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 3nw0_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPRSQKQLEL KVSELVQFLL IKDQKKIPIK RADILKHVIG DYKDIFPDLF DATA SEQUENCE KRAAERLQYV FGYKLVELEP KSNTYILINT LEPVXXXXEM RGXQGTPTTG DATA SEQUENCE LLMIVLGLIF MKGNTLKETE AWDFLRRLXV YXXXXXXXXX XPKKLITEDF DATA SEQUENCE VRQRYLEYRX XXXXXXXXYE FQWGPRTNLE LSKMKVLKFV AKVHNQDPKD DATA SEQUENCE WPAQYCEALA DEENRAR 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 78 G C 0.000 174.850 174.900 -0.083 0.000 0.946 78 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 79 P HA 0.496 nan 4.420 nan 0.000 0.292 79 P C -1.006 176.277 177.300 -0.028 0.000 1.326 79 P CA -0.418 62.661 63.100 -0.034 0.000 0.787 79 P CB 0.830 32.520 31.700 -0.016 0.000 0.903 80 R N 1.371 121.857 120.500 -0.024 0.000 2.360 80 R HA 0.483 4.843 4.340 0.035 0.000 0.318 80 R C -0.109 176.215 176.300 0.040 0.000 0.950 80 R CA -0.562 55.551 56.100 0.021 0.000 0.837 80 R CB 0.872 31.185 30.300 0.022 0.000 1.165 80 R HN 0.492 nan 8.270 nan 0.000 0.458 81 S N 1.290 117.019 115.700 0.049 0.000 2.617 81 S HA -0.049 4.442 4.470 0.035 0.000 0.259 81 S C 1.282 175.909 174.600 0.046 0.000 1.301 81 S CA -0.488 57.735 58.200 0.039 0.000 0.984 81 S CB 1.317 64.538 63.200 0.035 0.000 0.954 81 S HN 0.756 nan 8.310 nan 0.000 0.572 82 Q N 0.839 120.659 119.800 0.032 0.000 2.082 82 Q HA -0.274 4.087 4.340 0.035 0.000 0.211 82 Q C 2.145 178.166 176.000 0.034 0.000 1.002 82 Q CA 2.244 58.064 55.803 0.029 0.000 0.868 82 Q CB -0.274 28.475 28.738 0.018 0.000 0.931 82 Q HN 0.820 nan 8.270 nan 0.000 0.414 83 K N -0.357 120.062 120.400 0.033 0.000 2.057 83 K HA -0.188 4.153 4.320 0.035 0.000 0.206 83 K C 2.193 178.817 176.600 0.039 0.000 1.050 83 K CA 1.490 57.795 56.287 0.030 0.000 0.935 83 K CB -0.005 32.510 32.500 0.025 0.000 0.715 83 K HN 0.299 nan 8.250 nan 0.000 0.439 84 Q N 0.339 120.178 119.800 0.064 0.000 2.096 84 Q HA -0.220 4.141 4.340 0.035 0.000 0.208 84 Q C 2.118 178.174 176.000 0.093 0.000 0.993 84 Q CA 2.072 57.935 55.803 0.101 0.000 0.862 84 Q CB -0.173 28.670 28.738 0.174 0.000 0.915 84 Q HN 0.350 nan 8.270 nan 0.000 0.416 85 L N -0.102 121.185 121.223 0.107 0.000 2.044 85 L HA -0.145 4.215 4.340 0.035 0.000 0.205 85 L C 2.172 179.054 176.870 0.020 0.000 1.075 85 L CA 1.081 55.974 54.840 0.088 0.000 0.747 85 L CB -0.429 41.687 42.059 0.095 0.000 0.903 85 L HN 0.157 nan 8.230 nan 0.000 0.435 86 E N 0.203 120.415 120.200 0.020 0.000 2.085 86 E HA -0.243 4.128 4.350 0.035 0.000 0.194 86 E C 2.188 178.785 176.600 -0.005 0.000 0.994 86 E CA 1.030 57.434 56.400 0.008 0.000 0.801 86 E CB -0.120 29.588 29.700 0.013 0.000 0.743 86 E HN 0.197 nan 8.360 nan 0.000 0.453 87 L N 1.114 122.330 121.223 -0.011 0.000 2.042 87 L HA -0.199 4.161 4.340 0.035 0.000 0.210 87 L C 2.191 179.019 176.870 -0.071 0.000 1.076 87 L CA 1.714 56.536 54.840 -0.030 0.000 0.749 87 L CB -0.704 41.337 42.059 -0.030 0.000 0.893 87 L HN -0.044 nan 8.230 nan 0.000 0.432 88 K N -0.482 119.849 120.400 -0.116 0.000 2.002 88 K HA -0.119 4.222 4.320 0.035 0.000 0.209 88 K C 2.097 178.635 176.600 -0.103 0.000 1.048 88 K CA 1.646 57.825 56.287 -0.180 0.000 0.930 88 K CB -0.658 31.670 32.500 -0.286 0.000 0.714 88 K HN 0.279 nan 8.250 nan 0.000 0.438 89 V N -1.047 118.828 119.914 -0.065 0.000 2.332 89 V HA -0.227 3.914 4.120 0.035 0.000 0.248 89 V C 2.135 178.208 176.094 -0.036 0.000 1.055 89 V CA 2.495 64.761 62.300 -0.057 0.000 1.038 89 V CB -0.988 30.810 31.823 -0.042 0.000 0.651 89 V HN 0.366 nan 8.190 nan 0.000 0.450 90 S N 0.093 115.784 115.700 -0.014 0.000 2.359 90 S HA -0.338 4.153 4.470 0.035 0.000 0.224 90 S C 2.133 176.733 174.600 0.001 0.000 1.035 90 S CA 2.208 60.416 58.200 0.013 0.000 1.018 90 S CB -0.611 62.602 63.200 0.022 0.000 0.876 90 S HN 0.846 nan 8.310 nan 0.000 0.448 91 E N 0.093 120.280 120.200 -0.021 0.000 2.085 91 E HA -0.159 4.212 4.350 0.035 0.000 0.194 91 E C 2.133 178.740 176.600 0.012 0.000 0.994 91 E CA 1.370 57.762 56.400 -0.013 0.000 0.801 91 E CB -0.262 29.404 29.700 -0.057 0.000 0.743 91 E HN 0.587 nan 8.360 nan 0.000 0.453 92 L N 0.286 121.494 121.223 -0.025 0.000 2.044 92 L HA -0.120 4.241 4.340 0.035 0.000 0.205 92 L C 2.593 179.463 176.870 -0.000 0.000 1.075 92 L CA 1.250 56.080 54.840 -0.017 0.000 0.747 92 L CB -0.217 41.794 42.059 -0.080 0.000 0.903 92 L HN 0.234 nan 8.230 nan 0.000 0.435 93 V N -2.397 117.485 119.914 -0.052 0.000 2.594 93 V HA -0.254 3.886 4.120 0.035 0.000 0.253 93 V C 2.131 178.146 176.094 -0.130 0.000 1.069 93 V CA 1.532 63.768 62.300 -0.106 0.000 1.082 93 V CB -0.650 31.127 31.823 -0.076 0.000 0.680 93 V HN 0.559 nan 8.190 nan 0.000 0.469 94 Q N -0.611 119.162 119.800 -0.045 0.000 2.020 94 Q HA -0.091 4.270 4.340 0.035 0.000 0.198 94 Q C 2.125 178.114 176.000 -0.018 0.000 0.974 94 Q CA 1.871 57.646 55.803 -0.047 0.000 0.829 94 Q CB -0.389 28.354 28.738 0.008 0.000 0.894 94 Q HN 0.690 nan 8.270 nan 0.000 0.433 95 F N 1.955 121.849 119.950 -0.094 0.000 2.043 95 F HA -0.312 4.237 4.527 0.037 0.000 0.297 95 F C 2.092 177.832 175.800 -0.099 0.000 1.118 95 F CA 1.651 59.608 58.000 -0.073 0.000 1.202 95 F CB -0.435 38.545 39.000 -0.034 0.000 0.965 95 F HN -0.030 nan 8.300 nan 0.000 0.482 96 L N -0.375 120.878 121.223 0.050 0.000 1.990 96 L HA -0.302 4.059 4.340 0.035 0.000 0.213 96 L C 2.578 179.305 176.870 -0.237 0.000 1.072 96 L CA 1.558 56.343 54.840 -0.092 0.000 0.755 96 L CB -1.136 40.861 42.059 -0.103 0.000 0.889 96 L HN 0.232 nan 8.230 nan 0.000 0.432 97 L N -0.501 120.554 121.223 -0.279 0.000 1.997 97 L HA -0.291 4.069 4.340 0.035 0.000 0.216 97 L C 2.684 179.383 176.870 -0.285 0.000 1.074 97 L CA 1.322 55.951 54.840 -0.352 0.000 0.763 97 L CB -0.583 41.261 42.059 -0.358 0.000 0.890 97 L HN 0.266 nan 8.230 nan 0.000 0.434 98 I N -0.214 120.208 120.570 -0.247 0.000 2.127 98 I HA -0.267 3.924 4.170 0.035 0.000 0.241 98 I C 2.601 178.565 176.117 -0.255 0.000 1.075 98 I CA 1.485 62.648 61.300 -0.228 0.000 1.334 98 I CB -1.310 36.554 38.000 -0.226 0.000 1.040 98 I HN 0.251 nan 8.210 nan 0.000 0.405 99 K N 0.674 120.870 120.400 -0.339 0.000 2.020 99 K HA -0.246 4.094 4.320 0.035 0.000 0.212 99 K C 1.871 178.349 176.600 -0.203 0.000 1.050 99 K CA 1.851 57.961 56.287 -0.295 0.000 0.929 99 K CB -1.021 31.269 32.500 -0.351 0.000 0.714 99 K HN 0.330 nan 8.250 nan 0.000 0.443 100 D N 1.036 121.306 120.400 -0.216 0.000 2.228 100 D HA -0.169 4.492 4.640 0.035 0.000 0.203 100 D C 1.835 178.038 176.300 -0.163 0.000 0.988 100 D CA 1.165 55.048 54.000 -0.194 0.000 0.864 100 D CB 0.146 40.777 40.800 -0.283 0.000 0.928 100 D HN 0.298 nan 8.370 nan 0.000 0.469 101 Q N -0.009 119.693 119.800 -0.163 0.000 2.077 101 Q HA -0.248 4.113 4.340 0.035 0.000 0.206 101 Q C 2.095 178.045 176.000 -0.083 0.000 0.989 101 Q CA 1.487 57.223 55.803 -0.112 0.000 0.853 101 Q CB -0.299 28.377 28.738 -0.103 0.000 0.907 101 Q HN 0.268 nan 8.270 nan 0.000 0.418 102 K N 1.131 121.477 120.400 -0.091 0.000 2.442 102 K HA -0.117 4.223 4.320 0.035 0.000 0.198 102 K C -0.236 176.336 176.600 -0.047 0.000 1.042 102 K CA 0.404 56.652 56.287 -0.065 0.000 0.958 102 K CB 0.223 32.677 32.500 -0.077 0.000 0.766 102 K HN -0.053 nan 8.250 nan 0.000 0.474 103 K N 1.134 121.497 120.400 -0.061 0.000 3.278 103 K HA -0.200 4.141 4.320 0.035 0.000 0.270 103 K C 0.788 177.371 176.600 -0.028 0.000 0.955 103 K CA 0.769 57.028 56.287 -0.048 0.000 0.723 103 K CB -1.787 30.691 32.500 -0.036 0.000 1.382 103 K HN 0.310 nan 8.250 nan 0.000 0.461 104 I N 0.310 120.860 120.570 -0.034 0.000 2.044 104 I HA -0.172 4.018 4.170 0.035 0.000 0.234 104 I C -0.547 175.576 176.117 0.011 0.000 1.031 104 I CA 1.483 62.774 61.300 -0.015 0.000 1.305 104 I CB -2.283 35.704 38.000 -0.021 0.000 1.026 104 I HN 0.244 nan 8.210 nan 0.000 0.392 105 P HA 0.283 nan 4.420 nan 0.000 0.280 105 P C -0.445 176.890 177.300 0.059 0.000 1.272 105 P CA -0.346 62.770 63.100 0.027 0.000 0.819 105 P CB 1.270 32.986 31.700 0.027 0.000 1.122 106 I N -1.349 119.281 120.570 0.101 0.000 2.416 106 I HA 0.348 4.538 4.170 0.035 0.000 0.288 106 I C 0.158 176.419 176.117 0.240 0.000 1.051 106 I CA -0.617 60.787 61.300 0.173 0.000 1.375 106 I CB 0.135 38.264 38.000 0.214 0.000 1.407 106 I HN 0.147 nan 8.210 nan 0.000 0.516 107 K N 5.499 126.036 120.400 0.229 0.000 2.227 107 K HA 0.245 4.586 4.320 0.035 0.000 0.280 107 K C 0.979 177.736 176.600 0.261 0.000 1.041 107 K CA -0.553 55.856 56.287 0.204 0.000 0.905 107 K CB 2.080 34.663 32.500 0.138 0.000 1.068 107 K HN 0.562 nan 8.250 nan 0.000 0.470 108 R N 2.815 123.484 120.500 0.283 0.000 2.117 108 R HA -0.258 4.103 4.340 0.035 0.000 0.243 108 R C 1.630 177.989 176.300 0.099 0.000 1.143 108 R CA 2.133 58.400 56.100 0.277 0.000 0.968 108 R CB -0.138 30.331 30.300 0.281 0.000 0.863 108 R HN 0.786 nan 8.270 nan 0.000 0.444 109 A N 0.734 123.592 122.820 0.063 0.000 1.897 109 A HA -0.135 4.206 4.320 0.035 0.000 0.215 109 A C 1.744 179.335 177.584 0.011 0.000 1.181 109 A CA 1.591 53.629 52.037 0.000 0.000 0.620 109 A CB -0.454 18.545 19.000 -0.001 0.000 0.821 109 A HN 0.381 nan 8.150 nan 0.000 0.443 110 D N 0.135 120.600 120.400 0.107 0.000 2.123 110 D HA -0.125 4.536 4.640 0.035 0.000 0.196 110 D C 1.830 178.229 176.300 0.166 0.000 0.992 110 D CA 1.026 55.152 54.000 0.210 0.000 0.833 110 D CB -0.288 40.718 40.800 0.343 0.000 0.954 110 D HN 0.495 nan 8.370 nan 0.000 0.455 111 I N 0.427 121.082 120.570 0.141 0.000 2.264 111 I HA -0.232 3.958 4.170 0.035 0.000 0.248 111 I C 2.443 178.481 176.117 -0.132 0.000 1.111 111 I CA 0.630 61.904 61.300 -0.043 0.000 1.382 111 I CB -0.028 38.076 38.000 0.173 0.000 1.060 111 I HN 0.050 nan 8.210 nan 0.000 0.418 112 L N 0.496 121.663 121.223 -0.093 0.000 2.162 112 L HA -0.158 4.202 4.340 0.035 0.000 0.205 112 L C 2.621 179.395 176.870 -0.160 0.000 1.086 112 L CA 1.025 55.781 54.840 -0.141 0.000 0.778 112 L CB -0.242 41.703 42.059 -0.189 0.000 0.928 112 L HN 0.191 nan 8.230 nan 0.000 0.446 113 K N -0.926 119.343 120.400 -0.219 0.000 2.025 113 K HA -0.183 4.158 4.320 0.035 0.000 0.207 113 K C 1.644 178.037 176.600 -0.345 0.000 1.049 113 K CA 1.222 57.308 56.287 -0.334 0.000 0.933 113 K CB 0.008 32.179 32.500 -0.548 0.000 0.714 113 K HN 0.401 nan 8.250 nan 0.000 0.438 114 H N -0.566 118.423 119.070 -0.136 0.000 2.551 114 H HA 0.047 4.624 4.556 0.035 0.000 0.271 114 H C 1.496 176.663 175.328 -0.268 0.000 0.984 114 H CA 0.946 56.901 56.048 -0.155 0.000 1.164 114 H CB 1.030 30.755 29.762 -0.061 0.000 1.437 114 H HN 0.293 nan 8.280 nan 0.000 0.550 115 V N -2.923 116.860 119.914 -0.218 0.000 3.177 115 V HA 0.048 4.189 4.120 0.035 0.000 0.220 115 V C 1.754 177.778 176.094 -0.116 0.000 1.395 115 V CA -0.084 62.091 62.300 -0.208 0.000 1.317 115 V CB -0.018 31.595 31.823 -0.350 0.000 1.148 115 V HN -0.060 nan 8.190 nan 0.000 0.499 116 I N 2.400 122.932 120.570 -0.063 0.000 2.163 116 I HA 0.213 4.404 4.170 0.035 0.000 0.240 116 I C 2.309 178.464 176.117 0.063 0.000 1.081 116 I CA 2.170 63.491 61.300 0.034 0.000 1.353 116 I CB -2.055 36.010 38.000 0.108 0.000 1.054 116 I HN 0.696 nan 8.210 nan 0.000 0.407 117 G N 2.791 111.605 108.800 0.024 0.000 2.634 117 G HA2 -0.367 3.614 3.960 0.035 0.000 0.309 117 G HA3 -0.367 3.614 3.960 0.035 0.000 0.309 117 G C 0.701 175.667 174.900 0.110 0.000 1.265 117 G CA 0.698 45.830 45.100 0.053 0.000 0.998 117 G HN 0.493 nan 8.290 nan 0.000 0.551 118 D N -0.155 120.342 120.400 0.162 0.000 2.378 118 D HA -0.052 4.609 4.640 0.035 0.000 0.222 118 D C 1.614 177.979 176.300 0.108 0.000 0.980 118 D CA 1.297 55.361 54.000 0.107 0.000 0.907 118 D CB -0.242 40.592 40.800 0.057 0.000 0.899 118 D HN 0.647 nan 8.370 nan 0.000 0.527 119 Y N 1.744 122.059 120.300 0.024 0.000 2.465 119 Y HA 0.041 4.612 4.550 0.035 0.000 0.311 119 Y C 2.143 178.089 175.900 0.078 0.000 1.204 119 Y CA -0.245 57.882 58.100 0.046 0.000 1.272 119 Y CB -0.019 38.471 38.460 0.050 0.000 1.083 119 Y HN 0.009 nan 8.280 nan 0.000 0.508 120 K N -0.035 120.465 120.400 0.167 0.000 2.063 120 K HA -0.229 4.112 4.320 0.035 0.000 0.208 120 K C 1.338 178.016 176.600 0.131 0.000 1.048 120 K CA 1.804 58.164 56.287 0.122 0.000 0.928 120 K CB -0.538 31.972 32.500 0.018 0.000 0.713 120 K HN 0.385 nan 8.250 nan 0.000 0.442 121 D N 2.334 122.780 120.400 0.076 0.000 2.203 121 D HA -0.209 4.452 4.640 0.035 0.000 0.199 121 D C 1.766 178.120 176.300 0.090 0.000 0.997 121 D CA 1.478 55.511 54.000 0.056 0.000 0.863 121 D CB -0.388 40.419 40.800 0.012 0.000 0.928 121 D HN 0.675 nan 8.370 nan 0.000 0.458 122 I N -3.997 116.649 120.570 0.127 0.000 3.856 122 I HA 0.288 4.478 4.170 0.035 0.000 0.330 122 I C 1.518 177.738 176.117 0.171 0.000 1.546 122 I CA -0.884 60.489 61.300 0.122 0.000 1.132 122 I CB -0.176 37.879 38.000 0.092 0.000 1.157 122 I HN -0.221 nan 8.210 nan 0.000 0.440 123 F N 3.574 123.563 119.950 0.064 0.000 2.075 123 F HA 0.077 4.625 4.527 0.034 0.000 0.297 123 F C -0.735 175.117 175.800 0.087 0.000 1.113 123 F CA 1.716 59.763 58.000 0.078 0.000 1.218 123 F CB -1.321 37.715 39.000 0.059 0.000 0.984 123 F HN 0.088 nan 8.300 nan 0.000 0.472 124 P HA -0.225 nan 4.420 nan 0.000 0.214 124 P C 1.050 178.280 177.300 -0.117 0.000 1.163 124 P CA 2.288 65.344 63.100 -0.073 0.000 0.889 124 P CB -0.245 31.512 31.700 0.095 0.000 0.790 125 D N -1.160 119.220 120.400 -0.033 0.000 2.133 125 D HA -0.190 4.471 4.640 0.035 0.000 0.195 125 D C 1.797 178.064 176.300 -0.054 0.000 0.997 125 D CA 1.101 55.089 54.000 -0.021 0.000 0.840 125 D CB -0.791 40.013 40.800 0.007 0.000 0.947 125 D HN -0.147 nan 8.370 nan 0.000 0.452 126 L N -0.318 120.849 121.223 -0.095 0.000 1.994 126 L HA -0.039 4.322 4.340 0.035 0.000 0.208 126 L C 2.220 178.972 176.870 -0.197 0.000 1.071 126 L CA 1.582 56.351 54.840 -0.118 0.000 0.745 126 L CB -1.355 40.651 42.059 -0.090 0.000 0.892 126 L HN 0.207 nan 8.230 nan 0.000 0.431 127 F N 0.559 120.154 119.950 -0.591 0.000 2.043 127 F HA -0.365 4.183 4.527 0.035 0.000 0.297 127 F C 2.666 178.291 175.800 -0.291 0.000 1.121 127 F CA 2.400 60.060 58.000 -0.567 0.000 1.199 127 F CB -0.259 38.206 39.000 -0.893 0.000 0.968 127 F HN 0.058 nan 8.300 nan 0.000 0.478 128 K N 0.166 120.636 120.400 0.116 0.000 2.077 128 K HA -0.290 4.051 4.320 0.035 0.000 0.213 128 K C 2.237 178.812 176.600 -0.042 0.000 1.051 128 K CA 2.225 58.554 56.287 0.070 0.000 0.929 128 K CB -0.180 32.350 32.500 0.050 0.000 0.715 128 K HN 0.311 nan 8.250 nan 0.000 0.451 129 R N -0.264 120.196 120.500 -0.067 0.000 2.070 129 R HA -0.117 4.244 4.340 0.035 0.000 0.233 129 R C 2.482 178.728 176.300 -0.090 0.000 1.137 129 R CA 1.173 57.236 56.100 -0.062 0.000 0.945 129 R CB -0.624 29.645 30.300 -0.051 0.000 0.845 129 R HN 0.273 nan 8.270 nan 0.000 0.430 130 A N 1.996 124.711 122.820 -0.175 0.000 1.869 130 A HA -0.241 4.100 4.320 0.035 0.000 0.218 130 A C 2.527 179.991 177.584 -0.201 0.000 1.203 130 A CA 2.287 54.197 52.037 -0.211 0.000 0.638 130 A CB -1.015 17.765 19.000 -0.367 0.000 0.831 130 A HN 0.429 nan 8.150 nan 0.000 0.450 131 A N 0.422 123.045 122.820 -0.327 0.000 1.896 131 A HA -0.294 4.047 4.320 0.035 0.000 0.220 131 A C 1.959 179.521 177.584 -0.036 0.000 1.206 131 A CA 2.805 54.712 52.037 -0.217 0.000 0.647 131 A CB -0.841 18.048 19.000 -0.184 0.000 0.828 131 A HN 0.848 nan 8.150 nan 0.000 0.455 132 E N -0.724 119.471 120.200 -0.007 0.000 2.017 132 E HA -0.198 4.173 4.350 0.035 0.000 0.193 132 E C 2.078 178.754 176.600 0.126 0.000 0.997 132 E CA 1.393 57.826 56.400 0.056 0.000 0.804 132 E CB -0.455 29.260 29.700 0.025 0.000 0.757 132 E HN 0.360 nan 8.360 nan 0.000 0.448 133 R N 0.068 120.636 120.500 0.114 0.000 2.113 133 R HA -0.144 4.217 4.340 0.035 0.000 0.244 133 R C 2.364 178.866 176.300 0.337 0.000 1.142 133 R CA 1.390 57.615 56.100 0.209 0.000 0.953 133 R CB -1.206 29.199 30.300 0.174 0.000 0.860 133 R HN 0.329 nan 8.270 nan 0.000 0.438 134 L N 1.406 122.775 121.223 0.243 0.000 2.013 134 L HA -0.259 4.101 4.340 0.035 0.000 0.212 134 L C 2.549 179.635 176.870 0.360 0.000 1.073 134 L CA 2.105 57.108 54.840 0.271 0.000 0.753 134 L CB -0.852 41.231 42.059 0.040 0.000 0.890 134 L HN 0.207 nan 8.230 nan 0.000 0.432 135 Q N -1.671 118.262 119.800 0.221 0.000 2.016 135 Q HA -0.275 4.085 4.340 0.035 0.000 0.200 135 Q C 2.307 178.391 176.000 0.140 0.000 0.978 135 Q CA 2.177 58.082 55.803 0.171 0.000 0.833 135 Q CB -0.817 28.000 28.738 0.131 0.000 0.895 135 Q HN 0.590 nan 8.270 nan 0.000 0.427 136 Y N -0.301 120.031 120.300 0.053 0.000 2.200 136 Y HA -0.108 4.463 4.550 0.036 0.000 0.290 136 Y C 2.058 177.911 175.900 -0.078 0.000 1.137 136 Y CA 1.690 59.783 58.100 -0.011 0.000 1.163 136 Y CB 0.022 38.471 38.460 -0.018 0.000 0.988 136 Y HN 0.140 nan 8.280 nan 0.000 0.518 137 V N -0.928 118.879 119.914 -0.178 0.000 2.725 137 V HA -0.042 4.099 4.120 0.035 0.000 0.247 137 V C 0.968 176.621 176.094 -0.735 0.000 1.058 137 V CA 1.549 63.502 62.300 -0.578 0.000 1.080 137 V CB -0.450 30.998 31.823 -0.626 0.000 0.713 137 V HN 0.335 nan 8.190 nan 0.000 0.465 138 F N 1.184 121.070 119.950 -0.107 0.000 2.682 138 F HA 0.629 5.176 4.527 0.034 0.000 0.308 138 F C 1.614 177.191 175.800 -0.371 0.000 1.093 138 F CA 0.266 58.174 58.000 -0.154 0.000 1.244 138 F CB -0.015 39.022 39.000 0.061 0.000 1.052 138 F HN 0.229 nan 8.300 nan 0.000 0.573 139 G N 1.031 109.767 108.800 -0.107 0.000 2.350 139 G HA2 -0.318 3.663 3.960 0.035 0.000 0.298 139 G HA3 -0.318 3.663 3.960 0.035 0.000 0.298 139 G C -0.832 173.905 174.900 -0.271 0.000 1.037 139 G CA -0.146 44.845 45.100 -0.183 0.000 1.074 139 G HN 0.347 nan 8.290 nan 0.000 0.511 140 Y N -0.864 119.487 120.300 0.084 0.000 2.364 140 Y HA 0.518 5.088 4.550 0.032 0.000 0.340 140 Y C 0.569 176.489 175.900 0.034 0.000 0.975 140 Y CA -1.325 56.799 58.100 0.041 0.000 1.089 140 Y CB 1.770 40.235 38.460 0.009 0.000 1.192 140 Y HN 0.170 nan 8.280 nan 0.000 0.454 141 K N 4.006 124.525 120.400 0.198 0.000 2.285 141 K HA 0.329 4.669 4.320 0.035 0.000 0.286 141 K C -1.057 175.616 176.600 0.122 0.000 1.072 141 K CA -0.760 55.606 56.287 0.132 0.000 0.913 141 K CB 0.470 33.031 32.500 0.102 0.000 1.067 141 K HN 0.612 nan 8.250 nan 0.000 0.479 142 L N 6.120 127.398 121.223 0.093 0.000 2.315 142 L HA 0.256 4.617 4.340 0.035 0.000 0.283 142 L C -1.308 175.668 176.870 0.178 0.000 1.089 142 L CA 0.095 54.987 54.840 0.087 0.000 0.833 142 L CB 1.036 43.074 42.059 -0.034 0.000 1.170 142 L HN 0.333 nan 8.230 nan 0.000 0.442 143 V N 5.062 125.109 119.914 0.221 0.000 2.638 143 V HA 0.359 4.500 4.120 0.035 0.000 0.306 143 V C -0.033 176.236 176.094 0.293 0.000 1.052 143 V CA -0.913 61.532 62.300 0.241 0.000 0.885 143 V CB 1.753 33.660 31.823 0.141 0.000 0.999 143 V HN 0.749 nan 8.190 nan 0.000 0.424 144 E N 2.654 123.030 120.200 0.294 0.000 2.384 144 E HA 0.147 4.517 4.350 0.035 0.000 0.266 144 E C 0.901 177.507 176.600 0.009 0.000 1.012 144 E CA -0.214 56.193 56.400 0.013 0.000 0.901 144 E CB 1.074 30.739 29.700 -0.058 0.000 0.967 144 E HN 0.708 nan 8.360 nan 0.000 0.435 145 L N 1.903 123.102 121.223 -0.041 0.000 2.102 145 L HA 0.247 4.608 4.340 0.035 0.000 0.202 145 L C 0.294 177.159 176.870 -0.009 0.000 1.076 145 L CA 0.490 55.325 54.840 -0.008 