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 2o01_1_4 DATA FIRST_RESID 34 DATA SEQUENCE PENLRWFVQA ELVNGRWAML GVAGMLLPEV FTSIGIINVP KWYAAGKEEY DATA SEQUENCE FASSSTLFVI EFILSHYVEI RRWQDIKNPG SVNQDPIFKQ YSLPAGEVGY DATA SEQUENCE PGGIFNPLNF APTLEAKEKE IANGRLAMLA FLGFIIQHNV TGKGPFDNLL DATA SEQUENCE QHISDPWHNT IVQTL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.274 177.300 -0.043 0.000 1.155 34 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 34 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 35 E N -1.850 118.315 120.200 -0.058 0.000 2.266 35 E HA 0.755 5.071 4.350 -0.058 0.000 0.268 35 E C 0.621 177.137 176.600 -0.140 0.000 0.879 35 E CA 1.268 57.612 56.400 -0.094 0.000 0.762 35 E CB 0.260 29.911 29.700 -0.081 0.000 1.199 35 E HN 2.232 nan 8.360 nan 0.000 0.422 36 N N -1.810 116.758 118.700 -0.220 0.000 2.004 36 N HA 0.330 5.035 4.740 -0.058 0.000 0.122 36 N C 0.733 175.970 175.510 -0.455 0.000 0.779 36 N CA 3.156 55.978 53.050 -0.380 0.000 0.864 36 N CB -1.494 36.736 38.487 -0.427 0.000 0.804 36 N HN 2.304 nan 8.380 nan 0.000 0.756 37 L N -2.905 117.953 121.223 -0.609 0.000 2.327 37 L HA 1.055 5.360 4.340 -0.058 0.000 0.258 37 L C 1.852 178.589 176.870 -0.223 0.000 1.024 37 L CA 0.570 55.011 54.840 -0.666 0.000 0.825 37 L CB 0.352 41.551 42.059 -1.434 0.000 1.386 37 L HN 2.173 nan 8.230 nan 0.000 0.417 38 R N -0.264 120.205 120.500 -0.052 0.000 4.160 38 R HA 0.014 4.319 4.340 -0.058 0.000 0.201 38 R C 0.899 177.296 176.300 0.162 0.000 2.224 38 R CA 0.913 57.044 56.100 0.051 0.000 1.808 38 R CB -2.084 28.223 30.300 0.011 0.000 1.109 38 R HN 1.021 nan 8.270 nan 0.000 0.625 39 W N -0.390 120.837 121.300 -0.123 0.000 2.329 39 W HA -0.044 4.647 4.660 0.052 0.000 0.324 39 W C 1.439 177.948 176.519 -0.017 0.000 1.222 39 W CA 1.793 59.021 57.345 -0.196 0.000 1.270 39 W CB -0.351 28.897 29.460 -0.355 0.000 1.167 39 W HN 0.435 nan 8.180 nan 0.000 0.467 40 F N -0.695 119.392 119.950 0.229 0.000 2.653 40 F HA 0.029 4.538 4.527 -0.029 0.000 0.288 40 F C 2.151 178.010 175.800 0.098 0.000 1.121 40 F CA 0.559 58.632 58.000 0.122 0.000 1.384 40 F CB -1.328 37.741 39.000 0.114 0.000 1.115 40 F HN -0.179 nan 8.300 nan 0.000 0.599 41 V N 0.080 120.162 119.914 0.280 0.000 2.148 41 V HA -0.544 3.541 4.120 -0.058 0.000 0.159 41 V C 2.062 178.246 176.094 0.150 0.000 0.927 41 V CA 2.804 65.214 62.300 0.184 0.000 1.869 41 V CB -1.812 30.116 31.823 0.176 0.000 0.952 41 V HN 0.438 nan 8.190 nan 0.000 0.434 42 Q N 0.747 120.654 119.800 0.177 0.000 2.047 42 Q HA -0.307 3.999 4.340 -0.058 0.000 0.211 42 Q C 2.433 178.411 176.000 -0.038 0.000 1.005 42 Q CA 3.378 59.228 55.803 0.079 0.000 0.866 42 Q CB -0.655 28.127 28.738 0.074 0.000 0.938 42 Q HN 1.133 nan 8.270 nan 0.000 0.414 43 A N 1.237 123.976 122.820 -0.135 0.000 1.881 43 A HA -0.310 3.975 4.320 -0.058 0.000 0.219 43 A C 2.005 179.476 177.584 -0.187 0.000 1.215 43 A CA 2.139 53.965 52.037 -0.353 0.000 0.648 43 A CB -1.084 17.376 19.000 -0.900 0.000 0.832 43 A HN 0.671 nan 8.150 nan 0.000 0.455 44 E N -0.524 119.636 120.200 -0.066 0.000 2.072 44 E HA -0.160 4.155 4.350 -0.058 0.000 0.190 44 E C 1.981 178.574 176.600 -0.012 0.000 0.982 44 E CA 1.342 57.732 56.400 -0.017 0.000 0.803 44 E CB -0.322 29.404 29.700 0.043 0.000 0.755 44 E HN 0.386 nan 8.360 nan 0.000 0.453 45 L N 1.292 122.520 121.223 0.008 0.000 1.944 45 L HA -0.214 4.092 4.340 -0.058 0.000 0.218 45 L C 2.629 179.490 176.870 -0.016 0.000 1.075 45 L CA 1.745 56.593 54.840 0.015 0.000 0.767 45 L CB -1.230 40.855 42.059 0.044 0.000 0.890 45 L HN 0.010 nan 8.230 nan 0.000 0.434 46 V N 0.492 120.371 119.914 -0.059 0.000 2.257 46 V HA -0.468 3.617 4.120 -0.058 0.000 0.257 46 V C 2.586 178.617 176.094 -0.104 0.000 1.077 46 V CA 2.344 64.569 62.300 -0.125 0.000 1.063 46 V CB -0.965 30.724 31.823 -0.223 0.000 0.664 46 V HN 0.628 nan 8.190 nan 0.000 0.450 47 N N 0.340 118.984 118.700 -0.092 0.000 2.043 47 N HA -0.138 4.567 4.740 -0.058 0.000 0.193 47 N C 1.838 177.356 175.510 0.012 0.000 1.037 47 N CA 1.897 54.920 53.050 -0.045 0.000 0.851 47 N CB -0.744 37.715 38.487 -0.048 0.000 1.027 47 N HN 0.542 nan 8.380 nan 0.000 0.422 48 G N 1.284 110.088 108.800 0.006 0.000 2.443 48 G HA2 -0.198 3.727 3.960 -0.058 0.000 0.219 48 G HA3 -0.198 3.727 3.960 -0.058 0.000 0.219 48 G C 1.704 176.626 174.900 0.038 0.000 1.131 48 G CA 0.227 45.336 45.100 0.015 0.000 0.775 48 G HN 0.263 nan 8.290 nan 0.000 0.547 49 R N -0.318 120.217 120.500 0.059 0.000 2.070 49 R HA -0.088 4.217 4.340 -0.058 0.000 0.232 49 R C 2.153 178.561 176.300 0.180 0.000 1.138 49 R CA 1.121 57.281 56.100 0.100 0.000 0.936 49 R CB -0.850 29.509 30.300 0.098 0.000 0.839 49 R HN 0.435 nan 8.270 nan 0.000 0.429 50 W N 1.072 122.330 121.300 -0.069 0.000 2.747 50 W HA 0.005 4.633 4.660 -0.055 0.000 0.244 50 W C 2.087 178.534 176.519 -0.120 0.000 1.270 50 W CA 0.608 57.900 57.345 -0.088 0.000 1.333 50 W CB -0.511 28.895 29.460 -0.091 0.000 1.139 50 W HN 0.263 nan 8.180 nan 0.000 0.662 51 A N -0.640 122.216 122.820 0.060 0.000 1.864 51 A HA -0.102 4.183 4.320 -0.058 0.000 0.213 51 A C 2.031 179.568 177.584 -0.079 0.000 1.266 51 A CA 1.220 53.223 52.037 -0.057 0.000 0.612 51 A CB -0.958 18.012 19.000 -0.049 0.000 0.940 51 A HN 0.119 nan 8.150 nan 0.000 0.463 52 M N -0.655 118.923 119.600 -0.036 0.000 2.151 52 M HA -0.239 4.206 4.480 -0.058 0.000 0.256 52 M C 1.818 178.092 176.300 -0.043 0.000 1.072 52 M CA 2.031 57.316 55.300 -0.026 0.000 1.090 52 M CB -0.367 32.228 32.600 -0.007 0.000 1.294 52 M HN 0.345 nan 8.290 nan 0.000 0.415 53 L N -0.452 120.736 121.223 -0.059 0.000 2.395 53 L HA 0.022 4.328 4.340 -0.058 0.000 0.218 53 L C 2.435 179.221 176.870 -0.140 0.000 1.130 53 L CA 1.174 55.957 54.840 -0.094 