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 2bxw_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR YGVYIDYTDY MVGSYGPRAE EYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.601 177.584 0.029 0.000 1.274 65 A CA 0.000 52.051 52.037 0.024 0.000 0.836 65 A CB 0.000 19.013 19.000 0.022 0.000 0.831 66 M N 2.331 121.950 119.600 0.032 0.000 2.268 66 M HA 0.467 4.953 4.480 0.011 0.000 0.349 66 M C 0.235 176.562 176.300 0.045 0.000 1.485 66 M CA -0.027 55.295 55.300 0.036 0.000 1.094 66 M CB 0.494 33.117 32.600 0.037 0.000 1.843 66 M HN 1.468 nan 8.290 nan 0.000 0.460 67 V N 5.212 125.153 119.914 0.046 0.000 2.811 67 V HA 0.569 4.696 4.120 0.011 0.000 0.302 67 V C -2.371 173.763 176.094 0.067 0.000 1.063 67 V CA -1.485 60.845 62.300 0.051 0.000 1.088 67 V CB -0.213 31.637 31.823 0.045 0.000 0.982 67 V HN 0.860 nan 8.190 nan 0.000 0.485 68 P HA 0.170 nan 4.420 nan 0.000 0.267 68 P C 0.389 177.757 177.300 0.113 0.000 1.205 68 P CA 0.124 63.286 63.100 0.104 0.000 0.765 68 P CB 0.428 32.194 31.700 0.110 0.000 0.828 69 N N 2.497 121.280 118.700 0.138 0.000 2.120 69 N HA -0.076 4.670 4.740 0.011 0.000 0.188 69 N C -0.108 175.467 175.510 0.108 0.000 1.024 69 N CA 1.166 54.292 53.050 0.127 0.000 0.852 69 N CB 0.043 38.621 38.487 0.151 0.000 1.003 69 N HN 0.165 nan 8.380 nan 0.000 0.424 70 V N 0.657 120.638 119.914 0.111 0.000 2.588 70 V HA 0.409 4.535 4.120 0.011 0.000 0.304 70 V C -0.675 175.504 176.094 0.142 0.000 1.042 70 V CA -0.919 61.429 62.300 0.079 0.000 0.877 70 V CB 2.229 33.925 31.823 -0.211 0.000 0.996 70 V HN -0.210 nan 8.190 nan 0.000 0.425 71 V N 4.986 124.984 119.914 0.140 0.000 2.326 71 V HA 0.340 4.466 4.120 0.011 0.000 0.281 71 V C -0.059 176.082 176.094 0.080 0.000 1.015 71 V CA -0.654 61.707 62.300 0.101 0.000 0.823 71 V CB 1.678 33.540 31.823 0.066 0.000 1.009 71 V HN 0.635 nan 8.190 nan 0.000 0.436 72 V N 4.946 124.875 119.914 0.026 0.000 2.470 72 V HA 0.167 4.294 4.120 0.011 0.000 0.276 72 V C 1.461 177.465 176.094 -0.150 0.000 1.040 72 V CA 0.766 62.994 62.300 -0.120 0.000 1.008 72 V CB 1.017 32.711 31.823 -0.215 0.000 0.990 72 V HN 1.053 nan 8.190 nan 0.000 0.477 73 T N 0.939 115.399 114.554 -0.156 0.000 3.000 73 T HA 0.405 4.761 4.350 0.011 0.000 0.248 73 T C 0.698 175.270 174.700 -0.214 0.000 1.034 73 T CA 0.485 62.494 62.100 -0.152 0.000 1.060 73 T CB 0.619 69.426 68.868 -0.102 0.000 0.983 73 T HN 0.943 nan 8.240 nan 0.000 0.482 74 G N 0.595 109.226 108.800 -0.281 0.000 2.698 74 G HA2 0.594 4.560 3.960 0.011 0.000 0.293 74 G HA3 0.594 4.560 3.960 0.011 0.000 0.293 74 G C -2.295 172.389 174.900 -0.360 0.000 1.437 74 G CA -0.926 43.992 45.100 -0.304 0.000 0.852 74 G HN 0.458 nan 8.290 nan 0.000 0.499 75 L N 0.582 121.584 121.223 -0.368 0.000 2.365 75 L HA 0.883 5.230 4.340 0.011 0.000 0.273 75 L C -0.636 176.072 176.870 -0.270 0.000 1.000 75 L CA -0.418 54.238 54.840 -0.307 0.000 0.819 75 L CB 2.335 44.203 42.059 -0.318 0.000 1.284 75 L HN 0.534 nan 8.230 nan 0.000 0.418 76 T N 5.518 119.928 114.554 -0.239 0.000 2.879 76 T HA 0.448 4.805 4.350 0.011 0.000 0.290 76 T C -0.469 174.088 174.700 -0.238 0.000 0.993 76 T CA -0.410 61.539 62.100 -0.252 0.000 0.975 76 T CB 1.378 70.129 68.868 -0.193 0.000 0.981 76 T HN 0.408 nan 8.240 nan 0.000 0.439 77 L N 3.334 124.355 121.223 -0.338 0.000 2.283 77 L HA 0.415 4.762 4.340 0.011 0.000 0.287 77 L C -0.170 176.621 176.870 -0.132 0.000 1.073 77 L CA -0.831 53.891 54.840 -0.198 0.000 0.822 77 L CB 0.769 42.644 42.059 -0.306 0.000 1.186 77 L HN 0.371 nan 8.230 nan 0.000 0.436 78 V N 3.333 123.232 119.914 -0.025 0.000 2.368 78 V HA 0.189 4.315 4.120 0.011 0.000 0.266 78 V C -0.038 176.084 176.094 0.047 0.000 1.045 78 V CA -0.282 62.001 62.300 -0.028 0.000 0.899 78 V CB 1.214 33.010 31.823 -0.046 0.000 1.006 78 V HN 0.873 nan 8.190 nan 0.000 0.470 79 C N 4.826 124.133 119.300 0.011 0.000 2.679 79 C HA 0.363 4.829 4.460 0.011 0.000 0.354 79 C C 1.625 176.606 174.990 -0.015 0.000 1.067 79 C CA 0.019 59.074 59.018 0.061 0.000 1.317 79 C CB 0.960 28.775 27.740 0.125 0.000 1.843 79 C HN 1.021 nan 8.230 nan 0.000 0.459 80 S N 2.696 118.396 115.700 0.000 0.000 2.419 80 S HA -0.121 4.356 4.470 0.011 0.000 0.233 80 S C 1.395 175.953 174.600 -0.071 0.000 1.016 80 S CA 1.747 59.926 58.200 -0.036 0.000 0.974 80 S CB -0.210 62.982 63.200 -0.013 0.000 0.786 80 S HN 0.879 nan 8.310 nan 0.000 0.492 81 S N 1.904 117.584 115.700 -0.034 0.000 2.527 81 S HA 0.499 4.975 4.470 0.011 0.000 0.222 81 S C 0.906 175.203 174.600 -0.506 0.000 0.985 81 S CA 0.201 58.357 58.200 -0.074 0.000 0.921 81 S CB -0.366 62.967 63.200 0.221 0.000 0.772 81 S HN 0.789 nan 8.310 nan 0.000 0.529 82 A N 3.227 125.669 122.820 -0.629 0.000 2.425 82 A HA 0.453 4.780 4.320 0.011 0.000 0.249 82 A C -0.695 176.434 177.584 -0.758 