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 1r6u_1_B DATA FIRST_RESID 97 DATA SEQUENCE GIDYDKLIVR FGSSKIDKEL INRIERATGQ RPHHFLRRGI FFSHRDXNQV DATA SEQUENCE LDAYENKKPF YLYTGRGPSS EAXHVGHLIP FIFTKWLQDV FNVPLVIQXT DATA SEQUENCE DDEKYLWKDL TLDQAYGDAV ENAKDIIACG FDINKTFIFS DLDYXGXSSG DATA SEQUENCE FYKNVVKIQK HVTFNQVKGI FGFTDSDCIG KISFPAIQAA PSFSNSFPQI DATA SEQUENCE FRDRTDIQCL IPCAIDQDPY FRXTRDVAPR IGYPKPALLH STFFPALQGX DATA SEQUENCE XXXXXXXXPN SSIFLTDTAK QIKTKVNKHA FSGGRDTIEE HRQFGGNCDV DATA SEQUENCE DVSFXYLTFF LEDDDKLEQI RKDYTSGAXL TGELKKALIE VLQPLIAEHQ DATA SEQUENCE ARRKEVTDEI VKEFXTPRKL S 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 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 97 G C 0.000 174.841 174.900 -0.098 0.000 0.946 97 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 98 I N 1.525 122.021 120.570 -0.123 0.000 2.235 98 I HA 0.226 4.396 4.170 0.000 0.000 0.241 98 I C 0.763 176.671 176.117 -0.350 0.000 1.085 98 I CA 1.473 62.617 61.300 -0.260 0.000 1.378 98 I CB 0.024 37.839 38.000 -0.309 0.000 1.076 98 I HN 0.676 nan 8.210 nan 0.000 0.415 99 D N -1.507 118.721 120.400 -0.287 0.000 5.036 99 D HA -0.257 4.383 4.640 0.000 0.000 0.231 99 D C -0.436 175.625 176.300 -0.399 0.000 1.396 99 D CA 0.575 54.434 54.000 -0.235 0.000 1.180 99 D CB -1.257 39.440 40.800 -0.171 0.000 0.614 99 D HN 0.408 nan 8.370 nan 0.000 0.300 100 Y N 1.282 121.481 120.300 -0.168 0.000 2.458 100 Y HA 0.171 4.721 4.550 0.000 0.000 0.254 100 Y C 1.976 177.822 175.900 -0.090 0.000 1.120 100 Y CA -0.036 57.931 58.100 -0.222 0.000 1.282 100 Y CB 0.413 38.461 38.460 -0.688 0.000 1.109 100 Y HN 0.296 nan 8.280 nan 0.000 0.526 101 D N 0.417 120.842 120.400 0.041 0.000 2.219 101 D HA -0.110 4.530 4.640 0.000 0.000 0.205 101 D C 1.466 177.793 176.300 0.045 0.000 0.970 101 D CA 1.158 55.198 54.000 0.067 0.000 0.851 101 D CB 0.026 40.847 40.800 0.036 0.000 0.943 101 D HN 0.273 nan 8.370 nan 0.000 0.488 102 K N -0.137 120.258 120.400 -0.009 0.000 2.525 102 K HA 0.105 4.425 4.320 0.000 0.000 0.192 102 K C 1.655 178.226 176.600 -0.048 0.000 1.029 102 K CA 0.124 56.385 56.287 -0.044 0.000 1.029 102 K CB 0.404 32.853 32.500 -0.086 0.000 0.814 102 K HN 0.181 nan 8.250 nan 0.000 0.503 103 L N -0.401 120.851 121.223 0.048 0.000 2.425 103 L HA 0.022 4.362 4.340 0.000 0.000 0.215 103 L C 2.039 179.044 176.870 0.225 0.000 1.065 103 L CA -0.010 54.907 54.840 0.128 0.000 0.842 103 L CB -0.120 42.171 42.059 0.387 0.000 1.033 103 L HN 0.063 nan 8.230 nan 0.000 0.474 104 I N 0.644 121.369 120.570 0.258 0.000 2.264 104 I HA -0.233 3.937 4.170 0.000 0.000 0.248 104 I C 2.262 178.442 176.117 0.105 0.000 1.111 104 I CA 1.760 63.190 61.300 0.217 0.000 1.382 104 I CB -0.002 38.125 38.000 0.212 0.000 1.060 104 I HN 0.130 nan 8.210 nan 0.000 0.418 105 V N -1.527 118.413 119.914 0.043 0.000 2.725 105 V HA 0.001 4.121 4.120 0.000 0.000 0.247 105 V C 2.579 178.627 176.094 -0.078 0.000 1.058 105 V CA 1.301 63.596 62.300 -0.008 0.000 1.080 105 V CB -1.176 30.637 31.823 -0.017 0.000 0.713 105 V HN 0.424 nan 8.190 nan 0.000 0.465 106 R N -0.459 119.934 120.500 -0.179 0.000 2.159 106 R HA -0.102 4.238 4.340 0.000 0.000 0.237 106 R C 1.723 177.728 176.300 -0.491 0.000 1.131 106 R CA 2.230 58.095 56.100 -0.392 0.000 0.982 106 R CB -0.214 29.722 30.300 -0.608 0.000 0.868 106 R HN 0.559 nan 8.270 nan 0.000 0.453 107 F N -1.652 118.274 119.950 -0.040 0.000 2.717 107 F HA 0.366 4.894 4.527 0.000 0.000 0.297 107 F C 1.568 177.333 175.800 -0.059 0.000 1.113 107 F CA 0.481 58.442 58.000 -0.066 0.000 1.319 107 F CB 0.861 39.791 39.000 -0.117 0.000 1.097 107 F HN 0.222 nan 8.300 nan 0.000 0.595 108 G N 0.650 109.507 108.800 0.094 0.000 2.141 108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 108 G C 0.424 175.341 174.900 0.029 0.000 0.982 108 G CA 0.273 45.401 45.100 0.047 0.000 0.662 108 G HN 0.498 nan 8.290 nan 0.000 0.527 109 S N -0.514 115.204 115.700 0.030 0.000 2.617 109 S HA 0.658 5.129 4.470 0.000 0.000 0.259 109 S C 0.418 174.989 174.600 -0.049 0.000 1.301 109 S CA 0.354 58.532 58.200 -0.036 0.000 0.984 109 S CB 1.606 64.733 63.200 -0.121 0.000 0.954 109 S HN 0.843 nan 8.310 nan 0.000 0.572 110 S N 1.385 116.999 115.700 -0.143 0.000 2.461 110 S HA 0.314 4.784 4.470 0.000 0.000 0.322 110 S C -0.138 174.471 174.600 0.015 0.000 1.063 110 S CA -0.834 57.288 58.200 -0.129 0.000 1.120 110 S CB 0.511 63.509 63.200 -0.336 0.000 0.968 110 S HN 0.569 nan 8.310 nan 0.000 0.467 111 K N 3.345 123.808 120.400 0.104 0.000 2.511 111 K HA 0.107 4.428 4.320 0.000 0.000 0.280 111 K C -0.236 176.498 176.600 0.222 0.000 1.008 111 K CA 0.142 56.540 56.287 0.186 0.000 1.050 111 K CB 0.119 32.732 32.500 0.188 0.000 0.889 111 K HN 0.615 nan 8.250 nan 0.000 0.484 112 I N 4.858 125.572 120.570 0.240 0.000 2.471 112 I HA -0.081 4.089 4.170 0.000 0.000 0.286 112 I C 0.554 176.761 176.117 0.150 0.000 1.079 112 I CA -0.194 61.225 61.300 0.198 0.000 1.398 112 I CB 0.630 38.717 38.000 0.146 0.000 1.403 112 I HN 0.585 nan 8.210 nan 0.000 0.530 113 D N 4.980 125.451 120.400 0.119 0.000 2.326 113 D HA 0.219 4.859 4.640 0.000 0.000 0.248 113 D C 0.540 176.888 176.300 0.079 0.000 1.001 113 D CA -0.868 53.189 54.000 0.096 0.000 0.961 113 D CB 0.983 41.835 40.800 0.086 0.000 1.183 113 D HN 0.120 nan 8.370 nan 0.000 0.502 114 K N -0.415 120.027 120.400 0.070 0.000 2.362 114 K HA -0.200 4.120 4.320 0.000 0.000 0.202 114 K C 1.506 178.141 176.600 0.058 0.000 1.045 114 K CA 1.295 57.619 56.287 0.061 0.000 0.936 114 K CB -0.112 32.420 32.500 0.052 0.000 0.747 114 K HN 0.541 nan 8.250 nan 0.000 0.467 115 E N -0.083 120.151 120.200 0.057 0.000 2.046 115 E HA -0.120 4.230 4.350 0.000 0.000 0.190 115 E C 1.713 178.344 176.600 0.051 0.000 0.982 115 E CA 0.966 57.398 56.400 0.052 0.000 0.800 115 E CB -0.435 29.296 29.700 0.050 0.000 0.756 115 E HN 0.205 nan 8.360 nan 0.000 0.449 116 L N 0.643 121.896 121.223 0.049 0.000 2.046 116 L HA -0.027 4.314 4.340 0.000 0.000 0.208 116 L C 2.202 179.098 176.870 0.044 0.000 1.077 116 L CA 1.644 56.501 54.840 0.028 0.000 0.747 116 L CB -0.532 41.523 42.059 -0.007 0.000 0.896 116 L HN 0.291 nan 8.230 nan 0.000 0.432 117 I N -0.142 120.467 120.570 0.065 0.000 2.335 117 I HA -0.358 3.812 4.170 0.000 0.000 0.251 117 I C 2.027 178.200 176.117 0.093 0.000 1.129 117 I CA 1.796 63.150 61.300 0.091 0.000 1.402 117 I CB -0.606 37.448 38.000 0.090 0.000 1.069 117 I HN 0.469 nan 8.210 nan 0.000 0.424 118 N N 0.364 119.108 118.700 0.073 0.000 2.188 118 N HA -0.184 4.556 4.740 0.000 0.000 0.184 118 N C 2.024 177.577 175.510 0.072 0.000 1.018 118 N CA 0.564 53.655 53.050 0.068 0.000 0.858 118 N CB -0.102 38.418 38.487 0.055 0.000 0.989 118 N HN 0.305 nan 8.380 nan 0.000 0.426 119 R N 1.388 121.930 120.500 0.069 0.000 2.075 119 R HA -0.027 4.313 4.340 0.000 0.000 0.232 119 R C 2.070 178.431 176.300 0.102 0.000 1.126 119 R CA 0.893 57.037 56.100 0.074 0.000 0.963 119 R CB -0.123 30.212 30.300 0.059 0.000 0.858 119 R HN 0.182 nan 8.270 nan 0.000 0.435 120 I N 0.744 121.385 120.570 0.119 0.000 2.127 120 I HA -0.298 3.872 4.170 0.000 0.000 0.241 120 I C 2.534 178.720 176.117 0.115 0.000 1.075 120 I CA 1.739 63.139 61.300 0.166 0.000 1.334 120 I CB -0.468 37.664 38.000 0.220 0.000 1.040 120 I HN 0.382 nan 8.210 nan 0.000 0.405 121 E N 1.184 121.456 120.200 0.120 0.000 2.070 121 E HA -0.317 4.033 4.350 0.000 0.000 0.197 121 E C 2.379 179.017 176.600 0.063 0.000 1.004 121 E CA 1.623 58.082 56.400 0.099 0.000 0.805 121 E CB -0.072 29.685 29.700 0.096 0.000 0.744 121 E HN 0.278 nan 8.360 nan 0.000 0.451 122 R N -0.311 120.229 120.500 0.067 0.000 2.092 122 R HA -0.086 4.255 4.340 0.000 0.000 0.231 122 R C 2.145 178.484 176.300 0.064 0.000 1.119 122 R CA 1.216 57.350 56.100 0.057 0.000 0.970 122 R CB -0.198 30.136 30.300 0.057 0.000 0.864 122 R HN 0.215 nan 8.270 nan 0.000 0.440 123 A N -0.227 122.651 122.820 0.096 0.000 1.968 123 A HA -0.100 4.220 4.320 0.000 0.000 0.217 123 A C 2.082 179.737 177.584 0.117 0.000 1.169 123 A CA 1.687 53.823 52.037 0.164 0.000 0.638 123 A CB -0.487 18.698 19.000 0.307 0.000 0.812 123 A HN 0.593 nan 8.150 nan 0.000 0.446 124 T N -4.693 109.826 114.554 -0.059 0.000 3.044 124 T HA 0.374 4.724 4.350 0.000 0.000 0.255 124 T C 1.399 176.038 174.700 -0.103 0.000 1.073 124 T CA 1.149 63.108 62.100 -0.234 0.000 1.125 124 T CB -0.227 68.318 68.868 -0.539 0.000 0.908 124 T HN 1.700 nan 8.240 nan 0.000 0.480 125 G N 1.670 110.452 108.800 -0.030 0.000 2.225 125 G HA2 -0.136 3.824 3.960 0.000 0.000 0.264 125 G HA3 -0.136 3.824 3.960 0.000 0.000 0.264 125 G C -0.381 174.522 174.900 0.006 0.000 1.060 125 G CA 0.050 45.148 45.100 -0.002 0.000 0.833 125 G HN 0.736 nan 8.290 nan 0.000 0.498 126 Q N -1.298 118.520 119.800 0.031 0.000 2.418 126 Q HA 0.386 4.726 4.340 0.000 0.000 0.282 126 Q C -0.026 176.068 176.000 0.156 0.000 1.044 126 Q CA -1.054 54.804 55.803 0.091 0.000 0.813 126 Q CB 1.461 30.262 28.738 0.105 0.000 1.428 126 Q HN 0.443 nan 8.270 nan 0.000 0.402 127 R N 2.544 123.133 120.500 0.148 0.000 2.489 127 R HA 0.183 4.523 4.340 0.000 0.000 0.287 127 R C -1.944 174.445 176.300 0.149 0.000 1.053 127 R CA -0.909 55.260 56.100 0.115 0.000 1.036 127 R CB 0.233 30.567 30.300 0.056 0.000 0.966 127 R HN 0.283 nan 8.270 nan 0.000 0.432 128 P HA -0.088 nan 4.420 nan 0.000 0.264 128 P C -0.539 176.607 177.300 -0.256 0.000 1.193 128 P CA 0.236 63.346 63.100 0.015 0.000 0.763 128 P CB 0.430 32.173 31.700 0.072 0.000 0.810 129 H N 3.980 122.490 119.070 -0.934 0.000 2.998 129 H HA -0.110 4.446 4.556 0.000 0.000 0.353 129 H C 1.672 176.771 175.328 -0.382 0.000 1.099 129 H CA 0.639 56.121 56.048 -0.943 0.000 1.393 129 H CB 0.686 29.577 29.762 -1.450 0.000 1.343 129 H HN 0.587 nan 8.280 nan 0.000 0.609 130 H N 3.280 121.948 119.070 -0.670 0.000 2.545 130 H HA -0.100 4.456 4.556 0.000 0.000 0.282 130 H C 1.450 176.846 175.328 0.112 0.000 1.020 130 H CA 0.469 56.365 56.048 -0.253 0.000 1.243 130 H CB -0.250 29.333 29.762 -0.299 0.000 1.377 130 H HN 0.343 nan 8.280 nan 0.000 0.581 131 F N 1.261 121.191 119.950 -0.034 0.000 2.206 131 F HA 0.014 4.541 4.527 0.000 0.000 0.298 131 F C 2.567 178.336 175.800 -0.051 0.000 1.090 131 F CA 0.132 58.095 58.000 -0.062 0.000 1.323 131 F CB -0.751 38.207 39.000 -0.070 0.000 1.028 131 F HN 0.120 nan 8.300 nan 0.000 0.492 132 L N 0.076 121.414 121.223 0.192 0.000 1.973 132 L HA -0.140 4.200 4.340 0.000 0.000 0.208 132 L C 1.716 178.642 176.870 0.093 0.000 1.073 132 L CA 1.128 56.048 54.840 0.134 0.000 0.746 132 L CB -0.555 41.595 42.059 0.151 0.000 0.891 132 L HN 0.028 nan 8.230 nan 0.000 0.433 133 R N 0.580 121.120 120.500 0.066 0.000 4.902 133 R HA 0.078 4.418 4.340 0.000 0.000 0.201 133 R C 0.462 176.788 176.300 0.043 0.000 2.020 133 R CA 0.283 56.412 56.100 0.049 0.000 1.674 133 R CB -0.145 30.173 30.300 0.031 0.000 1.349 133 R HN 0.342 nan 8.270 nan 0.000 0.813 134 R N -0.736 119.785 120.500 0.035 0.000 2.230 134 R HA 0.076 4.416 4.340 0.000 0.000 0.165 134 R C 0.330 176.597 176.300 -0.054 0.000 0.665 134 R CA 0.246 56.342 56.100 -0.006 0.000 1.065 134 R CB 0.995 31.292 30.300 -0.005 0.000 1.439 134 R HN 0.557 nan 8.270 nan 0.000 0.460 135 G N 1.926 110.715 108.800 -0.018 0.000 2.147 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 135 G C 0.737 175.559 174.900 -0.131 0.000 1.005 135 G CA 0.323 45.403 45.100 -0.034 0.000 0.713 135 G HN 0.162 nan 8.290 nan 0.000 0.515 136 I N -0.871 119.593 120.570 -0.178 0.000 2.233 136 I HA 0.123 4.293 4.170 0.000 0.000 0.243 136 I C 1.198 177.077 176.117 -0.396 0.000 1.093 136 I CA 1.059 62.122 61.300 -0.396 0.000 1.380 136 I CB -0.606 37.067 38.000 -0.546 0.000 1.067 136 I HN 0.185 nan 8.210 nan 0.000 0.413 137 F N 1.788 121.597 119.950 -0.236 0.000 2.291 137 F HA 