0.000 0.826 53 L CB -1.234 40.763 42.059 -0.105 0.000 0.941 53 L HN 0.395 nan 8.230 nan 0.000 0.451 54 G N -0.744 107.963 108.800 -0.154 0.000 2.552 54 G HA2 -0.233 3.692 3.960 -0.058 0.000 0.216 54 G HA3 -0.233 3.692 3.960 -0.058 0.000 0.216 54 G C 1.484 176.308 174.900 -0.126 0.000 1.240 54 G CA 0.809 45.795 45.100 -0.190 0.000 0.796 54 G HN 0.178 nan 8.290 nan 0.000 0.568 55 V N 1.588 121.446 119.914 -0.093 0.000 3.383 55 V HA 0.205 4.290 4.120 -0.058 0.000 0.272 55 V C 2.702 178.808 176.094 0.019 0.000 1.181 55 V CA 1.365 63.681 62.300 0.026 0.000 1.171 55 V CB -0.248 31.648 31.823 0.121 0.000 0.800 55 V HN 0.485 nan 8.190 nan 0.000 0.515 56 A N -0.652 122.146 122.820 -0.036 0.000 2.081 56 A HA 0.224 4.510 4.320 -0.058 0.000 0.214 56 A C 2.186 179.726 177.584 -0.073 0.000 1.158 56 A CA 1.076 53.082 52.037 -0.051 0.000 0.724 56 A CB -0.519 18.445 19.000 -0.060 0.000 0.826 56 A HN 0.511 nan 8.150 nan 0.000 0.463 57 G N 0.508 109.259 108.800 -0.082 0.000 2.575 57 G HA2 -0.163 3.762 3.960 -0.058 0.000 0.215 57 G HA3 -0.163 3.762 3.960 -0.058 0.000 0.215 57 G C 1.246 176.101 174.900 -0.076 0.000 1.262 57 G CA 1.486 46.532 45.100 -0.090 0.000 0.807 57 G HN 0.404 nan 8.290 nan 0.000 0.567 58 M N 0.834 120.400 119.600 -0.056 0.000 2.632 58 M HA 0.213 4.658 4.480 -0.058 0.000 0.256 58 M C 2.063 178.308 176.300 -0.091 0.000 1.080 58 M CA 0.158 55.419 55.300 -0.066 0.000 1.084 58 M CB -0.904 31.674 32.600 -0.037 0.000 1.439 58 M HN 0.253 nan 8.290 nan 0.000 0.509 59 L N -0.398 120.775 121.223 -0.083 0.000 2.633 59 L HA -0.080 4.225 4.340 -0.058 0.000 0.235 59 L C 1.765 178.541 176.870 -0.157 0.000 1.163 59 L CA 0.487 55.262 54.840 -0.110 0.000 0.859 59 L CB -0.063 41.956 42.059 -0.068 0.000 0.973 59 L HN 0.323 nan 8.230 nan 0.000 0.451 60 L N 0.523 121.659 121.223 -0.144 0.000 2.062 60 L HA 0.138 4.443 4.340 -0.058 0.000 0.202 60 L C -0.618 176.176 176.870 -0.126 0.000 1.079 60 L CA 1.251 55.990 54.840 -0.169 0.000 0.755 60 L CB -1.462 40.540 42.059 -0.096 0.000 0.913 60 L HN 0.057 nan 8.230 nan 0.000 0.445 61 P HA -0.272 nan 4.420 nan 0.000 0.219 61 P C 1.262 178.510 177.300 -0.085 0.000 1.149 61 P CA 1.626 64.682 63.100 -0.073 0.000 0.835 61 P CB -0.301 31.349 31.700 -0.085 0.000 0.778 62 E N 0.656 120.782 120.200 -0.123 0.000 2.284 62 E HA -0.142 4.173 4.350 -0.058 0.000 0.200 62 E C -0.036 176.531 176.600 -0.055 0.000 1.008 62 E CA 1.152 57.477 56.400 -0.125 0.000 0.829 62 E CB -0.405 29.209 29.700 -0.144 0.000 0.744 62 E HN 0.114 nan 8.360 nan 0.000 0.491 63 V N -2.531 117.342 119.914 -0.068 0.000 3.556 63 V HA -0.248 3.837 4.120 -0.058 0.000 0.463 63 V C 0.704 176.825 176.094 0.044 0.000 0.681 63 V CA 0.742 63.044 62.300 0.002 0.000 1.957 63 V CB -2.826 29.019 31.823 0.037 0.000 2.397 63 V HN 0.178 nan 8.190 nan 0.000 0.496 64 F N 2.825 122.798 119.950 0.039 0.000 2.070 64 F HA -0.255 4.238 4.527 -0.057 0.000 0.298 64 F C 2.505 178.317 175.800 0.019 0.000 1.189 64 F CA 2.987 61.005 58.000 0.030 0.000 1.223 64 F CB -0.468 38.540 39.000 0.014 0.000 0.939 64 F HN 0.652 nan 8.300 nan 0.000 0.531 65 T N -1.556 113.151 114.554 0.255 0.000 2.925 65 T HA 0.056 4.372 4.350 -0.058 0.000 0.245 65 T C 0.059 174.807 174.700 0.080 0.000 1.025 65 T CA 1.005 63.168 62.100 0.104 0.000 1.149 65 T CB -0.056 68.844 68.868 0.054 0.000 0.866 65 T HN 0.262 nan 8.240 nan 0.000 0.437 66 S N 1.068 116.834 115.700 0.110 0.000 2.689 66 S HA 0.624 5.060 4.470 -0.058 0.000 0.274 66 S C -1.072 173.581 174.600 0.087 0.000 1.176 66 S CA -1.165 57.077 58.200 0.071 0.000 1.014 66 S CB 0.699 63.926 63.200 0.045 0.000 1.071 66 S HN 0.686 nan 8.310 nan 0.000 0.478 67 I N -1.400 119.207 120.570 0.062 0.000 2.776 67 I HA 0.574 4.709 4.170 -0.058 0.000 0.285 67 I C -0.438 175.698 176.117 0.032 0.000 1.535 67 I CA -0.437 60.899 61.300 0.060 0.000 1.303 67 I CB -0.366 37.694 38.000 0.100 0.000 1.628 67 I HN 0.982 nan 8.210 nan 0.000 0.412 68 G N 4.139 112.949 108.800 0.017 0.000 3.100 68 G HA2 0.923 4.849 3.960 -0.058 0.000 0.174 68 G HA3 0.923 4.849 3.960 -0.058 0.000 0.174 68 G C -0.324 174.571 174.900 -0.008 0.000 1.136 68 G CA -0.648 44.449 45.100 -0.005 0.000 0.881 68 G HN 1.473 nan 8.290 nan 0.000 0.616 69 I N -0.745 119.818 120.570 -0.010 0.000 9.152 69 I HA -0.183 3.953 4.170 -0.058 0.000 0.189 69 I C 0.182 176.279 176.117 -0.032 0.000 1.870 69 I CA -0.211 61.085 61.300 -0.007 0.000 2.037 69 I CB 0.078 38.081 38.000 0.004 0.000 3.966 69 I HN 0.858 nan 8.210 nan 0.000 0.169 70 I N 4.301 124.857 120.570 -0.024 0.000 2.821 70 I HA 0.001 4.136 4.170 -0.058 0.000 0.294 70 I C 0.477 176.565 176.117 -0.047 0.000 1.210 70 I CA 0.199 61.466 61.300 -0.055 0.000 1.430 70 I CB 0.026 38.026 38.000 -0.000 0.000 1.356 70 I HN 0.522 nan 8.210 nan 0.000 0.563 71 N N 4.397 123.054 118.700 -0.071 0.000 2.413 71 N HA 0.464 5.169 4.740 -0.058 0.000 0.266 71 N C 0.479 175.960 175.510 -0.048 0.000 1.238 71 N CA -0.419 52.595 53.050 -0.059 0.000 0.972 71 N CB 1.664 40.105 38.487 -0.075 0.000 1.210 71 N HN 0.513 nan 8.380 nan 0.000 0.547 72 V N -2.177 117.709 119.914 -0.046 0.000 3.155 72 V HA 0.248 4.333 4.120 -0.058 0.000 0.225 72 V C -1.592 174.467 176.094 -0.057 0.000 1.462 72 V CA -0.174 62.102 62.300 -0.041 0.000 1.270 72 V CB -1.298 30.511 31.823 -0.023 0.000 1.112 72 V HN 0.597 nan 8.190 nan 0.000 0.479 73 P HA 0.464 nan 4.420 nan 0.000 0.341 73 P C -1.083 176.121 177.300 -0.161 0.000 1.332 73 P CA -0.069 62.969 63.100 -0.103 0.000 0.769 73 P CB 0.630 32.280 31.700 -0.083 0.000 1.726 74 K N -2.557 117.694 120.400 -0.249 0.000 2.598 74 K HA 0.155 4.441 4.320 -0.058 0.000 0.271 74 K C 0.787 177.054 176.600 -0.557 0.000 0.947 74 K CA -0.915 55.134 56.287 -0.398 0.000 0.854 74 K CB 0.170 32.374 32.500 -0.494 0.000 1.401 74 K HN 0.377 nan 8.250 nan 0.000 0.415 75 W N 1.127 122.184 121.300 -0.405 0.000 1.230 75 W HA -0.207 4.419 4.660 -0.058 0.000 0.261 75 W C 0.062 175.909 176.519 -1.120 0.000 0.766 75 W CA 1.013 57.950 57.345 -0.679 0.000 0.865 75 W CB -1.550 27.715 29.460 -0.326 0.000 0.925 75 W HN 0.613 nan 8.180 nan 0.000 0.571 76 Y N -0.847 119.638 120.300 0.308 0.000 2.274 76 Y HA 0.564 5.080 4.550 -0.058 0.000 0.323 76 Y C 0.594 176.611 175.900 0.196 0.000 1.171 76 Y CA -0.306 57.886 58.100 0.154 0.000 1.163 76 Y CB 0.574 39.126 38.460 0.154 0.000 1.183 76 Y HN 0.251 nan 8.280 nan 0.000 0.424 77 A N 2.237 125.152 122.820 0.159 0.000 2.453 77 A HA 0.884 5.169 4.320 -0.058 0.000 0.225 77 A C 0.610 178.163 177.584 -0.052 0.000 2.127 77 A CA 0.681 52.773 52.037 0.091 0.000 0.864 77 A CB -0.318 18.736 19.000 0.091 0.000 1.440 77 A HN 0.809 nan 8.150 nan 0.000 0.566 78 A N -2.436 120.328 122.820 -0.094 0.000 2.483 78 A HA 0.651 4.937 4.320 -0.058 0.000 0.286 78 A C -0.040 177.547 177.584 0.005 0.000 1.207 78 A CA -0.214 51.811 52.037 -0.021 0.000 0.764 78 A CB 1.010 19.987 19.000 -0.038 0.000 1.341 78 A HN 1.754 nan 8.150 nan 0.000 0.428 79 G N 0.249 109.062 108.800 0.021 0.000 4.485 79 G HA2 0.427 4.352 3.960 -0.058 0.000 0.238 79 G HA3 0.427 4.352 3.960 -0.058 0.000 0.238 79 G C -0.204 174.663 174.900 -0.055 0.000 1.216 79 G CA -0.233 44.852 45.100 -0.025 0.000 0.611 79 G HN 0.593 nan 8.290 nan 0.000 0.422 80 K N -0.265 120.027 120.400 -0.181 0.000 3.861 80 K HA 0.484 4.769 4.320 -0.058 0.000 0.225 80 K C 0.835 177.267 176.600 -0.280 0.000 1.097 80 K CA -0.299 55.849 56.287 -0.231 0.000 1.792 80 K CB 0.946 33.270 32.500 -0.293 0.000 2.642 80 K HN 0.104 nan 8.250 nan 0.000 0.702 81 E N -0.654 119.313 120.200 -0.389 0.000 2.541 81 E HA -0.011 4.304 4.350 -0.058 0.000 0.219 81 E C 0.058 176.655 176.600 -0.005 0.000 0.922 81 E CA 0.167 56.493 56.400 -0.123 0.000 1.095 81 E CB 1.036 30.694 29.700 -0.071 0.000 1.112 81 E HN 0.452 nan 8.360 nan 0.000 0.516 82 E N -1.444 118.329 120.200 -0.712 0.000 2.581 82 E HA 0.021 4.336 4.350 -0.058 0.000 0.279 82 E C -1.422 174.053 176.600 -1.874 0.000 1.200 82 E CA -0.181 55.281 56.400 -1.563 0.000 2.107 82 E CB 0.309 28.884 29.700 -1.875 0.000 2.103 82 E HN 0.069 nan 8.360 nan 0.000 1.152 83 Y N 0.476 120.120 120.300 -1.094 0.000 2.389 83 Y HA 0.542 5.058 4.550 -0.058 0.000 0.333 83 Y C -1.031 174.706 175.900 -0.272 0.000 1.168 83 Y CA -0.751 57.066 58.100 -0.472 0.000 1.383 83 Y CB 0.767 39.007 38.460 -0.367 0.000 1.146 83 Y HN 0.197 nan 8.280 nan 0.000 0.503 84 F N 0.802 120.795 119.950 0.072 0.000 2.835 84 F HA 0.934 5.427 4.527 -0.058 0.000 0.373 84 F C -0.249 175.574 175.800 0.037 0.000 1.209 84 F CA -1.749 56.264 58.000 0.023 0.000 1.082 84 F CB 1.898 40.885 39.000 -0.021 0.000 1.472 84 F HN 0.302 nan 8.300 nan 0.000 0.519 85 A N 0.200 123.168 122.820 0.246 0.000 2.540 85 A HA 0.466 4.751 4.320 -0.058 0.000 0.297 85 A C -0.335 177.262 177.584 0.021 0.000 1.056 85 A CA 0.069 52.174 52.037 0.112 0.000 0.700 85 A CB 1.332 20.392 19.000 0.099 0.000 1.280 85 A HN 0.689 nan 8.150 nan 0.000 0.398 86 S N 0.498 116.215 115.700 0.029 0.000 2.526 86 S HA 0.036 4.471 4.470 -0.058 0.000 0.220 86 S C 0.980 175.619 174.600 0.064 0.000 1.017 86 S CA 0.973 59.212 58.200 0.066 0.000 0.930 86 S CB -0.245 62.991 63.200 0.059 0.000 0.856 86 S HN 1.856 nan 8.310 nan 0.000 0.497 87 S N 1.856 117.578 115.700 0.037 0.000 4.053 87 S HA 0.416 4.851 4.470 -0.058 0.000 0.184 87 S C 0.579 175.208 174.600 0.049 0.000 1.324 87 S CA 0.209 58.428 58.200 0.031 0.000 0.956 87 S CB -0.879 62.326 63.200 0.008 0.000 1.503 87 S HN 0.691 nan 8.310 nan 0.000 0.440 88 S N -1.005 114.740 115.700 0.076 0.000 1.766 88 S HA 0.005 4.440 4.470 -0.058 0.000 0.211 88 S C 0.411 175.088 174.600 0.128 0.000 0.790 88 S CA 0.098 58.361 58.200 0.105 0.000 1.562 88 S CB -1.122 62.169 63.200 0.152 0.000 1.003 88 S HN 0.737 nan 8.310 nan 0.000 0.425 89 T N 3.404 118.048 114.554 0.149 0.000 2.828 89 T HA -0.000 4.315 4.350 -0.058 0.000 0.282 89 T C 1.268 176.114 174.700 0.244 0.000 1.031 89 T CA 0.782 63.007 62.100 0.208 0.000 1.136 89 T CB -0.131 68.891 68.868 0.258 0.000 1.057 89 T HN 0.432 nan 8.240 nan 0.000 0.499 90 L N 5.146 126.508 121.223 0.233 0.000 2.232 90 L HA -0.160 4.145 4.340 -0.058 0.000 0.219 90 L C 1.962 179.078 176.870 0.409 0.000 1.086 90 L CA 1.965 56.953 54.840 0.247 0.000 0.789 90 L CB -0.562 41.618 42.059 0.202 0.000 0.890 90 L HN 0.825 nan 8.230 nan 0.000 0.441 91 F N -0.177 119.930 119.950 0.262 0.000 1.995 91 F HA -0.262 4.230 4.527 -0.059 0.000 0.300 91 F C 2.279 178.305 175.800 0.378 0.000 1.256 91 F CA 2.167 60.381 58.000 0.357 0.000 1.191 91 F CB -1.088 38.017 39.000 0.174 0.000 0.950 91 F HN -0.161 nan 8.300 nan 0.000 0.517 92 V N 2.158 122.289 119.914 0.361 0.000 2.469 92 V HA -0.284 3.801 4.120 -0.058 0.000 0.251 92 V C 2.375 178.506 176.094 0.062 0.000 1.064 92 V CA 1.884 64.207 62.300 0.038 0.000 1.066 92 V CB -1.303 30.450 31.823 -0.116 0.000 0.667 92 V HN 0.575 nan 8.190 nan 0.000 0.461 93 I N 0.305 120.915 120.570 0.066 0.000 2.072 93 I HA -0.230 3.905 4.170 -0.058 0.000 0.235 93 I C 2.139 178.166 176.117 -0.150 0.000 1.058 93 I CA 2.010 63.298 61.300 -0.021 0.000 1.320 93 I CB -0.894 37.108 38.000 0.004 0.000 1.047 93 I HN 0.176 nan 8.210 nan 0.000 0.397 94 E N 0.200 120.183 120.200 -0.361 0.000 2.516 94 E HA -0.003 4.312 4.350 -0.058 0.000 0.199 94 E C 0.365 176.190 176.600 -1.291 0.000 1.069 94 E CA 0.775 56.631 56.400 -0.907 0.000 0.876 94 E CB -0.023 28.905 29.700 -1.287 0.000 0.843 94 E HN 0.653 nan 8.360 nan 0.000 0.530 95 F N -2.117 117.902 119.950 0.114 0.000 2.960 95 F HA 0.233 4.725 4.527 -0.058 0.000 0.345 95 F C 1.039 