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 3o6b_1_A DATA FIRST_RESID 72 DATA SEQUENCE PKELTQVFEH YINNNLFDID SLVKFIEELG YNLEDLATLC LAHLLGYKKL DATA SEQUENCE EEPLKREDFL STWFMQGCST ISDMQECIKT LDVKLHEDLQ YFTQIYNYAF DATA SEQUENCE NLILDPNRKD IDTDEGIQYW KLFFQPEYPV RMEPDLLEAW FRFLRDEGKT DATA SEQUENCE TISKDTWRML LLFFKRYPTI QKIISDYDET AAWPFIIDEF YECLQ 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.267 177.300 -0.055 0.000 1.155 72 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 72 P CB 0.000 31.588 31.700 -0.186 0.000 0.726 73 K N 0.581 120.970 120.400 -0.018 0.000 2.152 73 K HA -0.184 4.131 4.320 -0.008 0.000 0.206 73 K C 0.889 177.523 176.600 0.056 0.000 1.048 73 K CA 1.454 57.752 56.287 0.018 0.000 0.933 73 K CB 0.166 32.677 32.500 0.018 0.000 0.721 73 K HN 0.484 nan 8.250 nan 0.000 0.447 74 E N 1.187 121.422 120.200 0.059 0.000 2.077 74 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 74 E C 1.887 178.574 176.600 0.146 0.000 0.989 74 E CA 0.805 57.259 56.400 0.091 0.000 0.800 74 E CB -0.251 29.492 29.700 0.071 0.000 0.746 74 E HN 0.030 nan 8.360 nan 0.000 0.452 75 L N 0.546 121.855 121.223 0.143 0.000 1.955 75 L HA -0.210 4.125 4.340 -0.008 0.000 0.213 75 L C 2.542 179.616 176.870 0.340 0.000 1.072 75 L CA 2.328 57.319 54.840 0.252 0.000 0.755 75 L CB -1.383 40.786 42.059 0.184 0.000 0.888 75 L HN 0.256 nan 8.230 nan 0.000 0.432 76 T N -2.377 112.305 114.554 0.213 0.000 2.946 76 T HA -0.224 4.121 4.350 -0.008 0.000 0.271 76 T C 1.825 176.664 174.700 0.232 0.000 1.104 76 T CA 1.315 63.540 62.100 0.209 0.000 1.114 76 T CB -0.013 68.915 68.868 0.099 0.000 0.867 76 T HN 0.233 nan 8.240 nan 0.000 0.513 77 Q N 0.003 119.928 119.800 0.207 0.000 2.163 77 Q HA 0.151 4.486 4.340 -0.008 0.000 0.198 77 Q C 2.316 178.464 176.000 0.247 0.000 0.954 77 Q CA 0.978 56.892 55.803 0.185 0.000 0.851 77 Q CB -0.292 28.531 28.738 0.142 0.000 0.928 77 Q HN 0.466 nan 8.270 nan 0.000 0.459 78 V N 0.334 120.440 119.914 0.320 0.000 2.244 78 V HA -0.211 3.904 4.120 -0.008 0.000 0.244 78 V C 1.926 178.256 176.094 0.393 0.000 1.042 78 V CA 1.881 64.432 62.300 0.419 0.000 1.006 78 V CB -0.785 31.349 31.823 0.518 0.000 0.641 78 V HN 0.375 nan 8.190 nan 0.000 0.446 79 F N 1.291 121.295 119.950 0.090 0.000 2.120 79 F HA -0.256 4.267 4.527 -0.008 0.000 0.300 79 F C 2.326 178.136 175.800 0.017 0.000 1.095 79 F CA 2.280 60.084 58.000 -0.327 0.000 1.249 79 F CB -0.191 38.500 39.000 -0.515 0.000 0.995 79 F HN 0.203 nan 8.300 nan 0.000 0.480 80 E N -1.467 118.822 120.200 0.147 0.000 2.418 80 E HA -0.207 4.138 4.350 -0.008 0.000 0.197 80 E C 1.951 178.540 176.600 -0.018 0.000 1.026 80 E CA 0.483 56.919 56.400 0.060 0.000 0.862 80 E CB -0.221 29.556 29.700 0.128 0.000 0.799 80 E HN 0.491 nan 8.360 nan 0.000 0.518 81 H N -0.881 118.143 119.070 -0.077 0.000 2.384 81 H HA -0.052 4.499 4.556 -0.009 0.000 0.300 81 H C 0.822 175.910 175.328 -0.401 0.000 1.057 81 H CA 1.220 57.124 56.048 -0.239 0.000 1.370 81 H CB 0.182 29.758 29.762 -0.310 0.000 1.417 81 H HN 0.250 nan 8.280 nan 0.000 0.527 82 Y N -0.032 120.362 120.300 0.158 0.000 2.490 82 Y HA 0.117 4.660 4.550 -0.010 0.000 0.281 82 Y C 0.521 176.295 175.900 -0.210 0.000 1.174 82 Y CA -0.440 57.674 58.100 0.023 0.000 1.295 82 Y CB 0.124 38.627 38.460 0.072 0.000 1.062 82 Y HN 0.013 nan 8.280 nan 0.000 0.522 83 I N 1.713 122.188 120.570 -0.159 0.000 2.634 83 I HA -0.049 4.116 4.170 -0.008 0.000 0.284 83 I C -0.167 175.869 176.117 -0.134 0.000 1.124 83 I CA -0.141 61.032 61.300 -0.210 0.000 1.417 83 I CB 0.193 38.054 38.000 -0.232 0.000 1.396 83 I HN 0.132 nan 8.210 nan 0.000 0.571 84 N N 5.234 123.863 118.700 -0.117 0.000 2.314 84 N HA 0.178 4.914 4.740 -0.008 0.000 0.294 84 N C -0.202 175.278 175.510 -0.049 0.000 1.029 84 N CA -0.577 52.427 53.050 -0.077 0.000 0.845 84 N CB 1.191 39.633 38.487 -0.075 0.000 1.321 84 N HN 0.456 nan 8.380 nan 0.000 0.481 85 N N 1.742 120.421 118.700 -0.036 0.000 2.698 85 N HA -0.279 4.456 4.740 -0.008 0.000 0.258 85 N C -0.204 175.304 175.510 -0.003 0.000 0.978 85 N CA 0.778 53.817 53.050 -0.018 0.000 0.777 85 N CB -1.111 37.368 38.487 -0.014 0.000 0.907 85 N HN 0.820 nan 8.380 nan 0.000 0.543 86 N N -1.633 117.066 118.700 -0.000 0.000 2.741 86 N HA -0.212 4.523 4.740 -0.008 0.000 0.251 86 N C -1.277 174.270 175.510 0.063 0.000 1.112 86 N CA 1.600 54.670 53.050 0.032 0.000 0.750 86 N CB -0.949 37.559 38.487 0.036 0.000 1.119 86 N HN 0.589 nan 8.380 nan 0.000 0.561 87 L N -0.878 120.366 121.223 0.035 0.000 2.393 87 L HA 0.511 4.846 4.340 -0.008 0.000 0.260 87 L C -0.515 176.379 176.870 0.040 0.000 1.002 87 L CA -0.888 53.996 54.840 0.074 0.000 0.818 87 L CB 1.415 43.502 42.059 0.047 0.000 1.369 87 L HN 0.021 nan 8.230 nan 0.000 0.412 88 F N 2.392 122.325 119.950 -0.028 0.000 2.434 88 F HA 0.234 4.757 4.527 -0.006 0.000 0.316 88 F C 0.298 176.108 175.800 0.017 0.000 1.222 88 F CA -1.014 56.927 58.000 -0.098 0.000 1.207 88 F CB -0.047 38.894 39.000 -0.098 0.000 1.466 88 F HN 0.508 nan 8.300 nan 0.000 0.545 89 D N 0.946 121.317 120.400 -0.047 0.000 2.425 89 D HA -0.006 4.629 4.640 -0.008 0.000 0.274 89 D C 1.627 177.907 176.300 -0.034 0.000 1.242 89 D CA -0.342 53.661 54.000 0.005 0.000 1.060 89 D CB 0.312 41.106 40.800 -0.010 0.000 1.112 89 D HN 0.286 nan 8.370 nan 0.000 0.561 90 I N -0.170 120.408 120.570 0.014 0.000 2.226 90 I HA -0.218 3.947 4.170 -0.008 0.000 0.245 90 I C 1.296 177.387 176.117 -0.043 0.000 1.100 90 I CA 1.617 62.926 61.300 0.015 0.000 1.374 90 I CB -0.425 37.591 38.000 0.027 0.000 1.057 90 I HN 0.228 nan 8.210 nan 0.000 0.413 91 D N -0.341 120.023 120.400 -0.059 0.000 2.310 91 D HA -0.110 4.525 4.640 -0.008 0.000 0.212 91 D C 2.281 178.517 176.300 -0.107 0.000 0.965 91 D CA 1.368 55.332 54.000 -0.061 0.000 0.879 91 D CB 0.062 40.834 40.800 -0.046 0.000 0.921 91 D HN 0.550 nan 8.370 nan 0.000 0.510 92 S N -0.046 115.508 115.700 -0.244 0.000 2.470 92 S HA -0.044 4.421 4.470 -0.008 0.000 0.222 92 S C 1.872 176.175 174.600 -0.494 0.000 1.024 92 S CA -0.155 57.793 58.200 -0.420 0.000 0.931 92 S CB -0.008 62.722 63.200 -0.782 0.000 0.791 92 S HN 0.136 nan 8.310 nan 0.000 0.513 93 L N 1.870 122.880 121.223 -0.355 0.000 2.109 93 L HA 0.241 4.576 4.340 -0.008 0.000 0.207 93 L C 2.299 179.210 176.870 0.069 0.000 1.086 93 L CA 1.239 56.053 54.840 -0.044 0.000 0.760 93 L CB -0.764 41.353 42.059 0.096 0.000 0.910 93 L HN 0.196 nan 8.230 nan 0.000 0.437 94 V N 0.046 119.968 119.914 0.014 0.000 2.295 94 V HA -0.291 3.824 4.120 -0.008 0.000 0.246 94 V C 2.657 178.787 176.094 0.060 0.000 1.049 94 V CA 2.137 64.463 62.300 0.042 0.000 1.024 94 V CB -0.552 31.283 31.823 0.020 0.000 0.648 94 V HN 0.498 nan 8.190 nan 0.000 0.447 95 K N -1.219 119.217 120.400 0.060 0.000 2.283 95 K HA -0.165 4.150 4.320 -0.008 0.000 0.202 95 K C 1.938 178.577 176.600 0.064 0.000 1.048 95 K CA 1.324 57.685 56.287 0.124 0.000 0.948 95 K CB -0.121 