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 2ny3_1_A DATA FIRST_RESID 83 DATA SEQUENCE EVVLVNVTEN FNMWKNDMVE QMHEDIISLW DQSLKPcVKL TPLcVGAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGScNTSVIT QAcPKVSFEP IPIHYcAPAG FAILKcNNcT DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSSQLLLN GSLAcEEVVI RSVNFTDNAK DATA SEQUENCE TIIVQLNTSV EINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE IARAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THWFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNSXXXX XXXXXXXGSD TITLPcRIKQ IINMWQKVGK DATA SEQUENCE AMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKI 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.617 176.600 0.028 0.000 1.382 83 E CA 0.000 56.423 56.400 0.038 0.000 0.976 83 E CB 0.000 29.725 29.700 0.041 0.000 0.812 84 V N 1.377 121.309 119.914 0.029 0.000 2.569 84 V HA 0.752 4.872 4.120 0.000 0.000 0.301 84 V C 0.116 176.222 176.094 0.021 0.000 1.044 84 V CA -0.761 61.552 62.300 0.021 0.000 0.874 84 V CB 1.261 33.095 31.823 0.019 0.000 1.002 84 V HN 0.370 nan 8.190 nan 0.000 0.424 85 V N 2.703 122.625 119.914 0.013 0.000 2.614 85 V HA 0.578 4.698 4.120 0.000 0.000 0.291 85 V C -0.017 176.083 176.094 0.010 0.000 1.049 85 V CA -0.311 61.994 62.300 0.009 0.000 1.038 85 V CB 0.838 32.661 31.823 0.000 0.000 0.980 85 V HN 0.710 nan 8.190 nan 0.000 0.481 86 L N 6.371 127.601 121.223 0.012 0.000 2.261 86 L HA 0.401 4.741 4.340 0.000 0.000 0.289 86 L C 0.304 177.178 176.870 0.006 0.000 1.059 86 L CA 0.076 54.923 54.840 0.011 0.000 0.816 86 L CB 1.175 43.244 42.059 0.017 0.000 1.191 86 L HN 0.810 nan 8.230 nan 0.000 0.431 87 V N 1.360 121.277 119.914 0.004 0.000 2.572 87 V HA 0.321 4.441 4.120 0.000 0.000 0.291 87 V C 0.734 176.830 176.094 0.003 0.000 1.039 87 V CA -0.610 61.691 62.300 0.002 0.000 1.055 87 V CB 0.465 32.289 31.823 0.001 0.000 0.969 87 V HN 0.901 nan 8.190 nan 0.000 0.482 88 N N 1.121 119.822 118.700 0.002 0.000 2.714 88 N HA -0.145 4.596 4.740 0.000 0.000 0.250 88 N C -0.386 175.127 175.510 0.006 0.000 1.117 88 N CA 1.208 54.260 53.050 0.003 0.000 0.719 88 N CB -1.521 36.968 38.487 0.003 0.000 1.081 88 N HN 0.787 nan 8.380 nan 0.000 0.557 89 V N 0.138 120.057 119.914 0.008 0.000 2.398 89 V HA 0.489 4.609 4.120 0.000 0.000 0.286 89 V C 0.659 176.764 176.094 0.018 0.000 1.026 89 V CA -0.503 61.805 62.300 0.012 0.000 0.868 89 V CB 1.945 33.776 31.823 0.014 0.000 0.982 89 V HN 0.203 nan 8.190 nan 0.000 0.443 90 T N 4.848 119.415 114.554 0.023 0.000 2.771 90 T HA 0.465 4.816 4.350 0.000 0.000 0.281 90 T C -0.656 174.071 174.700 0.045 0.000 0.982 90 T CA -0.466 61.655 62.100 0.035 0.000 0.978 90 T CB 0.612 69.500 68.868 0.034 0.000 0.930 90 T HN 0.699 nan 8.240 nan 0.000 0.447 91 E N 4.028 124.276 120.200 0.080 0.000 2.248 91 E HA 0.309 4.659 4.350 0.000 0.000 0.267 91 E C -0.717 175.962 176.600 0.131 0.000 0.877 91 E CA -0.679 55.756 56.400 0.058 0.000 0.759 91 E CB 1.810 31.520 29.700 0.016 0.000 1.182 91 E HN 0.724 nan 8.360 nan 0.000 0.418 92 N N 1.747 120.477 118.700 0.049 0.000 2.488 92 N HA 0.293 5.033 4.740 0.000 0.000 0.274 92 N C -1.002 174.543 175.510 0.059 0.000 1.111 92 N CA -0.027 53.105 53.050 0.137 0.000 0.974 92 N CB 0.628 39.171 38.487 0.092 0.000 1.089 92 N HN 0.158 nan 8.380 nan 0.000 0.465 93 F N 1.111 121.180 119.950 0.198 0.000 2.508 93 F HA 0.406 4.933 4.527 0.000 0.000 0.325 93 F C 0.261 176.193 175.800 0.220 0.000 1.090 93 F CA -0.899 57.240 58.000 0.233 0.000 0.945 93 F CB 1.479 40.711 39.000 0.386 0.000 1.156 93 F HN 0.363 nan 8.300 nan 0.000 0.463 94 N N 3.475 122.354 118.700 0.299 0.000 2.609 94 N HA 0.167 4.907 4.740 0.000 0.000 0.268 94 N C 0.327 175.918 175.510 0.135 0.000 1.106 94 N CA -0.414 52.768 53.050 0.220 0.000 0.823 94 N CB 0.964 39.562 38.487 0.185 0.000 1.263 94 N HN 0.746 nan 8.380 nan 0.000 0.533 95 M N 0.157 119.756 119.600 -0.002 0.000 2.446 95 M HA 0.111 4.591 4.480 0.000 0.000 0.263 95 M C 0.261 176.358 176.300 -0.338 0.000 1.066 95 M CA 1.171 56.345 55.300 -0.210 0.000 1.087 95 M CB -0.148 32.204 32.600 -0.413 0.000 1.406 95 M HN 0.323 nan 8.290 nan 0.000 0.459 96 W N 1.775 123.117 121.300 0.071 0.000 2.863 96 W HA 0.216 4.876 4.660 0.000 0.000 0.258 96 W C 0.338 176.880 176.519 0.037 0.000 1.298 96 W CA -0.155 57.211 57.345 0.035 0.000 1.451 96 W CB 0.358 29.819 29.460 0.001 0.000 1.107 96 W HN 0.033 nan 8.180 nan 0.000 0.641 97 K N 1.335 121.857 120.400 0.203 0.000 2.679 97 K HA 0.155 4.475 4.320 0.000 0.000 0.188 97 K C -1.073 175.580 176.600 0.088 0.000 1.055 97 K CA -0.173 56.194 56.287 0.133 0.000 1.006 97 K CB 0.324 32.898 32.500 0.124 0.000 1.317 97 K HN -0.061 nan 8.250 nan 0.000 0.584 98 N N 2.035 120.776 118.700 0.068 0.000 2.540 98 N HA 0.015 4.755 4.740 0.000 0.000 0.275 98 N C 0.025 175.547 175.510 0.020 0.000 1.053 98 N CA -0.419 52.658 53.050 0.046 0.000 0.876 98 N CB 1.031 39.551 38.487 0.054 0.000 1.284 98 N HN 0.306 nan 8.380 nan 0.000 0.518 99 D N 3.700 124.095 120.400 -0.008 0.000 2.350 99 D HA -0.173 4.467 4.640 0.000 0.000 0.216 99 D C 1.461 177.709 176.300 -0.087 0.000 0.968 99 D CA 1.019 54.995 54.000 -0.039 0.000 0.894 99 D CB 0.097 40.860 40.800 -0.063 0.000 0.909 99 D HN 0.575 nan 8.370 nan 0.000 0.520 100 M N 0.114 119.654 119.600 -0.100 0.000 2.213 100 M HA -0.101 4.379 4.480 0.000 0.000 0.263 100 M C 1.989 178.188 176.300 -0.168 0.000 1.062 100 M CA 0.798 55.985 55.300 -0.189 0.000 1.105 100 M CB -0.040 32.467 32.600 -0.156 0.000 1.385 100 M HN -0.012 nan 8.290 nan 0.000 0.417 101 V N 0.178 120.074 119.914 -0.029 0.000 2.307 101 V HA -0.227 3.893 4.120 0.000 0.000 0.245 101 V C 2.103 178.271 176.094 0.123 0.000 1.045 101 V CA 1.872 64.224 62.300 0.087 0.000 1.024 101 V CB -0.602 31.295 31.823 0.124 0.000 0.651 101 V HN 0.371 nan 8.190 nan 0.000 0.449 102 E N -0.156 120.087 120.200 0.071 0.000 2.077 102 E HA -0.240 4.110 4.350 0.000 0.000 0.193 102 E C 2.139 178.783 176.600 0.072 0.000 0.989 102 E CA 1.379 57.840 56.400 0.100 0.000 0.800 102 E CB -0.344 29.389 29.700 0.056 0.000 0.746 102 E HN 0.615 nan 8.360 nan 0.000 0.452 103 Q N 0.103 119.872 119.800 -0.052 0.000 2.046 103 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 103 Q C 2.142 178.059 176.000 -0.138 0.000 0.975 103 Q CA 1.849 57.583 55.803 -0.114 0.000 0.836 103 Q CB -0.297 28.300 28.738 -0.234 0.000 0.896 103 Q HN 0.390 nan 8.270 nan 0.000 0.428 104 M N -0.963 118.469 119.600 -0.281 0.000 2.108 104 M HA -0.236 4.244 4.480 0.000 0.000 0.261 104 M C 1.885 178.054 176.300 -0.220 0.000 1.066 104 M CA 2.170 57.279 55.300 -0.317 0.000 1.107 104 M CB -0.290 32.026 32.600 -0.473 0.000 1.356 104 M HN 0.464 nan 8.290 nan 0.000 0.406 105 H N 0.484 119.496 119.070 -0.097 0.000 2.319 105 H HA -0.152 4.404 4.556 0.000 0.000 0.299 105 H C 1.842 177.286 175.328 0.193 0.000 1.092 105 H CA 2.281 58.467 56.048 0.229 0.000 1.302 105 H CB 0.008 30.020 29.762 0.416 0.000 1.373 105 H HN 0.395 nan 8.280 nan 0.000 0.497 106 E N 0.244 120.519 120.200 0.125 0.000 2.106 106 E HA -0.125 4.225 4.350 0.000 0.000 0.192 106 E C 1.860 178.484 176.600 0.041 0.000 0.984 106 E CA 0.999 57.429 56.400 0.051 0.000 0.806 106 E CB -0.199 29.539 29.700 0.064 0.000 0.750 106 E HN 0.611 nan 8.360 nan 0.000 0.458 107 D N 0.345 120.772 120.400 0.045 0.000 2.144 107 D HA -0.111 4.529 4.640 0.000 0.000 0.200 107 D C 1.863 178.218 176.300 0.091 0.000 0.978 107 D CA 0.565 54.606 54.000 0.069 0.000 0.833 107 D CB -0.005 40.862 40.800 0.111 0.000 0.961 107 D HN 0.144 nan 8.370 nan 0.000 0.470 108 I N 0.795 121.405 120.570 0.067 0.000 2.353 108 I HA -0.114 4.056 4.170 0.000 0.000 0.248 108 I C 2.495 178.843 176.117 0.384 0.000 1.119 108 I CA 0.474 61.900 61.300 0.211 0.000 1.417 108 I CB -0.932 37.115 38.000 0.078 0.000 1.078 108 I HN 0.030 nan 8.210 nan 0.000 0.421 109 I N 0.637 121.331 120.570 0.207 0.000 2.208 109 I HA -0.296 3.874 4.170 0.000 0.000 0.245 109 I C 2.525 178.721 176.117 0.131 0.000 1.097 109 I CA 1.295 62.610 61.300 0.025 0.000 1.363 109 I CB -0.261 37.634 38.000 -0.175 0.000 1.051 109 I HN 0.137 nan 8.210 nan 0.000 0.413 110 S N 0.675 116.453 115.700 0.130 0.000 2.383 110 S HA -0.140 4.330 4.470 0.000 0.000 0.227 110 S C 1.889 176.608 174.600 0.198 0.000 1.026 110 S CA 0.947 59.225 58.200 0.130 0.000 0.981 110 S CB -0.358 62.896 63.200 0.090 0.000 0.818 110 S HN 0.291 nan 8.310 nan 0.000 0.472 111 L N 0.495 121.879 121.223 0.269 0.000 2.042 111 L HA -0.033 4.307 4.340 0.000 0.000 0.210 111 L C 1.777 178.890 176.870 0.404 0.000 1.076 111 L CA 1.682 56.710 54.840 0.313 0.000 0.749 111 L CB -0.758 41.517 42.059 0.360 0.000 0.893 111 L HN 0.350 nan 8.230 nan 0.000 0.432 112 W N 0.158 121.608 121.300 0.250 0.000 2.402 112 W HA -0.114 4.547 4.660 0.000 0.000 0.286 112 W C 2.372 178.974 176.519 0.137 0.000 1.221 112 W CA 1.147 58.637 57.345 0.242 0.000 1.257 112 W CB -0.591 29.064 29.460 0.326 0.000 1.120 112 W HN 0.213 nan 8.180 nan 0.000 0.551 113 D N -0.421 120.154 120.400 0.291 0.000 2.097 113 D HA -0.213 4.427 4.640 0.000 0.000 0.195 113 D C 2.165 178.538 176.300 0.122 0.000 0.989 113 D CA 1.891 55.988 54.000 0.161 0.000 0.827 113 D CB -0.748 40.116 40.800 0.107 0.000 0.966 113 D HN 0.415 nan 8.370 nan 0.000 0.456 114 Q N -0.385 119.490 119.800 0.125 0.000 2.389 114 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 114 Q C 1.827 177.879 176.000 0.086 0.000 0.944 114 Q CA 0.975 56.832 55.803 0.091 0.000 0.908 114 Q CB 0.255 29.043 28.738 0.083 0.000 1.002 114 Q HN 0.009 nan 8.270 nan 0.000 0.493 115 S N 0.050 115.811 115.700 0.100 0.000 2.694 115 S HA 0.268 4.738 4.470 0.000 0.000 0.225 115 S C 0.713 175.303 174.600 -0.017 0.000 1.012 115 S CA -0.388 57.864 58.200 0.087 0.000 0.896 115 S CB 0.277 63.611 63.200 0.224 0.000 0.838 115 S HN 0.327 nan 8.310 nan 0.000 0.604 116 L N 3.149 124.275 121.223 -0.161 0.000 2.475 116 L HA 0.375 4.715 4.340 0.000 0.000 0.253 116 L C -0.792 176.171 176.870 0.154 0.000 1.137 116 L CA -0.229 54.499 54.840 -0.187 0.000 1.058 116 L CB 0.531 42.162 42.059 -0.714 0.000 1.382 116 L HN 0.143 nan 8.230 nan 0.000 0.416 117 K N 3.492 123.974 120.400 0.135 0.000 2.258 117 K HA 0.347 4.667 4.320 0.000 0.000 0.284 117 K C -2.326 174.270 176.600 -0.007 0.000 1.051 117 K CA -1.665 54.674 56.287 0.085 0.000 0.923 117 K CB 0.997 33.520 32.500 0.039 0.000 1.046 117 K HN 0.133 nan 8.250 nan 0.000 0.474 118 P HA 0.143 nan 4.420 nan 0.000 0.279 118 P C 0.240 177.351 177.300 -0.315 0.000 1.252 118 P CA -0.594 62.083 63.100 -0.706 0.000 0.811 118 P CB 0.746 31.974 