176.875 175.800 0.060 0.000 1.147 95 F CA -0.605 57.477 58.000 0.135 0.000 1.099 95 F CB 0.114 39.283 39.000 0.281 0.000 1.219 95 F HN -0.042 nan 8.300 nan 0.000 0.525 96 I N 0.839 121.445 120.570 0.060 0.000 2.146 96 I HA -0.150 3.985 4.170 -0.058 0.000 0.231 96 I C 2.462 178.501 176.117 -0.130 0.000 1.063 96 I CA 1.299 62.573 61.300 -0.043 0.000 1.340 96 I CB -0.627 37.319 38.000 -0.090 0.000 1.100 96 I HN 0.099 nan 8.210 nan 0.000 0.403 97 L N 0.782 121.895 121.223 -0.185 0.000 2.171 97 L HA -0.313 3.992 4.340 -0.058 0.000 0.216 97 L C 2.583 179.374 176.870 -0.133 0.000 1.084 97 L CA 2.699 57.400 54.840 -0.233 0.000 0.771 97 L CB -1.403 40.581 42.059 -0.124 0.000 0.890 97 L HN 0.696 nan 8.230 nan 0.000 0.437 98 S N -1.048 114.649 115.700 -0.005 0.000 2.389 98 S HA -0.353 4.082 4.470 -0.058 0.000 0.231 98 S C 2.021 176.687 174.600 0.110 0.000 1.052 98 S CA 1.556 59.831 58.200 0.124 0.000 1.053 98 S CB -1.110 62.268 63.200 0.297 0.000 0.886 98 S HN 0.726 nan 8.310 nan 0.000 0.456 99 H N 1.758 120.776 119.070 -0.085 0.000 2.289 99 H HA -0.157 4.365 4.556 -0.057 0.000 0.296 99 H C 1.901 177.247 175.328 0.030 0.000 1.091 99 H CA 2.318 58.316 56.048 -0.083 0.000 1.274 99 H CB -0.925 28.732 29.762 -0.176 0.000 1.364 99 H HN 0.588 nan 8.280 nan 0.000 0.490 100 Y N 0.318 120.782 120.300 0.274 0.000 2.421 100 Y HA -0.079 4.435 4.550 -0.059 0.000 0.292 100 Y C 3.009 178.992 175.900 0.139 0.000 1.136 100 Y CA 0.960 59.163 58.100 0.172 0.000 1.255 100 Y CB -1.260 37.235 38.460 0.058 0.000 0.991 100 Y HN 0.225 nan 8.280 nan 0.000 0.552 101 V N -1.564 118.489 119.914 0.231 0.000 3.041 101 V HA -0.070 4.015 4.120 -0.058 0.000 0.260 101 V C 1.564 177.738 176.094 0.134 0.000 1.105 101 V CA 1.814 64.212 62.300 0.162 0.000 1.125 101 V CB -0.022 31.880 31.823 0.132 0.000 0.730 101 V HN 0.369 nan 8.190 nan 0.000 0.479 102 E N -0.729 119.546 120.200 0.125 0.000 2.330 102 E HA 0.159 4.474 4.350 -0.058 0.000 0.200 102 E C 1.979 178.627 176.600 0.080 0.000 0.922 102 E CA 0.247 56.676 56.400 0.048 0.000 0.935 102 E CB 0.318 29.988 29.700 -0.050 0.000 0.917 102 E HN 0.476 nan 8.360 nan 0.000 0.491 103 I N 1.573 122.238 120.570 0.158 0.000 2.315 103 I HA -0.201 3.934 4.170 -0.058 0.000 0.248 103 I C 2.235 178.526 176.117 0.290 0.000 1.117 103 I CA 1.219 62.660 61.300 0.235 0.000 1.404 103 I CB -0.683 37.520 38.000 0.338 0.000 1.071 103 I HN 0.058 nan 8.210 nan 0.000 0.419 104 R N 0.593 121.220 120.500 0.213 0.000 2.113 104 R HA -0.258 4.047 4.340 -0.058 0.000 0.244 104 R C 2.365 178.736 176.300 0.119 0.000 1.142 104 R CA 2.298 58.488 56.100 0.149 0.000 0.953 104 R CB -0.325 30.042 30.300 0.113 0.000 0.860 104 R HN 0.450 nan 8.270 nan 0.000 0.438 105 R N -0.610 119.954 120.500 0.106 0.000 2.082 105 R HA -0.192 4.113 4.340 -0.058 0.000 0.234 105 R C 1.938 178.293 176.300 0.092 0.000 1.136 105 R CA 1.607 57.744 56.100 0.061 0.000 0.935 105 R CB -1.450 28.864 30.300 0.025 0.000 0.842 105 R HN 0.312 nan 8.270 nan 0.000 0.430 106 W N 1.828 123.095 121.300 -0.055 0.000 2.285 106 W HA -0.316 4.309 4.660 -0.058 0.000 0.333 106 W C 2.459 178.958 176.519 -0.034 0.000 1.290 106 W CA 2.272 59.585 57.345 -0.053 0.000 1.234 106 W CB -0.727 28.707 29.460 -0.043 0.000 1.154 106 W HN 0.248 nan 8.180 nan 0.000 0.463 107 Q N -0.128 119.737 119.800 0.108 0.000 2.226 107 Q HA -0.256 4.049 4.340 -0.058 0.000 0.204 107 Q C 2.127 178.044 176.000 -0.140 0.000 0.975 107 Q CA 1.984 57.682 55.803 -0.174 0.000 0.866 107 Q CB -0.616 28.157 28.738 0.059 0.000 0.915 107 Q HN 0.435 nan 8.270 nan 0.000 0.440 108 D N 0.054 120.424 120.400 -0.050 0.000 2.084 108 D HA -0.182 4.423 4.640 -0.058 0.000 0.194 108 D C 1.581 177.804 176.300 -0.129 0.000 0.990 108 D CA 1.345 55.302 54.000 -0.072 0.000 0.826 108 D CB -0.067 40.709 40.800 -0.040 0.000 0.971 108 D HN 0.266 nan 8.370 nan 0.000 0.453 109 I N 1.497 121.982 120.570 -0.141 0.000 2.139 109 I HA -0.354 3.782 4.170 -0.058 0.000 0.211 109 I C 2.525 178.523 176.117 -0.198 0.000 1.000 109 I CA 1.290 62.487 61.300 -0.172 0.000 1.327 109 I CB -0.632 37.287 38.000 -0.135 0.000 1.052 109 I HN -0.032 nan 8.210 nan 0.000 0.385 110 K N 0.464 120.691 120.400 -0.289 0.000 2.152 110 K HA -0.299 3.986 4.320 -0.058 0.000 0.206 110 K C 0.646 177.127 176.600 -0.199 0.000 0.754 110 K CA 2.374 58.474 56.287 -0.312 0.000 1.053 110 K CB -1.815 30.369 32.500 -0.526 0.000 0.869 110 K HN 0.373 nan 8.250 nan 0.000 0.660 111 N N 3.228 121.813 118.700 -0.192 0.000 2.555 111 N HA 0.165 4.870 4.740 -0.058 0.000 0.244 111 N C -2.677 172.769 175.510 -0.107 0.000 1.114 111 N CA -1.163 51.813 53.050 -0.123 0.000 0.963 111 N CB 0.734 39.158 38.487 -0.106 0.000 1.276 111 N HN 0.088 nan 8.380 nan 0.000 0.510 112 P HA 0.142 nan 4.420 nan 0.000 0.264 112 P C 0.188 177.446 177.300 -0.070 0.000 1.193 112 P CA 0.337 63.379 63.100 -0.096 0.000 0.763 112 P CB 0.664 32.316 31.700 -0.081 0.000 0.810 113 G N 1.352 110.110 108.800 -0.071 0.000 3.081 113 G HA2 0.170 4.095 3.960 -0.058 0.000 0.603 113 G HA3 0.170 4.095 3.960 -0.058 0.000 0.603 113 G C -0.371 174.455 174.900 -0.123 0.000 1.106 113 G CA -0.123 44.924 45.100 -0.087 0.000 1.001 113 G HN 0.740 nan 8.290 nan 0.000 0.445 114 S N 0.633 116.272 115.700 -0.103 0.000 2.885 114 S HA 0.427 4.862 4.470 -0.058 0.000 0.297 114 S C 0.851 175.398 174.600 -0.087 0.000 0.528 114 S CA 0.249 58.379 58.200 -0.117 0.000 0.597 114 S CB -0.378 62.699 63.200 -0.205 0.000 0.841 114 S HN 2.245 nan 8.310 nan 0.000 0.641 115 V N 3.680 123.562 119.914 -0.054 0.000 1.209 115 V HA -0.278 3.807 4.120 -0.058 0.000 0.105 115 V C 0.643 176.721 176.094 -0.026 0.000 1.333 115 V CA 1.690 63.972 62.300 -0.030 0.000 2.694 115 V CB -0.291 31.518 31.823 -0.022 0.000 0.761 115 V HN 1.204 