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 2g5z_1_B DATA FIRST_RESID 67 DATA SEQUENCE GVQCFSRYPD HMKQHDFFKS AMPEGYVQER TISFKDDGNY KTRAEVKFEG DATA SEQUENCE DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYITADK QKNGIKANFK DATA SEQUENCE IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQSA LSKDPNEKRD DATA SEQUENCE HMVLLEFVTA AGI 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 67 G C 0.000 174.977 174.900 0.128 0.000 0.946 67 G CA 0.000 45.172 45.100 0.119 0.000 0.502 68 V N -0.805 119.169 119.914 0.101 0.000 2.361 68 V HA 0.506 4.629 4.120 0.005 0.000 0.252 68 V C 0.817 176.961 176.094 0.084 0.000 0.986 68 V CA -0.297 62.091 62.300 0.146 0.000 1.033 68 V CB 0.402 32.373 31.823 0.247 0.000 1.282 68 V HN 0.211 nan 8.190 nan 0.000 0.514 69 Q N 0.730 120.461 119.800 -0.116 0.000 2.488 69 Q HA -0.075 4.269 4.340 0.005 0.000 0.211 69 Q C 2.031 177.735 176.000 -0.492 0.000 0.967 69 Q CA 1.571 57.067 55.803 -0.512 0.000 0.926 69 Q CB -0.007 28.026 28.738 -1.175 0.000 0.992 69 Q HN 1.105 nan 8.270 nan 0.000 0.506 70 C N -1.471 117.734 119.300 -0.158 0.000 2.449 70 C HA 0.004 4.467 4.460 0.005 0.000 0.283 70 C C 1.551 176.382 174.990 -0.264 0.000 1.453 70 C CA -0.260 58.703 59.018 -0.093 0.000 1.779 70 C CB -1.347 26.342 27.740 -0.085 0.000 1.779 70 C HN 0.247 nan 8.230 nan 0.000 0.546 71 F N 1.959 121.908 119.950 -0.002 0.000 2.693 71 F HA 0.238 4.768 4.527 0.005 0.000 0.303 71 F C 1.492 177.305 175.800 0.023 0.000 1.097 71 F CA -0.112 57.895 58.000 0.011 0.000 1.330 71 F CB -0.362 38.621 39.000 -0.029 0.000 1.067 71 F HN 0.023 nan 8.300 nan 0.000 0.565 72 S N 0.999 116.781 115.700 0.136 0.000 2.568 72 S HA 0.064 4.538 4.470 0.005 0.000 0.282 72 S C 0.505 175.212 174.600 0.178 0.000 1.338 72 S CA -0.529 57.739 58.200 0.113 0.000 1.045 72 S CB 0.554 63.802 63.200 0.080 0.000 0.873 72 S HN 0.288 nan 8.310 nan 0.000 0.516 73 R N 1.988 122.540 120.500 0.087 0.000 2.210 73 R HA 0.180 4.523 4.340 0.005 0.000 0.338 73 R C -1.583 174.721 176.300 0.005 0.000 1.062 73 R CA -0.222 55.932 56.100 0.090 0.000 0.902 73 R CB 0.107 30.444 30.300 0.062 0.000 1.050 73 R HN 0.581 nan 8.270 nan 0.000 0.461 74 Y N 6.464 126.760 120.300 -0.005 0.000 2.367 74 Y HA 0.284 4.837 4.550 0.005 0.000 0.342 74 Y C -1.739 174.114 175.900 -0.079 0.000 0.979 74 Y CA -2.305 55.765 58.100 -0.050 0.000 1.161 74 Y CB 1.229 39.669 38.460 -0.033 0.000 1.155 74 Y HN 0.594 nan 8.280 nan 0.000 0.503 75 P HA -0.068 nan 4.420 nan 0.000 0.268 75 P C 0.505 177.767 177.300 -0.064 0.000 1.208 75 P CA 0.238 63.297 63.100 -0.069 0.000 0.777 75 P CB 0.873 32.476 31.700 -0.162 0.000 0.875 76 D N 1.106 121.521 120.400 0.025 0.000 2.158 76 D HA -0.265 4.378 4.640 0.005 0.000 0.197 76 D C 1.515 177.842 176.300 0.044 0.000 0.995 76 D CA 1.327 55.352 54.000 0.042 0.000 0.846 76 D CB -0.192 40.648 40.800 0.067 0.000 0.941 76 D HN 0.565 nan 8.370 nan 0.000 0.456 77 H N -0.721 118.374 119.070 0.042 0.000 2.546 77 H HA 0.016 4.576 4.556 0.005 0.000 0.277 77 H C 1.092 176.469 175.328 0.082 0.000 1.004 77 H CA 0.607 56.682 56.048 0.045 0.000 1.231 77 H CB -0.283 29.499 29.762 0.033 0.000 1.382 77 H HN 0.332 nan 8.280 nan 0.000 0.580 78 M N 1.417 120.864 119.600 -0.254 0.000 2.412 78 M HA 0.113 4.596 4.480 0.005 0.000 0.315 78 M C 1.742 178.090 176.300 0.081 0.000 1.092 78 M CA -0.135 55.147 55.300 -0.030 0.000 0.974 78 M CB 0.656 33.157 32.600 -0.165 0.000 1.437 78 M HN 0.181 nan 8.290 nan 0.000 0.524 79 K N 0.845 121.243 120.400 -0.004 0.000 2.283 79 K HA -0.131 4.192 4.320 0.005 0.000 0.202 79 K C 1.499 178.009 176.600 -0.150 0.000 1.048 79 K CA 1.043 57.301 56.287 -0.049 0.000 0.948 79 K CB -0.133 32.344 32.500 -0.040 0.000 0.742 79 K HN 0.406 nan 8.250 nan 0.000 0.458 80 Q N 0.536 120.209 119.800 -0.211 0.000 2.482 80 Q HA -0.106 4.237 4.340 0.005 0.000 0.209 80 Q C 0.403 176.120 176.000 -0.472 0.000 0.961 80 Q CA 0.992 56.593 55.803 -0.336 0.000 0.945 80 Q CB -0.218 28.301 28.738 -0.364 0.000 1.012 80 Q HN 0.579 nan 8.270 nan 0.000 0.515 81 H N 0.182 119.167 119.070 -0.142 0.000 2.549 81 H HA 0.176 4.735 4.556 0.005 0.000 0.279 81 H C -0.410 174.747 175.328 -0.285 0.000 1.018 81 H CA -0.154 55.797 56.048 -0.163 0.000 1.175 81 H CB 0.668 30.294 29.762 -0.227 0.000 1.485 81 H HN 0.226 nan 8.280 nan 0.000 0.543 82 D N 1.001 121.126 120.400 -0.459 0.000 2.494 82 D HA -0.056 4.588 4.640 0.005 0.000 0.217 82 D C 1.064 177.168 176.300 -0.327 0.000 1.153 82 D CA -0.483 53.046 54.000 -0.785 0.000 0.954 82 D CB -0.331 39.880 40.800 -0.982 0.000 1.034 82 D HN 0.066 nan 8.370 nan 0.000 0.518 83 F N 3.526 123.248 119.950 -0.380 0.000 2.095 83 F HA -0.206 4.324 4.527 0.004 0.000 0.298 83 F C 1.224 176.836 175.800 -0.314 0.000 1.104 83 F CA 1.525 59.290 58.000 -0.393 0.000 1.232 83 F CB -0.263 38.390 39.000 -0.579 0.000 0.987 83 F HN 0.231 nan 8.300 nan 0.000 0.475 84 F N 1.038 120.886 119.950 -0.170 0.000 2.069 84 F HA -0.171 4.359 4.527 0.006 0.000 0.298 84 F C 2.417 178.135 175.800 -0.137 0.000 1.113 84 F CA 1.925 59.820 58.000 -0.175 0.000 1.214 84 F CB -1.035 37.985 39.000 0.033 0.000 0.978 84 F HN -0.127 nan 8.300 nan 0.000 0.474 85 K N 0.059 120.475 120.400 0.027 0.000 2.217 85 K HA -0.090 4.233 4.320 0.005 0.000 0.202 85 K C 2.238 178.776 176.600 -0.104 0.000 1.051 85 K CA 1.291 57.560 56.287 -0.029 0.000 0.952 85 K CB -0.346 32.119 32.500 -0.059 0.000 0.736 85 K HN 0.307 nan 8.250 nan 0.000 0.453 86 S N 0.751 116.326 115.700 -0.209 0.000 2.447 86 S HA -0.056 4.417 4.470 0.005 0.000 0.233 86 S C 2.012 176.473 174.600 -0.231 0.000 1.006 86 S CA 0.853 58.924 58.200 -0.215 0.000 0.957 86 S CB -0.044 63.015 63.200 -0.235 0.000 0.773 86 S HN 0.252 nan 8.310 nan 0.000 0.507 87 