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 3ipw_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMAQQFIDIG ANLTDDNYFG NYHGKHYHEE DIDVVLQRAE RNGLSHIIIT DATA SEQUENCE SGCLNDFKKA IEIINKYQNL TNIKLVTTIG VHPTRTNELK QEGYLDELLL DATA SEQUENCE LCEKNIDKVV AIGEIGLDYE RLQFSDKETQ LSGYRTLSIL HQKYPYLPFF DATA SEQUENCE FHCRKSWSDL CQLNKELGYN GCKGVVHCFD GTEEEMNQIL NEGWDIGVTG DATA SEQUENCE NSLQSIELLN VMKQIPIERL HIETDCPYCG IKKTSAGFKY LKEKDFGVKV DATA SEQUENCE EKYQRNKYVQ RRNEPSNIID IAIIMSSIKH ISLFEFVNKV YSNSMNMYFP DATA SEQUENCE T 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.021 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 1 M N 1.825 121.414 119.600 -0.019 0.000 2.163 1 M HA 0.899 5.385 4.480 0.010 0.000 0.305 1 M C 0.790 177.074 176.300 -0.026 0.000 1.166 1 M CA -0.100 55.191 55.300 -0.015 0.000 1.132 1 M CB -1.175 31.423 32.600 -0.004 0.000 1.413 1 M HN 1.276 nan 8.290 nan 0.000 0.478 2 A N 0.593 123.397 122.820 -0.027 0.000 2.425 2 A HA 0.501 4.827 4.320 0.010 0.000 0.242 2 A C 0.072 177.611 177.584 -0.075 0.000 1.077 2 A CA -0.254 51.747 52.037 -0.060 0.000 0.781 2 A CB 0.001 18.966 19.000 -0.058 0.000 1.020 2 A HN 0.910 nan 8.150 nan 0.000 0.494 3 Q N 0.941 120.648 119.800 -0.154 0.000 2.456 3 Q HA 0.294 4.640 4.340 0.010 0.000 0.252 3 Q C -0.420 175.234 176.000 -0.575 0.000 1.042 3 Q CA -0.146 55.540 55.803 -0.195 0.000 0.766 3 Q CB 1.345 30.026 28.738 -0.094 0.000 1.196 3 Q HN 0.901 nan 8.270 nan 0.000 0.504 4 Q N 0.781 120.309 119.800 -0.454 0.000 2.342 4 Q HA 0.222 4.568 4.340 0.010 0.000 0.261 4 Q C -0.570 175.006 176.000 -0.707 0.000 0.841 4 Q CA 0.503 55.859 55.803 -0.744 0.000 0.969 4 Q CB 1.273 29.584 28.738 -0.712 0.000 1.136 4 Q HN 0.369 nan 8.270 nan 0.000 0.528 5 F N 0.417 120.528 119.950 0.268 0.000 2.556 5 F HA 0.502 5.035 4.527 0.010 0.000 0.314 5 F C -0.569 175.456 175.800 0.375 0.000 1.106 5 F CA -0.917 57.296 58.000 0.355 0.000 0.911 5 F CB 1.570 40.690 39.000 0.200 0.000 1.190 5 F HN -0.184 nan 8.300 nan 0.000 0.448 6 I N 2.409 123.253 120.570 0.457 0.000 2.382 6 I HA 0.216 4.392 4.170 0.010 0.000 0.286 6 I C -0.774 175.506 176.117 0.271 0.000 1.002 6 I CA -0.618 60.843 61.300 0.267 0.000 1.135 6 I CB 1.391 39.433 38.000 0.071 0.000 1.288 6 I HN 0.424 nan 8.210 nan 0.000 0.448 7 D N 7.221 127.748 120.400 0.212 0.000 2.393 7 D HA 0.154 4.800 4.640 0.010 0.000 0.232 7 D C 1.054 177.417 176.300 0.104 0.000 1.192 7 D CA -0.247 53.845 54.000 0.153 0.000 0.882 7 D CB 0.910 41.767 40.800 0.094 0.000 1.038 7 D HN 0.565 nan 8.370 nan 0.000 0.499 8 I N 0.908 121.559 120.570 0.134 0.000 3.444 8 I HA 0.296 4.472 4.170 0.010 0.000 0.287 8 I C 0.763 176.767 176.117 -0.189 0.000 1.302 8 I CA -0.052 61.245 61.300 -0.005 0.000 1.368 8 I CB 0.314 38.418 38.000 0.173 0.000 1.048 8 I HN 0.292 nan 8.210 nan 0.000 0.487 9 G N 1.560 110.350 108.800 -0.016 0.000 2.919 9 G HA2 0.675 4.641 3.960 0.010 0.000 0.303 9 G HA3 0.675 4.641 3.960 0.010 0.000 0.303 9 G C -0.881 174.046 174.900 0.046 0.000 1.611 9 G CA 0.012 45.087 45.100 -0.041 0.000 0.876 9 G HN 0.380 nan 8.290 nan 0.000 0.481 10 A N 2.097 124.896 122.820 -0.035 0.000 2.288 10 A HA 0.643 4.969 4.320 0.010 0.000 0.320 10 A C 0.266 177.844 177.584 -0.010 0.000 1.217 10 A CA -0.867 51.165 52.037 -0.008 0.000 0.840 10 A CB 0.748 19.710 19.000 -0.064 0.000 1.179 10 A HN 0.446 nan 8.150 nan 0.000 0.504 11 N N 3.404 122.147 118.700 0.073 0.000 3.259 11 N HA 0.089 4.835 4.740 0.010 0.000 0.308 11 N C 0.636 176.227 175.510 0.134 0.000 1.334 11 N CA 0.069 53.184 53.050 0.107 0.000 1.202 11 N CB 0.453 39.034 38.487 0.157 0.000 1.485 11 N HN 0.680 nan 8.380 nan 0.000 0.549 12 L N -0.081 121.110 121.223 -0.052 0.000 2.551 12 L HA -0.075 4.271 4.340 0.010 0.000 0.228 12 L C 2.191 179.089 176.870 0.047 0.000 1.153 12 L CA 0.858 55.553 54.840 -0.242 0.000 0.851 12 L CB -0.538 41.273 42.059 -0.413 0.000 0.959 12 L HN 0.311 nan 8.230 nan 0.000 0.451 13 T N -4.759 109.890 114.554 0.158 0.000 3.113 13 T HA -0.074 4.282 4.350 0.010 0.000 0.256 13 T C 0.799 175.723 174.700 0.373 0.000 1.131 13 T CA -0.286 61.991 62.100 0.295 0.000 1.074 13 T CB -0.238 68.724 68.868 0.156 0.000 0.944 13 T HN 0.199 nan 8.240 nan 0.000 0.516 14 D N 1.634 122.230 120.400 0.327 0.000 2.472 14 D HA -0.045 4.601 4.640 0.010 0.000 0.237 14 D C 0.340 176.770 176.300 0.217 0.000 1.141 14 D CA 0.005 54.123 54.000 0.196 0.000 0.875 14 D CB 0.867 41.729 40.800 0.103 0.000 1.192 14 D HN 0.039 nan 8.370 nan 0.000 0.450 15 D N 2.740 123.175 120.400 0.059 0.000 2.172 15 D HA -0.200 4.446 4.640 0.010 0.000 0.196 15 D C 1.371 177.592 176.300 -0.133 0.000 0.999 15 D CA 1.042 55.057 54.000 0.025 0.000 0.856 15 D CB -0.052 40.686 40.800 -0.103 0.000 0.934 15 D HN 0.448 nan 8.370 nan 0.000 0.453 16 N N -0.184 118.224 118.700 -0.487 0.000 2.205 16 N HA -0.165 4.581 4.740 0.010 0.000 0.186 16 N C 1.466 176.603 175.510 -0.621 0.000 1.015 16 N CA 0.696 53.145 53.050 -1.002 0.000 0.862 16 N CB -0.476 37.343 38.487 -1.112 0.000 0.986 16 N HN 0.398 nan 8.380 nan 0.000 0.429 17 Y N -1.075 119.119 120.300 -0.176 0.000 2.561 17 Y HA 0.109 4.664 4.550 0.009 0.000 0.291 17 Y C 0.873 176.534 175.900 -0.398 0.000 1.141 17 Y CA 0.180 58.138 58.100 -0.237 0.000 1.303 17 Y CB -0.438 37.818 38.460 -0.341 0.000 1.015 17 Y HN -0.010 nan 8.280 nan 0.000 0.547 18 F N -0.829 119.139 119.950 0.031 0.000 2.660 18 F HA 0.389 4.924 4.527 0.013 0.000 0.302 18 F C 1.687 177.436 175.800 -0.085 0.000 1.103 18 F CA 0.152 58.173 58.000 0.035 0.000 1.340 18 F CB 0.068 39.097 39.000 0.049 0.000 1.048 18 F HN 0.044 nan 8.300 nan 0.000 0.551 19 G N 0.712 109.385 108.800 -0.211 0.000 2.160 19 G HA2 -0.295 3.671 3.960 0.010 0.000 0.251 19 G HA3 -0.295 3.671 3.960 0.010 0.000 0.251 19 G C -0.254 174.458 174.900 -0.314 0.000 1.008 19 G CA -0.206 44.444 45.100 -0.750 0.000 0.724 19 G HN 0.317 nan 8.290 nan 0.000 0.514 20 N N -0.005 118.601 118.700 -0.157 0.000 2.417 20 N HA 0.573 5.319 4.740 0.010 0.000 0.274 20 N C -1.029 174.377 175.510 -0.174 0.000 0.987 20 N CA -0.230 52.834 53.050 0.023 0.000 0.912 20 N CB 1.077 39.603 38.487 0.065 0.000 1.177 20 N HN 0.289 nan 8.380 nan 0.000 0.490 21 Y N 1.030 121.307 120.300 -0.039 0.000 2.332 21 Y HA 0.229 4.786 4.550 0.011 0.000 0.326 21 Y C 0.188 176.058 175.900 -0.049 0.000 0.978 21 Y CA -0.832 57.136 58.100 -0.221 0.000 1.205 21 Y CB 0.708 38.894 38.460 -0.457 0.000 1.131 21 Y HN 0.530 nan 8.280 nan 0.000 0.462 22 H N 2.159 121.301 119.070 0.121 0.000 2.713 22 H HA -0.202 4.360 4.556 0.010 0.000 0.311 22 H C 1.328 176.727 175.328 0.119 0.000 1.175 22 H CA 1.173 57.282 56.048 0.102 0.000 1.143 22 H CB -1.346 28.477 29.762 0.101 0.000 1.434 22 H HN 1.156 nan 8.280 nan 0.000 0.418 23 G N -2.325 106.585 108.800 0.184 0.000 2.175 23 G HA2 -0.094 3.872 3.960 0.010 0.000 0.244 23 G HA3 -0.094 3.872 3.960 0.010 0.000 0.244 23 G C 0.246 175.235 174.900 0.149 0.000 0.982 23 G CA 0.735 45.919 45.100 0.139 0.000 0.641 23 G HN 0.991 nan 8.290 nan 0.000 0.527 24 K N -0.047 120.490 120.400 0.228 0.000 2.324 24 K HA 0.755 5.081 4.320 0.010 0.000 0.253 24 K C -0.452 176.288 176.600 0.232 0.000 0.932 24 K CA -0.230 56.161 56.287 0.173 0.000 0.799 24 K CB 1.100 33.661 32.500 0.102 0.000 1.154 24 K HN 0.909 nan 8.250 nan 0.000 0.425 25 H N 1.593 120.667 119.070 0.008 0.000 2.864 25 H HA 0.401 4.963 4.556 0.010 0.000 0.281 25 H C -0.241 175.043 175.328 -0.073 0.000 1.093 25 H CA 0.335 56.397 56.048 0.024 0.000 1.453 25 H CB 0.294 30.048 29.762 -0.013 0.000 1.462 25 H HN 0.686 nan 8.280 nan 0.000 0.480 26 Y N 2.932 122.994 120.300 -0.397 0.000 2.479 26 Y HA 0.116 4.672 4.550 0.010 0.000 0.283 26 Y C 0.427 176.137 175.900 -0.316 0.000 1.109 26 Y CA 0.499 58.427 58.100 -0.287 0.000 1.239 26 Y CB 0.395 38.688 38.460 -0.278 0.000 1.108 26 Y HN 0.811 nan 8.280 nan 0.000 0.548 27 H N -3.895 114.930 119.070 -0.407 0.000 3.014 27 H HA 0.602 5.164 4.556 0.011 0.000 0.337 27 H C -0.474 174.644 175.328 -0.349 0.000 1.320 27 H CA -0.972 54.823 56.048 -0.422 0.000 1.128 27 H CB 0.258 29.482 29.762 -0.898 0.000 1.862 27 H HN -0.098 nan 8.280 nan 0.000 0.536 28 E N 0.684 120.934 120.200 0.084 0.000 2.413 28 E HA 0.067 4.423 4.350 0.010 0.000 0.263 28 E C 0.186 176.917 176.600 0.218 0.000 1.015 28 E CA 0.039 56.557 56.400 0.196 0.000 0.916 28 E CB 0.107 29.918 29.700 0.185 0.000 0.947 28 E HN 0.846 nan 8.360 nan 0.000 0.440 29 E N 1.470 121.800 120.200 0.217 0.000 2.868 29 E HA -0.088 4.268 4.350 0.010 0.000 0.246 29 E C -0.430 176.257 176.600 0.145 0.000 0.962 29 E CA 0.737 57.232 56.400 0.159 0.000 0.955 29 E CB 0.267 30.089 29.700 0.204 0.000 0.903 29 E HN 0.628 nan 8.360 nan 0.000 0.524 30 D N 5.069 125.545 120.400 0.127 0.000 2.623 30 D HA 0.050 4.696 4.640 0.010 0.000 0.252 30 D C 1.088 177.393 176.300 0.010 0.000 1.294 30 D CA -0.296 53.780 54.000 0.127 0.000 0.824 30 D CB -0.270 40.648 40.800 0.198 0.000 1.070 30 D HN 0.522 nan 8.370 nan 0.000 0.487 31 I N 1.448 121.911 120.570 -0.179 0.000 2.315 31 I HA -0.319 3.857 4.170 0.010 0.000 0.251 31 I C 2.104 177.985 176.117 -0.394 0.000 1.125 31 I CA 1.681 62.701 61.300 -0.468 0.000 1.392 31 I CB -0.103 37.311 38.000 -0.976 0.000 1.065 31 I HN 0.093 nan 8.210 nan 0.000 0.424 32 D N 0.710 121.009 120.400 -0.168 0.000 2.092 32 D HA -0.204 4.442 4.640 0.010 0.000 0.193 32 D C 2.159 178.449 176.300 -0.017 0.000 0.994 32 D CA 1.458 55.464 54.000 0.010 0.000 0.828 32 D CB -1.046 39.856 40.800 0.171 0.000 0.963 32 D HN 0.272 nan 8.370 nan 0.000 0.450 33 V N 0.215 120.130 119.914 0.001 0.000 2.548 33 V HA -0.146 3.980 4.120 0.010 0.000 0.249 33 V C 2.593 178.669 176.094 -0.030 0.000 1.055 33 V CA 0.985 63.281 62.300 -0.008 0.000 1.065 33 V CB -0.114 31.712 31.823 0.005 0.000 0.681 33 V HN 0.142 nan 8.190 nan 0.000 0.462 34 V N 0.237 120.133 119.914 -0.029 0.000 2.287 34 V HA -0.283 3.843 4.120 0.010 0.000 0.248 34 V C 2.377 178.432 176.094 -0.065 0.000 1.053 34 V CA 2.482 64.766 62.300 -0.027 0.000 1.027 34 V CB -0.599 31.189 31.823 -0.059 0.000 0.646 34 V HN 0.497 nan 8.190 nan 0.000 0.447 35 L N -0.735 120.420 121.223 -0.113 0.000 2.056 35 L HA -0.221 4.125 4.340 0.010 0.000 0.207 35 L C 2.691 179.536 176.870 -0.041 0.000 1.078 35 L CA 1.567 56.352 54.840 -0.092 0.000 0.749 35 L CB -0.637 41.352 42.059 -0.117 0.000 0.901 35 L HN 0.357 nan 8.230 nan 0.000 0.433 36 Q N -0.234 119.546 119.800 -0.032 0.000 2.061 36 Q HA -0.215 4.131 4.340 0.010 0.000 0.204 36 Q C 2.395 178.384 176.000 -0.019 0.000 0.984 36 Q CA 1.539 57.330 55.803 -0.020 0.000 0.846 36 Q CB -0.121 28.605 28.738 -0.020 