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 3dao_1_B DATA FIRST_RESID -9 DATA SEQUENCE HHHENLYFQG XIKLIATDID GTLVKDGSLL IDPEYXSVID RLIDKGIIFV DATA SEQUENCE VCSGRQFSSE FKLFAPIKHK LLYITDGGTV VRTPKEILKT YPXDEDIWKG DATA SEQUENCE XCRXVRDELP ACDYFAATPD FCFAEDGGSP IFHLLRDSYG FEXREVDDIT DATA SEQUENCE RLDRNDIIKF TVFHPDKCEE LCTPVFIPAW NKKAHLAAAG KEWVDCNAKG DATA SEQUENCE VSKWTALSYL IDRFDLLPDE VCCFGDNLND IEXLQNAGIS YAVSNARQEV DATA SEQUENCE IAAAKHTCAP YWENGVLSVL KSFL 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 -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 175.168 175.328 -0.266 0.000 0.993 -9 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 -9 H CB 0.000 29.795 29.762 0.055 0.000 1.292 -8 H N 3.094 121.806 119.070 -0.595 0.000 3.018 -8 H HA 0.327 4.896 4.556 0.022 0.000 0.334 -8 H C -1.188 173.769 175.328 -0.618 0.000 0.983 -8 H CA -0.361 55.428 56.048 -0.432 0.000 1.363 -8 H CB 0.796 30.436 29.762 -0.202 0.000 1.668 -8 H HN 0.524 nan 8.280 nan 0.000 0.513 -7 H N 4.225 123.149 119.070 -0.244 0.000 2.791 -7 H HA 0.212 4.781 4.556 0.022 0.000 0.272 -7 H C -0.694 174.503 175.328 -0.219 0.000 1.188 -7 H CA -0.491 55.473 56.048 -0.140 0.000 1.436 -7 H CB 1.005 30.738 29.762 -0.047 0.000 1.467 -7 H HN 0.710 nan 8.280 nan 0.000 0.500 -6 E N 2.783 122.918 120.200 -0.109 0.000 2.222 -6 E HA 0.247 4.610 4.350 0.022 0.000 0.267 -6 E C -0.938 175.640 176.600 -0.037 0.000 0.884 -6 E CA -0.926 55.430 56.400 -0.073 0.000 0.764 -6 E CB 1.298 30.978 29.700 -0.033 0.000 1.169 -6 E HN 0.281 nan 8.360 nan 0.000 0.413 -5 N N 3.894 122.536 118.700 -0.097 0.000 2.419 -5 N HA 0.267 5.020 4.740 0.022 0.000 0.264 -5 N C -0.868 174.461 175.510 -0.301 0.000 1.031 -5 N CA -0.137 52.730 53.050 -0.306 0.000 0.951 -5 N CB 0.930 39.057 38.487 -0.600 0.000 1.101 -5 N HN 0.456 nan 8.380 nan 0.000 0.488 -4 L N 3.656 124.738 121.223 -0.234 0.000 2.360 -4 L HA 0.282 4.635 4.340 0.022 0.000 0.265 -4 L C 0.370 177.195 176.870 -0.075 0.000 1.066 -4 L CA -0.520 54.292 54.840 -0.048 0.000 0.929 -4 L CB 0.164 42.246 42.059 0.039 0.000 1.306 -4 L HN 0.592 nan 8.230 nan 0.000 0.434 -3 Y N 0.787 121.104 120.300 0.028 0.000 2.421 -3 Y HA -0.121 4.442 4.550 0.023 0.000 0.292 -3 Y C 1.423 177.214 175.900 -0.182 0.000 1.136 -3 Y CA 1.236 59.263 58.100 -0.122 0.000 1.255 -3 Y CB -0.185 38.099 38.460 -0.294 0.000 0.991 -3 Y HN 0.458 nan 8.280 nan 0.000 0.552 -2 F N -0.969 119.092 119.950 0.184 0.000 2.641 -2 F HA 0.138 4.678 4.527 0.021 0.000 0.302 -2 F C 1.271 177.154 175.800 0.137 0.000 1.098 -2 F CA -0.026 58.016 58.000 0.070 0.000 1.318 -2 F CB 0.364 39.264 39.000 -0.168 0.000 1.035 -2 F HN -0.014 nan 8.300 nan 0.000 0.551 -1 Q N -0.047 119.900 119.800 0.246 0.000 2.185 -1 Q HA 0.463 4.816 4.340 0.022 0.000 0.234 -1 Q C 0.889 176.969 176.000 0.133 0.000 0.819 -1 Q CA 0.500 56.406 55.803 0.171 0.000 0.961 -1 Q CB 1.762 30.573 28.738 0.121 0.000 1.140 -1 Q HN 0.344 nan 8.270 nan 0.000 0.492 3 K N 3.967 124.340 120.400 -0.046 0.000 2.425 3 K HA 0.443 4.776 4.320 0.022 0.000 0.201 3 K C -0.146 176.387 176.600 -0.112 0.000 1.128 3 K CA 0.205 56.451 56.287 -0.069 0.000 1.000 3 K CB 1.820 34.295 32.500 -0.042 0.000 0.961 3 K HN 0.546 nan 8.250 nan 0.000 0.555 4 L N 0.968 122.123 121.223 -0.114 0.000 2.493 4 L HA 0.508 4.861 4.340 0.022 0.000 0.265 4 L C -1.671 175.098 176.870 -0.169 0.000 0.954 4 L CA -0.645 54.111 54.840 -0.140 0.000 0.844 4 L CB 1.725 43.728 42.059 -0.093 0.000 1.302 4 L HN -0.119 nan 8.230 nan 0.000 0.405 5 I N 4.430 124.851 120.570 -0.248 0.000 2.406 5 I HA 0.701 4.885 4.170 0.022 0.000 0.290 5 I C -0.230 175.588 176.117 -0.499 0.000 0.999 5 I CA -0.473 60.643 61.300 -0.306 0.000 1.124 5 I CB 1.994 39.834 38.000 -0.267 0.000 1.289 5 I HN 0.677 nan 8.210 nan 0.000 0.441 6 A N 4.071 126.730 122.820 -0.268 0.000 2.355 6 A HA 0.843 5.176 4.320 0.022 0.000 0.317 6 A C -0.528 177.025 177.584 -0.052 0.000 1.094 6 A CA -0.536 51.355 52.037 -0.243 0.000 0.764 6 A CB 1.850 20.801 19.000 -0.082 0.000 1.230 6 A HN 0.592 nan 8.150 nan 0.000 0.448 7 T N 0.706 115.214 114.554 -0.078 0.000 2.916 7 T HA 0.447 4.810 4.350 0.022 0.000 0.305 7 T C -0.922 173.842 174.700 0.107 0.000 1.119 7 T CA -0.475 61.701 62.100 0.127 0.000 1.008 7 T CB 1.246 70.216 68.868 0.170 0.000 1.129 7 T HN 0.708 nan 8.240 nan 0.000 0.480 8 D N 1.609 122.094 120.400 0.142 0.000 2.384 8 D HA 0.369 5.022 4.640 0.022 0.000 0.244 8 D C 1.043 177.418 176.300 0.125 0.000 1.251 8 D CA -0.172 53.903 54.000 0.124 0.000 0.961 8 D CB 0.729 41.604 40.800 0.125 0.000 1.116 8 D HN 0.548 nan 8.370 nan 0.000 0.484 9 I N -0.539 120.095 120.570 0.107 0.000 3.632 9 I HA 0.022 4.205 4.170 0.022 0.000 0.246 9 I C 0.195 176.320 176.117 0.012 0.000 1.125 9 I CA -0.285 61.063 61.300 0.079 0.000 1.519 9 I CB 0.096 38.167 38.000 0.119 0.000 1.555 9 I HN 0.142 nan 8.210 nan 0.000 0.452 10 D N 2.171 122.583 120.400 0.020 0.000 2.382 10 D HA 0.212 4.865 4.640 0.022 0.000 0.259 10 D C 0.946 177.248 176.300 0.004 0.000 1.224 10 D CA 1.247 55.237 54.000 -0.016 0.000 0.894 10 D CB 1.107 41.915 40.800 0.013 0.000 1.127 10 D HN 0.618 nan 8.370 nan 0.000 0.487 11 G N 2.615 111.378 108.800 -0.062 0.000 2.199 11 G HA2 -0.332 3.641 3.960 0.022 0.000 0.254 11 G HA3 -0.332 3.641 3.960 0.022 0.000 0.254 11 G C 1.148 176.146 174.900 0.163 0.000 0.982 11 G CA 0.692 45.831 45.100 0.065 0.000 0.632 11 G HN 0.531 nan 8.290 nan 0.000 0.529 12 T N -0.135 114.469 114.554 0.084 0.000 3.044 12 T HA 0.345 4.708 4.350 0.022 0.000 0.237 12 T C 2.306 177.059 174.700 0.089 0.000 1.001 12 T CA 1.151 63.324 62.100 0.121 0.000 1.160 12 T CB 0.053 68.992 68.868 0.119 0.000 0.889 12 T HN 0.205 nan 8.240 nan 0.000 0.442 13 L N 1.131 122.341 121.223 -0.022 0.000 2.425 13 L HA 0.372 4.725 4.340 0.022 0.000 0.215 13 L C 0.445 177.228 176.870 -0.145 0.000 1.065 13 L CA -0.018 54.740 54.840 -0.137 0.000 0.842 13 L CB 0.525 42.410 42.059 -0.291 0.000 1.033 13 L HN 0.166 nan 8.230 nan 0.000 0.474 14 V N -3.716 116.033 119.914 -0.275 0.000 3.188 14 V HA 0.388 4.521 4.120 0.022 0.000 0.305 14 V C -0.502 175.084 176.094 -0.846 0.000 1.232 14 V CA -1.378 60.662 62.300 -0.433 0.000 1.043 14 V CB 1.987 33.660 31.823 -0.250 0.000 1.068 14 V HN 0.084 nan 8.190 nan 0.000 0.439 15 K N 1.372 121.252 120.400 -0.866 0.000 2.489 15 K HA 0.041 4.374 4.320 0.022 0.000 0.278 15 K C 0.090 176.538 176.600 -0.253 0.000 1.000 15 K CA 0.132 56.074 56.287 -0.576 0.000 1.012 15 K CB 0.278 32.705 32.500 -0.121 0.000 0.903 15 K HN 0.998 nan 8.250 nan 0.000 0.485 16 D N 3.176 123.494 120.400 -0.137 0.000 2.586 16 D HA -0.016 4.637 4.640 0.022 0.000 0.234 16 D C 0.955 177.246 176.300 -0.014 0.000 1.132 16 D CA 2.114 56.089 54.000 -0.041 0.000 0.860 16 D CB 0.112 40.928 40.800 0.026 0.000 1.159 16 D HN 0.741 nan 8.370 nan 0.000 0.490 17 G N 2.496 111.292 108.800 -0.007 0.000 2.176 17 G HA2 -0.280 3.693 3.960 0.022 0.000 0.253 17 G HA3 -0.280 3.693 3.960 0.022 0.000 0.253 17 G C 0.516 175.411 174.900 -0.007 0.000 0.979 17 G CA 0.427 45.534 45.100 0.013 0.000 0.641 17 G HN 0.823 nan 8.290 nan 0.000 0.530 18 S N -0.387 115.289 115.700 -0.041 0.000 2.560 18 S HA 0.469 4.952 4.470 0.022 0.000 0.284 18 S C 1.585 176.153 174.600 -0.054 0.000 1.327 18 S CA 0.047 58.218 58.200 -0.049 0.000 1.055 18 S CB 0.499 63.653 63.200 -0.077 0.000 0.868 18 S HN 0.462 nan 8.310 nan 0.000 0.506 19 L N 4.205 125.401 121.223 -0.045 0.000 2.640 19 L HA 0.358 4.711 4.340 0.022 0.000 0.230 19 L C -0.306 176.518 176.870 -0.077 0.000 1.123 19 L CA 0.100 54.909 54.840 -0.052 0.000 0.900 19 L CB -0.118 41.922 42.059 -0.032 0.000 1.146 19 L HN 0.444 nan 8.230 nan 0.000 0.484 20 L N 0.276 121.452 121.223 -0.079 0.000 2.342 20 L HA 0.618 4.971 4.340 0.022 0.000 0.271 20 L C -0.818 175.986 176.870 -0.110 0.000 1.008 20 L CA -0.498 54.292 54.840 -0.083 0.000 0.818 20 L CB 2.913 44.947 42.059 -0.042 0.000 1.296 20 L HN -0.108 nan 8.230 nan 0.000 0.427 21 I N 0.639 121.136 120.570 -0.120 0.000 2.841 21 I HA 0.250 4.433 4.170 0.022 0.000 0.298 21 I C -1.087 175.017 176.117 -0.021 0.000 1.304 21 I CA -0.544 60.685 61.300 -0.120 0.000 1.019 21 I CB 2.366 40.181 38.000 -0.308 0.000 1.282 21 I HN 0.595 nan 8.210 nan 0.000 0.432 22 D N 8.565 129.022 120.400 0.095 0.000 2.520 22 D HA 0.038 4.691 4.640 0.022 0.000 0.243 22 D C -1.594 174.765 176.300 0.097 0.000 1.160 22 D CA -1.135 52.937 54.000 0.119 0.000 0.877 22 D CB 1.420 42.326 40.800 0.176 0.000 1.150 22 D HN 0.304 nan 8.370 nan 0.000 0.494 23 P HA -0.145 nan 4.420 nan 0.000 0.225 23 P C 1.086 178.391 177.300 0.009 0.000 1.148 23 P CA 0.735 63.842 63.100 0.011 0.000 0.779 23 P CB 0.293 31.990 31.700 -0.005 0.000 0.780 24 E N -1.219 118.973 120.200 -0.013 0.000 2.204 24 E HA -0.156 4.207 4.350 0.022 0.000 0.195 24 E C 0.442 176.986 176.600 -0.094 0.000 0.990 24 E CA 0.271 56.628 