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 3ofa_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 V N 2.285 122.201 119.914 0.004 0.000 2.686 2 V HA 0.818 4.938 4.120 0.000 0.000 0.295 2 V C -0.026 176.039 176.094 -0.047 0.000 1.055 2 V CA 0.316 62.592 62.300 -0.041 0.000 1.050 2 V CB 1.071 32.857 31.823 -0.061 0.000 0.984 2 V HN 0.877 nan 8.190 nan 0.000 0.482 3 T N 5.428 119.935 114.554 -0.077 0.000 2.900 3 T HA 0.634 4.984 4.350 0.000 0.000 0.295 3 T C -0.360 174.283 174.700 -0.094 0.000 1.044 3 T CA -0.361 61.702 62.100 -0.061 0.000 0.995 3 T CB 1.557 70.404 68.868 -0.035 0.000 1.072 3 T HN 0.665 nan 8.240 nan 0.000 0.473 4 I N 4.156 124.679 120.570 -0.078 0.000 2.337 4 I HA 0.451 4.621 4.170 0.000 0.000 0.285 4 I C 0.504 176.583 176.117 -0.063 0.000 1.041 4 I CA -0.658 60.589 61.300 -0.089 0.000 1.199 4 I CB 0.391 38.345 38.000 -0.076 0.000 1.370 4 I HN 0.532 nan 8.210 nan 0.000 0.470 5 R N 4.552 125.021 120.500 -0.052 0.000 3.045 5 R HA 0.751 5.091 4.340 0.000 0.000 0.245 5 R C -1.507 174.794 176.300 0.001 0.000 1.333 5 R CA -1.100 54.985 56.100 -0.024 0.000 1.036 5 R CB 1.092 31.390 30.300 -0.003 0.000 1.340 5 R HN 0.112 nan 8.270 nan 0.000 0.488 6 L N 1.291 122.543 121.223 0.049 0.000 2.265 6 L HA 0.519 4.860 4.340 0.000 0.000 0.289 6 L C -0.491 176.510 176.870 0.219 0.000 1.033 6 L CA -0.555 54.370 54.840 0.141 0.000 0.814 6 L CB 1.142 43.293 42.059 0.153 0.000 1.203 6 L HN 0.869 nan 8.230 nan 0.000 0.423 7 A N 5.253 128.195 122.820 0.204 0.000 2.289 7 A HA 0.517 4.837 4.320 0.000 0.000 0.298 7 A C 0.251 178.032 177.584 0.329 0.000 1.208 7 A CA -0.593 51.596 52.037 0.253 0.000 0.845 7 A CB 0.229 19.383 19.000 0.257 0.000 1.125 7 A HN 0.682 nan 8.150 nan 0.000 0.517 8 R N 2.090 122.699 120.500 0.182 0.000 2.298 8 R HA 0.284 4.624 4.340 0.000 0.000 0.310 8 R C -0.484 175.822 176.300 0.010 0.000 1.068 8 R CA -0.080 55.977 56.100 -0.071 0.000 0.957 8 R CB 0.144 30.317 30.300 -0.211 0.000 1.003 8 R HN 0.976 nan 8.270 nan 0.000 0.454 9 H N 2.320 121.339 119.070 -0.084 0.000 3.540 9 H HA 0.065 4.621 4.556 0.000 0.000 0.259 9 H C 1.321 176.639 175.328 -0.017 0.000 1.197 9 H CA 0.352 56.400 56.048 0.001 0.000 1.136 9 H CB 1.371 31.190 29.762 0.095 0.000 1.605 9 H HN 0.884 nan 8.280 nan 0.000 0.657 10 G N 2.271 111.102 108.800 0.052 0.000 2.941 10 G HA2 0.064 4.024 3.960 0.000 0.000 0.206 10 G HA3 0.064 4.024 3.960 0.000 0.000 0.206 10 G C 0.171 175.052 174.900 -0.032 0.000 1.403 10 G CA 1.212 46.326 45.100 0.024 0.000 0.805 10 G HN 0.545 nan 8.290 nan 0.000 0.689 11 A N -2.583 120.206 122.820 -0.051 0.000 2.089 11 A HA 0.418 4.738 4.320 0.000 0.000 0.272 11 A C -0.026 177.532 177.584 -0.044 0.000 0.835 11 A CA 0.251 52.258 52.037 -0.050 0.000 0.618 11 A CB -0.583 18.386 19.000 -0.051 