A N 0.985 123.616 122.820 -0.316 0.000 2.208 87 A HA 0.406 4.729 4.320 0.005 0.000 0.209 87 A C 0.965 178.517 177.584 -0.053 0.000 1.161 87 A CA 0.128 52.036 52.037 -0.214 0.000 0.782 87 A CB -0.319 18.515 19.000 -0.277 0.000 0.816 87 A HN 0.497 nan 8.150 nan 0.000 0.477 88 M N -0.070 119.519 119.600 -0.018 0.000 2.291 88 M HA 0.247 4.730 4.480 0.005 0.000 0.324 88 M C -1.560 174.740 176.300 -0.001 0.000 1.148 88 M CA -2.393 52.945 55.300 0.064 0.000 1.104 88 M CB 0.158 32.867 32.600 0.182 0.000 1.483 88 M HN -0.035 nan 8.290 nan 0.000 0.467 89 P HA 0.011 nan 4.420 nan 0.000 0.236 89 P C 0.447 177.815 177.300 0.114 0.000 1.177 89 P CA 0.915 64.076 63.100 0.101 0.000 0.773 89 P CB 0.277 31.945 31.700 -0.054 0.000 0.878 90 E N 0.369 120.594 120.200 0.042 0.000 2.204 90 E HA 0.146 4.499 4.350 0.005 0.000 0.195 90 E C 1.389 178.001 176.600 0.019 0.000 0.990 90 E CA 1.196 57.614 56.400 0.030 0.000 0.821 90 E CB -0.713 28.997 29.700 0.016 0.000 0.750 90 E HN 0.358 nan 8.360 nan 0.000 0.477 91 G N -0.576 108.230 108.800 0.010 0.000 2.627 91 G HA2 -0.102 3.862 3.960 0.005 0.000 0.214 91 G HA3 -0.102 3.862 3.960 0.005 0.000 0.214 91 G C -1.057 173.863 174.900 0.032 0.000 1.331 91 G CA -0.494 44.568 45.100 -0.064 0.000 0.891 91 G HN 0.280 nan 8.290 nan 0.000 0.539 92 Y N -3.177 117.161 120.300 0.063 0.000 2.588 92 Y HA 0.749 5.302 4.550 0.004 0.000 0.343 92 Y C -0.157 175.815 175.900 0.120 0.000 1.065 92 Y CA -1.584 56.590 58.100 0.122 0.000 1.038 92 Y CB 1.089 39.685 38.460 0.228 0.000 1.297 92 Y HN 0.752 nan 8.280 nan 0.000 0.467 93 V N 2.814 122.938 119.914 0.350 0.000 2.465 93 V HA 0.365 4.489 4.120 0.005 0.000 0.279 93 V C -0.436 175.855 176.094 0.328 0.000 1.045 93 V CA -0.462 61.987 62.300 0.249 0.000 0.938 93 V CB 1.146 33.060 31.823 0.153 0.000 0.986 93 V HN 0.840 nan 8.190 nan 0.000 0.467 94 Q N 3.905 123.883 119.800 0.297 0.000 2.325 94 Q HA 0.510 4.853 4.340 0.005 0.000 0.270 94 Q C -1.009 175.084 176.000 0.155 0.000 1.020 94 Q CA -0.532 55.430 55.803 0.265 0.000 0.785 94 Q CB 1.726 30.691 28.738 0.377 0.000 1.259 94 Q HN 0.826 nan 8.270 nan 0.000 0.452 95 E N 3.372 123.626 120.200 0.091 0.000 2.238 95 E HA 0.583 4.936 4.350 0.005 0.000 0.267 95 E C -1.028 175.582 176.600 0.016 0.000 0.887 95 E CA -0.883 55.549 56.400 0.054 0.000 0.769 95 E CB 2.132 31.852 29.700 0.032 0.000 1.187 95 E HN 0.427 nan 8.360 nan 0.000 0.416 96 R N 1.035 121.556 120.500 0.035 0.000 2.698 96 R HA 0.490 4.833 4.340 0.005 0.000 0.275 96 R C -1.095 175.221 176.300 0.026 0.000 1.001 96 R CA -0.856 55.251 56.100 0.012 0.000 0.896 96 R CB 2.422 32.750 30.300 0.046 0.000 1.218 96 R HN 0.403 nan 8.270 nan 0.000 0.462 97 T N 2.906 117.468 114.554 0.013 0.000 2.786 97 T HA 0.500 4.853 4.350 0.005 0.000 0.283 97 T C 0.022 174.643 174.700 -0.131 0.000 0.992 97 T CA -0.461 61.644 62.100 0.007 0.000 0.954 97 T CB 0.766 69.672 68.868 0.063 0.000 0.934 97 T HN 0.316 nan 8.240 nan 0.000 0.440 98 I N 2.832 123.281 120.570 -0.203 0.000 2.354 98 I HA 0.302 4.475 4.170 0.005 0.000 0.286 98 I C 0.088 175.915 176.117 -0.483 0.000 1.007 98 I CA -0.581 60.408 61.300 -0.518 0.000 1.167 98 I CB 1.447 39.048 38.000 -0.665 0.000 1.320 98 I HN 0.483 nan 8.210 nan 0.000 0.458 99 S N 6.468 121.891 115.700 -0.461 0.000 2.423 99 S HA 0.471 4.944 4.470 0.005 0.000 0.317 99 S C -0.363 174.013 174.600 -0.373 0.000 1.065 99 S CA -0.486 57.523 58.200 -0.318 0.000 1.111 99 S CB 0.103 63.188 63.200 -0.191 0.000 0.968 99 S HN 0.259 nan 8.310 nan 0.000 0.474 100 F N 3.038 122.884 119.950 -0.174 0.000 2.444 100 F HA 0.246 4.776 4.527 0.005 0.000 0.360 100 F C 0.962 176.697 175.800 -0.109 0.000 1.106 100 F CA -0.634 57.300 58.000 -0.110 0.000 1.170 100 F CB 0.507 39.464 39.000 -0.072 0.000 1.113 100 F HN 0.383 nan 8.300 nan 0.000 0.521 101 K N 4.036 124.471 120.400 0.059 0.000 2.511 101 K HA -0.090 4.233 4.320 0.005 0.000 0.280 101 K C 0.070 176.686 176.600 0.027 0.000 1.008 101 K CA 0.266 56.562 56.287 0.015 0.000 1.050 101 K CB 0.185 32.688 32.500 0.006 0.000 0.889 101 K HN 0.729 nan 8.250 nan 0.000 0.484 102 D N 1.675 122.071 120.400 -0.007 0.000 3.012 102 D HA -0.208 4.436 4.640 0.005 0.000 0.222 102 D C -0.482 175.803 176.300 -0.025 0.000 1.167 102 D CA 1.495 55.486 54.000 -0.014 0.000 0.854 102 D CB -0.610 40.190 40.800 -0.001 0.000 1.107 102 D HN 0.740 nan 8.370 nan 0.000 0.421 103 D N -2.223 118.147 120.400 -0.050 0.000 3.103 103 D HA 0.544 5.187 4.640 0.005 0.000 0.337 103 D C 0.679 176.786 176.300 -0.322 0.000 1.356 103 D CA 0.233 54.161 54.000 -0.120 0.000 0.951 103 D CB 0.513 41.295 40.800 -0.030 0.000 1.438 103 D HN 0.002 nan 8.370 nan 0.000 0.562 104 G N -0.348 107.942 108.800 -0.850 0.000 2.516 104 G HA2 0.424 4.387 3.960 0.005 0.000 0.276 104 G HA3 0.424 4.387 3.960 0.005 0.000 0.276 104 G C -0.253 174.123 174.900 -0.873 0.000 1.390 104 G CA -0.293 44.008 45.100 -1.331 0.000 1.050 104 G HN 0.617 nan 8.290 nan 0.000 0.519 105 N N -2.027 116.337 118.700 -0.561 0.000 2.284 105 N HA 0.298 5.041 4.740 0.005 0.000 0.289 105 N C -1.955 173.775 175.510 0.366 0.000 1.179 105 N CA -0.652 52.383 53.050 -0.025 0.000 0.774 105 N CB 1.889 40.347 38.487 -0.049 0.000 1.548 105 N HN 0.281 nan 8.380 nan 0.000 0.473 106 Y N 0.357 120.857 120.300 0.334 0.000 2.342 106 Y HA 0.429 4.982 4.550 0.005 0.000 0.334 106 Y C 0.310 176.272 175.900 0.104 0.000 1.067 106 Y CA -0.814 57.440 58.100 0.258 0.000 1.128 106 Y CB 1.341 39.956 38.460 0.259 0.000 1.200 106 Y HN 0.293 nan 8.280 nan 0.000 0.464 107 K N 1.932 122.486 120.400 0.257 0.000 2.292 107 K HA 0.582 4.905 4.320 0.005 0.000 0.257 107 K C -0.611 176.058 176.600 0.116 0.000 0.940 107 K CA -0.715 55.658 56.287 0.144 0.000 0.811 107 K CB 1.758 