0.175 4.702 4.527 0.000 0.000 0.368 137 F C 1.151 176.912 175.800 -0.065 0.000 1.085 137 F CA -0.819 57.018 58.000 -0.272 0.000 1.165 137 F CB 0.189 38.809 39.000 -0.632 0.000 1.429 137 F HN -0.074 nan 8.300 nan 0.000 0.503 138 F N -0.402 119.514 119.950 -0.058 0.000 2.164 138 F HA 0.190 4.717 4.527 0.000 0.000 0.287 138 F C 1.118 176.987 175.800 0.116 0.000 1.086 138 F CA 0.029 58.035 58.000 0.010 0.000 1.249 138 F CB -0.951 38.017 39.000 -0.053 0.000 1.059 138 F HN 0.137 nan 8.300 nan 0.000 0.490 139 S N 0.064 115.341 115.700 -0.705 0.000 2.681 139 S HA 0.572 5.042 4.470 0.000 0.000 0.270 139 S C -0.727 173.917 174.600 0.074 0.000 1.209 139 S CA -0.011 58.042 58.200 -0.245 0.000 0.988 139 S CB 1.149 64.104 63.200 -0.408 0.000 1.006 139 S HN 0.847 nan 8.310 nan 0.000 0.558 140 H N -1.482 117.634 119.070 0.076 0.000 2.863 140 H HA 0.721 5.277 4.556 0.000 0.000 0.274 140 H C -1.456 173.901 175.328 0.049 0.000 1.457 140 H CA -1.258 54.800 56.048 0.016 0.000 1.151 140 H CB 0.932 30.670 29.762 -0.041 0.000 1.844 140 H HN 0.687 nan 8.280 nan 0.000 0.562 141 R N 1.201 121.610 120.500 -0.153 0.000 2.523 141 R HA 0.289 4.630 4.340 0.000 0.000 0.278 141 R C -1.513 174.804 176.300 0.028 0.000 1.150 141 R CA -0.680 55.313 56.100 -0.178 0.000 0.987 141 R CB 1.493 31.760 30.300 -0.056 0.000 1.232 141 R HN 0.928 nan 8.270 nan 0.000 0.424 145 Q N 1.279 121.046 119.800 -0.055 0.000 2.050 145 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 145 Q C 1.911 177.831 176.000 -0.134 0.000 0.980 145 Q CA 1.772 57.535 55.803 -0.066 0.000 0.840 145 Q CB 0.134 28.841 28.738 -0.051 0.000 0.898 145 Q HN 0.100 nan 8.270 nan 0.000 0.424 146 V N 1.466 121.230 119.914 -0.251 0.000 2.287 146 V HA -0.292 3.828 4.120 0.000 0.000 0.248 146 V C 2.301 178.150 176.094 -0.408 0.000 1.053 146 V CA 1.712 63.717 62.300 -0.492 0.000 1.027 146 V CB -0.703 30.628 31.823 -0.819 0.000 0.646 146 V HN 0.331 nan 8.190 nan 0.000 0.447 147 L N -0.168 120.892 121.223 -0.271 0.000 2.083 147 L HA -0.200 4.140 4.340 0.000 0.000 0.209 147 L C 2.415 179.296 176.870 0.018 0.000 1.083 147 L CA 1.601 56.397 54.840 -0.074 0.000 0.752 147 L CB -0.831 41.213 42.059 -0.025 0.000 0.899 147 L HN 0.331 nan 8.230 nan 0.000 0.433 148 D N 0.277 120.667 120.400 -0.017 0.000 2.104 148 D HA -0.188 4.452 4.640 0.000 0.000 0.194 148 D C 2.239 178.557 176.300 0.030 0.000 0.994 148 D CA 1.644 55.650 54.000 0.010 0.000 0.830 148 D CB -0.122 40.677 40.800 -0.002 0.000 0.959 148 D HN 0.331 nan 8.370 nan 0.000 0.452 149 A N -0.132 122.702 122.820 0.023 0.000 1.877 149 A HA -0.212 4.108 4.320 0.000 0.000 0.216 149 A C 2.225 179.899 177.584 0.150 0.000 1.186 149 A CA 1.230 53.310 52.037 0.071 0.000 0.620 149 A CB -1.011 18.029 19.000 0.067 0.000 0.822 149 A HN 0.272 nan 8.150 nan 0.000 0.443 150 Y N 0.807 121.127 120.300 0.033 0.000 2.089 150 Y HA -0.193 4.358 4.550 0.000 0.000 0.282 150 Y C 2.340 178.305 175.900 0.110 0.000 1.139 150 Y CA 2.137 60.317 58.100 0.133 0.000 1.123 150 Y CB -0.641 37.922 38.460 0.170 0.000 0.980 150 Y HN 0.492 nan 8.280 nan 0.000 0.493 151 E N -0.298 119.953 120.200 0.085 0.000 2.147 151 E HA -0.239 4.111 4.350 0.000 0.000 0.199 151 E C 0.866 177.434 176.600 -0.053 0.000 1.005 151 E CA 1.262 57.655 56.400 -0.011 0.000 0.810 151 E CB -0.263 29.467 29.700 0.050 0.000 0.736 151 E HN 0.457 nan 8.360 nan 0.000 0.460 152 N N 1.003 119.693 118.700 -0.017 0.000 2.389 152 N HA 0.029 4.769 4.740 0.000 0.000 0.237 152 N C -0.719 174.776 175.510 -0.026 0.000 1.148 152 N CA 0.171 53.211 53.050 -0.015 0.000 0.854 152 N CB 0.471 38.963 38.487 0.008 0.000 1.115 152 N HN 0.106 nan 8.380 nan 0.000 0.492 153 K N 0.286 120.638 120.400 -0.081 0.000 3.071 153 K HA -0.208 4.112 4.320 0.000 0.000 0.262 153 K C -0.689 175.911 176.600 -0.001 0.000 0.977 153 K CA 0.887 57.125 56.287 -0.081 0.000 0.721 153 K CB -1.091 31.373 32.500 -0.059 0.000 1.293 153 K HN 0.326 nan 8.250 nan 0.000 0.475 154 K N 0.987 121.420 120.400 0.054 0.000 2.450 154 K HA 0.270 4.591 4.320 0.000 0.000 0.257 154 K C -2.322 174.410 176.600 0.219 0.000 0.953 154 K CA -1.993 54.359 56.287 0.109 0.000 0.844 154 K CB 1.944 34.499 32.500 0.092 0.000 1.103 154 K HN -0.083 nan 8.250 nan 0.000 0.429 155 P HA 0.036 nan 4.420 nan 0.000 0.269 155 P C -0.894 176.571 177.300 0.275 0.000 1.215 155 P CA -0.052 63.191 63.100 0.238 0.000 0.780 155 P CB 0.393 32.182 31.700 0.149 0.000 0.898 156 F N 0.438 120.440 119.950 0.087 0.000 2.675 156 F HA 0.790 5.317 4.527 0.000 0.000 0.324 156 F C -1.183 174.676 175.800 0.099 0.000 1.106 156 F CA -1.471 56.538 58.000 0.016 0.000 0.970 156 F CB 1.202 40.127 39.000 -0.124 0.000 1.385 156 F HN 0.457 nan 8.300 nan 0.000 0.489 157 Y N -0.214 120.054 120.300 -0.053 0.000 2.615 157 Y HA 0.827 5.377 4.550 0.000 0.000 0.341 157 Y C -2.067 173.842 175.900 0.014 0.000 1.089 157 Y CA -1.830 56.196 58.100 -0.123 0.000 1.049 157 Y CB 1.436 39.934 38.460 0.062 0.000 1.296 157 Y HN 0.742 nan 8.280 nan 0.000 0.470 158 L N 2.730 124.009 121.223 0.092 0.000 2.331 158 L HA 0.496 4.836 4.340 0.000 0.000 0.275 158 L C -1.324 175.667 176.870 0.201 0.000 1.022 158 L CA -1.118 53.738 54.840 0.028 0.000 0.812 158 L CB 1.706 43.768 42.059 0.004 0.000 1.257 158 L HN 0.747 nan 8.230 nan 0.000 0.435 159 Y N 1.439 121.717 120.300 -0.037 0.000 2.421 159 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 159 Y C -0.766 175.137 175.900 0.006 0.000 0.996 159 Y CA -0.837 57.297 58.100 0.057 0.000 1.046 159 Y CB 2.091 40.613 38.460 0.103 0.000 1.226 159 Y HN 0.594 nan 8.280 nan 0.000 0.445 160 T N 3.140 117.551 114.554 -0.238 0.000 2.792 160 T HA 0.850 5.200 4.350 0.000 0.000 0.303 160 T C -0.971 173.620 174.700 -0.181 0.000 1.310 160 T CA 0.007 61.865 62.100 -0.403 0.000 1.007 160 T CB 1.421 70.160 68.868 -0.215 0.000 1.335 160 T HN 1.277 nan 8.240 nan 0.000 0.504 161 G N 0.714 109.437 108.800 -0.128 0.000 2.749 161 G HA2 0.768 4.729 3.960 0.000 0.000 0.300 161 G HA3 0.768 4.729 3.960 0.000 0.000 0.300 161 G C -1.737 173.198 174.900 0.057 0.000 1.352 161 G CA -0.713 44.395 45.100 0.014 0.000 0.789 161 G HN 0.748 nan 8.290 nan 0.000 0.509 162 R N -1.057 119.472 120.500 0.048 0.000 2.644 162 R HA 0.501 4.841 4.340 0.000 0.000 0.257 162 R C -0.753 175.538 176.300 -0.015 0.000 1.082 162 R CA -0.410 55.709 56.100 0.032 0.000 0.927 162 R CB 1.371 31.728 30.300 0.096 0.000 1.258 162 R HN 1.052 nan 8.270 nan 0.000 0.459 163 G N 4.014 112.787 108.800 -0.045 0.000 2.391 163 G HA2 0.345 4.305 3.960 0.000 0.000 0.305 163 G HA3 0.345 4.305 3.960 0.000 0.000 0.305 163 G C -2.330 172.532 174.900 -0.063 0.000 1.072 163 G CA -1.272 43.796 45.100 -0.053 0.000 1.016 163 G HN 0.349 nan 8.290 nan 0.000 0.418 164 P HA -0.050 nan 4.420 nan 0.000 0.257 164 P C 0.110 177.379 177.300 -0.052 0.000 1.153 164 P CA 0.700 63.763 63.100 -0.062 0.000 0.762 164 P CB 0.687 32.357 31.700 -0.049 0.000 0.743 165 S N 2.287 117.949 115.700 -0.063 0.000 2.472 165 S HA 0.295 4.765 4.470 0.000 0.000 0.303 165 S C 1.245 175.820 174.600 -0.041 0.000 1.099 165 S CA -0.399 57.775 58.200 -0.044 0.000 1.077 165 S CB 0.821 63.993 63.200 -0.045 0.000 1.031 165 S HN 0.312 nan 8.310 nan 0.000 0.487 166 S N 2.957 118.640 115.700 -0.028 0.000 2.496 166 S HA 0.128 4.598 4.470 0.000 0.000 0.224 166 S C 0.639 175.211 174.600 -0.047 0.000 0.996 166 S CA 0.446 58.627 58.200 -0.031 0.000 0.927 166 S CB -0.175 63.016 63.200 -0.016 0.000 0.774 166 S HN 0.744 nan 8.310 nan 0.000 0.524 167 E N 1.006 121.177 120.200 -0.049 0.000 2.561 167 E HA 0.614 4.964 4.350 0.000 0.000 0.254 167 E C 0.383 176.917 176.600 -0.111 0.000 1.213 167 E CA -0.239 56.106 56.400 -0.093 0.000 0.995 167 E CB 0.580 30.238 29.700 -0.071 0.000 1.233 167 E HN 0.311 nan 8.360 nan 0.000 0.556 171 V N -1.443 118.412 119.914 -0.098 0.000 2.453 171 V HA -0.147 3.974 4.120 0.000 0.000 0.252 171 V C 2.138 177.953 176.094 -0.465 0.000 1.068 171 V CA 2.188 64.361 62.300 -0.211 0.000 1.070 171 V CB -1.446 30.281 31.823 -0.160 0.000 0.664 171 V HN 0.986 nan 8.190 nan 0.000 0.461 172 G N -0.355 107.956 108.800 -0.816 0.000 2.440 172 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 172 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 172 G C 1.282 175.794 174.900 -0.645 0.000 1.154 172 G CA 1.164 45.398 45.100 -1.444 0.000 0.767 172 G HN 0.719 nan 8.290 nan 0.000 0.552 173 H N -0.159 118.678 119.070 -0.388 0.000 2.543 173 H HA 0.108 4.664 4.556 0.000 0.000 0.286 173 H C 2.357 177.682 175.328 -0.006 0.000 1.037 173 H CA 0.115 56.035 56.048 -0.214 0.000 1.250 173 H CB 0.051 29.680 29.762 -0.221 0.000 1.373 173 H HN 0.279 nan 8.280 nan 0.000 0.580 174 L N -0.002 121.257 121.223 0.059 0.000 2.270 174 L HA -0.112 4.228 4.340 0.000 0.000 0.210 174 L C 1.803 178.809 176.870 0.225 0.000 1.104 174 L CA -0.046 54.921 54.840 0.213 0.000 0.804 174 L CB -0.082 42.058 42.059 0.136 0.000 0.937 174 L HN 0.317 nan 8.230 nan 0.000 0.450 175 I N 0.756 121.344 120.570 0.031 0.000 2.087 175 I HA -0.227 3.943 4.170 0.000 0.000 0.240 175 I C 0.075 176.328 176.117 0.228 0.000 1.054 175 I CA 2.117 63.458 61.300 0.068 0.000 1.311 175 I CB -2.645 35.151 38.000 -0.341 0.000 1.024 175 I HN 0.172 nan 8.210 nan 0.000 0.402 176 P HA -0.162 nan 4.420 nan 0.000 0.215 176 P C 1.979 179.287 177.300 0.013 0.000 1.157 176 P CA 1.591 64.680 63.100 -0.017 0.000 0.868 176 P CB -0.170 31.301 31.700 -0.382 0.000 0.788 177 F N -1.158 118.953 119.950 0.268 0.000 2.146 177 F HA -0.093 4.434 4.527 0.000 0.000 0.298 177 F C 2.354 178.327 175.800 0.289 0.000 1.096 177 F CA 0.924 59.141 58.000 0.360 0.000 1.275 177 F CB -1.474 37.728 39.000 0.337 0.000 1.008 177 F HN -0.169 nan 8.300 nan 0.000 0.480 178 I N -1.122 119.696 120.570 0.412 0.000 2.163 178 I HA -0.342 3.829 4.170 0.000 0.000 0.243 178 I C 2.415 178.671 176.117 0.232 0.000 1.085 178 I CA 1.401 62.873 61.300 0.288 0.000 1.347 178 I CB -0.516 37.692 38.000 0.347 0.000 1.044 178 I HN 0.038 nan 8.210 nan 0.000 0.408 179 F N 1.682 121.716 119.950 0.140 0.000 2.134 179 F HA -0.234 4.293 4.527 0.000 0.000 0.299 179 F C 2.625 178.456 175.800 0.053 0.000 1.097 179 F CA 1.978 59.951 58.000 -0.046 0.000 1.264 179 F CB -0.769 38.214 39.000 -0.027 0.000 1.001 179 F HN -0.012 nan 8.300 nan 0.000 0.479 180 T N 0.415 115.050 114.554 0.136 0.000 2.788 180 T HA -0.196 4.154 4.350 0.000 0.000 0.268 180 T C 2.144 176.970 174.700 0.210 0.000 1.044 180 T CA 1.337 63.501 62.100 0.106 0.000 1.139 180 T CB -0.271 68.734 68.868 0.228 0.000 0.867 180 T HN 0.091 nan 8.240 nan 0.000 0.454 181 K N -0.029 120.549 120.400 0.297 0.000 2.057 181 K HA -0.145 4.175 4.320 0.000 0.000 0.207 181 K C 2.133 178.770 176.600 0.061 0.000 1.049 181 K CA 1.272 57.634 56.287 0.124 0.000 0.931 181 K CB -0.450 31.902 32.500 -0.245 0.000 0.714 181 K HN 0.489 nan 8.250 nan 0.000 0.440 182 W N 1.881 123.109 121.300 -0.120 0.000 2.354 182 W HA -0.182 4.478 4.660 0.000 0.000 0.315 182 W C 1.900 178.315 176.519 -0.173 0.000 1.206 182 W CA 1.575 58.832 57.345 -0.146 0.000 1.290 182 W CB -0.608 28.728 29.460 -0.206 0.000 1.152 182 W HN 0.007 nan 8.180 nan 0.000 0.489 183 L N 0.268 121.277 121.223 -0.356 0.000 2.043 183 L HA -0.324 4.017 4.340 0.000 0.000 0.212 183 L C 2.754 179.500 176.870 -0.207 0.000 1.075 183 L CA 2.139 56.747 54.840 -0.386 0.000 0.752 183 L CB -1.191 40.696 42.059 -0.286 0.000 0.891 183 L HN 0.177 nan 8.230 nan 0.000 0.432 184 Q N -0.087 119.640 119.800 -0.122 0.000 2.084 184 Q HA -0.238 4.103 4.340 0.000 0.000 0.202 184 Q C 1.771 177.704 176.000 -0.112 0.000 0.978 184 Q CA 1.916 57.683 55.803 -0.059 0.000 0.844 184 Q CB 0.082 28.867 28.738 0.079 0.000 0.898 184 Q HN 0.479 nan 8.270 nan 0.000 0.426 185 D N -0.174 120.123 120.400 -0.172 0.000 2.084 185 D HA -0.159 4.481 4.640 0.000 0.000 0.194 185 D C 2.005 