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 7nn9_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.285 176.300 -0.025 0.000 0.893 82 R CA 0.000 56.108 56.100 0.012 0.000 0.921 82 R CB 0.000 30.326 30.300 0.044 0.000 0.687 83 D N 0.057 120.470 120.400 0.021 0.000 2.419 83 D HA 0.420 5.061 4.640 0.002 0.000 0.234 83 D C -0.738 175.616 176.300 0.089 0.000 1.014 83 D CA -0.549 53.436 54.000 -0.026 0.000 0.919 83 D CB 1.361 42.181 40.800 0.033 0.000 1.366 83 D HN -0.204 nan 8.370 nan 0.000 0.490 84 F N 1.520 121.552 119.950 0.138 0.000 2.607 84 F HA 0.038 4.567 4.527 0.003 0.000 0.374 84 F C 1.353 177.244 175.800 0.153 0.000 1.104 84 F CA -0.171 57.922 58.000 0.156 0.000 1.296 84 F CB -0.189 38.869 39.000 0.097 0.000 1.085 84 F HN 0.171 nan 8.300 nan 0.000 0.584 85 N N 2.940 121.906 118.700 0.443 0.000 2.518 85 N HA 0.110 4.851 4.740 0.002 0.000 0.266 85 N C -1.036 174.541 175.510 0.111 0.000 1.196 85 N CA -0.084 53.127 53.050 0.268 0.000 0.947 85 N CB 0.306 38.941 38.487 0.246 0.000 1.098 85 N HN 0.420 nan 8.380 nan 0.000 0.450 86 N N 2.710 121.448 118.700 0.065 0.000 2.284 86 N HA 0.274 5.015 4.740 0.002 0.000 0.300 86 N C -0.813 174.837 175.510 0.233 0.000 1.047 86 N CA -0.483 52.587 53.050 0.033 0.000 0.821 86 N CB 1.467 39.937 38.487 -0.028 0.000 1.337 86 N HN 0.460 nan 8.380 nan 0.000 0.482 87 L N 1.895 123.403 121.223 0.475 0.000 2.400 87 L HA 0.095 4.437 4.340 0.002 0.000 0.262 87 L C 1.603 178.661 176.870 0.314 0.000 1.309 87 L CA 0.019 55.092 54.840 0.387 0.000 1.186 87 L CB -0.882 41.336 42.059 0.266 0.000 1.375 87 L HN 0.656 nan 8.230 nan 0.000 0.433 88 T N -2.638 112.055 114.554 0.232 0.000 3.060 88 T HA 0.137 4.488 4.350 0.002 0.000 0.249 88 T C 0.768 175.442 174.700 -0.044 0.000 1.079 88 T CA -0.074 62.082 62.100 0.093 0.000 1.013 88 T CB 0.235 69.141 68.868 0.062 0.000 0.975 88 T HN 0.343 nan 8.240 nan 0.000 0.518 89 K N 0.426 120.691 120.400 -0.226 0.000 2.211 89 K HA 0.686 5.007 4.320 0.002 0.000 0.237 89 K C 0.257 176.694 176.600 -0.271 0.000 1.002 89 K CA -1.137 54.877 56.287 -0.455 0.000 0.885 89 K CB 1.634 33.518 32.500 -1.027 0.000 1.136 89 K HN 0.184 nan 8.250 nan 0.000 0.448 90 G N 0.384 109.073 108.800 -0.185 0.000 2.521 90 G HA2 0.482 4.444 3.960 0.002 0.000 0.323 90 G HA3 0.482 4.444 3.960 0.002 0.000 0.323 90 G C -0.506 174.390 174.900 -0.007 0.000 1.211 90 G CA -0.958 44.133 45.100 -0.014 0.000 0.979 90 G HN 0.343 nan 8.290 nan 0.000 0.490 91 L N -0.165 121.109 121.223 0.084 0.000 2.439 91 L HA 0.191 4.532 4.340 0.002 0.000 0.269 91 L C 0.521 177.371 176.870 -0.032 0.000 1.179 91 L CA -0.719 54.152 54.840 0.051 0.000 0.828 91 L CB 0.632 42.723 42.059 0.054 0.000 1.106 91 L HN 0.384 nan 8.230 nan 0.000 0.467 92 c N 0.961 119.512 118.600 -0.081 0.000 2.649 92 c HA 0.150 4.721 4.570 0.002 0.000 0.377 92 c C 1.037 175.049 174.090 -0.129 0.000 1.321 92 c CA -0.532 55.732 56.329 -0.110 0.000 2.368 92 c CB 0.289 42.715 42.510 -0.139 0.000 2.597 92 c HN 0.696 nan 8.230 nan 0.000 0.678 93 T N 2.335 116.817 114.554 -0.120 0.000 2.870 93 T HA 0.288 4.639 4.350 0.002 0.000 0.300 93 T C -0.095 174.471 174.700 -0.224 0.000 0.989 93 T CA 0.393 62.426 62.100 -0.113 0.000 1.139 93 T CB -0.066 68.753 68.868 -0.081 0.000 0.920 93 T HN 0.361 nan 8.240 nan 0.000 0.537 94 I N 4.145 124.579 120.570 -0.228 0.000 2.307 94 I HA 0.272 4.443 4.170 0.002 0.000 0.287 94 I C 0.976 176.904 176.117 -0.314 0.000 1.054 94 I CA -0.255 60.739 61.300 -0.510 0.000 1.218 94 I CB 0.545 38.074 38.000 -0.784 0.000 1.398 94 I HN 0.714 nan 8.210 nan 0.000 0.475 95 N N 2.973 121.379 118.700 -0.491 0.000 2.282 95 N HA 0.074 4.815 4.740 0.002 0.000 0.185 95 N C -0.028 175.218 175.510 -0.441 0.000 1.099 95 N CA -0.020 52.696 53.050 -0.556 0.000 0.878 95 N CB 0.528 38.236 38.487 -1.297 0.000 0.993 95 N HN 0.712 nan 8.380 nan 0.000 0.481 96 S N -1.213 114.112 115.700 -0.625 0.000 2.669 96 S HA 0.407 4.878 4.470 0.002 0.000 0.266 96 S C -2.326 171.761 174.600 -0.855 0.000 1.149 96 S CA -1.112 56.791 58.200 -0.496 0.000 0.842 96 S CB 0.841 63.982 63.200 -0.099 0.000 1.160 96 S HN 0.170 nan 8.310 nan 0.000 0.487 97 W N 1.702 122.928 121.300 -0.123 0.000 2.785 97 W HA 0.661 5.322 4.660 0.002 0.000 0.333 97 W C 0.067 176.589 176.519 0.004 0.000 1.062 97 W CA -0.399 56.876 57.345 -0.116 0.000 1.233 97 W CB 1.329 30.770 29.460 -0.032 0.000 1.413 97 W HN 0.895 nan 8.180 nan 0.000 0.489 98 H N 1.322 120.489 119.070 0.163 0.000 2.573 98 H HA 0.565 5.122 4.556 0.002 0.000 0.351 98 H C -0.602 174.786 175.328 0.099 0.000 1.163 98 H CA -1.181 54.952 56.048 0.140 0.000 1.205 98 H CB 1.998 31.804 29.762 0.074 0.000 1.605 98 H HN 0.459 nan 8.280 nan 0.000 0.525 99 I N 3.185 123.848 120.570 0.156 0.000 2.618 99 I HA -0.102 4.069 4.170 0.002 0.000 0.284 99 I C 0.061 176.226 176.117 0.081 0.000 1.146 99 I CA 0.187 61.410 61.300 -0.129 0.000 1.425 99 I CB -0.161 37.601 38.000 -0.396 0.000 1.383 99 I HN 0.659 nan 8.210 nan 0.000 0.562 100 Y N 7.084 127.285 120.300 -0.165 0.000 2.447 100 Y HA 0.569 5.120 4.550 0.002 0.000 0.286 100 Y C 0.857 176.751 175.900 -0.009 0.000 1.153 100 Y CA 0.801 58.890 58.100 -0.019 0.000 1.241 100 Y CB 0.047 38.494 38.460 -0.022 0.000 1.284 100 Y HN 0.517 nan 8.280 nan 0.000 0.520 101 G N 0.491 109.264 108.800 -0.044 0.000 2.718 101 G HA2 0.510 4.472 3.960 0.002 0.000 0.295 101 G HA3 0.510 4.472 3.960 0.002 0.000 0.295 101 G C -2.028 172.929 174.900 0.095 0.000 1.421 101 G CA -0.880 44.184 45.100 -0.061 0.000 0.902 101 G HN 0.034 nan 8.290 nan 0.000 0.501 102 K N 0.323 120.794 120.400 0.119 0.000 2.561 102 K HA 0.281 4.602 4.320 0.002 0.000 0.254 102 K C -0.597 176.140 176.600 0.229 0.000 0.942 102 K CA -0.586 55.796 56.287 0.159 0.000 0.818 102 K CB 1.896 34.429 32.500 0.055 0.000 1.306 102 K HN 0.551 nan 8.250 nan 0.000 0.435 103 D N 2.447 123.038 120.400 0.320 0.000 2.392 103 D HA -0.032 4.610 4.640 0.002 0.000 0.206 103 D C -0.215 176.197 176.300 0.187 0.000 1.046 103 D CA 0.198 54.379 54.000 0.302 0.000 0.865 103 D CB 0.060 41.165 40.800 0.509 0.000 0.969 103 D HN 0.647 nan 8.370 nan 0.000 0.509 104 N N 0.471 119.270 118.700 0.165 0.000 2.721 104 N HA -0.228 4.513 4.740 0.002 0.000 0.249 104 N C 1.121 176.696 175.510 0.109 0.000 1.072 104 N CA 0.733 53.864 53.050 0.135 0.000 0.710 104 N CB -1.283 37.279 38.487 0.125 0.000 0.993 104 N HN 0.453 nan 8.380 nan 0.000 0.547 105 A N 0.033 122.912 122.820 0.098 0.000 1.892 105 A HA -0.168 4.153 4.320 0.002 0.000 0.218 105 A C 2.210 179.806 177.584 0.021 0.000 1.188 105 A CA 2.223 54.279 52.037 0.033 0.000 0.631 105 A CB -0.412 18.588 19.000 0.000 0.000 0.822 105 A HN 0.225 nan 8.150 nan 0.000 0.447 106 V N -0.489 119.457 119.914 0.053 0.000 2.453 106 V HA -0.214 3.907 4.120 0.002 0.000 0.247 106 V C 2.573 178.809 176.094 0.237 0.000 1.048 106 V CA 2.057 64.406 62.300 0.083 0.000 1.049 106 V CB -0.851 31.017 31.823 0.074 0.000 0.672 106 V HN 0.502 nan 8.190 nan 0.000 0.457 107 R N -0.116 120.504 120.500 0.200 0.000 2.083 107 R HA -0.093 4.248 4.340 0.002 0.000 0.237 107 R C 2.260 178.644 176.300 0.141 0.000 1.137 107 R CA 1.817 58.039 56.100 0.203 0.000 0.951 107 R CB -0.392 30.000 30.300 0.153 0.000 0.851 107 R HN 0.430 nan 8.270 nan 0.000 0.434 108 I N -0.421 120.207 120.570 0.095 0.000 2.353 108 I HA -0.124 4.048 4.170 0.002 0.000 0.248 108 I C 2.360 178.495 176.117 0.030 0.000 1.119 108 I CA 1.212 62.541 61.300 0.048 0.000 1.417 108 I CB -0.438 37.581 38.000 0.032 0.000 1.078 108 I HN 0.322 nan 8.210 nan 0.000 0.421 109 G N 0.113 108.939 108.800 0.045 0.000 2.509 109 G HA2 -0.234 3.728 3.960 0.002 0.000 0.218 109 G HA3 -0.234 3.728 3.960 0.002 0.000 0.218 109 G C 1.534 176.487 174.900 0.088 0.000 1.124 109 G CA 0.209 45.322 45.100 0.021 0.000 0.776 109 G HN 0.318 nan 8.290 nan 0.000 0.547 110 E N 0.764 121.033 120.200 0.115 0.000 2.265 110 E HA -0.151 4.200 4.350 0.002 0.000 0.196 110 E C 0.348 176.856 176.600 -0.154 0.000 0.996 110 E CA 1.132 57.422 56.400 -0.183 0.000 0.832 110 E CB 0.039 29.477 29.700 -0.437 0.000 0.756 110 E HN 0.425 nan 8.360 nan 0.000 0.491 111 D N -0.432 119.922 120.400 -0.076 0.000 3.007 111 D HA 0.203 4.844 4.640 0.002 0.000 0.363 111 D C -1.490 174.789 176.300 -0.035 0.000 1.474 111 D CA -0.173 53.787 54.000 -0.068 0.000 0.767 111 D CB 0.364 41.112 40.800 -0.086 0.000 1.227 111 D HN -0.154 nan 8.370 nan 0.000 0.471 112 S N -0.629 115.054 115.700 -0.028 0.000 2.588 112 S HA 0.256 4.727 4.470 0.002 0.000 0.269 112 S C -1.484 173.089 174.600 -0.045 0.000 1.157 112 S CA -0.907 57.282 58.200 -0.018 0.000 0.824 112 S CB 1.514 64.703 63.200 -0.020 0.000 1.126 112 S HN 0.008 nan 8.310 nan 0.000 0.464 113 D N 2.246 122.618 120.400 -0.047 0.000 2.608 113 D HA 0.273 4.915 4.640 0.002 0.000 0.224 113 D C -0.498 175.661 176.300 -0.234 0.000 1.123 113 D CA 0.237 54.154 54.000 -0.139 0.000 1.030 113 D CB -0.030 40.671 40.800 -0.165 0.000 1.093 113 D HN 0.100 nan 8.370 nan 0.000 0.497 114 V N 2.117 121.912 119.914 -0.199 0.000 2.439 114 V HA 0.247 4.368 4.120 0.002 0.000 0.282 114 V C 0.757 176.689 176.094 -0.270 0.000 1.039 114 V CA -0.855 61.295 62.300 -0.249 0.000 0.913 114 V CB 1.728 33.429 31.823 -0.203 0.000 0.983 114 V HN 0.240 nan 8.190 nan 0.000 0.460 115 L N 4.412 125.444 121.223 -0.318 0.000 2.397 115 L HA 0.321 4.662 4.340 0.002 0.000 0.271 115 L C 0.016 176.729 176.870 -0.260 0.000 1.148 115 L CA -0.319 54.354 54.840 -0.278 0.000 0.825 115 L CB 1.163 43.045 42.059 -0.294 0.000 1.117 115 L HN 0.354 nan 8.230 nan 0.000 0.456 116 V N 2.107 121.898 119.914 -0.204 0.000 2.555 116 V HA 0.291 4.412 4.120 0.002 0.000 0.286 116 V C 0.570 176.591 176.094 -0.122 0.000 1.044 116 V CA -0.008 62.185 62.300 -0.178 0.000 1.026 116 V CB 1.074 32.825 31.823 -0.121 0.000 0.981 116 V HN 1.012 nan 8.190 nan 0.000 0.480 117 T N 3.558 118.052 114.554 -0.101 0.000 2.804 117 T HA 0.825 5.176 4.350 0.002 0.000 0.290 117 T C -0.604 174.089 174.700 -0.012 0.000 1.099 117 T CA -1.016 61.055 62.100 -0.049 0.000 1.011 117 T CB 2.588 71.421 68.868 -0.057 0.000 1.291 117 T HN 0.581 nan 8.240 nan 0.000 0.523 118 R N -0.659 119.850 120.500 0.015 0.000 2.774 118 R HA 0.363 4.705 4.340 0.002 0.000 0.279 118 R C -1.388 174.938 176.300 0.043 0.000 1.022 118 R CA -0.703 55.397 56.100 0.001 0.000 0.855 118 R CB 1.160 31.436 30.300 -0.041 0.000 1.279 118 R HN 0.925 nan 8.270 nan 0.000 0.485 119 E N -0.088 120.126 120.200 0.024 0.000 2.271 119 E HA -0.153 4.198 4.350 0.002 0.000 0.223 119 E C -2.497 174.238 176.600 0.224 0.000 1.223 119 E CA 0.672 57.177 56.400 0.174 0.000 0.704 119 E CB -1.050 28.780 29.700 0.216 0.000 1.194 119 E HN 0.273 nan 8.360 nan 0.000 0.375 120 P HA 0.362 nan 4.420 nan 0.000 0.279 120 P C -0.561 176.554 177.300 -0.310 0.000 1.276 120 P CA -0.223 62.836 63.100 -0.068 0.000 0.801 120 P CB 0.761 32.380 31.700 -0.135 0.000 1.127 121 Y N -3.406 116.417 120.300 -0.797 0.000 2.895 121 Y HA 0.644 5.196 4.550 0.002 0.000 0.339 121 Y C -1.863 173.548 175.900 -0.814 0.000 1.363 121 Y CA -1.286 56.029 58.100 -1.308 0.000 1.085 121 Y CB 0.100 38.162 38.460 -0.663 0.000 1.500 121 Y HN 0.126 nan 8.280 nan 0.000 0.442 122 V N 1.046 120.663 119.914 -0.494 0.000 2.735 122 V HA 0.808 4.929 4.120 0.002 0.000 0.310 122 V C -0.791 175.118 176.094 -0.310 0.000 1.061 122 V CA -0.440 61.543 62.300 -0.528 0.000 0.913 122 V CB 1.592 32.659 31.823 -1.260 0.000 1.005 122 V HN 0.870 nan 8.190 nan 0.000 0.428 123 S N 1.910 117.546 115.700 -0.107 0.000 2.533 123 S HA 0.631 5.103 4.470 0.002 0.000 0.271 123 S C -0.936 173.758 174.600 0.157 0.000 1.143 123 S CA -0.366 57.840 58.200 0.011 0.000 0.891 123 S CB 1.328 64.378 63.200 -0.250 0.000 1.105 123 S HN 0.840 nan 8.310 nan 0.000 0.468 124 c N 2.969 121.717 118.600 0.248 0.000 2.397 124 c HA 0.775 5.346 4.570 0.002 0.000 0.343 124 c C -0.060 174.048 174.090 0.031 0.000 1.188 124 c CA -0.654 55.807 56.329 0.219 0.000 1.992 124 c CB 0.918 43.655 42.510 0.379 0.000 2.358 124 c HN 0.871 nan 8.230 nan 0.000 0.518 125 D N 0.899 121.156 120.400 -0.238 0.000 2.449 125 D HA 0.391 5.032 4.640 0.002 0.000 0.250 125 D C -1.836 173.853 176.300 -1.018 0.000 1.050 125 D CA -1.662 51.884 54.000 -0.758 0.000 1.024 125 D CB 0.784 41.328 40.800 -0.427 0.000 1.218 125 D HN 0.134 nan 8.370 nan 0.000 0.566 126 P HA -0.037 nan 4.420 nan 0.000 0.225 126 P C 0.153 177.229 177.300 -0.372 0.000 1.148 126 P CA 1.059 63.485 63.100 -1.124 0.000 0.779 126 P CB 0.254 31.356 31.700 -0.996 0.000 0.780 127 D N -2.503 117.709 120.400 -0.314 0.000 2.520 127 D HA 0.104 4.745 4.640 0.002 0.000 0.223 127 D C 0.160 176.403 176.300 -0.095 0.000 1.186 127 D CA 0.043 53.958 54.000 -0.142 0.000 0.821 127 D CB 0.381 41.105 40.800 -0.125 0.000 1.072 127 D HN 0.158 nan 8.370 nan 0.000 0.518 128 E N -0.527 119.608 120.200 -0.107 0.000 2.378 128 E HA 0.380 4.731 4.350 0.002 0.000 0.283 128 E C -1.814 174.770 176.600 -0.027 0.000 0.979 128 E CA -0.737 55.626 56.400 -0.062 0.000 0.795 128 E CB 1.764 31.411 29.700 -0.088 0.000 1.221 128 E HN 0.030 nan 8.360 nan 0.000 0.428 129 c N 2.963 121.571 118.600 0.014 0.000 2.382 129 c HA 0.677 5.248 4.570 0.002 0.000 0.327 129 c C -0.053 173.995 174.090 -0.069 0.000 1.250 129 c CA -0.519 55.849 56.329 0.065 0.000 1.707 129 c CB 0.442 43.092 42.510 