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 3g82_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.293 177.584 -0.486 0.000 1.274 39 A CA 0.000 51.858 52.037 -0.299 0.000 0.836 39 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 40 T N 3.315 117.492 114.554 -0.628 0.000 2.928 40 T HA 0.639 4.990 4.350 0.002 0.000 0.296 40 T C -1.352 172.942 174.700 -0.676 0.000 1.000 40 T CA -0.341 61.422 62.100 -0.562 0.000 0.989 40 T CB 0.725 69.473 68.868 -0.200 0.000 1.005 40 T HN 0.587 nan 8.240 nan 0.000 0.442 41 H N 2.891 121.847 119.070 -0.191 0.000 2.762 41 H HA 0.342 4.899 4.556 0.002 0.000 0.310 41 H C -0.074 175.277 175.328 0.038 0.000 1.004 41 H CA -0.637 55.372 56.048 -0.065 0.000 1.267 41 H CB 1.069 30.787 29.762 -0.075 0.000 1.437 41 H HN 0.294 nan 8.280 nan 0.000 0.498 42 R N 2.893 123.486 120.500 0.155 0.000 2.296 42 R HA 0.300 4.641 4.340 0.002 0.000 0.323 42 R C -0.165 176.224 176.300 0.149 0.000 1.067 42 R CA -0.190 55.991 56.100 0.134 0.000 0.946 42 R CB 0.637 31.092 30.300 0.259 0.000 0.991 42 R HN 0.389 nan 8.270 nan 0.000 0.448 43 L N 4.199 125.450 121.223 0.048 0.000 2.317 43 L HA 0.489 4.830 4.340 0.002 0.000 0.281 43 L C -0.885 176.029 176.870 0.074 0.000 1.024 43 L CA -1.082 53.812 54.840 0.090 0.000 0.810 43 L CB 1.555 43.684 42.059 0.116 0.000 1.240 43 L HN 0.363 nan 8.230 nan 0.000 0.427 44 L N 3.957 125.244 121.223 0.106 0.000 2.356 44 L HA 0.535 4.877 4.340 0.002 0.000 0.277 44 L C -1.098 175.743 176.870 -0.047 0.000 0.996 44 L CA -0.143 54.751 54.840 0.090 0.000 0.822 44 L CB 1.685 43.803 42.059 0.098 0.000 1.256 44 L HN 0.398 nan 8.230 nan 0.000 0.413 45 L N 6.206 127.363 121.223 -0.112 0.000 2.265 45 L HA 0.534 4.875 4.340 0.002 0.000 0.288 45 L C -0.628 176.026 176.870 -0.361 0.000 1.058 45 L CA 0.064 54.775 54.840 -0.215 0.000 0.809 45 L CB 0.911 42.847 42.059 -0.205 0.000 1.179 45 L HN 0.533 nan 8.230 nan 0.000 0.429 46 L N 2.873 123.836 121.223 -0.434 0.000 2.333 46 L HA 1.011 5.353 4.340 0.002 0.000 0.263 46 L C 0.182 176.503 176.870 -0.915 0.000 1.014 46 L CA -0.763 53.648 54.840 -0.715 0.000 0.820 46 L CB 2.198 43.873 42.059 -0.640 0.000 1.352 46 L HN 0.699 nan 8.230 nan 0.000 0.421 47 G N 0.146 108.493 108.800 -0.755 0.000 2.353 47 G HA2 0.433 4.395 3.960 0.002 0.000 0.308 47 G HA3 0.433 4.395 3.960 0.002 0.000 0.308 47 G C -1.355 173.538 174.900 -0.012 0.000 1.418 47 G CA -0.191 44.508 45.100 -0.669 0.000 0.966 47 G HN 0.830 nan 8.290 nan 0.000 0.638 48 A N -0.575 122.296 122.820 0.086 0.000 2.256 48 A HA 0.806 5.127 4.320 0.002 0.000 0.276 48 A C 1.354 179.004 177.584 0.111 0.000 1.259 48 A CA 0.677 52.809 52.037 0.160 0.000 0.813 48 A CB -0.306 18.803 19.000 0.182 0.000 1.200 48 A HN 2.346 nan 8.150 nan 0.000 0.506 49 G N -1.927 106.935 108.800 0.104 0.000 2.365 49 G HA2 0.423 4.384 3.960 0.002 0.000 0.249 49 G HA3 0.423 4.384 3.960 0.002 0.000 0.249 49 G C 0.172 175.105 174.900 0.054 0.000 1.288 49 G CA 0.672 45.818 45.100 0.077 0.000 0.887 49 G HN 0.915 nan 8.290 nan 0.000 0.524 50 E N 0.001 120.224 120.200 0.038 0.000 3.799 50 E HA -0.336 4.015 4.350 0.002 0.000 0.320 50 E C 2.104 178.709 176.600 0.009 0.000 0.760 50 E CA 1.128 57.540 56.400 0.020 0.000 1.153 50 E CB -1.349 28.363 29.700 0.021 0.000 1.589 50 E HN 0.704 nan 8.360 nan 0.000 0.448 51 S N -0.615 115.091 115.700 0.011 0.000 2.402 51 S HA -0.108 4.363 4.470 0.002 0.000 0.233 51 S C 1.655 176.241 174.600 -0.023 0.000 1.030 51 S CA 1.153 59.352 58.200 -0.001 0.000 1.003 51 S CB -0.051 63.138 63.200 -0.019 0.000 0.813 51 S HN 1.158 nan 8.310 nan 0.000 0.477 52 G N 0.763 109.539 108.800 -0.040 0.000 2.337 52 G HA2 -0.137 3.824 3.960 0.002 0.000 0.134 52 G HA3 -0.137 3.824 3.960 0.002 0.000 0.134 52 G C 0.370 175.211 174.900 -0.098 0.000 1.052 52 G CA 0.114 45.179 45.100 -0.058 0.000 0.737 52 G HN 0.474 nan 8.290 nan 0.000 0.485 53 K N 0.164 120.501 120.400 -0.105 0.000 2.005 53 K HA 0.073 4.394 4.320 0.002 0.000 0.206 53 K C 2.579 179.095 176.600 -0.139 0.000 1.044 53 K CA 1.369 57.569 56.287 -0.146 0.000 0.942 53 K CB -0.251 32.171 32.500 -0.130 0.000 0.727 53 K HN 0.208 nan 8.250 nan 0.000 0.439 54 S N 0.917 116.554 115.700 -0.105 0.000 2.400 54 S HA -0.137 4.334 4.470 0.002 0.000 0.232 54 S C 1.924 176.446 174.600 -0.130 0.000 1.025 54 S CA 1.723 59.854 58.200 -0.115 0.000 0.993 54 S CB -0.435 62.702 63.200 -0.105 0.000 0.808 54 S HN 0.355 nan 8.310 nan 0.000 0.478 55 T N 2.186 116.669 114.554 -0.118 0.000 2.759 55 T HA 0.007 4.358 4.350 0.002 0.000 0.269 55 T C 1.685 176.294 174.700 -0.152 0.000 1.042 55 T CA 1.015 63.042 62.100 -0.121 0.000 1.140 55 T CB -0.305 68.503 68.868 -0.101 0.000 0.864 55 T HN 0.347 nan 8.240 nan 0.000 0.455 56 I N 0.814 121.276 120.570 -0.180 0.000 2.353 56 I HA -0.126 4.045 4.170 0.002 0.000 0.248 56 I C 2.396 178.343 176.117 -0.284 0.000 1.119 56 I CA 0.761 61.918 61.300 -0.238 0.000 1.417 56 I CB -0.250 37.566 38.000 -0.307 0.000 1.078 56 I HN 0.099 nan 8.210 nan 0.000 0.421 57 V N 0.851 120.619 119.914 -0.243 0.000 2.343 57 V HA -0.299 3.822 4.120 0.002 0.000 0.247 57 V C 2.351 178.298 176.094 -0.245 0.000 1.051 57 V CA 1.786 63.943 62.300 -0.238 0.000 1.036 57 V CB -0.858 30.872 31.823 -0.155 0.000 0.654 57 V HN 0.391 nan 8.190 nan 0.000 0.451 58 K N -0.183 120.096 120.400 -0.201 0.000 2.032 58 K HA -0.180 4.141 4.320 0.002 0.000 0.209 58 K C 2.055 178.521 176.600 -0.223 0.000 1.048 58 K CA 1.253 57.430 56.287 -0.183 0.000 0.927 58 K CB -0.278 32.136 32.500 -0.144 0.000 0.712 58 K HN 0.384 nan 8.250 nan 0.000 0.441 59 Q N -0.158 119.498 119.800 -0.241 0.000 2.591 59 Q HA -0.046 4.295 4.340 0.002 0.000 0.219 59 Q C 1.402 177.173 176.000 -0.383 0.000 0.981 59 Q CA 0.787 56.432 55.803 -0.264 0.000 0.945 59 Q CB 0.206 28.811 28.738 -0.222 0.000 0.985 59 Q HN 0.409 nan 8.270 nan 0.000 0.542 60 M N -1.660 117.665 119.600 -0.458 0.000 2.740 60 M HA 0.082 4.563 4.480 0.002 