0.000 0.902 36 Q HN 0.428 nan 8.270 nan 0.000 0.421 37 R N 0.043 120.526 120.500 -0.029 0.000 2.096 37 R HA -0.088 4.258 4.340 0.010 0.000 0.235 37 R C 2.300 178.616 176.300 0.027 0.000 1.127 37 R CA 1.030 57.118 56.100 -0.021 0.000 0.968 37 R CB -0.361 29.907 30.300 -0.054 0.000 0.861 37 R HN 0.216 nan 8.270 nan 0.000 0.440 38 A N 1.558 124.394 122.820 0.026 0.000 1.877 38 A HA -0.205 4.121 4.320 0.010 0.000 0.216 38 A C 1.935 179.553 177.584 0.058 0.000 1.186 38 A CA 1.401 53.464 52.037 0.044 0.000 0.620 38 A CB -0.354 18.654 19.000 0.014 0.000 0.822 38 A HN 0.307 nan 8.150 nan 0.000 0.443 39 E N -0.572 119.646 120.200 0.030 0.000 2.077 39 E HA -0.208 4.148 4.350 0.010 0.000 0.193 39 E C 2.228 178.854 176.600 0.043 0.000 0.989 39 E CA 1.194 57.612 56.400 0.031 0.000 0.800 39 E CB -0.201 29.503 29.700 0.008 0.000 0.746 39 E HN 0.524 nan 8.360 nan 0.000 0.452 40 R N 0.611 121.132 120.500 0.034 0.000 2.241 40 R HA -0.026 4.320 4.340 0.010 0.000 0.224 40 R C 1.212 177.554 176.300 0.070 0.000 1.101 40 R CA 0.733 56.855 56.100 0.037 0.000 0.995 40 R CB 0.047 30.356 30.300 0.016 0.000 0.870 40 R HN 0.104 nan 8.270 nan 0.000 0.463 41 N N -0.614 118.147 118.700 0.102 0.000 2.238 41 N HA 0.075 4.821 4.740 0.010 0.000 0.222 41 N C 0.276 175.947 175.510 0.268 0.000 1.133 41 N CA 0.734 53.884 53.050 0.165 0.000 0.854 41 N CB 1.667 40.235 38.487 0.135 0.000 1.041 41 N HN 0.314 nan 8.380 nan 0.000 0.510 42 G N 1.136 110.047 108.800 0.185 0.000 2.143 42 G HA2 -0.272 3.694 3.960 0.010 0.000 0.248 42 G HA3 -0.272 3.694 3.960 0.010 0.000 0.248 42 G C -0.096 174.941 174.900 0.227 0.000 0.991 42 G CA -0.206 44.992 45.100 0.162 0.000 0.689 42 G HN 0.223 nan 8.290 nan 0.000 0.522 43 L N 1.470 122.846 121.223 0.255 0.000 2.410 43 L HA 0.469 4.815 4.340 0.010 0.000 0.273 43 L C 1.732 178.700 176.870 0.164 0.000 1.144 43 L CA 1.085 56.083 54.840 0.262 0.000 0.863 43 L CB 1.490 43.660 42.059 0.185 0.000 1.140 43 L HN 0.403 nan 8.230 nan 0.000 0.463 44 S N 0.781 116.617 115.700 0.227 0.000 2.506 44 S HA 0.224 4.700 4.470 0.010 0.000 0.219 44 S C 0.240 174.747 174.600 -0.155 0.000 1.031 44 S CA -0.142 58.118 58.200 0.100 0.000 0.911 44 S CB 0.063 63.437 63.200 0.290 0.000 0.812 44 S HN 0.640 nan 8.310 nan 0.000 0.497 45 H N -0.245 118.793 119.070 -0.054 0.000 2.894 45 H HA 0.658 5.219 4.556 0.010 0.000 0.367 45 H C -1.367 173.942 175.328 -0.031 0.000 1.144 45 H CA -0.640 55.304 56.048 -0.172 0.000 1.180 45 H CB 1.433 30.876 29.762 -0.531 0.000 1.758 45 H HN 0.154 nan 8.280 nan 0.000 0.541 46 I N 3.468 124.090 120.570 0.087 0.000 2.478 46 I HA 0.296 4.472 4.170 0.010 0.000 0.287 46 I C -0.452 175.687 176.117 0.035 0.000 1.042 46 I CA -0.529 60.801 61.300 0.050 0.000 1.067 46 I CB 1.706 39.693 38.000 -0.023 0.000 1.233 46 I HN 0.424 nan 8.210 nan 0.000 0.431 47 I N 7.044 127.607 120.570 -0.012 0.000 2.308 47 I HA 0.255 4.431 4.170 0.010 0.000 0.293 47 I C 0.112 176.108 176.117 -0.202 0.000 1.078 47 I CA -0.318 60.892 61.300 -0.150 0.000 1.292 47 I CB 0.409 38.186 38.000 -0.371 0.000 1.423 47 I HN 0.378 nan 8.210 nan 0.000 0.493 48 I N 6.440 126.911 120.570 -0.165 0.000 2.421 48 I HA 0.034 4.210 4.170 0.010 0.000 0.291 48 I C 0.698 176.708 176.117 -0.179 0.000 1.089 48 I CA 0.102 61.312 61.300 -0.151 0.000 1.354 48 I CB 0.175 38.103 38.000 -0.121 0.000 1.413 48 I HN 0.538 nan 8.210 nan 0.000 0.513 49 T N 4.770 119.219 114.554 -0.175 0.000 2.916 49 T HA 0.113 4.469 4.350 0.010 0.000 0.303 49 T C 0.210 174.890 174.700 -0.032 0.000 1.025 49 T CA -0.139 61.860 62.100 -0.168 0.000 1.142 49 T CB 0.800 69.623 68.868 -0.076 0.000 0.947 49 T HN 0.619 nan 8.240 nan 0.000 0.544 50 S N 0.851 116.559 115.700 0.013 0.000 2.521 50 S HA 0.660 5.136 4.470 0.010 0.000 0.295 50 S C 0.605 175.295 174.600 0.150 0.000 1.098 50 S CA -0.493 57.770 58.200 0.104 0.000 0.999 50 S CB 1.266 64.579 63.200 0.188 0.000 1.034 50 S HN 0.882 nan 8.310 nan 0.000 0.483 51 G N 1.735 110.631 108.800 0.159 0.000 3.829 51 G HA2 0.443 4.409 3.960 0.010 0.000 0.279 51 G HA3 0.443 4.409 3.960 0.010 0.000 0.279 51 G C 0.131 175.144 174.900 0.187 0.000 1.008 51 G CA 0.285 45.504 45.100 0.199 0.000 0.840 51 G HN 1.383 nan 8.290 nan 0.000 0.474 52 C N -2.971 116.434 119.300 0.174 0.000 3.211 52 C HA 0.551 5.017 4.460 0.010 0.000 0.350 52 C C 1.168 176.259 174.990 0.167 0.000 1.413 52 C CA -0.724 58.420 59.018 0.210 0.000 1.203 52 C CB 0.596 28.463 27.740 0.211 0.000 1.506 52 C HN 0.133 nan 8.230 nan 0.000 0.448 53 L N 2.028 123.326 121.223 0.125 0.000 2.012 53 L HA -0.024 4.322 4.340 0.010 0.000 0.210 53 L C 2.154 179.061 176.870 0.062 0.000 1.073 53 L CA 2.706 57.512 54.840 -0.056 0.000 0.748 53 L CB -1.263 40.528 42.059 -0.447 0.000 0.891 53 L HN 0.886 nan 8.230 nan 0.000 0.431 54 N N -0.753 117.993 118.700 0.076 0.000 2.069 54 N HA -0.214 4.532 4.740 0.010 0.000 0.191 54 N C 1.485 177.030 175.510 0.059 0.000 1.031 54 N CA 1.565 54.647 53.050 0.053 0.000 0.852 54 N CB -0.086 38.426 38.487 0.041 0.000 1.018 54 N HN 0.394 nan 8.380 nan 0.000 0.423 55 D N -0.417 120.034 120.400 0.085 0.000 2.104 55 D HA -0.159 4.487 4.640 0.010 0.000 0.194 55 D C 1.534 177.895 176.300 0.102 0.000 0.994 55 D CA 0.755 54.807 54.000 0.087 0.000 0.830 55 D CB -0.323 40.541 40.800 0.107 0.000 0.959 55 D HN 0.213 nan 8.370 nan 0.000 0.452 56 F N 1.581 121.527 119.950 -0.006 0.000 2.134 56 F HA -0.136 4.395 4.527 0.008 0.000 0.299 56 F C 2.048 177.837 175.800 -0.019 0.000 1.097 56 F CA 1.372 59.360 58.000 -0.020 0.000 1.264 56 F CB 0.063 39.041 39.000 -0.035 0.000 1.001 56 F HN -0.160 nan 8.300 nan 0.000 0.479 57 K N 0.266 120.713 120.400 0.079 0.000 2.009 57 K HA -0.219 4.107 4.320 0.010 0.000 0.210 57 K C 2.078 178.644 176.600 -0.058 0.000 1.049 57 K CA 1.929 58.212 56.287 -0.007 0.000 0.929 57 K CB -0.299 32.215 32.500 0.023 0.000 0.714 57 K HN 0.234 nan 8.250 nan 0.000 0.440 58 K N 0.548 120.933 120.400 -0.025 0.000 2.044 58 K HA -0.188 4.138 4.320 0.010 0.000 0.210 58 K C 2.295 178.897 176.600 0.004 0.000 1.049 58 K CA 1.525 57.816 56.287 0.005 0.000 0.927 58 K CB -0.267 32.248 32.500 0.024 0.000 0.713 58 K HN 0.177 nan 8.250 nan 0.000 0.443 59 A N 1.549 124.322 122.820 -0.077 0.000 1.877 59 A HA -0.173 4.153 4.320 0.010 0.000 0.216 59 A C 2.065 179.536 177.584 -0.188 0.000 1.186 59 A CA 1.353 53.310 52.037 -0.134 0.000 0.620 59 A CB -0.478 18.395 19.000 -0.212 0.000 0.822 59 A HN 0.125 nan 8.150 nan 0.000 0.443 60 I N 0.099 120.481 120.570 -0.314 0.000 2.286 60 I HA -0.217 3.959 4.170 0.010 0.000 0.248 60 I C 2.305 178.358 176.117 -0.107 0.000 1.115 60 I CA 1.634 62.775 61.300 -0.265 0.000 1.392 60 I CB -1.612 36.191 38.000 -0.328 0.000 1.065 60 I HN 0.463 nan 8.210 nan 0.000 0.418 61 E N 0.659 120.827 120.200 -0.053 0.000 2.072 61 E HA -0.165 4.191 4.350 0.010 0.000 0.191 61 E C 2.370 179.013 176.600 0.072 0.000 0.985 61 E CA 1.002 57.409 56.400 0.012 0.000 0.801 61 E CB -0.051 29.674 29.700 0.042 0.000 0.750 61 E HN 0.422 nan 8.360 nan 0.000 0.452 62 I N 0.733 121.373 120.570 0.116 0.000 2.179 62 I HA -0.292 3.884 4.170 0.010 0.000 0.242 62 I C 2.238 178.466 176.117 0.185 0.000 1.088 62 I CA 1.090 62.521 61.300 0.218 0.000 1.357 62 I CB -0.222 37.850 38.000 0.120 0.000 1.051 62 I HN 0.126 nan 8.210 nan 0.000 0.409 63 I N 0.721 121.321 120.570 0.049 0.000 2.179 63 I HA -0.298 3.878 4.170 0.010 0.000 0.242 63 I C 2.220 178.345 176.117 0.014 0.000 1.088 63 I CA 1.318 62.629 61.300 0.018 0.000 1.357 63 I CB -0.569 37.405 38.000 -0.043 0.000 1.051 63 I HN 0.277 nan 8.210 nan 0.000 0.409 64 N N 0.904 119.597 118.700 -0.011 0.000 2.149 64 N HA -0.231 4.515 4.740 0.010 0.000 0.188 64 N C 1.766 177.245 175.510 -0.052 0.000 1.019 64 N CA 1.333 54.365 53.050 -0.029 0.000 0.857 64 N CB -0.292 38.174 38.487 -0.034 0.000 0.997 64 N HN 0.393 nan 8.380 nan 0.000 0.426 65 K N -0.646 119.712 120.400 -0.071 0.000 2.076 65 K HA -0.033 4.293 4.320 0.010 0.000 0.204 65 K C 1.051 177.433 176.600 -0.363 0.000 1.051 65 K CA 0.899 57.041 56.287 -0.242 0.000 0.949 65 K CB 0.045 32.342 32.500 -0.338 0.000 0.726 65 K HN 0.146 nan 8.250 nan 0.000 0.443 66 Y N -0.158 120.124 120.300 -0.031 0.000 2.481 66 Y HA 0.083 4.639 4.550 0.009 0.000 0.258 66 Y C 2.081 177.956 175.900 -0.042 0.000 1.103 66 Y CA 0.008 58.085 58.100 -0.038 0.000 1.287 66 Y CB 0.220 38.647 38.460 -0.054 0.000 1.108 66 Y HN 0.111 nan 8.280 nan 0.000 0.529 67 Q N 1.105 120.948 119.800 0.071 0.000 2.135 67 Q HA -0.166 4.180 4.340 0.010 0.000 0.204 67 Q C 1.246 177.251 176.000 0.009 0.000 0.981 67 Q CA 1.830 57.650 55.803 0.028 0.000 0.856 67 Q CB -0.292 28.448 28.738 0.003 0.000 0.902 67 Q HN 0.270 nan 8.270 nan 0.000 0.425 68 N N -0.657 118.040 118.700 -0.005 0.000 2.515 68 N HA -0.006 4.740 4.740 0.010 0.000 0.185 68 N C 0.339 175.847 175.510 -0.004 0.000 1.109 68 N CA 0.543 53.585 53.050 -0.013 0.000 0.903 68 N CB 0.273 38.744 38.487 -0.027 0.000 0.969 68 N HN 0.332 nan 8.380 nan 0.000 0.450 69 L N -0.859 120.376 121.223 0.019 0.000 2.857 69 L HA 0.225 4.571 4.340 0.010 0.000 0.249 69 L C 0.389 177.288 176.870 0.048 0.000 1.172 69 L CA 0.015 54.879 54.840 0.040 0.000 0.980 69 L CB 0.698 42.800 42.059 0.071 0.000 1.299 69 L HN -0.130 nan 8.230 nan 0.000 0.535 70 T N -2.159 112.412 114.554 0.028 0.000 2.956 70 T HA 0.237 4.593 4.350 0.010 0.000 0.312 70 T C 0.276 174.964 174.700 -0.020 0.000 1.151 70 T CA -0.492 61.612 62.100 0.006 0.000 1.024 70 T CB 1.355 70.225 68.868 0.004 0.000 1.140 70 T HN 0.080 nan 8.240 nan 0.000 0.473 71 N N 2.298 120.980 118.700 -0.032 0.000 2.512 71 N HA 0.188 4.934 4.740 0.010 0.000 0.183 71 N C 0.397 175.851 175.510 -0.093 0.000 1.073 71 N CA 0.383 53.401 53.050 -0.053 0.000 0.911 71 N CB -0.037 38.424 38.487 -0.043 0.000 0.964 71 N HN 0.573 nan 8.380 nan 0.000 0.447 72 I N 1.406 121.925 120.570 -0.086 0.000 2.471 72 I HA 0.004 4.180 4.170 0.010 0.000 0.286 72 I C 0.498 176.518 176.117 -0.163 0.000 1.079 72 I CA -0.592 60.632 61.300 -0.127 0.000 1.398 72 I CB 0.707 38.663 38.000 -0.074 0.000 1.403 72 I HN -0.059 nan 8.210 nan 0.000 0.530 73 K N 7.725 127.945 120.400 -0.300 0.000 2.383 73 K HA 0.301 4.627 4.320 0.010 0.000 0.286 73 K C -1.083 175.453 176.600 -0.108 0.000 1.051 73 K CA 0.266 56.404 56.287 -0.250 0.000 0.974 73 K CB 0.113 32.339 32.500 -0.456 0.000 0.968 73 K HN 0.461 nan 8.250 nan 0.000 0.475 74 L N 5.883 127.080 121.223 -0.044 0.000 2.296 74 L HA 0.567 4.913 4.340 0.010 0.000 0.286 74 L C -0.284 176.592 176.870 0.011 0.000 1.023 74 L CA -1.088 53.741 54.840 -0.019 0.000 0.812 74 L CB 1.254 43.294 42.059 -0.032 0.000 