0.233 0.000 2.272 129 c HN 0.638 nan 8.230 nan 0.000 0.506 130 R N 1.169 121.629 120.500 -0.067 0.000 2.888 130 R HA 0.663 5.004 4.340 0.002 0.000 0.266 130 R C -1.198 174.938 176.300 -0.273 0.000 1.020 130 R CA -0.653 55.273 56.100 -0.290 0.000 0.963 130 R CB 1.283 31.343 30.300 -0.401 0.000 1.197 130 R HN 0.445 nan 8.270 nan 0.000 0.481 131 F N 1.110 120.503 119.950 -0.930 0.000 2.379 131 F HA 0.412 4.940 4.527 0.002 0.000 0.332 131 F C -0.194 174.648 175.800 -1.596 0.000 1.096 131 F CA -0.843 56.407 58.000 -1.251 0.000 1.105 131 F CB 0.716 38.657 39.000 -1.766 0.000 1.189 131 F HN 0.310 nan 8.300 nan 0.000 0.515 132 Y N 0.179 119.826 120.300 -1.089 0.000 2.553 132 Y HA 0.729 5.280 4.550 0.002 0.000 0.347 132 Y C -0.212 175.312 175.900 -0.627 0.000 1.019 132 Y CA -1.118 56.446 58.100 -0.893 0.000 1.032 132 Y CB 2.104 39.775 38.460 -1.315 0.000 1.284 132 Y HN 0.690 nan 8.280 nan 0.000 0.466 133 A N 1.191 123.992 122.820 -0.031 0.000 2.544 133 A HA 0.642 4.964 4.320 0.002 0.000 0.291 133 A C -2.348 175.313 177.584 0.127 0.000 1.055 133 A CA -0.872 51.229 52.037 0.106 0.000 0.651 133 A CB 0.918 20.085 19.000 0.278 0.000 1.296 133 A HN 0.653 nan 8.150 nan 0.000 0.431 134 L N 2.099 123.396 121.223 0.123 0.000 2.261 134 L HA 0.434 4.775 4.340 0.002 0.000 0.289 134 L C 0.968 177.876 176.870 0.064 0.000 1.059 134 L CA -0.332 54.571 54.840 0.105 0.000 0.816 134 L CB 1.325 43.467 42.059 0.138 0.000 1.191 134 L HN 0.786 nan 8.230 nan 0.000 0.431 135 S N 2.155 117.874 115.700 0.032 0.000 2.584 135 S HA 0.072 4.544 4.470 0.002 0.000 0.270 135 S C 0.769 175.384 174.600 0.025 0.000 1.346 135 S CA -0.274 57.919 58.200 -0.012 0.000 1.018 135 S CB 0.912 64.086 63.200 -0.043 0.000 0.899 135 S HN 0.621 nan 8.310 nan 0.000 0.542 136 Q N 1.691 121.499 119.800 0.013 0.000 2.282 136 Q HA 0.194 4.535 4.340 0.002 0.000 0.206 136 Q C 1.088 177.133 176.000 0.075 0.000 0.878 136 Q CA 0.631 56.472 55.803 0.063 0.000 0.944 136 Q CB 0.524 29.295 28.738 0.056 0.000 1.100 136 Q HN 1.176 nan 8.270 nan 0.000 0.509 137 G N 1.851 110.665 108.800 0.023 0.000 2.225 137 G HA2 -0.243 3.719 3.960 0.002 0.000 0.264 137 G HA3 -0.243 3.719 3.960 0.002 0.000 0.264 137 G C 0.039 174.905 174.900 -0.057 0.000 1.060 137 G CA 0.949 46.051 45.100 0.004 0.000 0.833 137 G HN 0.355 nan 8.290 nan 0.000 0.498 138 T N -1.354 113.160 114.554 -0.066 0.000 2.831 138 T HA 0.665 5.016 4.350 0.002 0.000 0.333 138 T C 0.287 174.928 174.700 -0.098 0.000 1.684 138 T CA 0.889 62.951 62.100 -0.063 0.000 1.049 138 T CB 0.951 69.825 68.868 0.010 0.000 1.518 138 T HN 1.340 nan 8.240 nan 0.000 0.491 139 T N 1.373 115.867 114.554 -0.100 0.000 2.874 139 T HA 0.527 4.879 4.350 0.002 0.000 0.281 139 T C 1.903 176.502 174.700 -0.168 0.000 0.994 139 T CA -0.746 61.267 62.100 -0.146 0.000 1.015 139 T CB 0.456 69.248 68.868 -0.126 0.000 1.028 139 T HN 0.543 nan 8.240 nan 0.000 0.523 140 I N -0.315 120.102 120.570 -0.257 0.000 2.252 140 I HA -0.061 4.111 4.170 0.002 0.000 0.245 140 I C 2.835 178.779 176.117 -0.288 0.000 1.102 140 I CA 1.068 62.094 61.300 -0.456 0.000 1.385 140 I CB -0.337 37.287 38.000 -0.627 0.000 1.064 140 I HN 0.502 nan 8.210 nan 0.000 0.414 141 R N 1.330 121.769 120.500 -0.102 0.000 2.275 141 R HA 0.113 4.455 4.340 0.002 0.000 0.199 141 R C 0.912 177.223 176.300 0.018 0.000 0.989 141 R CA 0.111 56.222 56.100 0.018 0.000 1.016 141 R CB -0.478 29.840 30.300 0.030 0.000 0.918 141 R HN 0.324 nan 8.270 nan 0.000 0.473 142 G N -0.173 108.620 108.800 -0.012 0.000 2.527 142 G HA2 0.027 3.988 3.960 0.002 0.000 0.248 142 G HA3 0.027 3.988 3.960 0.002 0.000 0.248 142 G C 0.001 174.909 174.900 0.013 0.000 1.231 142 G CA -0.486 44.620 45.100 0.011 0.000 0.838 142 G HN 0.216 nan 8.290 nan 0.000 0.570 143 K N -0.021 120.353 120.400 -0.045 0.000 2.209 143 K HA -0.091 4.230 4.320 0.002 0.000 0.204 143 K C 1.654 178.158 176.600 -0.161 0.000 1.048 143 K CA 0.901 57.115 56.287 -0.121 0.000 0.940 143 K CB -0.032 32.341 32.500 -0.211 0.000 0.729 143 K HN 0.568 nan 8.250 nan 0.000 0.451 144 H N 0.087 119.143 119.070 -0.024 0.000 2.567 144 H HA -0.005 4.552 4.556 0.002 0.000 0.276 144 H C 1.972 177.305 175.328 0.008 0.000 1.016 144 H CA 1.131 57.159 56.048 -0.033 0.000 1.186 144 H CB 0.092 29.808 29.762 -0.078 0.000 1.351 144 H HN 0.259 nan 8.280 nan 0.000 0.605 145 S N 0.272 116.039 115.700 0.113 0.000 2.481 145 S HA -0.110 4.361 4.470 0.002 0.000 0.231 145 S C 1.089 175.821 174.600 0.219 0.000 0.996 145 S CA -0.171 58.112 58.200 0.138 0.000 0.942 145 S CB -0.216 63.033 63.200 0.082 0.000 0.768 145 S HN 0.180 nan 8.310 nan 0.000 0.520 146 N N 2.163 120.965 118.700 0.170 0.000 2.438 146 N HA 0.329 5.071 4.740 0.002 0.000 0.267 146 N C 0.956 176.556 175.510 0.151 0.000 1.222 146 N CA 1.244 54.398 53.050 0.174 0.000 0.930 146 N CB 0.042 38.529 38.487 0.001 0.000 1.083 146 N HN 0.537 nan 8.380 nan 0.000 0.476 147 G N 2.091 110.994 108.800 0.173 0.000 2.184 147 G HA2 -0.267 3.695 3.960 0.002 0.000 0.206 147 G HA3 -0.267 3.695 3.960 0.002 0.000 0.206 147 G C 0.720 175.637 174.900 0.028 0.000 0.995 147 G CA 0.375 45.534 45.100 0.097 0.000 0.651 147 G HN 0.699 nan 8.290 nan 0.000 0.511 148 T N -0.755 113.847 114.554 0.080 0.000 3.227 148 T HA 0.270 4.622 4.350 0.002 0.000 0.257 148 T C 2.066 176.760 174.700 -0.011 0.000 1.162 148 T CA 0.809 62.952 62.100 0.071 0.000 1.051 148 T CB 0.124 69.059 68.868 0.112 0.000 0.953 148 T HN 0.547 nan 8.240 nan 0.000 0.535 149 I N 0.599 121.081 120.570 -0.145 0.000 2.546 149 I HA -0.041 4.130 4.170 0.002 0.000 0.255 149 I C 0.374 176.386 176.117 -0.175 0.000 1.163 149 I CA 0.478 61.662 61.300 -0.193 0.000 1.457 149 I CB -0.112 37.730 38.000 -0.263 0.000 1.092 149 I HN 0.281 nan 8.210 nan 0.000 0.434 150 H N 2.145 121.225 119.070 0.016 0.000 2.848 150 H HA 0.019 4.577 4.556 0.002 0.000 0.341 150 H C 0.544 175.859 175.328 -0.021 0.000 1.060 150 H CA 0.092 56.135 56.048 -0.008 0.000 1.444 150 H CB 0.703 30.468 29.762 0.005 0.000 1.446 150 H HN 0.281 nan 8.280 nan 0.000 0.583 151 D N 2.655 123.096 120.400 0.068 0.000 2.194 151 D HA -0.035 4.606 4.640 0.002 0.000 0.204 151 D C 0.288 176.553 176.300 -0.060 0.000 0.964 151 D CA 1.011 55.008 54.000 -0.004 0.000 0.846 151 D CB 0.724 41.495 40.800 -0.048 0.000 0.962 151 D HN 0.394 nan 8.370 nan 0.000 0.490 152 R N 0.188 120.581 120.500 -0.179 0.000 2.513 152 R HA 0.448 4.790 4.340 0.002 0.000 0.301 152 R C -0.537 175.664 176.300 -0.165 0.000 0.968 152 R CA -0.317 55.560 56.100 -0.371 0.000 0.872 152 R CB 2.254 31.961 30.300 -0.988 0.000 1.177 152 R HN -0.005 nan 8.270 nan 0.000 0.444 153 S N 1.193 116.892 115.700 -0.001 0.000 2.643 153 S HA 0.142 4.613 4.470 0.002 0.000 0.270 153 S C -0.118 174.397 174.600 -0.143 0.000 1.166 153 S CA -0.945 57.201 58.200 -0.091 0.000 0.815 153 S CB 1.665 64.841 63.200 -0.040 0.000 1.139 153 S HN 0.494 nan 8.310 nan 0.000 0.472 154 Q N -0.416 119.043 119.800 -0.567 0.000 2.482 154 Q HA 0.251 4.592 4.340 0.002 0.000 0.209 154 Q C -0.026 175.664 176.000 -0.517 0.000 0.961 154 Q CA 0.939 56.427 55.803 -0.525 0.000 0.945 154 Q CB -0.407 27.999 28.738 -0.553 0.000 1.012 154 Q HN 0.742 nan 8.270 nan 0.000 0.515 155 Y N -0.584 119.756 120.300 0.067 0.000 2.458 155 Y HA 0.272 4.824 4.550 0.002 0.000 0.256 155 Y C 0.327 176.248 175.900 0.034 0.000 1.159 155 Y CA -0.453 57.665 58.100 0.029 0.000 1.261 155 Y CB 0.125 38.589 38.460 0.007 0.000 1.119 155 Y HN -0.117 nan 8.280 nan 0.000 0.524 156 R N 1.131 121.694 120.500 0.104 0.000 2.532 156 R HA 0.798 5.139 4.340 0.002 0.000 0.272 156 R C -0.511 175.821 176.300 0.055 0.000 1.032 156 R CA -0.475 55.688 56.100 0.104 0.000 1.089 156 R CB 1.245 31.641 30.300 0.159 0.000 1.098 156 R HN 0.131 nan 8.270 nan 0.000 0.526 157 A N 1.566 124.408 122.820 0.037 0.000 2.594 157 A HA 0.324 4.645 4.320 0.002 0.000 0.296 157 A C -1.665 175.919 177.584 0.001 0.000 1.061 157 A CA -0.780 51.253 52.037 -0.007 0.000 0.689 157 A CB 1.368 20.350 19.000 -0.030 0.000 1.280 157 A HN 0.534 nan 8.150 nan 0.000 0.406 158 L N 3.166 124.375 121.223 -0.023 0.000 2.313 158 L HA 0.706 5.048 4.340 0.002 0.000 0.282 158 L C -0.219 176.643 176.870 -0.014 0.000 1.092 158 L CA 0.152 55.000 54.840 0.013 0.000 0.831 158 L CB -0.026 42.042 42.059 0.014 0.000 1.159 158 L HN 0.591 nan 8.230 nan 0.000 0.442 159 I N 2.014 122.600 120.570 0.026 0.000 2.785 159 I HA 0.866 5.038 4.170 0.002 0.000 0.302 159 I C -0.447 175.664 176.117 -0.009 0.000 1.069 159 I CA -0.586 60.722 61.300 0.014 0.000 1.045 159 I CB 2.230 40.251 38.000 0.034 0.000 1.236 159 I HN 0.654 nan 8.210 nan 0.000 0.429 160 S N 2.849 118.464 115.700 -0.141 0.000 2.599 160 S HA 0.881 5.353 4.470 0.002 0.000 0.287 160 S C -1.300 173.250 174.600 -0.084 0.000 1.105 160 S CA -0.586 57.295 58.200 -0.531 0.000 0.899 160 S CB 1.590 64.090 63.200 -1.166 0.000 1.100 160 S HN 1.063 nan 8.310 nan 0.000 0.482 161 W N -1.094 119.974 121.300 -0.388 0.000 3.066 161 W HA 0.727 5.388 4.660 0.002 0.000 0.330 161 W C -3.638 172.726 176.519 -0.258 0.000 1.253 161 W CA -2.181 55.012 57.345 -0.252 0.000 1.187 161 W CB -0.317 29.037 29.460 -0.177 0.000 1.434 161 W HN 0.504 nan 8.180 nan 0.000 0.572 162 P HA 0.046 nan 4.420 nan 0.000 0.269 162 P C -0.192 176.837 177.300 -0.452 0.000 1.209 162 P CA -0.085 62.875 63.100 -0.233 0.000 0.776 162 P CB 0.508 32.140 31.700 -0.113 0.000 0.876 163 L N 3.316 124.176 121.223 -0.605 0.000 2.640 163 L HA -0.090 4.252 4.340 0.002 0.000 0.280 163 L C 0.676 177.064 176.870 -0.803 0.000 1.229 163 L CA 1.473 55.719 54.840 -0.990 0.000 0.919 163 L CB -0.924 40.735 42.059 -0.667 0.000 1.168 163 L HN 0.546 nan 8.230 nan 0.000 0.496 164 S N 1.198 116.235 115.700 -1.105 0.000 2.929 164 S HA -0.207 4.265 4.470 0.002 0.000 0.271 164 S C 0.727 175.296 174.600 -0.053 0.000 1.295 164 S CA 1.224 59.213 58.200 -0.352 0.000 1.277 164 S CB -1.430 61.618 63.200 -0.253 0.000 1.557 164 S HN 0.803 nan 8.310 nan 0.000 0.666 165 S N 2.473 118.167 115.700 -0.010 0.000 2.632 165 S HA 0.537 5.008 4.470 0.002 0.000 0.267 165 S C -2.010 172.771 174.600 0.302 0.000 1.276 165 S CA -0.887 57.392 58.200 0.132 0.000 0.998 165 S CB 0.943 64.228 63.200 0.142 0.000 0.953 165 S HN 0.310 nan 8.310 nan 0.000 0.547 166 P HA 0.326 nan 4.420 nan 0.000 0.281 166 P C -2.918 174.035 177.300 -0.578 0.000 1.264 166 P CA -2.376 60.685 63.100 -0.066 0.000 0.824 166 P CB 0.080 31.732 31.700 -0.079 0.000 1.092 167 P HA 0.037 nan 4.420 nan 0.000 0.268 167 P C 0.517 177.380 177.300 -0.729 0.000 1.541 167 P CA 0.319 62.492 63.100 -1.545 0.000 1.093 167 P CB -0.190 30.358 31.700 -1.921 0.000 1.551 168 T N 0.771 115.020 114.554 -0.509 0.000 3.485 168 T HA 0.025 4.377 4.350 0.002 0.000 0.237 168 T C 1.041 175.490 174.700 -0.418 0.000 0.947 168 T CA 0.121 61.989 62.100 -0.387 0.000 1.490 168 T CB -0.894 67.824 68.868 -0.251 0.000 2.655 168 T HN 0.161 nan 8.240 nan 0.000 0.416 169 Y N 2.557 122.803 120.300 -0.090 0.000 3.230 169 Y HA -0.354 4.197 4.550 0.002 0.000 0.281 169 Y C 1.789 177.651 175.900 -0.063 0.000 1.306 169 Y CA 1.933 59.992 58.100 -0.069 0.000 1.627 169 Y CB -2.209 36.215 38.460 -0.059 0.000 0.853 169 Y HN 0.844 nan 8.280 nan 0.000 0.615 170 N N -1.700 117.004 118.700 0.007 0.000 2.184 170 N HA 0.170 4.912 4.740 0.002 0.000 0.206 170 N C -0.230 175.278 175.510 -0.003 0.000 1.151 170 N CA 0.217 53.273 53.050 0.011 0.000 0.878 170 N CB 0.331 38.828 38.487 0.017 0.000 1.014 170 N HN 0.031 nan 8.380 nan 0.000 0.512 171 S N 1.004 116.671 115.700 -0.056 0.000 2.562 171 S HA 0.200 4.672 4.470 0.002 0.000 0.275 171 S C -0.416 174.161 174.600 -0.037 0.000 1.281 171 S CA -0.778 57.400 58.200 -0.036 0.000 1.045 171 S CB 1.478 64.600 63.200 -0.130 0.000 0.962 171 S HN 0.309 nan 8.310 nan 0.000 0.503 172 R N 2.416 122.896 120.500 -0.033 0.000 2.445 172 R HA 0.476 4.817 4.340 0.002 0.000 0.308 172 R C -1.454 174.798 176.300 -0.081 0.000 0.961 172 R CA -0.493 55.570 56.100 -0.061 0.000 0.862 172 R CB 0.806 31.061 30.300 -0.074 0.000 1.144 172 R HN 0.454 nan 8.270 nan 0.000 0.447 173 V N 5.301 125.159 119.914 -0.093 0.000 2.432 173 V HA 0.080 4.201 4.120 0.002 0.000 0.271 173 V C 0.912 176.888 176.094 -0.196 0.000 1.046 173 V CA -0.192 62.033 62.300 -0.125 0.000 0.945 173 V CB 1.425 33.178 31.823 -0.118 0.000 0.992 173 V HN 0.857 nan 8.190 nan 0.000 0.471 174 E N 2.790 122.861 120.200 -0.215 0.000 2.086 174 E HA 0.060 4.411 4.350 0.002 0.000 0.190 174 E C 0.523 176.716 176.600 -0.677 0.000 0.975 174 E CA 1.013 57.225 56.400 -0.314 0.000 0.813 174 E CB 0.313 29.927 29.700 -0.143 0.000 0.768 174 E HN 0.911 nan 8.360 nan 0.000 0.457 175 c N -1.083 117.190 118.600 -0.545 0.000 3.231 175 c HA 0.506 5.077 4.570 0.002 0.000 0.343 175 c C -0.963 172.969 174.090 -0.264 0.000 1.349 175 c CA -1.379 54.566 56.329 -0.639 0.000 1.209 175 c CB 0.556 42.549 42.510 -0.862 0.000 1.475 175 c HN 0.033 nan 8.230 nan 0.000 0.460 176 I N 2.522 123.003 120.570 -0.147 0.000 2.331 176 I HA 0.764 4.935 4.170 0.002 0.000 0.292 176 I C 0.822 176.875 176.117 -0.106 0.000 0.998 176 I CA 1.030 62.283 61.300 -0.078 0.000 1.267 176 I CB 0.431 38.416 38.000 -0.024 0.000 1.386 176 I HN 1.408 nan 8.210 nan 0.000 0.476 177 G N 6.608 115.338 108.800 -0.115 0.000 2.316 177 G HA2 0.183 4.144 3.960 0.002 0.000 0.296 177 