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 1jzr_1_D DATA FIRST_RESID 96 DATA SEQUENCE HVEYSRITKF FQEQPLEGYT LFSHRSAPNG FKVAIVLSEL GFHYNTIFLD DATA SEQUENCE FNLGEHRAPE FVSVNPNARV PALIDHGMDN LSIWESGAIL LHLVNKYYKE DATA SEQUENCE TGNPLLWSDD LADQSQINAW LFFQTSGHAP MIGQALHFRY FHSQKIASAV DATA SEQUENCE ERYTDEVRRV YGVVEMALAE RREALVMELD TENAAAYSAG TTPMSQSRFF DATA SEQUENCE DYPVWLVGDK LTIADLAFVP WNNVVDRIGI NIKIEFPEVY KWTKHMMRRP DATA SEQUENCE AVIKALRGE 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 96 H HA 0.000 nan 4.556 nan 0.000 0.296 96 H C 0.000 175.340 175.328 0.020 0.000 0.993 96 H CA 0.000 56.056 56.048 0.013 0.000 1.023 96 H CB 0.000 29.775 29.762 0.022 0.000 1.292 97 V N 1.881 121.912 119.914 0.195 0.000 2.409 97 V HA 0.294 4.428 4.120 0.022 0.000 0.290 97 V C -0.619 175.484 176.094 0.015 0.000 1.017 97 V CA -0.347 62.007 62.300 0.091 0.000 0.841 97 V CB 1.787 33.691 31.823 0.136 0.000 1.003 97 V HN 0.400 nan 8.190 nan 0.000 0.426 98 E N 4.428 124.630 120.200 0.003 0.000 2.210 98 E HA 0.593 4.956 4.350 0.022 0.000 0.266 98 E C -0.804 175.798 176.600 0.003 0.000 0.883 98 E CA -0.548 55.806 56.400 -0.076 0.000 0.761 98 E CB 1.390 31.065 29.700 -0.041 0.000 1.156 98 E HN 0.664 nan 8.360 nan 0.000 0.412 99 Y N 1.824 122.111 120.300 -0.022 0.000 2.898 99 Y HA 0.431 4.995 4.550 0.023 0.000 0.249 99 Y C 0.711 176.619 175.900 0.013 0.000 1.108 99 Y CA -0.515 57.569 58.100 -0.026 0.000 1.184 99 Y CB -0.417 38.008 38.460 -0.059 0.000 1.245 99 Y HN 0.291 nan 8.280 nan 0.000 0.611 100 S N 1.305 116.986 115.700 -0.031 0.000 2.419 100 S HA -0.230 4.254 4.470 0.022 0.000 0.235 100 S C 2.079 176.741 174.600 0.103 0.000 1.019 100 S CA 2.005 60.212 58.200 0.013 0.000 0.982 100 S CB -0.195 62.979 63.200 -0.043 0.000 0.789 100 S HN 0.774 nan 8.310 nan 0.000 0.490 101 R N 0.965 121.525 120.500 0.099 0.000 2.115 101 R HA 0.046 4.399 4.340 0.022 0.000 0.226 101 R C 1.671 178.067 176.300 0.161 0.000 1.100 101 R CA 1.062 57.222 56.100 0.101 0.000 0.980 101 R CB -0.513 29.821 30.300 0.057 0.000 0.875 101 R HN 0.267 nan 8.270 nan 0.000 0.445 102 I N 2.077 122.772 120.570 0.207 0.000 2.252 102 I HA -0.162 4.021 4.170 0.022 0.000 0.245 102 I C 1.950 178.339 176.117 0.453 0.000 1.102 102 I CA 1.525 62.994 61.300 0.282 0.000 1.385 102 I CB -1.480 36.661 38.000 0.236 0.000 1.064 102 I HN 0.228 nan 8.210 nan 0.000 0.414 103 T N 1.607 116.408 114.554 0.412 0.000 2.684 103 T HA -0.153 4.210 4.350 0.022 0.000 0.267 103 T C 1.935 176.820 174.700 0.309 0.000 1.036 103 T CA 1.191 63.527 62.100 0.392 0.000 1.148 103 T CB -0.107 68.932 68.868 0.284 0.000 0.863 103 T HN 0.182 nan 8.240 nan 0.000 0.436 104 K N 1.222 121.749 120.400 0.212 0.000 2.032 104 K HA -0.062 4.272 4.320 0.022 0.000 0.209 104 K C 1.942 178.607 176.600 0.109 0.000 1.048 104 K CA 1.153 57.520 56.287 0.133 0.000 0.927 104 K CB -1.114 31.444 32.500 0.096 0.000 0.712 104 K HN 0.449 nan 8.250 nan 0.000 0.441 105 F N 1.078 121.024 119.950 -0.006 0.000 2.120 105 F HA -0.201 4.337 4.527 0.019 0.000 0.300 105 F C 1.886 177.611 175.800 -0.125 0.000 1.095 105 F CA 1.430 59.353 58.000 -0.129 0.000 1.249 105 F CB -0.501 38.334 39.000 -0.274 0.000 0.995 105 F HN -0.072 nan 8.300 nan 0.000 0.480 106 F N 0.219 120.172 119.950 0.006 0.000 2.699 106 F HA -0.025 4.514 4.527 0.019 0.000 0.298 106 F C 1.743 177.473 175.800 -0.116 0.000 1.154 106 F CA 0.612 58.554 58.000 -0.095 0.000 1.457 106 F CB -0.313 38.762 39.000 0.125 0.000 1.106 106 F HN 0.091 nan 8.300 nan 0.000 0.585 107 Q N 0.699 120.528 119.800 0.048 0.000 2.189 107 Q HA 0.081 4.434 4.340 0.022 0.000 0.221 107 Q C -0.250 175.718 176.000 -0.053 0.000 0.848 107 Q CA 0.050 55.864 55.803 0.019 0.000 1.007 107 Q CB 0.115 28.883 28.738 0.049 0.000 1.116 107 Q HN 0.538 nan 8.270 nan 0.000 0.481 108 E N -1.024 119.087 120.200 -0.148 0.000 3.164 108 E HA 0.056 4.419 4.350 0.022 0.000 0.269 108 E C -1.023 175.395 176.600 -0.303 0.000 1.067 108 E CA -0.193 56.106 56.400 -0.168 0.000 1.212 108 E CB -0.248 29.387 29.700 -0.108 0.000 1.202 108 E HN 0.070 nan 8.360 nan 0.000 0.394 109 Q N 1.145 120.706 119.800 -0.399 0.000 2.417 109 Q HA 0.345 4.698 4.340 0.022 0.000 0.241 109 Q C -2.133 173.607 176.000 -0.433 0.000 1.008 109 Q CA -1.636 53.830 55.803 -0.562 0.000 0.901 109 Q CB 0.144 28.623 28.738 -0.432 0.000 1.259 109 Q HN 0.189 nan 8.270 nan 0.000 0.489 110 P HA 0.008 nan 4.420 nan 0.000 0.272 110 P C -0.083 176.967 177.300 -0.417 0.000 1.223 110 P CA 0.035 62.839 63.100 -0.493 0.000 0.784 110 P CB 0.584 31.972 31.700 -0.521 0.000 0.923 111 L N -0.135 120.968 121.223 -0.200 0.000 2.341 111 L HA 0.029 4.382 4.340 0.022 0.000 0.214 111 L C 1.518 178.358 176.870 -0.050 0.000 1.115 111 L CA 0.849 55.631 54.840 -0.097 0.000 0.820 111 L CB -0.191 41.829 42.059 -0.064 0.000 0.944 111 L HN 0.545 nan 8.230 nan 0.000 0.452 112 E N -0.395 119.765 120.200 -0.066 0.000 2.476 112 E HA 0.468 4.832 4.350 0.022 0.000 0.246 112 E C 0.234 176.813 176.600 -0.035 0.000 0.872 112 E CA 0.039 56.411 56.400 -0.046 0.000 0.867 112 E CB 0.587 30.268 29.700 -0.031 0.000 1.533 112 E HN -0.001 nan 8.360 nan 0.000 0.399 113 G N -0.666 108.077 108.800 -0.094 0.000 2.801 113 G HA2 -0.221 3.752 3.960 0.022 0.000 0.244 113 G HA3 -0.221 3.752 3.960 0.022 0.000 0.244 113 G C -1.208 173.555 174.900 -0.229 0.000 1.385 113 G CA 0.264 45.336 45.100 -0.047 0.000 0.894 113 G HN 0.469 nan 8.290 nan 0.000 0.562 114 Y N -1.090 119.357 120.300 0.245 0.000 2.570 114 Y HA 0.709 5.263 4.550 0.007 0.000 0.345 114 Y C 0.739 176.756 175.900 0.194 0.000 1.014 114 Y CA -0.449 57.739 58.100 0.147 0.000 1.063 114 Y CB 2.592 41.076 38.460 0.040 0.000 1.272 114 Y HN 0.604 nan 8.280 nan 0.000 0.477 115 T N 3.425 118.116 114.554 0.227 0.000 2.890 115 T HA 0.397 4.760 4.350 0.022 0.000 0.295 115 T C -1.234 173.439 174.700 -0.045 0.000 0.993 115 T CA -0.545 61.611 62.100 0.093 0.000 0.979 115 T CB 0.572 69.552 68.868 0.186 0.000 0.967 115 T HN 0.488 nan 8.240 nan 0.000 0.441 116 L N 4.247 125.382 121.223 -0.147 0.000 2.282 116 L HA 0.645 4.999 4.340 0.022 0.000 0.288 116 L C -1.271 175.388 176.870 -0.353 0.000 1.033 116 L CA -0.812 53.933 54.840 -0.158 0.000 0.807 116 L CB 0.504 42.456 42.059 -0.179 0.000 1.209 116 L HN 0.551 nan 8.230 nan 0.000 0.423 117 F N 3.935 123.837 119.950 -0.080 0.000 2.410 117 F HA 0.500 5.038 4.527 0.019 0.000 0.349 117 F C 0.538 176.309 175.800 -0.050 0.000 1.117 117 F CA 0.242 58.190 58.000 -0.086 0.000 1.104 117 F CB 1.871 40.950 39.000 0.132 0.000 1.122 117 F HN 0.487 nan 8.300 nan 0.000 0.483 118 S N 2.010 117.716 115.700 0.011 0.000 2.800 118 S HA 0.457 4.941 4.470 0.022 0.000 0.293 118 S C -2.097 172.688 174.600 0.309 0.000 1.209 118 S CA -0.591 57.675 58.200 0.110 0.000 0.884 118 S CB 1.432 64.592 63.200 -0.066 0.000 1.244 118 S HN 0.712 nan 8.310 nan 0.000 0.540 119 H N 0.648 119.914 119.070 0.326 0.000 2.806 119 H HA 0.483 5.052 4.556 0.022 0.000 0.367 119 H C 0.484 176.016 175.328 0.340 0.000 1.136 119 H CA -0.451 55.841 56.048 0.406 0.000 1.178 119 H CB 1.646 31.583 29.762 0.292 0.000 1.718 119 H HN 0.739 nan 8.280 nan 0.000 0.540 120 R N 1.349 121.806 120.500 -0.071 0.000 2.316 120 R HA -0.087 4.266 4.340 0.022 0.000 0.232 120 R C 0.715 177.176 176.300 0.268 0.000 1.137 120 R CA 1.503 57.551 56.100 -0.087 0.000 1.012 120 R CB 0.115 30.149 30.300 -0.442 0.000 0.859 120 R HN 0.458 nan 8.270 nan 0.000 0.474 121 S N -1.518 114.479 115.700 0.495 0.000 2.902 121 S HA 0.419 4.903 4.470 0.022 0.000 0.250 121 S C -0.084 174.582 174.600 0.111 0.000 1.046 121 S CA -0.695 57.645 58.200 0.233 0.000 1.069 121 S CB 1.319 64.598 63.200 0.132 0.000 0.967 121 S HN 0.182 nan 8.310 nan 0.000 0.530 122 A N 2.458 125.396 122.820 0.196 0.000 2.341 122 A HA 0.715 5.048 4.320 0.022 0.000 0.326 122 A C -1.622 175.974 177.584 0.021 0.000 1.402 122 A CA -1.775 50.303 52.037 0.068 0.000 0.957 122 A CB 0.489 19.575 19.000 0.143 0.000 1.151 122 A HN 0.269 nan 8.150 nan 0.000 0.533 123 P HA -0.205 nan 4.420 nan 0.000 0.216 123 P C 1.140 178.339 177.300 -0.167 0.000 1.154 123 P CA 1.441 64.242 63.100 -0.499 0.000 0.865 123 P CB 0.211 30.904 31.700 -1.679 0.000 0.789 124 N N -0.943 117.773 118.700 0.027 0.000 2.244 124 N HA -0.079 4.675 4.740 0.022 0.000 0.183 124 N C 1.967 177.528 175.510 0.084 0.000 1.016 124 N CA 1.512 54.666 53.050 0.173 0.000 0.866 124 N CB -1.066 37.566 38.487 0.242 0.000 0.980 124 N HN 0.186 nan 8.380 nan 0.000 0.430 125 G N 0.666 109.507 108.800 0.068 0.000 2.480 125 G HA2 -0.231 3.743 3.960 0.022 0.000 0.216 125 G HA3 -0.231 3.743 3.960 0.022 0.000 0.216 125 G C 1.252 176.091 174.900 -0.101 0.000 1.200 125 G CA 0.375 45.468 45.100 -0.012 0.000 0.782 125 G HN 0.232 nan 8.290 nan 0.000 0.554 126 F N 1.102 121.060 119.950 0.012 0.000 2.365 126 F HA 0.079 4.620 4.527 0.024 0.000 0.300 126 F C 2.544 178.325 175.800 -0.032 0.000 1.090 126 F CA 1.338 59.337 58.000 -0.002 0.000 1.408 126 F CB 0.093 39.087 39.000 -0.010 0.000 1.060 126 F HN 0.110 nan 8.300 nan 0.000 0.534 127 K N 0.319 120.785 120.400 0.109 0.000 2.097 127 K HA -0.133 4.201 4.320 0.022 0.000 0.206 127 