0.000 0.253 60 M C 1.731 177.758 176.300 -0.454 0.000 1.341 60 M CA 0.538 55.447 55.300 -0.651 0.000 1.176 60 M CB -0.129 31.812 32.600 -1.098 0.000 1.310 60 M HN 0.136 nan 8.290 nan 0.000 0.531 61 R N 0.698 121.013 120.500 -0.308 0.000 2.081 61 R HA -0.037 4.304 4.340 0.002 0.000 0.235 61 R C 2.101 178.296 176.300 -0.174 0.000 1.131 61 R CA 1.129 57.119 56.100 -0.183 0.000 0.960 61 R CB -0.337 29.885 30.300 -0.131 0.000 0.856 61 R HN 0.237 nan 8.270 nan 0.000 0.436 62 I N 1.285 121.737 120.570 -0.198 0.000 2.118 62 I HA -0.280 3.891 4.170 0.002 0.000 0.241 62 I C 2.438 178.415 176.117 -0.233 0.000 1.070 62 I CA 1.639 62.830 61.300 -0.183 0.000 1.327 62 I CB -0.937 36.956 38.000 -0.178 0.000 1.034 62 I HN 0.197 nan 8.210 nan 0.000 0.405 63 L N -0.624 120.382 121.223 -0.362 0.000 2.084 63 L HA -0.116 4.225 4.340 0.002 0.000 0.202 63 L C 1.925 178.421 176.870 -0.622 0.000 1.074 63 L CA 1.105 55.595 54.840 -0.584 0.000 0.757 63 L CB -0.336 41.202 42.059 -0.868 0.000 0.918 63 L HN 0.352 nan 8.230 nan 0.000 0.444 64 H N -2.058 116.928 119.070 -0.140 0.000 2.785 64 H HA 0.392 4.949 4.556 0.001 0.000 0.268 64 H C -0.170 175.168 175.328 0.017 0.000 1.153 64 H CA 0.054 56.086 56.048 -0.026 0.000 1.111 64 H CB 0.780 30.575 29.762 0.055 0.000 1.633 64 H HN 0.030 nan 8.280 nan 0.000 0.576 87 E N 1.002 121.189 120.200 -0.021 0.000 2.479 87 E HA 0.135 4.486 4.350 0.002 0.000 0.193 87 E C 1.787 178.373 176.600 -0.024 0.000 1.049 87 E CA 0.234 56.623 56.400 -0.018 0.000 0.870 87 E CB 0.454 30.146 29.700 -0.014 0.000 0.944 87 E HN 0.499 nan 8.360 nan 0.000 0.492 88 K N 0.610 120.989 120.400 -0.034 0.000 2.362 88 K HA 0.003 4.324 4.320 0.002 0.000 0.200 88 K C 1.913 178.487 176.600 -0.042 0.000 1.046 88 K CA 0.836 57.097 56.287 -0.043 0.000 0.952 88 K CB 0.053 32.517 32.500 -0.060 0.000 0.753 88 K HN -0.016 nan 8.250 nan 0.000 0.466 89 A N 0.625 123.424 122.820 -0.035 0.000 2.067 89 A HA -0.133 4.188 4.320 0.002 0.000 0.219 89 A C 2.188 179.765 177.584 -0.011 0.000 1.158 89 A CA 1.779 53.800 52.037 -0.027 0.000 0.661 89 A CB -0.595 18.392 19.000 -0.021 0.000 0.801 89 A HN 0.267 nan 8.150 nan 0.000 0.452 90 T N -1.368 113.181 114.554 -0.009 0.000 3.043 90 T HA 0.020 4.371 4.350 0.002 0.000 0.263 90 T C 1.718 176.417 174.700 -0.001 0.000 1.094 90 T CA 1.324 63.424 62.100 -0.001 0.000 1.127 90 T CB -0.215 68.654 68.868 0.001 0.000 0.905 90 T HN 0.512 nan 8.240 nan 0.000 0.490 91 K N 0.327 120.722 120.400 -0.007 0.000 2.379 91 K HA 0.143 4.464 4.320 0.002 0.000 0.194 91 K C 1.946 178.542 176.600 -0.006 0.000 1.031 91 K CA 0.157 56.439 56.287 -0.007 0.000 1.037 91 K CB 0.324 32.819 32.500 -0.008 0.000 0.824 91 K HN 0.202 nan 8.250 nan 0.000 0.516 92 V N 1.336 121.253 119.914 0.004 0.000 2.332 92 V HA -0.307 3.814 4.120 0.002 0.000 0.248 92 V C 2.412 178.489 176.094 -0.027 0.000 1.055 92 V CA 1.904 64.225 62.300 0.035 0.000 1.038 92 V CB -0.574 31.289 31.823 0.067 0.000 0.651 92 V HN 0.314 nan 8.190 nan 0.000 0.450 93 Q N 0.929 120.718 119.800 -0.019 0.000 2.062 93 Q HA -0.270 4.072 4.340 0.002 0.000 0.209 93 Q C 1.871 177.846 176.000 -0.041 0.000 0.996 93 Q CA 2.487 58.279 55.803 -0.018 0.000 0.859 93 Q CB -0.665 28.091 28.738 0.030 0.000 0.920 93 Q HN 0.635 nan 8.270 nan 0.000 0.415 94 D N -0.712 119.672 120.400 -0.027 0.000 2.218 94 D HA -0.093 4.548 4.640 0.002 0.000 0.204 94 D C 1.884 178.128 176.300 -0.093 0.000 0.976 94 D CA 1.011 54.994 54.000 -0.028 0.000 0.853 94 D CB -0.052 40.741 40.800 -0.011 0.000 0.939 94 D HN 0.393 nan 8.370 nan 0.000 0.481 95 I N 0.823 121.296 120.570 -0.161 0.000 2.286 95 I HA -0.202 3.969 4.170 0.002 0.000 0.245 95 I C 2.279 178.147 176.117 -0.414 0.000 1.104 95 I CA 0.930 62.010 61.300 -0.366 0.000 1.397 95 I CB -0.010 37.786 38.000 -0.340 0.000 1.072 95 I HN -0.136 nan 8.210 nan 0.000 0.417 96 K N 0.814 121.002 120.400 -0.354 0.000 2.063 96 K HA -0.180 4.141 4.320 0.002 0.000 0.208 96 K C 1.795 178.260 176.600 -0.225 0.000 1.048 96 K CA 1.863 57.861 56.287 -0.480 0.000 0.928 96 K CB -0.426 31.413 32.500 -1.103 0.000 0.713 96 K HN 0.410 nan 8.250 nan 0.000 0.442 97 N N 0.733 119.399 118.700 -0.056 0.000 2.069 97 N HA -0.155 4.586 4.740 0.002 0.000 0.191 97 N C 1.577 177.134 175.510 0.079 0.000 1.031 97 N CA 1.167 54.301 53.050 0.141 0.000 0.852 97 N CB -0.151 38.405 38.487 0.115 0.000 1.018 97 N HN 0.257 nan 8.380 nan 0.000 0.423 98 N N 0.872 119.565 118.700 -0.011 0.000 2.000 98 N HA -0.204 4.537 4.740 0.002 0.000 0.198 98 N C 1.805 177.352 175.510 0.062 0.000 1.057 98 N CA 0.999 54.061 53.050 0.021 0.000 0.858 98 N CB -0.317 38.151 38.487 -0.032 0.000 1.057 98 N HN 0.066 nan 8.380 nan 0.000 0.423 99 L N 2.228 123.450 121.223 -0.002 0.000 2.030 99 L HA -0.302 4.039 4.340 0.002 0.000 0.222 99 L C 2.324 179.304 176.870 0.183 0.000 1.082 99 L CA 1.858 56.741 54.840 0.072 0.000 0.785 99 L CB -0.476 41.612 42.059 0.048 0.000 0.895 99 L HN 0.164 nan 8.230 nan 0.000 0.439 100 K N -0.669 119.909 120.400 0.296 0.000 2.002 100 K HA -0.221 4.100 4.320 0.002 0.000 0.209 100 K C 2.035 178.737 176.600 0.171 0.000 1.048 100 K CA 2.063 58.569 56.287 0.365 0.000 0.930 100 K CB -0.190 32.488 32.500 0.296 0.000 0.714 100 K HN 0.509 nan 8.250 nan 0.000 0.438 101 E N -0.216 120.053 120.200 0.116 0.000 2.153 101 E HA -0.177 4.174 4.350 0.002 0.000 0.194 101 E C 1.848 178.503 176.600 0.091 0.000 0.988 101 E CA 0.855 57.303 56.400 0.079 0.000 0.811 101 E CB -0.017 29.725 29.700 0.072 0.000 0.746 101 E HN 0.378 nan 8.360 nan 0.000 0.466 102 A N 1.220 124.097 122.820 0.096 0.000 1.841 102 A HA -0.172 4.150 4.320 0.002 0.000 0.214 102 A C 2.176 179.801 177.584 0.067 0.000 1.195 102 A CA 1.075 53.158 52.037 0.077 0.000 0.611 102 A CB -0.536 18.487 19.000 0.038 0.000 0.835 102 A HN 0.219 nan 8.150 nan 0.000 0.443 103 I N 0.853 121.452 120.570 0.049 0.000 2.142 103 I HA -0.271 3.900 4.170 0.002 0.000 0.240 103 I C 2.575 