0.000 1.084 82 A CA -1.264 50.077 52.037 -1.159 0.000 0.781 82 A CB 0.110 18.749 19.000 -0.602 0.000 1.019 82 A HN 0.187 nan 8.150 nan 0.000 0.490 83 P HA 0.098 nan 4.420 nan 0.000 0.225 83 P C 0.661 177.816 177.300 -0.241 0.000 1.156 83 P CA 1.508 64.369 63.100 -0.398 0.000 0.787 83 P CB 0.228 31.751 31.700 -0.295 0.000 0.802 84 G N -0.256 108.412 108.800 -0.221 0.000 2.708 84 G HA2 0.545 4.512 3.960 0.011 0.000 0.289 84 G HA3 0.545 4.512 3.960 0.011 0.000 0.289 84 G C -3.174 171.640 174.900 -0.142 0.000 1.416 84 G CA -1.180 43.837 45.100 -0.139 0.000 0.829 84 G HN -0.216 nan 8.290 nan 0.000 0.480 85 P HA 0.322 nan 4.420 nan 0.000 0.268 85 P C -0.584 176.611 177.300 -0.175 0.000 1.204 85 P CA -0.087 62.929 63.100 -0.140 0.000 0.768 85 P CB 0.890 32.527 31.700 -0.105 0.000 0.842 86 L N 3.090 124.118 121.223 -0.324 0.000 2.387 86 L HA 0.367 4.714 4.340 0.011 0.000 0.259 86 L C 0.441 176.873 176.870 -0.730 0.000 1.050 86 L CA -0.065 54.349 54.840 -0.711 0.000 0.922 86 L CB 0.355 41.879 42.059 -0.892 0.000 1.280 86 L HN 0.294 nan 8.230 nan 0.000 0.449 87 E N 3.321 123.343 120.200 -0.295 0.000 2.248 87 E HA 0.595 4.952 4.350 0.011 0.000 0.267 87 E C -1.136 175.490 176.600 0.043 0.000 0.877 87 E CA -0.740 55.580 56.400 -0.133 0.000 0.759 87 E CB 3.091 32.725 29.700 -0.111 0.000 1.182 87 E HN 0.364 nan 8.360 nan 0.000 0.418 88 L N 2.296 123.450 121.223 -0.114 0.000 2.313 88 L HA 0.331 4.677 4.340 0.011 0.000 0.283 88 L C -0.381 176.329 176.870 -0.267 0.000 1.013 88 L CA -0.942 53.686 54.840 -0.353 0.000 0.816 88 L CB 1.284 42.874 42.059 -0.783 0.000 1.236 88 L HN 0.471 nan 8.230 nan 0.000 0.419 89 D N 3.863 124.206 120.400 -0.095 0.000 2.365 89 D HA 0.163 4.809 4.640 0.011 0.000 0.237 89 D C 0.704 177.022 176.300 0.030 0.000 1.190 89 D CA -0.042 53.939 54.000 -0.032 0.000 0.867 89 D CB 1.117 41.937 40.800 0.033 0.000 1.050 89 D HN 0.423 nan 8.370 nan 0.000 0.491 90 L N 2.942 124.086 121.223 -0.132 0.000 2.599 90 L HA 0.000 4.347 4.340 0.011 0.000 0.230 90 L C 2.105 178.933 176.870 -0.070 0.000 1.141 90 L CA 0.641 55.385 54.840 -0.159 0.000 0.877 90 L CB -0.301 41.465 42.059 -0.488 0.000 1.009 90 L HN 0.456 nan 8.230 nan 0.000 0.447 91 T N -3.788 110.742 114.554 -0.040 0.000 3.100 91 T HA 0.136 4.492 4.350 0.011 0.000 0.253 91 T C 1.153 175.851 174.700 -0.003 0.000 1.118 91 T CA 0.310 62.398 62.100 -0.021 0.000 1.058 91 T CB 0.069 68.922 68.868 -0.025 0.000 0.953 91 T HN 0.242 nan 8.240 nan 0.000 0.515 92 G N 0.967 109.777 108.800 0.017 0.000 2.582 92 G HA2 0.360 4.326 3.960 0.011 0.000 0.232 92 G HA3 0.360 4.326 3.960 0.011 0.000 0.232 92 G C -0.871 173.996 174.900 -0.055 0.000 1.458 92 G CA -0.528 44.570 45.100 -0.003 0.000 1.062 92 G HN 0.372 nan 8.290 nan 0.000 0.566 93 D N -0.457 119.870 120.400 -0.122 0.000 2.339 93 D HA 0.166 4.812 4.640 0.011 0.000 0.256 93 D C 1.440 177.478 176.300 -0.437 0.000 1.214 93 D CA -0.117 53.765 54.000 -0.196 0.000 0.877 93 D CB 0.674 41.369 40.800 -0.174 0.000 1.111 93 D HN 0.127 nan 8.370 nan 0.000 0.478 94 L N 3.005 124.034 121.223 -0.324 0.000 2.341 94 L HA 0.025 4.371 4.340 0.011 0.000 0.214 94 L C 1.908 178.528 176.870 -0.417 0.000 1.115 94 L CA 0.285 54.874 54.840 -0.418 0.000 0.820 94 L CB -0.152 41.925 42.059 0.029 0.000 0.944 94 L HN 0.394 nan 8.230 nan 0.000 0.452 95 E N 0.428 120.471 120.200 -0.261 0.000 2.150 95 E HA -0.147 4.209 4.350 0.011 0.000 0.193 95 E C 2.385 178.879 176.600 -0.177 0.000 0.985 95 E CA 1.455 57.766 56.400 -0.148 0.000 0.814 95 E CB -0.268 29.380 29.700 -0.085 0.000 0.752 95 E HN 0.523 nan 8.360 nan 0.000 0.466 96 S N 0.796 116.316 115.700 -0.300 0.000 2.402 96 S HA -0.175 4.302 4.470 0.011 0.000 0.233 96 S C 1.840 176.407 174.600 -0.056 0.000 1.030 96 S CA 1.026 59.107 58.200 -0.199 0.000 1.003 96 S CB -0.651 62.412 63.200 -0.228 0.000 0.813 96 S HN 0.113 nan 8.310 nan 0.000 0.477 97 F N 2.226 122.208 119.950 0.054 0.000 2.365 97 F HA 0.210 4.745 4.527 0.012 0.000 0.300 97 F C 2.253 178.097 175.800 0.073 0.000 1.090 97 F CA 0.045 58.083 58.000 0.064 0.000 1.408 97 F CB -0.727 38.355 39.000 0.137 0.000 1.060 97 F HN 0.223 nan 8.300 nan 0.000 0.534 98 K N 0.126 120.652 120.400 0.210 0.000 2.283 98 K HA -0.097 4.230 4.320 0.011 0.000 0.202 98 K C 1.657 178.310 176.600 0.088 0.000 1.048 98 K CA 0.725 57.092 56.287 0.133 0.000 0.948 98 K CB -0.047 32.500 32.500 0.079 0.000 0.742 98 K HN 0.043 nan 8.250 nan 0.000 0.458 99 K N 0.945 121.392 120.400 0.078 0.000 2.418 99 K HA 0.067 4.394 4.320 0.011 0.000 0.195 99 K C 0.666 177.305 176.600 0.066 0.000 1.035 99 K CA 0.728 57.050 56.287 0.057 0.000 1.003 99 K CB 0.178 32.702 32.500 0.040 0.000 0.793 99 K HN 0.282 nan 8.250 nan 0.000 0.494 100 Q N -0.427 119.425 119.800 0.088 0.000 2.333 100 Q HA 0.470 4.816 4.340 0.011 0.000 0.266 100 Q C -0.676 