34.322 32.500 0.107 0.000 1.120 107 K HN 0.755 nan 8.250 nan 0.000 0.428 108 T N -0.145 114.467 114.554 0.096 0.000 2.893 108 T HA 0.516 4.869 4.350 0.005 0.000 0.291 108 T C -0.612 174.131 174.700 0.071 0.000 1.028 108 T CA -1.033 61.113 62.100 0.077 0.000 0.995 108 T CB 1.944 70.865 68.868 0.089 0.000 1.051 108 T HN 0.565 nan 8.240 nan 0.000 0.470 109 R N 1.134 121.671 120.500 0.062 0.000 2.532 109 R HA 0.720 5.063 4.340 0.005 0.000 0.297 109 R C -1.557 174.781 176.300 0.064 0.000 0.984 109 R CA -0.643 55.496 56.100 0.065 0.000 0.884 109 R CB 1.528 31.861 30.300 0.054 0.000 1.182 109 R HN 1.008 nan 8.270 nan 0.000 0.442 110 A N 3.667 126.536 122.820 0.082 0.000 2.435 110 A HA 0.503 4.826 4.320 0.005 0.000 0.304 110 A C -1.294 176.332 177.584 0.070 0.000 1.064 110 A CA -0.757 51.323 52.037 0.072 0.000 0.727 110 A CB 1.764 20.819 19.000 0.091 0.000 1.284 110 A HN 0.785 nan 8.150 nan 0.000 0.415 111 E N 0.766 120.979 120.200 0.023 0.000 2.165 111 E HA 0.514 4.867 4.350 0.005 0.000 0.266 111 E C -1.368 175.174 176.600 -0.097 0.000 0.889 111 E CA -0.652 55.738 56.400 -0.017 0.000 0.756 111 E CB 2.223 31.916 29.700 -0.011 0.000 1.131 111 E HN 0.348 nan 8.360 nan 0.000 0.411 112 V N 4.538 124.307 119.914 -0.242 0.000 2.350 112 V HA 0.426 4.549 4.120 0.005 0.000 0.285 112 V C -0.229 175.611 176.094 -0.423 0.000 1.014 112 V CA -0.593 61.473 62.300 -0.391 0.000 0.831 112 V CB 0.743 32.175 31.823 -0.652 0.000 1.000 112 V HN 0.680 nan 8.190 nan 0.000 0.433 113 K N 3.257 123.494 120.400 -0.273 0.000 2.578 113 K HA 0.629 4.952 4.320 0.005 0.000 0.287 113 K C -1.562 174.939 176.600 -0.165 0.000 1.010 113 K CA -0.936 55.248 56.287 -0.173 0.000 0.889 113 K CB 1.540 33.998 32.500 -0.070 0.000 1.514 113 K HN 0.185 nan 8.250 nan 0.000 0.424 114 F N 1.455 121.364 119.950 -0.067 0.000 2.412 114 F HA 0.232 4.762 4.527 0.005 0.000 0.348 114 F C 0.342 176.126 175.800 -0.026 0.000 1.102 114 F CA 0.094 58.072 58.000 -0.036 0.000 1.196 114 F CB 1.137 40.117 39.000 -0.033 0.000 1.144 114 F HN 0.326 nan 8.300 nan 0.000 0.541 115 E N 2.902 123.196 120.200 0.157 0.000 2.149 115 E HA 0.368 4.721 4.350 0.005 0.000 0.255 115 E C 0.703 177.379 176.600 0.126 0.000 0.888 115 E CA 0.030 56.492 56.400 0.102 0.000 0.742 115 E CB 1.093 30.820 29.700 0.044 0.000 1.164 115 E HN 0.821 nan 8.360 nan 0.000 0.422 116 G N 4.676 113.542 108.800 0.110 0.000 2.591 116 G HA2 -0.338 3.625 3.960 0.005 0.000 0.298 116 G HA3 -0.338 3.625 3.960 0.005 0.000 0.298 116 G C 0.370 175.358 174.900 0.148 0.000 1.195 116 G CA 0.357 45.510 45.100 0.089 0.000 0.989 116 G HN 0.527 nan 8.290 nan 0.000 0.551 117 D N 1.329 121.817 120.400 0.146 0.000 2.340 117 D HA 0.264 4.908 4.640 0.005 0.000 0.217 117 D C 0.761 177.271 176.300 0.350 0.000 1.081 117 D CA 0.898 55.016 54.000 0.197 0.000 0.842 117 D CB 0.288 41.146 40.800 0.096 0.000 0.934 117 D HN 0.317 nan 8.370 nan 0.000 0.511 118 T N 1.482 116.207 114.554 0.284 0.000 2.824 118 T HA 0.254 4.607 4.350 0.005 0.000 0.280 118 T C -0.119 174.560 174.700 -0.035 0.000 0.995 118 T CA -0.606 61.577 62.100 0.138 0.000 1.009 118 T CB 2.103 71.009 68.868 0.063 0.000 0.955 118 T HN -0.086 nan 8.240 nan 0.000 0.452 119 L N 5.114 126.204 121.223 -0.221 0.000 2.265 119 L HA 0.546 4.889 4.340 0.005 0.000 0.288 119 L C -0.929 175.819 176.870 -0.202 0.000 1.058 119 L CA -0.312 54.240 54.840 -0.481 0.000 0.809 119 L CB 0.726 42.530 42.059 -0.425 0.000 1.179 119 L HN 0.400 nan 8.230 nan 0.000 0.429 120 V N 5.243 125.037 119.914 -0.201 0.000 2.459 120 V HA 0.390 4.514 4.120 0.005 0.000 0.295 120 V C -0.101 175.927 176.094 -0.110 0.000 1.029 120 V CA -0.853 61.380 62.300 -0.111 0.000 0.874 120 V CB 1.838 33.616 31.823 -0.075 0.000 0.985 120 V HN 0.767 nan 8.190 nan 0.000 0.438 121 N N 4.187 122.847 118.700 -0.066 0.000 2.564 121 N HA 0.372 5.115 4.740 0.005 0.000 0.248 121 N C -0.618 174.878 175.510 -0.023 0.000 0.986 121 N CA -0.444 52.579 53.050 -0.044 0.000 0.921 121 N CB 0.914 39.392 38.487 -0.014 0.000 1.136 121 N HN 0.594 nan 8.380 nan 0.000 0.509 122 R N 3.295 123.782 120.500 -0.022 0.000 2.295 122 R HA 0.548 4.891 4.340 0.005 0.000 0.324 122 R C -0.588 175.716 176.300 0.007 0.000 0.968 122 R CA -0.584 55.511 56.100 -0.009 0.000 0.837 122 R CB 1.035 31.329 30.300 -0.011 0.000 1.133 122 R HN 0.499 nan 8.270 nan 0.000 0.450 123 I N 1.582 122.158 120.570 0.010 0.000 2.582 123 I HA 0.271 4.444 4.170 0.005 0.000 0.292 123 I C -0.418 175.704 176.117 0.009 0.000 1.066 123 I CA -0.618 60.693 61.300 0.018 0.000 1.053 123 I CB 2.449 40.463 38.000 0.023 0.000 1.241 123 I HN 0.388 nan 8.210 nan 0.000 0.421 124 E N 5.729 125.938 120.200 0.014 0.000 2.158 124 E HA 0.637 4.990 4.350 0.005 0.000 0.271 124 E C -1.272 175.331 176.600 0.004 0.000 0.911 124 E CA -0.742 55.661 56.400 0.006 0.000 0.767 124 E CB 2.811 32.520 29.700 0.014 0.000 1.120 124 E HN 0.405 nan 8.360 nan 0.000 0.405 125 L N 2.969 124.178 121.223 -0.023 0.000 2.362 125 L HA 0.551 4.894 4.340 0.005 0.000 0.275 125 L C -1.312 175.537 176.870 -0.036 0.000 0.998 125 L CA -0.763 54.048 54.840 -0.049 0.000 0.820 125 L CB 1.128 43.095 42.059 -0.153 0.000 1.270 125 L HN 0.276 nan 8.230 nan 0.000 0.415 126 K N 3.098 123.511 120.400 0.021 0.000 2.413 126 K HA 0.725 5.048 4.320 0.005 0.000 0.257 126 K C -0.651 176.053 176.600 0.174 0.000 0.946 126 K CA -0.341 55.987 56.287 0.067 0.000 0.823 126 K CB 1.987 34.533 32.500 0.077 0.000 1.109 126 K HN 0.678 nan 8.250 nan 0.000 0.427 127 G N 4.693 113.628 108.800 0.225 0.000 2.470 127 G HA2 0.651 4.614 3.960 0.005 0.000 0.320 127 G HA3 0.651 4.614 3.960 0.005 0.000 0.320 127 G C -0.728 174.441 174.900 0.448 0.000 1.245 127 G CA -0.727 44.696 45.100 0.538 0.000 0.935 127 G