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 2wcr_1_A DATA FIRST_RESID 34 DATA SEQUENCE NSFLQDVPYW MLQNRSEYIT QGVDSSHIVD GKKTEEIEKI ATKRATIRVA DATA SEQUENCE QNIVHKLKEA YLSKTNRIKQ KITNEMFIQM TQPIYDSLMN VDRLGIYINP DATA SEQUENCE NNEEVFALVR ARGFDKDALS EGLHKMSLDN QAVSILVAKV EEIFKDSV 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.533 175.510 0.039 0.000 1.280 34 N CA 0.000 53.064 53.050 0.023 0.000 0.885 34 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 35 S N -0.043 115.570 115.700 -0.145 0.000 2.456 35 S HA 0.794 5.264 4.470 0.000 0.000 0.316 35 S C -1.606 172.775 174.600 -0.365 0.000 1.089 35 S CA -0.653 57.476 58.200 -0.118 0.000 1.101 35 S CB -0.405 62.736 63.200 -0.098 0.000 0.995 35 S HN 0.367 nan 8.310 nan 0.000 0.468 36 F N 3.262 123.210 119.950 -0.002 0.000 2.563 36 F HA 0.644 5.171 4.527 0.000 0.000 0.316 36 F C -0.623 175.174 175.800 -0.005 0.000 1.076 36 F CA -1.089 56.904 58.000 -0.011 0.000 0.921 36 F CB 1.543 40.535 39.000 -0.015 0.000 1.209 36 F HN 0.315 nan 8.300 nan 0.000 0.462 37 L N 2.466 123.779 121.223 0.150 0.000 2.331 37 L HA 0.526 4.866 4.340 0.000 0.000 0.275 37 L C -0.369 176.548 176.870 0.077 0.000 1.022 37 L CA -0.946 53.952 54.840 0.096 0.000 0.812 37 L CB 1.265 43.355 42.059 0.052 0.000 1.257 37 L HN 0.469 nan 8.230 nan 0.000 0.435 38 Q N 0.686 120.532 119.800 0.077 0.000 2.297 38 Q HA 0.355 4.695 4.340 0.000 0.000 0.268 38 Q C -0.754 175.278 176.000 0.054 0.000 1.045 38 Q CA -0.736 55.097 55.803 0.050 0.000 0.861 38 Q CB 1.215 29.981 28.738 0.048 0.000 1.344 38 Q HN 0.540 nan 8.270 nan 0.000 0.452 39 D N -0.072 120.342 120.400 0.022 0.000 2.697 39 D HA -0.128 4.512 4.640 0.000 0.000 0.235 39 D C -0.943 175.345 176.300 -0.019 0.000 1.167 39 D CA 0.566 54.580 54.000 0.023 0.000 0.656 39 D CB -1.202 39.636 40.800 0.062 0.000 1.025 39 D HN 0.154 nan 8.370 nan 0.000 0.419 40 V N 1.636 121.456 119.914 -0.158 0.000 2.383 40 V HA 0.369 4.490 4.120 0.000 0.000 0.275 40 V C -1.147 174.691 176.094 -0.426 0.000 1.036 40 V CA -1.211 60.819 62.300 -0.449 0.000 0.889 40 V CB 1.402 32.921 31.823 -0.506 0.000 0.985 40 V HN 0.099 nan 8.190 nan 0.000 0.459 41 P HA 0.122 nan 4.420 nan 0.000 0.274 41 P C 0.455 177.370 177.300 -0.642 0.000 1.231 41 P CA -0.353 62.433 63.100 -0.525 0.000 0.790 41 P CB 0.624 31.911 31.700 -0.688 0.000 0.951 42 Y N 1.111 121.239 120.300 -0.288 0.000 2.193 42 Y HA -0.190 4.360 4.550 -0.000 0.000 0.285 42 Y C 2.053 177.871 175.900 -0.137 0.000 1.166 42 Y CA 1.023 59.028 58.100 -0.159 0.000 1.181 42 Y CB -1.382 37.077 38.460 -0.002 0.000 0.976 42 Y HN 0.463 nan 8.280 nan 0.000 0.520 43 W N -0.595 120.042 121.300 -1.105 0.000 2.699 43 W HA 0.073 4.733 4.660 0.000 0.000 0.249 43 W C 1.106 177.400 176.519 -0.376 0.000 1.280 43 W CA 0.342 57.229 57.345 -0.764 0.000 1.345 43 W CB -0.723 28.227 29.460 -0.850 0.000 1.128 43 W HN 0.162 nan 8.180 nan 0.000 0.642 44 M N 0.712 119.808 119.600 -0.840 0.000 2.558 44 M HA 0.106 4.586 4.480 0.000 0.000 0.255 44 M C 0.134 176.165 176.300 -0.448 0.000 1.113 44 M CA 0.324 55.170 55.300 -0.756 0.000 1.097 44 M CB -0.733 31.133 32.600 -1.223 0.000 1.426 44 M HN -0.096 nan 8.290 nan 0.000 0.488 45 L N 0.623 121.656 121.223 -0.317 0.000 2.357 45 L HA 0.205 4.545 4.340 0.000 0.000 0.273 45 L C 0.777 177.583 176.870 -0.107 0.000 1.080 45 L CA -0.152 54.570 54.840 -0.196 0.000 0.803 45 L CB 0.567 42.542 42.059 -0.140 0.000 1.174 45 L HN 0.149 nan 8.230 nan 0.000 0.443 46 Q N 2.531 122.277 119.800 -0.091 0.000 2.304 46 Q HA 0.119 4.459 4.340 0.000 0.000 0.301 46 Q C -0.609 175.367 176.000 -0.039 0.000 1.063 46 Q CA 0.450 56.219 55.803 -0.057 0.000 0.947 46 Q CB 0.315 29.021 28.738 -0.053 0.000 1.201 46 Q HN 0.769 nan 8.270 nan 0.000 0.389 47 N N -0.131 118.548 118.700 -0.034 0.000 2.961 47 N HA 0.247 4.987 4.740 0.000 0.000 0.245 47 N C -1.637 173.838 175.510 -0.058 0.000 1.404 47 N CA -0.941 52.090 53.050 -0.031 0.000 0.880 47 N CB 1.427 39.913 38.487 -0.001 0.000 1.461 47 N HN 0.408 nan 8.380 nan 0.000 0.510 48 R N 1.261 121.723 120.500 -0.064 0.000 2.246 48 R HA 0.652 4.992 4.340 0.000 0.000 0.332 48 R C -1.453 174.773 176.300 -0.123 0.000 0.974 48 R CA -0.184 55.867 56.100 -0.081 0.000 0.837 48 R CB 0.139 30.405 30.300 -0.055 0.000 1.145 48 R HN 0.763 nan 8.270 nan 0.000 0.467 49 S N 3.286 118.876 115.700 -0.184 0.000 2.815 49 S HA -0.003 4.467 4.470 0.000 0.000 0.307 49 S C -1.789 172.577 174.600 -0.391 0.000 0.710 49 S CA -0.715 57.274 58.200 -0.351 0.000 0.706 49 S CB 0.728 63.674 63.200 -0.423 0.000 0.933 49 S HN 0.758 nan 8.310 nan 0.000 0.561 50 E N 4.034 124.004 120.200 -0.382 0.000 2.256 50 E HA 0.254 4.604 4.350 0.000 0.000 0.243 50 E C -1.431 175.060 176.600 -0.182 0.000 0.925 50 E CA -0.414 55.848 56.400 -0.230 0.000 0.748 50 E CB 0.592 30.222 29.700 -0.117 0.000 1.206 50 E HN 0.561 nan 8.360 nan 0.000 0.428 51 Y N 2.546 122.834 120.300 -0.021 0.000 2.751 51 Y HA 0.097 4.647 4.550 0.001 0.000 0.333 51 Y C 1.119 176.981 175.900 -0.063 0.000 1.122 51 Y CA -0.791 57.290 58.100 -0.031 0.000 1.367 51 Y CB -0.055 38.404 38.460 -0.001 0.000 1.242 51 Y HN 0.558 nan 8.280 nan 0.000 0.505 52 I N 1.940 122.534 120.570 0.040 0.000 2.286 52 I