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 2o6p_1_A DATA FIRST_RESID 28 DATA SEQUENCE GSDSGTLNYE VYKYNTNDTS IANDYFNKPA KYIKKNGKLY VQITVNHSHW DATA SEQUENCE ITGMSIEGHK ENIISKNTAK DERTSEFEVS KLNGKIDGKI DVYIDEKVNG DATA SEQUENCE KPFKYDHHYN ITYKFNGPTD VAG 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.942 174.900 0.070 0.000 0.946 28 G CA 0.000 45.133 45.100 0.055 0.000 0.502 29 S N -1.022 114.746 115.700 0.113 0.000 2.532 29 S HA 0.511 4.981 4.470 0.000 0.000 0.299 29 S C -0.424 174.291 174.600 0.191 0.000 1.105 29 S CA -0.512 57.757 58.200 0.115 0.000 1.018 29 S CB 1.714 64.969 63.200 0.091 0.000 1.021 29 S HN 0.389 nan 8.310 nan 0.000 0.483 30 D N 2.269 122.743 120.400 0.123 0.000 2.363 30 D HA 0.144 4.784 4.640 0.000 0.000 0.226 30 D C 0.423 176.775 176.300 0.085 0.000 1.020 30 D CA 0.585 54.679 54.000 0.157 0.000 0.892 30 D CB 0.209 41.060 40.800 0.086 0.000 0.900 30 D HN 0.561 nan 8.370 nan 0.000 0.531 31 S N -1.828 113.795 115.700 -0.129 0.000 2.570 31 S HA 0.815 5.286 4.470 0.000 0.000 0.270 31 S C -0.001 174.135 174.600 -0.773 0.000 1.149 31 S CA -0.320 57.541 58.200 -0.566 0.000 0.837 31 S CB 2.884 65.914 63.200 -0.284 0.000 1.124 31 S HN 0.193 nan 8.310 nan 0.000 0.465 32 G N 0.552 108.715 108.800 -1.063 0.000 2.344 32 G HA2 0.490 4.450 3.960 0.000 0.000 0.282 32 G HA3 0.490 4.450 3.960 0.000 0.000 0.282 32 G C -0.711 174.004 174.900 -0.310 0.000 1.281 32 G CA 0.018 44.812 45.100 -0.511 0.000 0.877 32 G HN 1.637 nan 8.290 nan 0.000 0.494 33 T N -1.244 113.336 114.554 0.044 0.000 2.945 33 T HA 0.790 5.140 4.350 0.000 0.000 0.286 33 T C -0.035 174.864 174.700 0.332 0.000 1.025 33 T CA -0.200 62.000 62.100 0.167 0.000 1.039 33 T CB 1.582 70.526 68.868 0.126 0.000 1.068 33 T HN 1.761 nan 8.240 nan 0.000 0.497 34 L N -0.107 121.307 121.223 0.319 0.000 2.472 34 L HA 0.633 4.973 4.340 0.000 0.000 0.260 34 L C -0.765 176.307 176.870 0.338 0.000 0.963 34 L CA -1.136 53.881 54.840 0.295 0.000 0.829 34 L CB 2.176 44.384 42.059 0.248 0.000 1.348 34 L HN 0.758 nan 8.230 nan 0.000 0.408 35 N N 1.739 120.601 118.700 0.269 0.000 2.513 35 N HA 0.439 5.179 4.740 0.000 0.000 0.274 35 N C -1.572 174.153 175.510 0.357 0.000 1.189 35 N CA 0.036 53.239 53.050 0.254 0.000 0.975 35 N CB 1.074 39.633 38.487 0.120 0.000 1.157 35 N HN 0.743 nan 8.380 nan 0.000 0.465 36 Y N -0.911 119.436 120.300 0.079 0.000 2.689 36 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 36 Y C -1.509 174.316 175.900 -0.125 0.000 1.208 36 Y CA -1.103 56.982 58.100 -0.024 0.000 1.055 36 Y CB 0.839 39.328 38.460 0.049 0.000 1.304 36 Y HN 0.498 nan 8.280 nan 0.000 0.455 37 E N 0.704 120.693 120.200 -0.351 0.000 2.367 37 E HA 0.704 5.054 4.350 0.000 0.000 0.273 37 E C -2.044 174.227 176.600 -0.548 0.000 0.903 37 E CA -1.164 54.950 56.400 -0.475 0.000 0.764 37 E CB 2.834 32.307 29.700 -0.378 0.000 1.252 37 E HN 0.650 nan 8.360 nan 0.000 0.446 38 V N 4.053 123.667 119.914 -0.500 0.000 2.370 38 V HA 0.321 4.441 4.120 0.000 0.000 0.279 38 V C -0.908 175.046 176.094 -0.234 0.000 1.029 38 V CA -0.590 61.352 62.300 -0.596 0.000 0.870 38 V CB 0.369 31.696 31.823 -0.825 0.000 0.984 38 V HN 0.538 nan 8.190 nan 0.000 0.451 39 Y N 2.588 122.715 120.300 -0.289 0.000 2.387 39 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 39 Y C 0.549 176.368 175.900 -0.134 0.000 1.133 39 Y CA -2.072 55.924 58.100 -0.173 0.000 1.152 39 Y CB 1.152 39.537 38.460 -0.126 0.000 1.215 39 Y HN 0.578 nan 8.280 nan 0.000 0.466 40 K N 2.399 122.838 120.400 0.065 0.000 2.489 40 K HA -0.065 4.255 4.320 0.000 0.000 0.278 40 K C -0.509 176.161 176.600 0.117 0.000 1.000 40 K CA -0.057 56.252 56.287 0.037 0.000 1.012 40 K CB 0.133 32.626 32.500 -0.013 0.000 0.903 40 K HN 0.794 nan 8.250 nan 0.000 0.485 41 Y N 5.341 125.633 120.300 -0.013 0.000 2.865 41 Y HA -0.265 4.285 4.550 0.000 0.000 0.338 41 Y C 0.089 175.997 175.900 0.013 0.000 1.269 41 Y CA 0.439 58.546 58.100 0.011 0.000 1.585 41 Y CB 0.102 38.580 38.460 0.029 0.000 1.224 41 Y HN 0.928 nan 8.280 nan 0.000 0.554 42 N N 2.425 121.061 118.700 -0.107 0.000 2.725 42 N HA -0.202 4.538 4.740 0.000 0.000 0.249 42 N C -0.439 175.012 175.510 -0.098 0.000 1.103 42 N CA 1.366 54.299 53.050 -0.194 0.000 0.707 42 N CB -1.429 36.807 38.487 -0.419 0.000 1.043 