0.000 0.761 145 L CB -0.110 41.944 42.059 -0.009 0.000 0.921 145 L HN 0.318 nan 8.230 nan 0.000 0.444 146 E N 0.963 121.146 120.200 -0.029 0.000 2.207 146 E HA 0.435 4.806 4.350 0.035 0.000 0.270 146 E C -2.568 174.016 176.600 -0.027 0.000 0.927 146 E CA -2.846 53.545 56.400 -0.015 0.000 0.799 146 E CB 0.988 30.683 29.700 -0.008 0.000 1.172 146 E HN 0.018 nan 8.360 nan 0.000 0.404 147 P HA -0.061 nan 4.420 nan 0.000 0.267 147 P C -0.672 176.616 177.300 -0.020 0.000 1.205 147 P CA 0.097 63.193 63.100 -0.008 0.000 0.765 147 P CB 0.316 32.019 31.700 0.005 0.000 0.828 148 K N 0.416 120.799 120.400 -0.028 0.000 3.129 148 K HA -0.146 4.194 4.320 0.035 0.000 0.273 148 K C 0.801 177.369 176.600 -0.053 0.000 1.123 148 K CA 0.520 56.787 56.287 -0.033 0.000 0.800 148 K CB -2.641 29.849 32.500 -0.017 0.000 1.238 148 K HN 0.369 nan 8.250 nan 0.000 0.492 149 S N 0.630 116.275 115.700 -0.092 0.000 2.406 149 S HA -0.061 4.430 4.470 0.035 0.000 0.228 149 S C 0.834 175.352 174.600 -0.136 0.000 1.020 149 S CA 0.766 58.899 58.200 -0.112 0.000 0.965 149 S CB -0.099 63.009 63.200 -0.153 0.000 0.798 149 S HN 0.523 nan 8.310 nan 0.000 0.488 150 N N 1.106 119.692 118.700 -0.191 0.000 2.714 150 N HA -0.127 4.634 4.740 0.035 0.000 0.250 150 N C -0.745 174.613 175.510 -0.254 0.000 1.117 150 N CA 1.337 54.288 53.050 -0.164 0.000 0.719 150 N CB -1.453 37.006 38.487 -0.046 0.000 1.081 150 N HN 0.643 nan 8.380 nan 0.000 0.557 151 T N -3.180 111.062 114.554 -0.521 0.000 2.933 151 T HA 0.692 5.063 4.350 0.035 0.000 0.305 151 T C -0.691 173.644 174.700 -0.609 0.000 1.092 151 T CA -0.758 61.109 62.100 -0.388 0.000 1.008 151 T CB 1.756 70.553 68.868 -0.117 0.000 1.102 151 T HN 0.091 nan 8.240 nan 0.000 0.469 152 Y N 1.037 121.408 120.300 0.118 0.000 2.598 152 Y HA 0.861 5.432 4.550 0.034 0.000 0.340 152 Y C -0.036 175.905 175.900 0.069 0.000 1.038 152 Y CA -1.434 56.739 58.100 0.121 0.000 1.100 152 Y CB 1.944 40.524 38.460 0.200 0.000 1.281 152 Y HN 0.833 nan 8.280 nan 0.000 0.488 153 I N 0.731 121.428 120.570 0.213 0.000 3.195 153 I HA 0.438 4.629 4.170 0.035 0.000 0.313 153 I C -1.994 174.157 176.117 0.055 0.000 1.237 153 I CA -1.131 60.221 61.300 0.088 0.000 0.963 153 I CB 2.178 40.205 38.000 0.045 0.000 1.278 153 I HN 0.409 nan 8.210 nan 0.000 0.460 154 L N 4.941 126.151 121.223 -0.021 0.000 2.322 154 L HA 0.566 4.926 4.340 0.035 0.000 0.281 154 L C -0.602 176.284 176.870 0.027 0.000 1.014 154 L CA -0.154 54.657 54.840 -0.048 0.000 0.815 154 L CB 1.416 43.303 42.059 -0.286 0.000 1.247 154 L HN 0.288 nan 8.230 nan 0.000 0.421 155 I N 2.533 123.174 120.570 0.119 0.000 2.474 155 I HA 0.314 4.505 4.170 0.035 0.000 0.294 155 I C -0.006 176.242 176.117 0.220 0.000 1.005 155 I CA -0.577 60.800 61.300 0.129 0.000 1.113 155 I CB 1.858 39.911 38.000 0.088 0.000 1.289 155 I HN 0.581 nan 8.210 nan 0.000 0.436 156 N N 2.721 121.523 118.700 0.171 0.000 2.422 156 N HA 0.075 4.836 4.740 0.035 0.000 0.264 156 N C 1.215 176.735 175.510 0.018 0.000 1.063 156 N CA -0.138 52.973 53.050 0.102 0.000 0.959 156 N CB 1.074 39.608 38.487 0.078 0.000 1.087 156 N HN 0.743 nan 8.380 nan 0.000 0.483 157 T N 1.827 116.364 114.554 -0.030 0.000 2.942 157 T HA -0.000 4.371 4.350 0.035 0.000 0.265 157 T C 0.887 175.562 174.700 -0.042 0.000 1.062 157 T CA 0.493 62.577 62.100 -0.027 0.000 1.139 157 T CB -0.183 68.664 68.868 -0.035 0.000 0.883 157 T HN 0.282 nan 8.240 nan 0.000 0.468 158 L N 0.839 122.019 121.223 -0.072 0.000 2.453 158 L HA 0.599 4.960 4.340 0.035 0.000 0.261 158 L C 1.215 178.061 176.870 -0.040 0.000 1.179 158 L CA -0.222 54.580 54.840 -0.064 0.000 0.813 158 L CB 0.461 42.465 42.059 -0.091 0.000 1.110 158 L HN 0.212 nan 8.230 nan 0.000 0.466 159 E N -0.497 119.685 120.200 -0.031 0.000 1.741 159 E HA 0.137 4.508 4.350 0.035 0.000 0.200 159 E C -2.550 174.037 176.600 -0.022 0.000 0.960 159 E CA -0.142 56.239 56.400 -0.032 0.000 1.186 159 E CB 0.045 29.721 29.700 -0.041 0.000 3.975 159 E HN 0.697 nan 8.360 nan 0.000 0.827 160 P HA 0.803 nan 4.420 nan 0.000 0.328 160 P C -1.294 175.997 177.300 -0.014 0.000 1.512 160 P CA -1.023 62.066 63.100 -0.018 0.000 1.268 160 P CB 2.470 34.161 31.700 -0.014 0.000 1.766 167 M N 1.483 121.138 119.600 0.092 0.000 2.078 167 M HA 0.693 5.194 4.480 0.035 0.000 0.320 167 M C -0.642 175.676 176.300 0.030 0.000 0.969 167 M CA -0.408 54.900 55.300 0.013 0.000 0.929 167 M CB 1.369 33.922 32.600 -0.079 0.000 1.504 167 M HN 0.523 nan 8.290 nan 0.000 0.419 168 R N 2.813 123.320 120.500 0.011 0.000 2.538 168 R HA 0.884 5.244 4.340 0.035 0.000 0.292 168 R C -0.783 175.515 176.300 -0.003 0.000 1.008 168 R CA -0.128 55.978 56.100 0.011 0.000 0.896 168 R CB 1.510 31.820 30.300 0.018 0.000 1.187 168 R HN 1.004 nan 8.270 nan 0.000 0.440 172 G N 1.316 110.120 108.800 0.007 0.000 2.477 172 G HA2 0.421 4.401 3.960 0.035 0.000 0.304 172 G HA3 0.421 4.401 3.960 0.035 0.000 0.304 172 G C 0.183 175.088 174.900 0.009 0.000 1.175 172 G CA 0.187 45.292 45.100 0.009 0.000 0.907 172 G HN 0.036 nan 8.290 nan 0.000 0.509 173 T N -0.507 114.052 114.554 0.008 0.000 2.856 173 T HA 0.265 4.636 4.350 0.035 0.000 0.306 173 T C -1.035 173.675 174.700 0.016 0.000 1.062 173 T CA -0.737 61.368 62.100 0.010 0.000 1.083 173 T CB 1.430 70.303 68.868 0.009 0.000 0.984 173 T HN 0.200 nan 8.240 nan 0.000 0.542 174 P HA 0.010 nan 4.420 nan 0.000 0.215 174 P C 1.892 179.212 177.300 0.033 0.000 1.157 174 P CA 1.594 64.705 63.100 0.019 0.000 0.856 174 P CB -0.376 31.329 31.700 0.008 0.000 0.786 175 T N -3.067 111.511 114.554 0.041 0.000 2.746 175 T HA -0.193 4.178 4.350 0.035 0.000 0.267 175 T C 2.010 176.778 174.700 0.113 0.000 1.039 175 T CA 2.256 64.407 62.100 0.084 0.000 1.142 175 T CB -1.839 67.081 68.868 0.086 0.000 0.866 175 T HN 0.070 nan 8.240 nan 0.000 0.444 176 T N 0.800 115.386 114.554 0.054 0.000 2.737 176 T HA -0.056 4.315 4.350 0.035 0.000 0.269 176 T C 2.106 176.781 174.700 -0.042 0.000 1.040 176 T CA 2.230 64.322 62.100 -0.014 0.000 1.142 176 T CB -1.343 67.504 68.868 -0.036 0.000 0.861 176 T HN 0.646 nan 8.240 nan 0.000 0.456 177 G N 1.953 110.764 108.800 0.018 0.000 2.459 177 G HA2 -0.147 3.834 3.960 0.035 0.000 0.217 177 G HA3 -0.147 3.834 3.960 0.035 0.000 0.217 177 G C 1.490 176.413 174.900 0.039 0.000 1.183 177 G CA 0.858 45.992 45.100 0.057 0.000 0.776 177 G HN 0.440 nan 8.290 nan 0.000 0.552 178 L N 0.436 