HA -0.206 3.964 4.170 0.000 0.000 0.248 52 I C 2.177 178.231 176.117 -0.105 0.000 1.115 52 I CA 2.154 63.421 61.300 -0.055 0.000 1.392 52 I CB -0.200 37.740 38.000 -0.100 0.000 1.065 52 I HN 0.571 nan 8.210 nan 0.000 0.418 53 T N -1.752 112.714 114.554 -0.146 0.000 3.129 53 T HA 0.124 4.474 4.350 0.000 0.000 0.251 53 T C 0.766 175.439 174.700 -0.045 0.000 1.117 53 T CA -0.129 61.859 62.100 -0.186 0.000 1.034 53 T CB -0.390 68.294 68.868 -0.307 0.000 0.968 53 T HN 0.415 nan 8.240 nan 0.000 0.526 54 Q N 0.467 120.272 119.800 0.008 0.000 2.235 54 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 54 Q C -0.400 175.617 176.000 0.029 0.000 0.951 54 Q CA -0.910 54.907 55.803 0.022 0.000 0.890 54 Q CB 1.989 30.767 28.738 0.066 0.000 1.279 54 Q HN 0.501 nan 8.270 nan 0.000 0.444 55 G N 0.448 109.254 108.800 0.010 0.000 2.617 55 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 55 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 55 G C -1.250 173.660 174.900 0.017 0.000 1.360 55 G CA -0.307 44.808 45.100 0.025 0.000 0.983 55 G HN 0.367 nan 8.290 nan 0.000 0.496 56 V N 2.506 122.464 119.914 0.073 0.000 2.448 56 V HA 0.647 4.767 4.120 0.000 0.000 0.295 56 V C -0.718 175.485 176.094 0.182 0.000 1.025 56 V CA -0.548 61.841 62.300 0.149 0.000 0.859 56 V CB 1.617 33.595 31.823 0.259 0.000 0.988 56 V HN 0.821 nan 8.190 nan 0.000 0.431 57 D N 1.579 122.091 120.400 0.187 0.000 2.838 57 D HA 0.664 5.304 4.640 0.000 0.000 0.334 57 D C -1.027 175.274 176.300 0.002 0.000 1.315 57 D CA -0.013 54.057 54.000 0.117 0.000 0.917 57 D CB 2.646 43.469 40.800 0.039 0.000 1.435 57 D HN 0.690 nan 8.370 nan 0.000 0.517 58 S N -0.933 114.643 115.700 -0.206 0.000 2.638 58 S HA 0.721 5.191 4.470 0.000 0.000 0.274 58 S C -1.312 173.101 174.600 -0.310 0.000 1.157 58 S CA -0.649 57.272 58.200 -0.465 0.000 0.826 58 S CB 1.808 64.282 63.200 -1.209 0.000 1.139 58 S HN 0.268 nan 8.310 nan 0.000 0.474 59 S N 0.283 115.792 115.700 -0.318 0.000 2.521 59 S HA 0.492 4.963 4.470 0.000 0.000 0.295 59 S C -0.901 173.537 174.600 -0.269 0.000 1.098 59 S CA -0.620 57.458 58.200 -0.204 0.000 0.999 59 S CB 0.530 63.669 63.200 -0.103 0.000 1.034 59 S HN 0.706 nan 8.310 nan 0.000 0.483 60 H N 2.997 121.995 119.070 -0.120 0.000 2.671 60 H HA 0.322 4.878 4.556 0.000 0.000 0.372 60 H C 0.718 176.009 175.328 -0.061 0.000 1.227 60 H CA 0.340 56.335 56.048 -0.088 0.000 1.426 60 H CB 0.599 30.322 29.762 -0.065 0.000 1.480 60 H HN 0.702 nan 8.280 nan 0.000 0.611 61 I N -0.886 119.739 120.570 0.092 0.000 3.004 61 I HA 0.277 4.448 4.170 0.000 0.000 0.287 61 I C -0.388 175.752 176.117 0.038 0.000 1.144 61 I CA -0.509 60.814 61.300 0.040 0.000 1.353 61 I CB 0.630 38.647 38.000 0.028 0.000 1.417 61 I HN 0.013 nan 8.210 nan 0.000 0.602 62 V N 3.056 122.980 119.914 0.017 0.000 2.612 62 V HA 0.179 4.299 4.120 0.000 0.000 0.301 62 V C -0.528 175.569 176.094 0.005 0.000 1.059 62 V CA -0.601 61.705 62.300 0.009 0.000 0.886 62 V CB 1.357 33.184 31.823 0.006 0.000 1.007 62 V HN 0.914 nan 8.190 nan 0.000 0.426 63 D N 3.627 124.029 120.400 0.003 0.000 2.525 63 D HA 0.366 5.007 4.640 0.000 0.000 0.235 63 D C 1.324 177.625 176.300 0.001 0.000 1.137 63 D CA 2.286 56.287 54.000 0.002 0.000 0.868 63 D CB 0.806 41.606 40.800 -0.000 0.000 1.180 63 D HN 1.110 nan 8.370 nan 0.000 0.465 64 G N 2.952 111.753 108.800 0.001 0.000 2.199 64 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 64 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 64 G C 0.102 175.003 174.900 0.001 0.000 0.982 64 G CA 0.307 45.407 45.100 0.001 0.000 0.632 64 G HN 0.583 nan 8.290 nan 0.000 0.529 65 K N 1.181 121.582 120.400 0.001 0.000 2.213 65 K HA 0.412 4.732 4.320 0.000 0.000 0.270 65 K C 0.407 177.008 176.600 0.001 0.000 1.002 65 K CA -0.682 55.606 56.287 0.001 0.000 0.868 65 K CB 1.457 33.957 32.500 0.001 0.000 1.093 65 K HN 0.145 nan 8.250 nan 0.000 0.454 66 K N 1.016 121.416 120.400 0.001 0.000 2.276 66 K HA 0.017 4.337 4.320 0.000 0.000 0.259 66 K C 1.144 177.744 176.600 -0.000 0.000 1.001 66 K CA -0.003 56.285 56.287 0.001 0.000 0.927 66 K CB 0.550 33.051 32.500 0.002 0.000 0.969 66 K HN 0.523 nan 8.250 nan 0.000 0.490 67 T N 1.748 116.301 114.554 -0.001 0.000 2.685 67 T HA -0.189 4.161 4.350 0.000 0.000 0.268 67 T C 1.465 176.165 174.700 -0.000 0.000 1.034 67 T CA 1.620 63.718 62.100 -0.003 0.000 1.149 67 T CB -0.096 68.769 68.868 -0.004 0.000 0.860 67 T HN 0.579 nan 8.240 nan 0.000 0.449 68 E N 0.413 120.615 120.200 0.003 0.000 2.118 68 E HA -0.176 4.174 4.350 0.000 0.000 0.195 68 E C 2.304 178.907 176.600 0.005 0.000 0.992 68 E CA 1.058 57.461 56.400 0.006 0.000 0.804 68 E CB -0.086 29.619 29.700 0.007 0.000 0.741 68 E HN 0.607 nan 8.360 nan 0.000 0.458 69 E N 0.446 120.648 120.200 0.003 0.000 2.106 69 E HA -0.181 4.170 4.350 0.000 0.000 0.192 69 E C 1.939 178.537 176.600 -0.002 0.000 0.984 69 E CA 0.709 57.110 56.400 0.002 0.000 0.806 69 E CB 0.158 29.859 29.700 0.002 0.000 0.750 69 E HN 0.136 nan 8.360 nan 0.000 0.458 70 I N 1.591 122.157 120.570 -0.006 0.000 2.286 70 I HA -0.212 3.959 4.170 0.000 0.000 0.248 70 I C 2.026 178.133 176.117 -0.017 0.000 1.115 70 I CA 1.360 62.650 61.300 -0.016 0.000 1.392 70 I CB -1.151 36.836 38.000 -0.022 0.000 1.065 70 I HN 0.216 nan 8.210 nan 0.000 0.418 71 E N 0.812 121.009 120.200 -0.006 0.000 2.077 71 E HA -0.250 4.101 4.350 0.000 0.000 0.193 71 E C 2.181 178.783 176.600 0.004 0.000 0.989 71 E CA 1.130 57.532 56.400 0.004 0.000 0.800 71 E CB -0.113 29.596 29.700 0.016 0.000 0.746 71 E HN 0.402 nan 8.360 nan 0.000 0.452 72 K N 1.080 121.483 120.400 0.005 0.000 2.063 72 K HA -0.179 4.141 4.320 0.000 0.000 0.208 72 K C 2.047 178.651 176.600 0.007 0.000 1.048 72 K CA 1.296 57.589 56.287 0.009 0.000 0.928 72 K CB -0.087 32.420 32.500 0.011 0.000 0.713 72 K HN 0.071 nan 8.250 nan 0.000 0.442 73 I N 0.817 121.386 120.570 -0.003 0.000 2.252 73 I HA -0.235 3.935 4.170 0.000 0.000 0.245 73 I C 2.507 178.612 176.117 -0.021 0.000 1.102 73 I CA 1.115 62.408 61.300 -0.011 0.000 1.385 73 I CB -0.399 37.591 38.000 -0.018 0.000 1.064 73 I HN 0.260 nan 8.210 nan 0.000 0.414 74 A N 0.457 123.259 122.820 -0.030 0.000 1.902 74 A HA -0.201 4.119 4.320 0.000 0.000 0.217 74 A C 2.385 179.962 177.584 -0.012 0.000 1.181 74 A CA 2.450 54.461 52.037 -0.042 0.000 0.623 74 A CB -1.079 17.893 19.000 -0.046 0.000 0.818 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 T N -0.505 114.050 114.554 0.003 0.000 2.777 75 T HA -0.128 4.222 4.350 0.000 0.000 0.266 75 T C 1.970 176.693 174.700 0.039 0.000 1.040 75 T CA 1.657 63.765 62.100 0.014 0.000 1.141 75 T CB -0.153 68.723 68.868 0.014 0.000 0.868 75 T HN 0.627 nan 8.240 nan 0.000 0.444 76 K N 0.756 121.182 120.400 0.043 0.000 2.097 76 K HA -0.105 4.215 4.320 0.000 0.000 0.206 76 K C 2.483 179.101 176.600 0.029 0.000 1.049 76 K CA 1.112 57.444 56.287 0.074 0.000 0.933 76 K CB -0.021 32.510 32.500 0.052 0.000 0.717 76 K HN -0.006 nan 8.250 nan 0.000 0.442 77 R N 0.568 121.063 120.500 -0.009 0.000 2.092 77 R HA -0.015 4.325 4.340 0.000 0.000 0.231 77 R C 1.845 178.146 176.300 0.003 0.000 1.119 77 R CA 1.634 57.716 56.100 -0.030 0.000 0.970 77 R CB -0.545 29.729 30.300 -0.043 0.000 0.864 77 R HN 0.296 nan 8.270 nan 0.000 0.440 78 A N -1.061 121.772 122.820 0.023 0.000 1.968 78 A HA -0.055 4.265 4.320 0.000 0.000 0.217 78 A C 2.035 179.657 177.584 0.063 0.000 1.169 78 A CA 1.726 53.785 52.037 0.037 0.000 0.638 78 A CB -0.649 18.363 19.000 0.019 0.000 0.812 78 A HN 0.441 nan 8.150 nan 0.000 0.446 79 T N 0.353 114.969 114.554 0.102 0.000 2.812 79 T HA -0.033 4.317 4.350 0.000 0.000 0.264 79 T C 1.772 176.625 174.700 0.256 0.000 1.042 79 T CA 1.352 63.565 62.100 0.189 0.000 1.140 79 T CB -0.371 68.660 68.868 0.272 0.000 0.870 79 T HN 0.425 nan 8.240 nan 0.000 0.445 80 I N 1.084 121.747 120.570 0.156 0.000 2.264 80 I HA -0.190 3.980 4.170 0.000 0.000 0.248 80 I C 2.772 178.930 176.117 0.068 0.000 1.111 80 I CA 1.076 62.402 61.300 0.043 0.000 1.382 80 I CB -0.288 37.607 38.000 -0.175 0.000 1.060 80 I HN 0.071 nan 8.210 nan 0.000 0.418 81 R N 1.191 121.722 120.500 0.052 0.000 2.105 81 R HA -0.135 4.205 4.340 0.000 0.000 0.239 81 R C 2.037 178.369 176.300 0.053 0.000 1.135 81 R CA 1.621 57.748 56.100 0.045 0.000 0.967 81 R CB -0.990 29.335 30.300 0.041 0.000 0.861 81 R HN 0.176 nan 8.270 nan 0.000 0.442 82 V N 0.845 120.803 119.914 0.073 0.000 2.287 82 V HA -0.273 3.847 4.120 0.000 0.000 0.248 82 V C 2.391 178.528 176.094 0.070 0.000 1.053 82 V CA 2.088 64.424 62.300 0.061 0.000 1.027 82 V CB -1.104 30.767 31.823 0.081 0.000 0.646 82 V HN 0.559 nan 8.190 nan 0.000 0.447 83 A N -0.939 121.956 122.820 0.125 0.000 1.902 83 A HA -0.299 4.021 4.320 0.000 0.000 0.217 83 A C 2.176 179.815 177.584 0.091 0.000 1.181 83 A CA 2.010 54.125 52.037 0.130 0.000 0.623 83 A CB -0.506 18.614 19.000 0.200 0.000 0.818 83 A HN 0.643 nan 8.150 nan 0.000 0.443 84 Q N -0.401 119.443 119.800 0.074 0.000 2.124 84 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 84 Q C 1.781 177.815 176.000 0.057 0.000 0.977 84 Q CA 1.425 57.265 55.803 0.062 0.000 0.850 84 Q CB -0.245 28.519 28.738 0.044 0.000 0.901 84 Q HN 0.638 nan 8.270 nan 0.000 0.429 85 N N 0.676 119.392 118.700 0.027 0.000 2.166 85 N HA -0.109 4.631 4.740 0.000 0.000 0.186 85 N C 1.740 177.265 175.510 0.024 0.000 1.019 85 N CA 1.052 54.101 53.050 -0.003 0.000 0.856 85 N CB -0.150 38.317 38.487 -0.033 0.000 0.993 85 N HN 0.269 nan 8.380 nan 0.000 0.426 86 I N 0.203 120.783 120.570 0.017 0.000 2.252 86 I HA -0.177 3.994 4.170 0.000 0.000 0.245 86 I C 2.008 178.154 176.117 0.048 0.000 1.102 86 I CA 0.619 61.923 61.300 0.007 0.000 1.385 86 I CB -0.181 37.814 38.000 -0.008 0.000 1.064 86 I HN -0.100 nan 8.210 nan 0.000 0.414 87 V N 0.485 120.445 119.914 0.076 0.000 2.407 87 V HA -0.345 3.775 4.120 0.000 0.000 0.248 87 V C 2.474 178.576 176.094 0.014 0.000 1.055 87 V CA 2.349 64.704 62.300 0.091 0.000 1.049 87 V CB -0.925 30.971 31.823 0.121 0.000 0.662 87 V HN 0.511 nan 8.190 nan 0.000 0.455 88 H N 0.484 119.517 119.070 -0.061 0.000 2.319 88 H HA -0.150 4.406 4.556 0.000 0.000 0.299 88 H C 2.266 177.526 175.328 -0.113 0.000 1.092 88 H CA 1.739 57.727 56.048 -0.099 0.000 1.302 88 H CB 0.150 29.875 29.762 -0.061 0.000 1.373 88 H HN 0.154 nan 8.280 nan 0.000 0.497 89 K N 0.453 120.898 120.400 0.076 0.000 2.148 89 K HA -0.067 4.253 4.320 0.000 0.000 0.204 89 K