HN 0.689 nan 8.290 nan 0.000 0.476 128 I N -1.255 119.553 120.570 0.396 0.000 3.042 128 I HA 0.657 4.830 4.170 0.005 0.000 0.310 128 I C -0.433 175.703 176.117 0.031 0.000 1.117 128 I CA -1.043 60.386 61.300 0.215 0.000 1.003 128 I CB 2.584 40.648 38.000 0.106 0.000 1.228 128 I HN 0.418 nan 8.210 nan 0.000 0.443 129 D N 1.485 121.906 120.400 0.035 0.000 2.870 129 D HA -0.189 4.454 4.640 0.005 0.000 0.228 129 D C -0.640 175.555 176.300 -0.174 0.000 1.147 129 D CA 1.060 55.020 54.000 -0.066 0.000 0.757 129 D CB -1.006 39.727 40.800 -0.112 0.000 1.091 129 D HN 0.416 nan 8.370 nan 0.000 0.429 130 F N 0.796 120.747 119.950 0.000 0.000 2.418 130 F HA 0.205 4.735 4.527 0.005 0.000 0.341 130 F C 1.654 177.436 175.800 -0.031 0.000 1.120 130 F CA -0.044 57.936 58.000 -0.034 0.000 1.232 130 F CB 0.665 39.630 39.000 -0.058 0.000 1.175 130 F HN -0.387 nan 8.300 nan 0.000 0.569 131 K N 2.447 122.922 120.400 0.124 0.000 2.276 131 K HA 0.088 4.411 4.320 0.005 0.000 0.283 131 K C 0.782 177.422 176.600 0.068 0.000 1.044 131 K CA -0.192 56.135 56.287 0.066 0.000 0.944 131 K CB 0.898 33.417 32.500 0.032 0.000 1.012 131 K HN 0.642 nan 8.250 nan 0.000 0.472 132 E N 1.193 121.422 120.200 0.048 0.000 2.130 132 E HA -0.237 4.116 4.350 0.005 0.000 0.196 132 E C 0.310 176.924 176.600 0.025 0.000 0.998 132 E CA 1.355 57.777 56.400 0.036 0.000 0.806 132 E CB 0.038 29.755 29.700 0.029 0.000 0.738 132 E HN 0.464 nan 8.360 nan 0.000 0.459 133 D N -0.244 120.169 120.400 0.022 0.000 2.891 133 D HA 0.191 4.834 4.640 0.005 0.000 0.312 133 D C -0.013 176.294 176.300 0.012 0.000 1.354 133 D CA -0.094 53.916 54.000 0.016 0.000 0.838 133 D CB 0.246 41.056 40.800 0.018 0.000 1.117 133 D HN 0.135 nan 8.370 nan 0.000 0.473 134 G N -0.416 108.391 108.800 0.013 0.000 2.508 134 G HA2 -0.015 3.948 3.960 0.005 0.000 0.278 134 G HA3 -0.015 3.948 3.960 0.005 0.000 0.278 134 G C 1.115 176.005 174.900 -0.018 0.000 1.389 134 G CA -0.385 44.720 45.100 0.008 0.000 1.050 134 G HN 0.140 nan 8.290 nan 0.000 0.522 135 N N -0.885 117.801 118.700 -0.023 0.000 2.309 135 N HA -0.078 4.666 4.740 0.005 0.000 0.182 135 N C 2.091 177.520 175.510 -0.134 0.000 1.018 135 N CA 0.723 53.745 53.050 -0.046 0.000 0.876 135 N CB -0.030 38.448 38.487 -0.014 0.000 0.972 135 N HN 0.359 nan 8.380 nan 0.000 0.434 136 I N 0.664 121.117 120.570 -0.196 0.000 2.260 136 I HA -0.078 4.095 4.170 0.005 0.000 0.237 136 I C 2.102 177.958 176.117 -0.434 0.000 1.075 136 I CA 0.631 61.706 61.300 -0.376 0.000 1.376 136 I CB -0.318 37.355 38.000 -0.544 0.000 1.107 136 I HN -0.048 nan 8.210 nan 0.000 0.420 137 L N 0.316 121.364 121.223 -0.292 0.000 2.376 137 L HA -0.003 4.341 4.340 0.005 0.000 0.219 137 L C 2.159 178.952 176.870 -0.129 0.000 1.133 137 L CA 0.927 55.620 54.840 -0.244 0.000 0.816 137 L CB -0.849 41.151 42.059 -0.100 0.000 0.933 137 L HN 0.394 nan 8.230 nan 0.000 0.449 138 G N -2.656 106.089 108.800 -0.093 0.000 2.985 138 G HA2 -0.073 3.890 3.960 0.005 0.000 0.209 138 G HA3 -0.073 3.890 3.960 0.005 0.000 0.209 138 G C 0.386 175.334 174.900 0.080 0.000 1.165 138 G CA -0.279 44.830 45.100 0.015 0.000 0.776 138 G HN 0.535 nan 8.290 nan 0.000 0.541 139 H N -0.254 118.789 119.070 -0.045 0.000 2.592 139 H HA -0.116 4.443 4.556 0.005 0.000 0.323 139 H C 0.673 175.990 175.328 -0.019 0.000 1.117 139 H CA 1.238 57.263 56.048 -0.038 0.000 1.120 139 H CB -1.003 28.739 29.762 -0.032 0.000 1.561 139 H HN 0.479 nan 8.280 nan 0.000 0.409 140 K N 0.624 121.043 120.400 0.031 0.000 2.373 140 K HA 0.264 4.588 4.320 0.005 0.000 0.202 140 K C 0.740 177.362 176.600 0.036 0.000 1.025 140 K CA -0.009 56.300 56.287 0.037 0.000 1.115 140 K CB 1.009 33.521 32.500 0.021 0.000 0.858 140 K HN 0.176 nan 8.250 nan 0.000 0.525 141 L N 1.925 123.165 121.223 0.029 0.000 2.312 141 L HA 0.230 4.574 4.340 0.005 0.000 0.281 141 L C 0.364 177.285 176.870 0.085 0.000 1.070 141 L CA -0.578 54.286 54.840 0.041 0.000 0.805 141 L CB 1.026 43.074 42.059 -0.020 0.000 1.174 141 L HN 0.072 nan 8.230 nan 0.000 0.434 142 E N 1.003 121.261 120.200 0.097 0.000 2.390 142 E HA -0.037 4.316 4.350 0.005 0.000 0.261 142 E C -1.009 175.695 176.600 0.175 0.000 1.076 142 E CA -0.171 56.304 56.400 0.125 0.000 0.905 142 E CB 0.740 30.501 29.700 0.102 0.000 0.984 142 E HN 0.353 nan 8.360 nan 0.000 0.427 143 Y N 4.297 124.635 120.300 0.062 0.000 2.667 143 Y HA 0.091 4.644 4.550 0.005 0.000 0.340 143 Y C -0.762 175.194 175.900 0.093 0.000 1.303 143 Y CA -0.223 57.918 58.100 0.069 0.000 1.769 143 Y CB -0.811 37.670 38.460 0.035 0.000 1.804 143 Y HN 0.497 nan 8.280 nan 0.000 0.451 144 N N 0.743 119.451 118.700 0.013 0.000 3.277 144 N HA 0.386 5.129 4.740 0.005 0.000 0.278 144 N C -2.325 173.282 175.510 0.162 0.000 1.544 144 N CA -1.056 52.017 53.050 0.040 0.000 0.869 144 N CB 1.309 39.843 38.487 0.078 0.000 1.584 144 N HN 0.120 nan 8.380 nan 0.000 0.564 145 Y N -0.679 119.624 120.300 0.005 0.000 2.376 145 Y HA 0.411 4.964 4.550 0.005 0.000 0.321 145 Y C -1.556 174.377 175.900 0.054 0.000 1.189 145 Y CA -0.765 57.361 58.100 0.044 0.000 1.069 145 Y CB 1.576 40.052 38.460 0.026 0.000 1.292 145 Y HN 0.555 nan 8.280 nan 0.000 0.430 146 N N 2.635 121.241 118.700 -0.157 0.000 2.524 146 N HA 0.277 5.020 4.740 0.005 0.000 0.283 146 N C -0.589 174.992 175.510 0.118 0.000 1.142 146 N CA -0.227 52.810 53.050 -0.022 0.000 0.984 146 N CB 1.616 40.047 38.487 -0.094 0.000 1.155 146 N HN 0.524 nan 8.380 nan 0.000 0.467 147 S N 1.272 117.043 115.700 0.119 0.000 2.573 147 S HA 0.110 4.583 4.470 0.005 0.000 0.277 147 S C 0.169 174.846 174.600 0.128 0.000 1.346 147 S CA -0.241 58.027 58.200 0.113 0.000 1.034 147 S CB 0.129 63.354 63.200 0.042 0.000 0.879 147 S HN 0.686 nan 8.310 nan 0.000 