0.000 1.006 11 A HN 0.895 nan 8.150 nan 0.000 0.335 12 K N 1.471 121.847 120.400 -0.039 0.000 2.427 12 K HA -0.059 4.261 4.320 0.000 0.000 0.262 12 K C 0.798 177.383 176.600 -0.024 0.000 1.094 12 K CA 1.667 57.935 56.287 -0.031 0.000 1.184 12 K CB -0.035 32.450 32.500 -0.025 0.000 0.796 12 K HN 0.742 nan 8.250 nan 0.000 0.491 13 K N 1.492 121.880 120.400 -0.020 0.000 3.578 13 K HA -0.221 4.099 4.320 0.000 0.000 0.270 13 K C -0.313 176.282 176.600 -0.010 0.000 1.003 13 K CA 1.673 57.953 56.287 -0.010 0.000 1.128 13 K CB -0.845 31.651 32.500 -0.008 0.000 1.341 13 K HN 0.771 nan 8.250 nan 0.000 0.499 14 R N 1.490 121.980 120.500 -0.018 0.000 2.664 14 R HA 0.213 4.553 4.340 0.000 0.000 0.281 14 R C -2.264 174.025 176.300 -0.018 0.000 1.383 14 R CA -1.535 54.557 56.100 -0.012 0.000 1.563 14 R CB 1.400 31.693 30.300 -0.012 0.000 1.131 14 R HN 0.050 nan 8.270 nan 0.000 0.599 15 P HA -0.053 nan 4.420 nan 0.000 0.273 15 P C -0.561 176.731 177.300 -0.014 0.000 1.258 15 P CA 0.154 63.180 63.100 -0.123 0.000 0.802 15 P CB 0.618 32.214 31.700 -0.173 0.000 1.040 16 F N -0.676 119.077 119.950 -0.329 0.000 3.818 16 F HA 0.239 4.766 4.527 0.000 0.000 0.399 16 F C -1.431 174.286 175.800 -0.138 0.000 0.970 16 F CA -0.672 57.226 58.000 -0.171 0.000 1.634 16 F CB -0.461 38.470 39.000 -0.114 0.000 2.295 16 F HN 0.048 nan 8.300 nan 0.000 0.852 17 Y N 2.427 122.559 120.300 -0.281 0.000 2.357 17 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 17 Y C 0.498 176.290 175.900 -0.179 0.000 1.260 17 Y CA -0.089 57.957 58.100 -0.090 0.000 1.425 17 Y CB 0.603 39.082 38.460 0.032 0.000 1.326 17 Y HN 0.549 nan 8.280 nan 0.000 0.580 18 Q N 1.373 121.237 119.800 0.107 0.000 2.397 18 Q HA 0.411 4.751 4.340 0.000 0.000 0.260 18 Q C -1.528 174.469 176.000 -0.005 0.000 1.002 18 Q CA -0.650 55.157 55.803 0.006 0.000 0.716 18 Q CB 1.460 30.097 28.738 -0.169 0.000 1.258 18 Q HN 0.645 nan 8.270 nan 0.000 0.477 19 V N 4.554 124.471 119.914 0.005 0.000 2.529 19 V HA 0.630 4.750 4.120 0.000 0.000 0.292 19 V C -0.857 175.172 176.094 -0.109 0.000 1.028 19 V CA 0.333 62.609 62.300 -0.039 0.000 1.074 19 V CB 0.896 32.685 31.823 -0.056 0.000 0.958 19 V HN 0.621 nan 8.190 nan 0.000 0.481 20 V N 6.468 126.307 119.914 -0.125 0.000 3.087 20 V HA 0.635 4.755 4.120 0.000 0.000 0.306 20 V C -0.645 175.357 176.094 -0.153 0.000 1.187 20 V CA -0.409 61.775 62.300 -0.193 0.000 0.999 20 V CB 2.729 34.345 31.823 -0.345 0.000 1.049 20 V HN 0.897 nan 8.190 nan 0.000 0.431 21 V N 4.806 124.597 119.914 -0.204 0.000 2.481 21 V HA 1.004 5.124 4.120 0.000 0.000 0.286 21 V C 0.430 176.395 176.094 -0.214 0.000 1.042 21 V CA 0.499 62.620 62.300 -0.299 0.000 0.928 21 V CB 0.752 32.182 31.823 -0.655 0.000 0.986 21 V HN 1.466 nan 8.190 nan 0.000 0.462 22 A N 2.911 125.624 122.820 -0.178 0.000 2.511 22 A HA 0.576 4.896 4.320 0.000 0.000 0.293 22 A C -1.314 176.222 177.584 -0.080 0.000 1.098 22 A CA -0.654 51.331 52.037 -0.087 0.000 0.643 22 A CB 1.017 20.045 19.000 0.047 0.000 1.302 22 A HN 0.690 nan 8.150 nan 0.000 0.446 23 D N 0.924 121.298 120.400 -0.042 0.000 2.363 23 D HA 0.292 4.932 4.640 0.000 0.000 0.263 23 D C 1.655 177.948 176.300 -0.011 0.000 1.258 23 D CA 0.934 54.919 54.000 -0.025 0.000 0.907 23 D CB 0.702 41.495 40.800 -0.012 0.000 1.107 23 D HN 0.649 nan 8.370 nan 0.000 0.495 24 S N 4.200 119.892 115.700 -0.012 0.000 2.428 24 S HA -0.303 4.167 4.470 0.000 0.000 0.240 24 S C 1.605 176.208 174.600 0.005 0.000 1.036 24 S CA 0.937 59.134 58.200 -0.004 0.000 1.009 24 S CB -0.260 62.938 63.200 -0.004 0.000 0.803 24 S HN 0.621 nan 8.310 nan 0.000 0.486 25 R N 1.514 122.016 120.500 0.004 0.000 2.307 25 R HA 0.215 4.555 4.340 0.000 0.000 0.199 25 R C 0.332 176.638 176.300 0.010 0.000 1.000 25 R CA 0.328 56.433 56.100 0.007 0.000 1.023 25 R CB -0.384 29.919 30.300 0.005 0.000 0.908 25 R HN 0.581 nan 8.270 nan 0.000 0.473 26 N N 0.403 119.111 118.700 0.013 0.000 2.445 26 N HA 0.279 5.019 4.740 0.000 0.000 0.264 26 N C -0.456 175.072 175.510 0.029 0.000 1.227 26 N CA -0.510 52.551 53.050 0.019 0.000 0.963 26 N CB 0.757 39.257 38.487 0.022 0.000 1.188 26 N HN 0.062 nan 8.380 nan 0.000 0.491 27 A N 0.543 123.382 122.820 0.032 0.000 2.492 27 A HA -0.029 4.291 4.320 0.000 0.000 0.236 27 A C 1.496 179.115 177.584 0.058 0.000 1.078 27 A CA 0.013 52.072 52.037 0.037 0.000 0.773 27 A CB 0.164 19.183 19.000 0.031 0.000 1.023 27 A HN 0.919 nan 8.150 nan 0.000 0.504 28 R N 0.576 121.110 120.500 0.056 0.000 2.159 28 R HA -0.119 4.221 4.340 0.000 0.000 0.237 28 R C -0.134 176.231 176.300 0.108 0.000 1.131 28 R CA 1.902 58.047 56.100 0.075 0.000 0.982 28 R CB -0.168 30.173 30.300 0.068 0.000 0.868 28 R HN 0.825 nan 8.270 nan 0.000 0.453 29 N N -0.009 118.749 118.700 0.097 0.000 2.541 29 N HA 0.139 4.879 4.740 0.000 0.000 0.297 29 N C -0.422 175.186 175.510 0.162 0.000 1.503 29 N CA 0.034 53.167 53.050 0.139 0.000 0.919 29 N CB 1.695 40.193 38.487 0.019 0.000 1.305 29 N HN 0.214 nan 8.380 nan 0.000 0.501 30 G N 0.232 109.131 108.800 0.164 0.000 3.119 30 G HA2 0.327 4.287 3.960 0.000 0.000 0.206 30 G HA3 0.327 4.287 3.960 0.000 0.000 0.206 30 G C -0.255 174.707 174.900 0.103 0.000 1.313 30 G CA -0.678 44.488 45.100 0.109 0.000 1.010 30 G HN 0.157 nan 8.290 nan 0.000 0.578 31 R N -0.368 120.120 120.500 -0.020 0.000 2.478 31 R HA 0.121 4.461 4.340 0.000 0.000 0.281 31 R C -0.894 175.388 176.300 -0.029 0.000 0.939 31 R CA 0.663 56.686 56.100 -0.128 0.000 1.120 31 R CB -0.464 29.786 30.300 -0.083 0.000 0.885 31 R HN 0.404 nan 8.270 nan 0.000 0.415 32 F N 2.602 122.544 119.950 -0.014 0.000 