nan 8.190 nan 0.000 0.233 116 N N 0.580 119.274 118.700 -0.011 0.000 2.700 116 N HA 0.435 5.140 4.740 -0.058 0.000 0.242 116 N C -1.390 174.119 175.510 -0.002 0.000 1.541 116 N CA -0.539 52.506 53.050 -0.008 0.000 0.764 116 N CB 1.404 39.888 38.487 -0.005 0.000 1.319 116 N HN 0.740 nan 8.380 nan 0.000 0.518 117 Q N 0.408 120.209 119.800 0.002 0.000 2.414 117 Q HA 0.345 4.651 4.340 -0.058 0.000 0.256 117 Q C -0.364 175.652 176.000 0.027 0.000 0.974 117 Q CA -0.497 55.306 55.803 -0.000 0.000 0.723 117 Q CB 2.012 30.746 28.738 -0.006 0.000 1.281 117 Q HN 0.080 nan 8.270 nan 0.000 0.470 118 D N 2.098 122.512 120.400 0.022 0.000 2.110 118 D HA -0.051 4.554 4.640 -0.058 0.000 0.202 118 D C -0.933 175.400 176.300 0.055 0.000 0.975 118 D CA 1.238 55.268 54.000 0.049 0.000 0.839 118 D CB -0.312 40.513 40.800 0.042 0.000 0.996 118 D HN 0.397 nan 8.370 nan 0.000 0.464 119 P HA 0.206 nan 4.420 nan 0.000 0.228 119 P C 0.503 177.721 177.300 -0.136 0.000 1.132 119 P CA 0.316 63.406 63.100 -0.015 0.000 0.922 119 P CB 0.806 32.483 31.700 -0.039 0.000 0.943 120 I N -4.366 115.961 120.570 -0.406 0.000 2.782 120 I HA 0.524 4.659 4.170 -0.058 0.000 0.279 120 I C -0.840 174.841 176.117 -0.726 0.000 1.247 120 I CA -0.714 59.809 61.300 -1.296 0.000 1.062 120 I CB -0.012 37.025 38.000 -1.604 0.000 1.421 120 I HN -0.268 nan 8.210 nan 0.000 0.558 121 F N 2.661 122.614 119.950 0.005 0.000 2.229 121 F HA 0.377 4.872 4.527 -0.054 0.000 0.319 121 F C 0.310 176.117 175.800 0.012 0.000 0.865 121 F CA -0.386 57.622 58.000 0.012 0.000 1.087 121 F CB 0.547 39.556 39.000 0.015 0.000 1.159 121 F HN 0.057 nan 8.300 nan 0.000 0.669 122 K N 0.519 121.041 120.400 0.204 0.000 2.378 122 K HA 0.535 4.820 4.320 -0.058 0.000 0.252 122 K C -0.127 176.491 176.600 0.029 0.000 0.931 122 K CA -0.207 56.147 56.287 0.113 0.000 0.794 122 K CB 2.507 35.066 32.500 0.097 0.000 1.181 122 K HN 0.076 nan 8.250 nan 0.000 0.425 123 Q N 1.492 121.287 119.800 -0.008 0.000 1.786 123 Q HA 0.192 4.497 4.340 -0.058 0.000 0.175 123 Q C -1.323 174.498 176.000 -0.300 0.000 0.661 123 Q CA -0.133 55.576 55.803 -0.156 0.000 0.747 123 Q CB 0.867 29.541 28.738 -0.107 0.000 1.206 123 Q HN 0.635 nan 8.270 nan 0.000 0.386 124 Y N 0.576 120.897 120.300 0.035 0.000 2.243 124 Y HA 0.396 4.911 4.550 -0.058 0.000 0.315 124 Y C -1.712 174.207 175.900 0.031 0.000 1.286 124 Y CA -0.178 57.939 58.100 0.029 0.000 1.230 124 Y CB 2.160 40.634 38.460 0.023 0.000 1.295 124 Y HN 0.204 nan 8.280 nan 0.000 0.401 125 S N 2.737 118.564 115.700 0.213 0.000 2.407 125 S HA 0.335 4.770 4.470 -0.058 0.000 0.327 125 S C -2.134 172.534 174.600 0.113 0.000 0.655 125 S CA -0.870 57.468 58.200 0.230 0.000 0.734 125 S CB -0.753 62.607 63.200 0.267 0.000 1.103 125 S HN 0.436 nan 8.310 nan 0.000 0.514 126 L N 2.979 124.257 121.223 0.092 0.000 2.388 126 L HA 0.661 4.966 4.340 -0.058 0.000 0.267 126 L C -2.073 174.836 176.870 0.066 0.000 0.995 126 L CA -1.505 53.390 54.840 0.092 0.000 0.864 126 L CB 0.598 42.707 42.059 0.083 0.000 1.216 126 L HN 0.340 nan 8.230 nan 0.000 0.430 127 P HA 0.104 nan 4.420 nan 0.000 0.330 127 P C 0.323 177.649 177.300 0.044 0.000 1.436 127 P CA 0.166 63.300 63.100 0.056 0.000 0.845 127 P CB 0.533 32.274 31.700 0.068 0.000 2.027 128 A N -1.560 121.285 122.820 0.041 0.000 2.564 128 A HA 0.524 4.810 4.320 -0.058 0.000 0.279 128 A C 0.669 178.264 177.584 0.018 0.000 1.232 128 A CA 0.236 52.290 52.037 0.029 0.000 0.950 128 A CB -1.120 17.898 19.000 0.031 0.000 1.138 128 A HN 0.600 nan 8.150 nan 0.000 0.526 129 G N -0.732 108.076 108.800 0.013 0.000 2.622 129 G HA2 0.055 3.980 3.960 -0.058 0.000 0.173 129 G HA3 0.055 3.980 3.960 -0.058 0.000 0.173 129 G C 0.541 175.407 174.900 -0.056 0.000 0.190 129 G CA 0.829 45.916 45.100 -0.022 0.000 1.082 129 G HN 1.158 nan 8.290 nan 0.000 0.505 130 E N 1.545 121.659 120.200 -0.142 0.000 2.106 130 E HA 0.358 4.673 4.350 -0.058 0.000 0.192 130 E C 3.409 179.898 176.600 -0.185 0.000 0.984 130 E CA 3.366 59.634 56.400 -0.221 0.000 0.806 130 E CB -0.857 28.520 29.700 -0.538 0.000 0.750 130 E HN 2.779 nan 8.360 nan 0.000 0.458 131 V N -1.733 118.065 119.914 -0.193 0.000 0.441 131 V HA -0.245 3.840 4.120 -0.058 0.000 0.092 131 V C 1.932 177.974 176.094 -0.086 0.000 2.557 131 V CA 2.722 64.960 62.300 -0.103 0.000 3.721 131 V CB -2.154 29.644 31.823 -0.041 0.000 0.992 131 V HN 1.355 nan 8.190 nan 0.000 1.042 132 G N -2.027 106.736 108.800 -0.061 0.000 2.634 132 G HA2 0.825 4.751 3.960 -0.058 0.000 0.255 132 G HA3 0.825 4.751 3.960 -0.058 0.000 0.255 132 G C -0.369 174.518 174.900 -0.022 0.000 1.205 132 G CA 0.730 45.824 45.100 -0.011 0.000 0.884 132 G HN 2.365 nan 8.290 nan 0.000 0.549 133 Y N -2.507 117.795 120.300 0.002 0.000 2.536 133 Y HA 0.792 5.307 4.550 -0.058 0.000 0.347 133 Y C -1.248 174.669 175.900 0.028 0.000 1.000 133 Y CA -1.711 56.396 58.100 0.012 0.000 1.051 133 Y CB 0.739 39.197 38.460 -0.004 0.000 1.259 133 Y HN 0.964 nan 8.280 nan 0.000 0.468 134 P HA 0.492 nan 4.420 nan 0.000 0.240 134 P C 0.362 177.683 177.300 0.034 0.000 1.594 134 P CA 1.302 64.428 63.100 0.043 0.000 1.184 134 P CB -1.012 30.705 31.700 0.030 0.000 1.915 135 G N -0.797 108.038 108.800 0.060 0.000 2.345 135 G HA2 0.566 4.492 3.960 -0.058 0.000 0.310 135 G HA3 0.566 4.492 3.960 -0.058 0.000 0.310 135 G C -0.295 174.628 174.900 0.038 0.000 1.476 135 G CA 0.200 45.327 45.100 0.045 0.000 0.978 135 G HN 0.824 nan 8.290 nan 0.000 0.656 136 G N -1.375 107.445 108.800 0.032 0.000 3.183 136 G HA2 0.716 4.641 3.960 -0.058 0.000 0.247 136 G HA3 0.716 4.641 3.960 -0.058 0.000 0.247 136 G C 0.461 175.333 174.900 -0.046 0.000 1.211 136 G CA -0.012 45.076 45.100 -0.019 0.000 0.835 136 G HN 1.778 nan 8.290 nan 0.000 0.604 137 I N -1.984 