32.510 32.500 0.220 0.000 0.742 95 K HN 0.473 nan 8.250 nan 0.000 0.458 96 F N 1.185 120.980 119.950 -0.259 0.000 2.179 96 F HA -0.002 4.520 4.527 -0.008 0.000 0.292 96 F C 1.625 177.324 175.800 -0.168 0.000 1.089 96 F CA 0.902 58.591 58.000 -0.518 0.000 1.295 96 F CB -0.019 38.798 39.000 -0.305 0.000 1.041 96 F HN -0.050 nan 8.300 nan 0.000 0.487 97 I N -1.482 119.161 120.570 0.122 0.000 2.546 97 I HA -0.120 4.045 4.170 -0.008 0.000 0.255 97 I C 1.694 177.843 176.117 0.053 0.000 1.163 97 I CA 1.372 62.714 61.300 0.071 0.000 1.457 97 I CB -0.857 37.243 38.000 0.167 0.000 1.092 97 I HN 0.160 nan 8.210 nan 0.000 0.434 98 E N 1.268 121.492 120.200 0.040 0.000 2.152 98 E HA -0.219 4.126 4.350 -0.008 0.000 0.192 98 E C 1.919 178.522 176.600 0.004 0.000 0.983 98 E CA 1.129 57.555 56.400 0.044 0.000 0.818 98 E CB -0.033 29.694 29.700 0.046 0.000 0.758 98 E HN 0.494 nan 8.360 nan 0.000 0.467 99 E N 1.065 121.227 120.200 -0.063 0.000 2.152 99 E HA -0.089 4.256 4.350 -0.008 0.000 0.192 99 E C 1.796 178.336 176.600 -0.099 0.000 0.983 99 E CA 0.625 56.980 56.400 -0.075 0.000 0.818 99 E CB -0.030 29.608 29.700 -0.102 0.000 0.758 99 E HN 0.194 nan 8.360 nan 0.000 0.467 100 L N -1.411 119.727 121.223 -0.141 0.000 2.465 100 L HA 0.169 4.505 4.340 -0.008 0.000 0.224 100 L C 1.427 178.397 176.870 0.166 0.000 1.145 100 L CA 0.620 55.433 54.840 -0.044 0.000 0.834 100 L CB -0.075 41.921 42.059 -0.104 0.000 0.944 100 L HN 0.391 nan 8.230 nan 0.000 0.451 101 G N -2.185 106.695 108.800 0.133 0.000 2.154 101 G HA2 -0.229 3.727 3.960 -0.008 0.000 0.186 101 G HA3 -0.229 3.727 3.960 -0.008 0.000 0.186 101 G C -0.171 174.640 174.900 -0.148 0.000 1.000 101 G CA -0.568 44.535 45.100 0.006 0.000 0.664 101 G HN 0.164 nan 8.290 nan 0.000 0.513 102 Y N -0.054 120.245 120.300 -0.001 0.000 2.833 102 Y HA 0.776 5.320 4.550 -0.009 0.000 0.323 102 Y C 0.567 176.479 175.900 0.019 0.000 1.220 102 Y CA -1.438 56.674 58.100 0.021 0.000 1.174 102 Y CB 0.878 39.363 38.460 0.042 0.000 1.404 102 Y HN 0.049 nan 8.280 nan 0.000 0.607 103 N N 0.054 118.880 118.700 0.209 0.000 2.321 103 N HA 0.192 4.927 4.740 -0.008 0.000 0.290 103 N C 0.264 175.843 175.510 0.115 0.000 1.212 103 N CA -0.515 52.602 53.050 0.112 0.000 0.767 103 N CB 2.205 40.728 38.487 0.060 0.000 1.494 103 N HN 0.555 nan 8.380 nan 0.000 0.479 104 L N 1.776 123.042 121.223 0.072 0.000 2.131 104 L HA -0.031 4.304 4.340 -0.008 0.000 0.210 104 L C 1.293 178.199 176.870 0.061 0.000 1.092 104 L CA 2.033 56.909 54.840 0.060 0.000 0.759 104 L CB -0.223 41.856 42.059 0.034 0.000 0.903 104 L HN 0.554 nan 8.230 nan 0.000 0.435 105 E N -0.221 119.994 120.200 0.025 0.000 2.427 105 E HA -0.034 4.312 4.350 -0.008 0.000 0.196 105 E C 0.157 176.753 176.600 -0.008 0.000 1.028 105 E CA 0.196 56.573 56.400 -0.039 0.000 0.864 105 E CB -0.252 29.373 29.700 -0.125 0.000 0.813 105 E HN 0.504 nan 8.360 nan 0.000 0.514 106 D N -0.075 120.369 120.400 0.073 0.000 2.362 106 D HA 0.006 4.641 4.640 -0.008 0.000 0.242 106 D C 1.308 177.681 176.300 0.123 0.000 1.132 106 D CA -0.009 54.059 54.000 0.112 0.000 0.907 106 D CB 0.947 41.877 40.800 0.216 0.000 1.195 106 D HN 0.009 nan 8.370 nan 0.000 0.429 107 L N 1.057 122.321 121.223 0.068 0.000 2.275 107 L HA -0.146 4.189 4.340 -0.008 0.000 0.215 107 L C 2.254 179.163 176.870 0.066 0.000 1.119 107 L CA 0.756 55.586 54.840 -0.017 0.000 0.790 107 L CB -0.346 41.602 42.059 -0.186 0.000 0.919 107 L HN 0.395 nan 8.230 nan 0.000 0.443 108 A N -0.090 122.808 122.820 0.129 0.000 1.930 108 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 108 A C 2.350 179.941 177.584 0.013 0.000 1.175 108 A CA 2.007 54.086 52.037 0.069 0.000 0.627 108 A CB -0.662 18.320 19.000 -0.030 0.000 0.815 108 A HN 0.349 nan 8.150 nan 0.000 0.443 109 T N 0.581 115.162 114.554 0.046 0.000 2.867 109 T HA -0.038 4.307 4.350 -0.008 0.000 0.268 109 T C 1.765 176.498 174.700 0.054 0.000 1.057 109 T CA 1.206 63.332 62.100 0.043 0.000 1.136 109 T CB -0.329 68.580 68.868 0.069 0.000 0.874 109 T HN 0.368 nan 8.240 nan 0.000 0.466 110 L N 0.445 121.714 121.223 0.078 0.000 2.046 110 L HA -0.127 4.208 4.340 -0.008 0.000 0.208 110 L C 2.863 179.796 176.870 0.106 0.000 1.077 110 L CA 1.039 55.944 54.840 0.109 0.000 0.747 110 L CB -0.766 41.338 42.059 0.076 0.000 0.896 110 L HN 0.377 nan 8.230 nan 0.000 0.432 111 C N -0.488 118.865 119.300 0.088 0.000 2.429 111 C HA -0.169 4.286 4.460 -0.008 0.000 0.277 111 C C 2.730 177.797 174.990 0.128 0.000 1.262 111 C CA 0.506 59.608 59.018 0.140 0.000 1.733 111 C CB -0.735 27.141 27.740 0.228 0.000 2.010 111 C HN 0.469 nan 8.230 nan 0.000 0.483 112 L N 1.854 123.125 121.223 0.081 0.000 2.027 112 L HA 0.013 4.348 4.340 -0.008 0.000 0.206 112 L C 2.603 179.498 176.870 0.042 0.000 1.074 112 L CA 2.332 57.213 54.840 0.067 0.000 0.745 112 L CB -0.993 41.124 42.059 0.097 0.000 0.898 112 L HN 0.248 nan 8.230 nan 0.000 0.433 113 A N -1.058 121.778 122.820 0.028 0.000 1.883 113 A HA -0.349 3.966 4.320 -0.008 0.000 0.217 113 A C 2.323 179.997 177.584 0.150 0.000 1.186 113 A CA 2.056 54.103 52.037 0.016 0.000 0.624 113 A CB -1.233 17.767 19.000 -0.001 0.000 0.822 113 A HN 0.755 nan 8.150 nan 0.000 0.444 114 H N -0.849 118.149 119.070 -0.120 0.000 2.387 114 H HA -0.086 4.464 4.556 -0.009 0.000 0.299 114 H C 1.769 176.963 175.328 -0.225 0.000 1.090 114 H CA 1.776 57.517 56.048 -0.510 0.000 1.332 114 H CB -0.205 29.072 29.762 -0.809 0.000 1.386 114 H HN 0.335 nan 8.280 nan 0.000 0.516 115 L N -0.007 121.141 121.223 -0.125 0.000 2.027 115 L HA -0.061 4.274 4.340 -0.008 0.000 0.206 115 L C 1.885 178.612 176.870 -0.238 0.000 1.074 115 L CA 1.537 56.270 54.840 -0.178 0.000 0.745 115 L CB -0.491 41.493 42.059 -0.124 0.000 0.898 115 L HN 0.372 nan 8.230 nan 0.000 0.433 116 L N 0.130 121.252 121.223 -0.169 0.000 2.551 116 L HA 0.141 4.476 4.340 -0.008 0.000 0.228 116 L C 1.238 178.054 176.870 -0.091 0.000 1.153 116 L CA 0.625 55.368 54.840 -0.162 0.000 0.851 116 L CB -0.843 41.212 42.059 -0.007 0.000 0.959 116 L HN 0.568 nan 8.230 nan 0.000 0.451 117 G N -1.151 107.604 108.800 -0.074 0.000 2.256 117 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.272 117 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.272 117 G C -0.083 174.857 174.900 0.067 0.000 1.076 117 G CA -0.454 44.608 45.100 -0.064 0.000 0.882 117 G HN 0.146 nan 8.290 nan 0.000 0.497 118 Y N -0.550 119.789 120.300 0.066 0.000 2.330 118 Y HA 0.413 4.956 4.550 -0.012 0.000 0.341 118 Y C 1.831 177.811 175.900 0.133 0.000 1.278 118 Y CA 0.529 58.691 58.100 0.103 0.000 1.453 118 Y CB 0.748 39.288 38.460 0.134 0.000 1.342 118 Y HN 0.161 nan 8.280 nan 0.000 0.590 119 K N 0.214 120.731 120.400 0.194 0.000 2.380 119 K HA 0.125 4.440 4.320 -0.008 0.000 0.200 119 K C -0.604 176.013 176.600 0.028 0.000 1.201 119 K CA 0.256 56.594 56.287 0.086 0.000 0.916 119 K CB 0.593 33.111 32.500 0.029 0.000 1.187 119 K HN 0.514 nan 