1.223 74 L HN 0.496 nan 8.230 nan 0.000 0.421 75 V N -0.450 119.479 119.914 0.024 0.000 3.182 75 V HA 0.831 4.957 4.120 0.010 0.000 0.308 75 V C -0.629 175.420 176.094 -0.076 0.000 1.240 75 V CA -0.423 61.883 62.300 0.010 0.000 1.063 75 V CB 2.105 33.998 31.823 0.117 0.000 1.076 75 V HN 0.712 nan 8.190 nan 0.000 0.446 76 T N -0.076 114.412 114.554 -0.110 0.000 2.654 76 T HA 0.810 5.166 4.350 0.010 0.000 0.289 76 T C -0.568 174.056 174.700 -0.128 0.000 1.062 76 T CA 0.381 62.396 62.100 -0.142 0.000 1.041 76 T CB 1.814 70.582 68.868 -0.167 0.000 1.417 76 T HN 1.718 nan 8.240 nan 0.000 0.510 77 T N -0.088 114.427 114.554 -0.064 0.000 2.916 77 T HA 0.758 5.114 4.350 0.010 0.000 0.292 77 T C -1.181 173.580 174.700 0.100 0.000 1.055 77 T CA -0.720 61.335 62.100 -0.075 0.000 1.009 77 T CB 1.480 70.230 68.868 -0.197 0.000 1.118 77 T HN 0.502 nan 8.240 nan 0.000 0.497 78 I N 1.204 121.760 120.570 -0.023 0.000 2.362 78 I HA 0.802 4.978 4.170 0.010 0.000 0.289 78 I C 0.173 176.247 176.117 -0.072 0.000 0.994 78 I CA 0.224 61.449 61.300 -0.125 0.000 1.158 78 I CB 0.765 38.607 38.000 -0.263 0.000 1.315 78 I HN 1.303 nan 8.210 nan 0.000 0.451 79 G N 5.036 113.811 108.800 -0.042 0.000 2.320 79 G HA2 0.434 4.400 3.960 0.010 0.000 0.297 79 G HA3 0.434 4.400 3.960 0.010 0.000 0.297 79 G C -2.211 172.751 174.900 0.103 0.000 1.344 79 G CA -0.670 44.456 45.100 0.045 0.000 0.851 79 G HN 0.458 nan 8.290 nan 0.000 0.567 80 V N 1.496 121.500 119.914 0.150 0.000 2.444 80 V HA 0.415 4.541 4.120 0.010 0.000 0.294 80 V C 0.410 176.631 176.094 0.211 0.000 1.022 80 V CA -0.937 61.478 62.300 0.193 0.000 0.850 80 V CB 1.349 33.292 31.823 0.201 0.000 0.992 80 V HN 0.865 nan 8.190 nan 0.000 0.426 81 H N 8.065 127.201 119.070 0.111 0.000 3.038 81 H HA 0.026 4.588 4.556 0.010 0.000 0.338 81 H C -1.452 173.914 175.328 0.063 0.000 1.041 81 H CA -0.594 55.494 56.048 0.067 0.000 1.394 81 H CB 1.874 31.648 29.762 0.020 0.000 1.357 81 H HN 0.383 nan 8.280 nan 0.000 0.600 82 P HA -0.177 nan 4.420 nan 0.000 0.217 82 P C 1.306 178.697 177.300 0.152 0.000 1.148 82 P CA 2.226 65.341 63.100 0.026 0.000 0.828 82 P CB -0.137 31.523 31.700 -0.067 0.000 0.783 83 T N -3.571 111.167 114.554 0.306 0.000 3.072 83 T HA 0.011 4.367 4.350 0.010 0.000 0.266 83 T C 1.548 176.366 174.700 0.196 0.000 1.127 83 T CA 0.544 62.810 62.100 0.278 0.000 1.107 83 T CB -0.416 68.624 68.868 0.287 0.000 0.910 83 T HN 0.041 nan 8.240 nan 0.000 0.513 84 R N 1.183 121.788 120.500 0.174 0.000 2.509 84 R HA 0.181 4.527 4.340 0.010 0.000 0.300 84 R C 2.039 178.368 176.300 0.048 0.000 0.985 84 R CA 0.699 56.849 56.100 0.083 0.000 1.092 84 R CB -0.283 30.064 30.300 0.078 0.000 1.237 84 R HN 0.681 nan 8.270 nan 0.000 0.546 85 T N 0.021 114.623 114.554 0.081 0.000 2.929 85 T HA -0.168 4.188 4.350 0.010 0.000 0.271 85 T C 1.656 176.350 174.700 -0.010 0.000 1.085 85 T CA 1.335 63.465 62.100 0.050 0.000 1.125 85 T CB -0.276 68.648 68.868 0.094 0.000 0.874 85 T HN 0.245 nan 8.240 nan 0.000 0.494 86 N N 2.545 121.246 118.700 0.003 0.000 2.205 86 N HA -0.226 4.520 4.740 0.010 0.000 0.186 86 N C 1.462 176.896 175.510 -0.127 0.000 1.015 86 N CA 1.648 54.684 53.050 -0.023 0.000 0.862 86 N CB -0.603 37.904 38.487 0.034 0.000 0.986 86 N HN 0.603 nan 8.380 nan 0.000 0.429 87 E N 0.533 120.591 120.200 -0.237 0.000 2.265 87 E HA -0.042 4.314 4.350 0.010 0.000 0.196 87 E C 1.908 178.025 176.600 -0.805 0.000 0.996 87 E CA 0.418 56.491 56.400 -0.545 0.000 0.832 87 E CB -0.182 29.093 29.700 -0.708 0.000 0.756 87 E HN 0.419 nan 8.360 nan 0.000 0.491 88 L N 0.536 121.482 121.223 -0.463 0.000 2.450 88 L HA -0.169 4.177 4.340 0.010 0.000 0.224 88 L C 2.727 179.534 176.870 -0.106 0.000 1.149 88 L CA 1.240 55.940 54.840 -0.233 0.000 0.816 88 L CB -0.510 41.521 42.059 -0.045 0.000 0.932 88 L HN 0.147 nan 8.230 nan 0.000 0.449 89 K N 0.145 120.477 120.400 -0.114 0.000 2.296 89 K HA -0.034 4.292 4.320 0.010 0.000 0.200 89 K C 0.980 177.566 176.600 -0.024 0.000 1.048 89 K CA 0.472 56.732 56.287 -0.044 0.000 0.966 89 K CB -0.636 31.844 32.500 -0.034 0.000 0.754 89 K HN 0.438 nan 8.250 nan 0.000 0.466 90 Q N 1.374 121.146 119.800 -0.047 0.000 2.271 90 Q HA 0.387 4.734 4.340 0.010 0.000 0.273 90 Q C 0.309 176.356 176.000 0.077 0.000 1.051 90 Q CA 0.110 55.925 55.803 0.021 0.000 0.901 90 Q CB 0.361 29.125 28.738 0.043 0.000 1.174 90 Q HN 0.607 nan 8.270 nan 0.000 0.385 91 E N 1.378 121.616 120.200 0.063 0.000 2.452 91 E HA 0.306 4.662 4.350 0.010 0.000 0.261 91 E C 1.209 177.861 176.600 0.086 0.000 0.987 91 E CA 0.273 56.712 56.400 0.066 0.000 0.926 91 E CB -0.012 29.714 29.700 0.044 0.000 0.934 91 E HN 0.883 nan 8.360 nan 0.000 0.452 92 G N 0.432 109.282 108.800 0.083 0.000 2.267 92 G HA2 -0.422 3.544 3.960 0.010 0.000 0.257 92 G HA3 -0.422 3.544 3.960 0.010 0.000 0.257 92 G C 1.180 176.136 174.900 0.093 0.000 0.998 92 G CA 1.329 46.471 45.100 0.071 0.000 0.620 92 G HN 1.246 nan 8.290 nan 0.000 0.529 93 Y N 0.808 121.114 120.300 0.011 0.000 2.053 93 Y HA -0.051 4.502 4.550 0.005 0.000 0.277 93 Y C 2.736 178.638 175.900 0.004 0.000 1.159 93 Y CA 2.816 60.922 58.100 0.010 0.000 1.125 93 Y CB -0.347 38.122 38.460 0.015 0.000 0.969 93 Y HN 0.386 nan 8.280 nan 0.000 0.492 94 L N 0.673 122.035 121.223 0.233 0.000 2.046 94 L HA -0.219 4.127 4.340 0.010 0.000 0.208 94 L C 1.851 178.726 176.870 0.007 0.000 1.077 94 L CA 2.228 57.140 54.840 0.119 0.000 0.747 94 L CB -1.027 41.110 42.059 0.131 0.000 0.896 94 L HN 0.239 nan 8.230 nan 0.000 0.432 95 D N -0.432 119.977 120.400 0.015 0.000 2.123 95 D HA -0.251 4.395 4.640 0.010 0.000 0.196 95 D C 2.052 178.329 176.300 -0.038 0.000 0.992 95 D CA 1.587 55.583 54.000 -0.007 0.000 0.833 95 D CB -0.011 40.793 40.800 0.007 0.000 0.954 95 D HN 0.607 nan 8.370 nan 0.000 0.455 96 E N 0.032 120.193 120.200 -0.065 0.000 2.077 96 E HA -0.167 4.189 4.350 0.010 0.000 0.193 96 E C 2.165 178.687 176.600 -0.129 0.000 0.989 96 E CA 0.433 56.780 56.400 -0.090 0.000 0.800 96 E CB -0.104 29.527 29.700 -0.115 0.000 0.746 96 E HN 0.064 nan 8.360 nan 0.000 0.452 97 L N 0.883 121.978 121.223 -0.213 0.000 2.012 97 L HA -0.182 4.165 4.340 0.010 0.000 0.210 97 L C 2.198 178.946 176.870 -0.204 0.000 1.073 97 L CA 1.637 56.322 54.840 -0.260 0.000 0.748 97 L CB -0.402 41.480 42.059 -0.294 0.000 0.891 97 L HN 0.248 nan 8.230 nan 0.000 0.431 98 L N -1.420 119.736 121.223 -0.112 0.000 2.083 98 L HA -0.205 4.141 4.340 0.010 0.000 0.209 98 L C 2.429 179.288 176.870 -0.017 0.000 1.083 98 L CA 0.865 55.674 54.840 -0.051 0.000 0.752 98 L CB -0.681 41.367 42.059 -0.018 0.000 0.899 98 L HN 0.359 nan 8.230 nan 0.000 0.433 99 L N -0.284 120.926 121.223 -0.021 0.000 2.056 99 L HA -0.157 4.189 4.340 0.010 0.000 0.207 99 L C 2.276 179.165 176.870 0.031 0.000 1.078 99 L CA 1.630 56.476 54.840 0.010 0.000 0.749 99 L CB -0.432 41.630 42.059 0.005 0.000 0.901 99 L HN 0.093 nan 8.230 nan 0.000 0.433 100 L N -1.321 119.915 121.223 0.021 0.000 2.083 100 L HA -0.298 4.048 4.340 0.010 0.000 0.209 100 L C 2.823 179.807 176.870 0.190 0.000 1.083 100 L CA 1.495 56.406 54.840 0.118 0.000 0.752 100 L CB -0.686 41.481 42.059 0.181 0.000 0.899 100 L HN 0.536 nan 8.230 nan 0.000 0.433 101 C N 0.541 119.836 119.300 -0.009 0.000 2.432 101 C HA -0.199 4.268 4.460 0.010 0.000 0.277 101 C C 3.119 178.153 174.990 0.073 0.000 1.249 101 C CA 1.772 60.771 59.018 -0.032 0.000 1.725 101 C CB -0.811 26.817 27.740 -0.186 0.000 2.028 101 C HN 0.622 nan 8.230 nan 0.000 0.477 102 E N 0.401 120.665 120.200 0.107 0.000 2.085 102 E HA -0.269 4.087 4.350 0.010 0.000 0.194 102 E C 1.935 178.594 176.600 0.097 0.000 0.994 102 E CA 1.779 58.264 56.400 0.141 0.000 0.801 102 E CB -0.774 29.008 29.700 0.137 0.000 0.743 102 E HN 0.852 nan 8.360 nan 0.000 0.453 103 K N -0.201 120.251 120.400 0.087 0.000 2.283 103 K HA -0.013 4.313 4.320 0.010 0.000 0.202 103 K C 0.861 177.501 176.600 0.067 0.000 1.048 103 K CA 1.064 57.393 56.287 0.070 0.000 0.948 103 K CB 0.188 32.725 32.500 0.062 0.000 0.742 103 K HN 0.248 nan 8.250 nan 0.000 0.458 104 N N 0.433 119.189 118.700 0.094 0.000 2.299 104 N HA 0.029 4.775 4.740 0.010 0.000 0.246 104 N C 0.755 176.304 175.510 0.066 0.000 1.254 104 N CA 0.052 53.149 53.050 0.078 0.000 0.879 104 N CB 0.668 39.212 38.487 0.095 0.000 1.214 104 N HN 0.019 nan 8.380 nan 0.000 0.510 105 I N 2.530 123.123 120.570 0.038 0.000 2.335 105 I HA -0.255 3.921 4.170 0.010 0.000 0.251 105 I C 1.751 177.859 176.117 -0.015 0.000 1.129 105 I CA 1.665 62.946 61.300 -0.032 0.000 1.402 105 I CB -0.036 37.941 38.000 -0.038 0.000 1.069 105 I HN 0.131 nan 8.210 nan 0.000 0.424 106 D N -0.083 120.325 120.400 0.013 0.000 2.348 106 D HA -0.192 4.454 4.640 0.010 0.000 0.216 106 D C 1.574 177.886 176.300 0.020 0.000 0.970 106 D CA 0.928 54.940 54.000 0.021 0.000 0.889 106 D CB -0.525 40.288 40.800 0.022 0.000 0.912 106 D HN 0.393 nan 8.370 nan 0.000 0.524 107 K N 0.044 120.448 120.400 0.006 0.000 2.404 107 K HA 0.184 4.510 4.320 0.010 0.000 0.194 107 K C -0.099 176.489 176.600 -0.020 0.000 1.023 107 K CA -0.061 56.221 56.287 -0.009 0.000 1.094 107 K CB 1.464 33.933 32.500 -0.052 0.000 0.841 107 K HN -0.001 nan 8.250 nan 0.000 0.523 108 V N 2.133 122.033 119.914 -0.024 0.000 2.370 108 V HA 0.073 4.199 4.120 0.010 0.000 0.283 108 V C 0.683 176.704 176.094 -0.122 0.000 1.023 108 V CA -0.490 61.774 62.300 -0.060 0.000 0.857 108 V CB 1.495 33.272 31.823 -0.077 0.000 0.985 108 V HN 0.051 nan 8.190 nan 0.000 0.443 109 V N 1.486 121.291 119.914 -0.182 0.000 3.477 109 V HA 0.842 4.968 4.120 0.010 0.000 0.297 109 V C 0.410 176.365 176.094 -0.232 0.000 1.433 109 V CA 0.537 62.696 62.300 -0.235 0.000 1.052 109 V CB 0.299 31.875 31.823 -0.413 0.000 0.895 109 V HN 0.895 nan 8.190 nan 0.000 0.438 110 A N 0.156 122.819 122.820 -0.261 0.000 2.594 110 A HA 0.801 5.127 4.320 0.010 0.000 0.295 110 A C -1.039 176.396 177.584 -0.250 0.000 1.071 110 A CA -0.663 51.229 52.037 -0.241 0.000 0.685 110 A CB 1.353 20.211 19.000 -0.236 0.000 1.285 110 A HN 0.252 nan 8.150 nan 0.000 0.405 111 I N 1.845 122.228 120.570 -0.312 0.000 2.337 111 I HA 0.550 4.726 4.170 0.010 0.000 0.291 111 I C 0.868 176.952 176.117 -0.055 0.000 1.046 111 I CA 0.812 61.984 61.300 -0.214 0.000 1.324 111 I CB 0.876 38.676 38.000 -0.333 0.000 1.409 111 I HN 0.981 nan 8.210 nan 0.000 0.494 112 G N 4.862 113.677 108.800 0.026 0.000 2.320 112 G HA2 0.075 4.041 3.960 0.010 0.000 0.297 112 G HA3 0.075 4.041 3.960 0.010 0.000 0.297 112 G C -1.602 173.385 174.900 0.146 0.000 1.344 112 G CA -0.836 44.356 45.100 0.154 0.000 0.851 112 G HN 0.536 