G HA3 0.183 4.144 3.960 0.002 0.000 0.296 177 G C -0.869 173.979 174.900 -0.086 0.000 1.399 177 G CA -0.689 44.264 45.100 -0.245 0.000 0.833 177 G HN 0.627 nan 8.290 nan 0.000 0.565 178 W N -0.003 121.305 121.300 0.013 0.000 2.846 178 W HA 0.623 5.284 4.660 0.003 0.000 0.391 178 W C 0.002 176.548 176.519 0.044 0.000 1.011 178 W CA 0.019 57.378 57.345 0.023 0.000 1.832 178 W CB 0.382 29.847 29.460 0.008 0.000 1.151 178 W HN 0.816 nan 8.180 nan 0.000 0.582 179 S N 1.627 117.439 115.700 0.187 0.000 2.535 179 S HA 0.584 5.055 4.470 0.002 0.000 0.272 179 S C -0.679 173.949 174.600 0.046 0.000 1.149 179 S CA 0.053 58.369 58.200 0.194 0.000 0.888 179 S CB 1.504 64.873 63.200 0.281 0.000 1.110 179 S HN 0.282 nan 8.310 nan 0.000 0.463 180 S N 1.980 117.718 115.700 0.062 0.000 2.661 180 S HA 0.874 5.345 4.470 0.002 0.000 0.268 180 S C -0.784 173.783 174.600 -0.055 0.000 1.162 180 S CA -0.331 57.883 58.200 0.023 0.000 0.817 180 S CB 1.449 64.710 63.200 0.102 0.000 1.141 180 S HN 1.114 nan 8.310 nan 0.000 0.477 181 T N -0.309 114.202 114.554 -0.072 0.000 2.786 181 T HA 0.747 5.098 4.350 0.002 0.000 0.316 181 T C -1.871 172.787 174.700 -0.069 0.000 1.503 181 T CA 0.092 62.082 62.100 -0.184 0.000 1.019 181 T CB 1.376 70.095 68.868 -0.249 0.000 1.415 181 T HN 1.604 nan 8.240 nan 0.000 0.496 182 S N 0.407 116.056 115.700 -0.084 0.000 2.556 182 S HA 0.704 5.175 4.470 0.002 0.000 0.280 182 S C -1.432 173.139 174.600 -0.048 0.000 1.141 182 S CA -0.245 57.922 58.200 -0.055 0.000 0.883 182 S CB 0.168 63.304 63.200 -0.106 0.000 1.103 182 S HN 1.539 nan 8.310 nan 0.000 0.453 183 c N 2.867 121.478 118.600 0.018 0.000 3.284 183 c HA 0.674 5.246 4.570 0.002 0.000 0.338 183 c C -1.057 173.137 174.090 0.174 0.000 1.237 183 c CA -0.870 55.523 56.329 0.107 0.000 1.276 183 c CB 0.906 43.489 42.510 0.122 0.000 1.601 183 c HN 0.998 nan 8.230 nan 0.000 0.494 184 H N 1.784 120.964 119.070 0.183 0.000 2.489 184 H HA 0.316 4.874 4.556 0.002 0.000 0.322 184 H C 0.080 175.625 175.328 0.361 0.000 1.091 184 H CA 0.658 56.811 56.048 0.176 0.000 1.291 184 H CB 1.846 31.591 29.762 -0.029 0.000 1.436 184 H HN 0.954 nan 8.280 nan 0.000 0.480 185 D N 2.258 122.865 120.400 0.344 0.000 2.339 185 D HA 0.106 4.747 4.640 0.002 0.000 0.217 185 D C 1.462 178.180 176.300 0.697 0.000 1.050 185 D CA 0.648 54.936 54.000 0.479 0.000 0.856 185 D CB 0.482 41.509 40.800 0.378 0.000 0.922 185 D HN 0.845 nan 8.370 nan 0.000 0.518 186 G N 0.280 109.603 108.800 0.872 0.000 2.339 186 G HA2 -0.297 3.664 3.960 0.002 0.000 0.209 186 G HA3 -0.297 3.664 3.960 0.002 0.000 0.209 186 G C 1.214 176.407 174.900 0.489 0.000 1.015 186 G CA 0.182 45.739 45.100 0.761 0.000 0.635 186 G HN 0.381 nan 8.290 nan 0.000 0.499 187 K N -0.614 119.998 120.400 0.353 0.000 2.240 187 K HA 0.405 4.726 4.320 0.002 0.000 0.202 187 K C 0.938 177.545 176.600 0.012 0.000 1.053 187 K CA 1.300 57.667 56.287 0.134 0.000 0.973 187 K CB 0.574 33.071 32.500 -0.004 0.000 0.924 187 K HN 0.305 nan 8.250 nan 0.000 0.477 188 T N -0.639 113.736 114.554 -0.298 0.000 2.731 188 T HA 0.301 4.653 4.350 0.002 0.000 0.300 188 T C -1.843 172.300 174.700 -0.928 0.000 1.283 188 T CA -0.819 60.878 62.100 -0.672 0.000 1.005 188 T CB 1.609 70.172 68.868 -0.510 0.000 1.420 188 T HN 0.094 nan 8.240 nan 0.000 0.503 189 R N 1.820 121.938 120.500 -0.638 0.000 2.474 189 R HA 0.697 5.038 4.340 0.002 0.000 0.295 189 R C -0.591 175.634 176.300 -0.125 0.000 0.980 189 R CA -0.657 55.264 56.100 -0.297 0.000 0.934 189 R CB 1.170 31.424 30.300 -0.076 0.000 1.101 189 R HN 0.705 nan 8.270 nan 0.000 0.469 190 M N 3.274 122.910 119.600 0.060 0.000 2.205 190 M HA 0.340 4.821 4.480 0.002 0.000 0.344 190 M C -1.445 174.896 176.300 0.069 0.000 1.085 190 M CA -0.165 55.232 55.300 0.162 0.000 1.001 190 M CB 1.805 34.524 32.600 0.199 0.000 1.626 190 M HN 0.601 nan 8.290 nan 0.000 0.442 191 S N 5.589 121.340 115.700 0.086 0.000 2.513 191 S HA 0.728 5.199 4.470 0.002 0.000 0.299 191 S C -0.871 173.762 174.600 0.054 0.000 1.087 191 S CA -0.697 57.522 58.200 0.031 0.000 1.012 191 S CB 1.581 64.766 63.200 -0.023 0.000 1.044 191 S HN 0.709 nan 8.310 nan 0.000 0.485 192 I N 1.735 122.308 120.570 0.004 0.000 2.499 192 I HA 0.439 4.610 4.170 0.002 0.000 0.288 192 I C -1.031 175.091 176.117 0.007 0.000 1.048 192 I CA -0.445 60.869 61.300 0.024 0.000 1.062 192 I CB 1.697 39.677 38.000 -0.033 0.000 1.238 192 I HN 0.495 nan 8.210 nan 0.000 0.426 193 c N 6.723 125.334 118.600 0.018 0.000 2.498 193 c HA 0.623 5.195 4.570 0.002 0.000 0.316 193 c C -0.015 173.997 174.090 -0.131 0.000 1.209 193 c CA -0.559 55.732 56.329 -0.065 0.000 1.518 193 c CB 1.456 43.912 42.510 -0.089 0.000 2.147 193 c HN 0.550 nan 8.230 nan 0.000 0.483 194 I N 3.359 123.751 120.570 -0.296 0.000 2.404 194 I HA 0.569 4.741 4.170 0.002 0.000 0.293 194 I C 0.344 175.833 176.117 -1.045 0.000 0.992 194 I CA 0.466 61.455 61.300 -0.517 0.000 1.149 194 I CB 1.606 39.315 38.000 -0.486 0.000 1.315 194 I HN 0.829 nan 8.210 nan 0.000 0.446 195 S N 3.890 119.093 115.700 -0.827 0.000 2.732 195 S HA 1.025 5.496 4.470 0.002 0.000 0.293 195 S C -0.377 174.046 174.600 -0.295 0.000 1.159 195 S CA -0.282 57.393 58.200 -0.875 0.000 0.847 195 S CB 2.268 65.224 63.200 -0.407 0.000 1.169 195 S HN 1.277 nan 8.310 nan 0.000 0.501 196 G N 0.131 109.006 108.800 0.124 0.000 2.381 196 G HA2 0.306 4.268 3.960 0.002 0.000 0.672 196 G HA3 0.306 4.268 3.960 0.002 0.000 0.672 196 G C -3.600 171.515 174.900 0.359 0.000 1.324 196 G CA -0.570 44.655 45.100 0.207 0.000 0.975 196 G HN 0.777 nan 8.290 nan 0.000 0.593 197 P HA 0.257 nan 4.420 nan 0.000 0.272 197 P C 0.747 178.102 177.300 0.092 0.000 1.240 197 P CA -0.512 62.641 63.100 0.089 0.000 0.791 197 P CB 0.469 32.191 31.700 0.037 0.000 0.978 198 N N 1.255 119.950 118.700 -0.009 0.000 2.205 198 N HA -0.163 4.579 4.740 0.002 0.000 0.186 198 N C 0.980 176.485 175.510 -0.008 0.000 1.015 198 N CA 1.352 54.378 53.050 -0.039 0.000 0.862 198 N CB -0.730 37.700 38.487 -0.095 0.000 0.986 198 N HN 0.555 nan 8.380 nan 0.000 0.429 199 N N -0.987 117.709 118.700 -0.007 0.000 2.235 199 N HA 0.056 4.798 4.740 0.002 0.000 0.209 199 N C -0.305 175.201 175.510 -0.007 0.000 1.122 199 N CA 0.100 53.142 53.050 -0.014 0.000 0.845 199 N CB 0.131 38.608 38.487 -0.017 0.000 1.004 199 N HN -0.072 nan 8.380 nan 0.000 0.499 200 N N -0.127 118.581 118.700 0.014 0.000 2.577 200 N HA 0.270 5.011 4.740 0.002 0.000 0.285 200 N C -1.230 174.291 175.510 0.018 0.000 1.658 200 N CA -0.153 52.901 53.050 0.007 0.000 0.865 200 N CB 0.952 39.445 38.487 0.010 0.000 1.419 200 N HN 0.348 nan 8.380 nan 0.000 0.495 201 A N 0.373 123.210 122.820 0.029 0.000 2.287 201 A HA 0.773 5.094 4.320 0.002 0.000 0.273 201 A C 0.247 177.785 177.584 -0.076 0.000 1.091 201 A CA -0.087 51.964 52.037 0.024 0.000 0.817 201 A CB 0.421 19.508 19.000 0.146 0.000 1.069 201 A HN 0.343 nan 8.150 nan 0.000 0.492 202 S N -0.897 114.725 115.700 -0.129 0.000 2.533 202 S HA 0.722 5.193 4.470 0.002 0.000 0.271 202 S C -0.642 173.860 174.600 -0.163 0.000 1.143 202 S CA -0.116 58.004 58.200 -0.133 0.000 0.891 202 S CB 1.299 64.447 63.200 -0.086 0.000 1.105 202 S HN 1.942 nan 8.310 nan 0.000 0.468 203 A N 1.423 124.157 122.820 -0.144 0.000 2.305 203 A HA 0.820 5.141 4.320 0.002 0.000 0.322 203 A C -0.129 177.424 177.584 -0.052 0.000 1.187 203 A CA -0.780 51.200 52.037 -0.095 0.000 0.825 203 A CB 1.006 19.968 19.000 -0.063 0.000 1.164 203 A HN 1.905 nan 8.150 nan 0.000 0.498 204 V N 3.603 123.521 119.914 0.007 0.000 2.487 204 V HA 0.683 4.804 4.120 0.002 0.000 0.298 204 V C -1.120 175.044 176.094 0.115 0.000 1.028 204 V CA -0.672 61.645 62.300 0.028 0.000 0.860 204 V CB 0.990 32.816 31.823 0.005 0.000 0.991 204 V HN 0.631 nan 8.190 nan 0.000 0.427 205 I N 7.646 128.223 120.570 0.012 0.000 2.325 205 I HA 0.457 4.628 4.170 0.002 0.000 0.291 205 I C -0.464 175.684 176.117 0.051 0.000 1.019 205 I CA 0.195 61.499 61.300 0.007 0.000 1.302 205 I CB 0.965 38.862 38.000 -0.171 0.000 1.401 205 I HN 0.638 nan 8.210 nan 0.000 0.485 206 W N 6.955 128.237 121.300 -0.029 0.000 2.496 206 W HA 0.513 5.174 4.660 0.002 0.000 0.327 206 W C -0.732 175.843 176.519 0.094 0.000 1.086 206 W CA -0.547 56.812 57.345 0.022 0.000 1.222 206 W CB 0.872 30.333 29.460 0.001 0.000 1.304 206 W HN 0.286 nan 8.180 nan 0.000 0.547 207 Y N 3.538 123.928 120.300 0.150 0.000 2.396 207 Y HA 0.237 4.788 4.550 0.002 0.000 0.332 207 Y C 0.350 176.305 175.900 0.091 0.000 1.034 207 Y CA -1.531 56.623 58.100 0.090 0.000 1.057 207 Y CB 1.147 39.637 38.460 0.050 0.000 1.220 207 Y HN 0.602 nan 8.280 nan 0.000 0.440 208 N N 4.003 122.467 118.700 -0.392 0.000 2.754 208 N HA -0.249 4.493 4.740 0.002 0.000 0.248 208 N C -0.227 175.275 175.510 -0.013 0.000 1.093 208 N CA 1.538 54.433 53.050 -0.257 0.000 0.699 208 N CB -0.706 37.631 38.487 -0.250 0.000 1.016 208 N HN 0.920 nan 8.380 nan 0.000 0.552 209 R N -2.482 118.079 120.500 0.100 0.000 3.770 209 R HA -0.245 4.096 4.340 0.002 0.000 0.305 209 R C -0.623 175.934 176.300 0.429 0.000 1.184 209 R CA 1.524 57.786 56.100 0.270 0.000 0.823 209 R CB -1.475 28.903 30.300 0.130 0.000 1.285 209 R HN 0.533 nan 8.270 nan 0.000 0.499 210 R N 0.239 120.911 120.500 0.285 0.000 2.673 210 R HA 0.367 4.708 4.340 0.002 0.000 0.281 210 R C -2.548 173.530 176.300 -0.370 0.000 0.991 210 R CA -2.045 54.033 56.100 -0.036 0.000 0.896 210 R CB 2.260 32.545 30.300 -0.024 0.000 1.201 210 R HN -0.143 nan 8.270 nan 0.000 0.457 211 P HA 0.036 nan 4.420 nan 0.000 0.271 211 P C -0.151 176.909 177.300 -0.400 0.000 1.216 211 P CA -0.020 62.490 63.100 -0.983 0.000 0.771 211 P CB 1.453 32.504 31.700 -1.082 0.000 0.864 212 V N 2.046 121.812 119.914 -0.247 0.000 3.159 212 V HA 0.148 4.269 4.120 0.002 0.000 0.234 212 V C 0.822 176.878 176.094 -0.064 0.000 1.313 212 V CA 1.177 63.417 62.300 -0.099 0.000 1.271 212 V CB 0.344 32.163 31.823 -0.007 0.000 1.053 212 V HN 0.537 nan 8.190 nan 0.000 0.476 213 T N 0.775 115.296 114.554 -0.054 0.000 2.906 213 T HA 0.708 5.060 4.350 0.002 0.000 0.295 213 T C -1.370 173.314 174.700 -0.026 0.000 1.061 213 T CA -0.400 61.699 62.100 -0.002 0.000 1.000 213 T CB 2.641 71.561 68.868 0.088 0.000 1.103 213 T HN 0.221 nan 8.240 nan 0.000 0.486 214 E N 1.160 121.350 120.200 -0.017 0.000 2.293 214 E HA 0.684 5.035 4.350 0.002 0.000 0.270 214 E C -1.058 175.523 176.600 -0.033 0.000 0.879 214 E CA -0.539 55.839 56.400 -0.036 0.000 0.756 214 E CB 2.096 31.768 29.700 -0.046 0.000 1.208 214 E HN 0.457 nan 8.360 nan 0.000 0.428 215 I N 1.693 122.220 120.570 -0.072 0.000 2.499 215 I HA 0.330 4.501 4.170 0.002 0.000 0.288 215 I C -0.363 175.707 176.117 -0.078 0.000 1.048 215 I CA -0.762 60.483 61.300 -0.091 0.000 1.062 215 I CB 1.684 39.538 38.000 -0.245 0.000 1.238 215 I HN 0.404 nan 8.210 nan 0.000 0.426 216 N N 3.003 121.690 118.700 -0.023 0.000 2.515 216 N HA 0.164 4.905 4.740 0.002 0.000 0.279 216 N C -0.151 175.350 175.510 -0.015 0.000 1.164 216 N CA -0.202 52.832 53.050 -0.026 0.000 0.982 216 N CB 1.523 40.011 38.487 0.000 0.000 1.170 216 N HN 0.573 nan 8.380 nan 0.000 0.474 217 T N 1.629 116.123 114.554 -0.101 0.000 2.933 217 T HA -0.053 4.298 4.350 0.002 0.000 0.306 217 T C 1.001 175.660 174.700 -0.068 0.000 1.045 217 T CA 0.352 62.316 62.100 -0.227 0.000 1.143 217 T CB 0.004 68.761 68.868 -0.185 0.000 1.003 217 T HN 0.659 nan 8.240 nan 0.000 0.540 218 W N 3.545 124.791 121.300 -0.091 0.000 2.907 218 W HA 0.573 5.234 4.660 0.002 0.000 0.271 218 W C 1.459 177.953 176.519 -0.041 0.000 1.253 218 W CA 0.129 57.426 57.345 -0.079 0.000 1.501 218 W CB -0.108 29.275 29.460 -0.129 0.000 1.047 218 W HN 0.672 nan 8.180 nan 0.000 0.610 219 A N 0.949 123.675 122.820 -0.155 0.000 2.431 219 A HA 0.355 4.676 4.320 0.002 0.000 0.239 219 A C 1.212 178.747 177.584 -0.081 0.000 1.230 219 A CA -0.271 51.736 52.037 -0.049 0.000 0.928 219 A CB -0.182 18.792 19.000 -0.043 0.000 1.006 219 A HN 0.145 nan 8.150 nan 0.000 0.520 220 R N 0.024 120.453 120.500 -0.118 0.000 3.641 220 R HA -0.178 4.163 4.340 0.002 0.000 0.286 220 R C -0.419 175.837 176.300 -0.074 0.000 1.153 220 R CA 1.232 57.285 56.100 -0.078 0.000 0.775 220 R CB -2.902 27.377 30.300 -0.035 0.000 1.215 220 R HN 0.760 nan 8.270 nan 0.000 0.474 221 N N 0.417 119.054 118.700 -0.105 0.000 2.685 221 N HA 0.199 4.940 4.740 0.002 0.000 0.252 221 N C -0.302 175.163 175.510 -0.075 0.000 1.261 221 N CA -0.429 52.575 53.050 -0.076 0.000 0.768 221 N CB 0.543 38.994 38.487 -0.061 0.000 1.304 221 N HN 0.241 nan 8.380 nan 0.000 0.536 222 I N 1.619 122.165 120.570 -0.041 0.000 7.474 222 I HA -0.308 3.864 4.170 0.002 0.000 0.126 222 I C -0.077 176.077 176.117 0.061 0.000 1.805 222 I CA 0.142 61.455 61.300 0.021 0.000 2.128 222 I CB -0.843 37.119 38.000 -0.064 0.000 3.592 222 I HN 0.513 nan 8.210 nan 0.000 0.196 223 L N 6.638 127.873 121.223 0.020 0.000 2.601 223 L HA 0.213 4.554 4.340 0.002 0.000 0.277 223 L C 0.842 177.792 176.870 0.134 0.000 1.219 223 L CA 0.884 55.650 54.840 -0.123 0.000 0.915 223 L CB 0.166 42.059 42.059 -0.276 0.000 1.160 223 L HN 0.536 nan 8.230 nan 0.000 0.494 224 R N 2.492 123.073 120.500 0.134 0.000 2.739 224 R HA 0.713 5.054 4.340 0.002 0.000 0.271 224 R C -0.854 175.544 176.300 0.163 0.000 1.010 224 R CA -0.751 55.478 56.100 0.214 