121.702 121.223 0.072 0.000 1.963 178 L HA -0.134 4.227 4.340 0.035 0.000 0.220 178 L C 2.872 179.799 176.870 0.096 0.000 1.076 178 L CA 2.230 57.136 54.840 0.110 0.000 0.772 178 L CB -1.282 40.870 42.059 0.155 0.000 0.892 178 L HN 0.313 nan 8.230 nan 0.000 0.435 179 L N -0.533 120.742 121.223 0.088 0.000 1.976 179 L HA -0.313 4.048 4.340 0.035 0.000 0.223 179 L C 2.540 179.214 176.870 -0.327 0.000 1.081 179 L CA 2.426 57.115 54.840 -0.252 0.000 0.784 179 L CB -0.928 40.824 42.059 -0.512 0.000 0.896 179 L HN 0.300 nan 8.230 nan 0.000 0.438 180 M N -0.367 118.997 119.600 -0.393 0.000 2.103 180 M HA -0.282 4.219 4.480 0.035 0.000 0.255 180 M C 2.165 178.151 176.300 -0.523 0.000 1.074 180 M CA 2.132 57.040 55.300 -0.654 0.000 1.090 180 M CB -0.785 31.240 32.600 -0.958 0.000 1.325 180 M HN 0.433 nan 8.290 nan 0.000 0.403 181 I N -1.547 118.900 120.570 -0.204 0.000 2.163 181 I HA -0.331 3.860 4.170 0.035 0.000 0.243 181 I C 2.087 178.251 176.117 0.078 0.000 1.085 181 I CA 1.319 62.663 61.300 0.074 0.000 1.347 181 I CB -0.637 37.464 38.000 0.167 0.000 1.044 181 I HN 0.104 nan 8.210 nan 0.000 0.408 182 V N 0.946 120.880 119.914 0.035 0.000 2.270 182 V HA -0.272 3.869 4.120 0.035 0.000 0.245 182 V C 2.867 178.998 176.094 0.062 0.000 1.043 182 V CA 2.086 64.422 62.300 0.060 0.000 1.014 182 V CB -1.197 30.673 31.823 0.078 0.000 0.645 182 V HN 0.522 nan 8.190 nan 0.000 0.447 183 L N 0.670 121.833 121.223 -0.100 0.000 2.261 183 L HA 0.027 4.388 4.340 0.035 0.000 0.216 183 L C 2.461 179.433 176.870 0.170 0.000 1.114 183 L CA 2.581 57.287 54.840 -0.223 0.000 0.777 183 L CB -2.116 39.404 42.059 -0.897 0.000 0.910 183 L HN 0.454 nan 8.230 nan 0.000 0.440 184 G N -0.582 108.280 108.800 0.103 0.000 2.464 184 G HA2 -0.151 3.830 3.960 0.035 0.000 0.214 184 G HA3 -0.151 3.830 3.960 0.035 0.000 0.214 184 G C 1.632 176.723 174.900 0.318 0.000 1.218 184 G CA 0.848 46.105 45.100 0.261 0.000 0.794 184 G HN 0.533 nan 8.290 nan 0.000 0.542 185 L N 0.415 121.777 121.223 0.230 0.000 2.054 185 L HA -0.229 4.132 4.340 0.035 0.000 0.220 185 L C 2.915 179.898 176.870 0.188 0.000 1.081 185 L CA 1.254 56.194 54.840 0.166 0.000 0.780 185 L CB -0.413 41.693 42.059 0.078 0.000 0.893 185 L HN 0.237 nan 8.230 nan 0.000 0.438 186 I N -1.442 119.304 120.570 0.293 0.000 2.226 186 I HA -0.318 3.873 4.170 0.035 0.000 0.245 186 I C 2.492 178.797 176.117 0.314 0.000 1.100 186 I CA 1.223 62.727 61.300 0.340 0.000 1.374 186 I CB -0.432 37.903 38.000 0.559 0.000 1.057 186 I HN 0.245 nan 8.210 nan 0.000 0.413 187 F N 1.979 122.076 119.950 0.245 0.000 2.134 187 F HA -0.180 4.365 4.527 0.030 0.000 0.299 187 F C 2.378 178.177 175.800 -0.001 0.000 1.097 187 F CA 1.546 59.533 58.000 -0.023 0.000 1.264 187 F CB -0.513 38.575 39.000 0.147 0.000 1.001 187 F HN -0.041 nan 8.300 nan 0.000 0.479 188 M N -0.219 119.362 119.600 -0.031 0.000 2.156 188 M HA -0.136 4.365 4.480 0.035 0.000 0.264 188 M C 1.418 177.644 176.300 -0.124 0.000 1.067 188 M CA 1.380 56.559 55.300 -0.202 0.000 1.131 188 M CB -0.406 32.163 32.600 -0.051 0.000 1.368 188 M HN -0.148 nan 8.290 nan 0.000 0.416 189 K N 0.899 121.279 120.400 -0.033 0.000 3.165 189 K HA 0.174 4.515 4.320 0.035 0.000 0.259 189 K C 0.138 176.729 176.600 -0.015 0.000 1.282 189 K CA 0.186 56.459 56.287 -0.023 0.000 1.259 189 K CB -0.500 31.998 32.500 -0.004 0.000 1.546 189 K HN 0.499 nan 8.250 nan 0.000 0.384 190 G N 2.089 110.866 108.800 -0.038 0.000 2.137 190 G HA2 -0.293 3.687 3.960 0.035 0.000 0.237 190 G HA3 -0.293 3.687 3.960 0.035 0.000 0.237 190 G C 0.018 174.918 174.900 0.000 0.000 1.002 190 G CA 0.095 45.185 45.100 -0.017 0.000 0.702 190 G HN 0.760 nan 8.290 nan 0.000 0.515 191 N N -2.042 116.663 118.700 0.008 0.000 2.828 191 N HA -0.172 4.589 4.740 0.035 0.000 0.248 191 N C 0.187 175.689 175.510 -0.013 0.000 1.044 191 N CA 1.999 55.019 53.050 -0.050 0.000 0.851 191 N CB -1.446 36.978 38.487 -0.105 0.000 1.136 191 N HN 1.073 nan 8.380 nan 0.000 0.572 192 T N -0.278 114.299 114.554 0.038 0.000 3.105 192 T HA 0.690 5.060 4.350 0.035 0.000 0.321 192 T C -1.142 173.603 174.700 0.074 0.000 1.135 192 T CA -0.625 61.516 62.100 0.068 0.000 1.053 192 T CB 2.118 71.016 68.868 0.051 0.000 1.133 192 T HN 0.068 nan 8.240 nan 0.000 0.463 193 L N 1.888 123.176 121.223 0.108 0.000 2.466 193 L HA 0.514 4.875 4.340 0.035 0.000 0.258 193 L C -0.293 176.646 176.870 0.116 0.000 0.973 193 L CA -0.846 54.051 54.840 0.095 0.000 0.826 193 L CB 2.111 44.222 42.059 0.085 0.000 1.372 193 L HN 0.485 nan 8.230 nan 0.000 0.409 194 K N 1.066 121.509 120.400 0.071 0.000 2.219 194 K HA 0.170 4.511 4.320 0.035 0.000 0.258 194 K C 0.652 177.322 176.600 0.116 0.000 1.008 194 K CA -0.401 55.922 56.287 0.060 0.000 0.928 194 K CB 1.304 33.826 32.500 0.037 0.000 0.983 194 K HN 0.680 nan 8.250 nan 0.000 0.484 195 E N 1.329 121.589 120.200 0.099 0.000 1.997 195 E HA -0.203 4.167 4.350 0.035 0.000 0.196 195 E C 1.446 178.144 176.600 0.164 0.000 0.990 195 E CA 2.219 58.719 56.400 0.167 0.000 0.845 195 E CB -0.205 29.520 29.700 0.042 0.000 0.795 195 E HN 0.749 nan 8.360 nan 0.000 0.479 196 T N 0.763 115.385 114.554 0.113 0.000 2.624 196 T HA -0.358 4.013 4.350 0.035 0.000 0.266 196 T C 1.795 176.603 174.700 0.180 0.000 1.050 196 T CA 2.277 64.459 62.100 0.137 0.000 1.163 196 T CB -1.224 67.695 68.868 0.086 0.000 0.861 196 T HN 0.587 nan 8.240 nan 0.000 0.443 197 E N 2.824 123.086 120.200 0.104 0.000 2.086 197 E HA -0.246 4.125 4.350 0.035 0.000 0.200 197 E C 2.480 179.078 176.600 -0.004 0.000 1.012 197 E CA 1.442 57.874 56.400 0.054 0.000 0.812 197 E CB -0.763 28.937 29.700 0.001 0.000 0.743 197 E HN 0.678 nan 8.360 nan 0.000 0.453 198 A N 0.856 123.644 122.820 -0.053 0.000 1.873 198 A HA -0.147 4.194 4.320 0.035 0.000 0.215 198 A C 1.921 179.666 177.584 0.269 0.000 1.186 198 A CA 1.304 53.211 52.037 -0.216 0.000 0.616 198 A CB -1.255 17.673 19.000 -0.120 0.000 0.823 198 A HN 0.571 nan 8.150 nan 0.000 0.442 199 W N 1.566 122.941 121.300 0.125 0.000 2.315 199 W HA -0.241 4.445 4.660 0.043 0.000 0.323 199 W C 1.766 178.394 176.519 0.180 0.000 1.233 199 W CA 2.329 59.765 57.345 0.151 0.000 1.267 199 W CB -0.199 29.308 29.460 0.079 0.000 1.160 199 W HN 0.478 nan 8.180 nan 0.000 0.474 200 D N -0.340 120.305 120.400 0.409 0.000 2.116 200 D HA -0.287 4.373 4.640 0.035 0.000 0.193 200 D C 1.839 178.237 176.300 0.163 0.000 0.998 