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 2ny1_1_A DATA FIRST_RESID 83 DATA SEQUENCE EVVLVNVTEN FNMWKNDMVE QMHEDIcSLW DQSLKPcVKL TPLcVGAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGScNTSVIT QAcPKVSFEP IPIHYcAPAG FAILKcNNKT DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSSQLLLN GSLAEEEVVI RSVNFTDNAK DATA SEQUENCE TIIVQLNTSV EINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE IARAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THWFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNXXXXX XXXXXXXGSD TITLPcRIKQ IINMWcKVGK DATA SEQUENCE AMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKIE 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 29.727 29.700 0.045 0.000 0.812 84 V N 0.718 120.650 119.914 0.030 0.000 2.610 84 V HA 0.648 4.768 4.120 0.000 0.000 0.298 84 V C -0.477 175.629 176.094 0.020 0.000 1.067 84 V CA -0.939 61.374 62.300 0.022 0.000 0.894 84 V CB 1.380 33.215 31.823 0.021 0.000 1.015 84 V HN 0.136 nan 8.190 nan 0.000 0.432 85 V N 6.732 126.653 119.914 0.012 0.000 2.427 85 V HA 0.413 4.533 4.120 0.000 0.000 0.268 85 V C 0.042 176.140 176.094 0.008 0.000 1.046 85 V CA -0.097 62.207 62.300 0.007 0.000 0.970 85 V CB 0.855 32.676 31.823 -0.002 0.000 1.001 85 V HN 0.758 nan 8.190 nan 0.000 0.476 86 L N 8.370 129.600 121.223 0.011 0.000 2.456 86 L HA 0.197 4.537 4.340 0.000 0.000 0.277 86 L C 0.328 177.202 176.870 0.007 0.000 1.124 86 L CA 0.687 55.534 54.840 0.012 0.000 0.880 86 L CB 0.760 42.831 42.059 0.019 0.000 1.192 86 L HN 0.663 nan 8.230 nan 0.000 0.463 87 V N 1.790 121.707 119.914 0.005 0.000 2.521 87 V HA 0.282 4.402 4.120 0.000 0.000 0.286 87 V C 1.036 177.132 176.094 0.004 0.000 1.034 87 V CA -0.733 61.568 62.300 0.003 0.000 1.045 87 V CB 0.554 32.379 31.823 0.002 0.000 0.974 87 V HN 0.896 nan 8.190 nan 0.000 0.480 88 N N 2.028 120.730 118.700 0.003 0.000 2.756 88 N HA -0.142 4.598 4.740 0.000 0.000 0.248 88 N C -0.604 174.912 175.510 0.009 0.000 1.062 88 N CA 0.981 54.033 53.050 0.005 0.000 0.696 88 N CB -0.602 37.888 38.487 0.005 0.000 0.946 88 N HN 0.783 nan 8.380 nan 0.000 0.548 89 V N 0.593 120.513 119.914 0.011 0.000 2.540 89 V HA 0.475 4.596 4.120 0.000 0.000 0.302 89 V C 0.574 176.682 176.094 0.024 0.000 1.035 89 V CA -0.546 61.764 62.300 0.018 0.000 0.873 89 V CB 1.997 33.832 31.823 0.020 0.000 0.992 89 V HN 0.240 nan 8.190 nan 0.000 0.428 90 T N 3.705 118.278 114.554 0.032 0.000 2.779 90 T HA 0.619 4.969 4.350 0.000 0.000 0.280 90 T C -0.869 173.871 174.700 0.066 0.000 0.987 90 T CA -0.374 61.753 62.100 0.046 0.000 0.966 90 T CB 1.140 70.034 68.868 0.043 0.000 0.933 90 T HN 0.817 nan 8.240 nan 0.000 0.442 91 E N 3.738 124.003 120.200 0.109 0.000 2.256 91 E HA 0.378 4.728 4.350 0.000 0.000 0.268 91 E C -0.981 175.756 176.600 0.227 0.000 0.877 91 E CA -0.571 55.905 56.400 0.127 0.000 0.757 91 E CB 1.129 30.909 29.700 0.132 0.000 1.183 91 E HN 0.723 nan 8.360 nan 0.000 0.418 92 N N 3.371 122.153 118.700 0.136 0.000 2.458 92 N HA 0.325 5.065 4.740 0.000 0.000 0.270 92 N C -1.116 174.495 175.510 0.169 0.000 1.102 92 N CA -0.163 53.010 53.050 0.205 0.000 0.967 92 N CB 0.552 39.112 38.487 0.122 0.000 1.078 92 N HN 0.224 nan 8.380 nan 0.000 0.471 93 F N 1.144 121.217 119.950 0.204 0.000 2.507 93 F HA 0.441 4.968 4.527 0.000 0.000 0.327 93 F C 0.398 176.312 175.800 0.190 0.000 1.068 93 F CA -0.890 57.245 58.000 0.226 0.000 0.965 93 F CB 1.410 40.650 39.000 0.401 0.000 1.192 93 F HN 0.359 nan 8.300 nan 0.000 0.476 94 N N 2.782 121.653 118.700 0.284 0.000 2.653 94 N HA 0.138 4.878 4.740 0.000 0.000 0.261 94 N C 0.203 175.781 175.510 0.112 0.000 1.216 94 N CA -0.316 52.855 53.050 0.203 0.000 0.784 94 N CB 0.918 39.510 38.487 0.175 0.000 1.327 94 N HN 0.734 nan 8.380 nan 0.000 0.539 95 M N -0.131 119.452 119.600 -0.028 0.000 2.539 95 M HA 0.135 4.615 4.480 0.000 0.000 0.261 95 M C 0.205 176.271 176.300 -0.389 0.000 1.069 95 M CA 1.079 56.237 55.300 -0.237 0.000 1.081 95 M CB -0.151 32.191 32.600 -0.430 0.000 1.412 95 M HN 0.320 nan 8.290 nan 0.000 0.482 96 W N 1.693 123.033 121.300 0.067 0.000 2.863 96 W HA 0.223 4.883 4.660 0.000 0.000 0.258 96 W C 0.442 176.980 176.519 0.031 0.000 1.298 96 W CA -0.201 57.163 57.345 0.032 0.000 1.451 96 W CB 0.409 29.869 29.460 -0.001 0.000 1.107 96 W HN 0.032 nan 8.180 nan 0.000 0.641 97 K N 1.465 121.979 120.400 0.189 0.000 2.762 97 K HA 0.126 4.446 4.320 0.000 0.000 0.180 97 K C -0.794 175.848 176.600 0.070 0.000 1.067 97 K CA -0.290 56.069 56.287 0.120 0.000 0.973 97 K CB 0.176 32.744 32.500 0.113 0.000 1.290 97 K HN -0.250 nan 8.250 nan 0.000 0.604 98 N N 1.446 120.176 118.700 0.050 0.000 2.483 98 N HA 0.109 4.849 4.740 0.000 0.000 0.267 98 N C -0.261 175.249 175.510 -0.001 0.000 0.998 98 N CA -0.385 52.679 53.050 0.023 0.000 0.918 98 N CB 1.497 40.002 38.487 0.029 0.000 1.215 98 N HN 0.151 nan 8.380 nan 0.000 0.500 99 D N 2.744 123.125 120.400 -0.031 0.000 2.309 99 D HA -0.079 4.561 4.640 0.000 0.000 0.212 99 D C 1.599 177.838 176.300 -0.102 0.000 0.968 99 D CA 1.130 55.093 54.000 -0.061 0.000 0.882 99 D CB 0.135 40.877 40.800 -0.096 0.000 0.918 99 D HN 0.616 nan 8.370 nan 0.000 0.503 100 M N -0.150 119.378 119.600 -0.119 0.000 2.229 100 M HA -0.108 4.372 4.480 0.000 0.000 0.264 100 M C 1.943 178.131 176.300 -0.188 0.000 1.063 100 M CA 0.791 55.965 55.300 -0.209 0.000 1.114 100 M CB -0.046 32.444 32.600 -0.183 0.000 1.387 100 M HN -0.033 nan 8.290 nan 0.000 0.420 101 V N 0.138 120.025 119.914 -0.044 0.000 2.358 101 V HA -0.216 3.904 4.120 0.000 0.000 0.246 101 V C 2.097 178.266 176.094 0.126 0.000 1.047 101 V CA 1.809 64.156 62.300 0.079 0.000 1.035 101 V CB -0.612 31.282 31.823 0.119 0.000 0.658 101 V HN 0.364 nan 8.190 nan 0.000 0.452 102 E N -0.352 119.887 120.200 0.065 0.000 2.077 102 E HA -0.195 4.155 4.350 0.000 0.000 0.193 102 E C 2.343 178.989 176.600 0.076 0.000 0.989 102 E CA 1.042 57.496 56.400 0.091 0.000 0.800 102 E CB -0.292 29.433 29.700 0.041 0.000 0.746 102 E HN 0.434 nan 8.360 nan 0.000 0.452 103 Q N -0.390 119.385 119.800 -0.042 0.000 2.050 103 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 103 Q C 2.244 178.190 176.000 -0.089 0.000 0.980 103 Q CA 1.338 57.090 55.803 -0.086 0.000 0.840 103 Q CB -0.286 28.333 28.738 -0.199 0.000 0.898 103 Q HN 0.375 nan 8.270 nan 0.000 0.424 104 M N -0.686 118.774 119.600 -0.233 0.000 2.159 104 M HA -0.239 4.242 4.480 0.000 0.000 0.263 104 M C 1.970 178.177 176.300 -0.154 0.000 1.063 104 M CA 1.778 56.928 55.300 -0.251 0.000 1.110 104 M CB -0.197 32.141 32.600 -0.437 0.000 1.374 104 M HN 0.225 nan 8.290 nan 0.000 0.411 105 H N 0.338 119.416 119.070 0.014 0.000 2.321 105 H HA -0.121 4.435 4.556 0.000 0.000 0.300 105 H C 1.689 177.144 175.328 0.212 0.000 1.087 105 H CA 2.455 58.696 56.048 0.323 0.000 1.319 105 H CB 0.027 30.054 29.762 0.443 0.000 1.379 105 H HN 0.518 nan 8.280 nan 0.000 0.501 106 E N -0.350 119.946 120.200 0.159 0.000 2.106 106 E HA -0.145 4.205 4.350 0.000 0.000 0.192 106 E C 1.581 178.209 176.600 0.046 0.000 0.984 106 E CA 1.022 57.466 56.400 0.073 0.000 0.806 106 E CB 0.103 29.852 29.700 0.082 0.000 0.750 106 E HN 0.589 nan 8.360 nan 0.000 0.458 107 D N 0.691 121.126 120.400 0.059 0.000 2.117 107 D HA -0.119 4.522 4.640 0.000 0.000 0.198 107 D C 1.928 178.282 176.300 0.091 0.000 0.982 107 D CA 0.770 54.817 54.000 0.077 0.000 0.828 107 D CB -0.006 40.867 40.800 0.123 0.000 0.967 107 D HN 0.117 nan 8.370 nan 0.000 0.464 108 I N 0.755 121.365 120.570 0.066 0.000 2.286 108 I HA -0.182 3.988 4.170 0.000 0.000 0.245 108 I C 2.577 178.869 176.117 0.291 0.000 1.104 108 I CA 0.421 61.834 61.300 0.188 0.000 1.397 108 I CB -1.370 36.680 38.000 0.084 0.000 1.072 108 I HN 0.081 nan 8.210 nan 0.000 0.417 109 c N 0.655 119.302 118.600 0.078 0.000 2.413 109 c HA -0.142 4.428 4.570 0.000 0.000 0.277 109 c C 3.184 177.306 174.090 0.053 0.000 1.265 109 c CA 1.327 57.575 56.329 -0.135 0.000 1.752 109 c CB -0.950 41.367 42.510 -0.321 0.000 1.998 109 c HN 0.514 nan 8.230 nan 0.000 0.489 110 S N 0.282 116.037 115.700 0.091 0.000 2.387 110 S HA -0.056 4.414 4.470 0.000 0.000 0.226 110 S C 1.784 176.494 174.600 0.184 0.000 1.026 110 S CA 0.735 59.001 58.200 0.110 0.000 0.972 110 S CB -0.357 62.891 63.200 0.080 0.000 0.814 110 S HN 0.589 nan 8.310 nan 0.000 0.477 111 L N -0.379 120.998 121.223 0.257 0.000 2.042 111 L HA -0.154 4.186 4.340 0.000 0.000 0.210 111 L C 2.105 179.204 176.870 0.381 0.000 1.076 111 L CA 1.555 56.579 54.840 0.308 0.000 0.749 111 L CB -0.258 42.026 42.059 0.374 0.000 0.893 111 L HN 0.433 nan 8.230 nan 0.000 0.432 112 W N 0.661 122.074 121.300 0.188 0.000 2.381 112 W HA -0.171 4.489 4.660 0.000 0.000 0.301 112 W C 2.403 178.986 176.519 0.106 0.000 1.205 112 W CA 0.982 58.418 57.345 0.153 0.000 1.285 112 W CB -0.573 29.015 29.460 0.213 0.000 1.133 112 W HN 0.247 nan 8.180 nan 0.000 0.521 113 D N -0.350 120.219 120.400 0.281 0.000 2.104 113 D HA -0.241 4.399 4.640 0.000 0.000 0.194 113 D C 2.036 178.415 176.300 0.133 0.000 0.994 113 D CA 2.055 56.154 54.000 0.164 0.000 0.830 113 D CB -1.038 39.821 40.800 0.098 0.000 0.959 113 D HN 0.446 nan 8.370 nan 0.000 0.452 114 Q N -0.006 119.872 119.800 0.130 0.000 2.311 114 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 114 Q C 1.914 177.974 176.000 0.101 0.000 0.954 114 Q CA 1.279 57.142 55.803 0.100 0.000 0.885 114 Q CB 0.112 28.903 28.738 0.088 0.000 0.963 114 Q HN 0.065 nan 8.270 nan 0.000 0.471 115 S N -0.241 115.532 115.700 0.123 0.000 2.444 115 S HA 0.237 4.707 4.470 0.000 0.000 0.223 115 S C 0.634 175.279 174.600 0.075 0.000 1.054 115 S CA -0.420 57.852 58.200 0.121 0.000 0.947 115 S CB 0.173 63.511 63.200 0.231 0.000 0.850 115 S HN 0.334 nan 8.310 nan 0.000 0.527 116 L N 3.000 124.233 121.223 0.018 0.000 2.265 116 L HA 0.437 4.777 4.340 0.000 0.000 0.288 116 L C -0.754 176.225 176.870 0.182 0.000 1.058 116 L CA -0.292 54.574 54.840 0.044 0.000 0.809 116 L CB 1.193 43.203 42.059 -0.081 0.000 1.179 116 L HN 0.167 nan 8.230 nan 0.000 0.429 117 K N 5.415 125.936 120.400 0.202 0.000 2.425 117 K HA 0.440 4.760 4.320 0.000 0.000 0.259 117 K C -2.568 174.124 176.600 0.153 0.000 0.978 117 K CA -1.882 54.498 56.287 0.154 0.000 0.883 117 K CB 1.700 34.255 32.500 0.091 0.000 1.110 117 K HN 0.210 nan 8.250 nan 0.000 0.436 118 P HA 0.115 nan 4.420 nan 0.000 0.274 118 P C 0.432 177.619 177.300 -0.188 0.000 1.231 118 P CA -0.531 62.313 63.100 -0.427 0.000 0.790 118 P CB 0.661 32.010 31.700 -0.586 0.000 0.951 119 c N 0.612 119.102 118.600 -0.183 