2.601 32 F HA 0.411 4.938 4.527 0.000 0.000 0.309 32 F C 0.228 175.993 175.800 -0.060 0.000 1.089 32 F CA -1.359 56.613 58.000 -0.046 0.000 0.940 32 F CB 0.834 39.815 39.000 -0.031 0.000 1.273 32 F HN 0.216 nan 8.300 nan 0.000 0.450 33 I N 0.400 121.051 120.570 0.134 0.000 2.500 33 I HA 0.031 4.201 4.170 0.000 0.000 0.252 33 I C 0.087 176.296 176.117 0.152 0.000 1.142 33 I CA 1.041 62.360 61.300 0.032 0.000 1.451 33 I CB -0.263 37.609 38.000 -0.213 0.000 1.093 33 I HN 0.844 nan 8.210 nan 0.000 0.430 34 E N 0.775 121.092 120.200 0.194 0.000 2.419 34 E HA 0.265 4.615 4.350 0.000 0.000 0.285 34 E C -0.657 175.951 176.600 0.013 0.000 1.079 34 E CA -0.837 55.689 56.400 0.210 0.000 0.864 34 E CB 1.443 31.258 29.700 0.191 0.000 1.216 34 E HN -0.026 nan 8.360 nan 0.000 0.428 35 R N 1.202 121.672 120.500 -0.050 0.000 2.738 35 R HA 0.371 4.711 4.340 0.000 0.000 0.268 35 R C -0.539 175.734 176.300 -0.046 0.000 1.062 35 R CA 0.179 56.176 56.100 -0.172 0.000 1.158 35 R CB 1.326 31.548 30.300 -0.130 0.000 1.046 35 R HN 0.482 nan 8.270 nan 0.000 0.493 36 V N 2.119 122.000 119.914 -0.055 0.000 4.415 36 V HA 0.332 4.452 4.120 0.000 0.000 0.719 36 V C -0.557 175.507 176.094 -0.049 0.000 2.114 36 V CA 0.738 63.029 62.300 -0.015 0.000 3.163 36 V CB 0.106 31.934 31.823 0.009 0.000 1.047 36 V HN 1.143 nan 8.190 nan 0.000 0.650 37 G N 1.166 109.933 108.800 -0.054 0.000 2.353 37 G HA2 0.378 4.338 3.960 0.000 0.000 0.424 37 G HA3 0.378 4.338 3.960 0.000 0.000 0.424 37 G C -1.302 173.565 174.900 -0.056 0.000 1.320 37 G CA -0.050 44.957 45.100 -0.155 0.000 0.995 37 G HN 1.425 nan 8.290 nan 0.000 0.580 38 F N -2.342 117.590 119.950 -0.030 0.000 2.685 38 F HA 0.920 5.447 4.527 0.000 0.000 0.315 38 F C -1.481 174.291 175.800 -0.046 0.000 1.126 38 F CA -2.416 55.531 58.000 -0.088 0.000 0.950 38 F CB 1.827 40.771 39.000 -0.094 0.000 1.360 38 F HN 0.953 nan 8.300 nan 0.000 0.469 39 F N 2.869 122.783 119.950 -0.059 0.000 2.671 39 F HA 0.451 4.978 4.527 0.000 0.000 0.332 39 F C -1.550 174.139 175.800 -0.185 0.000 1.189 39 F CA -1.368 56.580 58.000 -0.086 0.000 0.988 39 F CB 1.104 40.045 39.000 -0.099 0.000 1.258 39 F HN 0.662 nan 8.300 nan 0.000 0.471 40 N N 8.338 126.866 118.700 -0.288 0.000 2.462 40 N HA 0.343 5.083 4.740 0.000 0.000 0.242 40 N C -1.906 173.304 175.510 -0.501 0.000 1.010 40 N CA -2.250 50.582 53.050 -0.364 0.000 0.939 40 N CB 1.863 40.375 38.487 0.041 0.000 1.127 40 N HN 0.359 nan 8.380 nan 0.000 0.509 41 P HA -0.092 nan 4.420 nan 0.000 0.225 41 P C 0.901 178.124 177.300 -0.127 0.000 1.148 41 P CA 0.672 63.480 63.100 -0.488 0.000 0.779 41 P CB 0.813 32.346 31.700 -0.279 0.000 0.780 42 I N -0.355 120.169 120.570 -0.076 0.000 5.197 42 I HA 0.201 4.371 4.170 0.000 0.000 0.229 42 I C 2.205 178.339 176.117 0.027 0.000 0.946 