118.577 120.570 -0.015 0.000 2.546 137 I HA 0.493 4.628 4.170 -0.058 0.000 0.275 137 I C 0.647 176.854 176.117 0.151 0.000 1.032 137 I CA -0.050 61.255 61.300 0.008 0.000 2.040 137 I CB -1.073 36.945 38.000 0.030 0.000 1.464 137 I HN 0.505 nan 8.210 nan 0.000 0.865 138 F N -0.232 119.729 119.950 0.018 0.000 2.544 138 F HA -0.432 4.041 4.527 -0.090 0.000 0.702 138 F C 1.565 177.408 175.800 0.071 0.000 0.487 138 F CA 2.088 60.111 58.000 0.038 0.000 0.774 138 F CB -1.348 37.671 39.000 0.031 0.000 1.639 138 F HN 0.441 nan 8.300 nan 0.000 0.268 139 N N -1.424 117.430 118.700 0.257 0.000 2.765 139 N HA 0.234 4.940 4.740 -0.058 0.000 0.256 139 N C -2.530 173.100 175.510 0.200 0.000 0.985 139 N CA 0.688 53.901 53.050 0.271 0.000 0.980 139 N CB -0.215 38.454 38.487 0.304 0.000 1.701 139 N HN 0.095 nan 8.380 nan 0.000 0.683 140 P HA 0.319 nan 4.420 nan 0.000 0.262 140 P C -0.157 177.060 177.300 -0.138 0.000 1.620 140 P CA -0.014 63.076 63.100 -0.016 0.000 1.089 140 P CB -0.290 31.488 31.700 0.131 0.000 1.601 141 L N 0.716 121.766 121.223 -0.290 0.000 2.779 141 L HA 0.437 4.742 4.340 -0.058 0.000 0.239 141 L C 0.328 177.036 176.870 -0.270 0.000 1.245 141 L CA 0.056 54.757 54.840 -0.231 0.000 1.064 141 L CB -1.405 40.529 42.059 -0.209 0.000 1.350 141 L HN 0.188 nan 8.230 nan 0.000 0.455 142 N N -0.137 118.394 118.700 -0.282 0.000 3.169 142 N HA 0.339 5.044 4.740 -0.058 0.000 0.308 142 N C -1.455 174.025 175.510 -0.049 0.000 1.252 142 N CA -0.563 52.361 53.050 -0.210 0.000 0.776 142 N CB 0.225 38.551 38.487 -0.269 0.000 1.759 142 N HN 0.053 nan 8.380 nan 0.000 0.330 143 F N 0.039 119.972 119.950 -0.029 0.000 3.752 143 F HA 0.447 4.905 4.527 -0.115 0.000 0.429 143 F C -0.498 175.280 175.800 -0.037 0.000 0.800 143 F CA 0.365 58.343 58.000 -0.036 0.000 1.704 143 F CB 0.012 38.983 39.000 -0.048 0.000 2.300 143 F HN 0.751 nan 8.300 nan 0.000 0.827 144 A N 1.795 124.729 122.820 0.190 0.000 2.397 144 A HA 0.154 4.439 4.320 -0.058 0.000 0.221 144 A C -2.354 175.265 177.584 0.059 0.000 2.888 144 A CA -0.199 51.906 52.037 0.113 0.000 1.593 144 A CB -0.896 18.140 19.000 0.059 0.000 0.163 144 A HN 0.162 nan 8.150 nan 0.000 0.568 145 P HA 0.035 nan 4.420 nan 0.000 0.288 145 P C 0.337 177.647 177.300 0.016 0.000 1.448 145 P CA 1.322 64.435 63.100 0.021 0.000 0.764 145 P CB -0.765 30.941 31.700 0.009 0.000 1.472 146 T N -0.161 114.406 114.554 0.021 0.000 3.383 146 T HA 0.426 4.741 4.350 -0.058 0.000 0.324 146 T C 0.077 174.785 174.700 0.013 0.000 1.822 146 T CA -0.377 61.732 62.100 0.015 0.000 1.424 146 T CB -0.828 68.048 68.868 0.014 0.000 1.093 146 T HN -0.131 nan 8.240 nan 0.000 0.748 147 L N 0.980 122.209 121.223 0.011 0.000 2.670 147 L HA 0.733 5.038 4.340 -0.058 0.000 0.251 147 L C 1.297 178.173 176.870 0.010 0.000 1.548 147 L CA -0.698 54.149 54.840 0.011 0.000 1.643 147 L CB 0.833 42.897 42.059 0.009 0.000 2.174 147 L HN 0.378 nan 8.230 nan 0.000 0.585 148 E N -2.025 118.181 120.200 0.010 0.000 2.089 148 E HA -0.082 4.234 4.350 -0.058 0.000 0.202 148 E C 0.227 176.832 176.600 0.010 0.000 0.803 148 E CA 0.564 56.970 56.400 0.009 0.000 1.970 148 E CB -0.939 28.767 29.700 0.010 0.000 3.879 148 E HN 0.567 nan 8.360 nan 0.000 0.756 149 A N 1.053 123.880 122.820 0.012 0.000 3.563 149 A HA 0.436 4.721 4.320 -0.058 0.000 0.195 149 A C 0.759 178.350 177.584 0.011 0.000 1.891 149 A CA 0.173 52.217 52.037 0.012 0.000 1.864 149 A CB 0.154 19.163 19.000 0.015 0.000 1.323 149 A HN 0.046 nan 8.150 nan 0.000 0.390 150 K N -1.126 119.282 120.400 0.013 0.000 3.862 150 K HA 0.413 4.699 4.320 -0.058 0.000 0.243 150 K C 1.197 177.804 176.600 0.011 0.000 1.020 150 K CA -0.382 55.912 56.287 0.012 0.000 1.799 150 K CB -0.622 31.885 32.500 0.013 0.000 2.987 150 K HN 0.457 nan 8.250 nan 0.000 0.818 151 E N 0.701 120.908 120.200 0.011 0.000 2.062 151 E HA 0.084 4.399 4.350 -0.058 0.000 0.196 151 E C 0.012 176.620 176.600 0.014 0.000 0.949 151 E CA 0.376 56.783 56.400 0.011 0.000 0.889 151 E CB 0.559 30.265 29.700 0.010 0.000 0.928 151 E HN 0.252 nan 8.360 nan 0.000 0.476 152 K N -0.786 119.622 120.400 0.014 0.000 6.784 152 K HA -0.142 4.143 4.320 -0.058 0.000 0.486 152 K C 1.231 177.842 176.600 0.019 0.000 1.674 152 K CA 1.097 57.394 56.287 0.017 0.000 1.043 152 K CB -1.261 31.251 32.500 0.020 0.000 1.402 152 K HN 0.111 nan 8.250 nan 0.000 0.379 153 E N 1.002 121.216 120.200 0.024 0.000 1.999 153 E HA -0.068 4.247 4.350 -0.058 0.000 0.198 153 E C 1.914 178.530 176.600 0.026 0.000 0.960 153 E CA 1.447 57.863 56.400 0.027 0.000 0.870 153 E CB -0.383 29.338 29.700 0.035 0.000 0.827 153 E HN 0.533 nan 8.360 nan 0.000 0.511 154 I N 1.114 121.703 120.570 0.031 0.000 3.938 154 I HA -0.461 3.674 4.170 -0.058 0.000 0.148 154 I C 2.389 178.519 176.117 0.023 0.000 0.715 154 I CA 2.179 63.496 61.300 0.030 0.000 0.935 154 I CB -1.586 36.431 38.000 0.029 0.000 0.757 154 I HN 0.257 nan 8.210 nan 0.000 0.267 155 A N 1.686 124.517 122.820 0.019 0.000 1.900 155 A HA -0.429 3.857 4.320 -0.058 0.000 0.225 155 A C 2.017 179.607 177.584 0.010 0.000 1.414 155 A CA 3.541 55.586 52.037 0.013 0.000 0.702 155 A CB -1.939 17.067 19.000 0.011 0.000 0.845 155 A HN 0.839 nan 8.150 nan 0.000 0.478 156 N N -0.500 118.206 118.700 0.010 0.000 2.184 156 N HA -0.161 4.545 4.740 -0.058 0.000 0.190 156 N C 1.790 177.303 175.510 0.005 0.000 1.011 156 N CA 0.806 53.860 53.050 0.007 0.000 0.867 156 N CB -0.494 38.000 38.487 0.011 0.000 0.993 156 N HN 0.620 nan 8.380 nan 0.000 0.433 157 G N 1.862 110.668 108.800 0.010 0.000 2.547 157 G HA2 -0.290 3.635 3.960 -0.058 0.000 0.221 157 G HA3 -0.290 3.635 3.960 -0.058 0.000 0.221 157 G C 1.739 176.640 174.900 0.001 0.000 1.140 157 G CA 0.742 45.847 45.100 0.009 0.000 0.760 157 G HN 0.235 nan 