nan 8.290 nan 0.000 0.567 113 E N 0.000 120.344 120.200 0.241 0.000 2.217 113 E HA 0.474 4.830 4.350 0.010 0.000 0.279 113 E C 0.267 177.017 176.600 0.250 0.000 1.068 113 E CA -0.442 56.172 56.400 0.356 0.000 0.882 113 E CB 0.258 30.214 29.700 0.426 0.000 1.039 113 E HN 0.579 nan 8.360 nan 0.000 0.418 114 I N 1.239 121.974 120.570 0.275 0.000 2.892 114 I HA 0.935 5.111 4.170 0.010 0.000 0.306 114 I C 0.309 176.683 176.117 0.429 0.000 1.078 114 I CA -0.583 60.917 61.300 0.334 0.000 1.032 114 I CB 2.370 40.598 38.000 0.380 0.000 1.229 114 I HN 0.646 nan 8.210 nan 0.000 0.435 115 G N 3.291 112.321 108.800 0.384 0.000 2.439 115 G HA2 0.282 4.248 3.960 0.010 0.000 0.186 115 G HA3 0.282 4.248 3.960 0.010 0.000 0.186 115 G C -1.933 172.877 174.900 -0.150 0.000 1.260 115 G CA -0.859 44.278 45.100 0.061 0.000 1.020 115 G HN 0.701 nan 8.290 nan 0.000 0.470 116 L N 0.559 121.674 121.223 -0.180 0.000 2.455 116 L HA 0.624 4.970 4.340 0.010 0.000 0.264 116 L C -1.759 175.035 176.870 -0.127 0.000 0.968 116 L CA -0.803 53.902 54.840 -0.226 0.000 0.827 116 L CB 2.587 44.337 42.059 -0.515 0.000 1.317 116 L HN 0.581 nan 8.230 nan 0.000 0.407 117 D N 1.294 121.693 120.400 -0.002 0.000 2.421 117 D HA 0.212 4.858 4.640 0.010 0.000 0.254 117 D C -0.437 176.025 176.300 0.271 0.000 1.238 117 D CA -0.283 53.797 54.000 0.133 0.000 0.919 117 D CB 1.086 42.034 40.800 0.246 0.000 1.152 117 D HN 0.306 nan 8.370 nan 0.000 0.552 118 Y N 1.479 121.814 120.300 0.059 0.000 2.461 118 Y HA 0.180 4.736 4.550 0.009 0.000 0.277 118 Y C 1.593 177.515 175.900 0.036 0.000 1.182 118 Y CA 0.062 58.182 58.100 0.033 0.000 1.276 118 Y CB 0.241 38.708 38.460 0.011 0.000 1.087 118 Y HN 0.464 nan 8.280 nan 0.000 0.519 119 E N 0.028 120.348 120.200 0.199 0.000 2.452 119 E HA 0.153 4.509 4.350 0.010 0.000 0.197 119 E C 1.206 177.879 176.600 0.122 0.000 1.022 119 E CA 0.142 56.620 56.400 0.130 0.000 0.890 119 E CB 0.333 30.097 29.700 0.106 0.000 0.918 119 E HN 0.202 nan 8.360 nan 0.000 0.496 120 R N 1.295 121.888 120.500 0.156 0.000 2.443 120 R HA 0.413 4.759 4.340 0.010 0.000 0.287 120 R C -0.036 176.344 176.300 0.133 0.000 1.425 120 R CA -0.213 55.973 56.100 0.143 0.000 1.300 120 R CB -0.758 29.653 30.300 0.185 0.000 1.129 120 R HN 0.057 nan 8.270 nan 0.000 0.577 121 L N 0.372 121.636 121.223 0.068 0.000 2.906 121 L HA 0.184 4.530 4.340 0.010 0.000 0.255 121 L C 2.444 179.299 176.870 -0.025 0.000 1.166 121 L CA 0.212 55.075 54.840 0.038 0.000 0.977 121 L CB 0.902 42.963 42.059 0.004 0.000 1.313 121 L HN 0.776 nan 8.230 nan 0.000 0.549 122 Q N 0.541 120.287 119.800 -0.091 0.000 2.049 122 Q HA -0.141 4.205 4.340 0.010 0.000 0.198 122 Q C 1.759 177.558 176.000 -0.335 0.000 0.971 122 Q CA 1.993 57.621 55.803 -0.291 0.000 0.833 122 Q CB 0.100 28.535 28.738 -0.506 0.000 0.896 122 Q HN 0.402 nan 8.270 nan 0.000 0.434 123 F N -0.091 119.876 119.950 0.028 0.000 2.262 123 F HA 0.174 4.707 4.527 0.011 0.000 0.292 123 F C 0.775 176.587 175.800 0.021 0.000 1.081 123 F CA 0.177 58.190 58.000 0.022 0.000 1.355 123 F CB 0.478 39.492 39.000 0.023 0.000 1.069 123 F HN -0.208 nan 8.300 nan 0.000 0.506 124 S N 0.793 116.614 115.700 0.201 0.000 2.669 124 S HA 0.283 4.759 4.470 0.010 0.000 0.315 124 S C -0.877 173.776 174.600 0.089 0.000 1.106 124 S CA -1.077 57.199 58.200 0.128 0.000 1.107 124 S CB 0.763 64.044 63.200 0.135 0.000 0.990 124 S HN 0.177 nan 8.310 nan 0.000 0.471 125 D N 1.674 122.102 120.400 0.046 0.000 2.384 125 D HA 0.139 4.785 4.640 0.010 0.000 0.244 125 D C 1.173 177.482 176.300 0.016 0.000 1.251 125 D CA -0.664 53.343 54.000 0.012 0.000 0.961 125 D CB 0.617 41.407 40.800 -0.017 0.000 1.116 125 D HN 0.356 nan 8.370 nan 0.000 0.484 126 K N -0.360 120.012 120.400 -0.046 0.000 2.044 126 K HA -0.278 4.048 4.320 0.010 0.000 0.210 126 K C 1.635 178.229 176.600 -0.009 0.000 1.049 126 K CA 1.663 57.901 56.287 -0.082 0.000 0.927 126 K CB -0.075 32.244 32.500 -0.303 0.000 0.713 126 K HN 0.395 nan 8.250 nan 0.000 0.443 127 E N -0.095 120.092 120.200 -0.023 0.000 2.085 127 E HA -0.142 4.214 4.350 0.010 0.000 0.194 127 E C 1.982 178.600 176.600 0.031 0.000 0.994 127 E CA 1.952 58.352 56.400 0.002 0.000 0.801 127 E CB -0.418 29.276 29.700 -0.010 0.000 0.743 127 E HN 0.342 nan 8.360 nan 0.000 0.453 128 T N 0.931 115.507 114.554 0.035 0.000 2.746 128 T HA -0.168 4.188 4.350 0.010 0.000 0.267 128 T C 1.751 176.498 174.700 0.079 0.000 1.039 128 T CA 1.288 63.418 62.100 0.050 0.000 1.142 128 T CB -0.216 68.679 68.868 0.046 0.000 0.866 128 T HN 0.210 nan 8.240 nan 0.000 0.444 129 Q N 0.445 120.304 119.800 0.099 0.000 2.096 129 Q HA -0.055 4.291 4.340 0.010 0.000 0.204 129 Q C 2.420 178.505 176.000 0.140 0.000 0.982 129 Q CA 1.236 57.118 55.803 0.132 0.000 0.850 129 Q CB -0.451 28.390 28.738 0.170 0.000 0.901 129 Q HN 0.476 nan 8.270 nan 0.000 0.422 130 L N -0.095 121.199 121.223 0.117 0.000 2.056 130 L HA -0.171 4.175 4.340 0.010 0.000 0.207 130 L C 2.685 179.630 176.870 0.125 0.000 1.078 130 L CA 1.005 55.910 54.840 0.108 0.000 0.749 130 L CB -0.481 41.620 42.059 0.070 0.000 0.901 130 L HN 0.182 nan 8.230 nan 0.000 0.433 131 S N 0.055 115.811 115.700 0.093 0.000 2.356 131 S HA -0.142 4.334 4.470 0.010 0.000 0.223 131 S C 2.069 176.728 174.600 0.099 0.000 1.032 131 S CA 1.443 59.691 58.200 0.078 0.000 1.005 131 S CB -0.532 62.700 63.200 0.053 0.000 0.867 131 S HN 0.507 nan 8.310 nan 0.000 0.449 132 G N -0.561 108.306 108.800 0.113 0.000 2.440 132 G HA2 -0.235 3.731 3.960 0.010 0.000 0.218 132 G HA3 -0.235 3.731 3.960 0.010 0.000 0.218 132 G C 1.323 176.322 174.900 0.165 0.000 1.154 132 G CA 1.058 46.232 45.100 0.123 0.000 0.767 132 G HN 0.606 nan 8.290 nan 0.000 0.552 133 Y N 1.338 121.679 120.300 0.069 0.000 2.181 133 Y HA -0.053 4.503 4.550 0.010 0.000 0.288 133 Y C 3.060 179.008 175.900 0.080 0.000 1.146 133 Y CA 1.679 59.828 58.100 0.082 0.000 1.164 133 Y CB -0.139 38.349 38.460 0.048 0.000 0.982 133 Y HN 0.088 nan 8.280 nan 0.000 0.515 134 R N -1.147 119.434 120.500 0.134 0.000 2.091 134 R HA -0.154 4.192 4.340 0.010 0.000 0.238 134 R C 2.173 178.490 176.300 0.028 0.000 1.136 134 R CA 2.001 58.127 56.100 0.044 0.000 0.959 134 R CB -0.740 29.593 30.300 0.056 0.000 0.856 134 R HN 0.252 nan 8.270 nan 0.000 0.437 135 T N 1.549 116.133 114.554 0.049 0.000 2.788 135 T HA -0.081 4.275 4.350 0.010 0.000 0.268 135 T C 1.697 176.426 174.700 0.049 0.000 1.044 135 T CA 1.005 63.135 62.100 0.049 0.000 1.139 135 T CB -0.105 68.798 68.868 0.059 0.000 0.867 135 T HN 0.149 nan 8.240 nan 0.000 0.454 136 L N 1.928 123.176 121.223 0.041 0.000 2.549 136 L HA -0.039 4.307 4.340 0.010 0.000 0.229 136 L C 2.586 179.500 176.870 0.075 0.000 1.158 136 L CA 0.711 55.578 54.840 0.044 0.000 0.842 136 L CB -0.665 41.411 42.059 0.028 0.000 0.952 136 L HN 0.357 nan 8.230 nan 0.000 0.452 137 S N -0.296 115.455 115.700 0.084 0.000 2.507 137 S HA -0.161 4.315 4.470 0.010 0.000 0.235 137 S C 1.871 176.585 174.600 0.190 0.000 0.988 137 S CA 0.397 58.726 58.200 0.216 0.000 0.944 137 S CB -0.453 62.838 63.200 0.151 0.000 0.762 137 S HN 0.327 nan 8.310 nan 0.000 0.526 138 I N 1.999 122.628 120.570 0.098 0.000 2.335 138 I HA -0.088 4.088 4.170 0.010 0.000 0.251 138 I C 1.987 178.118 176.117 0.023 0.000 1.129 138 I CA 0.886 62.213 61.300 0.044 0.000 1.402 138 I CB -0.509 37.502 38.000 0.019 0.000 1.069 138 I HN 0.335 nan 8.210 nan 0.000 0.424 139 L N -0.645 120.622 121.223 0.074 0.000 2.017 139 L HA -0.260 4.086 4.340 0.010 0.000 0.208 139 L C 2.625 179.548 176.870 0.088 0.000 1.073 139 L CA 1.871 56.765 54.840 0.091 0.000 0.745 139 L CB -1.038 41.078 42.059 0.094 0.000 0.894 139 L HN 0.346 nan 8.230 nan 0.000 0.432 140 H N -0.076 119.021 119.070 0.046 0.000 2.457 140 H HA -0.138 4.423 4.556 0.010 0.000 0.294 140 H C 2.228 177.580 175.328 0.040 0.000 1.064 140 H CA 1.978 58.047 56.048 0.034 0.000 1.330 140 H CB 0.060 29.948 29.762 0.209 0.000 1.395 140 H HN 0.341 nan 8.280 nan 0.000 0.541 141 Q N 1.204 120.956 119.800 -0.079 0.000 2.079 141 Q HA -0.044 4.302 4.340 0.010 0.000 0.200 141 Q C 2.310 178.180 176.000 -0.216 0.000 0.974 141 Q CA 1.690 57.403 55.803 -0.150 0.000 0.840 141 Q CB -0.400 28.314 28.738 -0.041 0.000 0.898 141 Q HN 0.631 nan 8.270 nan 0.000 0.430 142 K N -1.375 118.852 120.400 -0.289 0.000 2.167 142 K HA 0.037 4.363 4.320 0.010 0.000 0.203 142 K C -0.274 175.945 176.600 -0.635 0.000 1.052 142 K CA 0.812 56.777 56.287 -0.536 0.000 0.956 142 K CB 0.319 32.321 32.500 -0.831 0.000 0.735 142 K HN 0.590 nan 8.250 nan 0.000 0.451 143 Y N 0.112 120.329 120.300 -0.138 0.000 2.511 143 Y HA 0.209 4.764 4.550 0.008 0.000 0.356 143 Y C -2.087 173.584 175.900 -0.382 0.000 1.002 143 Y CA -2.564 55.386 58.100 -0.250 0.000 1.127 143 Y CB 0.850 39.055 38.460 -0.425 0.000 1.137 143 Y HN 0.005 nan 8.280 nan 0.000 0.652 144 P HA -0.186 nan 4.420 nan 0.000 0.226 144 P C 0.982 178.310 177.300 0.046 0.000 1.153 144 P CA 1.321 64.325 63.100 -0.160 0.000 0.777 144 P CB -0.028 31.593 31.700 -0.131 0.000 0.794 145 Y N -1.145 119.168 120.300 0.021 0.000 2.457 145 Y HA 0.206 4.762 4.550 0.010 0.000 0.292 145 Y C 1.115 176.987 175.900 -0.046 0.000 1.125 145 Y CA -0.473 57.632 58.100 0.008 0.000 1.254 145 Y CB -1.352 37.112 38.460 0.006 0.000 1.012 145 Y HN -0.283 nan 8.280 nan 0.000 0.555 146 L N 5.037 125.849 121.223 -0.684 0.000 2.462 146 L HA 0.176 4.523 4.340 0.010 0.000 0.272 146 L C -1.866 174.698 176.870 -0.510 0.000 1.166 146 L CA -1.929 52.560 54.840 -0.585 0.000 0.880 146 L CB 0.501 42.150 42.059 -0.683 0.000 1.142 146 L HN 0.095 nan 8.230 nan 0.000 0.473 147 P HA 0.157 nan 4.420 nan 0.000 0.274 147 P C -0.973 176.029 177.300 -0.496 0.000 1.256 147 P CA -0.268 62.636 63.100 -0.326 0.000 0.795 147 P CB 0.657 32.227 31.700 -0.215 0.000 1.038 148 F N -0.434 119.369 119.950 -0.245 0.000 2.425 148 F HA 0.450 4.983 4.527 0.009 0.000 0.331 148 F C 0.339 175.899 175.800 -0.401 0.000 1.085 148 F CA -0.352 57.299 58.000 -0.582 0.000 1.028 148 F CB 0.864 39.026 39.000 -1.396 0.000 1.177 148 F HN 0.118 nan 8.300 nan 0.000 0.487 149 F N 3.949 123.686 119.950 -0.355 0.000 2.532 149 F HA 0.532 5.065 4.527 0.010 0.000 0.365 149 F C -1.642 174.068 175.800 -0.151 0.000 1.112 149 F CA -1.091 56.779 58.000 -0.217 0.000 1.082 149 F CB 0.133 39.002 39.000 -0.218 0.000 1.319 149 F HN 0.151 nan 8.300 nan 0.000 0.457 150 F N 3.951 123.791 119.950 -0.184 0.000 2.399 150 F HA 0.337 4.870 4.527 0.010 0.000 0.334 150 F C 0.040 175.813 175.800 -0.046 0.000 1.097 150 F CA -0.765 57.177 58.000 -0.096 0.000 1.076 150 F CB 0.988 39.873 39.000 -0.192 