K C 1.931 178.520 176.600 -0.017 0.000 1.049 127 K CA 1.327 57.649 56.287 0.058 0.000 0.933 127 K CB -0.145 32.403 32.500 0.081 0.000 0.717 127 K HN 0.112 nan 8.250 nan 0.000 0.442 128 V N 1.246 121.123 119.914 -0.063 0.000 2.307 128 V HA -0.207 3.926 4.120 0.022 0.000 0.245 128 V C 2.438 178.389 176.094 -0.239 0.000 1.045 128 V CA 1.838 64.050 62.300 -0.147 0.000 1.024 128 V CB -0.738 30.989 31.823 -0.160 0.000 0.651 128 V HN 0.482 nan 8.190 nan 0.000 0.449 129 A N 0.256 122.921 122.820 -0.258 0.000 1.903 129 A HA -0.266 4.068 4.320 0.022 0.000 0.219 129 A C 2.193 179.700 177.584 -0.128 0.000 1.191 129 A CA 2.400 54.248 52.037 -0.316 0.000 0.638 129 A CB -0.684 18.257 19.000 -0.099 0.000 0.823 129 A HN 0.503 nan 8.150 nan 0.000 0.451 130 I N -0.486 120.076 120.570 -0.013 0.000 2.091 130 I HA -0.281 3.902 4.170 0.022 0.000 0.239 130 I C 2.401 178.487 176.117 -0.051 0.000 1.061 130 I CA 1.764 63.067 61.300 0.005 0.000 1.317 130 I CB -0.562 37.445 38.000 0.012 0.000 1.031 130 I HN 0.200 nan 8.210 nan 0.000 0.401 131 V N 0.523 120.384 119.914 -0.089 0.000 2.332 131 V HA -0.285 3.849 4.120 0.022 0.000 0.248 131 V C 2.419 178.454 176.094 -0.098 0.000 1.055 131 V CA 1.457 63.692 62.300 -0.108 0.000 1.038 131 V CB -0.620 31.134 31.823 -0.115 0.000 0.651 131 V HN 0.296 nan 8.190 nan 0.000 0.450 132 L N 1.042 122.182 121.223 -0.139 0.000 1.989 132 L HA -0.164 4.190 4.340 0.022 0.000 0.211 132 L C 2.799 179.720 176.870 0.085 0.000 1.071 132 L CA 2.621 57.411 54.840 -0.084 0.000 0.749 132 L CB -1.304 40.452 42.059 -0.504 0.000 0.890 132 L HN 0.607 nan 8.230 nan 0.000 0.431 133 S N -1.418 114.351 115.700 0.115 0.000 2.357 133 S HA -0.188 4.295 4.470 0.022 0.000 0.221 133 S C 1.890 176.508 174.600 0.030 0.000 1.031 133 S CA 0.917 59.221 58.200 0.174 0.000 0.982 133 S CB -0.566 62.759 63.200 0.208 0.000 0.853 133 S HN 0.358 nan 8.310 nan 0.000 0.458 134 E N 1.181 121.360 120.200 -0.035 0.000 2.331 134 E HA 0.021 4.385 4.350 0.022 0.000 0.199 134 E C 1.347 177.824 176.600 -0.205 0.000 1.008 134 E CA 0.775 57.112 56.400 -0.106 0.000 0.843 134 E CB -0.365 29.260 29.700 -0.126 0.000 0.761 134 E HN 0.645 nan 8.360 nan 0.000 0.507 135 L N -1.991 119.091 121.223 -0.234 0.000 2.766 135 L HA 0.315 4.668 4.340 0.022 0.000 0.242 135 L C 1.366 178.017 176.870 -0.366 0.000 1.136 135 L CA 0.234 54.788 54.840 -0.477 0.000 0.933 135 L CB 0.433 42.169 42.059 -0.538 0.000 1.241 135 L HN 0.326 nan 8.230 nan 0.000 0.522 136 G N 0.339 109.068 108.800 -0.118 0.000 2.189 136 G HA2 -0.333 3.641 3.960 0.022 0.000 0.267 136 G HA3 -0.333 3.641 3.960 0.022 0.000 0.267 136 G C 0.261 175.255 174.900 0.158 0.000 0.975 136 G CA -0.197 44.916 45.100 0.021 0.000 0.644 136 G HN 0.269 nan 8.290 nan 0.000 0.537 137 F N 1.963 122.029 119.950 0.193 0.000 2.541 137 F HA 0.297 4.833 4.527 0.014 0.000 0.378 137 F C 1.252 177.334 175.800 0.470 0.000 1.068 137 F CA -0.881 57.254 58.000 0.225 0.000 1.199 137 F CB 0.450 39.407 39.000 -0.071 0.000 1.091 137 F HN 0.092 nan 8.300 nan 0.000 0.555 138 H N 4.049 123.427 119.070 0.513 0.000 2.975 138 H HA 0.139 4.711 4.556 0.027 0.000 0.303 138 H C -0.645 174.942 175.328 0.431 0.000 1.023 138 H CA -0.270 55.979 56.048 0.334 0.000 1.473 138 H CB -0.371 29.527 29.762 0.227 0.000 1.498 138 H HN 0.543 nan 8.280 nan 0.000 0.549 139 Y N 0.354 120.816 120.300 0.270 0.000 2.588 139 Y HA 0.545 5.109 4.550 0.022 0.000 0.343 139 Y C -0.940 174.993 175.900 0.055 0.000 1.065 139 Y CA -1.269 56.941 58.100 0.184 0.000 1.038 139 Y CB 1.576 40.110 38.460 0.123 0.000 1.297 139 Y HN 0.311 nan 8.280 nan 0.000 0.467 140 N N 0.959 119.727 118.700 0.112 0.000 2.284 140 N HA 0.445 5.198 4.740 0.022 0.000 0.300 140 N C -1.466 173.980 175.510 -0.107 0.000 1.047 140 N CA -0.576 52.435 53.050 -0.065 0.000 0.821 140 N CB 2.419 40.865 38.487 -0.069 0.000 1.337 140 N HN 0.798 nan 8.380 nan 0.000 0.482 141 T N 1.722 116.141 114.554 -0.225 0.000 2.829 141 T HA 0.563 4.927 4.350 0.022 0.000 0.282 141 T C 0.507 174.786 174.700 -0.701 0.000 0.990 141 T CA -0.376 61.435 62.100 -0.481 0.000 1.028 141 T CB 0.957 69.461 68.868 -0.608 0.000 0.951 141 T HN 0.265 nan 8.240 nan 0.000 0.460 142 I N 2.974 123.038 120.570 -0.843 0.000 2.382 142 I HA 0.347 4.530 4.170 0.022 0.000 0.286 142 I C -0.803 174.917 176.117 -0.662 0.000 1.002 142 I CA -0.753 60.105 61.300 -0.737 0.000 1.135 142 I CB 1.007 38.447 38.000 -0.935 0.000 1.288 142 I HN 0.585 nan 8.210 nan 0.000 0.448 143 F N 6.710 126.550 119.950 -0.184 0.000 2.404 143 F HA 0.340 4.882 4.527 0.025 0.000 0.359 143 F C 0.448 176.181 175.800 -0.110 0.000 1.134 143 F CA -0.464 57.456 58.000 -0.134 0.000 1.160 143 F CB 0.468 39.376 39.000 -0.154 0.000 1.186 143 F HN 0.187 nan 8.300 nan 0.000 0.526 144 L N 3.098 124.367 121.223 0.076 0.000 2.439 144 L HA 0.161 4.514 4.340 0.022 0.000 0.269 144 L C -0.017 176.882 176.870 0.049 0.000 1.179 144 L CA -0.055 54.752 54.840 -0.055 0.000 0.828 144 L CB 0.539 42.422 42.059 -0.294 0.000 1.106 144 L HN 0.497 nan 8.230 nan 0.000 0.467 145 D N 1.293 121.671 120.400 -0.036 0.000 2.453 145 D HA 0.201 4.854 4.640 0.022 0.000 0.238 145 D C 0.401 176.754 176.300 0.088 0.000 1.088 145 D CA -0.428 53.641 54.000 0.115 0.000 0.854 145 D CB 0.923 41.765 40.800 0.071 0.000 1.076 145 D HN 0.204 nan 8.370 nan 0.000 0.533 146 F N 2.076 122.142 119.950 0.194 0.000 2.325 146 F HA 0.015 4.555 4.527 0.021 0.000 0.299 146 F C 1.936 177.818 175.800 0.136 0.000 1.090 146 F CA 0.598 58.744 58.000 0.244 0.000 1.392 146 F CB -0.518 38.539 39.000 0.095 0.000 1.053 146 F HN 0.408 nan 8.300 nan 0.000 0.521 147 N N 0.335 119.181 118.700 0.244 0.000 2.309 147 N HA -0.097 4.657 4.740 0.022 0.000 0.182 147 N C 1.409 176.943 175.510 0.040 0.000 1.018 147 N CA 0.643 53.759 53.050 0.110 0.000 0.876 147 N CB -0.188 38.354 38.487 0.091 0.000 0.972 147 N HN 0.282 nan 8.380 nan 0.000 0.434 148 L N -0.210 121.045 121.223 0.053 0.000 2.592 148 L HA 0.226 4.579 4.340 0.022 0.000 0.227 148 L C 1.123 177.989 176.870 -0.007 0.000 1.127 148 L CA -0.173 54.678 54.840 0.018 0.000 0.884 148 L CB -0.002 42.075 42.059 0.029 0.000 1.065 148 L HN 0.192 nan 8.230 nan 0.000 0.457 149 G N 0.269 109.047 108.800 -0.037 0.000 2.179 149 G HA2 -0.307 3.667 3.960 0.022 0.000 0.257 149 G HA3 -0.307 3.667 3.960 0.022 0.000 0.257 149 G C 0.805 175.523 174.900 -0.303 0.000 1.010 149 G CA 0.657 45.635 45.100 -0.203 0.000 0.736 149 G HN 0.475 nan 8.290 nan 0.000 0.513 150 E N -0.150 119.931 120.200 -0.199 0.000 2.070 150 E HA -0.240 4.123 4.350 0.022 0.000 0.197 150 E C 2.082 178.409 176.600 -0.455 0.000 1.004 150 E CA 1.454 57.730 56.400 -0.207 0.000 0.805 150 E CB -0.375 29.216 29.700 -0.182 0.000 0.744 150 E HN 0.965 nan 8.360 nan 0.000 0.451 151 H N 0.368 119.106 119.070 -0.553 0.000 2.566 151 H HA -0.018 4.551 4.556 0.022 0.000 0.285 151 H C 1.330 176.562 175.328 -0.159 0.000 1.041 151 H CA 0.718 56.453 56.048 -0.522 0.000 1.207 151 H CB -0.190 29.232 29.762 -0.566 0.000 1.353 151 H HN 0.066 nan 8.280 nan 0.000 0.604 152 R N 0.575 120.656 120.500 -0.698 0.000 2.317 152 R HA 0.287 4.640 4.340 0.022 0.000 0.208 152 R C 0.601 176.506 176.300 -0.659 0.000 0.914 152 R CA 0.347 56.130 56.100 -0.530 0.000 1.060 152 R CB 0.496 30.510 30.300 -0.477 0.000 1.015 152 R HN 0.239 nan 8.270 nan 0.000 0.498 153 A N 2.625 124.910 122.820 -0.892 0.000 2.561 153 A HA 0.054 4.388 4.320 0.022 0.000 0.251 153 A C -1.604 175.714 177.584 -0.444 0.000 1.062 153 A CA -0.834 50.560 52.037 -1.071 0.000 0.761 153 A CB 0.156 18.874 19.000 -0.470 0.000 0.986 153 A HN -0.001 nan 8.150 nan 0.000 0.510 154 P HA -0.200 nan 4.420 nan 0.000 0.216 154 P C 1.185 178.344 177.300 -0.236 0.000 1.150 154 P CA 1.411 64.389 63.100 -0.204 0.000 0.843 154 P CB 0.211 31.853 31.700 -0.096 0.000 0.787 155 E N -1.588 118.469 120.200 -0.238 0.000 2.110 155 E HA -0.181 4.182 4.350 0.022 0.000 0.193 155 E C 1.893 178.006 176.600 -0.811 0.000 0.988 155 E CA 1.016 57.133 56.400 -0.471 0.000 0.804 155 E CB -0.888 28.606 29.700 -0.344 0.000 0.745 155 E HN 0.327 nan 8.360 nan 0.000 0.458 156 F N 1.567 121.116 119.950 -0.668 0.000 2.094 156 F HA -0.129 4.412 4.527 0.023 0.000 0.291 156 F C 2.317 177.858 175.800 -0.433 0.000 1.109 156 F CA 0.804 58.475 58.000 -0.549 0.000 1.221 156 F CB -0.472 38.345 39.000 -0.305 0.000 1.014 156 F HN -0.252 nan 8.300 nan 0.000 0.473 157 V N 0.648 120.346 119.914 -0.361 0.000 2.380 157 V HA -0.327 3.806 4.120 0.022 0.000 0.251 157 V C 2.555 178.380 176.094 -0.448 0.000 1.063 157 V CA 2.163 64.213 62.300 -0.416 0.000 1.055 157 V CB -1.365 30.317 31.823 -0.235 0.000 0.657 157 V HN 0.607 nan 8.190 nan 0.000 0.455 158 S N -1.615 113.851 115.700 -0.390 0.000 2.522 158 S HA 0.008 4.491 4.470 0.022 0.000 0.227 158 S C 1.578 175.962 174.600 -0.359 0.000 0.986 158 S CA 0.983 58.985 58.200 -0.331 0.000 0.929 158 S CB 0.484 63.529 63.200 -0.258 0.000 0.769 158 S HN 0.320 nan 8.310 nan 0.000 0.529 159 V N 1.639 121.274 119.914 -0.464 0.000 3.660 159 V HA 0.359 4.493 4.120 0.022 0.000 0.276 159 V C -0.014 175.808 176.094 -0.452 0.000 1.317 159 V CA 0.431 62.502 62.300 -0.382 