42 I CA 0.774 62.073 61.300 -0.002 0.000 1.629 42 I CB -1.539 36.470 38.000 0.014 0.000 1.444 42 I HN 0.035 nan 8.210 nan 0.000 0.457 43 A N 0.585 123.434 122.820 0.048 0.000 1.693 43 A HA -0.293 4.027 4.320 0.000 0.000 0.227 43 A C 0.777 178.393 177.584 0.054 0.000 0.457 43 A CA 2.968 55.047 52.037 0.070 0.000 1.106 43 A CB -2.027 17.031 19.000 0.097 0.000 1.453 43 A HN 2.028 nan 8.150 nan 0.000 0.714 44 S N -1.420 114.309 115.700 0.047 0.000 3.218 44 S HA -0.082 4.388 4.470 0.000 0.000 0.840 44 S C -0.591 174.034 174.600 0.043 0.000 1.043 44 S CA 1.169 59.393 58.200 0.039 0.000 1.212 44 S CB -1.144 62.075 63.200 0.030 0.000 0.842 44 S HN 2.178 nan 8.310 nan 0.000 0.264 45 E N 1.914 122.135 120.200 0.036 0.000 1.800 45 E HA 0.213 4.563 4.350 0.000 0.000 0.262 45 E C 0.438 177.058 176.600 0.032 0.000 1.219 45 E CA 0.457 56.878 56.400 0.034 0.000 1.051 45 E CB -0.362 29.355 29.700 0.028 0.000 1.074 45 E HN 0.595 nan 8.360 nan 0.000 0.433 46 K N 1.387 121.810 120.400 0.039 0.000 1.707 46 K HA 0.255 4.575 4.320 0.000 0.000 0.288 46 K C 0.612 177.238 176.600 0.042 0.000 0.837 46 K CA -0.573 55.736 56.287 0.036 0.000 0.495 46 K CB 0.035 32.556 32.500 0.034 0.000 2.907 46 K HN -0.008 nan 8.250 nan 0.000 1.026 47 E N -0.131 120.096 120.200 0.045 0.000 2.318 47 E HA 0.060 4.410 4.350 0.000 0.000 0.193 47 E C -0.281 176.358 176.600 0.065 0.000 0.998 47 E CA 0.654 57.082 56.400 0.048 0.000 0.859 47 E CB 0.367 30.092 29.700 0.041 0.000 0.812 47 E HN 0.373 nan 8.360 nan 0.000 0.492 48 E N -1.634 118.616 120.200 0.083 0.000 2.433 48 E HA 0.506 4.856 4.350 0.000 0.000 0.273 48 E C -0.076 176.608 176.600 0.139 0.000 0.950 48 E CA -0.398 56.075 56.400 0.121 0.000 0.796 48 E CB 1.693 31.486 29.700 0.155 0.000 1.330 48 E HN -0.060 nan 8.360 nan 0.000 0.455 49 G N -0.082 108.828 108.800 0.185 0.000 3.855 49 G HA2 0.168 4.128 3.960 0.000 0.000 0.212 49 G HA3 0.168 4.128 3.960 0.000 0.000 0.212 49 G C -0.531 174.530 174.900 0.268 0.000 1.544 49 G CA 0.369 45.587 45.100 0.196 0.000 0.913 49 G HN 0.502 nan 8.290 nan 0.000 0.691 50 T N 0.797 115.458 114.554 0.177 0.000 3.395 50 T HA 0.513 4.863 4.350 0.000 0.000 0.330 50 T C -1.393 173.180 174.700 -0.212 0.000 1.076 50 T CA -0.582 61.550 62.100 0.052 0.000 1.070 50 T CB 2.330 71.247 68.868 0.082 0.000 1.119 50 T HN 0.356 nan 8.240 nan 0.000 0.462 51 R N 3.560 123.651 120.500 -0.682 0.000 2.445 51 R HA 0.739 5.079 4.340 0.000 0.000 0.308 51 R C -1.793 174.202 176.300 -0.508 0.000 0.961 51 R CA -0.763 54.955 56.100 -0.637 0.000 0.862 51 R CB 0.792 30.570 30.300 -0.870 0.000 1.144 51 R HN 0.389 nan 8.270 nan 0.000 0.447 52 L N 3.648 124.706 121.223 -0.275 0.000 2.406 52 L HA 0.205 4.545 4.340 0.000 0.000 0.272 52 L C -0.537 176.266 176.870 -0.111 0.000 0.980 52 L CA -0.442 54.286 