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 2pka_1_Y DATA FIRST_RESID 95 DATA SEQUENCE DGKDYSHDLM LLRLQSPAKI TDAVKVLELP TXQEPEXLGS TcEASGWGSI DATA SEQUENCE EPPDFEFPDE IQCVQLTLLQ NTFcADAHPD KVTESMLcAY LPGKDTcMGD DATA SEQUENCE SGGPLIcNGX XXXMWQGITS WGHTPcSANK PSIYTKLIFY LDWIDDTITE DATA SEQUENCE NP 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 95 D HA 0.000 nan 4.640 nan 0.000 0.175 95 D C 0.000 176.282 176.300 -0.029 0.000 2.045 95 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 95 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 96 G N 2.650 111.426 108.800 -0.040 0.000 2.693 96 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 96 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 96 G C 0.792 175.655 174.900 -0.061 0.000 1.102 96 G CA 1.467 46.540 45.100 -0.045 0.000 0.694 96 G HN 0.449 nan 8.290 nan 0.000 0.531 97 K N -0.080 120.284 120.400 -0.060 0.000 2.826 97 K HA 0.377 4.697 4.320 -0.000 0.000 0.206 97 K C -0.985 175.562 176.600 -0.088 0.000 1.116 97 K CA -0.322 55.917 56.287 -0.079 0.000 1.045 97 K CB 0.933 33.403 32.500 -0.051 0.000 0.758 97 K HN 0.132 nan 8.250 nan 0.000 0.465 98 D N 1.201 121.549 120.400 -0.086 0.000 2.493 98 D HA 0.118 4.757 4.640 -0.000 0.000 0.235 98 D C -0.611 175.625 176.300 -0.106 0.000 1.117 98 D CA -0.675 53.281 54.000 -0.074 0.000 0.930 98 D CB 0.047 40.804 40.800 -0.072 0.000 1.010 98 D HN 0.177 nan 8.370 nan 0.000 0.514 99 Y N 1.130 121.290 120.300 -0.233 0.000 2.487 99 Y HA 0.036 4.586 4.550 -0.000 0.000 0.339 99 Y C 0.767 176.606 175.900 -0.103 0.000 1.191 99 Y CA 0.096 58.065 58.100 -0.219 0.000 1.279 99 Y CB 0.068 38.235 38.460 -0.488 0.000 1.122 99 Y HN 0.089 nan 8.280 nan 0.000 0.500 100 S N 0.269 115.920 115.700 -0.082 0.000 2.585 100 S HA 0.040 4.510 4.470 -0.000 0.000 0.273 100 S C -0.103 174.294 174.600 -0.339 0.000 1.339 100 S CA -0.243 57.768 58.200 -0.314 0.000 1.028 100 S CB 0.221 63.019 63.200 -0.670 0.000 0.906 100 S HN 0.554 nan 8.310 nan 0.000 0.528 101 H N -0.655 118.411 119.070 -0.007 0.000 2.969 101 H HA -0.129 4.427 4.556 -0.000 0.000 0.269 101 H C -0.360 174.825 175.328 -0.239 0.000 1.230 101 H CA 0.604 56.565 56.048 -0.145 0.000 1.123 101 H CB -1.922 27.768 29.762 -0.119 0.000 1.289 101 H HN 0.614 nan 8.280 nan 0.000 0.364 102 D N 0.885 121.256 120.400 -0.049 0.000 2.671 102 D HA 0.361 5.001 4.640 -0.000 0.000 0.228 102 D C -0.248 176.018 176.300 -0.057 0.000 1.102 102 D CA -0.059 53.938 54.000 -0.006 0.000 1.044 102 D CB -0.387 40.509 40.800 0.160 0.000 1.113 102 D HN 0.219 nan 8.370 nan 0.000 0.480 103 L N 2.383 123.508 121.223 -0.163 0.000 2.493 103 L HA 0.584 4.924 4.340 -0.000 0.000 0.265 103 L C -1.429 175.391 176.870 -0.084 0.000 0.954 103 L CA -0.572 54.161 54.840 -0.177 0.000 0.844 103 L CB 1.906 43.653 42.059 -0.520 0.000 1.302 103 L HN 0.216 nan 8.230 nan 0.000 0.405 104 M N 4.868 124.534 119.600 0.110 0.000 2.322 104 M HA 0.517 4.997 4.480 -0.000 0.000 0.286 104 M C -2.049 174.415 176.300 0.273 0.000 1.111 104 M CA -0.456 54.976 55.300 0.221 0.000 0.941 104 M CB 1.809 34.483 32.600 0.123 0.000 1.671 104 M HN 0.502 nan 8.290 nan 0.000 0.470 105 L N 4.515 125.925 121.223 0.312 0.000 2.312 105 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 105 L C -1.209 175.723 176.870 0.104 0.000 1.070 105 L CA -0.848 54.088 54.840 0.159 0.000 0.805 105 L CB 1.478 43.550 42.059 0.022 0.000 1.174 105 L HN 0.582 nan 8.230 nan 0.000 0.434 106 L N 3.976 125.247 121.223 0.080 0.000 2.319 106 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 106 L C -0.158 176.734 176.870 0.036 0.000 1.005 106 L CA -0.415 54.459 54.840 0.057 0.000 0.828 106 L CB 1.324 43.419 42.059 0.060 0.000 1.227 106 L HN 0.383 nan 8.230 nan 0.000 0.415 107 R N 4.356 124.870 120.500 0.023 0.000 2.220 107 R HA 0.402 4.742 4.340 -0.000 0.000 0.340 107 R C -1.014 175.293 176.300 0.012 0.000 1.076 107 R CA -0.140 55.967 56.100 0.012 0.000 0.920 107 R CB -0.212 30.090 30.300 0.003 0.000 1.062 107 R HN 0.590 nan 8.270 nan 0.000 0.469 108 L N 4.275 125.505 121.223 0.012 0.000 2.455 108 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 108 L C 1.707 178.580 176.870 0.005 0.000 1.174 108 L CA 0.129 54.974 54.840 0.009 0.000 0.869 108 L CB 0.965 43.030 42.059 0.010 0.000 1.130 108 L HN 0.705 nan 8.230 nan 0.000 0.474 109 Q N 2.178 121.980 119.800 0.003 0.000 2.439 109 Q HA -0.112 4.228 4.340 -0.000 0.000 0.211 109 Q C 0.143 176.143 176.000 0.000 0.000 0.978 109 Q CA 0.786 56.589 55.803 0.001 0.000 0.897 109 Q CB 0.386 29.124 28.738 -0.000 0.000 0.956 109 Q HN 0.654 nan 8.270 nan 0.000 0.483 110 S N 0.089 115.790 115.700 0.001 0.000 2.542 110 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 110 S C -2.888 171.714 174.600 0.002 0.000 1.148 110 S CA -1.213 56.987 58.200 0.001 0.000 0.886 110 S CB 1.531 64.731 63.200 -0.000 0.000 1.109 110 S HN 0.033 nan 8.310 nan 0.000 0.458 111 P HA 0.347 nan 4.420 nan 0.000 0.266 