0.000 1.097 159 V CB 0.027 31.633 31.823 -0.361 0.000 0.863 159 V HN 0.629 nan 8.190 nan 0.000 0.438 160 N N -0.162 118.112 118.700 -0.709 0.000 2.839 160 N HA 0.272 5.026 4.740 0.022 0.000 0.230 160 N C -2.129 172.831 175.510 -0.916 0.000 1.388 160 N CA -1.102 51.414 53.050 -0.890 0.000 0.747 160 N CB 1.598 39.584 38.487 -0.835 0.000 1.411 160 N HN -0.107 nan 8.380 nan 0.000 0.556 161 P HA -0.213 nan 4.420 nan 0.000 0.219 161 P C 0.868 177.834 177.300 -0.557 0.000 1.153 161 P CA 1.450 64.109 63.100 -0.735 0.000 0.865 161 P CB 0.233 31.450 31.700 -0.805 0.000 0.788 162 N N -1.631 116.693 118.700 -0.627 0.000 2.270 162 N HA -0.022 4.732 4.740 0.022 0.000 0.181 162 N C 0.474 175.906 175.510 -0.131 0.000 1.016 162 N CA 0.744 53.628 53.050 -0.276 0.000 0.870 162 N CB -0.105 38.308 38.487 -0.123 0.000 0.979 162 N HN -0.093 nan 8.380 nan 0.000 0.431 163 A N 0.319 123.036 122.820 -0.171 0.000 2.930 163 A HA -0.165 4.168 4.320 0.022 0.000 0.273 163 A C -0.443 177.286 177.584 0.242 0.000 1.435 163 A CA 0.782 52.859 52.037 0.067 0.000 0.780 163 A CB -1.626 17.475 19.000 0.170 0.000 1.034 163 A HN 0.340 nan 8.150 nan 0.000 0.562 164 R N -0.677 119.942 120.500 0.197 0.000 2.750 164 R HA 0.634 4.987 4.340 0.022 0.000 0.281 164 R C 0.136 176.629 176.300 0.320 0.000 0.972 164 R CA -0.035 56.217 56.100 0.255 0.000 0.912 164 R CB 1.974 32.360 30.300 0.144 0.000 1.187 164 R HN 0.867 nan 8.270 nan 0.000 0.464 165 V N -0.309 119.823 119.914 0.363 0.000 2.863 165 V HA 0.596 4.729 4.120 0.022 0.000 0.307 165 V C -1.941 174.288 176.094 0.225 0.000 1.061 165 V CA -1.704 60.800 62.300 0.341 0.000 1.024 165 V CB 1.051 33.103 31.823 0.383 0.000 1.049 165 V HN 0.644 nan 8.190 nan 0.000 0.471 166 P HA 0.664 nan 4.420 nan 0.000 0.282 166 P C -0.962 176.468 177.300 0.216 0.000 1.259 166 P CA -0.451 62.763 63.100 0.190 0.000 0.826 166 P CB 1.927 33.683 31.700 0.092 0.000 1.064 167 A N 2.022 125.009 122.820 0.279 0.000 2.381 167 A HA 0.595 4.928 4.320 0.022 0.000 0.299 167 A C -1.471 176.294 177.584 0.302 0.000 1.049 167 A CA -0.609 51.593 52.037 0.274 0.000 0.715 167 A CB 1.031 20.190 19.000 0.265 0.000 1.222 167 A HN 0.509 nan 8.150 nan 0.000 0.428 168 L N 3.287 124.618 121.223 0.179 0.000 2.346 168 L HA 0.702 5.055 4.340 0.022 0.000 0.274 168 L C -1.114 175.837 176.870 0.136 0.000 1.007 168 L CA -0.520 54.403 54.840 0.139 0.000 0.818 168 L CB 1.444 43.516 42.059 0.021 0.000 1.284 168 L HN 0.565 nan 8.230 nan 0.000 0.424 169 I N 3.860 124.511 120.570 0.135 0.000 2.355 169 I HA 0.269 4.453 4.170 0.022 0.000 0.288 169 I C -0.486 175.512 176.117 -0.199 0.000 0.999 169 I CA -0.340 60.964 61.300 0.007 0.000 1.163 169 I CB 1.302 39.347 38.000 0.075 0.000 1.316 169 I HN 0.570 nan 8.210 nan 0.000 0.454 170 D N 6.493 126.804 120.400 -0.149 0.000 2.499 170 D HA 0.120 4.773 4.640 0.022 0.000 0.225 170 D C 1.288 177.450 176.300 -0.231 0.000 1.124 170 D CA -0.282 53.626 54.000 -0.154 0.000 0.938 170 D CB 0.483 41.330 40.800 0.079 0.000 1.014 170 D HN 0.362 nan 8.370 nan 0.000 0.517 171 H N 2.420 121.411 119.070 -0.130 0.000 2.319 171 H HA -0.143 4.427 4.556 0.024 0.000 0.297 171 H C 1.951 177.210 175.328 -0.115 0.000 1.097 171 H CA 1.515 57.507 56.048 -0.094 0.000 1.285 171 H CB -0.429 29.273 29.762 -0.100 0.000 1.368 171 H HN 0.543 nan 8.280 nan 0.000 0.495 172 G N 0.779 109.524 108.800 -0.091 0.000 2.550 172 G HA2 -0.266 3.708 3.960 0.022 0.000 0.222 172 G HA3 -0.266 3.708 3.960 0.022 0.000 0.222 172 G C 1.107 175.992 174.900 -0.025 0.000 1.113 172 G CA 0.958 46.011 45.100 -0.080 0.000 0.748 172 G HN 0.330 nan 8.290 nan 0.000 0.585 173 M N 1.142 120.734 119.600 -0.013 0.000 3.344 173 M HA 0.234 4.728 4.480 0.022 0.000 0.224 173 M C -0.436 175.876 176.300 0.020 0.000 1.164 173 M CA -0.397 54.915 55.300 0.020 0.000 1.135 173 M CB 0.651 33.285 32.600 0.057 0.000 1.228 173 M HN -0.113 nan 8.290 nan 0.000 0.586 174 D N 2.029 122.444 120.400 0.024 0.000 2.697 174 D HA -0.197 4.456 4.640 0.022 0.000 0.235 174 D C -0.462 175.867 176.300 0.048 0.000 1.167 174 D CA 0.916 54.937 54.000 0.035 0.000 0.656 174 D CB -1.179 39.636 40.800 0.024 0.000 1.025 174 D HN 0.640 nan 8.370 nan 0.000 0.419 175 N N -1.451 117.290 118.700 0.068 0.000 2.714 175 N HA -0.238 4.516 4.740 0.022 0.000 0.253 175 N C 0.015 175.545 175.510 0.034 0.000 1.024 175 N CA 0.382 53.477 53.050 0.076 0.000 0.726 175 N CB -0.953 37.629 38.487 0.159 0.000 0.908 175 N HN 0.465 nan 8.380 nan 0.000 0.542 176 L N -0.128 121.089 121.223 -0.011 0.000 2.439 176 L HA 0.391 4.744 4.340 0.022 0.000 0.269 176 L C 0.485 177.332 176.870 -0.038 0.000 1.179 176 L CA 0.265 55.087 54.840 -0.031 0.000 0.828 176 L CB 1.275 43.295 42.059 -0.064 0.000 1.106 176 L HN 0.202 nan 8.230 nan 0.000 0.467 177 S N 4.046 119.734 115.700 -0.020 0.000 2.502 177 S HA 0.783 5.266 4.470 0.022 0.000 0.304 177 S C -0.874 173.726 174.600 0.001 0.000 1.097 177 S CA -0.563 57.653 58.200 0.027 0.000 1.045 177 S CB 0.529 63.773 63.200 0.073 0.000 1.019 177 S HN 0.438 nan 8.310 nan 0.000 0.481 178 I N 5.487 126.033 120.570 -0.041 0.000 2.447 178 I HA 0.452 4.636 4.170 0.022 0.000 0.287 178 I C 0.003 176.084 176.117 -0.059 0.000 1.023 178 I CA -0.446 60.749 61.300 -0.175 0.000 1.083 178 I CB 1.602 39.441 38.000 -0.270 0.000 1.245 178 I HN 0.783 nan 8.210 nan 0.000 0.434 179 W N 4.871 126.116 121.300 -0.092 0.000 2.390 179 W HA 0.570 5.247 4.660 0.028 0.000 0.397 179 W C -0.659 175.829 176.519 -0.052 0.000 0.839 179 W CA -0.356 56.943 57.345 -0.076 0.000 2.576 179 W CB 0.178 29.564 29.460 -0.123 0.000 1.346 179 W HN 0.367 nan 8.180 nan 0.000 0.708 180 E N 0.981 121.073 120.200 -0.179 0.000 2.291 180 E HA 0.053 4.416 4.350 0.022 0.000 0.276 180 E C 1.003 177.524 176.600 -0.131 0.000 0.896 180 E CA 0.070 56.383 56.400 -0.145 0.000 0.774 180 E CB 2.492 32.006 29.700 -0.311 0.000 1.227 180 E HN -0.010 nan 8.360 nan 0.000 0.413 181 S N 2.196 117.858 115.700 -0.062 0.000 2.378 181 S HA -0.235 4.249 4.470 0.022 0.000 0.229 181 S C 1.785 176.304 174.600 -0.135 0.000 1.052 181 S CA 2.097 60.258 58.200 -0.065 0.000 1.084 181 S CB -0.482 62.714 63.200 -0.007 0.000 0.950 181 S HN 0.632 nan 8.310 nan 0.000 0.440 182 G N 1.376 110.059 108.800 -0.195 0.000 2.446 182 G HA2 0.040 4.014 3.960 0.022 0.000 0.217 182 G HA3 0.040 4.014 3.960 0.022 0.000 0.217 182 G C 1.799 176.550 174.900 -0.249 0.000 1.168 182 G CA 1.240 46.178 45.100 -0.271 0.000 0.771 182 G HN 0.944 nan 8.290 nan 0.000 0.551 183 A N 0.764 123.430 122.820 -0.256 0.000 1.908 183 A HA -0.006 4.328 4.320 0.022 0.000 0.218 183 A C 2.422 179.899 177.584 -0.178 0.000 1.181 183 A CA 1.436 53.330 52.037 -0.240 0.000 0.627 183 A CB -0.379 18.410 19.000 -0.353 0.000 0.818 183 A HN 0.402 nan 8.150 nan 0.000 0.445 184 I N -0.081 120.389 120.570 -0.168 0.000 2.179 184 I HA -0.271 3.913 4.170 0.022 0.000 0.242 184 I C 2.340 178.398 176.117 -0.098 0.000 1.088 184 I CA 1.213 62.444 61.300 -0.115 0.000 1.357 184 I CB -0.424 37.513 38.000 -0.105 0.000 1.051 184 I HN 0.302 nan 8.210 nan 0.000 0.409 185 L N 0.247 121.387 121.223 -0.138 0.000 2.083 185 L HA -0.218 4.135 4.340 0.022 0.000 0.209 185 L C 2.538 179.271 176.870 -0.228 0.000 1.083 185 L CA 1.379 56.121 54.840 -0.163 0.000 0.752 185 L CB -0.722 41.240 42.059 -0.162 0.000 0.899 185 L HN 0.322 nan 8.230 nan 0.000 0.433 186 L N -1.115 119.964 121.223 -0.241 0.000 2.141 186 L HA -0.212 4.142 4.340 0.022 0.000 0.209 186 L C 2.713 179.443 176.870 -0.233 0.000 1.094 186 L CA 0.906 55.544 54.840 -0.337 0.000 0.763 186 L CB -0.793 41.126 42.059 -0.233 0.000 0.908 186 L HN 0.401 nan 8.230 nan 0.000 0.437 187 H N 0.856 119.806 119.070 -0.199 0.000 2.299 187 H HA -0.133 4.440 4.556 0.028 0.000 0.302 187 H C 2.318 177.581 175.328 -0.107 0.000 1.078 187 H CA 1.684 57.653 56.048 -0.132 0.000 1.323 187 H CB 0.190 29.881 29.762 -0.118 0.000 1.381 187 H HN 0.246 nan 8.280 nan 0.000 0.498 188 L N 0.751 121.897 121.223 -0.129 0.000 1.994 188 L HA -0.183 4.171 4.340 0.022 0.000 0.208 188 L C 3.073 179.954 176.870 0.018 0.000 1.071 188 L CA 1.517 56.315 54.840 -0.069 0.000 0.745 188 L CB -0.706 41.329 42.059 -0.040 0.000 0.892 188 L HN 0.213 nan 8.230 nan 0.000 0.431 189 V N -2.377 117.446 119.914 -0.152 0.000 2.343 189 V HA -0.237 3.897 4.120 0.022 0.000 0.247 189 V C 2.048 178.077 176.094 -0.108 0.000 1.051 189 V CA 2.230 64.421 62.300 -0.180 0.000 1.036 189 V CB -1.046 30.444 31.823 -0.555 0.000 0.654 189 V HN 0.375 nan 8.190 nan 0.000 0.451 190 N N 0.949 119.501 118.700 -0.245 0.000 2.025 190 N HA -0.183 4.570 4.740 0.022 0.000 0.194 190 N C 1.886 177.446 175.510 0.083 0.000 1.044 190 N CA 2.195 55.232 53.050 -0.021 0.000 0.851 190 N CB -0.418 38.024 38.487 -0.075 0.000 1.036 190 N HN 0.618 nan 8.380 nan 0.000 0.422 191 K N -0.784 119.590 120.400 -0.042 0.000 2.063 191 K HA -0.203 4.130 4.320 0.022 0.000 0.208 191 K C 1.990 178.707 176.600 0.194 0.000 1.048 191 K CA 1.115 57.407 56.287 0.008 0.000 0.928 191 K CB -0.283 32.133 32.500 -0.140 0.000 0.713 191 K HN 0.223 nan 8.250 nan 0.000 0.442 192 Y N -0.031 120.394 120.300 0.209 0.000 2.128 192 Y HA -0.330 4.234 4.550 