56.400 -0.071 0.000 0.821 24 E CB -0.265 29.363 29.700 -0.120 0.000 0.750 24 E HN 0.182 nan 8.360 nan 0.000 0.477 28 V N 3.286 123.170 119.914 -0.049 0.000 2.358 28 V HA -0.012 4.121 4.120 0.022 0.000 0.246 28 V C 2.268 178.327 176.094 -0.059 0.000 1.047 28 V CA 2.199 64.472 62.300 -0.044 0.000 1.035 28 V CB -0.650 31.136 31.823 -0.061 0.000 0.658 28 V HN 0.571 nan 8.190 nan 0.000 0.452 29 I N 0.276 120.772 120.570 -0.124 0.000 2.226 29 I HA -0.246 3.937 4.170 0.022 0.000 0.245 29 I C 2.365 178.364 176.117 -0.196 0.000 1.100 29 I CA 1.957 63.084 61.300 -0.288 0.000 1.374 29 I CB -0.442 37.205 38.000 -0.588 0.000 1.057 29 I HN 0.360 nan 8.210 nan 0.000 0.413 30 D N 0.989 121.314 120.400 -0.126 0.000 2.123 30 D HA -0.189 4.464 4.640 0.022 0.000 0.196 30 D C 2.329 178.603 176.300 -0.044 0.000 0.992 30 D CA 1.526 55.478 54.000 -0.080 0.000 0.833 30 D CB 0.050 40.825 40.800 -0.042 0.000 0.954 30 D HN 0.143 nan 8.370 nan 0.000 0.455 31 R N -0.432 120.051 120.500 -0.028 0.000 2.081 31 R HA -0.045 4.308 4.340 0.022 0.000 0.235 31 R C 2.565 178.870 176.300 0.008 0.000 1.131 31 R CA 0.847 56.946 56.100 -0.002 0.000 0.960 31 R CB -0.321 29.985 30.300 0.009 0.000 0.856 31 R HN 0.280 nan 8.270 nan 0.000 0.436 32 L N 0.322 121.548 121.223 0.005 0.000 2.046 32 L HA -0.187 4.166 4.340 0.022 0.000 0.208 32 L C 2.351 179.225 176.870 0.006 0.000 1.077 32 L CA 1.311 56.166 54.840 0.025 0.000 0.747 32 L CB -0.369 41.718 42.059 0.048 0.000 0.896 32 L HN 0.193 nan 8.230 nan 0.000 0.432 33 I N -0.269 120.292 120.570 -0.016 0.000 2.252 33 I HA -0.270 3.913 4.170 0.022 0.000 0.245 33 I C 1.929 178.035 176.117 -0.019 0.000 1.102 33 I CA 1.095 62.380 61.300 -0.024 0.000 1.385 33 I CB -0.389 37.581 38.000 -0.050 0.000 1.064 33 I HN 0.242 nan 8.210 nan 0.000 0.414 34 D N 1.066 121.460 120.400 -0.010 0.000 2.263 34 D HA -0.148 4.505 4.640 0.022 0.000 0.208 34 D C 1.930 178.233 176.300 0.006 0.000 0.971 34 D CA 1.074 55.075 54.000 0.002 0.000 0.867 34 D CB -0.147 40.657 40.800 0.008 0.000 0.929 34 D HN 0.317 nan 8.370 nan 0.000 0.492 35 K N -0.692 119.713 120.400 0.009 0.000 2.459 35 K HA 0.149 4.482 4.320 0.022 0.000 0.193 35 K C 1.145 177.748 176.600 0.003 0.000 1.030 35 K CA 0.544 56.840 56.287 0.016 0.000 1.026 35 K CB 0.567 33.087 32.500 0.034 0.000 0.809 35 K HN 0.153 nan 8.250 nan 0.000 0.504 36 G N 1.235 110.027 108.800 -0.013 0.000 2.163 36 G HA2 -0.211 3.762 3.960 0.022 0.000 0.213 36 G HA3 -0.211 3.762 3.960 0.022 0.000 0.213 36 G C 0.058 174.922 174.900 -0.060 0.000 0.991 36 G CA -0.510 44.570 45.100 -0.033 0.000 0.653 36 G HN 0.157 nan 8.290 nan 0.000 0.518 37 I N 1.491 122.030 120.570 -0.052 0.000 2.428 37 I HA 0.373 4.556 4.170 0.022 0.000 0.289 37 I C 0.916 176.983 176.117 -0.084 0.000 1.019 37 I CA -0.682 60.573 61.300 -0.075 0.000 1.351 37 I CB 1.094 39.054 38.000 -0.067 0.000 1.412 37 I HN -0.014 nan 8.210 nan 0.000 0.513 38 I N 5.987 126.468 120.570 -0.148 0.000 2.371 38 I HA 0.145 4.328 4.170 0.022 0.000 0.290 38 I C -0.492 175.565 176.117 -0.100 0.000 1.028 38 I CA -0.006 61.182 61.300 -0.186 0.000 1.345 38 I CB 0.514 38.293 38.000 -0.368 0.000 1.407 38 I HN 0.376 nan 8.210 nan 0.000 0.501 39 F N 7.256 127.099 119.950 -0.179 0.000 2.444 39 F HA 0.575 5.115 4.527 0.021 0.000 0.342 39 F C -0.574 175.102 175.800 -0.206 0.000 1.121 39 F CA -0.552 57.346 58.000 -0.169 0.000 0.997 39 F CB 1.276 40.175 39.000 -0.170 0.000 1.130 39 F HN 0.014 nan 8.300 nan 0.000 0.454 40 V N 6.427 126.053 119.914 -0.479 0.000 2.487 40 V HA 0.364 4.497 4.120 0.022 0.000 0.298 40 V C -0.592 175.306 176.094 -0.327 0.000 1.028 40 V CA -1.026 61.094 62.300 -0.300 0.000 0.860 40 V CB 1.446 33.160 31.823 -0.182 0.000 0.991 40 V HN 0.496 nan 8.190 nan 0.000 0.427 41 V N 3.752 123.512 119.914 -0.258 0.000 2.432 41 V HA 0.228 4.361 4.120 0.022 0.000 0.271 41 V C 0.183 176.267 176.094 -0.017 0.000 1.046 41 V CA -0.098 62.106 62.300 -0.160 0.000 0.945 41 V CB 1.118 32.778 31.823 -0.272 0.000 0.992 41 V HN 1.041 nan 8.190 nan 0.000 0.471 42 C N 5.777 125.092 119.300 0.025 0.000 2.653 42 C HA 0.736 5.209 4.460 0.022 0.000 0.291 42 C C 0.052 175.091 174.990 0.082 0.000 1.064 42 C CA -0.174 58.877 59.018 0.055 0.000 1.469 42 C CB -0.215 27.547 27.740 0.036 0.000 1.861 42 C HN 0.936 nan 8.230 nan 0.000 0.434 43 S N 2.295 118.053 115.700 0.097 0.000 2.618 43 S HA 0.670 5.153 4.470 0.022 0.000 0.277 43 S C 0.953 175.601 174.600 0.080 0.000 1.138 43 S CA 0.403 58.661 58.200 0.097 0.000 0.844 43 S CB 1.510 64.785 63.200 0.125 0.000 1.127 43 S HN 0.973 nan 8.310 nan 0.000 0.474 44 G N 1.189 110.029 108.800 0.066 0.000 2.598 44 G HA2 0.082 4.055 3.960 0.022 0.000 0.215 44 G HA3 0.082 4.055 3.960 0.022 0.000 0.215 44 G C 0.539 175.462 174.900 0.039 0.000 1.131 44 G CA 0.070 45.199 45.100 0.048 0.000 0.785 44 G HN 0.632 nan 8.290 nan 0.000 0.539 45 R N 0.016 120.552 120.500 0.060 0.000 2.738 45 R HA 0.244 4.597 4.340 0.022 0.000 0.268 45 R C -0.022 176.313 176.300 0.059 0.000 1.062 45 R CA -0.319 55.813 56.100 0.053 0.000 1.158 45 R CB 0.339 30.689 30.300 0.083 0.000 1.046 45 R HN 0.162 nan 8.270 nan 0.000 0.493 46 Q N 0.864 120.680 119.800 0.025 0.000 2.394 46 Q HA -0.030 4.323 4.340 0.022 0.000 0.248 46 Q C 0.567 176.633 176.000 0.110 0.000 0.992 46 Q CA 0.082 55.907 55.803 0.035 0.000 0.888 46 Q CB 0.201 28.918 28.738 -0.035 0.000 1.257 46 Q HN 0.512 nan 8.270 nan 0.000 0.462 47 F N 1.299 121.222 119.950 -0.045 0.000 2.120 47 F HA -0.283 4.257 4.527 0.021 0.000 0.300 47 F C 1.939 177.707 175.800 -0.053 0.000 1.095 47 F CA 2.100 60.052 58.000 -0.081 0.000 1.249 47 F CB -0.611 38.281 39.000 -0.179 0.000 0.995 47 F HN 0.643 nan 8.300 nan 0.000 0.480 48 S N -1.449 114.155 115.700 -0.159 0.000 2.382 48 S HA -0.214 4.269 4.470 0.022 0.000 0.228 48 S C 2.298 176.831 174.600 -0.112 0.000 1.027 48 S CA 1.344 59.408 58.200 -0.227 0.000 0.991 48 S CB -1.117 62.029 63.200 -0.090 0.000 0.823 48 S HN 0.453 nan 8.310 nan 0.000 0.469 49 S N 1.426 117.103 115.700 -0.039 0.000 2.368 49 S HA -0.083 4.400 4.470 0.022 0.000 0.224 49 S C 1.916 176.558 174.600 0.069 0.000 1.029 49 S CA 1.161 59.367 58.200 0.011 0.000 0.988 49 S CB -0.508 62.706 63.200 0.023 0.000 0.838 49 S HN 0.705 nan 8.310 nan 0.000 0.462 50 E N -0.344 119.929 120.200 0.121 0.000 2.051 50 E HA -0.129 4.234 4.350 0.022 0.000 0.192 50 E C 1.743 178.567 176.600 0.372 0.000 0.991 50 E CA 1.279 57.869 56.400 0.316 0.000 0.799 50 E CB -0.287 29.672 29.700 0.431 0.000 0.748 50 E HN 0.573 nan 8.360 nan 0.000 0.449 51 F N 1.859 121.705 119.950 -0.172 0.000 2.234 51 F HA -0.189 4.351 4.527 0.021 0.000 0.299 51 F C 2.329 178.087 175.800 -0.071 0.000 1.087 51 F CA 1.140 58.971 58.000 -0.281 0.000 1.340 51 F CB 0.036 38.501 39.000 -0.891 0.000 1.031 51 F HN -0.237 nan 8.300 nan 0.000 0.500 52 K N -0.177 120.239 120.400 0.028 0.000 2.062 52 K HA -0.064 4.269 4.320 0.022 0.000 0.205 52 K C 1.899 178.469 176.600 -0.050 0.000 1.051 52 K CA 1.034 57.302 56.287 -0.032 0.000 0.941 52 K CB -1.163 31.327 32.500 -0.017 0.000 0.719 52 K HN 0.337 nan 8.250 nan 0.000 0.440 53 L N -0.400 120.809 121.223 -0.024 0.000 2.083 53 L HA 0.122 4.475 4.340 0.022 0.000 0.209 53 L C 1.254 177.927 176.870 -0.328 0.000 1.083 53 L CA 1.775 56.511 54.840 -0.173 0.000 0.752 53 L CB -0.322 41.617 42.059 -0.200 0.000 0.899 53 L HN 0.225 nan 8.230 nan 0.000 0.433 54 F N -0.995 118.932 119.950 -0.039 0.000 2.730 54 F HA 0.355 4.895 4.527 0.021 0.000 0.295 54 F C 1.897 177.624 175.800 -0.122 0.000 1.143 54 F CA 0.260 58.228 58.000 -0.053 0.000 1.367 54 F CB -0.677 38.334 39.000 0.018 0.000 0.970 54 F HN 0.072 nan 8.300 nan 0.000 0.514 55 A N 1.038 123.822 122.820 -0.059 0.000 1.903 55 A HA -0.197 4.136 4.320 0.022 0.000 0.219 55 A C -0.133 177.407 177.584 -0.072 0.000 1.191 55 A CA 1.889 53.843 52.037 -0.139 0.000 0.638 55 A CB -1.743 17.185 19.000 -0.120 0.000 0.823 55 A HN 0.256 nan 8.150 nan 0.000 0.451 56 P HA -0.072 nan 4.420 nan 0.000 0.220 56 P C 0.935 178.282 177.300 0.077 0.000 1.148 56 P CA 1.259 64.370 63.100 0.018 0.000 0.803 56 P CB -0.081 31.623 31.700 0.007 0.000 0.782 57 I N -4.585 116.009 120.570 0.039 0.000 3.658 57 I HA 0.274 4.457 4.170 0.022 0.000 0.328 57 I C 1.417 177.433 176.117 -0.168 0.000 1.567 57 I CA -0.503 60.759 61.300 -0.063 0.000 1.078 57 I CB -0.095 37.852 38.000 -0.090 0.000 1.267 57 I HN -0.207 nan 8.210 nan 0.000 0.495 58 K N 1.884 122.263 120.400 -0.036 0.000 2.209 58 K HA -0.213 4.120 4.320 0.022 0.000 0.204 58 K C 1.626 178.315 176.600 0.149 0.000 1.048 58 K CA 1.909 58.168 56.287 -0.047 0.000 0.940 58 K CB -0.663 31.442 32.500 -0.659 0.000 0.729 58 K HN 0.678 nan 8.250 nan 0.000 0.451 59 H N 0.792 119.936 119.070 0.124 0.000 2.559 59 H HA 0.136 4.705 4.556 0.022 0.000 0.273 59 H C 0.537 175.970 175.328 0.175 0.000 1.000 59 H CA 0.496 56.662 56.048 0.198 