111 P C -0.523 176.780 177.300 0.004 0.000 1.195 111 P CA -0.183 62.920 63.100 0.004 0.000 0.768 111 P CB 0.221 31.924 31.700 0.004 0.000 0.838 112 A N 2.946 125.770 122.820 0.006 0.000 2.407 112 A HA 0.177 4.497 4.320 -0.000 0.000 0.248 112 A C 0.419 178.006 177.584 0.005 0.000 1.082 112 A CA -0.330 51.710 52.037 0.006 0.000 0.785 112 A CB -0.081 18.924 19.000 0.008 0.000 1.020 112 A HN 0.543 nan 8.150 nan 0.000 0.489 113 K N 2.766 123.169 120.400 0.004 0.000 2.285 113 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 113 K C -0.591 176.012 176.600 0.005 0.000 1.072 113 K CA -0.516 55.774 56.287 0.004 0.000 0.913 113 K CB 0.212 32.713 32.500 0.003 0.000 1.067 113 K HN 0.563 nan 8.250 nan 0.000 0.479 114 I N 5.596 126.169 120.570 0.005 0.000 2.421 114 I HA -0.007 4.163 4.170 -0.000 0.000 0.291 114 I C 1.033 177.153 176.117 0.004 0.000 1.089 114 I CA 0.264 61.567 61.300 0.005 0.000 1.354 114 I CB -0.240 37.764 38.000 0.006 0.000 1.413 114 I HN 0.761 nan 8.210 nan 0.000 0.513 115 T N 1.332 115.889 114.554 0.004 0.000 2.768 115 T HA 0.317 4.667 4.350 -0.000 0.000 0.268 115 T C 0.913 175.614 174.700 0.003 0.000 0.969 115 T CA -0.330 61.773 62.100 0.004 0.000 1.008 115 T CB 1.196 70.067 68.868 0.004 0.000 1.371 115 T HN 0.546 nan 8.240 nan 0.000 0.587 116 D N 0.319 120.720 120.400 0.003 0.000 2.219 116 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 116 D C 1.925 178.226 176.300 0.002 0.000 0.970 116 D CA 0.987 54.988 54.000 0.002 0.000 0.851 116 D CB -0.270 40.531 40.800 0.002 0.000 0.943 116 D HN 0.608 nan 8.370 nan 0.000 0.488 117 A N 0.113 122.936 122.820 0.005 0.000 2.030 117 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 117 A C 0.793 178.382 177.584 0.008 0.000 1.164 117 A CA 0.115 52.157 52.037 0.009 0.000 0.697 117 A CB 0.458 19.467 19.000 0.014 0.000 0.827 117 A HN 0.167 nan 8.150 nan 0.000 0.457 118 V N 1.362 121.279 119.914 0.005 0.000 2.340 118 V HA 0.356 4.476 4.120 -0.000 0.000 0.277 118 V C -0.583 175.510 176.094 -0.001 0.000 1.017 118 V CA -0.556 61.746 62.300 0.003 0.000 0.820 118 V CB 0.952 32.779 31.823 0.007 0.000 1.028 118 V HN 0.357 nan 8.190 nan 0.000 0.436 119 K N 2.569 122.963 120.400 -0.009 0.000 2.443 119 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 119 K C -1.153 175.437 176.600 -0.018 0.000 0.972 119 K CA -0.927 55.355 56.287 -0.009 0.000 0.833 119 K CB 3.177 35.671 32.500 -0.011 0.000 1.317 119 K HN 0.302 nan 8.250 nan 0.000 0.441 120 V N 2.740 122.652 119.914 -0.004 0.000 2.546 120 V HA 0.222 4.342 4.120 -0.000 0.000 0.284 120 V C 0.036 176.134 176.094 0.006 0.000 1.050 120 V CA -0.674 61.629 62.300 0.005 0.000 0.981 120 V CB 1.113 32.956 31.823 0.033 0.000 0.990 120 V HN 0.561 nan 8.190 nan 0.000 0.474 121 L N 4.315 125.529 121.223 -0.015 0.000 2.265 121 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 121 L C 0.208 177.226 176.870 0.246 0.000 1.058 121 L CA -0.510 54.342 54.840 0.020 0.000 0.809 121 L CB 1.269 43.155 42.059 -0.290 0.000 1.179 121 L HN 0.716 nan 8.230 nan 0.000 0.429 122 E N 3.437 123.775 120.200 0.230 0.000 2.354 122 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 122 E C -0.516 176.288 176.600 0.340 0.000 1.036 122 E CA -0.589 55.956 56.400 0.241 0.000 0.876 122 E CB 0.766 30.549 29.700 0.140 0.000 1.009 122 E HN 0.257 nan 8.360 nan 0.000 0.416 123 L N 4.221 125.572 121.223 0.214 0.000 2.483 123 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 123 L C -1.928 174.955 176.870 0.021 0.000 1.220 123 L CA -1.560 53.297 54.840 0.028 0.000 0.833 123 L CB -0.518 41.539 42.059 -0.004 0.000 1.102 123 L HN 0.513 nan 8.230 nan 0.000 0.490 124 P HA 0.218 nan 4.420 nan 0.000 0.272 124 P C -0.698 176.600 177.300 -0.005 0.000 1.230 124 P CA -0.353 62.737 63.100 -0.016 0.000 0.788 124 P CB 0.371 32.041 31.700 -0.051 0.000 0.949 128 E N 1.490 121.697 120.200 0.011 0.000 2.283 128 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 128 E C -2.307 174.303 176.600 0.016 0.000 1.031 128 E CA -1.757 54.653 56.400 0.016 0.000 0.868 128 E CB 0.926 30.641 29.700 0.025 0.000 1.094 128 E HN 0.154 nan 8.360 nan 0.000 0.401 129 P HA 0.072 nan 4.420 nan 0.000 0.274 129 P C -0.726 176.581 177.300 0.012 0.000 1.237 129 P CA -0.100 63.007 63.100 0.011 0.000 0.793 129 P CB 0.670 32.372 31.700 0.004 0.000 0.977 133 G N 1.533 110.328 108.800 -0.008 0.000 2.148 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 133 G C 0.340 175.229 174.900 -0.019 0.000 0.981 133 G CA 0.503 45.590 45.100 -0.022 0.000 0.670 133 G HN 0.508 nan 8.290 nan 0.000 0.528 134 S N 0.649 116.338 115.700 -0.018 0.000 2.563 134 S HA 0.411 4.881 4.470 -0.000 0.000 0.284 134 S C 0.883 175.466 174.600 -0.028 0.000 1.331 134 S CA 0.717 58.906 58.200 -0.019 0.000 1.047 134 S CB 0.734 63.923 63.200 -0.018 0.000 0.859 134 S HN 0.464 nan 8.310 nan 0.000 0.514 135 T N 3.552 118.091 114.554 -0.024 0.000 2.737 135 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 