178.743 176.117 0.085 0.000 1.078 103 I CA 2.377 63.715 61.300 0.063 0.000 1.343 103 I CB -0.472 37.559 38.000 0.051 0.000 1.046 103 I HN 0.652 nan 8.210 nan 0.000 0.405 104 E N -0.942 119.306 120.200 0.082 0.000 2.160 104 E HA -0.256 4.095 4.350 0.002 0.000 0.195 104 E C 1.927 178.546 176.600 0.031 0.000 0.991 104 E CA 1.929 58.357 56.400 0.047 0.000 0.810 104 E CB -0.895 28.816 29.700 0.017 0.000 0.742 104 E HN 0.453 nan 8.360 nan 0.000 0.466 105 T N 1.426 116.017 114.554 0.061 0.000 2.708 105 T HA -0.096 4.255 4.350 0.002 0.000 0.266 105 T C 1.921 176.626 174.700 0.008 0.000 1.037 105 T CA 1.676 63.819 62.100 0.073 0.000 1.146 105 T CB -0.222 68.743 68.868 0.163 0.000 0.865 105 T HN 0.198 nan 8.240 nan 0.000 0.435 106 I N 1.571 122.189 120.570 0.080 0.000 2.163 106 I HA -0.163 4.008 4.170 0.002 0.000 0.240 106 I C 2.686 178.766 176.117 -0.062 0.000 1.081 106 I CA 1.055 62.376 61.300 0.036 0.000 1.353 106 I CB -0.843 37.295 38.000 0.229 0.000 1.054 106 I HN 0.156 nan 8.210 nan 0.000 0.407 107 V N 0.178 120.096 119.914 0.006 0.000 2.332 107 V HA -0.251 3.870 4.120 0.002 0.000 0.248 107 V C 2.631 178.690 176.094 -0.058 0.000 1.055 107 V CA 1.774 64.070 62.300 -0.006 0.000 1.038 107 V CB -1.442 30.398 31.823 0.028 0.000 0.651 107 V HN 0.351 nan 8.190 nan 0.000 0.450 108 A N 0.875 123.651 122.820 -0.074 0.000 1.908 108 A HA 0.010 4.331 4.320 0.002 0.000 0.218 108 A C 2.517 180.010 177.584 -0.152 0.000 1.181 108 A CA 2.619 54.601 52.037 -0.091 0.000 0.627 108 A CB -1.216 17.741 19.000 -0.071 0.000 0.818 108 A HN 1.118 nan 8.150 nan 0.000 0.445 109 A N -0.718 121.928 122.820 -0.290 0.000 2.067 109 A HA -0.053 4.268 4.320 0.002 0.000 0.219 109 A C 2.170 179.594 177.584 -0.266 0.000 1.158 109 A CA 1.530 53.295 52.037 -0.454 0.000 0.661 109 A CB -0.577 17.657 19.000 -1.276 0.000 0.801 109 A HN 0.567 nan 8.150 nan 0.000 0.452 110 M N 0.383 119.878 119.600 -0.174 0.000 2.082 110 M HA -0.200 4.281 4.480 0.002 0.000 0.258 110 M C 2.445 178.710 176.300 -0.058 0.000 1.071 110 M CA 2.256 57.505 55.300 -0.086 0.000 1.103 110 M CB -0.685 31.886 32.600 -0.048 0.000 1.307 110 M HN 0.612 nan 8.290 nan 0.000 0.409 111 S N -0.824 114.842 115.700 -0.057 0.000 2.489 111 S HA -0.030 4.441 4.470 0.002 0.000 0.228 111 S C 0.861 175.441 174.600 -0.032 0.000 0.995 111 S CA 0.705 58.882 58.200 -0.038 0.000 0.934 111 S CB -0.753 62.425 63.200 -0.036 0.000 0.771 111 S HN 0.483 nan 8.310 nan 0.000 0.522 112 N N 0.854 119.527 118.700 -0.044 0.000 2.455 112 N HA 0.462 5.203 4.740 0.002 0.000 0.258 112 N C -0.912 174.593 175.510 -0.008 0.000 1.158 112 N CA -0.090 52.944 53.050 -0.026 0.000 0.893 112 N CB 0.216 38.684 38.487 -0.032 0.000 1.173 112 N HN 0.373 nan 8.380 nan 0.000 0.503 113 L N -0.337 120.886 121.223 -0.002 0.000 2.309 113 L HA 0.601 4.942 4.340 0.002 0.000 0.261 113 L C -0.604 176.279 176.870 0.022 0.000 1.021 113 L CA -1.169 53.684 54.840 0.023 0.000 0.823 113 L CB 2.297 44.375 42.059 0.032 0.000 1.366 113 L HN -0.178 nan 8.230 nan 0.000 0.423 114 V N 2.027 121.959 119.914 0.031 0.000 2.304 114 V HA 0.352 4.473 4.120 0.002 0.000 0.278 114 V C -1.854 174.256 176.094 0.027 0.000 1.018 114 V CA -1.089 61.225 62.300 0.024 0.000 0.814 114 V CB 0.753 32.590 31.823 0.022 0.000 1.021 114 V HN 0.630 nan 8.190 nan 0.000 0.440 115 P HA 0.493 nan 4.420 nan 0.000 0.278 115 P C -2.849 174.460 177.300 0.015 0.000 1.266 115 P CA -1.960 61.149 63.100 0.016 0.000 0.807 115 P CB 0.481 32.189 31.700 0.013 0.000 1.094 116 P HA 0.025 nan 4.420 nan 0.000 0.268 116 P C -0.415 176.888 177.300 0.004 0.000 1.205 116 P CA 0.082 63.182 63.100 0.001 0.000 0.771 116 P CB 0.389 32.085 31.700 -0.007 0.000 0.858 117 V N 3.572 123.489 119.914 0.004 0.000 2.406 117 V HA 0.167 4.288 4.120 0.002 0.000 0.272 117 V C 0.882 176.977 176.094 0.001 0.000 1.043 117 V CA -0.216 62.091 62.300 0.012 0.000 0.915 117 V CB 0.374 32.214 31.823 0.029 0.000 0.988 117 V HN 0.497 nan 8.190 nan 0.000 0.466 118 E N 3.620 123.820 120.200 0.000 0.000 2.277 118 E HA 0.466 4.817 4.350 0.002 0.000 0.274 118 E C -0.698 175.898 176.600 -0.008 0.000 1.022 118 E CA -0.710 55.685 56.400 -0.009 0.000 0.853 118 E CB 1.858 31.551 29.700 -0.011 0.000 1.086 118 E HN 0.493 nan 8.360 nan 0.000 0.397 119 L N 1.607 122.820 121.223 -0.017 0.000 2.461 119 L HA 0.021 4.362 4.340 0.002 0.000 0.272 119 L C 1.335 178.195 176.870 -0.016 0.000 1.197 119 L CA 0.039 54.869 54.840 -0.017 0.000 0.836 119 L CB 0.482 42.523 42.059 -0.031 0.000 1.105 119 L HN 0.713 nan 8.230 nan 0.000 0.477 120 A N 2.816 125.628 122.820 -0.014 0.000 1.970 120 A HA -0.001 4.320 4.320 0.002 0.000 0.216 120 A C 0.686 178.262 177.584 -0.013 0.000 1.170 120 A CA 0.803 52.832 52.037 -0.014 0.000 0.645 120 A CB -0.202 18.787 19.000 -0.019 0.000 0.816 120 A HN 0.817 nan 8.150 nan 0.000 0.447 121 N N 0.012 118.705 118.700 -0.013 0.000 2.569 121 N HA 0.266 5.007 4.740 0.002 0.000 0.254 121 N C -2.648 172.853 175.510 -0.015 0.000 1.004 121 N CA -1.319 51.727 53.050 -0.006 0.000 0.904 121 N CB 1.504 39.993 38.487 0.004 0.000 1.165 121 N HN -0.063 nan 8.380 nan 0.000 0.513 122 P HA -0.147 nan 4.420 nan 0.000 0.222 122 P C 0.778 178.043 177.300 -0.058 0.000 1.142 122 P CA 1.280 64.350 63.100 -0.050 0.000 0.788 122 P CB 0.525 32.209 31.700 -0.026 0.000 0.767 123 E N -0.428 119.785 120.200 0.023 0.000 2.017 123 E HA -0.177 4.174 4.350 0.002 0.000 0.193 123 E C 1.803 178.452 176.600 0.082 0.000 0.997 123 E CA 1.095 57.568 56.400 0.121 0.000 0.804 123 E CB -0.984 28.786 29.700 0.117 0.000 0.757 123 E HN 0.229 nan 8.360 nan 0.000 0.448 124 N N 0.788 119.503 118.700 0.025 0.000 2.405 124 N HA -0.233 4.508 4.740 0.002 0.000 0.189 124 N C 1.661 177.132 175.510 -0.065 0.000 1.021 124 N CA 1.087 54.147 53.050 0.017 0.000 0.891 124 N CB -0.211 38.283 38.487 0.012 0.000 0.955 124 N HN 0.161 nan 8.380 nan 0.000 0.443 125 Q N 0.661 120.316 119.800 -0.242 0.000 2.156 