0.000 2.440 119 c HA 0.051 4.622 4.570 0.000 0.000 0.278 119 c C 1.070 175.106 174.090 -0.090 0.000 1.295 119 c CA 0.388 56.666 56.329 -0.085 0.000 1.738 119 c CB -0.601 41.877 42.510 -0.053 0.000 1.987 119 c HN 0.326 nan 8.230 nan 0.000 0.492 120 V N 0.980 120.813 119.914 -0.134 0.000 2.808 120 V HA 0.412 4.532 4.120 0.000 0.000 0.308 120 V C -0.882 175.134 176.094 -0.130 0.000 1.099 120 V CA -0.677 61.562 62.300 -0.102 0.000 0.920 120 V CB 2.127 33.904 31.823 -0.077 0.000 1.014 120 V HN 0.490 nan 8.190 nan 0.000 0.425 121 K N 4.539 124.885 120.400 -0.090 0.000 2.427 121 K HA 0.882 5.202 4.320 0.000 0.000 0.252 121 K C -1.796 174.773 176.600 -0.053 0.000 0.931 121 K CA -0.808 55.431 56.287 -0.080 0.000 0.793 121 K CB 2.546 35.006 32.500 -0.067 0.000 1.211 121 K HN 0.517 nan 8.250 nan 0.000 0.426 122 L N 2.555 123.749 121.223 -0.048 0.000 2.362 122 L HA 0.548 4.888 4.340 0.000 0.000 0.275 122 L C -0.620 176.230 176.870 -0.034 0.000 0.998 122 L CA -0.769 54.048 54.840 -0.038 0.000 0.820 122 L CB 2.169 44.206 42.059 -0.037 0.000 1.270 122 L HN 0.978 nan 8.230 nan 0.000 0.415 123 T N -0.054 114.483 114.554 -0.028 0.000 2.893 123 T HA 0.639 4.989 4.350 0.000 0.000 0.293 123 T C -2.831 171.856 174.700 -0.022 0.000 1.027 123 T CA -2.077 60.007 62.100 -0.026 0.000 0.988 123 T CB 2.268 71.120 68.868 -0.026 0.000 1.043 123 T HN 0.245 nan 8.240 nan 0.000 0.461 124 P HA 0.502 nan 4.420 nan 0.000 0.276 124 P C -1.133 176.159 177.300 -0.014 0.000 1.244 124 P CA -0.691 62.398 63.100 -0.017 0.000 0.801 124 P CB 0.875 32.565 31.700 -0.017 0.000 1.006 125 L N 2.593 123.809 121.223 -0.012 0.000 2.617 125 L HA 0.315 4.655 4.340 0.000 0.000 0.259 125 L C -1.287 175.578 176.870 -0.009 0.000 0.995 125 L CA -0.185 54.649 54.840 -0.010 0.000 0.899 125 L CB 0.318 42.372 42.059 -0.009 0.000 1.181 125 L HN 0.321 nan 8.230 nan 0.000 0.437 126 c N 4.273 122.868 118.600 -0.008 0.000 3.094 126 c HA 0.305 4.875 4.570 0.000 0.000 0.262 126 c C 1.115 175.201 174.090 -0.006 0.000 1.459 126 c CA -0.761 55.563 56.329 -0.007 0.000 1.570 126 c CB -0.294 42.211 42.510 -0.008 0.000 2.056 126 c HN 0.587 nan 8.230 nan 0.000 0.499 127 V N -0.029 119.882 119.914 -0.005 0.000 2.506 127 V HA 0.317 4.437 4.120 0.000 0.000 0.313 127 V C 1.427 177.519 176.094 -0.004 0.000 1.716 127 V CA 1.010 63.308 62.300 -0.004 0.000 1.690 127 V CB -1.583 30.238 31.823 -0.003 0.000 1.389 127 V HN 0.992 nan 8.190 nan 0.000 0.483 128 G N 0.690 109.488 108.800 -0.004 0.000 2.269 128 G HA2 -0.174 3.786 3.960 0.000 0.000 0.277 128 G HA3 -0.174 3.786 3.960 0.000 0.000 0.277 128 G C 0.485 175.383 174.900 -0.004 0.000 1.008 128 G CA 0.669 45.767 45.100 -0.004 0.000 0.774 128 G HN 1.628 nan 8.290 nan 0.000 0.511 195 S N 0.477 116.174 115.700 -0.006 0.000 2.498 195 S HA 0.395 4.865 4.470 0.000 0.000 0.281 195 S C 0.797 175.393 174.600 -0.007 0.000 1.265 195 S CA -0.429 57.768 58.200 -0.006 0.000 1.071 195 S CB -0.799 62.397 63.200 -0.006 0.000 0.894 195 S HN 0.614 nan 8.310 nan 0.000 0.491 196 c N 4.617 123.212 118.600 -0.008 0.000 2.705 196 c HA 0.312 4.882 4.570 0.000 0.000 0.382 196 c C 0.870 174.954 174.090 -0.009 0.000 1.322 196 c CA -0.650 55.674 56.329 -0.009 0.000 2.290 196 c CB -0.187 42.317 42.510 -0.010 0.000 2.650 196 c HN 0.881 nan 8.230 nan 0.000 0.695 197 N N 0.501 119.196 118.700 -0.009 0.000 2.640 197 N HA 0.171 4.911 4.740 0.000 0.000 0.262 197 N C -1.040 174.463 175.510 -0.011 0.000 1.174 197 N CA 0.010 53.054 53.050 -0.010 0.000 0.791 197 N CB 1.169 39.651 38.487 -0.008 0.000 1.279 197 N HN 0.686 nan 8.380 nan 0.000 0.535 198 T N 1.119 115.665 114.554 -0.013 0.000 2.902 198 T HA 0.015 4.365 4.350 0.000 0.000 0.301 198 T C 0.647 175.338 174.700 -0.015 0.000 1.012 198 T CA 0.467 62.558 62.100 -0.015 0.000 1.151 198 T CB 0.448 69.306 68.868 -0.018 0.000 0.946 198 T HN 0.350 nan 8.240 nan 0.000 0.542 199 S N 3.304 118.995 115.700 -0.016 0.000 2.465 199 S HA 0.414 4.884 4.470 0.000 0.000 0.279 199 S C -0.380 174.208 174.600 -0.019 0.000 1.201 199 S CA -0.794 57.397 58.200 -0.016 0.000 1.053 199 S CB 0.096 63.288 63.200 -0.014 0.000 0.953 199 S HN 0.456 nan 8.310 nan 0.000 0.488 200 V N 7.189 127.092 119.914 -0.019 0.000 2.409 200 V HA 0.523 4.643 4.120 0.000 0.000 0.291 200 V C -0.280 175.802 176.094 -0.021 0.000 1.020 200 V CA -0.627 61.660 62.300 -0.022 0.000 0.848 200 V CB 1.305 33.115 31.823 -0.022 0.000 0.990 200 V HN 0.856 nan 8.190 nan 0.000 0.430 201 I N 3.715 124.269 120.570 -0.026 0.000 2.406 201 I HA 0.514 4.684 4.170 0.000 0.000 0.290 201 I C -0.040 176.059 176.117 -0.029 0.000 0.999 201 I CA -0.068 61.218 61.300 -0.023 0.000 1.124 201 I CB 2.236 40.224 38.000 -0.020 0.000 1.289 201 I HN 0.529 nan 8.210 nan 0.000 0.441 202 T N 6.248 120.789 114.554 -0.023 0.000 2.824 202 T HA 0.564 4.914 4.350 0.000 0.000 0.282 202 T C -0.788 173.902 174.700 -0.016 0.000 0.993 202 T CA -0.750 61.335 62.100 -0.024 0.000 0.967 202 T CB 1.436 70.291 68.868 -0.020 0.000 0.960 202 T HN 0.674 nan 8.240 nan 0.000 0.441 203 Q N 1.183 120.973 119.800 -0.016 0.000 2.534 203 Q HA 0.761 5.101 4.340 0.000 0.000 0.290 203 Q C -1.068 174.933 176.000 0.001 0.000 0.991 203 Q CA -1.462 54.338 55.803 -0.005 0.000 0.783 203 Q CB 1.534 30.272 28.738 0.000 0.000 1.470 203 Q HN 0.669 nan 8.270 nan 0.000 0.406 204 A N 0.187 123.013 122.820 0.010 0.000 2.587 204 A HA 0.175 4.495 4.320 0.000 0.000 0.233 204 A C 0.065 177.666 177.584 0.027 0.000 1.049 204 A CA 0.197 52.245 52.037 0.017 0.000 0.754 204 A CB -0.015 18.997 19.000 0.019 0.000 0.977 204 A HN 0.753 nan 8.150 nan 0.000 0.509 205 c N 4.570 123.191 118.600 0.035 0.000 2.975 205 c HA 0.430 5.000 4.570 0.000 0.000 0.234 205 c C -2.290 171.845 174.090 0.075 0.000 1.666 205 c CA -1.536 54.827 56.329 0.057 0.000 1.534 205 c CB -1.300 41.238 42.510 0.046 0.000 2.642 205 c HN 0.778 nan 8.230 nan 0.000 0.516 206 P HA 0.166 nan 4.420 nan 0.000 0.271 206 P C -0.563 176.776 177.300 0.065 0.000 1.216 206 P CA 0.388 63.521 63.100 0.055 0.000 0.771 206 P CB 0.535 32.261 31.700 0.044 0.000 0.864 207 K N 2.102 122.532 120.400 0.050 0.000 2.316 207 K HA 0.349 4.669 4.320 0.000 0.000 0.289 207 K C -0.441 176.173 176.600 0.024 0.000 1.070 207 K CA -0.337 55.975 56.287 0.041 0.000 0.928 207 K CB 0.780 33.299 32.500 0.032 0.000 1.039 207 K HN 0.247 nan 8.250 nan 0.000 0.480 208 V N 2.334 122.257 119.914 0.015 0.000 2.638 208 V HA 0.251 4.371 4.120 0.000 0.000 0.306 208 V C -0.479 175.614 176.094 -0.003 0.000 1.052 208 V CA -0.719 61.587 62.300 0.010 0.000 0.885 208 V CB 2.010 33.849 31.823 0.027 0.000 0.999 208 V HN 0.829 nan 8.190 nan 0.000 0.424 209 S N 6.573 122.267 115.700 -0.010 0.000 2.465 209 S HA 0.417 4.887 4.470 0.000 0.000 0.280 209 S C -0.602 173.995 174.600 -0.006 0.000 1.232 209 S CA -0.234 57.956 58.200 -0.017 0.000 1.066 209 S CB 0.180 63.363 63.200 -0.027 0.000 0.929 209 S HN 0.693 nan 8.310 nan 0.000 0.494 210 F N 2.463 122.304 119.950 -0.183 0.000 2.396 210 F HA 0.479 5.007 4.527 0.000 0.000 0.343 210 F C 0.642 176.351 175.800 -0.151 0.000 1.104 210 F CA -0.252 57.623 58.000 -0.208 0.000 1.161 210 F CB 0.929 39.725 39.000 -0.341 0.000 1.146 210 F HN 0.602 nan 8.300 nan 0.000 0.522 211 E N 6.481 126.362 120.200 -0.532 0.000 2.642 211 E HA 0.252 4.602 4.350 0.000 0.000 0.284 211 E C -2.573 173.809 176.600 -0.363 0.000 1.039 211 E CA -1.954 54.263 56.400 -0.305 0.000 0.777 211 E CB 1.010 30.585 29.700 -0.208 0.000 1.473 211 E HN 0.349 nan 8.360 nan 0.000 0.388 212 P HA 0.110 nan 4.420 nan 0.000 0.260 212 P C -0.090 177.137 177.300 -0.121 0.000 1.185 212 P CA 0.214 63.228 63.100 -0.143 0.000 0.763 212 P CB 0.382 32.108 31.700 0.044 0.000 0.776 213 I N 5.517 126.006 120.570 -0.135 0.000 2.392 213 I HA 0.351 4.521 4.170 0.000 0.000 0.295 213 I C -2.279 173.788 176.117 -0.083 0.000 0.985 213 I CA -3.117 58.122 61.300 -0.102 0.000 1.221 213 I CB 1.839 39.772 38.000 -0.112 0.000 1.366 213 I HN 0.207 nan 8.210 nan 0.000 0.467 214 P HA 0.086 nan 4.420 nan 0.000 0.264 214 P C -1.010 176.190 177.300 -0.166 0.000 1.183 214 P CA 0.296 63.319 63.100 -0.129 0.000 0.763 214 P CB 0.162 31.790 31.700 -0.121 0.000 0.807 215 I N -0.119 120.298 120.570 -0.254 0.000 2.509 215 I HA 0.500 4.670 4.170 0.000 0.000 0.293 215 I C -0.384 175.471 176.117 -0.437 0.000 1.020 215 I CA -0.815 60.318 61.300 -0.279 0.000 1.088 215 I CB 1.986 39.810 38.000 -0.292 0.000 1.267 215 I HN 0.287 nan 8.210 nan 0.000 0.430 216 H N 4.662 123.537 119.070 -0.326 0.000 2.457 216 H HA 0.380 4.936 4.556 0.000 0.000 0.335 216 H C -1.570 173.499 175.328 -0.432 0.000 1.115 216 H CA -0.446 55.428 56.048 -0.291 0.000 1.219 216 H CB 1.972 31.626 29.762 -0.181 0.000 1.471 216 H HN 0.586 nan 8.280 nan 0.000 0.491 217 Y N 1.439 121.674 120.300 -0.108 0.000 2.342 217 Y HA 0.191 4.741 4.550 0.000 0.000 0.338 217 Y C 0.254 176.092 175.900 -0.104 0.000 0.965 217 Y CA -0.400 57.627 58.100 -0.121 0.000 1.159 217 Y CB 0.993 39.343 38.460 -0.182 0.000 1.157 217 Y HN 0.547 nan 8.280 nan 0.000 0.486 218 c N 1.739 120.377 118.600 0.063 0.000 2.345 218 c HA 0.807 5.377 4.570 0.000 0.000 0.370 218 c C 0.596 174.724 174.090 0.063 0.000 1.209 218 c CA -1.333 55.021 56.329 0.042 0.000 2.133 218 c CB 0.811 43.329 42.510 0.013 0.000 2.293 218 c HN 0.930 nan 8.230 nan 0.000 0.544 219 A N 2.283 125.140 122.820 0.061 0.000 2.540 219 A HA 0.436 4.756 4.320 0.000 0.000 0.239 219 A C -2.105 175.536 177.584 0.096 0.000 1.061 219 A CA -0.190 51.897 52.037 0.084 0.000 0.758 219 A CB -0.810 18.254 19.000 0.105 0.000 0.991 219 A HN 0.761 nan 8.150 nan 0.000 0.502 220 P HA 0.391 nan 4.420 nan 0.000 0.274 220 P C -0.143 177.308 177.300 0.252 0.000 1.231 220 P CA -0.155 63.018 63.100 0.121 0.000 0.790 220 P CB 0.653 32.351 31.700 -0.004 0.000 0.951 221 A N 1.887 124.823 122.820 0.192 0.000 2.563 221 A HA 0.367 4.687 4.320 0.000 0.000 0.256 221 A C 1.464 179.165 177.584 0.194 0.000 1.056 221 A CA 0.890 53.021 52.037 0.157 0.000 0.775 221 A CB -1.705 17.356 19.000 0.101 0.000 0.973 221 A HN 0.951 nan 8.150 nan 0.000 0.516 222 G N 1.021 109.855 108.800 0.056 0.000 2.176 222 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 222 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 222 G C -0.107 174.535 174.900 -0.430 0.000 0.986 222 G CA 0.329 45.318 45.100 -0.184 0.000 0.643 222 G HN 0.798 nan 8.290 nan 0.000 0.522 223 F N 0.280 120.233 119.950 0.005 0.000 2.654 223 F HA 0.874 5.401 4.527 0.000 0.000 0.334 223 F C 0.424 176.228 175.800 0.007 0.000 1.078 223 F CA -0.407 57.595 58.000 