175.345 176.000 0.035 0.000 1.053 100 Q CA -0.662 55.180 55.803 0.064 0.000 0.890 100 Q CB 2.151 30.934 28.738 0.076 0.000 1.337 100 Q HN -0.044 nan 8.270 nan 0.000 0.474 101 S N -0.128 115.570 115.700 -0.004 0.000 2.537 101 S HA 0.621 5.097 4.470 0.011 0.000 0.270 101 S C -1.848 172.765 174.600 0.021 0.000 1.142 101 S CA -0.643 57.563 58.200 0.010 0.000 0.870 101 S CB 0.606 63.856 63.200 0.082 0.000 1.112 101 S HN 0.366 nan 8.310 nan 0.000 0.466 102 F N 2.337 122.417 119.950 0.216 0.000 2.385 102 F HA 0.555 5.089 4.527 0.013 0.000 0.336 102 F C 0.386 176.280 175.800 0.157 0.000 1.100 102 F CA -0.939 57.166 58.000 0.176 0.000 1.116 102 F CB 1.504 40.615 39.000 0.184 0.000 1.166 102 F HN 0.293 nan 8.300 nan 0.000 0.511 103 V N 4.990 125.124 119.914 0.366 0.000 2.439 103 V HA 0.404 4.530 4.120 0.011 0.000 0.282 103 V C -0.080 176.147 176.094 0.222 0.000 1.039 103 V CA -0.704 61.739 62.300 0.239 0.000 0.913 103 V CB 1.478 33.435 31.823 0.223 0.000 0.983 103 V HN 0.496 nan 8.190 nan 0.000 0.460 104 L N 4.473 125.702 121.223 0.011 0.000 2.362 104 L HA 0.533 4.879 4.340 0.011 0.000 0.275 104 L C 0.131 176.662 176.870 -0.565 0.000 0.998 104 L CA -0.694 54.007 54.840 -0.232 0.000 0.820 104 L CB 1.930 43.884 42.059 -0.175 0.000 1.270 104 L HN 0.577 nan 8.230 nan 0.000 0.415 105 K N 3.306 122.905 120.400 -1.334 0.000 2.401 105 K HA 0.073 4.400 4.320 0.011 0.000 0.278 105 K C 0.055 176.370 176.600 -0.474 0.000 1.018 105 K CA -0.334 55.324 56.287 -1.049 0.000 0.981 105 K CB 0.672 32.204 32.500 -1.614 0.000 0.933 105 K HN 0.650 nan 8.250 nan 0.000 0.477 106 E N 2.809 122.845 120.200 -0.273 0.000 2.481 106 E HA 0.018 4.375 4.350 0.011 0.000 0.263 106 E C 0.720 177.274 176.600 -0.076 0.000 0.992 106 E CA 0.271 56.597 56.400 -0.123 0.000 0.938 106 E CB 0.223 29.880 29.700 -0.072 0.000 0.933 106 E HN 0.833 nan 8.360 nan 0.000 0.453 107 G N 1.454 110.243 108.800 -0.018 0.000 2.220 107 G HA2 -0.359 3.607 3.960 0.011 0.000 0.269 107 G HA3 -0.359 3.607 3.960 0.011 0.000 0.269 107 G C 0.408 175.341 174.900 0.054 0.000 0.977 107 G CA 0.366 45.476 45.100 0.018 0.000 0.634 107 G HN 1.186 nan 8.290 nan 0.000 0.539 108 V N -1.767 118.188 119.914 0.068 0.000 2.881 108 V HA 0.699 4.826 4.120 0.011 0.000 0.303 108 V C 0.415 176.645 176.094 0.226 0.000 1.070 108 V CA -0.868 61.519 62.300 0.145 0.000 1.074 108 V CB 1.434 33.382 31.823 0.209 0.000 1.012 108 V HN 0.342 nan 8.190 nan 0.000 0.482 109 E N 2.890 123.209 120.200 0.197 0.000 2.343 109 E HA 0.568 4.925 4.350 0.011 0.000 0.269 109 E C -1.102 175.667 176.600 0.281 0.000 1.047 109 E CA -0.174 56.327 56.400 0.168 0.000 0.874 109 E CB 1.390 31.135 29.700 0.075 0.000 1.033 109 E HN 0.878 nan 8.360 nan 0.000 0.409 110 Y N -0.997 119.333 120.300 0.050 0.000 2.713 110 Y HA 0.597 5.152 4.550 0.008 0.000 0.335 110 Y C -1.340 174.570 175.900 0.016 0.000 1.222 110 Y CA -1.383 56.739 58.100 0.038 0.000 1.061 110 Y CB 1.076 39.575 38.460 0.065 0.000 1.314 110 Y HN 0.311 nan 8.280 nan 0.000 0.453 111 R N 1.115 121.640 120.500 0.041 0.000 2.795 111 R HA 0.723 5.070 4.340 0.011 0.000 0.275 111 R C -1.756 174.586 176.300 0.071 0.000 0.981 111 R CA -1.026 55.031 56.100 -0.072 0.000 0.917 111 R CB 2.626 32.857 30.300 -0.116 0.000 1.202 111 R HN 0.643 nan 8.270 nan 0.000 0.469 112 I N 1.552 122.118 120.570 -0.007 0.000 2.336 112 I HA 0.274 4.450 4.170 0.011 0.000 0.292 112 I C -0.070 175.957 176.117 -0.149 0.000 0.991 112 I CA -0.178 61.132 61.300 0.017 0.000 1.227 112 I CB 1.271 39.378 38.000 0.179 0.000 1.366 112 I HN 0.290 nan 8.210 nan 0.000 0.466 113 K N 6.922 127.237 120.400 -0.142 0.000 2.265 113 K HA 0.533 4.859 4.320 0.011 0.000 0.267 113 K C -1.138 175.377 176.600 -0.142 0.000 0.994 113 K CA -0.596 55.593 56.287 -0.162 0.000 0.860 113 K CB 0.829 33.244 32.500 -0.140 0.000 1.099 113 K HN 0.439 nan 8.250 nan 0.000 0.448 114 I N 3.309 123.829 120.570 -0.084 0.000 2.321 114 I HA 0.179 4.356 4.170 0.011 0.000 0.291 114 I C -0.098 176.027 176.117 0.014 0.000 0.998 114 I CA -0.469 60.751 61.300 -0.133 0.000 1.227 114 I CB 1.135 38.944 38.000 -0.317 0.000 1.368 114 I HN 0.511 nan 8.210 nan 0.000 0.466 115 S N 7.595 123.251 115.700 -0.073 0.000 2.499 115 S HA 0.781 5.257 4.470 0.011 0.000 0.279 115 S C -0.450 174.153 174.600 0.005 0.000 1.219 115 S CA -0.416 57.749 58.200 -0.058 0.000 1.062 115 S CB 0.735 63.861 63.200 -0.124 0.000 0.978 115 S HN 0.480 nan 8.310 nan 0.000 0.489 116 F N 0.020 119.866 119.950 -0.174 0.000 2.693 116 F HA 0.679 5.212 4.527 0.010 0.000 0.309 116 F C -1.020 174.766 175.800 -0.023 0.000 1.129 116 F CA -1.370 56.536 58.000 -0.156 0.000 0.948 116 F CB 1.140 39.981 39.000 -0.265 0.000 1.315 116 F HN 0.300 nan 8.300 nan 0.000 0.447 117 R N 1.261 121.825 120.500 0.106 0.000 2.664 117 R HA 0.824 5.170 4.340 0.011 