125 Q HA -0.163 4.178 4.340 0.002 0.000 0.211 125 Q C 1.396 177.177 176.000 -0.364 0.000 0.995 125 Q CA 1.780 57.340 55.803 -0.405 0.000 0.877 125 Q CB -0.537 27.795 28.738 -0.677 0.000 0.920 125 Q HN 0.461 nan 8.270 nan 0.000 0.416 126 F N -0.705 119.238 119.950 -0.012 0.000 2.367 126 F HA 0.093 4.621 4.527 0.002 0.000 0.298 126 F C 2.153 177.934 175.800 -0.031 0.000 1.094 126 F CA 0.851 58.839 58.000 -0.021 0.000 1.409 126 F CB -0.223 38.754 39.000 -0.038 0.000 1.064 126 F HN 0.023 nan 8.300 nan 0.000 0.528 127 R N 0.171 120.730 120.500 0.098 0.000 2.115 127 R HA -0.046 4.295 4.340 0.002 0.000 0.226 127 R C 2.107 178.480 176.300 0.122 0.000 1.100 127 R CA 1.074 57.195 56.100 0.034 0.000 0.980 127 R CB -0.673 29.648 30.300 0.034 0.000 0.875 127 R HN 0.181 nan 8.270 nan 0.000 0.445 128 V N 1.535 121.485 119.914 0.060 0.000 2.358 128 V HA -0.223 3.898 4.120 0.002 0.000 0.246 128 V C 1.399 177.519 176.094 0.044 0.000 1.047 128 V CA 1.943 64.268 62.300 0.041 0.000 1.035 128 V CB -0.438 31.375 31.823 -0.017 0.000 0.658 128 V HN 0.209 nan 8.190 nan 0.000 0.452 129 D N -0.981 119.445 120.400 0.044 0.000 2.117 129 D HA -0.195 4.446 4.640 0.002 0.000 0.197 129 D C 1.870 178.220 176.300 0.083 0.000 0.987 129 D CA 1.529 55.562 54.000 0.055 0.000 0.829 129 D CB -0.341 40.510 40.800 0.084 0.000 0.961 129 D HN 0.580 nan 8.370 nan 0.000 0.460 130 Y N 1.234 121.540 120.300 0.009 0.000 2.070 130 Y HA -0.196 4.355 4.550 0.002 0.000 0.279 130 Y C 2.122 178.050 175.900 0.047 0.000 1.134 130 Y CA 1.372 59.486 58.100 0.023 0.000 1.113 130 Y CB -0.295 38.146 38.460 -0.032 0.000 0.981 130 Y HN -0.133 nan 8.280 nan 0.000 0.487 131 I N 0.257 120.927 120.570 0.167 0.000 2.423 131 I HA -0.296 3.876 4.170 0.002 0.000 0.254 131 I C 2.358 178.436 176.117 -0.065 0.000 1.151 131 I CA 1.393 62.740 61.300 0.077 0.000 1.421 131 I CB -1.217 36.891 38.000 0.179 0.000 1.079 131 I HN 0.413 nan 8.210 nan 0.000 0.431 132 L N 0.489 121.680 121.223 -0.054 0.000 2.007 132 L HA -0.184 4.157 4.340 0.002 0.000 0.205 132 L C 2.697 179.493 176.870 -0.124 0.000 1.073 132 L CA 1.647 56.442 54.840 -0.074 0.000 0.744 132 L CB -0.482 41.551 42.059 -0.043 0.000 0.898 132 L HN 0.258 nan 8.230 nan 0.000 0.435 133 S N -0.596 115.025 115.700 -0.131 0.000 2.465 133 S HA -0.136 4.336 4.470 0.002 0.000 0.241 133 S C 1.480 175.954 174.600 -0.210 0.000 1.000 133 S CA 1.143 59.259 58.200 -0.141 0.000 0.964 133 S CB -0.860 62.276 63.200 -0.106 0.000 0.763 133 S HN 0.379 nan 8.310 nan 0.000 0.512 134 V N -2.464 117.256 119.914 -0.323 0.000 3.621 134 V HA 0.395 4.516 4.120 0.002 0.000 0.285 134 V C 1.801 177.624 176.094 -0.450 0.000 1.346 134 V CA 0.367 62.411 62.300 -0.428 0.000 1.104 134 V CB -0.598 30.836 31.823 -0.648 0.000 0.913 134 V HN 0.411 nan 8.190 nan 0.000 0.432 135 M N 1.380 120.804 119.600 -0.293 0.000 2.117 135 M HA -0.113 4.368 4.480 0.002 0.000 0.262 135 M C 1.883 178.052 176.300 -0.218 0.000 1.065 135 M CA 2.156 57.315 55.300 -0.235 0.000 1.114 135 M CB -0.112 32.405 32.600 -0.139 0.000 1.361 135 M HN 0.455 nan 8.290 nan 0.000 0.408 136 N N -0.108 118.485 118.700 -0.178 0.000 2.415 136 N HA 0.045 4.786 4.740 0.002 0.000 0.176 136 N C -0.024 175.402 175.510 -0.140 0.000 1.042 136 N CA 0.253 53.225 53.050 -0.131 0.000 0.902 136 N CB -0.150 38.283 38.487 -0.089 0.000 0.986 136 N HN 0.165 nan 8.380 nan 0.000 0.447 137 V N 4.156 123.960 119.914 -0.183 0.000 2.717 137 V HA -0.112 4.009 4.120 0.002 0.000 0.302 137 V C -1.067 174.967 176.094 -0.099 0.000 1.097 137 V CA -0.327 61.896 62.300 -0.129 0.000 1.262 137 V CB -0.172 31.583 31.823 -0.113 0.000 0.846 137 V HN 0.153 nan 8.190 nan 0.000 0.485 138 P HA -0.035 nan 4.420 nan 0.000 0.197 138 P C 0.313 177.601 177.300 -0.020 0.000 1.076 138 P CA 0.483 63.562 63.100 -0.034 0.000 0.876 138 P CB 0.076 31.763 31.700 -0.022 0.000 0.705 139 D N -0.578 119.815 120.400 -0.013 0.000 2.600 139 D HA 0.125 4.766 4.640 0.002 0.000 0.226 139 D C -0.521 175.750 176.300 -0.048 0.000 1.119 139 D CA -0.171 53.819 54.000 -0.016 0.000 1.051 139 D CB -1.436 39.356 40.800 -0.013 0.000 1.106 139 D HN -0.071 nan 8.370 nan 0.000 0.491 140 F N 1.716 121.481 119.950 -0.308 0.000 2.538 140 F HA 0.078 4.606 4.527 0.002 0.000 0.371 140 F C 1.056 176.500 175.800 -0.594 0.000 1.087 140 F CA -0.795 56.884 58.000 -0.536 0.000 1.250 140 F CB 0.834 39.334 39.000 -0.832 0.000 1.110 140 F HN 0.194 nan 8.300 nan 0.000 0.570 141 D N 3.715 123.533 120.400 -0.971 0.000 2.368 141 D HA 0.042 4.683 4.640 0.002 0.000 0.218 141 D C -0.013 175.998 176.300 -0.482 0.000 1.112 141 D CA -0.131 53.553 54.000 -0.527 0.000 0.834 141 D CB -0.988 39.626 40.800 -0.310 0.000 0.953 141 D HN 0.362 nan 8.370 nan 0.000 0.505 142 F N -0.070 119.267 119.950 -1.022 0.000 2.635 142 F HA -0.184 4.344 4.527 0.002 0.000 0.228 142 F C -1.811 173.836 175.800 -0.256 0.000 1.029 142 F CA -0.375 57.204 58.000 -0.702 0.000 0.907 142 F CB -1.856 36.955 39.000 -0.315 0.000 0.893 142 F HN 0.124 nan 8.300 nan 0.000 0.845 143 P HA 0.099 nan 4.420 nan 0.000 0.274 143 P C -1.987 175.454 177.300 0.235 0.000 1.246 143 P CA -1.351 61.787 63.100 0.063 0.000 0.795 143 P CB 0.721 32.428 31.700 0.011 0.000 1.006 144 P HA -0.158 nan 4.420 nan 0.000 0.220 144 P C 1.134 178.488 177.300 0.091 0.000 1.148 144 P CA 1.483 64.734 63.100 0.252 0.000 0.803 144 P CB -0.050 31.717 31.700 0.112 0.000 0.782 145 E N -0.850 119.331 120.200 -0.032 0.000 2.058 145 E HA -0.216 4.135 4.350 0.002 0.000 0.194 145 E C 1.737 178.025 176.600 -0.521 0.000 0.997 145 E CA 1.034 57.215 56.400 -0.364 0.000 0.801 145 E CB -1.350 28.217 29.700 -0.222 0.000 0.746 145 E HN 0.216 nan 8.360 nan 0.000 0.450 146 F N 0.838 120.678 119.950 -0.182 0.000 2.063 146 F HA -0.337 4.191 4.527 0.002 0.000 0.298 146 F C 1.858 177.610 175.800 -0.081 0.000 1.109 146 F CA 1.667 59.676 58.000 0.014 0.000 1.212 146 F CB -0.639 38.428 39.000 0.112 0.000 