0.528 148 H N -0.075 118.993 119.070 -0.003 0.000 3.014 148 H HA 0.445 5.004 4.556 0.005 0.000 0.337 148 H C -1.777 173.480 175.328 -0.119 0.000 1.320 148 H CA -1.108 54.913 56.048 -0.046 0.000 1.128 148 H CB 0.699 30.444 29.762 -0.028 0.000 1.862 148 H HN 0.453 nan 8.280 nan 0.000 0.536 149 N N 0.527 119.140 118.700 -0.146 0.000 2.399 149 N HA 0.308 5.051 4.740 0.005 0.000 0.295 149 N C -0.653 174.591 175.510 -0.443 0.000 1.048 149 N CA -0.653 52.156 53.050 -0.401 0.000 0.886 149 N CB 2.654 40.696 38.487 -0.742 0.000 1.185 149 N HN 0.337 nan 8.380 nan 0.000 0.487 150 V N 3.225 122.822 119.914 -0.528 0.000 2.348 150 V HA 0.240 4.364 4.120 0.005 0.000 0.270 150 V C -0.727 175.163 176.094 -0.340 0.000 1.037 150 V CA -0.570 61.428 62.300 -0.503 0.000 0.872 150 V CB -0.605 30.881 31.823 -0.563 0.000 1.002 150 V HN 0.465 nan 8.190 nan 0.000 0.464 151 Y N 5.224 125.582 120.300 0.096 0.000 2.383 151 Y HA 0.540 5.093 4.550 0.005 0.000 0.344 151 Y C 0.426 176.349 175.900 0.038 0.000 0.986 151 Y CA -0.421 57.722 58.100 0.070 0.000 1.175 151 Y CB 0.795 39.300 38.460 0.074 0.000 1.152 151 Y HN 0.445 nan 8.280 nan 0.000 0.511 152 I N 3.482 124.061 120.570 0.015 0.000 2.460 152 I HA 0.487 4.660 4.170 0.005 0.000 0.298 152 I C -0.283 175.817 176.117 -0.028 0.000 0.989 152 I CA -0.391 60.864 61.300 -0.075 0.000 1.173 152 I CB 1.882 39.693 38.000 -0.315 0.000 1.338 152 I HN 0.558 nan 8.210 nan 0.000 0.456 153 T N 3.584 118.143 114.554 0.007 0.000 2.900 153 T HA 0.571 4.924 4.350 0.005 0.000 0.303 153 T C -0.318 174.373 174.700 -0.015 0.000 1.142 153 T CA -0.589 61.529 62.100 0.029 0.000 1.007 153 T CB 1.918 70.817 68.868 0.051 0.000 1.156 153 T HN 0.660 nan 8.240 nan 0.000 0.490 154 A N 1.210 124.032 122.820 0.002 0.000 2.407 154 A HA 0.529 4.852 4.320 0.005 0.000 0.248 154 A C -0.089 177.466 177.584 -0.049 0.000 1.082 154 A CA -0.163 51.849 52.037 -0.042 0.000 0.785 154 A CB 0.094 19.094 19.000 0.001 0.000 1.020 154 A HN 0.751 nan 8.150 nan 0.000 0.489 155 D N 1.069 121.414 120.400 -0.092 0.000 2.432 155 D HA 0.227 4.870 4.640 0.005 0.000 0.265 155 D C 0.682 176.952 176.300 -0.050 0.000 1.160 155 D CA -0.334 53.629 54.000 -0.061 0.000 0.911 155 D CB 0.469 41.221 40.800 -0.080 0.000 1.052 155 D HN 0.470 nan 8.370 nan 0.000 0.508 156 K N 1.215 121.602 120.400 -0.021 0.000 2.211 156 K HA -0.079 4.244 4.320 0.005 0.000 0.203 156 K C 1.442 178.040 176.600 -0.002 0.000 1.050 156 K CA 0.753 57.035 56.287 -0.008 0.000 0.945 156 K CB 0.374 32.876 32.500 0.004 0.000 0.732 156 K HN 0.542 nan 8.250 nan 0.000 0.451 157 Q N 0.453 120.252 119.800 -0.001 0.000 2.291 157 Q HA -0.061 4.282 4.340 0.005 0.000 0.205 157 Q C 1.021 177.024 176.000 0.005 0.000 0.970 157 Q CA 0.885 56.691 55.803 0.005 0.000 0.876 157 Q CB 0.179 28.922 28.738 0.008 0.000 0.935 157 Q HN 0.173 nan 8.270 nan 0.000 0.455 158 K N 0.260 120.657 120.400 -0.006 0.000 2.414 158 K HA 0.082 4.405 4.320 0.005 0.000 0.204 158 K C -0.069 176.532 176.600 0.001 0.000 1.026 158 K CA -0.258 56.028 56.287 -0.003 0.000 1.108 158 K CB 0.457 32.949 32.500 -0.014 0.000 0.855 158 K HN 0.036 nan 8.250 nan 0.000 0.517 159 N N 1.214 119.916 118.700 0.003 0.000 2.727 159 N HA -0.189 4.555 4.740 0.005 0.000 0.249 159 N C -0.316 175.214 175.510 0.034 0.000 1.048 159 N CA 1.104 54.174 53.050 0.033 0.000 0.714 159 N CB -0.853 37.672 38.487 0.064 0.000 0.959 159 N HN 0.545 nan 8.380 nan 0.000 0.544 160 G N -1.224 107.497 108.800 -0.131 0.000 2.896 160 G HA2 0.710 4.673 3.960 0.005 0.000 0.247 160 G HA3 0.710 4.673 3.960 0.005 0.000 0.247 160 G C -0.678 173.848 174.900 -0.625 0.000 1.187 160 G CA -0.248 44.558 45.100 -0.489 0.000 0.837 160 G HN 0.628 nan 8.290 nan 0.000 0.559 161 I N -2.801 117.320 120.570 -0.748 0.000 3.074 161 I HA 0.830 5.003 4.170 0.005 0.000 0.310 161 I C -1.258 174.677 176.117 -0.302 0.000 1.153 161 I CA -1.256 59.740 61.300 -0.507 0.000 0.993 161 I CB 2.566 40.176 38.000 -0.649 0.000 1.237 161 I HN 0.371 nan 8.210 nan 0.000 0.443 162 K N 1.874 122.176 120.400 -0.164 0.000 2.340 162 K HA 0.925 5.248 4.320 0.005 0.000 0.244 162 K C -1.178 175.421 176.600 -0.002 0.000 0.973 162 K CA -0.930 55.300 56.287 -0.094 0.000 0.828 162 K CB 2.375 34.882 32.500 0.011 0.000 1.226 162 K HN 0.851 nan 8.250 nan 0.000 0.437 163 A N 1.600 124.450 122.820 0.050 0.000 2.539 163 A HA 0.609 4.932 4.320 0.005 0.000 0.296 163 A C -1.527 176.246 177.584 0.316 0.000 1.073 163 A CA -0.858 51.303 52.037 0.206 0.000 0.700 163 A CB 1.293 20.452 19.000 0.265 0.000 1.296 163 A HN 0.715 nan 8.150 nan 0.000 0.405 164 N N 0.386 119.336 118.700 0.416 0.000 2.287 164 N HA 0.782 5.525 4.740 0.005 0.000 0.289 164 N C -1.623 174.219 175.510 0.552 0.000 1.066 164 N CA -0.015 53.265 53.050 0.385 0.000 0.841 164 N CB 2.456 41.104 38.487 0.269 0.000 1.599 164 N HN 0.712 nan 8.380 nan 0.000 0.476 165 F N -1.138 118.928 119.950 0.193 0.000 2.807 165 F HA 0.540 5.070 4.527 0.005 0.000 0.316 165 F C -1.542 174.291 175.800 0.054 0.000 1.162 165 F CA -1.109 56.986 58.000 0.158 0.000 0.910 165 F CB 1.148 40.212 39.000 0.108 0.000 1.314 165 F HN 0.036 nan 8.300 nan 0.000 0.454 166 K N 2.233 122.719 120.400 0.143 0.000 2.376 166 K HA 0.644 4.968 4.320 0.005 0.000 0.257 166 K C -1.427 175.122 176.600 -0.084 0.000 0.939 166 K CA -0.752 55.519 56.287 -0.027 0.000 0.809 166 K CB 2.207 34.703 32.500 -0.006 0.000 1.121 166 K HN 0.460 nan 8.250 nan 0.000 0.425 167 I N 3.070 123.501 120.570 -0.231 0.000 2.359 167 I HA 0.316 4.489 4.170 0.005 0.000 0.294 167 I C -0.024 175.860 176.117 -0.389 0.000 0.987 167 I CA -0.710 60.354 61.300 -0.393 0.000 1.225 167 I CB 1.484 39.167 38.000 -0.528 0.000 1.366 167 I HN 0.485 nan 8.210 nan 0.000 0.466 168 R N 5.235 