0.000 1.162 150 F HN 0.436 nan 8.300 nan 0.000 0.495 151 H N 1.638 120.806 119.070 0.164 0.000 2.459 151 H HA 0.562 5.125 4.556 0.011 0.000 0.332 151 H C -1.362 173.947 175.328 -0.031 0.000 1.094 151 H CA -0.563 55.524 56.048 0.065 0.000 1.224 151 H CB 1.351 31.105 29.762 -0.014 0.000 1.449 151 H HN 0.761 nan 8.280 nan 0.000 0.484 152 C N 7.292 126.399 119.300 -0.323 0.000 2.522 152 C HA 0.570 5.036 4.460 0.010 0.000 0.344 152 C C -1.534 173.282 174.990 -0.290 0.000 1.104 152 C CA -0.638 58.254 59.018 -0.209 0.000 1.317 152 C CB 0.063 27.763 27.740 -0.068 0.000 1.896 152 C HN 0.824 nan 8.230 nan 0.000 0.443 153 R N 4.841 125.219 120.500 -0.202 0.000 2.473 153 R HA 0.354 4.700 4.340 0.010 0.000 0.303 153 R C -0.152 176.101 176.300 -0.078 0.000 1.002 153 R CA -0.406 55.619 56.100 -0.126 0.000 0.884 153 R CB 1.486 31.765 30.300 -0.035 0.000 1.173 153 R HN 0.815 nan 8.270 nan 0.000 0.464 154 K N 0.164 120.537 120.400 -0.044 0.000 3.035 154 K HA -0.170 4.156 4.320 0.010 0.000 0.262 154 K C 0.058 176.650 176.600 -0.014 0.000 1.024 154 K CA 1.472 57.770 56.287 0.019 0.000 0.748 154 K CB -1.691 30.857 32.500 0.080 0.000 1.247 154 K HN 0.791 nan 8.250 nan 0.000 0.482 155 S N -3.040 112.568 115.700 -0.153 0.000 2.998 155 S HA 0.056 4.532 4.470 0.010 0.000 0.256 155 S C 1.030 175.499 174.600 -0.219 0.000 0.970 155 S CA -0.255 57.681 58.200 -0.440 0.000 1.238 155 S CB -0.286 62.287 63.200 -1.047 0.000 1.170 155 S HN 0.442 nan 8.310 nan 0.000 0.663 156 W N 3.463 124.644 121.300 -0.199 0.000 2.358 156 W HA -0.232 4.434 4.660 0.010 0.000 0.303 156 W C 1.906 178.347 176.519 -0.131 0.000 1.208 156 W CA 1.935 59.184 57.345 -0.159 0.000 1.274 156 W CB -0.476 28.941 29.460 -0.072 0.000 1.138 156 W HN 0.575 nan 8.180 nan 0.000 0.515 157 S N 0.448 115.952 115.700 -0.327 0.000 2.368 157 S HA -0.248 4.228 4.470 0.010 0.000 0.225 157 S C 1.323 175.681 174.600 -0.403 0.000 1.030 157 S CA 1.790 59.731 58.200 -0.431 0.000 0.999 157 S CB -0.826 62.279 63.200 -0.157 0.000 0.844 157 S HN 0.141 nan 8.310 nan 0.000 0.459 158 D N 1.280 121.520 120.400 -0.268 0.000 2.117 158 D HA 0.048 4.694 4.640 0.010 0.000 0.198 158 D C 1.862 177.940 176.300 -0.369 0.000 0.982 158 D CA 0.659 54.525 54.000 -0.223 0.000 0.828 158 D CB -0.514 40.257 40.800 -0.049 0.000 0.967 158 D HN 0.329 nan 8.370 nan 0.000 0.464 159 L N 1.004 121.935 121.223 -0.487 0.000 2.046 159 L HA -0.156 4.190 4.340 0.010 0.000 0.208 159 L C 2.519 179.009 176.870 -0.633 0.000 1.077 159 L CA 1.681 56.174 54.840 -0.580 0.000 0.747 159 L CB -0.732 41.031 42.059 -0.494 0.000 0.896 159 L HN 0.308 nan 8.230 nan 0.000 0.432 160 C N -1.384 117.354 119.300 -0.937 0.000 2.435 160 C HA -0.124 4.343 4.460 0.010 0.000 0.279 160 C C 2.409 177.141 174.990 -0.430 0.000 1.321 160 C CA 0.728 59.244 59.018 -0.836 0.000 1.752 160 C CB -1.335 25.624 27.740 -1.302 0.000 1.959 160 C HN 0.650 nan 8.230 nan 0.000 0.500 161 Q N 0.754 120.321 119.800 -0.387 0.000 2.050 161 Q HA -0.052 4.294 4.340 0.010 0.000 0.202 161 Q C 2.426 178.314 176.000 -0.187 0.000 0.980 161 Q CA 1.687 57.351 55.803 -0.232 0.000 0.840 161 Q CB -0.265 28.359 28.738 -0.190 0.000 0.898 161 Q HN 0.732 nan 8.270 nan 0.000 0.424 162 L N 0.821 121.920 121.223 -0.207 0.000 2.046 162 L HA -0.225 4.122 4.340 0.010 0.000 0.208 162 L C 1.984 178.759 176.870 -0.158 0.000 1.077 162 L CA 0.840 55.600 54.840 -0.134 0.000 0.747 162 L CB -0.427 41.572 42.059 -0.099 0.000 0.896 162 L HN 0.253 nan 8.230 nan 0.000 0.432 163 N N 0.197 118.792 118.700 -0.176 0.000 2.104 163 N HA -0.193 4.553 4.740 0.010 0.000 0.190 163 N C 1.754 177.193 175.510 -0.118 0.000 1.024 163 N CA 1.310 54.267 53.050 -0.155 0.000 0.853 163 N CB -0.150 38.340 38.487 0.005 0.000 1.008 163 N HN 0.319 nan 8.380 nan 0.000 0.424 164 K N 0.789 121.136 120.400 -0.089 0.000 2.025 164 K HA -0.121 4.205 4.320 0.010 0.000 0.207 164 K C 1.934 178.489 176.600 -0.076 0.000 1.049 164 K CA 1.046 57.299 56.287 -0.056 0.000 0.933 164 K CB -0.123 32.340 32.500 -0.062 0.000 0.714 164 K HN 0.312 nan 8.250 nan 0.000 0.438 165 E N 1.155 121.293 120.200 -0.105 0.000 2.085 165 E HA -0.210 4.147 4.350 0.010 0.000 0.194 165 E C 1.569 178.101 176.600 -0.113 0.000 0.994 165 E CA 1.147 57.492 56.400 -0.092 0.000 0.801 165 E CB 0.009 29.657 29.700 -0.086 0.000 0.743 165 E HN 0.256 nan 8.360 nan 0.000 0.453 166 L N -0.373 120.709 121.223 -0.235 0.000 2.591 166 L HA 0.188 4.534 4.340 0.010 0.000 0.228 166 L C 1.337 178.111 176.870 -0.159 0.000 1.133 166 L CA 0.358 55.011 54.840 -0.313 0.000 0.880 166 L CB 0.131 41.742 42.059 -0.746 0.000 1.033 166 L HN 0.440 nan 8.230 nan 0.000 0.450 167 G N -1.014 107.753 108.800 -0.056 0.000 2.147 167 G HA2 -0.323 3.643 3.960 0.010 0.000 0.244 167 G HA3 -0.323 3.643 3.960 0.010 0.000 0.244 167 G C 0.438 175.508 174.900 0.282 0.000 1.005 167 G CA 0.149 45.324 45.100 0.124 0.000 0.713 167 G HN 0.226 nan 8.290 nan 0.000 0.515 168 Y N 0.211 120.540 120.300 0.048 0.000 2.337 168 Y HA 0.111 4.666 4.550 0.009 0.000 0.293 168 Y C 1.738 177.762 175.900 0.208 0.000 1.123 168 Y CA -0.042 58.091 58.100 0.055 0.000 1.201 168 Y CB -0.573 37.839 38.460 -0.079 0.000 1.011 168 Y HN 0.287 nan 8.280 nan 0.000 0.545 169 N N 0.325 119.193 118.700 0.280 0.000 2.412 169 N HA 0.259 5.005 4.740 0.010 0.000 0.258 169 N C 1.297 176.802 175.510 -0.008 0.000 1.236 169 N CA 1.624 54.702 53.050 0.047 0.000 0.882 169 N CB 0.319 38.816 38.487 0.016 0.000 1.066 169 N HN 0.469 nan 8.380 nan 0.000 0.465 170 G N 0.257 108.960 108.800 -0.161 0.000 2.213 170 G HA2 -0.267 3.700 3.960 0.010 0.000 0.226 170 G HA3 -0.267 3.700 3.960 0.010 0.000 0.226 170 G C 0.359 175.250 174.900 -0.014 0.000 0.992 170 G CA 0.046 45.096 45.100 -0.084 0.000 0.632 170 G HN 0.678 nan 8.290 nan 0.000 0.511 171 C N 1.091 120.433 119.300 0.068 0.000 2.480 171 C HA 0.645 5.111 4.460 0.010 0.000 0.358 171 C C 1.020 176.144 174.990 0.224 0.000 1.309 171 C CA -0.355 58.800 59.018 0.228 0.000 2.465 171 C CB 0.948 28.980 27.740 0.488 0.000 2.379 171 C HN 0.511 nan 8.230 nan 0.000 0.642 172 K N 0.444 121.012 120.400 0.279 0.000 2.118 172 K HA 0.640 4.966 4.320 0.010 0.000 0.267 172 K C 0.115 177.006 176.600 0.484 0.000 0.991 172 K CA 0.179 56.623 56.287 0.262 0.000 0.916 172 K CB 1.186 33.722 32.500 0.061 0.000 1.041 172 K HN 0.994 nan 8.250 nan 0.000 0.455 173 G N -0.007 109.108 108.800 0.524 0.000 2.387 173 G HA2 0.412 4.378 3.960 0.010 0.000 0.294 173 G HA3 0.412 4.378 3.960 0.010 0.000 0.294 173 G C -1.875 173.204 174.900 0.298 0.000 1.509 173 G CA -0.676 44.636 45.100 0.353 0.000 0.806 173 G HN 0.337 nan 8.290 nan 0.000 0.546 174 V N 0.099 120.061 119.914 0.080 0.000 2.588 174 V HA 0.554 4.680 4.120 0.010 0.000 0.304 174 V C -0.058 176.079 176.094 0.072 0.000 1.042 174 V CA -0.816 61.539 62.300 0.092 0.000 0.877 174 V CB 1.850 33.684 31.823 0.017 0.000 0.996 174 V HN 0.706 nan 8.190 nan 0.000 0.425 175 V N 4.874 124.837 119.914 0.082 0.000 2.353 175 V HA 0.274 4.400 4.120 0.010 0.000 0.264 175 V C 0.203 176.302 176.094 0.008 0.000 1.049 175 V CA -0.357 61.961 62.300 0.029 0.000 0.896 175 V CB 0.196 31.960 31.823 -0.098 0.000 1.025 175 V HN 1.078 nan 8.190 nan 0.000 0.475 176 H N 2.655 121.602 119.070 -0.204 0.000 2.499 176 H HA 0.375 4.937 4.556 0.010 0.000 0.352 176 H C 0.742 176.034 175.328 -0.061 0.000 1.237 176 H CA -0.267 55.664 56.048 -0.195 0.000 1.343 176 H CB 1.032 30.412 29.762 -0.636 0.000 1.578 176 H HN 0.695 nan 8.280 nan 0.000 0.577 177 C N 3.481 122.581 119.300 -0.334 0.000 3.886 177 C HA -0.221 4.245 4.460 0.010 0.000 0.295 177 C C 0.116 175.006 174.990 -0.168 0.000 1.411 177 C CA 0.303 59.145 59.018 -0.293 0.000 2.059 177 C CB -3.172 24.231 27.740 -0.561 0.000 1.329 177 C HN 0.677 nan 8.230 nan 0.000 0.670 178 F N 2.721 122.566 119.950 -0.175 0.000 2.495 178 F HA 0.484 5.017 4.527 0.010 0.000 0.365 178 F C 0.863 176.592 175.800 -0.119 0.000 1.090 178 F CA 0.496 58.400 58.000 -0.160 0.000 1.235 178 F CB 0.675 39.606 39.000 -0.115 0.000 1.119 178 F HN 0.580 nan 8.300 nan 0.000 0.562 179 D N 3.143 123.020 120.400 -0.871 0.000 2.785 179 D HA 0.217 4.863 4.640 0.010 0.000 0.324 179 D C 0.415 176.219 176.300 -0.827 0.000 1.523 179 D CA -0.194 53.364 54.000 -0.736 0.000 0.789 179 D CB -0.449 40.144 40.800 -0.344 0.000 1.171 179 D HN 0.613 nan 8.370 nan 0.000 0.447 180 G N 0.229 108.147 108.800 -1.470 0.000 2.509 180 G HA2 0.490 4.456 3.960 0.010 0.000 0.269 180 G HA3 0.490 4.456 3.960 0.010 0.000 0.269 180 G C 0.343 175.021 174.900 -0.370 0.000 1.416 180 G CA -0.044 44.628 45.100 -0.714 0.000 1.052 180 G HN 0.262 nan 8.290 nan 0.000 0.542 181 T N -4.140 110.361 114.554 -0.088 0.000 2.847 181 T HA 0.509 4.865 4.350 0.010 0.000 0.279 181 T C 1.590 176.351 174.700 0.101 0.000 0.984 181 T CA 0.780 62.882 62.100 0.004 0.000 0.988 181 T CB 0.947 69.825 68.868 0.016 0.000 1.040 181 T HN 0.762 nan 8.240 nan 0.000 0.528 182 E N 0.265 120.509 120.200 0.072 0.000 2.097 182 E HA -0.111 4.246 4.350 0.010 0.000 0.196 182 E C 2.402 179.035 176.600 0.056 0.000 1.000 182 E CA 2.404 58.847 56.400 0.072 0.000 0.804 182 E CB -1.857 27.870 29.700 0.045 0.000 0.740 182 E HN 0.991 nan 8.360 nan 0.000 0.454 183 E N 0.848 121.079 120.200 0.051 0.000 2.110 183 E HA -0.216 4.140 4.350 0.010 0.000 0.193 183 E C 1.979 178.603 176.600 0.040 0.000 0.988 183 E CA 1.380 57.809 56.400 0.048 0.000 0.804 183 E CB -0.573 29.162 29.700 0.058 0.000 0.745 183 E HN 0.823 nan 8.360 nan 0.000 0.458 184 E N -0.578 119.646 120.200 0.040 0.000 2.047 184 E HA -0.110 4.247 4.350 0.010 0.000 0.191 184 E C 2.273 178.742 176.600 -0.219 0.000 0.987 184 E CA 1.261 57.615 56.400 -0.077 0.000 0.799 184 E CB -0.217 29.483 29.700 0.001 0.000 0.752 184 E HN 0.597 nan 8.360 nan 0.000 0.449 185 M N 1.173 120.753 119.600 -0.033 0.000 2.082 185 M HA -0.267 4.219 4.480 0.010 0.000 0.258 185 M C 1.474 177.637 176.300 -0.229 0.000 1.069 185 M CA 1.940 57.074 55.300 -0.278 0.000 1.102 185 M CB -0.276 32.276 32.600 -0.079 0.000 1.336 185 M HN 0.016 nan 8.290 nan 0.000 0.404 186 N N -0.332 118.311 118.700 -0.095 0.000 2.166 186 N HA -0.194 4.552 4.740 0.010 0.000 0.186 186 N C 1.723 177.212 175.510 -0.036 0.000 1.019 186 N CA 1.705 54.722 53.050 -0.054 0.000 0.856 186 N CB -0.099 38.383 38.487 -0.008 0.000 0.993 186 N HN 0.525 nan 8.380 nan 0.000 0.426 187 Q N 0.395 120.185 119.800 -0.017 0.000 2.079 187 Q HA -0.077 4.270 4.340 0.010 0.000 0.200 187 Q C 1.990 178.060 176.000 0.117 0.000 0.974 187 Q CA 0.910 56.789 55.803 0.126 0.000 0.840 187 Q CB -0.070 28.890 28.738 0.370 0.000 0.898 187 Q HN 0.457 nan 