135 T C 0.015 174.690 174.700 -0.041 0.000 0.922 135 T CA -0.381 61.700 62.100 -0.030 0.000 1.079 135 T CB -0.335 68.519 68.868 -0.024 0.000 0.892 135 T HN 0.590 nan 8.240 nan 0.000 0.514 136 c N 3.262 121.826 118.600 -0.061 0.000 2.454 136 c HA 0.629 5.199 4.570 -0.000 0.000 0.336 136 c C 0.503 174.541 174.090 -0.086 0.000 1.189 136 c CA -0.968 55.313 56.329 -0.080 0.000 1.877 136 c CB 1.007 43.437 42.510 -0.133 0.000 2.348 136 c HN 0.867 nan 8.230 nan 0.000 0.508 137 E N 0.849 121.001 120.200 -0.080 0.000 2.199 137 E HA 0.670 5.020 4.350 -0.000 0.000 0.269 137 E C -1.093 175.454 176.600 -0.088 0.000 0.899 137 E CA -0.252 56.099 56.400 -0.082 0.000 0.772 137 E CB 1.724 31.383 29.700 -0.069 0.000 1.155 137 E HN 0.867 nan 8.360 nan 0.000 0.408 138 A N 2.465 125.235 122.820 -0.084 0.000 2.365 138 A HA 0.659 4.979 4.320 -0.000 0.000 0.318 138 A C -0.774 176.766 177.584 -0.072 0.000 1.091 138 A CA -0.587 51.416 52.037 -0.056 0.000 0.763 138 A CB 1.517 20.513 19.000 -0.006 0.000 1.248 138 A HN 0.597 nan 8.150 nan 0.000 0.442 139 S N 0.415 116.062 115.700 -0.088 0.000 2.634 139 S HA 0.994 5.464 4.470 -0.000 0.000 0.296 139 S C -0.085 174.410 174.600 -0.175 0.000 1.104 139 S CA -0.248 57.855 58.200 -0.161 0.000 0.920 139 S CB 1.833 64.905 63.200 -0.214 0.000 1.111 139 S HN 2.452 nan 8.310 nan 0.000 0.493 140 G N -0.516 108.109 108.800 -0.291 0.000 2.328 140 G HA2 0.362 4.321 3.960 -0.000 0.000 0.299 140 G HA3 0.362 4.321 3.960 -0.000 0.000 0.299 140 G C -1.369 173.367 174.900 -0.274 0.000 1.435 140 G CA -0.817 44.132 45.100 -0.252 0.000 0.865 140 G HN 0.635 nan 8.290 nan 0.000 0.601 141 W N 1.097 122.425 121.300 0.046 0.000 2.926 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.419 141 W C 0.922 177.534 176.519 0.155 0.000 0.993 141 W CA -0.057 57.333 57.345 0.075 0.000 2.025 141 W CB 1.095 30.587 29.460 0.053 0.000 1.152 141 W HN 0.813 nan 8.180 nan 0.000 0.659 142 G N 0.988 109.960 108.800 0.286 0.000 2.547 142 G HA2 0.285 4.245 3.960 -0.000 0.000 0.291 142 G HA3 0.285 4.245 3.960 -0.000 0.000 0.291 142 G C 0.127 175.098 174.900 0.119 0.000 1.211 142 G CA -0.361 44.920 45.100 0.301 0.000 0.950 142 G HN -0.036 nan 8.290 nan 0.000 0.504 143 S N -0.941 114.684 115.700 -0.125 0.000 2.560 143 S HA 0.059 4.528 4.470 -0.000 0.000 0.284 143 S C 1.290 175.779 174.600 -0.183 0.000 1.327 143 S CA -0.001 57.914 58.200 -0.476 0.000 1.055 143 S CB 0.731 63.385 63.200 -0.910 0.000 0.868 143 S HN 0.831 nan 8.310 nan 0.000 0.506 144 I N -2.358 118.120 120.570 -0.154 0.000 3.793 144 I HA 0.360 4.530 4.170 -0.000 0.000 0.315 144 I C 0.011 176.103 176.117 -0.042 0.000 1.275 144 I CA -0.114 61.146 61.300 -0.067 0.000 1.214 144 I CB -0.117 37.858 38.000 -0.042 0.000 1.018 144 I HN 0.413 nan 8.210 nan 0.000 0.439 145 E N 1.952 122.128 120.200 -0.040 0.000 2.238 145 E HA 0.378 4.728 4.350 -0.000 0.000 0.267 145 E C -2.084 174.580 176.600 0.106 0.000 0.887 145 E CA -1.815 54.594 56.400 0.015 0.000 0.769 145 E CB 2.343 32.041 29.700 -0.003 0.000 1.187 145 E HN -0.130 nan 8.360 nan 0.000 0.416 146 P HA -0.048 nan 4.420 nan 0.000 0.201 146 P C -1.769 175.630 177.300 0.164 0.000 0.995 146 P CA 1.180 64.347 63.100 0.113 0.000 0.866 146 P CB -0.811 30.924 31.700 0.058 0.000 0.652 147 P HA 0.182 nan 4.420 nan 0.000 0.259 147 P C -0.904 176.019 177.300 -0.629 0.000 1.530 147 P CA -0.135 62.743 63.100 -0.370 0.000 1.022 147 P CB -0.716 30.885 31.700 -0.165 0.000 1.514 148 D N 0.946 121.153 120.400 -0.321 0.000 5.290 148 D HA -0.169 4.471 4.640 -0.000 0.000 0.213 148 D C -0.385 175.796 176.300 -0.199 0.000 1.366 148 D CA 1.311 55.194 54.000 -0.196 0.000 0.836 148 D CB -0.701 40.039 40.800 -0.100 0.000 1.333 148 D HN 0.064 nan 8.370 nan 0.000 0.758 149 F N 2.042 121.944 119.950 -0.081 0.000 2.404 149 F HA 0.293 4.820 4.527 -0.000 0.000 0.354 149 F C 1.043 176.634 175.800 -0.349 0.000 1.122 149 F CA -0.690 57.164 58.000 -0.243 0.000 1.080 149 F CB 1.078 39.965 39.000 -0.189 0.000 1.131 149 F HN 0.076 nan 8.300 nan 0.000 0.471 150 E N 3.738 123.791 120.200 -0.245 0.000 2.158 150 E HA 0.326 4.676 4.350 -0.000 0.000 0.271 150 E C -1.401 174.869 176.600 -0.549 0.000 0.911 150 E CA -0.669 55.589 56.400 -0.235 0.000 0.767 150 E CB 1.482 31.135 29.700 -0.078 0.000 1.120 150 E HN 0.298 nan 8.360 nan 0.000 0.405 151 F N 4.068 124.069 119.950 0.085 0.000 2.410 151 F HA 0.326 4.853 4.527 -0.000 0.000 0.349 151 F C -1.639 174.213 175.800 0.087 0.000 1.117 151 F CA -2.209 55.837 58.000 0.077 0.000 1.104 151 F CB 0.476 39.513 39.000 0.061 0.000 1.122 151 F HN 0.202 nan 8.300 nan 0.000 0.483 152 P HA 0.159 nan 4.420 nan 0.000 0.275 152 P C -0.164 177.292 177.300 0.260 0.000 1.228 152 P CA -0.256 62.962 63.100 0.198 0.000 0.786 152 P CB 1.175 32.974 31.700 0.166 0.000 0.927 153 D N -0.191 120.323 120.400 0.190 0.000 2.149 153 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 153 D C 0.738 177.215 176.300 0.295 0.000 