0.000 0.286 117 R C -1.685 174.759 176.300 0.240 0.000 0.967 117 R CA -1.346 54.799 56.100 0.074 0.000 0.933 117 R CB 2.589 32.907 30.300 0.030 0.000 1.146 117 R HN 0.602 nan 8.270 nan 0.000 0.468 118 V N 3.154 123.218 119.914 0.249 0.000 2.409 118 V HA 0.316 4.443 4.120 0.011 0.000 0.291 118 V C -0.451 175.740 176.094 0.162 0.000 1.020 118 V CA -0.943 61.505 62.300 0.247 0.000 0.848 118 V CB 1.571 33.592 31.823 0.329 0.000 0.990 118 V HN 0.690 nan 8.190 nan 0.000 0.430 119 N N 3.819 122.594 118.700 0.124 0.000 2.370 119 N HA 0.624 5.370 4.740 0.011 0.000 0.303 119 N C 0.698 176.261 175.510 0.089 0.000 1.103 119 N CA -0.623 52.482 53.050 0.092 0.000 0.848 119 N CB 2.243 40.776 38.487 0.077 0.000 1.235 119 N HN 0.653 nan 8.380 nan 0.000 0.496 120 R N -0.340 120.203 120.500 0.073 0.000 1.196 120 R HA -0.258 4.089 4.340 0.011 0.000 0.018 120 R C -0.213 176.127 176.300 0.066 0.000 0.961 120 R CA 2.061 58.200 56.100 0.064 0.000 1.985 120 R CB -0.993 29.344 30.300 0.061 0.000 0.134 120 R HN 0.877 nan 8.270 nan 0.000 0.731 121 E N 0.890 121.135 120.200 0.076 0.000 2.429 121 E HA 0.570 4.927 4.350 0.011 0.000 0.276 121 E C -0.691 175.960 176.600 0.085 0.000 0.953 121 E CA -0.937 55.507 56.400 0.072 0.000 0.787 121 E CB 1.538 31.275 29.700 0.061 0.000 1.307 121 E HN 0.188 nan 8.360 nan 0.000 0.458 122 I N 1.417 122.032 120.570 0.076 0.000 2.775 122 I HA -0.013 4.163 4.170 0.011 0.000 0.290 122 I C -0.323 175.840 176.117 0.077 0.000 1.203 122 I CA 0.100 61.447 61.300 0.078 0.000 1.433 122 I CB 0.466 38.499 38.000 0.054 0.000 1.354 122 I HN 0.275 nan 8.210 nan 0.000 0.579 123 V N 5.773 125.740 119.914 0.088 0.000 2.513 123 V HA 0.526 4.652 4.120 0.011 0.000 0.299 123 V C 0.044 176.176 176.094 0.064 0.000 1.035 123 V CA -0.481 61.862 62.300 0.071 0.000 0.889 123 V CB 1.488 33.332 31.823 0.034 0.000 0.988 123 V HN 0.886 nan 8.190 nan 0.000 0.440 124 S N 1.654 117.380 115.700 0.043 0.000 2.634 124 S HA 0.791 5.267 4.470 0.011 0.000 0.296 124 S C 0.667 175.271 174.600 0.008 0.000 1.104 124 S CA -0.170 58.044 58.200 0.023 0.000 0.920 124 S CB 1.673 64.882 63.200 0.015 0.000 1.111 124 S HN 2.232 nan 8.310 nan 0.000 0.493 125 G N 1.009 109.804 108.800 -0.007 0.000 2.283 125 G HA2 -0.232 3.735 3.960 0.011 0.000 0.280 125 G HA3 -0.232 3.735 3.960 0.011 0.000 0.280 125 G C 0.071 174.935 174.900 -0.060 0.000 1.029 125 G CA 0.417 45.503 45.100 -0.023 0.000 0.840 125 G HN 0.693 nan 8.290 nan 0.000 0.505 126 M N -0.699 118.844 119.600 -0.096 0.000 2.248 126 M HA 0.337 4.823 4.480 0.011 0.000 0.337 126 M C 0.568 176.697 176.300 -0.286 0.000 1.121 126 M CA 0.728 55.878 55.300 -0.250 0.000 1.155 126 M CB 1.112 33.480 32.600 -0.386 0.000 1.514 126 M HN 0.246 nan 8.290 nan 0.000 0.452 127 K N 2.139 122.317 120.400 -0.370 0.000 2.513 127 K HA 0.337 4.664 4.320 0.011 0.000 0.251 127 K C -2.109 174.356 176.600 -0.225 0.000 0.939 127 K CA -0.615 55.529 56.287 -0.237 0.000 0.793 127 K CB 2.084 34.512 32.500 -0.120 0.000 1.241 127 K HN 0.547 nan 8.250 nan 0.000 0.431 128 Y N 5.117 125.300 120.300 -0.194 0.000 2.352 128 Y HA 0.549 5.105 4.550 0.010 0.000 0.339 128 Y C -1.162 174.799 175.900 0.102 0.000 0.992 128 Y CA -0.905 57.223 58.100 0.047 0.000 1.100 128 Y CB 0.815 39.419 38.460 0.239 0.000 1.192 128 Y HN 0.444 nan 8.280 nan 0.000 0.458 129 I N 5.844 126.094 120.570 -0.533 0.000 2.509 129 I HA 0.409 4.586 4.170 0.011 0.000 0.293 129 I C -1.027 174.612 176.117 -0.796 0.000 1.020 129 I CA -0.849 60.076 61.300 -0.626 0.000 1.088 129 I CB 2.168 39.927 38.000 -0.402 0.000 1.267 129 I HN 0.486 nan 8.210 nan 0.000 0.430 130 Q N 4.867 124.242 119.800 -0.708 0.000 2.292 130 Q HA 0.421 4.768 4.340 0.011 0.000 0.270 130 Q C -1.358 174.369 176.000 -0.455 0.000 1.024 130 Q CA -0.747 54.793 55.803 -0.439 0.000 0.768 130 Q CB 2.373 31.004 28.738 -0.179 0.000 1.250 130 Q HN 0.548 nan 8.270 nan 0.000 0.447 131 H N 1.822 120.843 119.070 -0.081 0.000 2.556 131 H HA 0.300 4.863 4.556 0.011 0.000 0.310 131 H C -0.484 174.898 175.328 0.090 0.000 1.057 131 H CA -0.236 55.865 56.048 0.089 0.000 1.264 131 H CB 1.315 31.147 29.762 0.117 0.000 1.404 131 H HN 0.422 nan 8.280 nan 0.000 0.462 132 T N 4.251 118.888 114.554 0.138 0.000 2.824 132 T HA 0.341 4.698 4.350 0.011 0.000 0.280 132 T C -0.461 174.245 174.700 0.010 0.000 0.995 132 T CA -0.502 61.644 62.100 0.078 0.000 1.009 132 T CB 0.517 69.373 68.868 -0.021 0.000 0.955 132 T HN 0.326 nan 8.240 nan 0.000 0.452 133 Y N 1.386 121.752 120.300 0.111 0.000 2.429 133 Y HA 0.609 5.165 4.550 0.011 0.000 0.342 133 Y C 0.477 176.402 175.900 0.043 0.000 1.004 133 Y CA -1.169 56.990 58.100 0.098 0.000 1.075 133 Y CB 1.655 40.141 38.460 0.042 0.000 1.214 133 Y HN 0.394 nan 8.280 nan 0.000 0.455 134 R N 2.715 123.266 120.500 0.086 0.000 2.476 134 R HA 0.308 4.655 