200 D CA 1.979 56.126 54.000 0.245 0.000 0.836 200 D CB -1.525 39.419 40.800 0.239 0.000 0.951 200 D HN 0.311 nan 8.370 nan 0.000 0.449 201 F N 1.090 121.056 119.950 0.026 0.000 2.451 201 F HA -0.006 4.543 4.527 0.036 0.000 0.299 201 F C 1.629 177.402 175.800 -0.046 0.000 1.101 201 F CA 0.491 58.493 58.000 0.003 0.000 1.436 201 F CB -0.161 38.863 39.000 0.040 0.000 1.074 201 F HN -0.079 nan 8.300 nan 0.000 0.553 202 L N 0.597 121.925 121.223 0.174 0.000 2.187 202 L HA 0.070 4.431 4.340 0.035 0.000 0.197 202 L C 2.427 179.134 176.870 -0.271 0.000 1.090 202 L CA 1.131 55.914 54.840 -0.096 0.000 0.781 202 L CB -0.752 41.374 42.059 0.111 0.000 0.956 202 L HN 0.008 nan 8.230 nan 0.000 0.463 203 R N 0.542 120.794 120.500 -0.413 0.000 2.162 203 R HA -0.280 4.081 4.340 0.035 0.000 0.245 203 R C 2.087 178.235 176.300 -0.254 0.000 1.129 203 R CA 1.908 57.765 56.100 -0.406 0.000 0.940 203 R CB -1.316 28.652 30.300 -0.553 0.000 0.875 203 R HN 0.477 nan 8.270 nan 0.000 0.437 204 R N 0.670 121.037 120.500 -0.222 0.000 2.313 204 R HA -0.263 4.097 4.340 0.035 0.000 0.218 204 R C 0.609 176.801 176.300 -0.179 0.000 1.104 204 R CA 2.131 58.124 56.100 -0.179 0.000 0.793 204 R CB -0.970 29.212 30.300 -0.196 0.000 0.964 204 R HN 0.052 nan 8.270 nan 0.000 0.377 220 K N 1.440 121.883 120.400 0.072 0.000 1.988 220 K HA -0.258 4.082 4.320 0.035 0.000 0.231 220 K C 2.274 179.055 176.600 0.301 0.000 1.044 220 K CA 3.708 60.103 56.287 0.181 0.000 1.013 220 K CB -1.685 30.910 32.500 0.159 0.000 0.736 220 K HN 0.459 nan 8.250 nan 0.000 0.446 221 K N 0.622 121.283 120.400 0.434 0.000 2.059 221 K HA -0.057 4.284 4.320 0.035 0.000 0.212 221 K C 2.601 179.219 176.600 0.030 0.000 1.050 221 K CA 2.148 58.519 56.287 0.140 0.000 0.927 221 K CB -0.969 31.508 32.500 -0.038 0.000 0.714 221 K HN 0.534 nan 8.250 nan 0.000 0.447 222 L N -0.624 120.609 121.223 0.017 0.000 2.131 222 L HA 0.106 4.467 4.340 0.035 0.000 0.206 222 L C 2.748 179.571 176.870 -0.078 0.000 1.087 222 L CA 0.684 55.508 54.840 -0.026 0.000 0.767 222 L CB -0.137 41.910 42.059 -0.020 0.000 0.917 222 L HN 0.287 nan 8.230 nan 0.000 0.441 223 I N -0.234 120.249 120.570 -0.145 0.000 2.394 223 I HA -0.223 3.968 4.170 0.035 0.000 0.251 223 I C 2.136 177.925 176.117 -0.548 0.000 1.136 223 I CA 1.400 62.485 61.300 -0.359 0.000 1.425 223 I CB -0.076 37.656 38.000 -0.446 0.000 1.079 223 I HN 0.300 nan 8.210 nan 0.000 0.425 224 T N -0.267 114.128 114.554 -0.264 0.000 3.014 224 T HA -0.058 4.313 4.350 0.035 0.000 0.263 224 T C 1.643 176.450 174.700 0.178 0.000 1.078 224 T CA 0.584 62.685 62.100 0.002 0.000 1.135 224 T CB -0.015 68.948 68.868 0.158 0.000 0.895 224 T HN 0.356 nan 8.240 nan 0.000 0.480 225 E N 1.478 121.726 120.200 0.079 0.000 2.077 225 E HA -0.181 4.190 4.350 0.035 0.000 0.193 225 E C 2.044 178.720 176.600 0.127 0.000 0.989 225 E CA 1.568 58.026 56.400 0.096 0.000 0.800 225 E CB -0.103 29.612 29.700 0.025 0.000 0.746 225 E HN 0.668 nan 8.360 nan 0.000 0.452 226 D N -0.190 120.251 120.400 0.070 0.000 2.234 226 D HA -0.164 4.497 4.640 0.035 0.000 0.205 226 D C 1.669 178.090 176.300 0.201 0.000 0.962 226 D CA 0.468 54.521 54.000 0.088 0.000 0.855 226 D CB -0.346 40.465 40.800 0.018 0.000 0.951 226 D HN -0.006 nan 8.370 nan 0.000 0.500 227 F N 0.899 120.908 119.950 0.100 0.000 2.225 227 F HA -0.162 4.378 4.527 0.022 0.000 0.302 227 F C 2.315 178.207 175.800 0.154 0.000 1.068 227 F CA 0.380 58.447 58.000 0.113 0.000 1.327 227 F CB -0.625 38.510 39.000 0.226 0.000 1.043 227 F HN -0.011 nan 8.300 nan 0.000 0.506 228 V N -0.475 119.679 119.914 0.401 0.000 2.379 228 V HA -0.235 3.906 4.120 0.035 0.000 0.245 228 V C 2.479 178.695 176.094 0.202 0.000 1.044 228 V CA 1.365 63.862 62.300 0.328 0.000 1.036 228 V CB -0.471 31.525 31.823 0.288 0.000 0.664 228 V HN 0.192 nan 8.190 nan 0.000 0.453 229 R N 0.012 120.608 120.500 0.160 0.000 2.178 229 R HA -0.268 4.093 4.340 0.035 0.000 0.257 229 R C 2.106 178.456 176.300 0.084 0.000 1.163 229 R CA 2.349 58.513 56.100 0.106 0.000 0.981 229 R CB -0.139 30.211 30.300 0.083 0.000 0.878 229 R HN 0.782 nan 8.270 nan 0.000 0.454 230 Q N -1.413 118.435 119.800 0.081 0.000 2.497 230 Q HA 0.149 4.509 4.340 0.035 0.000 0.180 230 Q C 1.548 177.529 176.000 -0.032 0.000 0.778 230 Q CA -0.665 55.150 55.803 0.020 0.000 0.803 230 Q CB -0.141 28.599 28.738 0.003 0.000 1.129 230 Q HN 0.033 nan 8.270 nan 0.000 0.597 231 R N -0.279 120.143 120.500 -0.131 0.000 2.339 231 R HA 0.194 4.555 4.340 0.035 0.000 0.199 231 R C -0.089 175.938 176.300 -0.455 0.000 1.018 231 R CA 0.457 56.325 56.100 -0.387 0.000 1.036 231 R CB -0.041 29.823 30.300 -0.728 0.000 0.899 231 R HN 0.332 nan 8.270 nan 0.000 0.473 232 Y N -0.531 119.772 120.300 0.006 0.000 2.545 232 Y HA 0.391 4.960 4.550 0.031 0.000 0.348 232 Y C -0.707 175.277 175.900 0.141 0.000 1.002 232 Y CA -1.425 56.723 58.100 0.080 0.000 1.039 232 Y CB 2.116 40.657 38.460 0.136 0.000 1.271 232 Y HN -0.251 nan 8.280 nan 0.000 0.467 233 L N 2.969 124.460 121.223 0.448 0.000 2.406 233 L HA 0.352 4.713 4.340 0.035 0.000 0.270 233 L C -0.999 175.829 176.870 -0.070 0.000 0.982 233 L CA -0.851 54.111 54.840 0.203 0.000 0.843 233 L CB 1.589 43.764 42.059 0.193 0.000 1.225 233 L HN 0.667 nan 8.230 nan 0.000 0.412 234 E N 2.885 122.994 120.200 -0.151 0.000 2.256 234 E HA 0.695 5.066 4.350 0.035 0.000 0.268 234 E C -1.563 174.902 176.600 -0.225 0.000 0.877 234 E CA -0.724 55.419 56.400 -0.428 0.000 0.757 234 E CB 1.806 31.256 29.700 -0.417 0.000 1.183 234 E HN 0.262 nan 8.360 nan 0.000 0.418 235 Y N 0.946 121.184 120.300 -0.102 0.000 2.659 235 Y HA 0.648 5.220 4.550 0.037 0.000 0.333 235 Y C 0.438 176.238 175.900 -0.167 0.000 1.064 235 Y CA -1.441 56.602 58.100 -0.094 0.000 1.141 235 Y CB 1.137 39.560 38.460 -0.062 0.000 1.316 235 Y HN 0.517 nan 8.280 nan 0.000 0.509 247 E N 0.952 121.032 120.200 -0.199 0.000 2.565 247 E HA 0.003 4.374 4.350 0.035 0.000 0.268 247 E C -1.083 175.266 176.600 -0.420 0.000 1.000 247 E CA 0.681 56.957 56.400 -0.207 0.000 0.964 247 E CB 0.466 30.122 29.700 -0.075 0.000 0.955 247 E HN 0.264 nan 8.360 nan 0.000 0.459 248 F N 2.064 121.937 119.950 -0.128 0.000 2.520 248 F HA 0.343 4.896 4.527 0.042 0.000 0.322 248 F C 0.508 176.255 175.800 -0.088 0.000 1.103 248 F CA -0.673 57.220 58.000 -0.179 0.000 0.926 248 F CB 1.928 40.808 39.000 -0.200 0.000 1.154 248 F HN 0.400 nan 