31.700 -0.788 0.000 1.035 119 c N 0.275 118.710 118.600 -0.274 0.000 2.440 119 c HA 0.081 4.651 4.570 0.000 0.000 0.278 119 c C 1.069 175.089 174.090 -0.118 0.000 1.295 119 c CA 0.247 56.497 56.329 -0.132 0.000 1.738 119 c CB -0.630 41.830 42.510 -0.082 0.000 1.987 119 c HN 0.316 nan 8.230 nan 0.000 0.492 120 V N 1.455 121.278 119.914 -0.151 0.000 2.733 120 V HA 0.388 4.508 4.120 0.000 0.000 0.306 120 V C -0.844 175.173 176.094 -0.128 0.000 1.084 120 V CA -0.649 61.585 62.300 -0.109 0.000 0.905 120 V CB 1.933 33.709 31.823 -0.078 0.000 1.010 120 V HN 0.482 nan 8.190 nan 0.000 0.424 121 K N 4.993 125.336 120.400 -0.095 0.000 2.371 121 K HA 0.891 5.211 4.320 0.000 0.000 0.251 121 K C -1.673 174.893 176.600 -0.056 0.000 0.934 121 K CA -0.843 55.395 56.287 -0.081 0.000 0.798 121 K CB 2.709 35.163 32.500 -0.077 0.000 1.204 121 K HN 0.499 nan 8.250 nan 0.000 0.427 122 L N 2.326 123.520 121.223 -0.050 0.000 2.362 122 L HA 0.521 4.861 4.340 0.000 0.000 0.275 122 L C -0.660 176.187 176.870 -0.038 0.000 0.998 122 L CA -0.800 54.016 54.840 -0.040 0.000 0.820 122 L CB 2.167 44.204 42.059 -0.037 0.000 1.270 122 L HN 0.956 nan 8.230 nan 0.000 0.415 123 T N 0.024 114.558 114.554 -0.033 0.000 2.881 123 T HA 0.587 4.937 4.350 0.000 0.000 0.290 123 T C -2.790 171.895 174.700 -0.025 0.000 1.000 123 T CA -2.061 60.020 62.100 -0.031 0.000 0.978 123 T CB 2.137 70.986 68.868 -0.033 0.000 0.997 123 T HN 0.245 nan 8.240 nan 0.000 0.443 124 P HA 0.432 nan 4.420 nan 0.000 0.274 124 P C -1.075 176.216 177.300 -0.016 0.000 1.231 124 P CA -0.651 62.438 63.100 -0.019 0.000 0.790 124 P CB 0.868 32.557 31.700 -0.018 0.000 0.951 125 L N 3.510 124.725 121.223 -0.013 0.000 2.568 125 L HA 0.346 4.686 4.340 0.000 0.000 0.262 125 L C -1.448 175.417 176.870 -0.009 0.000 0.980 125 L CA -0.306 54.528 54.840 -0.011 0.000 0.882 125 L CB 0.529 42.582 42.059 -0.010 0.000 1.198 125 L HN 0.336 nan 8.230 nan 0.000 0.425 126 c N 4.194 122.789 118.600 -0.008 0.000 2.647 126 c HA 0.514 5.084 4.570 0.000 0.000 0.273 126 c C 1.053 175.139 174.090 -0.005 0.000 1.088 126 c CA -0.487 55.838 56.329 -0.007 0.000 1.529 126 c CB 0.406 42.911 42.510 -0.008 0.000 1.810 126 c HN 0.699 nan 8.230 nan 0.000 0.422 127 V N 2.565 122.477 119.914 -0.005 0.000 3.484 127 V HA 0.266 4.386 4.120 0.000 0.000 0.252 127 V C 1.943 178.035 176.094 -0.003 0.000 1.282 127 V CA 1.883 64.181 62.300 -0.003 0.000 1.104 127 V CB 0.162 31.984 31.823 -0.003 0.000 0.868 127 V HN 0.796 nan 8.190 nan 0.000 0.457 128 G N 0.540 109.338 108.800 -0.004 0.000 2.498 128 G HA2 0.251 4.211 3.960 0.000 0.000 0.219 128 G HA3 0.251 4.211 3.960 0.000 0.000 0.219 128 G C 0.913 175.811 174.900 -0.003 0.000 1.119 128 G CA 0.889 45.987 45.100 -0.003 0.000 0.766 128 G HN 1.549 nan 8.290 nan 0.000 0.552 195 S N -0.904 114.793 115.700 -0.005 0.000 2.639 195 S HA 0.403 4.873 4.470 0.000 0.000 0.319 195 S C -0.999 173.597 174.600 -0.007 0.000 0.991 195 S CA -0.416 57.781 58.200 -0.006 0.000 0.858 195 S CB 0.036 63.233 63.200 -0.006 0.000 1.068 195 S HN 0.555 nan 8.310 nan 0.000 0.458 196 c N 3.951 122.547 118.600 -0.008 0.000 2.370 196 c HA 0.732 5.302 4.570 0.000 0.000 0.354 196 c C 0.307 174.392 174.090 -0.009 0.000 1.218 196 c CA -0.599 55.725 56.329 -0.009 0.000 2.154 196 c CB 0.745 43.249 42.510 -0.010 0.000 2.391 196 c HN 0.833 nan 8.230 nan 0.000 0.540 197 N N 1.240 119.934 118.700 -0.010 0.000 2.664 197 N HA 0.199 4.939 4.740 0.000 0.000 0.257 197 N C -0.720 174.782 175.510 -0.012 0.000 1.108 197 N CA -0.040 53.004 53.050 -0.011 0.000 0.822 197 N CB 0.919 39.401 38.487 -0.009 0.000 1.199 197 N HN 0.683 nan 8.380 nan 0.000 0.529 198 T N 1.122 115.667 114.554 -0.014 0.000 2.867 198 T HA 0.000 4.350 4.350 0.000 0.000 0.297 198 T C 0.599 175.288 174.700 -0.017 0.000 0.989 198 T CA 0.385 62.475 62.100 -0.017 0.000 1.159 198 T CB 0.189 69.045 68.868 -0.019 0.000 0.928 198 T HN 0.400 nan 8.240 nan 0.000 0.538 199 S N 3.588 119.277 115.700 -0.019 0.000 2.474 199 S HA 0.358 4.828 4.470 0.000 0.000 0.276 199 S C -0.288 174.298 174.600 -0.023 0.000 1.227 199 S CA -0.811 57.377 58.200 -0.019 0.000 1.050 199 S CB 0.040 63.229 63.200 -0.019 0.000 0.939 199 S HN 0.460 nan 8.310 nan 0.000 0.490 200 V N 7.353 127.253 119.914 -0.023 0.000 2.409 200 V HA 0.510 4.630 4.120 0.000 0.000 0.291 200 V C -0.199 175.879 176.094 -0.027 0.000 1.020 200 V CA -0.620 61.664 62.300 -0.027 0.000 0.848 200 V CB 1.226 33.034 31.823 -0.025 0.000 0.990 200 V HN 0.852 nan 8.190 nan 0.000 0.430 201 I N 3.762 124.312 120.570 -0.033 0.000 2.433 201 I HA 0.505 4.675 4.170 0.000 0.000 0.292 201 I C -0.025 176.067 176.117 -0.041 0.000 1.001 201 I CA -0.132 61.148 61.300 -0.033 0.000 1.119 201 I CB 2.258 40.239 38.000 -0.032 0.000 1.289 201 I HN 0.511 nan 8.210 nan 0.000 0.438 202 T N 6.158 120.691 114.554 -0.035 0.000 2.807 202 T HA 0.543 4.893 4.350 0.000 0.000 0.279 202 T C -0.716 173.965 174.700 -0.032 0.000 0.993 202 T CA -0.747 61.331 62.100 -0.038 0.000 0.970 202 T CB 1.401 70.251 68.868 -0.030 0.000 0.950 202 T HN 0.674 nan 8.240 nan 0.000 0.441 203 Q N 1.232 121.009 119.800 -0.038 0.000 2.511 203 Q HA 0.772 5.112 4.340 0.000 0.000 0.289 203 Q C -1.055 174.930 176.000 -0.025 0.000 1.021 203 Q CA -1.460 54.326 55.803 -0.028 0.000 0.785 203 Q CB 1.605 30.328 28.738 -0.026 0.000 1.472 203 Q HN 0.656 nan 8.270 nan 0.000 0.411 204 A N 0.182 122.995 122.820 -0.013 0.000 2.561 204 A HA 0.226 4.546 4.320 0.000 0.000 0.234 204 A C -0.008 177.574 177.584 -0.004 0.000 1.055 204 A CA 0.145 52.179 52.037 -0.005 0.000 0.756 204 A CB 0.032 19.034 19.000 0.002 0.000 0.986 204 A HN 0.755 nan 8.150 nan 0.000 0.505 205 c N 4.397 123.000 118.600 0.006 0.000 3.359 205 c HA 0.432 5.002 4.570 0.000 0.000 0.194 205 c C -2.416 171.700 174.090 0.045 0.000 1.659 205 c CA -1.477 54.862 56.329 0.016 0.000 1.338 205 c CB -1.150 41.362 42.510 0.003 0.000 2.109 205 c HN 0.793 nan 8.230 nan 0.000 0.518 206 P HA 0.171 nan 4.420 nan 0.000 0.271 206 P C -0.561 176.771 177.300 0.054 0.000 1.216 206 P CA 0.373 63.497 63.100 0.041 0.000 0.771 206 P CB 0.542 32.261 31.700 0.033 0.000 0.864 207 K N 2.321 122.749 120.400 0.046 0.000 2.363 207 K HA 0.300 4.620 4.320 0.000 0.000 0.289 207 K C -0.249 176.368 176.600 0.030 0.000 1.063 207 K CA -0.216 56.097 56.287 0.043 0.000 0.967 207 K CB 0.501 33.023 32.500 0.036 0.000 0.987 207 K HN 0.235 nan 8.250 nan 0.000 0.473 208 V N 1.982 121.911 119.914 0.025 0.000 2.823 208 V HA 0.308 4.428 4.120 0.000 0.000 0.312 208 V C -0.309 175.800 176.094 0.025 0.000 1.072 208 V CA -0.738 61.578 62.300 0.026 0.000 0.937 208 V CB 2.230 34.075 31.823 0.038 0.000 1.013 208 V HN 0.900 nan 8.190 nan 0.000 0.430 209 S N 5.237 120.954 115.700 0.028 0.000 2.564 209 S HA 0.499 4.969 4.470 0.000 0.000 0.278 209 S C -0.789 173.863 174.600 0.086 0.000 1.333 209 S CA -0.128 58.090 58.200 0.031 0.000 1.048 209 S CB 0.690 63.892 63.200 0.004 0.000 0.900 209 S HN 0.779 nan 8.310 nan 0.000 0.505 210 F N 1.645 121.513 119.950 -0.138 0.000 2.577 210 F HA 0.510 5.038 4.527 0.000 0.000 0.344 210 F C -0.536 175.179 175.800 -0.141 0.000 1.145 210 F CA -0.799 57.095 58.000 -0.177 0.000 0.996 210 F CB 1.683 40.511 39.000 -0.287 0.000 1.248 210 F HN 0.818 nan 8.300 nan 0.000 0.447 211 E N 7.361 127.293 120.200 -0.447 0.000 2.325 211 E HA 0.493 4.843 4.350 0.000 0.000 0.248 211 E C -2.798 173.556 176.600 -0.411 0.000 0.912 211 E CA -2.170 54.033 56.400 -0.327 0.000 0.782 211 E CB 1.059 30.652 29.700 -0.179 0.000 1.264 211 E HN 0.241 nan 8.360 nan 0.000 0.417 212 P HA 0.148 nan 4.420 nan 0.000 0.265 212 P C -0.765 176.425 177.300 -0.182 0.000 1.193 212 P CA 0.033 62.956 63.100 -0.294 0.000 0.765 212 P CB 0.216 31.830 31.700 -0.143 0.000 0.823 213 I N 0.680 121.153 120.570 -0.163 0.000 2.740 213 I HA 0.664 4.834 4.170 0.000 0.000 0.303 213 I C -2.737 173.314 176.117 -0.110 0.000 1.044 213 I CA -3.425 57.805 61.300 -0.116 0.000 1.064 213 I CB 1.167 39.104 38.000 -0.105 0.000 1.249 213 I HN 0.078 nan 8.210 nan 0.000 0.433 214 P HA 0.257 nan 4.420 nan 0.000 0.264 214 P C -0.875 176.292 177.300 -0.221 0.000 1.183 214 P CA 0.427 63.424 63.100 -0.170 0.000 0.763 214 P CB 0.301 31.905 31.700 -0.160 0.000 0.807 215 I N 3.526 123.905 120.570 -0.319 0.000 2.441 215 I HA 0.290 4.460 4.170 0.000 0.000 0.295 215 I C 0.502 176.292 176.117 -0.545 0.000 0.994 215 I CA -0.708 60.368 61.300 -0.373 0.000 1.144 215 I CB 1.207 38.968 38.000 -0.399 0.000 1.314 215 I HN 0.313 nan 8.210 nan 0.000 0.445 216 H N 5.985 124.837 119.070 -0.364 0.000 2.511 216 H HA 0.308 4.864 4.556 0.000 0.000 0.328 216 H C -1.373 173.702 175.328 -0.422 0.000 1.044 216 H CA -0.512 55.349 56.048 -0.312 0.000 1.212 216 H CB 1.375 31.024 29.762 -0.188 0.000 1.428 216 H HN 0.444 nan 8.280 nan 0.000 0.483 217 Y N 1.893 122.122 120.300 -0.119 0.000 2.367 217 Y HA 0.156 4.706 4.550 0.000 0.000 0.342 217 Y C 0.525 176.356 175.900 -0.114 0.000 0.979 217 Y CA -0.344 57.678 58.100 -0.130 0.000 1.161 217 Y CB 0.786 39.133 38.460 -0.187 0.000 1.155 217 Y HN 0.538 nan 8.280 nan 0.000 0.503 218 c N 1.779 120.415 118.600 0.060 0.000 2.345 218 c HA 0.782 5.352 4.570 0.000 0.000 0.370 218 c C 0.605 174.725 174.090 0.050 0.000 1.209 218 c CA -1.327 55.022 56.329 0.033 0.000 2.133 218 c CB 0.768 43.284 42.510 0.009 0.000 2.293 218 c HN 0.912 nan 8.230 nan 0.000 0.544 219 A N 2.487 125.335 122.820 0.047 0.000 2.548 219 A HA 0.444 4.764 4.320 0.000 0.000 0.247 219 A C -2.004 175.622 177.584 0.071 0.000 1.067 219 A CA -0.216 51.861 52.037 0.067 0.000 0.757 219 A CB -0.770 18.284 19.000 0.089 0.000 0.996 219 A HN 0.761 nan 8.150 nan 0.000 0.504 220 P HA 0.415 nan 4.420 nan 0.000 0.277 220 P C -0.056 177.340 177.300 0.160 0.000 1.240 220 P CA -0.219 62.913 63.100 0.053 0.000 0.798 220 P CB 0.756 32.413 31.700 -0.072 0.000 0.979 221 A N 1.752 124.653 122.820 0.135 0.000 2.591 221 A HA 0.336 4.656 4.320 0.000 0.000 0.244 221 A C 1.529 179.268 177.584 0.259 0.000 1.031 221 A CA 0.978 53.105 52.037 0.149 0.000 0.767 221 A CB -1.601 17.458 19.000 0.100 0.000 0.942 221 A HN 1.004 nan 8.150 nan 0.000 0.514 222 G N 0.764 109.654 108.800 0.151 0.000 2.176 222 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 222 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 222 G C -0.029 174.767 174.900 -0.174 0.000 0.979 222 G CA 0.547 45.652 45.100 0.009 0.000 0.641 222 G HN 0.848 nan 8.290 nan 0.000 0.530 223 F N 0.412 120.364 119.950 0.003 0.000 2.639 223 F HA 0.877 5.404 4.527 0.000 0.000 0.339 223 F C 0.446 176.249 175.800 0.005 0.000 1.071 