0.000 0.897 224 R CB 1.445 31.874 30.300 0.213 0.000 1.236 224 R HN 0.559 nan 8.270 nan 0.000 0.466 225 T N -1.211 113.385 114.554 0.069 0.000 2.573 225 T HA 0.163 4.514 4.350 0.002 0.000 0.259 225 T C 0.701 175.337 174.700 -0.106 0.000 0.886 225 T CA -0.351 61.678 62.100 -0.119 0.000 1.110 225 T CB 1.362 69.987 68.868 -0.404 0.000 1.421 225 T HN 0.656 nan 8.240 nan 0.000 0.523 226 Q N 0.134 119.816 119.800 -0.197 0.000 2.061 226 Q HA -0.074 4.267 4.340 0.002 0.000 0.204 226 Q C -0.053 175.867 176.000 -0.134 0.000 0.984 226 Q CA 1.586 57.286 55.803 -0.170 0.000 0.846 226 Q CB 0.005 28.608 28.738 -0.225 0.000 0.902 226 Q HN 0.619 nan 8.270 nan 0.000 0.421 227 E N -0.618 119.488 120.200 -0.157 0.000 3.181 227 E HA -0.149 4.202 4.350 0.002 0.000 0.293 227 E C -0.517 175.869 176.600 -0.357 0.000 0.936 227 E CA 1.135 57.483 56.400 -0.086 0.000 0.975 227 E CB -2.129 27.663 29.700 0.154 0.000 1.496 227 E HN 0.474 nan 8.360 nan 0.000 0.429 228 S N -1.491 113.783 115.700 -0.711 0.000 2.643 228 S HA 0.474 4.945 4.470 0.002 0.000 0.270 228 S C -0.328 173.774 174.600 -0.829 0.000 1.166 228 S CA -0.621 57.023 58.200 -0.927 0.000 0.815 228 S CB 2.117 65.249 63.200 -0.113 0.000 1.139 228 S HN 0.234 nan 8.310 nan 0.000 0.472 229 E N 0.051 119.970 120.200 -0.468 0.000 2.398 229 E HA 0.411 4.762 4.350 0.002 0.000 0.263 229 E C 0.497 177.034 176.600 -0.105 0.000 1.046 229 E CA -0.794 55.488 56.400 -0.196 0.000 0.908 229 E CB 0.158 29.869 29.700 0.018 0.000 0.963 229 E HN 0.825 nan 8.360 nan 0.000 0.431 230 c N 1.701 120.258 118.600 -0.072 0.000 2.517 230 c HA 0.792 5.364 4.570 0.002 0.000 0.357 230 c C 0.145 174.256 174.090 0.036 0.000 1.485 230 c CA -0.880 55.429 56.329 -0.033 0.000 2.148 230 c CB -0.001 42.493 42.510 -0.027 0.000 2.019 230 c HN 0.606 nan 8.230 nan 0.000 0.576 231 V N -0.708 119.235 119.914 0.049 0.000 2.971 231 V HA 0.596 4.717 4.120 0.002 0.000 0.309 231 V C -0.380 175.776 176.094 0.103 0.000 1.130 231 V CA -0.242 62.103 62.300 0.075 0.000 0.964 231 V CB 1.305 33.147 31.823 0.033 0.000 1.029 231 V HN 1.204 nan 8.190 nan 0.000 0.427 232 c N 2.391 121.073 118.600 0.136 0.000 2.779 232 c HA 0.769 5.341 4.570 0.002 0.000 0.314 232 c C -0.554 173.646 174.090 0.183 0.000 1.231 232 c CA -0.558 55.862 56.329 0.152 0.000 1.652 232 c CB 1.517 44.128 42.510 0.168 0.000 2.198 232 c HN 1.044 nan 8.230 nan 0.000 0.483 233 H N 2.055 121.152 119.070 0.045 0.000 3.096 233 H HA 0.213 4.770 4.556 0.003 0.000 0.335 233 H C -0.153 175.182 175.328 0.011 0.000 0.990 233 H CA 0.042 56.118 56.048 0.046 0.000 1.393 233 H CB 0.861 30.651 29.762 0.046 0.000 1.742 233 H HN 0.889 nan 8.280 nan 0.000 0.501 234 N N 3.421 121.912 118.700 -0.348 0.000 2.727 234 N HA -0.217 4.525 4.740 0.002 0.000 0.249 234 N C 1.080 176.345 175.510 -0.408 0.000 1.048 234 N CA 2.299 55.201 53.050 -0.247 0.000 0.714 234 N CB -1.249 37.065 38.487 -0.288 0.000 0.959 234 N HN 1.170 nan 8.380 nan 0.000 0.544 235 G N -2.941 105.449 108.800 -0.684 0.000 2.253 235 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 235 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 235 G C 0.041 174.663 174.900 -0.463 0.000 0.998 235 G CA 0.267 44.607 45.100 -1.267 0.000 0.621 235 G HN 0.871 nan 8.290 nan 0.000 0.524 236 V N 1.416 121.221 119.914 -0.181 0.000 2.406 236 V HA 0.478 4.599 4.120 0.002 0.000 0.272 236 V C 0.499 176.658 176.094 0.107 0.000 1.043 236 V CA -0.245 62.063 62.300 0.012 0.000 0.915 236 V CB 1.261 33.130 31.823 0.077 0.000 0.988 236 V HN 0.484 nan 8.190 nan 0.000 0.466 237 c N 7.551 126.246 118.600 0.158 0.000 2.301 237 c HA 0.456 5.028 4.570 0.002 0.000 0.313 237 c C -2.375 171.843 174.090 0.215 0.000 1.121 237 c CA -1.623 54.814 56.329 0.180 0.000 1.507 237 c CB 0.333 42.952 42.510 0.182 0.000 1.975 237 c HN 0.612 nan 8.230 nan 0.000 0.425 238 P HA 0.406 nan 4.420 nan 0.000 0.275 238 P C -0.654 176.636 177.300 -0.016 0.000 1.227 238 P CA 0.048 63.097 63.100 -0.085 0.000 0.781 238 P CB 0.819 32.399 31.700 -0.201 0.000 0.906 239 V N 3.424 123.340 119.914 0.002 0.000 2.686 239 V HA 0.272 4.393 4.120 0.002 0.000 0.306 239 V C -0.203 175.824 176.094 -0.112 0.000 1.065 239 V CA -0.783 61.490 62.300 -0.046 0.000 0.894 239 V CB 2.493 34.347 31.823 0.051 0.000 1.004 239 V HN 0.191 nan 8.190 nan 0.000 0.424 240 V N 4.981 124.766 119.914 -0.214 0.000 2.407 240 V HA 0.548 4.669 4.120 0.002 0.000 0.278 240 V C -0.578 175.399 176.094 -0.196 0.000 1.037 240 V CA -0.216 62.010 62.300 -0.123 0.000 0.900 240 V CB 1.028 32.782 31.823 -0.115 0.000 0.983 240 V HN 0.650 nan 8.190 nan 0.000 0.459 241 F N 1.741 121.777 119.950 0.142 0.000 2.579 241 F HA 0.729 5.257 4.527 0.002 0.000 0.324 241 F C 0.509 176.431 175.800 0.203 0.000 1.058 241 F CA -0.492 57.619 58.000 0.186 0.000 0.944 241 F CB 2.498 41.723 39.000 0.375 0.000 1.245 241 F HN 0.323 nan 8.300 nan 0.000 0.477 242 T N 0.895 115.638 114.554 0.316 0.000 2.912 242 T HA 0.391 4.742 4.350 0.002 0.000 0.299 242 T C -1.938 172.779 174.700 0.028 0.000 1.052 242 T CA -0.684 61.525 62.100 0.182 0.000 0.996 242 T CB 1.911 70.806 68.868 0.045 0.000 1.070 242 T HN 0.443 nan 8.240 nan 0.000 0.465 243 D N 0.477 120.849 120.400 -0.046 0.000 2.964 243 D HA 0.670 5.311 4.640 0.002 0.000 0.234 243 D C 0.109 176.336 176.300 -0.120 0.000 1.223 243 D CA 0.517 54.334 54.000 -0.305 0.000 0.889 243 D CB 1.784 41.950 40.800 -1.057 0.000 1.609 243 D HN 0.967 nan 8.370 nan 0.000 0.523 244 G N 1.255 109.997 108.800 -0.096 0.000 2.331 244 G HA2 0.109 4.070 3.960 0.002 0.000 0.479 244 G HA3 0.109 4.070 3.960 0.002 0.000 0.479 244 G C -0.626 174.272 174.900 -0.003 0.000 1.262 244 G CA -0.230 44.848 45.100 -0.037 0.000 1.029 244 G HN 0.614 nan 8.290 nan 0.000 0.487 245 S N -0.106 115.592 115.700 -0.004 0.000 2.552 245 S HA 0.444 4.916 4.470 0.002 0.000 0.289 245 S C 1.593 176.248 174.600 0.093 0.000 1.304 245 S CA 1.023 59.218 58.200 -0.009 0.000 1.063 245 S CB 0.766 63.910 63.200 -0.092 0.000 0.848 245 S HN 2.132 nan 8.310 nan 0.000 0.499 246 A N 3.396 126.249 122.820 0.055 0.000 2.238 246 A HA 0.206 4.528 4.320 0.002 0.000 0.210 246 A C 1.441 178.966 177.584 -0.098 0.000 1.179 246 A CA 0.781 52.875 52.037 0.096 0.000 0.827 246 A CB -0.201 18.840 19.000 0.067 0.000 0.856 246 A HN 1.003 nan 8.150 nan 0.000 0.488 247 T N -4.124 110.330 114.554 -0.167 0.000 3.380 247 T HA 0.552 4.904 4.350 0.002 0.000 0.289 247 T C 0.298 174.617 174.700 -0.636 0.000 1.012 247 T CA 0.299 62.258 62.100 -0.235 0.000 0.944 247 T CB 0.213 69.029 68.868 -0.086 0.000 1.172 247 T HN 0.834 nan 8.240 nan 0.000 0.502 248 G N 1.558 109.837 108.800 -0.868 0.000 2.548 248 G HA2 0.643 4.605 3.960 0.002 0.000 0.301 248 G HA3 0.643 4.605 3.960 0.002 0.000 0.301 248 G C -3.295 171.042 174.900 -0.939 0.000 1.349 248 G CA -1.241 42.969 45.100 -1.483 0.000 0.792 248 G HN 0.003 nan 8.290 nan 0.000 0.481 249 P HA 0.392 nan 4.420 nan 0.000 0.262 249 P C -0.211 177.072 177.300 -0.028 0.000 1.182 249 P CA 0.538 63.535 63.100 -0.173 0.000 0.761 249 P CB 1.395 33.039 31.700 -0.093 0.000 0.795 250 A N 3.345 126.210 122.820 0.075 0.000 2.483 250 A HA 0.543 4.864 4.320 0.002 0.000 0.286 250 A C -0.729 176.912 177.584 0.095 0.000 1.207 250 A CA -0.723 51.347 52.037 0.055 0.000 0.764 250 A CB 1.206 20.218 19.000 0.020 0.000 1.341 250 A HN 0.508 nan 8.150 nan 0.000 0.428 251 E N 0.977 121.272 120.200 0.159 0.000 2.063 251 E HA 0.410 4.761 4.350 0.002 0.000 0.265 251 E C -1.104 175.720 176.600 0.374 0.000 0.919 251 E CA -0.283 56.283 56.400 0.276 0.000 0.756 251 E CB 1.297 31.245 29.700 0.414 0.000 1.120 251 E HN 0.455 nan 8.360 nan 0.000 0.414 252 T N 3.352 118.046 114.554 0.232 0.000 2.837 252 T HA 0.423 4.774 4.350 0.002 0.000 0.285 252 T C 0.003 174.816 174.700 0.189 0.000 0.984 252 T CA -0.571 61.663 62.100 0.225 0.000 1.049 252 T CB 0.856 69.785 68.868 0.101 0.000 0.947 252 T HN 0.262 nan 8.240 nan 0.000 0.472 253 R N 1.945 122.581 120.500 0.227 0.000 2.744 253 R HA 0.579 4.920 4.340 0.002 0.000 0.279 253 R C -0.913 175.483 176.300 0.158 0.000 0.977 253 R CA -0.984 55.171 56.100 0.091 0.000 0.906 253 R CB 1.835 31.983 30.300 -0.254 0.000 1.197 253 R HN 0.442 nan 8.270 nan 0.000 0.463 254 I N 2.951 123.514 120.570 -0.012 0.000 2.330 254 I HA 0.279 4.450 4.170 0.002 0.000 0.289 254 I C -0.748 175.232 176.117 -0.229 0.000 1.001 254 I CA -0.614 60.590 61.300 -0.160 0.000 1.193 254 I CB 0.828 38.567 38.000 -0.434 0.000 1.345 254 I HN 0.485 nan 8.210 nan 0.000 0.461 255 Y N 5.536 125.704 120.300 -0.220 0.000 2.342 255 Y HA 0.381 4.932 4.550 0.002 0.000 0.334 255 Y C -0.461 175.064 175.900 -0.625 0.000 1.067 255 Y CA -0.364 57.531 58.100 -0.342 0.000 1.128 255 Y CB 1.487 39.728 38.460 -0.365 0.000 1.200 255 Y HN 0.319 nan 8.280 nan 0.000 0.464 256 Y N 3.941 124.102 120.300 -0.231 0.000 2.417 256 Y HA 0.403 4.954 4.550 0.002 0.000 0.336 256 Y C -0.928 174.835 175.900 -0.228 0.000 0.961 256 Y CA -0.875 57.141 58.100 -0.140 0.000 1.215 256 Y CB 0.285 38.693 38.460 -0.087 0.000 1.120 256 Y HN 0.391 nan 8.280 nan 0.000 0.499 257 F N 2.305 122.368 119.950 0.188 0.000 2.432 257 F HA 0.600 5.128 4.527 0.002 0.000 0.329 257 F C 0.050 175.862 175.800 0.020 0.000 1.076 257 F CA -1.118 56.947 58.000 0.108 0.000 1.018 257 F CB 1.670 40.720 39.000 0.084 0.000 1.201 257 F HN 0.184 nan 8.300 nan 0.000 0.489 258 K N 1.350 121.835 120.400 0.143 0.000 2.565 258 K HA 0.273 4.595 4.320 0.002 0.000 0.249 258 K C -0.792 175.719 176.600 -0.149 0.000 0.958 258 K CA -0.410 55.853 56.287 -0.041 0.000 0.806 258 K CB 0.907 33.371 32.500 -0.059 0.000 1.194 258 K HN 0.737 nan 8.250 nan 0.000 0.434 259 E N 2.640 122.605 120.200 -0.391 0.000 2.360 259 E HA -0.286 4.065 4.350 0.002 0.000 0.238 259 E C 0.543 176.605 176.600 -0.896 0.000 1.186 259 E CA 0.831 56.630 56.400 -1.001 0.000 0.719 259 E CB -1.423 28.056 29.700 -0.367 0.000 1.236 259 E HN 1.150 nan 8.360 nan 0.000 0.386 260 G N -0.457 108.018 108.800 -0.542 0.000 2.212 260 G HA2 -0.378 3.583 3.960 0.002 0.000 0.266 260 G HA3 -0.378 3.583 3.960 0.002 0.000 0.266 260 G C 0.233 175.178 174.900 0.075 0.000 0.978 260 G CA 0.905 45.911 45.100 -0.156 0.000 0.632 260 G HN 0.268 nan 8.290 nan 0.000 0.537 261 K N 0.036 120.491 120.400 0.091 0.000 2.118 261 K HA 0.646 4.968 4.320 0.002 0.000 0.254 261 K C 0.158 176.905 176.600 0.246 0.000 0.961 261 K CA -0.923 55.461 56.287 0.162 0.000 0.876 261 K CB 1.838 34.378 32.500 0.066 0.000 1.077 261 K HN 0.192 nan 8.250 nan 0.000 0.440 262 I N 3.269 123.962 120.570 0.206 0.000 2.396 262 I HA -0.029 4.142 4.170 0.002 0.000 0.289 262 I C 1.287 177.437 176.117 0.054 0.000 1.056 262 I CA 0.010 61.364 61.300 0.090 0.000 1.365 262 I CB 0.432 38.524 38.000 0.153 0.000 1.407 262 I HN 0.465 nan 8.210 nan 0.000 0.509 263 L N 5.766 127.001 121.223 0.020 0.000 2.298 263 L HA 0.232 4.573 4.340 0.002 0.000 0.209 263 L C 0.743 177.598 176.870 -0.025 0.000 1.084 263 L CA 0.531 55.375 54.840 0.005 0.000 0.816 263 L CB -0.010 42.052 42.059 0.004 0.000 0.967 263 L HN 0.610 nan 8.230 nan 0.000 0.460 264 K N -0.185 120.211 120.400 -0.006 0.000 2.736 264 K HA 0.189 4.510 4.320 0.002 0.000 0.290 264 K C -2.323 174.282 176.600 0.009 0.000 1.033 264 K CA -0.807 55.443 56.287 -0.062 0.000 0.852 264 K CB 1.426 33.849 32.500 -0.129 0.000 1.494 264 K HN 0.077 nan 8.250 nan 0.000 0.378 265 W N 1.940 123.067 121.300 -0.289 0.000 3.127 265 W HA 0.608 5.270 4.660 0.002 0.000 0.330 265 W C -1.568 174.769 176.519 -0.304 0.000 1.187 265 W CA -0.622 56.402 57.345 -0.534 0.000 1.198 265 W CB 1.178 29.794 29.460 -1.406 0.000 1.408 265 W HN 0.604 nan 8.180 nan 0.000 0.529 266 E N 3.239 123.516 120.200 0.128 0.000 2.288 266 E HA 0.400 4.752 4.350 0.002 0.000 0.268 266 E C -2.457 174.314 176.600 0.285 0.000 0.885 266 E CA -2.119 54.336 56.400 0.092 0.000 0.767 266 E CB 3.173 33.003 29.700 0.217 0.000 1.220 266 E HN 0.039 nan 8.360 nan 0.000 0.427 267 P HA 0.006 nan 4.420 nan 0.000 0.271 267 P C -0.308 177.140 177.300 0.247 0.000 1.218 267 P CA -0.538 62.705 63.100 0.237 0.000 0.780 267 P CB 0.706 32.518 31.700 0.186 0.000 0.901 268 L N 2.377 123.726 121.223 0.210 0.000 2.559 268 L HA 0.285 4.627 4.340 0.002 0.000 0.282 268 L C -0.074 176.966 176.870 0.283 0.000 1.232 268 L CA 0.710 55.723 54.840 0.289 0.000 0.885 268 L CB -0.503 41.656 42.059 0.166 0.000 1.131 268 L HN 0.584 nan 8.230 nan 0.000 0.498 269 A N 3.155 126.174 122.820 0.331 0.000 2.437 269 A HA 0.965 5.286 4.320 0.002 0.000 0.292 269 A C 0.250 177.838 177.584 0.006 0.000 1.173 269 A CA -0.054 51.989 52.037 0.011 0.000 0.785 269 A CB 0.811 19.645 19.000 -0.278 0.000 1.351 269 A HN 1.884 nan 8.150 nan 0.000 0.431 270 G N -0.985 107.802 108.800 -0.021 0.000 2.587 270 G HA2 0.120 4.081 3.960 0.002 0.000 0.212 270 G HA3 0.120 4.081 3.960 0.002 0.000 0.212 270 G C 0.524 175.450 174.900 0.043 0.000 1.327 270 G CA 0.746 45.846 45.100 0.000 0.000 0.898 270 G HN 2.096 nan 8.290 nan 0.000 0.551 271 T N -1.307 113.281 114.554 0.057 0.000 3.069 271 T HA 0.648 4.999 4.350 0.002 0.000 0.252 271 T C 1.172 175.971 174.700 0.166 0.000 1.053 271 T CA 1.497 63.666 62.100 0.116 0.000 0.964 271 T CB 0.300 69.254 68.868 0.144 0.000 1.005 271 T HN 2.137 nan 8.240 nan 0.000 0.532 272 A N 1.922 124.754 122.820 0.019 0.000 2.488 272 A HA 0.377 4.699 