125.512 120.500 -0.372 0.000 2.239 168 R HA 0.334 4.677 4.340 0.005 0.000 0.332 168 R C -0.662 175.454 176.300 -0.306 0.000 0.988 168 R CA -0.629 55.316 56.100 -0.259 0.000 0.859 168 R CB 0.759 30.979 30.300 -0.134 0.000 1.148 168 R HN 0.445 nan 8.270 nan 0.000 0.482 169 H N 2.183 121.214 119.070 -0.066 0.000 2.668 169 H HA 0.136 4.695 4.556 0.005 0.000 0.303 169 H C -0.076 175.243 175.328 -0.016 0.000 1.074 169 H CA -0.451 55.569 56.048 -0.047 0.000 1.406 169 H CB 0.760 30.549 29.762 0.045 0.000 1.442 169 H HN 0.353 nan 8.280 nan 0.000 0.482 170 N N 4.052 122.811 118.700 0.099 0.000 2.475 170 N HA 0.074 4.817 4.740 0.005 0.000 0.267 170 N C 0.455 176.013 175.510 0.081 0.000 1.169 170 N CA 0.048 53.140 53.050 0.069 0.000 0.947 170 N CB 1.026 39.544 38.487 0.051 0.000 1.061 170 N HN 0.465 nan 8.380 nan 0.000 0.466 171 I N 1.110 121.719 120.570 0.065 0.000 2.532 171 I HA 0.025 4.198 4.170 0.005 0.000 0.292 171 I C 1.881 178.026 176.117 0.048 0.000 1.014 171 I CA -0.533 60.800 61.300 0.055 0.000 1.340 171 I CB 0.995 39.023 38.000 0.048 0.000 1.422 171 I HN 0.564 nan 8.210 nan 0.000 0.528 172 E N 2.797 123.025 120.200 0.046 0.000 2.401 172 E HA -0.226 4.128 4.350 0.005 0.000 0.199 172 E C 0.353 176.974 176.600 0.034 0.000 1.023 172 E CA 1.028 57.454 56.400 0.043 0.000 0.859 172 E CB -0.221 29.504 29.700 0.042 0.000 0.780 172 E HN 0.773 nan 8.360 nan 0.000 0.523 173 D N -0.364 120.054 120.400 0.031 0.000 2.363 173 D HA 0.113 4.756 4.640 0.005 0.000 0.214 173 D C 1.298 177.612 176.300 0.023 0.000 1.093 173 D CA 0.368 54.383 54.000 0.025 0.000 0.837 173 D CB 0.446 41.259 40.800 0.022 0.000 0.948 173 D HN 0.289 nan 8.370 nan 0.000 0.507 174 G N -0.489 108.327 108.800 0.026 0.000 2.175 174 G HA2 -0.275 3.688 3.960 0.005 0.000 0.244 174 G HA3 -0.275 3.688 3.960 0.005 0.000 0.244 174 G C 0.417 175.330 174.900 0.022 0.000 0.982 174 G CA 0.352 45.467 45.100 0.024 0.000 0.641 174 G HN 0.599 nan 8.290 nan 0.000 0.527 175 S N -1.014 114.701 115.700 0.025 0.000 2.671 175 S HA 0.783 5.256 4.470 0.005 0.000 0.272 175 S C 0.452 175.070 174.600 0.030 0.000 1.174 175 S CA 0.323 58.537 58.200 0.024 0.000 1.004 175 S CB 1.259 64.473 63.200 0.023 0.000 1.077 175 S HN 1.575 nan 8.310 nan 0.000 0.553 176 V N 1.172 121.104 119.914 0.029 0.000 2.656 176 V HA 0.684 4.808 4.120 0.005 0.000 0.307 176 V C -1.024 175.101 176.094 0.052 0.000 1.051 176 V CA -0.986 61.335 62.300 0.035 0.000 0.893 176 V CB 1.356 33.185 31.823 0.011 0.000 0.999 176 V HN 0.768 nan 8.190 nan 0.000 0.426 177 Q N 3.219 123.074 119.800 0.092 0.000 2.400 177 Q HA 0.588 4.931 4.340 0.005 0.000 0.255 177 Q C -1.053 175.028 176.000 0.135 0.000 1.008 177 Q CA -0.406 55.481 55.803 0.139 0.000 0.841 177 Q CB 1.397 30.255 28.738 0.201 0.000 1.220 177 Q HN 0.938 nan 8.270 nan 0.000 0.474 178 L N 3.382 124.648 121.223 0.072 0.000 2.380 178 L HA 0.686 5.029 4.340 0.005 0.000 0.273 178 L C -0.940 175.923 176.870 -0.012 0.000 1.138 178 L CA 0.332 55.171 54.840 -0.002 0.000 0.832 178 L CB 1.003 43.047 42.059 -0.025 0.000 1.124 178 L HN 0.735 nan 8.230 nan 0.000 0.454 179 A N 4.541 127.281 122.820 -0.132 0.000 2.409 179 A HA 0.412 4.735 4.320 0.005 0.000 0.300 179 A C -0.884 176.573 177.584 -0.213 0.000 1.273 179 A CA -0.738 51.102 52.037 -0.328 0.000 0.774 179 A CB -0.031 18.729 19.000 -0.400 0.000 1.144 179 A HN 0.705 nan 8.150 nan 0.000 0.472 180 D N 2.006 122.258 120.400 -0.248 0.000 2.383 180 D HA 0.244 4.888 4.640 0.005 0.000 0.252 180 D C -0.567 175.582 176.300 -0.252 0.000 1.166 180 D CA 0.925 54.816 54.000 -0.182 0.000 0.879 180 D CB 0.598 41.305 40.800 -0.154 0.000 1.164 180 D HN 0.548 nan 8.370 nan 0.000 0.462 181 H N 1.450 120.232 119.070 -0.480 0.000 2.481 181 H HA 0.256 4.816 4.556 0.005 0.000 0.333 181 H C -0.869 174.284 175.328 -0.290 0.000 1.066 181 H CA -0.518 55.187 56.048 -0.571 0.000 1.209 181 H CB 0.800 29.737 29.762 -1.374 0.000 1.445 181 H HN 0.299 nan 8.280 nan 0.000 0.488 182 Y N 2.665 122.869 120.300 -0.160 0.000 2.350 182 Y HA 0.382 4.934 4.550 0.004 0.000 0.338 182 Y C -0.929 174.978 175.900 0.011 0.000 0.961 182 Y CA -0.802 57.267 58.100 -0.052 0.000 1.100 182 Y CB 1.428 39.858 38.460 -0.050 0.000 1.179 182 Y HN 0.658 nan 8.280 nan 0.000 0.454 183 Q N 5.116 124.624 119.800 -0.487 0.000 2.359 183 Q HA 0.526 4.869 4.340 0.005 0.000 0.274 183 Q C -1.938 173.789 176.000 -0.455 0.000 1.074 183 Q CA -0.781 54.839 55.803 -0.304 0.000 0.810 183 Q CB 2.136 30.913 28.738 0.065 0.000 1.342 183 Q HN 0.835 nan 8.270 nan 0.000 0.427 184 Q N 2.206 121.832 119.800 -0.290 0.000 2.347 184 Q HA 0.499 4.842 4.340 0.005 0.000 0.271 184 Q C -1.538 174.405 176.000 -0.095 0.000 1.064 184 Q CA -0.925 54.747 55.803 -0.218 0.000 0.800 184 Q CB 2.258 30.878 28.738 -0.198 0.000 1.304 184 Q HN 0.566 nan 8.270 nan 0.000 0.438 185 N N 0.683 119.296 118.700 -0.145 0.000 2.258 185 N HA 0.557 5.300 4.740 0.005 0.000 0.299 185 N C -1.458 173.990 175.510 -0.104 0.000 1.047 185 N CA -0.492 52.508 53.050 -0.084 0.000 0.814 185 N CB 2.394 40.762 38.487 -0.200 0.000 1.413 185 N HN 0.442 nan 8.380 nan 0.000 0.478 186 T N 0.557 115.183 114.554 0.119 0.000 2.916 186 T HA 0.565 4.918 4.350 0.005 0.000 0.298 186 T C -3.032 171.855 174.700 0.311 0.000 1.031 186 T CA -2.096 60.102 62.100 0.163 0.000 0.993 186 T CB 1.287 70.204 68.868 0.082 0.000 1.045 186 T HN 0.183 nan 8.240 nan 0.000 0.454 187 P HA 0.339 nan 4.420 nan 0.000 0.275 187 P C 0.773 178.170 177.300 0.160 0.000 1.228 187 P CA -0.320 62.936 63.100 0.260 0.000 0.786 187 P CB 0.945 32.751 31.700 0.176 0.000 0.927 188 I N 0.374 121.021 120.570 0.128 0.000 2.480 188 I HA 0.019 4.192 4.170 0.005 0.000 0.251 188 I C 1.662 177.812 176.117 0.056 0.000 1.124 188 I