42 N HN 0.787 nan 8.380 nan 0.000 0.553 43 T N -4.154 110.370 114.554 -0.049 0.000 2.831 43 T HA 0.546 4.896 4.350 0.000 0.000 0.287 43 T C 0.460 175.048 174.700 -0.187 0.000 1.070 43 T CA -0.769 61.270 62.100 -0.102 0.000 1.010 43 T CB 1.364 70.165 68.868 -0.112 0.000 1.264 43 T HN 0.039 nan 8.240 nan 0.000 0.532 44 N N 0.193 118.697 118.700 -0.326 0.000 2.238 44 N HA 0.219 4.959 4.740 0.000 0.000 0.222 44 N C -1.115 173.850 175.510 -0.910 0.000 1.133 44 N CA -0.372 52.277 53.050 -0.668 0.000 0.854 44 N CB 0.338 38.621 38.487 -0.340 0.000 1.041 44 N HN 0.481 nan 8.380 nan 0.000 0.510 45 D N 0.552 120.584 120.400 -0.613 0.000 2.177 45 D HA 0.127 4.767 4.640 0.000 0.000 0.247 45 D C 0.064 176.182 176.300 -0.303 0.000 1.063 45 D CA -0.060 53.702 54.000 -0.396 0.000 0.867 45 D CB 1.279 41.957 40.800 -0.203 0.000 1.168 45 D HN -0.043 nan 8.370 nan 0.000 0.445 46 T N 1.146 115.609 114.554 -0.152 0.000 2.902 46 T HA 0.079 4.429 4.350 0.000 0.000 0.301 46 T C 0.696 175.392 174.700 -0.006 0.000 1.012 46 T CA 0.111 62.226 62.100 0.025 0.000 1.151 46 T CB 0.563 69.436 68.868 0.007 0.000 0.946 46 T HN 0.222 nan 8.240 nan 0.000 0.542 47 S N 1.762 117.468 115.700 0.011 0.000 2.592 47 S HA 0.221 4.691 4.470 0.000 0.000 0.271 47 S C 1.642 176.233 174.600 -0.015 0.000 1.326 47 S CA -0.847 57.335 58.200 -0.029 0.000 1.024 47 S CB 0.095 63.257 63.200 -0.063 0.000 0.921 47 S HN 0.591 nan 8.310 nan 0.000 0.527 48 I N 3.237 123.793 120.570 -0.023 0.000 2.423 48 I HA -0.199 3.971 4.170 0.000 0.000 0.254 48 I C 2.497 178.704 176.117 0.150 0.000 1.151 48 I CA 1.461 62.779 61.300 0.029 0.000 1.421 48 I CB -0.468 37.531 38.000 -0.002 0.000 1.079 48 I HN 0.800 nan 8.210 nan 0.000 0.431 49 A N 0.551 123.456 122.820 0.140 0.000 2.015 49 A HA -0.242 4.078 4.320 0.000 0.000 0.219 49 A C 2.006 179.848 177.584 0.430 0.000 1.163 49 A CA 1.933 54.178 52.037 0.346 0.000 0.646 49 A CB -0.775 18.383 19.000 0.264 0.000 0.806 49 A HN 0.484 nan 8.150 nan 0.000 0.448 50 N N 0.714 119.509 118.700 0.158 0.000 2.137 50 N HA -0.176 4.564 4.740 0.000 0.000 0.190 50 N C 1.012 176.594 175.510 0.119 0.000 1.017 50 N CA 1.819 54.918 53.050 0.082 0.000 0.859 50 N CB -0.284 38.176 38.487 -0.044 0.000 1.002 50 N HN 0.394 nan 8.380 nan 0.000 0.428 51 D N -1.054 119.325 120.400 -0.034 0.000 2.309 51 D HA -0.141 4.499 4.640 0.000 0.000 0.212 51 D C 0.712 176.843 176.300 -0.283 0.000 0.968 51 D CA 0.825 54.686 54.000 -0.231 0.000 0.882 51 D CB -0.183 40.351 40.800 -0.444 0.000 0.918 51 D HN 0.528 nan 8.370 nan 0.000 0.503 52 Y N -1.165 119.218 120.300 0.138 0.000 2.466 52 Y HA 0.171 4.721 4.550 0.000 0.000 0.272 52 Y C 0.259 176.144 175.900 -0.026 0.000 1.169 52 Y CA -0.115 58.014 58.100 0.050 0.000 1.285 52 Y CB -0.110 38.351 38.460 0.001 0.000 1.078 52 Y HN -0.199 nan 8.280 nan 0.000 0.523 53 F N 0.890 120.948 119.950 0.179 0.000 2.388 53 F HA 0.324 4.851 4.527 0.000 0.000 0.358 53 F C 0.038 175.928 175.800 0.151 0.000 1.122 53 F CA -1.278 56.863 58.000 0.234 0.000 1.056 53 F CB 0.574 39.744 39.000 0.284 0.000 1.155 53 F HN -0.150 nan 8.300 nan 0.000 0.461 54 N N 4.113 122.995 118.700 0.304 0.000 2.518 54 N HA 0.167 4.907 4.740 0.000 0.000 0.266 54 N C -0.492 175.175 175.510 0.262 0.000 1.196 54 N CA -0.126 53.052 53.050 0.214 0.000 0.947 54 N CB 0.687 39.278 38.487 0.172 0.000 1.098 54 N HN 0.340 nan 8.380 nan 0.000 0.450 55 K N 1.910 122.387 120.400 0.129 0.000 2.259 55 K HA 0.547 4.867 4.320 0.000 0.000 0.252 55 K C -2.086 174.591 176.600 0.128 0.000 0.936 55 K CA -1.414 54.939 56.287 0.109 0.000 0.810 55 K CB 1.207 33.670 32.500 -0.062 0.000 1.143 55 K HN 0.448 nan 8.250 nan 0.000 0.427 56 P HA 0.400 nan 4.420 nan 0.000 0.279 56 P C -0.702 176.823 177.300 0.374 0.000 1.276 56 P CA -0.581 62.683 63.100 0.274 0.000 0.801 56 P CB 0.769 32.595 31.700 0.209 0.000 1.127 57 A N 0.783 123.889 122.820 0.477 0.000 2.274 57 A HA 0.562 4.882 4.320 0.000 0.000 0.297 57 A C 0.011 177.723 177.584 0.212 0.000 1.191 57 A CA -0.498 51.722 52.037 0.305 0.000 0.889 57 A CB 0.394 19.471 19.000 0.128 0.000 1.294 57 A HN 0.549 nan 8.150 nan 0.000 0.506 58 K N -0.968 119.518 120.400 0.144 0.000 2.281 58 K HA 0.596 4.916 4.320 0.000 0.000 0.242 58 K C -1.588 175.084 176.600 0.120 0.000 0.971 58 K CA -0.404 