0.972 153 D CA 1.335 55.442 54.000 0.178 0.000 0.835 153 D CB 0.115 40.978 40.800 0.105 0.000 0.966 153 D HN 0.559 nan 8.370 nan 0.000 0.476 154 E N 0.943 121.296 120.200 0.256 0.000 2.242 154 E HA 0.187 4.537 4.350 -0.000 0.000 0.275 154 E C -0.023 176.648 176.600 0.118 0.000 1.002 154 E CA -0.782 55.761 56.400 0.239 0.000 0.841 154 E CB 1.973 31.738 29.700 0.109 0.000 1.109 154 E HN 0.075 nan 8.360 nan 0.000 0.394 155 I N 1.913 122.428 120.570 -0.092 0.000 2.505 155 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 155 I C -0.434 175.463 176.117 -0.366 0.000 1.104 155 I CA -0.037 60.847 61.300 -0.694 0.000 1.387 155 I CB 0.324 37.680 38.000 -1.073 0.000 1.404 155 I HN 0.414 nan 8.210 nan 0.000 0.528 156 Q N 6.108 125.718 119.800 -0.316 0.000 2.257 156 Q HA 0.385 4.725 4.340 -0.000 0.000 0.255 156 Q C -1.311 174.583 176.000 -0.177 0.000 0.920 156 Q CA -0.105 55.593 55.803 -0.176 0.000 0.927 156 Q CB 1.528 30.203 28.738 -0.105 0.000 1.229 156 Q HN 0.688 nan 8.270 nan 0.000 0.433 157 C N 2.426 121.644 119.300 -0.137 0.000 2.417 157 C HA 0.858 5.318 4.460 -0.000 0.000 0.324 157 C C -0.641 174.290 174.990 -0.098 0.000 1.240 157 C CA -0.700 58.245 59.018 -0.121 0.000 1.632 157 C CB 1.195 28.866 27.740 -0.115 0.000 2.241 157 C HN 0.661 nan 8.230 nan 0.000 0.499 158 V N 3.888 123.748 119.914 -0.092 0.000 2.971 158 V HA 0.469 4.589 4.120 -0.000 0.000 0.309 158 V C -1.196 174.842 176.094 -0.093 0.000 1.130 158 V CA -0.340 61.905 62.300 -0.093 0.000 0.964 158 V CB 2.346 34.118 31.823 -0.086 0.000 1.029 158 V HN 0.960 nan 8.190 nan 0.000 0.427 159 Q N 4.999 124.736 119.800 -0.106 0.000 2.278 159 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 159 Q C -1.119 174.824 176.000 -0.096 0.000 0.928 159 Q CA -0.254 55.491 55.803 -0.096 0.000 0.932 159 Q CB 2.019 30.707 28.738 -0.084 0.000 1.221 159 Q HN 0.571 nan 8.270 nan 0.000 0.434 160 L N 0.785 121.966 121.223 -0.071 0.000 2.286 160 L HA 0.643 4.983 4.340 -0.000 0.000 0.265 160 L C -0.182 176.667 176.870 -0.035 0.000 1.012 160 L CA -0.841 53.974 54.840 -0.041 0.000 0.818 160 L CB 2.419 44.428 42.059 -0.083 0.000 1.337 160 L HN 0.502 nan 8.230 nan 0.000 0.438 161 T N 1.720 116.261 114.554 -0.021 0.000 2.824 161 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 161 T C -0.644 174.008 174.700 -0.079 0.000 0.993 161 T CA -0.381 61.693 62.100 -0.044 0.000 0.967 161 T CB 1.575 70.421 68.868 -0.037 0.000 0.960 161 T HN 0.247 nan 8.240 nan 0.000 0.441 162 L N 5.406 126.586 121.223 -0.072 0.000 2.385 162 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 162 L C -0.868 175.966 176.870 -0.060 0.000 1.106 162 L CA 0.209 55.011 54.840 -0.063 0.000 0.856 162 L CB -0.252 41.782 42.059 -0.042 0.000 1.186 162 L HN 0.543 nan 8.230 nan 0.000 0.453 163 L N 4.218 125.401 121.223 -0.068 0.000 2.358 163 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 163 L C -0.056 176.885 176.870 0.120 0.000 1.032 163 L CA -0.972 53.828 54.840 -0.066 0.000 0.805 163 L CB 1.386 43.260 42.059 -0.308 0.000 1.253 163 L HN 0.582 nan 8.230 nan 0.000 0.452 164 Q N 0.014 119.994 119.800 0.300 0.000 2.288 164 Q HA 0.189 4.529 4.340 -0.000 0.000 0.254 164 Q C 0.064 176.204 176.000 0.234 0.000 0.932 164 Q CA -0.440 55.498 55.803 0.226 0.000 0.902 164 Q CB 0.707 29.543 28.738 0.163 0.000 1.203 164 Q HN 0.500 nan 8.270 nan 0.000 0.415 165 N N 1.034 119.808 118.700 0.124 0.000 2.187 165 N HA -0.251 4.488 4.740 -0.000 0.000 0.194 165 N C 1.358 176.919 175.510 0.085 0.000 1.002 165 N CA 1.868 54.973 53.050 0.092 0.000 0.882 165 N CB -0.006 38.515 38.487 0.057 0.000 1.003 165 N HN 0.683 nan 8.380 nan 0.000 0.443 166 T N -0.400 114.183 114.554 0.048 0.000 2.962 166 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 166 T C 1.386 176.044 174.700 -0.070 0.000 1.088 166 T CA 0.712 62.789 62.100 -0.039 0.000 1.127 166 T CB -0.200 68.598 68.868 -0.115 0.000 0.883 166 T HN 0.179 nan 8.240 nan 0.000 0.493 167 F N -0.024 119.903 119.950 -0.038 0.000 2.325 167 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 167 F C 2.678 178.417 175.800 -0.101 0.000 1.090 167 F CA 0.459 58.420 58.000 -0.064 0.000 1.392 167 F CB -0.148 38.819 39.000 -0.055 0.000 1.053 167 F HN 0.287 nan 8.300 nan 0.000 0.521 168 c N -0.897 117.772 118.600 0.115 0.000 2.507 168 c HA 0.130 4.700 4.570 -0.000 0.000 0.280 168 c C 3.049 177.149 174.090 0.017 0.000 1.345 168 c CA 0.729 57.067 56.329 0.016 0.000 1.736 168 c CB -1.220 41.323 42.510 0.055 0.000 2.060 168 c HN 0.491 nan 8.230 nan 0.000 0.498 169 A N 0.439 123.287 122.820 0.047 0.000 1.883 169 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 169 A C 1.954 179.548 177.584 0.016 0.000 1.186 169 A CA 2.205 54.275 52.037 0.056 0.000 0.624 169 A CB -0.687 18.328 19.000 0.024 0.000 0.822 169 A HN 0.564 nan 8.150 nan 0.000 0.444 170 D N -0.450 119.929 120.400 -0.035 0.000 2.178 170 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 170 D C 2.012 