4.340 0.011 0.000 0.305 134 R C -1.163 175.039 176.300 -0.165 0.000 0.965 134 R CA -0.594 55.355 56.100 -0.253 0.000 0.867 134 R CB 0.369 30.430 30.300 -0.400 0.000 1.176 134 R HN 0.940 nan 8.270 nan 0.000 0.447 135 Y N 2.747 123.034 120.300 -0.022 0.000 3.589 135 Y HA -0.323 4.233 4.550 0.011 0.000 0.218 135 Y C 1.170 177.089 175.900 0.032 0.000 1.234 135 Y CA 0.352 58.443 58.100 -0.016 0.000 1.576 135 Y CB -1.452 36.985 38.460 -0.038 0.000 1.487 135 Y HN 1.121 nan 8.280 nan 0.000 0.616 136 G N -1.495 107.418 108.800 0.187 0.000 2.179 136 G HA2 -0.262 3.704 3.960 0.011 0.000 0.260 136 G HA3 -0.262 3.704 3.960 0.011 0.000 0.260 136 G C -0.165 174.883 174.900 0.248 0.000 0.977 136 G CA 0.018 45.214 45.100 0.161 0.000 0.641 136 G HN 0.523 nan 8.290 nan 0.000 0.533 137 V N 0.876 120.947 119.914 0.262 0.000 2.547 137 V HA 0.545 4.671 4.120 0.011 0.000 0.299 137 V C 0.266 176.494 176.094 0.222 0.000 1.040 137 V CA -1.390 61.054 62.300 0.239 0.000 0.913 137 V CB 1.658 33.562 31.823 0.135 0.000 0.992 137 V HN 0.261 nan 8.190 nan 0.000 0.449 138 Y N 5.433 125.674 120.300 -0.098 0.000 2.496 138 Y HA 0.277 4.834 4.550 0.011 0.000 0.334 138 Y C 0.845 176.574 175.900 -0.284 0.000 1.080 138 Y CA -0.660 57.097 58.100 -0.571 0.000 1.355 138 Y CB 0.682 38.884 38.460 -0.430 0.000 1.193 138 Y HN 0.666 nan 8.280 nan 0.000 0.523 139 I N 0.436 120.875 120.570 -0.219 0.000 4.124 139 I HA 0.435 4.611 4.170 0.011 0.000 0.311 139 I C -0.498 175.449 176.117 -0.283 0.000 1.259 139 I CA -0.022 61.152 61.300 -0.211 0.000 1.315 139 I CB 0.877 38.834 38.000 -0.072 0.000 1.223 139 I HN 0.399 nan 8.210 nan 0.000 0.441 140 D N -0.005 120.231 120.400 -0.274 0.000 2.934 140 D HA 0.356 5.003 4.640 0.011 0.000 0.230 140 D C -1.739 174.499 176.300 -0.103 0.000 1.204 140 D CA -0.402 53.476 54.000 -0.203 0.000 0.873 140 D CB 2.018 42.742 40.800 -0.126 0.000 1.645 140 D HN 0.166 nan 8.370 nan 0.000 0.502 141 Y N 2.410 122.579 120.300 -0.218 0.000 2.335 141 Y HA 0.627 5.184 4.550 0.012 0.000 0.338 141 Y C -1.198 174.582 175.900 -0.198 0.000 0.977 141 Y CA -0.183 57.830 58.100 -0.146 0.000 1.114 141 Y CB 1.774 40.179 38.460 -0.092 0.000 1.182 141 Y HN 0.287 nan 8.280 nan 0.000 0.463 142 T N 6.372 120.400 114.554 -0.877 0.000 2.921 142 T HA 0.359 4.716 4.350 0.011 0.000 0.297 142 T C -1.686 172.387 174.700 -1.045 0.000 1.013 142 T CA -0.827 60.812 62.100 -0.769 0.000 0.990 142 T CB 1.198 69.772 68.868 -0.491 0.000 1.023 142 T HN 0.694 nan 8.240 nan 0.000 0.447 143 D N 0.705 120.597 120.400 -0.846 0.000 2.523 143 D HA 0.572 5.219 4.640 0.011 0.000 0.236 143 D C -1.521 174.439 176.300 -0.567 0.000 1.094 143 D CA -0.782 52.852 54.000 -0.611 0.000 0.942 143 D CB 0.895 41.498 40.800 -0.328 0.000 1.447 143 D HN 0.468 nan 8.370 nan 0.000 0.479 144 Y N -0.497 119.800 120.300 -0.005 0.000 2.457 144 Y HA 0.389 4.945 4.550 0.010 0.000 0.343 144 Y C -0.156 175.756 175.900 0.019 0.000 0.994 144 Y CA -1.359 56.811 58.100 0.117 0.000 1.031 144 Y CB 1.970 40.659 38.460 0.382 0.000 1.246 144 Y HN 0.092 nan 8.280 nan 0.000 0.449 145 M N 2.853 122.562 119.600 0.183 0.000 2.217 145 M HA 0.114 4.600 4.480 0.011 0.000 0.352 145 M C 0.596 176.902 176.300 0.012 0.000 1.376 145 M CA 0.048 55.386 55.300 0.064 0.000 1.107 145 M CB 0.669 33.316 32.600 0.079 0.000 1.723 145 M HN 0.721 nan 8.290 nan 0.000 0.461 146 V N 2.090 121.887 119.914 -0.194 0.000 2.581 146 V HA 0.428 4.555 4.120 0.011 0.000 0.240 146 V C 1.338 177.500 176.094 0.112 0.000 1.054 146 V CA 1.410 63.522 62.300 -0.313 0.000 1.076 146 V CB -0.208 31.207 31.823 -0.681 0.000 0.748 146 V HN 1.111 nan 8.190 nan 0.000 0.474 147 G N 0.193 109.020 108.800 0.046 0.000 2.418 147 G HA2 -0.140 3.826 3.960 0.011 0.000 0.206 147 G HA3 -0.140 3.826 3.960 0.011 0.000 0.206 147 G C -0.329 174.601 174.900 0.050 0.000 1.202 147 G CA -0.135 44.988 45.100 0.037 0.000 1.061 147 G HN 0.452 nan 8.290 nan 0.000 0.563 148 S N -0.196 115.440 115.700 -0.106 0.000 2.472 148 S HA 0.786 5.262 4.470 0.011 0.000 0.303 148 S C -1.370 173.001 174.600 -0.381 0.000 1.099 148 S CA -0.297 57.844 58.200 -0.098 0.000 1.077 148 S CB 1.542 64.692 63.200 -0.085 0.000 1.031 148 S HN 0.612 nan 8.310 nan 0.000 0.487 149 Y N 0.200 120.440 120.300 -0.099 0.000 2.457 149 Y HA 0.570 5.126 4.550 0.010 0.000 0.343 149 Y C 0.644 176.505 175.900 -0.065 0.000 0.994 149 Y CA -0.827 57.142 58.100 -0.218 0.000 1.031 149 Y CB 1.832 40.059 38.460 -0.388 0.000 1.246 149 Y HN 0.813 nan 8.280 nan 0.000 0.449 150 G N 2.969 111.846 108.800 0.128 0.000 2.448 150 G HA2 0.502 4.469 3.960 0.011 0.000 0.285 150 G HA3 0.502 4.469 3.960 0.011 0.000 0.285 150 G C -2.821 172.245 174.900 0.278 0.000 1.176 150 G CA -1.741 43.466 45.100 0.178 0.000 0.852 150 G HN 0.306 nan 8.290 nan 0.000 0.530 151 P HA 0.228 nan 4.420 nan 0.000 