223 F CA -0.402 57.599 58.000 0.002 0.000 0.994 223 F CB 1.974 40.975 39.000 0.001 0.000 1.341 223 F HN 0.434 nan 8.300 nan 0.000 0.498 224 A N 0.681 123.633 122.820 0.220 0.000 2.498 224 A HA 0.818 5.138 4.320 0.000 0.000 0.298 224 A C -1.435 176.227 177.584 0.129 0.000 1.075 224 A CA -0.604 51.510 52.037 0.129 0.000 0.714 224 A CB 1.147 20.191 19.000 0.072 0.000 1.299 224 A HN 0.617 nan 8.150 nan 0.000 0.407 225 I N 1.831 122.466 120.570 0.108 0.000 2.321 225 I HA 0.312 4.482 4.170 0.000 0.000 0.291 225 I C -0.972 175.237 176.117 0.152 0.000 0.998 225 I CA -0.556 60.818 61.300 0.124 0.000 1.227 225 I CB 1.240 39.303 38.000 0.104 0.000 1.368 225 I HN 0.392 nan 8.210 nan 0.000 0.466 226 L N 7.144 128.469 121.223 0.168 0.000 2.334 226 L HA 0.510 4.850 4.340 0.000 0.000 0.275 226 L C -0.113 176.956 176.870 0.331 0.000 1.036 226 L CA -0.375 54.580 54.840 0.191 0.000 0.807 226 L CB 1.315 43.430 42.059 0.093 0.000 1.231 226 L HN 0.479 nan 8.230 nan 0.000 0.438 227 K N 1.911 122.467 120.400 0.260 0.000 2.471 227 K HA 0.369 4.689 4.320 0.000 0.000 0.252 227 K C -1.376 175.169 176.600 -0.091 0.000 0.938 227 K CA -0.499 55.834 56.287 0.077 0.000 0.796 227 K CB 1.641 34.158 32.500 0.029 0.000 1.161 227 K HN 0.695 nan 8.250 nan 0.000 0.425 228 c N 4.627 122.950 118.600 -0.462 0.000 2.499 228 c HA 0.319 4.890 4.570 0.000 0.000 0.386 228 c C 1.027 174.853 174.090 -0.440 0.000 1.293 228 c CA -0.444 55.469 56.329 -0.693 0.000 1.884 228 c CB -0.640 40.972 42.510 -1.498 0.000 2.509 228 c HN 0.901 nan 8.230 nan 0.000 0.566 229 N N 2.992 121.512 118.700 -0.299 0.000 2.392 229 N HA -0.016 4.724 4.740 0.000 0.000 0.177 229 N C 0.215 175.638 175.510 -0.145 0.000 1.066 229 N CA 0.363 53.301 53.050 -0.185 0.000 0.895 229 N CB -0.313 38.103 38.487 -0.118 0.000 0.988 229 N HN 0.762 nan 8.380 nan 0.000 0.457 230 N N 1.570 120.168 118.700 -0.171 0.000 2.417 230 N HA -0.056 4.684 4.740 0.000 0.000 0.272 230 N C 1.079 176.593 175.510 0.006 0.000 1.304 230 N CA 0.076 53.082 53.050 -0.074 0.000 0.906 230 N CB 0.184 38.633 38.487 -0.064 0.000 1.135 230 N HN 0.001 nan 8.380 nan 0.000 0.483 231 c N 2.013 120.618 118.600 0.008 0.000 2.391 231 c HA -0.148 4.422 4.570 0.000 0.000 0.276 231 c C 1.939 176.072 174.090 0.072 0.000 1.217 231 c CA 1.520 57.868 56.329 0.033 0.000 1.766 231 c CB -1.020 41.495 42.510 0.009 0.000 2.046 231 c HN 0.803 nan 8.230 nan 0.000 0.475 232 T N -0.619 113.977 114.554 0.069 0.000 3.144 232 T HA 0.122 4.472 4.350 0.000 0.000 0.249 232 T C 0.259 175.022 174.700 0.105 0.000 1.089 232 T CA -0.311 61.823 62.100 0.057 0.000 0.989 232 T CB -0.365 68.521 68.868 0.030 0.000 0.992 232 T HN 0.333 nan 8.240 nan 0.000 0.540 233 F N 5.265 125.206 119.950 -0.015 0.000 2.612 233 F HA 0.023 4.550 4.527 0.000 0.000 0.389 233 F C 1.335 177.134 175.800 -0.002 0.000 1.055 233 F CA -1.460 56.532 58.000 -0.013 0.000 1.232 233 F CB 0.410 39.382 39.000 -0.048 0.000 1.044 233 F HN 0.102 nan 8.300 nan 0.000 0.560 234 N N 3.607 122.010 118.700 -0.496 0.000 2.381 234 N HA 0.004 4.744 4.740 0.000 0.000 0.182 234 N C 1.482 176.643 175.510 -0.580 0.000 1.025 234 N CA 1.237 54.039 53.050 -0.414 0.000 0.888 234 N CB -0.414 37.940 38.487 -0.223 0.000 0.965 234 N HN 0.909 nan 8.380 nan 0.000 0.438 235 G N -1.250 106.781 108.800 -1.282 0.000 2.238 235 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 235 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 235 G C 0.010 174.666 174.900 -0.407 0.000 0.996 235 G CA 0.408 45.089 45.100 -0.698 0.000 0.632 235 G HN 0.956 nan 8.290 nan 0.000 0.503 236 T N -1.802 112.515 114.554 -0.394 0.000 2.890 236 T HA 0.848 5.198 4.350 0.000 0.000 0.295 236 T C 0.273 175.036 174.700 0.105 0.000 0.993 236 T CA 0.610 62.730 62.100 0.033 0.000 0.979 236 T CB 1.947 70.918 68.868 0.172 0.000 0.967 236 T HN 2.293 nan 8.240 nan 0.000 0.441 237 G N 3.300 112.293 108.800 0.323 0.000 2.334 237 G HA2 0.289 4.249 3.960 0.000 0.000 0.315 237 G HA3 0.289 4.249 3.960 0.000 0.000 0.315 237 G C -3.356 171.817 174.900 0.454 0.000 1.284 237 G CA -0.819 44.477 45.100 0.327 0.000 0.985 237 G HN 0.718 nan 8.290 nan 0.000 0.504 238 P HA 0.445 nan 4.420 nan 0.000 0.276 238 P C -0.332 177.066 177.300 0.163 0.000 1.235 238 P CA -0.064 63.172 63.100 0.227 0.000 0.772 238 P CB 1.422 33.207 31.700 0.142 0.000 0.871 239 c N 3.749 122.370 118.600 0.035 0.000 2.322 239 c HA 0.425 4.996 4.570 0.000 0.000 0.324 239 c C 1.910 175.955 174.090 -0.076 0.000 1.284 239 c CA 0.156 56.347 56.329 -0.231 0.000 1.606 239 c CB 0.191 42.293 42.510 -0.680 0.000 2.251 239 c HN 0.769 nan 8.230 nan 0.000 0.502 240 T N 0.816 115.322 114.554 -0.079 0.000 3.051 240 T HA 0.088 4.438 4.350 0.000 0.000 0.255 240 T C 0.567 175.240 174.700 -0.046 0.000 1.085 240 T CA 0.499 62.579 62.100 -0.034 0.000 1.109 240 T CB -0.243 68.615 68.868 -0.017 0.000 0.921 240 T HN 0.625 nan 8.240 nan 0.000 0.488 241 N N 2.478 121.124 118.700 -0.090 0.000 2.955 241 N HA 0.345 5.085 4.740 0.000 0.000 0.242 241 N C -0.761 174.690 175.510 -0.098 0.000 1.123 241 N CA -0.379 52.621 53.050 -0.082 0.000 0.949 241 N CB 1.094 39.528 38.487 -0.089 0.000 1.214 241 N HN 0.440 nan 8.380 nan 0.000 0.504 242 V N 0.218 120.107 119.914 -0.040 0.000 2.715 242 V HA 0.894 5.014 4.120 0.000 0.000 0.310 242 V C 0.062 176.167 176.094 0.017 0.000 1.054 242 V CA -0.844 61.457 62.300 0.001 0.000 0.928 242 V CB 1.462 33.342 31.823 0.095 0.000 1.007 242 V HN 0.456 nan 8.190 nan 0.000 0.437 243 S N 1.568 117.289 115.700 0.034 0.000 2.595 243 S HA 0.713 5.183 4.470 0.000 0.000 0.281 243 S C -0.380 174.263 174.600 0.072 0.000 1.117 243 S CA -0.704 57.520 58.200 0.040 0.000 0.873 243 S CB 1.735 64.950 63.200 0.024 0.000 1.108 243 S HN 0.931 nan 8.310 nan 0.000 0.477 244 T N 1.815 116.407 114.554 0.064 0.000 2.882 244 T HA 0.649 4.999 4.350 0.000 0.000 0.287 244 T C 0.119 174.869 174.700 0.084 0.000 0.992 244 T CA -0.500 61.646 62.100 0.077 0.000 1.076 244 T CB 0.914 69.816 68.868 0.056 0.000 0.961 244 T HN 1.178 nan 8.240 nan 0.000 0.490 245 V N 1.462 121.441 119.914 0.108 0.000 2.914 245 V HA 0.494 4.614 4.120 0.000 0.000 0.314 245 V C 0.680 176.822 176.094 0.081 0.000 1.084 245 V CA -0.938 61.425 62.300 0.105 0.000 0.963 245 V CB 2.126 34.048 31.823 0.164 0.000 1.025 245 V HN 0.660 nan 8.190 nan 0.000 0.432 246 Q N 0.808 120.644 119.800 0.059 0.000 2.049 246 Q HA 0.102 4.442 4.340 0.000 0.000 0.198 246 Q C 0.488 176.507 176.000 0.032 0.000 0.971 246 Q CA 1.540 57.366 55.803 0.038 0.000 0.833 246 Q CB -0.021 28.729 28.738 0.021 0.000 0.896 246 Q HN 0.902 nan 8.270 nan 0.000 0.434 247 c N -0.102 118.518 118.600 0.033 0.000 3.154 247 c HA 0.480 5.050 4.570 0.000 0.000 0.312 247 c C 0.575 174.660 174.090 -0.009 0.000 1.349 247 c CA -1.029 55.306 56.329 0.010 0.000 1.518 247 c CB 1.304 43.822 42.510 0.013 0.000 1.934 247 c HN 0.500 nan 8.230 nan 0.000 0.462 248 T N -0.656 113.808 114.554 -0.150 0.000 2.766 248 T HA 0.275 4.625 4.350 0.000 0.000 0.295 248 T C 0.310 175.008 174.700 -0.003 0.000 1.024 248 T CA 0.009 61.899 62.100 -0.349 0.000 1.018 248 T CB 0.179 68.642 68.868 -0.675 0.000 1.002 248 T HN 0.893 nan 8.240 nan 0.000 0.532 249 H N -0.377 118.754 119.070 0.103 0.000 2.745 249 H HA 0.288 4.844 4.556 0.000 0.000 0.373 249 H C 0.738 176.003 175.328 -0.104 0.000 1.226 249 H CA -0.476 55.634 56.048 0.104 0.000 1.435 249 H CB -0.335 29.506 29.762 0.132 0.000 1.461 249 H HN 0.929 nan 8.280 nan 0.000 0.616 250 G N 1.257 109.908 108.800 -0.249 0.000 2.354 250 G HA2 0.388 4.348 3.960 0.000 0.000 0.266 250 G HA3 0.388 4.348 3.960 0.000 0.000 0.266 250 G C -0.188 174.505 174.900 -0.345 0.000 1.242 250 G CA -0.566 44.112 45.100 -0.704 0.000 0.923 250 G HN 0.616 nan 8.290 nan 0.000 0.476 251 I N 2.601 122.932 120.570 -0.399 0.000 2.362 251 I HA 0.290 4.460 4.170 0.000 0.000 0.289 251 I C 0.454 176.502 176.117 -0.115 0.000 0.994 251 I CA -0.696 60.492 61.300 -0.187 0.000 1.158 251 I CB 1.833 39.725 38.000 -0.179 0.000 1.315 251 I HN 0.331 nan 8.210 nan 0.000 0.451 252 R N 7.301 127.786 120.500 -0.025 0.000 2.267 252 R HA 0.245 4.585 4.340 0.000 0.000 0.319 252 R C -2.068 174.271 176.300 0.066 0.000 1.067 252 R CA -1.404 54.691 56.100 -0.009 0.000 0.936 252 R CB 0.570 30.870 30.300 0.001 0.000 1.006 252 R HN 0.333 nan 8.270 nan 0.000 0.452 253 P HA 0.040 nan 4.420 nan 0.000 0.220 253 P C -0.348 177.148 177.300 0.327 0.000 1.806 253 P CA -0.107 63.060 63.100 0.111 0.000 0.976 253 P CB 0.110 31.749 31.700 -0.102 0.000 1.952 254 V N 2.061 122.158 119.914 0.305 0.000 2.485 254 V HA -0.015 4.105 4.120 0.000 0.000 0.287 254 V C 0.950 177.163 176.094 0.198 0.000 1.022 254 V CA 0.008 62.443 62.300 0.225 0.000 1.067 254 V CB 0.984 32.882 31.823 0.125 0.000 0.967 254 V HN 0.098 nan 8.190 nan 0.000 0.479 255 V N 6.400 126.397 119.914 0.138 0.000 2.385 255 V HA 0.579 4.699 4.120 0.000 0.000 0.269 255 V C 0.317 176.306 176.094 -0.176 0.000 1.043 255 V CA 0.275 62.472 62.300 -0.172 0.000 0.906 255 V CB 1.000 32.523 31.823 -0.499 0.000 0.995 255 V HN 1.115 nan 8.190 nan 0.000 0.467 256 S N 3.334 118.965 115.700 -0.115 0.000 2.588 256 S HA 0.775 5.245 4.470 0.000 0.000 0.269 256 S C -0.584 174.115 174.600 0.165 0.000 1.157 256 S CA -0.400 57.815 58.200 0.024 0.000 0.824 256 S CB 2.139 65.395 63.200 0.094 0.000 1.126 256 S HN 0.924 nan 8.310 nan 0.000 0.464 257 S N 0.265 116.157 115.700 0.320 0.000 2.621 257 S HA 0.703 5.173 4.470 0.000 0.000 0.302 257 S C 0.458 175.252 174.600 0.323 0.000 1.093 257 S CA -0.013 58.359 58.200 0.287 0.000 1.017 257 S CB 1.245 64.631 63.200 0.311 0.000 1.077 257 S HN 1.067 nan 8.310 nan 0.000 0.517 258 Q N -0.958 118.962 119.800 0.201 0.000 2.540 258 Q HA -0.243 4.097 4.340 0.000 0.000 0.186 258 Q C -0.542 175.540 176.000 0.135 0.000 2.876 258 Q CA 1.918 57.819 55.803 0.163 0.000 0.213 258 Q CB -1.519 27.353 28.738 0.224 0.000 0.199 258 Q HN 0.787 nan 8.270 nan 0.000 0.403 259 L N 1.835 123.119 121.223 0.100 0.000 2.317 259 L HA 0.542 4.882 4.340 0.000 0.000 0.281 259 L C -0.148 176.754 176.870 0.054 0.000 1.024 259 L CA -0.592 54.249 54.840 0.002 0.000 0.810 259 L CB 1.088 42.960 42.059 -0.311 0.000 1.240 259 L HN 0.113 nan 8.230 nan 0.000 0.427 260 L N 4.519 125.770 121.223 0.047 0.000 2.276 260 L HA 0.517 4.857 4.340 0.000 0.000 0.286 260 L C -0.505 176.381 176.870 0.028 0.000 1.061 260 L CA -0.285 54.581 54.840 0.044 0.000 0.807 260 L CB 1.092 43.179 42.059 0.047 0.000 1.177 260 L HN 0.426 nan 8.230 nan 0.000 0.429 261 L N 3.829 125.068 121.223 0.026 0.000 2.346 261 L HA 0.498 4.838 4.340 