178.258 176.300 -0.090 0.000 0.974 170 D CA 1.318 55.281 54.000 -0.062 0.000 0.841 170 D CB -0.037 40.709 40.800 -0.089 0.000 0.953 170 D HN 0.390 nan 8.370 nan 0.000 0.478 171 A N -0.330 122.381 122.820 -0.182 0.000 2.132 171 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 171 A C 0.493 177.831 177.584 -0.410 0.000 1.154 171 A CA 0.588 52.401 52.037 -0.373 0.000 0.753 171 A CB 0.088 18.733 19.000 -0.592 0.000 0.826 171 A HN 0.170 nan 8.150 nan 0.000 0.469 172 H N -1.755 117.369 119.070 0.089 0.000 2.690 172 H HA 0.341 4.897 4.556 -0.000 0.000 0.368 172 H C -2.057 173.358 175.328 0.145 0.000 1.150 172 H CA -2.037 54.113 56.048 0.171 0.000 1.174 172 H CB 1.317 31.288 29.762 0.349 0.000 1.684 172 H HN -0.023 nan 8.280 nan 0.000 0.538 173 P HA -0.036 nan 4.420 nan 0.000 0.225 173 P C -0.062 177.312 177.300 0.124 0.000 1.156 173 P CA 0.774 63.962 63.100 0.147 0.000 0.787 173 P CB 0.611 32.374 31.700 0.106 0.000 0.802 174 D N 0.227 120.726 120.400 0.165 0.000 2.348 174 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 174 D C 0.144 176.555 176.300 0.184 0.000 1.110 174 D CA -0.384 53.651 54.000 0.059 0.000 0.967 174 D CB 1.170 41.804 40.800 -0.276 0.000 1.139 174 D HN -0.123 nan 8.370 nan 0.000 0.466 175 K N 0.579 121.043 120.400 0.105 0.000 2.349 175 K HA 0.224 4.544 4.320 -0.000 0.000 0.289 175 K C -1.038 175.686 176.600 0.207 0.000 1.064 175 K CA -0.278 56.082 56.287 0.121 0.000 0.947 175 K CB 0.326 32.855 32.500 0.047 0.000 1.007 175 K HN 0.076 nan 8.250 nan 0.000 0.478 176 V N 5.616 125.641 119.914 0.186 0.000 2.304 176 V HA 0.143 4.263 4.120 -0.000 0.000 0.269 176 V C 0.470 176.609 176.094 0.075 0.000 1.036 176 V CA -0.690 61.705 62.300 0.160 0.000 0.840 176 V CB 0.518 32.434 31.823 0.155 0.000 1.036 176 V HN 0.986 nan 8.190 nan 0.000 0.466 177 T N 0.544 115.121 114.554 0.039 0.000 2.884 177 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 177 T C 0.962 175.636 174.700 -0.043 0.000 0.976 177 T CA -0.492 61.596 62.100 -0.020 0.000 0.956 177 T CB 1.474 70.288 68.868 -0.089 0.000 1.113 177 T HN 0.525 nan 8.240 nan 0.000 0.554 178 E N 0.391 120.553 120.200 -0.064 0.000 2.153 178 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 178 E C 1.798 178.304 176.600 -0.158 0.000 0.988 178 E CA 1.369 57.742 56.400 -0.044 0.000 0.811 178 E CB -0.112 29.613 29.700 0.041 0.000 0.746 178 E HN 0.756 nan 8.360 nan 0.000 0.466 179 S N -0.145 115.291 115.700 -0.440 0.000 2.803 179 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 179 S C 0.438 174.936 174.600 -0.170 0.000 0.953 179 S CA -0.077 57.724 58.200 -0.665 0.000 0.983 179 S CB -0.170 62.359 63.200 -1.119 0.000 0.784 179 S HN 0.027 nan 8.310 nan 0.000 0.498 180 M N 0.959 120.516 119.600 -0.071 0.000 2.619 180 M HA 0.567 5.047 4.480 -0.000 0.000 0.297 180 M C -1.131 175.194 176.300 0.043 0.000 1.229 180 M CA -0.621 54.686 55.300 0.012 0.000 0.860 180 M CB 2.242 34.846 32.600 0.007 0.000 1.741 180 M HN 0.095 nan 8.290 nan 0.000 0.462 181 L N 0.526 121.798 121.223 0.081 0.000 2.341 181 L HA 0.647 4.987 4.340 -0.000 0.000 0.267 181 L C -1.157 175.790 176.870 0.129 0.000 1.009 181 L CA -0.822 54.077 54.840 0.098 0.000 0.819 181 L CB 2.321 44.444 42.059 0.107 0.000 1.323 181 L HN 0.739 nan 8.230 nan 0.000 0.425 182 c N 2.621 121.283 118.600 0.102 0.000 2.316 182 c HA 0.884 5.453 4.570 -0.000 0.000 0.324 182 c C -0.083 174.053 174.090 0.078 0.000 1.226 182 c CA -0.329 56.061 56.329 0.103 0.000 1.450 182 c CB -0.129 42.431 42.510 0.082 0.000 2.123 182 c HN 0.827 nan 8.230 nan 0.000 0.454 183 A N 5.026 127.929 122.820 0.138 0.000 2.422 183 A HA 0.696 5.016 4.320 -0.000 0.000 0.302 183 A C -1.644 175.983 177.584 0.071 0.000 1.041 183 A CA -0.372 51.669 52.037 0.007 0.000 0.708 183 A CB 1.006 19.870 19.000 -0.226 0.000 1.257 183 A HN 0.997 nan 8.150 nan 0.000 0.414 184 Y N 4.066 124.329 120.300 -0.061 0.000 2.686 184 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 184 Y C 0.623 176.484 175.900 -0.065 0.000 0.996 184 Y CA -0.670 57.389 58.100 -0.069 0.000 1.293 184 Y CB 0.642 39.078 38.460 -0.041 0.000 1.092 184 Y HN 0.683 nan 8.280 nan 0.000 0.524 185 L N 5.423 126.453 121.223 -0.322 0.000 2.051 185 L HA -0.179 4.160 4.340 -0.000 0.000 0.214 185 L C -0.593 176.111 176.870 -0.276 0.000 1.076 185 L CA 1.199 55.877 54.840 -0.270 0.000 0.758 185 L CB -1.568 40.329 42.059 -0.270 0.000 0.890 185 L HN 0.493 nan 8.230 nan 0.000 0.433 186 P HA -0.097 nan 4.420 nan 0.000 0.219 186 P C 0.565 177.827 177.300 -0.064 0.000 1.146 186 P CA 1.680 64.600 63.100 -0.300 0.000 0.808 186 P CB -0.016 31.442 31.700 -0.403 0.000 0.779 187 G N -0.444 108.392 108.800 0.059 0.000 3.017 187 G HA2 0.021 3.981 3.960 -0.000 0.000 0.680 187 G HA3 0.021 3.981 3.960 -0.000 0.000 0.680 187 G C -1.043 174.036 174.900 0.298 0.000 1.179 187 G CA -0.595 44.611 45.100 0.176 0.000 1.142 187 G HN 0.201 nan 8.290 nan 0.000 0.489 188 K N 0.228 120.648 120.400 0.034 0.000 