8.250 nan 0.000 0.498 120 K N 0.309 120.757 120.400 0.080 0.000 2.553 120 K HA 0.182 4.497 4.320 -0.008 0.000 0.250 120 K C 0.228 176.910 176.600 0.137 0.000 0.953 120 K CA -0.573 55.731 56.287 0.027 0.000 0.800 120 K CB 1.752 34.236 32.500 -0.027 0.000 1.243 120 K HN -0.212 nan 8.250 nan 0.000 0.435 121 L N 2.205 123.472 121.223 0.073 0.000 2.082 121 L HA -0.284 4.051 4.340 -0.008 0.000 0.223 121 L C 1.358 178.314 176.870 0.144 0.000 1.086 121 L CA 2.208 57.093 54.840 0.074 0.000 0.793 121 L CB -0.401 41.641 42.059 -0.029 0.000 0.896 121 L HN 0.926 nan 8.230 nan 0.000 0.441 122 E N -1.177 119.079 120.200 0.094 0.000 2.435 122 E HA -0.019 4.326 4.350 -0.008 0.000 0.195 122 E C 0.669 177.339 176.600 0.117 0.000 1.029 122 E CA 0.039 56.491 56.400 0.088 0.000 0.865 122 E CB -0.132 29.588 29.700 0.032 0.000 0.833 122 E HN 0.480 nan 8.360 nan 0.000 0.510 123 E N 1.974 122.253 120.200 0.132 0.000 2.366 123 E HA 0.044 4.389 4.350 -0.008 0.000 0.266 123 E C -2.248 174.409 176.600 0.095 0.000 1.015 123 E CA -2.147 54.305 56.400 0.087 0.000 0.906 123 E CB 0.472 30.202 29.700 0.051 0.000 0.979 123 E HN -0.093 nan 8.360 nan 0.000 0.443 124 P HA -0.129 nan 4.420 nan 0.000 0.266 124 P C -1.052 176.258 177.300 0.016 0.000 1.186 124 P CA 0.135 63.288 63.100 0.087 0.000 0.767 124 P CB 0.373 32.114 31.700 0.069 0.000 0.820 125 L N 3.583 124.882 121.223 0.126 0.000 2.272 125 L HA 0.301 4.636 4.340 -0.008 0.000 0.289 125 L C 0.020 176.933 176.870 0.072 0.000 1.032 125 L CA -0.305 54.524 54.840 -0.019 0.000 0.810 125 L CB 0.600 42.683 42.059 0.040 0.000 1.205 125 L HN 0.186 nan 8.230 nan 0.000 0.422 126 K N 4.400 124.773 120.400 -0.046 0.000 2.350 126 K HA 0.141 4.456 4.320 -0.008 0.000 0.279 126 K C 0.941 177.424 176.600 -0.195 0.000 1.027 126 K CA -0.192 56.058 56.287 -0.062 0.000 0.969 126 K CB 1.053 33.502 32.500 -0.085 0.000 0.954 126 K HN 0.603 nan 8.250 nan 0.000 0.474 127 R N 3.085 123.355 120.500 -0.383 0.000 2.143 127 R HA -0.273 4.062 4.340 -0.008 0.000 0.239 127 R C 1.149 177.182 176.300 -0.444 0.000 1.126 127 R CA 2.378 57.936 56.100 -0.904 0.000 0.927 127 R CB -0.078 29.767 30.300 -0.759 0.000 0.860 127 R HN 0.714 nan 8.270 nan 0.000 0.433 128 E N -0.019 120.026 120.200 -0.260 0.000 2.233 128 E HA -0.235 4.110 4.350 -0.008 0.000 0.199 128 E C 1.570 178.094 176.600 -0.126 0.000 1.004 128 E CA 1.433 57.740 56.400 -0.154 0.000 0.819 128 E CB -0.179 29.455 29.700 -0.110 0.000 0.738 128 E HN 0.557 nan 8.360 nan 0.000 0.478 129 D N 0.122 120.437 120.400 -0.141 0.000 2.120 129 D HA -0.082 4.553 4.640 -0.008 0.000 0.202 129 D C 1.703 177.921 176.300 -0.136 0.000 0.972 129 D CA 0.574 54.493 54.000 -0.134 0.000 0.837 129 D CB -0.313 40.397 40.800 -0.149 0.000 0.989 129 D HN 0.106 nan 8.370 nan 0.000 0.469 130 F N 1.881 121.652 119.950 -0.299 0.000 2.051 130 F HA -0.126 4.397 4.527 -0.007 0.000 0.296 130 F C 2.262 178.000 175.800 -0.105 0.000 1.122 130 F CA 1.217 59.056 58.000 -0.268 0.000 1.201 130 F CB -0.391 38.462 39.000 -0.244 0.000 0.978 130 F HN -0.172 nan 8.300 nan 0.000 0.472 131 L N -0.674 120.632 121.223 0.138 0.000 2.129 131 L HA -0.258 4.077 4.340 -0.008 0.000 0.212 131 L C 2.660 179.557 176.870 0.044 0.000 1.087 131 L CA 1.466 56.367 54.840 0.101 0.000 0.757 131 L CB -1.044 41.029 42.059 0.024 0.000 0.896 131 L HN 0.239 nan 8.230 nan 0.000 0.434 132 S N -0.718 114.971 115.700 -0.018 0.000 2.357 132 S HA -0.136 4.329 4.470 -0.008 0.000 0.221 132 S C 2.094 176.682 174.600 -0.021 0.000 1.031 132 S CA 1.687 59.893 58.200 0.009 0.000 0.982 132 S CB -0.164 63.012 63.200 -0.039 0.000 0.853 132 S HN 0.624 nan 8.310 nan 0.000 0.458 133 T N -1.519 112.929 114.554 -0.177 0.000 2.770 133 T HA -0.078 4.268 4.350 -0.008 0.000 0.263 133 T C 1.598 176.188 174.700 -0.183 0.000 1.039 133 T CA 0.934 62.875 62.100 -0.265 0.000 1.142 133 T CB -0.970 67.601 68.868 -0.495 0.000 0.868 133 T HN 0.617 nan 8.240 nan 0.000 0.435 134 W N 0.290 121.482 121.300 -0.180 0.000 2.342 134 W HA 0.010 4.664 4.660 -0.009 0.000 0.297 134 W C 2.092 178.624 176.519 0.021 0.000 1.213 134 W CA -0.072 57.181 57.345 -0.153 0.000 1.251 134 W CB -0.369 28.888 29.460 -0.337 0.000 1.136 134 W HN 0.165 nan 8.180 nan 0.000 0.526 135 F N 0.249 120.269 119.950 0.117 0.000 2.293 135 F HA -0.103 4.419 4.527 -0.008 0.000 0.297 135 F C 2.355 178.180 175.800 0.041 0.000 1.089 135 F CA 1.390 59.431 58.000 0.069 0.000 1.377 135 F CB -0.768 38.255 39.000 0.039 0.000 1.051 135 F HN -0.198 nan 8.300 nan 0.000 0.511 136 M N -0.227 119.371 119.600 -0.003 0.000 2.149 136 M HA -0.238 4.237 4.480 -0.008 0.000 0.261 136 M C 2.029 178.259 176.300 -0.116 0.000 1.064 136 M CA 1.674 56.891 55.300 -0.138 0.000 1.102 136 M CB -0.201 32.347 32.600 -0.087 0.000 1.369 136 M HN 0.120 nan 8.290 nan 0.000 0.408 137 Q N -0.121 119.673 119.800 -0.010 0.000 2.020 137 Q HA 0.059 4.395 4.340 -0.008 0.000 0.198 137 Q C 1.315 177.321 176.000 0.009 0.000 0.974 137 Q CA 1.654 57.473 55.803 0.026 0.000 0.829 137 Q CB -0.195 28.622 28.738 0.132 0.000 0.894 137 Q HN 0.752 nan 8.270 nan 0.000 0.433 138 G N -0.254 108.574 108.800 0.046 0.000 2.330 138 G HA2 -0.115 3.840 3.960 -0.008 0.000 0.125 138 G HA3 -0.115 3.840 3.960 -0.008 0.000 0.125 138 G C -0.349 174.599 174.900 0.080 0.000 1.060 138 G CA -0.337 44.784 45.100 0.035 0.000 0.743 138 G HN 0.237 nan 8.290 nan 0.000 0.480 139 C N 0.449 119.824 119.300 0.124 0.000 2.529 139 C HA 0.876 5.331 4.460 -0.008 0.000 0.329 139 C C 1.363 176.388 174.990 0.058 0.000 1.194 139 C CA 0.350 59.400 59.018 0.053 0.000 1.779 139 C CB 1.825 29.555 27.740 -0.018 0.000 2.322 139 C HN 0.830 nan 8.230 nan 0.000 0.500 140 S N -1.179 114.524 115.700 0.005 0.000 2.615 140 S HA 0.116 4.581 4.470 -0.008 0.000 0.277 140 S C 0.207 174.801 174.600 -0.010 0.000 1.068 140 S CA -0.157 58.059 58.200 0.025 0.000 1.315 140 S CB -0.032 63.205 63.200 0.061 0.000 1.193 140 S HN 0.833 nan 8.310 nan 0.000 0.656 141 T N 0.188 114.713 114.554 -0.049 0.000 2.927 141 T HA 0.692 5.037 4.350 -0.008 0.000 0.286 141 T C 1.126 175.760 174.700 -0.110 0.000 1.040 141 T CA -0.883 61.189 62.100 -0.047 0.000 1.010 141 T CB 0.906 69.756 68.868 -0.030 0.000 1.177 141 T HN -0.018 nan 8.240 nan 0.000 0.546 142 I N 0.356 120.877 120.570 -0.082 0.000 2.286 142 I HA -0.130 4.036 4.170 -0.008 0.000 0.245 142 I C 2.666 178.699 176.117 -0.141 0.000 1.104 142 I CA 0.853 62.070 61.300 -0.138 0.000 1.397 142 I CB -0.467 37.470 38.000 -0.104 0.000 1.072 142 I HN 0.638 nan 8.210 nan 0.000 0.417 143 S N 0.729 116.379 115.700 -0.082 0.000 2.420 143 S HA -0.212 4.253 4.470 -0.008 0.000 0.237 143 S C 1.449 176.012 174.600 -0.062 0.000 1.023 143 S CA 1.507 59.672 58.200 -0.058 0.000 0.991 143 S CB -0.357 62.824 63.200 -0.031 0.000 0.792 143 S HN 0.452 nan 8.310 nan 0.000 0.488 144 D N 1.001 121.350 120.400 -0.085 0.000 2.162 144 D HA 0.087 4.722 4.640 -0.008 0.000 0.203 144 D C 1.874 178.108 