178.129 176.300 -0.292 0.000 0.990 185 D CA 1.882 55.770 54.000 -0.187 0.000 0.826 185 D CB -0.346 40.360 40.800 -0.156 0.000 0.971 185 D HN 0.370 nan 8.370 nan 0.000 0.453 186 V N -1.433 118.136 119.914 -0.574 0.000 2.515 186 V HA -0.151 3.969 4.120 0.000 0.000 0.250 186 V C 1.969 177.707 176.094 -0.594 0.000 1.058 186 V CA 1.386 63.282 62.300 -0.674 0.000 1.064 186 V CB -0.892 30.237 31.823 -1.157 0.000 0.675 186 V HN -0.045 nan 8.190 nan 0.000 0.461 187 F N 0.680 120.408 119.950 -0.371 0.000 2.656 187 F HA 0.364 4.891 4.527 0.000 0.000 0.291 187 F C 1.318 177.004 175.800 -0.190 0.000 1.122 187 F CA 0.218 58.005 58.000 -0.354 0.000 1.427 187 F CB -0.486 38.197 39.000 -0.529 0.000 1.125 187 F HN 0.383 nan 8.300 nan 0.000 0.583 188 N N 0.641 119.322 118.700 -0.031 0.000 2.727 188 N HA -0.165 4.576 4.740 0.000 0.000 0.251 188 N C -0.916 174.563 175.510 -0.051 0.000 1.040 188 N CA 0.660 53.695 53.050 -0.024 0.000 0.712 188 N CB -1.064 37.434 38.487 0.018 0.000 0.912 188 N HN 0.124 nan 8.380 nan 0.000 0.545 189 V N -2.653 117.167 119.914 -0.157 0.000 2.881 189 V HA 0.886 5.006 4.120 0.000 0.000 0.316 189 V C -2.053 173.963 176.094 -0.129 0.000 1.070 189 V CA -2.126 60.022 62.300 -0.254 0.000 0.976 189 V CB 1.783 33.150 31.823 -0.759 0.000 1.038 189 V HN 0.001 nan 8.190 nan 0.000 0.446 190 P HA 0.441 nan 4.420 nan 0.000 0.270 190 P C -1.065 176.278 177.300 0.073 0.000 1.223 190 P CA -0.127 62.981 63.100 0.012 0.000 0.785 190 P CB 0.499 32.216 31.700 0.028 0.000 0.923 191 L N 2.354 123.613 121.223 0.060 0.000 2.455 191 L HA 0.600 4.941 4.340 0.000 0.000 0.264 191 L C -1.365 175.540 176.870 0.058 0.000 0.968 191 L CA -0.895 53.995 54.840 0.083 0.000 0.827 191 L CB 2.027 44.092 42.059 0.009 0.000 1.317 191 L HN 0.217 nan 8.230 nan 0.000 0.407 192 V N 2.721 122.710 119.914 0.126 0.000 2.495 192 V HA 0.710 4.830 4.120 0.000 0.000 0.298 192 V C -0.481 175.691 176.094 0.130 0.000 1.031 192 V CA -0.524 61.830 62.300 0.089 0.000 0.871 192 V CB 1.602 33.399 31.823 -0.043 0.000 0.988 192 V HN 0.697 nan 8.190 nan 0.000 0.432 193 I N 4.395 124.914 120.570 -0.085 0.000 2.410 193 I HA 0.468 4.639 4.170 0.000 0.000 0.286 193 I C 0.078 175.886 176.117 -0.514 0.000 1.009 193 I CA -0.280 60.914 61.300 -0.175 0.000 1.111 193 I CB 1.751 39.603 38.000 -0.248 0.000 1.262 193 I HN 0.876 nan 8.210 nan 0.000 0.443 197 D N 1.515 121.988 120.400 0.122 0.000 2.178 197 D HA -0.148 4.492 4.640 0.000 0.000 0.202 197 D C 1.477 177.868 176.300 0.151 0.000 0.974 197 D CA 1.711 55.785 54.000 0.123 0.000 0.841 197 D CB -0.192 40.703 40.800 0.157 0.000 0.953 197 D HN 0.584 nan 8.370 nan 0.000 0.478 198 D N 0.952 121.461 120.400 0.182 0.000 2.144 198 D HA -0.239 4.401 4.640 0.000 0.000 0.199 198 D C 1.836 178.201 176.300 0.108 0.000 0.984 198 D CA 1.202 55.320 54.000 0.197 0.000 0.834 198 D CB -0.755 40.211 40.800 0.277 0.000 0.955 198 D HN 0.466 nan 8.370 nan 0.000 0.465 199 E N 0.706 120.832 120.200 -0.123 0.000 2.031 199 E HA -0.218 4.133 4.350 0.000 0.000 0.193 199 E C 1.759 178.390 176.600 0.051 0.000 0.994 199 E CA 1.015 57.178 56.400 -0.395 0.000 0.800 199 E CB 0.148 29.375 29.700 -0.788 0.000 0.752 199 E HN 0.022 nan 8.360 nan 0.000 0.447 200 K N 0.205 120.631 120.400 0.042 0.000 2.063 200 K HA -0.197 4.123 4.320 0.000 0.000 0.208 200 K C 2.094 178.779 176.600 0.141 0.000 1.048 200 K CA 1.217 57.560 56.287 0.093 0.000 0.928 200 K CB -0.888 31.648 32.500 0.060 0.000 0.713 200 K HN 0.337 nan 8.250 nan 0.000 0.442 201 Y N 1.838 122.162 120.300 0.041 0.000 2.165 201 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 201 Y C 1.989 177.892 175.900 0.004 0.000 1.155 201 Y CA 1.375 59.492 58.100 0.028 0.000 1.164 201 Y CB -0.381 38.093 38.460 0.023 0.000 0.978 201 Y HN -0.072 nan 8.280 nan 0.000 0.513 202 L N -1.670 119.512 121.223 -0.068 0.000 2.141 202 L HA -0.215 4.125 4.340 0.000 0.000 0.209 202 L C 2.260 178.920 176.870 -0.350 0.000 1.094 202 L CA 0.922 55.590 54.840 -0.288 0.000 0.763 202 L CB -0.509 41.382 42.059 -0.279 0.000 0.908 202 L HN 0.411 nan 8.230 nan 0.000 0.437 203 W N -0.001 121.181 121.300 -0.196 0.000 2.683 203 W HA 0.095 4.755 4.660 0.000 0.000 0.267 203 W C 1.068 177.519 176.519 -0.114 0.000 1.243 203 W CA 0.064 57.326 57.345 -0.138 0.000 1.380 203 W CB 0.573 29.967 29.460 -0.110 0.000 1.063 203 W HN -0.073 nan 8.180 nan 0.000 0.599 204 K N 0.548 121.000 120.400 0.088 0.000 2.258 204 K HA 0.143 4.464 4.320 0.000 0.000 0.236 204 K C -0.829 175.748 176.600 -0.039 0.000 1.008 204 K CA -0.565 55.744 56.287 0.037 0.000 0.869 204 K CB 0.891 33.425 32.500 0.057 0.000 1.171 204 K HN -0.331 nan 8.250 nan 0.000 0.447 205 D N 1.814 122.205 120.400 -0.016 0.000 2.517 205 D HA 0.270 4.910 4.640 0.000 0.000 0.220 205 D C -0.918 175.387 176.300 0.007 0.000 1.158 205 D CA 0.000 53.986 54.000 -0.024 0.000 0.992 205 D CB -0.655 40.139 40.800 -0.009 0.000 1.058 205 D HN 0.267 nan 8.370 nan 0.000 0.516 206 L N 1.348 122.583 121.223 0.020 0.000 2.434 206 L HA 0.437 4.777 4.340 0.000 0.000 0.260 206 L C 0.639 177.623 176.870 0.190 0.000 0.983 206 L CA -1.103 53.792 54.840 0.093 0.000 0.820 206 L CB 2.206 44.338 42.059 0.120 0.000 1.361 206 L HN 0.133 nan 8.230 nan 0.000 0.410 207 T N -1.623 113.038 114.554 0.179 0.000 2.849 207 T HA 0.242 4.592 4.350 0.000 0.000 0.284 207 T C 0.891 175.724 174.700 0.221 0.000 1.004 207 T CA -0.542 61.689 62.100 0.217 0.000 1.021 207 T CB 1.136 70.069 68.868 0.108 0.000 1.013 207 T HN 0.463 nan 8.240 nan 0.000 0.527 208 L N 0.638 121.880 121.223 0.032 0.000 2.042 208 L HA -0.048 4.292 4.340 0.000 0.000 0.210 208 L C 2.242 179.103 176.870 -0.014 0.000 1.076 208 L CA 1.910 56.626 54.840 -0.206 0.000 0.749 208 L CB -0.891 40.907 42.059 -0.434 0.000 0.893 208 L HN 0.743 nan 8.230 nan 0.000 0.432 209 D N -1.107 119.304 120.400 0.019 0.000 2.144 209 D HA -0.202 4.439 4.640 0.000 0.000 0.199 209 D C 2.110 178.479 176.300 0.114 0.000 0.984 209 D CA 1.217 55.261 54.000 0.074 0.000 0.834 209 D CB 0.035 40.866 40.800 0.050 0.000 0.955 209 D HN 0.545 nan 8.370 nan 0.000 0.465 210 Q N 0.472 120.328 119.800 0.094 0.000 2.079 210 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 210 Q C 2.284 178.337 176.000 0.087 0.000 0.974 210 Q CA 1.219 57.070 55.803 0.081 0.000 0.840 210 Q CB -0.087 28.695 28.738 0.073 0.000 0.898 210 Q HN 0.180 nan 8.270 nan 0.000 0.430 211 A N 0.529 123.424 122.820 0.124 0.000 1.883 211 A HA -0.247 4.073 4.320 0.000 0.000 0.217 211 A C 1.942 179.595 177.584 0.115 0.000 1.186 211 A CA 1.557 53.669 52.037 0.125 0.000 0.624 211 A CB -0.979 18.130 19.000 0.182 0.000 0.822 211 A HN 0.509 nan 8.150 nan 0.000 0.444 212 Y N 0.968 121.275 120.300 0.012 0.000 2.224 212 Y HA -0.085 4.465 4.550 0.000 0.000 0.289 212 Y C 2.447 178.346 175.900 -0.003 0.000 1.146 212 Y CA 1.307 59.408 58.100 0.002 0.000 1.182 212 Y CB -0.837 37.620 38.460 -0.006 0.000 0.983 212 Y HN 0.221 nan 8.280 nan 0.000 0.524 213 G N -0.208 108.571 108.800 -0.035 0.000 2.418 213 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 213 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 213 G C 1.356 176.172 174.900 -0.140 0.000 1.158 213 G CA 1.157 46.189 45.100 -0.113 0.000 0.771 213 G HN 0.386 nan 8.290 nan 0.000 0.545 214 D N 0.941 121.293 120.400 -0.081 0.000 2.178 214 D HA -0.015 4.626 4.640 0.000 0.000 0.201 214 D C 2.758 178.985 176.300 -0.122 0.000 0.980 214 D CA 1.105 55.057 54.000 -0.079 0.000 0.842 214 D CB -0.355 40.422 40.800 -0.038 0.000 0.948 214 D HN 0.323 nan 8.370 nan 0.000 0.472 215 A N 0.506 123.232 122.820 -0.156 0.000 1.873 215 A HA -0.117 4.203 4.320 0.000 0.000 0.215 215 A C 2.494 179.928 177.584 -0.251 0.000 1.186 215 A CA 1.101 53.027 52.037 -0.186 0.000 0.616 215 A CB -0.678 18.221 19.000 -0.170 0.000 0.823 215 A HN 0.147 nan 8.150 nan 0.000 0.442 216 V N 0.217 119.917 119.914 -0.357 0.000 2.407 216 V HA -0.189 3.931 4.120 0.000 0.000 0.248 216 V C 2.549 178.522 176.094 -0.202 0.000 1.055 216 V CA 2.021 64.135 62.300 -0.310 0.000 1.049 216 V CB -0.679 30.923 31.823 -0.368 0.000 0.662 216 V HN 0.486 nan 8.190 nan 0.000 0.455 217 E N 0.346 120.443 120.200 -0.171 0.000 2.046 217 E HA -0.143 4.207 4.350 0.000 0.000 0.190 217 E C 2.090 178.612 176.600 -0.130 0.000 0.982 217 E CA 1.048 57.371 56.400 -0.128 0.000 0.800 217 E CB -0.491 29.149 29.700 -0.099 0.000 0.756 217 E HN 0.679 nan 8.360 nan 0.000 0.449 218 N N 0.638 119.256 118.700 -0.136 0.000 2.289 218 N HA -0.135 4.605 4.740 0.000 0.000 0.184 218 N C 1.783 177.181 175.510 -0.185 0.000 1.016 218 N CA 0.716 53.681 53.050 -0.142 0.000 0.872 218 N CB 0.006 38.410 38.487 -0.138 0.000 0.973 218 N HN 0.067 nan 8.380 nan 0.000 0.433 219 A N 1.740 124.440 122.820 -0.201 0.000 1.940 219 A HA -0.181 4.139 4.320 0.000 0.000 0.219 219 A C 2.058 179.491 177.584 -0.252 0.000 1.176 219 A CA 1.323 53.216 52.037 -0.240 0.000 0.631 219 A CB -0.255 18.612 19.000 -0.221 0.000 0.814 219 A HN 0.224 nan 8.150 nan 0.000 0.446 220 K N -0.318 119.963 120.400 -0.198 0.000 2.057 220 K HA -0.134 4.187 4.320 0.000 0.000 0.207 220 K C 1.545 178.031 176.600 -0.189 0.000 1.049 220 K CA 1.415 57.589 56.287 -0.187 0.000 0.931 220 K CB -0.235 32.181 32.500 -0.139 0.000 0.714 220 K HN 0.461 nan 8.250 nan 0.000 0.440 221 D N 0.927 121.242 120.400 -0.142 0.000 2.117 221 D HA -0.141 4.499 4.640 0.000 0.000 0.197 221 D C 1.961 178.215 176.300 -0.076 0.000 0.987 221 D CA 1.145 55.118 54.000 -0.044 0.000 0.829 221 D CB -0.067 40.752 40.800 0.032 0.000 0.961 221 D HN 0.190 nan 8.370 nan 0.000 0.460 222 I N 0.882 121.306 120.570 -0.244 0.000 2.252 222 I HA -0.221 3.949 4.170 0.000 0.000 0.245 222 I C 2.470 178.526 176.117 -0.102 0.000 1.102 222 I CA 0.695 61.801 61.300 -0.323 0.000 1.385 222 I CB -0.098 37.617 38.000 -0.475 0.000 1.064 222 I HN -0.064 nan 8.210 nan 0.000 0.414 223 I N 0.791 121.204 120.570 -0.261 0.000 2.286 223 I HA -0.275 3.895 4.170 0.000 0.000 0.248 223 I C 2.744 178.758 176.117 -0.172 0.000 1.115 223 I CA 1.190 62.272 61.300 -0.363 0.000 1.392 223 I CB -0.464 37.151 38.000 -0.641 0.000 1.065 223 I HN 0.177 nan 8.210 nan 0.000 0.418 224 A N -0.196 122.523 122.820 -0.168 0.000 2.032 224 A HA -0.257 4.063 4.320 0.000 0.000 0.221 224 A C 2.305 179.848 177.584 -0.068 0.000 1.165 224 A CA 1.727 53.659 52.037 -0.176 0.000 0.645 224 A CB -1.245 17.500 19.000 -0.424 0.000 0.807 224 A HN 0.583 nan 8.150 nan 0.000 0.453 225 C N -1.582 117.700 119.300 -0.031 0.000 2.449 225 C HA 0.305 4.765 4.460 0.000 0.000 0.283 225 C C 2.112 176.942 174.990 -0.266 0.000 1.453 225 C CA 0.674 59.628 59.018 -0.108 0.000 1.779 225 C CB -1.383 26.245 27.740 -0.187 0.000 1.779 225 C HN 1.135 nan 8.230 nan 0.000 0.546 226 G N -0.914 107.767 108.800 -0.197 0.000 2.159 226 G HA2 -0.216 3.745 3.960 0.000 0.000 0.227 226 G HA3 -0.216 3.745 3.960 0.000 0.000 0.227 226 G C 0.009 174.853 174.900 -0.092 0.000 0.986 226 G CA -0.479 44.542 45.100 -0.132 0.000 0.651 226 G HN 0.377 nan 8.290 nan 0.000 0.523 227 F N 1.675 121.678 119.950 0.088 0.000 2.629 227 F HA 0.317 4.844 4.527 0.000 0.000 0.369 227 F C 1.110 177.053 175.800 0.237 0.000 1.125 227 F CA 0.099 58.187 58.000 0.148 0.000 1.330 227 F CB 0.421 39.513 39.000 0.153 0.000 1.071 227 F HN 0.083 nan 8.300 nan 0.000 0.595 228 D N 3.221 123.823 120.400 0.336 0.000 2.417 228 D HA -0.031 4.609 4.640 0.000 0.000 0.250 228 D C 0.995 177.376 176.300 0.134 0.000 1.166 228 D CA 0.197 54.311 54.000 0.190 0.000 0.881 228 D CB 0.569 41.427 40.800 0.097 0.000 1.164 228 D HN 0.613 nan 8.370 nan 0.000 0.467 229 I N 3.781 124.315 120.570 -0.060 0.000 2.756 229 I HA -0.182 3.989 4.170 0.000 0.000 0.262 229 I C 1.092 177.000 176.117 -0.348 0.000 1.225 229 I CA 0.502 61.453 61.300 -0.581 0.000 1.472 229 I CB 0.095 37.667 38.000 -0.714 0.000 1.094 229 I HN 0.331 