4.950 188 K HA 0.060 4.380 4.320 -0.000 0.000 0.899 188 K C -0.907 175.713 176.600 0.033 0.000 2.003 188 K CA 0.823 57.075 56.287 -0.058 0.000 1.492 188 K CB -0.411 31.914 32.500 -0.291 0.000 2.919 188 K HN 0.923 nan 8.250 nan 0.000 0.166 189 D N 0.239 120.657 120.400 0.029 0.000 2.671 189 D HA 0.350 4.990 4.640 -0.000 0.000 0.273 189 D C -0.999 175.337 176.300 0.059 0.000 1.264 189 D CA 0.095 54.136 54.000 0.069 0.000 0.788 189 D CB 1.518 42.370 40.800 0.086 0.000 1.324 189 D HN 0.380 nan 8.370 nan 0.000 0.424 190 T N -1.608 112.999 114.554 0.089 0.000 2.874 190 T HA 0.682 5.031 4.350 -0.000 0.000 0.281 190 T C 0.226 174.941 174.700 0.025 0.000 0.994 190 T CA -0.479 61.658 62.100 0.062 0.000 1.015 190 T CB 1.248 70.177 68.868 0.102 0.000 1.028 190 T HN 0.507 nan 8.240 nan 0.000 0.523 191 c N 1.353 119.956 118.600 0.005 0.000 3.316 191 c HA 0.670 5.240 4.570 -0.000 0.000 0.360 191 c C -0.032 174.024 174.090 -0.056 0.000 1.560 191 c CA -1.094 55.219 56.329 -0.027 0.000 1.229 191 c CB 1.429 43.919 42.510 -0.034 0.000 1.823 191 c HN 1.260 nan 8.230 nan 0.000 0.440 192 M N 2.165 121.669 119.600 -0.158 0.000 2.394 192 M HA 0.340 4.820 4.480 -0.000 0.000 0.394 192 M C 1.125 177.441 176.300 0.026 0.000 1.611 192 M CA 2.586 57.777 55.300 -0.181 0.000 0.941 192 M CB -0.410 31.785 32.600 -0.676 0.000 2.094 192 M HN 1.418 nan 8.290 nan 0.000 0.485 193 G N 2.991 111.820 108.800 0.048 0.000 2.254 193 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 193 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 193 G C 0.533 175.502 174.900 0.115 0.000 1.003 193 G CA 0.175 45.334 45.100 0.100 0.000 0.622 193 G HN 0.691 nan 8.290 nan 0.000 0.507 194 D N 1.438 121.892 120.400 0.090 0.000 2.269 194 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 194 D C 1.495 177.844 176.300 0.080 0.000 0.963 194 D CA 0.984 55.033 54.000 0.082 0.000 0.864 194 D CB -0.196 40.637 40.800 0.056 0.000 0.936 194 D HN 0.413 nan 8.370 nan 0.000 0.505 195 S N -0.421 115.317 115.700 0.065 0.000 2.642 195 S HA 0.241 4.711 4.470 -0.000 0.000 0.308 195 S C 1.593 176.251 174.600 0.096 0.000 1.255 195 S CA 0.842 59.083 58.200 0.068 0.000 1.057 195 S CB 0.640 63.880 63.200 0.065 0.000 0.785 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.282 111.151 108.800 0.115 0.000 2.234 196 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.235 196 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.235 196 G C 0.372 175.365 174.900 0.154 0.000 0.997 196 G CA -0.125 45.057 45.100 0.138 0.000 0.623 196 G HN 1.130 nan 8.290 nan 0.000 0.514 197 G N 0.649 109.529 108.800 0.132 0.000 2.562 197 G HA2 0.641 4.601 3.960 -0.000 0.000 0.275 197 G HA3 0.641 4.601 3.960 -0.000 0.000 0.275 197 G C -2.145 172.838 174.900 0.139 0.000 1.196 197 G CA -0.585 44.572 45.100 0.094 0.000 0.908 197 G HN 0.260 nan 8.290 nan 0.000 0.524 198 P HA 0.249 nan 4.420 nan 0.000 0.274 198 P C -0.767 176.611 177.300 0.130 0.000 1.231 198 P CA -0.486 62.659 63.100 0.075 0.000 0.790 198 P CB 1.417 32.963 31.700 -0.258 0.000 0.951 199 L N 3.740 125.093 121.223 0.217 0.000 2.318 199 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 199 L C -0.869 176.066 176.870 0.109 0.000 1.008 199 L CA -0.270 54.585 54.840 0.024 0.000 0.846 199 L CB 0.145 42.082 42.059 -0.204 0.000 1.220 199 L HN 0.208 nan 8.230 nan 0.000 0.423 200 I N 4.929 125.526 120.570 0.045 0.000 2.328 200 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 200 I C -0.721 175.407 176.117 0.018 0.000 1.012 200 I CA -0.439 60.908 61.300 0.078 0.000 1.195 200 I CB 0.965 38.990 38.000 0.041 0.000 1.350 200 I HN 0.532 nan 8.210 nan 0.000 0.464 201 c N 5.054 123.669 118.600 0.025 0.000 2.303 201 c HA 0.320 4.890 4.570 -0.000 0.000 0.326 201 c C 0.729 174.825 174.090 0.011 0.000 1.285 201 c CA -0.721 55.607 56.329 -0.003 0.000 1.675 201 c CB -0.036 42.465 42.510 -0.016 0.000 2.289 201 c HN 0.869 nan 8.230 nan 0.000 0.512 202 N N 2.503 121.204 118.700 0.002 0.000 2.705 202 N HA -0.097 4.643 4.740 -0.000 0.000 0.255 202 N C 0.393 175.913 175.510 0.017 0.000 1.008 202 N CA 2.051 55.104 53.050 0.006 0.000 0.742 202 N CB -1.197 37.294 38.487 0.007 0.000 0.906 202 N HN 1.620 nan 8.380 nan 0.000 0.541 209 W N 5.940 127.249 121.300 0.014 0.000 2.591 209 W HA 0.213 4.872 4.660 -0.000 0.000 0.330 209 W C -0.047 176.495 176.519 0.038 0.000 1.435 209 W CA 0.501 57.860 57.345 0.023 0.000 1.350 209 W CB 0.645 30.126 29.460 0.036 0.000 1.434 209 W HN 0.723 nan 8.180 nan 0.000 0.553 210 Q N 3.860 123.739 119.800 0.133 0.000 2.442 210 Q HA 0.266 4.606 4.340 -0.000 0.000 0.228 210 Q C 0.786 176.749 176.000 -0.061 0.000 0.902 210 Q CA 1.008 56.800 55.803 -0.018 0.000 0.933 210 Q CB 0.540 29.291 28.738 0.022 0.000 1.071 210 Q HN 0.557 nan 8.270 nan 0.000 0.562 211 G N -0.105 108.743 108.800 0.079 0.000 2.818 211 G HA2 0.723 4.683 3.960 -0.000 0.000 0.286 211 G HA3 0.723 4.683 3.960 -0.000 0.000 0.286 211 G C -1.403 