8.300 nan 0.000 0.453 249 Q N 1.506 121.446 119.800 0.233 0.000 2.495 249 Q HA 0.130 4.490 4.340 0.035 0.000 0.287 249 Q C -0.267 176.057 176.000 0.541 0.000 1.078 249 Q CA -0.899 55.070 55.803 0.277 0.000 0.793 249 Q CB 2.082 30.906 28.738 0.144 0.000 1.459 249 Q HN 0.713 nan 8.270 nan 0.000 0.422 250 W N 1.023 122.451 121.300 0.213 0.000 2.342 250 W HA -0.014 4.671 4.660 0.042 0.000 0.297 250 W C 0.905 177.471 176.519 0.078 0.000 1.213 250 W CA 2.153 59.593 57.345 0.159 0.000 1.251 250 W CB -0.560 28.907 29.460 0.010 0.000 1.136 250 W HN 0.899 nan 8.180 nan 0.000 0.526 251 G N -1.426 107.565 108.800 0.318 0.000 2.722 251 G HA2 -0.185 3.796 3.960 0.035 0.000 0.686 251 G HA3 -0.185 3.796 3.960 0.035 0.000 0.686 251 G C -1.693 173.255 174.900 0.079 0.000 1.282 251 G CA -0.526 44.681 45.100 0.179 0.000 0.817 251 G HN -0.010 nan 8.290 nan 0.000 0.605 252 P HA -0.032 nan 4.420 nan 0.000 0.219 252 P C 1.770 179.066 177.300 -0.007 0.000 1.150 252 P CA 1.239 64.364 63.100 0.042 0.000 0.814 252 P CB 0.059 31.783 31.700 0.040 0.000 0.787 253 R N 0.217 120.688 120.500 -0.048 0.000 2.096 253 R HA -0.122 4.238 4.340 0.035 0.000 0.235 253 R C 2.167 178.393 176.300 -0.124 0.000 1.127 253 R CA 2.203 58.254 56.100 -0.081 0.000 0.968 253 R CB -0.925 29.311 30.300 -0.107 0.000 0.861 253 R HN 0.229 nan 8.270 nan 0.000 0.440 254 T N -0.716 113.728 114.554 -0.184 0.000 2.732 254 T HA -0.084 4.287 4.350 0.035 0.000 0.261 254 T C 1.458 176.061 174.700 -0.163 0.000 1.040 254 T CA 1.478 63.412 62.100 -0.277 0.000 1.145 254 T CB -0.568 67.992 68.868 -0.514 0.000 0.866 254 T HN 0.456 nan 8.240 nan 0.000 0.427 255 N N 1.610 120.284 118.700 -0.042 0.000 2.334 255 N HA -0.064 4.696 4.740 0.035 0.000 0.187 255 N C 1.888 177.391 175.510 -0.012 0.000 1.016 255 N CA 1.203 54.267 53.050 0.023 0.000 0.879 255 N CB -0.405 38.128 38.487 0.077 0.000 0.965 255 N HN 0.433 nan 8.380 nan 0.000 0.438 256 L N 0.787 121.993 121.223 -0.029 0.000 2.313 256 L HA -0.009 4.351 4.340 0.035 0.000 0.214 256 L C 1.865 178.712 176.870 -0.039 0.000 1.119 256 L CA 0.874 55.701 54.840 -0.021 0.000 0.809 256 L CB -0.037 42.015 42.059 -0.012 0.000 0.933 256 L HN 0.128 nan 8.230 nan 0.000 0.449 257 E N -0.937 119.215 120.200 -0.079 0.000 2.447 257 E HA 0.211 4.582 4.350 0.035 0.000 0.204 257 E C -0.079 176.452 176.600 -0.116 0.000 0.977 257 E CA 0.042 56.384 56.400 -0.097 0.000 0.950 257 E CB 1.138 30.757 29.700 -0.134 0.000 0.975 257 E HN 0.147 nan 8.360 nan 0.000 0.496 258 L N -0.620 120.527 121.223 -0.126 0.000 2.828 258 L HA 0.304 4.665 4.340 0.035 0.000 0.264 258 L C -1.528 175.306 176.870 -0.060 0.000 1.106 258 L CA -0.580 54.185 54.840 -0.124 0.000 0.955 258 L CB 2.150 44.073 42.059 -0.227 0.000 1.558 258 L HN -0.051 nan 8.230 nan 0.000 0.386 259 S N -1.383 114.297 115.700 -0.033 0.000 2.627 259 S HA 0.511 5.002 4.470 0.035 0.000 0.283 259 S C 0.151 174.771 174.600 0.034 0.000 1.127 259 S CA -0.735 57.473 58.200 0.013 0.000 0.863 259 S CB 1.985 65.172 63.200 -0.021 0.000 1.121 259 S HN 0.627 nan 8.310 nan 0.000 0.479 260 K N 0.034 120.380 120.400 -0.091 0.000 2.103 260 K HA -0.135 4.206 4.320 0.035 0.000 0.207 260 K C 1.821 178.297 176.600 -0.207 0.000 1.048 260 K CA 1.550 57.566 56.287 -0.452 0.000 0.930 260 K CB -0.456 31.599 32.500 -0.742 0.000 0.716 260 K HN 0.566 nan 8.250 nan 0.000 0.444 261 M N 1.836 121.377 119.600 -0.100 0.000 2.077 261 M HA -0.143 4.357 4.480 0.035 0.000 0.261 261 M C 1.747 178.054 176.300 0.011 0.000 1.070 261 M CA 1.755 57.020 55.300 -0.058 0.000 1.125 261 M CB 0.016 32.566 32.600 -0.084 0.000 1.339 261 M HN -0.066 nan 8.290 nan 0.000 0.409 262 K N -0.855 119.553 120.400 0.012 0.000 2.032 262 K HA -0.149 4.191 4.320 0.035 0.000 0.209 262 K C 1.745 178.406 176.600 0.101 0.000 1.048 262 K CA 1.840 58.150 56.287 0.038 0.000 0.927 262 K CB -0.719 31.780 32.500 -0.002 0.000 0.712 262 K HN 0.254 nan 8.250 nan 0.000 0.441 263 V N 2.084 122.063 119.914 0.107 0.000 2.392 263 V HA -0.251 3.890 4.120 0.035 0.000 0.249 263 V C 2.253 178.551 176.094 0.340 0.000 1.059 263 V CA 1.522 63.941 62.300 0.198 0.000 1.051 263 V CB -0.504 31.514 31.823 0.324 0.000 0.658 263 V HN 0.312 nan 8.190 nan 0.000 0.455 264 L N -0.445 120.966 121.223 0.314 0.000 1.988 264 L HA -0.165 4.196 4.340 0.035 0.000 0.207 264 L C 2.756 179.735 176.870 0.181 0.000 1.071 264 L CA 1.776 56.784 54.840 0.280 0.000 0.744 264 L CB -0.395 41.792 42.059 0.213 0.000 0.893 264 L HN 0.258 nan 8.230 nan 0.000 0.433 265 K N -0.758 119.719 120.400 0.127 0.000 2.089 265 K HA -0.289 4.052 4.320 0.035 0.000 0.210 265 K C 1.962 178.622 176.600 0.099 0.000 1.048 265 K CA 2.147 58.488 56.287 0.091 0.000 0.926 265 K CB -0.433 32.110 32.500 0.072 0.000 0.714 265 K HN 0.207 nan 8.250 nan 0.000 0.448 266 F N 1.587 121.546 119.950 0.015 0.000 2.031 266 F HA -0.253 4.262 4.527 -0.020 0.000 0.295 266 F C 2.251 178.031 175.800 -0.034 0.000 1.133 266 F CA 1.703 59.698 58.000 -0.008 0.000 1.188 266 F CB -0.533 38.466 39.000 -0.002 0.000 0.974 266 F HN -0.143 nan 8.300 nan 0.000 0.473 267 V N 0.022 120.090 119.914 0.258 0.000 2.392 267 V HA -0.221 3.919 4.120 0.035 0.000 0.249 267 V C 2.410 178.394 176.094 -0.182 0.000 1.059 267 V CA 1.555 63.889 62.300 0.056 0.000 1.051 267 V CB -2.218 29.733 31.823 0.214 0.000 0.658 267 V HN 0.499 nan 8.190 nan 0.000 0.455 268 A N 0.850 123.649 122.820 -0.035 0.000 1.848 268 A HA -0.289 4.052 4.320 0.035 0.000 0.217 268 A C 2.328 179.822 177.584 -0.150 0.000 1.220 268 A CA 2.688 54.709 52.037 -0.028 0.000 0.645 268 A CB -0.954 18.066 19.000 0.034 0.000 0.842 268 A HN 0.560 nan 8.150 nan 0.000 0.451 269 K N -0.563 119.731 120.400 -0.177 0.000 2.228 269 K HA -0.136 4.205 4.320 0.035 0.000 0.205 269 K C 1.896 178.319 176.600 -0.294 0.000 1.045 269 K CA 1.411 57.573 56.287 -0.208 0.000 0.931 269 K CB -0.496 31.876 32.500 -0.213 0.000 0.727 269 K HN 0.377 nan 8.250 nan 0.000 0.458 270 V N 1.004 120.636 119.914 -0.471 0.000 2.261 270 V HA -0.240 3.901 4.120 0.035 0.000 0.246 270 V C 1.970 177.879 176.094 -0.309 0.000 1.047 270 V CA 1.791 63.810 62.300 -0.468 0.000 1.015 270 V CB -0.549 30.915 31.823 -0.599 0.000 0.642 270 V HN 0.382 nan 8.190 nan 0.000 0.446 271 H N 0.514 119.547 119.070 -0.063 0.000 2.551 271 H HA 0.161 4.744 4.556 0.044 0.000 0.266 271 H C 1.091 176.401 175.328 -0.031 0.000 0.964 271 H CA 0.429 56.457 56.048 -0.033 