nan 8.210 nan 0.000 0.454 230 N N 1.900 120.503 118.700 -0.161 0.000 2.461 230 N HA -0.047 4.693 4.740 0.000 0.000 0.188 230 N C 0.519 175.972 175.510 -0.095 0.000 1.134 230 N CA 0.620 53.596 53.050 -0.123 0.000 0.878 230 N CB 0.191 38.629 38.487 -0.081 0.000 0.972 230 N HN 0.608 nan 8.380 nan 0.000 0.456 231 K N -1.506 118.856 120.400 -0.063 0.000 2.702 231 K HA 0.191 4.511 4.320 0.000 0.000 0.182 231 K C -0.716 175.885 176.600 0.001 0.000 1.167 231 K CA -0.361 55.900 56.287 -0.044 0.000 1.128 231 K CB -0.003 32.482 32.500 -0.025 0.000 0.838 231 K HN -0.278 nan 8.250 nan 0.000 0.491 232 T N 1.748 116.320 114.554 0.029 0.000 2.847 232 T HA 0.369 4.719 4.350 0.000 0.000 0.291 232 T C -1.838 172.968 174.700 0.176 0.000 0.998 232 T CA -0.509 61.657 62.100 0.111 0.000 0.967 232 T CB 0.784 69.812 68.868 0.266 0.000 0.954 232 T HN 0.238 nan 8.240 nan 0.000 0.441 233 F N 5.175 125.095 119.950 -0.050 0.000 2.375 233 F HA 0.631 5.159 4.527 0.000 0.000 0.361 233 F C -0.938 174.885 175.800 0.038 0.000 1.117 233 F CA -1.864 56.112 58.000 -0.040 0.000 1.037 233 F CB 0.296 39.184 39.000 -0.185 0.000 1.192 233 F HN 0.448 nan 8.300 nan 0.000 0.452 234 I N 8.356 128.741 120.570 -0.309 0.000 2.321 234 I HA 0.316 4.486 4.170 0.000 0.000 0.291 234 I C -0.933 174.792 176.117 -0.653 0.000 0.998 234 I CA -0.763 60.280 61.300 -0.427 0.000 1.227 234 I CB 0.860 38.731 38.000 -0.216 0.000 1.368 234 I HN 0.511 nan 8.210 nan 0.000 0.466 235 F N 3.932 123.439 119.950 -0.740 0.000 2.565 235 F HA 0.656 5.184 4.527 0.000 0.000 0.313 235 F C -0.239 175.452 175.800 -0.182 0.000 1.091 235 F CA -1.107 56.539 58.000 -0.590 0.000 0.915 235 F CB 1.431 39.864 39.000 -0.944 0.000 1.208 235 F HN 0.315 nan 8.300 nan 0.000 0.453 236 S N 1.967 117.757 115.700 0.151 0.000 2.537 236 S HA 0.206 4.677 4.470 0.000 0.000 0.275 236 S C 0.534 175.340 174.600 0.343 0.000 1.272 236 S CA -0.408 57.911 58.200 0.199 0.000 1.050 236 S CB 0.655 64.077 63.200 0.370 0.000 0.961 236 S HN 0.750 nan 8.310 nan 0.000 0.496 237 D N 3.741 124.313 120.400 0.286 0.000 2.097 237 D HA -0.094 4.546 4.640 0.000 0.000 0.195 237 D C 1.889 178.300 176.300 0.186 0.000 0.989 237 D CA 1.387 55.559 54.000 0.286 0.000 0.827 237 D CB -0.266 40.722 40.800 0.314 0.000 0.966 237 D HN 0.610 nan 8.370 nan 0.000 0.456 238 L N 0.413 121.734 121.223 0.165 0.000 2.081 238 L HA -0.226 4.114 4.340 0.000 0.000 0.212 238 L C 2.001 178.878 176.870 0.011 0.000 1.080 238 L CA 1.255 56.131 54.840 0.060 0.000 0.754 238 L CB -0.249 41.823 42.059 0.022 0.000 0.893 238 L HN -0.043 nan 8.230 nan 0.000 0.433 239 D N -1.981 118.469 120.400 0.084 0.000 2.144 239 D HA -0.094 4.546 4.640 0.000 0.000 0.207 239 D C 0.803 177.187 176.300 0.140 0.000 0.970 239 D CA 0.432 54.478 54.000 0.076 0.000 0.853 239 D CB 0.060 40.965 40.800 0.174 0.000 1.007 239 D HN 0.032 nan 8.370 nan 0.000 0.469 245 S N 2.718 118.367 115.700 -0.084 0.000 2.593 245 S HA 0.282 4.752 4.470 0.000 0.000 0.217 245 S C 1.279 175.873 174.600 -0.009 0.000 0.966 245 S CA 0.720 58.902 58.200 -0.030 0.000 0.914 245 S CB 0.234 63.424 63.200 -0.017 0.000 0.776 245 S HN 1.087 nan 8.310 nan 0.000 0.523 246 G N -0.197 108.591 108.800 -0.020 0.000 2.692 246 G HA2 0.218 4.179 3.960 0.000 0.000 0.201 246 G HA3 0.218 4.179 3.960 0.000 0.000 0.201 246 G C 0.752 175.629 174.900 -0.037 0.000 1.063 246 G CA -0.218 44.870 45.100 -0.019 0.000 0.790 246 G HN 0.396 nan 8.290 nan 0.000 0.599 247 F N 0.847 120.690 119.950 -0.179 0.000 2.046 247 F HA -0.080 4.448 4.527 0.001 0.000 0.297 247 F C 2.342 178.122 175.800 -0.033 0.000 1.123 247 F CA 1.848 59.748 58.000 -0.167 0.000 1.199 247 F CB -0.130 38.719 39.000 -0.251 0.000 0.972 247 F HN 0.153 nan 8.300 nan 0.000 0.474 248 Y N 1.370 121.754 120.300 0.139 0.000 2.207 248 Y HA -0.240 4.311 4.550 0.000 0.000 0.287 248 Y C 2.246 178.150 175.900 0.005 0.000 1.156 248 Y CA 1.872 60.024 58.100 0.087 0.000 1.182 248 Y CB -0.660 37.837 38.460 0.061 0.000 0.979 248 Y HN 0.050 nan 8.280 nan 0.000 0.521 249 K N -0.246 120.067 120.400 -0.145 0.000 2.063 249 K HA -0.209 4.111 4.320 0.000 0.000 0.208 249 K C 1.841 178.317 176.600 -0.208 0.000 1.048 249 K CA 1.525 57.684 56.287 -0.213 0.000 0.928 249 K CB -0.242 32.212 32.500 -0.077 0.000 0.713 249 K HN 0.282 nan 8.250 nan 0.000 0.442 250 N N 0.549 119.148 118.700 -0.168 0.000 2.188 250 N HA -0.112 4.628 4.740 0.000 0.000 0.184 250 N C 1.797 177.217 175.510 -0.151 0.000 1.018 250 N CA 0.802 53.779 53.050 -0.122 0.000 0.858 250 N CB -0.268 38.140 38.487 -0.132 0.000 0.989 250 N HN -0.053 nan 8.380 nan 0.000 0.426 251 V N 0.603 120.382 119.914 -0.226 0.000 2.295 251 V HA -0.173 3.947 4.120 0.000 0.000 0.246 251 V C 2.368 178.369 176.094 -0.154 0.000 1.049 251 V CA 1.174 63.389 62.300 -0.141 0.000 1.024 251 V CB -0.457 31.361 31.823 -0.009 0.000 0.648 251 V HN 0.066 nan 8.190 nan 0.000 0.447 252 V N -0.434 119.276 119.914 -0.340 0.000 2.343 252 V HA -0.278 3.843 4.120 0.000 0.000 0.247 252 V C 2.422 178.448 176.094 -0.114 0.000 1.051 252 V CA 1.984 64.115 62.300 -0.282 0.000 1.036 252 V CB -0.735 30.824 31.823 -0.440 0.000 0.654 252 V HN 0.523 nan 8.190 nan 0.000 0.451 253 K N -0.157 120.186 120.400 -0.094 0.000 2.032 253 K HA -0.159 4.162 4.320 0.000 0.000 0.209 253 K C 2.050 178.727 176.600 0.129 0.000 1.048 253 K CA 1.840 58.133 56.287 0.009 0.000 0.927 253 K CB -0.342 32.117 32.500 -0.068 0.000 0.712 253 K HN 0.400 nan 8.250 nan 0.000 0.441 254 I N 1.191 121.795 120.570 0.056 0.000 2.252 254 I HA -0.281 3.889 4.170 0.000 0.000 0.245 254 I C 2.357 178.547 176.117 0.121 0.000 1.102 254 I CA 1.241 62.605 61.300 0.107 0.000 1.385 254 I CB -0.246 37.817 38.000 0.104 0.000 1.064 254 I HN 0.219 nan 8.210 nan 0.000 0.414 255 Q N 0.625 120.464 119.800 0.066 0.000 2.170 255 Q HA -0.262 4.079 4.340 0.000 0.000 0.203 255 Q C 2.167 178.190 176.000 0.039 0.000 0.976 255 Q CA 1.402 57.241 55.803 0.062 0.000 0.858 255 Q CB -0.175 28.587 28.738 0.039 0.000 0.907 255 Q HN 0.425 nan 8.270 nan 0.000 0.433 256 K N 0.036 120.436 120.400 0.001 0.000 2.217 256 K HA -0.100 4.220 4.320 0.000 0.000 0.202 256 K C 1.042 177.494 176.600 -0.247 0.000 1.051 256 K CA 0.816 57.021 56.287 -0.136 0.000 0.952 256 K CB 0.258 32.619 32.500 -0.232 0.000 0.736 256 K HN 0.325 nan 8.250 nan 0.000 0.453 257 H N -0.323 118.751 119.070 0.005 0.000 2.505 257 H HA 0.176 4.732 4.556 0.000 0.000 0.289 257 H C -0.739 174.615 175.328 0.044 0.000 1.052 257 H CA -0.038 56.019 56.048 0.014 0.000 1.156 257 H CB 0.662 30.418 29.762 -0.010 0.000 1.507 257 H HN -0.100 nan 8.280 nan 0.000 0.548 258 V N 1.881 121.874 119.914 0.131 0.000 2.623 258 V HA 0.165 4.286 4.120 0.000 0.000 0.304 258 V C 0.404 176.573 176.094 0.126 0.000 1.054 258 V CA -0.872 61.509 62.300 0.135 0.000 0.882 258 V CB 2.143 34.061 31.823 0.157 0.000 1.002 258 V HN 0.352 nan 8.190 nan 0.000 0.424 259 T N 0.721 115.352 114.554 0.128 0.000 2.936 259 T HA 0.478 4.829 4.350 0.000 0.000 0.282 259 T C 0.835 175.656 174.700 0.203 0.000 1.003 259 T CA -0.317 61.876 62.100 0.154 0.000 1.005 259 T CB 1.312 70.260 68.868 0.133 0.000 1.097 259 T HN 0.403 nan 8.240 nan 0.000 0.532 260 F N 1.825 121.845 119.950 0.117 0.000 2.102 260 F HA -0.063 4.464 4.527 0.000 0.000 0.298 260 F C 2.156 178.051 175.800 0.158 0.000 1.105 260 F CA 1.864 59.956 58.000 0.154 0.000 1.239 260 F CB -0.845 38.228 39.000 0.121 0.000 0.991 260 F HN 0.738 nan 8.300 nan 0.000 0.474 261 N N -0.279 118.530 118.700 0.181 0.000 2.137 261 N HA -0.265 4.475 4.740 0.000 0.000 0.190 261 N C 1.812 177.292 175.510 -0.050 0.000 1.017 261 N CA 1.588 54.671 53.050 0.055 0.000 0.859 261 N CB -0.208 38.361 38.487 0.136 0.000 1.002 261 N HN 0.532 nan 8.380 nan 0.000 0.428 262 Q N 0.039 119.840 119.800 0.002 0.000 2.084 262 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 262 Q C 2.345 178.323 176.000 -0.035 0.000 0.978 262 Q CA 1.632 57.436 55.803 0.002 0.000 0.844 262 Q CB 0.030 28.802 28.738 0.056 0.000 0.898 262 Q HN 0.441 nan 8.270 nan 0.000 0.426 263 V N -1.490 118.416 119.914 -0.014 0.000 2.871 263 V HA -0.114 4.006 4.120 0.000 0.000 0.256 263 V C 2.081 178.067 176.094 -0.181 0.000 1.082 263 V CA 1.576 63.917 62.300 0.068 0.000 1.105 263 V CB -0.528 31.510 31.823 0.359 0.000 0.713 263 V HN 0.186 nan 8.190 nan 0.000 0.473 264 K N 1.416 121.590 120.400 -0.377 0.000 2.057 264 K HA -0.056 4.264 4.320 0.000 0.000 0.207 264 K C 2.135 178.613 176.600 -0.203 0.000 1.049 264 K CA 1.826 57.878 56.287 -0.391 0.000 0.931 264 K CB -0.726 31.471 32.500 -0.506 0.000 0.714 264 K HN 0.548 nan 8.250 nan 0.000 0.440 265 G N 1.175 109.879 108.800 -0.159 0.000 2.394 265 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 265 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 265 G C 1.499 176.306 174.900 -0.155 0.000 1.176 265 G CA 0.771 45.804 45.100 -0.111 0.000 0.786 265 G HN 0.256 nan 8.290 nan 0.000 0.533 266 I N -0.749 119.672 120.570 -0.247 0.000 2.315 266 I HA -0.004 4.167 4.170 0.000 0.000 0.248 266 I C 1.664 177.403 176.117 -0.629 0.000 1.117 266 I CA 0.943 61.980 61.300 -0.437 0.000 1.404 266 I CB -0.073 37.528 38.000 -0.665 0.000 1.071 266 I HN 0.088 nan 8.210 nan 0.000 0.419 267 F N -0.064 119.673 119.950 -0.355 0.000 2.706 267 F HA 0.387 4.914 4.527 0.000 0.000 0.313 267 F C 1.598 177.089 175.800 -0.514 0.000 1.096 267 F CA 0.086 57.741 58.000 -0.575 0.000 1.219 267 F CB 0.222 38.543 39.000 -1.132 0.000 1.051 267 F HN 0.057 nan 8.300 nan 0.000 0.568 268 G N 0.814 109.485 108.800 -0.215 0.000 2.198 268 G HA2 -0.312 3.649 3.960 0.000 0.000 0.260 268 G HA3 -0.312 3.649 3.960 0.000 0.000 0.260 268 G C 0.064 175.004 174.900 0.066 0.000 1.025 268 G CA -0.342 44.724 45.100 -0.056 0.000 0.769 268 G HN 0.095 nan 8.290 nan 0.000 0.507 269 F N 1.134 121.152 119.950 0.113 0.000 2.496 269 F HA 0.565 5.092 4.527 0.000 0.000 0.344 269 F C 1.425 177.346 175.800 0.202 0.000 1.155 269 F CA -0.064 58.022 58.000 0.143 0.000 1.302 269 F CB 0.653 39.730 39.000 0.128 0.000 1.159 269 F HN 0.300 nan 8.300 nan 0.000 0.595 270 T N -2.738 112.091 114.554 0.458 0.000 2.883 270 T HA 0.341 4.692 4.350 0.000 0.000 0.284 270 T C 0.369 175.257 174.700 0.312 0.000 1.041 270 T CA -0.715 61.605 62.100 0.365 0.000 1.007 270 T CB 1.397 70.394 68.868 0.215 0.000 1.220 270 T HN 0.316 nan 8.240 nan 0.000 0.552 271 D N 0.296 120.798 120.400 0.170 0.000 2.264 271 D HA 0.043 4.683 4.640 0.000 0.000 0.208 271 D C 1.889 178.193 176.300 0.007 0.000 0.966 271 D CA 0.898 54.910 54.000 0.020 0.000 0.864 271 D CB -0.192 40.600 40.800 -0.012 0.000 0.933 271 D HN 0.483 nan 8.370 nan 0.000 0.499 272 S N 0.250 115.973 115.700 0.039 0.000 2.603 272 S HA 0.000 4.470 4.470 0.000 0.000 0.220 272 S C 0.258 174.846 174.600 -0.019 0.000 0.967 272 S CA -0.028 58.177 58.200 0.008 0.000 0.920 272 S CB 0.192 63.404 63.200 0.022 0.000 0.773 272 S HN 0.206 nan 8.310 nan 0.000 0.529 273 D N 1.917 122.313 120.400 -0.007 0.000 2.302 273 D HA 0.182 4.822 4.640 0.000 0.000 0.248 273 D C 0.633 176.843 176.300 -0.149 0.000 1.094 273 D CA -0.352 53.591 54.000 -0.095 0.000 0.897 273 D CB 0.857 41.597 40.800 -0.100 0.000 1.200 273 D HN 0.347 nan 8.370 nan 0.000 0.429 274 C N 1.601 120.766 119.300 -0.224 0.000 2.689 274 C HA 0.229 4.689 4.460 0.000 0.000 0.409 274 C C 2.477 177.342 174.990 -0.209 0.000 1.293 274 C CA -0.881 58.016 59.018 -0.202 0.000 2.136 274 C CB -0.736 26.865 27.740 -0.232 0.000 2.719 274 C HN 0.730 nan 8.230 nan 0.000 0.644 275 I N 0.956 121.446 120.570 -0.133 0.000 2.567 275 I HA 0.079 4.249 4.170 0.000 0.000 0.257 275 I C 1.918 177.976 176.117 -0.099 0.000 1.184 275 I CA 1.878 63.121 61.300 -0.095 0.000 1.451 275 I CB -1.145 36.828 38.000 -0.046 0.000 1.089 275 I HN 0.825 nan 8.210 nan 0.000 0.441 276 G N 1.651 110.378 108.800 -0.122 0.000 2.402 