173.716 174.900 0.366 0.000 1.364 211 G CA -0.461 44.740 45.100 0.169 0.000 0.938 211 G HN 0.037 nan 8.290 nan 0.000 0.490 212 I N 0.154 120.941 120.570 0.362 0.000 2.569 212 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 212 I C 0.011 176.316 176.117 0.313 0.000 1.088 212 I CA -0.579 60.953 61.300 0.387 0.000 1.047 212 I CB 2.596 40.800 38.000 0.341 0.000 1.237 212 I HN 0.396 nan 8.210 nan 0.000 0.421 213 T N 4.088 118.816 114.554 0.290 0.000 2.831 213 T HA 0.007 4.357 4.350 -0.000 0.000 0.291 213 T C 0.670 175.339 174.700 -0.051 0.000 0.981 213 T CA 0.368 62.511 62.100 0.072 0.000 1.174 213 T CB 0.876 69.819 68.868 0.125 0.000 0.929 213 T HN 0.715 nan 8.240 nan 0.000 0.532 214 S N 3.194 118.750 115.700 -0.240 0.000 2.998 214 S HA 0.438 4.908 4.470 -0.000 0.000 0.208 214 S C -0.624 173.942 174.600 -0.057 0.000 0.876 214 S CA -0.447 57.712 58.200 -0.068 0.000 0.836 214 S CB 0.424 63.640 63.200 0.027 0.000 0.817 214 S HN 0.860 nan 8.310 nan 0.000 0.631 215 W N -0.021 121.022 121.300 -0.428 0.000 3.025 215 W HA 0.679 5.339 4.660 -0.000 0.000 0.343 215 W C -0.395 175.878 176.519 -0.411 0.000 1.246 215 W CA -0.605 56.455 57.345 -0.475 0.000 1.178 215 W CB 0.356 29.336 29.460 -0.800 0.000 1.463 215 W HN 0.520 nan 8.180 nan 0.000 0.578 216 G N -0.254 108.482 108.800 -0.107 0.000 2.731 216 G HA2 0.329 4.288 3.960 -0.000 0.000 0.309 216 G HA3 0.329 4.288 3.960 -0.000 0.000 0.309 216 G C -2.037 172.875 174.900 0.020 0.000 1.273 216 G CA -0.917 44.073 45.100 -0.182 0.000 0.798 216 G HN 0.899 nan 8.290 nan 0.000 0.509 217 H N -0.152 118.943 119.070 0.041 0.000 2.458 217 H HA 0.619 5.175 4.556 -0.000 0.000 0.330 217 H C -1.064 174.335 175.328 0.118 0.000 1.111 217 H CA 0.085 56.217 56.048 0.139 0.000 1.245 217 H CB 1.839 31.780 29.762 0.299 0.000 1.456 217 H HN 0.448 nan 8.280 nan 0.000 0.488 218 T N 6.775 121.020 114.554 -0.516 0.000 2.779 218 T HA 0.311 4.660 4.350 -0.000 0.000 0.280 218 T C -2.576 171.828 174.700 -0.493 0.000 0.987 218 T CA -1.719 60.191 62.100 -0.317 0.000 0.966 218 T CB 0.875 69.724 68.868 -0.031 0.000 0.933 218 T HN 0.514 nan 8.240 nan 0.000 0.442 219 P HA 0.194 nan 4.420 nan 0.000 0.267 219 P C -0.173 177.180 177.300 0.089 0.000 1.205 219 P CA -0.444 62.652 63.100 -0.008 0.000 0.765 219 P CB -0.011 31.713 31.700 0.039 0.000 0.828 220 c N 3.352 122.016 118.600 0.105 0.000 2.887 220 c HA 0.279 4.849 4.570 -0.000 0.000 0.392 220 c C 0.625 174.791 174.090 0.126 0.000 1.191 220 c CA 0.869 57.272 56.329 0.123 0.000 1.252 220 c CB -2.549 40.024 42.510 0.105 0.000 1.926 220 c HN 0.524 nan 8.230 nan 0.000 0.589 221 S N 0.243 116.037 115.700 0.157 0.000 2.715 221 S HA 0.433 4.902 4.470 -0.000 0.000 0.290 221 S C -0.499 174.145 174.600 0.073 0.000 1.008 221 S CA -0.506 57.772 58.200 0.129 0.000 0.850 221 S CB 0.396 63.705 63.200 0.182 0.000 1.059 221 S HN 0.945 nan 8.310 nan 0.000 0.455 222 A N 1.884 124.727 122.820 0.039 0.000 2.520 222 A HA 0.542 4.862 4.320 -0.000 0.000 0.245 222 A C 0.776 178.339 177.584 -0.034 0.000 1.072 222 A CA 0.477 52.513 52.037 -0.003 0.000 0.761 222 A CB -0.849 18.144 19.000 -0.012 0.000 1.004 222 A HN 1.184 nan 8.150 nan 0.000 0.499 223 N N -0.379 118.290 118.700 -0.051 0.000 2.741 223 N HA -0.126 4.614 4.740 -0.000 0.000 0.250 223 N C -0.840 174.618 175.510 -0.088 0.000 1.115 223 N CA 1.567 54.581 53.050 -0.059 0.000 0.724 223 N CB -0.615 37.843 38.487 -0.048 0.000 1.090 223 N HN 0.623 nan 8.380 nan 0.000 0.558 224 K N -0.067 120.298 120.400 -0.057 0.000 2.562 224 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 224 K C -2.576 174.054 176.600 0.050 0.000 1.033 224 K CA -1.390 54.866 56.287 -0.051 0.000 1.029 224 K CB 1.423 33.947 32.500 0.039 0.000 1.393 224 K HN 0.096 nan 8.250 nan 0.000 0.539 225 P HA 0.180 nan 4.420 nan 0.000 0.274 225 P C -0.167 177.209 177.300 0.126 0.000 1.246 225 P CA -0.256 62.880 63.100 0.060 0.000 0.795 225 P CB 0.874 32.580 31.700 0.010 0.000 1.006 226 S N 0.132 115.874 115.700 0.070 0.000 2.718 226 S HA 0.584 5.054 4.470 -0.000 0.000 0.300 226 S C 0.031 174.429 174.600 -0.336 0.000 1.117 226 S CA -0.419 57.675 58.200 -0.177 0.000 1.002 226 S CB 0.506 63.555 63.200 -0.252 0.000 1.092 226 S HN 0.239 nan 8.310 nan 0.000 0.542 227 I N 1.683 121.760 120.570 -0.822 0.000 2.377 227 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 227 I C -1.353 174.298 176.117 -0.777 0.000 0.987 227 I CA -0.133 60.719 61.300 -0.747 0.000 1.185 227 I CB 0.789 38.065 38.000 -1.206 0.000 1.341 227 I HN 0.492 nan 8.210 nan 0.000 0.455 228 Y N 3.503 123.709 120.300 -0.157 0.000 2.376 228 Y HA 0.382 4.932 4.550 -0.000 0.000 0.340 228 Y C 0.565 176.470 175.900 0.008 0.000 0.965 228 Y CA -0.951 57.123 58.100 -0.044 0.000 1.078 228 Y CB 1.777 40.232 38.460 -0.008 0.000 1.193 228 Y HN 0.392 nan 8.280 nan 0.000 0.452 229 T N 3.840 118.482 114.554 0.146 0.000 2.867 229 T HA -0.027 4.322 4.350 -0.000 0.000 0.297 229 T C 0.276 175.095 