C 2.406 178.979 176.600 -0.044 0.000 1.050 89 K CA 0.855 57.152 56.287 0.017 0.000 0.942 89 K CB -0.384 32.133 32.500 0.029 0.000 0.724 89 K HN 0.412 nan 8.250 nan 0.000 0.446 90 L N 0.823 122.026 121.223 -0.034 0.000 2.093 90 L HA -0.152 4.188 4.340 0.000 0.000 0.208 90 L C 2.320 179.103 176.870 -0.145 0.000 1.085 90 L CA 1.266 56.115 54.840 0.015 0.000 0.755 90 L CB -0.360 41.792 42.059 0.155 0.000 0.904 90 L HN 0.157 nan 8.230 nan 0.000 0.435 91 K N 0.141 120.215 120.400 -0.544 0.000 2.057 91 K HA -0.182 4.138 4.320 0.000 0.000 0.207 91 K C 2.002 178.405 176.600 -0.328 0.000 1.049 91 K CA 1.415 57.168 56.287 -0.889 0.000 0.931 91 K CB -0.090 31.868 32.500 -0.902 0.000 0.714 91 K HN 0.360 nan 8.250 nan 0.000 0.440 92 E N 0.532 120.572 120.200 -0.266 0.000 2.072 92 E HA -0.163 4.187 4.350 0.000 0.000 0.191 92 E C 2.091 178.656 176.600 -0.058 0.000 0.985 92 E CA 0.944 57.251 56.400 -0.155 0.000 0.801 92 E CB -0.096 29.515 29.700 -0.150 0.000 0.750 92 E HN 0.322 nan 8.360 nan 0.000 0.452 93 A N 0.861 123.668 122.820 -0.021 0.000 1.908 93 A HA -0.234 4.087 4.320 0.000 0.000 0.218 93 A C 2.048 179.680 177.584 0.080 0.000 1.181 93 A CA 1.489 53.545 52.037 0.033 0.000 0.627 93 A CB -0.821 18.215 19.000 0.059 0.000 0.818 93 A HN 0.424 nan 8.150 nan 0.000 0.445 94 Y N 0.255 120.561 120.300 0.011 0.000 2.224 94 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 94 Y C 1.880 177.802 175.900 0.035 0.000 1.146 94 Y CA 1.740 59.888 58.100 0.080 0.000 1.182 94 Y CB -0.192 38.422 38.460 0.257 0.000 0.983 94 Y HN 0.210 nan 8.280 nan 0.000 0.524 95 L N -0.479 120.754 121.223 0.016 0.000 2.291 95 L HA -0.096 4.244 4.340 0.000 0.000 0.214 95 L C 1.554 178.368 176.870 -0.093 0.000 1.120 95 L CA 0.586 55.385 54.840 -0.068 0.000 0.799 95 L CB -0.546 41.495 42.059 -0.029 0.000 0.925 95 L HN 0.084 nan 8.230 nan 0.000 0.446 96 S N 0.209 115.868 115.700 -0.067 0.000 2.563 96 S HA -0.122 4.348 4.470 0.000 0.000 0.284 96 S C 1.332 175.891 174.600 -0.068 0.000 1.331 96 S CA -0.096 58.071 58.200 -0.054 0.000 1.047 96 S CB 0.836 64.017 63.200 -0.031 0.000 0.859 96 S HN 0.223 nan 8.310 nan 0.000 0.514 97 K N 1.449 121.819 120.400 -0.050 0.000 2.211 97 K HA -0.102 4.218 4.320 0.000 0.000 0.204 97 K C 1.280 177.853 176.600 -0.044 0.000 1.047 97 K CA 1.732 57.990 56.287 -0.048 0.000 0.935 97 K CB -0.382 32.099 32.500 -0.032 0.000 0.728 97 K HN 0.809 nan 8.250 nan 0.000 0.452 98 T N -1.696 112.837 114.554 -0.035 0.000 3.223 98 T HA 0.089 4.440 4.350 0.000 0.000 0.259 98 T C 0.030 174.716 174.700 -0.024 0.000 1.015 98 T CA -0.668 61.418 62.100 -0.024 0.000 0.908 98 T CB -0.473 68.388 68.868 -0.011 0.000 1.054 98 T HN 0.133 nan 8.240 nan 0.000 0.567 99 N N 1.743 120.414 118.700 -0.049 0.000 2.356 99 N HA 0.013 4.753 4.740 0.000 0.000 0.252 99 N C 0.877 176.368 175.510 -0.032 0.000 1.241 99 N CA 0.016 53.036 53.050 -0.051 0.000 0.861 99 N CB 0.559 38.951 38.487 -0.158 0.000 1.075 99 N HN 0.322 nan 8.380 nan 0.000 0.461 100 R N 2.730 123.236 120.500 0.010 0.000 2.397 100 R HA 0.300 4.640 4.340 0.000 0.000 0.241 100 R C -0.039 176.290 176.300 0.047 0.000 0.914 100 R CA -0.254 55.860 56.100 0.022 0.000 1.071 100 R CB 0.234 30.553 30.300 0.032 0.000 1.116 100 R HN 0.532 nan 8.270 nan 0.000 0.524 101 I N 2.342 122.962 120.570 0.085 0.000 2.452 101 I HA -0.011 4.159 4.170 0.000 0.000 0.287 101 I C 0.970 177.161 176.117 0.123 0.000 1.079 101 I CA -0.060 61.326 61.300 0.143 0.000 1.387 101 I CB 0.950 39.125 38.000 0.291 0.000 1.404 101 I HN -0.081 nan 8.210 nan 0.000 0.522 102 K N 4.264 124.721 120.400 0.095 0.000 2.137 102 K HA -0.025 4.295 4.320 0.000 0.000 0.202 102 K C 0.785 177.442 176.600 0.096 0.000 1.052 102 K CA 0.622 56.953 56.287 0.072 0.000 0.961 102 K CB -0.158 32.370 32.500 0.048 0.000 0.741 102 K HN 0.581 nan 8.250 nan 0.000 0.452 103 Q N 2.057 121.919 119.800 0.102 0.000 2.361 103 Q HA -0.043 4.297 4.340 0.000 0.000 0.276 103 Q C -0.304 175.780 176.000 0.141 0.000 1.022 103 Q CA 0.205 56.056 55.803 0.079 0.000 0.898 103 Q CB 0.582 29.338 28.738 0.029 0.000 1.246 103 Q HN -0.036 nan 8.270 nan 0.000 0.410 104 K N 4.535 124.993 120.400 0.097 0.000 2.383 104 K HA 0.179 4.499 4.320 0.000 0.000 0.286 104 K C -1.073 175.515 176.600 -0.021 0.000 1.051 104 K CA 0.057 56.417 56.287 0.122 0.000 0.974 104 K CB 0.292 32.838 32.500 0.076 0.000 0.968 104 K HN 0.520 nan 8.250 nan 0.000 0.475 105 I N 4.940 125.425 120.570 -0.141 0.000 2.418 105 I HA 0.136 4.306 4.170 0.000 0.000 0.287 105 I C 0.381 176.320 176.117 -0.296 0.000 1.008 105 I CA -0.937 60.072 61.300 -0.486 0.000 1.104 105 I CB 1.876 39.218 38.000 -1.096 0.000 1.264 105 I HN 0.738 nan 8.210 nan 0.000 0.438 106 T N 0.607 115.051 114.554 -0.183 0.000 2.847 106 T HA 0.167 4.517 4.350 0.000 0.000 0.279 106 T C 0.851 175.604 174.700 0.088 0.000 0.984 106 T CA -0.485 61.607 62.100 -0.013 0.000 0.988 106 T CB 1.461 70.320 68.868 -0.015 0.000 1.040 106 T HN 0.562 nan 8.240 nan 0.000 0.528 107 N N 0.447 119.241 118.700 0.156 0.000 2.149 107 N HA -0.135 4.605 4.740 0.000 0.000 0.188 107 N C 1.630 177.220 175.510 0.135 0.000 1.019 107 N CA 1.572 54.740 53.050 0.196 0.000 0.857 107 N CB -0.341 38.208 38.487 0.103 0.000 