0.024 0.000 0.284 192 Y C 2.173 178.188 175.900 0.191 0.000 1.154 192 Y CA 2.079 60.286 58.100 0.178 0.000 1.149 192 Y CB -0.497 38.005 38.460 0.069 0.000 0.976 192 Y HN 0.212 nan 8.280 nan 0.000 0.505 193 Y N 1.262 121.663 120.300 0.168 0.000 2.224 193 Y HA -0.211 4.355 4.550 0.027 0.000 0.289 193 Y C 2.469 178.387 175.900 0.030 0.000 1.146 193 Y CA 2.098 60.279 58.100 0.134 0.000 1.182 193 Y CB -0.675 37.959 38.460 0.289 0.000 0.983 193 Y HN 0.182 nan 8.280 nan 0.000 0.524 194 K N 0.160 120.544 120.400 -0.026 0.000 2.147 194 K HA -0.165 4.168 4.320 0.022 0.000 0.205 194 K C 1.734 178.242 176.600 -0.153 0.000 1.049 194 K CA 1.877 58.071 56.287 -0.155 0.000 0.936 194 K CB -0.066 32.404 32.500 -0.049 0.000 0.722 194 K HN 0.474 nan 8.250 nan 0.000 0.446 195 E N -1.010 119.114 120.200 -0.128 0.000 2.216 195 E HA -0.066 4.298 4.350 0.022 0.000 0.192 195 E C 1.756 178.240 176.600 -0.193 0.000 0.973 195 E CA 1.393 57.711 56.400 -0.136 0.000 0.851 195 E CB 0.440 30.083 29.700 -0.094 0.000 0.804 195 E HN 0.480 nan 8.360 nan 0.000 0.477 196 T N -3.582 110.808 114.554 -0.274 0.000 3.042 196 T HA 0.271 4.635 4.350 0.022 0.000 0.245 196 T C 1.702 176.339 174.700 -0.105 0.000 1.029 196 T CA 0.770 62.727 62.100 -0.238 0.000 1.120 196 T CB 0.754 69.366 68.868 -0.426 0.000 0.917 196 T HN 0.244 nan 8.240 nan 0.000 0.467 197 G N 1.679 110.431 108.800 -0.079 0.000 2.241 197 G HA2 -0.243 3.730 3.960 0.022 0.000 0.244 197 G HA3 -0.243 3.730 3.960 0.022 0.000 0.244 197 G C 0.007 175.091 174.900 0.307 0.000 0.998 197 G CA 0.079 45.170 45.100 -0.016 0.000 0.621 197 G HN 0.881 nan 8.290 nan 0.000 0.519 198 N N 1.849 120.716 118.700 0.278 0.000 2.457 198 N HA 0.522 5.276 4.740 0.022 0.000 0.250 198 N C -2.076 173.664 175.510 0.384 0.000 0.982 198 N CA -2.122 51.102 53.050 0.291 0.000 0.941 198 N CB 1.595 40.211 38.487 0.214 0.000 1.120 198 N HN 0.097 nan 8.380 nan 0.000 0.505 199 P HA 0.024 nan 4.420 nan 0.000 0.235 199 P C -0.255 177.113 177.300 0.112 0.000 1.765 199 P CA 0.006 63.122 63.100 0.027 0.000 1.034 199 P CB -0.122 31.313 31.700 -0.443 0.000 1.984 200 L N 3.382 124.710 121.223 0.175 0.000 2.562 200 L HA -0.006 4.348 4.340 0.022 0.000 0.271 200 L C 1.516 178.348 176.870 -0.064 0.000 1.167 200 L CA 0.234 55.050 54.840 -0.040 0.000 0.917 200 L CB -0.216 41.650 42.059 -0.322 0.000 1.187 200 L HN 0.329 nan 8.230 nan 0.000 0.482 201 L N 2.526 123.708 121.223 -0.070 0.000 5.081 201 L HA -0.316 4.037 4.340 0.022 0.000 0.423 201 L C 0.471 177.422 176.870 0.136 0.000 1.019 201 L CA 0.873 55.683 54.840 -0.051 0.000 1.223 201 L CB -1.661 40.329 42.059 -0.115 0.000 1.940 201 L HN 0.710 nan 8.230 nan 0.000 0.675 202 W N -0.230 121.003 121.300 -0.112 0.000 3.630 202 W HA 0.619 5.286 4.660 0.011 0.000 0.433 202 W C 0.010 176.453 176.519 -0.127 0.000 1.279 202 W CA 0.027 57.314 57.345 -0.096 0.000 0.929 202 W CB 1.743 31.147 29.460 -0.092 0.000 2.266 202 W HN -0.170 nan 8.180 nan 0.000 0.658 203 S N 0.705 116.035 115.700 -0.617 0.000 2.563 203 S HA 0.060 4.543 4.470 0.022 0.000 0.279 203 S C -0.571 173.473 174.600 -0.927 0.000 1.155 203 S CA -0.437 57.369 58.200 -0.657 0.000 0.928 203 S CB 0.944 63.850 63.200 -0.490 0.000 1.107 203 S HN 0.479 nan 8.310 nan 0.000 0.462 204 D N 2.147 122.167 120.400 -0.634 0.000 2.319 204 D HA 0.154 4.807 4.640 0.022 0.000 0.230 204 D C 0.001 176.136 176.300 -0.275 0.000 1.094 204 D CA 0.004 53.705 54.000 -0.499 0.000 0.856 204 D CB -0.090 40.532 40.800 -0.296 0.000 0.915 204 D HN 0.443 nan 8.370 nan 0.000 0.517 205 D N -0.030 120.181 120.400 -0.315 0.000 2.344 205 D HA 0.113 4.766 4.640 0.022 0.000 0.239 205 D C 0.962 177.125 176.300 -0.229 0.000 1.064 205 D CA -0.789 53.090 54.000 -0.201 0.000 0.829 205 D CB 1.338 42.046 40.800 -0.153 0.000 1.129 205 D HN -0.113 nan 8.370 nan 0.000 0.506 206 L N 4.892 126.026 121.223 -0.149 0.000 2.042 206 L HA -0.029 4.325 4.340 0.022 0.000 0.210 206 L C 1.977 178.788 176.870 -0.100 0.000 1.076 206 L CA 2.449 57.217 54.840 -0.120 0.000 0.749 206 L CB -0.797 41.229 42.059 -0.055 0.000 0.893 206 L HN 0.597 nan 8.230 nan 0.000 0.432 207 A N -0.774 121.999 122.820 -0.078 0.000 1.908 207 A HA -0.249 4.084 4.320 0.022 0.000 0.218 207 A C 1.985 179.537 177.584 -0.053 0.000 1.181 207 A CA 2.074 54.081 52.037 -0.051 0.000 0.627 207 A CB -0.853 18.124 19.000 -0.038 0.000 0.818 207 A HN 0.553 nan 8.150 nan 0.000 0.445 208 D N -0.659 119.683 120.400 -0.097 0.000 2.149 208 D HA -0.100 4.554 4.640 0.022 0.000 0.201 208 D C 2.213 178.438 176.300 -0.124 0.000 0.972 208 D CA 1.257 55.200 54.000 -0.095 0.000 0.835 208 D CB -0.428 40.281 40.800 -0.151 0.000 0.966 208 D HN 0.625 nan 8.370 nan 0.000 0.476 209 Q N 0.363 120.003 119.800 -0.267 0.000 2.084 209 Q HA -0.123 4.230 4.340 0.022 0.000 0.202 209 Q C 2.270 178.299 176.000 0.048 0.000 0.978 209 Q CA 1.704 57.319 55.803 -0.313 0.000 0.844 209 Q CB -0.108 28.356 28.738 -0.457 0.000 0.898 209 Q HN 0.307 nan 8.270 nan 0.000 0.426 210 S N 0.357 116.073 115.700 0.026 0.000 2.383 210 S HA -0.163 4.320 4.470 0.022 0.000 0.227 210 S C 1.871 176.523 174.600 0.086 0.000 1.026 210 S CA 0.739 58.977 58.200 0.063 0.000 0.981 210 S CB -0.116 63.091 63.200 0.013 0.000 0.818 210 S HN 0.233 nan 8.310 nan 0.000 0.472 211 Q N 1.124 120.976 119.800 0.087 0.000 2.119 211 Q HA 0.153 4.506 4.340 0.022 0.000 0.201 211 Q C 2.301 178.484 176.000 0.304 0.000 0.972 211 Q CA 1.149 57.041 55.803 0.148 0.000 0.847 211 Q CB -0.542 28.292 28.738 0.160 0.000 0.903 211 Q HN 0.662 nan 8.270 nan 0.000 0.433 212 I N 0.640 121.393 120.570 0.304 0.000 2.333 212 I HA -0.218 3.966 4.170 0.022 0.000 0.246 212 I C 1.680 178.054 176.117 0.428 0.000 1.106 212 I CA 0.779 62.331 61.300 0.421 0.000 1.411 212 I CB -0.269 38.002 38.000 0.452 0.000 1.082 212 I HN 0.239 nan 8.210 nan 0.000 0.420 213 N N 0.917 119.847 118.700 0.383 0.000 2.309 213 N HA -0.104 4.649 4.740 0.022 0.000 0.182 213 N C 1.975 177.720 175.510 0.390 0.000 1.018 213 N CA 0.887 54.180 53.050 0.405 0.000 0.876 213 N CB -0.068 38.656 38.487 0.395 0.000 0.972 213 N HN 0.311 nan 8.380 nan 0.000 0.434 214 A N 0.800 123.749 122.820 0.216 0.000 1.877 214 A HA -0.137 4.197 4.320 0.022 0.000 0.216 214 A C 1.685 179.335 177.584 0.111 0.000 1.186 214 A CA 1.056 53.120 52.037 0.045 0.000 0.620 214 A CB -0.949 17.932 19.000 -0.198 0.000 0.822 214 A HN 0.419 nan 8.150 nan 0.000 0.443 215 W N -0.858 120.626 121.300 0.305 0.000 2.418 215 W HA -0.023 4.649 4.660 0.019 0.000 0.292 215 W C 2.001 178.694 176.519 0.289 0.000 1.213 215 W CA 0.603 58.190 57.345 0.404 0.000 1.283 215 W CB -0.306 29.397 29.460 0.406 0.000 1.119 215 W HN 0.341 nan 8.180 nan 0.000 0.542 216 L N -0.563 120.901 121.223 0.400 0.000 2.012 216 L HA -0.164 4.189 4.340 0.022 0.000 0.210 216 L C 1.991 178.851 176.870 -0.017 0.000 1.073 216 L CA 1.883 56.793 54.840 0.117 0.000 0.748 216 L CB -1.390 40.709 42.059 0.067 0.000 0.891 216 L HN -0.042 nan 8.230 nan 0.000 0.431 217 F N -1.657 118.345 119.950 0.086 0.000 2.186 217 F HA -0.203 4.335 4.527 0.018 0.000 0.299 217 F C 2.288 178.150 175.800 0.102 0.000 1.090 217 F CA 1.523 59.556 58.000 0.055 0.000 1.307 217 F CB -0.595 38.433 39.000 0.048 0.000 1.019 217 F HN 0.172 nan 8.300 nan 0.000 0.489 218 F N 0.976 121.021 119.950 0.158 0.000 2.171 218 F HA -0.212 4.327 4.527 0.021 0.000 0.300 218 F C 2.475 178.309 175.800 0.056 0.000 1.090 218 F CA 1.655 59.717 58.000 0.103 0.000 1.293 218 F CB -0.844 38.212 39.000 0.092 0.000 1.013 218 F HN -0.023 nan 8.300 nan 0.000 0.486 219 Q N 0.312 119.965 119.800 -0.244 0.000 2.049 219 Q HA -0.138 4.216 4.340 0.022 0.000 0.198 219 Q C 2.239 177.975 176.000 -0.440 0.000 0.971 219 Q CA 2.590 57.993 55.803 -0.668 0.000 0.833 219 Q CB -0.577 27.412 28.738 -1.249 0.000 0.896 219 Q HN 0.554 nan 8.270 nan 0.000 0.434 220 T N -1.544 112.818 114.554 -0.321 0.000 2.867 220 T HA -0.077 4.287 4.350 0.022 0.000 0.268 220 T C 1.914 176.507 174.700 -0.178 0.000 1.057 220 T CA 1.631 63.569 62.100 -0.270 0.000 1.136 220 T CB -0.282 68.420 68.868 -0.277 0.000 0.874 220 T HN 0.277 nan 8.240 nan 0.000 0.466 221 S N -0.080 115.574 115.700 -0.076 0.000 2.512 221 S HA 0.458 4.942 4.470 0.022 0.000 0.216 221 S C 1.828 176.448 174.600 0.033 0.000 1.006 221 S CA 0.204 58.411 58.200 0.012 0.000 0.915 221 S CB 0.159 63.434 63.200 0.125 0.000 0.824 221 S HN 0.629 nan 8.310 nan 0.000 0.497 222 G N -0.593 108.218 108.800 0.018 0.000 3.215 222 G HA2 0.221 4.194 3.960 0.022 0.000 0.236 222 G HA3 0.221 4.194 3.960 0.022 0.000 0.236 222 G C 0.850 175.732 174.900 -0.030 0.000 1.029 222 G CA -0.092 45.052 45.100 0.073 0.000 0.909 222 G HN 0.495 nan 8.290 nan 0.000 0.543 223 H N 0.292 119.170 119.070 -0.321 0.000 2.332 223 H HA 0.286 4.855 4.556 0.023 0.000 0.316 223 H C 2.702 177.770 175.328 -0.433 0.000 1.069 223 H CA 0.934 56.751 56.048 -0.385 0.000 1.484 223 H CB 0.372 29.803 29.762 -0.551 0.000 1.496 223 H HN 0.169 nan 8.280 nan 0.000 0.623 224 A N 1.800 124.235 122.820 -0.642 0.000 1.865 224 A HA -0.085 4.248 4.320 0.022 0.000 0.217 224 A C -0.326 176.933 177.584 -0.541 0.000 1.191 224 A CA 1.650 53.036 52.037 -1.086 0.000 0.623 224 A CB -1.521 16.683 19.000 -1.326 0.000 0.826 224 A HN 0.408 nan 8.150 nan 0.000 0.444 225 P HA -0.187 nan 4.420 nan 0.000 0.215 225 P C 1.651 178.882 177.300 -0.114 0.000 1.157 225 P CA 1.425 64.437 63.100 -0.146 0.000 0.874 225 P CB -0.163 31.491 31.700 -0.077 0.000 0.790 226 M N -1.715 117.838 119.600 -0.078 0.000 2.175 226 M HA -0.069 4.425 4.480 0.022 0.000 0.264 226 M C 2.260 178.556 176.300 -0.007 0.000 1.063 226 M CA 1.485 56.804 55.300 0.031 0.000 1.119 226 M CB -1.464 31.206 32.600 0.116 0.000 1.377 226 M HN -0.020 nan 8.290 nan 0.000 0.415 227 I N 0.084 120.599 120.570 -0.091 0.000 2.163 227 I HA -0.220 3.963 4.170 0.022 0.000 0.243 227 I C 2.584 178.752 176.117 0.084 0.000 1.085 227 I CA 1.491 62.793 61.300 0.004 0.000 1.347 227 I CB -0.950 37.041 38.000 -0.014 0.000 1.044 227 I HN 0.335 nan 8.210 nan 0.000 0.408 228 G N -0.022 108.805 108.800 0.046 0.000 2.442 228 G HA2 -0.231 3.743 3.960 0.022 0.000 0.219 228 G HA3 -0.231 3.743 3.960 0.022 0.000 0.219 228 G C 1.560 176.476 174.900 0.027 0.000 1.141 228 G CA 0.449 45.605 45.100 0.093 0.000 0.763 228 G HN 0.287 nan 8.290 nan 0.000 0.554 229 Q N 0.753 120.472 119.800 -0.134 0.000 2.046 229 Q HA 0.056 4.410 4.340 0.022 0.000 0.200 229 Q C 2.973 178.944 176.000 -0.048 0.000 0.975 229 Q CA 1.373 56.995 55.803 -0.301 0.000 0.836 229 Q CB -1.128 26.863 28.738 -1.244 0.000 0.896 229 Q HN 0.414 nan 8.270 nan 0.000 0.428 230 A N 1.299 124.135 122.820 0.027 0.000 1.873 230 A HA -0.194 4.139 4.320 0.022 0.000 0.218 230 A C 2.307 179.939 177.584 0.080 0.000 1.193 230 A CA 1.527 53.660 52.037 0.161 0.000 0.629 230 A CB -0.996 18.095 19.000 0.151 0.000 0.826 230 A HN 0.337 nan 8.150 nan 0.000 0.447 231 L N -1.629 119.654 121.223 0.099 0.000 2.043 231 L HA -0.275 4.079 4.340 0.022 0.000 0.212 231 L C 2.688 179.637 176.870 0.131 0.000 1.075 231 L CA 2.027 56.940 54.840 0.121 0.000 0.752 231 L CB -0.633 41.612 42.059 0.309 0.000 0.891 231 L HN 0.698 nan 8.230 nan 0.000 0.432 232 H N -0.182 118.941 119.070 0.089 0.000 2.267 232 H HA -0.206 4.363 4.556 0.023 0.000 0.297 232 H C 1.916 177.173 175.328 -0.119 0.000 1.080 232 H CA 2.044 58.109 56.048 0.028 0.000 1.278 232 H CB -0.386 29.269 29.762 -0.178 0.000 1.365 232 H HN 0.191 nan 8.280 nan 0.000 0.489 233 F N -0.133 119.710 119.950 -0.178 0.000 2.451 233 F HA 0.024 4.564 4.527 0.022 0.000 0.299 233 F C 2.768 178.438 175.800 -0.218 0.000 1.101 233 F CA 1.066 58.922 58.000 -0.240 0.000 1.436 233 F CB -0.117 38.813 39.000 -0.118 0.000 1.074 233 F HN 0.148 nan 8.300 nan 0.000 0.553 234 R N -1.210 119.196 120.500 -0.158 0.000 2.127 234 R HA -0.037 4.316 4.340 0.022 0.000 0.217 234 R C 1.159 177.150 176.300 -0.515 0.000 1.074 234 R CA 1.384 57.248 56.100 -0.394 0.000 0.991 234 R CB -0.057 29.852 30.300 -0.651 0.000 0.895 234 R HN 0.350 nan 8.270 nan 0.000 0.450 235 Y N -2.615 117.444 120.300 -0.402 0.000 2.701 235 Y HA 0.207 4.771 4.550 0.022 0.000 0.275 235 Y C 0.501 175.907 175.900 -0.824 0.000 1.133 235 Y CA -0.623 57.021 58.100 -0.760 0.000 1.241 235 Y CB 0.674 38.337 38.460 -1.329 0.000 1.389 235 Y HN -0.096 nan 8.280 nan 0.000 0.486 236 F N -0.915 119.055 119.950 0.034 0.000 2.735 236 F HA 0.256 4.796 4.527 0.023 0.000 0.304 236 F C 0.521 176.215 175.800 -0.177 0.000 1.119 236 F CA -0.464 57.522 58.000 -0.022 0.000 1.280 236 F CB -0.190 38.861 39.000 0.085 0.000 0.994 236 F HN 0.057 nan 8.300 nan 0.000 0.520 237 H N 0.830 119.654 119.070 -0.411 0.000 2.505 237 H HA 0.112 4.682 4.556 0.022 0.000 0.355 237 H C 1.197 176.463 175.328 -0.102 0.000 1.179 237 H CA 0.388 56.173 56.048 -0.438 0.000 1.343 237 H CB 1.789 31.152 29.762 -0.664 0.000 1.501 237 H HN 0.192 nan 8.280 nan 0.000 0.569 238 S N 2.208 117.587 115.700 -0.534 0.000 2.653 238 S HA -0.037 4.446 4.470 0.022 0.000 0.233 238 S C 0.584 175.123 174.600 -0.103 0.000 0.970 238 S CA 0.361 58.404 58.200 -0.261 0.000 0.947 238 S CB 0.042 63.076 63.200 -0.277 0.000 0.771 238 S HN 0.663 nan 8.310 nan 0.000 0.538 239 Q N -0.081 119.733 119.800 0.024 0.000 2.776 239 Q HA 0.295 4.648 4.340 0.022 0.000 0.289 239 Q C -2.073 174.044 176.000 0.195 0.000 0.912 239 Q CA -0.792 55.089 55.803 0.130 0.000 0.789 239 Q CB 0.958 29.791 28.738 0.158 0.000 1.498 239 Q HN 0.323 nan 8.270 nan 0.000 0.408 240 K N 2.162 122.636 120.400 0.124 0.000 2.183 240 K HA 0.598 4.931 4.320 0.022 0.000 0.274 240 K C -0.665 175.995 176.600 0.101 0.000 1.009 240 K CA -0.234 56.113 56.287 0.100 0.000 0.888 240 K CB 0.997 33.528 32.500 0.053 0.000 1.078 240 K HN 0.386 nan 8.250 nan 0.000 0.459 241 I N 2.463 123.091 120.570 0.096 0.000 2.576 241 I HA 0.102 4.286 4.170 0.022 0.000 0.279 241 I C 0.787 176.902 176.117 -0.003 0.000 1.114 241 I CA -0.416 60.913 61.300 0.047 0.000 1.076 241 I CB 1.804 39.834 38.000 0.050 0.000 1.212 241 I HN 0.775 nan 8.210 nan 0.000 0.472 242 A N 3.703 126.517 122.820 -0.010 0.000 1.948 242 A HA -0.222 4.112 4.320 0.022 0.000 0.220 242 A C 2.398 179.947 177.584 -0.060 0.000 1.177 242 A CA 2.562 54.583 52.037 -0.027 0.000 0.636 242 A CB -0.503 18.485 19.000 -0.021 0.000 0.815 242 A HN 0.784 nan 8.150 nan 0.000 0.449 243 S N 0.124 115.779 115.700 -0.074 0.000 2.370 243 S HA -0.014 4.469 4.470 0.022 0.000 0.226 243 S C 2.073 176.560 174.600 -0.188 0.000 1.033 243 S CA 1.510 59.643 58.200 -0.111 0.000 1.011 243 S CB -0.727 62.415 63.200 -0.098 0.000 0.852 243 S HN 0.974 nan 8.310 nan 0.000 0.457 244 A N 1.419 124.090 122.820 -0.248 0.000 1.897 244 A HA 0.155 4.488 4.320 0.022 0.000 0.215 244 A C 2.436 179.862 177.584 -0.263 0.000 1.181 244 A CA 1.378 53.138 52.037 -0.461 0.000 0.620 244 A CB -1.066 17.353 19.000 -0.968 0.000 0.821 244 A HN 0.438 nan 8.150 nan 0.000 0.443 245 V N 0.232 120.085 119.914 -0.100 0.000 2.295 245 V HA -0.288 3.845 4.120 0.022 0.000 0.246 245 V C 2.540 178.631 176.094 -0.005 0.000 1.049 245 V CA 2.372 64.688 62.300 0.026 0.000 1.024 245 V CB -0.728 31.101 31.823 0.009 0.000 0.648 245 V HN 0.796 nan 8.190 nan 0.000 0.447 246 E N 0.208 120.371 120.200 -0.062 0.000 2.204 246 E HA -0.270 4.093 4.350 0.022 0.000 0.195 246 E C 2.391 178.921 176.600 -0.117 0.000 0.990 246 E CA 1.137 57.499 56.400 -0.063 0.000 0.821 246 E CB -0.106 29.557 29.700 -0.062 0.000 0.750 246 E HN 0.514 nan 8.360 nan 0.000 0.477 247 R N -0.552 119.805 120.500 -0.238 0.000 2.083 247 R HA -0.195 4.158 4.340 0.022 0.000 0.237 247 R C 1.644 177.662 176.300 -0.471 0.000 1.137 247 R CA 1.936 57.780 56.100 -0.426 0.000 0.951 247 R CB -0.270 29.600 30.300 -0.716 0.000 0.851 247 R HN 0.303 nan 8.270 nan 0.000 0.434 248 Y N -0.162 120.119 120.300 -0.032 0.000 2.397 248 Y HA -0.025 4.538 4.550 0.022 0.000 0.292 248 Y C 2.718 178.636 175.900 0.030 0.000 1.115 248 Y CA 1.210 59.316 58.100 0.011 0.000 1.208 248 Y CB -0.092 38.392 38.460 0.040 0.000 1.046 248 Y HN 0.267 nan 8.280 nan 0.000 0.552 249 T N -2.719 111.915 114.554 0.132 0.000 2.857 249 T HA -0.143 4.220 4.350 0.022 0.000 0.266 249 T C 1.372 176.130 174.700 0.097 0.000 1.048 249 T CA 1.505 63.670 62.100 0.108 0.000 1.139 249 T CB -0.319 68.590 68.868 0.069 0.000 0.874 249 T HN 0.108 nan 8.240 nan 0.000 0.455 250 D N 1.184 121.615 120.400 0.051 0.000 2.117 250 D HA -0.047 4.606 4.640 0.022 0.000 0.198 250 D C 2.205 178.554 176.300 0.082 0.000 0.982 250 D CA 1.205 55.237 54.000 0.053 0.000 0.828 250 D CB -0.360 40.441 40.800 0.001 0.000 0.967 250 D HN 0.460 nan 8.370 nan 0.000 0.464 251 E N 0.431 120.668 120.200 0.062 0.000 2.077 251 E HA -0.102 4.261 4.350 0.022 0.000 0.193 251 E C 1.999 178.686 176.600 0.146 0.000 0.989 251 E CA 0.611 57.067 56.400 0.093 0.000 0.800 251 E CB -0.220 29.527 29.700 0.080 0.000 0.746 251 E HN 0.036 nan 8.360 nan 0.000 0.452 252 V N 0.772 120.779 119.914 0.155 0.000 2.515 252 V HA -0.180 3.954 4.120 0.022 0.000 0.250 252 V C 2.333 178.584 176.094 0.263 0.000 1.058 252 V CA 1.925 64.332 62.300 0.179 0.000 1.064 252 V CB -0.451 31.461 31.823 0.148 0.000 0.675 252 V HN 0.227 nan 8.190 nan 0.000 0.461 253 R N -0.399 120.248 120.500 0.244 0.000 2.090 253 R HA -0.067 4.287 4.340 0.022 0.000 0.228 253 R C 2.538 179.018 176.300 0.300 0.000 1.110 253 R CA 1.084 57.391 56.100 0.344 0.000 0.973 253 R CB -0.293 30.202 30.300 0.324 0.000 0.869 253 R HN 0.400 nan 8.270 nan 0.000 0.440 254 R N 0.733 121.366 120.500 0.222 0.000 2.073 254 R HA -0.101 4.252 4.340 0.022 0.000 0.234 254 R C 2.108 178.539 176.300 0.218 0.000 1.134 254 R CA 1.335 57.553 56.100 0.197 0.000 0.952 254 R CB -0.191 30.197 30.300 0.148 0.000 0.850 254 R HN 0.039 nan 8.270 nan 0.000 0.433 255 V N 0.207 120.264 119.914 0.239 0.000 2.295 255 V HA -0.266 3.868 4.120 0.022 0.000 0.246 255 V C 1.866 178.058 176.094 0.163 0.000 1.049 255 V CA 1.765 64.250 62.300 0.309 0.000 1.024 255 V CB -0.599 31.359 31.823 0.226 0.000 0.648 255 V HN 0.374 nan 8.190 nan 0.000 0.447 256 Y N 1.073 121.359 120.300 -0.023 0.000 2.403 256 Y HA -0.094 4.470 4.550 0.023 0.000 0.291 256 Y C 2.368 178.052 175.900 -0.361 0.000 1.143 256 Y CA 1.315 59.184 58.100 -0.385 0.000 1.257 256 Y CB -0.695 37.119 38.460 -1.077 0.000 0.984 256 Y HN 0.289 nan 8.280 nan 