0.004 0.000 0.986 223 F CB 1.979 40.981 39.000 0.002 0.000 1.362 223 F HN 0.399 nan 8.300 nan 0.000 0.498 224 A N 0.716 123.670 122.820 0.224 0.000 2.469 224 A HA 0.846 5.167 4.320 0.000 0.000 0.299 224 A C -1.404 176.254 177.584 0.123 0.000 1.098 224 A CA -0.653 51.462 52.037 0.131 0.000 0.737 224 A CB 1.197 20.245 19.000 0.080 0.000 1.312 224 A HN 0.635 nan 8.150 nan 0.000 0.414 225 I N 1.786 122.419 120.570 0.106 0.000 2.330 225 I HA 0.275 4.446 4.170 0.000 0.000 0.289 225 I C -1.070 175.137 176.117 0.149 0.000 1.001 225 I CA -0.618 60.755 61.300 0.121 0.000 1.193 225 I CB 1.256 39.325 38.000 0.116 0.000 1.345 225 I HN 0.360 nan 8.210 nan 0.000 0.461 226 L N 7.276 128.586 121.223 0.144 0.000 2.307 226 L HA 0.433 4.773 4.340 0.000 0.000 0.282 226 L C 0.029 177.085 176.870 0.311 0.000 1.051 226 L CA -0.184 54.758 54.840 0.169 0.000 0.804 226 L CB 1.113 43.211 42.059 0.066 0.000 1.197 226 L HN 0.494 nan 8.230 nan 0.000 0.431 227 K N 2.682 123.225 120.400 0.239 0.000 2.376 227 K HA 0.370 4.690 4.320 0.000 0.000 0.257 227 K C -1.167 175.377 176.600 -0.093 0.000 0.939 227 K CA -0.528 55.794 56.287 0.058 0.000 0.809 227 K CB 1.581 34.078 32.500 -0.005 0.000 1.121 227 K HN 0.686 nan 8.250 nan 0.000 0.425 228 c N 4.395 122.731 118.600 -0.441 0.000 2.514 228 c HA 0.327 4.897 4.570 0.000 0.000 0.392 228 c C 0.910 174.714 174.090 -0.476 0.000 1.294 228 c CA -0.447 55.443 56.329 -0.732 0.000 1.957 228 c CB -0.554 40.992 42.510 -1.605 0.000 2.541 228 c HN 0.910 nan 8.230 nan 0.000 0.569 229 N N 2.826 121.317 118.700 -0.348 0.000 2.282 229 N HA 0.011 4.751 4.740 0.000 0.000 0.185 229 N C 0.070 175.476 175.510 -0.172 0.000 1.099 229 N CA 0.161 53.083 53.050 -0.213 0.000 0.878 229 N CB -0.314 38.091 38.487 -0.137 0.000 0.993 229 N HN 0.747 nan 8.380 nan 0.000 0.481 230 N N 3.053 121.620 118.700 -0.222 0.000 2.374 230 N HA -0.106 4.634 4.740 0.000 0.000 0.269 230 N C 1.217 176.714 175.510 -0.022 0.000 1.310 230 N CA 0.307 53.293 53.050 -0.107 0.000 0.877 230 N CB 0.611 39.042 38.487 -0.094 0.000 1.096 230 N HN 0.265 nan 8.380 nan 0.000 0.484 231 K N 1.426 121.821 120.400 -0.009 0.000 2.152 231 K HA -0.103 4.217 4.320 0.000 0.000 0.206 231 K C 0.199 176.828 176.600 0.048 0.000 1.048 231 K CA 1.326 57.619 56.287 0.010 0.000 0.933 231 K CB -0.117 32.381 32.500 -0.003 0.000 0.721 231 K HN 0.382 nan 8.250 nan 0.000 0.447 232 T N 1.221 115.813 114.554 0.063 0.000 3.374 232 T HA 0.174 4.524 4.350 0.000 0.000 0.267 232 T C -0.951 173.817 174.700 0.113 0.000 0.996 232 T CA -0.683 61.454 62.100 0.060 0.000 0.977 232 T CB -0.348 68.532 68.868 0.019 0.000 1.149 232 T HN 0.128 nan 8.240 nan 0.000 0.517 233 F N 4.759 124.698 119.950 -0.018 0.000 2.578 233 F HA 0.158 4.685 4.527 0.000 0.000 0.381 233 F C 1.395 177.185 175.800 -0.017 0.000 1.069 233 F CA -1.447 56.541 58.000 -0.022 0.000 1.231 233 F CB 0.653 39.624 39.000 -0.048 0.000 1.086 233 F HN 0.210 nan 8.300 nan 0.000 0.564 234 N N 3.574 121.997 118.700 -0.461 0.000 2.459 234 N HA 0.028 4.768 4.740 0.000 0.000 0.181 234 N C 1.422 176.612 175.510 -0.532 0.000 1.046 234 N CA 1.160 53.977 53.050 -0.387 0.000 0.904 234 N CB -0.168 38.201 38.487 -0.197 0.000 0.964 234 N HN 0.888 nan 8.380 nan 0.000 0.444 235 G N -1.087 107.014 108.800 -1.165 0.000 2.259 235 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 235 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 235 G C 0.043 174.703 174.900 -0.400 0.000 1.001 235 G CA 0.408 45.106 45.100 -0.671 0.000 0.627 235 G HN 0.953 nan 8.290 nan 0.000 0.501 236 T N -1.718 112.632 114.554 -0.339 0.000 2.906 236 T HA 0.837 5.187 4.350 0.000 0.000 0.302 236 T C 0.187 174.919 174.700 0.055 0.000 1.002 236 T CA 0.585 62.698 62.100 0.023 0.000 0.988 236 T CB 1.720 70.694 68.868 0.177 0.000 0.972 236 T HN 2.247 nan 8.240 nan 0.000 0.447 237 G N 3.296 112.242 108.800 0.242 0.000 2.362 237 G HA2 0.390 4.351 3.960 0.000 0.000 0.288 237 G HA3 0.390 4.351 3.960 0.000 0.000 0.288 237 G C -3.367 171.771 174.900 0.396 0.000 1.305 237 G CA -0.932 44.325 45.100 0.262 0.000 0.910 237 G HN 0.642 nan 8.290 nan 0.000 0.518 238 P HA 0.402 nan 4.420 nan 0.000 0.271 238 P C -0.282 177.149 177.300 0.217 0.000 1.220 238 P CA 0.010 63.251 63.100 0.236 0.000 0.768 238 P CB 1.292 33.079 31.700 0.146 0.000 0.848 239 c N 4.051 122.712 118.600 0.101 0.000 2.298 239 c HA 0.374 4.944 4.570 0.000 0.000 0.323 239 c C 1.967 176.014 174.090 -0.071 0.000 1.284 239 c CA 0.182 56.396 56.329 -0.191 0.000 1.577 239 c CB -0.202 41.902 42.510 -0.676 0.000 2.249 239 c HN 0.771 nan 8.230 nan 0.000 0.497 240 T N 1.432 115.942 114.554 -0.074 0.000 2.976 240 T HA 0.020 4.370 4.350 0.000 0.000 0.257 240 T C 0.701 175.371 174.700 -0.051 0.000 1.051 240 T CA 0.669 62.750 62.100 -0.033 0.000 1.141 240 T CB -0.290 68.569 68.868 -0.015 0.000 0.881 240 T HN 0.629 nan 8.240 nan 0.000 0.461 241 N N 1.780 120.422 118.700 -0.097 0.000 2.645 241 N HA 0.367 5.107 4.740 0.000 0.000 0.233 241 N C -1.358 174.079 175.510 -0.121 0.000 1.058 241 N CA -0.415 52.580 53.050 -0.091 0.000 0.942 241 N CB 0.913 39.345 38.487 -0.092 0.000 1.210 241 N HN 0.311 nan 8.380 nan 0.000 0.512 242 V N 2.332 122.210 119.914 -0.061 0.000 2.680 242 V HA 0.803 4.923 4.120 0.000 0.000 0.309 242 V C -0.436 175.661 176.094 0.005 0.000 1.052 242 V CA -0.435 61.849 62.300 -0.027 0.000 0.908 242 V CB 1.761 33.628 31.823 0.073 0.000 1.001 242 V HN 0.677 nan 8.190 nan 0.000 0.431 243 S N 3.544 119.256 115.700 0.018 0.000 2.671 243 S HA 0.716 5.186 4.470 0.000 0.000 0.299 243 S C -0.466 174.174 174.600 0.067 0.000 1.116 243 S CA -0.725 57.495 58.200 0.033 0.000 0.912 243 S CB 1.951 65.162 63.200 0.018 0.000 1.130 243 S HN 0.819 nan 8.310 nan 0.000 0.501 244 T N 1.629 116.220 114.554 0.062 0.000 2.795 244 T HA 0.656 5.006 4.350 0.000 0.000 0.282 244 T C -0.002 174.747 174.700 0.082 0.000 0.980 244 T CA -0.544 61.602 62.100 0.076 0.000 1.012 244 T CB 0.947 69.849 68.868 0.057 0.000 0.936 244 T HN 1.052 nan 8.240 nan 0.000 0.457 245 V N 1.907 121.887 119.914 0.110 0.000 2.960 245 V HA 0.576 4.696 4.120 0.000 0.000 0.315 245 V C 0.869 177.016 176.094 0.090 0.000 1.087 245 V CA -0.929 61.438 62.300 0.111 0.000 0.982 245 V CB 2.010 33.937 31.823 0.173 0.000 1.039 245 V HN 0.622 nan 8.190 nan 0.000 0.437 246 Q N 0.781 120.623 119.800 0.069 0.000 2.049 246 Q HA 0.216 4.556 4.340 0.000 0.000 0.198 246 Q C 0.412 176.438 176.000 0.044 0.000 0.971 246 Q CA 1.890 57.722 55.803 0.048 0.000 0.833 246 Q CB 0.015 28.770 28.738 0.029 0.000 0.896 246 Q HN 0.982 nan 8.270 nan 0.000 0.434 247 c N -1.394 117.236 118.600 0.050 0.000 3.236 247 c HA 0.587 5.158 4.570 0.000 0.000 0.312 247 c C 0.118 174.217 174.090 0.016 0.000 1.374 247 c CA -0.890 55.456 56.329 0.029 0.000 1.455 247 c CB 1.051 43.580 42.510 0.031 0.000 1.834 247 c HN 0.535 nan 8.230 nan 0.000 0.460 248 T N -0.622 113.849 114.554 -0.139 0.000 2.748 248 T HA 0.259 4.609 4.350 0.000 0.000 0.304 248 T C 0.327 175.027 174.700 -0.001 0.000 1.041 248 T CA 0.094 61.984 62.100 -0.349 0.000 1.033 248 T CB 0.167 68.597 68.868 -0.731 0.000 0.995 248 T HN 0.899 nan 8.240 nan 0.000 0.536 249 H N -0.403 118.712 119.070 0.076 0.000 2.660 249 H HA 0.306 4.863 4.556 0.000 0.000 0.374 249 H C 0.749 175.986 175.328 -0.152 0.000 1.291 249 H CA -0.484 55.608 56.048 0.073 0.000 1.437 249 H CB -0.317 29.516 29.762 0.119 0.000 1.509 249 H HN 0.931 nan 8.280 nan 0.000 0.614 250 G N 1.313 109.913 108.800 -0.334 0.000 2.356 250 G HA2 0.375 4.335 3.960 0.000 0.000 0.273 250 G HA3 0.375 4.335 3.960 0.000 0.000 0.273 250 G C -0.122 174.546 174.900 -0.387 0.000 1.213 250 G CA -0.552 44.119 45.100 -0.714 0.000 0.955 250 G HN 0.608 nan 8.290 nan 0.000 0.454 251 I N 2.894 123.207 120.570 -0.429 0.000 2.339 251 I HA 0.268 4.438 4.170 0.000 0.000 0.290 251 I C 0.555 176.604 176.117 -0.113 0.000 0.994 251 I CA -0.672 60.499 61.300 -0.216 0.000 1.191 251 I CB 1.566 39.439 38.000 -0.210 0.000 1.343 251 I HN 0.309 nan 8.210 nan 0.000 0.458 252 R N 7.523 128.013 120.500 -0.016 0.000 2.296 252 R HA 0.222 4.562 4.340 0.000 0.000 0.323 252 R C -2.114 174.235 176.300 0.082 0.000 1.067 252 R CA -1.408 54.702 56.100 0.017 0.000 0.946 252 R CB 0.445 30.768 30.300 0.038 0.000 0.991 252 R HN 0.337 nan 8.270 nan 0.000 0.448 253 P HA 0.062 nan 4.420 nan 0.000 0.231 253 P C -0.353 177.141 177.300 0.323 0.000 1.811 253 P CA -0.118 63.029 63.100 0.080 0.000 1.051 253 P CB 0.262 31.921 31.700 -0.067 0.000 1.951 254 V N 3.195 123.320 119.914 0.351 0.000 2.470 254 V HA 0.054 4.174 4.120 0.000 0.000 0.276 254 V C 0.830 177.056 176.094 0.220 0.000 1.040 254 V CA -0.292 62.168 62.300 0.266 0.000 1.008 254 V CB 1.487 33.406 31.823 0.159 0.000 0.990 254 V HN 0.132 nan 8.190 nan 0.000 0.477 255 V N 6.255 126.234 119.914 0.109 0.000 2.364 255 V HA 0.617 4.737 4.120 0.000 0.000 0.272 255 V C 0.267 176.199 176.094 -0.270 0.000 1.036 255 V CA 0.192 62.339 62.300 -0.254 0.000 0.880 255 V CB 1.022 32.454 31.823 -0.652 0.000 0.991 255 V HN 1.109 nan 8.190 nan 0.000 0.460 256 S N 3.180 118.763 115.700 -0.195 0.000 2.588 256 S HA 0.763 5.233 4.470 0.000 0.000 0.269 256 S C -0.579 174.096 174.600 0.125 0.000 1.157 256 S CA -0.463 57.713 58.200 -0.039 0.000 0.824 256 S CB 2.051 65.296 63.200 0.075 0.000 1.126 256 S HN 0.912 nan 8.310 nan 0.000 0.464 257 S N 0.019 115.897 115.700 0.297 0.000 2.664 257 S HA 0.710 5.180 4.470 0.000 0.000 0.304 257 S C 0.456 175.245 174.600 0.315 0.000 1.099 257 S CA -0.017 58.348 58.200 0.276 0.000 1.003 257 S CB 1.242 64.624 63.200 0.304 0.000 1.092 257 S HN 1.056 nan 8.310 nan 0.000 0.525 258 Q N -0.984 118.932 119.800 0.193 0.000 2.540 258 Q HA -0.238 4.102 4.340 0.000 0.000 0.186 258 Q C -0.552 175.523 176.000 0.125 0.000 2.876 258 Q CA 1.905 57.799 55.803 0.152 0.000 0.213 258 Q CB -1.500 27.367 28.738 0.214 0.000 0.199 258 Q HN 0.789 nan 8.270 nan 0.000 0.403 259 L N 1.889 123.162 121.223 0.084 0.000 2.317 259 L HA 0.549 4.889 4.340 0.000 0.000 0.281 259 L C -0.155 176.740 176.870 0.042 0.000 1.024 259 L CA -0.623 54.210 54.840 -0.012 0.000 0.810 259 L CB 1.111 42.972 42.059 -0.331 0.000 1.240 259 L HN 0.114 nan 8.230 nan 0.000 0.427 260 L N 4.454 125.704 121.223 0.044 0.000 2.292 260 L HA 0.514 4.854 4.340 0.000 0.000 0.284 260 L C -0.488 176.401 176.870 0.032 0.000 1.065 260 L CA -0.304 54.564 54.840 0.048 0.000 0.806 260 L CB 1.041 43.134 42.059 0.057 0.000 1.175 260 L HN 0.418 nan 8.230 nan 0.000 0.431 261 L N 3.809 125.051 121.223 0.033 0.000 2.346 261 L HA 0.501 4.842 4.340 0.000 