0.997 107 N HN 0.735 nan 8.380 nan 0.000 0.426 108 E N -0.353 119.881 120.200 0.056 0.000 2.110 108 E HA -0.102 4.248 4.350 0.000 0.000 0.193 108 E C 1.982 178.577 176.600 -0.009 0.000 0.988 108 E CA 1.079 57.493 56.400 0.023 0.000 0.804 108 E CB -0.154 29.548 29.700 0.004 0.000 0.745 108 E HN 0.494 nan 8.360 nan 0.000 0.458 109 M N -0.719 118.837 119.600 -0.073 0.000 2.132 109 M HA -0.083 4.397 4.480 0.000 0.000 0.263 109 M C 1.568 177.756 176.300 -0.186 0.000 1.065 109 M CA 1.166 56.363 55.300 -0.171 0.000 1.122 109 M CB -0.251 32.171 32.600 -0.296 0.000 1.365 109 M HN 0.070 nan 8.290 nan 0.000 0.411 110 F N 0.775 120.676 119.950 -0.082 0.000 2.120 110 F HA -0.242 4.285 4.527 0.000 0.000 0.300 110 F C 2.187 177.970 175.800 -0.029 0.000 1.095 110 F CA 1.541 59.502 58.000 -0.066 0.000 1.249 110 F CB -0.751 38.204 39.000 -0.075 0.000 0.995 110 F HN 0.063 nan 8.300 nan 0.000 0.480 111 I N -0.518 120.142 120.570 0.151 0.000 2.226 111 I HA -0.337 3.833 4.170 0.000 0.000 0.245 111 I C 2.314 178.463 176.117 0.053 0.000 1.100 111 I CA 1.391 62.745 61.300 0.089 0.000 1.374 111 I CB -0.634 37.403 38.000 0.062 0.000 1.057 111 I HN 0.226 nan 8.210 nan 0.000 0.413 112 Q N 0.121 119.935 119.800 0.023 0.000 2.226 112 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 112 Q C 2.263 178.273 176.000 0.016 0.000 0.975 112 Q CA 1.342 57.148 55.803 0.004 0.000 0.866 112 Q CB -0.108 28.613 28.738 -0.028 0.000 0.915 112 Q HN 0.555 nan 8.270 nan 0.000 0.440 113 M N -0.324 119.290 119.600 0.024 0.000 2.460 113 M HA -0.126 4.354 4.480 0.000 0.000 0.263 113 M C 1.825 178.174 176.300 0.083 0.000 1.071 113 M CA 0.978 56.305 55.300 0.046 0.000 1.096 113 M CB -0.171 32.464 32.600 0.059 0.000 1.408 113 M HN 0.171 nan 8.290 nan 0.000 0.463 114 T N 0.034 114.639 114.554 0.084 0.000 2.665 114 T HA -0.242 4.109 4.350 0.000 0.000 0.268 114 T C 1.701 176.476 174.700 0.125 0.000 1.035 114 T CA 1.656 63.814 62.100 0.097 0.000 1.151 114 T CB -0.242 68.666 68.868 0.066 0.000 0.862 114 T HN 0.343 nan 8.240 nan 0.000 0.438 115 Q N 1.293 121.153 119.800 0.100 0.000 2.046 115 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 115 Q C -0.724 175.385 176.000 0.181 0.000 0.975 115 Q CA 1.604 57.490 55.803 0.138 0.000 0.836 115 Q CB -1.098 27.688 28.738 0.079 0.000 0.896 115 Q HN 0.359 nan 8.270 nan 0.000 0.428 116 P HA -0.104 nan 4.420 nan 0.000 0.218 116 P C 0.960 178.341 177.300 0.133 0.000 1.149 116 P CA 1.197 64.366 63.100 0.115 0.000 0.817 116 P CB -0.058 31.693 31.700 0.085 0.000 0.785 117 I N -1.696 118.962 120.570 0.146 0.000 2.202 117 I HA -0.259 3.911 4.170 0.000 0.000 0.242 117 I C 2.672 178.892 176.117 0.170 0.000 1.091 117 I CA 1.346 62.738 61.300 0.153 0.000 1.368 117 I CB -0.801 37.279 38.000 0.133 0.000 1.058 117 I HN -0.124 nan 8.210 nan 0.000 0.410 118 Y N 2.099 122.448 120.300 0.081 0.000 2.128 118 Y HA -0.342 4.208 4.550 0.000 0.000 0.284 118 Y C 2.127 178.072 175.900 0.074 0.000 1.154 118 Y CA 1.930 60.075 58.100 0.075 0.000 1.149 118 Y CB -0.413 38.080 38.460 0.055 0.000 0.976 118 Y HN 0.190 nan 8.280 nan 0.000 0.505 119 D N -0.519 119.885 120.400 0.006 0.000 2.218 119 D HA -0.158 4.482 4.640 0.000 0.000 0.204 119 D C 2.391 178.629 176.300 -0.104 0.000 0.976 119 D CA 1.599 55.540 54.000 -0.098 0.000 0.853 119 D CB -0.425 40.409 40.800 0.057 0.000 0.939 119 D HN 0.519 nan 8.370 nan 0.000 0.481 120 S N -0.346 115.348 115.700 -0.011 0.000 2.522 120 S HA 0.004 4.474 4.470 0.000 0.000 0.227 120 S C 1.046 175.657 174.600 0.019 0.000 0.986 120 S CA -0.214 58.005 58.200 0.033 0.000 0.929 120 S CB -0.336 62.963 63.200 0.165 0.000 0.769 120 S HN 0.113 nan 8.310 nan 0.000 0.529 121 L N 1.748 122.954 121.223 -0.030 0.000 2.456 121 L HA 0.331 4.671 4.340 0.000 0.000 0.272 121 L C 0.298 177.132 176.870 -0.060 0.000 1.189 121 L CA 0.293 55.134 54.840 0.002 0.000 0.846 121 L CB 0.343 42.405 42.059 0.005 0.000 1.111 121 L HN 0.304 nan 8.230 nan 0.000 0.475 122 M N 2.355 121.930 119.600 -0.041 0.000 2.591 122 M HA 0.242 4.723 4.480 0.000 0.000 0.306 122 M C 0.256 176.543 176.300 -0.021 0.000 1.190 122 M CA -0.582 54.683 55.300 -0.058 0.000 0.889 122 M CB 1.884 34.427 32.600 -0.095 0.000 1.728 122 M HN 0.634 nan 8.290 nan 0.000 0.458 123 N N 1.029 119.714 118.700 -0.024 0.000 2.688 123 N HA -0.133 4.607 4.740 0.000 0.000 0.258 123 N C -1.520 173.999 175.510 0.015 0.000 1.016 123 N CA -0.356 52.690 53.050 -0.007 0.000 0.747 123 N CB -0.184 38.299 38.487 -0.007 0.000 0.895 123 N HN 0.375 nan 8.380 nan 0.000 0.543 124 V N 1.581 121.501 119.914 0.011 0.000 2.385 124 V HA 0.215 4.335 4.120 0.000 0.000 0.269 124 V C 0.236 176.335 176.094 0.007 0.000 1.043 124 V CA -0.246 62.067 62.300 0.022 0.000 0.906 124 V CB 1.340 33.177 31.823 0.023 0.000 0.995 124 V HN 0.241 nan 8.190 nan 0.000 0.467 125 D N 4.144 124.544 120.400 -0.000 0.000 2.198 125 D HA 0.250 4.890 4.640 0.000 0.000 0.245 125 D C 0.215 176.494 176.300 -0.035 0.000 1.079 125 D CA -0.419 53.572 54.000 -0.015 0.000 0.854 125 D CB 1.628 42.417 40.800 -0.018 0.000 1.148 125 D HN 0.390 nan 8.370 nan 0.000 0.456 126 R N 3.022 123.501 120.500 -0.036 0.000 2.296 126 R HA 0.164 4.504 4.340 0.000 0.000 0.323 126 R C 0.611 