55.935 56.287 0.086 0.000 0.834 58 K CB 1.859 34.367 32.500 0.014 0.000 1.181 58 K HN 0.709 nan 8.250 nan 0.000 0.435 59 Y N -0.800 119.509 120.300 0.014 0.000 2.545 59 Y HA 0.754 5.304 4.550 0.000 0.000 0.348 59 Y C -0.854 175.057 175.900 0.018 0.000 1.002 59 Y CA -1.489 56.608 58.100 -0.005 0.000 1.039 59 Y CB 1.106 39.541 38.460 -0.041 0.000 1.271 59 Y HN 0.541 nan 8.280 nan 0.000 0.467 60 I N 0.248 120.907 120.570 0.149 0.000 2.656 60 I HA 0.594 4.764 4.170 0.000 0.000 0.292 60 I C -1.446 174.814 176.117 0.238 0.000 1.144 60 I CA -1.274 60.078 61.300 0.086 0.000 1.038 60 I CB 2.467 40.464 38.000 -0.005 0.000 1.244 60 I HN 0.738 nan 8.210 nan 0.000 0.420 61 K N 5.970 126.485 120.400 0.191 0.000 2.265 61 K HA 0.604 4.924 4.320 0.000 0.000 0.267 61 K C -1.244 175.437 176.600 0.136 0.000 0.994 61 K CA -0.545 55.852 56.287 0.184 0.000 0.860 61 K CB 1.203 33.789 32.500 0.143 0.000 1.099 61 K HN 0.885 nan 8.250 nan 0.000 0.448 62 K N 2.307 122.816 120.400 0.182 0.000 2.546 62 K HA 0.283 4.603 4.320 0.000 0.000 0.264 62 K C -0.803 175.880 176.600 0.139 0.000 0.937 62 K CA -0.899 55.449 56.287 0.101 0.000 0.833 62 K CB 1.008 33.504 32.500 -0.006 0.000 1.378 62 K HN 0.687 nan 8.250 nan 0.000 0.432 63 N N 0.931 119.673 118.700 0.070 0.000 2.721 63 N HA -0.252 4.488 4.740 0.000 0.000 0.249 63 N C 0.633 176.184 175.510 0.068 0.000 1.072 63 N CA 0.930 54.018 53.050 0.062 0.000 0.710 63 N CB -1.119 37.406 38.487 0.062 0.000 0.993 63 N HN 1.134 nan 8.380 nan 0.000 0.547 64 G N -1.345 107.491 108.800 0.059 0.000 2.168 64 G HA2 -0.393 3.567 3.960 0.000 0.000 0.263 64 G HA3 -0.393 3.567 3.960 0.000 0.000 0.263 64 G C 0.034 174.951 174.900 0.028 0.000 0.977 64 G CA 1.099 46.222 45.100 0.039 0.000 0.659 64 G HN 0.527 nan 8.290 nan 0.000 0.533 65 K N -0.689 119.747 120.400 0.059 0.000 2.281 65 K HA 0.762 5.082 4.320 0.000 0.000 0.242 65 K C 0.008 176.562 176.600 -0.077 0.000 0.971 65 K CA -0.953 55.305 56.287 -0.048 0.000 0.834 65 K CB 1.671 34.110 32.500 -0.101 0.000 1.181 65 K HN 0.103 nan 8.250 nan 0.000 0.435 66 L N 2.410 123.463 121.223 -0.283 0.000 2.295 66 L HA 0.477 4.817 4.340 0.000 0.000 0.285 66 L C -1.086 175.503 176.870 -0.469 0.000 1.035 66 L CA -0.801 53.913 54.840 -0.209 0.000 0.806 66 L CB 0.460 42.417 42.059 -0.169 0.000 1.214 66 L HN 0.512 nan 8.230 nan 0.000 0.426 67 Y N 1.453 121.738 120.300 -0.026 0.000 2.477 67 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 67 Y C -0.046 175.836 175.900 -0.029 0.000 0.981 67 Y CA -1.113 56.967 58.100 -0.034 0.000 1.033 67 Y CB 2.322 40.767 38.460 -0.027 0.000 1.245 67 Y HN 0.304 nan 8.280 nan 0.000 0.455 68 V N 0.007 119.970 119.914 0.082 0.000 2.667 68 V HA 0.733 4.853 4.120 0.000 0.000 0.308 68 V C -1.086 175.097 176.094 0.148 0.000 1.048 68 V CA -0.998 61.320 62.300 0.030 0.000 0.928 68 V CB 1.815 33.487 31.823 -0.253 0.000 1.004 68 V HN 0.737 nan 8.190 nan 0.000 0.444 69 Q N 3.701 123.572 119.800 0.118 0.000 2.381 69 Q HA 0.692 5.032 4.340 0.000 0.000 0.263 69 Q C -0.951 175.144 176.000 0.158 0.000 1.030 69 Q CA -0.033 55.846 55.803 0.126 0.000 0.772 69 Q CB 1.837 30.614 28.738 0.064 0.000 1.232 69 Q HN 0.833 nan 8.270 nan 0.000 0.476 70 I N 1.616 122.333 120.570 0.245 0.000 2.404 70 I HA 0.405 4.575 4.170 0.000 0.000 0.293 70 I C -0.278 176.006 176.117 0.279 0.000 0.992 70 I CA -0.622 60.852 61.300 0.290 0.000 1.149 70 I CB 2.049 40.284 38.000 0.392 0.000 1.315 70 I HN 0.400 nan 8.210 nan 0.000 0.446 71 T N 6.034 120.745 114.554 0.261 0.000 2.767 71 T HA 0.436 4.786 4.350 0.000 0.000 0.284 71 T C -0.118 174.676 174.700 0.156 0.000 0.973 71 T CA -0.538 61.670 62.100 0.180 0.000 0.996 71 T CB 1.287 70.242 68.868 0.145 0.000 0.927 71 T HN 0.396 nan 8.240 nan 0.000 0.456 72 V N 2.017 121.965 119.914 0.056 0.000 2.630 72 V HA 0.754 4.874 4.120 0.000 0.000 0.305 72 V C -0.118 175.991 176.094 0.025 0.000 1.046 72 V CA -1.319 60.946 62.300 -0.059 0.000 0.934 72 V CB 1.340 33.033 31.823 -0.216 0.000 1.003 72 V HN 0.920 nan 8.190 nan 0.000 0.451 73 N N 0.510 119.253 118.700 0.071 0.000 2.485 73 N HA 0.436 5.176 4.740 0.000 0.000 0.280 73 N C -0.195 175.453 175.510 0.229 0.000 1.205 73 N CA -0.537 52.585 53.050 0.121 0.000 0.959 73 N CB 0.129 38.699 38.487 0.138 0.000 1.206 73 N HN 0.915 nan 8.380 