0.973 146 F HN 0.016 nan 8.300 nan 0.000 0.480 147 Y N 0.661 120.857 120.300 -0.173 0.000 2.274 147 Y HA -0.156 4.395 4.550 0.002 0.000 0.290 147 Y C 2.522 178.264 175.900 -0.264 0.000 1.145 147 Y CA 1.682 59.609 58.100 -0.288 0.000 1.203 147 Y CB -0.954 37.460 38.460 -0.076 0.000 0.984 147 Y HN 0.241 nan 8.280 nan 0.000 0.533 148 E N -0.806 119.310 120.200 -0.139 0.000 2.015 148 E HA -0.197 4.154 4.350 0.002 0.000 0.191 148 E C 2.060 178.579 176.600 -0.136 0.000 0.991 148 E CA 1.344 57.642 56.400 -0.170 0.000 0.802 148 E CB -0.204 29.339 29.700 -0.261 0.000 0.759 148 E HN 0.564 nan 8.360 nan 0.000 0.447 149 H N 0.336 119.340 119.070 -0.111 0.000 2.319 149 H HA -0.080 4.478 4.556 0.002 0.000 0.299 149 H C 2.125 177.413 175.328 -0.067 0.000 1.092 149 H CA 1.314 57.304 56.048 -0.096 0.000 1.302 149 H CB -0.846 28.814 29.762 -0.171 0.000 1.373 149 H HN 0.221 nan 8.280 nan 0.000 0.497 150 A N 1.636 124.404 122.820 -0.088 0.000 1.873 150 A HA -0.254 4.067 4.320 0.002 0.000 0.218 150 A C 2.444 180.024 177.584 -0.006 0.000 1.193 150 A CA 2.177 54.117 52.037 -0.162 0.000 0.629 150 A CB -0.543 18.107 19.000 -0.584 0.000 0.826 150 A HN 0.378 nan 8.150 nan 0.000 0.447 151 K N -0.677 119.723 120.400 0.000 0.000 1.985 151 K HA -0.082 4.239 4.320 0.002 0.000 0.210 151 K C 2.297 178.967 176.600 0.118 0.000 1.047 151 K CA 1.218 57.560 56.287 0.091 0.000 0.932 151 K CB -0.414 32.119 32.500 0.055 0.000 0.716 151 K HN 0.359 nan 8.250 nan 0.000 0.439 152 A N 1.717 124.582 122.820 0.075 0.000 1.927 152 A HA -0.224 4.098 4.320 0.002 0.000 0.220 152 A C 2.200 179.833 177.584 0.082 0.000 1.185 152 A CA 1.664 53.743 52.037 0.070 0.000 0.639 152 A CB -0.793 18.254 19.000 0.078 0.000 0.820 152 A HN 0.384 nan 8.150 nan 0.000 0.451 153 L N -1.983 119.309 121.223 0.114 0.000 2.017 153 L HA -0.207 4.134 4.340 0.002 0.000 0.208 153 L C 2.605 179.586 176.870 0.185 0.000 1.073 153 L CA 1.705 56.623 54.840 0.129 0.000 0.745 153 L CB -0.400 41.741 42.059 0.136 0.000 0.894 153 L HN 0.821 nan 8.230 nan 0.000 0.432 154 W N 0.932 122.228 121.300 -0.007 0.000 2.374 154 W HA -0.181 4.481 4.660 0.002 0.000 0.288 154 W C 2.030 178.538 176.519 -0.017 0.000 1.218 154 W CA 0.886 58.220 57.345 -0.018 0.000 1.245 154 W CB 0.181 29.619 29.460 -0.038 0.000 1.126 154 W HN 0.213 nan 8.180 nan 0.000 0.545 155 E N 0.358 120.530 120.200 -0.046 0.000 2.274 155 E HA -0.142 4.209 4.350 0.002 0.000 0.194 155 E C 0.698 177.207 176.600 -0.151 0.000 0.996 155 E CA 0.784 57.091 56.400 -0.155 0.000 0.840 155 E CB -0.690 28.982 29.700 -0.048 0.000 0.772 155 E HN 0.325 nan 8.360 nan 0.000 0.491 156 D N 1.267 121.618 120.400 -0.082 0.000 2.443 156 D HA -0.083 4.558 4.640 0.002 0.000 0.239 156 D C 0.859 177.095 176.300 -0.106 0.000 1.136 156 D CA 0.290 54.253 54.000 -0.061 0.000 0.879 156 D CB 1.320 42.116 40.800 -0.007 0.000 1.195 156 D HN 0.011 nan 8.370 nan 0.000 0.443 157 E N 2.149 122.301 120.200 -0.080 0.000 2.051 157 E HA -0.070 4.281 4.350 0.002 0.000 0.189 157 E C 1.927 178.504 176.600 -0.039 0.000 0.979 157 E CA 0.959 57.311 56.400 -0.080 0.000 0.803 157 E CB -0.342 29.324 29.700 -0.056 0.000 0.761 157 E HN 0.715 nan 8.360 nan 0.000 0.451 158 G N 0.652 109.443 108.800 -0.014 0.000 2.469 158 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 158 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 158 G C 1.637 176.563 174.900 0.043 0.000 1.150 158 G CA 1.119 46.226 45.100 0.013 0.000 0.763 158 G HN 0.242 nan 8.290 nan 0.000 0.561 159 V N 0.588 120.530 119.914 0.047 0.000 2.392 159 V HA -0.200 3.922 4.120 0.002 0.000 0.249 159 V C 2.930 179.133 176.094 0.182 0.000 1.059 159 V CA 2.121 64.492 62.300 0.119 0.000 1.051 159 V CB -0.463 31.445 31.823 0.140 0.000 0.658 159 V HN 0.349 nan 8.190 nan 0.000 0.455 160 R N 0.146 120.670 120.500 0.039 0.000 2.073 160 R HA -0.021 4.320 4.340 0.002 0.000 0.229 160 R C 2.401 178.811 176.300 0.183 0.000 1.120 160 R CA 1.314 57.443 56.100 0.048 0.000 0.967 160 R CB -0.559 29.622 30.300 -0.199 0.000 0.862 160 R HN 0.511 nan 8.270 nan 0.000 0.436 161 A N 0.239 123.119 122.820 0.101 0.000 2.070 161 A HA -0.174 4.147 4.320 0.002 0.000 0.220 161 A C 2.224 179.887 177.584 0.132 0.000 1.159 161 A CA 1.196 53.290 52.037 0.096 0.000 0.656 161 A CB -0.657 18.375 19.000 0.054 0.000 0.800 161 A HN 0.497 nan 8.150 nan 0.000 0.453 162 C N -2.153 117.253 119.300 0.177 0.000 2.485 162 C HA 0.083 4.544 4.460 0.002 0.000 0.278 162 C C 2.342 177.546 174.990 0.356 0.000 1.356 162 C CA 0.868 60.016 59.018 0.217 0.000 1.747 162 C CB -1.233 26.605 27.740 0.163 0.000 2.001 162 C HN 0.747 nan 8.230 nan 0.000 0.501 163 Y N 1.612 122.074 120.300 0.270 0.000 2.314 163 Y HA 0.023 4.574 4.550 0.002 0.000 0.293 163 Y C 2.179 178.193 175.900 0.190 0.000 1.129 163 Y CA 1.649 59.931 58.100 0.303 0.000 1.201 163 Y CB -0.383 38.337 38.460 0.434 0.000 0.999 163 Y HN 0.247 nan 8.280 nan 0.000 0.541 164 E N 0.765 120.973 120.200 0.014 0.000 2.338 164 E HA -0.118 4.233 4.350 0.002 0.000 0.197 164 E C 1.024 177.564 176.600 -0.100 0.000 1.007 164 E CA 0.877 57.209 56.400 -0.114 0.000 0.849 164 E CB -0.115 29.597 29.700 0.021 0.000 0.774 164 E HN 0.538 nan 8.360 nan 0.000 0.506 165 R N 0.455 120.952 120.500 -0.004 0.000 2.696 165 R HA 0.108 4.449 4.340 0.002 0.000 0.355 165 R C 1.135 177.432 176.300 -0.005 0.000 1.138 165 R CA 0.059 56.175 56.100 0.027 0.000 1.059 165 R CB 0.386 30.752 30.300 0.110 0.000 1.380 165 R HN -0.008 nan 8.270 nan 0.000 0.578 166 S N 0.013 115.582 115.700 -0.218 0.000 2.650 166 S HA -0.078 4.393 4.470 0.002 0.000 0.219 166 S C 1.372 175.619 174.600 -0.588 0.000 0.960 166 S CA 0.156 57.948 58.200 -0.681 0.000 0.925 166 S CB -0.169 62.745 63.200 -0.476 0.000 0.775 166 S HN 0.385 nan 8.310 nan 0.000 0.525 167 N N 1.700 120.199 118.700 -0.335 0.000 2.446 167 N HA -0.048 4.693 4.740 0.002 0.000 0.179 167 N C 1.099 176.498 175.510 -0.184 0.000 1.054 167 N