176.861 176.300 -0.083 0.000 1.067 126 R CA -0.198 55.865 56.100 -0.061 0.000 0.946 126 R CB 0.283 30.562 30.300 -0.035 0.000 0.991 126 R HN 0.472 nan 8.270 nan 0.000 0.448 127 L N 3.149 124.280 121.223 -0.154 0.000 2.463 127 L HA 0.344 4.684 4.340 0.000 0.000 0.219 127 L C 1.015 177.772 176.870 -0.189 0.000 1.088 127 L CA 0.323 55.062 54.840 -0.168 0.000 0.849 127 L CB 0.599 42.525 42.059 -0.222 0.000 1.012 127 L HN 0.812 nan 8.230 nan 0.000 0.468 128 G N -0.189 108.448 108.800 -0.271 0.000 2.601 128 G HA2 0.530 4.491 3.960 0.000 0.000 0.291 128 G HA3 0.530 4.491 3.960 0.000 0.000 0.291 128 G C -1.771 173.132 174.900 0.005 0.000 1.456 128 G CA -0.340 44.693 45.100 -0.112 0.000 0.804 128 G HN -0.222 nan 8.290 nan 0.000 0.499 129 I N 0.604 121.358 120.570 0.306 0.000 2.619 129 I HA 0.457 4.627 4.170 0.000 0.000 0.292 129 I C -1.562 174.873 176.117 0.530 0.000 1.100 129 I CA -0.916 60.606 61.300 0.371 0.000 1.043 129 I CB 1.986 40.097 38.000 0.185 0.000 1.239 129 I HN 0.644 nan 8.210 nan 0.000 0.420 130 Y N 6.747 127.306 120.300 0.432 0.000 2.406 130 Y HA 0.633 5.183 4.550 0.000 0.000 0.340 130 Y C -1.258 174.776 175.900 0.223 0.000 0.975 130 Y CA -0.811 57.404 58.100 0.192 0.000 1.056 130 Y CB 1.566 39.947 38.460 -0.131 0.000 1.210 130 Y HN 0.404 nan 8.280 nan 0.000 0.448 131 I N 5.997 126.125 120.570 -0.737 0.000 2.378 131 I HA 0.226 4.396 4.170 0.000 0.000 0.291 131 I C -0.433 175.196 176.117 -0.814 0.000 0.992 131 I CA -0.979 60.020 61.300 -0.502 0.000 1.154 131 I CB 1.379 39.238 38.000 -0.236 0.000 1.315 131 I HN 0.621 nan 8.210 nan 0.000 0.448 132 N N 9.259 127.751 118.700 -0.345 0.000 2.405 132 N HA 0.147 4.887 4.740 0.000 0.000 0.260 132 N C -1.868 173.600 175.510 -0.069 0.000 1.152 132 N CA -1.890 51.102 53.050 -0.096 0.000 0.948 132 N CB 1.228 39.832 38.487 0.196 0.000 1.111 132 N HN 0.268 nan 8.380 nan 0.000 0.485 133 P HA -0.002 nan 4.420 nan 0.000 0.230 133 P C 0.440 177.744 177.300 0.007 0.000 1.158 133 P CA 0.705 63.787 63.100 -0.029 0.000 0.769 133 P CB 0.436 32.127 31.700 -0.014 0.000 0.807 134 N N 0.558 119.275 118.700 0.029 0.000 2.207 134 N HA -0.077 4.663 4.740 0.000 0.000 0.182 134 N C 1.181 176.717 175.510 0.043 0.000 1.020 134 N CA 1.295 54.368 53.050 0.038 0.000 0.858 134 N CB -0.644 37.871 38.487 0.046 0.000 0.991 134 N HN 0.320 nan 8.380 nan 0.000 0.427 135 N N -0.046 118.689 118.700 0.059 0.000 2.171 135 N HA 0.037 4.777 4.740 0.000 0.000 0.212 135 N C -0.398 175.151 175.510 0.066 0.000 1.184 135 N CA 0.122 53.220 53.050 0.079 0.000 0.888 135 N CB 0.078 38.645 38.487 0.133 0.000 1.038 135 N HN 0.088 nan 8.380 nan 0.000 0.517 136 E N -0.446 119.769 120.200 0.026 0.000 3.170 136 E HA -0.282 4.069 4.350 0.000 0.000 0.284 136 E C -0.691 175.886 176.600 -0.038 0.000 0.967 136 E CA 0.769 57.164 56.400 -0.009 0.000 0.919 136 E CB -1.545 28.155 29.700 0.001 0.000 1.469 136 E HN 0.704 nan 8.360 nan 0.000 0.444 137 E N 1.007 121.173 120.200 -0.057 0.000 2.415 137 E HA 0.156 4.506 4.350 0.000 0.000 0.263 137 E C -0.600 175.890 176.600 -0.183 0.000 0.995 137 E CA -0.058 56.194 56.400 -0.246 0.000 0.915 137 E CB 0.765 30.242 29.700 -0.370 0.000 0.951 137 E HN -0.007 nan 8.360 nan 0.000 0.449 138 V N 6.463 126.216 119.914 -0.268 0.000 2.347 138 V HA 0.271 4.391 4.120 0.000 0.000 0.280 138 V C -0.511 175.478 176.094 -0.175 0.000 1.021 138 V CA -0.428 61.803 62.300 -0.115 0.000 0.847 138 V CB 0.310 32.088 31.823 -0.074 0.000 0.990 138 V HN 0.529 nan 8.190 nan 0.000 0.444 139 F N 3.055 123.065 119.950 0.099 0.000 2.404 139 F HA 0.760 5.287 4.527 0.000 0.000 0.339 139 F C 0.590 176.554 175.800 0.273 0.000 1.105 139 F CA -0.407 57.723 58.000 0.217 0.000 1.087 139 F CB 1.630 40.849 39.000 0.364 0.000 1.143 139 F HN 0.531 nan 8.300 nan 0.000 0.491 140 A N 3.440 126.441 122.820 0.301 0.000 2.350 140 A HA 0.769 5.089 4.320 0.000 0.000 0.324 140 A C -1.741 175.762 177.584 -0.134 0.000 1.118 140 A CA -0.689 51.394 52.037 0.077 0.000 0.783 140 A CB 1.432 20.441 19.000 0.015 0.000 1.236 140 A HN 0.712 nan 8.150 nan 0.000 0.457 141 L N 3.428 124.314 121.223 -0.561 0.000 2.296 141 L HA 0.762 5.102 4.340 0.000 0.000 0.286 141 L C -0.321 176.329 176.870 -0.366 0.000 1.023 141 L CA -0.336 54.094 54.840 -0.682 0.000 0.812 141 L CB 1.584 42.769 42.059 -1.457 0.000 1.223 141 L HN 0.943 nan 8.230 nan 0.000 0.421 142 V N 2.906 122.699 119.914 -0.202 0.000 3.102 142 V HA 0.758 4.878 4.120 0.000 0.000 0.312 142 V C -0.956 175.095 176.094 -0.073 0.000 1.135 142 V CA -0.904 61.330 62.300 -0.110 0.000 1.022 142 V CB 1.995 33.794 31.823 -0.040 0.000 1.056 142 V HN 0.971 nan 8.190 nan 0.000 0.436 143 R N 2.048 122.523 120.500 -0.040 0.000 2.538 143 R HA 0.781 5.122 4.340 0.000 0.000 0.292 143 R C -0.788 175.536 176.300 0.040 0.000 1.008 143 R CA -0.147 55.947 56.100 -0.011 0.000 0.896 143 R CB 1.939 32.218 30.300 -0.035 0.000 1.187 143 R HN 1.323 nan 8.270 nan 0.000 0.440 144 A N 4.419 127.296 122.820 0.095 0.000 2.269 144 A HA 0.329 4.649 4.320 0.000 0.000 0.302 144 A C 0.494 178.255 177.584 0.295 0.000 1.266 144 A CA -0.595 51.557 52.037 0.191 0.000 0.894 144 A CB 0.591 19.762 19.000 0.285 0.000 1.147 144 A HN 0.963 nan 8.150 nan 0.000 0.537 