176.300 -0.111 0.000 0.967 144 D CA 0.775 54.730 54.000 -0.075 0.000 0.840 144 D CB -0.263 40.496 40.800 -0.069 0.000 0.972 144 D HN 0.376 nan 8.370 nan 0.000 0.482 145 M N 0.290 119.740 119.600 -0.250 0.000 2.099 145 M HA -0.152 4.323 4.480 -0.008 0.000 0.262 145 M C 2.319 178.549 176.300 -0.117 0.000 1.067 145 M CA 1.265 56.339 55.300 -0.376 0.000 1.124 145 M CB -0.231 31.941 32.600 -0.714 0.000 1.353 145 M HN -0.058 nan 8.290 nan 0.000 0.410 146 Q N 0.479 120.212 119.800 -0.113 0.000 2.135 146 Q HA -0.249 4.086 4.340 -0.008 0.000 0.204 146 Q C 1.897 177.913 176.000 0.026 0.000 0.981 146 Q CA 1.710 57.497 55.803 -0.027 0.000 0.856 146 Q CB -0.031 28.693 28.738 -0.023 0.000 0.902 146 Q HN 0.532 nan 8.270 nan 0.000 0.425 147 E N -0.526 119.680 120.200 0.010 0.000 2.077 147 E HA -0.207 4.138 4.350 -0.008 0.000 0.193 147 E C 2.133 178.762 176.600 0.049 0.000 0.989 147 E CA 1.153 57.571 56.400 0.030 0.000 0.800 147 E CB -0.183 29.525 29.700 0.013 0.000 0.746 147 E HN 0.464 nan 8.360 nan 0.000 0.452 148 C N 0.363 119.701 119.300 0.065 0.000 2.436 148 C HA -0.122 4.333 4.460 -0.008 0.000 0.277 148 C C 2.568 177.618 174.990 0.101 0.000 1.241 148 C CA 0.770 59.853 59.018 0.109 0.000 1.721 148 C CB -1.045 26.828 27.740 0.222 0.000 2.043 148 C HN 0.487 nan 8.230 nan 0.000 0.472 149 I N 0.999 121.629 120.570 0.100 0.000 2.163 149 I HA -0.201 3.964 4.170 -0.008 0.000 0.243 149 I C 2.753 178.893 176.117 0.039 0.000 1.085 149 I CA 1.947 63.269 61.300 0.037 0.000 1.347 149 I CB -0.721 37.226 38.000 -0.089 0.000 1.044 149 I HN 0.422 nan 8.210 nan 0.000 0.408 150 K N 0.815 121.261 120.400 0.077 0.000 2.160 150 K HA -0.205 4.110 4.320 -0.008 0.000 0.206 150 K C 1.910 178.569 176.600 0.098 0.000 1.047 150 K CA 2.021 58.388 56.287 0.133 0.000 0.930 150 K CB -0.170 32.407 32.500 0.129 0.000 0.720 150 K HN 0.309 nan 8.250 nan 0.000 0.450 151 T N 1.894 116.486 114.554 0.064 0.000 2.812 151 T HA -0.035 4.310 4.350 -0.008 0.000 0.264 151 T C 1.930 176.642 174.700 0.020 0.000 1.042 151 T CA 0.970 63.091 62.100 0.035 0.000 1.140 151 T CB -0.037 68.840 68.868 0.015 0.000 0.870 151 T HN 0.156 nan 8.240 nan 0.000 0.445 152 L N 1.012 122.252 121.223 0.028 0.000 2.017 152 L HA -0.105 4.230 4.340 -0.008 0.000 0.208 152 L C 2.633 179.594 176.870 0.152 0.000 1.073 152 L CA 1.385 56.234 54.840 0.016 0.000 0.745 152 L CB -0.575 41.541 42.059 0.095 0.000 0.894 152 L HN 0.193 nan 8.230 nan 0.000 0.432 153 D N -0.122 120.392 120.400 0.190 0.000 2.182 153 D HA -0.151 4.484 4.640 -0.008 0.000 0.201 153 D C 2.081 178.593 176.300 0.353 0.000 0.986 153 D CA 0.986 55.161 54.000 0.292 0.000 0.847 153 D CB 0.160 41.144 40.800 0.306 0.000 0.942 153 D HN 0.043 nan 8.370 nan 0.000 0.467 154 V N 0.188 120.238 119.914 0.226 0.000 2.453 154 V HA -0.131 3.984 4.120 -0.008 0.000 0.247 154 V C 2.498 178.703 176.094 0.184 0.000 1.048 154 V CA 1.421 63.829 62.300 0.180 0.000 1.049 154 V CB -0.424 31.443 31.823 0.073 0.000 0.672 154 V HN 0.194 nan 8.190 nan 0.000 0.457 155 K N -0.195 120.272 120.400 0.113 0.000 2.147 155 K HA -0.194 4.121 4.320 -0.008 0.000 0.205 155 K C 2.045 178.820 176.600 0.292 0.000 1.049 155 K CA 1.279 57.605 56.287 0.065 0.000 0.936 155 K CB -0.178 32.172 32.500 -0.249 0.000 0.722 155 K HN 0.312 nan 8.250 nan 0.000 0.446 156 L N 0.515 122.009 121.223 0.451 0.000 2.265 156 L HA -0.132 4.203 4.340 -0.008 0.000 0.215 156 L C 1.317 178.478 176.870 0.486 0.000 1.117 156 L CA 1.835 57.036 54.840 0.601 0.000 0.782 156 L CB -0.263 42.114 42.059 0.530 0.000 0.914 156 L HN 0.254 nan 8.230 nan 0.000 0.441 157 H N -1.876 117.325 119.070 0.218 0.000 2.582 157 H HA 0.139 4.690 4.556 -0.008 0.000 0.269 157 H C 1.666 176.982 175.328 -0.019 0.000 0.962 157 H CA 0.953 56.954 56.048 -0.079 0.000 1.230 157 H CB 0.489 30.080 29.762 -0.286 0.000 1.445 157 H HN 0.409 nan 8.280 nan 0.000 0.528 158 E N -0.349 119.959 120.200 0.179 0.000 2.372 158 E HA -0.000 4.345 4.350 -0.008 0.000 0.201 158 E C -0.122 176.550 176.600 0.120 0.000 0.938 158 E CA 0.119 56.583 56.400 0.107 0.000 0.944 158 E CB 0.754 30.495 29.700 0.070 0.000 0.937 158 E HN 0.147 nan 8.360 nan 0.000 0.495 159 D N 1.016 121.523 120.400 0.179 0.000 2.412 159 D HA 0.052 4.688 4.640 -0.008 0.000 0.224 159 D C 0.484 176.947 176.300 0.272 0.000 1.093 159 D CA -0.323 53.793 54.000 0.194 0.000 0.850 159 D CB 1.416 42.328 40.800 0.186 0.000 1.046 159 D HN -0.083 nan 8.370 nan 0.000 0.507 160 L N 3.748 125.094 121.223 0.206 0.000 2.191 160 L HA -0.126 4.209 4.340 -0.008 0.000 0.212 160 L C 1.743 178.778 176.870 0.276 0.000 1.103 160 L CA 1.679 56.657 54.840 0.231 0.000 0.769 160 L CB -0.218 41.923 42.059 0.137 0.000 0.908 160 L HN 0.478 nan 8.230 nan 0.000 0.438 161 Q N -1.396 118.543 119.800 0.232 0.000 2.020 161 Q HA -0.226 4.109 4.340 -0.008 0.000 0.198 161 Q C 2.200 178.347 176.000 0.244 0.000 0.974 161 Q CA 1.946 57.873 55.803 0.206 0.000 0.829 161 Q CB -0.742 28.098 28.738 0.171 0.000 0.894 161 Q HN 0.610 nan 8.270 nan 0.000 0.433 162 Y N 0.665 121.055 120.300 0.150 0.000 2.181 162 Y HA -0.244 4.302 4.550 -0.008 0.000 0.288 162 Y C 2.135 178.137 175.900 0.170 0.000 1.146 162 Y CA 1.206 59.380 58.100 0.123 0.000 1.164 162 Y CB -0.517 38.017 38.460 0.124 0.000 0.982 162 Y HN 0.081 nan 8.280 nan 0.000 0.515 163 F N 0.409 120.472 119.950 0.189 0.000 2.095 163 F HA -0.271 4.252 4.527 -0.007 0.000 0.298 163 F C 2.267 178.143 175.800 0.127 0.000 1.104 163 F CA 2.529 60.633 58.000 0.173 0.000 1.232 163 F CB -0.854 38.284 39.000 0.229 0.000 0.987 163 F HN -0.032 nan 8.300 nan 0.000 0.475 164 T N 0.096 114.763 114.554 0.187 0.000 2.674 164 T HA -0.279 4.066 4.350 -0.008 0.000 0.265 164 T C 1.908 176.617 174.700 0.016 0.000 1.039 164 T CA 1.602 63.757 62.100 0.091 0.000 1.150 164 T CB -0.530 68.436 68.868 0.162 0.000 0.864 164 T HN 0.462 nan 8.240 nan 0.000 0.427 165 Q N 0.154 119.948 119.800 -0.012 0.000 2.112 165 Q HA -0.150 4.185 4.340 -0.008 0.000 0.206 165 Q C 2.112 178.002 176.000 -0.183 0.000 0.987 165 Q CA 1.455 57.214 55.803 -0.073 0.000 0.858 165 Q CB -0.157 28.527 28.738 -0.090 0.000 0.905 165 Q HN 0.374 nan 8.270 nan 0.000 0.420 166 I N 0.085 120.447 120.570 -0.346 0.000 2.500 166 I HA -0.191 3.975 4.170 -0.008 0.000 0.252 166 I C 2.096 178.215 176.117 0.002 0.000 1.142 166 I CA 0.905 62.032 61.300 -0.288 0.000 1.451 166 I CB -1.234 36.493 38.000 -0.456 0.000 1.093 166 I HN 0.340 nan 8.210 nan 0.000 0.430 167 Y N 2.471 122.621 120.300 -0.250 0.000 2.128 167 Y HA -0.263 4.283 4.550 -0.006 0.000 0.284 167 Y C 2.260 178.162 175.900 0.003 0.000 1.154 167 Y CA 2.152 59.963 58.100 -0.482 0.000 1.149 167 Y CB -0.541 37.413 38.460 -0.843 0.000 0.976 167 Y HN 0.260 nan 8.280 nan 0.000 0.505 168 N N -1.597 117.158 118.700 0.092 0.000 2.188 168 N HA -0.225 4.510 4.740 -0.008 0.000 0.184 168 N C 1.588 177.161 175.510 0.105 0.000 1.018 168 N CA 1.019 54.168 53.050 0.165 0.000 0.858 168 N