nan 0.000 0.545 74 H N -2.318 116.713 119.070 -0.065 0.000 2.713 74 H HA -0.169 4.387 4.556 0.000 0.000 0.311 74 H C 0.970 176.243 175.328 -0.092 0.000 1.175 74 H CA 0.741 56.645 56.048 -0.241 0.000 1.143 74 H CB -1.904 27.589 29.762 -0.449 0.000 1.434 74 H HN 0.655 nan 8.280 nan 0.000 0.418 75 S N -0.066 115.679 115.700 0.075 0.000 2.380 75 S HA -0.281 4.189 4.470 0.000 0.000 0.229 75 S C 2.260 176.964 174.600 0.174 0.000 1.043 75 S CA 1.724 59.987 58.200 0.104 0.000 1.038 75 S CB -0.140 63.106 63.200 0.078 0.000 0.872 75 S HN 0.875 nan 8.310 nan 0.000 0.456 76 H N -2.108 117.000 119.070 0.065 0.000 2.521 76 H HA -0.039 4.517 4.556 0.000 0.000 0.286 76 H C 1.467 177.008 175.328 0.355 0.000 1.034 76 H CA 1.082 57.228 56.048 0.163 0.000 1.278 76 H CB -0.785 29.056 29.762 0.133 0.000 1.386 76 H HN 0.550 nan 8.280 nan 0.000 0.567 77 W N 1.397 122.541 121.300 -0.259 0.000 2.770 77 W HA 0.297 4.957 4.660 -0.000 0.000 0.256 77 W C 0.529 177.018 176.519 -0.049 0.000 1.291 77 W CA -0.467 56.757 57.345 -0.202 0.000 1.396 77 W CB 0.001 29.316 29.460 -0.241 0.000 1.114 77 W HN 0.039 nan 8.180 nan 0.000 0.637 78 I N 1.687 122.383 120.570 0.210 0.000 2.337 78 I HA 0.058 4.228 4.170 0.000 0.000 0.285 78 I C 1.464 177.675 176.117 0.156 0.000 1.041 78 I CA 0.026 61.422 61.300 0.159 0.000 1.199 78 I CB 1.152 39.220 38.000 0.113 0.000 1.370 78 I HN -0.184 nan 8.210 nan 0.000 0.470 79 T N 1.059 115.705 114.554 0.153 0.000 3.067 79 T HA 0.281 4.631 4.350 0.000 0.000 0.257 79 T C 0.747 175.524 174.700 0.129 0.000 1.105 79 T CA 0.133 62.308 62.100 0.126 0.000 1.104 79 T CB 0.286 69.212 68.868 0.097 0.000 0.925 79 T HN 0.666 nan 8.240 nan 0.000 0.498 80 G N 0.102 108.999 108.800 0.162 0.000 2.667 80 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 80 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 80 G C -1.806 173.237 174.900 0.239 0.000 1.467 80 G CA -1.044 44.165 45.100 0.180 0.000 0.852 80 G HN 0.260 nan 8.290 nan 0.000 0.521 81 M N 0.649 120.424 119.600 0.291 0.000 2.433 81 M HA 0.603 5.083 4.480 0.000 0.000 0.290 81 M C -0.772 175.802 176.300 0.457 0.000 1.173 81 M CA -0.641 54.898 55.300 0.399 0.000 0.905 81 M CB 2.841 35.768 32.600 0.546 0.000 1.692 81 M HN 0.510 nan 8.290 nan 0.000 0.462 82 S N 2.511 118.441 115.700 0.383 0.000 2.569 82 S HA 0.793 5.263 4.470 0.000 0.000 0.280 82 S C -1.119 173.594 174.600 0.188 0.000 1.111 82 S CA -0.750 57.667 58.200 0.361 0.000 0.887 82 S CB 2.049 65.386 63.200 0.228 0.000 1.095 82 S HN 0.583 nan 8.310 nan 0.000 0.476 83 I N 1.322 121.978 120.570 0.144 0.000 2.569 83 I HA 0.378 4.548 4.170 0.000 0.000 0.290 83 I C 0.282 176.440 176.117 0.067 0.000 1.088 83 I CA -0.388 60.889 61.300 -0.038 0.000 1.047 83 I CB 1.858 39.594 38.000 -0.440 0.000 1.237 83 I HN 0.888 nan 8.210 nan 0.000 0.421 84 E N 4.056 124.276 120.200 0.033 0.000 2.586 84 E HA -0.271 4.079 4.350 0.000 0.000 0.259 84 E C 0.980 177.448 176.600 -0.221 0.000 1.107 84 E CA 0.843 57.229 56.400 -0.022 0.000 0.754 84 E CB -0.818 28.907 29.700 0.041 0.000 1.335 84 E HN 1.222 nan 8.360 nan 0.000 0.411 85 G N -0.480 108.234 108.800 -0.142 0.000 2.176 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 85 G C -0.191 174.585 174.900 -0.207 0.000 0.979 85 G CA 0.371 45.356 45.100 -0.191 0.000 0.641 85 G HN 0.457 nan 8.290 nan 0.000 0.530 86 H N 0.945 120.090 119.070 0.126 0.000 2.504 86 H HA 0.402 4.958 4.556 -0.000 0.000 0.322 86 H C 0.551 176.013 175.328 0.223 0.000 1.055 86 H CA -0.455 55.682 56.048 0.149 0.000 1.231 86 H CB 1.056 30.910 29.762 0.154 0.000 1.417 86 H HN 0.258 nan 8.280 nan 0.000 0.472 87 K N 2.349 122.909 120.400 0.267 0.000 2.414 87 K HA 0.004 4.324 4.320 0.000 0.000 0.272 87 K C 0.606 177.292 176.600 0.143 0.000 0.993 87 K CA -0.179 56.242 56.287 0.224 0.000 0.964 87 K CB 0.869 33.450 32.500 0.135 0.000 0.925 87 K HN 0.686 nan 8.250 nan 0.000 0.487 88 E N 1.582 121.831 120.200 0.082 0.000 2.481 88 E HA -0.172 4.178 4.350 0.000 0.000 0.263 88 E C -0.566 175.877 176.600 -0.263 0.000 0.992 88 E CA 0.080 56.241 56.400 -0.397 0.000 0.938 88 E CB 0.330 29.900 29.700 -0.216 0.000 0.933 88 E HN 0.488 nan 8.360 nan 0.000 0.453 89 N N 4.082 122.561 118.700 -0.368 0.000 2.511 89 N HA 0.169 4.909 4.740 0.000 0.000 0.249 89 N C -0.739 