0.000 1.195 59 H CB 0.044 29.880 29.762 0.123 0.000 1.368 59 H HN 0.319 nan 8.280 nan 0.000 0.592 60 K N 0.653 120.856 120.400 -0.329 0.000 2.374 60 K HA 0.305 4.638 4.320 0.022 0.000 0.202 60 K C 0.221 176.760 176.600 -0.101 0.000 1.040 60 K CA -0.130 56.029 56.287 -0.214 0.000 1.085 60 K CB 1.196 33.492 32.500 -0.340 0.000 0.873 60 K HN 0.115 nan 8.250 nan 0.000 0.539 61 L N 1.451 122.625 121.223 -0.081 0.000 2.375 61 L HA 0.439 4.792 4.340 0.022 0.000 0.268 61 L C -0.056 176.701 176.870 -0.187 0.000 1.058 61 L CA -1.018 53.687 54.840 -0.225 0.000 0.803 61 L CB 0.970 42.692 42.059 -0.562 0.000 1.212 61 L HN -0.102 nan 8.230 nan 0.000 0.451 62 L N 0.852 121.925 121.223 -0.250 0.000 2.334 62 L HA 0.481 4.834 4.340 0.022 0.000 0.272 62 L C -1.377 175.306 176.870 -0.312 0.000 1.020 62 L CA -0.673 54.108 54.840 -0.099 0.000 0.812 62 L CB 1.424 43.503 42.059 0.033 0.000 1.264 62 L HN 0.383 nan 8.230 nan 0.000 0.439 63 Y N 2.033 122.394 120.300 0.102 0.000 2.373 63 Y HA 0.519 5.082 4.550 0.021 0.000 0.336 63 Y C -0.279 175.660 175.900 0.064 0.000 0.979 63 Y CA -0.479 57.690 58.100 0.115 0.000 1.080 63 Y CB 1.848 40.456 38.460 0.246 0.000 1.190 63 Y HN 0.296 nan 8.280 nan 0.000 0.446 64 I N 3.692 124.375 120.570 0.188 0.000 2.362 64 I HA 0.432 4.615 4.170 0.022 0.000 0.289 64 I C -0.166 176.037 176.117 0.144 0.000 0.994 64 I CA -0.471 60.904 61.300 0.124 0.000 1.158 64 I CB 1.717 39.762 38.000 0.076 0.000 1.315 64 I HN 0.690 nan 8.210 nan 0.000 0.451 65 T N 0.599 115.223 114.554 0.116 0.000 2.924 65 T HA 0.342 4.705 4.350 0.022 0.000 0.291 65 T C -0.003 174.733 174.700 0.059 0.000 1.045 65 T CA -0.556 61.614 62.100 0.116 0.000 1.015 65 T CB 1.822 70.769 68.868 0.132 0.000 1.103 65 T HN 0.706 nan 8.240 nan 0.000 0.496 66 D N 0.544 120.973 120.400 0.048 0.000 2.772 66 D HA -0.195 4.458 4.640 0.022 0.000 0.233 66 D C 1.068 177.375 176.300 0.012 0.000 1.143 66 D CA 1.451 55.461 54.000 0.015 0.000 0.700 66 D CB -1.564 39.233 40.800 -0.005 0.000 1.076 66 D HN 1.688 nan 8.370 nan 0.000 0.430 67 G N -1.093 107.720 108.800 0.022 0.000 2.153 67 G HA2 -0.071 3.902 3.960 0.022 0.000 0.252 67 G HA3 -0.071 3.902 3.960 0.022 0.000 0.252 67 G C 1.009 175.892 174.900 -0.028 0.000 0.994 67 G CA 0.938 46.042 45.100 0.006 0.000 0.698 67 G HN 1.547 nan 8.290 nan 0.000 0.521 68 G N -2.730 106.059 108.800 -0.019 0.000 2.175 68 G HA2 -0.027 3.946 3.960 0.022 0.000 0.182 68 G HA3 -0.027 3.946 3.960 0.022 0.000 0.182 68 G C 0.926 175.784 174.900 -0.070 0.000 1.003 68 G CA 1.077 46.141 45.100 -0.061 0.000 0.666 68 G HN 1.405 nan 8.290 nan 0.000 0.506 69 T N -0.306 114.248 114.554 -0.000 0.000 3.023 69 T HA 0.368 4.731 4.350 0.022 0.000 0.266 69 T C 0.748 175.546 174.700 0.163 0.000 1.093 69 T CA 1.350 63.502 62.100 0.086 0.000 1.129 69 T CB 0.642 69.530 68.868 0.034 0.000 0.899 69 T HN 0.619 nan 8.240 nan 0.000 0.491 70 V N 1.366 121.323 119.914 0.073 0.000 2.760 70 V HA 0.507 4.640 4.120 0.022 0.000 0.309 70 V C -0.876 175.216 176.094 -0.002 0.000 1.077 70 V CA -1.049 61.249 62.300 -0.003 0.000 0.910 70 V CB 2.479 34.260 31.823 -0.071 0.000 1.008 70 V HN -0.050 nan 8.190 nan 0.000 0.424 71 V N 5.512 125.393 119.914 -0.054 0.000 2.487 71 V HA 0.776 4.909 4.120 0.022 0.000 0.298 71 V C -0.126 175.932 176.094 -0.060 0.000 1.028 71 V CA -0.600 61.687 62.300 -0.022 0.000 0.860 71 V CB 1.684 33.487 31.823 -0.034 0.000 0.991 71 V HN 1.052 nan 8.190 nan 0.000 0.427 72 R N 1.642 122.134 120.500 -0.012 0.000 2.710 72 R HA 0.735 5.088 4.340 0.022 0.000 0.270 72 R C -0.557 175.795 176.300 0.086 0.000 1.021 72 R CA -0.661 55.401 56.100 -0.063 0.000 0.889 72 R CB 1.894 32.004 30.300 -0.316 0.000 1.243 72 R HN 0.613 nan 8.270 nan 0.000 0.464 73 T N -2.193 112.406 114.554 0.075 0.000 2.862 73 T HA 0.377 4.740 4.350 0.022 0.000 0.276 73 T C -1.844 172.966 174.700 0.184 0.000 0.974 73 T CA -1.868 60.348 62.100 0.193 0.000 0.966 73 T CB 1.412 70.370 68.868 0.150 0.000 1.072 73 T HN 0.358 nan 8.240 nan 0.000 0.538 74 P HA 0.042 nan 4.420 nan 0.000 0.222 74 P C 1.017 178.393 177.300 0.127 0.000 1.147 74 P CA 0.875 64.187 63.100 0.353 0.000 0.790 74 P CB 0.130 32.158 31.700 0.547 0.000 0.780 75 K N -1.262 119.192 120.400 0.091 0.000 2.399 75 K HA 0.192 4.525 4.320 0.022 0.000 0.196 75 K C 0.705 177.291 176.600 -0.022 0.000 1.117 75 K CA 0.356 56.667 56.287 0.040 0.000 0.965 75 K CB 0.681 33.226 32.500 0.075 0.000 0.983 75 K HN 0.273 nan 8.250 nan 0.000 0.531 76 E N 0.537 120.715 120.200 -0.037 0.000 2.314 76 E HA 0.311 4.674 4.350 0.022 0.000 0.272 76 E C -1.080 175.459 176.600 -0.102 0.000 0.884 76 E CA -0.488 55.877 56.400 -0.058 0.000 0.753 76 E CB 1.688 31.380 29.700 -0.014 0.000 1.213 76 E HN -0.098 nan 8.360 nan 0.000 0.432 77 I N 5.494 125.985 120.570 -0.130 0.000 2.471 77 I HA 0.039 4.222 4.170 0.022 0.000 0.286 77 I C 1.018 177.066 176.117 -0.116 0.000 1.079 77 I CA -0.034 61.172 61.300 -0.157 0.000 1.398 77 I CB 0.783 38.678 38.000 -0.174 0.000 1.403 77 I HN 0.663 nan 8.210 nan 0.000 0.530 78 L N 4.940 126.096 121.223 -0.111 0.000 2.253 78 L HA 0.165 4.518 4.340 0.022 0.000 0.205 78 L C 0.495 177.221 176.870 -0.241 0.000 1.078 78 L CA 0.642 55.432 54.840 -0.084 0.000 0.805 78 L CB -0.124 41.968 42.059 0.055 0.000 0.963 78 L HN 0.482 nan 8.230 nan 0.000 0.459 79 K N 0.275 120.455 120.400 -0.367 0.000 2.543 79 K HA 0.367 4.700 4.320 0.022 0.000 0.255 79 K C -0.887 175.442 176.600 -0.453 0.000 0.934 79 K CA -0.352 55.592 56.287 -0.573 0.000 0.810 79 K CB 1.702 33.534 32.500 -1.113 0.000 1.315 79 K HN 0.035 nan 8.250 nan 0.000 0.433 80 T N -0.107 114.155 114.554 -0.487 0.000 2.906 80 T HA 0.581 4.944 4.350 0.022 0.000 0.295 80 T C -1.121 173.268 174.700 -0.519 0.000 1.075 80 T CA -0.564 61.329 62.100 -0.345 0.000 1.005 80 T CB 0.828 69.576 68.868 -0.200 0.000 1.136 80 T HN 0.365 nan 8.240 nan 0.000 0.498 81 Y N 1.665 121.898 120.300 -0.111 0.000 2.748 81 Y HA 0.421 4.985 4.550 0.023 0.000 0.359 81 Y C -2.335 173.533 175.900 -0.054 0.000 1.030 81 Y CA -2.164 55.889 58.100 -0.078 0.000 1.169 81 Y CB 0.781 39.198 38.460 -0.071 0.000 1.127 81 Y HN 0.536 nan 8.280 nan 0.000 0.644 85 E N 0.544 120.783 120.200 0.064 0.000 2.070 85 E HA -0.244 4.119 4.350 0.022 0.000 0.197 85 E C 0.537 176.867 176.600 -0.449 0.000 1.004 85 E CA 1.579 57.846 56.400 -0.222 0.000 0.805 85 E CB 0.216 29.852 29.700 -0.106 0.000 0.744 85 E HN 0.337 nan 8.360 nan 0.000 0.451 86 D N 0.259 120.533 120.400 -0.210 0.000 2.178 86 D HA -0.147 4.506 4.640 0.022 0.000 0.201 86 D C 2.017 178.214 176.300 -0.172 0.000 0.980 86 D CA 0.901 54.798 54.000 -0.171 0.000 0.842 86 D CB -0.098 40.666 40.800 -0.059 0.000 0.948 86 D HN 0.370 nan 8.370 nan 0.000 0.472 87 I N 0.868 121.346 120.570 -0.153 0.000 2.206 87 I HA -0.150 4.033 4.170 0.022 0.000 0.239 87 I C 2.754 178.580 176.117 -0.486 0.000 1.078 87 I CA 0.643 61.814 61.300 -0.214 0.000 1.367 87 I CB -0.423 37.539 38.000 -0.062 0.000 1.078 87 I HN 0.187 nan 8.210 nan 0.000 0.413 88 W N 2.354 123.450 121.300 -0.341 0.000 2.388 88 W HA -0.127 4.545 4.660 0.021 0.000 0.294 88 W C 1.827 178.124 176.519 -0.370 0.000 1.212 88 W CA 0.737 57.845 57.345 -0.395 0.000 1.271 88 W CB -0.954 28.429 29.460 -0.128 0.000 1.126 88 W HN 0.050 nan 8.180 nan 0.000 0.535 89 K N 0.789 120.666 120.400 -0.871 0.000 2.148 89 K HA 0.018 4.351 4.320 0.022 0.000 0.204 89 K C 1.780 178.154 176.600 -0.375 0.000 1.050 89 K CA 0.910 56.785 56.287 -0.687 0.000 0.942 89 K CB -0.549 31.474 32.500 -0.794 0.000 0.724 89 K HN 0.109 nan 8.250 nan 0.000 0.446 96 R N 0.796 121.412 120.500 0.193 0.000 2.081 96 R HA -0.180 4.173 4.340 0.022 0.000 0.235 96 R C 1.488 177.884 176.300 0.160 0.000 1.131 96 R CA 2.450 58.689 56.100 0.232 0.000 0.960 96 R CB -0.011 30.435 30.300 0.244 0.000 0.856 96 R HN 0.578 nan 8.270 nan 0.000 0.436 97 D N -0.603 119.876 120.400 0.132 0.000 2.277 97 D HA -0.025 4.628 4.640 0.022 0.000 0.209 97 D C 0.927 177.285 176.300 0.096 0.000 0.970 97 D CA 0.902 54.965 54.000 0.104 0.000 0.874 97 D CB 0.344 41.197 40.800 0.087 0.000 0.982 97 D HN 0.413 nan 8.370 nan 0.000 0.504 98 E N -0.384 119.883 120.200 0.113 0.000 2.539 98 E HA 0.220 4.583 4.350 0.022 0.000 0.215 98 E C 0.335 176.995 176.600 0.100 0.000 0.965 98 E CA 0.042 56.504 56.400 0.102 0.000 1.019 98 E CB 1.438 31.205 29.700 0.113 0.000 1.059 98 E HN 0.087 nan 8.360 nan 0.000 0.496 99 L N 3.011 124.300 121.223 0.110 0.000 2.679 99 L HA 0.248 4.601 4.340 0.022 0.000 0.238 99 L C -1.781 175.145 176.870 0.093 0.000 1.330 99 L CA -1.257 53.634 54.840 0.084 0.000 0.935 99 L CB 0.820 42.920 42.059 0.069 0.000 1.243 99 L HN -0.091 nan 8.230 nan 0.000 0.484 100 P HA -0.175 nan 4.420 nan 0.000 0.218 100 P C 1.244 178.602 177.300 0.097 0.000 1.148 100 P CA 1.074 64.229 63.100 0.091 0.000 0.822 100 P CB 0.494 32.237 31.700 0.071 0.000 0.784 101 A N -1.441 121.429 122.820 0.083 0.000 2.208 101 A HA 0.078 4.411 4.320 0.022 0.000 0.209 101 A C 1.248 178.931 177.584 0.165 0.000 1.161 101 A CA 0.309 52.414 52.037 0.113 0.000 0.782 101 A CB -0.823 18.226 19.000 0.080 0.000 0.816 101 A HN 0.234 nan 8.150 nan 0.000 0.477 102 C N -0.234 119.143 119.300 0.127 0.000 2.401 102 C HA 0.625 5.098 4.460 0.022 0.000 0.356 102 C C 0.085 175.188 174.990 0.188 0.000 1.192 102 C CA -1.020 58.071 59.018 0.121 0.000 2.028 102 C CB 1.058 28.834 27.740 0.061 0.000 2.344 102 C HN 0.535 nan 8.230 nan 0.000 0.525 103 D N -1.132 119.405 120.400 0.229 0.000 2.654 103 D HA 0.648 5.301 4.640 0.022 0.000 0.255 103 D C -1.530 174.977 176.300 0.346 0.000 1.101 103 D CA 0.103 54.297 54.000 0.324 0.000 1.116 103 D CB 2.270 43.301 40.800 0.386 0.000 1.348 103 D HN 0.724 nan 8.370 nan 0.000 0.609 104 Y N -1.210 119.197 120.300 0.179 0.000 2.656 104 Y HA 0.605 5.168 4.550 0.021 0.000 0.334 104 Y C -1.757 174.119 175.900 -0.039 0.000 1.179 104 Y CA -1.386 56.657 58.100 -0.095 0.000 1.050 104 Y CB 0.870 39.159 38.460 -0.284 0.000 1.308 104 Y HN 0.342 nan 8.280 nan 0.000 0.456 105 F N 0.038 119.787 119.950 -0.335 0.000 2.645 105 F HA 1.041 5.580 4.527 0.021 0.000 0.310 105 F C -1.129 174.340 175.800 -0.553 0.000 1.102 105 F CA -1.350 56.400 58.000 -0.415 0.000 0.952 105 F CB 1.353 40.145 39.000 -0.346 0.000 1.326 105 F HN 0.879 nan 8.300 nan 0.000 0.456 106 A N 1.123 123.624 122.820 -0.531 0.000 2.387 106 A HA 1.025 5.358 4.320 0.022 0.000 0.303 106 A C -1.269 175.874 177.584 -0.735 0.000 1.145 106 A CA -0.520 51.082 52.037 -0.725 0.000 0.801 106 A CB 1.298 19.771 19.000 -0.879 0.000 1.342 106 A HN 1.940 nan 8.150 nan 0.000 0.440 107 A N -0.043 122.474 122.820 -0.506 0.000 2.486 107 A HA 0.789 5.122 4.320 0.022 0.000 0.300 107 A C 0.013 177.426 177.584 -0.285 0.000 1.048 107 A CA 0.173 52.015 52.037 -0.325 0.000 0.696 107 A CB 0.933 19.811 19.000 -0.202 0.000 1.278 107 A HN 1.896 nan 8.150 nan 0.000 0.405 108 T N -0.981 113.365 114.554 -0.346 0.000 2.880 108 T HA 0.598 4.961 4.350 0.022 0.000 0.279 108 T C -2.077 172.472 174.700 -0.250 0.000 0.990 108 T CA -1.566 60.325 62.100 -0.350 0.000 0.938 108 T CB 0.785 69.320 68.868 -0.555 0.000 1.206 108 T HN 0.188 nan 8.240 nan 0.000 0.573 109 P HA 0.109 nan 4.420 nan 0.000 0.230 109 P C 0.476 177.728 177.300 -0.081 0.000 1.158 109 P CA 0.826 63.846 63.100 -0.133 0.000 0.769 109 P CB 0.122 31.732 31.700 -0.150 0.000 0.807 110 D N -2.487 117.871 120.400 -0.070 0.000 2.489 110 D HA 0.155 4.808 4.640 0.022 0.000 0.231 110 D C 0.384 176.803 176.300 0.197 0.000 1.114 110 D CA 0.349 54.397 54.000 0.080 0.000 0.842 110 D CB 0.837 41.724 40.800 0.147 0.000 1.133 110 D HN 0.224 nan 8.370 nan 0.000 0.506 111 F N -0.399 119.555 119.950 0.008 0.000 2.713 111 F HA 0.585 5.126 4.527 0.022 0.000 0.311 111 F C -1.378 174.456 175.800 0.058 0.000 1.141 111 F CA -1.467 56.542 58.000 0.016 0.000 0.939 111 F CB 0.968 39.986 39.000 0.030 0.000 1.325 111 F HN -0.295 nan 8.300 nan 0.000 0.453 112 C N 2.308 121.727 119.300 0.199 0.000 2.435 112 C HA 0.891 5.364 4.460 0.022 0.000 0.333 112 C C -0.712 174.463 174.990 0.308 0.000 1.202 112 C CA -0.703 58.349 59.018 0.056 0.000 1.830 112 C CB 0.693 28.314 27.740 -0.198 0.000 2.326 112 C HN 0.773 nan 8.230 nan 0.000 0.507 113 F N 0.264 120.280 119.950 0.111 0.000 2.613 113 F HA 0.934 5.475 4.527 0.023 0.000 0.310 113 F C -0.393 175.497 175.800 0.150 0.000 1.085 113 F CA -0.978 57.119 58.000 0.161 0.000 0.945 113 F CB 0.949 40.091 39.000 0.238 0.000 1.298 113 F HN 0.803 nan 8.300 nan 0.000 0.455 114 A N 1.067 124.079 122.820 0.320 0.000 2.610 114 A HA 0.686 5.019 4.320 0.022 0.000 0.291 114 A C -1.895 175.853 177.584 0.274 0.000 1.086 114 A CA -0.766 51.398 52.037 0.212 0.000 0.677 114 A CB 1.792 20.919 19.000 0.211 0.000 1.278 114 A HN 0.972 nan 8.150 nan 0.000 0.414 115 E N 0.776 121.055 120.200 0.131 0.000 2.165 115 E HA 0.385 4.748 4.350 0.022 0.000 0.266 115 E C -1.431 175.035 176.600 -0.223 0.000 0.889 115 E CA -0.566 55.853 56.400 0.032 0.000 0.756 115 E CB 1.154 30.916 29.700 0.103 0.000 1.131 115 E HN 0.547 nan 8.360 nan 0.000 0.411 116 D N 3.141 123.205 120.400 -0.560 0.000 2.338 116 D HA 0.157 4.810 4.640 0.022 0.000 0.255 116 D C 0.548 176.587 176.300 -0.435 0.000 1.237 116 D CA -0.010 53.321 54.000 -1.116 0.000 0.883 116 D CB 1.184 41.274 40.800 -1.185 0.000 1.087 116 D HN 0.622 nan 8.370 nan 0.000 0.485 117 G N 2.104 110.742 108.800 -0.269 0.000 3.189 117 G HA2 0.353 4.326 3.960 0.022 0.000 0.225 117 G HA3 0.353 4.326 3.960 0.022 0.000 0.225 117 G C 1.040 175.912 174.900 -0.046 0.000 1.159 117 G CA 0.076 45.132 45.100 -0.073 0.000 0.763 117 G HN 0.905 nan 8.290 nan 0.000 0.549 118 G N 0.221 108.964 108.800 -0.094 0.000 2.141 118 G HA2 -0.185 3.788 3.960 0.022 0.000 0.242 118 G HA3 -0.185 3.788 3.960 0.022 0.000 0.242 118 G C 0.649 175.581 174.900 0.053 0.000 0.982 118 G CA 0.561 45.649 45.100 -0.020 0.000 0.662 118 G HN 1.428 nan 8.290 nan 0.000 0.527 119 S N 0.137 115.897 115.700 0.099 0.000 2.584 119 S HA 0.561 5.044 4.470 0.022 0.000 0.270 119 S C -0.394 174.315 174.600 0.181 0.000 1.346 119 S CA -0.200 58.087 58.200 0.146 0.000 1.018 119 S CB 1.709 65.023 63.200 0.190 0.000 0.899 119 S HN 0.154 nan 8.310 nan 0.000 0.542 120 P HA 0.107 nan 4.420 nan 0.000 0.245 120 P C 1.133 178.586 177.300 0.255 0.000 1.212 120 P CA 0.408 63.616 63.100 0.180 0.000 0.774 120 P CB -0.311 31.457 31.700 0.114 0.000 0.999 121 I N -7.021 113.679 120.570 0.216 0.000 4.035 121 I HA 0.171 4.354 4.170 0.022 0.000 0.321 121 I C 2.066 178.318 176.117 0.224 0.000 1.289 121 I CA -0.221 61.183 61.300 0.174 0.000 1.236 121 I CB -0.691 37.338 38.000 0.049 0.000 1.076 121 I HN -0.329 nan 8.210 nan 0.000 0.418 122 F N 3.947 123.989 119.950 0.153 0.000 2.091 122 F HA -0.322 4.218 4.527 0.022 0.000 0.299 122 F C 2.634 178.458 175.800 0.040 0.000 1.103 122 F CA 2.622 60.688 58.000 0.110 0.000 1.228 122 F CB -0.473 38.587 39.000 0.101 0.000 0.984 122 F HN 0.423 nan 8.300 nan 0.000 0.477 123 H N -1.100 118.074 119.070 0.173 0.000 2.489 123 H HA -0.084 4.486 4.556 0.022 0.000 0.293 123 H C 1.887 177.181 175.328 -0.058 0.000 1.066 123 H CA 1.778 57.863 56.048 0.061 0.000 1.305 123 H CB -0.943 28.880 29.762 0.102 0.000 1.386 123 H HN 0.397 nan 8.280 nan 0.000 0.551 124 L N 0.275 121.016 121.223 -0.804 0.000 2.131 124 L HA -0.139 4.214 4.340 0.022 0.000 0.210 124 L C 2.366 179.061 176.870 -0.292 0.000 1.092 124 L CA 0.797 55.328 54.840 -0.515 0.000 0.759 124 L CB -0.407 41.541 42.059 -0.186 0.000 0.903 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 L N -0.018 120.915 121.223 -0.484 0.000 2.012 125 L HA -0.296 4.057 4.340 0.022 0.000 0.210 125 L C 3.274 179.854 176.870 -0.484 0.000 1.073 125 L CA 2.074 56.562 54.840 -0.586 0.000 0.748 125 L CB -0.691 40.975 42.059 -0.655 0.000 0.891 125 L HN 0.323 nan 8.230 nan 0.000 0.431 126 R N 0.017 120.319 120.500 -0.330 0.000 2.123 126 R HA -0.081 4.272 4.340 0.022 0.000 0.209 126 R C 1.787 177.986 176.300 -0.169 0.000 1.078 126 R CA 1.029 57.004 56.100 -0.209 0.000 1.028 126 R CB -1.174 29.062 30.300 -0.107 0.000 0.939 126 R HN 0.593 nan 8.270 nan 0.000 0.463 127 D N -0.941 119.384 120.400 -0.124 0.000 2.277 127 D HA 0.025 4.678 4.640 0.022 0.000 0.208 127 D C 1.585 177.798 176.300 -0.144 0.000 0.962 127 D CA 1.819 55.782 54.000 -0.063 0.000 0.865 127 D CB 0.088 40.944 40.800 0.093 0.000 0.939 127 D HN 0.351 nan 8.370 nan 0.000 0.510 128 S N -1.990 113.557 115.700 -0.254 0.000 2.665 128 S HA 0.113 4.596 4.470 0.022 0.000 0.240 128 S C 0.834 175.045 174.600 -0.648 0.000 1.081 128 S CA -0.376 57.575 58.200 -0.415 0.000 0.887 128 S CB -0.207 62.707 63.200 -0.477 0.000 0.805 128 S HN 0.214 nan 8.310 nan 0.000 0.486 129 Y N 1.497 121.479 120.300 -0.531 0.000 2.457 129 Y HA 0.378 4.940 4.550 0.020 0.000 0.263 129 Y C 1.716 177.162 175.900 -0.755 0.000 1.164 129 Y CA -0.010 57.638 58.100 -0.753 0.000 1.274 129 Y CB 0.065 37.777 38.460 -1.247 0.000 1.097 129 Y HN 0.349 nan 8.280 nan 0.000 0.523 130 G N 0.565 109.123 108.800 -0.404 0.000 2.283 130 G HA2 -0.319 3.654 3.960 0.022 0.000 0.280 130 G HA3 -0.319 3.654 3.960 0.022 0.000 0.280 130 G C -0.267 174.621 174.900 -0.021 0.000 1.029 130 G CA -0.124 44.870 45.100 -0.178 0.000 0.840 130 G HN 0.130 nan 8.290 nan 0.000 0.505 131 F N 0.428 120.317 119.950 -0.101 0.000 2.418 131 F HA 0.501 5.040 4.527 0.020 0.000 0.341 131 F C 1.108 176.826 175.800 -0.137 0.000 1.120 131 F CA -1.433 56.472 58.000 -0.159 0.000 1.232 131 F CB 0.597 39.415 39.000 -0.303 0.000 1.175 131 F HN 0.216 nan 8.300 nan 0.000 0.569 135 E N 3.475 123.781 120.200 0.176 0.000 2.259 135 E HA 0.525 4.888 4.350 0.022 0.000 0.281 135 E C -0.556 176.137 176.600 0.155 0.000 1.027 135 E CA -0.695 55.824 56.400 0.199 0.000 0.838 135 E CB 1.118 