0.271 151 P C -0.484 176.901 177.300 0.141 0.000 1.220 151 P CA 0.064 63.270 63.100 0.177 0.000 0.768 151 P CB 0.845 32.615 31.700 0.115 0.000 0.848 152 R N 0.843 121.406 120.500 0.105 0.000 2.709 152 R HA 0.627 4.974 4.340 0.011 0.000 0.270 152 R C 0.251 176.525 176.300 -0.043 0.000 1.038 152 R CA -0.874 55.235 56.100 0.014 0.000 0.872 152 R CB 0.093 30.378 30.300 -0.025 0.000 1.259 152 R HN 0.164 nan 8.270 nan 0.000 0.473 153 A N 0.910 123.694 122.820 -0.059 0.000 1.902 153 A HA -0.124 4.202 4.320 0.011 0.000 0.217 153 A C 0.743 178.247 177.584 -0.134 0.000 1.181 153 A CA 1.474 53.467 52.037 -0.074 0.000 0.623 153 A CB -0.532 18.433 19.000 -0.059 0.000 0.818 153 A HN 0.729 nan 8.150 nan 0.000 0.443 154 E N 1.146 121.229 120.200 -0.195 0.000 2.324 154 E HA 0.148 4.505 4.350 0.011 0.000 0.271 154 E C 0.008 176.358 176.600 -0.416 0.000 1.028 154 E CA -0.254 55.987 56.400 -0.264 0.000 0.890 154 E CB 0.349 29.893 29.700 -0.260 0.000 1.004 154 E HN 0.646 nan 8.360 nan 0.000 0.431 155 E N 3.442 123.444 120.200 -0.331 0.000 2.436 155 E HA -0.066 4.290 4.350 0.011 0.000 0.262 155 E C -1.054 175.218 176.600 -0.547 0.000 1.063 155 E CA 0.056 56.227 56.400 -0.383 0.000 0.944 155 E CB 0.409 29.958 29.700 -0.251 0.000 0.950 155 E HN 0.358 nan 8.360 nan 0.000 0.444 156 Y N 0.314 120.268 120.300 -0.577 0.000 2.453 156 Y HA 0.311 4.867 4.550 0.010 0.000 0.326 156 Y C 0.050 175.627 175.900 -0.540 0.000 1.186 156 Y CA -0.778 56.951 58.100 -0.619 0.000 1.200 156 Y CB 1.739 39.590 38.460 -1.015 0.000 1.247 156 Y HN 0.501 nan 8.280 nan 0.000 0.482 157 E N 1.976 122.151 120.200 -0.041 0.000 2.216 157 E HA 0.224 4.581 4.350 0.011 0.000 0.260 157 E C -1.766 174.970 176.600 0.227 0.000 0.880 157 E CA -0.690 55.736 56.400 0.043 0.000 0.765 157 E CB 1.760 31.452 29.700 -0.014 0.000 1.174 157 E HN 0.404 nan 8.360 nan 0.000 0.417 158 F N 4.416 124.492 119.950 0.209 0.000 2.410 158 F HA 0.426 4.961 4.527 0.014 0.000 0.349 158 F C -1.325 174.511 175.800 0.061 0.000 1.117 158 F CA -0.646 57.484 58.000 0.217 0.000 1.104 158 F CB 0.495 39.676 39.000 0.302 0.000 1.122 158 F HN 0.331 nan 8.300 nan 0.000 0.483 159 L N 6.330 127.011 121.223 -0.905 0.000 2.333 159 L HA 0.373 4.720 4.340 0.011 0.000 0.280 159 L C 0.222 176.415 176.870 -1.129 0.000 1.004 159 L CA -0.855 53.502 54.840 -0.806 0.000 0.820 159 L CB 2.151 43.988 42.059 -0.370 0.000 1.247 159 L HN 0.813 nan 8.230 nan 0.000 0.416 160 T N 1.146 115.174 114.554 -0.876 0.000 2.748 160 T HA 0.328 4.684 4.350 0.011 0.000 0.304 160 T C -2.363 172.154 174.700 -0.304 0.000 1.041 160 T CA -1.238 60.482 62.100 -0.633 0.000 1.033 160 T CB 0.664 69.106 68.868 -0.710 0.000 0.995 160 T HN 0.231 nan 8.240 nan 0.000 0.536 161 P HA 0.201 nan 4.420 nan 0.000 0.271 161 P C -0.401 176.843 177.300 -0.093 0.000 1.244 161 P CA -0.688 62.383 63.100 -0.048 0.000 0.793 161 P CB 0.154 31.886 31.700 0.055 0.000 0.984 162 V N 1.096 120.959 119.914 -0.085 0.000 2.540 162 V HA 0.002 4.128 4.120 0.011 0.000 0.297 162 V C 0.778 176.776 176.094 -0.160 0.000 1.024 162 V CA 0.945 63.170 62.300 -0.125 0.000 1.105 162 V CB -0.377 31.399 31.823 -0.077 0.000 0.938 162 V HN 0.507 nan 8.190 nan 0.000 0.482 163 E N 3.261 123.253 120.200 -0.346 0.000 2.264 163 E HA 0.599 4.955 4.350 0.011 0.000 0.260 163 E C -0.649 175.708 176.600 -0.406 0.000 0.961 163 E CA -0.665 55.479 56.400 -0.428 0.000 0.834 163 E CB 1.756 31.056 29.700 -0.665 0.000 1.230 163 E HN 0.758 nan 8.360 nan 0.000 0.412 164 E N 0.467 120.568 120.200 -0.164 0.000 2.256 164 E HA 0.629 4.986 4.350 0.011 0.000 0.268 164 E C -1.395 175.332 176.600 0.211 0.000 0.877 164 E CA -1.036 55.395 56.400 0.051 0.000 0.757 164 E CB 1.385 31.096 29.700 0.018 0.000 1.183 164 E HN 0.599 nan 8.360 nan 0.000 0.418 165 A N 5.124 128.128 122.820 0.307 0.000 2.483 165 A HA 0.339 4.665 4.320 0.011 0.000 0.238 165 A C -2.131 175.486 177.584 0.054 0.000 1.070 165 A CA -0.833 51.302 52.037 0.164 0.000 0.770 165 A CB -0.170 18.863 19.000 0.056 0.000 1.008 165 A HN 0.500 nan 8.150 nan 0.000 0.497 166 P HA 0.363 nan 4.420 nan 0.000 0.275 166 P C -0.786 176.519 177.300 0.009 0.000 1.266 166 P CA -0.320 62.777 63.100 -0.004 0.000 0.793 166 P CB 0.753 32.434 31.700 -0.031 0.000 1.074 167 K N -0.996 119.412 120.400 0.015 0.000 2.527 167 K HA 0.595 4.922 4.320 0.011 0.000 0.260 167 K C -1.025 175.586 176.600 0.019 0.000 0.937 167 K CA -0.288 56.005 56.287 0.011 0.000 0.826 167 K CB 1.470 33.974 32.500 0.006 0.000 1.359 167 K HN 0.899 nan 8.250 nan 0.000 0.434 168 G N 2.187 110.996 108.800 0.015 0.000 2.587 168 G HA2 -0.153 3.814 3.960 0.011 0.000 0.686 168 G HA3 -0.153 3.814 3.960 0.011 0.000 0.686 168 G C 0.068 174.983 174.900 0.026 0.000 1.236 168 G CA -0.130 44.981 45.100 0.018 0.000 0.820 168 G HN 0.712 nan 8.290 nan 0.000 0.645 