174.653 175.510 -0.196 0.000 0.971 89 N CA -0.628 52.301 53.050 -0.202 0.000 0.938 89 N CB 0.564 38.955 38.487 -0.160 0.000 1.131 89 N HN 0.475 nan 8.380 nan 0.000 0.505 90 I N 5.781 126.278 120.570 -0.122 0.000 2.494 90 I HA 0.011 4.181 4.170 0.000 0.000 0.289 90 I C 1.759 177.835 176.117 -0.068 0.000 1.106 90 I CA -0.101 61.150 61.300 -0.082 0.000 1.369 90 I CB 0.626 38.604 38.000 -0.036 0.000 1.410 90 I HN 0.645 nan 8.210 nan 0.000 0.523 91 I N 1.741 122.271 120.570 -0.066 0.000 3.462 91 I HA 0.230 4.400 4.170 0.000 0.000 0.290 91 I C 0.801 176.897 176.117 -0.036 0.000 1.236 91 I CA 0.276 61.542 61.300 -0.057 0.000 1.418 91 I CB 0.443 38.402 38.000 -0.069 0.000 1.102 91 I HN 0.483 nan 8.210 nan 0.000 0.441 92 S N 0.275 115.962 115.700 -0.022 0.000 2.547 92 S HA 0.566 5.036 4.470 0.000 0.000 0.270 92 S C -1.374 173.225 174.600 -0.001 0.000 1.150 92 S CA -0.767 57.427 58.200 -0.011 0.000 0.850 92 S CB 1.848 65.044 63.200 -0.008 0.000 1.118 92 S HN 0.269 nan 8.310 nan 0.000 0.461 93 K N 1.852 122.251 120.400 -0.001 0.000 2.426 93 K HA 0.460 4.780 4.320 0.000 0.000 0.251 93 K C -1.436 175.163 176.600 -0.001 0.000 0.941 93 K CA -0.975 55.314 56.287 0.004 0.000 0.808 93 K CB 1.601 34.104 32.500 0.005 0.000 1.265 93 K HN 0.454 nan 8.250 nan 0.000 0.432 94 N N 1.484 120.183 118.700 -0.002 0.000 2.626 94 N HA 0.098 4.838 4.740 0.000 0.000 0.249 94 N C 0.010 175.508 175.510 -0.021 0.000 1.021 94 N CA -0.018 53.026 53.050 -0.011 0.000 0.886 94 N CB 1.521 40.003 38.487 -0.009 0.000 1.149 94 N HN 0.513 nan 8.380 nan 0.000 0.517 95 T N 1.436 115.975 114.554 -0.024 0.000 2.867 95 T HA -0.010 4.340 4.350 0.000 0.000 0.268 95 T C 1.629 176.295 174.700 -0.056 0.000 1.057 95 T CA 1.662 63.740 62.100 -0.038 0.000 1.136 95 T CB 0.144 68.993 68.868 -0.032 0.000 0.874 95 T HN 0.606 nan 8.240 nan 0.000 0.466 96 A N 1.174 123.966 122.820 -0.047 0.000 1.933 96 A HA -0.037 4.283 4.320 0.000 0.000 0.218 96 A C 2.171 179.716 177.584 -0.065 0.000 1.175 96 A CA 1.345 53.351 52.037 -0.052 0.000 0.628 96 A CB -0.245 18.733 19.000 -0.038 0.000 0.814 96 A HN 0.476 nan 8.150 nan 0.000 0.444 97 K N -1.189 119.177 120.400 -0.058 0.000 2.404 97 K HA 0.033 4.353 4.320 0.000 0.000 0.194 97 K C -0.106 176.438 176.600 -0.093 0.000 1.023 97 K CA 0.497 56.744 56.287 -0.068 0.000 1.094 97 K CB 0.235 32.710 32.500 -0.042 0.000 0.841 97 K HN 0.376 nan 8.250 nan 0.000 0.523 98 D N 2.228 122.574 120.400 -0.089 0.000 2.699 98 D HA -0.166 4.474 4.640 0.000 0.000 0.239 98 D C -1.121 175.152 176.300 -0.045 0.000 1.136 98 D CA 0.962 54.910 54.000 -0.087 0.000 0.668 98 D CB -0.972 39.733 40.800 -0.159 0.000 1.060 98 D HN 0.346 nan 8.370 nan 0.000 0.429 99 E N -0.258 119.931 120.200 -0.019 0.000 2.299 99 E HA 0.695 5.045 4.350 0.000 0.000 0.265 99 E C 0.283 176.897 176.600 0.022 0.000 0.911 99 E CA -1.096 55.309 56.400 0.009 0.000 0.789 99 E CB 1.813 31.519 29.700 0.011 0.000 1.246 99 E HN 0.375 nan 8.360 nan 0.000 0.427 100 R N -0.483 120.040 120.500 0.037 0.000 2.774 100 R HA 0.600 4.940 4.340 0.000 0.000 0.272 100 R C -1.376 174.957 176.300 0.055 0.000 1.000 100 R CA -0.743 55.380 56.100 0.039 0.000 0.906 100 R CB 1.723 32.048 30.300 0.042 0.000 1.227 100 R HN 0.294 nan 8.270 nan 0.000 0.468 101 T N 1.251 115.832 114.554 0.045 0.000 2.792 101 T HA 0.447 4.797 4.350 0.000 0.000 0.280 101 T C -0.847 173.868 174.700 0.025 0.000 0.990 101 T CA -0.582 61.553 62.100 0.059 0.000 0.960 101 T CB 1.565 70.460 68.868 0.045 0.000 0.939 101 T HN 0.526 nan 8.240 nan 0.000 0.439 102 S N 2.375 118.103 115.700 0.045 0.000 2.513 102 S HA 0.463 4.933 4.470 0.000 0.000 0.299 102 S C -0.597 173.888 174.600 -0.191 0.000 1.087 102 S CA -0.873 57.255 58.200 -0.119 0.000 1.012 102 S CB 1.986 65.093 63.200 -0.156 0.000 1.044 102 S HN 0.785 nan 8.310 nan 0.000 0.485 103 E N 1.826 121.818 120.200 -0.347 0.000 2.179 103 E HA 0.557 4.907 4.350 0.000 0.000 0.275 103 E C -1.649 174.709 176.600 -0.403 0.000 0.945 103 E CA -0.487 55.790 56.400 -0.204 0.000 0.792 103 E CB 0.702 30.333 29.700 -0.116 0.000 1.125 103 E HN 0.475 nan 8.360 nan 0.000 0.397 104 F N 1.926 121.931 119.950 0.092 0.000 2.547 104 F HA 0.240 4.767 4.527 0.000 0.000 0.316 104 F C 0.177 175.981 175.800 0.007 0.000 1.121 104 F CA -0.981 57.055 58.000 0.059 