8.290 nan 0.000 0.583 158 R N -0.497 120.004 120.500 0.002 0.000 2.140 158 R HA 0.277 4.582 4.340 -0.058 0.000 0.213 158 R C 2.587 178.879 176.300 -0.014 0.000 1.059 158 R CA 0.004 56.103 56.100 -0.003 0.000 1.000 158 R CB -0.956 29.346 30.300 0.004 0.000 0.910 158 R HN 0.418 nan 8.270 nan 0.000 0.455 159 L N 0.910 122.123 121.223 -0.015 0.000 2.085 159 L HA -0.276 4.029 4.340 -0.058 0.000 0.218 159 L C 2.087 178.930 176.870 -0.046 0.000 1.080 159 L CA 1.925 56.749 54.840 -0.028 0.000 0.776 159 L CB -0.352 41.697 42.059 -0.016 0.000 0.891 159 L HN 0.161 nan 8.230 nan 0.000 0.437 160 A N -1.713 121.086 122.820 -0.034 0.000 2.168 160 A HA -0.143 4.142 4.320 -0.058 0.000 0.215 160 A C 1.870 179.427 177.584 -0.044 0.000 1.152 160 A CA 1.329 53.341 52.037 -0.041 0.000 0.716 160 A CB -0.299 18.676 19.000 -0.042 0.000 0.794 160 A HN 0.468 nan 8.150 nan 0.000 0.465 161 M N -1.020 118.565 119.600 -0.025 0.000 2.510 161 M HA 0.234 4.679 4.480 -0.058 0.000 0.256 161 M C 1.553 177.880 176.300 0.046 0.000 1.132 161 M CA 0.591 55.916 55.300 0.042 0.000 1.105 161 M CB 0.067 32.686 32.600 0.032 0.000 1.375 161 M HN 0.208 nan 8.290 nan 0.000 0.477 162 L N -0.645 120.557 121.223 -0.036 0.000 2.127 162 L HA 0.087 4.392 4.340 -0.058 0.000 0.203 162 L C 2.484 179.215 176.870 -0.232 0.000 1.080 162 L CA 1.474 56.259 54.840 -0.092 0.000 0.768 162 L CB -1.441 40.565 42.059 -0.089 0.000 0.924 162 L HN 0.289 nan 8.230 nan 0.000 0.444 163 A N 0.177 122.800 122.820 -0.328 0.000 1.881 163 A HA -0.330 3.955 4.320 -0.058 0.000 0.219 163 A C 2.281 179.441 177.584 -0.707 0.000 1.215 163 A CA 2.150 53.699 52.037 -0.814 0.000 0.648 163 A CB -1.278 17.467 19.000 -0.425 0.000 0.832 163 A HN 0.360 nan 8.150 nan 0.000 0.455 164 F N -0.722 119.040 119.950 -0.314 0.000 2.065 164 F HA -0.196 4.296 4.527 -0.059 0.000 0.298 164 F C 2.089 177.846 175.800 -0.073 0.000 1.112 164 F CA 1.566 59.515 58.000 -0.084 0.000 1.212 164 F CB -0.058 38.932 39.000 -0.017 0.000 0.975 164 F HN 0.217 nan 8.300 nan 0.000 0.476 165 L N -0.374 120.842 121.223 -0.011 0.000 2.610 165 L HA 0.028 4.333 4.340 -0.058 0.000 0.232 165 L C 2.030 178.845 176.870 -0.093 0.000 1.149 165 L CA 0.683 55.481 54.840 -0.071 0.000 0.872 165 L CB -0.393 41.649 42.059 -0.028 0.000 0.992 165 L HN 0.202 nan 8.230 nan 0.000 0.447 166 G N -0.947 107.757 108.800 -0.160 0.000 2.524 166 G HA2 -0.156 3.770 3.960 -0.058 0.000 0.210 166 G HA3 -0.156 3.770 3.960 -0.058 0.000 0.210 166 G C 1.087 176.050 174.900 0.104 0.000 1.187 166 G CA 0.042 45.087 45.100 -0.090 0.000 0.825 166 G HN 0.188 nan 8.290 nan 0.000 0.558 167 F N 0.946 120.905 119.950 0.015 0.000 2.216 167 F HA 0.130 4.623 4.527 -0.057 0.000 0.300 167 F C 2.388 178.185 175.800 -0.004 0.000 1.085 167 F CA -0.636 57.382 58.000 0.030 0.000 1.326 167 F CB -0.663 38.396 39.000 0.099 0.000 1.027 167 F HN 0.038 nan 8.300 nan 0.000 0.497 168 I N 1.327 121.897 120.570 -0.000 0.000 2.193 168 I HA -0.226 3.909 4.170 -0.058 0.000 0.240 168 I C 2.392 178.483 176.117 -0.043 0.000 1.084 168 I CA 1.379 62.632 61.300 -0.078 0.000 1.365 168 I CB -0.716 36.998 38.000 -0.478 0.000 1.064 168 I HN 0.166 nan 8.210 nan 0.000 0.410 169 I N 0.717 121.248 120.570 -0.065 0.000 2.163 169 I HA -0.340 3.795 4.170 -0.058 0.000 0.243 169 I C 2.440 178.518 176.117 -0.065 0.000 1.085 169 I CA 1.358 62.612 61.300 -0.077 0.000 1.347 169 I CB -0.954 37.016 38.000 -0.050 0.000 1.044 169 I HN 0.227 nan 8.210 nan 0.000 0.408 170 Q N 2.119 121.927 119.800 0.014 0.000 1.975 170 Q HA -0.318 3.987 4.340 -0.058 0.000 0.205 170 Q C 2.289 178.282 176.000 -0.012 0.000 0.990 170 Q CA 2.693 58.515 55.803 0.031 0.000 0.845 170 Q CB -1.671 27.124 28.738 0.096 0.000 0.913 170 Q HN 0.895 nan 8.270 nan 0.000 0.420 171 H N 0.720 119.794 119.070 0.007 0.000 2.538 171 H HA -0.045 4.476 4.556 -0.058 0.000 0.294 171 H C -0.366 174.957 175.328 -0.009 0.000 1.083 171 H CA 1.397 57.444 56.048 -0.003 0.000 1.233 171 H CB -0.440 29.315 29.762 -0.011 0.000 1.360 171 H HN 0.311 nan 8.280 nan 0.000 0.571 172 N N -0.731 117.687 118.700 -0.470 0.000 2.727 172 N HA 0.386 5.091 4.740 -0.058 0.000 0.252 172 N C -0.956 174.455 175.510 -0.166 0.000 1.283 172 N CA 0.112 52.994 53.050 -0.281 0.000 0.782 172 N CB 1.969 40.244 38.487 -0.354 0.000 1.199 172 N HN 0.111 nan 8.380 nan 0.000 0.520 173 V N -0.424 119.440 119.914 -0.083 0.000 3.734 173 V HA -0.060 4.025 4.120 -0.058 0.000 0.239 173 V C -0.500 175.589 176.094 -0.008 0.000 1.716 173 V CA 0.411 62.683 62.300 -0.046 0.000 0.868 173 V CB 0.714 32.505 31.823 -0.053 0.000 0.887 173 V HN 0.506 nan 8.190 nan 0.000 0.451 174 T N 0.439 114.996 114.554 0.006 0.000 3.634 174 T HA 0.446 4.761 4.350 -0.058 0.000 0.319 174 T C 0.506 175.240 174.700 0.056 0.000 0.773 174 T CA 0.560 62.682 62.100 0.038 0.000 1.085 174 T CB 0.568 69.469 68.868 0.055 0.000 1.025 174 T HN 0.740 nan 8.240 nan 0.000 0.483 175 G N 3.102 111.938 108.800 0.059 0.000 3.234 175 G HA2 0.262 4.187 3.960 -0.058 0.000 0.221 175 G HA3 0.262 4.187 3.960 -0.058 0.000 0.221 175 G C 0.222 175.166 174.900 0.073 0.000 1.229 175 G CA -0.014 45.139 45.100 0.087 0.000 0.909 175 G HN 0.572 nan 8.290 nan 0.000 0.510 176 K N -0.816 119.623 120.400 0.066 0.000 2.477 176 K HA 0.545 4.830 4.320 -0.058 0.000 0.255 176 K C -0.537 176.103 176.600 0.067 0.000 0.952 176 K CA -0.830 55.491 56.287 0.056 0.000 0.826 176 K CB 2.345 34.877 32.500 0.052 0.000 1.331 176 K HN 0.003 nan 8.250 nan 0.000 0.437 177 G N 3.436 112.271 108.800 0.060 0.000 2.716 177 G HA2 0.448 4.374 3.960 -0.058 0.000 0.333 177 G HA3 0.448 4.374 3.960 -0.058 0.000 0.333 177 G C -2.357 172.659 174.900 0.193 0.000 1.168 177 G CA -0.823 44.330 45.100 0.088 0.000 1.064 177 G HN 0.331 nan 8.290 nan 0.000 0.479 