CA 0.829 62.178 61.300 0.081 0.000 1.444 188 I CB -0.523 37.513 38.000 0.060 0.000 1.098 188 I HN 0.425 nan 8.210 nan 0.000 0.428 189 G N 0.789 109.616 108.800 0.046 0.000 2.588 189 G HA2 0.124 4.087 3.960 0.005 0.000 0.281 189 G HA3 0.124 4.087 3.960 0.005 0.000 0.281 189 G C 0.008 174.926 174.900 0.031 0.000 1.236 189 G CA -0.081 45.036 45.100 0.029 0.000 0.969 189 G HN 0.348 nan 8.290 nan 0.000 0.504 190 D N -1.097 119.315 120.400 0.020 0.000 2.431 190 D HA 0.148 4.791 4.640 0.005 0.000 0.213 190 D C 1.153 177.461 176.300 0.012 0.000 1.130 190 D CA -0.099 53.913 54.000 0.021 0.000 0.834 190 D CB -0.112 40.699 40.800 0.018 0.000 0.985 190 D HN 0.499 nan 8.370 nan 0.000 0.504 191 G N 1.832 110.633 108.800 0.003 0.000 2.606 191 G HA2 0.387 4.350 3.960 0.005 0.000 0.252 191 G HA3 0.387 4.350 3.960 0.005 0.000 0.252 191 G C -2.079 172.817 174.900 -0.008 0.000 1.206 191 G CA -0.833 44.263 45.100 -0.007 0.000 0.861 191 G HN 0.017 nan 8.290 nan 0.000 0.561 192 P HA 0.247 nan 4.420 nan 0.000 0.269 192 P C -0.040 177.243 177.300 -0.028 0.000 1.209 192 P CA -0.084 63.009 63.100 -0.012 0.000 0.776 192 P CB 1.219 32.908 31.700 -0.018 0.000 0.876 193 V N 0.278 120.186 119.914 -0.010 0.000 3.126 193 V HA 0.537 4.660 4.120 0.005 0.000 0.314 193 V C -0.302 175.792 176.094 0.000 0.000 1.138 193 V CA -1.334 60.944 62.300 -0.037 0.000 1.034 193 V CB 1.667 33.488 31.823 -0.004 0.000 1.075 193 V HN 0.266 nan 8.190 nan 0.000 0.442 194 L N 2.425 123.636 121.223 -0.019 0.000 2.281 194 L HA 0.480 4.823 4.340 0.005 0.000 0.285 194 L C -0.584 176.343 176.870 0.095 0.000 1.074 194 L CA -0.254 54.581 54.840 -0.007 0.000 0.817 194 L CB 0.977 42.983 42.059 -0.088 0.000 1.168 194 L HN 0.500 nan 8.230 nan 0.000 0.434 195 L N 6.397 127.657 121.223 0.062 0.000 2.262 195 L HA 0.455 4.798 4.340 0.005 0.000 0.288 195 L C -1.925 174.999 176.870 0.091 0.000 1.035 195 L CA -1.733 53.146 54.840 0.066 0.000 0.820 195 L CB 1.174 43.256 42.059 0.038 0.000 1.204 195 L HN 0.408 nan 8.230 nan 0.000 0.424 196 P HA 0.216 nan 4.420 nan 0.000 0.279 196 P C -0.980 176.496 177.300 0.293 0.000 1.252 196 P CA -0.622 62.668 63.100 0.316 0.000 0.811 196 P CB 1.268 33.194 31.700 0.377 0.000 1.035 197 D N 0.721 121.332 120.400 0.352 0.000 2.361 197 D HA 0.076 4.719 4.640 0.005 0.000 0.239 197 D C 0.348 176.758 176.300 0.184 0.000 1.200 197 D CA 0.268 54.355 54.000 0.145 0.000 0.915 197 D CB 0.052 40.858 40.800 0.010 0.000 1.170 197 D HN 0.261 nan 8.370 nan 0.000 0.444 198 N N 1.738 120.521 118.700 0.139 0.000 2.412 198 N HA 0.047 4.790 4.740 0.005 0.000 0.258 198 N C 0.218 175.865 175.510 0.227 0.000 1.236 198 N CA 0.540 53.686 53.050 0.160 0.000 0.882 198 N CB 0.192 38.749 38.487 0.117 0.000 1.066 198 N HN 0.495 nan 8.380 nan 0.000 0.465 199 H N -0.738 118.389 119.070 0.094 0.000 2.883 199 H HA 0.371 4.930 4.556 0.005 0.000 0.277 199 H C -1.361 174.075 175.328 0.179 0.000 1.451 199 H CA -0.860 55.235 56.048 0.078 0.000 1.157 199 H CB 0.661 30.377 29.762 -0.077 0.000 1.851 199 H HN 0.525 nan 8.280 nan 0.000 0.566 200 Y N -0.361 119.893 120.300 -0.076 0.000 2.609 200 Y HA 0.690 5.243 4.550 0.005 0.000 0.342 200 Y C -1.540 174.234 175.900 -0.210 0.000 1.058 200 Y CA -1.495 56.438 58.100 -0.279 0.000 1.055 200 Y CB 1.602 39.790 38.460 -0.454 0.000 1.292 200 Y HN 0.472 nan 8.280 nan 0.000 0.476 201 L N 2.700 123.829 121.223 -0.157 0.000 2.287 201 L HA 0.486 4.830 4.340 0.005 0.000 0.287 201 L C 0.074 176.850 176.870 -0.157 0.000 1.022 201 L CA -0.889 53.827 54.840 -0.207 0.000 0.814 201 L CB 1.773 43.708 42.059 -0.206 0.000 1.217 201 L HN 0.787 nan 8.230 nan 0.000 0.420 202 S N 2.177 117.804 115.700 -0.122 0.000 2.439 202 S HA 0.445 4.918 4.470 0.005 0.000 0.282 202 S C -0.158 174.338 174.600 -0.175 0.000 1.170 202 S CA -0.337 57.813 58.200 -0.084 0.000 1.054 202 S CB 0.299 63.509 63.200 0.016 0.000 0.956 202 S HN 0.608 nan 8.310 nan 0.000 0.490 203 T N 5.414 119.783 114.554 -0.309 0.000 2.807 203 T HA 0.511 4.864 4.350 0.005 0.000 0.279 203 T C -1.062 173.534 174.700 -0.173 0.000 0.993 203 T CA -0.666 61.248 62.100 -0.310 0.000 0.970 203 T CB 1.562 70.071 68.868 -0.597 0.000 0.950 203 T HN 0.622 nan 8.240 nan 0.000 0.441 204 Q N 1.353 121.142 119.800 -0.019 0.000 2.337 204 Q HA 0.709 5.052 4.340 0.005 0.000 0.270 204 Q C -1.075 174.977 176.000 0.088 0.000 1.043 204 Q CA -0.591 55.258 55.803 0.077 0.000 0.794 204 Q CB 2.261 31.067 28.738 0.113 0.000 1.281 204 Q HN 0.630 nan 8.270 nan 0.000 0.446 205 S N 0.760 116.521 115.700 0.103 0.000 2.541 205 S HA 0.915 5.388 4.470 0.005 0.000 0.280 205 S C -1.368 173.250 174.600 0.030 0.000 1.112 205 S CA -0.889 57.307 58.200 -0.007 0.000 0.925 205 S CB 1.813 64.884 63.200 -0.215 0.000 1.067 205 S HN 0.633 nan 8.310 nan 0.000 0.479 206 A N 2.980 125.786 122.820 -0.024 0.000 2.343 206 A HA 0.802 5.125 4.320 0.005 0.000 0.308 206 A C -0.979 176.567 177.584 -0.063 0.000 1.092 206 A CA -0.693 51.341 52.037 -0.005 0.000 0.751 206 A CB 0.580 19.601 19.000 0.036 0.000 1.203 206 A HN 0.765 nan 8.150 nan 0.000 0.452 207 L N 2.188 123.353 121.223 -0.095 0.000 2.325 207 L HA 0.820 5.164 4.340 0.005 0.000 0.278 207 L C 0.439 177.323 176.870 0.023 0.000 1.023 207 L CA -0.518 54.215 54.840 -0.178 0.000 0.811 207 L CB 1.845 43.531 42.059 -0.622 0.000 1.249 207 L HN 0.894 nan 8.230 nan 0.000 0.431 208 S N 0.984 116.791 115.700 0.178 0.000 2.752 208 S HA 0.696 5.169 4.470 0.005 0.000 0.284 208 S C -1.322 173.432 174.600 0.256 0.000 1.189 208 S CA -1.132 57.225 58.200 0.262 0.000 0.835 208 S CB 2.502 65.782 63.200 0.135 0.000 1.192 208 S HN 0.412 nan 8.310 nan 0.000 0.506 209 K N 0.775 121.270 120.400 0.158 0.000 2.328 209 K HA 0.517 4.840 4.320 0.005 0.000 0.246 