0.000 0.911 104 F CB 1.763 40.763 39.000 0.001 0.000 1.179 104 F HN 0.402 nan 8.300 nan 0.000 0.443 105 E N 3.043 123.265 120.200 0.036 0.000 2.344 105 E HA 0.427 4.777 4.350 0.000 0.000 0.270 105 E C -1.062 175.422 176.600 -0.193 0.000 1.021 105 E CA -0.327 55.827 56.400 -0.410 0.000 0.887 105 E CB 0.995 30.313 29.700 -0.638 0.000 0.997 105 E HN 0.536 nan 8.360 nan 0.000 0.429 106 V N 1.215 120.967 119.914 -0.269 0.000 2.962 106 V HA 0.348 4.468 4.120 0.000 0.000 0.313 106 V C 0.668 176.667 176.094 -0.158 0.000 1.099 106 V CA -0.105 62.096 62.300 -0.165 0.000 0.971 106 V CB 1.606 33.264 31.823 -0.274 0.000 1.028 106 V HN 0.716 nan 8.190 nan 0.000 0.430 107 S N 0.522 116.176 115.700 -0.077 0.000 2.527 107 S HA 0.191 4.661 4.470 0.000 0.000 0.222 107 S C 0.450 175.007 174.600 -0.072 0.000 0.985 107 S CA 0.574 58.738 58.200 -0.059 0.000 0.921 107 S CB -0.517 62.677 63.200 -0.011 0.000 0.772 107 S HN 1.158 nan 8.310 nan 0.000 0.529 108 K N -0.477 119.865 120.400 -0.097 0.000 2.597 108 K HA 0.415 4.735 4.320 0.000 0.000 0.282 108 K C -0.721 175.781 176.600 -0.163 0.000 0.975 108 K CA -0.885 55.345 56.287 -0.095 0.000 0.867 108 K CB 0.492 32.972 32.500 -0.034 0.000 1.465 108 K HN 0.052 nan 8.250 nan 0.000 0.417 109 L N -0.017 121.104 121.223 -0.171 0.000 2.590 109 L HA 0.225 4.565 4.340 0.000 0.000 0.227 109 L C 0.230 177.047 176.870 -0.089 0.000 1.099 109 L CA -0.078 54.617 54.840 -0.241 0.000 0.872 109 L CB 0.234 42.075 42.059 -0.364 0.000 1.088 109 L HN 0.656 nan 8.230 nan 0.000 0.479 110 N N 0.581 119.268 118.700 -0.021 0.000 2.519 110 N HA 0.495 5.235 4.740 0.000 0.000 0.286 110 N C -0.544 175.006 175.510 0.066 0.000 1.079 110 N CA 0.573 53.648 53.050 0.042 0.000 0.878 110 N CB 2.153 40.640 38.487 0.000 0.000 1.375 110 N HN 0.191 nan 8.380 nan 0.000 0.514 111 G N 2.103 110.969 108.800 0.110 0.000 2.359 111 G HA2 -0.017 3.943 3.960 0.000 0.000 0.303 111 G HA3 -0.017 3.943 3.960 0.000 0.000 0.303 111 G C -1.694 173.269 174.900 0.105 0.000 1.293 111 G CA -0.910 44.241 45.100 0.085 0.000 0.964 111 G HN 0.451 nan 8.290 nan 0.000 0.531 112 K N -0.315 120.126 120.400 0.069 0.000 2.130 112 K HA 0.736 5.056 4.320 0.000 0.000 0.268 112 K C -0.421 176.238 176.600 0.099 0.000 0.983 112 K CA -0.417 55.900 56.287 0.049 0.000 0.893 112 K CB 1.576 34.098 32.500 0.037 0.000 1.066 112 K HN 0.417 nan 8.250 nan 0.000 0.450 113 I N 2.005 122.649 120.570 0.123 0.000 2.571 113 I HA 0.158 4.328 4.170 0.000 0.000 0.289 113 I C -0.809 175.423 176.117 0.191 0.000 1.115 113 I CA -1.041 60.354 61.300 0.158 0.000 1.045 113 I CB 2.124 40.250 38.000 0.211 0.000 1.238 113 I HN 0.455 nan 8.210 nan 0.000 0.424 114 D N 4.081 124.591 120.400 0.183 0.000 2.341 114 D HA 0.572 5.212 4.640 0.000 0.000 0.245 114 D C 0.247 176.683 176.300 0.228 0.000 1.106 114 D CA 0.341 54.490 54.000 0.248 0.000 0.905 114 D CB 1.929 42.915 40.800 0.309 0.000 1.202 114 D HN 0.774 nan 8.370 nan 0.000 0.426 115 G N 0.279 109.228 108.800 0.247 0.000 2.788 115 G HA2 0.642 4.602 3.960 0.000 0.000 0.293 115 G HA3 0.642 4.602 3.960 0.000 0.000 0.293 115 G C -1.151 173.839 174.900 0.149 0.000 1.392 115 G CA -0.716 44.520 45.100 0.227 0.000 0.810 115 G HN 0.287 nan 8.290 nan 0.000 0.508 116 K N -0.747 119.758 120.400 0.175 0.000 2.477 116 K HA 0.691 5.011 4.320 0.000 0.000 0.255 116 K C -1.555 175.186 176.600 0.235 0.000 0.952 116 K CA -0.685 55.693 56.287 0.151 0.000 0.826 116 K CB 3.194 35.762 32.500 0.113 0.000 1.331 116 K HN 0.414 nan 8.250 nan 0.000 0.437 117 I N 1.097 121.814 120.570 0.246 0.000 2.656 117 I HA 0.278 4.448 4.170 0.000 0.000 0.292 117 I C -1.678 174.589 176.117 0.251 0.000 1.144 117 I CA -0.601 60.872 61.300 0.289 0.000 1.038 117 I CB 1.942 40.150 38.000 0.347 0.000 1.244 117 I HN 0.539 nan 8.210 nan 0.000 0.420 118 D N 7.208 127.738 120.400 0.218 0.000 2.308 118 D HA 0.467 5.107 4.640 0.000 0.000 0.242 118 D C -0.839 175.526 176.300 0.109 0.000 1.059 118 D CA -0.095 53.978 54.000 0.122 0.000 0.830 118 D CB 2.597 43.525 40.800 0.213 0.000 1.161 118 D HN 0.122 nan 8.370 nan 0.000 0.494 119 V N 2.679 122.623 119.914 0.050 0.000 2.540 119 V HA 0.390 4.510 4.120 0.000 0.000 0.302 119 V C -1.087 175.091 176.094 0.140 0.000 1.035 119 V CA -0.867 61.527 62.300 0.156 0.000 0.873 119 V