276 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 276 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 276 G C 1.728 176.530 174.900 -0.163 0.000 1.162 276 G CA 0.616 45.669 45.100 -0.079 0.000 0.777 276 G HN 0.407 nan 8.290 nan 0.000 0.539 277 K N -0.147 119.984 120.400 -0.449 0.000 2.057 277 K HA 0.031 4.352 4.320 0.000 0.000 0.207 277 K C 2.433 178.643 176.600 -0.650 0.000 1.049 277 K CA 0.912 56.744 56.287 -0.759 0.000 0.931 277 K CB -0.249 31.535 32.500 -1.192 0.000 0.714 277 K HN 0.306 nan 8.250 nan 0.000 0.440 278 I N 1.139 121.350 120.570 -0.598 0.000 2.208 278 I HA -0.291 3.879 4.170 0.000 0.000 0.245 278 I C 2.259 178.382 176.117 0.011 0.000 1.097 278 I CA 1.569 62.652 61.300 -0.362 0.000 1.363 278 I CB -0.217 37.768 38.000 -0.024 0.000 1.051 278 I HN 0.176 nan 8.210 nan 0.000 0.413 279 S N -0.483 115.247 115.700 0.049 0.000 2.575 279 S HA 0.001 4.471 4.470 0.000 0.000 0.215 279 S C 1.744 176.435 174.600 0.153 0.000 0.966 279 S CA -0.271 58.004 58.200 0.124 0.000 0.911 279 S CB -0.638 62.631 63.200 0.115 0.000 0.780 279 S HN 0.377 nan 8.310 nan 0.000 0.514 280 F N 3.821 123.811 119.950 0.067 0.000 2.161 280 F HA 0.109 4.636 4.527 0.000 0.000 0.300 280 F C -1.195 174.683 175.800 0.130 0.000 1.089 280 F CA 0.516 58.598 58.000 0.136 0.000 1.282 280 F CB -1.338 37.795 39.000 0.223 0.000 1.010 280 F HN 0.205 nan 8.300 nan 0.000 0.485 281 P HA -0.235 nan 4.420 nan 0.000 0.218 281 P C 1.463 178.718 177.300 -0.075 0.000 1.146 281 P CA 2.233 65.285 63.100 -0.079 0.000 0.820 281 P CB -0.312 31.441 31.700 0.088 0.000 0.778 282 A N -0.774 122.022 122.820 -0.040 0.000 1.930 282 A HA -0.156 4.164 4.320 0.000 0.000 0.217 282 A C 2.030 179.572 177.584 -0.071 0.000 1.175 282 A CA 1.252 53.286 52.037 -0.004 0.000 0.627 282 A CB -1.295 17.728 19.000 0.039 0.000 0.815 282 A HN 0.040 nan 8.150 nan 0.000 0.443 283 I N -0.108 120.335 120.570 -0.211 0.000 2.252 283 I HA -0.233 3.937 4.170 0.000 0.000 0.245 283 I C 2.549 178.619 176.117 -0.079 0.000 1.102 283 I CA 1.789 63.015 61.300 -0.123 0.000 1.385 283 I CB -1.473 36.349 38.000 -0.298 0.000 1.064 283 I HN 0.538 nan 8.210 nan 0.000 0.414 284 Q N 0.530 120.136 119.800 -0.324 0.000 2.224 284 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 284 Q C 2.209 178.299 176.000 0.149 0.000 0.970 284 Q CA 1.563 57.365 55.803 -0.002 0.000 0.865 284 Q CB 0.139 28.854 28.738 -0.037 0.000 0.922 284 Q HN 0.498 nan 8.270 nan 0.000 0.445 285 A N 0.166 123.025 122.820 0.064 0.000 1.935 285 A HA 0.114 4.434 4.320 0.000 0.000 0.214 285 A C 2.236 179.806 177.584 -0.024 0.000 1.178 285 A CA 0.961 53.055 52.037 0.095 0.000 0.640 285 A CB -0.701 18.388 19.000 0.148 0.000 0.825 285 A HN 0.472 nan 8.150 nan 0.000 0.447 286 A N 0.704 123.485 122.820 -0.066 0.000 1.958 286 A HA -0.117 4.203 4.320 0.000 0.000 0.221 286 A C 0.020 177.389 177.584 -0.360 0.000 1.178 286 A CA 2.080 53.959 52.037 -0.263 0.000 0.642 286 A CB -1.733 16.809 19.000 -0.765 0.000 0.816 286 A HN 0.446 nan 8.150 nan 0.000 0.453 287 P HA -0.049 nan 4.420 nan 0.000 0.225 287 P C 1.231 178.399 177.300 -0.220 0.000 1.148 287 P CA 1.328 64.387 63.100 -0.068 0.000 0.779 287 P CB -0.052 31.456 31.700 -0.320 0.000 0.780 288 S N -1.650 113.756 115.700 -0.490 0.000 2.555 288 S HA 0.026 4.496 4.470 0.000 0.000 0.230 288 S C 0.309 174.481 174.600 -0.712 0.000 0.978 288 S CA 0.710 58.557 58.200 -0.587 0.000 0.934 288 S CB -0.593 62.140 63.200 -0.779 0.000 0.766 288 S HN 0.070 nan 8.310 nan 0.000 0.533 289 F N 0.894 120.860 119.950 0.026 0.000 2.467 289 F HA 0.339 4.867 4.527 0.000 0.000 0.336 289 F C 1.417 177.167 175.800 -0.084 0.000 1.123 289 F CA -1.543 56.363 58.000 -0.156 0.000 0.964 289 F CB 1.097 39.785 39.000 -0.521 0.000 1.136 289 F HN -0.047 nan 8.300 nan 0.000 0.447 290 S N 1.457 117.184 115.700 0.045 0.000 2.380 290 S HA -0.308 4.162 4.470 0.000 0.000 0.229 290 S C 1.237 175.873 174.600 0.061 0.000 1.043 290 S CA 1.767 59.870 58.200 -0.162 0.000 1.038 290 S CB -1.066 61.843 63.200 -0.485 0.000 0.872 290 S HN 0.838 nan 8.310 nan 0.000 0.456 291 N N 0.336 119.000 118.700 -0.060 0.000 2.501 291 N HA 0.085 4.825 4.740 0.000 0.000 0.195 291 N C 0.951 176.437 175.510 -0.040 0.000 1.213 291 N CA 0.514 53.561 53.050 -0.005 0.000 0.864 291 N CB -0.125 38.345 38.487 -0.029 0.000 0.999 291 N HN 0.304 nan 8.380 nan 0.000 0.454 292 S N -0.175 115.449 115.700 -0.128 0.000 2.527 292 S HA 0.126 4.596 4.470 0.000 0.000 0.222 292 S C -0.428 173.906 174.600 -0.443 0.000 0.985 292 S CA 0.223 58.207 58.200 -0.360 0.000 0.921 292 S CB -0.049 62.746 63.200 -0.675 0.000 0.772 292 S HN 0.344 nan 8.310 nan 0.000 0.529 293 F N 0.888 120.971 119.950 0.221 0.000 2.550 293 F HA 0.390 4.917 4.527 0.000 0.000 0.348 293 F C -2.255 173.573 175.800 0.047 0.000 1.219 293 F CA -2.363 55.730 58.000 0.155 0.000 1.203 293 F CB 1.141 40.151 39.000 0.017 0.000 1.436 293 F HN -0.073 nan 8.300 nan 0.000 0.541 294 P HA -0.183 nan 4.420 nan 0.000 0.216 294 P C 1.287 178.584 177.300 -0.005 0.000 1.150 294 P CA 1.456 64.595 63.100 0.065 0.000 0.837 294 P CB 0.274 31.996 31.700 0.037 0.000 0.786 295 Q N -1.179 118.599 119.800 -0.038 0.000 2.291 295 Q HA -0.061 4.280 4.340 0.000 0.000 0.206 295 Q C 1.878 177.730 176.000 -0.247 0.000 0.976 295 Q CA 1.185 56.905 55.803 -0.137 0.000 0.875 295 Q CB -0.560 28.067 28.738 -0.185 0.000 0.927 295 Q HN 0.344 nan 8.270 nan 0.000 0.450 296 I N -2.675 117.687 120.570 -0.347 0.000 3.194 296 I HA 0.031 4.202 4.170 0.000 0.000 0.271 296 I C 0.621 176.341 176.117 -0.662 0.000 1.150 296 I CA 0.415 61.328 61.300 -0.646 0.000 1.440 296 I CB 0.313 37.648 38.000 -1.108 0.000 1.276 296 I HN 0.043 nan 8.210 nan 0.000 0.457 297 F N 0.609 120.523 119.950 -0.060 0.000 2.724 297 F HA 0.360 4.888 4.527 0.000 0.000 0.306 297 F C 1.285 177.072 175.800 -0.022 0.000 1.100 297 F CA -0.567 57.403 58.000 -0.049 0.000 1.255 297 F CB -0.074 38.888 39.000 -0.064 0.000 1.072 297 F HN -0.137 nan 8.300 nan 0.000 0.589 298 R N 0.351 120.917 120.500 0.111 0.000 4.031 298 R HA -0.243 4.097 4.340 0.000 0.000 0.308 298 R C 0.309 176.660 176.300 0.086 0.000 0.242 298 R CA 1.579 57.721 56.100 0.070 0.000 1.038 298 R CB -1.562 28.765 30.300 0.045 0.000 1.023 298 R HN 0.143 nan 8.270 nan 0.000 0.549 299 D N 1.874 122.315 120.400 0.069 0.000 2.354 299 D HA 0.050 4.691 4.640 0.000 0.000 0.209 299 D C 0.192 176.530 176.300 0.064 0.000 1.015 299 D CA 0.333 54.369 54.000 0.059 0.000 0.867 299 D CB 0.052 40.878 40.800 0.044 0.000 0.933 299 D HN 0.185 nan 8.370 nan 0.000 0.520 300 R N 0.901 121.447 120.500 0.077 0.000 2.585 300 R HA 0.073 4.413 4.340 0.000 0.000 0.275 300 R C 1.249 177.563 176.300 0.023 0.000 1.018 300 R CA 0.625 56.761 56.100 0.060 0.000 1.072 300 R CB 0.142 30.487 30.300 0.076 0.000 0.953 300 R HN 0.051 nan 8.270 nan 0.000 0.419 301 T N -3.180 111.389 114.554 0.026 0.000 3.111 301 T HA 0.013 4.363 4.350 0.000 0.000 0.284 301 T C 0.601 175.320 174.700 0.033 0.000 0.983 301 T CA -0.186 61.913 62.100 -0.001 0.000 0.900 301 T CB 0.204 69.153 68.868 0.136 0.000 1.132 301 T HN 0.648 nan 8.240 nan 0.000 0.531 302 D N 1.447 121.866 120.400 0.032 0.000 2.338 302 D HA 0.088 4.728 4.640 0.000 0.000 0.208 302 D C 0.875 177.196 176.300 0.036 0.000 0.997 302 D CA -0.287 53.741 54.000 0.047 0.000 0.880 302 D CB -0.403 40.427 40.800 0.049 0.000 0.980 302 D HN 0.482 nan 8.370 nan 0.000 0.509 303 I N 2.319 122.888 120.570 -0.001 0.000 2.818 303 I HA -0.108 4.062 4.170 0.000 0.000 0.285 303 I C 0.974 177.124 176.117 0.054 0.000 1.160 303 I CA 0.183 61.487 61.300 0.007 0.000 1.370 303 I CB -0.384 37.526 38.000 -0.149 0.000 1.440 303 I HN 0.065 nan 8.210 nan 0.000 0.555 304 Q N 5.517 125.350 119.800 0.055 0.000 2.432 304 Q HA 0.098 4.438 4.340 0.000 0.000 0.264 304 Q C -0.501 175.407 176.000 -0.155 0.000 1.035 304 Q CA -0.183 55.614 55.803 -0.010 0.000 0.908 304 Q CB 1.273 29.995 28.738 -0.027 0.000 1.280 304 Q HN 0.774 nan 8.270 nan 0.000 0.455 305 C N 3.711 122.822 119.300 -0.315 0.000 2.365 305 C HA 0.753 5.213 4.460 0.000 0.000 0.349 305 C C -1.186 173.596 174.990 -0.347 0.000 1.191 305 C CA -0.734 57.905 59.018 -0.632 0.000 2.114 305 C CB 0.641 27.995 27.740 -0.644 0.000 2.367 305 C HN 0.811 nan 8.230 nan 0.000 0.530 306 L N 6.151 127.186 121.223 -0.313 0.000 2.376 306 L HA 0.678 5.019 4.340 0.000 0.000 0.275 306 L C -0.899 175.837 176.870 -0.225 0.000 0.987 306 L CA -0.139 54.565 54.840 -0.228 0.000 0.828 306 L CB 1.265 43.232 42.059 -0.153 0.000 1.249 306 L HN 0.652 nan 8.230 nan 0.000 0.409 307 I N 7.078 127.473 120.570 -0.292 0.000 2.428 307 I HA 0.365 4.535 4.170 0.000 0.000 0.279 307 I C -2.246 173.632 176.117 -0.398 0.000 1.040 307 I CA -1.661 59.407 61.300 -0.387 0.000 1.171 307 I CB 1.483 39.130 38.000 -0.588 0.000 1.312 307 I HN 0.443 nan 8.210 nan 0.000 0.470 308 P HA 0.167 nan 4.420 nan 0.000 0.276 308 P C -0.638 176.586 177.300 -0.127 0.000 1.235 308 P CA -0.177 62.848 63.100 -0.125 0.000 0.772 308 P CB 0.649 32.328 31.700 -0.035 0.000 0.871 309 C N 1.025 120.290 119.300 -0.059 0.000 3.293 309 C HA 0.886 5.346 4.460 0.000 0.000 0.362 309 C C -0.588 174.347 174.990 -0.092 0.000 1.539 309 C CA -1.186 57.773 59.018 -0.100 0.000 1.201 309 C CB 1.042 28.660 27.740 -0.203 0.000 1.770 309 C HN 0.569 nan 8.230 nan 0.000 0.440 310 A N 0.416 123.169 122.820 -0.112 0.000 2.327 310 A HA 0.604 4.924 4.320 0.000 0.000 0.283 310 A C 0.852 178.336 177.584 -0.166 0.000 1.127 310 A CA -0.228 51.668 52.037 -0.235 0.000 0.810 310 A CB 0.131 18.948 19.000 -0.304 0.000 1.066 310 A HN 1.541 nan 8.150 nan 0.000 0.492 311 I N 1.469 121.908 120.570 -0.218 0.000 2.185 311 I HA -0.236 3.934 4.170 0.000 0.000 0.246 311 I C 1.753 177.591 176.117 -0.465 0.000 1.088 311 I CA 2.472 63.620 61.300 -0.254 0.000 1.347 311 I CB -0.215 37.809 38.000 0.041 0.000 1.041 311 I HN 0.771 nan 8.210 nan 0.000 0.415 312 D N -0.393 119.793 120.400 -0.358 0.000 2.348 312 D HA -0.133 4.507 4.640 0.000 0.000 0.248 312 D C 1.095 177.144 176.300 -0.419 0.000 1.142 312 D CA 0.362 54.182 54.000 -0.300 0.000 0.904 312 D CB -0.227 40.645 40.800 0.120 0.000 0.901 312 D HN 0.470 nan 8.370 nan 0.000 0.523 313 Q N -0.039 119.536 119.800 -0.375 0.000 2.189 313 Q HA 0.043 4.383 4.340 0.000 0.000 0.223 313 Q C 0.969 176.867 176.000 -0.169 0.000 0.828 313 Q CA 0.062 55.694 55.803 -0.286 0.000 0.967 313 Q CB 0.429 29.232 28.738 0.109 0.000 1.139 313 Q HN 0.334 nan 8.270 nan 0.000 0.497 314 D N 1.547 121.769 120.400 -0.296 0.000 2.158 314 D HA -0.137 4.503 4.640 0.000 0.000 0.197 314 D C -0.983 175.240 176.300 -0.129 0.000 0.995 314 D CA 1.352 55.263 54.000 -0.148 0.000 0.846 314 D CB -0.143 40.343 40.800 -0.523 0.000 0.941 314 D HN 0.149 nan 8.370 nan 0.000 0.456 315 P HA -0.138 nan 4.420 nan 0.000 0.216 315 P C 0.871 178.116 177.300 -0.091 0.000 1.153 315 P CA 1.220 64.220 63.100 -0.168 0.000 0.848 315 P CB -0.200 31.361 31.700 -0.232 0.000 0.787 316 Y N -2.360 117.824 120.300 -0.193 0.000 2.145 316 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 316 Y C 2.011 177.792 175.900 -0.199 0.000 1.145 316 Y CA 0.241 58.169 58.100 -0.287 0.000 1.148 316 Y CB -0.967 37.331 38.460 -0.270 0.000 0.981 316 Y HN -0.135 nan 8.280 nan 0.000 0.507 317 F N 0.274 120.324 119.950 0.168 0.000 2.699 317 F HA -0.011 4.516 4.527 0.000 0.000 0.298 317 F C 1.693 177.549 175.800 0.093 0.000 1.154 317 F CA 0.423 58.498 58.000 0.125 0.000 1.457 317 F CB -0.397 38.645 39.000 0.070 0.000 1.106 317 F HN -0.109 nan 8.300 nan 0.000 0.585 321 R N 1.720 122.355 120.500 0.226 0.000 2.096 321 R HA -0.014 4.326 4.340 0.000 0.000 0.235 321 R C 1.439 177.832 176.300 0.154 0.000 1.127 321 R CA 1.637 57.849 56.100 0.187 0.000 0.968 321 R CB -0.249 30.136 30.300 0.141 0.000 0.861 321 R HN 0.347 nan 8.270 nan 0.000 0.440 322 