54.840 -0.187 0.000 0.831 52 L CB 1.850 43.818 42.059 -0.152 0.000 1.253 52 L HN 0.582 nan 8.230 nan 0.000 0.406 53 D N 3.396 123.752 120.400 -0.075 0.000 2.600 53 D HA 0.083 4.723 4.640 0.000 0.000 0.226 53 D C 1.109 177.409 176.300 0.001 0.000 1.119 53 D CA 0.076 54.062 54.000 -0.023 0.000 1.051 53 D CB 0.307 41.111 40.800 0.007 0.000 1.106 53 D HN 0.406 nan 8.370 nan 0.000 0.491 54 L N 1.299 122.513 121.223 -0.014 0.000 2.187 54 L HA -0.171 4.169 4.340 0.000 0.000 0.213 54 L C 2.189 179.077 176.870 0.029 0.000 1.100 54 L CA 1.206 56.045 54.840 -0.002 0.000 0.765 54 L CB -0.426 41.622 42.059 -0.019 0.000 0.904 54 L HN 0.310 nan 8.230 nan 0.000 0.437 55 D N -0.569 119.848 120.400 0.029 0.000 2.117 55 D HA -0.187 4.454 4.640 0.000 0.000 0.198 55 D C 2.062 178.417 176.300 0.092 0.000 0.982 55 D CA 0.886 54.910 54.000 0.039 0.000 0.828 55 D CB -0.315 40.492 40.800 0.012 0.000 0.967 55 D HN 0.240 nan 8.370 nan 0.000 0.464 56 R N 0.686 121.256 120.500 0.117 0.000 2.066 56 R HA 0.061 4.401 4.340 0.000 0.000 0.232 56 R C 2.761 179.250 176.300 0.315 0.000 1.131 56 R CA 0.258 56.498 56.100 0.232 0.000 0.955 56 R CB -0.991 29.448 30.300 0.233 0.000 0.851 56 R HN 0.342 nan 8.270 nan 0.000 0.432 57 I N 0.936 121.628 120.570 0.203 0.000 2.091 57 I HA -0.330 3.840 4.170 0.000 0.000 0.239 57 I C 2.433 178.641 176.117 0.151 0.000 1.061 57 I CA 1.843 63.241 61.300 0.163 0.000 1.317 57 I CB -0.529 37.508 38.000 0.062 0.000 1.031 57 I HN 0.125 nan 8.210 nan 0.000 0.401 58 A N -0.381 122.503 122.820 0.106 0.000 2.076 58 A HA -0.298 4.022 4.320 0.000 0.000 0.220 58 A C 2.111 179.755 177.584 0.101 0.000 1.160 58 A CA 2.222 54.306 52.037 0.079 0.000 0.653 58 A CB -0.972 18.059 19.000 0.052 0.000 0.801 58 A HN 0.668 nan 8.150 nan 0.000 0.455 59 H N -2.828 116.259 119.070 0.028 0.000 2.384 59 H HA -0.069 4.487 4.556 0.000 0.000 0.300 59 H C 1.706 176.986 175.328 -0.080 0.000 1.057 59 H CA 1.483 57.498 56.048 -0.056 0.000 1.370 59 H CB -0.450 29.241 29.762 -0.119 0.000 1.417 59 H HN 0.559 nan 8.280 nan 0.000 0.527 60 W N 0.495 121.616 121.300 -0.299 0.000 2.363 60 W HA -0.104 4.556 4.660 0.000 0.000 0.296 60 W C 2.463 178.866 176.519 -0.194 0.000 1.212 60 W CA 1.670 58.821 57.345 -0.325 0.000 1.260 60 W CB -0.181 29.192 29.460 -0.145 0.000 1.131 60 W HN 0.065 nan 8.180 nan 0.000 0.530 61 V N 0.220 120.195 119.914 0.101 0.000 2.490 61 V HA -0.222 3.898 4.120 0.000 0.000 0.250 61 V C 2.391 178.483 176.094 -0.004 0.000 1.061 61 V CA 1.794 64.124 62.300 0.050 0.000 1.064 61 V CB -1.780 30.067 31.823 0.040 0.000 0.670 61 V HN 0.356 nan 8.190 nan 0.000 0.461 62 G N -0.545 108.224 108.800 -0.051 0.000 2.476 62 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 62 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 62 G C 1.419 