8.270 nan 0.000 0.430 188 I N 0.736 121.142 120.570 -0.273 0.000 2.118 188 I HA -0.338 3.838 4.170 0.010 0.000 0.241 188 I C 2.179 178.298 176.117 0.003 0.000 1.070 188 I CA 1.337 62.450 61.300 -0.312 0.000 1.327 188 I CB -0.302 37.262 38.000 -0.727 0.000 1.034 188 I HN 0.203 nan 8.210 nan 0.000 0.405 189 L N 0.092 121.268 121.223 -0.079 0.000 2.046 189 L HA -0.219 4.127 4.340 0.010 0.000 0.208 189 L C 2.252 179.105 176.870 -0.028 0.000 1.077 189 L CA 1.472 56.287 54.840 -0.041 0.000 0.747 189 L CB -0.768 41.253 42.059 -0.062 0.000 0.896 189 L HN 0.295 nan 8.230 nan 0.000 0.432 190 N N 0.002 118.700 118.700 -0.004 0.000 2.289 190 N HA -0.181 4.565 4.740 0.010 0.000 0.184 190 N C 1.502 177.001 175.510 -0.018 0.000 1.016 190 N CA 0.857 53.908 53.050 0.001 0.000 0.872 190 N CB 0.106 38.613 38.487 0.032 0.000 0.973 190 N HN 0.212 nan 8.380 nan 0.000 0.433 191 E N -0.782 119.425 120.200 0.013 0.000 2.494 191 E HA 0.107 4.463 4.350 0.010 0.000 0.193 191 E C 0.995 177.299 176.600 -0.495 0.000 1.074 191 E CA 0.524 56.866 56.400 -0.097 0.000 0.867 191 E CB -0.228 29.585 29.700 0.188 0.000 0.924 191 E HN 0.459 nan 8.360 nan 0.000 0.502 192 G N 0.861 109.446 108.800 -0.358 0.000 2.157 192 G HA2 -0.245 3.721 3.960 0.010 0.000 0.248 192 G HA3 -0.245 3.721 3.960 0.010 0.000 0.248 192 G C -0.170 174.515 174.900 -0.358 0.000 0.979 192 G CA 0.141 45.002 45.100 -0.397 0.000 0.650 192 G HN 0.211 nan 8.290 nan 0.000 0.529 193 W N 0.602 121.946 121.300 0.073 0.000 2.415 193 W HA 0.672 5.339 4.660 0.011 0.000 0.355 193 W C 0.296 176.830 176.519 0.027 0.000 1.161 193 W CA -0.996 56.401 57.345 0.087 0.000 1.315 193 W CB 0.705 30.245 29.460 0.133 0.000 1.261 193 W HN -0.073 nan 8.180 nan 0.000 0.636 194 D N 0.424 121.030 120.400 0.344 0.000 2.437 194 D HA 0.538 5.184 4.640 0.010 0.000 0.259 194 D C -0.623 175.769 176.300 0.152 0.000 1.118 194 D CA -0.449 53.687 54.000 0.226 0.000 1.017 194 D CB 1.191 42.203 40.800 0.353 0.000 1.120 194 D HN 0.085 nan 8.370 nan 0.000 0.541 195 I N 0.204 120.848 120.570 0.124 0.000 2.465 195 I HA 0.416 4.592 4.170 0.010 0.000 0.291 195 I C 0.356 176.576 176.117 0.171 0.000 1.014 195 I CA -0.797 60.507 61.300 0.008 0.000 1.093 195 I CB 2.108 39.970 38.000 -0.230 0.000 1.267 195 I HN 0.214 nan 8.210 nan 0.000 0.431 196 G N 5.396 114.304 108.800 0.180 0.000 2.343 196 G HA2 0.574 4.540 3.960 0.010 0.000 0.319 196 G HA3 0.574 4.540 3.960 0.010 0.000 0.319 196 G C -0.877 174.158 174.900 0.225 0.000 1.126 196 G CA -0.298 44.959 45.100 0.262 0.000 0.889 196 G HN 0.321 nan 8.290 nan 0.000 0.457 197 V N 1.612 121.664 119.914 0.230 0.000 2.459 197 V HA 0.684 4.810 4.120 0.010 0.000 0.295 197 V C 0.467 176.663 176.094 0.171 0.000 1.029 197 V CA -0.420 61.994 62.300 0.189 0.000 0.874 197 V CB 1.611 33.544 31.823 0.183 0.000 0.985 197 V HN 0.851 nan 8.190 nan 0.000 0.438 198 T N 2.684 117.314 114.554 0.127 0.000 2.773 198 T HA 0.526 4.883 4.350 0.010 0.000 0.278 198 T C 1.322 176.068 174.700 0.077 0.000 1.011 198 T CA 0.377 62.545 62.100 0.113 0.000 1.014 198 T CB 1.633 70.573 68.868 0.119 0.000 1.293 198 T HN 0.765 nan 8.240 nan 0.000 0.554 199 G N 1.198 110.040 108.800 0.069 0.000 2.442 199 G HA2 -0.234 3.732 3.960 0.010 0.000 0.219 199 G HA3 -0.234 3.732 3.960 0.010 0.000 0.219 199 G C 1.394 176.322 174.900 0.048 0.000 1.141 199 G CA 1.331 46.466 45.100 0.059 0.000 0.763 199 G HN 0.731 nan 8.290 nan 0.000 0.554 200 N N 0.761 119.484 118.700 0.038 0.000 2.137 200 N HA -0.121 4.625 4.740 0.010 0.000 0.190 200 N C 2.121 177.622 175.510 -0.015 0.000 1.017 200 N CA 1.621 54.677 53.050 0.010 0.000 0.859 200 N CB -0.217 38.269 38.487 -0.001 0.000 1.002 200 N HN 0.199 nan 8.380 nan 0.000 0.428 201 S N -0.662 115.035 115.700 -0.005 0.000 2.555 201 S HA 0.070 4.546 4.470 0.010 0.000 0.230 201 S C 1.004 175.606 174.600 0.002 0.000 0.978 201 S CA 0.482 58.672 58.200 -0.016 0.000 0.934 201 S CB 0.043 63.269 63.200 0.044 0.000 0.766 201 S HN 0.353 nan 8.310 nan 0.000 0.533 202 L N 0.275 121.511 121.223 0.021 0.000 3.122 202 L HA 0.281 4.627 4.340 0.010 0.000 0.274 202 L C 2.237 179.138 176.870 0.050 0.000 1.222 202 L CA 0.148 55.010 54.840 0.037 0.000 1.028 202 L CB -0.410 41.678 42.059 0.047 0.000 1.386 202 L HN 0.265 nan 8.230 nan 0.000 0.578 203 Q N 0.634 120.452 119.800 0.031 0.000 2.245 203 Q HA 0.053 4.399 4.340 0.010 0.000 0.201 203 Q C 1.213 177.237 176.000 0.038 0.000 0.955 203 Q CA 1.304 57.130 55.803 0.037 0.000 0.870 203 Q CB 0.084 28.832 28.738 0.016 0.000 0.945 203 Q HN 0.563 nan 8.270 nan 0.000 0.461 204 S N -2.430 113.286 115.700 0.027 0.000 2.599 204 S HA 0.627 5.103 4.470 0.010 0.000 0.294 204 S C 0.822 175.444 174.600 0.037 0.000 1.094 204 S CA -0.354 57.862 58.200 0.027 0.000 0.931 204 S CB 1.216 64.420 63.200 0.007 0.000 1.093 204 S HN 0.312 nan 8.310 nan 0.000 0.488 205 I N 0.998 121.593 120.570 0.042 0.000 2.208 205 I HA -0.194 3.982 4.170 0.010 0.000 0.245 205 I C 2.382 178.518 176.117 0.031 0.000 1.097 205 I CA 1.565 62.894 61.300 0.048 0.000 1.363 205 I CB -0.418 37.609 38.000 0.045 0.000 1.051 205 I HN 0.720 nan 8.210 nan 0.000 0.413 206 E N 0.876 121.086 120.200 0.016 0.000 2.077 206 E HA -0.189 4.167 4.350 0.010 0.000 0.193 206 E C 2.204 178.804 176.600 -0.001 0.000 0.989 206 E CA 1.171 57.575 56.400 0.006 0.000 0.800 206 E CB -0.262 29.435 29.700 -0.005 0.000 0.746 206 E HN 0.419 nan 8.360 nan 0.000 0.452 207 L N 0.104 121.321 121.223 -0.009 0.000 2.093 207 L HA -0.153 4.193 4.340 0.010 0.000 0.208 207 L C 2.246 179.120 176.870 0.007 0.000 1.085 207 L CA 0.771 55.599 54.840 -0.021 0.000 0.755 207 L CB -0.361 41.675 42.059 -0.039 0.000 0.904 207 L HN 0.184 nan 8.230 nan 0.000 0.435 208 L N -0.432 120.803 121.223 0.019 0.000 2.079 208 L HA -0.240 4.106 4.340 0.010 0.000 0.210 208 L C 2.216 179.097 176.870 0.017 0.000 1.081 208 L CA 1.240 56.091 54.840 0.018 0.000 0.752 208 L CB -0.679 41.401 42.059 0.035 0.000 0.896 208 L HN 0.422 nan 8.230 nan 0.000 0.433 209 N N -0.463 118.251 118.700 0.023 0.000 2.396 209 N HA -0.088 4.658 4.740 0.010 0.000 0.180 209 N C 1.791 177.320 175.510 0.032 0.000 1.028 209 N CA 0.911 53.975 53.050 0.024 0.000 0.893 209 N CB 0.298 38.799 38.487 0.023 0.000 0.967 209 N HN 0.174 nan 8.380 nan 0.000 0.440 210 V N 1.582 121.521 119.914 0.040 0.000 2.273 210 V HA -0.140 3.986 4.120 0.010 0.000 0.242 210 V C 2.397 178.549 176.094 0.096 0.000 1.035 210 V CA 1.075 63.418 62.300 0.073 0.000 1.013 210 V CB -0.290 31.584 31.823 0.085 0.000 0.652 210 V HN 0.186 nan 8.190 nan 0.000 0.452 211 M N 1.044 120.701 119.600 0.095 0.000 2.149 211 M HA -0.197 4.289 4.480 0.010 0.000 0.261 211 M C 2.138 178.480 176.300 0.069 0.000 1.064 211 M CA 1.810 57.173 55.300 0.106 0.000 1.102 211 M CB -1.438 31.217 32.600 0.091 0.000 1.369 211 M HN 0.567 nan 8.290 nan 0.000 0.408 212 K N 0.217 120.639 120.400 0.037 0.000 2.360 212 K HA -0.153 4.173 4.320 0.010 0.000 0.201 212 K C 1.407 178.029 176.600 0.038 0.000 1.046 212 K CA 1.126 57.427 56.287 0.023 0.000 0.945 212 K CB -0.303 32.196 32.500 -0.002 0.000 0.750 212 K HN 0.481 nan 8.250 nan 0.000 0.464 213 Q N 0.687 120.512 119.800 0.041 0.000 2.425 213 Q HA 0.192 4.539 4.340 0.010 0.000 0.204 213 Q C 0.075 176.091 176.000 0.028 0.000 0.933 213 Q CA -0.076 55.746 55.803 0.033 0.000 0.939 213 Q CB 0.147 28.904 28.738 0.031 0.000 1.044 213 Q HN 0.344 nan 8.270 nan 0.000 0.513 214 I N 3.192 123.783 120.570 0.036 0.000 2.587 214 I HA 0.027 4.203 4.170 0.010 0.000 0.284 214 I C -2.123 174.006 176.117 0.021 0.000 1.134 214 I CA -1.884 59.425 61.300 0.016 0.000 1.410 214 I CB 0.297 38.313 38.000 0.026 0.000 1.392 214 I HN -0.163 nan 8.210 nan 0.000 0.545 215 P HA -0.035 nan 4.420 nan 0.000 0.265 215 P C 0.738 178.033 177.300 -0.007 0.000 1.193 215 P CA -0.089 63.011 63.100 0.001 0.000 0.765 215 P CB 0.657 32.351 31.700 -0.010 0.000 0.823 216 I N 3.555 124.124 120.570 -0.003 0.000 2.335 216 I HA -0.225 3.951 4.170 0.010 0.000 0.251 216 I C 1.694 177.753 176.117 -0.098 0.000 1.129 216 I CA 1.640 62.919 61.300 -0.034 0.000 1.402 216 I CB -0.494 37.502 38.000 -0.008 0.000 1.069 216 I HN 0.402 nan 8.210 nan 0.000 0.424 217 E N 0.225 120.382 120.200 -0.072 0.000 2.502 217 E HA -0.098 4.258 4.350 0.010 0.000 0.194 217 E C 0.892 177.439 176.600 -0.088 0.000 1.062 217 E CA 0.306 56.656 56.400 -0.084 0.000 0.867 217 E CB -0.122 29.548 29.700 -0.050 0.000 0.888 217 E HN 0.426 nan 8.360 nan 0.000 0.510 218 R N 0.597 121.049 120.500 -0.080 0.000 2.565 218 R HA 0.293 4.639 4.340 0.010 0.000 0.347 218 R C -0.092 176.176 176.300 -0.054 0.000 1.010 218 R CA -0.426 55.651 56.100 -0.039 0.000 1.126 218 R CB 0.162 30.456 30.300 -0.010 0.000 1.331 218 R HN 0.119 nan 8.270 nan 0.000 0.552 219 L N 1.195 122.311 121.223 -0.178 0.000 2.317 219 L HA 0.436 4.782 4.340 0.010 0.000 0.281 219 L C -0.726 175.925 176.870 -0.366 0.000 1.024 219 L CA -0.395 54.364 54.840 -0.134 0.000 0.810 219 L CB 0.974 42.996 42.059 -0.061 0.000 1.240 219 L HN 0.084 nan 8.230 nan 0.000 0.427 220 H N 5.376 124.500 119.070 0.091 0.000 2.747 220 H HA 0.588 5.150 4.556 0.011 0.000 0.371 220 H C -0.757 174.681 175.328 0.184 0.000 1.161 220 H CA -0.550 55.581 56.048 0.139 0.000 1.167 220 H CB 2.345 32.227 29.762 0.199 0.000 1.732 220 H HN 0.710 nan 8.280 nan 0.000 0.544 221 I N -1.002 119.757 120.570 0.316 0.000 2.846 221 I HA 0.681 4.857 4.170 0.010 0.000 0.307 221 I C -0.844 175.436 176.117 0.273 0.000 1.053 221 I CA -0.878 60.591 61.300 0.282 0.000 1.050 221 I CB 2.640 40.806 38.000 0.278 0.000 1.239 221 I HN 0.685 nan 8.210 nan 0.000 0.439 222 E N 1.415 121.751 120.200 0.228 0.000 2.416 222 E HA 0.304 4.660 4.350 0.010 0.000 0.280 222 E C -0.685 176.014 176.600 0.165 0.000 1.055 222 E CA -0.494 56.036 56.400 0.217 0.000 0.825 222 E CB 1.728 31.613 29.700 0.309 0.000 1.312 222 E HN 0.722 nan 8.360 nan 0.000 0.452 223 T N -3.173 111.466 114.554 0.141 0.000 3.034 223 T HA 0.113 4.469 4.350 0.010 0.000 0.248 223 T C 0.276 175.061 174.700 0.141 0.000 1.040 223 T CA 0.609 62.775 62.100 0.109 0.000 1.107 223 T CB -0.355 68.555 68.868 0.070 0.000 0.932 223 T HN 0.525 nan 8.240 nan 0.000 0.474 224 D N 1.315 121.826 120.400 0.185 0.000 2.811 224 D HA -0.146 4.500 4.640 0.010 0.000 0.231 224 D C 0.441 176.845 176.300 0.172 0.000 1.157 224 D CA 0.820 54.950 54.000 0.216 0.000 0.716 224 D CB -2.450 38.503 40.800 0.254 0.000 1.077 224 D HN 0.940 nan 8.370 nan 0.000 0.428 225 C N -1.727 117.669 119.300 0.160 0.000 2.652 225 C HA 0.481 4.947 4.460 0.010 0.000 0.412 225 C C -0.253 174.893 174.990 0.259 0.000 1.294 225 C CA -1.270 57.861 59.018 0.188 0.000 2.127 225 C CB 0.769 28.633 27.740 0.206 0.000 2.691 225 C HN 0.153 nan 8.230 nan 0.000 0.615 226 P HA 0.076 nan 4.420 nan 0.000 0.241 226 P C 0.762 178.095 177.300 0.055 0.000 1.191 226 P CA 1.527 64.661 63.100 0.058 0.000 0.771 226 P CB -0.384 31.219 31.700 -0.161 0.000 0.929 227 Y N -0.738 119.611 120.300 0.081 0.000 2.281 227 Y HA 0.373 4.929 4.550 0.010 0.000 0.337 227 Y C 1.806 177.756 175.900 0.084 0.000 1.304 227 Y CA -0.838 57.309 58.100 0.078 0.000 1.465 227 Y CB -0.732 37.785 38.460 0.094 0.000 1.350 227 Y HN 0.214 nan 8.280 nan 0.000 0.575 228 C N -0.471 118.874 119.300 0.074 0.000 4.552 228 C HA -0.103 4.363 4.460 0.010 0.000 0.268 228 C C 1.365 176.393 174.990 0.064 0.000 1.288 228 C CA -0.795 58.266 59.018 0.071 0.000 1.776 228 C CB -2.261 25.530 27.740 0.085 0.000 1.415 228 C HN 2.159 nan 8.230 nan 0.000 0.729 229 G N 0.481 109.317 108.800 0.060 0.000 2.491 229 G HA2 0.443 4.409 3.960 0.010 0.000 0.238 229 G HA3 0.443 4.409 3.960 0.010 0.000 0.238 229 G C 0.188 175.137 174.900 0.081 0.000 1.277 229 G CA -0.294 44.835 45.100 0.048 0.000 0.851 229 G HN 0.515 nan 8.290 nan 0.000 0.573 230 I N 1.201 121.819 120.570 0.079 0.000 2.741 230 I HA 0.140 4.316 4.170 0.010 0.000 0.288 230 I C 1.185 177.440 176.117 0.230 0.000 1.192 230 I CA 0.282 61.668 61.300 0.143 0.000 1.426 230 I CB -0.551 37.550 38.000 0.168 0.000 1.367 230 I HN 0.640 nan 8.210 nan 0.000 0.563 231 K N 5.178 125.673 120.400 0.158 0.000 2.098 231 K HA 0.542 4.868 4.320 0.010 0.000 0.261 231 K C 1.167 177.678 176.600 -0.149 0.000 0.987 231 K CA 0.002 56.327 56.287 0.063 0.000 0.916 231 K CB 0.319 32.801 32.500 -0.030 0.000 1.039 231 K HN 0.669 nan 8.250 nan 0.000 0.455 232 K N 0.144 120.240 120.400 -0.507 0.000 2.218 232 K HA -0.118 4.209 4.320 0.010 0.000 0.205 232 K C 2.269 178.568 176.600 -0.503 0.000 1.046 232 K CA 2.558 58.212 56.287 -1.055 0.000 0.933 232 K CB -1.016 30.964 32.500 -0.867 0.000 0.728 232 K HN 0.702 nan 8.250 nan 0.000 0.454 233 T N 0.462 114.861 114.554 -0.257 0.000 2.995 233 T HA 0.014 4.370 4.350 0.010 0.000 0.269 233 T C 1.146 175.839 174.700 -0.011 0.000 1.091 233 T CA 0.942 62.979 62.100 -0.105 0.000 1.128 233 T CB -0.324 68.490 68.868 -0.089 0.000 0.891 233 T HN 0.636 nan 8.240 nan 0.000 0.492 234 S N 0.443 116.161 115.700 0.031 0.000 2.562 234 S HA 0.416 4.892 4.470 0.010 0.000 0.281 234 S C 1.667 176.362 174.600 0.157 0.000 1.333 234 S CA -0.030 58.231 58.200 0.102 0.000 1.052 234 S CB 0.928 64.208 63.200 0.133 0.000 0.884 234 S HN 0.347 nan 8.310 nan 0.000 0.506 235 A N 4.867 127.760 122.820 0.123 0.000 1.908 235 A HA 0.037 4.363 4.320 0.010 0.000 0.218 235 A C 2.202 179.909 177.584 0.204 0.000 1.181 235 A CA 1.962 54.082 52.037 0.138 0.000 0.627 235 A CB -1.669 17.396 19.000 0.108 0.000 0.818 235 A HN 1.170 nan 8.150 nan 0.000 0.445 236 G N -1.702 107.222 108.800 0.207 0.000 2.448 236 G HA2 -0.229 3.737 3.960 0.010 0.000 0.219 236 G HA3 -0.229 3.737 3.960 0.010 0.000 0.219 236 G C 1.352 176.415 174.900 0.273 0.000 1.127 236 G CA 0.994 46.243 45.100 0.248 0.000 0.766 236 G HN 0.497 nan 8.290 nan 0.000 0.552 237 F N 1.748 121.762 119.950 0.106 0.000 2.250 237 F HA -0.041 4.492 4.527 0.010 0.000 0.301 237 F C 2.418 178.241 175.800 0.038 0.000 1.077 237 F CA 1.269 59.317 58.000 0.081 0.000 1.348 237 F CB 0.179 39.236 39.000 0.094 0.000 1.040 237 F HN -0.040 nan 8.300 nan 0.000 0.509 238 K N -0.354 120.044 120.400 -0.004 0.000 2.218 238 K HA -0.218 4.108 4.320 0.010 0.000 0.205 238 K C 1.561 177.899 176.600 -0.436 0.000 1.046 238 K CA 1.535 57.673 56.287 -0.249 0.000 0.933 238 K CB -0.894 31.418 32.500 -0.313 0.000 0.728 238 K HN 0.437 nan 8.250 nan 0.000 0.454 239 Y N 0.087 120.301 120.300 -0.145 0.000 2.482 239 Y HA 0.169 4.725 4.550 0.010 0.000 0.270 239 Y C 1.034 176.816 175.900 -0.197 0.000 1.152 239 Y CA -0.272 57.742 58.100 -0.142 0.000 1.292 239 Y CB 0.304 38.704 38.460 -0.100 0.000 1.070 239 Y HN -0.152 nan 8.280 nan 0.000 0.528 240 L N 0.804 121.902 121.223 -0.208 0.000 2.379 240 L HA 0.580 4.926 4.340 0.010 0.000 0.269 240 L C 0.317 177.004 176.870 -0.305 0.000 1.084 240 L CA -0.698 53.985 54.840 -0.261 0.000 0.802 240 L CB 0.959 42.829 42.059 -0.316 0.000 1.175 240 L HN -0.046 nan 8.230 nan 0.000 0.448 241 K N 1.679 121.963 120.400 -0.192 0.000 2.521 241 K HA 0.406 4.732 4.320 0.010 0.000 0.248 241 K C 0.097 176.639 176.600 -0.098 0.000 0.978 241 K CA -0.497 55.705 56.287 -0.142 0.000 0.947 241 K CB 0.673 33.120 32.500 -0.089 0.000 1.165 241 K HN 0.778 nan 8.250 nan 0.000 0.445 242 E N 0.369 120.519 120.200 -0.083 0.000 2.596 242 E HA -0.152 4.204 4.350 0.010 0.000 0.272 242 E C -0.175 176.416 176.600 -0.015 0.000 1.039 242 E CA 0.771 57.163 56.400 -0.014 0.000 0.804 242 E CB -0.858 28.841 29.700 -0.002 0.000 1.373 242 E HN 0.717 nan 8.360 nan 0.000 0.404 243 K N 1.586 121.957 120.400 -0.048 0.000 2.484 243 K HA -0.050 4.276 4.320 0.010 0.000 0.280 243 K C -0.148 176.359 176.600 -0.156 0.000 1.013 243 K CA 0.121 56.323 56.287 -0.142 0.000 1.029 243 K CB 0.482 32.837 32.500 -0.241 0.000 0.902 243 K HN 0.024 nan 8.250 nan 0.000 0.481 244 D N 4.703 125.018 120.400 -0.141 0.000 2.336 244 D HA 0.026 4.672 4.640 0.010 0.000 0.249 244 D C 0.012 176.227 176.300 -0.142 0.000 1.213 244 D CA -0.148 53.835 54.000 -0.029 0.000 0.870 244 D CB 0.199 41.060 40.800 0.103 0.000 1.076 244 D HN 0.457 nan 8.370 nan 0.000 0.483 245 F N 2.566 122.553 119.950 0.062 0.000 2.789 245 F HA 0.216 4.749 4.527 0.010 0.000 0.300 245 F C 1.969 177.799 175.800 0.051 0.000 1.132 245 F CA 0.749 58.764 58.000 0.024 0.000 1.404 245 F CB 0.072 39.075 39.000 0.005 0.000 1.114 245 F HN 0.661 nan 8.300 nan 0.000 0.584 246 G N 0.467 109.406 108.800 0.231 0.000 2.593 246 G HA2 -0.136 3.830 3.960 0.010 0.000 0.237 246 G HA3 -0.136 3.830 3.960 0.010 0.000 0.237 246 G C -0.744 174.230 174.900 0.124 0.000 1.312 246 G CA -0.509 44.706 45.100 0.192 0.000 0.896 246 G HN 0.649 nan 8.290 nan 0.000 0.574 247 V N -3.702 116.257 119.914 0.076 0.000 2.914 247 V HA 1.017 5.143 4.120 0.010 0.000 0.314 247 V C 0.645 176.754 176.094 0.025 0.000 1.084 247 V CA 0.024 62.345 62.300 0.036 0.000 0.963 247 V CB 0.784 32.606 31.823 -0.002 0.000 1.025 247 V HN 2.355 nan 8.190 nan 0.000 0.432 248 K N 1.143 121.550 120.400 0.011 0.000 2.527 248 K HA 0.366 4.692 4.320 0.010 0.000 0.278 248 K C 0.987 177.573 176.600 -0.024 0.000 0.981 248 K CA 0.678 56.957 56.287 -0.014 0.000 1.009 248 K CB 0.435 32.932 32.500 -0.005 0.000 0.895 248 K HN 1.525 nan 8.250 nan 0.000 0.493 249 V N 1.224 121.063 119.914 -0.125 0.000 2.568 249 V HA -0.208 3.918 4.120 0.010 0.000 0.253 249 V C 2.096 178.198 176.094 0.012 0.000 1.072 249 V CA 2.563 64.736 62.300 -0.212 0.000 1.084 249 V CB -0.455 30.860 31.823 -0.846 0.000 0.676 249 V HN 0.969 nan 8.190 nan 0.000 0.469 250 E N 0.056 120.297 120.200 0.068 0.000 2.204 250 E HA -0.100 4.256 4.350 0.010 0.000 0.194 250 E C 1.651 178.323 176.600 0.119 0.000 0.989 250 E CA 0.867 57.360 56.400 0.155 0.000 0.824 250 E CB -0.067 29.709 29.700 0.126 0.000 0.756 250 E HN 0.531 nan 8.360 nan 0.000 0.477 251 K N 0.359 120.810 120.400 0.086 0.000 2.675 251 K HA 0.071 4.397 4.320 0.010 0.000 0.213 251 K C -0.670 175.972 176.600 0.069 0.000 1.074 251 K CA -0.446 55.881 56.287 0.067 0.000 1.172 251 K CB 0.065 32.585 32.500 0.032 0.000 0.927 251 K HN 0.140 nan 8.250 nan 0.000 0.471 252 Y N 2.441 122.735 120.300 -0.009 0.000 2.805 252 Y HA -0.116 4.440 4.550 0.011 0.000 0.331 252 Y C 0.067 175.939 175.900 -0.046 0.000 1.241 252 Y CA 0.660 58.732 58.100 -0.046 0.000 1.546 252 Y CB 0.225 38.658 38.460 -0.045 0.000 1.248 252 Y HN 0.274 nan 8.280 nan 0.000 0.559 253 Q N 6.469 125.836 119.800 -0.722 0.000 2.340 253 Q HA 0.351 4.697 4.340 0.010 0.000 0.268 253 Q C 0.972 176.363 176.000 -1.015 0.000 1.031 253 Q CA -0.363 55.068 55.803 -0.620 0.000 0.804 253 Q CB 1.188 29.740 28.738 -0.311 0.000 1.286 253 Q HN 0.970 nan 8.270 nan 0.000 0.448 254 R N 1.301 121.429 120.500 -0.620 0.000 2.117 254 R HA -0.176 4.170 4.340 0.010 0.000 0.243 254 R C 1.076 177.202 176.300 -0.290 0.000 1.143 254 R CA 2.453 58.351 56.100 -0.336 0.000 0.968 254 R CB 0.180 30.455 30.300 -0.042 0.000 0.863 254 R HN 0.869 nan 8.270 nan 0.000 0.444 255 N N -0.439 118.099 118.700 -0.269 0.000 2.314 255 N HA 0.021 4.767 4.740 0.010 0.000 0.200 255 N C -0.658 174.684 175.510 -0.279 0.000 1.135 255 N CA 0.403 53.318 53.050 -0.225 0.000 0.835 255 N CB 0.408 38.803 38.487 -0.153 0.000 0.989 255 N HN 0.123 nan 8.380 nan 0.000 0.478 256 K N 0.170 120.364 120.400 -0.344 0.000 2.385 256 K HA 0.422 4.748 4.320 0.010 0.000 0.248 256 K C -1.121 175.311 176.600 -0.281 0.000 0.955 256 K CA -0.822 55.282 56.287 -0.305 0.000 0.816 256 K CB 0.572 32.948 32.500 -0.207 0.000 1.250 256 K HN 0.186 nan 8.250 nan 0.000 0.434 257 Y N 0.575 120.828 120.300 -0.077 0.000 2.597 257 Y HA 0.237 4.793 4.550 0.010 0.000 0.336 257 Y C 0.989 176.881 175.900 -0.013 0.000 1.216 257 Y CA -0.475 57.611 58.100 -0.024 0.000 1.463 257 Y CB 1.034 39.494 38.460 0.000 0.000 1.303 257 Y HN 0.298 nan 8.280 nan 0.000 0.576 258 V N 3.857 123.908 119.914 0.229 0.000 2.498 258 V HA 0.049 4.175 4.120 0.010 0.000 0.279 258 V C 0.020 176.206 176.094 0.153 0.000 1.048 258 V CA -0.959 61.443 62.300 0.171 0.000 0.967 258 V CB 1.173 33.141 31.823 0.241 0.000 0.988 258 V HN 0.709 nan 8.190 nan 0.000 0.473 259 Q N 3.105 122.965 119.800 0.101 0.000 2.300 259 Q HA 0.358 4.704 4.340 0.010 0.000 0.280 259 Q C 1.221 177.272 176.000 0.085 0.000 1.033 259 Q CA 1.131 56.992 55.803 0.097 0.000 0.903 259 Q CB 0.331 29.099 28.738 0.051 0.000 1.195 259 Q HN 0.946 nan 8.270 nan 0.000 0.386 260 R N 1.940 122.500 120.500 0.100 0.000 3.922 260 R HA -0.224 4.122 4.340 0.010 0.000 0.447 260 R C 0.005 176.350 176.300 0.075 0.000 1.035 260 R CA 1.839 57.987 56.100 0.081 0.000 1.289 260 R CB -2.518 27.817 30.300 0.059 0.000 1.906 260 R HN 0.680 nan 8.270 nan 0.000 0.540 261 R N 1.339 121.894 120.500 0.092 0.000 2.346 261 R HA 0.323 4.669 4.340 0.010 0.000 0.309 261 R C -0.434 175.907 176.300 0.068 0.000 1.119 261 R CA -0.590 55.548 56.100 0.063 0.000 1.112 261 R CB 0.297 30.655 30.300 0.097 0.000 1.132 261 R HN 0.473 nan 8.270 nan 0.000 0.538 262 N N 1.921 120.652 118.700 0.053 0.000 2.381 262 N HA -0.015 4.731 4.740 0.010 0.000 0.241 262 N C -0.832 174.759 175.510 0.136 0.000 1.279 262 N CA 0.708 53.782 53.050 0.041 0.000 0.896 262 N CB 0.728 39.244 38.487 0.048 0.000 1.118 262 N HN 0.537 nan 8.380 nan 0.000 0.438 263 E N 0.687 120.943 120.200 