0.000 0.550 257 G N -0.769 108.078 108.800 0.079 0.000 2.404 257 G HA2 -0.219 3.755 3.960 0.022 0.000 0.215 257 G HA3 -0.219 3.755 3.960 0.022 0.000 0.215 257 G C 1.783 176.775 174.900 0.153 0.000 1.174 257 G CA 1.230 46.466 45.100 0.227 0.000 0.780 257 G HN 0.247 nan 8.290 nan 0.000 0.537 258 V N 0.564 120.580 119.914 0.169 0.000 2.255 258 V HA -0.209 3.925 4.120 0.022 0.000 0.247 258 V C 3.013 179.216 176.094 0.182 0.000 1.051 258 V CA 1.662 64.071 62.300 0.183 0.000 1.018 258 V CB -0.720 31.238 31.823 0.225 0.000 0.641 258 V HN 0.230 nan 8.190 nan 0.000 0.445 259 V N -0.065 119.917 119.914 0.113 0.000 2.255 259 V HA -0.316 3.818 4.120 0.022 0.000 0.247 259 V C 2.614 178.522 176.094 -0.310 0.000 1.051 259 V CA 2.479 64.633 62.300 -0.243 0.000 1.018 259 V CB -0.648 30.796 31.823 -0.631 0.000 0.641 259 V HN 0.656 nan 8.190 nan 0.000 0.445 260 E N -0.024 120.088 120.200 -0.148 0.000 2.070 260 E HA -0.297 4.066 4.350 0.022 0.000 0.197 260 E C 2.150 178.733 176.600 -0.029 0.000 1.004 260 E CA 2.221 58.600 56.400 -0.034 0.000 0.805 260 E CB -0.456 29.382 29.700 0.231 0.000 0.744 260 E HN 0.539 nan 8.360 nan 0.000 0.451 261 M N -0.837 118.778 119.600 0.025 0.000 2.279 261 M HA -0.092 4.402 4.480 0.022 0.000 0.264 261 M C 1.882 178.182 176.300 -0.001 0.000 1.062 261 M CA 1.626 56.946 55.300 0.033 0.000 1.099 261 M CB -0.010 32.629 32.600 0.064 0.000 1.394 261 M HN 0.246 nan 8.290 nan 0.000 0.426 262 A N 0.518 123.316 122.820 -0.037 0.000 1.898 262 A HA -0.023 4.311 4.320 0.022 0.000 0.214 262 A C 1.912 179.397 177.584 -0.166 0.000 1.183 262 A CA 0.925 52.932 52.037 -0.050 0.000 0.622 262 A CB -0.670 18.316 19.000 -0.023 0.000 0.824 262 A HN 0.547 nan 8.150 nan 0.000 0.444 263 L N -0.574 120.467 121.223 -0.302 0.000 2.027 263 L HA -0.149 4.204 4.340 0.022 0.000 0.206 263 L C 3.091 179.855 176.870 -0.177 0.000 1.074 263 L CA 1.022 55.665 54.840 -0.328 0.000 0.745 263 L CB -0.694 41.075 42.059 -0.483 0.000 0.898 263 L HN 0.410 nan 8.230 nan 0.000 0.433 264 A N 0.139 122.890 122.820 -0.115 0.000 1.948 264 A HA -0.299 4.034 4.320 0.022 0.000 0.220 264 A C 2.300 179.871 177.584 -0.022 0.000 1.177 264 A CA 2.181 54.194 52.037 -0.040 0.000 0.636 264 A CB -0.617 18.386 19.000 0.006 0.000 0.815 264 A HN 0.559 nan 8.150 nan 0.000 0.449 265 E N -0.373 119.811 120.200 -0.027 0.000 2.031 265 E HA -0.234 4.130 4.350 0.022 0.000 0.193 265 E C 2.087 178.678 176.600 -0.015 0.000 0.994 265 E CA 1.081 57.477 56.400 -0.006 0.000 0.800 265 E CB -0.206 29.497 29.700 0.005 0.000 0.752 265 E HN 0.505 nan 8.360 nan 0.000 0.447 266 R N 0.317 120.792 120.500 -0.043 0.000 2.152 266 R HA -0.126 4.228 4.340 0.022 0.000 0.232 266 R C 2.424 178.700 176.300 -0.040 0.000 1.117 266 R CA 1.207 57.282 56.100 -0.041 0.000 0.981 266 R CB -0.510 29.746 30.300 -0.072 0.000 0.870 266 R HN 0.139 nan 8.270 nan 0.000 0.451 267 R N 1.636 122.106 120.500 -0.050 0.000 2.055 267 R HA -0.092 4.262 4.340 0.022 0.000 0.228 267 R C 2.111 178.408 176.300 -0.005 0.000 1.143 267 R CA 1.810 57.891 56.100 -0.031 0.000 0.945 267 R CB -0.490 29.787 30.300 -0.039 0.000 0.841 267 R HN 0.276 nan 8.270 nan 0.000 0.429 268 E N -0.244 119.962 120.200 0.009 0.000 2.130 268 E HA -0.260 4.104 4.350 0.022 0.000 0.196 268 E C 1.626 178.228 176.600 0.003 0.000 0.998 268 E CA 1.463 57.871 56.400 0.013 0.000 0.806 268 E CB -0.194 29.529 29.700 0.038 0.000 0.738 268 E HN 0.451 nan 8.360 nan 0.000 0.459 269 A N 1.297 124.120 122.820 0.005 0.000 1.828 269 A HA -0.197 4.136 4.320 0.022 0.000 0.215 269 A C 2.194 179.776 177.584 -0.005 0.000 1.203 269 A CA 1.517 53.558 52.037 0.006 0.000 0.614 269 A CB -1.111 17.892 19.000 0.006 0.000 0.844 269 A HN 0.382 nan 8.150 nan 0.000 0.445 270 L N 0.022 121.238 121.223 -0.013 0.000 1.991 270 L HA -0.238 4.116 4.340 0.022 0.000 0.221 270 L C 2.440 179.297 176.870 -0.021 0.000 1.079 270 L CA 2.576 57.400 54.840 -0.026 0.000 0.778 270 L CB -0.709 41.337 42.059 -0.022 0.000 0.893 270 L HN 0.203 nan 8.230 nan 0.000 0.437 271 V N -0.401 119.493 119.914 -0.033 0.000 2.278 271 V HA -0.422 3.712 4.120 0.022 0.000 0.251 271 V C 2.557 178.594 176.094 -0.095 0.000 1.062 271 V CA 2.613 64.848 62.300 -0.109 0.000 1.038 271 V CB -0.541 31.103 31.823 -0.298 0.000 0.646 271 V HN 0.521 nan 8.190 nan 0.000 0.447 272 M N -0.816 118.760 119.600 -0.040 0.000 2.117 272 M HA -0.202 4.292 4.480 0.022 0.000 0.262 272 M C 2.308 178.643 176.300 0.058 0.000 1.065 272 M CA 2.048 57.383 55.300 0.059 0.000 1.114 272 M CB -0.575 32.069 32.600 0.075 0.000 1.361 272 M HN 0.431 nan 8.290 nan 0.000 0.408 273 E N 1.096 121.313 120.200 0.028 0.000 2.085 273 E HA -0.183 4.180 4.350 0.022 0.000 0.194 273 E C 1.492 178.109 176.600 0.028 0.000 0.994 273 E CA 1.045 57.457 56.400 0.021 0.000 0.801 273 E CB -0.024 29.674 29.700 -0.003 0.000 0.743 273 E HN 0.513 nan 8.360 nan 0.000 0.453 274 L N 0.312 121.559 121.223 0.040 0.000 2.629 274 L HA 0.142 4.496 4.340 0.022 0.000 0.230 274 L C 0.147 177.098 176.870 0.135 0.000 1.151 274 L CA -0.017 54.873 54.840 0.083 0.000 0.924 274 L CB 0.332 42.458 42.059 0.112 0.000 1.137 274 L HN 0.011 nan 8.230 nan 0.000 0.457 275 D N -0.786 119.683 120.400 0.114 0.000 3.250 275 D HA -0.007 4.647 4.640 0.022 0.000 0.252 275 D C 1.181 177.562 176.300 0.136 0.000 1.342 275 D CA 0.233 54.314 54.000 0.135 0.000 0.807 275 D CB 0.432 41.345 40.800 0.190 0.000 1.449 275 D HN 0.068 nan 8.370 nan 0.000 0.610 276 T N -1.493 113.116 114.554 0.091 0.000 2.788 276 T HA -0.131 4.232 4.350 0.022 0.000 0.268 276 T C 1.184 175.924 174.700 0.066 0.000 1.044 276 T CA 0.851 62.996 62.100 0.076 0.000 1.139 276 T CB -0.166 68.732 68.868 0.050 0.000 0.867 276 T HN 0.275 nan 8.240 nan 0.000 0.454 277 E N 1.741 121.974 120.200 0.054 0.000 2.482 277 E HA 0.040 4.403 4.350 0.022 0.000 0.200 277 E C 0.527 177.139 176.600 0.021 0.000 1.147 277 E CA 0.058 56.477 56.400 0.032 0.000 0.912 277 E CB -0.158 29.556 29.700 0.023 0.000 0.938 277 E HN 0.567 nan 8.360 nan 0.000 0.519 278 N N -1.076 117.651 118.700 0.045 0.000 1.938 278 N HA 0.074 4.828 4.740 0.022 0.000 0.225 278 N C 0.900 176.418 175.510 0.014 0.000 1.400 278 N CA 0.340 53.380 53.050 -0.017 0.000 0.772 278 N CB 0.663 39.130 38.487 -0.034 0.000 1.124 278 N HN 0.067 nan 8.380 nan 0.000 0.513 279 A N 1.254 124.153 122.820 0.132 0.000 1.940 279 A HA -0.003 4.330 4.320 0.022 0.000 0.219 279 A C 2.348 179.992 177.584 0.100 0.000 1.176 279 A CA 2.012 54.166 52.037 0.196 0.000 0.631 279 A CB -0.437 18.645 19.000 0.137 0.000 0.814 279 A HN 0.261 nan 8.150 nan 0.000 0.446 280 A N -0.028 122.809 122.820 0.027 0.000 1.917 280 A HA 0.040 4.373 4.320 0.022 0.000 0.219 280 A C 2.516 180.083 177.584 -0.028 0.000 1.182 280 A CA 2.426 54.464 52.037 0.002 0.000 0.633 280 A CB -1.061 17.931 19.000 -0.015 0.000 0.819 280 A HN 1.130 nan 8.150 nan 0.000 0.448 281 A N -1.516 121.237 122.820 -0.112 0.000 1.898 281 A HA -0.075 4.259 4.320 0.022 0.000 0.216 281 A C 2.104 179.606 177.584 -0.137 0.000 1.181 281 A CA 1.470 53.395 52.037 -0.187 0.000 0.620 281 A CB -0.826 17.964 19.000 -0.350 0.000 0.819 281 A HN 0.652 nan 8.150 nan 0.000 0.442 282 Y N 0.871 121.171 120.300 -0.000 0.000 2.293 282 Y HA -0.173 4.391 4.550 0.023 0.000 0.291 282 Y C 2.975 178.884 175.900 0.014 0.000 1.137 282 Y CA 1.218 59.322 58.100 0.006 0.000 1.202 282 Y CB -0.015 38.456 38.460 0.018 0.000 0.990 282 Y HN 0.489 nan 8.280 nan 0.000 0.537 283 S N -0.784 115.013 115.700 0.161 0.000 2.528 283 S HA 0.133 4.617 4.470 0.022 0.000 0.219 283 S C 1.700 176.338 174.600 0.063 0.000 0.985 283 S CA 0.312 58.573 58.200 0.101 0.000 0.914 283 S CB 0.013 63.261 63.200 0.080 0.000 0.776 283 S HN 0.281 nan 8.310 nan 0.000 0.526 284 A N 0.613 123.461 122.820 0.045 0.000 2.267 284 A HA 0.633 4.967 4.320 0.022 0.000 0.213 284 A C 1.801 179.397 177.584 0.020 0.000 1.192 284 A CA 0.475 52.526 52.037 0.023 0.000 0.851 284 A CB -0.826 18.176 19.000 0.003 0.000 0.881 284 A HN 1.387 nan 8.150 nan 0.000 0.494 285 G N -0.619 108.201 108.800 0.034 0.000 2.205 285 G HA2 -0.358 3.615 3.960 0.022 0.000 0.261 285 G HA3 -0.358 3.615 3.960 0.022 0.000 0.261 285 G C 1.192 176.094 174.900 0.003 0.000 0.980 285 G CA 1.367 46.484 45.100 0.029 0.000 0.632 285 G HN 1.321 nan 8.290 nan 0.000 0.533 286 T N -2.008 112.534 114.554 -0.020 0.000 3.155 286 T HA 0.364 4.728 4.350 0.022 0.000 0.264 286 T C 0.744 175.401 174.700 -0.071 0.000 1.160 286 T CA 1.648 63.722 62.100 -0.043 0.000 1.075 286 T CB 0.158 68.994 68.868 -0.053 0.000 0.921 286 T HN 0.696 nan 8.240 nan 0.000 0.533 287 T N 3.918 118.427 114.554 -0.075 0.000 3.335 287 T HA 0.392 4.756 4.350 0.022 0.000 0.321 287 T C -3.062 171.636 174.700 -0.002 0.000 0.960 287 T CA -1.177 60.860 62.100 -0.105 0.000 1.034 287 T CB 2.129 70.823 68.868 -0.289 0.000 1.040 287 T HN 0.045 nan 8.240 nan 0.000 0.454 288 P HA 0.054 nan 4.420 nan 0.000 0.264 288 P C 0.756 178.048 177.300 -0.013 0.000 1.183 288 P CA -0.194 62.890 63.100 -0.028 0.000 0.763 288 P CB 0.711 32.356 31.700 -0.090 0.000 0.807 289 M N 3.462 123.015 119.600 -0.079 0.000 2.435 289 M HA -0.165 4.328 4.480 0.022 0.000 0.262 