174.700 0.199 0.000 0.989 229 T CA -0.083 62.113 62.100 0.160 0.000 1.159 229 T CB -0.004 68.939 68.868 0.125 0.000 0.928 229 T HN 0.400 nan 8.240 nan 0.000 0.538 230 K N 4.160 124.685 120.400 0.208 0.000 2.166 230 K HA 0.088 4.408 4.320 -0.000 0.000 0.273 230 K C 1.140 177.887 176.600 0.244 0.000 1.095 230 K CA -0.415 55.975 56.287 0.171 0.000 0.985 230 K CB -0.128 32.438 32.500 0.110 0.000 1.172 230 K HN 0.422 nan 8.250 nan 0.000 0.401 231 L N 4.346 125.654 121.223 0.141 0.000 2.089 231 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 231 L C 1.855 178.798 176.870 0.121 0.000 1.079 231 L CA 1.666 56.562 54.840 0.094 0.000 0.758 231 L CB -0.317 41.572 42.059 -0.283 0.000 0.891 231 L HN 0.726 nan 8.230 nan 0.000 0.433 232 I N -1.855 118.747 120.570 0.053 0.000 2.493 232 I HA -0.334 3.836 4.170 -0.000 0.000 0.254 232 I C 2.285 178.409 176.117 0.012 0.000 1.160 232 I CA 0.827 62.141 61.300 0.023 0.000 1.445 232 I CB -0.053 37.949 38.000 0.004 0.000 1.086 232 I HN 0.239 nan 8.210 nan 0.000 0.433 233 F N 0.687 120.536 119.950 -0.168 0.000 2.202 233 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 233 F C 1.206 176.690 175.800 -0.526 0.000 1.082 233 F CA 1.675 59.428 58.000 -0.412 0.000 1.313 233 F CB -0.076 38.537 39.000 -0.645 0.000 1.024 233 F HN 0.128 nan 8.300 nan 0.000 0.495 234 Y N -0.908 119.522 120.300 0.216 0.000 2.555 234 Y HA 0.227 4.777 4.550 -0.000 0.000 0.259 234 Y C 1.603 177.608 175.900 0.176 0.000 1.179 234 Y CA -0.313 57.916 58.100 0.215 0.000 1.230 234 Y CB -0.493 38.130 38.460 0.272 0.000 1.146 234 Y HN -0.054 nan 8.280 nan 0.000 0.526 235 L N -0.310 121.009 121.223 0.160 0.000 2.127 235 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 235 L C 1.543 178.471 176.870 0.096 0.000 1.089 235 L CA 1.600 56.500 54.840 0.100 0.000 0.757 235 L CB -0.246 41.829 42.059 0.026 0.000 0.899 235 L HN 0.236 nan 8.230 nan 0.000 0.434 236 D N -0.862 119.593 120.400 0.091 0.000 2.084 236 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 236 D C 1.738 178.122 176.300 0.140 0.000 0.985 236 D CA 1.218 55.267 54.000 0.080 0.000 0.826 236 D CB -0.147 40.679 40.800 0.043 0.000 0.978 236 D HN 0.330 nan 8.370 nan 0.000 0.456 237 W N 1.176 122.513 121.300 0.062 0.000 2.355 237 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 237 W C 1.822 178.379 176.519 0.065 0.000 1.206 237 W CA 1.291 58.683 57.345 0.077 0.000 1.284 237 W CB -0.340 29.206 29.460 0.144 0.000 1.145 237 W HN -0.047 nan 8.180 nan 0.000 0.502 238 I N 0.738 121.377 120.570 0.115 0.000 2.163 238 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 238 I C 1.943 177.947 176.117 -0.188 0.000 1.085 238 I CA 1.944 63.167 61.300 -0.128 0.000 1.347 238 I CB -0.711 37.357 38.000 0.114 0.000 1.044 238 I HN -0.066 nan 8.210 nan 0.000 0.408 239 D N 0.571 120.925 120.400 -0.077 0.000 2.183 239 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 239 D C 1.763 178.001 176.300 -0.104 0.000 0.969 239 D CA 1.039 54.998 54.000 -0.067 0.000 0.842 239 D CB -0.333 40.454 40.800 -0.021 0.000 0.957 239 D HN 0.273 nan 8.370 nan 0.000 0.484 240 D N -0.357 119.966 120.400 -0.129 0.000 2.117 240 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 240 D C 1.944 178.123 176.300 -0.203 0.000 0.982 240 D CA 1.164 55.083 54.000 -0.135 0.000 0.828 240 D CB -0.365 40.373 40.800 -0.104 0.000 0.967 240 D HN 0.113 nan 8.370 nan 0.000 0.464 241 T N 0.535 114.871 114.554 -0.364 0.000 2.777 241 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 241 T C 2.063 176.620 174.700 -0.239 0.000 1.040 241 T CA 0.527 62.388 62.100 -0.397 0.000 1.141 241 T CB -0.170 68.245 68.868 -0.754 0.000 0.868 241 T HN 0.161 nan 8.240 nan 0.000 0.444 242 I N 0.999 121.443 120.570 -0.210 0.000 2.756 242 I HA -0.100 4.070 4.170 -0.000 0.000 0.262 242 I C 2.242 178.309 176.117 -0.082 0.000 1.225 242 I CA 0.916 62.146 61.300 -0.117 0.000 1.472 242 I CB -0.288 37.663 38.000 -0.081 0.000 1.094 242 I HN 0.257 nan 8.210 nan 0.000 0.454 243 T N -0.463 114.036 114.554 -0.090 0.000 3.042 243 T HA 0.034 4.384 4.350 -0.000 0.000 0.245 243 T C 1.510 176.177 174.700 -0.055 0.000 1.029 243 T CA 0.568 62.632 62.100 -0.060 0.000 1.120 243 T CB 0.152 68.990 68.868 -0.050 0.000 0.917 243 T HN 0.318 nan 8.240 nan 0.000 0.467 244 E N 1.159 121.317 120.200 -0.070 0.000 2.479 244 E HA 0.135 4.484 4.350 -0.000 0.000 0.193 244 E C -0.011 176.560 176.600 -0.048 0.000 1.049 244 E CA 0.072 56.440 56.400 -0.053 0.000 0.870 244 E CB 0.309 29.979 29.700 -0.050 0.000 0.944 244 E HN 0.374 nan 8.360 nan 0.000 0.492 245 N N 1.922 120.588 118.700 -0.057 0.000 2.319 245 N HA 0.277 5.017 4.740 -0.000 0.000 0.305 245 N C -2.369 173.120 175.510 -0.036 0.000 1.103 245 N CA -1.279 51.744 53.050 -0.044 0.000 0.815 245 N CB 1.585 40.040 38.487 -0.053 0.000 1.288 245 N HN -0.110 nan 8.380 nan 0.000 0.493 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 246 P CB 0.000 31.692 31.700 -0.012 0.000 0.726