0.000 0.000 0.274 261 L C 0.138 177.017 176.870 0.014 0.000 1.007 261 L CA -0.861 53.976 54.840 -0.004 0.000 0.818 261 L CB 1.567 43.600 42.059 -0.044 0.000 1.284 261 L HN 0.597 nan 8.230 nan 0.000 0.424 262 N N 0.703 119.403 118.700 0.001 0.000 2.725 262 N HA -0.152 4.588 4.740 0.000 0.000 0.249 262 N C 0.010 175.546 175.510 0.043 0.000 1.103 262 N CA 1.057 54.113 53.050 0.010 0.000 0.707 262 N CB -1.048 37.438 38.487 -0.001 0.000 1.043 262 N HN 0.985 nan 8.380 nan 0.000 0.553 263 G N -1.458 107.376 108.800 0.057 0.000 2.702 263 G HA2 0.630 4.590 3.960 0.000 0.000 0.254 263 G HA3 0.630 4.590 3.960 0.000 0.000 0.254 263 G C -0.282 174.665 174.900 0.080 0.000 1.380 263 G CA -0.213 44.943 45.100 0.093 0.000 1.042 263 G HN 0.142 nan 8.290 nan 0.000 0.557 264 S N -0.716 115.043 115.700 0.099 0.000 2.585 264 S HA 0.501 4.972 4.470 0.000 0.000 0.277 264 S C -0.097 174.527 174.600 0.039 0.000 1.241 264 S CA -0.391 57.839 58.200 0.049 0.000 1.041 264 S CB 1.193 64.399 63.200 0.011 0.000 0.987 264 S HN 0.359 nan 8.310 nan 0.000 0.512 265 L N 1.955 123.186 121.223 0.013 0.000 2.360 265 L HA 0.579 4.919 4.340 0.000 0.000 0.271 265 L C 0.665 177.537 176.870 0.004 0.000 1.057 265 L CA -0.910 53.934 54.840 0.005 0.000 0.803 265 L CB 0.769 42.825 42.059 -0.005 0.000 1.207 265 L HN 0.723 nan 8.230 nan 0.000 0.445 266 A N 0.693 123.511 122.820 -0.004 0.000 2.462 266 A HA 0.135 4.455 4.320 0.000 0.000 0.243 266 A C 0.970 178.548 177.584 -0.009 0.000 1.076 266 A CA -0.367 51.667 52.037 -0.005 0.000 0.773 266 A CB 0.140 19.124 19.000 -0.027 0.000 1.010 266 A HN 1.037 nan 8.150 nan 0.000 0.493 267 c N 0.406 119.004 118.600 -0.005 0.000 2.594 267 c HA 0.217 4.787 4.570 0.000 0.000 0.265 267 c C 1.198 175.280 174.090 -0.014 0.000 1.351 267 c CA 0.278 56.600 56.329 -0.011 0.000 1.744 267 c CB -1.481 41.022 42.510 -0.013 0.000 1.890 267 c HN 0.882 nan 8.230 nan 0.000 0.551 268 E N 0.983 121.174 120.200 -0.014 0.000 3.419 268 E HA 0.202 4.552 4.350 0.000 0.000 0.273 268 E C -0.185 176.400 176.600 -0.026 0.000 0.962 268 E CA -0.467 55.922 56.400 -0.018 0.000 1.015 268 E CB 0.191 29.883 29.700 -0.015 0.000 2.979 268 E HN 0.479 nan 8.360 nan 0.000 0.568 269 E N 1.155 121.338 120.200 -0.029 0.000 2.254 269 E HA 0.316 4.666 4.350 0.000 0.000 0.261 269 E C -0.611 175.961 176.600 -0.047 0.000 1.051 269 E CA -0.563 55.813 56.400 -0.040 0.000 0.902 269 E CB 1.763 31.438 29.700 -0.042 0.000 1.168 269 E HN -0.063 nan 8.360 nan 0.000 0.423 270 V N 1.783 121.661 119.914 -0.059 0.000 2.694 270 V HA -0.019 4.102 4.120 0.000 0.000 0.306 270 V C -0.017 176.040 176.094 -0.062 0.000 1.054 270 V CA 0.324 62.584 62.300 -0.066 0.000 1.161 270 V CB 0.495 32.267 31.823 -0.085 0.000 0.916 270 V HN 0.310 nan 8.190 nan 0.000 0.490 271 V N 6.333 126.209 119.914 -0.063 0.000 2.555 271 V HA 0.574 4.694 4.120 0.000 0.000 0.302 271 V C -0.147 175.923 176.094 -0.039 0.000 1.038 271 V CA -0.570 61.692 62.300 -0.065 0.000 0.887 271 V CB 1.765 33.525 31.823 -0.104 0.000 0.991 271 V HN 0.779 nan 8.190 nan 0.000 0.434 272 I N 2.184 122.764 120.570 0.016 0.000 2.530 272 I HA 0.851 5.021 4.170 0.000 0.000 0.297 272 I C -0.570 175.687 176.117 0.233 0.000 1.011 272 I CA -0.894 60.482 61.300 0.127 0.000 1.107 272 I CB 2.105 40.221 38.000 0.192 0.000 1.285 272 I HN 0.528 nan 8.210 nan 0.000 0.436 273 R N 3.284 123.911 120.500 0.211 0.000 2.621 273 R HA 0.732 5.073 4.340 0.000 0.000 0.284 273 R C -1.108 175.210 176.300 0.029 0.000 0.998 273 R CA -0.778 55.426 56.100 0.173 0.000 0.895 273 R CB 2.225 32.583 30.300 0.097 0.000 1.195 273 R HN 0.795 nan 8.270 nan 0.000 0.450 274 S N 0.632 116.107 115.700 -0.374 0.000 2.556 274 S HA 0.172 4.642 4.470 0.000 0.000 0.271 274 S C 0.078 174.147 174.600 -0.884 0.000 1.135 274 S CA -0.742 56.990 58.200 -0.781 0.000 0.858 274 S CB 2.201 64.586 63.200 -1.360 0.000 1.114 274 S HN 0.404 nan 8.310 nan 0.000 0.468 275 V N 2.607 121.598 119.914 -1.539 0.000 2.809 275 V HA 0.249 4.370 4.120 0.000 0.000 0.256 275 V C 0.203 175.938 176.094 -0.598 0.000 1.080 275 V CA 1.897 63.395 62.300 -1.337 0.000 1.102 275 V CB -0.596 30.395 31.823 -1.386 0.000 0.705 275 V HN 0.791 nan 8.190 nan 0.000 0.475 276 N N -1.254 117.128 118.700 -0.530 0.000 2.875 276 N HA 0.155 4.896 4.740 0.000 0.000 0.253 276 N C -0.146 175.257 175.510 -0.179 0.000 1.296 276 N CA -0.449 52.444 53.050 -0.261 0.000 0.816 276 N CB 0.081 38.457 38.487 -0.186 0.000 1.504 276 N HN 0.095 nan 8.380 nan 0.000 0.582 277 F N 0.716 120.632 119.950 -0.057 0.000 2.202 277 F HA -0.129 4.398 4.527 0.000 0.000 0.301 277 F C 2.143 178.043 175.800 0.167 0.000 1.082 277 F CA 1.419 59.444 58.000 0.041 0.000 1.313 277 F CB 0.238 39.156 39.000 -0.137 0.000 1.024 277 F HN 0.380 nan 8.300 nan 0.000 0.495 278 T N -1.892 112.810 114.554 0.246 0.000 3.035 278 T HA -0.144 4.206 4.350 0.000 0.000 0.268 278 T C 0.573 175.340 174.700 0.110 0.000 1.109 278 T CA 0.658 62.873 62.100 0.191 0.000 1.119 278 T CB -0.295 68.635 68.868 0.103 0.000 0.900 278 T HN -0.003 nan 8.240 nan 0.000 0.503 279 D N 2.437 122.870 120.400 0.054 0.000 2.365 279 D HA 0.078 4.718 4.640 0.000 0.000 0.237 279 D C 0.980 177.278 176.300 -0.005 0.000 1.190 279 D CA -0.476 53.522 54.000 -0.003 0.000 0.867 279 D CB 0.475 41.241 40.800 -0.057 0.000 1.050 279 D HN 0.132 nan 8.370 nan 0.000 0.491 280 N N 3.443 122.134 118.700 -0.016 0.000 2.453 280 N HA -0.155 4.585 4.740 0.000 0.000 0.183 280 N C 1.155 176.634 175.510 -0.051 0.000 1.041 280 N CA 0.884 53.907 53.050 -0.044 0.000 0.900 280 N CB -0.281 38.158 38.487 -0.079 0.000 0.961 280 N HN 0.279 nan 8.380 nan 0.000 0.443 281 A N -0.272 122.516 122.820 -0.053 0.000 2.178 281 A HA 0.072 4.392 4.320 0.000 0.000 0.211 281 A C 0.637 178.178 177.584 -0.071 0.000 1.157 281 A CA 0.174 52.177 52.037 -0.056 0.000 0.780 281 A CB -0.003 18.965 19.000 -0.052 0.000 0.828 281 A HN 0.019 nan 8.150 nan 0.000 0.476 282 K N 1.358 121.701 120.400 -0.096 0.000 2.172 282 K HA 0.337 4.657 4.320 0.000 0.000 0.276 282 K C -0.404 176.120 176.600 -0.127 0.000 1.013 282 K CA -0.101 56.092 56.287 -0.156 0.000 0.913 282 K CB 0.780 33.122 32.500 -0.264 0.000 1.055 282 K HN 0.107 nan 8.250 nan 0.000 0.461 283 T N 3.046 117.531 114.554 -0.116 0.000 2.916 283 T HA 0.211 4.561 4.350 0.000 0.000 0.303 283 T C 0.791 175.469 174.700 -0.037 0.000 1.025 283 T CA -0.063 62.016 62.100 -0.036 0.000 1.142 283 T CB 0.228 69.103 68.868 0.012 0.000 0.947 283 T HN 0.290 nan 8.240 nan 0.000 0.544 284 I N 3.799 124.403 120.570 0.057 0.000 2.321 284 I HA 0.346 4.516 4.170 0.000 0.000 0.291 284 I C 0.112 176.309 176.117 0.134 0.000 0.998 284 I CA -0.518 60.844 61.300 0.104 0.000 1.227 284 I CB 0.945 39.096 38.000 0.251 0.000 1.368 284 I HN 0.445 nan 8.210 nan 0.000 0.466 285 I N 7.148 127.808 120.570 0.150 0.000 2.312 285 I HA 0.243 4.413 4.170 0.000 0.000 0.291 285 I C -0.267 175.892 176.117 0.070 0.000 1.031 285 I CA -0.620 60.744 61.300 0.107 0.000 1.293 285 I CB 1.228 39.281 38.000 0.088 0.000 1.403 285 I HN 0.214 nan 8.210 nan 0.000 0.484 286 V N 6.590 126.538 119.914 0.056 0.000 2.427 286 V HA 0.270 4.390 4.120 0.000 0.000 0.286 286 V C 0.003 176.092 176.094 -0.009 0.000 1.034 286 V CA -0.576 61.739 62.300 0.026 0.000 0.893 286 V CB 1.460 33.302 31.823 0.032 0.000 0.982 286 V HN 0.719 nan 8.190 nan 0.000 0.452 287 Q N 4.375 124.149 119.800 -0.043 0.000 2.357 287 Q HA 0.541 4.882 4.340 0.000 0.000 0.266 287 Q C -1.111 174.861 176.000 -0.048 0.000 1.021 287 Q CA -0.572 55.200 55.803 -0.051 0.000 0.784 287 Q CB 1.370 30.048 28.738 -0.100 0.000 1.243 287 Q HN 0.720 nan 8.270 nan 0.000 0.465 288 L N 2.893 124.095 121.223 -0.036 0.000 2.464 288 L HA 0.178 4.518 4.340 0.000 0.000 0.264 288 L C 1.262 178.108 176.870 -0.039 0.000 1.199 288 L CA -0.377 54.433 54.840 -0.049 0.000 0.818 288 L CB 0.314 42.347 42.059 -0.043 0.000 1.102 288 L HN 0.752 nan 8.230 nan 0.000 0.473 289 N N -1.278 117.394 118.700 -0.047 0.000 2.205 289 N HA 0.028 4.768 4.740 0.000 0.000 0.201 289 N C -0.347 175.144 175.510 -0.032 0.000 1.128 289 N CA -0.164 52.864 53.050 -0.036 0.000 0.867 289 N CB 0.713 39.176 38.487 -0.039 0.000 0.996 289 N HN 0.525 nan 8.380 nan 0.000 0.503 290 T N 0.397 114.930 114.554 -0.035 0.000 3.109 290 T HA 0.318 4.668 4.350 0.000 0.000 0.311 290 T C -0.776 173.913 174.700 -0.018 0.000 1.011 290 T CA -0.769 61.315 62.100 -0.028 0.000 1.026 290 T CB 1.570 70.416 68.868 -0.035 0.000 1.047 290 T HN 0.269 nan 8.240 nan 0.000 0.448 291 S N 1.998 117.694 115.700 -0.007 0.000 2.592 291 S HA 0.635 5.105 4.470 0.000 0.000 0.271 291 S C -0.025 174.584 174.600 0.015 0.000 1.326 291 S CA -0.647 57.555 58.200 0.004 0.000 1.024 291 S CB 0.753 63.953 63.200 -0.001 0.000 0.921 291 S HN 0.487 nan 8.310 nan 0.000 0.527 292 V N 2.505 122.441 119.914 0.037 0.000 2.444 292 V HA 0.347 4.467 4.120 0.000 0.000 0.294 292 V C 0.167 176.265 176.094 0.007 0.000 1.022 292 V CA -0.741 61.592 62.300 0.056 0.000 0.850 292 V CB 1.381 33.307 31.823 0.173 0.000 0.992 292 V HN 0.961 nan 8.190 nan 0.000 0.426 293 E N 3.814 124.007 120.200 -0.012 0.000 2.360 293 E HA 0.346 4.696 4.350 0.000 0.000 0.269 293 E C -0.660 175.893 176.600 -0.079 0.000 1.022 293 E CA -0.029 56.344 56.400 -0.044 0.000 0.887 293 E CB 1.820 31.499 29.700 -0.035 0.000 0.990 293 E HN 0.552 nan 8.360 nan 0.000 0.426 294 I N 3.463 123.963 120.570 -0.116 0.000 2.439 294 I HA 0.197 4.367 4.170 0.000 0.000 0.285 294 I C -1.372 174.661 176.117 -0.139 0.000 1.021 294 I CA -0.807 60.402 61.300 -0.151 0.000 1.091 294 I CB 0.848 38.714 38.000 -0.224 0.000 1.242 294 I HN 0.352 nan 8.210 nan 0.000 0.439 295 N N 7.117 125.759 118.700 -0.096 0.000 2.425 295 N HA 0.419 5.159 4.740 0.000 0.000 0.268 295 N C -1.288 174.175 175.510 -0.079 0.000 0.991 295 N CA -0.290 52.711 53.050 -0.083 0.000 0.931 295 N CB 1.594 40.056 38.487 -0.043 0.000 1.130 295 N HN 0.455 nan 8.380 nan 0.000 0.493 296 c N 0.422 118.954 118.600 -0.113 0.000 2.493 296 c HA 0.754 5.324 4.570 0.000 0.000 0.326 296 c C 0.749 174.785 174.090 -0.090 0.000 1.200 296 c CA -0.662 55.609 56.329 -0.096 0.000 1.739 296 c CB 1.713 44.150 42.510 -0.122 0.000 2.300 296 c HN 0.681 nan 8.230 nan 0.000 0.500 297 T N -0.282 114.241 114.554 -0.053 0.000 2.900 297 T HA 0.540 4.890 4.350 0.000 0.000 0.295 297 T C 1.001 175.839 174.700 0.230 0.000 1.044 297 T CA 0.311 62.415 62.100 0.007 0.000 0.995 297 T CB 1.416 70.188 68.868 -0.161 0.000 1.072 297 T HN 0.906 nan 8.240 nan 0.000 0.473 298 G N 1.840 110.786 108.800 0.244 0.000 2.625 298 G HA2 0.354 4.314 3.960 