289 M C 1.884 177.708 176.300 -0.793 0.000 1.065 289 M CA 1.740 56.923 55.300 -0.196 0.000 1.076 289 M CB -0.626 32.001 32.600 0.044 0.000 1.403 289 M HN 0.438 nan 8.290 nan 0.000 0.454 290 S N -0.932 114.143 115.700 -1.042 0.000 2.474 290 S HA -0.141 4.342 4.470 0.022 0.000 0.235 290 S C 1.612 175.962 174.600 -0.416 0.000 0.997 290 S CA 0.674 58.194 58.200 -1.133 0.000 0.949 290 S CB -0.472 62.348 63.200 -0.633 0.000 0.766 290 S HN 0.555 nan 8.310 nan 0.000 0.517 291 Q N 1.516 121.199 119.800 -0.195 0.000 2.311 291 Q HA 0.168 4.522 4.340 0.022 0.000 0.203 291 Q C 1.004 177.005 176.000 0.002 0.000 0.954 291 Q CA 0.412 56.190 55.803 -0.041 0.000 0.885 291 Q CB -0.561 28.199 28.738 0.036 0.000 0.963 291 Q HN 0.599 nan 8.270 nan 0.000 0.471 292 S N 1.525 117.211 115.700 -0.024 0.000 2.555 292 S HA -0.017 4.467 4.470 0.022 0.000 0.293 292 S C 1.202 175.768 174.600 -0.057 0.000 1.248 292 S CA -0.215 57.947 58.200 -0.064 0.000 1.096 292 S CB 0.639 63.740 63.200 -0.164 0.000 0.881 292 S HN 0.351 nan 8.310 nan 0.000 0.498 293 R N 4.180 124.554 120.500 -0.209 0.000 2.127 293 R HA -0.067 4.286 4.340 0.022 0.000 0.238 293 R C 0.085 176.166 176.300 -0.365 0.000 1.134 293 R CA 1.556 57.430 56.100 -0.376 0.000 0.975 293 R CB -0.180 29.709 30.300 -0.685 0.000 0.865 293 R HN 0.731 nan 8.270 nan 0.000 0.447 294 F N 0.151 120.133 119.950 0.054 0.000 2.578 294 F HA 0.225 4.766 4.527 0.023 0.000 0.314 294 F C 0.267 176.150 175.800 0.137 0.000 1.225 294 F CA -0.927 57.108 58.000 0.058 0.000 1.215 294 F CB 0.566 39.516 39.000 -0.083 0.000 1.448 294 F HN 0.010 nan 8.300 nan 0.000 0.548 295 F N 0.447 120.469 119.950 0.119 0.000 2.717 295 F HA 0.167 4.708 4.527 0.023 0.000 0.295 295 F C 1.325 177.193 175.800 0.113 0.000 1.117 295 F CA 0.514 58.559 58.000 0.074 0.000 1.361 295 F CB 0.352 39.370 39.000 0.029 0.000 1.112 295 F HN 0.039 nan 8.300 nan 0.000 0.594 296 D N -0.894 119.592 120.400 0.143 0.000 2.535 296 D HA 0.020 4.673 4.640 0.022 0.000 0.229 296 D C -0.625 175.799 176.300 0.206 0.000 1.238 296 D CA -0.148 53.901 54.000 0.082 0.000 0.824 296 D CB -0.303 40.562 40.800 0.108 0.000 1.045 296 D HN 0.135 nan 8.370 nan 0.000 0.500 297 Y N 2.267 122.608 120.300 0.067 0.000 2.336 297 Y HA 0.318 4.882 4.550 0.023 0.000 0.331 297 Y C -2.087 173.689 175.900 -0.206 0.000 1.211 297 Y CA -1.926 56.170 58.100 -0.008 0.000 1.346 297 Y CB 0.659 39.123 38.460 0.006 0.000 1.271 297 Y HN -0.028 nan 8.280 nan 0.000 0.538 298 P HA 0.113 nan 4.420 nan 0.000 0.276 298 P C -1.185 175.556 177.300 -0.932 0.000 1.243 298 P CA 0.119 62.530 63.100 -1.148 0.000 0.768 298 P CB 1.027 31.942 31.700 -1.309 0.000 0.856 299 V N 0.828 120.187 119.914 -0.924 0.000 2.919 299 V HA 0.749 4.882 4.120 0.022 0.000 0.316 299 V C -0.961 174.548 176.094 -0.975 0.000 1.077 299 V CA -1.030 60.863 62.300 -0.679 0.000 0.977 299 V CB 1.825 33.452 31.823 -0.327 0.000 1.039 299 V HN 0.511 nan 8.190 nan 0.000 0.441 300 W N 0.982 122.265 121.300 -0.029 0.000 3.031 300 W HA 0.706 5.382 4.660 0.027 0.000 0.337 300 W C 0.858 177.312 176.519 -0.108 0.000 1.187 300 W CA -0.819 56.529 57.345 0.005 0.000 1.166 300 W CB 1.858 31.334 29.460 0.027 0.000 1.437 300 W HN 0.476 nan 8.180 nan 0.000 0.551 301 L N 1.124 122.388 121.223 0.068 0.000 2.012 301 L HA -0.085 4.269 4.340 0.022 0.000 0.210 301 L C 0.423 177.289 176.870 -0.007 0.000 1.073 301 L CA 1.101 55.785 54.840 -0.260 0.000 0.748 301 L CB -0.628 40.974 42.059 -0.762 0.000 0.891 301 L HN 0.165 nan 8.230 nan 0.000 0.431 302 V N -0.822 119.160 119.914 0.114 0.000 2.588 302 V HA 0.500 4.633 4.120 0.022 0.000 0.304 302 V C 0.674 176.841 176.094 0.121 0.000 1.042 302 V CA -0.301 62.091 62.300 0.154 0.000 0.877 302 V CB 1.219 33.161 31.823 0.200 0.000 0.996 302 V HN 0.434 nan 8.190 nan 0.000 0.425 303 G N 3.573 112.431 108.800 0.096 0.000 2.283 303 G HA2 -0.242 3.732 3.960 0.022 0.000 0.280 303 G HA3 -0.242 3.732 3.960 0.022 0.000 0.280 303 G C 0.148 175.100 174.900 0.086 0.000 1.029 303 G CA 0.436 45.575 45.100 0.065 0.000 0.840 303 G HN 1.031 nan 8.290 nan 0.000 0.505 304 D N -1.405 119.080 120.400 0.142 0.000 2.737 304 D HA -0.179 4.474 4.640 0.022 0.000 0.233 304 D C 0.701 177.140 176.300 0.233 0.000 1.155 304 D CA 2.159 56.280 54.000 0.202 0.000 0.667 304 D CB -0.935 39.939 40.800 0.124 0.000 1.060 304 D HN 1.308 nan 8.370 nan 0.000 0.427 305 K N -1.515 118.982 120.400 0.163 0.000 2.557 305 K HA 0.513 4.846 4.320 0.022 0.000 0.261 305 K C -0.862 175.416 176.600 -0.537 0.000 0.932 305 K CA -1.238 54.973 56.287 -0.127 0.000 0.829 305 K CB 1.570 34.012 32.500 -0.097 0.000 1.358 305 K HN -0.036 nan 8.250 nan 0.000 0.430 306 L N 2.741 123.305 121.223 -1.098 0.000 2.513 306 L HA 0.265 4.618 4.340 0.022 0.000 0.272 306 L C -0.410 176.143 176.870 -0.527 0.000 1.187 306 L CA 1.498 55.571 54.840 -1.278 0.000 0.895 306 L CB 0.533 41.805 42.059 -1.311 0.000 1.147 306 L HN 0.950 nan 8.230 nan 0.000 0.483 307 T N 1.689 116.056 114.554 -0.311 0.000 2.812 307 T HA 0.379 4.742 4.350 0.022 0.000 0.294 307 T C 1.212 175.895 174.700 -0.028 0.000 1.159 307 T CA -0.183 61.860 62.100 -0.094 0.000 1.008 307 T CB 0.528 69.422 68.868 0.043 0.000 1.289 307 T HN 0.660 nan 8.240 nan 0.000 0.514 308 I N -0.543 120.046 120.570 0.031 0.000 3.010 308 I HA 0.173 4.357 4.170 0.022 0.000 0.271 308 I C 2.212 178.387 176.117 0.098 0.000 1.293 308 I CA 1.088 62.400 61.300 0.020 0.000 1.452 308 I CB -0.768 37.217 38.000 -0.025 0.000 1.082 308 I HN 0.650 nan 8.210 nan 0.000 0.484 309 A N 1.600 124.532 122.820 0.186 0.000 1.929 309 A HA -0.135 4.198 4.320 0.022 0.000 0.216 309 A C 2.021 179.840 177.584 0.392 0.000 1.176 309 A CA 1.697 53.922 52.037 0.314 0.000 0.628 309 A CB -0.470 18.747 19.000 0.361 0.000 0.816 309 A HN 0.531 nan 8.150 nan 0.000 0.444 310 D N 0.210 120.784 120.400 0.289 0.000 2.120 310 D HA -0.051 4.603 4.640 0.022 0.000 0.202 310 D C 1.985 178.347 176.300 0.104 0.000 0.972 310 D CA 1.060 55.259 54.000 0.331 0.000 0.837 310 D CB -0.245 40.721 40.800 0.277 0.000 0.989 310 D HN 0.408 nan 8.370 nan 0.000 0.469 311 L N 1.339 122.569 121.223 0.011 0.000 2.127 311 L HA -0.150 4.203 4.340 0.022 0.000 0.211 311 L C 2.713 179.592 176.870 0.015 0.000 1.089 311 L CA 0.772 55.590 54.840 -0.038 0.000 0.757 311 L CB -0.558 41.463 42.059 -0.062 0.000 0.899 311 L HN -0.035 nan 8.230 nan 0.000 0.434 312 A N 0.185 123.022 122.820 0.028 0.000 1.986 312 A HA -0.224 4.110 4.320 0.022 0.000 0.220 312 A C 1.991 179.537 177.584 -0.063 0.000 1.171 312 A CA 1.737 53.735 52.037 -0.064 0.000 0.640 312 A CB -0.734 18.140 19.000 -0.210 0.000 0.811 312 A HN 0.357 nan 8.150 nan 0.000 0.451 313 F N -1.196 118.757 119.950 0.006 0.000 2.234 313 F HA -0.057 4.484 4.527 0.023 0.000 0.296 313 F C 2.410 178.270 175.800 0.100 0.000 1.089 313 F CA 1.105 59.118 58.000 0.022 0.000 1.343 313 F CB -0.599 38.394 39.000 -0.011 0.000 1.040 313 F HN 0.122 nan 8.300 nan 0.000 0.498 314 V N 2.124 122.104 119.914 0.109 0.000 2.231 314 V HA -0.260 3.873 4.120 0.022 0.000 0.250 314 V C -0.550 175.613 176.094 0.114 0.000 1.058 314 V CA 2.416 64.745 62.300 0.048 0.000 1.022 314 V CB -1.418 30.364 31.823 -0.069 0.000 0.640 314 V HN 0.122 nan 8.190 nan 0.000 0.445 315 P HA -0.152 nan 4.420 nan 0.000 0.217 315 P C 0.944 178.188 177.300 -0.094 0.000 1.151 315 P CA 2.283 65.361 63.100 -0.037 0.000 0.849 315 P CB -0.226 31.428 31.700 -0.077 0.000 0.787 316 W N -0.879 120.520 121.300 0.164 0.000 2.640 316 W HA 0.132 4.804 4.660 0.020 0.000 0.268 316 W C 2.026 178.727 176.519 0.303 0.000 1.263 316 W CA 0.368 57.854 57.345 0.236 0.000 1.344 316 W CB -1.365 28.293 29.460 0.329 0.000 1.093 316 W HN -0.034 nan 8.180 nan 0.000 0.603 317 N N 0.686 119.701 118.700 0.525 0.000 2.289 317 N HA -0.172 4.582 4.740 0.022 0.000 0.184 317 N C 1.118 176.775 175.510 0.246 0.000 1.016 317 N CA 0.979 54.296 53.050 0.444 0.000 0.872 317 N CB -0.217 38.487 38.487 0.362 0.000 0.973 317 N HN 0.172 nan 8.380 nan 0.000 0.433 318 N N 0.437 119.234 118.700 0.161 0.000 2.446 318 N HA -0.053 4.700 4.740 0.022 0.000 0.179 318 N C 1.699 177.249 175.510 0.066 0.000 1.054 318 N CA 0.690 53.784 53.050 0.074 0.000 0.905 318 N CB 0.217 38.700 38.487 -0.006 0.000 0.973 318 N HN 0.255 nan 8.380 nan 0.000 0.448 319 V N -1.705 118.270 119.914 0.102 0.000 3.523 319 V HA 0.132 4.265 4.120 0.022 0.000 0.255 319 V C 1.967 178.158 176.094 0.161 0.000 1.226 319 V CA 0.213 62.573 62.300 0.099 0.000 1.092 319 V CB -0.634 31.208 31.823 0.032 0.000 0.817 319 V HN 0.048 nan 8.190 nan 0.000 0.458 320 V N 0.818 120.853 119.914 0.202 0.000 3.330 320 V HA -0.125 4.009 4.120 0.022 0.000 0.273 320 V C 1.898 178.054 176.094 0.104 0.000 1.179 320 V CA 1.930 64.327 62.300 0.162 0.000 1.174 320 V CB -1.415 30.477 31.823 0.115 0.000 0.794 320 V HN 0.773 nan 8.190 nan 0.000 0.527 321 D N 0.648 121.108 120.400 0.100 0.000 2.348 321 D HA -0.126 4.527 4.640 0.022 0.000 0.211 321 D C 1.948 178.306 176.300 0.097 0.000 0.998 321 D CA 0.314 54.362 54.000 0.080 0.000 0.873 321 D CB -0.259 40.582 40.800 0.068 0.000 0.925 321 D HN 0.498 nan 8.370 nan 0.000 0.524 322 R N 0.621 121.200 