176.264 174.900 -0.092 0.000 1.164 62 G CA 0.832 45.895 45.100 -0.063 0.000 0.768 62 G HN 0.516 nan 8.290 nan 0.000 0.560 63 Q N -0.158 119.532 119.800 -0.183 0.000 2.322 63 Q HA 0.392 4.732 4.340 0.000 0.000 0.203 63 Q C 1.022 177.020 176.000 -0.002 0.000 0.923 63 Q CA 0.499 56.226 55.803 -0.127 0.000 0.949 63 Q CB 0.094 28.673 28.738 -0.264 0.000 1.039 63 Q HN 0.556 nan 8.270 nan 0.000 0.496 64 G N -0.205 108.604 108.800 0.015 0.000 2.470 64 G HA2 -0.088 3.872 3.960 0.000 0.000 0.286 64 G HA3 -0.088 3.872 3.960 0.000 0.000 0.286 64 G C -0.152 174.794 174.900 0.076 0.000 1.115 64 G CA -0.014 45.109 45.100 0.040 0.000 1.122 64 G HN 0.493 nan 8.290 nan 0.000 0.522 65 A N 0.235 123.113 122.820 0.097 0.000 2.256 65 A HA 1.012 5.332 4.320 0.000 0.000 0.318 65 A C 0.866 178.472 177.584 0.037 0.000 1.103 65 A CA 0.543 52.629 52.037 0.082 0.000 0.860 65 A CB 0.974 20.041 19.000 0.112 0.000 1.182 65 A HN 1.876 nan 8.150 nan 0.000 0.501 66 T N -1.824 112.737 114.554 0.012 0.000 2.923 66 T HA 0.697 5.047 4.350 0.000 0.000 0.281 66 T C -0.530 174.163 174.700 -0.011 0.000 0.995 66 T CA -0.426 61.674 62.100 0.000 0.000 0.985 66 T CB 0.920 69.785 68.868 -0.005 0.000 1.114 66 T HN 0.463 nan 8.240 nan 0.000 0.548 67 I N 1.154 121.714 120.570 -0.017 0.000 2.498 67 I HA 0.395 4.566 4.170 0.000 0.000 0.290 67 I C -0.143 175.953 176.117 -0.035 0.000 1.032 67 I CA -0.346 60.937 61.300 -0.029 0.000 1.073 67 I CB 2.275 40.256 38.000 -0.031 0.000 1.251 67 I HN 0.885 nan 8.210 nan 0.000 0.426 68 S N 4.431 120.104 115.700 -0.044 0.000 2.549 68 S HA 0.061 4.531 4.470 0.000 0.000 0.283 68 S C 0.637 175.202 174.600 -0.057 0.000 1.320 68 S CA -0.400 57.773 58.200 -0.045 0.000 1.058 68 S CB 0.358 63.529 63.200 -0.049 0.000 0.882 68 S HN 0.665 nan 8.310 nan 0.000 0.498 69 D N 1.091 121.462 120.400 -0.049 0.000 2.392 69 D HA -0.106 4.534 4.640 0.000 0.000 0.228 69 D C 1.222 177.475 176.300 -0.077 0.000 1.003 69 D CA 0.422 54.389 54.000 -0.055 0.000 0.917 69 D CB -0.010 40.766 40.800 -0.040 0.000 0.890 69 D HN 0.401 nan 8.370 nan 0.000 0.532 70 R N -0.210 120.234 120.500 -0.092 0.000 2.362 70 R HA 0.280 4.620 4.340 0.000 0.000 0.227 70 R C 1.126 177.309 176.300 -0.195 0.000 0.905 70 R CA 0.179 56.196 56.100 -0.138 0.000 1.067 70 R CB 0.041 30.262 30.300 -0.132 0.000 1.078 70 R HN 0.116 nan 8.270 nan 0.000 0.516 71 V N -0.384 119.438 119.914 -0.153 0.000 2.795 71 V HA 0.189 4.309 4.120 0.000 0.000 0.243 71 V C 1.889 177.893 176.094 -0.150 0.000 1.069 71 V CA 1.224 63.422 62.300 -0.170 0.000 1.089 71 V CB 0.325 32.076 31.823 -0.120 0.000 0.756 71 V HN 0.376 nan 8.190 nan 0.000 0.471 72 A N 0.308 123.062 122.820 -0.110 0.000 2.024 72 A HA -0.158 4.162 4.320 0.000 0.000 0.220 72 A C 2.329 179.849 177.584 -0.107 0.000 1.164 72 A CA 2.135 