0.000 0.000 0.214 298 G HA3 0.354 4.314 3.960 0.000 0.000 0.214 298 G C 0.758 175.681 174.900 0.038 0.000 1.132 298 G CA 0.515 45.703 45.100 0.145 0.000 0.782 298 G HN 1.042 nan 8.290 nan 0.000 0.538 330 H N -2.075 117.098 119.070 0.171 0.000 3.042 330 H HA 0.658 5.214 4.556 0.000 0.000 0.346 330 H C -1.625 173.803 175.328 0.165 0.000 1.294 330 H CA -0.804 55.337 56.048 0.154 0.000 1.141 330 H CB 1.315 31.133 29.762 0.094 0.000 1.872 330 H HN 0.041 nan 8.280 nan 0.000 0.541 331 c N 1.887 120.627 118.600 0.233 0.000 2.456 331 c HA 0.473 5.043 4.570 0.000 0.000 0.325 331 c C -0.223 173.943 174.090 0.126 0.000 1.217 331 c CA -0.580 55.825 56.329 0.126 0.000 1.687 331 c CB 0.843 43.422 42.510 0.114 0.000 2.270 331 c HN 0.676 nan 8.230 nan 0.000 0.499 332 N N 1.782 120.525 118.700 0.072 0.000 2.362 332 N HA 0.761 5.501 4.740 0.000 0.000 0.298 332 N C -1.140 174.343 175.510 -0.045 0.000 1.048 332 N CA -0.284 52.789 53.050 0.039 0.000 0.858 332 N CB 1.281 39.814 38.487 0.077 0.000 1.218 332 N HN 0.550 nan 8.380 nan 0.000 0.488 333 I N 0.701 121.224 120.570 -0.078 0.000 2.569 333 I HA 0.411 4.581 4.170 0.000 0.000 0.290 333 I C -0.165 175.918 176.117 -0.057 0.000 1.088 333 I CA -1.184 60.046 61.300 -0.115 0.000 1.047 333 I CB 2.048 39.885 38.000 -0.272 0.000 1.237 333 I HN 0.436 nan 8.210 nan 0.000 0.421 334 A N 5.678 128.490 122.820 -0.013 0.000 2.491 334 A HA 0.208 4.528 4.320 0.000 0.000 0.261 334 A C 1.337 178.955 177.584 0.057 0.000 1.101 334 A CA 0.028 52.076 52.037 0.019 0.000 0.772 334 A CB 0.161 19.176 19.000 0.025 0.000 1.043 334 A HN 0.956 nan 8.150 nan 0.000 0.501 335 R N 2.517 123.049 120.500 0.052 0.000 2.075 335 R HA -0.131 4.209 4.340 0.000 0.000 0.232 335 R C 2.101 178.469 176.300 0.114 0.000 1.126 335 R CA 1.626 57.780 56.100 0.089 0.000 0.963 335 R CB -0.213 30.121 30.300 0.056 0.000 0.858 335 R HN 0.831 nan 8.270 nan 0.000 0.435 336 A N 1.280 124.144 122.820 0.074 0.000 1.902 336 A HA -0.181 4.139 4.320 0.000 0.000 0.217 336 A C 1.963 179.583 177.584 0.060 0.000 1.181 336 A CA 1.601 53.675 52.037 0.061 0.000 0.623 336 A CB -0.299 18.724 19.000 0.039 0.000 0.818 336 A HN 0.326 nan 8.150 nan 0.000 0.443 337 K N -1.424 119.018 120.400 0.069 0.000 2.057 337 K HA -0.168 4.152 4.320 0.000 0.000 0.207 337 K C 2.006 178.655 176.600 0.082 0.000 1.049 337 K CA 1.407 57.730 56.287 0.060 0.000 0.931 337 K CB -0.281 32.260 32.500 0.067 0.000 0.714 337 K HN 0.780 nan 8.250 nan 0.000 0.440 338 W N 2.222 123.476 121.300 -0.076 0.000 2.358 338 W HA -0.203 4.457 4.660 0.000 0.000 0.303 338 W C 1.420 177.877 176.519 -0.102 0.000 1.208 338 W CA 1.436 58.711 57.345 -0.116 0.000 1.274 338 W CB -0.189 29.189 29.460 -0.137 0.000 1.138 338 W HN 0.151 nan 8.180 nan 0.000 0.515 339 N N 0.704 119.412 118.700 0.013 0.000 2.069 339 N HA -0.215 4.525 4.740 0.000 0.000 0.191 339 N C 1.256 176.698 175.510 -0.114 0.000 1.031 339 N CA 2.203 55.265 53.050 0.020 0.000 0.852 339 N CB -0.659 37.923 38.487 0.158 0.000 1.018 339 N HN 0.017 nan 8.380 nan 0.000 0.423 340 N N -0.516 118.126 118.700 -0.098 0.000 2.094 340 N HA -0.117 4.624 4.740 0.000 0.000 0.191 340 N C 1.565 176.904 175.510 -0.286 0.000 1.023 340 N CA 1.432 54.398 53.050 -0.139 0.000 0.857 340 N CB -0.909 37.532 38.487 -0.076 0.000 1.013 340 N HN 0.254 nan 8.380 nan 0.000 0.426 341 T N 1.583 115.914 114.554 -0.372 0.000 2.708 341 T HA -0.014 4.336 4.350 0.000 0.000 0.266 341 T C 2.066 176.341 174.700 -0.708 0.000 1.037 341 T CA 0.725 62.517 62.100 -0.513 0.000 1.146 341 T CB -0.330 68.164 68.868 -0.623 0.000 0.865 341 T HN 0.140 nan 8.240 nan 0.000 0.435 342 L N 0.776 121.431 121.223 -0.946 0.000 2.083 342 L HA -0.113 4.227 4.340 0.000 0.000 0.209 342 L C 2.750 178.916 176.870 -1.174 0.000 1.083 342 L CA 1.364 55.549 54.840 -1.092 0.000 0.752 342 L CB -0.514 40.946 42.059 -0.998 0.000 0.899 342 L HN 0.226 nan 8.230 nan 0.000 0.433 343 K N 0.220 119.897 120.400 -1.206 0.000 2.057 343 K HA -0.231 4.089 4.320 0.000 0.000 0.207 343 K C 2.091 178.411 176.600 -0.467 0.000 1.049 343 K CA 1.607 57.257 56.287 -1.062 0.000 0.931 343 K CB -0.006 32.169 32.500 -0.542 0.000 0.714 343 K HN 0.402 nan 8.250 nan 0.000 0.440 344 Q N 0.252 119.836 119.800 -0.360 0.000 2.119 344 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 344 Q C 2.207 178.095 176.000 -0.186 0.000 0.972 344 Q CA 1.464 57.143 55.803 -0.207 0.000 0.847 344 Q CB -0.058 28.567 28.738 -0.189 0.000 0.903 344 Q HN 0.380 nan 8.270 nan 0.000 0.433 345 I N 0.616 121.028 120.570 -0.263 0.000 2.202 345 I HA -0.258 3.912 4.170 0.000 0.000 0.242 345 I C 2.448 178.508 176.117 -0.094 0.000 1.091 345 I CA 0.963 62.158 61.300 -0.176 0.000 1.368 345 I CB -0.443 37.429 38.000 -0.213 0.000 1.058 345 I HN 0.151 nan 8.210 nan 0.000 0.410 346 A N -0.118 122.647 122.820 -0.092 0.000 1.933 346 A HA -0.247 4.073 4.320 0.000 0.000 0.218 346 A C 2.498 180.216 177.584 0.223 0.000 1.175 346 A CA 2.227 54.289 52.037 0.041 0.000 0.628 346 A CB -0.811 18.143 19.000 -0.077 0.000 0.814 346 A HN 0.411 nan 8.150 nan 0.000 0.444 347 S N -0.797 115.031 115.700 0.213 0.000 2.382 347 S HA -0.162 4.308 4.470 0.000 0.000 0.228 347 S C 2.056 176.624 174.600 -0.054 0.000 1.027 347 S CA 1.595 59.841 58.200 0.077 0.000 0.991 347 S CB -0.250 63.000 63.200 0.084 0.000 0.823 347 S HN 0.451 nan 8.310 nan 0.000 0.469 348 K N 0.996 121.361 120.400 -0.059 0.000 2.103 348 K HA 0.133 4.453 4.320 0.000 0.000 0.204 348 K C 2.058 178.596 176.600 -0.103 0.000 1.052 348 K CA 0.756 56.988 56.287 -0.091 0.000 0.945 348 K CB -0.683 31.766 32.500 -0.086 0.000 0.722 348 K HN 0.431 nan 8.250 nan 0.000 0.443 349 L N 0.903 122.080 121.223 -0.078 0.000 2.093 349 L HA -0.132 4.208 4.340 0.000 0.000 0.208 349 L C 2.597 179.524 176.870 0.095 0.000 1.085 349 L CA 1.205 56.028 54.840 -0.028 0.000 0.755 349 L CB -0.335 41.560 42.059 -0.274 0.000 0.904 349 L HN 0.205 nan 8.230 nan 0.000 0.435 350 R N 0.144 120.663 120.500 0.031 0.000 2.119 350 R HA -0.154 4.186 4.340 0.000 0.000 0.222 350 R C 1.950 178.211 176.300 -0.065 0.000 1.088 350 R CA 1.203 57.314 56.100 0.018 0.000 0.984 350 R CB -0.598 29.654 30.300 -0.081 0.000 0.884 350 R HN 0.305 nan 8.270 nan 0.000 0.447 351 E N 0.685 120.812 120.200 -0.122 0.000 2.171 351 E HA -0.298 4.052 4.350 0.000 0.000 0.197 351 E C 1.863 178.339 176.600 -0.207 0.000 0.997 351 E CA 1.719 58.028 56.400 -0.152 0.000 0.810 351 E CB 0.144 29.754 29.700 -0.150 0.000 0.738 351 E HN 0.438 nan 8.360 nan 0.000 0.467 352 Q N -0.893 118.736 119.800 -0.284 0.000 2.259 352 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 352 Q C 1.122 176.758 176.000 -0.605 0.000 0.938 352 Q CA 1.203 56.662 55.803 -0.573 0.000 0.872 352 Q CB -0.019 28.143 28.738 -0.960 0.000 0.971 352 Q HN 0.299 nan 8.270 nan 0.000 0.494 353 F N -0.792 119.089 119.950 -0.115 0.000 2.704 353 F HA 0.532 5.059 4.527 0.000 0.000 0.304 353 F C 0.535 176.316 175.800 -0.032 0.000 1.094 353 F CA 0.426 58.401 58.000 -0.041 0.000 1.275 353 F CB 1.653 40.683 39.000 0.051 0.000 1.073 353 F HN 0.104 nan 8.300 nan 0.000 0.586 354 G N 0.481 109.328 108.800 0.079 0.000 2.462 354 G HA2 -0.125 3.835 3.960 0.000 0.000 0.424 354 G HA3 -0.125 3.835 3.960 0.000 0.000 0.424 354 G C -0.449 174.449 174.900 -0.003 0.000 1.573 354 G CA -0.883 44.236 45.100 0.032 0.000 0.913 354 G HN 0.153 nan 8.290 nan 0.000 0.672 355 N N 0.253 118.926 118.700 -0.045 0.000 2.453 355 N HA -0.083 4.657 4.740 0.000 0.000 0.183 355 N C 1.475 176.944 175.510 -0.068 0.000 1.041 355 N CA 0.866 53.862 53.050 -0.089 0.000 0.900 355 N CB 0.084 38.516 38.487 -0.092 0.000 0.961 355 N HN 0.381 nan 8.380 nan 0.000 0.443 356 N N 0.282 118.971 118.700 -0.020 0.000 2.270 356 N HA 0.053 4.793 4.740 0.000 0.000 0.198 356 N C -0.539 174.993 175.510 0.036 0.000 1.117 356 N CA 0.337 53.390 53.050 0.004 0.000 0.845 356 N CB 0.418 38.909 38.487 0.007 0.000 0.980 356 N HN -0.000 nan 8.380 nan 0.000 0.486 357 K N 0.496 120.926 120.400 0.050 0.000 2.249 357 K HA 0.276 4.596 4.320 0.000 0.000 0.280 357 K C -0.203 176.487 176.600 0.151 0.000 1.033 357 K CA -0.019 56.322 56.287 0.090 0.000 0.946 357 K CB 0.558 33.125 32.500 0.112 0.000 1.005 357 K HN -0.098 nan 8.250 nan 0.000 0.469 358 T N 4.065 118.705 114.554 0.143 0.000 2.832 358 T HA 0.321 4.671 4.350 0.000 0.000 0.296 358 T C 0.106 174.918 174.700 0.186 0.000 0.968 358 T CA -0.391 61.821 62.100 0.186 0.000 1.107 358 T CB 0.296 69.232 68.868 0.113 0.000 0.916 358 T HN 0.190 nan 8.240 nan 0.000 0.517 359 I N 4.730 125.454 120.570 0.256 0.000 2.339 359 I HA 0.417 4.587 4.170 0.000 0.000 0.290 359 I C 0.012 176.184 176.117 0.092 0.000 0.994 359 I CA -0.647 60.761 61.300 0.180 0.000 1.191 359 I CB 0.911 39.016 38.000 0.176 0.000 1.343 359 I HN 0.562 nan 8.210 nan 0.000 0.458 360 I N 6.383 126.954 120.570 0.001 0.000 2.406 360 I HA 0.377 4.547 4.170 0.000 0.000 0.290 360 I C -0.755 175.319 176.117 -0.071 0.000 0.999 360 I CA -0.542 60.772 61.300 0.024 0.000 1.124 360 I CB 1.543 39.569 38.000 0.043 0.000 1.289 360 I HN 0.232 nan 8.210 nan 0.000 0.441 361 F N 5.380 125.538 119.950 0.348 0.000 2.420 361 F HA 0.554 5.081 4.527 0.000 0.000 0.342 361 F C 0.352 176.334 175.800 0.303 0.000 1.113 361 F CA -0.523 57.702 58.000 0.375 0.000 1.059 361 F CB 1.218 40.506 39.000 0.480 0.000 1.128 361 F HN 0.260 nan 8.300 nan 0.000 0.475 362 K N 1.649 122.293 120.400 0.406 0.000 2.400 362 K HA 0.354 4.674 4.320 0.000 0.000 0.246 362 K C -0.856 175.906 176.600 0.270 0.000 0.995 362 K CA -1.255 55.202 56.287 0.282 0.000 0.840 362 K CB 2.350 34.941 32.500 0.152 0.000 1.293 362 K HN 0.688 nan 8.250 nan 0.000 0.445 363 Q N 0.221 120.154 119.800 0.223 0.000 2.454 363 Q HA 0.125 4.465 4.340 0.000 0.000 0.247 363 Q C -0.072 175.985 176.000 0.095 0.000 1.028 363 Q CA -0.327 55.589 55.803 0.187 0.000 0.910 363 Q CB 0.734 29.575 28.738 0.171 0.000 1.276 363 Q HN 0.413 nan 8.270 nan 0.000 0.489 364 S N 0.571 116.309 115.700 0.064 0.000 2.593 364 S HA -0.068 4.402 4.470 0.000 0.000 0.300 364 S C 0.939 175.562 174.600 0.040 0.000 1.267 364 S CA 0.145 58.365 58.200 0.033 0.000 1.065 364 S CB 0.182 63.408 63.200 0.043 0.000 0.807 364 S HN 0.735 nan 8.310 nan 0.000 0.499 365 S N 3.643 119.355 115.700 0.021 0.000 2.522 365 S HA 0.425 4.895 4.470 0.000 0.000 0.227 365 S C 1.059 175.668 174.600 0.016 0.000 0.986 365 S CA 0.206 58.416 58.200 0.016 0.000 0.929 365 S CB -0.675 62.525 63.200 0.000 0.000 0.769 365 S HN 1.653 nan 8.310 nan 0.000 0.529 366 G N -1.342 107.469 108.800 0.019 0.000 2.361 366 G HA2 0.521 4.481 3.960 0.000 