30.919 29.700 0.167 0.000 1.066 135 E HN 0.494 nan 8.360 nan 0.000 0.401 136 V N 1.598 121.622 119.914 0.185 0.000 2.914 136 V HA 0.369 4.502 4.120 0.022 0.000 0.314 136 V C 0.048 176.215 176.094 0.121 0.000 1.084 136 V CA -0.647 61.739 62.300 0.145 0.000 0.963 136 V CB 2.000 33.928 31.823 0.175 0.000 1.025 136 V HN 0.709 nan 8.190 nan 0.000 0.432 137 D N 1.326 121.781 120.400 0.091 0.000 2.110 137 D HA 0.060 4.713 4.640 0.022 0.000 0.202 137 D C 0.100 176.459 176.300 0.098 0.000 0.975 137 D CA 1.965 56.009 54.000 0.073 0.000 0.839 137 D CB 0.283 41.114 40.800 0.052 0.000 0.996 137 D HN 0.864 nan 8.370 nan 0.000 0.464 138 D N -0.426 120.045 120.400 0.118 0.000 2.443 138 D HA 0.206 4.860 4.640 0.022 0.000 0.281 138 D C 0.950 177.365 176.300 0.193 0.000 1.210 138 D CA -0.202 53.880 54.000 0.136 0.000 0.875 138 D CB 0.572 41.431 40.800 0.098 0.000 1.125 138 D HN -0.109 nan 8.370 nan 0.000 0.503 139 I N 0.982 121.718 120.570 0.275 0.000 2.208 139 I HA -0.249 3.934 4.170 0.022 0.000 0.245 139 I C 1.963 178.329 176.117 0.415 0.000 1.097 139 I CA 1.586 63.140 61.300 0.424 0.000 1.363 139 I CB 0.227 38.568 38.000 0.568 0.000 1.051 139 I HN 0.389 nan 8.210 nan 0.000 0.413 140 T N -2.594 112.123 114.554 0.271 0.000 3.160 140 T HA -0.002 4.361 4.350 0.022 0.000 0.257 140 T C 1.717 176.462 174.700 0.075 0.000 1.147 140 T CA 0.281 62.452 62.100 0.119 0.000 1.064 140 T CB -0.428 68.464 68.868 0.041 0.000 0.949 140 T HN 0.155 nan 8.240 nan 0.000 0.526 141 R N -0.115 120.460 120.500 0.125 0.000 2.334 141 R HA 0.468 4.821 4.340 0.022 0.000 0.216 141 R C 0.719 177.085 176.300 0.110 0.000 0.905 141 R CA -0.220 55.933 56.100 0.089 0.000 1.064 141 R CB -0.871 29.474 30.300 0.075 0.000 1.046 141 R HN 0.578 nan 8.270 nan 0.000 0.508 142 L N 1.553 122.885 121.223 0.183 0.000 2.456 142 L HA 0.224 4.577 4.340 0.022 0.000 0.272 142 L C 0.220 177.205 176.870 0.191 0.000 1.189 142 L CA 0.026 54.979 54.840 0.189 0.000 0.846 142 L CB 0.364 42.576 42.059 0.256 0.000 1.111 142 L HN 0.038 nan 8.230 nan 0.000 0.475 143 D N 4.214 124.692 120.400 0.129 0.000 2.477 143 D HA 0.352 5.005 4.640 0.022 0.000 0.239 143 D C -0.545 175.822 176.300 0.112 0.000 1.102 143 D CA -0.316 53.754 54.000 0.116 0.000 0.901 143 D CB 0.395 41.235 40.800 0.068 0.000 1.026 143 D HN 0.392 nan 8.370 nan 0.000 0.515 144 R N 1.829 122.431 120.500 0.170 0.000 2.836 144 R HA 0.402 4.755 4.340 0.022 0.000 0.269 144 R C 0.151 176.539 176.300 0.146 0.000 1.010 144 R CA -0.828 55.342 56.100 0.117 0.000 0.930 144 R CB 1.215 31.555 30.300 0.065 0.000 1.218 144 R HN 0.171 nan 8.270 nan 0.000 0.473 145 N N -0.236 118.507 118.700 0.072 0.000 2.299 145 N HA -0.012 4.741 4.740 0.022 0.000 0.246 145 N C -0.665 174.851 175.510 0.010 0.000 1.254 145 N CA -0.313 52.778 53.050 0.068 0.000 0.879 145 N CB 0.362 38.872 38.487 0.039 0.000 1.214 145 N HN 0.605 nan 8.380 nan 0.000 0.510 146 D N -0.141 120.237 120.400 -0.036 0.000 2.673 146 D HA 0.119 4.772 4.640 0.022 0.000 0.278 146 D C -0.470 175.732 176.300 -0.163 0.000 1.393 146 D CA -0.402 53.541 54.000 -0.095 0.000 0.805 146 D CB -0.036 40.703 40.800 -0.102 0.000 1.110 146 D HN 0.001 nan 8.370 nan 0.000 0.476 147 I N 2.520 122.961 120.570 -0.215 0.000 2.363 147 I HA 0.168 4.351 4.170 0.022 0.000 0.292 147 I C 1.717 177.700 176.117 -0.224 0.000 1.075 147 I CA -0.622 60.453 61.300 -0.374 0.000 1.333 147 I CB 0.509 37.920 38.000 -0.981 0.000 1.415 147 I HN 0.164 nan 8.210 nan 0.000 0.502 148 I N 2.671 123.131 120.570 -0.184 0.000 3.708 148 I HA 0.314 4.497 4.170 0.022 0.000 0.302 148 I C 0.674 176.743 176.117 -0.080 0.000 1.255 148 I CA 0.234 61.474 61.300 -0.100 0.000 1.362 148 I CB 0.211 38.160 38.000 -0.086 0.000 1.100 148 I HN 0.412 nan 8.210 nan 0.000 0.434 149 K N 0.741 121.063 120.400 -0.130 0.000 2.523 149 K HA 0.489 4.822 4.320 0.022 0.000 0.257 149 K C -2.088 174.436 176.600 -0.127 0.000 0.932 149 K CA -0.663 55.560 56.287 -0.107 0.000 0.812 149 K CB 2.647 35.062 32.500 -0.142 0.000 1.326 149 K HN 0.025 nan 8.250 nan 0.000 0.433 150 F N 1.813 121.632 119.950 -0.219 0.000 2.547 150 F HA 0.525 5.064 4.527 0.020 0.000 0.316 150 F C -1.311 174.323 175.800 -0.277 0.000 1.121 150 F CA -0.147 57.713 58.000 -0.234 0.000 0.911 150 F CB 2.232 41.162 39.000 -0.116 0.000 1.179 150 F HN 0.355 nan 8.300 nan 0.000 0.443 151 T N 5.548 119.507 114.554 -0.991 0.000 2.881 151 T HA 0.529 4.892 4.350 0.022 0.000 0.290 151 T C -1.077 173.237 174.700 -0.643 0.000 1.000 151 T CA -0.603 61.046 62.100 -0.752 0.000 0.978 151 T CB 1.694 69.875 68.868 -1.145 0.000 0.997 151 T HN 0.353 nan 8.240 nan 0.000 0.443 152 V N 3.892 123.682 119.914 -0.206 0.000 2.509 152 V HA 0.601 4.734 4.120 0.022 0.000 0.284 152 V C -0.556 175.632 176.094 0.157 0.000 1.047 152 V CA -0.778 61.480 62.300 -0.071 0.000 0.952 152 V CB 0.856 32.547 31.823 -0.220 0.000 0.988 152 V HN 0.813 nan 8.190 nan 0.000 0.469 153 F N 4.456 124.425 119.950 0.031 0.000 2.520 153 F HA 0.685 5.225 4.527 0.022 0.000 0.322 153 F C -0.653 175.120 175.800 -0.045 0.000 1.103 153 F CA -0.359 57.625 58.000 -0.026 0.000 0.926 153 F CB 1.323 40.357 39.000 0.057 0.000 1.154 153 F HN 0.657 nan 8.300 nan 0.000 0.453 154 H N 6.486 124.896 119.070 -1.099 0.000 2.974 154 H HA 0.337 4.905 4.556 0.021 0.000 0.366 154 H C -2.612 172.014 175.328 -1.170 0.000 1.155 154 H CA -1.870 53.536 56.048 -1.070 0.000 1.186 154 H CB 2.998 32.474 29.762 -0.478 0.000 1.799 154 H HN 0.317 nan 8.280 nan 0.000 0.541 155 P HA -0.049 nan 4.420 nan 0.000 0.222 155 P C 0.394 177.538 177.300 -0.260 0.000 1.147 155 P CA 1.539 64.258 63.100 -0.635 0.000 0.790 155 P CB 0.438 31.871 31.700 -0.445 0.000 0.780 156 D N -4.507 115.865 120.400 -0.047 0.000 2.475 156 D HA 0.024 4.677 4.640 0.022 0.000 0.306 156 D C 0.708 177.042 176.300 0.057 0.000 1.304 156 D CA 0.210 54.225 54.000 0.026 0.000 0.862 156 D CB -0.310 40.502 40.800 0.019 0.000 1.306 156 D HN -0.151 nan 8.370 nan 0.000 0.494 157 K N 0.630 121.099 120.400 0.115 0.000 2.826 157 K HA 0.237 4.570 4.320 0.022 0.000 0.206 157 K C 0.877 177.348 176.600 -0.216 0.000 1.116 157 K CA -0.294 55.910 56.287 -0.139 0.000 1.045 157 K CB -0.205 32.129 32.500 -0.275 0.000 0.758 157 K HN 0.150 nan 8.250 nan 0.000 0.465 158 C N 1.046 120.274 119.300 -0.121 0.000 2.413 158 C HA -0.128 4.345 4.460 0.022 0.000 0.277 158 C C 2.458 177.404 174.990 -0.073 0.000 1.228 158 C CA 1.667 60.619 59.018 -0.111 0.000 1.731 158 C CB -0.099 27.582 27.740 -0.098 0.000 2.042 158 C HN 0.719 nan 8.230 nan 0.000 0.468 159 E N -0.007 120.173 120.200 -0.033 0.000 2.051 159 E HA -0.249 4.114 4.350 0.022 0.000 0.192 159 E C 1.930 178.526 176.600 -0.007 0.000 0.991 159 E CA 1.862 58.265 56.400 0.006 0.000 0.799 159 E CB -0.114 29.601 29.700 0.025 0.000 0.748 159 E HN 0.698 nan 8.360 nan 0.000 0.449 160 E N 0.609 120.786 120.200 -0.038 0.000 2.085 160 E HA -0.172 4.191 4.350 0.022 0.000 0.194 160 E C 2.124 178.691 176.600 -0.053 0.000 0.994 160 E CA 1.156 57.530 56.400 -0.043 0.000 0.801 160 E CB -0.163 29.500 29.700 -0.063 0.000 0.743 160 E HN 0.308 nan 8.360 nan 0.000 0.453 161 L N -0.239 120.922 121.223 -0.104 0.000 2.201 161 L HA -0.156 4.197 4.340 0.022 0.000 0.212 161 L C 1.910 178.766 176.870 -0.024 0.000 1.105 161 L CA 0.536 55.316 54.840 -0.100 0.000 0.775 161 L CB -0.145 41.798 42.059 -0.194 0.000 0.913 161 L HN 0.298 nan 8.230 nan 0.000 0.440 162 C N -1.250 118.049 119.300 -0.001 0.000 2.514 162 C HA -0.033 4.440 4.460 0.022 0.000 0.271 162 C C 2.775 177.856 174.990 0.151 0.000 1.399 162 C CA 0.571 59.645 59.018 0.092 0.000 1.765 162 C CB -0.613 27.179 27.740 0.087 0.000 1.893 162 C HN 0.481 nan 8.230 nan 0.000 0.531 163 T N 2.030 116.632 114.554 0.080 0.000 2.821 163 T HA -0.080 4.283 4.350 0.022 0.000 0.267 163 T C -0.351 174.383 174.700 0.058 0.000 1.046 163 T CA 1.580 63.721 62.100 0.069 0.000 1.139 163 T CB -1.030 67.861 68.868 0.038 0.000 0.871 163 T HN 0.429 nan 8.240 nan 0.000 0.454 164 P HA 0.074 nan 4.420 nan 0.000 0.217 164 P C 1.191 178.510 177.300 0.032 0.000 1.151 164 P CA 0.671 63.789 63.100 0.031 0.000 0.828 164 P CB 0.122 31.837 31.700 0.024 0.000 0.788 165 V N -3.118 116.837 119.914 0.068 0.000 3.103 165 V HA 0.086 4.219 4.120 0.022 0.000 0.229 165 V C 1.829 177.971 176.094 0.081 0.000 1.304 165 V CA 0.062 62.394 62.300 0.054 0.000 1.298 165 V CB -0.968 30.896 31.823 0.069 0.000 1.093 165 V HN -0.094 nan 8.190 nan 0.000 0.489 166 F N 1.395 121.377 119.950 0.053 0.000 2.075 166 F HA -0.124 4.415 4.527 0.019 0.000 0.297 166 F C 2.091 177.981 175.800 0.151 0.000 1.113 166 F CA 2.143 60.230 58.000 0.146 0.000 1.218 166 F CB -0.074 39.035 39.000 0.180 0.000 0.984 166 F HN 0.021 nan 8.300 nan 0.000 0.472 167 I N 0.437 121.163 120.570 0.261 0.000 2.179 167 I HA -0.212 3.971 4.170 0.022 0.000 0.242 167 I C -0.691 175.415 176.117 -0.017 0.000 1.088 