169 M N 0.582 120.196 119.600 0.023 0.000 2.108 169 M HA -0.031 4.455 4.480 0.011 0.000 0.257 169 M C 2.217 178.542 176.300 0.041 0.000 1.071 169 M CA 2.424 57.740 55.300 0.027 0.000 1.093 169 M CB -0.534 32.079 32.600 0.022 0.000 1.345 169 M HN 0.586 nan 8.290 nan 0.000 0.403 170 L N -0.060 121.189 121.223 0.043 0.000 2.362 170 L HA 0.047 4.394 4.340 0.011 0.000 0.219 170 L C 2.422 179.339 176.870 0.078 0.000 1.134 170 L CA 1.638 56.512 54.840 0.057 0.000 0.807 170 L CB -1.653 40.435 42.059 0.048 0.000 0.927 170 L HN 0.457 nan 8.230 nan 0.000 0.447 171 A N -1.071 121.798 122.820 0.082 0.000 2.123 171 A HA -0.005 4.321 4.320 0.011 0.000 0.214 171 A C 1.430 179.121 177.584 0.179 0.000 1.152 171 A CA 0.123 52.238 52.037 0.131 0.000 0.728 171 A CB -0.254 18.800 19.000 0.089 0.000 0.814 171 A HN 0.260 nan 8.150 nan 0.000 0.464 172 R N -0.846 119.720 120.500 0.109 0.000 2.679 172 R HA 0.477 4.823 4.340 0.011 0.000 0.269 172 R C 0.654 177.001 176.300 0.079 0.000 1.076 172 R CA 0.789 56.948 56.100 0.099 0.000 1.160 172 R CB 0.347 30.679 30.300 0.055 0.000 1.054 172 R HN 0.547 nan 8.270 nan 0.000 0.507 173 G N 0.088 108.930 108.800 0.071 0.000 2.343 173 G HA2 -0.139 3.827 3.960 0.011 0.000 0.562 173 G HA3 -0.139 3.827 3.960 0.011 0.000 0.562 173 G C -1.194 173.691 174.900 -0.026 0.000 1.269 173 G CA -0.975 44.142 45.100 0.028 0.000 1.011 173 G HN 0.475 nan 8.290 nan 0.000 0.498 174 S N -0.186 115.484 115.700 -0.049 0.000 2.525 174 S HA 0.740 5.216 4.470 0.011 0.000 0.278 174 S C -0.992 173.441 174.600 -0.277 0.000 1.234 174 S CA -0.119 58.066 58.200 -0.025 0.000 1.058 174 S CB 0.871 64.102 63.200 0.052 0.000 0.983 174 S HN 0.505 nan 8.310 nan 0.000 0.495 175 Y N 0.346 120.611 120.300 -0.058 0.000 2.485 175 Y HA 0.479 5.036 4.550 0.012 0.000 0.345 175 Y C 0.394 176.233 175.900 -0.102 0.000 0.998 175 Y CA -0.819 57.220 58.100 -0.101 0.000 1.059 175 Y CB 1.764 40.153 38.460 -0.118 0.000 1.234 175 Y HN 0.468 nan 8.280 nan 0.000 0.461 176 S N 2.712 118.453 115.700 0.067 0.000 2.454 176 S HA 0.650 5.126 4.470 0.011 0.000 0.306 176 S C -0.998 173.558 174.600 -0.073 0.000 1.100 176 S CA -0.502 57.678 58.200 -0.034 0.000 1.087 176 S CB 0.554 63.746 63.200 -0.012 0.000 1.019 176 S HN 0.361 nan 8.310 nan 0.000 0.480 177 I N 3.083 123.441 120.570 -0.353 0.000 2.406 177 I HA 0.326 4.502 4.170 0.011 0.000 0.290 177 I C -0.031 175.920 176.117 -0.275 0.000 0.999 177 I CA -0.266 60.776 61.300 -0.430 0.000 1.124 177 I CB 1.418 38.823 38.000 -0.990 0.000 1.289 177 I HN 0.374 nan 8.210 nan 0.000 0.441 178 K N 4.568 124.941 120.400 -0.045 0.000 2.268 178 K HA 0.473 4.800 4.320 0.011 0.000 0.276 178 K C -0.530 176.037 176.600 -0.054 0.000 1.080 178 K CA -0.300 55.981 56.287 -0.010 0.000 0.910 178 K CB 0.971 33.511 32.500 0.066 0.000 1.163 178 K HN 0.509 nan 8.250 nan 0.000 0.465 179 S N 2.934 118.473 115.700 -0.269 0.000 2.480 179 S HA 0.381 4.858 4.470 0.011 0.000 0.286 179 S C -0.322 173.988 174.600 -0.482 0.000 1.180 179 S CA -0.768 57.111 58.200 -0.534 0.000 1.075 179 S CB 0.801 63.319 63.200 -1.136 0.000 0.996 179 S HN 0.435 nan 8.310 nan 0.000 0.487 180 R N 1.834 122.194 120.500 -0.234 0.000 2.532 180 R HA 0.360 4.707 4.340 0.011 0.000 0.297 180 R C -1.542 174.933 176.300 0.293 0.000 0.984 180 R CA -0.455 55.668 56.100 0.039 0.000 0.884 180 R CB 1.690 32.027 30.300 0.061 0.000 1.182 180 R HN 0.563 nan 8.270 nan 0.000 0.442 181 F N 2.216 122.353 119.950 0.310 0.000 2.385 181 F HA 0.333 4.866 4.527 0.010 0.000 0.360 181 F C 0.307 176.254 175.800 0.246 0.000 1.122 181 F CA 0.268 58.463 58.000 0.326 0.000 1.090 181 F CB 1.445 40.657 39.000 0.354 0.000 1.150 181 F HN 0.456 nan 8.300 nan 0.000 0.472 182 T N 2.936 117.467 114.554 -0.039 0.000 2.590 182 T HA 0.546 4.902 4.350 0.011 0.000 0.282 182 T C -1.643 173.012 174.700 -0.075 0.000 0.989 182 T CA -0.246 61.840 62.100 -0.023 0.000 1.091 182 T CB 1.195 70.049 68.868 -0.022 0.000 1.460 182 T HN 0.682 nan 8.240 nan 0.000 0.499 183 D N -1.011 119.357 120.400 -0.054 0.000 2.946 183 D HA 0.361 5.007 4.640 0.011 0.000 0.337 183 D C 0.230 176.514 176.300 -0.026 0.000 1.332 183 D CA -0.412 53.568 54.000 -0.034 0.000 0.935 183 D CB -0.299 40.538 40.800 0.062 0.000 1.440 183 D HN 0.335 nan 8.370 nan 0.000 0.540 184 D N -0.359 120.033 120.400 -0.013 0.000 2.133 184 D HA -0.142 4.505 4.640 0.011 0.000 0.192 184 D C 0.814 177.109 176.300 -0.007 0.000 1.001 184 D CA 1.431 55.427 54.000 -0.008 0.000 0.844 184 D CB -0.212 40.588 40.800 0.000 0.000 0.944 184 D HN 0.407 nan 8.370 nan 0.000 0.447 185 D N 0.324 120.722 120.400 -0.005 0.000 2.378 185 D HA -0.047 4.599 4.640 0.011 0.000 0.227 185 D C 0.561 176.845 176.300 -0.026 0.000 1.012 185 D CA 0.269 54.263 54.000 -0.010 0.000 0.905 185 D CB 0.139 40.938 40.800 -0.001 0.000 0.895 185 D HN 