0.000 0.331 366 G HA3 0.521 4.481 3.960 0.000 0.000 0.331 366 G C -0.196 174.710 174.900 0.010 0.000 1.324 366 G CA -0.376 44.734 45.100 0.017 0.000 0.984 366 G HN 1.609 nan 8.290 nan 0.000 0.586 367 G N -0.783 108.021 108.800 0.006 0.000 2.306 367 G HA2 0.416 4.376 3.960 0.000 0.000 0.262 367 G HA3 0.416 4.376 3.960 0.000 0.000 0.262 367 G C -1.020 173.877 174.900 -0.005 0.000 1.263 367 G CA 0.301 45.399 45.100 -0.003 0.000 1.088 367 G HN 1.203 nan 8.290 nan 0.000 0.489 368 D N 1.506 121.895 120.400 -0.019 0.000 2.399 368 D HA 0.370 5.010 4.640 0.000 0.000 0.241 368 D C -1.099 175.193 176.300 -0.013 0.000 1.133 368 D CA -0.917 53.064 54.000 -0.032 0.000 0.890 368 D CB 1.064 41.824 40.800 -0.066 0.000 1.201 368 D HN 0.029 nan 8.370 nan 0.000 0.432 369 P HA -0.147 nan 4.420 nan 0.000 0.216 369 P C 0.721 178.106 177.300 0.142 0.000 1.150 369 P CA 1.274 64.434 63.100 0.100 0.000 0.843 369 P CB 0.316 32.060 31.700 0.072 0.000 0.787 370 E N -1.577 118.575 120.200 -0.080 0.000 2.338 370 E HA -0.097 4.253 4.350 0.000 0.000 0.197 370 E C 1.617 178.123 176.600 -0.155 0.000 1.007 370 E CA 0.697 56.813 56.400 -0.473 0.000 0.849 370 E CB -0.568 28.473 29.700 -1.098 0.000 0.774 370 E HN 0.205 nan 8.360 nan 0.000 0.506 371 I N -0.806 119.731 120.570 -0.054 0.000 2.927 371 I HA -0.059 4.111 4.170 0.000 0.000 0.268 371 I C 1.800 177.955 176.117 0.064 0.000 1.153 371 I CA 0.430 61.738 61.300 0.013 0.000 1.459 371 I CB -0.338 37.657 38.000 -0.009 0.000 1.149 371 I HN -0.050 nan 8.210 nan 0.000 0.443 372 V N 0.497 120.456 119.914 0.076 0.000 2.719 372 V HA -0.052 4.069 4.120 0.000 0.000 0.252 372 V C 1.252 177.439 176.094 0.154 0.000 1.065 372 V CA 1.366 63.724 62.300 0.097 0.000 1.086 372 V CB -0.880 30.993 31.823 0.084 0.000 0.700 372 V HN 0.540 nan 8.190 nan 0.000 0.467 373 T N -2.501 112.174 114.554 0.202 0.000 2.948 373 T HA 0.418 4.768 4.350 0.000 0.000 0.285 373 T C -0.297 174.597 174.700 0.324 0.000 1.019 373 T CA -0.546 61.718 62.100 0.272 0.000 1.013 373 T CB 1.477 70.541 68.868 0.326 0.000 1.117 373 T HN 0.301 nan 8.240 nan 0.000 0.533 374 H N 0.295 119.531 119.070 0.276 0.000 2.944 374 H HA 0.375 4.931 4.556 0.000 0.000 0.278 374 H C -1.314 174.268 175.328 0.423 0.000 1.083 374 H CA -1.158 55.076 56.048 0.310 0.000 1.479 374 H CB -0.181 29.738 29.762 0.262 0.000 1.486 374 H HN 0.689 nan 8.280 nan 0.000 0.493 375 W N 8.590 129.845 121.300 -0.076 0.000 2.587 375 W HA 0.480 5.140 4.660 0.000 0.000 0.324 375 W C -1.951 174.519 176.519 -0.081 0.000 1.040 375 W CA -1.052 56.145 57.345 -0.247 0.000 1.222 375 W CB 0.548 29.819 29.460 -0.315 0.000 1.381 375 W HN 0.531 nan 8.180 nan 0.000 0.483 376 F N 3.351 122.805 119.950 -0.826 0.000 2.817 376 F HA 0.526 5.053 4.527 0.000 0.000 0.317 376 F C -1.262 174.179 175.800 -0.598 0.000 1.168 376 F CA -1.559 56.010 58.000 -0.718 0.000 0.911 376 F CB 0.725 39.434 39.000 -0.486 0.000 1.337 376 F HN 0.423 nan 8.300 nan 0.000 0.464 377 N N 0.711 119.215 118.700 -0.326 0.000 2.314 377 N HA 0.602 5.343 4.740 0.000 0.000 0.304 377 N C -1.856 173.589 175.510 -0.108 0.000 1.073 377 N CA -0.420 52.401 53.050 -0.381 0.000 0.822 377 N CB 2.094 40.221 38.487 -0.601 0.000 1.280 377 N HN 1.072 nan 8.380 nan 0.000 0.489 378 c N 0.608 119.140 118.600 -0.112 0.000 2.701 378 c HA 0.675 5.245 4.570 0.000 0.000 0.336 378 c C 1.175 175.281 174.090 0.027 0.000 1.123 378 c CA 0.707 56.996 56.329 -0.068 0.000 1.326 378 c CB -0.085 42.243 42.510 -0.302 0.000 1.833 378 c HN 1.123 nan 8.230 nan 0.000 0.473 379 G N 3.362 112.164 108.800 0.003 0.000 2.212 379 G HA2 0.148 4.108 3.960 0.000 0.000 0.267 379 G HA3 0.148 4.108 3.960 0.000 0.000 0.267 379 G C 1.482 176.372 174.900 -0.017 0.000 1.002 379 G CA 1.540 46.649 45.100 0.014 0.000 0.729 379 G HN 2.948 nan 8.290 nan 0.000 0.517 380 G N -1.928 106.826 108.800 -0.076 0.000 2.176 380 G HA2 -0.195 3.766 3.960 0.000 0.000 0.253 380 G HA3 -0.195 3.766 3.960 0.000 0.000 0.253 380 G C 0.038 174.719 174.900 -0.365 0.000 0.979 380 G CA 0.870 45.845 45.100 -0.209 0.000 0.641 380 G HN 0.952 nan 8.290 nan 0.000 0.530 381 E N -0.546 119.500 120.200 -0.257 0.000 2.212 381 E HA 0.638 4.988 4.350 0.000 0.000 0.270 381 E C -0.589 175.804 176.600 -0.344 0.000 0.956 381 E CA -0.854 55.402 56.400 -0.239 0.000 0.825 381 E CB 0.921 30.571 29.700 -0.084 0.000 1.167 381 E HN 0.130 nan 8.360 nan 0.000 0.400 382 F N 1.540 121.436 119.950 -0.089 0.000 2.391 382 F HA 0.295 4.822 4.527 0.000 0.000 0.359 382 F C 0.093 175.861 175.800 -0.052 0.000 1.122 382 F CA -0.519 57.443 58.000 -0.064 0.000 1.120 382 F CB 0.380 39.493 39.000 0.189 0.000 1.142 382 F HN 0.248 nan 8.300 nan 0.000 0.483 383 F N 2.759 122.436 119.950 -0.455 0.000 2.399 383 F HA 0.412 4.939 4.527 0.000 0.000 0.334 383 F C -0.656 174.951 175.800 -0.323 0.000 1.097 383 F CA -1.034 56.681 58.000 -0.475 0.000 1.076 383 F CB 0.897 39.144 39.000 -1.255 0.000 1.162 383 F HN 0.250 nan 8.300 nan 0.000 0.495 384 Y N 2.082 122.440 120.300 0.097 0.000 2.426 384 Y HA 0.385 4.935 4.550 0.000 0.000 0.325 384 Y C -0.356 175.666 175.900 0.204 0.000 0.989 384 Y CA -0.962 57.261 58.100 0.205 0.000 1.284 384 Y CB 1.434 40.001 38.460 0.177 0.000 1.104 384 Y HN 0.497 nan 8.280 nan 0.000 0.481 385 c N 4.235 123.052 118.600 0.362 0.000 2.351 385 c HA 0.369 4.939 4.570 0.000 0.000 0.326 385 c C 0.243 174.521 174.090 0.314 0.000 1.272 385 c CA -0.919 55.621 56.329 0.353 0.000 1.650 385 c CB 0.108 42.870 42.510 0.419 0.000 2.257 385 c HN 0.810 nan 8.230 nan 0.000 0.505 386 N N 2.109 120.956 118.700 0.246 0.000 2.427 386 N HA -0.019 4.721 4.740 0.000 0.000 0.269 386 N C 0.879 176.507 175.510 0.197 0.000 1.235 386 N CA 0.420 53.594 53.050 0.207 0.000 0.934 386 N CB 0.950 39.532 38.487 0.158 0.000 1.121 386 N HN 0.837 nan 8.380 nan 0.000 0.480 387 S N 1.311 117.152 115.700 0.236 0.000 2.572 387 S HA 0.028 4.498 4.470 0.000 0.000 0.228 387 S C 1.405 176.171 174.600 0.276 0.000 0.963 387 S CA -0.286 58.065 58.200 0.251 0.000 0.939 387 S CB 0.025 63.470 63.200 0.408 0.000 0.804 387 S HN 0.467 nan 8.310 nan 0.000 0.480 388 T N 3.128 117.812 114.554 0.216 0.000 2.699 388 T HA -0.190 4.160 4.350 0.000 0.000 0.268 388 T C 1.738 176.534 174.700 0.159 0.000 1.036 388 T CA 1.883 64.107 62.100 0.207 0.000 1.147 388 T CB -0.372 68.585 68.868 0.148 0.000 0.862 388 T HN 0.581 nan 8.240 nan 0.000 0.446 389 Q N 0.017 119.864 119.800 0.078 0.000 2.364 389 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 389 Q C 2.132 178.107 176.000 -0.042 0.000 0.970 389 Q CA 0.722 56.539 55.803 0.024 0.000 0.888 389 Q CB -0.199 28.534 28.738 -0.009 0.000 0.951 389 Q HN 0.498 nan 8.270 nan 0.000 0.469 390 L N -1.147 119.974 121.223 -0.170 0.000 2.375 390 L HA 0.052 4.392 4.340 0.000 0.000 0.215 390 L C 0.142 176.753 176.870 -0.432 0.000 1.108 390 L CA 0.376 54.931 54.840 -0.474 0.000 0.830 390 L CB 0.353 41.791 42.059 -1.035 0.000 0.959 390 L HN 0.118 nan 8.230 nan 0.000 0.457 391 F N -0.112 119.982 119.950 0.241 0.000 2.531 391 F HA 0.317 4.844 4.527 0.000 0.000 0.333 391 F C 0.089 176.054 175.800 0.274 0.000 1.292 391 F CA -0.577 57.598 58.000 0.292 0.000 1.184 391 F CB 0.433 39.602 39.000 0.282 0.000 1.426 391 F HN -0.130 nan 8.300 nan 0.000 0.559 392 N N 1.752 120.667 118.700 0.359 0.000 2.679 392 N HA 0.165 4.905 4.740 0.000 0.000 0.240 392 N C -1.340 174.299 175.510 0.214 0.000 1.537 392 N CA -0.062 53.144 53.050 0.258 0.000 0.793 392 N CB 0.630 39.221 38.487 0.173 0.000 1.391 392 N HN 0.313 nan 8.380 nan 0.000 0.524 393 S N -1.138 114.742 115.700 0.300 0.000 2.596 393 S HA 0.727 5.198 4.470 0.000 0.000 0.270 393 S C -1.017 173.676 174.600 0.155 0.000 1.155 393 S CA -0.593 57.705 58.200 0.163 0.000 0.827 393 S CB 1.926 65.234 63.200 0.180 0.000 1.130 393 S HN -0.015 nan 8.310 nan 0.000 0.467 394 T N 1.640 116.089 114.554 -0.176 0.000 2.848 394 T HA 0.617 4.967 4.350 0.000 0.000 0.285 394 T C -1.673 172.763 174.700 -0.440 0.000 0.995 394 T CA -0.232 61.786 62.100 -0.137 0.000 0.970 394 T CB 0.522 69.333 68.868 -0.095 0.000 0.976 394 T HN 0.623 nan 8.240 nan 0.000 0.441 395 W N 1.592 122.841 121.300 -0.085 0.000 2.819 395 W HA 0.587 5.247 4.660 0.000 0.000 0.337 395 W C -0.292 176.077 176.519 -0.249 0.000 1.077 395 W CA -1.319 55.828 57.345 -0.330 0.000 1.226 395 W CB 0.489 29.652 29.460 -0.496 0.000 1.419 395 W HN 0.791 nan 8.180 nan 0.000 0.502 396 F N 0.969 121.069 119.950 0.250 0.000 3.093 396 F HA -0.430 4.097 4.527 0.000 0.000 0.287 396 F C 1.346 177.193 175.800 0.079 0.000 0.882 396 F CA 0.551 58.637 58.000 0.143 0.000 1.063 396 F CB -1.561 37.522 39.000 0.137 0.000 1.097 396 F HN 0.476 nan 8.300 nan 0.000 0.604 397 N N 0.370 119.139 118.700 0.114 0.000 2.158 397 N HA 0.013 4.753 4.740 0.000 0.000 0.190 397 N C 1.259 176.801 175.510 0.055 0.000 1.060 397 N CA 1.366 54.454 53.050 0.063 0.000 0.872 397 N CB -0.030 38.452 38.487 -0.009 0.000 1.055 397 N HN 0.285 nan 8.380 nan 0.000 0.452 411 S N 0.556 116.257 115.700 0.001 0.000 2.694 411 S HA 0.096 4.566 4.470 0.000 0.000 0.225 411 S C 1.930 176.535 174.600 0.009 0.000 1.012 411 S CA 0.726 58.930 58.200 0.006 0.000 0.896 411 S CB 0.061 63.265 63.200 0.007 0.000 0.838 411 S HN 0.427 nan 8.310 nan 0.000 0.604 412 D N 1.922 122.327 120.400 0.008 0.000 2.191 412 D HA -0.097 4.543 4.640 0.000 0.000 0.190 412 D C 0.484 176.790 176.300 0.010 0.000 1.007 412 D CA 1.428 55.435 54.000 0.011 0.000 0.865 412 D CB -0.396 40.408 40.800 0.008 0.000 0.929 412 D HN 0.315 nan 8.370 nan 0.000 0.447 413 T N 0.393 114.949 114.554 0.003 0.000 2.829 413 T HA 0.545 4.895 4.350 0.000 0.000 0.280 413 T C 0.355 175.048 174.700 -0.013 0.000 0.999 413 T CA -0.632 61.466 62.100 -0.003 0.000 0.983 413 T CB 1.926 70.793 68.868 -0.002 0.000 0.968 413 T HN -0.107 nan 8.240 nan 0.000 0.446 414 I N 2.913 123.465 120.570 -0.029 0.000 2.325 414 I HA 0.260 4.430 4.170 0.000 0.000 0.291 414 I C 0.294 176.387 176.117 -0.041 0.000 1.019 414 I CA -0.397 60.874 61.300 -0.049 0.000 1.302 414 I CB 0.952 38.889 38.000 -0.106 0.000 1.401 414 I HN 0.501 nan 8.210 nan 0.000 0.485 415 T N 7.696 122.238 114.554 -0.020 0.000 2.788 415 T HA 0.475 4.825 4.350 0.000 0.000 0.296 415 T C -0.054 174.667 174.700 0.034 0.000 1.009 415 T CA -0.493 61.613 62.100 0.011 0.000 0.949 415 T CB 0.519 69.367 68.868 -0.035 0.000 0.946 415 T HN 0.285 nan 8.240 nan 0.000 0.453 416 L N 6.268 127.533 121.223 0.070 0.000 2.276 416 L HA 0.405 4.745 4.340 0.000 0.000 0.286 416 L C -1.986 174.984 176.870 0.166 0.000 1.061 416 L CA -2.338 52.562 54.840 0.099 0.000 0.807 416 