167 I CA 1.203 62.592 61.300 0.148 0.000 1.357 167 I CB -1.842 36.252 38.000 0.156 0.000 1.051 167 I HN 0.108 nan 8.210 nan 0.000 0.409 168 P HA -0.117 nan 4.420 nan 0.000 0.220 168 P C 1.358 178.519 177.300 -0.232 0.000 1.148 168 P CA 1.457 64.494 63.100 -0.106 0.000 0.803 168 P CB -0.001 31.650 31.700 -0.081 0.000 0.782 169 A N -2.044 120.550 122.820 -0.376 0.000 1.968 169 A HA -0.094 4.239 4.320 0.022 0.000 0.217 169 A C 1.468 178.472 177.584 -0.966 0.000 1.169 169 A CA 1.074 52.665 52.037 -0.743 0.000 0.638 169 A CB -1.392 16.999 19.000 -1.015 0.000 0.812 169 A HN 0.274 nan 8.150 nan 0.000 0.446 170 W N -0.363 120.743 121.300 -0.323 0.000 2.871 170 W HA 0.145 4.816 4.660 0.019 0.000 0.340 170 W C 1.536 177.948 176.519 -0.178 0.000 1.058 170 W CA 0.022 57.186 57.345 -0.301 0.000 1.633 170 W CB 0.207 29.372 29.460 -0.491 0.000 1.067 170 W HN 0.490 nan 8.180 nan 0.000 0.554 171 N N 0.781 119.481 118.700 -0.001 0.000 2.550 171 N HA -0.102 4.651 4.740 0.022 0.000 0.186 171 N C 1.137 176.659 175.510 0.021 0.000 1.110 171 N CA 0.943 54.003 53.050 0.017 0.000 0.912 171 N CB -0.220 38.269 38.487 0.003 0.000 0.968 171 N HN -0.003 nan 8.380 nan 0.000 0.448 172 K N 0.680 121.081 120.400 0.002 0.000 2.335 172 K HA 0.189 4.522 4.320 0.022 0.000 0.195 172 K C 1.413 178.035 176.600 0.035 0.000 1.058 172 K CA 0.392 56.684 56.287 0.009 0.000 0.988 172 K CB 0.339 32.824 32.500 -0.025 0.000 0.880 172 K HN 0.267 nan 8.250 nan 0.000 0.513 173 K N 0.526 120.959 120.400 0.056 0.000 2.365 173 K HA 0.157 4.490 4.320 0.022 0.000 0.197 173 K C 0.597 177.274 176.600 0.128 0.000 1.042 173 K CA 0.303 56.652 56.287 0.102 0.000 0.987 173 K CB 0.524 33.126 32.500 0.170 0.000 0.779 173 K HN 0.048 nan 8.250 nan 0.000 0.484 174 A N 0.198 123.097 122.820 0.133 0.000 2.583 174 A HA 0.378 4.711 4.320 0.022 0.000 0.289 174 A C -1.802 175.861 177.584 0.132 0.000 1.151 174 A CA -0.750 51.362 52.037 0.124 0.000 0.695 174 A CB 0.768 19.826 19.000 0.096 0.000 1.290 174 A HN 0.259 nan 8.150 nan 0.000 0.419 175 H N 0.113 119.218 119.070 0.060 0.000 2.594 175 H HA 0.658 5.226 4.556 0.021 0.000 0.304 175 H C -1.489 173.886 175.328 0.078 0.000 1.068 175 H CA -0.167 55.915 56.048 0.057 0.000 1.308 175 H CB 0.428 30.211 29.762 0.036 0.000 1.409 175 H HN 0.391 nan 8.280 nan 0.000 0.460 176 L N 4.622 125.570 121.223 -0.459 0.000 2.346 176 L HA 0.744 5.097 4.340 0.022 0.000 0.276 176 L C -0.702 175.962 176.870 -0.345 0.000 1.006 176 L CA -0.393 54.294 54.840 -0.255 0.000 0.817 176 L CB 1.771 43.828 42.059 -0.002 0.000 1.272 176 L HN 0.874 nan 8.230 nan 0.000 0.421 177 A N 2.334 125.068 122.820 -0.143 0.000 2.437 177 A HA 0.870 5.203 4.320 0.022 0.000 0.293 177 A C -0.728 176.895 177.584 0.065 0.000 1.038 177 A CA -0.389 51.629 52.037 -0.032 0.000 0.708 177 A CB 1.281 20.296 19.000 0.024 0.000 1.251 177 A HN 0.785 nan 8.150 nan 0.000 0.409 178 A N 1.261 124.131 122.820 0.084 0.000 2.425 178 A HA 0.701 5.034 4.320 0.022 0.000 0.249 178 A C 0.454 178.124 177.584 0.143 0.000 1.084 178 A CA 0.409 52.517 52.037 0.118 0.000 0.781 178 A CB 0.260 19.317 19.000 0.096 0.000 1.019 178 A HN 2.377 nan 8.150 nan 0.000 0.490 179 A N 2.189 125.134 122.820 0.209 0.000 2.359 179 A HA 0.774 5.107 4.320 0.022 0.000 0.303 179 A C 0.753 178.524 177.584 0.311 0.000 1.066 179 A CA 0.290 52.475 52.037 0.247 0.000 0.730 179 A CB 0.407 19.555 19.000 0.247 0.000 1.211 179 A HN 2.868 nan 8.150 nan 0.000 0.439 180 G N 2.145 111.083 108.800 0.230 0.000 2.598 180 G HA2 -0.297 3.676 3.960 0.022 0.000 0.269 180 G HA3 -0.297 3.676 3.960 0.022 0.000 0.269 180 G C 0.611 175.575 174.900 0.107 0.000 1.289 180 G CA 0.748 45.961 45.100 0.188 0.000 0.926 180 G HN 1.696 nan 8.290 nan 0.000 0.567 181 K N -0.298 120.128 120.400 0.042 0.000 2.358 181 K HA 0.389 4.722 4.320 0.022 0.000 0.197 181 K C 1.369 177.903 176.600 -0.110 0.000 1.025 181 K CA 1.112 57.393 56.287 -0.011 0.000 1.104 181 K CB 0.679 33.177 32.500 -0.004 0.000 0.855 181 K HN 0.431 nan 8.250 nan 0.000 0.531 182 E N 0.165 120.210 120.200 -0.258 0.000 2.431 182 E HA 0.138 4.501 4.350 0.022 0.000 0.200 182 E C -0.852 175.393 176.600 -0.593 0.000 0.995 182 E CA 0.346 56.374 56.400 -0.620 0.000 0.915 182 E CB 0.197 29.227 29.700 -1.117 0.000 0.930 182 E HN 0.277 nan 8.360 nan 0.000 0.496 183 W N -0.338 121.018 121.300 0.093 0.000 2.936 183 W HA 0.649 5.321 4.660 0.019 0.000 0.338 183 W C -1.027 175.509 176.519 0.029 0.000 1.121 183 W CA -1.105 56.282 57.345 0.070 0.000 1.209 183 W CB 1.382 30.887 29.460 0.075 0.000 1.420 183 W HN -0.428 nan 8.180 nan 0.000 0.516 184 V N 2.995 123.058 119.914 0.248 0.000 2.447 184 V HA 0.254 4.387 4.120 0.022 0.000 0.292 184 V C -0.867 175.300 176.094 0.121 0.000 1.021 184 V CA -0.766 61.626 62.300 0.154 0.000 0.850 184 V CB 1.217 33.106 31.823 0.111 0.000 1.005 184 V HN 0.456 nan 8.190 nan 0.000 0.426 185 D N 3.288 123.747 120.400 0.099 0.000 2.168 185 D HA 0.571 5.224 4.640 0.022 0.000 0.246 185 D C -0.665 175.683 176.300 0.079 0.000 1.050 185 D CA -0.054 53.970 54.000 0.039 0.000 0.857 185 D CB 2.029 42.832 40.800 0.006 0.000 1.169 185 D HN 0.507 nan 8.370 nan 0.000 0.453 186 C N 2.892 122.251 119.300 0.098 0.000 2.482 186 C HA 0.586 5.059 4.460 0.022 0.000 0.317 186 C C 0.145 175.193 174.990 0.096 0.000 1.197 186 C CA -0.983 58.106 59.018 0.118 0.000 1.432 186 C CB 0.681 28.529 27.740 0.180 0.000 2.062 186 C HN 0.708 nan 8.230 nan 0.000 0.471 187 N N 0.855 119.625 118.700 0.117 0.000 2.902 187 N HA 0.690 5.443 4.740 0.022 0.000 0.268 187 N C -0.821 174.755 175.510 0.110 0.000 1.450 187 N CA -0.567 52.542 53.050 0.098 0.000 0.819 187 N CB 1.815 40.353 38.487 0.085 0.000 1.540 187 N HN 0.683 nan 8.380 nan 0.000 0.545 188 A N 0.470 123.342 122.820 0.086 0.000 2.425 188 A HA 0.136 4.469 4.320 0.022 0.000 0.242 188 A C 0.417 178.053 177.584 0.087 0.000 1.077 188 A CA -0.141 51.949 52.037 0.088 0.000 0.781 188 A CB 0.000 19.056 19.000 0.094 0.000 1.020 188 A HN 0.701 nan 8.150 nan 0.000 0.494 189 K N 0.158 120.611 120.400 0.087 0.000 2.382 189 K HA 0.370 4.703 4.320 0.022 0.000 0.275 189 K C 1.133 177.751 176.600 0.030 0.000 1.009 189 K CA 1.100 57.432 56.287 0.075 0.000 0.970 189 K CB 0.131 32.676 32.500 0.074 0.000 0.934 189 K HN 1.567 nan 8.250 nan 0.000 0.479 190 G N 1.482 110.276 108.800 -0.010 0.000 2.157 190 G HA2 -0.218 3.755 3.960 0.022 0.000 0.248 190 G HA3 -0.218 3.755 3.960 0.022 0.000 0.248 190 G C -0.190 174.613 174.900 -0.162 0.000 0.979 190 G CA 0.016 45.085 45.100 -0.052 0.000 0.650 190 G HN 0.479 nan 8.290 nan 0.000 0.529 191 V N 1.684 121.486 119.914 -0.186 0.000 2.498 191 V HA 0.710 4.843 4.120 0.022 0.000 0.279 191 V C 0.676 176.612 176.094 -0.263 0.000 1.048 191 V CA 0.591 62.707 62.300 -0.306 0.000 0.967 191 V CB 1.327 33.029 31.823 -0.200 0.000 0.988 191 V HN 1.328 nan 8.190 nan 0.000 0.473 192 S N 3.586 119.127 115.700 -0.266 0.000 2.588 192 S HA 0.475 4.958 4.470 0.022 0.000 0.269 192 S C 0.195 174.737 174.600 -0.097 0.000 1.157 192 S CA -0.983 57.129 58.200 -0.146 0.000 0.824 192 S CB 1.784 64.942 63.200 -0.068 0.000 1.126 192 S HN 0.496 nan 8.310 nan 0.000 0.464 193 K N 0.256 120.650 120.400 -0.010 0.000 2.057 193 K HA -0.080 4.253 4.320 0.022 0.000 0.207 193 K C 1.605 178.268 176.600 0.106 0.000 1.049 193 K CA 1.865 58.179 56.287 0.045 0.000 0.931 193 K CB -0.179 32.370 32.500 0.081 0.000 0.714 193 K HN 0.737 nan 8.250 nan 0.000 0.440 194 W N 1.919 123.186 121.300 -0.055 0.000 2.388 194 W HA -0.175 4.498 4.660 0.022 0.000 0.294 194 W C 1.367 177.866 176.519 -0.034 0.000 1.212 194 W CA 1.365 58.687 57.345 -0.039 0.000 1.271 194 W CB -0.024 29.412 29.460 -0.040 0.000 1.126 194 W HN 0.075 nan 8.180 nan 0.000 0.535 195 T N 1.100 115.573 114.554 -0.134 0.000 2.708 195 T HA -0.173 4.190 4.350 0.022 0.000 0.266 195 T C 2.054 176.629 174.700 -0.208 0.000 1.037 195 T CA 2.105 64.065 62.100 -0.234 0.000 1.146 195 T CB -0.737 67.988 68.868 -0.238 0.000 0.865 195 T HN 0.212 nan 8.240 nan 0.000 0.435 196 A N 1.195 123.913 122.820 -0.170 0.000 1.877 196 A HA -0.015 4.318 4.320 0.022 0.000 0.216 196 A C 2.247 179.822 177.584 -0.015 0.000 1.186 196 A CA 1.295 53.317 52.037 -0.024 0.000 0.620 196 A CB -0.858 18.131 19.000 -0.018 0.000 0.822 196 A HN 0.390 nan 8.150 nan 0.000 0.443 197 L N -0.119 121.028 121.223 -0.126 0.000 2.083 197 L HA -0.075 4.278 4.340 0.022 0.000 0.209 197 L C 2.506 179.167 176.870 -0.348 0.000 1.083 197 L CA 2.333 57.072 54.840 -0.168 0.000 0.752 197 L CB -0.560 41.439 42.059 -0.099 0.000 0.899 197 L HN 0.287 nan 8.230 nan 0.000 0.433 198 S N -1.617 113.707 115.700 -0.628 0.000 2.399 198 S HA -0.232 4.251 4.470 0.022 0.000 0.231 198 S C 1.808 176.238 174.600 -0.283 0.000 1.022 198 S CA 1.302 59.114 58.200 -0.647 0.000 0.983 198 S CB -0.594 62.138 63.200 -0.779 0.000 0.803 198 S HN 0.663 nan 8.310 nan 0.000 