D N 0.249 120.728 120.400 0.132 0.000 2.178 322 D HA -0.087 4.553 4.640 0.000 0.000 0.202 322 D C 1.905 178.253 176.300 0.080 0.000 0.974 322 D CA 0.950 55.006 54.000 0.094 0.000 0.841 322 D CB 0.048 40.898 40.800 0.084 0.000 0.953 322 D HN 0.020 nan 8.370 nan 0.000 0.478 323 V N 1.283 121.262 119.914 0.109 0.000 2.719 323 V HA -0.120 4.000 4.120 0.000 0.000 0.252 323 V C 2.477 178.558 176.094 -0.022 0.000 1.065 323 V CA 1.159 63.490 62.300 0.051 0.000 1.086 323 V CB -0.574 31.311 31.823 0.104 0.000 0.700 323 V HN 0.124 nan 8.190 nan 0.000 0.467 324 A N 1.800 124.681 122.820 0.101 0.000 1.859 324 A HA -0.198 4.122 4.320 0.000 0.000 0.218 324 A C 0.856 178.391 177.584 -0.082 0.000 1.209 324 A CA 2.505 54.580 52.037 0.063 0.000 0.639 324 A CB -2.085 17.097 19.000 0.304 0.000 0.835 324 A HN 0.565 nan 8.150 nan 0.000 0.450 325 P HA -0.172 nan 4.420 nan 0.000 0.220 325 P C 1.081 178.290 177.300 -0.152 0.000 1.148 325 P CA 1.043 64.099 63.100 -0.072 0.000 0.803 325 P CB -0.248 31.438 31.700 -0.024 0.000 0.782 326 R N 0.521 120.917 120.500 -0.174 0.000 2.127 326 R HA -0.054 4.287 4.340 0.000 0.000 0.238 326 R C 2.254 178.290 176.300 -0.439 0.000 1.134 326 R CA 1.375 57.324 56.100 -0.252 0.000 0.975 326 R CB -0.874 29.280 30.300 -0.243 0.000 0.865 326 R HN 0.423 nan 8.270 nan 0.000 0.447 327 I N -3.938 116.315 120.570 -0.529 0.000 3.976 327 I HA 0.396 4.566 4.170 0.000 0.000 0.337 327 I C 0.545 176.200 176.117 -0.770 0.000 1.359 327 I CA 0.327 61.224 61.300 -0.671 0.000 1.098 327 I CB 0.635 38.187 38.000 -0.747 0.000 1.027 327 I HN 0.127 nan 8.210 nan 0.000 0.394 328 G N 1.166 109.645 108.800 -0.536 0.000 2.142 328 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 328 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 328 G C -0.545 174.159 174.900 -0.327 0.000 1.015 328 G CA -0.117 44.730 45.100 -0.422 0.000 0.716 328 G HN 0.405 nan 8.290 nan 0.000 0.508 329 Y N -0.067 120.107 120.300 -0.210 0.000 2.524 329 Y HA 0.632 5.182 4.550 0.001 0.000 0.344 329 Y C -1.886 174.021 175.900 0.011 0.000 1.012 329 Y CA -3.201 54.813 58.100 -0.143 0.000 1.068 329 Y CB 1.661 39.876 38.460 -0.409 0.000 1.249 329 Y HN -0.006 nan 8.280 nan 0.000 0.468 330 P HA 0.110 nan 4.420 nan 0.000 0.271 330 P C -0.978 176.475 177.300 0.255 0.000 1.218 330 P CA -0.354 62.858 63.100 0.187 0.000 0.780 330 P CB 1.195 32.972 31.700 0.128 0.000 0.901 331 K N 3.404 123.908 120.400 0.172 0.000 2.258 331 K HA 0.274 4.594 4.320 0.000 0.000 0.264 331 K C -1.904 174.743 176.600 0.078 0.000 1.007 331 K CA -1.581 54.808 56.287 0.170 0.000 0.941 331 K CB -0.278 32.288 32.500 0.110 0.000 0.966 331 K HN 0.434 nan 8.250 nan 0.000 0.480 332 P HA 0.112 nan 4.420 nan 0.000 0.285 332 P C -1.036 176.206 177.300 -0.097 0.000 1.259 332 P CA -0.409 62.643 63.100 -0.080 0.000 0.794 332 P CB 1.357 32.987 31.700 -0.115 0.000 0.940 333 A N 4.191 126.925 122.820 -0.144 0.000 2.366 333 A HA 0.551 4.871 4.320 0.000 0.000 0.249 333 A C 0.020 177.473 177.584 -0.217 0.000 1.084 333 A CA -0.269 51.679 52.037 -0.148 0.000 0.794 333 A CB -0.130 18.766 19.000 -0.174 0.000 1.034 333 A HN 0.574 nan 8.150 nan 0.000 0.491 334 L N 0.242 121.334 121.223 -0.218 0.000 2.350 334 L HA 0.616 4.956 4.340 0.000 0.000 0.260 334 L C -0.971 175.695 176.870 -0.341 0.000 1.015 334 L CA -0.480 54.128 54.840 -0.387 0.000 0.821 334 L CB 1.915 43.661 42.059 -0.522 0.000 1.370 334 L HN 0.562 nan 8.230 nan 0.000 0.416 335 L N 2.098 123.072 121.223 -0.415 0.000 2.457 335 L HA 0.431 4.771 4.340 0.000 0.000 0.266 335 L C -0.811 175.958 176.870 -0.167 0.000 0.979 335 L CA -0.558 54.168 54.840 -0.191 0.000 0.857 335 L CB 1.332 43.356 42.059 -0.060 0.000 1.213 335 L HN 0.550 nan 8.230 nan 0.000 0.418 336 H N 1.373 120.395 119.070 -0.080 0.000 2.511 336 H HA 0.556 5.112 4.556 0.000 0.000 0.346 336 H C -0.062 174.966 175.328 -0.499 0.000 1.128 336 H CA -0.311 55.548 56.048 -0.315 0.000 1.342 336 H CB 2.104 31.522 29.762 -0.574 0.000 1.470 336 H HN 0.564 nan 8.280 nan 0.000 0.546 337 S N 0.679 116.055 115.700 -0.540 0.000 2.667 337 S HA 0.421 4.891 4.470 0.000 0.000 0.292 337 S C 0.219 174.660 174.600 -0.265 0.000 1.126 337 S CA -0.749 56.964 58.200 -0.812 0.000 0.881 337 S CB 1.700 63.827 63.200 -1.788 0.000 1.132 337 S HN 0.700 nan 8.310 nan 0.000 0.492 338 T N -0.556 113.829 114.554 -0.282 0.000 2.732 338 T HA 0.574 4.925 4.350 0.000 0.000 0.287 338 T C -0.174 174.464 174.700 -0.103 0.000 0.993 338 T CA -0.446 61.468 62.100 -0.310 0.000 0.966 338 T CB -0.353 68.088 68.868 -0.712 0.000 1.047 338 T HN 0.437 nan 8.240 nan 0.000 0.527 339 F N -0.162 119.864 119.950 0.127 0.000 2.378 339 F HA 0.531 5.058 4.527 0.000 0.000 0.319 339 F C 0.170 176.062 175.800 0.154 0.000 1.155 339 F CA -1.525 56.558 58.000 0.139 0.000 1.157 339 F CB 0.344 39.445 39.000 0.168 0.000 1.252 339 F HN 0.504 nan 8.300 nan 0.000 0.550 340 F N 3.193 123.190 119.950 0.079 0.000 2.405 340 F HA 0.510 5.037 4.527 0.000 0.000 0.355 340 F C -2.145 173.664 175.800 0.015 0.000 1.121 340 F CA -2.993 54.901 58.000 -0.175 0.000 1.112 340 F CB 0.363 39.098 39.000 -0.442 0.000 1.126 340 F HN 0.240 nan 8.300 nan 0.000 0.481 341 P HA 0.187 nan 4.420 nan 0.000 0.265 341 P C -1.145 176.116 177.300 -0.064 0.000 1.187 341 P CA -0.122 62.896 63.100 -0.137 0.000 0.766 341 P CB 0.541 32.220 31.700 -0.036 0.000 0.820 342 A N 2.760 125.580 122.820 -0.001 0.000 2.316 342 A HA 0.243 4.564 4.320 0.000 0.000 0.284 342 A C 1.337 178.933 177.584 0.019 0.000 1.115 342 A CA -0.585 51.460 52.037 0.014 0.000 0.812 342 A CB -0.066 18.919 19.000 -0.026 0.000 1.064 342 A HN 0.644 nan 8.150 nan 0.000 0.489 343 L N 0.613 121.853 121.223 0.029 0.000 1.934 343 L HA -0.298 4.043 4.340 0.000 0.000 0.227 343 L C 2.604 179.491 176.870 0.029 0.000 1.084 343 L CA 2.182 57.024 54.840 0.003 0.000 0.790 343 L CB -0.476 41.579 42.059 -0.007 0.000 0.896 343 L HN 0.891 nan 8.230 nan 0.000 0.437 344 Q N -0.212 119.606 119.800 0.031 0.000 2.368 344 Q HA 0.053 4.393 4.340 0.000 0.000 0.210 344 Q C 0.808 176.780 176.000 -0.048 0.000 0.982 344 Q CA 0.826 56.669 55.803 0.068 0.000 0.884 344 Q CB -0.335 28.427 28.738 0.040 0.000 0.933 344 Q HN 0.668 nan 8.270 nan 0.000 0.460 356 N N 0.532 119.184 118.700 -0.082 0.000 2.327 356 N HA 0.237 4.978 4.740 0.000 0.000 0.231 356 N C 1.041 176.416 175.510 -0.225 0.000 1.130 356 N CA 0.463 53.374 53.050 -0.232 0.000 0.845 356 N CB 0.239 38.277 38.487 -0.750 0.000 1.073 356 N HN 0.174 nan 8.380 nan 0.000 0.496 357 S N -0.638 114.996 115.700 -0.110 0.000 2.399 357 S HA -0.047 4.423 4.470 0.000 0.000 0.231 357 S C 0.903 175.383 174.600 -0.199 0.000 1.022 357 S CA 0.741 58.875 58.200 -0.111 0.000 0.983 357 S CB -0.076 63.110 63.200 -0.024 0.000 0.803 357 S HN 0.555 nan 8.310 nan 0.000 0.480 358 S N -0.659 114.829 115.700 -0.353 0.000 2.636 358 S HA 0.551 5.021 4.470 0.000 0.000 0.268 358 S C -1.241 173.013 174.600 -0.577 0.000 1.159 358 S CA -1.069 56.862 58.200 -0.447 0.000 0.815 358 S CB 0.649 63.432 63.200 -0.696 0.000 1.130 358 S HN 0.140 nan 8.310 nan 0.000 0.471 359 I N 2.237 122.619 120.570 -0.314 0.000 2.281 359 I HA 0.337 4.508 4.170 0.000 0.000 0.293 359 I C -0.869 175.123 176.117 -0.209 0.000 1.085 359 I CA -0.338 60.853 61.300 -0.181 0.000 1.257 359 I CB -0.138 37.889 38.000 0.045 0.000 1.430 359 I HN 0.431 nan 8.210 nan 0.000 0.489 360 F N 5.321 125.333 119.950 0.102 0.000 2.410 360 F HA 0.124 4.651 4.527 0.000 0.000 0.334 360 F C 1.042 176.873 175.800 0.052 0.000 1.134 360 F CA -0.588 57.469 58.000 0.094 0.000 1.227 360 F CB 0.396 39.450 39.000 0.090 0.000 1.194 360 F HN 0.297 nan 8.300 nan 0.000 0.571 361 L N 1.138 122.506 121.223 0.241 0.000 2.675 361 L HA -0.043 4.297 4.340 0.000 0.000 0.238 361 L C 1.826 178.799 176.870 0.172 0.000 1.155 361 L CA 1.135 56.057 54.840 0.137 0.000 0.881 361 L CB -1.903 40.196 42.059 0.067 0.000 1.008 361 L HN 0.837 nan 8.230 nan 0.000 0.443 362 T N -6.499 108.168 114.554 0.189 0.000 3.001 362 T HA 0.155 4.505 4.350 0.000 0.000 0.251 362 T C 0.622 175.396 174.700 0.122 0.000 1.040 362 T CA -0.512 61.665 62.100 0.129 0.000 0.985 362 T CB 0.034 68.953 68.868 0.085 0.000 1.011 362 T HN 0.007 nan 8.240 nan 0.000 0.509 363 D N 3.863 124.358 120.400 0.159 0.000 2.399 363 D HA 0.260 4.900 4.640 0.000 0.000 0.241 363 D C 0.853 177.205 176.300 0.086 0.000 1.133 363 D CA 0.356 54.434 54.000 0.130 0.000 0.890 363 D CB 1.277 42.163 40.800 0.143 0.000 1.201 363 D HN 0.493 nan 8.370 nan 0.000 0.432 364 T N -2.026 112.571 114.554 0.071 0.000 2.824 364 T HA 0.483 4.833 4.350 0.000 0.000 0.277 364 T C 1.385 176.113 174.700 0.047 0.000 0.975 364 T CA -0.393 61.738 62.100 0.052 0.000 0.966 364 T CB 1.220 70.114 68.868 0.044 0.000 1.054 364 T HN 0.264 nan 8.240 nan 0.000 0.533 365 A N 0.525 123.367 122.820 0.036 0.000 1.917 365 A HA -0.128 4.192 4.320 0.000 0.000 0.219 365 A C 2.308 179.912 177.584 0.033 0.000 1.182 365 A CA 2.089 54.144 52.037 0.031 0.000 0.633 365 A CB -0.981 18.033 19.000 0.024 0.000 0.819 365 A HN 0.958 nan 8.150 nan 0.000 0.448 366 K N -0.702 119.718 120.400 0.033 0.000 2.148 366 K HA -0.150 4.170 4.320 0.000 0.000 0.204 366 K C 2.177 178.803 176.600 0.043 0.000 1.050 366 K CA 1.425 57.732 56.287 0.033 0.000 0.942 366 K CB -0.158 32.360 32.500 0.030 0.000 0.724 366 K HN 0.656 nan 8.250 nan 0.000 0.446 367 Q N 0.308 120.140 119.800 0.054 0.000 2.083 367 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 367 Q C 2.117 178.161 176.000 0.073 0.000 0.969 367 Q CA 1.353 57.198 55.803 0.071 0.000 0.838 367 Q CB -0.004 28.784 28.738 0.084 0.000 0.900 367 Q HN 0.348 nan 8.270 nan 0.000 0.436 368 I N 0.892 121.500 120.570 0.062 0.000 2.113 368 I HA -0.321 3.849 4.170 0.000 0.000 0.238 368 I C 2.523 178.670 176.117 0.050 0.000 1.070 368 I CA 1.252 62.587 61.300 0.058 0.000 1.332 368 I CB -0.403 37.625 38.000 0.046 0.000 1.044 368 I HN 0.157 nan 8.210 nan 0.000 0.402 369 K N 0.758 121.181 120.400 0.038 0.000 2.059 369 K HA -0.239 4.081 4.320 0.000 0.000 0.212 369 K C 2.073 178.687 176.600 0.024 0.000 1.050 369 K CA 2.437 58.739 56.287 0.026 0.000 0.927 369 K CB -0.197 32.315 32.500 0.020 0.000 0.714 369 K HN 0.269 nan 8.250 nan 0.000 0.447 370 T N 1.370 115.945 114.554 0.036 0.000 2.788 370 T HA -0.075 4.275 4.350 0.000 0.000 0.268 370 T C 1.682 176.419 174.700 0.061 0.000 1.044 370 T CA 1.030 63.151 62.100 0.035 0.000 1.139 370 T CB -0.016 68.885 68.868 0.055 0.000 0.867 370 T HN 0.211 nan 8.240 nan 0.000 0.454 371 K N 0.907 121.373 120.400 0.110 0.000 2.002 371 K HA -0.015 4.305 4.320 0.000 0.000 0.209 371 K C 2.376 179.042 176.600 0.110 0.000 1.048 371 K CA 0.816 57.214 56.287 0.184 0.000 0.930 371 K CB -0.998 31.574 32.500 0.120 0.000 0.714 371 K HN 0.256 nan 8.250 nan 0.000 0.438 372 V N 2.722 122.661 119.914 0.041 0.000 2.216 372 V HA -0.264 3.856 4.120 0.000 0.000 0.242 372 V C 1.976 178.052 176.094 -0.031 0.000 1.042 372 V CA 1.941 64.236 62.300 -0.008 0.000 0.991 372 V CB -0.724 31.091 31.823 -0.013 0.000 0.633 372 V HN 0.295 nan 8.190 nan 0.000 0.449 373 N N 0.005 118.684 118.700 -0.035 0.000 2.247 373 N HA -0.228 4.513 4.740 0.000 0.000 0.189 373 N C 1.745 177.197 175.510 -0.096 0.000 1.009 373 N CA 1.763 54.779 53.050 -0.055 0.000 0.872 373 N CB -0.257 38.205 38.487 -0.043 0.000 0.980 373 N HN 0.572 nan 8.380 nan 0.000 0.436 374 K N -0.983 119.326 120.400 -0.152 0.000 2.365 374 K HA 0.063 4.383 4.320 0.000 0.000 0.195 374 K C 0.984 177.303 176.600 -0.468 0.000 1.079 374 K CA 0.328 56.418 56.287 -0.328 0.000 0.979 374 K CB 0.401 32.629 32.500 -0.454 0.000 0.929 374 K HN 0.190 nan 8.250 nan 0.000 0.523 375 H N -0.821 118.249 119.070 0.000 0.000 2.927 375 H HA 0.272 4.828 4.556 0.000 0.000 0.255 375 H C 0.026 175.360 175.328 0.010 0.000 0.974 375 H CA 0.278 56.333 56.048 0.011 