.009 29.762 -0.042 0.000 1.445 99 H HN 0.504 nan 8.280 nan 0.000 0.488 100 N N 1.519 120.285 118.700 0.110 0.000 2.414 100 N HA 0.056 4.796 4.740 -0.000 0.000 0.177 100 N C -0.264 175.273 175.510 0.044 0.000 1.062 100 N CA 0.589 53.675 53.050 0.059 0.000 0.890 100 N CB 0.857 39.370 38.487 0.044 0.000 1.070 100 N HN 0.488 nan 8.380 nan 0.000 0.454 101 K N -0.094 120.323 120.400 0.029 0.000 2.525 101 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 101 K C -1.527 175.059 176.600 -0.023 0.000 0.934 101 K CA -0.472 55.823 56.287 0.014 0.000 0.802 101 K CB 2.051 34.559 32.500 0.013 0.000 1.295 101 K HN -0.081 nan 8.250 nan 0.000 0.433 102 c N 1.351 119.939 118.600 -0.020 0.000 2.562 102 c HA 0.636 5.206 4.570 -0.000 0.000 0.332 102 c C -0.468 173.594 174.090 -0.048 0.000 1.201 102 c CA -0.712 55.580 56.329 -0.062 0.000 1.803 102 c CB 1.399 43.864 42.510 -0.075 0.000 2.328 102 c HN 0.842 nan 8.230 nan 0.000 0.500 103 E N -0.456 119.702 120.200 -0.070 0.000 2.390 103 E HA 0.410 4.760 4.350 -0.000 0.000 0.277 103 E C -1.585 174.974 176.600 -0.069 0.000 0.939 103 E CA -0.444 55.930 56.400 -0.045 0.000 0.769 103 E CB 1.770 31.459 29.700 -0.019 0.000 1.251 103 E HN 0.763 nan 8.360 nan 0.000 0.450 104 c N 2.989 121.560 118.600 -0.048 0.000 2.415 104 c HA 0.542 5.112 4.570 -0.000 0.000 0.369 104 c C 0.097 174.179 174.090 -0.014 0.000 1.279 104 c CA -0.419 55.882 56.329 -0.047 0.000 1.886 104 c CB -0.571 41.930 42.510 -0.015 0.000 2.468 104 c HN 0.447 nan 8.230 nan 0.000 0.553 105 R N 2.620 123.107 120.500 -0.023 0.000 2.836 105 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 105 R C -2.995 173.299 176.300 -0.010 0.000 1.010 105 R CA -1.690 54.401 56.100 -0.014 0.000 0.930 105 R CB 1.666 31.952 30.300 -0.024 0.000 1.218 105 R HN 0.315 nan 8.270 nan 0.000 0.473 106 P HA 0.218 nan 4.420 nan 0.000 0.278 106 P C -0.416 176.880 177.300 -0.007 0.000 1.238 106 P CA -0.333 62.766 63.100 -0.002 0.000 0.794 106 P CB 0.778 32.478 31.700 0.002 0.000 0.955 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543