0.000 0.274 261 L C 0.138 177.025 176.870 0.029 0.000 1.007 261 L CA -0.832 54.010 54.840 0.003 0.000 0.818 261 L CB 1.516 43.552 42.059 -0.037 0.000 1.284 261 L HN 0.609 nan 8.230 nan 0.000 0.424 262 N N 0.639 119.349 118.700 0.016 0.000 2.741 262 N HA -0.151 4.589 4.740 0.000 0.000 0.250 262 N C 0.033 175.578 175.510 0.059 0.000 1.115 262 N CA 1.065 54.132 53.050 0.027 0.000 0.724 262 N CB -1.105 37.394 38.487 0.019 0.000 1.090 262 N HN 0.987 nan 8.380 nan 0.000 0.558 263 G N -1.375 107.468 108.800 0.073 0.000 2.702 263 G HA2 0.613 4.573 3.960 0.000 0.000 0.254 263 G HA3 0.613 4.573 3.960 0.000 0.000 0.254 263 G C -0.292 174.667 174.900 0.098 0.000 1.380 263 G CA -0.214 44.952 45.100 0.110 0.000 1.042 263 G HN 0.131 nan 8.290 nan 0.000 0.557 264 S N -0.599 115.175 115.700 0.123 0.000 2.562 264 S HA 0.460 4.930 4.470 0.000 0.000 0.275 264 S C 0.011 174.649 174.600 0.063 0.000 1.281 264 S CA -0.366 57.883 58.200 0.080 0.000 1.045 264 S CB 0.993 64.230 63.200 0.063 0.000 0.962 264 S HN 0.343 nan 8.310 nan 0.000 0.503 265 L N 2.156 123.398 121.223 0.033 0.000 2.379 265 L HA 0.556 4.896 4.340 0.000 0.000 0.269 265 L C 0.689 177.570 176.870 0.018 0.000 1.084 265 L CA -0.865 53.987 54.840 0.020 0.000 0.802 265 L CB 0.685 42.748 42.059 0.007 0.000 1.175 265 L HN 0.692 nan 8.230 nan 0.000 0.448 266 A N 1.579 124.402 122.820 0.006 0.000 2.462 266 A HA 0.116 4.436 4.320 0.000 0.000 0.243 266 A C 0.910 178.493 177.584 -0.003 0.000 1.076 266 A CA -0.125 51.913 52.037 0.002 0.000 0.773 266 A CB 0.192 19.179 19.000 -0.022 0.000 1.010 266 A HN 0.928 nan 8.150 nan 0.000 0.493 267 E N 0.603 120.804 120.200 0.001 0.000 2.158 267 E HA -0.104 4.246 4.350 0.000 0.000 0.191 267 E C 0.931 177.525 176.600 -0.011 0.000 0.982 267 E CA 0.946 57.342 56.400 -0.006 0.000 0.823 267 E CB 0.225 29.922 29.700 -0.006 0.000 0.766 267 E HN 0.750 nan 8.360 nan 0.000 0.468 268 E N 0.606 120.799 120.200 -0.012 0.000 2.933 268 E HA 0.162 4.512 4.350 0.000 0.000 0.301 268 E C 0.395 176.981 176.600 -0.024 0.000 0.836 268 E CA 0.175 56.565 56.400 -0.016 0.000 1.213 268 E CB -0.003 29.688 29.700 -0.014 0.000 2.349 268 E HN 0.069 nan 8.360 nan 0.000 0.558 269 E N 0.766 120.948 120.200 -0.029 0.000 2.239 269 E HA 0.354 4.704 4.350 0.000 0.000 0.261 269 E C -0.358 176.214 176.600 -0.047 0.000 1.016 269 E CA -0.666 55.711 56.400 -0.039 0.000 0.882 269 E CB 1.852 31.527 29.700 -0.041 0.000 1.190 269 E HN -0.106 nan 8.360 nan 0.000 0.415 270 V N 1.674 121.553 119.914 -0.059 0.000 2.720 270 V HA -0.024 4.096 4.120 0.000 0.000 0.307 270 V C 0.011 176.067 176.094 -0.062 0.000 1.071 270 V CA 0.358 62.618 62.300 -0.066 0.000 1.199 270 V CB 0.444 32.216 31.823 -0.085 0.000 0.900 270 V HN 0.310 nan 8.190 nan 0.000 0.494 271 V N 6.194 126.070 119.914 -0.063 0.000 2.555 271 V HA 0.580 4.700 4.120 0.000 0.000 0.302 271 V C -0.173 175.900 176.094 -0.035 0.000 1.038 271 V CA -0.585 61.676 62.300 -0.065 0.000 0.887 271 V CB 1.765 33.524 31.823 -0.106 0.000 0.991 271 V HN 0.789 nan 8.190 nan 0.000 0.434 272 I N 1.928 122.508 120.570 0.016 0.000 2.530 272 I HA 0.827 4.997 4.170 0.000 0.000 0.297 272 I C -0.542 175.729 176.117 0.256 0.000 1.011 272 I CA -0.783 60.595 61.300 0.131 0.000 1.107 272 I CB 2.017 40.121 38.000 0.173 0.000 1.285 272 I HN 0.518 nan 8.210 nan 0.000 0.436 273 R N 3.484 124.126 120.500 0.237 0.000 2.621 273 R HA 0.719 5.059 4.340 0.000 0.000 0.284 273 R C -1.168 175.155 176.300 0.038 0.000 0.998 273 R CA -0.821 55.400 56.100 0.202 0.000 0.895 273 R CB 2.309 32.688 30.300 0.132 0.000 1.195 273 R HN 0.827 nan 8.270 nan 0.000 0.450 274 S N 0.540 116.020 115.700 -0.367 0.000 2.550 274 S HA 0.173 4.643 4.470 0.000 0.000 0.270 274 S C 0.031 174.025 174.600 -1.010 0.000 1.145 274 S CA -0.689 57.009 58.200 -0.837 0.000 0.852 274 S CB 2.193 64.532 63.200 -1.435 0.000 1.119 274 S HN 0.376 nan 8.310 nan 0.000 0.465 275 V N 2.460 121.359 119.914 -1.693 0.000 2.871 275 V HA 0.302 4.422 4.120 0.000 0.000 0.256 275 V C 0.115 175.810 176.094 -0.665 0.000 1.082 275 V CA 1.719 63.123 62.300 -1.493 0.000 1.105 275 V CB -0.622 30.354 31.823 -1.412 0.000 0.713 275 V HN 0.782 nan 8.190 nan 0.000 0.473 276 N N -1.274 117.077 118.700 -0.582 0.000 3.049 276 N HA 0.148 4.888 4.740 0.000 0.000 0.241 276 N C -0.219 175.164 175.510 -0.211 0.000 1.323 276 N CA -0.433 52.440 53.050 -0.295 0.000 0.824 276 N CB 0.122 38.485 38.487 -0.206 0.000 1.557 276 N HN 0.083 nan 8.380 nan 0.000 0.612 277 F N 0.654 120.565 119.950 -0.066 0.000 2.293 277 F HA -0.076 4.451 4.527 0.000 0.000 0.300 277 F C 2.132 178.036 175.800 0.173 0.000 1.086 277 F CA 1.201 59.225 58.000 0.040 0.000 1.375 277 F CB 0.342 39.248 39.000 -0.157 0.000 1.045 277 F HN 0.382 nan 8.300 nan 0.000 0.516 278 T N -1.957 112.736 114.554 0.232 0.000 2.995 278 T HA -0.137 4.213 4.350 0.000 0.000 0.269 278 T C 0.594 175.356 174.700 0.104 0.000 1.091 278 T CA 0.651 62.858 62.100 0.177 0.000 1.128 278 T CB -0.251 68.673 68.868 0.092 0.000 0.891 278 T HN -0.014 nan 8.240 nan 0.000 0.492 279 D N 2.391 122.820 120.400 0.048 0.000 2.347 279 D HA 0.081 4.721 4.640 0.000 0.000 0.235 279 D C 0.990 177.287 176.300 -0.005 0.000 1.149 279 D CA -0.492 53.505 54.000 -0.006 0.000 0.850 279 D CB 0.492 41.258 40.800 -0.057 0.000 1.061 279 D HN 0.116 nan 8.370 nan 0.000 0.487 280 N N 3.496 122.186 118.700 -0.016 0.000 2.443 280 N HA -0.162 4.578 4.740 0.000 0.000 0.184 280 N C 1.143 176.625 175.510 -0.047 0.000 1.037 280 N CA 0.884 53.910 53.050 -0.041 0.000 0.896 280 N CB -0.286 38.156 38.487 -0.075 0.000 0.959 280 N HN 0.288 nan 8.380 nan 0.000 0.442 281 A N -0.223 122.568 122.820 -0.049 0.000 2.218 281 A HA 0.071 4.391 4.320 0.000 0.000 0.209 281 A C 0.640 178.184 177.584 -0.066 0.000 1.168 281 A CA 0.160 52.166 52.037 -0.052 0.000 0.804 281 A CB 0.002 18.972 19.000 -0.050 0.000 0.834 281 A HN 0.020 nan 8.150 nan 0.000 0.482 282 K N 1.332 121.679 120.400 -0.090 0.000 2.172 282 K HA 0.339 4.659 4.320 0.000 0.000 0.276 282 K C -0.381 176.149 176.600 -0.116 0.000 1.013 282 K CA -0.112 56.087 56.287 -0.146 0.000 0.913 282 K CB 0.763 33.110 32.500 -0.255 0.000 1.055 282 K HN 0.107 nan 8.250 nan 0.000 0.461 283 T N 2.941 117.433 114.554 -0.104 0.000 2.930 283 T HA 0.207 4.557 4.350 0.000 0.000 0.306 283 T C 0.762 175.441 174.700 -0.035 0.000 1.045 283 T CA -0.017 62.066 62.100 -0.028 0.000 1.134 283 T CB 0.241 69.120 68.868 0.018 0.000 0.961 283 T HN 0.293 nan 8.240 nan 0.000 0.545 284 I N 3.841 124.446 120.570 0.059 0.000 2.330 284 I HA 0.351 4.521 4.170 0.000 0.000 0.289 284 I C 0.024 176.222 176.117 0.134 0.000 1.001 284 I CA -0.543 60.819 61.300 0.104 0.000 1.193 284 I CB 0.991 39.145 38.000 0.257 0.000 1.345 284 I HN 0.453 nan 8.210 nan 0.000 0.461 285 I N 7.170 127.829 120.570 0.148 0.000 2.325 285 I HA 0.231 4.401 4.170 0.000 0.000 0.291 285 I C -0.229 175.939 176.117 0.084 0.000 1.019 285 I CA -0.603 60.767 61.300 0.117 0.000 1.302 285 I CB 1.290 39.358 38.000 0.114 0.000 1.401 285 I HN 0.206 nan 8.210 nan 0.000 0.485 286 V N 6.681 126.634 119.914 0.066 0.000 2.394 286 V HA 0.253 4.373 4.120 0.000 0.000 0.282 286 V C 0.017 176.115 176.094 0.006 0.000 1.031 286 V CA -0.559 61.762 62.300 0.034 0.000 0.881 286 V CB 1.404 33.248 31.823 0.035 0.000 0.982 286 V HN 0.718 nan 8.190 nan 0.000 0.451 287 Q N 4.593 124.376 119.800 -0.028 0.000 2.368 287 Q HA 0.543 4.883 4.340 0.000 0.000 0.263 287 Q C -1.025 174.953 176.000 -0.037 0.000 1.009 287 Q CA -0.581 55.201 55.803 -0.034 0.000 0.818 287 Q CB 1.288 29.980 28.738 -0.078 0.000 1.239 287 Q HN 0.723 nan 8.270 nan 0.000 0.464 288 L N 2.832 124.039 121.223 -0.026 0.000 2.464 288 L HA 0.160 4.500 4.340 0.000 0.000 0.264 288 L C 1.345 178.196 176.870 -0.032 0.000 1.199 288 L CA -0.376 54.439 54.840 -0.041 0.000 0.818 288 L CB 0.260 42.298 42.059 -0.035 0.000 1.102 288 L HN 0.760 nan 8.230 nan 0.000 0.473 289 N N -1.356 117.319 118.700 -0.042 0.000 2.220 289 N HA 0.022 4.762 4.740 0.000 0.000 0.195 289 N C -0.230 175.264 175.510 -0.027 0.000 1.123 289 N CA -0.128 52.903 53.050 -0.031 0.000 0.874 289 N CB 0.642 39.107 38.487 -0.035 0.000 0.995 289 N HN 0.548 nan 8.380 nan 0.000 0.498 290 T N -0.046 114.489 114.554 -0.032 0.000 2.921 290 T HA 0.352 4.702 4.350 0.000 0.000 0.297 290 T C -0.791 173.901 174.700 -0.014 0.000 1.013 290 T CA -0.510 61.575 62.100 -0.024 0.000 0.990 290 T CB 1.965 70.814 68.868 -0.032 0.000 1.023 290 T HN -0.067 nan 8.240 nan 0.000 0.447 291 S N 1.663 117.361 115.700 -0.003 0.000 2.576 291 S HA 0.480 4.950 4.470 0.000 0.000 0.276 291 S C 0.001 174.611 174.600 0.018 0.000 1.339 291 S CA -0.583 57.622 58.200 0.008 0.000 1.039 291 S CB 0.461 63.663 63.200 0.004 0.000 0.902 291 S HN 0.496 nan 8.310 nan 0.000 0.516 292 V N 3.690 123.628 119.914 0.039 0.000 2.448 292 V HA 0.304 4.424 4.120 0.000 0.000 0.295 292 V C -0.001 176.100 176.094 0.011 0.000 1.025 292 V CA -0.798 61.538 62.300 0.059 0.000 0.859 292 V CB 1.612 33.540 31.823 0.175 0.000 0.988 292 V HN 0.829 nan 8.190 nan 0.000 0.431 293 E N 3.708 123.904 120.200 -0.007 0.000 2.360 293 E HA 0.423 4.773 4.350 0.000 0.000 0.269 293 E C -0.563 175.992 176.600 -0.076 0.000 1.022 293 E CA -0.023 56.353 56.400 -0.041 0.000 0.887 293 E CB 1.717 31.398 29.700 -0.031 0.000 0.990 293 E HN 0.600 nan 8.360 nan 0.000 0.426 294 I N 3.198 123.700 120.570 -0.114 0.000 2.468 294 I HA 0.244 4.414 4.170 0.000 0.000 0.285 294 I C -1.485 174.547 176.117 -0.142 0.000 1.039 294 I CA -0.821 60.388 61.300 -0.152 0.000 1.074 294 I CB 0.866 38.730 38.000 -0.227 0.000 1.228 294 I HN 0.384 nan 8.210 nan 0.000 0.436 295 N N 7.134 125.774 118.700 -0.101 0.000 2.424 295 N HA 0.435 5.175 4.740 0.000 0.000 0.271 295 N C -1.280 174.177 175.510 -0.088 0.000 0.985 295 N CA -0.274 52.724 53.050 -0.088 0.000 0.921 295 N CB 1.581 40.039 38.487 -0.047 0.000 1.149 295 N HN 0.465 nan 8.380 nan 0.000 0.492 296 c N 0.363 118.890 118.600 -0.122 0.000 2.529 296 c HA 0.778 5.348 4.570 0.000 0.000 0.329 296 c C 0.758 174.787 174.090 -0.102 0.000 1.194 296 c CA -0.662 55.603 56.329 -0.107 0.000 1.779 296 c CB 1.750 44.189 42.510 -0.119 0.000 2.322 296 c HN 0.676 nan 8.230 nan 0.000 0.500 297 T N -0.467 114.050 114.554 -0.063 0.000 2.900 297 T HA 0.542 4.892 4.350 0.000 0.000 0.295 297 T C 0.966 175.807 174.700 0.233 0.000 1.044 297 T CA 0.318 62.422 62.100 0.007 0.000 0.995 297 T CB 1.418 70.198 68.868 -0.147 0.000 1.072 297 T HN 0.908 nan 8.240 nan 0.000 0.473 298 G N 1.698 110.650 108.800 0.253 0.000 2.625 298 G HA2 0.368 4.328 3.960 