0.318 nan 8.370 nan 0.000 0.532 186 K N -0.465 119.913 120.400 -0.036 0.000 3.230 186 K HA -0.123 4.204 4.320 0.011 0.000 0.285 186 K C -0.313 176.236 176.600 -0.085 0.000 1.196 186 K CA 0.431 56.691 56.287 -0.045 0.000 0.838 186 K CB -2.650 29.837 32.500 -0.021 0.000 1.262 186 K HN 0.145 nan 8.250 nan 0.000 0.492 187 T N 1.676 116.137 114.554 -0.154 0.000 2.928 187 T HA 0.012 4.369 4.350 0.011 0.000 0.305 187 T C 0.307 174.792 174.700 -0.359 0.000 1.035 187 T CA -0.130 61.804 62.100 -0.277 0.000 1.145 187 T CB 0.832 69.442 68.868 -0.429 0.000 0.963 187 T HN 0.091 nan 8.240 nan 0.000 0.545 188 D N 1.350 121.626 120.400 -0.207 0.000 2.517 188 D HA 0.062 4.709 4.640 0.011 0.000 0.220 188 D C 1.232 177.511 176.300 -0.034 0.000 1.158 188 D CA -0.295 53.661 54.000 -0.073 0.000 0.992 188 D CB 0.011 40.819 40.800 0.014 0.000 1.058 188 D HN 0.518 nan 8.370 nan 0.000 0.516 189 H N 1.980 121.152 119.070 0.169 0.000 2.353 189 H HA 0.061 4.623 4.556 0.011 0.000 0.300 189 H C 0.387 175.864 175.328 0.248 0.000 1.090 189 H CA 0.723 56.897 56.048 0.209 0.000 1.327 189 H CB 0.400 30.323 29.762 0.268 0.000 1.383 189 H HN 0.284 nan 8.280 nan 0.000 0.508 190 L N -0.393 121.099 121.223 0.448 0.000 2.643 190 L HA 0.262 4.608 4.340 0.011 0.000 0.257 190 L C -1.223 176.001 176.870 0.590 0.000 0.922 190 L CA -0.205 54.912 54.840 0.463 0.000 0.909 190 L CB 2.259 44.575 42.059 0.429 0.000 1.424 190 L HN -0.179 nan 8.230 nan 0.000 0.422 191 S N 2.964 118.957 115.700 0.488 0.000 2.502 191 S HA 0.876 5.353 4.470 0.011 0.000 0.304 191 S C -1.602 173.323 174.600 0.541 0.000 1.097 191 S CA -0.396 58.027 58.200 0.373 0.000 1.045 191 S CB 1.160 64.481 63.200 0.201 0.000 1.019 191 S HN 0.635 nan 8.310 nan 0.000 0.481 192 W N 1.623 123.082 121.300 0.265 0.000 3.025 192 W HA 0.788 5.453 4.660 0.009 0.000 0.343 192 W C -1.450 175.282 176.519 0.355 0.000 1.246 192 W CA -0.811 56.715 57.345 0.302 0.000 1.178 192 W CB 0.711 30.383 29.460 0.354 0.000 1.463 192 W HN 0.563 nan 8.180 nan 0.000 0.578 193 E N 2.071 122.582 120.200 0.519 0.000 2.272 193 E HA 0.541 4.898 4.350 0.011 0.000 0.269 193 E C -1.050 175.898 176.600 0.580 0.000 0.877 193 E CA -0.758 55.851 56.400 0.348 0.000 0.755 193 E CB 1.761 31.559 29.700 0.163 0.000 1.192 193 E HN 0.603 nan 8.360 nan 0.000 0.422 194 W N 2.292 123.720 121.300 0.213 0.000 2.988 194 W HA 0.554 5.219 4.660 0.009 0.000 0.355 194 W C -1.519 175.060 176.519 0.100 0.000 1.233 194 W CA -0.859 56.585 57.345 0.165 0.000 1.176 194 W CB 0.355 29.901 29.460 0.142 0.000 1.477 194 W HN 0.317 nan 8.180 nan 0.000 0.582 195 N N 1.215 120.022 118.700 0.178 0.000 2.240 195 N HA 0.588 5.335 4.740 0.011 0.000 0.302 195 N C -1.860 173.734 175.510 0.140 0.000 1.106 195 N CA -0.618 52.448 53.050 0.027 0.000 0.778 195 N CB 2.855 41.380 38.487 0.063 0.000 1.431 195 N HN 0.394 nan 8.380 nan 0.000 0.479 196 L N 1.193 122.463 121.223 0.079 0.000 2.349 196 L HA 0.478 4.824 4.340 0.011 0.000 0.278 196 L C -0.709 176.286 176.870 0.207 0.000 0.996 196 L CA -0.135 54.819 54.840 0.191 0.000 0.825 196 L CB 1.493 43.602 42.059 0.084 0.000 1.243 196 L HN 0.456 nan 8.230 nan 0.000 0.412 197 T N 6.229 120.899 114.554 0.193 0.000 2.772 197 T HA 0.539 4.895 4.350 0.011 0.000 0.288 197 T C -0.134 174.640 174.700 0.123 0.000 0.994 197 T CA -0.344 61.853 62.100 0.160 0.000 0.951 197 T CB 0.721 69.663 68.868 0.123 0.000 0.933 197 T HN 0.256 nan 8.240 nan 0.000 0.447 198 I N 4.032 124.688 120.570 0.144 0.000 2.342 198 I HA 0.414 4.591 4.170 0.011 0.000 0.291 198 I C 0.533 176.663 176.117 0.022 0.000 1.010 198 I CA -0.442 60.898 61.300 0.067 0.000 1.308 198 I CB 0.515 38.594 38.000 0.131 0.000 1.400 198 I HN 0.494 nan 8.210 nan 0.000 0.488 199 K N 4.443 124.804 120.400 -0.064 0.000 2.395 199 K HA 0.340 4.667 4.320 0.011 0.000 0.247 199 K C 0.759 177.286 176.600 -0.121 0.000 0.973 199 K CA -0.912 55.334 56.287 -0.069 0.000 0.828 199 K CB 2.811 35.273 32.500 -0.062 0.000 1.272 199 K HN 0.326 nan 8.250 nan 0.000 0.439 200 K N 0.644 120.999 120.400 -0.075 0.000 2.063 200 K HA -0.132 4.194 4.320 0.011 0.000 0.208 200 K C -0.240 176.286 176.600 -0.123 0.000 1.048 200 K CA 1.747 57.989 56.287 -0.075 0.000 0.928 200 K CB 0.223 32.704 32.500 -0.032 0.000 0.713 200 K HN 0.487 nan 8.250 nan 0.000 0.442 201 D N -2.391 117.935 120.400 -0.124 0.000 2.531 201 D HA 0.131 4.777 4.640 0.011 0.000 0.244 201 D C -0.647 175.567 176.300 -0.144 0.000 1.090 201 D CA -0.581 53.343 54.000 -0.127 0.000 0.989 201 D CB 0.632 41.434 40.800 0.004 0.000 1.433 201 D HN -0.002 nan 8.370 nan 0.000 0.492 202 W N 0.000 121.319 121.300 0.031 0.000 2.388 202 W HA 0.000 4.661 4.660 0.002 0.000 0.303 202 W CA 0.000 57.364 57.345 0.031 0.000 1.226 202 W CB 0.000 29.474 29.460 0.023 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535