0.480 199 Y N 2.192 122.349 120.300 -0.238 0.000 2.128 199 Y HA -0.133 4.430 4.550 0.022 0.000 0.284 199 Y C 1.798 177.598 175.900 -0.167 0.000 1.154 199 Y CA 1.424 59.437 58.100 -0.146 0.000 1.149 199 Y CB -0.386 38.039 38.460 -0.058 0.000 0.976 199 Y HN 0.153 nan 8.280 nan 0.000 0.505 200 L N -0.474 120.643 121.223 -0.177 0.000 2.072 200 L HA -0.187 4.166 4.340 0.022 0.000 0.205 200 L C 2.471 179.251 176.870 -0.151 0.000 1.079 200 L CA 1.272 55.996 54.840 -0.193 0.000 0.752 200 L CB -0.525 41.590 42.059 0.092 0.000 0.906 200 L HN 0.282 nan 8.230 nan 0.000 0.436 201 I N 0.022 120.520 120.570 -0.119 0.000 2.163 201 I HA -0.370 3.813 4.170 0.022 0.000 0.243 201 I C 2.448 178.500 176.117 -0.107 0.000 1.085 201 I CA 1.784 63.044 61.300 -0.066 0.000 1.347 201 I CB -0.439 37.491 38.000 -0.116 0.000 1.044 201 I HN 0.433 nan 8.210 nan 0.000 0.408 202 D N 1.050 121.324 120.400 -0.210 0.000 2.144 202 D HA -0.250 4.403 4.640 0.022 0.000 0.199 202 D C 2.281 178.399 176.300 -0.304 0.000 0.984 202 D CA 1.191 55.058 54.000 -0.221 0.000 0.834 202 D CB 0.005 40.667 40.800 -0.230 0.000 0.955 202 D HN 0.264 nan 8.370 nan 0.000 0.465 203 R N -0.837 119.349 120.500 -0.523 0.000 2.120 203 R HA -0.121 4.232 4.340 0.022 0.000 0.234 203 R C 1.359 177.286 176.300 -0.622 0.000 1.123 203 R CA 1.028 56.707 56.100 -0.702 0.000 0.975 203 R CB -0.214 29.436 30.300 -1.083 0.000 0.866 203 R HN 0.125 nan 8.270 nan 0.000 0.446 204 F N 1.193 121.053 119.950 -0.150 0.000 2.641 204 F HA 0.221 4.761 4.527 0.021 0.000 0.302 204 F C -0.003 175.752 175.800 -0.075 0.000 1.098 204 F CA -0.493 57.450 58.000 -0.095 0.000 1.318 204 F CB 0.358 39.309 39.000 -0.081 0.000 1.035 204 F HN -0.000 nan 8.300 nan 0.000 0.551 205 D N 1.621 122.033 120.400 0.021 0.000 2.708 205 D HA -0.199 4.454 4.640 0.022 0.000 0.236 205 D C -0.210 176.108 176.300 0.030 0.000 1.146 205 D CA 0.658 54.662 54.000 0.007 0.000 0.662 205 D CB -1.015 39.791 40.800 0.010 0.000 1.059 205 D HN 0.252 nan 8.370 nan 0.000 0.428 206 L N -0.311 120.935 121.223 0.039 0.000 2.352 206 L HA 0.514 4.867 4.340 0.022 0.000 0.269 206 L C 0.847 177.737 176.870 0.033 0.000 1.034 206 L CA -0.937 53.928 54.840 0.041 0.000 0.806 206 L CB 1.281 43.373 42.059 0.056 0.000 1.244 206 L HN -0.130 nan 8.230 nan 0.000 0.447 207 L N 2.925 124.173 121.223 0.042 0.000 2.265 207 L HA 0.278 4.631 4.340 0.022 0.000 0.289 207 L C -1.507 175.412 176.870 0.081 0.000 1.033 207 L CA -1.588 53.284 54.840 0.053 0.000 0.814 207 L CB 1.458 43.541 42.059 0.041 0.000 1.203 207 L HN 0.328 nan 8.230 nan 0.000 0.423 208 P HA -0.236 nan 4.420 nan 0.000 0.220 208 P C 0.477 177.857 177.300 0.133 0.000 1.149 208 P CA 1.366 64.579 63.100 0.188 0.000 0.829 208 P CB 0.141 31.999 31.700 0.263 0.000 0.772 209 D N -0.864 119.599 120.400 0.104 0.000 2.263 209 D HA -0.136 4.517 4.640 0.022 0.000 0.208 209 D C 1.294 177.689 176.300 0.158 0.000 0.971 209 D CA 0.904 54.973 54.000 0.115 0.000 0.867 209 D CB -0.523 40.328 40.800 0.086 0.000 0.929 209 D HN 0.380 nan 8.370 nan 0.000 0.492 210 E N 0.095 120.361 120.200 0.110 0.000 2.437 210 E HA 0.109 4.472 4.350 0.022 0.000 0.189 210 E C -0.530 176.105 176.600 0.058 0.000 1.054 210 E CA -0.067 56.384 56.400 0.085 0.000 0.874 210 E CB 0.786 30.514 29.700 0.048 0.000 1.011 210 E HN 0.078 nan 8.360 nan 0.000 0.474 211 V N 0.889 120.844 119.914 0.069 0.000 2.555 211 V HA 0.252 4.385 4.120 0.022 0.000 0.302 211 V C -0.448 175.639 176.094 -0.012 0.000 1.038 211 V CA -1.070 61.249 62.300 0.031 0.000 0.887 211 V CB 1.730 33.606 31.823 0.088 0.000 0.991 211 V HN 0.172 nan 8.190 nan 0.000 0.434 212 C N 5.600 124.864 119.300 -0.061 0.000 2.369 212 C HA 0.807 5.280 4.460 0.022 0.000 0.322 212 C C -0.095 174.813 174.990 -0.137 0.000 1.258 212 C CA -0.342 58.610 59.018 -0.111 0.000 1.487 212 C CB -0.389 27.315 27.740 -0.060 0.000 2.165 212 C HN 1.005 nan 8.230 nan 0.000 0.483 213 C N 4.917 124.098 119.300 -0.198 0.000 2.507 213 C HA 0.782 5.255 4.460 0.022 0.000 0.319 213 C C -0.880 173.959 174.990 -0.252 0.000 1.208 213 C CA -0.411 58.535 59.018 -0.120 0.000 1.619 213 C CB 0.861 28.581 27.740 -0.034 0.000 2.230 213 C HN 0.825 nan 8.230 nan 0.000 0.492 214 F N 1.241 121.256 119.950 0.109 0.000 2.520 214 F HA 0.769 5.308 4.527 0.020 0.000 0.322 214 F C 0.669 176.531 175.800 0.104 0.000 1.103 214 F CA -0.053 58.035 58.000 0.148 0.000 0.926 214 F CB 2.023 41.113 39.000 0.150 0.000 1.154 214 F HN 0.806 nan 8.300 nan 0.000 0.453 215 G N 0.900 109.868 108.800 0.280 0.000 2.649 215 G HA2 0.436 4.409 3.960 0.022 0.000 0.290 215 G HA3 0.436 4.409 3.960 0.022 0.000 0.290 215 G C -1.263 173.732 174.900 0.159 0.000 1.426 215 G CA -0.563 44.645 45.100 0.180 0.000 0.794 215 G HN 0.582 nan 8.290 nan 0.000 0.483 216 D N -1.750 118.726 120.400 0.127 0.000 2.410 216 D HA 0.077 4.730 4.640 0.022 0.000 0.275 216 D C -0.133 176.226 176.300 0.099 0.000 1.152 216 D CA -0.002 54.069 54.000 0.119 0.000 0.825 216 D CB 0.516 41.398 40.800 0.137 0.000 1.312 216 D HN 0.207 nan 8.370 nan 0.000 0.532 217 N N 0.226 118.978 118.700 0.087 0.000 2.577 217 N HA 0.257 5.010 4.740 0.022 0.000 0.285 217 N C 0.720 176.265 175.510 0.058 0.000 1.309 217 N CA -0.605 52.491 53.050 0.076 0.000 0.798 217 N CB 2.097 40.633 38.487 0.081 0.000 1.463 217 N HN -0.121 nan 8.380 nan 0.000 0.518 218 L N 1.878 123.134 121.223 0.055 0.000 2.081 218 L HA -0.174 4.179 4.340 0.022 0.000 0.212 218 L C 1.596 178.486 176.870 0.034 0.000 1.080 218 L CA 1.813 56.678 54.840 0.042 0.000 0.754 218 L CB -0.817 41.272 42.059 0.049 0.000 0.893 218 L HN 0.712 nan 8.230 nan 0.000 0.433 219 N N -2.413 116.313 118.700 0.042 0.000 2.521 219 N HA -0.112 4.641 4.740 0.022 0.000 0.188 219 N C 0.829 176.358 175.510 0.033 0.000 1.146 219 N CA 0.806 53.875 53.050 0.031 0.000 0.893 219 N CB -0.542 37.964 38.487 0.032 0.000 0.975 219 N HN 0.327 nan 8.380 nan 0.000 0.451 220 D N 0.150 120.572 120.400 0.036 0.000 2.350 220 D HA 0.163 4.816 4.640 0.022 0.000 0.213 220 D C 1.706 178.004 176.300 -0.004 0.000 1.031 220 D CA -0.085 53.937 54.000 0.036 0.000 0.861 220 D CB 0.353 41.186 40.800 0.055 0.000 0.926 220 D HN 0.310 nan 8.370 nan 0.000 0.520 221 I N 1.120 121.679 120.570 -0.019 0.000 2.163 221 I HA -0.218 3.965 4.170 0.022 0.000 0.243 221 I C 1.613 177.656 176.117 -0.123 0.000 1.085 221 I CA 1.054 62.318 61.300 -0.059 0.000 1.347 221 I CB -0.022 37.950 38.000 -0.047 0.000 1.044 221 I HN 0.018 nan 8.210 nan 0.000 0.408 225 Q N 0.883 120.510 119.800 -0.289 0.000 2.079 225 Q HA -0.038 4.315 4.340 0.022 0.000 0.200 225 Q C 1.419 177.210 176.000 -0.349 0.000 0.974 225 Q CA 1.633 57.261 55.803 -0.291 0.000 0.840 225 Q CB 0.102 28.672 28.738 -0.280 0.000 0.898 225 Q HN 0.472 nan 8.270 nan 0.000 0.430 226 N N 0.107 118.478 118.700 -0.549 0.000 2.395 226 N HA 0.072 4.825 4.740 0.022 0.000 0.175 226 N C 0.099 175.407 175.510 -0.337 0.000 1.029 226 N CA 0.351 53.051 53.050 -0.583 0.000 0.897 226 N CB 0.173 37.919 38.487 -1.235 0.000 0.991 226 N HN 0.074 nan 8.380 nan 0.000 0.441 227 A N 0.461 123.101 122.820 -0.300 0.000 2.498 227 A HA 0.402 4.735 4.320 0.022 0.000 0.239 227 A C 1.593 179.101 177.584 -0.127 0.000 1.068 227 A CA 0.290 52.259 52.037 -0.113 0.000 0.766 227 A CB 0.077 19.014 19.000 -0.106 0.000 1.003 227 A HN 0.271 nan 8.150 nan 0.000 0.497 228 G N 1.235 110.005 108.800 -0.050 0.000 2.442 228 G HA2 0.017 3.990 3.960 0.022 0.000 0.219 228 G HA3 0.017 3.990 3.960 0.022 0.000 0.219 228 G C 0.607 175.337 174.900 -0.283 0.000 1.141 228 G CA 1.279 46.362 45.100 -0.028 0.000 0.763 228 G HN 0.790 nan 8.290 nan 0.000 0.554 229 I N 0.315 120.636 120.570 -0.415 0.000 2.582 229 I HA 0.549 4.732 4.170 0.022 0.000 0.292 229 I C -0.979 174.912 176.117 -0.375 0.000 1.066 229 I CA -0.795 60.149 61.300 -0.593 0.000 1.053 229 I CB 2.266 39.712 38.000 -0.922 0.000 1.241 229 I HN 0.173 nan 8.210 nan 0.000 0.421 230 S N 4.864 120.298 115.700 -0.442 0.000 2.550 230 S HA 0.650 5.133 4.470 0.022 0.000 0.270 230 S C -1.724 172.577 174.600 -0.499 0.000 1.145 230 S CA -0.673 57.309 58.200 -0.363 0.000 0.852 230 S CB 1.598 64.637 63.200 -0.269 0.000 1.119 230 S HN 0.516 nan 8.310 nan 0.000 0.465 231 Y N 0.152 120.311 120.300 -0.235 0.000 2.442 231 Y HA 0.747 5.309 4.550 0.021 0.000 0.344 231 Y C 0.187 176.114 175.900 0.045 0.000 0.976 231 Y CA -0.617 57.456 58.100 -0.045 0.000 1.040 231 Y CB 2.351 40.826 38.460 0.025 0.000 1.228 231 Y HN 1.129 nan 8.280 nan 0.000 0.451 232 A N 2.345 125.279 122.820 0.190 0.000 2.317 232 A HA 0.712 5.045 4.320 0.022 0.000 0.327 232 A C -0.373 177.327 177.584 0.193 0.000 1.178 232 A CA -0.819 51.316 52.037 0.163 0.000 0.817 232 A CB 0.335 19.384 19.000 0.081 0.000 1.189 232 A HN 0.803 nan 8.150 nan 0.000 0.489 233 V N 1.851 121.871 119.914 0.175 0.000 2.788 233 V HA 0.206 4.339 4.120 0.022 0.000 0.307 233 V C 1.269 177.404 