4.320 0.002 0.000 0.249 272 A C 1.329 178.994 177.584 0.135 0.000 1.083 272 A CA -0.504 51.457 52.037 -0.126 0.000 0.768 272 A CB 0.410 19.253 19.000 -0.262 0.000 1.017 272 A HN 0.309 nan 8.150 nan 0.000 0.496 273 K N 0.751 121.336 120.400 0.308 0.000 2.314 273 K HA 0.031 4.352 4.320 0.002 0.000 0.198 273 K C 0.234 177.124 176.600 0.483 0.000 1.045 273 K CA 0.749 57.258 56.287 0.370 0.000 0.988 273 K CB 0.208 32.892 32.500 0.306 0.000 0.783 273 K HN 0.830 nan 8.250 nan 0.000 0.484 274 H N -0.251 118.989 119.070 0.283 0.000 3.087 274 H HA 0.261 4.819 4.556 0.002 0.000 0.348 274 H C -1.606 173.812 175.328 0.150 0.000 1.092 274 H CA -0.549 55.660 56.048 0.269 0.000 1.285 274 H CB 1.395 31.397 29.762 0.401 0.000 1.875 274 H HN -0.170 nan 8.280 nan 0.000 0.512 275 I N 3.694 124.153 120.570 -0.185 0.000 2.465 275 I HA 0.353 4.525 4.170 0.002 0.000 0.291 275 I C -0.232 175.824 176.117 -0.102 0.000 1.014 275 I CA -0.318 60.934 61.300 -0.081 0.000 1.093 275 I CB 1.899 39.864 38.000 -0.058 0.000 1.267 275 I HN 0.642 nan 8.210 nan 0.000 0.431 276 E N 3.778 123.984 120.200 0.009 0.000 2.372 276 E HA 0.274 4.625 4.350 0.002 0.000 0.279 276 E C -1.106 175.493 176.600 -0.001 0.000 0.946 276 E CA -0.712 55.705 56.400 0.029 0.000 0.769 276 E CB 2.029 31.802 29.700 0.121 0.000 1.230 276 E HN 0.497 nan 8.360 nan 0.000 0.442 277 E N 0.337 120.526 120.200 -0.018 0.000 2.197 277 E HA -0.238 4.113 4.350 0.002 0.000 0.184 277 E C -0.881 175.674 176.600 -0.075 0.000 1.439 277 E CA 0.105 56.468 56.400 -0.061 0.000 0.688 277 E CB -1.508 28.121 29.700 -0.118 0.000 1.090 277 E HN 0.323 nan 8.360 nan 0.000 0.341 278 c N 1.433 119.988 118.600 -0.075 0.000 2.653 278 c HA 0.212 4.783 4.570 0.002 0.000 0.421 278 c C 1.113 175.165 174.090 -0.064 0.000 1.334 278 c CA -0.268 56.020 56.329 -0.070 0.000 1.885 278 c CB 0.541 43.000 42.510 -0.084 0.000 2.645 278 c HN 0.407 nan 8.230 nan 0.000 0.601 279 S N 1.896 117.581 115.700 -0.024 0.000 2.456 279 S HA 0.543 5.014 4.470 0.002 0.000 0.316 279 S C -0.373 174.239 174.600 0.020 0.000 1.089 279 S CA -0.463 57.746 58.200 0.016 0.000 1.101 279 S CB 0.531 63.782 63.200 0.086 0.000 0.995 279 S HN 0.863 nan 8.310 nan 0.000 0.468 280 c N 3.004 121.612 118.600 0.012 0.000 2.719 280 c HA 0.934 5.505 4.570 0.002 0.000 0.327 280 c C -0.756 173.385 174.090 0.084 0.000 1.238 280 c CA -1.031 55.287 56.329 -0.018 0.000 1.727 280 c CB 0.533 42.998 42.510 -0.075 0.000 2.256 280 c HN 0.971 nan 8.230 nan 0.000 0.489 281 Y N -1.094 119.183 120.300 -0.039 0.000 2.670 281 Y HA 0.843 5.394 4.550 0.002 0.000 0.334 281 Y C -0.393 175.509 175.900 0.004 0.000 1.185 281 Y CA -0.836 57.261 58.100 -0.006 0.000 1.053 281 Y CB 1.070 39.555 38.460 0.041 0.000 1.298 281 Y HN 0.936 nan 8.280 nan 0.000 0.459 282 G N 0.609 109.476 108.800 0.112 0.000 2.620 282 G HA2 0.662 4.624 3.960 0.002 0.000 0.301 282 G HA3 0.662 4.624 3.960 0.002 0.000 0.301 282 G C -2.051 172.962 174.900 0.188 0.000 1.347 282 G CA -1.075 44.040 45.100 0.025 0.000 0.971 282 G HN 0.949 nan 8.290 nan 0.000 0.488 283 E N -0.338 119.989 120.200 0.212 0.000 2.380 283 E HA 0.561 4.912 4.350 0.002 0.000 0.281 283 E C -0.178 176.531 176.600 0.182 0.000 0.999 283 E CA -1.192 55.412 56.400 0.341 0.000 0.800 283 E CB 1.089 31.035 29.700 0.410 0.000 1.228 283 E HN 0.551 nan 8.360 nan 0.000 0.436 284 R N 1.832 122.431 120.500 0.164 0.000 3.158 284 R HA -0.133 4.208 4.340 0.002 0.000 0.244 284 R C 0.132 176.436 176.300 0.007 0.000 0.900 284 R CA 0.673 56.818 56.100 0.074 0.000 0.618 284 R CB -2.173 28.159 30.300 0.055 0.000 1.061 284 R HN 1.464 nan 8.270 nan 0.000 0.471 285 A N -0.447 122.342 122.820 -0.051 0.000 2.799 285 A HA -0.286 4.035 4.320 0.002 0.000 0.287 285 A C 0.313 177.756 177.584 -0.235 0.000 1.484 285 A CA 1.978 53.825 52.037 -0.317 0.000 0.813 285 A CB -0.902 17.897 19.000 -0.335 0.000 1.009 285 A HN 0.714 nan 8.150 nan 0.000 0.545 286 E N -1.010 119.121 120.200 -0.114 0.000 2.314 286 E HA 0.734 5.085 4.350 0.002 0.000 0.272 286 E C -0.909 175.633 176.600 -0.097 0.000 0.884 286 E CA -0.895 55.453 56.400 -0.086 0.000 0.753 286 E CB 1.307 30.979 29.700 -0.047 0.000 1.213 286 E HN 0.466 nan 8.360 nan 0.000 0.432 287 I N 2.817 123.321 120.570 -0.110 0.000 2.406 287 I HA 0.294 4.466 4.170 0.002 0.000 0.290 287 I C -0.618 175.355 176.117 -0.241 0.000 0.999 287 I CA -0.500 60.697 61.300 -0.172 0.000 1.124 287 I CB 2.174 40.119 38.000 -0.092 0.000 1.289 287 I HN 0.431 nan 8.210 nan 0.000 0.441 288 T N 4.891 119.158 114.554 -0.479 0.000 2.779 288 T HA 0.419 4.771 4.350 0.002 0.000 0.280 288 T C -0.696 173.774 174.700 -0.382 0.000 0.987 288 T CA -0.352 61.481 62.100 -0.445 0.000 0.966 288 T CB 0.865 69.377 68.868 -0.593 0.000 0.933 288 T HN 0.498 nan 8.240 nan 0.000 0.442 289 c N 2.932 121.420 118.600 -0.186 0.000 2.408 289 c HA 0.709 5.280 4.570 0.002 0.000 0.321 289 c C 0.588 174.639 174.090 -0.066 0.000 1.245 289 c CA -0.796 55.466 56.329 -0.113 0.000 1.523 289 c CB 1.118 43.568 42.510 -0.100 0.000 2.178 289 c HN 0.855 nan 8.230 nan 0.000 0.488 290 T N 2.382 116.920 114.554 -0.026 0.000 2.758 290 T HA 0.527 4.879 4.350 0.002 0.000 0.285 290 T C 0.072 174.758 174.700 -0.024 0.000 0.981 290 T CA -0.198 61.891 62.100 -0.020 0.000 0.965 290 T CB 0.494 69.361 68.868 -0.002 0.000 0.927 290 T HN 0.836 nan 8.240 nan 0.000 0.448 291 c N 2.037 120.615 118.600 -0.037 0.000 3.156 291 c HA 0.794 5.365 4.570 0.002 0.000 0.376 291 c C 0.166 174.251 174.090 -0.008 0.000 2.688 291 c CA -1.130 55.180 56.329 -0.031 0.000 1.735 291 c CB 0.979 43.465 42.510 -0.041 0.000 2.823 291 c HN 0.904 nan 8.230 nan 0.000 0.483 292 R N 1.088 121.600 120.500 0.019 0.000 2.532 292 R HA 0.338 4.679 4.340 0.002 0.000 0.297 292 R C -1.901 174.495 176.300 0.159 0.000 0.984 292 R CA -0.084 56.056 56.100 0.067 0.000 0.884 292 R CB 1.196 31.518 30.300 0.036 0.000 1.182 292 R HN 0.832 nan 8.270 nan 0.000 0.442 293 D N 3.592 124.111 120.400 0.198 0.000 2.411 293 D HA 0.034 4.676 4.640 0.002 0.000 0.225 293 D C 0.010 176.452 176.300 0.238 0.000 1.156 293 D CA 0.013 54.197 54.000 0.307 0.000 0.874 293 D CB 0.819 41.819 40.800 0.335 0.000 1.034 293 D HN 0.701 nan 8.370 nan 0.000 0.502 294 N N 3.311 122.163 118.700 0.253 0.000 2.409 294 N HA -0.119 4.622 4.740 0.002 0.000 0.179 294 N C 1.288 176.818 175.510 0.034 0.000 1.032 294 N CA 0.255 53.363 53.050 0.096 0.000 0.898 294 N CB 0.114 38.663 38.487 0.103 0.000 0.971 294 N HN 0.499 nan 8.380 nan 0.000 0.441 295 W N 1.928 123.039 121.300 -0.314 0.000 2.418 295 W HA -0.091 4.571 4.660 0.002 0.000 0.319 295 W C 1.906 178.379 176.519 -0.078 0.000 1.183 295 W CA 1.983 59.184 57.345 -0.239 0.000 1.327 295 W CB -0.313 28.953 29.460 -0.322 0.000 1.163 295 W HN 0.188 nan 8.180 nan 0.000 0.479 296 Q N -1.596 118.088 119.800 -0.193 0.000 2.123 296 Q HA 0.289 4.631 4.340 0.002 0.000 0.244 296 Q C 0.864 176.770 176.000 -0.157 0.000 0.769 296 Q CA 0.396 56.018 55.803 -0.302 0.000 0.938 296 Q CB 0.312 28.645 28.738 -0.675 0.000 1.170 296 Q HN 0.121 nan 8.270 nan 0.000 0.469 297 G N 0.486 109.262 108.800 -0.040 0.000 2.356 297 G HA2 0.381 4.342 3.960 0.002 0.000 0.298 297 G HA3 0.381 4.342 3.960 0.002 0.000 0.298 297 G C -0.066 174.883 174.900 0.081 0.000 1.145 297 G CA -0.326 44.784 45.100 0.018 0.000 0.850 297 G HN 0.067 nan 8.290 nan 0.000 0.487 298 S N 0.701 116.453 115.700 0.087 0.000 2.511 298 S HA 0.043 4.514 4.470 0.002 0.000 0.214 298 S C 1.004 175.647 174.600 0.071 0.000 0.997 298 S CA -0.376 57.877 58.200 0.089 0.000 0.908 298 S CB -0.052 63.216 63.200 0.112 0.000 0.803 298 S HN 0.835 nan 8.310 nan 0.000 0.504 299 N N 1.797 120.554 118.700 0.096 0.000 2.495 299 N HA 0.233 4.974 4.740 0.002 0.000 0.280 299 N C -0.611 175.022 175.510 0.206 0.000 1.168 299 N CA -0.435 52.672 53.050 0.094 0.000 0.978 299 N CB 0.508 39.042 38.487 0.077 0.000 1.191 299 N HN 0.020 nan 8.380 nan 0.000 0.497 300 R N 0.182 120.776 120.500 0.157 0.000 2.368 300 R HA 0.412 4.753 4.340 0.002 0.000 0.302 300 R C -2.174 174.174 176.300 0.081 0.000 1.002 300 R CA -1.652 54.522 56.100 0.122 0.000 0.929 300 R CB 1.217 31.531 30.300 0.024 0.000 1.073 300 R HN 0.539 nan 8.270 nan 0.000 0.464 301 P HA 0.075 nan 4.420 nan 0.000 0.275 301 P C -0.680 176.511 177.300 -0.181 0.000 1.228 301 P CA -0.146 62.711 63.100 -0.404 0.000 0.786 301 P CB 1.040 32.440 31.700 -0.500 0.000 0.927 302 V N 4.361 124.175 119.914 -0.166 0.000 2.656 302 V HA 0.420 4.541 4.120 0.002 0.000 0.307 302 V C 0.320 176.373 176.094 -0.069 0.000 1.051 302 V CA -0.627 61.623 62.300 -0.084 0.000 0.893 302 V CB 1.989 33.788 31.823 -0.042 0.000 0.999 302 V HN 0.395 nan 8.190 nan 0.000 0.426 303 I N 4.250 124.789 120.570 -0.052 0.000 2.389 303 I HA 0.537 4.709 4.170 0.002 0.000 0.288 303 I C -0.223 175.884 176.117 -0.017 0.000 0.999 303 I CA -0.650 60.644 61.300 -0.010 0.000 1.129 303 I CB 1.818 39.802 38.000 -0.026 0.000 1.288 303 I HN 0.484 nan 8.210 nan 0.000 0.444 304 R N 6.215 126.726 120.500 0.019 0.000 2.294 304 R HA 0.665 5.006 4.340 0.002 0.000 0.319 304 R C -0.932 175.400 176.300 0.054 0.000 0.984 304 R CA -0.234 55.864 56.100 -0.002 0.000 0.861 304 R CB 1.177 31.474 30.300 -0.005 0.000 1.104 304 R HN 0.511 nan 8.270 nan 0.000 0.451 305 I N 1.297 121.884 120.570 0.028 0.000 2.474 305 I HA 0.271 4.443 4.170 0.002 0.000 0.294 305 I C -0.581 175.571 176.117 0.059 0.000 1.005 305 I CA -0.861 60.494 61.300 0.091 0.000 1.113 305 I CB 2.108 40.152 38.000 0.073 0.000 1.289 305 I HN 0.424 nan 8.210 nan 0.000 0.436 306 D N 8.184 128.635 120.400 0.084 0.000 2.427 306 D HA 0.265 4.906 4.640 0.002 0.000 0.226 306 D C -1.889 174.435 176.300 0.041 0.000 1.076 306 D CA -2.241 51.772 54.000 0.021 0.000 0.849 306 D CB 1.893 42.691 40.800 -0.003 0.000 1.052 306 D HN 0.218 nan 8.370 nan 0.000 0.515 307 P HA -0.019 nan 4.420 nan 0.000 0.249 307 P C 1.089 178.422 177.300 0.055 0.000 1.229 307 P CA 0.091 63.254 63.100 0.105 0.000 0.788 307 P CB 0.873 32.649 31.700 0.127 0.000 1.072 308 V N 0.563 120.484 119.914 0.011 0.000 2.492 308 V HA 0.048 4.169 4.120 0.002 0.000 0.241 308 V C 2.708 178.771 176.094 -0.052 0.000 1.041 308 V CA 1.822 64.133 62.300 0.019 0.000 1.057 308 V CB -1.357 30.490 31.823 0.040 0.000 0.711 308 V HN 0.050 nan 8.190 nan 0.000 0.468 309 A N -1.118 121.658 122.820 -0.072 0.000 2.067 309 A HA 0.088 4.409 4.320 0.002 0.000 0.217 309 A C 1.390 178.854 177.584 -0.200 0.000 1.156 309 A CA 0.756 52.730 52.037 -0.105 0.000 0.683 309 A CB -0.442 18.513 19.000 -0.076 0.000 0.808 309 A HN 0.508 nan 8.150 nan 0.000 0.455 310 M N 0.279 119.719 119.600 -0.267 0.000 2.347 310 M HA -0.152 4.329 4.480 0.002 0.000 0.198 310 M C 0.007 176.054 176.300 -0.421 0.000 0.549 310 M CA 0.805 55.709 55.300 -0.660 0.000 0.481 310 M CB -2.385 29.652 32.600 -0.938 0.000 1.393 310 M HN 0.663 nan 8.290 nan 0.000 0.905 311 T N -2.783 111.728 114.554 -0.071 0.000 2.864 311 T HA 0.952 5.303 4.350 0.002 0.000 0.289 311 T C -0.557 174.280 174.700 0.228 0.000 1.082 311 T CA -0.625 61.520 62.100 0.076 0.000 1.009 311 T CB 2.843 71.695 68.868 -0.027 0.000 1.234 311 T HN 0.543 nan 8.240 nan 0.000 0.526 312 H N -1.444 117.658 119.070 0.054 0.000 2.967 312 H HA 0.727 5.284 4.556 0.002 0.000 0.318 312 H C -1.797 173.541 175.328 0.017 0.000 1.375 312 H CA -0.632 55.442 56.048 0.044 0.000 1.132 312 H CB 1.490 31.292 29.762 0.067 0.000 1.848 312 H HN 0.897 nan 8.280 nan 0.000 0.524 313 T N 0.143 114.684 114.554 -0.021 0.000 2.841 313 T HA 0.597 4.948 4.350 0.002 0.000 0.296 313 T C -1.280 173.450 174.700 0.051 0.000 1.166 313 T CA 0.003 62.045 62.100 -0.096 0.000 1.007 313 T CB 1.313 70.142 68.868 -0.066 0.000 1.253 313 T HN 1.035 nan 8.240 nan 0.000 0.511 314 S N 1.333 117.045 115.700 0.020 0.000 2.556 314 S HA 0.823 5.294 4.470 0.002 0.000 0.271 314 S C -1.077 173.512 174.600 -0.019 0.000 1.135 314 S CA -0.536 57.672 58.200 0.012 0.000 0.858 314 S CB 2.134 65.351 63.200 0.029 0.000 1.114 314 S HN 1.120 nan 8.310 nan 0.000 0.468 315 Q N 0.607 120.370 119.800 -0.062 0.000 2.832 315 Q HA 0.595 4.937 4.340 0.002 0.000 0.329 315 Q C -1.938 173.990 176.000 -0.119 0.000 0.816 315 Q CA -1.046 54.748 55.803 -0.015 0.000 0.804 315 Q CB 0.564 29.330 28.738 0.046 0.000 1.376 315 Q HN 0.685 nan 8.270 nan 0.000 0.503 316 Y N -0.075 120.240 120.300 0.025 0.000 2.549 316 Y HA 0.544 5.096 4.550 0.002 0.000 0.339 316 Y C -0.028 175.878 175.900 0.011 0.000 1.053 316 Y CA -1.053 57.059 58.100 0.021 0.000 1.105 316 Y CB 1.708 40.182 38.460 0.024 0.000 1.258 316 Y HN 0.454 nan 8.280 nan 0.000 0.478 317 I N 2.004 122.675 120.570 0.167 0.000 2.517 317 I HA -0.116 4.056 4.170 0.002 0.000 0.285 317 I C 0.515 176.677 176.117 0.075 0.000 1.106 317 I CA 0.083 61.432 61.300 0.082 0.000 1.402 317 I CB 0.484 38.507 38.000 0.039 0.000 1.399 317 I HN 0.854 nan 8.210 nan 0.000 0.535 318 c N 3.425 122.053 118.600 0.048 0.000 2.425 318 c HA -0.117 4.455 4.570 0.002 0.000 0.277 318 c C 1.897 175.976 174.090 -0.018 0.000 1.280 318 c CA 0.294 56.637 56.329 0.023 0.000 1.744 318 c CB -0.770 41.751 42.510 0.018 0.000 1.989 318 c HN 0.879 nan 8.230 nan 0.000 0.491 319 S N 1.848 117.530 115.700 -0.030 0.000 2.599 319 S HA -0.031 4.440 4.470 0.002 0.000 0.303 319 S C -0.820 173.714 174.600 -0.109 0.000 1.267 319 S CA -0.497 