L CB 0.656 42.774 42.059 0.098 0.000 1.177 416 L HN 0.288 nan 8.230 nan 0.000 0.429 417 P HA 0.162 nan 4.420 nan 0.000 0.276 417 P C -0.882 176.535 177.300 0.195 0.000 1.230 417 P CA -0.347 62.851 63.100 0.163 0.000 0.776 417 P CB 1.151 32.920 31.700 0.115 0.000 0.888 418 c N 3.238 121.964 118.600 0.210 0.000 2.848 418 c HA 0.693 5.263 4.570 0.000 0.000 0.317 418 c C 0.260 174.430 174.090 0.134 0.000 1.260 418 c CA -0.468 55.996 56.329 0.225 0.000 1.656 418 c CB 1.943 44.645 42.510 0.321 0.000 2.174 418 c HN 0.608 nan 8.230 nan 0.000 0.479 419 R N 0.820 121.389 120.500 0.115 0.000 2.574 419 R HA 0.675 5.016 4.340 0.000 0.000 0.288 419 R C -1.566 174.703 176.300 -0.051 0.000 1.004 419 R CA -0.323 55.789 56.100 0.019 0.000 0.895 419 R CB 0.988 31.305 30.300 0.028 0.000 1.191 419 R HN 0.731 nan 8.270 nan 0.000 0.444 420 I N 4.180 124.629 120.570 -0.203 0.000 2.365 420 I HA 0.293 4.463 4.170 0.000 0.000 0.291 420 I C -0.057 176.010 176.117 -0.082 0.000 1.004 420 I CA -0.294 60.850 61.300 -0.260 0.000 1.311 420 I CB 1.381 39.122 38.000 -0.432 0.000 1.401 420 I HN 0.429 nan 8.210 nan 0.000 0.491 421 K N 4.823 125.248 120.400 0.041 0.000 2.281 421 K HA 0.447 4.767 4.320 0.000 0.000 0.242 421 K C -0.328 176.339 176.600 0.110 0.000 0.971 421 K CA -0.727 55.555 56.287 -0.008 0.000 0.834 421 K CB 2.010 34.359 32.500 -0.251 0.000 1.181 421 K HN 0.347 nan 8.250 nan 0.000 0.435 422 Q N 0.150 119.994 119.800 0.073 0.000 2.402 422 Q HA 0.295 4.635 4.340 0.000 0.000 0.231 422 Q C -0.138 175.955 176.000 0.155 0.000 0.888 422 Q CA 0.481 56.374 55.803 0.151 0.000 0.938 422 Q CB 0.699 29.498 28.738 0.102 0.000 1.086 422 Q HN 0.445 nan 8.270 nan 0.000 0.543 423 I N 2.021 122.624 120.570 0.056 0.000 2.328 423 I HA 0.286 4.456 4.170 0.000 0.000 0.287 423 I C -0.860 175.261 176.117 0.007 0.000 1.012 423 I CA -0.613 60.703 61.300 0.027 0.000 1.195 423 I CB 0.975 38.965 38.000 -0.017 0.000 1.350 423 I HN -0.012 nan 8.210 nan 0.000 0.464 424 I N 5.305 125.895 120.570 0.032 0.000 2.509 424 I HA 0.330 4.500 4.170 0.000 0.000 0.293 424 I C -0.091 176.014 176.117 -0.019 0.000 1.020 424 I CA -0.819 60.492 61.300 0.018 0.000 1.088 424 I CB 1.595 39.547 38.000 -0.079 0.000 1.267 424 I HN 0.478 nan 8.210 nan 0.000 0.430 425 N N 5.936 124.594 118.700 -0.069 0.000 2.497 425 N HA 0.317 5.057 4.740 0.000 0.000 0.271 425 N C -0.201 175.265 175.510 -0.074 0.000 1.142 425 N CA -0.215 52.783 53.050 -0.087 0.000 0.965 425 N CB 1.239 39.653 38.487 -0.121 0.000 1.077 425 N HN 0.495 nan 8.380 nan 0.000 0.462 426 M N 2.151 121.727 119.600 -0.040 0.000 2.219 426 M HA 0.059 4.539 4.480 0.000 0.000 0.353 426 M C 1.539 177.830 176.300 -0.016 0.000 1.304 426 M CA -0.216 55.062 55.300 -0.036 0.000 1.115 426 M CB 0.891 33.434 32.600 -0.094 0.000 1.664 426 M HN 0.698 nan 8.290 nan 0.000 0.459 427 W N 2.042 123.345 121.300 0.006 0.000 2.576 427 W HA -0.018 4.643 4.660 0.000 0.000 0.270 427 W C 0.699 177.233 176.519 0.025 0.000 1.255 427 W CA 0.374 57.723 57.345 0.008 0.000 1.314 427 W CB -0.536 28.971 29.460 0.079 0.000 1.101 427 W HN 0.616 nan 8.180 nan 0.000 0.595 428 Q N 1.918 121.234 119.800 -0.807 0.000 2.172 428 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 428 Q C 0.594 176.441 176.000 -0.255 0.000 0.964 428 Q CA 1.760 57.078 55.803 -0.808 0.000 0.855 428 Q CB -0.093 28.062 28.738 -0.972 0.000 0.918 428 Q HN 0.442 nan 8.270 nan 0.000 0.444 429 K N -2.659 117.636 120.400 -0.174 0.000 2.672 429 K HA 0.379 4.699 4.320 0.000 0.000 0.295 429 K C -1.198 175.368 176.600 -0.057 0.000 1.042 429 K CA -0.872 55.371 56.287 -0.072 0.000 0.869 429 K CB 0.910 33.365 32.500 -0.075 0.000 1.541 429 K HN -0.247 nan 8.250 nan 0.000 0.396 430 V N 1.046 120.941 119.914 -0.032 0.000 2.458 430 V HA 0.462 4.582 4.120 0.000 0.000 0.287 430 V C 0.666 176.736 176.094 -0.040 0.000 1.009 430 V CA 1.500 63.782 62.300 -0.030 0.000 1.091 430 V CB -0.264 31.547 31.823 -0.020 0.000 0.960 430 V HN 0.943 nan 8.190 nan 0.000 0.476 431 G N 5.180 113.954 108.800 -0.044 0.000 2.315 431 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 431 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 431 G C -1.641 173.233 174.900 -0.043 0.000 1.300 431 G CA -0.951 44.123 45.100 -0.043 0.000 0.843 431 G HN 0.508 nan 8.290 nan 0.000 0.527 432 K N -0.674 119.702 120.400 -0.040 0.000 2.375 432 K HA 0.795 5.115 4.320 0.000 0.000 0.249 432 K C -0.554 176.023 176.600 -0.037 0.000 0.942 432 K CA -0.581 55.685 56.287 -0.035 0.000 0.806 432 K CB 2.608 35.087 32.500 -0.035 0.000 1.227 432 K HN 0.941 nan 8.250 nan 0.000 0.430 433 A N 2.467 125.275 122.820 -0.021 0.000 2.386 433 A HA 0.694 5.014 4.320 0.000 0.000 0.311 433 A C -1.281 176.268 177.584 -0.058 0.000 1.068 433 A CA -0.717 51.281 52.037 -0.065 0.000 0.743 433 A CB 1.321 20.300 19.000 -0.034 0.000 1.258 433 A HN 0.765 nan 8.150 nan 0.000 0.429 434 M N 2.283 121.787 119.600 -0.161 0.000 2.243 434 M HA 0.636 5.116 4.480 0.000 0.000 0.324 434 M C -1.930 174.243 176.300 -0.212 0.000 1.031 434 M CA -0.380 54.872 55.300 -0.081 0.000 0.949 434 M CB 1.040 33.610 32.600 -0.050 0.000 1.615 434 M HN 0.745 nan 8.290 nan 0.000 0.430 435 Y N 1.826 122.157 120.300 0.051 0.000 2.602 435 Y HA 0.751 5.301 4.550 0.000 0.000 0.330 435 Y C 0.419 176.353 175.900 0.056 0.000 1.114 435 Y CA -0.743 57.404 58.100 0.079 0.000 1.182 435 Y CB 1.480 40.036 38.460 0.161 0.000 1.305 435 Y HN 0.734 nan 8.280 nan 0.000 0.502 436 A N 1.944 124.890 122.820 0.211 0.000 2.304 436 A HA 0.574 4.894 4.320 0.000 0.000 0.271 436 A C -2.506 175.148 177.584 0.117 0.000 1.091 436 A CA -1.559 50.550 52.037 0.120 0.000 0.812 436 A CB -0.407 18.644 19.000 0.084 0.000 1.056 436 A HN 0.483 nan 8.150 nan 0.000 0.489 437 P HA 0.241 nan 4.420 nan 0.000 0.270 437 P C -2.470 174.852 177.300 0.037 0.000 1.227 437 P CA -0.739 62.388 63.100 0.046 0.000 0.788 437 P CB -0.437 31.279 31.700 0.026 0.000 0.926 438 P HA 0.095 nan 4.420 nan 0.000 0.269 438 P C 0.410 177.717 177.300 0.012 0.000 1.215 438 P CA 0.228 63.333 63.100 0.007 0.000 0.780 438 P CB 0.161 31.852 31.700 -0.016 0.000 0.898 439 I N -2.269 118.309 120.570 0.014 0.000 4.187 439 I HA 0.239 4.409 4.170 0.000 0.000 0.326 439 I C 0.577 176.702 176.117 0.012 0.000 1.302 439 I CA 0.104 61.412 61.300 0.014 0.000 1.196 439 I CB 0.315 38.325 38.000 0.016 0.000 1.095 439 I HN 0.123 nan 8.210 nan 0.000 0.411 440 S N 1.526 117.233 115.700 0.013 0.000 2.480 440 S HA 0.593 5.063 4.470 0.000 0.000 0.286 440 S C 0.960 175.570 174.600 0.016 0.000 1.180 440 S CA -0.215 57.994 58.200 0.015 0.000 1.075 440 S CB 1.388 64.599 63.200 0.019 0.000 0.996 440 S HN 0.406 nan 8.310 nan 0.000 0.487 441 G N 2.678 111.488 108.800 0.016 0.000 3.233 441 G HA2 0.194 4.154 3.960 0.000 0.000 0.227 441 G HA3 0.194 4.154 3.960 0.000 0.000 0.227 441 G C 0.269 175.183 174.900 0.023 0.000 1.175 441 G CA -0.151 44.959 45.100 0.018 0.000 0.781 441 G HN 0.694 nan 8.290 nan 0.000 0.542 442 Q N 0.847 120.662 119.800 0.026 0.000 3.048 442 Q HA 0.243 4.583 4.340 0.000 0.000 0.337 442 Q C -0.711 175.310 176.000 0.035 0.000 0.845 442 Q CA -0.357 55.463 55.803 0.028 0.000 0.942 442 Q CB 1.050 29.799 28.738 0.020 0.000 1.454 442 Q HN 0.222 nan 8.270 nan 0.000 0.392 443 I N 1.348 121.952 120.570 0.058 0.000 2.337 443 I HA 0.356 4.526 4.170 0.000 0.000 0.291 443 I C 0.047 176.211 176.117 0.078 0.000 1.046 443 I CA -0.158 61.195 61.300 0.089 0.000 1.324 443 I CB 0.663 38.765 38.000 0.170 0.000 1.409 443 I HN 0.162 nan 8.210 nan 0.000 0.494 444 R N 4.511 125.029 120.500 0.030 0.000 2.538 444 R HA 0.595 4.935 4.340 0.000 0.000 0.292 444 R C -1.746 174.527 176.300 -0.045 0.000 1.008 444 R CA -0.106 55.989 56.100 -0.009 0.000 0.896 444 R CB 1.695 31.989 30.300 -0.010 0.000 1.187 444 R HN 0.687 nan 8.270 nan 0.000 0.440 445 c N 1.668 120.215 118.600 -0.089 0.000 2.712 445 c HA 0.794 5.364 4.570 0.000 0.000 0.308 445 c C -0.765 173.253 174.090 -0.120 0.000 1.201 445 c CA -0.879 55.383 56.329 -0.111 0.000 1.554 445 c CB 2.047 44.465 42.510 -0.152 0.000 2.117 445 c HN 0.866 nan 8.230 nan 0.000 0.480 446 S N 1.729 117.366 115.700 -0.105 0.000 2.647 446 S HA 0.812 5.282 4.470 0.000 0.000 0.300 446 S C -0.835 173.700 174.600 -0.109 0.000 1.129 446 S CA -0.271 57.867 58.200 -0.103 0.000 1.029 446 S CB 1.246 64.404 63.200 -0.069 0.000 1.007 446 S HN 0.727 nan 8.310 nan 0.000 0.484 447 S N 2.852 118.470 115.700 -0.137 0.000 2.648 447 S HA 0.584 5.054 4.470 0.000 0.000 0.305 447 S C -0.793 173.748 174.600 -0.098 0.000 1.094 447 S CA -1.052 57.073 58.200 -0.125 0.000 0.983 447 S CB 0.978 64.072 63.200 -0.177 0.000 1.101 447 S HN 0.785 nan 8.310 nan 0.000 0.514 448 N N 1.501 120.160 118.700 -0.068 0.000 2.425 448 N HA 0.407 5.148 4.740 0.000 0.000 0.268 448 N C -0.828 174.658 175.510 -0.041 0.000 0.991 448 N CA -0.289 52.734 53.050 -0.046 0.000 0.931 448 N CB 0.821 39.294 38.487 -0.024 0.000 1.130 448 N HN 0.503 nan 8.380 nan 0.000 0.493 449 I N 1.606 122.155 120.570 -0.034 0.000 2.436 449 I HA 0.005 4.175 4.170 0.000 0.000 0.289 449 I C 1.503 177.634 176.117 0.024 0.000 1.083 449 I CA 0.230 61.526 61.300 -0.007 0.000 1.372 449 I CB 0.422 38.440 38.000 0.030 0.000 1.408 449 I HN 0.566 nan 8.210 nan 0.000 0.516 450 T N 0.929 115.497 114.554 0.023 0.000 3.003 450 T HA 0.458 4.808 4.350 0.000 0.000 0.261 450 T C 0.476 175.192 174.700 0.026 0.000 1.003 450 T CA -0.053 62.062 62.100 0.024 0.000 0.917 450 T CB 0.613 69.497 68.868 0.027 0.000 1.084 450 T HN 0.744 nan 8.240 nan 0.000 0.522 451 G N 1.054 109.877 108.800 0.039 0.000 2.506 451 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 451 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 451 G C -2.094 172.849 174.900 0.071 0.000 1.425 451 G CA -1.067 44.057 45.100 0.040 0.000 0.788 451 G HN 0.527 nan 8.290 nan 0.000 0.490 452 L N -1.844 119.427 121.223 0.080 0.000 2.341 452 L HA 0.852 5.192 4.340 0.000 0.000 0.254 452 L C -1.047 175.879 176.870 0.093 0.000 1.040 452 L CA -1.330 53.579 54.840 0.115 0.000 0.837 452 L CB 2.120 44.302 42.059 0.204 0.000 1.425 452 L HN 0.401 nan 8.230 nan 0.000 0.414 453 L N 2.225 123.501 121.223 0.089 0.000 2.333 453 L HA 0.672 5.012 4.340 0.000 0.000 0.280 453 L C -0.832 176.079 176.870 0.068 0.000 1.004 453 L CA -0.293 54.592 54.840 0.075 0.000 0.820 453 L CB 1.884 43.976 42.059 0.055 0.000 1.247 453 L HN 0.436 nan 8.230 nan 0.000 0.416 454 L N 2.160 123.443 121.223 0.100 0.000 2.354 454 L HA 0.745 5.085 4.340 0.000 0.000 0.264 454 L C -0.074 176.875 176.870 0.132 0.000 1.008 454 L CA -0.614 54.301 