CB -0.472 38.118 38.487 0.171 0.000 0.989 168 N HN 0.435 nan 8.380 nan 0.000 0.426 169 Y N 1.746 122.028 120.300 -0.029 0.000 2.352 169 Y HA -0.061 4.485 4.550 -0.007 0.000 0.292 169 Y C 2.204 178.056 175.900 -0.080 0.000 1.136 169 Y CA 0.887 58.971 58.100 -0.026 0.000 1.227 169 Y CB -0.215 38.223 38.460 -0.036 0.000 0.991 169 Y HN 0.024 nan 8.280 nan 0.000 0.545 170 A N 0.259 122.999 122.820 -0.134 0.000 1.902 170 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 170 A C 2.126 179.353 177.584 -0.594 0.000 1.181 170 A CA 1.556 53.394 52.037 -0.332 0.000 0.623 170 A CB -1.527 17.368 19.000 -0.174 0.000 0.818 170 A HN 0.611 nan 8.150 nan 0.000 0.443 171 F N 1.833 121.297 119.950 -0.810 0.000 2.043 171 F HA -0.332 4.192 4.527 -0.005 0.000 0.297 171 F C 1.984 177.401 175.800 -0.638 0.000 1.118 171 F CA 2.616 60.006 58.000 -1.016 0.000 1.202 171 F CB -0.632 37.713 39.000 -1.091 0.000 0.965 171 F HN 0.357 nan 8.300 nan 0.000 0.482 172 N N 0.175 118.649 118.700 -0.376 0.000 2.149 172 N HA -0.212 4.524 4.740 -0.008 0.000 0.188 172 N C 1.636 176.884 175.510 -0.437 0.000 1.019 172 N CA 1.418 54.258 53.050 -0.351 0.000 0.857 172 N CB -0.553 37.801 38.487 -0.222 0.000 0.997 172 N HN 0.253 nan 8.380 nan 0.000 0.426 173 L N 1.370 122.280 121.223 -0.521 0.000 1.976 173 L HA -0.019 4.316 4.340 -0.008 0.000 0.209 173 L C 1.928 178.566 176.870 -0.387 0.000 1.071 173 L CA 1.302 55.892 54.840 -0.417 0.000 0.746 173 L CB -0.837 40.953 42.059 -0.448 0.000 0.890 173 L HN 0.336 nan 8.230 nan 0.000 0.432 174 I N -2.317 117.942 120.570 -0.519 0.000 2.286 174 I HA -0.149 4.016 4.170 -0.008 0.000 0.248 174 I C 1.190 177.012 176.117 -0.491 0.000 1.115 174 I CA 0.340 61.355 61.300 -0.474 0.000 1.392 174 I CB -0.664 36.967 38.000 -0.616 0.000 1.065 174 I HN 0.144 nan 8.210 nan 0.000 0.418 175 L N 3.078 123.895 121.223 -0.675 0.000 2.513 175 L HA 0.124 4.459 4.340 -0.008 0.000 0.272 175 L C -0.106 176.566 176.870 -0.329 0.000 1.187 175 L CA 0.523 55.002 54.840 -0.601 0.000 0.895 175 L CB -0.177 41.428 42.059 -0.757 0.000 1.147 175 L HN 0.152 nan 8.230 nan 0.000 0.483 176 D N 7.259 127.507 120.400 -0.254 0.000 2.383 176 D HA 0.165 4.800 4.640 -0.008 0.000 0.252 176 D C -1.678 174.551 176.300 -0.119 0.000 1.166 176 D CA -1.913 51.992 54.000 -0.157 0.000 0.879 176 D CB 1.430 42.154 40.800 -0.126 0.000 1.164 176 D HN 0.431 nan 8.370 nan 0.000 0.462 177 P HA -0.075 nan 4.420 nan 0.000 0.226 177 P C 0.175 177.446 177.300 -0.048 0.000 1.153 177 P CA 0.485 63.546 63.100 -0.064 0.000 0.777 177 P CB 0.396 32.065 31.700 -0.052 0.000 0.794 178 N N 0.520 119.189 118.700 -0.051 0.000 2.389 178 N HA 0.137 4.872 4.740 -0.008 0.000 0.237 178 N C 0.255 175.741 175.510 -0.039 0.000 1.148 178 N CA 0.224 53.251 53.050 -0.039 0.000 0.854 178 N CB 0.090 38.555 38.487 -0.038 0.000 1.115 178 N HN 0.227 nan 8.380 nan 0.000 0.492 179 R N -1.070 119.404 120.500 -0.043 0.000 2.774 179 R HA 0.198 4.533 4.340 -0.008 0.000 0.279 179 R C -0.087 176.200 176.300 -0.021 0.000 1.022 179 R CA -0.635 55.445 56.100 -0.034 0.000 0.855 179 R CB 0.903 31.172 30.300 -0.051 0.000 1.279 179 R HN -0.237 nan 8.270 nan 0.000 0.485 180 K N 0.211 120.616 120.400 0.008 0.000 2.380 180 K HA 0.231 4.546 4.320 -0.008 0.000 0.198 180 K C -0.640 176.031 176.600 0.118 0.000 1.070 180 K CA 0.693 57.009 56.287 0.050 0.000 1.040 180 K CB 0.560 33.086 32.500 0.043 0.000 0.903 180 K HN 0.416 nan 8.250 nan 0.000 0.549 181 D N -0.128 120.324 120.400 0.086 0.000 2.533 181 D HA 0.369 5.004 4.640 -0.008 0.000 0.247 181 D C 0.140 176.440 176.300 -0.001 0.000 1.056 181 D CA -0.591 53.501 54.000 0.154 0.000 1.054 181 D CB 1.812 42.679 40.800 0.111 0.000 1.400 181 D HN -0.034 nan 8.370 nan 0.000 0.533 182 I N -2.473 118.085 120.570 -0.020 0.000 2.863 182 I HA 0.584 4.749 4.170 -0.008 0.000 0.311 182 I C -0.814 175.259 176.117 -0.073 0.000 1.026 182 I CA -0.916 60.270 61.300 -0.189 0.000 1.077 182 I CB 1.671 39.433 38.000 -0.396 0.000 1.262 182 I HN -0.027 nan 8.210 nan 0.000 0.461 183 D N 1.794 122.138 120.400 -0.094 0.000 2.264 183 D HA 0.237 4.872 4.640 -0.008 0.000 0.249 183 D C 0.875 177.145 176.300 -0.049 0.000 1.070 183 D CA -0.346 53.622 54.000 -0.054 0.000 0.912 183 D CB 1.568 42.332 40.800 -0.061 0.000 1.193 183 D HN 0.588 nan 8.370 nan 0.000 0.427 184 T N 0.227 114.769 114.554 -0.020 0.000 2.803 184 T HA -0.211 4.135 4.350 -0.008 0.000 0.269 184 T C 1.348 176.021 174.700 -0.044 0.000 1.052 184 T CA 1.289 63.386 62.100 -0.005 0.000 1.136 184 T CB -0.190 68.673 68.868 -0.008 0.000 0.864 184 T HN 0.469 nan 8.240 nan 0.000 0.467 185 D N 1.058 121.422 120.400 -0.060 0.000 2.103 185 D HA -0.151 4.484 4.640 -0.008 0.000 0.190 185 D C 2.150 178.396 176.300 -0.090 0.000 0.997 185 D CA 1.509 55.464 54.000 -0.075 0.000 0.833 185 D CB -0.195 40.564 40.800 -0.067 0.000 0.961 185 D HN 0.442 nan 8.370 nan 0.000 0.447 186 E N -1.020 119.125 120.200 -0.093 0.000 2.153 186 E HA -0.075 4.270 4.350 -0.008 0.000 0.194 186 E C 2.050 178.604 176.600 -0.078 0.000 0.988 186 E CA 1.293 57.640 56.400 -0.089 0.000 0.811 186 E CB -0.474 29.164 29.700 -0.103 0.000 0.746 186 E HN 0.382 nan 8.360 nan 0.000 0.466 187 G N 0.500 109.207 108.800 -0.156 0.000 2.404 187 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.215 187 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.215 187 G C 1.424 176.145 174.900 -0.298 0.000 1.174 187 G CA 0.786 45.692 45.100 -0.324 0.000 0.780 187 G HN 0.179 nan 8.290 nan 0.000 0.537 188 I N 1.130 121.649 120.570 -0.085 0.000 2.194 188 I HA -0.222 3.943 4.170 -0.008 0.000 0.246 188 I C 2.937 179.061 176.117 0.012 0.000 1.093 188 I CA 1.082 62.391 61.300 0.014 0.000 1.355 188 I CB -0.621 37.179 38.000 -0.333 0.000 1.046 188 I HN 0.270 nan 8.210 nan 0.000 0.413 189 Q N -0.848 118.916 119.800 -0.060 0.000 2.045 189 Q HA -0.268 4.067 4.340 -0.008 0.000 0.206 189 Q C 2.387 178.377 176.000 -0.018 0.000 0.991 189 Q CA 2.292 58.036 55.803 -0.097 0.000 0.851 189 Q CB -0.486 28.110 28.738 -0.237 0.000 0.911 189 Q HN 0.542 nan 8.270 nan 0.000 0.418 190 Y N -1.506 118.858 120.300 0.106 0.000 2.421 190 Y HA -0.210 4.333 4.550 -0.010 0.000 0.292 190 Y C 1.985 178.197 175.900 0.520 0.000 1.136 190 Y CA 0.315 58.561 58.100 0.243 0.000 1.255 190 Y CB 0.051 38.688 38.460 0.294 0.000 0.991 190 Y HN 0.283 nan 8.280 nan 0.000 0.552 191 W N 0.504 122.193 121.300 0.648 0.000 2.436 191 W HA -0.082 4.575 4.660 -0.005 0.000 0.284 191 W C 1.999 178.893 176.519 0.625 0.000 1.225 191 W CA 0.861 58.624 57.345 0.697 0.000 1.271 191 W CB -0.682 29.355 29.460 0.962 0.000 1.114 191 W HN 0.060 nan 8.180 nan 0.000 0.559 192 K N 0.013 120.843 120.400 0.716 0.000 2.152 192 K HA -0.149 4.166 4.320 -0.008 0.000 0.206 192 K C 1.946 178.744 176.600 0.331 0.000 1.048 192 K CA 1.141 57.738 56.287 0.517 0.000 0.933 192 K CB -0.389 32.299 32.500 0.314 0.000 0.721 192 K HN 0.160 nan 8.250 nan 0.000 0.447 193 L