CB 1.764 33.781 31.823 0.324 0.000 0.992 119 V HN 0.478 nan 8.190 nan 0.000 0.428 120 Y N 5.232 125.522 120.300 -0.017 0.000 2.332 120 Y HA 0.720 5.270 4.550 0.000 0.000 0.325 120 Y C -0.856 174.935 175.900 -0.183 0.000 1.054 120 Y CA -0.570 57.481 58.100 -0.082 0.000 1.119 120 Y CB 1.454 39.876 38.460 -0.063 0.000 1.168 120 Y HN 0.579 nan 8.280 nan 0.000 0.439 121 I N 5.389 125.624 120.570 -0.558 0.000 2.509 121 I HA 0.377 4.547 4.170 0.000 0.000 0.293 121 I C -1.259 174.513 176.117 -0.575 0.000 1.020 121 I CA -0.706 60.188 61.300 -0.677 0.000 1.088 121 I CB 2.077 39.492 38.000 -0.974 0.000 1.267 121 I HN 0.498 nan 8.210 nan 0.000 0.430 122 D N 6.461 126.688 120.400 -0.288 0.000 2.411 122 D HA 0.290 4.930 4.640 0.000 0.000 0.239 122 D C -1.109 175.196 176.300 0.008 0.000 1.307 122 D CA -0.113 53.787 54.000 -0.165 0.000 0.930 122 D CB 0.841 41.585 40.800 -0.094 0.000 1.395 122 D HN 0.778 nan 8.370 nan 0.000 0.536 123 E N 0.262 120.485 120.200 0.037 0.000 2.442 123 E HA 0.406 4.757 4.350 0.000 0.000 0.278 123 E C -0.981 175.708 176.600 0.149 0.000 1.082 123 E CA -1.053 55.428 56.400 0.134 0.000 0.861 123 E CB 1.156 31.003 29.700 0.244 0.000 1.462 123 E HN -0.109 nan 8.360 nan 0.000 0.458 124 K N 0.597 121.087 120.400 0.149 0.000 2.270 124 K HA 0.414 4.734 4.320 0.000 0.000 0.276 124 K C -0.900 175.788 176.600 0.146 0.000 1.023 124 K CA -0.434 55.933 56.287 0.133 0.000 0.955 124 K CB 1.415 33.975 32.500 0.101 0.000 0.975 124 K HN 0.243 nan 8.250 nan 0.000 0.471 125 V N 4.247 124.223 119.914 0.103 0.000 2.444 125 V HA 0.119 4.239 4.120 0.000 0.000 0.294 125 V C -0.066 176.040 176.094 0.020 0.000 1.022 125 V CA -0.960 61.366 62.300 0.043 0.000 0.850 125 V CB 1.284 33.039 31.823 -0.112 0.000 0.992 125 V HN 0.890 nan 8.190 nan 0.000 0.426 126 N N 4.124 122.842 118.700 0.031 0.000 2.727 126 N HA -0.233 4.508 4.740 0.000 0.000 0.249 126 N C 1.216 176.744 175.510 0.030 0.000 1.048 126 N CA 1.381 54.444 53.050 0.023 0.000 0.714 126 N CB -0.859 37.629 38.487 0.001 0.000 0.959 126 N HN 1.521 nan 8.380 nan 0.000 0.544 127 G N -1.315 107.512 108.800 0.045 0.000 2.205 127 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 127 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 127 G C -0.004 174.925 174.900 0.049 0.000 0.980 127 G CA 0.958 46.085 45.100 0.045 0.000 0.632 127 G HN 0.514 nan 8.290 nan 0.000 0.533 128 K N 1.055 121.487 120.400 0.053 0.000 2.292 128 K HA 0.517 4.837 4.320 0.000 0.000 0.257 128 K C -2.760 173.895 176.600 0.091 0.000 0.940 128 K CA -2.249 54.075 56.287 0.061 0.000 0.811 128 K CB 2.324 34.855 32.500 0.051 0.000 1.120 128 K HN -0.073 nan 8.250 nan 0.000 0.428 129 P HA -0.074 nan 4.420 nan 0.000 0.262 129 P C -1.204 176.189 177.300 0.155 0.000 1.182 129 P CA 0.208 63.365 63.100 0.095 0.000 0.761 129 P CB 0.227 31.958 31.700 0.052 0.000 0.795 130 F N 3.979 123.904 119.950 -0.041 0.000 2.540 130 F HA 0.538 5.065 4.527 0.000 0.000 0.317 130 F C -0.434 175.293 175.800 -0.122 0.000 1.104 130 F CA -0.885 57.073 58.000 -0.071 0.000 0.913 130 F CB 1.845 40.792 39.000 -0.088 0.000 1.170 130 F HN 0.089 nan 8.300 nan 0.000 0.450 131 K N 5.076 124.998 120.400 -0.797 0.000 2.371 131 K HA 0.510 4.830 4.320 0.000 0.000 0.251 131 K C -2.154 173.881 176.600 -0.943 0.000 0.934 131 K CA -0.931 54.919 56.287 -0.729 0.000 0.798 131 K CB 2.757 34.995 32.500 -0.437 0.000 1.204 131 K HN 0.667 nan 8.250 nan 0.000 0.427 132 Y N 1.466 121.202 120.300 -0.940 0.000 2.390 132 Y HA 0.244 4.794 4.550 0.000 0.000 0.324 132 Y C -1.928 173.575 175.900 -0.662 0.000 1.151 132 Y CA -0.771 56.900 58.100 -0.715 0.000 1.053 132 Y CB 1.728 39.817 38.460 -0.618 0.000 1.277 132 Y HN 0.590 nan 8.280 nan 0.000 0.432 133 D N 4.841 124.770 120.400 -0.786 0.000 2.323 133 D HA 0.277 4.917 4.640 0.000 0.000 0.242 133 D C -1.713 174.007 176.300 -0.967 0.000 1.347 133 D CA -0.134 53.492 54.000 -0.624 0.000 0.988 133 D CB 0.364 40.922 40.800 -0.403 0.000 1.314 133 D HN 0.697 nan 8.370 nan 0.000 0.564 134 H N 1.730 120.428 119.070 -0.620 0.000 2.961 134 H HA 0.359 4.915 4.556 0.000 0.000 0.371 134 H C -0.539 174.204 175.328 -0.975 0.000 1.190 134 H CA -0.472 55.094 56.048 -0.802 0.000 1.138 134 H CB 1.858 31.010 29.762 -1.016 0.000 1.816 134 H HN 0.395 nan 8.280 nan 0.000 