57.665 58.200 -0.063 0.000 1.055 319 S CB 0.648 63.809 63.200 -0.065 0.000 0.790 319 S HN 0.399 nan 8.310 nan 0.000 0.500 320 P HA 0.018 nan 4.420 nan 0.000 0.237 320 P C 0.013 177.192 177.300 -0.201 0.000 1.178 320 P CA 0.331 63.307 63.100 -0.205 0.000 0.766 320 P CB -0.084 31.520 31.700 -0.161 0.000 0.876 321 V N 2.703 122.528 119.914 -0.148 0.000 2.352 321 V HA 0.046 4.168 4.120 0.002 0.000 0.253 321 V C 0.959 176.969 176.094 -0.139 0.000 1.083 321 V CA -0.143 62.076 62.300 -0.135 0.000 0.993 321 V CB -0.524 31.229 31.823 -0.116 0.000 1.111 321 V HN -0.005 nan 8.190 nan 0.000 0.490 322 L N 4.926 126.057 121.223 -0.154 0.000 2.380 322 L HA 0.292 4.633 4.340 0.002 0.000 0.273 322 L C 1.325 178.133 176.870 -0.103 0.000 1.138 322 L CA 0.119 54.881 54.840 -0.131 0.000 0.832 322 L CB 1.046 43.020 42.059 -0.142 0.000 1.124 322 L HN 0.748 nan 8.230 nan 0.000 0.454 323 T N -3.787 110.716 114.554 -0.085 0.000 3.091 323 T HA 0.130 4.481 4.350 0.002 0.000 0.277 323 T C 0.297 174.961 174.700 -0.060 0.000 0.996 323 T CA -0.519 61.520 62.100 -0.101 0.000 0.897 323 T CB 0.193 68.974 68.868 -0.145 0.000 1.109 323 T HN 0.429 nan 8.240 nan 0.000 0.534 324 D N 1.999 122.389 120.400 -0.017 0.000 2.478 324 D HA 0.354 4.995 4.640 0.002 0.000 0.269 324 D C -0.429 175.885 176.300 0.024 0.000 1.232 324 D CA -0.333 53.677 54.000 0.017 0.000 1.059 324 D CB 0.980 41.808 40.800 0.046 0.000 1.104 324 D HN 0.322 nan 8.370 nan 0.000 0.566 325 N N 0.045 118.777 118.700 0.053 0.000 2.521 325 N HA 0.179 4.921 4.740 0.002 0.000 0.269 325 N C -3.047 172.510 175.510 0.078 0.000 1.079 325 N CA -1.083 52.005 53.050 0.064 0.000 0.980 325 N CB 2.498 41.034 38.487 0.082 0.000 1.667 325 N HN 0.073 nan 8.380 nan 0.000 0.498 326 P HA 0.205 nan 4.420 nan 0.000 0.271 326 P C -0.870 176.458 177.300 0.046 0.000 1.233 326 P CA 0.140 63.273 63.100 0.055 0.000 0.789 326 P CB 1.041 32.772 31.700 0.052 0.000 0.951 327 R N -0.388 120.135 120.500 0.038 0.000 2.752 327 R HA 0.710 5.051 4.340 0.002 0.000 0.271 327 R C -3.102 173.222 176.300 0.039 0.000 1.026 327 R CA -2.200 53.923 56.100 0.040 0.000 0.901 327 R CB 0.098 30.412 30.300 0.023 0.000 1.243 327 R HN 0.115 nan 8.270 nan 0.000 0.463 328 P HA 0.147 nan 4.420 nan 0.000 0.277 328 P C -0.817 176.501 177.300 0.030 0.000 1.271 328 P CA -0.680 62.459 63.100 0.065 0.000 0.795 328 P CB 0.455 32.242 31.700 0.144 0.000 1.101 329 N N 0.664 119.378 118.700 0.023 0.000 2.444 329 N HA 0.056 4.798 4.740 0.002 0.000 0.255 329 N C -0.388 175.099 175.510 -0.038 0.000 1.255 329 N CA 0.094 53.139 53.050 -0.009 0.000 0.933 329 N CB 0.008 38.493 38.487 -0.004 0.000 1.143 329 N HN 0.372 nan 8.380 nan 0.000 0.453 330 D N 1.772 122.129 120.400 -0.072 0.000 2.458 330 D HA 0.121 4.763 4.640 0.002 0.000 0.243 330 D C -1.431 174.803 176.300 -0.109 0.000 1.146 330 D CA -0.359 53.565 54.000 -0.126 0.000 0.877 330 D CB 0.487 41.219 40.800 -0.114 0.000 1.176 330 D HN 0.345 nan 8.370 nan 0.000 0.461 331 P HA 0.203 nan 4.420 nan 0.000 0.306 331 P C 0.279 177.522 177.300 -0.094 0.000 1.309 331 P CA -0.398 62.644 63.100 -0.096 0.000 0.759 331 P CB 0.856 32.497 31.700 -0.100 0.000 1.314 332 T N -1.744 112.778 114.554 -0.053 0.000 3.051 332 T HA 0.172 4.524 4.350 0.002 0.000 0.255 332 T C 0.792 175.462 174.700 -0.050 0.000 1.085 332 T CA 0.304 62.376 62.100 -0.047 0.000 1.109 332 T CB -0.106 68.747 68.868 -0.025 0.000 0.921 332 T HN 0.300 nan 8.240 nan 0.000 0.488 336 K N -0.774 119.646 120.400 0.033 0.000 2.397 336 K HA 0.496 4.818 4.320 0.002 0.000 0.253 336 K C -0.092 176.521 176.600 0.021 0.000 0.932 336 K CA -0.825 55.480 56.287 0.029 0.000 0.795 336 K CB 2.165 34.675 32.500 0.018 0.000 1.159 336 K HN 0.432 nan 8.250 nan 0.000 0.424 337 c N 1.459 120.082 118.600 0.037 0.000 2.527 337 c HA 0.053 4.624 4.570 0.002 0.000 0.280 337 c C 1.026 175.202 174.090 0.144 0.000 1.353 337 c CA 0.154 56.533 56.329 0.082 0.000 1.749 337 c CB -0.753 41.792 42.510 0.057 0.000 2.088 337 c HN 0.875 nan 8.230 nan 0.000 0.508 338 N N -0.033 118.726 118.700 0.097 0.000 2.241 338 N HA 0.164 4.905 4.740 0.002 0.000 0.238 338 N C -1.128 174.433 175.510 0.085 0.000 1.244 338 N CA 0.097 53.243 53.050 0.161 0.000 0.880 338 N CB 0.540 39.087 38.487 0.101 0.000 1.179 338 N HN 0.425 nan 8.380 nan 0.000 0.513 339 D N 0.232 120.530 120.400 -0.169 0.000 2.661 339 D HA 0.238 4.880 4.640 0.002 0.000 0.228 339 D C -2.797 172.977 176.300 -0.877 0.000 1.183 339 D CA -1.375 52.404 54.000 -0.368 0.000 0.844 339 D CB 2.995 43.669 40.800 -0.210 0.000 1.555 339 D HN -0.132 nan 8.370 nan 0.000 0.453 340 P HA 0.019 nan 4.420 nan 0.000 0.268 340 P C -0.843 176.232 177.300 -0.375 0.000 1.205 340 P CA -0.086 62.559 63.100 -0.759 0.000 0.771 340 P CB 0.447 31.895 31.700 -0.421 0.000 0.858 341 Y N 6.018 126.122 120.300 -0.326 0.000 2.336 341 Y HA 0.298 4.850 4.550 0.002 0.000 0.335 341 Y C -1.956 173.848 175.900 -0.160 0.000 1.046 341 Y CA -1.987 55.992 58.100 -0.201 0.000 1.198 341 Y CB 0.790 39.166 38.460 -0.141 0.000 1.182 341 Y HN 0.326 nan 8.280 nan 0.000 0.502 342 P HA 0.444 nan 4.420 nan 0.000 0.280 342 P C -0.051 177.105 177.300 -0.240 0.000 1.272 342 P CA 0.405 63.294 63.100 -0.352 0.000 0.819 342 P CB 2.163 33.641 31.700 -0.370 0.000 1.122 343 G N -0.080 108.644 108.800 -0.126 0.000 3.345 343 G HA2 -0.095 3.866 3.960 0.002 0.000 0.199 343 G HA3 -0.095 3.866 3.960 0.002 0.000 0.199 343 G C -0.148 174.742 174.900 -0.017 0.000 1.057 343 G CA -0.321 44.750 45.100 -0.048 0.000 0.865 343 G HN 0.592 nan 8.290 nan 0.000 0.449 344 N N 1.020 119.714 118.700 -0.010 0.000 2.260 344 N HA 0.493 5.234 4.740 0.002 0.000 0.293 344 N C -1.724 173.785 175.510 -0.002 0.000 1.058 344 N CA -0.590 52.464 53.050 0.006 0.000 0.824 344 N CB 1.830 40.334 38.487 0.028 0.000 1.551 344 N HN 0.156 nan 8.380 nan 0.000 0.475 345 N N 0.420 119.127 118.700 0.013 0.000 2.362 345 N HA 0.323 5.064 4.740 0.002 0.000 0.299 345 N C -0.562 174.986 175.510 0.064 0.000 1.170 345 N CA -0.421 52.649 53.050 0.033 0.000 0.825 345 N CB 1.076 39.590 38.487 0.045 0.000 1.299 345 N HN 0.534 nan 8.380 nan 0.000 0.502 346 N N 0.272 119.033 118.700 0.101 0.000 2.705 346 N HA -0.249 4.492 4.740 0.002 0.000 0.255 346 N C -1.107 174.440 175.510 0.062 0.000 1.008 346 N CA 0.505 53.605 53.050 0.084 0.000 0.742 346 N CB -0.713 37.819 38.487 0.074 0.000 0.906 346 N HN 0.530 nan 8.380 nan 0.000 0.541 347 N N -0.917 117.823 118.700 0.067 0.000 3.533 347 N HA 0.709 5.450 4.740 0.002 0.000 0.229 347 N C -0.665 174.895 175.510 0.083 0.000 1.418 347 N CA 0.412 53.505 53.050 0.072 0.000 0.880 347 N CB 1.534 40.059 38.487 0.063 0.000 1.415 347 N HN 0.298 nan 8.380 nan 0.000 0.491 348 G N -0.774 108.085 108.800 0.097 0.000 2.323 348 G HA2 0.492 4.453 3.960 0.002 0.000 0.291 348 G HA3 0.492 4.453 3.960 0.002 0.000 0.291 348 G C -2.038 172.934 174.900 0.121 0.000 1.278 348 G CA 0.180 45.339 45.100 0.097 0.000 0.860 348 G HN 0.939 nan 8.290 nan 0.000 0.504 349 V N -0.068 119.901 119.914 0.091 0.000 3.000 349 V HA 0.659 4.781 4.120 0.002 0.000 0.300 349 V C -0.377 175.665 176.094 -0.085 0.000 1.251 349 V CA -0.796 61.563 62.300 0.098 0.000 0.972 349 V CB 1.859 33.798 31.823 0.193 0.000 1.065 349 V HN 1.069 nan 8.190 nan 0.000 0.431 350 K N 3.762 123.882 120.400 -0.467 0.000 2.451 350 K HA 0.563 4.884 4.320 0.002 0.000 0.280 350 K C 0.083 176.597 176.600 -0.144 0.000 1.020 350 K CA 0.967 56.977 56.287 -0.462 0.000 1.008 350 K CB 0.670 32.609 32.500 -0.934 0.000 0.917 350 K HN 1.019 nan 8.250 nan 0.000 0.478 351 G N 2.473 111.253 108.800 -0.034 0.000 2.827 351 G HA2 0.690 4.652 3.960 0.002 0.000 0.296 351 G HA3 0.690 4.652 3.960 0.002 0.000 0.296 351 G C -1.548 173.433 174.900 0.135 0.000 1.362 351 G CA -0.816 44.333 45.100 0.081 0.000 0.809 351 G HN 0.659 nan 8.290 nan 0.000 0.522 352 F N -1.446 118.459 119.950 -0.075 0.000 2.831 352 F HA 0.873 5.401 4.527 0.002 0.000 0.318 352 F C -0.521 175.221 175.800 -0.098 0.000 1.174 352 F CA -0.883 57.056 58.000 -0.102 0.000 0.918 352 F CB 1.517 40.431 39.000 -0.144 0.000 1.364 352 F HN 1.184 nan 8.300 nan 0.000 0.475 353 S N -0.587 114.954 115.700 -0.264 0.000 2.567 353 S HA 0.652 5.123 4.470 0.002 0.000 0.270 353 S C -2.413 172.132 174.600 -0.091 0.000 1.152 353 S CA -0.816 57.222 58.200 -0.270 0.000 0.835 353 S CB 1.404 64.512 63.200 -0.153 0.000 1.115 353 S HN 0.815 nan 8.310 nan 0.000 0.459 354 Y N 0.859 121.243 120.300 0.140 0.000 2.345 354 Y HA 0.567 5.118 4.550 0.002 0.000 0.331 354 Y C -0.476 175.529 175.900 0.175 0.000 0.959 354 Y CA -0.720 57.420 58.100 0.067 0.000 1.204 354 Y CB 1.538 40.014 38.460 0.027 0.000 1.135 354 Y HN 0.581 nan 8.280 nan 0.000 0.477 355 L N 4.302 125.736 121.223 0.352 0.000 2.277 355 L HA 0.399 4.740 4.340 0.002 0.000 0.284 355 L C -0.584 176.443 176.870 0.262 0.000 1.028 355 L CA -0.220 54.775 54.840 0.258 0.000 0.835 355 L CB 0.933 43.109 42.059 0.195 0.000 1.215 355 L HN 0.565 nan 8.230 nan 0.000 0.425 356 D N 2.779 123.305 120.400 0.209 0.000 2.968 356 D HA 0.403 5.044 4.640 0.002 0.000 0.301 356 D C 0.700 177.072 176.300 0.120 0.000 1.226 356 D CA 0.651 54.757 54.000 0.176 0.000 0.746 356 D CB 0.661 41.579 40.800 0.196 0.000 1.278 356 D HN 0.631 nan 8.370 nan 0.000 0.544 357 G N 0.174 109.030 108.800 0.093 0.000 2.591 357 G HA2 -0.378 3.584 3.960 0.002 0.000 0.298 357 G HA3 -0.378 3.584 3.960 0.002 0.000 0.298 357 G C 1.387 176.317 174.900 0.051 0.000 1.195 357 G CA 1.240 46.377 45.100 0.062 0.000 0.989 357 G HN 0.993 nan 8.290 nan 0.000 0.551 358 V N -1.343 118.596 119.914 0.041 0.000 2.809 358 V HA 0.144 4.265 4.120 0.002 0.000 0.256 358 V C 1.728 177.845 176.094 0.038 0.000 1.080 358 V CA 2.569 64.883 62.300 0.024 0.000 1.102 358 V CB -0.491 31.345 31.823 0.022 0.000 0.705 358 V HN 0.696 nan 8.190 nan 0.000 0.475 359 N N 1.316 120.067 118.700 0.085 0.000 2.652 359 N HA 0.080 4.821 4.740 0.002 0.000 0.259 359 N C -0.205 175.449 175.510 0.240 0.000 1.240 359 N CA 0.195 53.339 53.050 0.156 0.000 0.951 359 N CB -0.783 37.780 38.487 0.126 0.000 1.281 359 N HN 0.586 nan 8.380 nan 0.000 0.507 360 T N 0.357 115.002 114.554 0.151 0.000 2.767 360 T HA 0.332 4.683 4.350 0.002 0.000 0.284 360 T C -0.855 173.923 174.700 0.131 0.000 0.973 360 T CA -0.233 61.975 62.100 0.180 0.000 0.996 360 T CB 0.523 69.439 68.868 0.081 0.000 0.927 360 T HN 0.179 nan 8.240 nan 0.000 0.456 361 W N 3.173 124.564 121.300 0.153 0.000 2.739 361 W HA 0.632 5.293 4.660 0.002 0.000 0.331 361 W C -0.928 175.601 176.519 0.016 0.000 1.049 361 W CA -0.820 56.617 57.345 0.153 0.000 1.234 361 W CB 1.153 30.834 29.460 0.368 0.000 1.404 361 W HN 0.363 nan 8.180 nan 0.000 0.477 362 L N 3.051 124.334 121.223 0.100 0.000 2.334 362 L HA 0.919 5.261 4.340 0.002 0.000 0.273 362 L C 0.641 177.342 176.870 -0.281 0.000 1.013 362 L CA -1.035 53.715 54.840 -0.150 0.000 0.816 362 L CB 1.394 43.363 42.059 -0.150 0.000 1.278 362 L HN 0.550 nan 8.230 nan 0.000 0.431 363 G N 1.543 109.991 108.800 -0.586 0.000 2.448 363 G HA2 0.836 4.797 3.960 0.002 0.000 0.324 363 G HA3 0.836 4.797 3.960 0.002 0.000 0.324 363 G C -1.102 173.443 174.900 -0.591 0.000 1.203 363 G CA -0.537 44.190 45.100 -0.621 0.000 0.954 363 G HN 0.747 nan 8.290 nan 0.000 0.480 364 R N -0.880 119.097 120.500 -0.871 0.000 2.690 364 R HA 0.626 4.967 4.340 0.002 0.000 0.269 364 R C -0.266 175.574 176.300 -0.767 0.000 1.037 364 R CA -0.920 54.809 56.100 -0.619 0.000 0.877 364 R CB 0.353 30.457 30.300 -0.327 0.000 1.255 364 R HN 0.643 nan 8.270 nan 0.000 0.467 365 T N -0.976 113.390 114.554 -0.314 0.000 2.898 365 T HA 0.275 4.627 4.350 0.002 0.000 0.301 365 T C 1.278 175.907 174.700 -0.118 0.000 1.049 365 T CA -0.648 61.388 62.100 -0.108 0.000 1.095 365 T CB 0.515 69.427 68.868 0.073 0.000 0.976 365 T HN 0.560 nan 8.240 nan 0.000 0.539 366 I N 0.907 121.444 120.570 -0.055 0.000 2.233 366 I HA -0.036 4.136 4.170 0.002 0.000 0.243 366 I C 1.976 178.079 176.117 -0.023 0.000 1.093 366 I CA 0.579 61.852 61.300 -0.045 0.000 1.380 366 I CB -0.308 37.681 38.000 -0.019 0.000 1.067 366 I HN 0.697 nan 8.210 nan 0.000 0.413 367 S N 1.488 117.191 115.700 0.005 0.000 2.549 367 S HA 0.100 4.571 4.470 0.002 0.000 0.283 367 S C 1.126 175.739 174.600 0.021 0.000 1.320 367 S CA -0.476 57.735 58.200 0.018 0.000 1.058 367 S CB 0.600 63.828 63.200 0.047 0.000 0.882 367 S HN 0.341 nan 8.310 nan 0.000 0.498 368 I N 2.378 122.958 120.570 0.016 0.000 3.419 368 I HA 0.289 4.461 4.170 0.002 0.000 0.286 368 I C 1.551 177.690 176.117 0.036 0.000 1.268 368 I CA 0.648 61.958 61.300 0.017 0.000 1.414 368 I CB -0.301 37.704 38.000 0.008 0.000 1.074 368 I HN 0.569 nan 8.210 nan 0.000 0.457 369 A N 1.163 124.011 122.820 0.046 0.000 1.942 369 A HA 0.296 4.617 4.320 0.002 0.000 0.209 369 A C 1.341 178.975 177.584 0.083 0.000 1.214 369 A CA 0.893 52.964 52.037 0.057 0.000 0.686 369 A CB -0.281 18.750 19.000 0.052 0.000 0.871 369 A HN 0.577 nan 8.150 nan 0.000 0.460 370 S N -1.532 114.236 115.700 0.113 0.000 2.740 370 S HA 0.590 5.061 4.470 0.002 0.000 0.300 370 S C -0.551 174.167 174.600 0.197 0.000 1.147 370 S CA -0.859 57.438 58.200 0.162 0.000 0.871 370 S CB 0.934 64.273 63.200 0.232 0.000 1.173 370 S HN 0.244 nan 8.310 nan 0.000 0.510 371 R N 1.152 121.796 120.500 0.240 0.000 3.688 371 R HA 0.382 4.723 4.340 