0.000 0.000 0.214 298 G HA3 0.368 4.328 3.960 0.000 0.000 0.214 298 G C 0.752 175.683 174.900 0.052 0.000 1.132 298 G CA 0.515 45.713 45.100 0.162 0.000 0.782 298 G HN 1.039 nan 8.290 nan 0.000 0.538 330 H N -2.113 117.061 119.070 0.174 0.000 3.017 330 H HA 0.698 5.254 4.556 0.000 0.000 0.346 330 H C -1.580 173.846 175.328 0.164 0.000 1.286 330 H CA -0.825 55.316 56.048 0.154 0.000 1.120 330 H CB 1.384 31.203 29.762 0.095 0.000 1.860 330 H HN 0.052 nan 8.280 nan 0.000 0.542 331 c N 1.539 120.271 118.600 0.219 0.000 2.507 331 c HA 0.478 5.048 4.570 0.000 0.000 0.319 331 c C -0.297 173.866 174.090 0.121 0.000 1.208 331 c CA -0.647 55.747 56.329 0.109 0.000 1.619 331 c CB 1.031 43.596 42.510 0.092 0.000 2.230 331 c HN 0.680 nan 8.230 nan 0.000 0.492 332 N N 1.682 120.420 118.700 0.063 0.000 2.362 332 N HA 0.776 5.516 4.740 0.000 0.000 0.298 332 N C -1.185 174.298 175.510 -0.046 0.000 1.048 332 N CA -0.265 52.806 53.050 0.035 0.000 0.858 332 N CB 1.437 39.966 38.487 0.071 0.000 1.218 332 N HN 0.547 nan 8.380 nan 0.000 0.488 333 I N 0.679 121.205 120.570 -0.074 0.000 2.656 333 I HA 0.392 4.562 4.170 0.000 0.000 0.292 333 I C -0.159 175.929 176.117 -0.048 0.000 1.144 333 I CA -1.076 60.159 61.300 -0.107 0.000 1.038 333 I CB 2.047 39.892 38.000 -0.257 0.000 1.244 333 I HN 0.445 nan 8.210 nan 0.000 0.420 334 A N 5.575 128.391 122.820 -0.007 0.000 2.492 334 A HA 0.212 4.532 4.320 0.000 0.000 0.254 334 A C 1.349 178.971 177.584 0.063 0.000 1.091 334 A CA 0.040 52.091 52.037 0.024 0.000 0.768 334 A CB 0.146 19.164 19.000 0.029 0.000 1.028 334 A HN 0.954 nan 8.150 nan 0.000 0.498 335 R N 2.486 123.019 120.500 0.056 0.000 2.092 335 R HA -0.121 4.219 4.340 0.000 0.000 0.231 335 R C 2.067 178.436 176.300 0.114 0.000 1.119 335 R CA 1.595 57.751 56.100 0.092 0.000 0.970 335 R CB -0.211 30.124 30.300 0.059 0.000 0.864 335 R HN 0.828 nan 8.270 nan 0.000 0.440 336 A N 1.338 124.202 122.820 0.073 0.000 1.877 336 A HA -0.174 4.146 4.320 0.000 0.000 0.216 336 A C 1.969 179.587 177.584 0.058 0.000 1.186 336 A CA 1.568 53.640 52.037 0.058 0.000 0.620 336 A CB -0.307 18.714 19.000 0.036 0.000 0.822 336 A HN 0.320 nan 8.150 nan 0.000 0.443 337 K N -1.445 118.995 120.400 0.067 0.000 2.057 337 K HA -0.170 4.150 4.320 0.000 0.000 0.207 337 K C 2.019 178.668 176.600 0.081 0.000 1.049 337 K CA 1.409 57.731 56.287 0.059 0.000 0.931 337 K CB -0.289 32.251 32.500 0.066 0.000 0.714 337 K HN 0.783 nan 8.250 nan 0.000 0.440 338 W N 2.280 123.536 121.300 -0.074 0.000 2.358 338 W HA -0.223 4.437 4.660 0.000 0.000 0.303 338 W C 1.643 178.106 176.519 -0.094 0.000 1.208 338 W CA 1.432 58.710 57.345 -0.112 0.000 1.274 338 W CB -0.202 29.179 29.460 -0.132 0.000 1.138 338 W HN 0.160 nan 8.180 nan 0.000 0.515 339 N N 0.894 119.606 118.700 0.020 0.000 2.069 339 N HA -0.216 4.524 4.740 0.000 0.000 0.191 339 N C 1.278 176.729 175.510 -0.099 0.000 1.031 339 N CA 2.230 55.296 53.050 0.027 0.000 0.852 339 N CB -0.666 37.902 38.487 0.135 0.000 1.018 339 N HN -0.005 nan 8.380 nan 0.000 0.423 340 N N -0.838 117.803 118.700 -0.099 0.000 2.104 340 N HA -0.155 4.585 4.740 0.000 0.000 0.190 340 N C 1.781 177.120 175.510 -0.285 0.000 1.024 340 N CA 1.751 54.716 53.050 -0.141 0.000 0.853 340 N CB -1.053 37.387 38.487 -0.079 0.000 1.008 340 N HN 0.520 nan 8.380 nan 0.000 0.424 341 T N -0.481 113.843 114.554 -0.383 0.000 2.857 341 T HA 0.047 4.397 4.350 0.000 0.000 0.266 341 T C 2.024 176.303 174.700 -0.701 0.000 1.048 341 T CA 0.445 62.250 62.100 -0.492 0.000 1.139 341 T CB -0.330 68.243 68.868 -0.491 0.000 0.874 341 T HN 0.096 nan 8.240 nan 0.000 0.455 342 L N 0.521 121.174 121.223 -0.950 0.000 2.042 342 L HA -0.062 4.278 4.340 0.000 0.000 0.210 342 L C 3.112 179.256 176.870 -1.210 0.000 1.076 342 L CA 1.748 55.913 54.840 -1.126 0.000 0.749 342 L CB -0.565 40.878 42.059 -1.026 0.000 0.893 342 L HN 0.317 nan 8.230 nan 0.000 0.432 343 K N 0.154 119.823 120.400 -1.219 0.000 2.063 343 K HA -0.239 4.081 4.320 0.000 0.000 0.208 343 K C 2.073 178.384 176.600 -0.481 0.000 1.048 343 K CA 1.702 57.370 56.287 -1.032 0.000 0.928 343 K CB -0.012 32.187 32.500 -0.501 0.000 0.713 343 K HN 0.414 nan 8.250 nan 0.000 0.442 344 Q N 0.028 119.604 119.800 -0.375 0.000 2.172 344 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 344 Q C 2.113 177.993 176.000 -0.199 0.000 0.964 344 Q CA 1.072 56.743 55.803 -0.220 0.000 0.855 344 Q CB 0.062 28.685 28.738 -0.192 0.000 0.918 344 Q HN 0.371 nan 8.270 nan 0.000 0.444 345 I N 0.334 120.738 120.570 -0.278 0.000 2.286 345 I HA -0.201 3.969 4.170 0.000 0.000 0.245 345 I C 2.392 178.449 176.117 -0.099 0.000 1.104 345 I CA 0.783 61.970 61.300 -0.188 0.000 1.397 345 I CB -0.367 37.495 38.000 -0.229 0.000 1.072 345 I HN 0.132 nan 8.210 nan 0.000 0.417 346 A N 0.549 123.317 122.820 -0.087 0.000 1.902 346 A HA -0.201 4.119 4.320 0.000 0.000 0.217 346 A C 2.489 180.166 177.584 0.155 0.000 1.181 346 A CA 2.245 54.324 52.037 0.069 0.000 0.623 346 A CB -0.762 18.269 19.000 0.052 0.000 0.818 346 A HN 0.409 nan 8.150 nan 0.000 0.443 347 S N 0.046 115.835 115.700 0.148 0.000 2.370 347 S HA -0.154 4.316 4.470 0.000 0.000 0.226 347 S C 1.975 176.542 174.600 -0.056 0.000 1.033 347 S CA 1.474 59.713 58.200 0.066 0.000 1.011 347 S CB -0.201 63.045 63.200 0.077 0.000 0.852 347 S HN 0.470 nan 8.310 nan 0.000 0.457 348 K N 1.303 121.663 120.400 -0.067 0.000 2.097 348 K HA 0.131 4.451 4.320 0.000 0.000 0.205 348 K C 1.999 178.528 176.600 -0.119 0.000 1.050 348 K CA 0.751 56.979 56.287 -0.099 0.000 0.938 348 K CB -0.702 31.742 32.500 -0.094 0.000 0.718 348 K HN 0.374 nan 8.250 nan 0.000 0.442 349 L N 0.959 122.127 121.223 -0.091 0.000 2.056 349 L HA -0.142 4.198 4.340 0.000 0.000 0.207 349 L C 2.507 179.425 176.870 0.081 0.000 1.078 349 L CA 1.287 56.108 54.840 -0.032 0.000 0.749 349 L CB -0.339 41.581 42.059 -0.231 0.000 0.901 349 L HN 0.211 nan 8.230 nan 0.000 0.433 350 R N 0.037 120.536 120.500 -0.000 0.000 2.153 350 R HA -0.143 4.197 4.340 0.000 0.000 0.218 350 R C 1.862 178.104 176.300 -0.097 0.000 1.072 350 R CA 1.047 57.134 56.100 -0.022 0.000 0.990 350 R CB -0.548 29.667 30.300 -0.141 0.000 0.889 350 R HN 0.362 nan 8.270 nan 0.000 0.452 351 E N 1.130 121.245 120.200 -0.142 0.000 2.209 351 E HA -0.267 4.083 4.350 0.000 0.000 0.196 351 E C 1.869 178.332 176.600 -0.229 0.000 0.993 351 E CA 1.365 57.666 56.400 -0.165 0.000 0.819 351 E CB 0.191 29.798 29.700 -0.155 0.000 0.745 351 E HN 0.358 nan 8.360 nan 0.000 0.477 352 Q N -0.793 118.817 119.800 -0.317 0.000 2.226 352 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 352 Q C 1.069 176.687 176.000 -0.637 0.000 0.945 352 Q CA 1.248 56.679 55.803 -0.620 0.000 0.861 352 Q CB -0.050 28.058 28.738 -1.050 0.000 0.953 352 Q HN 0.324 nan 8.270 nan 0.000 0.490 353 F N -0.728 119.141 119.950 -0.135 0.000 2.731 353 F HA 0.532 5.059 4.527 0.000 0.000 0.298 353 F C 0.548 176.317 175.800 -0.053 0.000 1.106 353 F CA 0.451 58.416 58.000 -0.060 0.000 1.329 353 F CB 1.593 40.610 39.000 0.028 0.000 1.100 353 F HN 0.110 nan 8.300 nan 0.000 0.592 354 G N 0.510 109.344 108.800 0.056 0.000 2.380 354 G HA2 -0.112 3.848 3.960 0.000 0.000 0.250 354 G HA3 -0.112 3.848 3.960 0.000 0.000 0.250 354 G C -0.495 174.385 174.900 -0.033 0.000 1.578 354 G CA -0.958 44.148 45.100 0.009 0.000 0.974 354 G HN 0.172 nan 8.290 nan 0.000 0.680 355 N N 0.408 119.065 118.700 -0.072 0.000 2.609 355 N HA -0.051 4.689 4.740 0.000 0.000 0.190 355 N C 1.273 176.717 175.510 -0.111 0.000 1.157 355 N CA 0.580 53.558 53.050 -0.120 0.000 0.918 355 N CB 0.122 38.543 38.487 -0.111 0.000 0.978 355 N HN 0.357 nan 8.380 nan 0.000 0.448 356 N N 0.141 118.806 118.700 -0.058 0.000 2.235 356 N HA 0.079 4.819 4.740 0.000 0.000 0.209 356 N C -0.681 174.824 175.510 -0.008 0.000 1.122 356 N CA 0.200 53.231 53.050 -0.033 0.000 0.845 356 N CB 0.548 39.026 38.487 -0.015 0.000 1.004 356 N HN -0.005 nan 8.380 nan 0.000 0.499 357 K N 0.352 120.746 120.400 -0.011 0.000 2.201 357 K HA 0.332 4.652 4.320 0.000 0.000 0.278 357 K C -0.373 176.282 176.600 0.091 0.000 1.027 357 K CA -0.184 56.126 56.287 0.038 0.000 0.909 357 K CB 0.752 33.289 32.500 0.062 0.000 1.062 357 K HN -0.101 nan 8.250 nan 0.000 0.465 358 T N 4.048 118.675 114.554 0.121 0.000 2.814 358 T HA 0.242 4.592 4.350 0.000 0.000 0.297 358 T C 0.049 174.865 174.700 0.194 0.000 0.956 358 T CA -0.279 61.939 62.100 0.195 0.000 1.123 358 T CB 0.106 69.051 68.868 0.128 0.000 0.902 358 T HN 0.174 nan 8.240 nan 0.000 0.528 359 I N 4.493 125.247 120.570 0.306 0.000 2.315 359 I HA 0.400 4.570 4.170 0.000 0.000 0.291 359 I C 0.062 176.249 176.117 0.115 0.000 1.006 359 I CA -0.791 60.628 61.300 0.199 0.000 1.265 359 I CB 0.797 38.901 38.000 0.174 0.000 1.387 359 I HN 0.553 nan 8.210 nan 0.000 0.475 360 I N 6.513 127.073 120.570 -0.017 0.000 2.433 360 I HA 0.387 4.557 4.170 0.000 0.000 0.292 360 I C -0.936 175.127 176.117 -0.090 0.000 1.001 360 I CA -0.568 60.744 61.300 0.020 0.000 1.119 360 I CB 1.303 39.328 38.000 0.042 0.000 1.289 360 I HN 0.240 nan 8.210 nan 0.000 0.438 361 F N 5.390 125.561 119.950 0.369 0.000 2.427 361 F HA 0.545 5.072 4.527 0.000 0.000 0.346 361 F C 0.325 176.317 175.800 0.319 0.000 1.120 361 F CA -0.549 57.688 58.000 0.394 0.000 1.033 361 F CB 1.268 40.568 39.000 0.500 0.000 1.126 361 F HN 0.245 nan 8.300 nan 0.000 0.462 362 K N 1.856 122.504 120.400 0.412 0.000 2.400 362 K HA 0.354 4.674 4.320 0.000 0.000 0.246 362 K C -0.751 176.012 176.600 0.272 0.000 0.995 362 K CA -1.206 55.253 56.287 0.286 0.000 0.840 362 K CB 2.409 35.001 32.500 0.154 0.000 1.293 362 K HN 0.700 nan 8.250 nan 0.000 0.445 363 Q N 0.180 120.116 119.800 0.226 0.000 2.492 363 Q HA 0.127 4.467 4.340 0.000 0.000 0.238 363 Q C -0.039 176.019 176.000 0.097 0.000 1.045 363 Q CA -0.338 55.578 55.803 0.190 0.000 0.934 363 Q CB 0.667 29.508 28.738 0.173 0.000 1.276 363 Q HN 0.408 nan 8.270 nan 0.000 0.521 364 S N 0.526 116.267 115.700 0.069 0.000 2.558 364 S HA -0.046 4.424 4.470 0.000 0.000 0.293 364 S C 0.723 175.348 174.600 0.041 0.000 1.292 364 S CA 0.101 58.323 58.200 0.037 0.000 1.063 364 S CB 0.398 63.625 63.200 0.046 0.000 0.831 364 S HN 0.653 nan 8.310 nan 0.000 0.499 365 S N 3.112 118.825 115.700 0.021 0.000 2.453 365 S HA 0.319 4.789 4.470 0.000 0.000 0.231 365 S C 0.905 175.515 174.600 0.017 0.000 1.005 365 S CA 0.756 58.965 58.200 0.016 0.000 0.949 365 S CB -0.599 62.601 63.200 -0.000 0.000 0.774 365 S HN 1.302 nan 8.310 nan 0.000 0.510 366 G N -1.600 107.211 108.800 0.018 0.000 2.369 366 