0.551 135 H N 2.296 121.160 119.070 -0.344 0.000 2.589 135 H HA 0.255 4.811 4.556 0.000 0.000 0.335 135 H C -0.866 174.273 175.328 -0.315 0.000 1.019 135 H CA -0.292 55.629 56.048 -0.212 0.000 1.213 135 H CB 1.273 30.972 29.762 -0.104 0.000 1.472 135 H HN 0.460 nan 8.280 nan 0.000 0.508 136 Y N 0.826 121.188 120.300 0.103 0.000 2.524 136 Y HA 0.187 4.737 4.550 0.000 0.000 0.344 136 Y C 0.685 176.546 175.900 -0.065 0.000 1.012 136 Y CA -0.961 57.148 58.100 0.014 0.000 1.068 136 Y CB 1.432 39.906 38.460 0.023 0.000 1.249 136 Y HN 0.517 nan 8.280 nan 0.000 0.468 137 N N 3.011 121.685 118.700 -0.044 0.000 2.509 137 N HA 0.584 5.325 4.740 0.000 0.000 0.287 137 N C -0.860 174.514 175.510 -0.226 0.000 1.121 137 N CA -0.192 52.620 53.050 -0.397 0.000 0.977 137 N CB 1.529 39.196 38.487 -1.365 0.000 1.167 137 N HN 0.682 nan 8.380 nan 0.000 0.476 138 I N -2.558 117.949 120.570 -0.106 0.000 3.095 138 I HA 0.513 4.683 4.170 0.000 0.000 0.310 138 I C -0.711 175.458 176.117 0.086 0.000 1.196 138 I CA -0.822 60.466 61.300 -0.020 0.000 0.985 138 I CB 2.370 40.267 38.000 -0.173 0.000 1.250 138 I HN 0.078 nan 8.210 nan 0.000 0.446 139 T N 2.315 116.887 114.554 0.030 0.000 2.815 139 T HA 0.487 4.837 4.350 0.000 0.000 0.289 139 T C -0.939 173.635 174.700 -0.210 0.000 1.000 139 T CA -0.210 61.917 62.100 0.044 0.000 0.958 139 T CB 0.379 69.324 68.868 0.129 0.000 0.944 139 T HN 0.337 nan 8.240 nan 0.000 0.442 140 Y N 2.225 122.359 120.300 -0.276 0.000 2.309 140 Y HA 0.374 4.924 4.550 -0.000 0.000 0.327 140 Y C 0.863 176.380 175.900 -0.638 0.000 1.172 140 Y CA -0.389 57.356 58.100 -0.591 0.000 1.280 140 Y CB 0.912 38.853 38.460 -0.866 0.000 1.234 140 Y HN 0.381 nan 8.280 nan 0.000 0.512 141 K N 4.284 124.308 120.400 -0.626 0.000 2.449 141 K HA 0.381 4.701 4.320 0.000 0.000 0.257 141 K C -1.830 174.546 176.600 -0.373 0.000 0.989 141 K CA -0.446 55.553 56.287 -0.480 0.000 0.916 141 K CB 0.344 32.470 32.500 -0.622 0.000 1.136 141 K HN 0.429 nan 8.250 nan 0.000 0.439 142 F N 2.417 122.374 119.950 0.012 0.000 2.404 142 F HA 0.265 4.792 4.527 -0.000 0.000 0.345 142 F C 0.518 176.327 175.800 0.015 0.000 1.110 142 F CA -0.537 57.486 58.000 0.040 0.000 1.130 142 F CB 1.333 40.322 39.000 -0.018 0.000 1.129 142 F HN 0.527 nan 8.300 nan 0.000 0.500 143 N N 1.171 120.011 118.700 0.232 0.000 2.535 143 N HA 0.260 5.000 4.740 0.000 0.000 0.294 143 N C 0.475 176.043 175.510 0.096 0.000 1.408 143 N CA -0.464 52.660 53.050 0.123 0.000 0.927 143 N CB 0.703 39.244 38.487 0.091 0.000 1.276 143 N HN 0.752 nan 8.380 nan 0.000 0.505 144 G N 1.128 109.963 108.800 0.059 0.000 2.535 144 G HA2 0.288 4.248 3.960 0.000 0.000 0.282 144 G HA3 0.288 4.248 3.960 0.000 0.000 0.282 144 G C -2.284 172.556 174.900 -0.100 0.000 1.350 144 G CA -0.883 44.178 45.100 -0.065 0.000 1.039 144 G HN -0.018 nan 8.290 nan 0.000 0.509 145 P HA 0.136 nan 4.420 nan 0.000 0.272 145 P C 0.494 177.725 177.300 -0.115 0.000 1.223 145 P CA 0.118 63.145 63.100 -0.122 0.000 0.784 145 P CB 1.085 32.704 31.700 -0.135 0.000 0.923 146 T N -3.575 110.944 114.554 -0.058 0.000 3.069 146 T HA 0.034 4.384 4.350 0.000 0.000 0.252 146 T C 0.559 175.237 174.700 -0.037 0.000 1.053 146 T CA 0.127 62.201 62.100 -0.044 0.000 0.964 146 T CB -0.519 68.337 68.868 -0.020 0.000 1.005 146 T HN 0.393 nan 8.240 nan 0.000 0.532 147 D N 1.024 121.404 120.400 -0.033 0.000 2.424 147 D HA 0.166 4.806 4.640 0.000 0.000 0.220 147 D C -0.162 176.130 176.300 -0.013 0.000 1.150 147 D CA -0.417 53.575 54.000 -0.015 0.000 0.831 147 D CB -0.055 40.745 40.800 0.001 0.000 0.981 147 D HN 0.301 nan 8.370 nan 0.000 0.500 148 V N 0.889 120.780 119.914 -0.039 0.000 2.304 148 V HA 0.699 4.819 4.120 0.000 0.000 0.278 148 V C 0.262 176.332 176.094 -0.040 0.000 1.018 148 V CA -1.042 61.243 62.300 -0.025 0.000 0.814 148 V CB 0.767 32.572 31.823 -0.030 0.000 1.021 148 V HN 0.371 nan 8.190 nan 0.000 0.440 149 A N 3.673 126.482 122.820 -0.019 0.000 2.282 149 A HA 0.901 5.221 4.320 0.000 0.000 0.319 149 A C 0.737 178.311 177.584 -0.018 0.000 1.121 149 A CA 0.092 52.115 52.037 -0.023 0.000 0.836 149 A CB 1.062 20.053 19.000 -0.015 0.000 1.146 149 A HN 0.902 nan 8.150 nan 0.000 0.494 150 G N 0.000 108.783 108.800 -0.028 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925