145 R N 2.073 122.694 120.500 0.201 0.000 2.246 145 R HA 0.182 4.522 4.340 0.000 0.000 0.199 145 R C 0.913 177.337 176.300 0.207 0.000 0.984 145 R CA 0.827 57.040 56.100 0.189 0.000 1.015 145 R CB 0.429 30.779 30.300 0.084 0.000 0.930 145 R HN 0.798 nan 8.270 nan 0.000 0.475 146 G N 0.220 109.058 108.800 0.065 0.000 2.619 146 G HA2 0.468 4.428 3.960 0.000 0.000 0.305 146 G HA3 0.468 4.428 3.960 0.000 0.000 0.305 146 G C -1.577 173.014 174.900 -0.516 0.000 1.330 146 G CA -0.778 44.118 45.100 -0.340 0.000 0.789 146 G HN 0.142 nan 8.290 nan 0.000 0.487 147 F N -1.271 118.205 119.950 -0.789 0.000 2.686 147 F HA 0.740 5.267 4.527 0.000 0.000 0.311 147 F C -1.856 173.768 175.800 -0.293 0.000 1.128 147 F CA -1.231 56.475 58.000 -0.490 0.000 0.946 147 F CB 2.303 40.999 39.000 -0.506 0.000 1.336 147 F HN 0.429 nan 8.300 nan 0.000 0.457 148 D N 2.129 122.257 120.400 -0.452 0.000 2.443 148 D HA 0.262 4.902 4.640 0.000 0.000 0.221 148 D C 0.864 176.859 176.300 -0.509 0.000 1.097 148 D CA 0.216 53.945 54.000 -0.451 0.000 0.865 148 D CB 1.866 42.545 40.800 -0.203 0.000 1.034 148 D HN 0.901 nan 8.370 nan 0.000 0.511 149 K N 3.271 123.211 120.400 -0.766 0.000 2.097 149 K HA -0.147 4.173 4.320 0.000 0.000 0.206 149 K C 1.344 177.867 176.600 -0.130 0.000 1.049 149 K CA 1.494 57.514 56.287 -0.445 0.000 0.933 149 K CB -0.467 31.804 32.500 -0.381 0.000 0.717 149 K HN 0.466 nan 8.250 nan 0.000 0.442 150 D N 0.055 120.369 120.400 -0.144 0.000 2.149 150 D HA 0.008 4.648 4.640 0.000 0.000 0.201 150 D C 2.274 178.552 176.300 -0.037 0.000 0.972 150 D CA 1.444 55.401 54.000 -0.072 0.000 0.835 150 D CB -0.258 40.495 40.800 -0.078 0.000 0.966 150 D HN 0.472 nan 8.370 nan 0.000 0.476 151 A N 1.005 123.797 122.820 -0.047 0.000 1.902 151 A HA -0.134 4.186 4.320 0.000 0.000 0.217 151 A C 2.152 179.757 177.584 0.036 0.000 1.181 151 A CA 0.924 52.955 52.037 -0.010 0.000 0.623 151 A CB -0.653 18.333 19.000 -0.023 0.000 0.818 151 A HN 0.220 nan 8.150 nan 0.000 0.443 152 L N -0.152 121.112 121.223 0.070 0.000 2.017 152 L HA -0.095 4.245 4.340 0.000 0.000 0.208 152 L C 2.564 179.500 176.870 0.109 0.000 1.073 152 L CA 2.591 57.514 54.840 0.138 0.000 0.745 152 L CB -0.980 41.245 42.059 0.277 0.000 0.894 152 L HN 0.349 nan 8.230 nan 0.000 0.432 153 S N -0.776 114.979 115.700 0.090 0.000 2.365 153 S HA -0.248 4.222 4.470 0.000 0.000 0.225 153 S C 1.928 176.576 174.600 0.080 0.000 1.039 153 S CA 1.748 59.994 58.200 0.076 0.000 1.033 153 S CB -0.369 62.856 63.200 0.042 0.000 0.887 153 S HN 0.621 nan 8.310 nan 0.000 0.447 154 E N -0.034 120.202 120.200 0.060 0.000 2.051 154 E HA -0.092 4.258 4.350 0.000 0.000 0.192 154 E C 2.319 178.984 176.600 0.107 0.000 0.991 154 E CA 1.051 57.496 56.400 0.075 0.000 0.799 154 E CB -0.730 28.992 29.700 0.038 0.000 0.748 154 E HN 0.671 nan 8.360 nan 0.000 0.449 155 G N 1.480 110.328 108.800 0.080 0.000 2.422 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 155 G C 1.669 176.607 174.900 0.063 0.000 1.146 155 G CA 0.453 45.596 45.100 0.071 0.000 0.769 155 G HN 0.098 nan 8.290 nan 0.000 0.547 156 L N -0.511 120.756 121.223 0.073 0.000 2.109 156 L HA -0.010 4.330 4.340 0.000 0.000 0.207 156 L C 2.587 179.483 176.870 0.044 0.000 1.086 156 L CA 1.268 56.136 54.840 0.047 0.000 0.760 156 L CB -0.530 41.562 42.059 0.054 0.000 0.910 156 L HN 0.327 nan 8.230 nan 0.000 0.437 157 H N 0.880 119.952 119.070 0.003 0.000 2.352 157 H HA -0.187 4.369 4.556 0.000 0.000 0.299 157 H C 2.064 177.388 175.328 -0.006 0.000 1.097 157 H CA 1.726 57.773 56.048 -0.002 0.000 1.311 157 H CB 0.122 29.885 29.762 0.002 0.000 1.377 157 H HN 0.075 nan 8.280 nan 0.000 0.504 158 K N -0.139 120.232 120.400 -0.048 0.000 2.504 158 K HA -0.014 4.306 4.320 0.000 0.000 0.195 158 K C 0.926 177.463 176.600 -0.105 0.000 1.036 158 K CA 1.040 57.274 56.287 -0.088 0.000 0.984 158 K CB 0.135 32.649 32.500 0.022 0.000 0.788 158 K HN 0.572 nan 8.250 nan 0.000 0.488 159 M N -2.046 117.494 119.600 -0.100 0.000 2.673 159 M HA 0.336 4.816 4.480 0.000 0.000 0.334 159 M C -0.387 175.840 176.300 -0.122 0.000 1.211 159 M CA -0.238 55.007 55.300 -0.092 0.000 0.962 159 M CB 0.803 33.365 32.600 -0.064 0.000 1.343 159 M HN -0.165 nan 8.290 nan 0.000 0.511 160 S N 0.475 116.070 115.700 -0.176 0.000 3.672 160 S HA -0.093 4.377 4.470 0.000 0.000 0.319 160 S C -0.055 174.471 174.600 -0.125 0.000 1.151 160 S CA 0.349 58.448 58.200 -0.168 0.000 0.911 160 S CB -2.198 60.930 63.200 -0.120 0.000 0.939 160 S HN 0.712 nan 8.310 nan 0.000 0.524 161 L N 2.239 123.396 121.223 -0.110 0.000 2.292 161 L HA 0.416 4.757 4.340 0.000 0.000 0.284 161 L C 0.758 177.621 176.870 -0.013 0.000 1.065 161 L CA -0.826 53.973 54.840 -0.068 0.000 0.806 161 L CB 0.629 42.649 42.059 -0.065 0.000 1.175 161 L HN 0.278 nan 8.230 nan 0.000 0.431 162 D N 1.196 121.599 120.400 0.004 0.000 2.377 162 D HA -0.050 4.590 4.640 0.000 0.000 0.245 162 D C 0.609 176.948 176.300 0.064 0.000 1.196 162 D CA -0.427 53.599 54.000 0.044 0.000 0.962 162 D CB 0.536 41.354 40.800 0.031 0.000 1.127 162 D HN 0.388 nan 8.370 nan 0.000 0.471 163 N N -0.869 117.874 118.700 0.072 0.000 2.309 163 N HA -0.201 4.539 4.740 0.000 0.000 0.182 163 N C 1.394 176.935 