54.117 52.037 -0.091 0.000 0.643 72 A CB -0.591 18.369 19.000 -0.066 0.000 0.806 72 A HN 0.572 nan 8.150 nan 0.000 0.451 73 A N 0.251 122.991 122.820 -0.133 0.000 1.835 73 A HA -0.075 4.245 4.320 0.000 0.000 0.215 73 A C 2.139 179.614 177.584 -0.180 0.000 1.199 73 A CA 1.545 53.495 52.037 -0.146 0.000 0.615 73 A CB -0.801 18.100 19.000 -0.165 0.000 0.838 73 A HN 0.490 nan 8.150 nan 0.000 0.444 74 L N -0.410 120.653 121.223 -0.266 0.000 2.012 74 L HA -0.233 4.107 4.340 0.000 0.000 0.210 74 L C 2.569 179.321 176.870 -0.197 0.000 1.073 74 L CA 1.489 56.146 54.840 -0.306 0.000 0.748 74 L CB -0.983 40.801 42.059 -0.458 0.000 0.891 74 L HN 0.402 nan 8.230 nan 0.000 0.431 75 I N 0.307 120.780 120.570 -0.161 0.000 2.052 75 I HA -0.290 3.880 4.170 0.000 0.000 0.235 75 I C 2.147 178.210 176.117 -0.090 0.000 1.046 75 I CA 1.442 62.674 61.300 -0.112 0.000 1.308 75 I CB -0.343 37.605 38.000 -0.087 0.000 1.031 75 I HN 0.110 nan 8.210 nan 0.000 0.395 76 K N 0.926 121.277 120.400 -0.082 0.000 2.743 76 K HA -0.080 4.240 4.320 0.000 0.000 0.219 76 K C 1.313 177.872 176.600 -0.069 0.000 1.003 76 K CA 0.636 56.884 56.287 -0.064 0.000 1.156 76 K CB -0.183 32.284 32.500 -0.054 0.000 0.932 76 K HN 0.241 nan 8.250 nan 0.000 0.490 77 E N -1.082 119.065 120.200 -0.087 0.000 2.357 77 E HA 0.025 4.375 4.350 0.000 0.000 0.202 77 E C 0.425 176.982 176.600 -0.073 0.000 0.855 77 E CA 0.295 56.644 56.400 -0.085 0.000 1.048 77 E CB 0.161 29.789 29.700 -0.121 0.000 1.037 77 E HN 0.031 nan 8.360 nan 0.000 0.499 78 V N 3.021 122.884 119.914 -0.086 0.000 3.515 78 V HA -0.042 4.079 4.120 0.000 0.000 0.298 78 V C 0.200 176.262 176.094 -0.053 0.000 1.206 78 V CA 0.702 62.960 62.300 -0.069 0.000 1.253 78 V CB -1.472 30.299 31.823 -0.086 0.000 1.035 78 V HN 0.260 nan 8.190 nan 0.000 0.428 79 N N 1.278 119.950 118.700 -0.048 0.000 1.518 79 N HA -0.361 4.380 4.740 0.000 0.000 0.146 79 N C 1.237 176.724 175.510 -0.038 0.000 0.621 79 N CA 2.320 55.348 53.050 -0.037 0.000 1.108 79 N CB -0.906 37.564 38.487 -0.028 0.000 1.310 79 N HN 0.582 nan 8.380 nan 0.000 0.457 80 K N -1.781 118.600 120.400 -0.032 0.000 1.302 80 K HA 0.209 4.529 4.320 0.000 0.000 0.079 80 K C -0.229 176.357 176.600 -0.022 0.000 2.369 80 K CA 0.772 57.042 56.287 -0.030 0.000 1.020 80 K CB -0.664 31.820 32.500 -0.027 0.000 2.630 80 K HN 0.403 nan 8.250 nan 0.000 0.345 81 A N 1.079 123.888 122.820 -0.019 0.000 2.538 81 A HA 0.773 5.093 4.320 0.000 0.000 0.269 81 A C 0.091 177.667 177.584 -0.013 0.000 1.231 81 A CA 0.504 52.532 52.037 -0.015 0.000 0.948 81 A CB 0.656 19.648 19.000 -0.013 0.000 1.110 81 A HN 0.356 nan 8.150 nan 0.000 0.529 82 A N 0.000 122.811 122.820 -0.015 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 82 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486