178 P HA 0.791 nan 4.420 nan 0.000 0.285 178 P C -1.341 176.333 177.300 0.622 0.000 1.280 178 P CA -1.042 62.243 63.100 0.307 0.000 0.862 178 P CB 1.440 33.244 31.700 0.173 0.000 1.153 179 F N -1.222 118.800 119.950 0.120 0.000 2.630 179 F HA 0.539 5.032 4.527 -0.057 0.000 0.325 179 F C -1.568 174.270 175.800 0.063 0.000 1.184 179 F CA -2.094 56.052 58.000 0.243 0.000 1.011 179 F CB 0.791 39.917 39.000 0.210 0.000 1.268 179 F HN 0.208 nan 8.300 nan 0.000 0.480 180 D N 0.570 120.791 120.400 -0.298 0.000 2.584 180 D HA 0.219 4.824 4.640 -0.058 0.000 0.238 180 D C -1.020 174.474 176.300 -1.344 0.000 1.302 180 D CA -0.489 53.024 54.000 -0.812 0.000 0.884 180 D CB 0.361 40.894 40.800 -0.445 0.000 1.456 180 D HN 0.272 nan 8.370 nan 0.000 0.528 181 N N 1.506 119.906 118.700 -0.499 0.000 2.408 181 N HA 0.367 5.073 4.740 -0.058 0.000 0.260 181 N C 1.452 176.916 175.510 -0.077 0.000 1.242 181 N CA -0.441 52.565 53.050 -0.072 0.000 0.959 181 N CB 0.999 39.551 38.487 0.108 0.000 1.201 181 N HN 0.508 nan 8.380 nan 0.000 0.511 182 L N -2.097 119.127 121.223 0.000 0.000 5.337 182 L HA -0.334 3.971 4.340 -0.058 0.000 0.446 182 L C 1.013 177.865 176.870 -0.030 0.000 1.007 182 L CA 0.956 55.792 54.840 -0.007 0.000 1.109 182 L CB -1.154 40.899 42.059 -0.010 0.000 1.666 182 L HN 0.460 nan 8.230 nan 0.000 0.714 183 L N -0.218 120.966 121.223 -0.065 0.000 2.080 183 L HA 0.046 4.352 4.340 -0.058 0.000 0.209 183 L C 1.473 178.314 176.870 -0.048 0.000 1.178 183 L CA 1.527 56.324 54.840 -0.072 0.000 1.430 183 L CB -0.469 41.522 42.059 -0.113 0.000 1.236 183 L HN 0.388 nan 8.230 nan 0.000 0.736 184 Q N -1.533 118.234 119.800 -0.055 0.000 2.063 184 Q HA 0.205 4.510 4.340 -0.058 0.000 0.245 184 Q C -0.455 175.585 176.000 0.067 0.000 0.828 184 Q CA -0.088 55.711 55.803 -0.008 0.000 1.089 184 Q CB 0.770 29.486 28.738 -0.037 0.000 1.232 184 Q HN 0.504 nan 8.270 nan 0.000 0.445 185 H N 1.781 120.862 119.070 0.017 0.000 2.929 185 H HA 0.008 4.530 4.556 -0.058 0.000 0.358 185 H C 1.231 176.574 175.328 0.026 0.000 1.111 185 H CA 0.661 56.729 56.048 0.033 0.000 1.409 185 H CB 0.579 30.367 29.762 0.043 0.000 1.373 185 H HN 0.341 nan 8.280 nan 0.000 0.610 186 I N 0.279 120.933 120.570 0.140 0.000 6.822 186 I HA -0.364 3.771 4.170 -0.058 0.000 0.126 186 I C -0.516 175.639 176.117 0.064 0.000 1.756 186 I CA 0.893 62.235 61.300 0.071 0.000 2.250 186 I CB -1.887 36.143 38.000 0.050 0.000 3.407 186 I HN 0.513 nan 8.210 nan 0.000 0.229 187 S N -1.473 114.265 115.700 0.064 0.000 5.037 187 S HA 0.162 4.597 4.470 -0.058 0.000 0.158 187 S C 0.235 174.855 174.600 0.034 0.000 1.095 187 S CA 0.230 58.454 58.200 0.039 0.000 1.338 187 S CB 0.564 63.778 63.200 0.024 0.000 1.762 187 S HN 0.711 nan 8.310 nan 0.000 0.498 188 D N -0.277 120.143 120.400 0.034 0.000 4.617 188 D HA 0.047 4.652 4.640 -0.058 0.000 0.175 188 D C -2.259 174.066 176.300 0.041 0.000 1.772 188 D CA 0.823 54.859 54.000 0.060 0.000 0.514 188 D CB -1.078 39.779 40.800 0.095 0.000 3.236 188 D HN 0.372 nan 8.370 nan 0.000 0.244 189 P HA 0.294 nan 4.420 nan 0.000 0.208 189 P C 0.751 178.033 177.300 -0.030 0.000 1.088 189 P CA 0.324 63.340 63.100 -0.139 0.000 0.962 189 P CB 1.015 32.486 31.700 -0.382 0.000 0.810 190 W N 0.302 121.611 121.300 0.015 0.000 1.725 190 W HA 0.286 4.911 4.660 -0.058 0.000 0.643 190 W C 0.548 177.092 176.519 0.043 0.000 1.379 190 W CA -0.256 57.034 57.345 -0.091 0.000 1.215 190 W CB 0.186 29.602 29.460 -0.073 0.000 3.476 190 W HN -0.153 nan 8.180 nan 0.000 0.768 191 H N -0.154 119.132 119.070 0.361 0.000 2.980 191 H HA 0.336 4.857 4.556 -0.058 0.000 0.367 191 H C -1.180 174.144 175.328 -0.007 0.000 1.206 191 H CA -1.187 54.922 56.048 0.100 0.000 1.126 191 H CB 2.036 31.808 29.762 0.017 0.000 1.838 191 H HN 0.143 nan 8.280 nan 0.000 0.552 192 N N 0.721 119.504 118.700 0.138 0.000 3.343 192 N HA 0.009 4.714 4.740 -0.058 0.000 0.225 192 N C -1.227 174.303 175.510 0.034 0.000 1.096 192 N CA 0.087 53.167 53.050 0.050 0.000 1.040 192 N CB 2.520 41.033 38.487 0.043 0.000 1.611 192 N HN 0.669 nan 8.380 nan 0.000 0.689 193 T N 1.843 116.402 114.554 0.009 0.000 1.744 193 T HA 0.599 4.915 4.350 -0.058 0.000 0.186 193 T C 1.012 175.707 174.700 -0.009 0.000 0.723 193 T CA 0.267 62.366 62.100 -0.001 0.000 1.264 193 T CB 0.242 69.105 68.868 -0.009 0.000 3.334 193 T HN 0.458 nan 8.240 nan 0.000 0.421 194 I N -0.297 120.265 120.570 -0.014 0.000 4.936 194 I HA 0.610 4.745 4.170 -0.058 0.000 0.163 194 I C 0.062 176.168 176.117 -0.018 0.000 0.947 194 I CA -1.154 60.135 61.300 -0.018 0.000 1.916 194 I CB -0.522 37.467 38.000 -0.018 0.000 1.268 194 I HN 0.167 nan 8.210 nan 0.000 0.429 195 V N 2.733 122.636 119.914 -0.018 0.000 3.014 195 V HA -0.172 3.914 4.120 -0.058 0.000 0.287 195 V C 0.741 176.824 176.094 -0.020 0.000 1.114 195 V CA 1.125 63.414 62.300 -0.018 0.000 1.259 195 V CB -1.672 30.142 31.823 -0.016 0.000 0.794 195 V HN 0.782 nan 8.190 nan 0.000 0.438 196 Q N 3.424 123.212 119.800 -0.020 0.000 2.563 196 Q HA 0.233 4.539 4.340 -0.058 0.000 0.186 196 Q C 0.979 176.966 176.000 -0.022 0.000 0.805 196 Q CA 0.250 56.039 55.803 -0.024 0.000 0.828 196 Q CB 0.317 29.039 28.738 -0.027 0.000 1.157 196 Q HN 0.665 nan 8.270 nan 0.000 0.619 197 T N 0.146 114.689 114.554 -0.019 0.000 2.922 197 T HA 0.556 4.871 4.350 -0.058 0.000 0.281 197 T C -0.089 174.602 174.700 -0.016 0.000 1.005 197 T CA -0.692 61.398 62.100 -0.016 0.000 0.982 197 T CB 0.598 69.458 68.868 -0.013 0.000 1.158 197 T HN 0.116 nan 8.240 nan 0.000 0.566 198 L N 0.000 121.214 121.223 -0.014 0.000 2.949 198 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 198 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 198 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502