175.510 0.050 0.000 1.018 163 N CA 0.949 54.036 53.050 0.063 0.000 0.876 163 N CB -0.100 38.414 38.487 0.044 0.000 0.972 163 N HN 0.466 nan 8.380 nan 0.000 0.434 164 Q N -0.042 119.785 119.800 0.046 0.000 2.079 164 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 164 Q C 1.749 177.783 176.000 0.055 0.000 0.974 164 Q CA 1.486 57.317 55.803 0.047 0.000 0.840 164 Q CB -0.254 28.509 28.738 0.043 0.000 0.898 164 Q HN 0.469 nan 8.270 nan 0.000 0.430 165 A N -0.022 122.830 122.820 0.053 0.000 1.873 165 A HA -0.112 4.209 4.320 0.000 0.000 0.215 165 A C 2.322 179.938 177.584 0.054 0.000 1.186 165 A CA 1.549 53.618 52.037 0.054 0.000 0.616 165 A CB -0.742 18.270 19.000 0.020 0.000 0.823 165 A HN 0.252 nan 8.150 nan 0.000 0.442 166 V N 0.021 119.967 119.914 0.052 0.000 2.295 166 V HA -0.233 3.887 4.120 0.000 0.000 0.246 166 V C 2.798 178.936 176.094 0.073 0.000 1.049 166 V CA 2.348 64.686 62.300 0.063 0.000 1.024 166 V CB -0.906 30.962 31.823 0.074 0.000 0.648 166 V HN 0.556 nan 8.190 nan 0.000 0.447 167 S N -0.106 115.634 115.700 0.066 0.000 2.370 167 S HA -0.144 4.326 4.470 0.000 0.000 0.226 167 S C 1.878 176.524 174.600 0.076 0.000 1.033 167 S CA 1.792 60.031 58.200 0.066 0.000 1.011 167 S CB -0.348 62.884 63.200 0.052 0.000 0.852 167 S HN 0.504 nan 8.310 nan 0.000 0.457 168 I N 1.177 121.794 120.570 0.077 0.000 2.202 168 I HA -0.167 4.003 4.170 0.000 0.000 0.242 168 I C 2.092 178.267 176.117 0.098 0.000 1.091 168 I CA 0.981 62.332 61.300 0.085 0.000 1.368 168 I CB -0.396 37.658 38.000 0.090 0.000 1.058 168 I HN 0.221 nan 8.210 nan 0.000 0.410 169 L N -0.041 121.242 121.223 0.100 0.000 2.013 169 L HA -0.244 4.096 4.340 0.000 0.000 0.212 169 L C 2.572 179.505 176.870 0.106 0.000 1.073 169 L CA 1.276 56.179 54.840 0.104 0.000 0.753 169 L CB -0.665 41.447 42.059 0.089 0.000 0.890 169 L HN 0.095 nan 8.230 nan 0.000 0.432 170 V N -0.260 119.728 119.914 0.123 0.000 2.358 170 V HA -0.237 3.884 4.120 0.000 0.000 0.246 170 V C 2.703 178.911 176.094 0.190 0.000 1.047 170 V CA 1.625 64.033 62.300 0.180 0.000 1.035 170 V CB -0.719 31.215 31.823 0.185 0.000 0.658 170 V HN 0.476 nan 8.190 nan 0.000 0.452 171 A N -0.383 122.522 122.820 0.141 0.000 1.940 171 A HA -0.214 4.107 4.320 0.000 0.000 0.219 171 A C 2.296 179.947 177.584 0.112 0.000 1.176 171 A CA 1.642 53.755 52.037 0.128 0.000 0.631 171 A CB -0.391 18.665 19.000 0.095 0.000 0.814 171 A HN 0.412 nan 8.150 nan 0.000 0.446 172 K N -0.312 120.143 120.400 0.091 0.000 2.057 172 K HA -0.067 4.253 4.320 0.000 0.000 0.207 172 K C 1.983 178.607 176.600 0.039 0.000 1.049 172 K CA 1.379 57.706 56.287 0.067 0.000 0.931 172 K CB -0.722 31.819 32.500 0.069 0.000 0.714 172 K HN 0.376 nan 8.250 nan 0.000 0.440 173 V N 1.364 121.282 119.914 0.006 0.000 2.427 173 V HA -0.209 3.911 4.120 0.000 0.000 0.248 173 V C 2.407 178.465 176.094 -0.059 0.000 1.051 173 V CA 1.741 63.964 62.300 -0.130 0.000 1.048 173 V CB -0.411 31.190 31.823 -0.370 0.000 0.666 173 V HN 0.403 nan 8.190 nan 0.000 0.456 174 E N 0.275 120.547 120.200 0.120 0.000 2.077 174 E HA -0.293 4.057 4.350 0.000 0.000 0.193 174 E C 2.257 178.993 176.600 0.228 0.000 0.989 174 E CA 1.661 58.258 56.400 0.328 0.000 0.800 174 E CB -0.106 29.796 29.700 0.335 0.000 0.746 174 E HN 0.715 nan 8.360 nan 0.000 0.452 175 E N 0.168 120.450 120.200 0.137 0.000 2.110 175 E HA -0.194 4.156 4.350 0.000 0.000 0.193 175 E C 2.070 178.713 176.600 0.071 0.000 0.988 175 E CA 1.200 57.658 56.400 0.096 0.000 0.804 175 E CB -0.078 29.661 29.700 0.066 0.000 0.745 175 E HN 0.362 nan 8.360 nan 0.000 0.458 176 I N 0.072 120.660 120.570 0.031 0.000 2.179 176 I HA -0.265 3.905 4.170 0.000 0.000 0.242 176 I C 1.966 178.020 176.117 -0.105 0.000 1.088 176 I CA 1.079 62.338 61.300 -0.069 0.000 1.357 176 I CB -0.289 37.614 38.000 -0.162 0.000 1.051 176 I HN 0.141 nan 8.210 nan 0.000 0.409 177 F N 1.307 121.252 119.950 -0.008 0.000 2.134 177 F HA -0.240 4.287 4.527 0.000 0.000 0.299 177 F C 2.830 178.664 175.800 0.056 0.000 1.097 177 F CA 2.034 60.058 58.000 0.040 0.000 1.264 177 F CB -0.959 38.104 39.000 0.106 0.000 1.001 177 F HN -0.037 nan 8.300 nan 0.000 0.479 178 K N 0.037 120.571 120.400 0.223 0.000 2.009 178 K HA -0.194 4.126 4.320 0.000 0.000 0.210 178 K C 1.719 178.371 176.600 0.088 0.000 1.049 178 K CA 2.138 58.510 56.287 0.142 0.000 0.929 178 K CB -1.349 31.224 32.500 0.121 0.000 0.714 178 K HN 0.213 nan 8.250 nan 0.000 0.440 179 D N 0.185 120.622 120.400 0.061 0.000 2.264 179 D HA -0.015 4.625 4.640 0.000 0.000 0.208 179 D C 1.281 177.600 176.300 0.031 0.000 0.966 179 D CA 1.135 55.157 54.000 0.038 0.000 0.864 179 D CB -0.031 40.784 40.800 0.024 0.000 0.933 179 D HN 0.368 nan 8.370 nan 0.000 0.499 180 S N -0.530 115.180 115.700 0.016 0.000 2.754 180 S HA 0.374 4.845 4.470 0.000 0.000 0.223 180 S C 0.724 175.343 174.600 0.031 0.000 0.951 180 S CA 0.040 58.245 58.200 0.009 0.000 0.954 180 S CB -0.057 63.104 63.200 -0.065 0.000 0.780 180 S HN 0.332 nan 8.310 nan 0.000 0.509 181 V N 0.000 119.942 119.914 0.046 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 nan 62.300 nan 0.000 1.235 181 V CB 0.000 nan 31.823 nan 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556