CA 0.761 53.655 53.050 -0.259 0.000 0.905 167 N CB -0.276 38.080 38.487 -0.220 0.000 0.973 167 N HN 0.568 nan 8.380 nan 0.000 0.448 168 E N -0.141 119.982 120.200 -0.128 0.000 2.042 168 E HA 0.004 4.355 4.350 0.002 0.000 0.189 168 E C 0.290 176.929 176.600 0.065 0.000 0.974 168 E CA 0.695 57.106 56.400 0.019 0.000 0.806 168 E CB -0.177 29.595 29.700 0.119 0.000 0.769 168 E HN 0.590 nan 8.360 nan 0.000 0.451 169 Y N -0.183 120.125 120.300 0.014 0.000 2.356 169 Y HA 0.348 4.899 4.550 0.002 0.000 0.341 169 Y C 0.206 176.116 175.900 0.017 0.000 1.343 169 Y CA -1.230 56.882 58.100 0.019 0.000 1.570 169 Y CB 0.341 38.818 38.460 0.028 0.000 1.558 169 Y HN -0.253 nan 8.280 nan 0.000 0.557 170 Q N 1.709 121.589 119.800 0.132 0.000 2.340 170 Q HA 0.432 4.773 4.340 0.002 0.000 0.259 170 Q C -1.693 174.342 176.000 0.057 0.000 0.964 170 Q CA -0.579 55.241 55.803 0.029 0.000 0.900 170 Q CB 1.884 30.662 28.738 0.067 0.000 1.228 170 Q HN 0.711 nan 8.270 nan 0.000 0.449 171 L N 3.795 124.985 121.223 -0.056 0.000 2.436 171 L HA 0.473 4.814 4.340 0.002 0.000 0.268 171 L C -0.610 176.272 176.870 0.019 0.000 0.974 171 L CA -0.759 54.091 54.840 0.017 0.000 0.826 171 L CB 1.549 43.595 42.059 -0.022 0.000 1.291 171 L HN 0.588 nan 8.230 nan 0.000 0.406 172 I N 0.366 120.973 120.570 0.060 0.000 2.752 172 I HA 0.170 4.342 4.170 0.002 0.000 0.287 172 I C 0.357 176.507 176.117 0.055 0.000 1.188 172 I CA 0.049 61.383 61.300 0.056 0.000 1.427 172 I CB 0.382 38.429 38.000 0.079 0.000 1.365 172 I HN 0.692 nan 8.210 nan 0.000 0.585 173 D N 2.977 123.396 120.400 0.033 0.000 2.182 173 D HA -0.182 4.459 4.640 0.002 0.000 0.201 173 D C 1.780 178.091 176.300 0.019 0.000 0.986 173 D CA 1.970 55.983 54.000 0.021 0.000 0.847 173 D CB -0.219 40.576 40.800 -0.009 0.000 0.942 173 D HN 0.873 nan 8.370 nan 0.000 0.467 174 C N -0.359 118.949 119.300 0.014 0.000 2.573 174 C HA 0.650 5.111 4.460 0.002 0.000 0.273 174 C C 2.402 177.398 174.990 0.011 0.000 1.346 174 C CA -0.636 58.349 59.018 -0.054 0.000 1.702 174 C CB -1.247 26.447 27.740 -0.077 0.000 1.751 174 C HN 0.206 nan 8.230 nan 0.000 0.583 175 A N 1.740 124.581 122.820 0.036 0.000 1.848 175 A HA -0.309 4.012 4.320 0.002 0.000 0.217 175 A C 2.301 179.728 177.584 -0.262 0.000 1.220 175 A CA 2.483 54.482 52.037 -0.063 0.000 0.645 175 A CB -1.299 17.696 19.000 -0.008 0.000 0.842 175 A HN 0.680 nan 8.150 nan 0.000 0.451 176 Q N -1.837 117.802 119.800 -0.269 0.000 2.082 176 Q HA -0.305 4.036 4.340 0.002 0.000 0.211 176 Q C 1.935 177.843 176.000 -0.153 0.000 1.002 176 Q CA 2.862 58.495 55.803 -0.283 0.000 0.868 176 Q CB -0.590 28.132 28.738 -0.027 0.000 0.931 176 Q HN 0.729 nan 8.270 nan 0.000 0.414 177 Y N -0.379 119.791 120.300 -0.217 0.000 2.081 177 Y HA -0.291 4.260 4.550 0.002 0.000 0.280 177 Y C 1.628 177.383 175.900 -0.242 0.000 1.163 177 Y CA 2.272 60.209 58.100 -0.271 0.000 1.135 177 Y CB -0.436 37.751 38.460 -0.456 0.000 0.970 177 Y HN 0.244 nan 8.280 nan 0.000 0.498 178 F N -0.486 119.438 119.950 -0.044 0.000 2.234 178 F HA -0.089 4.439 4.527 0.002 0.000 0.296 178 F C 2.151 177.805 175.800 -0.242 0.000 1.089 178 F CA 0.956 58.877 58.000 -0.132 0.000 1.343 178 F CB -0.952 38.042 39.000 -0.010 0.000 1.040 178 F HN 0.019 nan 8.300 nan 0.000 0.498 179 L N -0.346 120.751 121.223 -0.211 0.000 2.265 179 L HA -0.189 4.152 4.340 0.002 0.000 0.215 179 L C 1.424 178.142 176.870 -0.252 0.000 1.117 179 L CA 1.003 55.540 54.840 -0.505 0.000 0.782 179 L CB -0.548 40.636 42.059 -1.458 0.000 0.914 179 L HN 0.046 nan 8.230 nan 0.000 0.441 180 D N 0.319 120.649 120.400 -0.117 0.000 2.355 180 D HA -0.059 4.582 4.640 0.002 0.000 0.218 180 D C 1.307 177.581 176.300 -0.043 0.000 1.004 180 D CA 0.728 54.752 54.000 0.040 0.000 0.880 180 D CB 0.196 41.011 40.800 0.024 0.000 0.911 180 D HN 0.474 nan 8.370 nan 0.000 0.528 181 K N 0.486 120.827 120.400 -0.098 0.000 2.792 181 K HA 0.180 4.501 4.320 0.002 0.000 0.207 181 K C 1.120 177.663 176.600 -0.095 0.000 1.103 181 K CA -0.240 55.989 56.287 -0.096 0.000 1.048 181 K CB 0.453 32.870 32.500 -0.139 0.000 0.777 181 K HN -0.138 nan 8.250 nan 0.000 0.468 182 I N 2.076 122.610 120.570 -0.060 0.000 2.113 182 I HA -0.333 3.838 4.170 0.002 0.000 0.242 182 I C 1.309 177.338 176.117 -0.147 0.000 1.057 182 I CA 1.808 63.074 61.300 -0.056 0.000 1.314 182 I CB -0.538 37.467 38.000 0.010 0.000 1.022 182 I HN 0.383 nan 8.210 nan 0.000 0.408 183 D N 0.417 120.753 120.400 -0.108 0.000 2.263 183 D HA -0.099 4.542 4.640 0.002 0.000 0.208 183 D C 2.255 178.457 176.300 -0.162 0.000 0.971 183 D CA 0.905 54.829 54.000 -0.127 0.000 0.867 183 D CB 0.141 40.901 40.800 -0.067 0.000 0.929 183 D HN 0.243 nan 8.370 nan 0.000 0.492 184 V N 0.927 120.741 119.914 -0.167 0.000 2.379 184 V HA -0.108 4.013 4.120 0.002 0.000 0.243 184 V C 2.438 178.276 176.094 -0.425 0.000 1.035 184 V CA 0.707 62.916 62.300 -0.151 0.000 1.035 184 V CB -0.167 31.632 31.823 -0.041 0.000 0.673 184 V HN 0.115 nan 8.190 nan 0.000 0.457 185 I N 1.238 121.413 120.570 -0.659 0.000 2.493 185 I HA -0.219 3.952 4.170 0.002 0.000 0.254 185 I C 2.443 178.030 176.117 -0.883 0.000 1.160 185 I CA 1.542 62.135 61.300 -1.178 0.000 1.445 185 I CB -0.518 37.063 38.000 -0.699 0.000 1.086 185 I HN 0.408 nan 8.210 nan 0.000 0.433 186 K N 0.845 120.781 120.400 -0.772 0.000 2.280 186 K HA -0.088 4.234 4.320 0.002 0.000 0.202 186 K C 0.770 177.019 176.600 -0.584 0.000 1.047 186 K CA 0.663 56.298 56.287 -1.086 0.000 0.942 186 K CB -0.151 31.790 32.500 -0.932 0.000 0.739 186 K HN 0.216 nan 8.250 nan 0.000 0.457 187 Q N 1.836 121.433 119.800 -0.339 0.000 2.421 187 Q HA -0.034 4.307 4.340 0.002 0.000 0.255 187 Q C 0.039 176.010 176.000 -0.049 0.000 1.013 187 Q CA 0.600 56.326 55.803 -0.130 0.000 0.895 187 Q CB 0.981 29.707 28.738 -0.020 0.000 1.271 187 Q HN 0.505 nan 8.270 nan 0.000 0.460 188 D N -0.706 119.689 120.400 -0.009 0.000 2.367 188 D HA -0.092 4.549 