209 K C -1.678 175.078 176.600 0.259 0.000 0.955 209 K CA -0.546 55.837 56.287 0.161 0.000 0.817 209 K CB 1.736 34.240 32.500 0.006 0.000 1.208 209 K HN 0.794 nan 8.250 nan 0.000 0.432 210 D N 3.040 123.717 120.400 0.462 0.000 2.313 210 D HA 0.154 4.797 4.640 0.005 0.000 0.239 210 D C -1.453 174.888 176.300 0.070 0.000 1.142 210 D CA -2.105 51.971 54.000 0.127 0.000 0.847 210 D CB 1.223 41.986 40.800 -0.062 0.000 1.082 210 D HN 0.079 nan 8.370 nan 0.000 0.480 211 P HA -0.085 nan 4.420 nan 0.000 0.222 211 P C 0.346 177.646 177.300 -0.001 0.000 1.147 211 P CA 0.640 63.757 63.100 0.029 0.000 0.790 211 P CB 0.477 32.189 31.700 0.020 0.000 0.780 212 N N -0.230 118.453 118.700 -0.029 0.000 2.280 212 N HA 0.013 4.756 4.740 0.005 0.000 0.192 212 N C 0.305 175.767 175.510 -0.080 0.000 1.109 212 N CA 0.264 53.287 53.050 -0.045 0.000 0.855 212 N CB 0.222 38.684 38.487 -0.041 0.000 0.974 212 N HN 0.241 nan 8.380 nan 0.000 0.482 213 E N 1.060 121.180 120.200 -0.134 0.000 2.146 213 E HA 0.199 4.552 4.350 0.005 0.000 0.282 213 E C 0.292 176.821 176.600 -0.118 0.000 0.989 213 E CA -0.133 56.129 56.400 -0.231 0.000 0.799 213 E CB 0.924 30.245 29.700 -0.631 0.000 1.088 213 E HN -0.087 nan 8.360 nan 0.000 0.397 214 K N 3.100 123.458 120.400 -0.070 0.000 2.361 214 K HA 0.209 4.532 4.320 0.005 0.000 0.194 214 K C 0.268 176.874 176.600 0.010 0.000 1.032 214 K CA -0.052 56.226 56.287 -0.014 0.000 1.048 214 K CB 0.431 32.920 32.500 -0.018 0.000 0.842 214 K HN 0.337 nan 8.250 nan 0.000 0.526 215 R N 1.564 122.060 120.500 -0.008 0.000 2.707 215 R HA 0.027 4.370 4.340 0.005 0.000 0.270 215 R C -0.122 176.260 176.300 0.137 0.000 1.083 215 R CA -0.401 55.718 56.100 0.031 0.000 1.182 215 R CB 0.265 30.567 30.300 0.003 0.000 1.084 215 R HN -0.054 nan 8.270 nan 0.000 0.528 216 D N 1.686 122.144 120.400 0.096 0.000 2.383 216 D HA 0.030 4.673 4.640 0.005 0.000 0.252 216 D C -0.481 175.915 176.300 0.159 0.000 1.166 216 D CA 0.587 54.645 54.000 0.096 0.000 0.879 216 D CB 0.387 41.202 40.800 0.024 0.000 1.164 216 D HN 0.539 nan 8.370 nan 0.000 0.462 217 H N 1.392 120.460 119.070 -0.004 0.000 2.948 217 H HA 0.502 5.061 4.556 0.005 0.000 0.315 217 H C -1.664 173.702 175.328 0.064 0.000 1.360 217 H CA -1.113 54.948 56.048 0.020 0.000 1.125 217 H CB 0.820 30.587 29.762 0.008 0.000 1.844 217 H HN 0.430 nan 8.280 nan 0.000 0.529 218 M N 2.076 121.724 119.600 0.079 0.000 2.322 218 M HA 0.443 4.926 4.480 0.005 0.000 0.286 218 M C -2.087 174.304 176.300 0.151 0.000 1.111 218 M CA -0.740 54.617 55.300 0.096 0.000 0.941 218 M CB 2.106 34.780 32.600 0.124 0.000 1.671 218 M HN 0.382 nan 8.290 nan 0.000 0.470 219 V N 5.146 125.157 119.914 0.162 0.000 2.394 219 V HA 0.585 4.708 4.120 0.005 0.000 0.282 219 V C -0.923 175.188 176.094 0.028 0.000 1.031 219 V CA -0.688 61.674 62.300 0.102 0.000 0.881 219 V CB 1.462 33.360 31.823 0.125 0.000 0.982 219 V HN 0.757 nan 8.190 nan 0.000 0.451 220 L N 6.299 127.505 121.223 -0.029 0.000 2.381 220 L HA 0.712 5.055 4.340 0.005 0.000 0.274 220 L C -1.141 175.655 176.870 -0.123 0.000 0.988 220 L CA -0.433 54.352 54.840 -0.091 0.000 0.824 220 L CB 1.675 43.665 42.059 -0.115 0.000 1.263 220 L HN 0.609 nan 8.230 nan 0.000 0.410 221 L N 4.607 125.747 121.223 -0.138 0.000 2.305 221 L HA 0.669 5.012 4.340 0.005 0.000 0.284 221 L C -0.842 175.879 176.870 -0.249 0.000 1.013 221 L CA 0.177 54.895 54.840 -0.204 0.000 0.819 221 L CB 1.423 43.401 42.059 -0.135 0.000 1.227 221 L HN 0.820 nan 8.230 nan 0.000 0.417 222 E N 3.814 123.780 120.200 -0.389 0.000 2.314 222 E HA 0.525 4.879 4.350 0.005 0.000 0.272 222 E C -1.856 174.431 176.600 -0.522 0.000 0.884 222 E CA -0.562 55.647 56.400 -0.318 0.000 0.753 222 E CB 1.418 30.988 29.700 -0.217 0.000 1.213 222 E HN 0.505 nan 8.360 nan 0.000 0.432 223 F N 2.536 122.448 119.950 -0.064 0.000 2.507 223 F HA 0.523 5.053 4.527 0.005 0.000 0.325 223 F C -0.681 175.069 175.800 -0.082 0.000 1.116 223 F CA -0.821 57.145 58.000 -0.058 0.000 0.930 223 F CB 2.002 40.974 39.000 -0.047 0.000 1.146 223 F HN 0.139 nan 8.300 nan 0.000 0.447 224 V N 2.304 122.274 119.914 0.093 0.000 2.482 224 V HA 0.503 4.626 4.120 0.005 0.000 0.295 224 V C -0.683 175.395 176.094 -0.027 0.000 1.026 224 V CA -0.616 61.674 62.300 -0.016 0.000 0.856 224 V CB 1.920 33.705 31.823 -0.063 0.000 1.001 224 V HN 0.794 nan 8.190 nan 0.000 0.424 225 T N 3.865 118.365 114.554 -0.090 0.000 2.812 225 T HA 0.700 5.053 4.350 0.005 0.000 0.282 225 T C 0.184 174.716 174.700 -0.281 0.000 0.990 225 T CA -0.291 61.722 62.100 -0.144 0.000 0.960 225 T CB 1.750 70.557 68.868 -0.101 0.000 0.948 225 T HN 0.926 nan 8.240 nan 0.000 0.438 226 A N 2.537 125.089 122.820 -0.447 0.000 2.425 226 A HA 0.839 5.162 4.320 0.005 0.000 0.249 226 A C 0.390 177.680 177.584 -0.491 0.000 1.084 226 A CA -0.207 51.463 52.037 -0.612 0.000 0.781 226 A CB 0.012 18.229 19.000 -1.305 0.000 1.019 226 A HN 1.257 nan 8.150 nan 0.000 0.490 227 A N -0.036 122.429 122.820 -0.591 0.000 2.557 227 A HA 0.786 5.109 4.320 0.005 0.000 0.292 227 A C 0.594 177.778 177.584 -0.667 0.000 1.139 227 A CA -0.000 51.673 52.037 -0.606 0.000 0.665 227 A CB 0.044 18.654 19.000 -0.651 0.000 1.285 227 A HN 2.640 nan 8.150 nan 0.000 0.433 228 G N -1.303 107.299 108.800 -0.330 0.000 2.176 228 G HA2 -0.112 3.852 3.960 0.005 0.000 0.232 228 G HA3 -0.112 3.852 3.960 0.005 0.000 0.232 228 G C 0.075 175.007 174.900 0.053 0.000 0.986 228 G CA 0.417 45.521 45.100 0.007 0.000 0.643 228 G HN 0.942 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.574 120.570 0.007 0.000 2.984 229 I HA 0.000 4.173 4.170 0.005 0.000 0.288 229 I CA 0.000 61.314 61.300 0.024 0.000 1.566 229 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494