0.000 1.199 375 H CB 0.414 30.181 29.762 0.009 0.000 1.447 375 H HN 0.089 nan 8.280 nan 0.000 0.467 376 A N 2.437 125.294 122.820 0.062 0.000 2.540 376 A HA -0.038 4.282 4.320 0.000 0.000 0.264 376 A C -0.241 177.367 177.584 0.039 0.000 1.080 376 A CA -0.028 52.003 52.037 -0.009 0.000 0.776 376 A CB -1.313 17.626 19.000 -0.102 0.000 1.011 376 A HN 0.282 nan 8.150 nan 0.000 0.514 377 F N 3.972 123.892 119.950 -0.050 0.000 2.590 377 F HA 0.225 4.752 4.527 0.000 0.000 0.389 377 F C 0.942 176.741 175.800 -0.000 0.000 1.049 377 F CA 1.059 59.050 58.000 -0.016 0.000 1.199 377 F CB 0.475 39.466 39.000 -0.015 0.000 1.058 377 F HN 0.486 nan 8.300 nan 0.000 0.556 378 S N 3.881 119.223 115.700 -0.596 0.000 2.508 378 S HA 0.534 5.005 4.470 0.000 0.000 0.284 378 S C 0.791 175.103 174.600 -0.480 0.000 1.192 378 S CA -0.164 57.821 58.200 -0.359 0.000 1.070 378 S CB 1.076 64.170 63.200 -0.176 0.000 1.004 378 S HN 0.943 nan 8.310 nan 0.000 0.493 379 G N 2.926 111.693 108.800 -0.054 0.000 3.434 379 G HA2 0.453 4.413 3.960 0.000 0.000 0.258 379 G HA3 0.453 4.413 3.960 0.000 0.000 0.258 379 G C 0.466 175.367 174.900 0.001 0.000 1.128 379 G CA -0.071 45.038 45.100 0.014 0.000 0.792 379 G HN 0.861 nan 8.290 nan 0.000 0.539 380 G N -0.286 108.543 108.800 0.048 0.000 2.511 380 G HA2 0.532 4.492 3.960 0.000 0.000 0.316 380 G HA3 0.532 4.492 3.960 0.000 0.000 0.316 380 G C -0.102 174.781 174.900 -0.028 0.000 1.210 380 G CA -0.814 44.280 45.100 -0.011 0.000 0.969 380 G HN 0.070 nan 8.290 nan 0.000 0.492 381 R N -0.278 120.210 120.500 -0.021 0.000 2.707 381 R HA 0.134 4.474 4.340 0.000 0.000 0.270 381 R C 0.831 177.169 176.300 0.064 0.000 1.083 381 R CA -0.460 55.649 56.100 0.015 0.000 1.182 381 R CB 0.540 30.864 30.300 0.040 0.000 1.084 381 R HN 0.583 nan 8.270 nan 0.000 0.528 382 D N 0.303 120.722 120.400 0.032 0.000 2.144 382 D HA -0.080 4.560 4.640 0.000 0.000 0.200 382 D C 0.652 176.971 176.300 0.032 0.000 0.978 382 D CA 1.509 55.522 54.000 0.021 0.000 0.833 382 D CB 0.167 40.974 40.800 0.010 0.000 0.961 382 D HN 0.577 nan 8.370 nan 0.000 0.470 383 T N -2.023 112.559 114.554 0.048 0.000 2.940 383 T HA 0.397 4.747 4.350 0.000 0.000 0.288 383 T C 1.230 175.962 174.700 0.054 0.000 1.033 383 T CA -0.865 61.257 62.100 0.038 0.000 1.033 383 T CB 2.258 71.145 68.868 0.030 0.000 1.079 383 T HN -0.056 nan 8.240 nan 0.000 0.496 384 I N 0.128 120.710 120.570 0.020 0.000 2.493 384 I HA -0.071 4.099 4.170 0.000 0.000 0.254 384 I C 1.784 177.909 176.117 0.013 0.000 1.160 384 I CA 1.424 62.727 61.300 0.003 0.000 1.445 384 I CB 0.005 37.987 38.000 -0.029 0.000 1.086 384 I HN 0.672 nan 8.210 nan 0.000 0.433 385 E N 0.760 120.964 120.200 0.007 0.000 2.076 385 E HA -0.227 4.123 4.350 0.000 0.000 0.190 385 E C 1.942 178.526 176.600 -0.027 0.000 0.979 385 E CA 1.153 57.544 56.400 -0.015 0.000 0.807 385 E CB -0.174 29.516 29.700 -0.017 0.000 0.761 385 E HN 0.529 nan 8.360 nan 0.000 0.454 386 E N -0.541 119.671 120.200 0.020 0.000 2.358 386 E HA -0.170 4.180 4.350 0.000 0.000 0.195 386 E C 1.773 178.411 176.600 0.063 0.000 1.010 386 E CA 0.366 56.794 56.400 0.046 0.000 0.856 386 E CB 0.102 29.892 29.700 0.150 0.000 0.795 386 E HN 0.279 nan 8.360 nan 0.000 0.504 387 H N 1.057 120.107 119.070 -0.032 0.000 2.372 387 H HA 0.076 4.632 4.556 0.000 0.000 0.301 387 H C 1.626 176.887 175.328 -0.112 0.000 1.065 387 H CA 1.241 57.253 56.048 -0.059 0.000 1.364 387 H CB 0.288 30.009 29.762 -0.069 0.000 1.406 387 H HN 0.089 nan 8.280 nan 0.000 0.521 388 R N 0.202 120.769 120.500 0.111 0.000 2.280 388 R HA -0.088 4.252 4.340 0.000 0.000 0.207 388 R C 2.209 178.430 176.300 -0.133 0.000 1.043 388 R CA 0.864 56.974 56.100 0.016 0.000 1.006 388 R CB 0.125 30.416 30.300 -0.016 0.000 0.885 388 R HN 0.300 nan 8.270 nan 0.000 0.467 389 Q N -0.243 119.404 119.800 -0.254 0.000 2.123 389 Q HA -0.027 4.313 4.340 0.000 0.000 0.196 389 Q C 0.654 176.190 176.000 -0.774 0.000 0.958 389 Q CA 1.579 57.032 55.803 -0.583 0.000 0.841 389 Q CB 0.287 28.529 28.738 -0.827 0.000 0.915 389 Q HN 0.245 nan 8.270 nan 0.000 0.455 390 F N -1.419 118.454 119.950 -0.129 0.000 2.752 390 F HA 0.518 5.046 4.527 0.000 0.000 0.310 390 F C 1.068 176.719 175.800 -0.248 0.000 1.097 390 F CA 0.381 58.283 58.000 -0.163 0.000 1.238 390 F CB 0.653 39.560 39.000 -0.154 0.000 1.061 390 F HN 0.162 nan 8.300 nan 0.000 0.591 391 G N 0.244 108.899 108.800 -0.242 0.000 2.728 391 G HA2 0.221 4.182 3.960 0.000 0.000 0.294 391 G HA3 0.221 4.182 3.960 0.000 0.000 0.294 391 G C -0.130 174.304 174.900 -0.776 0.000 1.342 391 G CA -0.697 44.129 45.100 -0.457 0.000 0.866 391 G HN 0.635 nan 8.290 nan 0.000 0.534 392 G N -0.739 107.549 108.800 -0.854 0.000 2.454 392 G HA2 0.564 4.524 3.960 0.000 0.000 0.329 392 G HA3 0.564 4.524 3.960 0.000 0.000 0.329 392 G C -0.465 174.208 174.900 -0.379 0.000 1.177 392 G CA -0.106 44.464 45.100 -0.882 0.000 0.951 392 G HN 0.824 nan 8.290 nan 0.000 0.485 393 N N 0.869 119.486 118.700 -0.138 0.000 2.500 393 N HA 0.095 4.836 4.740 0.000 0.000 0.236 393 N C 1.112 176.699 175.510 0.128 0.000 1.022 393 N CA -0.565 52.481 53.050 -0.006 0.000 0.935 393 N CB 0.866 39.360 38.487 0.012 0.000 1.147 393 N HN 0.274 nan 8.380 nan 0.000 0.512 394 C N 1.736 121.092 119.300 0.094 0.000 2.432 394 C HA -0.028 4.432 4.460 0.000 0.000 0.282 394 C C 1.767 176.907 174.990 0.250 0.000 1.388 394 C CA 0.105 59.202 59.018 0.133 0.000 1.777 394 C CB -0.420 27.178 27.740 -0.237 0.000 1.882 394 C HN 0.666 nan 8.230 nan 0.000 0.520 395 D N 1.012 121.504 120.400 0.153 0.000 2.144 395 D HA -0.106 4.534 4.640 0.000 0.000 0.199 395 D C 2.038 178.424 176.300 0.143 0.000 0.984 395 D CA 1.762 55.842 54.000 0.133 0.000 0.834 395 D CB -0.306 40.538 40.800 0.072 0.000 0.955 395 D HN 0.532 nan 8.370 nan 0.000 0.465 396 V N -1.765 118.249 119.914 0.167 0.000 3.528 396 V HA 0.188 4.308 4.120 0.000 0.000 0.294 396 V C 0.073 176.352 176.094 0.309 0.000 1.404 396 V CA -0.382 62.042 62.300 0.208 0.000 1.065 396 V CB -0.030 31.933 31.823 0.232 0.000 0.904 396 V HN -0.235 nan 8.190 nan 0.000 0.435 397 D N 0.711 121.273 120.400 0.271 0.000 2.359 397 D HA 0.275 4.915 4.640 0.000 0.000 0.250 397 D C 1.248 177.661 176.300 0.189 0.000 1.264 397 D CA 0.296 54.441 54.000 0.242 0.000 0.911 397 D CB 1.472 42.427 40.800 0.258 0.000 1.056 397 D HN 0.023 nan 8.370 nan 0.000 0.499 398 V N 3.062 123.069 119.914 0.155 0.000 2.282 398 V HA -0.299 3.821 4.120 0.000 0.000 0.249 398 V C 2.304 178.305 176.094 -0.156 0.000 1.057 398 V CA 1.986 64.283 62.300 -0.006 0.000 1.032 398 V CB -0.550 31.224 31.823 -0.081 0.000 0.645 398 V HN 0.584 nan 8.190 nan 0.000 0.447 399 S N -0.978 114.639 115.700 -0.137 0.000 2.370 399 S HA -0.126 4.344 4.470 0.000 0.000 0.226 399 S C 0.791 175.399 174.600 0.014 0.000 1.033 399 S CA 1.269 59.389 58.200 -0.135 0.000 1.011 399 S CB -0.358 62.770 63.200 -0.119 0.000 0.852 399 S HN 0.511 nan 8.310 nan 0.000 0.457 403 L N 0.812 122.119 121.223 0.140 0.000 2.083 403 L HA -0.170 4.170 4.340 0.000 0.000 0.209 403 L C 2.343 179.140 176.870 -0.121 0.000 1.083 403 L CA 2.294 57.145 54.840 0.018 0.000 0.752 403 L CB -0.593 41.404 42.059 -0.102 0.000 0.899 403 L HN 0.447 nan 8.230 nan 0.000 0.433 404 T N -3.175 111.163 114.554 -0.360 0.000 2.881 404 T HA -0.160 4.191 4.350 0.000 0.000 0.270 404 T C 1.538 176.097 174.700 -0.235 0.000 1.068 404 T CA 1.009 62.877 62.100 -0.386 0.000 1.131 404 T CB -0.432 68.089 68.868 -0.578 0.000 0.871 404 T HN 0.111 nan 8.240 nan 0.000 0.479 405 F N 0.356 120.209 119.950 -0.161 0.000 2.179 405 F HA 0.312 4.840 4.527 0.000 0.000 0.292 405 F C 1.824 177.575 175.800 -0.083 0.000 1.089 405 F CA 0.413 58.280 58.000 -0.222 0.000 1.295 405 F CB -0.261 38.313 39.000 -0.710 0.000 1.041 405 F HN 0.117 nan 8.300 nan 0.000 0.487 406 F N -1.031 119.188 119.950 0.449 0.000 2.383 406 F HA 0.202 4.729 4.527 0.000 0.000 0.287 406 F C 0.730 176.596 175.800 0.110 0.000 1.069 406 F CA -0.433 57.748 58.000 0.302 0.000 1.402 406 F CB -0.887 38.259 39.000 0.242 0.000 1.116 406 F HN -0.330 nan 8.300 nan 0.000 0.549 407 L N 2.188 123.545 121.223 0.223 0.000 2.597 407 L HA 0.012 4.352 4.340 0.000 0.000 0.271 407 L C 1.026 177.833 176.870 -0.105 0.000 1.157 407 L CA 0.202 55.079 54.840 0.062 0.000 0.928 407 L CB -0.099 41.990 42.059 0.051 0.000 1.216 407 L HN 0.258 nan 8.230 nan 0.000 0.481 408 E N 1.933 122.010 120.200 -0.205 0.000 2.435 408 E HA -0.047 4.303 4.350 0.000 0.000 0.195 408 E C -0.104 176.339 176.600 -0.262 0.000 1.029 408 E CA 0.150 56.286 56.400 -0.441 0.000 0.865 408 E CB 0.217 29.655 29.700 -0.435 0.000 0.833 408 E HN 0.654 nan 8.360 nan 0.000 0.510 409 D N 1.373 121.693 120.400 -0.132 0.000 2.352 409 D HA -0.029 4.612 4.640 0.000 0.000 0.245 409 D C 0.265 176.535 176.300 -0.049 0.000 1.224 409 D CA -0.040 53.915 54.000 -0.076 0.000 0.879 409 D CB 0.806 41.584 40.800 -0.036 0.000 1.057 409 D HN -0.059 nan 8.370 nan 0.000 0.491 410 D N 2.976 123.346 120.400 -0.049 0.000 2.092 410 D HA -0.175 4.466 4.640 0.000 0.000 0.193 410 D C 1.171 177.479 176.300 0.014 0.000 0.994 410 D CA 1.055 55.045 54.000 -0.016 0.000 0.828 410 D CB 0.285 41.078 40.800 -0.013 0.000 0.963 410 D HN 0.585 nan 8.370 nan 0.000 0.450 411 D N 0.711 121.117 120.400 0.009 0.000 2.104 411 D HA -0.167 4.473 4.640 0.000 0.000 0.194 411 D C 1.928 178.247 176.300 0.032 0.000 0.994 411 D CA 0.841 54.853 54.000 0.020 0.000 0.830 411 D CB -0.183 40.623 40.800 0.011 0.000 0.959 411 D HN 0.235 nan 8.370 nan 0.000 0.452 412 K N 0.275 120.691 120.400 0.026 0.000 2.209 412 K HA -0.140 4.180 4.320 0.000 0.000 0.204 412 K C 2.160 178.802 176.600 0.070 0.000 1.048 412 K CA 0.418 56.727 56.287 0.038 0.000 0.940 412 K CB -0.037 32.478 32.500 0.025 0.000 0.729 412 K HN -0.006 nan 8.250 nan 0.000 0.451 413 L N 1.168 122.437 121.223 0.076 0.000 2.068 413 L HA -0.085 4.255 4.340 0.000 0.000 0.204 413 L C 2.120 179.119 176.870 0.215 0.000 1.076 413 L CA 1.827 56.752 54.840 0.142 0.000 0.753 413 L CB -0.470 41.636 42.059 0.080 0.000 0.910 413 L HN 0.105 nan 8.230 nan 0.000 0.439 414 E N -0.517 119.765 120.200 0.136 0.000 2.072 414 E HA -0.270 4.080 4.350 0.000 0.000 0.191 414 E C 2.170 178.817 176.600 0.078 0.000 0.985 414 E CA 1.475 57.944 56.400 0.115 0.000 0.801 414 E CB -0.501 29.241 29.700 0.071 0.000 0.750 414 E HN 0.601 nan 8.360 nan 0.000 0.452 415 Q N 0.524 120.364 119.800 0.067 0.000 2.096 415 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 415 Q C 2.263 178.293 176.000 0.050 0.000 0.982 415 Q CA 1.868 57.700 55.803 0.047 0.000 0.850 415 Q CB -0.297 28.466 28.738 0.042 0.000 0.901 415 Q HN 0.495 nan 8.270 nan 0.000 0.422 416 I N 0.223 120.842 120.570 0.082 0.000 2.252 416 I HA -0.259 3.911 4.170 0.000 0.000 0.245 416 I C 2.875 178.981 176.117 -0.017 0.000 1.102 416 I CA 1.168 62.515 61.300 0.078 0.000 1.385 416 I CB -0.407 37.691 38.000 0.164 0.000 1.064 416 I HN 0.210 nan 8.210 nan 0.000 0.414 417 R N 1.579 122.023 120.500 -0.093 0.000 2.080 417 R HA -0.212 4.128 4.340 0.000 0.000 0.236 417 R C 2.317 178.523 176.300 -0.157 0.000 1.137 417 R CA 1.769 57.639 56.100 -0.384 0.000 0.943 417 R CB -0.059 30.085 30.300 -0.259 0.000 0.846 417 R HN 0.267 nan 8.270 nan 0.000 0.431 418 K N 0.101 120.467 120.400 -0.057 0.000 2.009 418 K HA -0.156 4.164 4.320 0.000 0.000 0.210 418 K C 1.877 178.470 176.600 -0.011 0.000 1.049 418 K CA 1.830 58.099 56.287 -0.029 0.000 0.929 418 K CB -0.205 32.290 32.500 -0.007 0.000 0.714 418 K HN 0.281 nan 8.250 nan 0.000 0.440 419 D N 0.006 120.416 120.400 0.017 0.000 2.123 419 D HA -0.185 4.455 4.640 0.000 0.000 0.196 419 D C 1.885 178.238 176.300 0.087 0.000 0.992 419 D CA 1.189 55.215 54.000 0.043 0.000 0.833 419 D CB -0.265 40.567 40.800 0.054 0.000 0.954 419 D HN 0.164 nan 8.370 nan 0.000 0.455 420 Y N 