0.000 1.180 271 H CB -0.530 29.225 29.762 -0.011 0.000 1.408 271 H HN 0.750 nan 8.280 nan 0.000 0.563 272 N N 1.585 120.280 118.700 -0.008 0.000 6.932 272 N HA -0.284 4.477 4.740 0.035 0.000 0.423 272 N C 0.028 175.567 175.510 0.049 0.000 0.940 272 N CA 1.541 54.592 53.050 0.001 0.000 1.283 272 N CB -0.432 38.060 38.487 0.008 0.000 0.827 272 N HN 0.593 nan 8.380 nan 0.000 0.267 273 Q N -1.896 117.931 119.800 0.045 0.000 0.567 273 Q HA -0.207 4.153 4.340 0.035 0.000 0.319 273 Q C -0.662 175.388 176.000 0.083 0.000 1.079 273 Q CA 1.844 57.686 55.803 0.064 0.000 0.350 273 Q CB -1.589 27.193 28.738 0.074 0.000 5.449 273 Q HN 1.880 nan 8.270 nan 0.000 0.341 274 D N -3.083 117.382 120.400 0.108 0.000 4.260 274 D HA 0.061 4.722 4.640 0.035 0.000 0.169 274 D C -2.239 174.172 176.300 0.185 0.000 0.618 274 D CA 0.354 54.444 54.000 0.149 0.000 0.656 274 D CB -0.799 40.093 40.800 0.153 0.000 1.691 274 D HN 0.358 nan 8.370 nan 0.000 0.197 275 P HA 0.009 nan 4.420 nan 0.000 0.220 275 P C 1.619 178.961 177.300 0.070 0.000 1.154 275 P CA 1.569 64.717 63.100 0.079 0.000 0.830 275 P CB 0.243 31.958 31.700 0.025 0.000 0.803 276 K N 0.994 121.433 120.400 0.064 0.000 2.067 276 K HA -0.086 4.255 4.320 0.035 0.000 0.203 276 K C 1.335 177.960 176.600 0.041 0.000 1.048 276 K CA 1.807 58.117 56.287 0.037 0.000 0.954 276 K CB -1.369 31.145 32.500 0.023 0.000 0.737 276 K HN -0.006 nan 8.250 nan 0.000 0.444 277 D N -1.174 119.264 120.400 0.064 0.000 2.347 277 D HA -0.103 4.558 4.640 0.035 0.000 0.215 277 D C 2.023 178.353 176.300 0.050 0.000 0.976 277 D CA 1.198 55.229 54.000 0.051 0.000 0.884 277 D CB -1.010 39.838 40.800 0.080 0.000 0.915 277 D HN 0.472 nan 8.370 nan 0.000 0.526 278 W N 1.419 122.785 121.300 0.109 0.000 2.526 278 W HA 0.234 4.915 4.660 0.035 0.000 0.294 278 W C -0.563 176.068 176.519 0.187 0.000 1.181 278 W CA 0.605 58.058 57.345 0.180 0.000 1.373 278 W CB -1.979 27.712 29.460 0.385 0.000 1.112 278 W HN 0.086 nan 8.180 nan 0.000 0.545 279 P HA -0.259 nan 4.420 nan 0.000 0.217 279 P C 2.013 179.356 177.300 0.072 0.000 1.162 279 P CA 3.496 66.625 63.100 0.048 0.000 0.901 279 P CB -0.534 31.156 31.700 -0.016 0.000 0.793 280 A N 0.065 122.908 122.820 0.039 0.000 1.852 280 A HA -0.326 4.015 4.320 0.035 0.000 0.217 280 A C 2.321 179.929 177.584 0.041 0.000 1.215 280 A CA 2.708 54.758 52.037 0.022 0.000 0.641 280 A CB -1.645 17.350 19.000 -0.008 0.000 0.838 280 A HN 0.287 nan 8.150 nan 0.000 0.450 281 Q N -2.187 117.612 119.800 -0.002 0.000 1.967 281 Q HA -0.236 4.125 4.340 0.035 0.000 0.202 281 Q C 2.048 178.152 176.000 0.175 0.000 0.985 281 Q CA 1.668 57.450 55.803 -0.034 0.000 0.839 281 Q CB -0.676 27.836 28.738 -0.377 0.000 0.906 281 Q HN 0.663 nan 8.270 nan 0.000 0.423 282 Y N 1.603 121.941 120.300 0.063 0.000 2.110 282 Y HA -0.454 4.118 4.550 0.036 0.000 0.258 282 Y C 2.642 178.605 175.900 0.104 0.000 1.271 282 Y CA 1.549 59.715 58.100 0.111 0.000 1.080 282 Y CB -1.188 37.312 38.460 0.067 0.000 0.892 282 Y HN 0.404 nan 8.280 nan 0.000 0.510 283 C N 1.124 120.666 119.300 0.403 0.000 2.396 283 C HA -0.259 4.222 4.460 0.035 0.000 0.277 283 C C 2.795 177.903 174.990 0.197 0.000 1.231 283 C CA 2.072 61.254 59.018 0.273 0.000 1.775 283 C CB -1.634 26.186 27.740 0.133 0.000 2.036 283 C HN 0.824 nan 8.230 nan 0.000 0.484 284 E N 0.932 121.232 120.200 0.167 0.000 2.072 284 E HA -0.060 4.310 4.350 0.035 0.000 0.190 284 E C 2.244 178.897 176.600 0.089 0.000 0.982 284 E CA 1.276 57.745 56.400 0.114 0.000 0.803 284 E CB -0.654 29.112 29.700 0.111 0.000 0.755 284 E HN 0.587 nan 8.360 nan 0.000 0.453 285 A N 1.685 124.577 122.820 0.120 0.000 1.948 285 A HA -0.167 4.174 4.320 0.035 0.000 0.220 285 A C 2.257 179.825 177.584 -0.026 0.000 1.177 285 A CA 1.393 53.434 52.037 0.008 0.000 0.636 285 A CB -0.550 18.443 19.000 -0.011 0.000 0.815 285 A HN 0.346 nan 8.150 nan 0.000 0.449 286 L N -0.686 120.567 121.223 0.049 0.000 2.095 286 L HA 0.067 4.428 4.340 0.035 0.000 0.204 286 L C 2.755 179.667 176.870 0.071 0.000 1.080 286 L CA 2.046 56.941 54.840 0.092 0.000 0.759 286 L CB -1.470 40.741 42.059 0.253 0.000 0.914 286 L HN 0.400 nan 8.230 nan 0.000 0.439 287 A N -0.937 121.930 122.820 0.077 0.000 2.186 287 A HA -0.235 4.106 4.320 0.035 0.000 0.219 287 A C 1.965 179.564 177.584 0.024 0.000 1.159 287 A CA 1.782 53.849 52.037 0.050 0.000 0.680 287 A CB -0.497 18.534 19.000 0.051 0.000 0.787 287 A HN 0.507 nan 8.150 nan 0.000 0.467 288 D N -0.879 119.527 120.400 0.009 0.000 2.201 288 D HA -0.087 4.574 4.640 0.035 0.000 0.209 288 D C 1.924 178.219 176.300 -0.008 0.000 0.961 288 D CA 0.989 54.980 54.000 -0.015 0.000 0.861 288 D CB -0.214 40.553 40.800 -0.054 0.000 0.997 288 D HN 0.500 nan 8.370 nan 0.000 0.486 289 E N 0.633 120.830 120.200 -0.005 0.000 2.070 289 E HA -0.230 4.141 4.350 0.035 0.000 0.197 289 E C 1.735 178.343 176.600 0.013 0.000 1.004 289 E CA 1.121 57.522 56.400 0.002 0.000 0.805 289 E CB 0.042 29.747 29.700 0.009 0.000 0.744 289 E HN 0.401 nan 8.360 nan 0.000 0.451 290 E N 0.221 120.434 120.200 0.022 0.000 2.077 290 E HA -0.178 4.193 4.350 0.035 0.000 0.193 290 E C 2.058 178.668 176.600 0.016 0.000 0.989 290 E CA 0.719 57.133 56.400 0.023 0.000 0.800 290 E CB -0.341 29.377 29.700 0.030 0.000 0.746 290 E HN 0.380 nan 8.360 nan 0.000 0.452 291 N N 0.449 119.157 118.700 0.013 0.000 2.192 291 N HA -0.178 4.582 4.740 0.035 0.000 0.188 291 N C 1.828 177.343 175.510 0.008 0.000 1.013 291 N CA 0.537 53.592 53.050 0.009 0.000 0.863 291 N CB 0.199 38.688 38.487 0.003 0.000 0.990 291 N HN -0.008 nan 8.380 nan 0.000 0.430 292 R N 0.561 121.065 120.500 0.006 0.000 2.115 292 R HA 0.032 4.393 4.340 0.035 0.000 0.226 292 R C 2.119 178.425 176.300 0.010 0.000 1.100 292 R CA 0.801 56.905 56.100 0.006 0.000 0.980 292 R CB -0.858 29.444 30.300 0.003 0.000 0.875 292 R HN 0.262 nan 8.270 nan 0.000 0.445 293 A N 1.504 124.331 122.820 0.012 0.000 1.859 293 A HA -0.176 4.165 4.320 0.035 0.000 0.217 293 A C 1.648 179.241 177.584 0.014 0.000 1.198 293 A CA 1.283 53.328 52.037 0.013 0.000 0.629 293 A CB -0.175 18.834 19.000 0.015 0.000 0.830 293 A HN 0.213 nan 8.150 nan 0.000 0.446 294 R N 0.000 120.508 120.500 0.013 0.000 2.786 294 R HA 0.000 4.361 4.340 0.035 0.000 0.208 294 R CA 0.000 56.108 56.100 0.014 0.000 0.921 294 R CB 0.000 30.308 30.300 0.014 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535