54.840 0.125 0.000 0.819 454 L CB 2.636 44.834 42.059 0.232 0.000 1.339 454 L HN 0.594 nan 8.230 nan 0.000 0.420 455 T N -1.541 113.078 114.554 0.108 0.000 2.887 455 T HA 0.547 4.897 4.350 0.000 0.000 0.288 455 T C -0.567 174.153 174.700 0.033 0.000 1.021 455 T CA -0.899 61.243 62.100 0.071 0.000 1.000 455 T CB 2.266 71.135 68.868 0.003 0.000 1.034 455 T HN 0.590 nan 8.240 nan 0.000 0.467 456 R N 1.010 121.466 120.500 -0.073 0.000 2.404 456 R HA 0.307 4.647 4.340 0.000 0.000 0.291 456 R C 0.055 176.164 176.300 -0.317 0.000 1.025 456 R CA -0.479 55.370 56.100 -0.418 0.000 0.991 456 R CB 0.745 30.720 30.300 -0.542 0.000 1.053 456 R HN 0.716 nan 8.270 nan 0.000 0.479 457 D N 2.282 122.460 120.400 -0.370 0.000 2.097 457 D HA 0.015 4.655 4.640 0.000 0.000 0.195 457 D C 1.061 177.240 176.300 -0.202 0.000 0.989 457 D CA 1.814 55.675 54.000 -0.231 0.000 0.827 457 D CB -0.274 40.402 40.800 -0.207 0.000 0.966 457 D HN 0.817 nan 8.370 nan 0.000 0.456 458 G N -0.324 108.321 108.800 -0.259 0.000 2.575 458 G HA2 0.189 4.149 3.960 0.000 0.000 0.267 458 G HA3 0.189 4.149 3.960 0.000 0.000 0.267 458 G C 0.523 175.348 174.900 -0.125 0.000 1.264 458 G CA 0.039 45.027 45.100 -0.186 0.000 0.935 458 G HN 1.236 nan 8.290 nan 0.000 0.568 459 G N -1.901 106.848 108.800 -0.085 0.000 2.663 459 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 459 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 459 G C -0.482 174.388 174.900 -0.051 0.000 1.246 459 G CA 0.415 45.478 45.100 -0.062 0.000 0.795 459 G HN 1.715 nan 8.290 nan 0.000 0.627 460 N N 0.347 119.025 118.700 -0.037 0.000 2.452 460 N HA 0.511 5.251 4.740 0.000 0.000 0.266 460 N C 0.003 175.495 175.510 -0.030 0.000 1.209 460 N CA 0.929 53.962 53.050 -0.028 0.000 0.929 460 N CB 1.452 39.926 38.487 -0.021 0.000 1.063 460 N HN 0.872 nan 8.380 nan 0.000 0.472 461 S N 1.046 116.729 115.700 -0.028 0.000 2.590 461 S HA 0.131 4.601 4.470 0.000 0.000 0.286 461 S C 0.275 174.863 174.600 -0.021 0.000 1.147 461 S CA -0.883 57.300 58.200 -0.028 0.000 0.963 461 S CB 0.207 63.382 63.200 -0.042 0.000 1.124 461 S HN 0.650 nan 8.310 nan 0.000 0.458 462 N N 3.652 122.343 118.700 -0.015 0.000 2.461 462 N HA -0.043 4.698 4.740 0.000 0.000 0.188 462 N C 0.270 175.775 175.510 -0.008 0.000 1.134 462 N CA -0.094 52.951 53.050 -0.009 0.000 0.878 462 N CB -0.358 38.126 38.487 -0.006 0.000 0.972 462 N HN 0.587 nan 8.380 nan 0.000 0.456 463 N N 1.926 120.618 118.700 -0.013 0.000 2.407 463 N HA -0.094 4.646 4.740 0.000 0.000 0.250 463 N C -0.573 174.932 175.510 -0.009 0.000 1.236 463 N CA 0.418 53.461 53.050 -0.012 0.000 0.879 463 N CB 0.520 38.996 38.487 -0.019 0.000 1.088 463 N HN 0.239 nan 8.380 nan 0.000 0.450 464 E N 1.222 121.423 120.200 0.002 0.000 2.364 464 E HA 0.111 4.461 4.350 0.000 0.000 0.270 464 E C -0.526 176.087 176.600 0.021 0.000 1.398 464 E CA -0.346 56.062 56.400 0.013 0.000 1.721 464 E CB -0.015 29.697 29.700 0.021 0.000 1.525 464 E HN 0.540 nan 8.360 nan 0.000 0.446 465 S N 0.189 115.889 115.700 0.001 0.000 2.556 465 S HA 0.470 4.940 4.470 0.000 0.000 0.271 465 S C -0.752 173.813 174.600 -0.059 0.000 1.135 465 S CA -1.078 57.123 58.200 0.002 0.000 0.858 465 S CB 2.520 65.722 63.200 0.003 0.000 1.114 465 S HN -0.002 nan 8.310 nan 0.000 0.468 466 E N 1.112 121.271 120.200 -0.068 0.000 2.210 466 E HA 0.526 4.876 4.350 0.000 0.000 0.266 466 E C -1.257 175.151 176.600 -0.320 0.000 0.883 466 E CA -0.529 55.711 56.400 -0.266 0.000 0.761 466 E CB 2.051 31.555 29.700 -0.325 0.000 1.156 466 E HN 0.622 nan 8.360 nan 0.000 0.412 467 I N 2.623 122.896 120.570 -0.495 0.000 2.359 467 I HA 0.327 4.497 4.170 0.000 0.000 0.294 467 I C -0.561 175.181 176.117 -0.625 0.000 0.987 467 I CA -0.281 60.804 61.300 -0.358 0.000 1.225 467 I CB 0.464 38.349 38.000 -0.193 0.000 1.366 467 I HN 0.292 nan 8.210 nan 0.000 0.466 468 F N 5.074 124.938 119.950 -0.144 0.000 2.520 468 F HA 0.690 5.217 4.527 0.000 0.000 0.322 468 F C 0.211 176.046 175.800 0.058 0.000 1.103 468 F CA -0.714 57.250 58.000 -0.060 0.000 0.926 468 F CB 1.568 40.525 39.000 -0.071 0.000 1.154 468 F HN 0.229 nan 8.300 nan 0.000 0.453 469 R N 2.593 123.182 120.500 0.149 0.000 2.750 469 R HA 0.501 4.841 4.340 0.000 0.000 0.281 469 R C -2.845 173.384 176.300 -0.118 0.000 0.972 469 R CA -2.172 53.937 56.100 0.015 0.000 0.912 469 R CB 2.028 32.324 30.300 -0.006 0.000 1.187 469 R HN 0.268 nan 8.270 nan 0.000 0.464 470 P HA 0.072 nan 4.420 nan 0.000 0.268 470 P C -0.547 176.676 177.300 -0.129 0.000 1.205 470 P CA 0.134 62.987 63.100 -0.412 0.000 0.771 470 P CB 1.289 32.576 31.700 -0.688 0.000 0.858 471 G N 0.276 109.047 108.800 -0.048 0.000 3.214 471 G HA2 0.735 4.695 3.960 0.000 0.000 0.188 471 G HA3 0.735 4.695 3.960 0.000 0.000 0.188 471 G C -0.167 174.752 174.900 0.031 0.000 1.126 471 G CA -0.334 44.766 45.100 0.000 0.000 0.796 471 G HN 0.805 nan 8.290 nan 0.000 0.631 472 G N -2.895 105.921 108.800 0.027 0.000 2.566 472 G HA2 0.478 4.438 3.960 0.000 0.000 0.599 472 G HA3 0.478 4.438 3.960 0.000 0.000 0.599 472 G C 0.779 175.694 174.900 0.026 0.000 1.292 472 G CA 0.897 46.015 45.100 0.029 0.000 0.922 472 G HN 2.536 nan 8.290 nan 0.000 0.514 473 G N -1.158 107.657 108.800 0.024 0.000 2.699 473 G HA2 0.034 3.994 3.960 0.000 0.000 0.198 473 G HA3 0.034 3.994 3.960 0.000 0.000 0.198 473 G C 0.106 175.025 174.900 0.031 0.000 1.033 473 G CA 1.032 46.150 45.100 0.031 0.000 0.728 473 G HN 1.622 nan 8.290 nan 0.000 0.484 474 D N 1.917 122.313 120.400 -0.008 0.000 2.365 474 D HA 0.463 5.103 4.640 0.000 0.000 0.237 474 D C 1.882 178.090 176.300 -0.153 0.000 1.190 474 D CA -0.529 53.451 54.000 -0.033 0.000 0.867 474 D CB 0.530 41.308 40.800 -0.037 0.000 1.050 474 D HN 0.056 nan 8.370 nan 0.000 0.491 475 M N 3.047 122.537 119.600 -0.183 0.000 2.549 475 M HA -0.027 4.453 4.480 0.000 0.000 0.260 475 M C 1.631 177.301 176.300 -1.049 0.000 1.076 475 M CA 0.672 55.609 55.300 -0.604 0.000 1.090 475 M CB -0.520 31.742 32.600 -0.562 0.000 1.418 475 M HN 0.367 nan 8.290 nan 0.000 0.486 476 R N 0.345 120.503 120.500 -0.569 0.000 2.120 476 R HA -0.131 4.209 4.340 0.000 0.000 0.234 476 R C 1.543 177.682 176.300 -0.267 0.000 1.123 476 R CA 1.044 56.913 56.100 -0.386 0.000 0.975 476 R CB -0.188 29.996 30.300 -0.193 0.000 0.866 476 R HN 0.370 nan 8.270 nan 0.000 0.446 477 D N 0.362 120.625 120.400 -0.229 0.000 2.144 477 D HA -0.105 4.535 4.640 0.000 0.000 0.200 477 D C 1.341 177.544 176.300 -0.162 0.000 0.978 477 D CA 1.104 55.044 54.000 -0.101 0.000 0.833 477 D CB -0.285 40.506 40.800 -0.016 0.000 0.961 477 D HN 0.172 nan 8.370 nan 0.000 0.470 478 N N 0.403 118.881 118.700 -0.371 0.000 2.069 478 N HA -0.162 4.578 4.740 0.000 0.000 0.191 478 N C 1.785 177.262 175.510 -0.055 0.000 1.031 478 N CA 1.079 53.919 53.050 -0.348 0.000 0.852 478 N CB -0.602 37.455 38.487 -0.716 0.000 1.018 478 N HN 0.472 nan 8.380 nan 0.000 0.423 479 W N 1.003 122.333 121.300 0.049 0.000 2.381 479 W HA 0.046 4.706 4.660 0.000 0.000 0.301 479 W C 2.308 178.860 176.519 0.055 0.000 1.205 479 W CA -0.322 57.057 57.345 0.057 0.000 1.285 479 W CB -0.238 29.257 29.460 0.058 0.000 1.133 479 W HN -0.045 nan 8.180 nan 0.000 0.521 480 R N 1.015 121.623 120.500 0.179 0.000 2.117 480 R HA -0.199 4.141 4.340 0.000 0.000 0.243 480 R C 2.423 178.789 176.300 0.111 0.000 1.143 480 R CA 2.107 58.240 56.100 0.056 0.000 0.968 480 R CB -0.843 29.374 30.300 -0.139 0.000 0.863 480 R HN 0.211 nan 8.270 nan 0.000 0.444 481 S N 0.275 116.038 115.700 0.105 0.000 2.469 481 S HA -0.104 4.366 4.470 0.000 0.000 0.238 481 S C 1.447 176.241 174.600 0.323 0.000 0.998 481 S CA 1.001 59.278 58.200 0.128 0.000 0.957 481 S CB 0.071 63.316 63.200 0.075 0.000 0.764 481 S HN 0.257 nan 8.310 nan 0.000 0.514 482 E N 0.545 120.955 120.200 0.351 0.000 2.372 482 E HA 0.317 4.667 4.350 0.000 0.000 0.201 482 E C 1.661 178.481 176.600 0.366 0.000 0.938 482 E CA 0.212 56.853 56.400 0.401 0.000 0.944 482 E CB -0.046 29.866 29.700 0.353 0.000 0.937 482 E HN 0.500 nan 8.360 nan 0.000 0.495 483 L N 1.303 122.707 121.223 0.302 0.000 2.607 483 L HA 0.038 4.378 4.340 0.000 0.000 0.228 483 L C 2.114 179.076 176.870 0.152 0.000 1.123 483 L CA 0.009 55.017 54.840 0.280 0.000 0.890 483 L CB -0.305 41.871 42.059 0.195 0.000 1.103 483 L HN 0.160 nan 8.230 nan 0.000 0.468 484 Y N 1.087 121.433 120.300 0.076 0.000 2.298 484 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 484 Y C 2.121 178.055 175.900 0.057 0.000 1.164 484 Y CA 1.384 59.474 58.100 -0.018 0.000 1.229 484 Y CB -0.792 37.589 38.460 -0.132 0.000 0.977 484 Y HN 0.196 nan 8.280 nan 0.000 0.538 485 K N -0.931 118.971 120.400 -0.831 0.000 2.404 485 K HA 0.148 4.468 4.320 0.000 0.000 0.194 485 K C -1.048 175.264 176.600 -0.480 0.000 1.023 485 K CA -0.165 55.675 56.287 -0.745 0.000 1.094 485 K CB -0.237 31.614 32.500 -1.080 0.000 0.841 485 K HN 0.358 nan 8.250 nan 0.000 0.523 486 Y N 2.010 122.350 120.300 0.066 0.000 2.509 486 Y HA 0.364 4.914 4.550 0.000 0.000 0.341 486 Y C -0.301 175.753 175.900 0.257 0.000 1.038 486 Y CA -1.080 57.139 58.100 0.199 0.000 1.089 486 Y CB 1.962 40.468 38.460 0.077 0.000 1.241 486 Y HN -0.053 nan 8.280 nan 0.000 0.468 487 K N -0.234 120.373 120.400 0.344 0.000 2.532 487 K HA 0.767 5.087 4.320 0.000 0.000 0.265 487 K C -1.775 174.869 176.600 0.073 0.000 0.948 487 K CA -1.130 55.218 56.287 0.102 0.000 0.842 487 K CB 2.115 34.524 32.500 -0.152 0.000 1.392 487 K HN 0.452 nan 8.250 nan 0.000 0.436 488 V N -0.839 119.099 119.914 0.040 0.000 2.472 488 V HA 0.740 4.860 4.120 0.000 0.000 0.290 488 V C -0.545 175.644 176.094 0.157 0.000 1.037 488 V CA -0.693 61.655 62.300 0.080 0.000 0.908 488 V CB 1.354 33.171 31.823 -0.008 0.000 0.985 488 V HN 0.598 nan 8.190 nan 0.000 0.454 489 V N 3.794 123.839 119.914 0.218 0.000 2.789 489 V HA 0.504 4.624 4.120 0.000 0.000 0.311 489 V C 0.054 176.222 176.094 0.124 0.000 1.073 489 V CA -0.980 61.423 62.300 0.172 0.000 0.921 489 V CB 1.938 33.781 31.823 0.032 0.000 1.009 489 V HN 1.126 nan 8.190 nan 0.000 0.426 490 K N 5.676 126.019 120.400 -0.094 0.000 2.412 490 K HA 0.306 4.626 4.320 0.000 0.000 0.281 490 K C -0.244 176.202 176.600 -0.256 0.000 1.027 490 K CA -0.020 55.969 56.287 -0.496 0.000 0.989 490 K CB 0.343 32.566 32.500 -0.462 0.000 0.935 490 K HN 0.679 nan 8.250 nan 0.000 0.475 491 I N 0.000 120.414 120.570 -0.260 0.000 2.984 491 I HA 0.000 4.170 4.170 0.000 0.000 0.288 491 I CA 0.000 61.219 61.300 -0.134 0.000 1.566 491 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 491 I HN 0.000 nan 8.210 nan 0.000 0.494