4.640 0.002 0.000 0.207 188 D C 0.607 176.932 176.300 0.042 0.000 1.034 188 D CA 0.424 54.439 54.000 0.026 0.000 0.861 188 D CB 0.085 40.895 40.800 0.017 0.000 0.943 188 D HN 0.549 nan 8.370 nan 0.000 0.515 189 D N -0.134 120.291 120.400 0.041 0.000 2.323 189 D HA -0.152 4.489 4.640 0.002 0.000 0.209 189 D C 0.482 176.809 176.300 0.045 0.000 0.973 189 D CA -0.340 53.678 54.000 0.030 0.000 0.874 189 D CB -0.737 40.072 40.800 0.016 0.000 0.930 189 D HN 0.287 nan 8.370 nan 0.000 0.521 190 Y N 1.986 122.255 120.300 -0.051 0.000 2.895 190 Y HA 0.100 4.651 4.550 0.002 0.000 0.334 190 Y C -0.616 175.261 175.900 -0.038 0.000 1.261 190 Y CA 0.134 58.203 58.100 -0.052 0.000 1.560 190 Y CB 0.517 38.930 38.460 -0.078 0.000 1.253 190 Y HN -0.176 nan 8.280 nan 0.000 0.582 191 V N 9.294 128.785 119.914 -0.705 0.000 2.577 191 V HA 0.486 4.607 4.120 0.002 0.000 0.303 191 V C -2.400 173.177 176.094 -0.862 0.000 1.042 191 V CA -2.223 59.674 62.300 -0.672 0.000 0.872 191 V CB 1.878 33.530 31.823 -0.285 0.000 0.998 191 V HN 0.814 nan 8.190 nan 0.000 0.423 192 P HA 0.313 nan 4.420 nan 0.000 0.276 192 P C -0.289 176.934 177.300 -0.128 0.000 1.230 192 P CA -0.003 62.886 63.100 -0.351 0.000 0.776 192 P CB 0.818 32.464 31.700 -0.091 0.000 0.888 193 S N 1.260 116.955 115.700 -0.009 0.000 2.626 193 S HA 0.091 4.562 4.470 0.002 0.000 0.257 193 S C 0.748 175.365 174.600 0.029 0.000 1.288 193 S CA -0.113 58.097 58.200 0.017 0.000 0.980 193 S CB 0.277 63.516 63.200 0.065 0.000 0.975 193 S HN 0.320 nan 8.310 nan 0.000 0.577 194 D N -0.152 120.254 120.400 0.009 0.000 2.234 194 D HA -0.008 4.633 4.640 0.002 0.000 0.205 194 D C 1.884 178.178 176.300 -0.011 0.000 0.962 194 D CA 0.833 54.826 54.000 -0.011 0.000 0.855 194 D CB -0.331 40.449 40.800 -0.034 0.000 0.951 194 D HN 0.602 nan 8.370 nan 0.000 0.500 195 Q N 0.921 120.730 119.800 0.015 0.000 2.119 195 Q HA -0.113 4.228 4.340 0.002 0.000 0.201 195 Q C 1.019 176.992 176.000 -0.046 0.000 0.972 195 Q CA 1.408 57.191 55.803 -0.033 0.000 0.847 195 Q CB -0.163 28.589 28.738 0.023 0.000 0.903 195 Q HN 0.113 nan 8.270 nan 0.000 0.433 196 D N -0.230 120.275 120.400 0.175 0.000 2.123 196 D HA -0.161 4.481 4.640 0.002 0.000 0.196 196 D C 1.718 178.162 176.300 0.241 0.000 0.992 196 D CA 1.027 55.247 54.000 0.367 0.000 0.833 196 D CB -0.214 40.862 40.800 0.461 0.000 0.954 196 D HN 0.251 nan 8.370 nan 0.000 0.455 197 L N -0.029 121.259 121.223 0.109 0.000 2.079 197 L HA -0.170 4.171 4.340 0.002 0.000 0.210 197 L C 2.254 179.129 176.870 0.007 0.000 1.081 197 L CA 0.820 55.689 54.840 0.049 0.000 0.752 197 L CB -0.228 41.829 42.059 -0.003 0.000 0.896 197 L HN 0.127 nan 8.230 nan 0.000 0.433 198 L N -1.205 119.990 121.223 -0.047 0.000 2.095 198 L HA -0.115 4.226 4.340 0.002 0.000 0.204 198 L C 2.702 179.502 176.870 -0.117 0.000 1.080 198 L CA 0.714 55.494 54.840 -0.099 0.000 0.759 198 L CB -0.437 41.539 42.059 -0.138 0.000 0.914 198 L HN 0.145 nan 8.230 nan 0.000 0.439 199 R N -0.233 120.151 120.500 -0.192 0.000 2.189 199 R HA -0.028 4.313 4.340 0.002 0.000 0.223 199 R C 0.846 177.180 176.300 0.057 0.000 1.092 199 R CA 0.193 56.124 56.100 -0.282 0.000 0.989 199 R CB -1.220 28.549 30.300 -0.885 0.000 0.876 199 R HN 0.332 nan 8.270 nan 0.000 0.457 200 C N 2.986 122.436 119.300 0.249 0.000 2.596 200 C HA 0.085 4.546 4.460 0.002 0.000 0.414 200 C C 0.816 175.880 174.990 0.123 0.000 1.396 200 C CA -0.366 58.816 59.018 0.272 0.000 1.698 200 C CB -0.469 27.367 27.740 0.161 0.000 2.572 200 C HN 0.245 nan 8.230 nan 0.000 0.604 201 R N 5.056 125.631 120.500 0.124 0.000 2.360 201 R HA 0.653 4.995 4.340 0.002 0.000 0.318 201 R C -1.555 174.769 176.300 0.040 0.000 0.950 201 R CA -0.280 55.858 56.100 0.064 0.000 0.837 201 R CB 1.436 31.781 30.300 0.075 0.000 1.165 201 R HN 0.688 nan 8.270 nan 0.000 0.458 202 V N 5.582 125.502 119.914 0.011 0.000 2.735 202 V HA 0.397 4.518 4.120 0.002 0.000 0.310 202 V C 0.186 176.280 176.094 0.001 0.000 1.061 202 V CA -1.000 61.302 62.300 0.003 0.000 0.913 202 V CB 2.289 34.100 31.823 -0.020 0.000 1.005 202 V HN 0.684 nan 8.190 nan 0.000 0.428 203 L N 3.170 124.405 121.223 0.020 0.000 2.426 203 L HA 0.379 4.720 4.340 0.002 0.000 0.271 203 L C 0.289 177.184 176.870 0.040 0.000 1.169 203 L CA 0.432 55.293 54.840 0.035 0.000 0.836 203 L CB 1.208 43.297 42.059 0.049 0.000 1.112 203 L HN 0.763 nan 8.230 nan 0.000 0.465 204 T N 2.865 117.456 114.554 0.061 0.000 2.744 204 T HA 0.404 4.755 4.350 0.002 0.000 0.291 204 T C -0.527 174.291 174.700 0.196 0.000 0.957 204 T CA -0.556 61.615 62.100 0.119 0.000 1.002 204 T CB 0.752 69.681 68.868 0.101 0.000 0.919 204 T HN 0.663 nan 8.240 nan 0.000 0.468 205 S N 1.887 117.751 115.700 0.273 0.000 2.774 205 S HA 0.836 5.307 4.470 0.002 0.000 0.297 205 S C 0.370 175.089 174.600 0.197 0.000 1.143 205 S CA -0.528 57.796 58.200 0.206 0.000 1.090 205 S CB 1.378 64.661 63.200 0.137 0.000 1.019 205 S HN 1.289 nan 8.310 nan 0.000 0.482 206 G N 2.230 111.110 108.800 0.134 0.000 2.341 206 G HA2 0.085 4.046 3.960 0.002 0.000 0.196 206 G HA3 0.085 4.046 3.960 0.002 0.000 0.196 206 G C -1.586 173.306 174.900 -0.014 0.000 1.231 206 G CA -0.568 44.521 45.100 -0.018 0.000 1.155 206 G HN 0.896 nan 8.290 nan 0.000 0.529 207 I N -0.114 120.308 120.570 -0.246 0.000 2.569 207 I HA 0.597 4.769 4.170 0.002 0.000 0.290 207 I C -1.269 174.657 176.117 -0.319 0.000 1.088 207 I CA -0.527 60.704 61.300 -0.115 0.000 1.047 207 I CB 2.097 40.057 38.000 -0.067 0.000 1.237 207 I HN 0.333 nan 8.210 nan 0.000 0.421 208 F N 3.388 123.406 119.950 0.113 0.000 2.493 208 F HA 0.403 4.931 4.527 0.001 0.000 0.329 208 F C 0.204 176.128 175.800 0.207 0.000 1.126 208 F CA -0.630 57.444 58.000 0.124 0.000 0.937 208 F CB 1.848 40.896 39.000 0.081 0.000 1.146 208 F HN 0.406 nan 8.300 nan 0.000 0.442 209 E N 2.688 123.106 120.200 0.364 0.000 2.101 209 E HA 0.388 4.739 4.350 0.002 0.000 0.260 209 E C -1.318 