176.094 0.067 0.000 1.069 233 V CA 0.636 63.003 62.300 0.111 0.000 1.173 233 V CB 0.359 32.230 31.823 0.079 0.000 0.925 233 V HN 1.306 nan 8.190 nan 0.000 0.492 234 S N 2.152 117.866 115.700 0.023 0.000 2.474 234 S HA -0.164 4.319 4.470 0.022 0.000 0.235 234 S C 1.288 175.907 174.600 0.031 0.000 0.997 234 S CA 0.859 59.075 58.200 0.027 0.000 0.949 234 S CB -0.787 62.420 63.200 0.012 0.000 0.766 234 S HN 1.035 nan 8.310 nan 0.000 0.517 235 N N 2.197 120.907 118.700 0.017 0.000 2.336 235 N HA 0.229 4.982 4.740 0.022 0.000 0.189 235 N C 0.409 175.982 175.510 0.106 0.000 1.113 235 N CA 0.400 53.499 53.050 0.083 0.000 0.858 235 N CB -0.310 38.259 38.487 0.137 0.000 0.970 235 N HN 0.502 nan 8.380 nan 0.000 0.471 236 A N 1.873 124.745 122.820 0.088 0.000 2.406 236 A HA 0.235 4.568 4.320 0.022 0.000 0.243 236 A C 0.743 178.375 177.584 0.080 0.000 1.082 236 A CA -0.689 51.404 52.037 0.094 0.000 0.786 236 A CB 0.195 19.247 19.000 0.087 0.000 1.029 236 A HN 0.543 nan 8.150 nan 0.000 0.495 237 R N 1.292 121.838 120.500 0.078 0.000 2.698 237 R HA -0.008 4.345 4.340 0.022 0.000 0.266 237 R C 0.948 177.276 176.300 0.047 0.000 1.026 237 R CA 0.172 56.310 56.100 0.063 0.000 1.102 237 R CB 0.371 30.708 30.300 0.061 0.000 0.978 237 R HN 0.839 nan 8.270 nan 0.000 0.436 238 Q N 1.853 121.676 119.800 0.039 0.000 2.152 238 Q HA -0.257 4.096 4.340 0.022 0.000 0.206 238 Q C 0.857 176.867 176.000 0.017 0.000 0.985 238 Q CA 2.480 58.299 55.803 0.027 0.000 0.863 238 Q CB -0.001 28.752 28.738 0.023 0.000 0.904 238 Q HN 0.828 nan 8.270 nan 0.000 0.422 239 E N -0.257 119.953 120.200 0.018 0.000 2.150 239 E HA -0.099 4.264 4.350 0.022 0.000 0.193 239 E C 2.109 178.709 176.600 0.000 0.000 0.985 239 E CA 1.268 57.672 56.400 0.007 0.000 0.814 239 E CB -0.059 29.647 29.700 0.011 0.000 0.752 239 E HN 0.174 nan 8.360 nan 0.000 0.466 240 V N 0.924 120.846 119.914 0.014 0.000 2.379 240 V HA -0.199 3.934 4.120 0.022 0.000 0.245 240 V C 2.030 178.125 176.094 0.002 0.000 1.044 240 V CA 1.029 63.337 62.300 0.013 0.000 1.036 240 V CB -0.329 31.517 31.823 0.038 0.000 0.664 240 V HN 0.273 nan 8.190 nan 0.000 0.453 241 I N 0.960 121.536 120.570 0.010 0.000 2.208 241 I HA -0.231 3.952 4.170 0.022 0.000 0.245 241 I C 2.710 178.810 176.117 -0.028 0.000 1.097 241 I CA 2.029 63.331 61.300 0.002 0.000 1.363 241 I CB -1.632 36.376 38.000 0.014 0.000 1.051 241 I HN 0.311 nan 8.210 nan 0.000 0.413 242 A N 0.654 123.458 122.820 -0.026 0.000 1.933 242 A HA -0.096 4.237 4.320 0.022 0.000 0.218 242 A C 2.501 180.044 177.584 -0.069 0.000 1.175 242 A CA 1.894 53.905 52.037 -0.043 0.000 0.628 242 A CB -0.664 18.318 19.000 -0.031 0.000 0.814 242 A HN 0.425 nan 8.150 nan 0.000 0.444 243 A N -0.619 122.160 122.820 -0.068 0.000 2.016 243 A HA 0.511 4.844 4.320 0.022 0.000 0.217 243 A C 1.460 178.965 177.584 -0.132 0.000 1.162 243 A CA 1.013 52.993 52.037 -0.096 0.000 0.662 243 A CB -0.676 18.275 19.000 -0.083 0.000 0.812 243 A HN 0.974 nan 8.150 nan 0.000 0.450 244 A N -0.869 121.875 122.820 -0.125 0.000 2.302 244 A HA 0.568 4.901 4.320 0.022 0.000 0.285 244 A C 0.825 178.253 177.584 -0.260 0.000 1.105 244 A CA -0.286 51.645 52.037 -0.176 0.000 0.816 244 A CB 0.548 19.479 19.000 -0.116 0.000 1.067 244 A HN 0.173 nan 8.150 nan 0.000 0.489 245 K N 0.235 120.392 120.400 -0.404 0.000 2.103 245 K HA 0.055 4.388 4.320 0.022 0.000 0.204 245 K C 0.421 176.507 176.600 -0.857 0.000 1.052 245 K CA 1.540 57.444 56.287 -0.639 0.000 0.945 245 K CB -0.037 31.965 32.500 -0.829 0.000 0.722 245 K HN 0.795 nan 8.250 nan 0.000 0.443 246 H N -1.999 116.847 119.070 -0.373 0.000 2.960 246 H HA 0.340 4.909 4.556 0.022 0.000 0.338 246 H C -0.547 174.708 175.328 -0.123 0.000 1.261 246 H CA -0.671 55.198 56.048 -0.299 0.000 1.136 246 H CB 1.540 30.983 29.762 -0.533 0.000 1.875 246 H HN 0.023 nan 8.280 nan 0.000 0.550 247 T N -1.267 113.410 114.554 0.206 0.000 2.912 247 T HA 0.633 4.996 4.350 0.022 0.000 0.288 247 T C 0.443 175.360 174.700 0.361 0.000 1.030 247 T CA -0.701 61.542 62.100 0.238 0.000 1.020 247 T CB 0.898 69.845 68.868 0.131 0.000 1.056 247 T HN 0.840 nan 8.240 nan 0.000 0.480 248 C N 0.620 120.109 119.300 0.316 0.000 3.028 248 C HA 1.002 5.475 4.460 0.022 0.000 0.338 248 C C 0.808 175.841 174.990 0.072 0.000 1.366 248 C CA -0.885 58.253 59.018 0.200 0.000 1.610 248 C CB 0.525 28.377 27.740 0.187 0.000 2.063 248 C HN 1.315 nan 8.230 nan 0.000 0.463 249 A N 1.234 124.049 122.820 -0.009 0.000 2.346 249 A HA 0.729 5.062 4.320 0.022 0.000 0.252 249 A C -2.407 175.046 177.584 -0.218 0.000 1.089 249 A CA -0.783 51.184 52.037 -0.117 0.000 0.797 249 A CB -0.846 18.074 19.000 -0.133 0.000 1.047 249 A HN 0.810 nan 8.150 nan 0.000 0.494 250 P HA 0.118 nan 4.420 nan 0.000 0.272 250 P C 0.241 177.129 177.300 -0.687 0.000 1.240 250 P CA -0.004 62.611 63.100 -0.809 0.000 0.791 250 P CB 0.103 30.690 31.700 -1.854 0.000 0.978 251 Y N 0.117 120.168 120.300 -0.416 0.000 2.256 251 Y HA -0.169 4.392 4.550 0.019 0.000 0.288 251 Y C 1.683 177.581 175.900 -0.003 0.000 1.155 251 Y CA 0.796 58.835 58.100 -0.101 0.000 1.203 251 Y CB -1.776 36.706 38.460 0.036 0.000 0.980 251 Y HN 0.464 nan 8.280 nan 0.000 0.530 252 W N 1.160 122.245 121.300 -0.359 0.000 3.077 252 W HA 0.288 4.960 4.660 0.019 0.000 0.245 252 W C 0.573 177.057 176.519 -0.058 0.000 1.316 252 W CA 0.323 57.558 57.345 -0.184 0.000 1.537 252 W CB -0.571 28.677 29.460 -0.354 0.000 1.131 252 W HN 0.099 nan 8.180 nan 0.000 0.695 253 E N 0.609 120.675 120.200 -0.225 0.000 2.603 253 E HA 0.001 4.364 4.350 0.022 0.000 0.211 253 E C 0.007 176.565 176.600 -0.070 0.000 0.995 253 E CA -0.233 56.098 56.400 -0.115 0.000 0.990 253 E CB -0.238 29.342 29.700 -0.199 0.000 1.036 253 E HN 0.027 nan 8.360 nan 0.000 0.475 254 N N 0.842 119.539 118.700 -0.005 0.000 2.714 254 N HA -0.174 4.579 4.740 0.022 0.000 0.253 254 N C 0.779 176.277 175.510 -0.021 0.000 1.024 254 N CA 0.742 53.820 53.050 0.046 0.000 0.726 254 N CB -1.399 37.071 38.487 -0.029 0.000 0.908 254 N HN 0.501 nan 8.380 nan 0.000 0.542 255 G N -0.596 108.185 108.800 -0.032 0.000 2.421 255 G HA2 -0.189 3.784 3.960 0.022 0.000 0.216 255 G HA3 -0.189 3.784 3.960 0.022 0.000 0.216 255 G C 1.548 176.431 174.900 -0.029 0.000 1.171 255 G CA 1.002 46.074 45.100 -0.046 0.000 0.775 255 G HN 0.335 nan 8.290 nan 0.000 0.543 256 V N 0.749 120.664 119.914 0.002 0.000 2.343 256 V HA -0.143 3.990 4.120 0.022 0.000 0.247 256 V C 2.705 178.720 176.094 -0.133 0.000 1.051 256 V CA 1.595 63.794 62.300 -0.169 0.000 1.036 256 V CB -0.463 31.199 31.823 -0.269 0.000 0.654 256 V HN 0.339 nan 8.190 nan 0.000 0.451 257 L N 0.248 121.407 121.223 -0.106 0.000 2.042 257 L HA -0.157 4.196 4.340 0.022 0.000 0.210 257 L C 2.513 179.265 176.870 -0.196 0.000 1.076 257 L CA 2.202 56.815 54.840 -0.379 0.000 0.749 257 L CB -0.734 40.854 42.059 -0.785 0.000 0.893 257 L HN 0.299 nan 8.230 nan 0.000 0.432 258 S N -1.293 114.320 115.700 -0.144 0.000 2.382 258 S HA -0.148 4.335 4.470 0.022 0.000 0.228 258 S C 1.945 176.492 174.600 -0.089 0.000 1.027 258 S CA 1.384 59.517 58.200 -0.112 0.000 0.991 258 S CB -0.402 62.738 63.200 -0.101 0.000 0.823 258 S HN 0.359 nan 8.310 nan 0.000 0.469 259 V N 2.132 122.009 119.914 -0.062 0.000 2.358 259 V HA -0.098 4.035 4.120 0.022 0.000 0.246 259 V C 2.155 178.376 176.094 0.212 0.000 1.047 259 V CA 1.301 63.602 62.300 0.001 0.000 1.035 259 V CB -0.759 31.063 31.823 -0.002 0.000 0.658 259 V HN 0.416 nan 8.190 nan 0.000 0.452 260 L N -0.357 121.011 121.223 0.241 0.000 2.079 260 L HA -0.224 4.129 4.340 0.022 0.000 0.210 260 L C 2.556 179.611 176.870 0.308 0.000 1.081 260 L CA 1.724 56.808 54.840 0.406 0.000 0.752 260 L CB -0.655 41.523 42.059 0.199 0.000 0.896 260 L HN 0.293 nan 8.230 nan 0.000 0.433 261 K N -0.100 120.362 120.400 0.104 0.000 2.209 261 K HA -0.131 4.202 4.320 0.022 0.000 0.204 261 K C 2.235 178.864 176.600 0.049 0.000 1.048 261 K CA 1.543 57.857 56.287 0.045 0.000 0.940 261 K CB -0.114 32.363 32.500 -0.039 0.000 0.729 261 K HN 0.389 nan 8.250 nan 0.000 0.451 262 S N -0.144 115.556 115.700 -0.000 0.000 2.489 262 S HA -0.036 4.447 4.470 0.022 0.000 0.228 262 S C 1.509 176.149 174.600 0.067 0.000 0.995 262 S CA 0.413 58.527 58.200 -0.142 0.000 0.934 262 S CB -0.261 62.597 63.200 -0.570 0.000 0.771 262 S HN 0.141 nan 8.310 nan 0.000 0.522 263 F N 1.681 121.825 119.950 0.322 0.000 2.780 263 F HA 0.447 4.987 4.527 0.021 0.000 0.299 263 F C 1.113 177.018 175.800 0.175 0.000 1.146 263 F CA -0.279 57.914 58.000 0.323 0.000 1.428 263 F CB -0.256 38.905 39.000 0.269 0.000 1.115 263 F HN 0.127 nan 8.300 nan 0.000 0.583 264 L N 0.000 121.389 121.223 0.276 0.000 2.949 264 L HA 0.000 4.353 4.340 0.022 0.000 0.249 264 L CA 0.000 54.938 54.840 0.164 0.000 0.813 264 L CB 0.000 42.120 42.059 0.101 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502