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 366 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 366 G C -0.299 174.606 174.900 0.009 0.000 1.298 366 G CA -0.438 44.672 45.100 0.016 0.000 0.940 366 G HN 1.007 nan 8.290 nan 0.000 0.536 367 G N -0.881 107.921 108.800 0.003 0.000 2.306 367 G HA2 0.414 4.374 3.960 0.000 0.000 0.262 367 G HA3 0.414 4.374 3.960 0.000 0.000 0.262 367 G C -1.049 173.846 174.900 -0.010 0.000 1.263 367 G CA 0.305 45.401 45.100 -0.006 0.000 1.088 367 G HN 1.196 nan 8.290 nan 0.000 0.489 368 D N 1.484 121.870 120.400 -0.024 0.000 2.382 368 D HA 0.379 5.019 4.640 0.000 0.000 0.240 368 D C -1.154 175.135 176.300 -0.019 0.000 1.146 368 D CA -0.924 53.053 54.000 -0.039 0.000 0.897 368 D CB 0.974 41.730 40.800 -0.073 0.000 1.197 368 D HN 0.039 nan 8.370 nan 0.000 0.432 369 P HA -0.125 nan 4.420 nan 0.000 0.218 369 P C 0.662 178.055 177.300 0.153 0.000 1.148 369 P CA 1.168 64.322 63.100 0.091 0.000 0.822 369 P CB 0.313 32.035 31.700 0.037 0.000 0.784 370 E N -1.577 118.579 120.200 -0.073 0.000 2.418 370 E HA -0.073 4.277 4.350 0.000 0.000 0.197 370 E C 1.560 178.080 176.600 -0.133 0.000 1.026 370 E CA 0.630 56.763 56.400 -0.446 0.000 0.862 370 E CB -0.482 28.552 29.700 -1.110 0.000 0.799 370 E HN 0.204 nan 8.360 nan 0.000 0.518 371 I N -0.889 119.657 120.570 -0.041 0.000 3.172 371 I HA -0.038 4.132 4.170 0.000 0.000 0.278 371 I C 1.746 177.902 176.117 0.066 0.000 1.174 371 I CA 0.437 61.746 61.300 0.016 0.000 1.445 371 I CB -0.269 37.725 38.000 -0.011 0.000 1.175 371 I HN -0.055 nan 8.210 nan 0.000 0.447 372 V N 0.612 120.572 119.914 0.078 0.000 2.788 372 V HA -0.042 4.078 4.120 0.000 0.000 0.251 372 V C 1.236 177.422 176.094 0.153 0.000 1.068 372 V CA 1.349 63.708 62.300 0.097 0.000 1.090 372 V CB -0.835 31.038 31.823 0.082 0.000 0.710 372 V HN 0.534 nan 8.190 nan 0.000 0.467 373 T N -2.560 112.116 114.554 0.203 0.000 2.948 373 T HA 0.433 4.783 4.350 0.000 0.000 0.285 373 T C -0.323 174.572 174.700 0.325 0.000 1.019 373 T CA -0.557 61.707 62.100 0.272 0.000 1.013 373 T CB 1.521 70.584 68.868 0.325 0.000 1.117 373 T HN 0.293 nan 8.240 nan 0.000 0.533 374 H N 0.395 119.630 119.070 0.274 0.000 3.017 374 H HA 0.359 4.915 4.556 0.000 0.000 0.276 374 H C -1.277 174.304 175.328 0.421 0.000 1.062 374 H CA -1.092 55.139 56.048 0.306 0.000 1.486 374 H CB -0.215 29.700 29.762 0.256 0.000 1.507 374 H HN 0.682 nan 8.280 nan 0.000 0.508 375 W N 8.645 129.900 121.300 -0.075 0.000 2.529 375 W HA 0.474 5.134 4.660 0.000 0.000 0.321 375 W C -1.928 174.529 176.519 -0.103 0.000 1.047 375 W CA -1.088 56.104 57.345 -0.256 0.000 1.216 375 W CB 0.471 29.744 29.460 -0.310 0.000 1.357 375 W HN 0.526 nan 8.180 nan 0.000 0.489 376 F N 3.301 122.770 119.950 -0.800 0.000 2.817 376 F HA 0.514 5.041 4.527 0.000 0.000 0.317 376 F C -1.254 174.200 175.800 -0.576 0.000 1.168 376 F CA -1.620 55.955 58.000 -0.707 0.000 0.911 376 F CB 0.792 39.500 39.000 -0.486 0.000 1.337 376 F HN 0.445 nan 8.300 nan 0.000 0.464 377 N N 0.718 119.212 118.700 -0.344 0.000 2.314 377 N HA 0.589 5.329 4.740 0.000 0.000 0.304 377 N C -1.905 173.520 175.510 -0.142 0.000 1.073 377 N CA -0.423 52.384 53.050 -0.405 0.000 0.822 377 N CB 2.160 40.276 38.487 -0.618 0.000 1.280 377 N HN 1.050 nan 8.380 nan 0.000 0.489 378 c N 1.190 119.714 118.600 -0.125 0.000 2.642 378 c HA 0.679 5.249 4.570 0.000 0.000 0.344 378 c C 1.165 175.266 174.090 0.019 0.000 1.110 378 c CA 0.708 56.995 56.329 -0.070 0.000 1.298 378 c CB -0.166 42.175 42.510 -0.281 0.000 1.827 378 c HN 1.110 nan 8.230 nan 0.000 0.467 379 G N 3.548 112.341 108.800 -0.012 0.000 2.258 379 G HA2 0.172 4.132 3.960 0.000 0.000 0.274 379 G HA3 0.172 4.132 3.960 0.000 0.000 0.274 379 G C 1.459 176.335 174.900 -0.041 0.000 1.021 379 G CA 1.536 46.633 45.100 -0.005 0.000 0.798 379 G HN 2.941 nan 8.290 nan 0.000 0.507 380 G N -2.008 106.726 108.800 -0.110 0.000 2.176 380 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 380 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 380 G C 0.085 174.756 174.900 -0.383 0.000 0.979 380 G CA 0.856 45.824 45.100 -0.220 0.000 0.641 380 G HN 0.941 nan 8.290 nan 0.000 0.530 381 E N -0.440 119.594 120.200 -0.277 0.000 2.212 381 E HA 0.635 4.985 4.350 0.000 0.000 0.270 381 E C -0.632 175.753 176.600 -0.359 0.000 0.956 381 E CA -0.825 55.419 56.400 -0.260 0.000 0.825 381 E CB 0.922 30.558 29.700 -0.107 0.000 1.167 381 E HN 0.146 nan 8.360 nan 0.000 0.400 382 F N 1.602 121.499 119.950 -0.087 0.000 2.391 382 F HA 0.294 4.821 4.527 0.000 0.000 0.359 382 F C 0.097 175.844 175.800 -0.088 0.000 1.122 382 F CA -0.521 57.436 58.000 -0.073 0.000 1.120 382 F CB 0.410 39.532 39.000 0.204 0.000 1.142 382 F HN 0.250 nan 8.300 nan 0.000 0.483 383 F N 2.769 122.430 119.950 -0.482 0.000 2.404 383 F HA 0.408 4.935 4.527 0.000 0.000 0.339 383 F C -0.674 174.891 175.800 -0.391 0.000 1.105 383 F CA -1.059 56.633 58.000 -0.514 0.000 1.087 383 F CB 0.925 39.147 39.000 -1.297 0.000 1.143 383 F HN 0.255 nan 8.300 nan 0.000 0.491 384 Y N 2.149 122.510 120.300 0.102 0.000 2.555 384 Y HA 0.387 4.937 4.550 0.000 0.000 0.326 384 Y C -0.348 175.675 175.900 0.205 0.000 0.984 384 Y CA -0.892 57.328 58.100 0.201 0.000 1.298 384 Y CB 1.404 39.964 38.460 0.167 0.000 1.094 384 Y HN 0.484 nan 8.280 nan 0.000 0.500 385 c N 4.223 123.040 118.600 0.361 0.000 2.329 385 c HA 0.346 4.916 4.570 0.000 0.000 0.329 385 c C 0.270 174.551 174.090 0.318 0.000 1.275 385 c CA -0.936 55.608 56.329 0.359 0.000 1.726 385 c CB 0.065 42.835 42.510 0.434 0.000 2.291 385 c HN 0.791 nan 8.230 nan 0.000 0.514 386 N N 2.103 120.953 118.700 0.250 0.000 2.427 386 N HA -0.025 4.715 4.740 0.000 0.000 0.269 386 N C 0.905 176.536 175.510 0.200 0.000 1.235 386 N CA 0.382 53.558 53.050 0.210 0.000 0.934 386 N CB 0.954 39.538 38.487 0.162 0.000 1.121 386 N HN 0.844 nan 8.380 nan 0.000 0.480 387 S N 1.362 117.206 115.700 0.240 0.000 2.597 387 S HA 0.022 4.492 4.470 0.000 0.000 0.224 387 S C 1.414 176.181 174.600 0.279 0.000 0.955 387 S CA -0.276 58.077 58.200 0.255 0.000 0.933 387 S CB 0.057 63.505 63.200 0.412 0.000 0.788 387 S HN 0.466 nan 8.310 nan 0.000 0.488 388 T N 3.060 117.745 114.554 0.218 0.000 2.699 388 T HA -0.173 4.177 4.350 0.000 0.000 0.268 388 T C 1.723 176.519 174.700 0.161 0.000 1.036 388 T CA 1.788 64.013 62.100 0.208 0.000 1.147 388 T CB -0.347 68.612 68.868 0.151 0.000 0.862 388 T HN 0.581 nan 8.240 nan 0.000 0.446 389 Q N -0.026 119.823 119.800 0.081 0.000 2.364 389 Q HA 0.127 4.467 4.340 0.000 0.000 0.207 389 Q C 2.083 178.064 176.000 -0.032 0.000 0.970 389 Q CA 0.643 56.464 55.803 0.031 0.000 0.888 389 Q CB -0.150 28.587 28.738 -0.001 0.000 0.951 389 Q HN 0.493 nan 8.270 nan 0.000 0.469 390 L N -1.227 119.906 121.223 -0.150 0.000 2.307 390 L HA 0.069 4.410 4.340 0.000 0.000 0.211 390 L C 0.188 176.846 176.870 -0.354 0.000 1.099 390 L CA 0.376 54.950 54.840 -0.442 0.000 0.816 390 L CB 0.380 41.839 42.059 -1.001 0.000 0.952 390 L HN 0.122 nan 8.230 nan 0.000 0.455 391 F N -0.022 120.076 119.950 0.245 0.000 2.531 391 F HA 0.314 4.841 4.527 0.000 0.000 0.333 391 F C 0.146 176.116 175.800 0.284 0.000 1.292 391 F CA -0.530 57.653 58.000 0.304 0.000 1.184 391 F CB 0.396 39.568 39.000 0.286 0.000 1.426 391 F HN -0.114 nan 8.300 nan 0.000 0.559 392 N N 1.730 120.653 118.700 0.371 0.000 2.679 392 N HA 0.153 4.893 4.740 0.000 0.000 0.240 392 N C -1.369 174.278 175.510 0.228 0.000 1.537 392 N CA -0.075 53.137 53.050 0.270 0.000 0.793 392 N CB 0.625 39.221 38.487 0.181 0.000 1.391 392 N HN 0.275 nan 8.380 nan 0.000 0.524 393 S N -1.104 114.788 115.700 0.320 0.000 2.570 393 S HA 0.722 5.192 4.470 0.000 0.000 0.270 393 S C -0.945 173.772 174.600 0.196 0.000 1.149 393 S CA -0.613 57.697 58.200 0.184 0.000 0.837 393 S CB 1.892 65.215 63.200 0.205 0.000 1.124 393 S HN -0.002 nan 8.310 nan 0.000 0.465 394 T N 1.674 116.147 114.554 -0.134 0.000 2.841 394 T HA 0.611 4.961 4.350 0.000 0.000 0.283 394 T C -1.617 172.854 174.700 -0.382 0.000 1.000 394 T CA -0.266 61.785 62.100 -0.082 0.000 0.977 394 T CB 0.541 69.378 68.868 -0.051 0.000 0.979 394 T HN 0.635 nan 8.240 nan 0.000 0.446 395 W N 1.714 123.031 121.300 0.028 0.000 2.702 395 W HA 0.623 5.283 4.660 0.000 0.000 0.331 395 W C -0.576 175.927 176.519 -0.027 0.000 1.049 395 W CA -1.212 56.048 57.345 -0.141 0.000 1.230 395 W CB 0.517 29.874 29.460 -0.171 0.000 1.408 395 W HN 0.761 nan 8.180 nan 0.000 0.492 396 F N 2.009 122.099 119.950 0.234 0.000 2.975 396 F HA -0.330 4.197 4.527 0.000 0.000 0.319 396 F C 0.107 175.950 175.800 0.073 0.000 0.976 396 F CA 0.225 58.309 58.000 0.139 0.000 1.072 396 F CB -1.676 37.409 39.000 0.141 0.000 1.165 396 F HN 0.408 nan 8.300 nan 0.000 0.758 411 S N 2.101 117.803 115.700 0.002 0.000 3.716 411 S HA 0.397 4.867 4.470 0.000 0.000 0.254 411 S C 0.407 175.012 174.600 0.009 0.000 1.209 411 S CA 1.039 59.243 58.200 0.007 0.000 1.026 411 S CB 0.406 63.609 63.200 0.005 0.000 1.625 411 S HN 0.590 nan 8.310 nan 0.000 0.500 412 D N 0.956 121.362 120.400 0.009 0.000 2.574 412 D HA 0.006 4.646 4.640 0.000 0.000 0.166 412 D C 0.306 176.613 176.300 0.012 0.000 1.445 412 D CA 0.414 54.420 54.000 0.011 0.000 1.453 412 D CB 0.254 41.058 40.800 0.007 0.000 1.814 412 D HN 0.478 nan 8.370 nan 0.000 0.327 413 T N -0.070 114.487 114.554 0.005 0.000 2.856 413 T HA 0.665 5.015 4.350 0.000 0.000 0.283 413 T C 0.223 174.918 174.700 -0.009 0.000 1.008 413 T CA -0.781 61.319 62.100 0.001 0.000 0.997 413 T CB 1.268 70.137 68.868 0.003 0.000 0.992 413 T HN 0.151 nan 8.240 nan 0.000 0.454 414 I N 3.015 123.570 120.570 -0.025 0.000 2.352 414 I HA 0.267 4.437 4.170 0.000 0.000 0.290 414 I C 0.250 176.346 176.117 -0.036 0.000 1.036 414 I CA -0.531 60.743 61.300 -0.044 0.000 1.336 414 I CB 1.165 39.103 38.000 -0.102 0.000 1.407 414 I HN 0.679 nan 8.210 nan 0.000 0.497 415 T N 7.459 122.004 114.554 -0.015 0.000 2.770 415 T HA 0.433 4.783 4.350 0.000 0.000 0.297 415 T C -0.266 174.458 174.700 0.040 0.000 0.997 415 T CA -0.512 61.599 62.100 0.018 0.000 0.949 415 T CB 0.666 69.515 68.868 -0.031 0.000 0.941 415 T HN 0.091 nan 8.240 nan 0.000 0.457 416 L N 6.843 128.113 121.223 0.079 0.000 2.276 416 L HA 0.423 4.763 4.340 0.000 0.000 0.286 416 L C -1.949 175.024 176.870 0.172 0.000 1.061 416 L CA -2.788 52.114 54.840 0.104 0.000 0.807 416 L CB 0.340 42.461 42.059 0.103 0.000 1.177 416 L HN 0.343 nan 8.230 nan 0.000 0.429 417 P HA 0.140 nan 4.420 nan 0.000 0.276 417 P C -0.676 176.744 177.300 0.200 0.000 1.235 417 P CA -0.262 62.938 