0.093 0.000 2.408 263 E HA 0.245 4.601 4.350 0.010 0.000 0.275 263 E C -1.984 174.658 176.600 0.069 0.000 0.935 263 E CA -1.711 54.787 56.400 0.163 0.000 0.775 263 E CB 2.007 31.860 29.700 0.254 0.000 1.277 263 E HN 0.332 nan 8.360 nan 0.000 0.455 264 P HA -0.260 nan 4.420 nan 0.000 0.217 264 P C 1.303 178.605 177.300 0.004 0.000 1.151 264 P CA 1.805 64.911 63.100 0.011 0.000 0.849 264 P CB 0.104 31.794 31.700 -0.016 0.000 0.787 265 S N -1.354 114.373 115.700 0.045 0.000 2.442 265 S HA -0.152 4.324 4.470 0.010 0.000 0.236 265 S C 1.521 176.093 174.600 -0.046 0.000 1.007 265 S CA 1.331 59.554 58.200 0.039 0.000 0.965 265 S CB -1.617 61.672 63.200 0.149 0.000 0.773 265 S HN 0.251 nan 8.310 nan 0.000 0.504 266 N N 1.163 119.816 118.700 -0.079 0.000 2.571 266 N HA 0.249 4.996 4.740 0.010 0.000 0.189 266 N C 1.333 176.750 175.510 -0.155 0.000 1.154 266 N CA 0.401 53.357 53.050 -0.158 0.000 0.907 266 N CB -0.361 38.007 38.487 -0.198 0.000 0.977 266 N HN 0.429 nan 8.380 nan 0.000 0.449 267 I N 1.359 121.821 120.570 -0.179 0.000 2.530 267 I HA -0.241 3.935 4.170 0.010 0.000 0.257 267 I C 1.857 177.742 176.117 -0.386 0.000 1.179 267 I CA 0.924 62.084 61.300 -0.233 0.000 1.440 267 I CB -0.030 37.826 38.000 -0.241 0.000 1.087 267 I HN 0.263 nan 8.210 nan 0.000 0.440 268 I N -2.098 118.190 120.570 -0.470 0.000 2.361 268 I HA -0.246 3.930 4.170 0.010 0.000 0.251 268 I C 1.736 177.742 176.117 -0.185 0.000 1.133 268 I CA 1.376 62.431 61.300 -0.408 0.000 1.413 268 I CB -0.820 37.039 38.000 -0.235 0.000 1.073 268 I HN 0.081 nan 8.210 nan 0.000 0.424 269 D N 2.090 122.399 120.400 -0.152 0.000 2.123 269 D HA -0.146 4.500 4.640 0.010 0.000 0.196 269 D C 2.354 178.611 176.300 -0.072 0.000 0.992 269 D CA 1.432 55.372 54.000 -0.100 0.000 0.833 269 D CB -0.134 40.614 40.800 -0.087 0.000 0.954 269 D HN 0.392 nan 8.370 nan 0.000 0.455 270 I N 0.989 121.524 120.570 -0.058 0.000 2.202 270 I HA -0.150 4.026 4.170 0.010 0.000 0.242 270 I C 2.464 178.575 176.117 -0.010 0.000 1.091 270 I CA 0.731 62.027 61.300 -0.007 0.000 1.368 270 I CB -1.475 36.554 38.000 0.048 0.000 1.058 270 I HN -0.107 nan 8.210 nan 0.000 0.410 271 A N 1.152 123.991 122.820 0.031 0.000 1.933 271 A HA -0.146 4.180 4.320 0.010 0.000 0.218 271 A C 2.413 179.844 177.584 -0.255 0.000 1.175 271 A CA 1.314 53.396 52.037 0.076 0.000 0.628 271 A CB -0.715 18.520 19.000 0.391 0.000 0.814 271 A HN 0.361 nan 8.150 nan 0.000 0.444 272 I N -0.373 120.098 120.570 -0.164 0.000 2.142 272 I HA -0.260 3.916 4.170 0.010 0.000 0.240 272 I C 2.326 178.295 176.117 -0.245 0.000 1.078 272 I CA 1.419 62.603 61.300 -0.192 0.000 1.343 272 I CB -0.336 37.594 38.000 -0.118 0.000 1.046 272 I HN 0.306 nan 8.210 nan 0.000 0.405 273 I N -0.086 120.367 120.570 -0.195 0.000 2.127 273 I HA -0.347 3.829 4.170 0.010 0.000 0.241 273 I C 2.601 178.496 176.117 -0.371 0.000 1.075 273 I CA 1.377 62.535 61.300 -0.236 0.000 1.334 273 I CB -0.378 37.558 38.000 -0.108 0.000 1.040 273 I HN 0.243 nan 8.210 nan 0.000 0.405 274 M N 0.535 119.916 119.600 -0.365 0.000 2.117 274 M HA -0.157 4.329 4.480 0.010 0.000 0.262 274 M C 2.709 178.632 176.300 -0.629 0.000 1.065 274 M CA 2.197 57.248 55.300 -0.415 0.000 1.114 274 M CB -1.380 31.073 32.600 -0.246 0.000 1.361 274 M HN 0.428 nan 8.290 nan 0.000 0.408 275 S N -0.714 114.395 115.700 -0.985 0.000 2.406 275 S HA -0.046 4.430 4.470 0.010 0.000 0.228 275 S C 2.063 176.438 174.600 -0.375 0.000 1.020 275 S CA 1.377 59.112 58.200 -0.774 0.000 0.965 275 S CB -0.461 62.283 63.200 -0.760 0.000 0.798 275 S HN 0.362 nan 8.310 nan 0.000 0.488 276 S N 2.650 118.132 115.700 -0.364 0.000 2.355 276 S HA 0.061 4.537 4.470 0.010 0.000 0.222 276 S C 1.964 176.392 174.600 -0.285 0.000 1.031 276 S CA 1.363 59.405 58.200 -0.264 0.000 0.993 276 S CB -0.627 62.414 63.200 -0.264 0.000 0.859 276 S HN 0.801 nan 8.310 nan 0.000 0.453 277 I N -0.641 119.662 120.570 -0.444 0.000 2.676 277 I HA 0.037 4.213 4.170 0.010 0.000 0.259 277 I C 1.566 177.612 176.117 -0.119 0.000 1.194 277 I CA 1.368 62.476 61.300 -0.320 0.000 1.473 277 I CB -0.218 37.562 38.000 -0.366 0.000 1.096 277 I HN 0.050 nan 8.210 nan 0.000 0.443 278 K N 0.078 120.419 120.400 -0.099 0.000 2.444 278 K HA -0.008 4.318 4.320 0.010 0.000 0.193 278 K C 0.131 176.781 176.600 0.082 0.000 1.024 278 K CA 0.115 56.404 56.287 0.003 0.000 1.077 278 K CB -0.210 32.313 32.500 0.039 0.000 0.833 278 K HN 0.376 nan 8.250 nan 0.000 0.517 279 H N 0.693 119.724 119.070 -0.065 0.000 2.692 279 H HA -0.182 4.380 4.556 0.010 0.000 0.316 279 H C -0.990 174.334 175.328 -0.006 0.000 1.176 279 H CA 0.419 56.447 56.048 -0.033 0.000 1.142 279 H CB -1.336 28.420 29.762 -0.011 0.000 1.475 279 H HN 0.169 nan 8.280 nan 0.000 0.423 280 I N 1.170 121.701 120.570 -0.064 0.000 2.441 280 I HA 0.062 4.239 4.170 0.010 0.000 0.295 280 I C 0.937 177.011 176.117 -0.071 0.000 0.994 280 I CA -0.525 60.762 61.300 -0.022 0.000 1.144 280 I CB 1.745 39.821 38.000 0.126 0.000 1.314 280 I HN 0.171 nan 8.210 nan 0.000 0.445 281 S N 4.359 120.025 115.700 -0.056 0.000 2.702 281 S HA -0.076 4.400 4.470 0.010 0.000 0.314 281 S C 1.073 175.674 174.600 0.001 0.000 1.244 281 S CA -0.314 57.868 58.200 -0.030 0.000 1.058 281 S CB 0.158 63.375 63.200 0.027 0.000 0.783 281 S HN 0.529 nan 8.310 nan 0.000 0.503 282 L N 6.806 127.973 121.223 -0.094 0.000 1.997 282 L HA -0.093 4.253 4.340 0.010 0.000 0.216 282 L C 1.687 178.465 176.870 -0.154 0.000 1.074 282 L CA 2.235 56.958 54.840 -0.195 0.000 0.763 282 L CB -0.914 40.902 42.059 -0.404 0.000 0.890 282 L HN 0.836 nan 8.230 nan 0.000 0.434 283 F N -0.068 119.921 119.950 0.065 0.000 2.186 283 F HA -0.126 4.407 4.527 0.010 0.000 0.299 283 F C 2.582 178.403 175.800 0.034 0.000 1.090 283 F CA 1.474 59.496 58.000 0.037 0.000 1.307 283 F CB -0.708 38.290 39.000 -0.002 0.000 1.019 283 F HN 0.302 nan 8.300 nan 0.000 0.489 284 E N 0.114 120.432 120.200 0.196 0.000 2.077 284 E HA -0.275 4.081 4.350 0.010 0.000 0.193 284 E C 2.223 178.890 176.600 0.111 0.000 0.989 284 E CA 1.381 57.854 56.400 0.121 0.000 0.800 284 E CB -0.420 29.337 29.700 0.095 0.000 0.746 284 E HN 0.384 nan 8.360 nan 0.000 0.452 285 F N 0.759 120.709 119.950 -0.001 0.000 2.075 285 F HA -0.212 4.321 4.527 0.010 0.000 0.297 285 F C 2.081 177.891 175.800 0.017 0.000 1.113 285 F CA 1.496 59.494 58.000 -0.003 0.000 1.218 285 F CB -0.386 38.600 39.000 -0.023 0.000 0.984 285 F HN -0.107 nan 8.300 nan 0.000 0.472 286 V N 1.203 121.243 119.914 0.210 0.000 2.332 286 V HA -0.360 3.766 4.120 0.010 0.000 0.248 286 V C 2.307 178.367 176.094 -0.058 0.000 1.055 286 V CA 2.308 64.655 62.300 0.078 0.000 1.038 286 V CB -0.845 30.991 31.823 0.021 0.000 0.651 286 V HN 0.445 nan 8.190 nan 0.000 0.450 287 N N -0.015 118.670 118.700 -0.024 0.000 2.120 287 N HA -0.197 4.549 4.740 0.010 0.000 0.188 287 N C 1.932 177.435 175.510 -0.013 0.000 1.024 287 N CA 1.529 54.566 53.050 -0.021 0.000 0.852 287 N CB -0.134 38.354 38.487 0.001 0.000 1.003 287 N HN 0.349 nan 8.380 nan 0.000 0.424 288 K N 1.267 121.615 120.400 -0.086 0.000 2.062 288 K HA 0.047 4.373 4.320 0.010 0.000 0.205 288 K C 1.879 178.374 176.600 -0.175 0.000 1.051 288 K CA 0.671 56.888 56.287 -0.117 0.000 0.941 288 K CB -0.427 31.991 32.500 -0.136 0.000 0.719 288 K HN -0.117 nan 8.250 nan 0.000 0.440 289 V N 0.547 120.282 119.914 -0.299 0.000 2.358 289 V HA -0.222 3.904 4.120 0.010 0.000 0.246 289 V C 1.987 178.029 176.094 -0.086 0.000 1.047 289 V CA 1.861 63.984 62.300 -0.294 0.000 1.035 289 V CB -0.674 30.879 31.823 -0.450 0.000 0.658 289 V HN 0.317 nan 8.190 nan 0.000 0.452 290 Y N 1.033 121.259 120.300 -0.122 0.000 2.081 290 Y HA -0.338 4.219 4.550 0.010 0.000 0.280 290 Y C 2.987 178.864 175.900 -0.039 0.000 1.163 290 Y CA 2.211 60.278 58.100 -0.056 0.000 1.135 290 Y CB -0.523 37.881 38.460 -0.093 0.000 0.970 290 Y HN 0.243 nan 8.280 nan 0.000 0.498 291 S N 0.074 115.818 115.700 0.074 0.000 2.370 291 S HA -0.232 4.244 4.470 0.010 0.000 0.226 291 S C 1.875 176.439 174.600 -0.060 0.000 1.033 291 S CA 1.731 59.934 58.200 0.004 0.000 1.011 291 S CB -0.519 62.696 63.200 0.025 0.000 0.852 291 S HN 0.629 nan 8.310 nan 0.000 0.457 292 N N 1.447 120.085 118.700 -0.104 0.000 2.061 292 N HA -0.058 4.689 4.740 0.010 0.000 0.193 292 N C 1.957 177.481 175.510 0.023 0.000 1.030 292 N CA 1.756 54.725 53.050 -0.134 0.000 0.856 292 N CB -0.977 37.264 38.487 -0.409 0.000 1.023 292 N HN 0.391 nan 8.380 nan 0.000 0.424 293 S N 0.497 116.226 115.700 0.049 0.000 2.406 293 S HA 0.077 4.553 4.470 0.010 0.000 0.228 293 S C 1.939 176.601 174.600 0.103 0.000 1.020 293 S CA 0.576 58.926 58.200 0.251 0.000 0.965 293 S CB 0.006 63.377 63.200 0.286 0.000 0.798 293 S HN 0.225 nan 8.310 nan 0.000 0.488 294 M N 2.170 121.716 119.600 -0.089 0.000 2.067 294 M HA -0.046 4.440 4.480 0.010 0.000 0.260 294 M C 1.618 177.924 176.300 0.010 0.000 1.069 294 M CA 1.339 56.595 55.300 -0.073 0.000 1.117 294 M CB -1.575 30.897 32.600 -0.214 0.000 1.334 294 M HN 0.227 nan 8.290 nan 0.000 0.407 295 N N 0.171 118.860 118.700 -0.018 0.000 2.309 295 N HA -0.141 4.605 4.740 0.010 0.000 0.182 295 N C 1.581 177.050 175.510 -0.068 0.000 1.018 295 N CA 1.072 54.110 53.050 -0.021 0.000 0.876 295 N CB -0.393 38.084 38.487 -0.016 0.000 0.972 295 N HN 0.284 nan 8.380 nan 0.000 0.434 296 M N -0.634 118.894 119.600 -0.120 0.000 2.098 296 M HA -0.041 4.445 4.480 0.010 0.000 0.262 296 M C 0.903 176.895 176.300 -0.515 0.000 1.072 296 M CA 1.656 56.738 55.300 -0.364 0.000 1.133 296 M CB -0.205 32.070 32.600 -0.541 0.000 1.344 296 M HN 0.039 nan 8.290 nan 0.000 0.414 297 Y N -2.172 118.002 120.300 -0.209 0.000 2.444 297 Y HA 0.325 4.881 4.550 0.010 0.000 0.252 297 Y C 0.140 175.529 175.900 -0.851 0.000 1.091 297 Y CA -0.099 57.670 58.100 -0.552 0.000 1.276 297 Y CB 0.353 38.379 38.460 -0.724 0.000 1.170 297 Y HN 0.081 nan 8.280 nan 0.000 0.517 298 F N 1.542 121.500 119.950 0.013 0.000 2.623 298 F HA 0.392 4.925 4.527 0.010 0.000 0.361 298 F C -2.506 173.280 175.800 -0.024 0.000 1.469 298 F CA -2.289 55.701 58.000 -0.017 0.000 1.126 298 F CB 0.211 39.143 39.000 -0.112 0.000 1.221 298 F HN -0.185 nan 8.300 nan 0.000 0.536 299 P HA 0.225 nan 4.420 nan 0.000 0.274 299 P C 0.131 177.470 177.300 0.064 0.000 1.237 299 P CA 0.011 63.142 63.100 0.052 0.000 0.793 299 P CB 1.497 33.207 31.700 0.016 0.000 0.977 300 T N 0.000 114.583 114.554 0.049 0.000 3.816 300 T HA 0.000 4.356 4.350 0.010 0.000 0.228 300 T CA 0.000 62.126 62.100 0.043 0.000 1.349 300 T CB 0.000 68.893 68.868 0.042 0.000 0.612 300 T HN 0.000 nan 8.240 nan 0.000 0.658