N -1.227 120.136 121.223 0.234 0.000 2.168 193 L HA -0.002 4.334 4.340 -0.008 0.000 0.203 193 L C 2.000 178.781 176.870 -0.149 0.000 1.078 193 L CA 0.680 55.533 54.840 0.022 0.000 0.780 193 L CB -0.296 41.710 42.059 -0.087 0.000 0.939 193 L HN 0.059 nan 8.230 nan 0.000 0.451 194 F N -0.423 119.501 119.950 -0.043 0.000 2.146 194 F HA -0.155 4.367 4.527 -0.009 0.000 0.298 194 F C 1.440 177.097 175.800 -0.238 0.000 1.096 194 F CA 1.166 59.041 58.000 -0.207 0.000 1.275 194 F CB 0.032 38.883 39.000 -0.249 0.000 1.008 194 F HN -0.046 nan 8.300 nan 0.000 0.480 195 F N 0.839 121.039 119.950 0.417 0.000 2.798 195 F HA 0.193 4.715 4.527 -0.008 0.000 0.291 195 F C 0.559 176.444 175.800 0.142 0.000 1.174 195 F CA -0.727 57.408 58.000 0.225 0.000 1.392 195 F CB -1.316 37.772 39.000 0.147 0.000 0.966 195 F HN -0.126 nan 8.300 nan 0.000 0.509 196 Q N 1.019 120.990 119.800 0.284 0.000 2.392 196 Q HA 0.020 4.355 4.340 -0.008 0.000 0.262 196 Q C -1.339 174.830 176.000 0.282 0.000 1.003 196 Q CA -1.380 54.597 55.803 0.289 0.000 0.888 196 Q CB 0.356 29.312 28.738 0.363 0.000 1.260 196 Q HN 0.071 nan 8.270 nan 0.000 0.435 197 P HA -0.253 nan 4.420 nan 0.000 0.216 197 P C 0.693 178.079 177.300 0.143 0.000 1.154 197 P CA 1.336 64.512 63.100 0.126 0.000 0.865 197 P CB 0.218 31.970 31.700 0.087 0.000 0.789 198 E N -1.282 119.032 120.200 0.189 0.000 2.097 198 E HA -0.182 4.164 4.350 -0.008 0.000 0.196 198 E C 0.574 177.235 176.600 0.101 0.000 1.000 198 E CA 1.057 57.537 56.400 0.133 0.000 0.804 198 E CB -0.757 29.025 29.700 0.136 0.000 0.740 198 E HN 0.368 nan 8.360 nan 0.000 0.454 199 Y N 1.155 121.516 120.300 0.102 0.000 2.511 199 Y HA -0.061 4.484 4.550 -0.008 0.000 0.347 199 Y C -0.972 174.843 175.900 -0.141 0.000 1.257 199 Y CA -1.299 56.788 58.100 -0.022 0.000 1.469 199 Y CB -0.368 38.020 38.460 -0.120 0.000 1.353 199 Y HN -0.011 nan 8.280 nan 0.000 0.617 200 P HA -0.188 nan 4.420 nan 0.000 0.218 200 P C -0.055 177.137 177.300 -0.180 0.000 1.147 200 P CA 1.445 64.443 63.100 -0.170 0.000 0.827 200 P CB 0.079 31.652 31.700 -0.210 0.000 0.778 201 V N 1.870 121.636 119.914 -0.246 0.000 2.240 201 V HA 0.199 4.315 4.120 -0.008 0.000 0.265 201 V C 0.866 176.952 176.094 -0.012 0.000 1.073 201 V CA -0.575 61.676 62.300 -0.082 0.000 0.857 201 V CB -0.033 31.816 31.823 0.043 0.000 1.114 201 V HN 0.007 nan 8.190 nan 0.000 0.469 202 R N 5.363 125.842 120.500 -0.035 0.000 2.389 202 R HA 0.700 5.036 4.340 -0.008 0.000 0.295 202 R C -0.150 176.096 176.300 -0.090 0.000 1.075 202 R CA 0.089 56.170 56.100 -0.032 0.000 1.005 202 R CB 0.842 31.124 30.300 -0.029 0.000 0.987 202 R HN 0.800 nan 8.270 nan 0.000 0.452 203 M N -1.041 118.494 119.600 -0.109 0.000 2.603 203 M HA 0.336 4.811 4.480 -0.008 0.000 0.275 203 M C -0.976 175.222 176.300 -0.169 0.000 1.226 203 M CA -0.989 54.188 55.300 -0.205 0.000 0.870 203 M CB 2.056 34.414 32.600 -0.403 0.000 1.716 203 M HN 0.366 nan 8.290 nan 0.000 0.482 204 E N 2.137 122.227 120.200 -0.183 0.000 2.351 204 E HA 0.152 4.497 4.350 -0.008 0.000 0.266 204 E C -1.867 174.646 176.600 -0.145 0.000 1.031 204 E CA -1.502 54.818 56.400 -0.133 0.000 0.911 204 E CB 0.800 30.426 29.700 -0.123 0.000 0.986 204 E HN 0.430 nan 8.360 nan 0.000 0.446 205 P HA -0.134 nan 4.420 nan 0.000 0.223 205 P C -0.136 177.125 177.300 -0.066 0.000 1.144 205 P CA 1.078 64.145 63.100 -0.055 0.000 0.783 205 P CB 0.277 31.979 31.700 0.003 0.000 0.771 206 D N -1.339 119.019 120.400 -0.069 0.000 2.149 206 D HA -0.117 4.518 4.640 -0.008 0.000 0.201 206 D C 1.714 177.971 176.300 -0.071 0.000 0.972 206 D CA 0.597 54.567 54.000 -0.050 0.000 0.835 206 D CB -0.722 40.052 40.800 -0.043 0.000 0.966 206 D HN 0.060 nan 8.370 nan 0.000 0.476 207 L N 0.291 121.429 121.223 -0.142 0.000 2.005 207 L HA -0.051 4.284 4.340 -0.008 0.000 0.207 207 L C 1.900 178.650 176.870 -0.200 0.000 1.072 207 L CA 1.388 56.131 54.840 -0.161 0.000 0.744 207 L CB -0.739 41.124 42.059 -0.326 0.000 0.895 207 L HN 0.034 nan 8.230 nan 0.000 0.433 208 L N -0.157 120.831 121.223 -0.392 0.000 2.129 208 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 208 L C 2.467 178.983 176.870 -0.590 0.000 1.087 208 L CA 1.944 56.459 54.840 -0.541 0.000 0.757 208 L CB -0.644 41.172 42.059 -0.406 0.000 0.896 208 L HN 0.506 nan 8.230 nan 0.000 0.434 209 E N -0.414 119.656 120.200 -0.216 0.000 2.107 209 E HA -0.110 4.235 4.350 -0.008 0.000 0.191 209 E C 2.091 178.731 176.600 0.068 0.000 0.982 209 E CA 1.306 57.694 56.400 -0.020 0.000 0.809 209 E CB -0.317 29.418 29.700 0.057 0.000 0.756 209 E HN 0.472 nan 8.360 nan 0.000 0.459 210 A N 1.785 124.667 122.820 0.104 0.000 1.849 210 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 210 A C 2.328 180.196 177.584 0.473 0.000 1.202 210 A CA 1.784 53.996 52.037 0.292 0.000 0.629 210 A CB -1.746 17.452 19.000 0.330 0.000 0.834 210 A HN 0.702 nan 8.150 nan 0.000 0.447 211 W N -0.019 121.357 121.300 0.126 0.000 2.290 211 W HA -0.290 4.365 4.660 -0.008 0.000 0.318 211 W C 1.638 178.229 176.519 0.120 0.000 1.248 211 W CA 2.234 59.433 57.345 -0.243 0.000 1.263 211 W CB -0.456 28.740 29.460 -0.440 0.000 1.147 211 W HN 0.373 nan 8.180 nan 0.000 0.494 212 F N 0.583 120.598 119.950 0.108 0.000 2.134 212 F HA -0.110 4.413 4.527 -0.006 0.000 0.299 212 F C 2.732 178.525 175.800 -0.011 0.000 1.097 212 F CA 1.643 59.638 58.000 -0.008 0.000 1.264 212 F CB -1.769 37.314 39.000 0.139 0.000 1.001 212 F HN -0.113 nan 8.300 nan 0.000 0.479 213 R N -0.441 120.228 120.500 0.283 0.000 2.083 213 R HA -0.236 4.099 4.340 -0.008 0.000 0.237 213 R C 2.338 178.751 176.300 0.188 0.000 1.137 213 R CA 1.888 58.114 56.100 0.209 0.000 0.951 213 R CB -0.743 29.684 30.300 0.212 0.000 0.851 213 R HN 0.262 nan 8.270 nan 0.000 0.434 214 F N 1.029 121.033 119.950 0.089 0.000 2.134 214 F HA -0.144 4.379 4.527 -0.007 0.000 0.299 214 F C 1.697 177.444 175.800 -0.089 0.000 1.097 214 F CA 1.378 59.412 58.000 0.057 0.000 1.264 214 F CB -0.495 38.652 39.000 0.245 0.000 1.001 214 F HN -0.014 nan 8.300 nan 0.000 0.479 215 L N 0.035 120.904 121.223 -0.590 0.000 2.046 215 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 215 L C 2.653 179.305 176.870 -0.363 0.000 1.077 215 L CA 1.613 56.027 54.840 -0.711 0.000 0.747 215 L CB -0.476 41.222 42.059 -0.601 0.000 0.896 215 L HN 0.054 nan 8.230 nan 0.000 0.432 216 R N -0.784 119.612 120.500 -0.174 0.000 2.193 216 R HA -0.081 4.254 4.340 -0.008 0.000 0.213 216 R C 1.642 177.902 176.300 -0.065 0.000 1.055 216 R CA 0.702 56.747 56.100 -0.091 0.000 0.995 216 R CB -0.022 30.262 30.300 -0.027 0.000 0.893 216 R HN 0.331 nan 8.270 nan 0.000 0.459 217 D N 0.451 120.821 120.400 -0.050 0.000 2.144 217 D HA -0.076 4.559 4.640 -0.008 0.000 0.207 217 D C 1.263 177.552 176.300 -0.019 0.000 0.970 217 D CA 0.893 54.893 54.000 -0.001 0.000 0.853 217 D CB 0.044 40.884 40.800 0.066 0.000 1.007 217 D HN 0.065 nan 8.370 nan 0.000 0.469 218 E N 0.558 