1.793 122.062 120.300 -0.051 0.000 2.242 420 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 420 Y C 2.403 178.292 175.900 -0.018 0.000 1.137 420 Y CA 1.423 59.515 58.100 -0.013 0.000 1.181 420 Y CB -0.460 37.943 38.460 -0.094 0.000 0.989 420 Y HN -0.109 nan 8.280 nan 0.000 0.527 421 T N -0.772 113.733 114.554 -0.081 0.000 2.777 421 T HA -0.173 4.177 4.350 0.000 0.000 0.266 421 T C 2.152 176.768 174.700 -0.140 0.000 1.040 421 T CA 1.727 63.733 62.100 -0.158 0.000 1.141 421 T CB -0.571 68.234 68.868 -0.105 0.000 0.868 421 T HN 0.544 nan 8.240 nan 0.000 0.444 422 S N 0.480 116.133 115.700 -0.078 0.000 2.428 422 S HA 0.214 4.684 4.470 0.000 0.000 0.230 422 S C 1.992 176.556 174.600 -0.061 0.000 1.014 422 S CA 1.119 59.283 58.200 -0.060 0.000 0.957 422 S CB -0.390 62.791 63.200 -0.032 0.000 0.784 422 S HN 0.762 nan 8.310 nan 0.000 0.499 423 G N 0.624 109.405 108.800 -0.032 0.000 2.201 423 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 423 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 423 G C 0.382 175.331 174.900 0.082 0.000 0.994 423 G CA 0.032 45.174 45.100 0.070 0.000 0.644 423 G HN 1.167 nan 8.290 nan 0.000 0.508 427 T N -0.159 114.382 114.554 -0.021 0.000 2.701 427 T HA -0.113 4.237 4.350 0.000 0.000 0.263 427 T C 1.560 176.251 174.700 -0.015 0.000 1.040 427 T CA 1.913 64.080 62.100 0.111 0.000 1.147 427 T CB -0.320 68.615 68.868 0.111 0.000 0.865 427 T HN 0.878 nan 8.240 nan 0.000 0.426 428 G N 0.749 109.528 108.800 -0.035 0.000 2.475 428 G HA2 -0.260 3.701 3.960 0.000 0.000 0.220 428 G HA3 -0.260 3.701 3.960 0.000 0.000 0.220 428 G C 1.393 176.271 174.900 -0.036 0.000 1.125 428 G CA 1.133 46.210 45.100 -0.038 0.000 0.755 428 G HN 0.586 nan 8.290 nan 0.000 0.565 429 E N -0.540 119.640 120.200 -0.034 0.000 2.072 429 E HA -0.047 4.303 4.350 0.000 0.000 0.190 429 E C 2.352 178.934 176.600 -0.030 0.000 0.982 429 E CA 0.441 56.827 56.400 -0.024 0.000 0.803 429 E CB -0.152 29.538 29.700 -0.016 0.000 0.755 429 E HN 0.295 nan 8.360 nan 0.000 0.453 430 L N 1.729 122.915 121.223 -0.061 0.000 1.994 430 L HA -0.173 4.168 4.340 0.000 0.000 0.208 430 L C 1.896 178.719 176.870 -0.079 0.000 1.071 430 L CA 1.954 56.722 54.840 -0.120 0.000 0.745 430 L CB -0.414 41.423 42.059 -0.369 0.000 0.892 430 L HN -0.039 nan 8.230 nan 0.000 0.431 431 K N -0.606 119.747 120.400 -0.079 0.000 2.160 431 K HA -0.188 4.132 4.320 0.000 0.000 0.206 431 K C 1.941 178.528 176.600 -0.021 0.000 1.047 431 K CA 1.295 57.551 56.287 -0.051 0.000 0.930 431 K CB -0.134 32.335 32.500 -0.051 0.000 0.720 431 K HN 0.257 nan 8.250 nan 0.000 0.450 432 K N 0.207 120.597 120.400 -0.018 0.000 2.155 432 K HA -0.020 4.300 4.320 0.000 0.000 0.203 432 K C 2.066 178.671 176.600 0.009 0.000 1.052 432 K CA 1.069 57.354 56.287 -0.004 0.000 0.948 432 K CB -0.162 32.334 32.500 -0.005 0.000 0.728 432 K HN 0.138 nan 8.250 nan 0.000 0.448 433 A N 1.189 124.015 122.820 0.010 0.000 1.930 433 A HA -0.110 4.210 4.320 0.000 0.000 0.217 433 A C 2.180 179.793 177.584 0.048 0.000 1.175 433 A CA 0.974 53.029 52.037 0.030 0.000 0.627 433 A CB -0.380 18.641 19.000 0.035 0.000 0.815 433 A HN 0.192 nan 8.150 nan 0.000 0.443 434 L N 0.043 121.294 121.223 0.048 0.000 2.023 434 L HA -0.003 4.338 4.340 0.000 0.000 0.205 434 L C 2.218 179.132 176.870 0.073 0.000 1.073 434 L CA 1.622 56.512 54.840 0.083 0.000 0.745 434 L CB -0.469 41.634 42.059 0.073 0.000 0.900 434 L HN 0.410 nan 8.230 nan 0.000 0.435 435 I N -0.328 120.269 120.570 0.044 0.000 2.248 435 I HA -0.325 3.845 4.170 0.000 0.000 0.248 435 I C 2.066 178.203 176.117 0.032 0.000 1.107 435 I CA 1.510 62.831 61.300 0.036 0.000 1.373 435 I CB -0.414 37.598 38.000 0.021 0.000 1.055 435 I HN 0.411 nan 8.210 nan 0.000 0.418 436 E N -0.134 120.085 120.200 0.032 0.000 2.482 436 E HA -0.071 4.279 4.350 0.000 0.000 0.196 436 E C 1.960 178.579 176.600 0.031 0.000 1.047 436 E CA 0.440 56.856 56.400 0.027 0.000 0.869 436 E CB 0.365 30.080 29.700 0.024 0.000 0.836 436 E HN 0.358 nan 8.360 nan 0.000 0.520 437 V N 0.301 120.242 119.914 0.045 0.000 2.922 437 V HA -0.055 4.066 4.120 0.000 0.000 0.242 437 V C 1.910 178.012 176.094 0.013 0.000 1.094 437 V CA 0.522 62.852 62.300 0.050 0.000 1.106 437 V CB 0.063 31.945 31.823 0.099 0.000 0.799 437 V HN 0.226 nan 8.190 nan 0.000 0.474 438 L N -0.362 120.866 121.223 0.008 0.000 2.044 438 L HA -0.160 4.181 4.340 0.000 0.000 0.205 438 L C 2.646 179.491 176.870 -0.041 0.000 1.075 438 L CA 1.538 56.345 54.840 -0.056 0.000 0.747 438 L CB -0.668 41.390 42.059 -0.001 0.000 0.903 438 L HN 0.343 nan 8.230 nan 0.000 0.435 439 Q N 0.230 120.028 119.800 -0.003 0.000 2.096 439 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 439 Q C -0.562 175.438 176.000 0.001 0.000 0.993 439 Q CA 2.013 57.819 55.803 0.005 0.000 0.862 439 Q CB -1.129 27.617 28.738 0.014 0.000 0.915 439 Q HN 0.471 nan 8.270 nan 0.000 0.416 440 P HA -0.130 nan 4.420 nan 0.000 0.222 440 P C 1.335 178.633 177.300 -0.004 0.000 1.153 440 P CA 0.860 63.962 63.100 0.003 0.000 0.798 440 P CB 0.072 31.777 31.700 0.008 0.000 0.796 441 L N 0.277 121.479 121.223 -0.034 0.000 1.973 441 L HA -0.087 4.253 4.340 0.000 0.000 0.208 441 L C 2.603 179.453 176.870 -0.033 0.000 1.073 441 L CA 1.757 56.558 54.840 -0.065 0.000 0.746 441 L CB -1.366 40.570 42.059 -0.206 0.000 0.891 441 L HN -0.237 nan 8.230 nan 0.000 0.433 442 I N -0.127 120.414 120.570 -0.048 0.000 2.208 442 I HA -0.339 3.832 4.170 0.000 0.000 0.245 442 I C 2.638 178.791 176.117 0.060 0.000 1.097 442 I CA 1.251 62.557 61.300 0.010 0.000 1.363 442 I CB -0.814 37.188 38.000 0.002 0.000 1.051 442 I HN 0.438 nan 8.210 nan 0.000 0.413 443 A N 0.759 123.599 122.820 0.032 0.000 1.873 443 A HA -0.282 4.038 4.320 0.000 0.000 0.218 443 A C 2.227 179.831 177.584 0.032 0.000 1.193 443 A CA 2.138 54.194 52.037 0.030 0.000 0.629 443 A CB -0.786 18.225 19.000 0.019 0.000 0.826 443 A HN 0.484 nan 8.150 nan 0.000 0.447 444 E N -1.779 118.442 120.200 0.034 0.000 2.118 444 E HA -0.251 4.099 4.350 0.000 0.000 0.195 444 E C 1.959 178.582 176.600 0.038 0.000 0.992 444 E CA 1.371 57.788 56.400 0.029 0.000 0.804 444 E CB -0.282 29.437 29.700 0.031 0.000 0.741 444 E HN 0.867 nan 8.360 nan 0.000 0.458 445 H N 1.229 120.285 119.070 -0.023 0.000 2.321 445 H HA -0.093 4.463 4.556 0.000 0.000 0.300 445 H C 1.991 177.303 175.328 -0.026 0.000 1.087 445 H CA 1.972 58.003 56.048 -0.028 0.000 1.319 445 H CB 0.119 29.864 29.762 -0.029 0.000 1.379 445 H HN 0.109 nan 8.280 nan 0.000 0.501 446 Q N -0.329 119.459 119.800 -0.020 0.000 2.124 446 Q HA -0.128 4.213 4.340 0.000 0.000 0.202 446 Q C 2.548 178.493 176.000 -0.092 0.000 0.977 446 Q CA 1.209 56.974 55.803 -0.064 0.000 0.850 446 Q CB -0.132 28.612 28.738 0.010 0.000 0.901 446 Q HN 0.592 nan 8.270 nan 0.000 0.429 447 A N 1.573 124.356 122.820 -0.061 0.000 1.873 447 A HA -0.178 4.142 4.320 0.000 0.000 0.215 447 A C 2.074 179.610 177.584 -0.079 0.000 1.186 447 A CA 1.187 53.192 52.037 -0.053 0.000 0.616 447 A CB -0.364 18.620 19.000 -0.028 0.000 0.823 447 A HN 0.185 nan 8.150 nan 0.000 0.442 448 R N -0.912 119.524 120.500 -0.107 0.000 2.081 448 R HA -0.115 4.225 4.340 0.000 0.000 0.235 448 R C 2.493 178.696 176.300 -0.161 0.000 1.131 448 R CA 1.414 57.443 56.100 -0.118 0.000 0.960 448 R CB -0.411 29.816 30.300 -0.120 0.000 0.856 448 R HN 0.568 nan 8.270 nan 0.000 0.436 449 R N 1.617 121.961 120.500 -0.261 0.000 2.081 449 R HA -0.147 4.194 4.340 0.000 0.000 0.235 449 R C 2.166 178.380 176.300 -0.142 0.000 1.131 449 R CA 1.624 57.573 56.100 -0.251 0.000 0.960 449 R CB -0.092 30.009 30.300 -0.332 0.000 0.856 449 R HN 0.045 nan 8.270 nan 0.000 0.436 450 K N 0.853 121.186 120.400 -0.112 0.000 2.280 450 K HA -0.164 4.156 4.320 0.000 0.000 0.202 450 K C 1.408 177.976 176.600 -0.053 0.000 1.047 450 K CA 1.799 58.045 56.287 -0.069 0.000 0.942 450 K CB 0.075 32.544 32.500 -0.052 0.000 0.739 450 K HN 0.460 nan 8.250 nan 0.000 0.457 451 E N -0.227 119.940 120.200 -0.055 0.000 2.479 451 E HA 0.024 4.374 4.350 0.000 0.000 0.193 451 E C -0.423 176.162 176.600 -0.024 0.000 1.049 451 E CA -0.124 56.257 56.400 -0.032 0.000 0.870 451 E CB 0.464 30.149 29.700 -0.025 0.000 0.944 451 E HN -0.081 nan 8.360 nan 0.000 0.492 452 V N 3.262 123.150 119.914 -0.043 0.000 2.389 452 V HA 0.092 4.212 4.120 0.000 0.000 0.264 452 V C 0.674 176.756 176.094 -0.020 0.000 1.049 452 V CA -0.009 62.272 62.300 -0.032 0.000 0.932 452 V CB 0.439 32.215 31.823 -0.078 0.000 1.011 452 V HN 0.357 nan 8.190 nan 0.000 0.475 453 T N 0.570 115.128 114.554 0.006 0.000 2.847 453 T HA 0.212 4.562 4.350 0.000 0.000 0.279 453 T C 0.816 175.524 174.700 0.014 0.000 0.984 453 T CA -0.679 61.425 62.100 0.007 0.000 0.988 453 T CB 1.110 69.987 68.868 0.016 0.000 1.040 453 T HN 0.523 nan 8.240 nan 0.000 0.528 454 D N -0.150 120.257 120.400 0.010 0.000 2.219 454 D HA -0.072 4.568 4.640 0.000 0.000 0.205 454 D C 1.898 178.219 176.300 0.036 0.000 0.970 454 D CA 0.691 54.700 54.000 0.015 0.000 0.851 454 D CB 0.012 40.818 40.800 0.011 0.000 0.943 454 D HN 0.567 nan 8.370 nan 0.000 0.488 455 E N 0.647 120.870 120.200 0.038 0.000 2.028 455 E HA -0.110 4.241 4.350 0.000 0.000 0.191 455 E C 2.313 178.957 176.600 0.073 0.000 0.988 455 E CA 0.334 56.761 56.400 0.046 0.000 0.799 455 E CB -0.040 29.680 29.700 0.034 0.000 0.755 455 E HN 0.220 nan 8.360 nan 0.000 0.447 456 I N 0.971 121.596 120.570 0.091 0.000 2.163 456 I HA -0.234 3.936 4.170 0.000 0.000 0.243 456 I C 2.617 178.893 176.117 0.265 0.000 1.085 456 I CA 0.813 62.217 61.300 0.173 0.000 1.347 456 I CB -1.439 36.672 38.000 0.185 0.000 1.044 456 I HN -0.048 nan 8.210 nan 0.000 0.408 457 V N 1.214 121.218 119.914 0.150 0.000 2.252 457 V HA -0.339 3.781 4.120 0.000 0.000 0.249 457 V C 2.654 178.839 176.094 0.152 0.000 1.056 457 V CA 2.325 64.690 62.300 0.108 0.000 1.022 457 V CB -0.883 30.944 31.823 0.006 0.000 0.641 457 V HN 0.414 nan 8.190 nan 0.000 0.445 458 K N -0.170 120.297 120.400 0.113 0.000 2.113 458 K HA -0.285 4.035 4.320 0.000 0.000 0.208 458 K C 2.243 178.922 176.600 0.131 0.000 1.047 458 K CA 2.180 58.535 56.287 0.113 0.000 0.928 458 K CB -0.176 32.374 32.500 0.084 0.000 0.716 458 K HN 0.612 nan 8.250 nan 0.000 0.446 459 E N -0.532 119.740 120.200 0.121 0.000 2.072 459 E HA -0.099 4.251 4.350 0.000 0.000 0.191 459 E C 0.211 176.859 176.600 0.079 0.000 0.985 459 E CA 0.313 56.750 56.400 0.063 0.000 0.801 459 E CB 0.001 29.692 29.700 -0.014 0.000 0.750 459 E HN 0.122 nan 8.360 nan 0.000 0.452 463 P HA 0.244 nan 4.420 nan 0.000 0.264 463 P C -0.399 176.723 177.300 -0.298 0.000 1.193 463 P CA 0.014 62.819 63.100 -0.491 0.000 0.763 463 P CB 0.498 32.082 31.700 -0.193 0.000 0.810 464 R N 0.791 121.050 120.500 -0.402 0.000 2.728 464 R HA 0.429 4.769 4.340 0.000 0.000 0.274 464 R C -0.993 175.143 176.300 -0.274 0.000 1.030 464 R CA -1.262 54.693 56.100 -0.243 0.000 0.876 464 R CB 0.980 31.184 30.300 -0.159 0.000 1.259 464 R HN 0.187 nan 8.270 nan 0.000 0.468 465 K N 1.569 121.850 120.400 -0.199 0.000 2.401 465 K HA 0.233 4.553 4.320 0.000 0.000 0.278 465 K C -0.529 175.954 176.600 -0.195 0.000 1.018 465 K CA -0.194 55.975 56.287 -0.197 0.000 0.981 465 K CB 0.556 32.974 32.500 -0.136 0.000 0.933 465 K HN 0.464 nan 8.250 nan 0.000 0.477 466 L N 1.063 122.155 121.223 -0.219 0.000 2.585 466 L HA 0.460 4.801 4.340 0.000 0.000 0.260 466 L C 0.354 177.146 176.870 -0.129 0.000 1.085 466 L CA -0.772 53.960 54.840 -0.181 0.000 0.913 466 L CB 1.530 43.460 42.059 -0.215 0.000 1.638 466 L HN 0.681 nan 8.230 nan 0.000 0.531 467 S N 0.000 115.640 115.700 -0.099 0.000 2.498 467 S HA 0.000 4.470 4.470 0.000 0.000 0.327 467 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 467 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 467 S HN 0.000 nan 8.310 nan 0.000 0.517