63.100 0.167 0.000 0.772 417 P CB 1.063 32.834 31.700 0.117 0.000 0.871 418 c N 3.774 122.504 118.600 0.216 0.000 2.719 418 c HA 0.670 5.240 4.570 0.000 0.000 0.327 418 c C 0.294 174.471 174.090 0.144 0.000 1.238 418 c CA -0.333 56.136 56.329 0.234 0.000 1.727 418 c CB 1.851 44.553 42.510 0.319 0.000 2.256 418 c HN 0.633 nan 8.230 nan 0.000 0.489 419 R N 1.476 122.048 120.500 0.121 0.000 2.533 419 R HA 0.625 4.965 4.340 0.000 0.000 0.288 419 R C -1.586 174.685 176.300 -0.048 0.000 1.039 419 R CA -0.360 55.757 56.100 0.029 0.000 0.909 419 R CB 0.995 31.323 30.300 0.046 0.000 1.195 419 R HN 0.722 nan 8.270 nan 0.000 0.438 420 I N 4.284 124.736 120.570 -0.197 0.000 2.342 420 I HA 0.273 4.443 4.170 0.000 0.000 0.291 420 I C -0.001 176.083 176.117 -0.054 0.000 1.010 420 I CA -0.238 60.915 61.300 -0.246 0.000 1.308 420 I CB 1.347 39.099 38.000 -0.413 0.000 1.400 420 I HN 0.415 nan 8.210 nan 0.000 0.488 421 K N 4.778 125.227 120.400 0.082 0.000 2.281 421 K HA 0.434 4.754 4.320 0.000 0.000 0.242 421 K C -0.243 176.449 176.600 0.153 0.000 0.971 421 K CA -0.691 55.609 56.287 0.022 0.000 0.834 421 K CB 1.994 34.343 32.500 -0.252 0.000 1.181 421 K HN 0.356 nan 8.250 nan 0.000 0.435 422 Q N 0.191 120.054 119.800 0.104 0.000 2.402 422 Q HA 0.286 4.626 4.340 0.000 0.000 0.231 422 Q C -0.175 175.933 176.000 0.180 0.000 0.888 422 Q CA 0.485 56.397 55.803 0.183 0.000 0.938 422 Q CB 0.661 29.466 28.738 0.113 0.000 1.086 422 Q HN 0.450 nan 8.270 nan 0.000 0.543 423 I N 2.080 122.692 120.570 0.069 0.000 2.307 423 I HA 0.267 4.437 4.170 0.000 0.000 0.289 423 I C -0.807 175.320 176.117 0.017 0.000 1.021 423 I CA -0.555 60.762 61.300 0.028 0.000 1.224 423 I CB 0.912 38.899 38.000 -0.023 0.000 1.376 423 I HN -0.011 nan 8.210 nan 0.000 0.470 424 I N 5.242 125.839 120.570 0.046 0.000 2.569 424 I HA 0.332 4.502 4.170 0.000 0.000 0.296 424 I C -0.089 176.017 176.117 -0.018 0.000 1.028 424 I CA -0.805 60.513 61.300 0.030 0.000 1.082 424 I CB 1.553 39.532 38.000 -0.035 0.000 1.264 424 I HN 0.480 nan 8.210 nan 0.000 0.429 425 N N 5.841 124.496 118.700 -0.074 0.000 2.497 425 N HA 0.316 5.056 4.740 0.000 0.000 0.271 425 N C -0.171 175.303 175.510 -0.059 0.000 1.142 425 N CA -0.242 52.756 53.050 -0.085 0.000 0.965 425 N CB 1.252 39.665 38.487 -0.123 0.000 1.077 425 N HN 0.498 nan 8.380 nan 0.000 0.462 426 M N 1.958 121.550 119.600 -0.013 0.000 2.245 426 M HA 0.038 4.518 4.480 0.000 0.000 0.344 426 M C 1.482 177.801 176.300 0.032 0.000 1.170 426 M CA 0.002 55.310 55.300 0.014 0.000 1.135 426 M CB 0.853 33.424 32.600 -0.048 0.000 1.574 426 M HN 0.698 nan 8.290 nan 0.000 0.452 427 W N 1.186 122.488 121.300 0.004 0.000 2.872 427 W HA 0.115 4.775 4.660 0.000 0.000 0.266 427 W C 0.987 177.524 176.519 0.028 0.000 1.276 427 W CA 0.135 57.481 57.345 0.000 0.000 1.471 427 W CB -0.819 28.676 29.460 0.060 0.000 1.071 427 W HN 0.539 nan 8.180 nan 0.000 0.619 428 c N 1.447 119.650 118.600 -0.662 0.000 2.485 428 c HA 0.100 4.670 4.570 0.000 0.000 0.278 428 c C 1.122 175.101 174.090 -0.185 0.000 1.356 428 c CA 1.249 57.220 56.329 -0.596 0.000 1.747 428 c CB -0.814 41.151 42.510 -0.908 0.000 2.001 428 c HN 0.305 nan 8.230 nan 0.000 0.501 429 K N -1.501 118.807 120.400 -0.153 0.000 2.533 429 K HA 0.580 4.900 4.320 0.000 0.000 0.284 429 K C -1.337 175.233 176.600 -0.050 0.000 1.025 429 K CA -0.694 55.553 56.287 -0.067 0.000 0.900 429 K CB 0.981 33.440 32.500 -0.069 0.000 1.519 429 K HN -0.252 nan 8.250 nan 0.000 0.432 430 V N 0.899 120.795 119.914 -0.030 0.000 2.521 430 V HA 0.522 4.642 4.120 0.000 0.000 0.286 430 V C 0.595 176.668 176.094 -0.034 0.000 1.034 430 V CA 1.290 63.574 62.300 -0.028 0.000 1.045 430 V CB -0.010 31.800 31.823 -0.020 0.000 0.974 430 V HN 0.966 nan 8.190 nan 0.000 0.480 431 G N 4.563 113.342 108.800 -0.036 0.000 2.315 431 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 431 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 431 G C -1.762 173.116 174.900 -0.036 0.000 1.300 431 G CA -0.856 44.222 45.100 -0.036 0.000 0.843 431 G HN 0.619 nan 8.290 nan 0.000 0.527 432 K N -0.747 119.631 120.400 -0.037 0.000 2.464 432 K HA 0.839 5.159 4.320 0.000 0.000 0.253 432 K C -0.613 175.958 176.600 -0.049 0.000 0.933 432 K CA 0.075 56.340 56.287 -0.038 0.000 0.801 432 K CB 2.115 34.590 32.500 -0.042 0.000 1.271 432 K HN 1.345 nan 8.250 nan 0.000 0.430 433 A N 3.485 126.276 122.820 -0.049 0.000 2.414 433 A HA 0.740 5.060 4.320 0.000 0.000 0.306 433 A C -1.374 176.101 177.584 -0.181 0.000 1.054 433 A CA -0.740 51.214 52.037 -0.138 0.000 0.724 433 A CB 1.218 20.144 19.000 -0.124 0.000 1.267 433 A HN 0.745 nan 8.150 nan 0.000 0.418 434 M N 2.462 121.887 119.600 -0.292 0.000 2.243 434 M HA 0.665 5.145 4.480 0.000 0.000 0.324 434 M C -2.015 174.075 176.300 -0.350 0.000 1.031 434 M CA -0.375 54.807 55.300 -0.197 0.000 0.949 434 M CB 1.029 33.570 32.600 -0.097 0.000 1.615 434 M HN 0.728 nan 8.290 nan 0.000 0.430 435 Y N 2.060 122.407 120.300 0.079 0.000 2.528 435 Y HA 0.745 5.295 4.550 0.000 0.000 0.335 435 Y C 0.417 176.360 175.900 0.072 0.000 1.093 435 Y CA -0.834 57.328 58.100 0.103 0.000 1.134 435 Y CB 1.666 40.241 38.460 0.191 0.000 1.253 435 Y HN 0.762 nan 8.280 nan 0.000 0.478 436 A N 2.490 125.444 122.820 0.222 0.000 2.351 436 A HA 0.518 4.838 4.320 0.000 0.000 0.257 436 A C -2.489 175.167 177.584 0.119 0.000 1.087 436 A CA -1.461 50.652 52.037 0.127 0.000 0.798 436 A CB -0.423 18.634 19.000 0.094 0.000 1.033 436 A HN 0.472 nan 8.150 nan 0.000 0.488 437 P HA 0.241 nan 4.420 nan 0.000 0.271 437 P C -2.478 174.845 177.300 0.038 0.000 1.233 437 P CA -0.795 62.335 63.100 0.049 0.000 0.789 437 P CB -0.459 31.259 31.700 0.029 0.000 0.951 438 P HA 0.108 nan 4.420 nan 0.000 0.269 438 P C 0.394 177.700 177.300 0.010 0.000 1.215 438 P CA 0.227 63.330 63.100 0.004 0.000 0.780 438 P CB 0.143 31.831 31.700 -0.020 0.000 0.898 439 I N -2.374 118.202 120.570 0.011 0.000 4.227 439 I HA 0.276 4.446 4.170 0.000 0.000 0.334 439 I C 0.429 176.552 176.117 0.010 0.000 1.341 439 I CA 0.059 61.366 61.300 0.012 0.000 1.123 439 I CB 0.444 38.453 38.000 0.014 0.000 1.097 439 I HN 0.105 nan 8.210 nan 0.000 0.399 440 S N 1.223 116.929 115.700 0.010 0.000 2.489 440 S HA 0.624 5.094 4.470 0.000 0.000 0.291 440 S C 1.010 175.619 174.600 0.015 0.000 1.151 440 S CA -0.150 58.057 58.200 0.012 0.000 1.082 440 S CB 1.557 64.765 63.200 0.014 0.000 1.019 440 S HN 0.392 nan 8.310 nan 0.000 0.492 441 G N 2.299 111.108 108.800 0.015 0.000 2.985 441 G HA2 0.156 4.116 3.960 0.000 0.000 0.209 441 G HA3 0.156 4.116 3.960 0.000 0.000 0.209 441 G C 0.337 175.252 174.900 0.024 0.000 1.165 441 G CA -0.028 45.083 45.100 0.018 0.000 0.776 441 G HN 0.678 nan 8.290 nan 0.000 0.541 442 Q N 0.930 120.745 119.800 0.025 0.000 3.075 442 Q HA 0.248 4.588 4.340 0.000 0.000 0.318 442 Q C -0.789 175.232 176.000 0.035 0.000 0.907 442 Q CA -0.459 55.361 55.803 0.028 0.000 0.882 442 Q CB 1.080 29.829 28.738 0.019 0.000 1.386 442 Q HN 0.185 nan 8.270 nan 0.000 0.408 443 I N 1.320 121.926 120.570 0.060 0.000 2.337 443 I HA 0.349 4.519 4.170 0.000 0.000 0.291 443 I C 0.126 176.290 176.117 0.079 0.000 1.046 443 I CA -0.104 61.252 61.300 0.094 0.000 1.324 443 I CB 0.549 38.663 38.000 0.190 0.000 1.409 443 I HN 0.227 nan 8.210 nan 0.000 0.494 444 R N 4.495 125.012 120.500 0.029 0.000 2.574 444 R HA 0.630 4.970 4.340 0.000 0.000 0.288 444 R C -1.856 174.416 176.300 -0.048 0.000 1.004 444 R CA -0.104 55.989 56.100 -0.012 0.000 0.895 444 R CB 1.686 31.980 30.300 -0.011 0.000 1.191 444 R HN 0.726 nan 8.270 nan 0.000 0.444 445 c N 2.125 120.670 118.600 -0.091 0.000 2.609 445 c HA 0.718 5.288 4.570 0.000 0.000 0.313 445 c C -0.827 173.191 174.090 -0.120 0.000 1.175 445 c CA -0.854 55.409 56.329 -0.111 0.000 1.434 445 c CB 1.887 44.306 42.510 -0.153 0.000 2.005 445 c HN 0.881 nan 8.230 nan 0.000 0.471 446 S N 2.191 117.831 115.700 -0.099 0.000 2.519 446 S HA 0.848 5.318 4.470 0.000 0.000 0.309 446 S C -0.722 173.816 174.600 -0.102 0.000 1.100 446 S CA -0.312 57.829 58.200 -0.098 0.000 1.059 446 S CB 1.376 64.537 63.200 -0.065 0.000 1.008 446 S HN 0.697 nan 8.310 nan 0.000 0.478 447 S N 2.430 118.053 115.700 -0.128 0.000 2.638 447 S HA 0.578 5.048 4.470 0.000 0.000 0.302 447 S C -0.864 173.682 174.600 -0.089 0.000 1.096 447 S CA -1.002 57.129 58.200 -0.115 0.000 0.953 447 S CB 1.029 64.129 63.200 -0.167 0.000 1.107 447 S HN 0.783 nan 8.310 nan 0.000 0.503 448 N N 1.615 120.279 118.700 -0.059 0.000 2.425 448 N HA 0.411 5.151 4.740 0.000 0.000 0.268 448 N C -0.792 174.698 175.510 -0.033 0.000 0.991 448 N CA -0.289 52.739 53.050 -0.038 0.000 0.931 448 N CB 0.716 39.194 38.487 -0.016 0.000 1.130 448 N HN 0.499 nan 8.380 nan 0.000 0.493 449 I N 1.554 122.106 120.570 -0.030 0.000 2.517 449 I HA -0.007 4.163 4.170 0.000 0.000 0.285 449 I C 1.446 177.581 176.117 0.030 0.000 1.106 449 I CA 0.316 61.614 61.300 -0.003 0.000 1.402 449 I CB 0.395 38.413 38.000 0.030 0.000 1.399 449 I HN 0.580 nan 8.210 nan 0.000 0.535 450 T N 0.884 115.457 114.554 0.032 0.000 3.004 450 T HA 0.447 4.797 4.350 0.000 0.000 0.266 450 T C 0.443 175.165 174.700 0.037 0.000 0.986 450 T CA -0.039 62.081 62.100 0.033 0.000 0.902 450 T CB 0.639 69.530 68.868 0.039 0.000 1.118 450 T HN 0.728 nan 8.240 nan 0.000 0.522 451 G N 0.452 109.282 108.800 0.049 0.000 2.559 451 G HA2 0.610 4.571 3.960 0.000 0.000 0.291 451 G HA3 0.610 4.571 3.960 0.000 0.000 0.291 451 G C -2.334 172.614 174.900 0.080 0.000 1.424 451 G CA -0.945 44.186 45.100 0.051 0.000 0.786 451 G HN 0.290 nan 8.290 nan 0.000 0.485 452 L N -0.533 120.743 121.223 0.087 0.000 2.376 452 L HA 0.615 4.955 4.340 0.000 0.000 0.258 452 L C -0.876 176.053 176.870 0.099 0.000 1.013 452 L CA -0.947 53.968 54.840 0.126 0.000 0.822 452 L CB 2.498 44.668 42.059 0.185 0.000 1.388 452 L HN 0.322 nan 8.230 nan 0.000 0.413 453 L N 3.241 124.519 121.223 0.092 0.000 2.298 453 L HA 0.591 4.931 4.340 0.000 0.000 0.284 453 L C -0.834 176.076 176.870 0.067 0.000 1.013 453 L CA -0.263 54.622 54.840 0.075 0.000 0.824 453 L CB 1.604 43.696 42.059 0.055 0.000 1.221 453 L HN 0.360 nan 8.230 nan 0.000 0.418 454 L N 2.461 123.744 121.223 0.099 0.000 2.341 454 L HA 0.734 5.075 4.340 0.000 0.000 0.267 454 L C -0.365 176.589 176.870 0.140 0.000 1.009 454 L CA -0.519 54.397 54.840 0.127 0.000 0.819 454 L CB 2.608 44.797 42.059 0.218 0.000 1.323 454 L HN 0.497 nan 8.230 nan 0.000 0.425 455 T N 0.034 114.664 114.554 0.127 0.000 2.876 455 T HA 0.535 4.885 4.350 0.000 0.000 0.289 455 T C -0.672 174.067 174.700 0.065 0.000 1.014 455 T CA -0.884 61.269 62.100 0.089 0.000 0.986 455 T CB 1.880 70.757 68.868 0.016 0.000 1.021 455 T HN 0.615 nan 8.240 nan 0.000 0.458 456 R N 0.647 121.120 120.500 -0.044 0.000 2.474 456 R HA 0.615 4.955 4.340 0.000 0.000 0.295 456 R C -1.455 174.661 176.300 -0.307 0.000 0.980 456 R CA -0.836 55.026 56.100 -0.396 0.000 0.934 456 R CB 0.469 30.311 30.300 -0.763 0.000 1.101 456 R HN 0.316 nan 8.270 nan 0.000 0.469 457 D N 2.196 122.385 120.400 -0.350 0.000 2.417 457 D HA 0.144 4.784 4.640 0.000 0.000 0.250 457 D C 0.757 176.918 176.300 -0.231 0.000 1.166 457 D CA 0.480 54.342 54.000 -0.230 0.000 0.881 457 D CB 1.322 42.000 40.800 -0.203 0.000 1.164 457 D HN 0.702 nan 8.370 nan 0.000 0.467 458 G N 1.087 109.795 108.800 -0.153 0.000 2.679 458 G HA2 0.555 4.515 3.960 0.000 0.000 0.202 458 G HA3 0.555 4.515 3.960 0.000 0.000 0.202 458 G C 0.320 175.155 174.900 -0.108 0.000 1.566 458 G CA 0.088 45.113 45.100 -0.126 0.000 1.074 458 G HN 0.837 nan 8.290 nan 0.000 0.564 459 G N -1.940 106.815 108.800 -0.075 0.000 2.617 459 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 459 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 459 G C -0.207 174.663 174.900 -0.051 0.000 1.214 459 G CA -0.027 45.037 45.100 -0.060 0.000 0.796 459 G HN 0.612 nan 8.290 nan 0.000 0.654 460 N N 0.020 118.698 118.700 -0.038 0.000 2.362 460 N HA 0.176 4.916 4.740 0.000 0.000 0.211 460 N C 1.080 176.572 175.510 -0.030 0.000 1.170 460 N CA 0.741 53.773 53.050 -0.029 0.000 0.828 460 N CB 0.945 39.419 38.487 -0.022 0.000 1.034 460 N HN 0.828 nan 8.380 nan 0.000 0.475 461 S N 1.932 117.609 115.700 -0.038 0.000 2.457 461 S HA -0.004 4.466 4.470 0.000 0.000 0.294 461 S C 1.075 175.655 174.600 -0.034 0.000 1.201 461 S CA -0.720 57.458 58.200 -0.037 0.000 1.112 461 S CB -0.134 63.038 63.200 -0.046 0.000 1.018 461 S HN 0.335 nan 8.310 nan 0.000 0.511 462 N N 4.721 123.407 118.700 -0.024 0.000 2.485 462 N HA -0.069 4.671 4.740 0.000 0.000 0.199 462 N C 0.145 175.645 175.510 -0.017 0.000 1.236 462 N CA 0.020 53.059 53.050 -0.018 0.000 0.852 462 N CB -0.724 37.756 38.487 -0.012 0.000 1.018 462 N HN 0.645 nan 8.380 nan 0.000 0.457 463 N N 1.057 119.744 118.700 -0.022 0.000 2.441 463 N HA -0.042 4.698 4.740 0.000 0.000 0.251 463 N C -0.527 174.972 175.510 -0.018 0.000 1.242 463 N CA 0.247 53.285 53.050 -0.019 0.000 0.898 463 N CB 0.547 39.019 38.487 -0.025 0.000 1.100 463 N HN 0.304 nan 8.380 nan 0.000 0.443 464 E N 0.976 121.172 120.200 -0.007 0.000 2.368 464 E HA 0.066 4.416 4.350 0.000 0.000 0.283 464 E C -0.683 175.921 176.600 0.007 0.000 1.476 464 E CA -0.266 56.135 56.400 0.001 0.000 1.786 464 E CB 0.124 29.829 29.700 0.009 0.000 1.518 464 E HN 0.422 nan 8.360 nan 0.000 0.456 465 S N 0.112 115.803 115.700 -0.015 0.000 2.540 465 S HA 0.423 4.893 4.470 0.000 0.000 0.275 465 S C -0.632 173.917 174.600 -0.086 0.000 1.123 465 S CA -1.130 57.060 58.200 -0.016 0.000 0.907 465 S CB 2.326 65.522 63.200 -0.007 0.000 1.081 465 S HN -0.034 nan 8.310 nan 0.000 0.476 466 E N 1.754 121.890 120.200 -0.106 0.000 2.171 466 E HA 0.497 4.847 4.350 0.000 0.000 0.271 466 E C -0.953 175.405 176.600 -0.404 0.000 0.916 466 E CA -0.519 55.681 56.400 -0.334 0.000 0.774 466 E CB 1.912 31.365 29.700 -0.411 0.000 1.128 466 E HN 0.664 nan 8.360 nan 0.000 0.403 467 I N 2.959 123.210 120.570 -0.531 0.000 2.331 467 I HA 0.269 4.439 4.170 0.000 0.000 0.292 467 I C -0.453 175.287 176.117 -0.628 0.000 0.998 467 I CA -0.269 60.800 61.300 -0.386 0.000 1.267 467 I CB 0.404 38.281 38.000 -0.205 0.000 1.386 467 I HN 0.279 nan 8.210 nan 0.000 0.476 468 F N 5.324 125.193 119.950 -0.135 0.000 2.507 468 F HA 0.660 5.187 4.527 0.000 0.000 0.325 468 F C 0.264 176.101 175.800 0.062 0.000 1.116 468 F CA -0.670 57.299 58.000 -0.052 0.000 0.930 468 F CB 1.476 40.444 39.000 -0.053 0.000 1.146 468 F HN 0.247 nan 8.300 nan 0.000 0.447 469 R N 2.793 123.389 120.500 0.158 0.000 2.803 469 R HA 0.492 4.832 4.340 0.000 0.000 0.276 469 R C -2.803 173.430 176.300 -0.111 0.000 0.978 469 R CA -2.164 53.951 56.100 0.025 0.000 0.939 469 R CB 1.977 32.278 30.300 0.002 0.000 1.179 469 R HN 0.266 nan 8.270 nan 0.000 0.472 470 P HA 0.067 nan 4.420 nan 0.000 0.268 470 P C -0.555 176.668 177.300 -0.130 0.000 1.205 470 P CA 0.135 62.982 63.100 -0.422 0.000 0.771 470 P CB 1.279 32.570 31.700 -0.682 0.000 0.858 471 G N 0.456 109.227 108.800 -0.049 0.000 3.259 471 G HA2 0.737 4.697 3.960 0.000 0.000 0.178 471 G HA3 0.737 4.697 3.960 0.000 0.000 0.178 471 G C -0.123 174.794 174.900 0.030 0.000 1.129 471 G CA -0.360 44.740 45.100 0.000 0.000 0.816 471 G HN 0.805 nan 8.290 nan 0.000 0.634 472 G N -2.902 105.914 108.800 0.028 0.000 2.566 472 G HA2 0.469 4.429 3.960 0.000 0.000 0.599 472 G HA3 0.469 4.429 3.960 0.000 0.000 0.599 472 G C 0.805 175.721 174.900 0.027 0.000 1.292 472 G CA 0.868 45.986 45.100 0.030 0.000 0.922 472 G HN 2.531 nan 8.290 nan 0.000 0.514 473 G N -1.143 107.672 108.800 0.025 0.000 2.699 473 G HA2 -0.005 3.956 3.960 0.000 0.000 0.198 473 G HA3 -0.005 3.956 3.960 0.000 0.000 0.198 473 G C 0.150 175.073 174.900 0.039 0.000 1.033 473 G CA 1.034 46.154 45.100 0.033 0.000 0.728 473 G HN 1.617 nan 8.290 nan 0.000 0.484 474 D N 1.500 121.902 120.400 0.003 0.000 2.393 474 D HA 0.487 5.127 4.640 0.000 0.000 0.232 474 D C 1.691 177.924 176.300 -0.112 0.000 1.192 474 D CA -0.491 53.502 54.000 -0.012 0.000 0.882 474 D CB 0.875 41.659 40.800 -0.027 0.000 1.038 474 D HN 0.016 nan 8.370 nan 0.000 0.499 475 M N 3.152 122.691 119.600 -0.102 0.000 2.446 475 M HA -0.045 4.436 4.480 0.000 0.000 0.263 475 M C 1.800 177.579 176.300 -0.869 0.000 1.066 475 M CA 0.989 55.983 55.300 -0.509 0.000 1.087 475 M CB -0.303 32.052 32.600 -0.409 0.000 1.406 475 M HN 0.347 nan 8.290 nan 0.000 0.459 476 R N -0.168 120.086 120.500 -0.409 0.000 2.105 476 R HA -0.168 4.172 4.340 0.000 0.000 0.239 476 R C 1.582 177.761 176.300 -0.202 0.000 1.135 476 R CA 1.421 57.360 56.100 -0.269 0.000 0.967 476 R CB -0.485 29.724 30.300 -0.152 0.000 0.861 476 R HN 0.399 nan 8.270 nan 0.000 0.442 477 D N 0.107 120.403 120.400 -0.174 0.000 2.144 477 D HA -0.123 4.517 4.640 0.000 0.000 0.199 477 D C 1.409 177.633 176.300 -0.127 0.000 0.984 477 D CA 0.967 54.928 54.000 -0.066 0.000 0.834 477 D CB -0.361 40.441 40.800 0.003 0.000 0.955 477 D HN 0.325 nan 8.370 nan 0.000 0.465 478 N N 0.113 118.609 118.700 -0.341 0.000 2.069 478 N HA -0.159 4.581 4.740 0.000 0.000 0.191 478 N C 2.004 177.511 175.510 -0.005 0.000 1.031 478 N CA 1.040 53.897 53.050 -0.323 0.000 0.852 478 N CB -0.255 37.791 38.487 -0.735 0.000 1.018 478 N HN 0.421 nan 8.380 nan 0.000 0.423 479 W N 1.335 122.681 121.300 0.076 0.000 2.418 479 W HA 0.039 4.699 4.660 0.000 0.000 0.292 479 W C 2.538 179.097 176.519 0.066 0.000 1.213 479 W CA -0.492 56.898 57.345 0.076 0.000 1.283 479 W CB -0.270 29.239 29.460 0.082 0.000 1.119 479 W HN -0.029 nan 8.180 nan 0.000 0.542 480 R N 1.049 121.671 120.500 0.204 0.000 2.117 480 R HA -0.201 4.139 4.340 0.000 0.000 0.243 480 R C 2.449 178.830 176.300 0.134 0.000 1.143 480 R CA 2.150 58.293 56.100 0.071 0.000 0.968 480 R CB -0.729 29.502 30.300 -0.115 0.000 0.863 480 R HN 0.192 nan 8.270 nan 0.000 0.444 481 S N 0.216 116.002 115.700 0.143 0.000 2.442 481 S HA -0.107 4.363 4.470 0.000 0.000 0.236 481 S C 1.447 176.270 174.600 0.371 0.000 1.007 481 S CA 1.004 59.310 58.200 0.178 0.000 0.965 481 S CB 0.053 63.323 63.200 0.118 0.000 0.773 481 S HN 0.253 nan 8.310 nan 0.000 0.504 482 E N 0.660 121.079 120.200 0.365 0.000 2.372 482 E HA 0.314 4.664 4.350 0.000 0.000 0.201 482 E C 1.667 178.473 176.600 0.344 0.000 0.938 482 E CA 0.259 56.896 56.400 0.395 0.000 0.944 482 E CB -0.059 29.846 29.700 0.342 0.000 0.937 482 E HN 0.511 nan 8.360 nan 0.000 0.495 483 L N 1.190 122.583 121.223 0.283 0.000 2.607 483 L HA 0.042 4.382 4.340 0.000 0.000 0.228 483 L C 2.058 179.023 176.870 0.159 0.000 1.123 483 L CA -0.036 54.963 54.840 0.264 0.000 0.890 483 L CB -0.298 41.863 42.059 0.171 0.000 1.103 483 L HN 0.146 nan 8.230 nan 0.000 0.468 484 Y N 1.092 121.454 120.300 0.103 0.000 2.298 484 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 484 Y C 2.093 178.057 175.900 0.106 0.000 1.164 484 Y CA 1.385 59.489 58.100 0.008 0.000 1.229 484 Y CB -0.848 37.549 38.460 -0.105 0.000 0.977 484 Y HN 0.208 nan 8.280 nan 0.000 0.538 485 K N -0.982 118.991 120.400 -0.712 0.000 2.404 485 K HA 0.148 4.468 4.320 0.000 0.000 0.194 485 K C -1.063 175.305 176.600 -0.388 0.000 1.023 485 K CA -0.131 55.783 56.287 -0.621 0.000 1.094 485 K CB -0.235 31.670 32.500 -0.991 0.000 0.841 485 K HN 0.349 nan 8.250 nan 0.000 0.523 486 Y N 1.960 122.336 120.300 0.127 0.000 2.509 486 Y HA 0.364 4.914 4.550 0.000 0.000 0.341 486 Y C -0.320 175.727 175.900 0.245 0.000 1.038 486 Y CA -1.093 57.144 58.100 0.228 0.000 1.089 486 Y CB 1.988 40.497 38.460 0.082 0.000 1.241 486 Y HN -0.053 nan 8.280 nan 0.000 0.468 487 K N -0.242 120.319 120.400 0.268 0.000 2.536 487 K HA 0.768 5.088 4.320 0.000 0.000 0.269 487 K C -2.168 174.435 176.600 0.005 0.000 0.965 487 K CA -1.088 55.204 56.287 0.009 0.000 0.860 487 K CB 2.474 34.787 32.500 -0.312 0.000 1.423 487 K HN 0.468 nan 8.250 nan 0.000 0.438 488 V N 2.037 121.936 119.914 -0.025 0.000 2.398 488 V HA 0.565 4.685 4.120 0.000 0.000 0.286 488 V C -1.257 174.875 176.094 0.063 0.000 1.026 488 V CA -0.484 61.817 62.300 0.002 0.000 0.868 488 V CB 1.399 33.160 31.823 -0.104 0.000 0.982 488 V HN 0.609 nan 8.190 nan 0.000 0.443 489 V N 6.981 126.987 119.914 0.153 0.000 2.656 489 V HA 0.529 4.649 4.120 0.000 0.000 0.307 489 V C -0.057 176.182 176.094 0.243 0.000 1.051 489 V CA -1.019 61.379 62.300 0.163 0.000 0.893 489 V CB 2.000 33.847 31.823 0.040 0.000 0.999 489 V HN 1.040 nan 8.190 nan 0.000 0.426 490 K N 5.764 126.257 120.400 0.156 0.000 2.412 490 K HA 0.267 4.587 4.320 0.000 0.000 0.284 490 K C 0.454 176.967 176.600 -0.143 0.000 1.046 490 K CA 0.116 56.300 56.287 -0.171 0.000 0.999 490 K CB 0.576 32.963 32.500 -0.187 0.000 0.941 490 K HN 0.710 nan 8.250 nan 0.000 0.474 491 I N 0.382 120.832 120.570 -0.201 0.000 5.513 491 I HA 0.410 4.580 4.170 0.000 0.000 0.233 491 I C -0.089 175.947 176.117 -0.135 0.000 0.920 491 I CA -0.530 60.700 61.300 -0.115 0.000 1.843 491 I CB 0.058 38.020 38.000 -0.064 0.000 1.466 491 I HN 0.533 nan 8.210 nan 0.000 0.469 492 E N 0.000 120.122 120.200 -0.129 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 492 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440