120.720 120.200 -0.062 0.000 2.533 218 E HA 0.048 4.393 4.350 -0.008 0.000 0.201 218 E C 1.050 177.600 176.600 -0.083 0.000 1.097 218 E CA 0.438 56.809 56.400 -0.048 0.000 0.887 218 E CB -0.295 29.361 29.700 -0.075 0.000 0.855 218 E HN 0.332 nan 8.360 nan 0.000 0.540 219 G N 2.450 111.191 108.800 -0.098 0.000 2.249 219 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.273 219 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.273 219 G C -0.070 174.775 174.900 -0.092 0.000 1.036 219 G CA 0.127 45.181 45.100 -0.076 0.000 0.824 219 G HN 0.081 nan 8.290 nan 0.000 0.504 220 K N 0.959 121.260 120.400 -0.165 0.000 2.315 220 K HA 0.287 4.602 4.320 -0.008 0.000 0.291 220 K C 1.550 178.092 176.600 -0.097 0.000 1.074 220 K CA 0.586 56.787 56.287 -0.143 0.000 0.936 220 K CB 0.788 33.130 32.500 -0.263 0.000 1.049 220 K HN 0.482 nan 8.250 nan 0.000 0.471 221 T N -1.901 112.626 114.554 -0.046 0.000 3.037 221 T HA -0.016 4.329 4.350 -0.008 0.000 0.251 221 T C 0.901 175.596 174.700 -0.008 0.000 1.079 221 T CA 0.085 62.166 62.100 -0.031 0.000 1.067 221 T CB 0.043 68.897 68.868 -0.024 0.000 0.948 221 T HN 0.554 nan 8.240 nan 0.000 0.496 222 T N -0.419 114.145 114.554 0.017 0.000 2.906 222 T HA 0.765 5.110 4.350 -0.008 0.000 0.295 222 T C -1.078 173.687 174.700 0.108 0.000 1.061 222 T CA -0.984 61.145 62.100 0.048 0.000 1.000 222 T CB 1.916 70.808 68.868 0.041 0.000 1.103 222 T HN 0.209 nan 8.240 nan 0.000 0.486 223 I N 2.276 122.946 120.570 0.166 0.000 2.582 223 I HA 0.473 4.638 4.170 -0.008 0.000 0.292 223 I C 0.285 176.576 176.117 0.290 0.000 1.066 223 I CA -0.825 60.638 61.300 0.272 0.000 1.053 223 I CB 2.526 40.776 38.000 0.415 0.000 1.241 223 I HN 0.979 nan 8.210 nan 0.000 0.421 224 S N 4.940 120.767 115.700 0.212 0.000 2.616 224 S HA 0.311 4.776 4.470 -0.008 0.000 0.277 224 S C 0.943 175.410 174.600 -0.221 0.000 1.234 224 S CA -0.667 57.583 58.200 0.083 0.000 1.028 224 S CB 1.818 65.056 63.200 0.064 0.000 0.988 224 S HN 0.772 nan 8.310 nan 0.000 0.522 225 K N 0.683 120.688 120.400 -0.659 0.000 2.113 225 K HA -0.255 4.060 4.320 -0.008 0.000 0.208 225 K C 1.369 177.755 176.600 -0.357 0.000 1.047 225 K CA 2.215 57.818 56.287 -1.139 0.000 0.928 225 K CB -0.484 31.539 32.500 -0.796 0.000 0.716 225 K HN 0.814 nan 8.250 nan 0.000 0.446 226 D N -0.505 119.809 120.400 -0.143 0.000 2.084 226 D HA -0.110 4.525 4.640 -0.008 0.000 0.196 226 D C 1.514 177.850 176.300 0.059 0.000 0.985 226 D CA 1.888 55.877 54.000 -0.018 0.000 0.826 226 D CB -0.105 40.699 40.800 0.007 0.000 0.978 226 D HN 0.162 nan 8.370 nan 0.000 0.456 227 T N 0.061 114.677 114.554 0.103 0.000 2.665 227 T HA -0.202 4.143 4.350 -0.008 0.000 0.268 227 T C 1.579 176.425 174.700 0.243 0.000 1.035 227 T CA 1.335 63.542 62.100 0.179 0.000 1.151 227 T CB -0.641 68.386 68.868 0.266 0.000 0.862 227 T HN 0.387 nan 8.240 nan 0.000 0.438 228 W N 3.204 124.558 121.300 0.090 0.000 2.315 228 W HA -0.234 4.424 4.660 -0.004 0.000 0.323 228 W C 2.484 179.142 176.519 0.231 0.000 1.233 228 W CA 1.999 59.466 57.345 0.204 0.000 1.267 228 W CB -0.414 29.001 29.460 -0.076 0.000 1.160 228 W HN 0.250 nan 8.180 nan 0.000 0.474 229 R N -0.006 120.665 120.500 0.285 0.000 2.237 229 R HA -0.141 4.194 4.340 -0.008 0.000 0.219 229 R C 2.003 178.372 176.300 0.114 0.000 1.080 229 R CA 1.555 57.786 56.100 0.218 0.000 0.995 229 R CB -0.545 29.861 30.300 0.176 0.000 0.875 229 R HN 0.057 nan 8.270 nan 0.000 0.462 230 M N 0.168 119.817 119.600 0.083 0.000 2.394 230 M HA 0.043 4.518 4.480 -0.008 0.000 0.266 230 M C 1.872 178.173 176.300 0.002 0.000 1.098 230 M CA 0.634 55.972 55.300 0.063 0.000 1.149 230 M CB -0.496 32.147 32.600 0.072 0.000 1.369 230 M HN 0.270 nan 8.290 nan 0.000 0.450 231 L N 0.651 121.777 121.223 -0.161 0.000 2.131 231 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 231 L C 2.186 178.749 176.870 -0.512 0.000 1.092 231 L CA 1.218 55.739 54.840 -0.531 0.000 0.759 231 L CB -0.606 40.975 42.059 -0.797 0.000 0.903 231 L HN 0.201 nan 8.230 nan 0.000 0.435 232 L N -1.323 119.729 121.223 -0.285 0.000 1.961 232 L HA -0.221 4.114 4.340 -0.008 0.000 0.210 232 L C 2.394 179.229 176.870 -0.059 0.000 1.072 232 L CA 1.804 56.496 54.840 -0.246 0.000 0.749 232 L CB -0.517 41.315 42.059 -0.379 0.000 0.889 232 L HN 0.326 nan 8.230 nan 0.000 0.432 233 L N -0.934 120.319 121.223 0.051 0.000 2.081 233 L HA -0.279 4.057 4.340 -0.008 0.000 0.212 233 L C 2.189 179.266 176.870 0.346 0.000 1.080 233 L CA 1.851 56.802 54.840 0.185 0.000 0.754 233 L CB -0.771 41.405 42.059 0.195 0.000 0.893 233 L HN 0.388 nan 8.230 nan 0.000 0.433 234 F N -0.539 119.473 119.950 0.102 0.000 2.031 234 F HA -0.224 4.299 4.527 -0.008 0.000 0.295 234 F C 2.117 177.817 175.800 -0.166 0.000 1.133 234 F CA 1.598 59.476 58.000 -0.204 0.000 1.188 234 F CB -0.761 37.848 39.000 -0.650 0.000 0.974 234 F HN 0.060 nan 8.300 nan 0.000 0.473 235 F N 1.126 120.817 119.950 -0.432 0.000 2.250 235 F HA -0.128 4.394 4.527 -0.008 0.000 0.301 235 F C 2.285 177.884 175.800 -0.335 0.000 1.077 235 F CA 1.049 58.695 58.000 -0.590 0.000 1.348 235 F CB -1.324 37.191 39.000 -0.809 0.000 1.040 235 F HN 0.058 nan 8.300 nan 0.000 0.509 236 K N -0.409 119.996 120.400 0.008 0.000 2.097 236 K HA -0.117 4.198 4.320 -0.008 0.000 0.205 236 K C 2.302 178.908 176.600 0.010 0.000 1.050 236 K CA 0.908 57.210 56.287 0.025 0.000 0.938 236 K CB -0.052 32.491 32.500 0.072 0.000 0.718 236 K HN 0.119 nan 8.250 nan 0.000 0.442 237 R N -0.487 120.051 120.500 0.064 0.000 2.080 237 R HA -0.002 4.333 4.340 -0.008 0.000 0.222 237 R C -0.045 176.150 176.300 -0.175 0.000 1.107 237 R CA 0.853 56.977 56.100 0.041 0.000 0.980 237 R CB 0.326 30.817 30.300 0.319 0.000 0.879 237 R HN 0.049 nan 8.270 nan 0.000 0.439 238 Y N 0.386 120.474 120.300 -0.353 0.000 2.478 238 Y HA 0.276 4.821 4.550 -0.008 0.000 0.329 238 Y C -1.769 173.903 175.900 -0.381 0.000 0.967 238 Y CA -2.882 54.972 58.100 -0.409 0.000 1.255 238 Y CB 1.641 39.698 38.460 -0.672 0.000 1.103 238 Y HN 0.081 nan 8.280 nan 0.000 0.497 239 P HA 0.113 nan 4.420 nan 0.000 0.257 239 P C -0.366 176.804 177.300 -0.217 0.000 1.241 239 P CA 0.317 63.281 63.100 -0.227 0.000 0.816 239 P CB 0.843 32.438 31.700 -0.175 0.000 1.150 240 T N -0.027 114.430 114.554 -0.161 0.000 2.848 240 T HA 0.332 4.677 4.350 -0.008 0.000 0.285 240 T C 1.069 175.711 174.700 -0.097 0.000 0.995 240 T CA -0.417 61.605 62.100 -0.129 0.000 0.970 240 T CB 1.496 70.304 68.868 -0.100 0.000 0.976 240 T HN -0.324 nan 8.240 nan 0.000 0.441 241 I N 1.521 122.026 120.570 -0.107 0.000 2.381 241 I HA -0.222 3.943 4.170 -0.008 0.000 0.255 241 I C 2.683 178.757 176.117 -0.071 0.000 1.140 241 I CA 1.461 62.698 61.300 -0.105 0.000 1.404 241 I CB -0.338 37.597 38.000 -0.108 0.000 1.075 241 I HN 0.619 nan 8.210 nan 0.000 0.433 242 Q N 0.930 120.694 119.800 -0.059 0.000 1.967 242 Q HA -0.194 4.141 4.340 -0.008 0.000 0.202 242 Q C 2.299 178.294 