0.002 0.000 0.194 371 R C -0.341 176.189 176.300 0.384 0.000 1.677 371 R CA -0.019 56.244 56.100 0.271 0.000 1.351 371 R CB -0.145 30.295 30.300 0.233 0.000 1.338 371 R HN 0.515 nan 8.270 nan 0.000 0.731 372 S N 0.727 116.594 115.700 0.278 0.000 2.557 372 S HA 0.649 5.120 4.470 0.002 0.000 0.291 372 S C -0.048 174.616 174.600 0.107 0.000 1.116 372 S CA 0.131 58.438 58.200 0.179 0.000 0.992 372 S CB 1.407 64.651 63.200 0.073 0.000 1.028 372 S HN 0.814 nan 8.310 nan 0.000 0.484 373 G N 2.711 111.566 108.800 0.092 0.000 2.846 373 G HA2 -0.112 3.849 3.960 0.002 0.000 0.660 373 G HA3 -0.112 3.849 3.960 0.002 0.000 0.660 373 G C -1.290 173.741 174.900 0.218 0.000 1.464 373 G CA -0.056 45.109 45.100 0.108 0.000 0.891 373 G HN 1.316 nan 8.290 nan 0.000 0.552 374 Y N 0.479 120.824 120.300 0.075 0.000 2.424 374 Y HA 0.530 5.081 4.550 0.002 0.000 0.323 374 Y C -0.269 175.677 175.900 0.078 0.000 1.174 374 Y CA -0.106 58.042 58.100 0.080 0.000 1.060 374 Y CB 1.513 40.046 38.460 0.122 0.000 1.314 374 Y HN 1.080 nan 8.280 nan 0.000 0.439 375 E N 4.867 124.904 120.200 -0.271 0.000 2.408 375 E HA 0.648 4.999 4.350 0.002 0.000 0.275 375 E C -1.714 174.782 176.600 -0.174 0.000 0.935 375 E CA -1.314 55.042 56.400 -0.072 0.000 0.775 375 E CB 2.534 32.205 29.700 -0.048 0.000 1.277 375 E HN 0.352 nan 8.360 nan 0.000 0.455 376 M N 2.141 121.767 119.600 0.043 0.000 2.311 376 M HA 0.467 4.948 4.480 0.002 0.000 0.325 376 M C -1.162 175.336 176.300 0.330 0.000 1.061 376 M CA -0.654 54.718 55.300 0.120 0.000 0.957 376 M CB 1.150 33.811 32.600 0.102 0.000 1.646 376 M HN 0.600 nan 8.290 nan 0.000 0.434 377 L N 2.368 123.715 121.223 0.206 0.000 2.385 377 L HA 0.525 4.867 4.340 0.002 0.000 0.273 377 L C 0.016 176.705 176.870 -0.302 0.000 0.990 377 L CA -0.689 54.139 54.840 -0.021 0.000 0.821 377 L CB 2.385 44.393 42.059 -0.085 0.000 1.279 377 L HN 0.618 nan 8.230 nan 0.000 0.412 378 K N 2.806 122.685 120.400 -0.869 0.000 2.316 378 K HA 0.469 4.790 4.320 0.002 0.000 0.289 378 K C -1.236 175.060 176.600 -0.507 0.000 1.070 378 K CA -0.315 55.256 56.287 -1.193 0.000 0.928 378 K CB 0.873 32.476 32.500 -1.495 0.000 1.039 378 K HN 0.401 nan 8.250 nan 0.000 0.480 379 V N 7.751 127.467 119.914 -0.330 0.000 2.327 379 V HA 0.233 4.354 4.120 0.002 0.000 0.272 379 V C -2.356 173.660 176.094 -0.129 0.000 1.019 379 V CA -2.064 60.125 62.300 -0.185 0.000 0.814 379 V CB 1.195 32.940 31.823 -0.131 0.000 1.040 379 V HN 0.812 nan 8.190 nan 0.000 0.440 380 P HA 0.119 nan 4.420 nan 0.000 0.263 380 P C 0.467 177.746 177.300 -0.034 0.000 1.195 380 P CA 0.508 63.570 63.100 -0.064 0.000 0.762 380 P CB 0.165 31.832 31.700 -0.056 0.000 0.799 381 N N 1.513 120.209 118.700 -0.007 0.000 2.725 381 N HA -0.253 4.489 4.740 0.002 0.000 0.249 381 N C 1.040 176.550 175.510 0.000 0.000 1.103 381 N CA 0.975 54.029 53.050 0.006 0.000 0.707 381 N CB -1.410 37.079 38.487 0.003 0.000 1.043 381 N HN 0.507 nan 8.380 nan 0.000 0.553 382 A N 0.351 123.168 122.820 -0.006 0.000 1.917 382 A HA -0.176 4.145 4.320 0.002 0.000 0.219 382 A C 2.282 179.869 177.584 0.004 0.000 1.182 382 A CA 1.779 53.808 52.037 -0.014 0.000 0.633 382 A CB -0.279 18.708 19.000 -0.022 0.000 0.819 382 A HN 0.336 nan 8.150 nan 0.000 0.448 383 L N 0.167 121.404 121.223 0.023 0.000 2.046 383 L HA -0.120 4.222 4.340 0.002 0.000 0.208 383 L C 2.429 179.317 176.870 0.030 0.000 1.077 383 L CA 2.955 57.815 54.840 0.033 0.000 0.747 383 L CB -0.545 41.541 42.059 0.044 0.000 0.896 383 L HN 0.569 nan 8.230 nan 0.000 0.432 384 T N -5.158 109.410 114.554 0.023 0.000 2.985 384 T HA 0.128 4.479 4.350 0.002 0.000 0.254 384 T C 0.514 175.221 174.700 0.011 0.000 1.021 384 T CA -0.086 62.026 62.100 0.020 0.000 0.957 384 T CB -0.190 68.690 68.868 0.020 0.000 1.047 384 T HN 0.227 nan 8.240 nan 0.000 0.511 385 D N 3.022 123.424 120.400 0.003 0.000 2.427 385 D HA 0.184 4.826 4.640 0.002 0.000 0.226 385 D C 0.216 176.508 176.300 -0.013 0.000 1.076 385 D CA -0.517 53.480 54.000 -0.006 0.000 0.849 385 D CB 1.199 41.993 40.800 -0.011 0.000 1.052 385 D HN 0.264 nan 8.370 nan 0.000 0.515 386 D N 2.589 122.983 120.400 -0.011 0.000 2.371 386 D HA -0.094 4.548 4.640 0.002 0.000 0.234 386 D C 0.441 176.722 176.300 -0.031 0.000 1.049 386 D CA 0.563 54.553 54.000 -0.018 0.000 0.907 386 D CB 0.100 40.896 40.800 -0.007 0.000 0.891 386 D HN 0.347 nan 8.370 nan 0.000 0.531 387 K N -0.202 120.179 120.400 -0.032 0.000 2.520 387 K HA 0.093 4.414 4.320 0.002 0.000 0.206 387 K C -0.070 176.503 176.600 -0.044 0.000 1.122 387 K CA -0.178 56.086 56.287 -0.038 0.000 1.045 387 K CB 1.015 33.499 32.500 -0.028 0.000 0.932 387 K HN 0.110 nan 8.250 nan 0.000 0.571 388 S N 1.734 117.407 115.700 -0.045 0.000 2.537 388 S HA 0.172 4.643 4.470 0.002 0.000 0.286 388 S C 0.023 174.583 174.600 -0.067 0.000 1.299 388 S CA -0.182 57.988 58.200 -0.051 0.000 1.067 388 S CB 0.861 64.032 63.200 -0.047 0.000 0.864 388 S HN -0.033 nan 8.310 nan 0.000 0.494 389 K N 1.952 122.311 120.400 -0.069 0.000 2.433 389 K HA 0.605 4.926 4.320 0.002 0.000 0.252 389 K C -3.098 173.448 176.600 -0.090 0.000 1.015 389 K CA -2.368 53.873 56.287 -0.077 0.000 0.860 389 K CB 1.035 33.497 32.500 -0.064 0.000 1.359 389 K HN 0.306 nan 8.250 nan 0.000 0.452 390 P HA 0.147 nan 4.420 nan 0.000 0.275 390 P C 0.314 177.547 177.300 -0.112 0.000 1.227 390 P CA -0.014 63.011 63.100 -0.126 0.000 0.781 390 P CB 0.539 32.173 31.700 -0.110 0.000 0.906 391 T N -1.521 112.944 114.554 -0.147 0.000 3.010 391 T HA 0.221 4.572 4.350 0.002 0.000 0.257 391 T C 0.324 174.972 174.700 -0.087 0.000 1.020 391 T CA 0.023 62.062 62.100 -0.102 0.000 0.938 391 T CB 0.223 69.034 68.868 -0.094 0.000 1.049 391 T HN 0.481 nan 8.240 nan 0.000 0.522 395 Q N -0.373 119.700 119.800 0.456 0.000 2.281 395 Q HA 0.551 4.893 4.340 0.002 0.000 0.263 395 Q C -1.220 174.969 176.000 0.315 0.000 0.989 395 Q CA -0.532 55.517 55.803 0.410 0.000 0.852 395 Q CB 1.935 30.992 28.738 0.532 0.000 1.337 395 Q HN 0.559 nan 8.270 nan 0.000 0.418 396 T N 5.159 119.871 114.554 0.265 0.000 2.780 396 T HA 0.279 4.630 4.350 0.002 0.000 0.294 396 T C 0.927 175.805 174.700 0.297 0.000 0.949 396 T CA -0.355 61.882 62.100 0.228 0.000 1.074 396 T CB 0.472 69.442 68.868 0.171 0.000 0.910 396 T HN 0.494 nan 8.240 nan 0.000 0.501 397 I N 2.498 123.266 120.570 0.330 0.000 2.947 397 I HA 0.179 4.350 4.170 0.002 0.000 0.263 397 I C 0.553 176.886 176.117 0.360 0.000 1.130 397 I CA 0.695 62.249 61.300 0.423 0.000 1.448 397 I CB -0.142 38.161 38.000 0.506 0.000 1.222 397 I HN 0.292 nan 8.210 nan 0.000 0.453 398 V N 2.987 123.078 119.914 0.295 0.000 2.638 398 V HA 0.384 4.505 4.120 0.002 0.000 0.306 398 V C 0.078 176.248 176.094 0.126 0.000 1.052 398 V CA -0.754 61.668 62.300 0.203 0.000 0.885 398 V CB 2.683 34.646 31.823 0.233 0.000 0.999 398 V HN 0.040 nan 8.190 nan 0.000 0.424 399 L N 2.750 124.002 121.223 0.050 0.000 2.467 399 L HA 0.227 4.568 4.340 0.002 0.000 0.270 399 L C 1.735 178.590 176.870 -0.024 0.000 1.205 399 L CA 0.207 55.053 54.840 0.009 0.000 0.828 399 L CB 0.158 42.201 42.059 -0.028 0.000 1.101 399 L HN 0.770 nan 8.230 nan 0.000 0.479 400 N N -0.034 118.643 118.700 -0.037 0.000 2.573 400 N HA -0.129 4.613 4.740 0.002 0.000 0.187 400 N C 1.094 176.503 175.510 -0.167 0.000 1.107 400 N CA 1.047 54.054 53.050 -0.072 0.000 0.918 400 N CB 0.281 38.737 38.487 -0.051 0.000 0.966 400 N HN 0.821 nan 8.380 nan 0.000 0.448 401 T N -3.247 111.200 114.554 -0.178 0.000 3.129 401 T HA 0.144 4.496 4.350 0.002 0.000 0.251 401 T C 0.008 174.470 174.700 -0.398 0.000 1.117 401 T CA -0.020 61.922 62.100 -0.264 0.000 1.034 401 T CB 0.278 69.044 68.868 -0.171 0.000 0.968 401 T HN -0.032 nan 8.240 nan 0.000 0.526 402 D N 0.319 120.516 120.400 -0.338 0.000 2.457 402 D HA 0.308 4.949 4.640 0.002 0.000 0.240 402 D C -0.855 175.265 176.300 -0.300 0.000 1.041 402 D CA -0.664 53.130 54.000 -0.343 0.000 0.861 402 D CB 1.426 42.159 40.800 -0.112 0.000 1.394 402 D HN 0.359 nan 8.370 nan 0.000 0.473 403 W N 1.270 122.601 121.300 0.052 0.000 2.218 403 W HA 0.227 4.889 4.660 0.002 0.000 0.326 403 W C 1.353 177.927 176.519 0.091 0.000 1.276 403 W CA -0.328 57.054 57.345 0.062 0.000 1.210 403 W CB 0.713 30.196 29.460 0.038 0.000 1.143 403 W HN 0.287 nan 8.180 nan 0.000 0.563 404 S N 1.565 117.501 115.700 0.393 0.000 3.986 404 S HA 0.981 5.452 4.470 0.002 0.000 0.228 404 S C 0.234 174.994 174.600 0.267 0.000 1.044 404 S CA -0.138 58.239 58.200 0.295 0.000 1.556 404 S CB 1.328 64.729 63.200 0.335 0.000 1.056 404 S HN 0.971 nan 8.310 nan 0.000 0.715 405 G N -0.663 108.297 108.800 0.266 0.000 2.491 405 G HA2 0.291 4.252 3.960 0.002 0.000 0.183 405 G HA3 0.291 4.252 3.960 0.002 0.000 0.183 405 G C -1.648 173.481 174.900 0.381 0.000 1.221 405 G CA -0.734 44.524 45.100 0.264 0.000 0.996 405 G HN 0.549 nan 8.290 nan 0.000 0.474 406 Y N 1.625 122.016 120.300 0.152 0.000 2.550 406 Y HA 0.489 5.041 4.550 0.002 0.000 0.343 406 Y C 1.269 177.220 175.900 0.085 0.000 1.245 406 Y CA -0.245 57.952 58.100 0.161 0.000 1.462 406 Y CB 0.860 39.449 38.460 0.215 0.000 1.340 406 Y HN 0.860 nan 8.280 nan 0.000 0.604 407 S N -0.138 115.620 115.700 0.097 0.000 2.537 407 S HA 0.917 5.389 4.470 0.002 0.000 0.270 407 S C -0.524 173.846 174.600 -0.382 0.000 1.142 407 S CA -0.393 57.633 58.200 -0.289 0.000 0.870 407 S CB 2.104 65.253 63.200 -0.085 0.000 1.112 407 S HN 1.020 nan 8.310 nan 0.000 0.466 408 G N 0.569 108.710 108.800 -1.099 0.000 2.682 408 G HA2 0.698 4.660 3.960 0.002 0.000 0.290 408 G HA3 0.698 4.660 3.960 0.002 0.000 0.290 408 G C -0.951 173.578 174.900 -0.619 0.000 1.425 408 G CA -0.410 44.379 45.100 -0.519 0.000 0.807 408 G HN 1.382 nan 8.290 nan 0.000 0.482 409 S N -1.048 114.529 115.700 -0.206 0.000 2.651 409 S HA 0.909 5.381 4.470 0.002 0.000 0.291 409 S C -0.680 174.091 174.600 0.285 0.000 1.141 409 S CA -0.627 57.519 58.200 -0.089 0.000 1.027 409 S CB 1.493 64.624 63.200 -0.115 0.000 1.043 409 S HN 1.815 nan 8.310 nan 0.000 0.530 410 F N -1.358 118.665 119.950 0.123 0.000 2.719 410 F HA 0.763 5.291 4.527 0.002 0.000 0.309 410 F C -1.037 174.823 175.800 0.099 0.000 1.138 410 F CA -1.162 56.913 58.000 0.125 0.000 0.943 410 F CB 0.770 39.850 39.000 0.134 0.000 1.304 410 F HN 0.652 nan 8.300 nan 0.000 0.445 411 M N -0.647 118.959 119.600 0.010 0.000 2.602 411 M HA 0.202 4.683 4.480 0.002 0.000 0.488 411 M C -0.667 175.658 176.300 0.041 0.000 2.062 411 M CA -0.341 54.854 55.300 -0.175 0.000 0.829 411 M CB 0.734 33.237 32.600 -0.161 0.000 3.607 411 M HN 0.803 nan 8.290 nan 0.000 0.640 412 W N 0.812 122.174 121.300 0.104 0.000 4.010 412 W HA -0.214 4.447 4.660 0.002 0.000 0.299 412 W C 0.237 176.810 176.519 0.090 0.000 1.087 412 W CA 0.718 58.119 57.345 0.094 0.000 0.709 412 W CB -2.198 27.289 29.460 0.044 0.000 2.117 412 W HN 0.664 nan 8.180 nan 0.000 1.569 413 A N 0.730 123.689 122.820 0.232 0.000 2.386 413 A HA 0.383 4.704 4.320 0.002 0.000 0.248 413 A C 0.486 178.145 177.584 0.124 0.000 1.082 413 A CA 0.091 52.230 52.037 0.169 0.000 0.789 413 A CB 0.380 19.464 19.000 0.140 0.000 1.025 413 A HN 0.127 nan 8.150 nan 0.000 0.490 414 E N -0.430 119.826 120.200 0.093 0.000 2.374 414 E HA 0.549 4.900 4.350 0.002 0.000 0.260 414 E C 0.562 177.182 176.600 0.034 0.000 1.101 414 E CA 1.261 57.697 56.400 0.061 0.000 0.907 414 E CB 0.877 30.606 29.700 0.049 0.000 1.014 414 E HN 1.351 nan 8.360 nan 0.000 0.427 415 G N 0.835 109.640 108.800 0.009 0.000 2.340 415 G HA2 -0.088 3.873 3.960 0.002 0.000 0.527 415 G HA3 -0.088 3.873 3.960 0.002 0.000 0.527 415 G C -0.069 174.798 174.900 -0.054 0.000 1.381 415 G CA -0.372 44.717 45.100 -0.018 0.000 1.001 415 G HN 0.437 nan 8.290 nan 0.000 0.626 416 E N -1.032 119.126 120.200 -0.069 0.000 2.442 416 E HA 0.146 4.498 4.350 0.002 0.000 0.195 416 E C 0.948 177.453 176.600 -0.158 0.000 1.030 416 E CA 1.375 57.718 56.400 -0.096 0.000 0.869 416 E CB -0.122 29.537 29.700 -0.067 0.000 0.857 416 E HN 1.029 nan 8.360 nan 0.000 0.505 417 c N -1.328 117.173 118.600 -0.164 0.000 3.285 417 c HA 0.652 5.223 4.570 0.002 0.000 0.320 417 c C -0.764 173.218 174.090 -0.180 0.000 1.411 417 c CA -1.364 54.830 56.329 -0.224 0.000 1.429 417 c CB 0.168 42.601 42.510 -0.129 0.000 1.812 417 c HN 0.061 nan 8.230 nan 0.000 0.454 418 Y N 0.768 121.035 120.300 -0.056 0.000 2.327 418 Y HA 0.579 5.130 4.550 0.002 0.000 0.336 418 Y C 0.882 176.703 175.900 -0.132 0.000 1.035 418 Y CA -0.335 57.720 58.100 -0.075 0.000 1.165 418 Y CB 0.583 39.019 38.460 -0.040 0.000 1.181 418 Y HN 0.709 nan 8.280 nan 0.000 0.494 419 R N 2.668 123.177 120.500 0.015 0.000 2.216 419 R HA 0.638 4.980 4.340 0.002 0.000 0.332 419 R C -0.442 175.704 176.300 -0.258 0.000 1.056 419 R CA -0.536 55.479 56.100 -0.142 0.000 0.901 419 R CB 0.343 30.575 30.300 -0.113 0.000 1.039 419 R HN 0.838 nan 8.270 nan 0.000 0.456 420 A N 4.187 126.759 122.820 -0.414 0.000 2.477 420 A HA 0.324 4.645 4.320 0.002 0.000 0.246 420 A C -0.417 176.938 177.584 -0.383 0.000 1.078 420 A CA -0.318 51.332 52.037 -0.646 0.000 0.770 420 A CB 0.172 18.422 19.000 -1.250 0.000 1.011 420 A HN 0.881 nan 8.150 nan 0.000 0.494 421 c N 0.650 118.993 118.600 -0.429 0.000 3.154 421 c HA 0.948 5.519 4.570 0.002 0.000 0.312 421 c C -0.639 173.236 174.090 -0.359 0.000 1.349 421 c CA -0.527 