120.500 0.131 0.000 2.280 322 R HA 0.133 4.486 4.340 0.022 0.000 0.207 322 R C 1.695 178.106 176.300 0.185 0.000 1.043 322 R CA 0.614 56.830 56.100 0.193 0.000 1.006 322 R CB -0.106 30.346 30.300 0.254 0.000 0.885 322 R HN 0.411 nan 8.270 nan 0.000 0.467 323 I N -4.204 116.428 120.570 0.104 0.000 3.856 323 I HA 0.444 4.628 4.170 0.022 0.000 0.330 323 I C 0.543 176.679 176.117 0.032 0.000 1.546 323 I CA -0.032 61.285 61.300 0.028 0.000 1.132 323 I CB 0.822 38.842 38.000 0.033 0.000 1.157 323 I HN 0.112 nan 8.210 nan 0.000 0.440 324 G N 2.126 110.955 108.800 0.048 0.000 2.179 324 G HA2 -0.250 3.724 3.960 0.022 0.000 0.260 324 G HA3 -0.250 3.724 3.960 0.022 0.000 0.260 324 G C -0.182 174.742 174.900 0.040 0.000 0.977 324 G CA 0.062 45.184 45.100 0.037 0.000 0.641 324 G HN 0.358 nan 8.290 nan 0.000 0.533 325 I N 1.405 122.008 120.570 0.055 0.000 2.337 325 I HA 0.285 4.469 4.170 0.022 0.000 0.291 325 I C 0.444 176.590 176.117 0.049 0.000 1.046 325 I CA -1.100 60.242 61.300 0.070 0.000 1.324 325 I CB 1.168 39.216 38.000 0.081 0.000 1.409 325 I HN 0.280 nan 8.210 nan 0.000 0.494 326 N N 6.136 124.849 118.700 0.023 0.000 2.500 326 N HA 0.300 5.054 4.740 0.022 0.000 0.236 326 N C 1.181 176.695 175.510 0.005 0.000 1.022 326 N CA -0.268 52.781 53.050 -0.002 0.000 0.935 326 N CB 0.562 39.024 38.487 -0.043 0.000 1.147 326 N HN 0.583 nan 8.380 nan 0.000 0.512 327 I N 2.887 123.506 120.570 0.081 0.000 2.127 327 I HA -0.318 3.866 4.170 0.022 0.000 0.241 327 I C 2.463 178.627 176.117 0.079 0.000 1.075 327 I CA 1.150 62.568 61.300 0.197 0.000 1.334 327 I CB -0.202 37.946 38.000 0.248 0.000 1.040 327 I HN 0.651 nan 8.210 nan 0.000 0.405 328 K N 1.392 121.725 120.400 -0.113 0.000 2.077 328 K HA -0.243 4.090 4.320 0.022 0.000 0.213 328 K C 1.940 178.344 176.600 -0.327 0.000 1.051 328 K CA 2.018 57.947 56.287 -0.596 0.000 0.929 328 K CB -0.173 31.811 32.500 -0.860 0.000 0.715 328 K HN 0.330 nan 8.250 nan 0.000 0.451 329 I N -0.075 120.362 120.570 -0.221 0.000 2.585 329 I HA -0.124 4.060 4.170 0.022 0.000 0.254 329 I C 1.982 177.967 176.117 -0.219 0.000 1.129 329 I CA 0.867 62.058 61.300 -0.182 0.000 1.455 329 I CB -0.139 37.771 38.000 -0.150 0.000 1.111 329 I HN 0.263 nan 8.210 nan 0.000 0.433 330 E N 0.645 120.647 120.200 -0.329 0.000 2.122 330 E HA -0.002 4.362 4.350 0.022 0.000 0.190 330 E C -0.162 175.885 176.600 -0.921 0.000 0.977 330 E CA 0.882 56.861 56.400 -0.703 0.000 0.820 330 E CB 0.222 29.311 29.700 -1.020 0.000 0.770 330 E HN 0.310 nan 8.360 nan 0.000 0.462 331 F N 0.197 120.171 119.950 0.040 0.000 2.564 331 F HA 0.302 4.843 4.527 0.024 0.000 0.368 331 F C -2.150 173.713 175.800 0.105 0.000 1.127 331 F CA -2.404 55.647 58.000 0.084 0.000 1.170 331 F CB 1.459 40.542 39.000 0.140 0.000 1.397 331 F HN -0.152 nan 8.300 nan 0.000 0.493 332 P HA -0.207 nan 4.420 nan 0.000 0.213 332 P C 1.590 178.991 177.300 0.169 0.000 1.170 332 P CA 1.686 64.880 63.100 0.157 0.000 0.902 332 P CB 0.389 32.154 31.700 0.109 0.000 0.789 333 E N -0.593 119.664 120.200 0.094 0.000 2.085 333 E HA -0.115 4.249 4.350 0.022 0.000 0.194 333 E C 2.119 178.760 176.600 0.068 0.000 0.994 333 E CA 0.960 57.359 56.400 -0.001 0.000 0.801 333 E CB -1.201 28.449 29.700 -0.083 0.000 0.743 333 E HN 0.086 nan 8.360 nan 0.000 0.453 334 V N 0.967 120.979 119.914 0.162 0.000 2.407 334 V HA -0.264 3.869 4.120 0.022 0.000 0.248 334 V C 2.211 178.550 176.094 0.408 0.000 1.055 334 V CA 1.740 64.223 62.300 0.304 0.000 1.049 334 V CB -0.695 31.364 31.823 0.394 0.000 0.662 334 V HN 0.217 nan 8.190 nan 0.000 0.455 335 Y N 1.304 121.726 120.300 0.204 0.000 2.165 335 Y HA -0.239 4.325 4.550 0.023 0.000 0.286 335 Y C 2.469 178.414 175.900 0.075 0.000 1.155 335 Y CA 1.817 59.997 58.100 0.134 0.000 1.164 335 Y CB -0.240 38.269 38.460 0.082 0.000 0.978 335 Y HN 0.180 nan 8.280 nan 0.000 0.513 336 K N -1.379 118.992 120.400 -0.048 0.000 2.057 336 K HA -0.214 4.120 4.320 0.022 0.000 0.206 336 K C 1.919 178.476 176.600 -0.072 0.000 1.050 336 K CA 1.409 57.567 56.287 -0.215 0.000 0.935 336 K CB -0.714 31.710 32.500 -0.128 0.000 0.715 336 K HN 0.440 nan 8.250 nan 0.000 0.439 337 W N 1.781 122.995 121.300 -0.143 0.000 2.317 337 W HA -0.261 4.412 4.660 0.021 0.000 0.318 337 W C 2.380 178.873 176.519 -0.044 0.000 1.227 337 W CA 2.244 59.512 57.345 -0.128 0.000 1.269 337 W CB -0.907 28.468 29.460 -0.142 0.000 1.155 337 W HN -0.026 nan 8.180 nan 0.000 0.484 338 T N 0.262 114.847 114.554 0.051 0.000 2.904 338 T HA -0.126 4.238 4.350 0.022 0.000 0.267 338 T C 1.945 176.548 174.700 -0.161 0.000 1.059 338 T CA 1.551 63.575 62.100 -0.128 0.000 1.137 338 T CB -0.313 68.564 68.868 0.014 0.000 0.879 338 T HN -0.050 nan 8.240 nan 0.000 0.467 339 K N 0.330 120.563 120.400 -0.279 0.000 2.097 339 K HA -0.062 4.272 4.320 0.022 0.000 0.205 339 K C 2.123 178.586 176.600 -0.230 0.000 1.050 339 K CA 1.024 57.109 56.287 -0.338 0.000 0.938 339 K CB -0.493 31.663 32.500 -0.573 0.000 0.718 339 K HN 0.542 nan 8.250 nan 0.000 0.442 340 H N 0.860 119.842 119.070 -0.147 0.000 2.267 340 H HA -0.019 4.551 4.556 0.023 0.000 0.297 340 H C 2.258 177.577 175.328 -0.016 0.000 1.080 340 H CA 1.508 57.510 56.048 -0.077 0.000 1.278 340 H CB -0.180 29.523 29.762 -0.099 0.000 1.365 340 H HN 0.148 nan 8.280 nan 0.000 0.489 341 M N -0.269 119.399 119.600 0.113 0.000 2.106 341 M HA -0.182 4.312 4.480 0.022 0.000 0.259 341 M C 2.037 178.330 176.300 -0.012 0.000 1.068 341 M CA 1.293 56.616 55.300 0.037 0.000 1.100 341 M CB -0.177 32.373 32.600 -0.083 0.000 1.351 341 M HN 0.141 nan 8.290 nan 0.000 0.404 342 M N -0.527 119.047 119.600 -0.042 0.000 2.700 342 M HA -0.074 4.420 4.480 0.022 0.000 0.249 342 M C 1.432 177.713 176.300 -0.031 0.000 1.082 342 M CA 1.230 56.503 55.300 -0.045 0.000 1.077 342 M CB -0.898 31.664 32.600 -0.063 0.000 1.477 342 M HN 0.262 nan 8.290 nan 0.000 0.529 343 R N -0.173 120.319 120.500 -0.013 0.000 2.312 343 R HA 0.153 4.507 4.340 0.022 0.000 0.205 343 R C 0.243 176.547 176.300 0.007 0.000 0.904 343 R CA -0.064 56.034 56.100 -0.004 0.000 1.052 343 R CB 0.408 30.713 30.300 0.009 0.000 1.014 343 R HN 0.359 nan 8.270 nan 0.000 0.503 344 R N 1.330 121.834 120.500 0.007 0.000 2.442 344 R HA 0.062 4.415 4.340 0.022 0.000 0.291 344 R C -1.851 174.447 176.300 -0.002 0.000 1.069 344 R CA -1.502 54.598 56.100 0.001 0.000 1.022 344 R CB 0.346 30.638 30.300 -0.013 0.000 0.976 344 R HN -0.118 nan 8.270 nan 0.000 0.443 345 P HA -0.165 nan 4.420 nan 0.000 0.217 345 P C 0.843 178.149 177.300 0.010 0.000 1.150 345 P CA 1.245 64.348 63.100 0.004 0.000 0.832 345 P CB 0.207 31.910 31.700 0.003 0.000 0.787 346 A N -0.517 122.305 122.820 0.004 0.000 1.902 346 A HA -0.143 4.191 4.320 0.022 0.000 0.217 346 A C 2.264 179.865 177.584 0.029 0.000 1.181 346 A CA 1.823 53.868 52.037 0.014 0.000 0.623 346 A CB -1.677 17.317 19.000 -0.012 0.000 0.818 346 A HN 0.046 nan 8.150 nan 0.000 0.443 347 V N 0.089 120.009 119.914 0.010 0.000 2.453 347 V HA -0.206 3.928 4.120 0.022 0.000 0.247 347 V C 2.364 178.473 176.094 0.026 0.000 1.048 347 V CA 1.733 64.043 62.300 0.017 0.000 1.049 347 V CB -0.694 31.123 31.823 -0.011 0.000 0.672 347 V HN 0.549 nan 8.190 nan 0.000 0.457 348 I N 0.336 120.914 120.570 0.013 0.000 2.252 348 I HA -0.217 3.966 4.170 0.022 0.000 0.245 348 I C 2.585 178.721 176.117 0.032 0.000 1.102 348 I CA 1.610 62.915 61.300 0.008 0.000 1.385 348 I CB -0.363 37.637 38.000 0.000 0.000 1.064 348 I HN 0.266 nan 8.210 nan 0.000 0.414 349 K N 1.907 122.334 120.400 0.044 0.000 2.057 349 K HA -0.139 4.194 4.320 0.022 0.000 0.207 349 K C 1.998 178.668 176.600 0.116 0.000 1.049 349 K CA 1.971 58.294 56.287 0.060 0.000 0.931 349 K CB -0.418 32.112 32.500 0.050 0.000 0.714 349 K HN 0.261 nan 8.250 nan 0.000 0.440 350 A N 0.216 123.128 122.820 0.152 0.000 1.872 350 A HA 0.002 4.336 4.320 0.022 0.000 0.214 350 A C 1.665 179.478 177.584 0.381 0.000 1.187 350 A CA 1.154 53.348 52.037 0.262 0.000 0.614 350 A CB -0.527 18.610 19.000 0.227 0.000 0.826 350 A HN 0.287 nan 8.150 nan 0.000 0.442 351 L N 0.408 121.767 121.223 0.226 0.000 2.747 351 L HA 0.087 4.440 4.340 0.022 0.000 0.248 351 L C 1.725 178.535 176.870 -0.099 0.000 1.191 351 L CA 0.509 55.360 54.840 0.019 0.000 1.003 351 L CB -0.827 41.144 42.059 -0.146 0.000 1.235 351 L HN 0.314 nan 8.230 nan 0.000 0.426 352 R N -0.935 119.653 120.500 0.147 0.000 1.357 352 R HA 0.590 4.944 4.340 0.022 0.000 0.099 352 R C 0.362 176.781 176.300 0.200 0.000 1.519 352 R CA 0.380 56.533 56.100 0.088 0.000 1.981 352 R CB -0.181 30.172 30.300 0.087 0.000 1.068 352 R HN 0.169 nan 8.270 nan 0.000 0.638 353 G N 1.955 110.882 108.800 0.212 0.000 4.314 353 G HA2 0.096 4.070 3.960 0.022 0.000 0.249 353 G HA3 0.096 4.070 3.960 0.022 0.000 0.249 353 G C -0.921 174.078 174.900 0.165 0.000 3.443 353 G CA -0.478 44.758 45.100 0.227 0.000 0.602 353 G HN 0.302 nan 8.290 nan 0.000 0.241 354 E N 0.000 120.313 120.200 0.189 0.000 2.725 354 E HA 0.000 4.363 4.350 0.022 0.000 0.291 354 E CA 0.000 56.462 56.400 0.103 0.000 0.976 354 E CB 0.000 29.721 29.700 0.034 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440