176.000 -0.008 0.000 0.985 242 Q CA 1.640 57.420 55.803 -0.039 0.000 0.839 242 Q CB -0.323 28.387 28.738 -0.047 0.000 0.906 242 Q HN 0.440 nan 8.270 nan 0.000 0.423 243 K N 0.120 120.506 120.400 -0.024 0.000 2.286 243 K HA -0.146 4.169 4.320 -0.008 0.000 0.203 243 K C 2.116 178.797 176.600 0.135 0.000 1.045 243 K CA 0.857 57.127 56.287 -0.027 0.000 0.935 243 K CB -0.140 32.273 32.500 -0.145 0.000 0.737 243 K HN 0.237 nan 8.250 nan 0.000 0.460 244 I N 0.406 121.118 120.570 0.237 0.000 2.188 244 I HA -0.250 3.915 4.170 -0.008 0.000 0.237 244 I C 2.039 178.346 176.117 0.315 0.000 1.073 244 I CA 1.060 62.571 61.300 0.353 0.000 1.359 244 I CB -0.229 37.789 38.000 0.030 0.000 1.083 244 I HN 0.049 nan 8.210 nan 0.000 0.412 245 I N 0.374 121.043 120.570 0.166 0.000 2.399 245 I HA -0.295 3.870 4.170 -0.008 0.000 0.254 245 I C 2.537 178.761 176.117 0.178 0.000 1.146 245 I CA 1.010 62.404 61.300 0.157 0.000 1.412 245 I CB -0.477 37.528 38.000 0.008 0.000 1.076 245 I HN 0.193 nan 8.210 nan 0.000 0.432 246 S N 0.942 116.725 115.700 0.139 0.000 2.344 246 S HA -0.214 4.252 4.470 -0.008 0.000 0.217 246 S C 1.362 176.039 174.600 0.128 0.000 1.033 246 S CA 2.061 60.320 58.200 0.098 0.000 1.017 246 S CB -0.287 62.938 63.200 0.041 0.000 0.941 246 S HN 0.769 nan 8.310 nan 0.000 0.430 247 D N -1.691 118.811 120.400 0.170 0.000 2.539 247 D HA 0.072 4.708 4.640 -0.008 0.000 0.232 247 D C 0.024 176.467 176.300 0.238 0.000 1.256 247 D CA -0.571 53.519 54.000 0.151 0.000 0.810 247 D CB -0.356 40.481 40.800 0.062 0.000 1.090 247 D HN 0.322 nan 8.370 nan 0.000 0.519 248 Y N 2.265 122.703 120.300 0.231 0.000 2.805 248 Y HA 0.143 4.688 4.550 -0.008 0.000 0.331 248 Y C -0.299 175.501 175.900 -0.168 0.000 1.241 248 Y CA -0.138 57.978 58.100 0.027 0.000 1.546 248 Y CB 0.543 38.770 38.460 -0.387 0.000 1.248 248 Y HN -0.033 nan 8.280 nan 0.000 0.559 249 D N 6.132 126.128 120.400 -0.672 0.000 2.485 249 D HA 0.041 4.677 4.640 -0.008 0.000 0.229 249 D C 0.657 176.520 176.300 -0.729 0.000 1.101 249 D CA -0.368 53.312 54.000 -0.534 0.000 0.906 249 D CB 0.242 40.946 40.800 -0.160 0.000 1.019 249 D HN 0.822 nan 8.370 nan 0.000 0.516 250 E N 1.298 121.036 120.200 -0.770 0.000 2.526 250 E HA -0.157 4.188 4.350 -0.008 0.000 0.205 250 E C 0.554 177.092 176.600 -0.103 0.000 1.104 250 E CA 0.518 56.697 56.400 -0.369 0.000 0.899 250 E CB -0.086 29.552 29.700 -0.103 0.000 0.838 250 E HN 0.179 nan 8.360 nan 0.000 0.564 251 T N -0.476 114.009 114.554 -0.115 0.000 3.214 251 T HA 0.479 4.824 4.350 -0.008 0.000 0.264 251 T C -0.067 174.600 174.700 -0.055 0.000 1.012 251 T CA 0.133 62.206 62.100 -0.046 0.000 0.901 251 T CB 0.152 68.995 68.868 -0.042 0.000 1.070 251 T HN 0.367 nan 8.240 nan 0.000 0.561 252 A N -0.146 122.637 122.820 -0.063 0.000 2.344 252 A HA 0.880 5.195 4.320 -0.008 0.000 0.307 252 A C 1.634 179.110 177.584 -0.180 0.000 1.151 252 A CA -0.099 51.855 52.037 -0.139 0.000 0.842 252 A CB 0.383 19.261 19.000 -0.202 0.000 1.350 252 A HN 0.320 nan 8.150 nan 0.000 0.459 253 A N -0.821 121.805 122.820 -0.323 0.000 2.139 253 A HA -0.063 4.252 4.320 -0.008 0.000 0.221 253 A C 0.439 177.893 177.584 -0.217 0.000 1.159 253 A CA 0.631 52.505 52.037 -0.272 0.000 0.662 253 A CB -1.028 17.784 19.000 -0.313 0.000 0.796 253 A HN 0.689 nan 8.150 nan 0.000 0.463 254 W N 0.320 121.606 121.300 -0.024 0.000 2.409 254 W HA 0.267 4.921 4.660 -0.009 0.000 0.338 254 W C -2.153 174.354 176.519 -0.020 0.000 1.273 254 W CA -1.741 55.572 57.345 -0.053 0.000 1.299 254 W CB -0.586 28.838 29.460 -0.061 0.000 1.192 254 W HN 0.120 nan 8.180 nan 0.000 0.565 255 P HA -0.178 nan 4.420 nan 0.000 0.267 255 P C 0.694 178.128 177.300 0.223 0.000 1.201 255 P CA -0.002 63.201 63.100 0.172 0.000 0.775 255 P CB 0.361 32.145 31.700 0.140 0.000 0.854 256 F N 2.899 122.917 119.950 0.113 0.000 2.154 256 F HA -0.242 4.280 4.527 -0.009 0.000 0.301 256 F C 1.603 177.501 175.800 0.163 0.000 1.087 256 F CA 1.665 59.742 58.000 0.130 0.000 1.274 256 F CB -0.698 38.368 39.000 0.109 0.000 1.009 256 F HN 0.152 nan 8.300 nan 0.000 0.485 257 I N 0.380 121.031 120.570 0.134 0.000 2.264 257 I HA -0.317 3.848 4.170 -0.008 0.000 0.248 257 I C 2.433 178.624 176.117 0.122 0.000 1.111 257 I CA 1.455 62.831 61.300 0.127 0.000 1.382 257 I CB -0.836 37.319 38.000 0.258 0.000 1.060 257 I HN 0.161 nan 8.210 nan 0.000 0.418 258 I N 0.294 120.863 120.570 -0.002 0.000 2.315 258 I HA -0.248 3.917 4.170 -0.008 0.000 0.248 258 I C 2.013 178.015 176.117 -0.192 0.000 1.117 258 I CA 1.189 62.364 61.300 -0.209 0.000 1.404 258 I CB -0.498 37.141 38.000 -0.601 0.000 1.071 258 I HN 0.238 nan 8.210 nan 0.000 0.419 259 D N 0.945 121.278 120.400 -0.112 0.000 2.123 259 D HA -0.200 4.436 4.640 -0.008 0.000 0.196 259 D C 2.007 178.225 176.300 -0.137 0.000 0.992 259 D CA 1.275 55.258 54.000 -0.028 0.000 0.833 259 D CB -0.280 40.512 40.800 -0.013 0.000 0.954 259 D HN 0.443 nan 8.370 nan 0.000 0.455 260 E N -0.329 119.679 120.200 -0.320 0.000 2.110 260 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 260 E C 1.896 178.252 176.600 -0.408 0.000 0.988 260 E CA 0.381 56.627 56.400 -0.256 0.000 0.804 260 E CB -0.155 29.492 29.700 -0.088 0.000 0.745 260 E HN 0.205 nan 8.360 nan 0.000 0.458 261 F N 0.985 120.485 119.950 -0.749 0.000 2.051 261 F HA -0.259 4.264 4.527 -0.007 0.000 0.296 261 F C 2.249 177.694 175.800 -0.593 0.000 1.122 261 F CA 1.464 58.771 58.000 -1.155 0.000 1.201 261 F CB -0.876 37.800 39.000 -0.541 0.000 0.978 261 F HN 0.019 nan 8.300 nan 0.000 0.472 262 Y N 1.580 121.535 120.300 -0.576 0.000 2.181 262 Y HA -0.254 4.291 4.550 -0.008 0.000 0.284 262 Y C 2.179 177.849 175.900 -0.384 0.000 1.179 262 Y CA 2.344 60.091 58.100 -0.588 0.000 1.179 262 Y CB -0.568 37.555 38.460 -0.563 0.000 0.973 262 Y HN 0.191 nan 8.280 nan 0.000 0.519 263 E N -1.332 118.629 120.200 -0.398 0.000 2.285 263 E HA -0.156 4.189 4.350 -0.008 0.000 0.194 263 E C 2.318 178.701 176.600 -0.361 0.000 0.997 263 E CA 0.907 57.082 56.400 -0.376 0.000 0.845 263 E CB -0.711 28.897 29.700 -0.154 0.000 0.782 263 E HN 0.561 nan 8.360 nan 0.000 0.491 264 C N 0.833 119.875 119.300 -0.430 0.000 2.481 264 C HA 0.098 4.553 4.460 -0.008 0.000 0.275 264 C C 1.148 175.918 174.990 -0.367 0.000 1.419 264 C CA -0.263 58.540 59.018 -0.359 0.000 1.773 264 C CB -0.979 26.491 27.740 -0.451 0.000 1.862 264 C HN 0.136 nan 8.230 nan 0.000 0.530 265 L N 2.791 123.712 121.223 -0.503 0.000 2.360 265 L HA 0.429 4.765 4.340 -0.008 0.000 0.276 265 L C 0.110 176.795 176.870 -0.308 0.000 1.121 265 L CA 0.573 55.160 54.840 -0.422 0.000 0.845 265 L CB 0.446 42.205 42.059 -0.500 0.000 1.143 265 L HN 0.440 nan 8.230 nan 0.000 0.452 266 Q N 0.000 119.674 119.800 -0.210 0.000 2.315 266 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 266 Q CA 0.000 55.714 55.803 -0.149 0.000 1.022 266 Q CB 0.000 28.648 28.738 -0.149 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481