55.459 56.329 -0.571 0.000 1.518 421 c CB 1.166 42.772 42.510 -1.506 0.000 1.934 421 c HN 1.035 nan 8.230 nan 0.000 0.462 422 F N -0.394 119.306 119.950 -0.417 0.000 2.773 422 F HA 0.778 5.307 4.527 0.002 0.000 0.314 422 F C -1.379 174.382 175.800 -0.065 0.000 1.160 422 F CA -1.204 56.533 58.000 -0.438 0.000 0.920 422 F CB 0.828 39.166 39.000 -1.102 0.000 1.323 422 F HN 0.723 nan 8.300 nan 0.000 0.457 423 Y N -0.262 120.069 120.300 0.052 0.000 2.576 423 Y HA 0.903 5.454 4.550 0.002 0.000 0.346 423 Y C -2.000 173.917 175.900 0.028 0.000 1.018 423 Y CA -1.999 56.073 58.100 -0.046 0.000 1.050 423 Y CB 1.654 40.062 38.460 -0.086 0.000 1.280 423 Y HN 0.608 nan 8.280 nan 0.000 0.474 424 V N 1.781 121.705 119.914 0.016 0.000 2.638 424 V HA 0.321 4.443 4.120 0.002 0.000 0.306 424 V C -0.681 175.496 176.094 0.137 0.000 1.052 424 V CA -1.018 61.244 62.300 -0.065 0.000 0.885 424 V CB 1.606 33.302 31.823 -0.211 0.000 0.999 424 V HN 0.889 nan 8.190 nan 0.000 0.424 425 E N 4.408 124.729 120.200 0.202 0.000 2.229 425 E HA 0.442 4.794 4.350 0.002 0.000 0.283 425 E C -1.244 175.443 176.600 0.146 0.000 1.030 425 E CA -0.550 55.964 56.400 0.190 0.000 0.836 425 E CB 1.008 30.845 29.700 0.229 0.000 1.068 425 E HN 0.650 nan 8.360 nan 0.000 0.401 426 L N 6.939 128.240 121.223 0.130 0.000 2.321 426 L HA 0.379 4.720 4.340 0.002 0.000 0.272 426 L C -0.110 176.846 176.870 0.143 0.000 1.050 426 L CA -0.535 54.401 54.840 0.159 0.000 0.893 426 L CB 0.327 42.481 42.059 0.159 0.000 1.272 426 L HN 0.518 nan 8.230 nan 0.000 0.435 427 I N 3.599 124.246 120.570 0.127 0.000 2.529 427 I HA 0.237 4.408 4.170 0.002 0.000 0.284 427 I C 0.318 176.452 176.117 0.028 0.000 1.082 427 I CA -0.050 61.279 61.300 0.048 0.000 1.406 427 I CB 0.330 38.309 38.000 -0.035 0.000 1.405 427 I HN 0.504 nan 8.210 nan 0.000 0.548 428 R N 3.900 124.415 120.500 0.026 0.000 2.795 428 R HA 0.774 5.115 4.340 0.002 0.000 0.275 428 R C 0.126 176.352 176.300 -0.123 0.000 0.981 428 R CA -0.419 55.679 56.100 -0.003 0.000 0.917 428 R CB 1.474 31.880 30.300 0.177 0.000 1.202 428 R HN 0.897 nan 8.270 nan 0.000 0.469 429 G N 1.510 110.063 108.800 -0.411 0.000 2.484 429 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 429 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 429 G C -0.860 173.728 174.900 -0.521 0.000 1.250 429 G CA -0.659 44.025 45.100 -0.692 0.000 0.926 429 G HN 0.500 nan 8.290 nan 0.000 0.581 430 R N 1.619 121.843 120.500 -0.460 0.000 2.594 430 R HA 0.340 4.681 4.340 0.002 0.000 0.272 430 R C -1.132 174.980 176.300 -0.313 0.000 1.074 430 R CA -0.721 55.151 56.100 -0.378 0.000 1.105 430 R CB 1.049 31.147 30.300 -0.336 0.000 1.008 430 R HN 0.447 nan 8.270 nan 0.000 0.472 431 P HA -0.018 nan 4.420 nan 0.000 0.234 431 P C 0.205 177.298 177.300 -0.344 0.000 1.175 431 P CA 0.700 63.625 63.100 -0.292 0.000 0.801 431 P CB 0.434 32.006 31.700 -0.213 0.000 0.891 432 K N 0.952 121.068 120.400 -0.473 0.000 2.057 432 K HA -0.045 4.276 4.320 0.002 0.000 0.207 432 K C 0.832 177.193 176.600 -0.398 0.000 1.049 432 K CA 1.037 56.998 56.287 -0.544 0.000 0.931 432 K CB -0.384 31.386 32.500 -1.217 0.000 0.714 432 K HN 0.409 nan 8.250 nan 0.000 0.440 433 E N 2.052 121.984 120.200 -0.446 0.000 2.167 433 E HA 0.017 4.369 4.350 0.002 0.000 0.247 433 E C -0.497 175.862 176.600 -0.402 0.000 0.961 433 E CA -0.256 55.947 56.400 -0.328 0.000 0.797 433 E CB 0.573 30.093 29.700 -0.300 0.000 1.182 433 E HN 0.181 nan 8.360 nan 0.000 0.437 434 D N 1.659 121.848 120.400 -0.351 0.000 2.336 434 D HA -0.071 4.570 4.640 0.002 0.000 0.229 434 D C 0.898 176.909 176.300 -0.482 0.000 1.061 434 D CA 0.132 53.868 54.000 -0.439 0.000 0.875 434 D CB 0.197 40.764 40.800 -0.388 0.000 0.904 434 D HN 0.133 nan 8.370 nan 0.000 0.525 435 K N 0.074 120.251 120.400 -0.372 0.000 2.366 435 K HA 0.040 4.361 4.320 0.002 0.000 0.198 435 K C 0.845 177.229 176.600 -0.360 0.000 1.044 435 K CA 0.514 56.623 56.287 -0.296 0.000 0.973 435 K CB 0.386 32.791 32.500 -0.158 0.000 0.767 435 K HN 0.267 nan 8.250 nan 0.000 0.475 436 V N -3.482 116.115 119.914 -0.528 0.000 2.975 436 V HA 0.298 4.419 4.120 0.002 0.000 0.318 436 V C -0.133 175.526 176.094 -0.724 0.000 1.077 436 V CA -0.982 60.966 62.300 -0.586 0.000 1.000 436 V CB 1.124 32.337 31.823 -1.017 0.000 1.066 436 V HN 0.174 nan 8.190 nan 0.000 0.452 437 W N 0.840 121.922 121.300 -0.365 0.000 3.278 437 W HA 0.381 5.043 4.660 0.002 0.000 0.308 437 W C 0.658 177.095 176.519 -0.136 0.000 1.253 437 W CA -0.527 56.698 57.345 -0.200 0.000 1.759 437 W CB 0.299 29.725 29.460 -0.057 0.000 1.093 437 W HN 0.788 nan 8.180 nan 0.000 0.648 438 W N -0.414 120.906 121.300 0.033 0.000 2.594 438 W HA 0.784 5.446 4.660 0.002 0.000 0.365 438 W C -0.773 175.674 176.519 -0.119 0.000 1.196 438 W CA -1.018 56.308 57.345 -0.033 0.000 1.258 438 W CB 0.255 29.690 29.460 -0.041 0.000 1.405 438 W HN -0.525 nan 8.180 nan 0.000 0.640 439 T N 1.483 116.241 114.554 0.340 0.000 2.937 439 T HA 0.398 4.750 4.350 0.002 0.000 0.297 439 T C -0.903 173.953 174.700 0.260 0.000 0.991 439 T CA -0.211 62.002 62.100 0.189 0.000 0.990 439 T CB 1.955 70.818 68.868 -0.009 0.000 0.991 439 T HN 0.521 nan 8.240 nan 0.000 0.440 440 S N 2.267 118.135 115.700 0.279 0.000 2.880 440 S HA 0.816 5.287 4.470 0.002 0.000 0.308 440 S C -1.762 172.876 174.600 0.063 0.000 1.195 440 S CA -0.761 57.489 58.200 0.082 0.000 0.866 440 S CB 1.302 64.438 63.200 -0.108 0.000 1.254 440 S HN 0.925 nan 8.310 nan 0.000 0.571 441 N N -0.368 118.341 118.700 0.015 0.000 2.927 441 N HA 0.447 5.189 4.740 0.002 0.000 0.248 441 N C -1.424 174.108 175.510 0.038 0.000 1.443 441 N CA -0.394 52.682 53.050 0.043 0.000 0.870 441 N CB 1.308 39.819 38.487 0.039 0.000 1.444 441 N HN 0.701 nan 8.380 nan 0.000 0.519 442 S N -0.359 115.383 115.700 0.070 0.000 2.745 442 S HA 0.819 5.290 4.470 0.002 0.000 0.306 442 S C -0.584 174.055 174.600 0.065 0.000 1.137 442 S CA -0.742 57.506 58.200 0.080 0.000 0.900 442 S CB 1.331 64.593 63.200 0.103 0.000 1.176 442 S HN 0.560 nan 8.310 nan 0.000 0.520 443 I N 0.484 121.079 120.570 0.041 0.000 2.730 443 I HA 0.694 4.866 4.170 0.002 0.000 0.298 443 I C -1.245 174.867 176.117 -0.008 0.000 1.089 443 I CA -1.153 60.112 61.300 -0.058 0.000 1.041 443 I CB 2.182 39.926 38.000 -0.428 0.000 1.235 443 I HN 0.538 nan 8.210 nan 0.000 0.423 444 V N 4.228 124.136 119.914 -0.010 0.000 2.709 444 V HA 0.790 4.911 4.120 0.002 0.000 0.308 444 V C -0.809 175.233 176.094 -0.087 0.000 1.062 444 V CA -0.042 62.238 62.300 -0.033 0.000 0.901 444 V CB 2.256 34.077 31.823 -0.004 0.000 1.003 444 V HN 0.900 nan 8.190 nan 0.000 0.425 445 S N 7.529 123.163 115.700 -0.110 0.000 2.546 445 S HA 0.858 5.329 4.470 0.002 0.000 0.274 445 S C -1.006 173.434 174.600 -0.268 0.000 1.121 445 S CA -0.940 57.172 58.200 -0.148 0.000 0.887 445 S CB 2.057 65.407 63.200 0.250 0.000 1.094 445 S HN 0.744 nan 8.310 nan 0.000 0.474 446 M N 1.036 120.256 119.600 -0.634 0.000 2.691 446 M HA 0.654 5.136 4.480 0.002 0.000 0.293 446 M C -1.112 174.901 176.300 -0.479 0.000 1.259 446 M CA -0.500 54.486 55.300 -0.524 0.000 0.827 446 M CB 1.549 33.826 32.600 -0.538 0.000 1.753 446 M HN 0.782 nan 8.290 nan 0.000 0.465 447 c N 0.315 118.644 118.600 -0.453 0.000 3.080 447 c HA 0.707 5.279 4.570 0.002 0.000 0.307 447 c C 0.488 174.376 174.090 -0.335 0.000 1.311 447 c CA -0.678 55.425 56.329 -0.377 0.000 1.533 447 c CB 2.229 44.456 42.510 -0.472 0.000 1.970 447 c HN 1.011 nan 8.230 nan 0.000 0.467 448 S N 1.011 116.443 115.700 -0.446 0.000 2.603 448 S HA 0.613 5.085 4.470 0.002 0.000 0.268 448 S C -0.337 174.035 174.600 -0.380 0.000 1.317 448 S CA -0.264 57.436 58.200 -0.834 0.000 1.012 448 S CB 1.217 63.734 63.200 -1.138 0.000 0.926 448 S HN 0.930 nan 8.310 nan 0.000 0.539 449 S N -0.237 115.208 115.700 -0.426 0.000 2.548 449 S HA 0.539 5.010 4.470 0.002 0.000 0.286 449 S C 0.819 175.217 174.600 -0.337 0.000 1.098 449 S CA -0.166 57.902 58.200 -0.221 0.000 0.930 449 S CB 1.387 64.535 63.200 -0.086 0.000 1.070 449 S HN 0.990 nan 8.310 nan 0.000 0.480 450 T N 0.123 114.528 114.554 -0.248 0.000 3.100 450 T HA 0.239 4.591 4.350 0.002 0.000 0.253 450 T C 0.397 174.922 174.700 -0.290 0.000 1.118 450 T CA 0.128 62.070 62.100 -0.263 0.000 1.058 450 T CB -0.123 68.649 68.868 -0.160 0.000 0.953 450 T HN 0.476 nan 8.240 nan 0.000 0.515 451 E N 0.979 121.048 120.200 -0.218 0.000 2.312 451 E HA 0.383 4.734 4.350 0.002 0.000 0.259 451 E C -1.033 175.432 176.600 -0.226 0.000 1.122 451 E CA -0.870 55.463 56.400 -0.112 0.000 0.922 451 E CB 0.508 30.197 29.700 -0.019 0.000 1.109 451 E HN 0.373 nan 8.360 nan 0.000 0.442 452 F N 1.238 121.202 119.950 0.024 0.000 2.318 452 F HA 0.261 4.790 4.527 0.002 0.000 0.356 452 F C 0.246 176.084 175.800 0.064 0.000 1.109 452 F CA -0.359 57.673 58.000 0.052 0.000 1.234 452 F CB 0.104 39.142 39.000 0.062 0.000 1.545 452 F HN -0.006 nan 8.300 nan 0.000 0.534 453 L N 1.597 122.924 121.223 0.172 0.000 2.436 453 L HA 0.454 4.796 4.340 0.002 0.000 0.265 453 L C 1.206 178.191 176.870 0.191 0.000 1.168 453 L CA -0.635 54.303 54.840 0.162 0.000 0.815 453 L CB 0.419 42.567 42.059 0.147 0.000 1.109 453 L HN 0.549 nan 8.230 nan 0.000 0.462 454 G N 1.037 109.931 108.800 0.156 0.000 2.544 454 G HA2 0.318 4.279 3.960 0.002 0.000 0.242 454 G HA3 0.318 4.279 3.960 0.002 0.000 0.242 454 G C -0.566 174.454 174.900 0.200 0.000 1.247 454 G CA -0.441 44.746 45.100 0.146 0.000 0.840 454 G HN 0.718 nan 8.290 nan 0.000 0.578 455 Q N -0.618 119.311 119.800 0.215 0.000 2.257 455 Q HA 0.627 4.968 4.340 0.002 0.000 0.262 455 Q C -1.472 174.719 176.000 0.319 0.000 0.997 455 Q CA -1.048 54.936 55.803 0.302 0.000 0.873 455 Q CB 2.314 31.235 28.738 0.305 0.000 1.312 455 Q HN 0.500 nan 8.270 nan 0.000 0.450 456 W N 2.021 123.396 121.300 0.126 0.000 3.062 456 W HA 0.325 4.986 4.660 0.002 0.000 0.336 456 W C -1.691 174.718 176.519 -0.184 0.000 1.224 456 W CA -1.014 56.262 57.345 -0.115 0.000 1.159 456 W CB 1.828 31.088 29.460 -0.333 0.000 1.454 456 W HN 0.874 nan 8.180 nan 0.000 0.569 457 D N 0.657 120.880 120.400 -0.295 0.000 2.181 457 D HA 0.293 4.934 4.640 0.002 0.000 0.248 457 D C -1.158 174.718 176.300 -0.707 0.000 1.020 457 D CA -0.325 53.513 54.000 -0.270 0.000 0.891 457 D CB 1.369 42.087 40.800 -0.136 0.000 1.187 457 D HN 0.371 nan 8.370 nan 0.000 0.443 458 W N 2.081 123.328 121.300 -0.088 0.000 2.433 458 W HA 0.291 4.952 4.660 0.003 0.000 0.288 458 W C -2.215 174.273 176.519 -0.051 0.000 0.986 458 W CA -1.534 55.747 57.345 -0.107 0.000 1.680 458 W CB 1.265 30.720 29.460 -0.007 0.000 1.615 458 W HN 0.192 nan 8.180 nan 0.000 0.416 459 P HA 0.087 nan 4.420 nan 0.000 0.279 459 P C 0.540 177.902 177.300 0.104 0.000 1.276 459 P CA -0.055 63.084 63.100 0.065 0.000 0.801 459 P CB 1.821 33.510 31.700 -0.018 0.000 1.127 460 D N 0.141 120.613 120.400 0.121 0.000 2.104 460 D HA -0.121 4.521 4.640 0.002 0.000 0.194 460 D C 1.477 177.850 176.300 0.122 0.000 0.994 460 D CA 2.797 56.880 54.000 0.138 0.000 0.830 460 D CB -0.639 40.258 40.800 0.162 0.000 0.959 460 D HN 0.684 nan 8.370 nan 0.000 0.452 461 G N -0.827 108.032 108.800 0.097 0.000 2.217 461 G HA2 -0.187 3.774 3.960 0.002 0.000 0.246 461 G HA3 -0.187 3.774 3.960 0.002 0.000 0.246 461 G C 0.442 175.413 174.900 0.118 0.000 0.990 461 G CA 0.477 45.627 45.100 0.084 0.000 0.627 461 G HN 0.787 nan 8.290 nan 0.000 0.522 462 A N 0.200 123.119 122.820 0.165 0.000 2.322 462 A HA 0.674 4.995 4.320 0.002 0.000 0.269 462 A C 0.381 178.070 177.584 0.176 0.000 1.094 462 A CA 0.150 52.327 52.037 0.233 0.000 0.807 462 A CB 0.450 19.654 19.000 0.340 0.000 1.047 462 A HN 0.336 nan 8.150 nan 0.000 0.487 463 K N 2.583 123.066 120.400 0.138 0.000 2.334 463 K HA 0.278 4.599 4.320 0.002 0.000 0.265 463 K C 0.437 177.094 176.600 0.096 0.000 1.039 463 K CA -0.657 55.590 56.287 -0.068 0.000 0.920 463 K CB 1.060 33.229 32.500 -0.553 0.000 1.160 463 K HN 0.603 nan 8.250 nan 0.000 0.451 464 I N 2.610 123.272 120.570 0.153 0.000 2.315 464 I HA -0.285 3.886 4.170 0.002 0.000 0.251 464 I C 1.298 177.563 176.117 0.247 0.000 1.125 464 I CA 1.736 63.181 61.300 0.241 0.000 1.392 464 I CB -0.412 37.625 38.000 0.062 0.000 1.065 464 I HN 0.635 nan 8.210 nan 0.000 0.424 465 E N 0.066 120.305 120.200 0.066 0.000 2.209 465 E HA -0.236 4.115 4.350 0.002 0.000 0.196 465 E C 1.951 178.665 176.600 0.191 0.000 0.993 465 E CA 1.142 57.580 56.400 0.064 0.000 0.819 465 E CB -0.447 29.229 29.700 -0.041 0.000 0.745 465 E HN 0.471 nan 8.360 nan 0.000 0.477 466 Y N -1.096 119.278 120.300 0.123 0.000 2.497 466 Y HA -0.028 4.523 4.550 0.002 0.000 0.292 466 Y C 1.275 177.125 175.900 -0.083 0.000 1.137 466 Y CA 0.128 58.218 58.100 -0.017 0.000 1.285 466 Y CB -0.419 37.966 38.460 -0.125 0.000 0.991 466 Y HN 0.082 nan 8.280 nan 0.000 0.556 467 F N -0.966 119.152 119.950 0.281 0.000 2.776 467 F HA 0.131 4.659 4.527 0.002 0.000 0.300 467 F C 0.990 176.914 175.800 0.207 0.000 1.116 467 F CA -0.109 58.052 58.000 0.268 0.000 1.375 467 F CB -0.134 39.112 39.000 0.410 0.000 1.109 467 F HN -0.188 nan 8.300 nan 0.000 0.585 468 L N 0.000 121.401 121.223 0.296 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.958 54.840 0.197 0.000 0.813 468 L CB 0.000 42.141 42.059 0.136 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502