175.436 176.600 0.257 0.000 0.897 209 E CA -0.428 56.201 56.400 0.381 0.000 0.744 209 E CB 0.895 30.877 29.700 0.470 0.000 1.140 209 E HN 0.613 nan 8.360 nan 0.000 0.419 210 T N 4.311 118.980 114.554 0.192 0.000 2.779 210 T HA 0.354 4.705 4.350 0.002 0.000 0.280 210 T C -0.622 174.164 174.700 0.142 0.000 0.987 210 T CA -0.851 61.340 62.100 0.151 0.000 0.966 210 T CB 1.125 70.061 68.868 0.112 0.000 0.933 210 T HN 0.305 nan 8.240 nan 0.000 0.442 211 K N 2.868 123.327 120.400 0.098 0.000 2.130 211 K HA 0.739 5.060 4.320 0.002 0.000 0.268 211 K C -0.555 176.107 176.600 0.103 0.000 0.983 211 K CA -0.756 55.496 56.287 -0.060 0.000 0.893 211 K CB 0.966 33.355 32.500 -0.184 0.000 1.066 211 K HN 0.646 nan 8.250 nan 0.000 0.450 212 F N -1.228 118.673 119.950 -0.083 0.000 2.692 212 F HA 0.541 5.069 4.527 0.001 0.000 0.320 212 F C -1.349 174.493 175.800 0.069 0.000 1.123 212 F CA -1.174 56.832 58.000 0.010 0.000 0.961 212 F CB 1.717 40.742 39.000 0.042 0.000 1.383 212 F HN 0.432 nan 8.300 nan 0.000 0.483 213 Q N 1.457 121.419 119.800 0.270 0.000 2.305 213 Q HA 0.720 5.061 4.340 0.002 0.000 0.271 213 Q C -2.341 173.810 176.000 0.252 0.000 1.046 213 Q CA -0.856 55.039 55.803 0.153 0.000 0.798 213 Q CB 2.709 31.483 28.738 0.061 0.000 1.286 213 Q HN 0.772 nan 8.270 nan 0.000 0.435 214 V N 3.391 123.455 119.914 0.250 0.000 2.482 214 V HA 0.309 4.430 4.120 0.002 0.000 0.295 214 V C -0.781 175.392 176.094 0.132 0.000 1.026 214 V CA -0.705 61.697 62.300 0.171 0.000 0.856 214 V CB 1.636 33.504 31.823 0.076 0.000 1.001 214 V HN 1.006 nan 8.190 nan 0.000 0.424 215 D N 3.408 123.864 120.400 0.094 0.000 2.723 215 D HA -0.188 4.453 4.640 0.002 0.000 0.236 215 D C 0.810 177.128 176.300 0.030 0.000 1.138 215 D CA 1.232 55.267 54.000 0.059 0.000 0.676 215 D CB -0.793 40.037 40.800 0.050 0.000 1.069 215 D HN 0.951 nan 8.370 nan 0.000 0.430 216 K N -2.892 117.523 120.400 0.025 0.000 3.209 216 K HA -0.234 4.087 4.320 0.002 0.000 0.289 216 K C -0.459 176.108 176.600 -0.055 0.000 1.191 216 K CA 0.990 57.272 56.287 -0.008 0.000 0.851 216 K CB -1.253 31.242 32.500 -0.008 0.000 1.242 216 K HN 0.271 nan 8.250 nan 0.000 0.480 217 V N 1.545 121.415 119.914 -0.073 0.000 2.357 217 V HA 0.182 4.303 4.120 0.002 0.000 0.284 217 V C 0.469 176.328 176.094 -0.391 0.000 1.018 217 V CA -0.827 61.344 62.300 -0.214 0.000 0.841 217 V CB 1.553 33.255 31.823 -0.202 0.000 0.991 217 V HN 0.172 nan 8.190 nan 0.000 0.437 218 N N 3.833 122.269 118.700 -0.440 0.000 2.458 218 N HA 0.409 5.150 4.740 0.002 0.000 0.270 218 N C -1.302 173.774 175.510 -0.723 0.000 1.102 218 N CA 0.023 52.790 53.050 -0.471 0.000 0.967 218 N CB 0.886 39.177 38.487 -0.328 0.000 1.078 218 N HN 0.452 nan 8.380 nan 0.000 0.471 219 F N 1.835 121.423 119.950 -0.603 0.000 2.482 219 F HA 0.283 4.811 4.527 0.001 0.000 0.331 219 F C 0.704 176.017 175.800 -0.811 0.000 1.115 219 F CA -0.790 56.788 58.000 -0.702 0.000 0.955 219 F CB 1.226 39.543 39.000 -1.138 0.000 1.136 219 F HN 0.273 nan 8.300 nan 0.000 0.452 220 H N 4.335 123.241 119.070 -0.272 0.000 2.488 220 H HA 0.405 4.962 4.556 0.001 0.000 0.322 220 H C -0.769 174.240 175.328 -0.530 0.000 1.078 220 H CA -0.373 55.446 56.048 -0.381 0.000 1.260 220 H CB 2.084 31.609 29.762 -0.395 0.000 1.425 220 H HN 0.582 nan 8.280 nan 0.000 0.471 221 M N 4.056 123.464 119.600 -0.320 0.000 2.243 221 M HA 0.311 4.792 4.480 0.002 0.000 0.324 221 M C -1.610 174.504 176.300 -0.311 0.000 1.031 221 M CA -0.786 54.358 55.300 -0.260 0.000 0.949 221 M CB 0.812 33.460 32.600 0.079 0.000 1.615 221 M HN 0.279 nan 8.290 nan 0.000 0.430 222 F N 2.464 122.470 119.950 0.094 0.000 2.411 222 F HA 0.433 4.960 4.527 0.001 0.000 0.352 222 F C -0.106 175.708 175.800 0.023 0.000 1.123 222 F CA -1.050 56.990 58.000 0.068 0.000 1.044 222 F CB 0.897 39.922 39.000 0.042 0.000 1.135 222 F HN 0.418 nan 8.300 nan 0.000 0.461 223 D N 2.807 123.356 120.400 0.249 0.000 2.256 223 D HA 0.639 5.280 4.640 0.002 0.000 0.246 223 D C -1.164 175.264 176.300 0.213 0.000 1.042 223 D CA -0.324 53.767 54.000 0.151 0.000 0.841 223 D CB 1.811 42.677 40.800 0.110 0.000 1.223 223 D HN 0.351 nan 8.370 nan 0.000 0.470 224 V N 0.308 120.296 119.914 0.123 0.000 3.078 224 V HA 0.896 5.017 4.120 0.002 0.000 0.311 224 V C 0.647 176.883 176.094 0.236 0.000 1.138 224 V CA -1.045 61.363 62.300 0.181 0.000 1.007 224 V CB 1.327 33.201 31.823 0.085 0.000 1.045 224 V HN 0.582 nan 8.190 nan 0.000 0.432 225 G N 0.683 109.664 108.800 0.301 0.000 2.305 225 G HA2 0.430 4.391 3.960 0.002 0.000 0.243 225 G HA3 0.430 4.391 3.960 0.002 0.000 0.243 225 G C 0.836 175.968 174.900 0.387 0.000 1.288 225 G CA 0.188 45.453 45.100 0.275 0.000 0.901 225 G HN 1.644 nan 8.290 nan 0.000 0.516 226 G N 1.324 110.292 108.800 0.279 0.000 3.126 226 G HA2 0.163 4.124 3.960 0.002 0.000 0.224 226 G HA3 0.163 4.124 3.960 0.002 0.000 0.224 226 G C 0.710 175.727 174.900 0.196 0.000 1.142 226 G CA -0.163 45.133 45.100 0.326 0.000 0.759 226 G HN 0.610 nan 8.290 nan 0.000 0.550 227 Q N -0.411 119.463 119.800 0.123 0.000 2.396 227 Q HA 0.365 4.706 4.340 0.002 0.000 0.221 227 Q C 1.405 177.398 176.000 -0.012 0.000 1.025 227 Q CA -0.522 55.315 55.803 0.058 0.000 0.946 227 Q CB 1.048 29.818 28.738 0.053 0.000 1.224 227 Q HN 0.109 nan 8.270 nan 0.000 0.539 228 R N 0.572 121.057 120.500 -0.025 0.000 2.073 228 R HA -0.158 4.183 4.340 0.002 0.000 0.234 228 R C 1.214 177.458 176.300 -0.094 0.000 1.134 228 R CA 1.989 58.045 56.100 -0.073 0.000 0.952 228 R CB -0.218 30.061 30.300 -0.034 0.000 0.850 228 R HN 0.681 nan 8.270 nan 0.000 0.433 229 D N 0.502 120.873 120.400 -0.047 0.000 2.310 229 D HA -0.113 4.528 4.640 0.002 0.000 0.212 229 D C 1.254 177.526 176.300 -0.046 0.000 0.965 229 D CA 0.762 54.738 54.000 -0.040 0.000 0.879 229 D CB 0.011 40.804 40.800 -0.012 0.000 0.921 229 D HN 0.270 nan 8.370 nan 0.000 0.510 230 E N 0.308 120.481 120.200 -0.045 0.000 2.400 230 E HA 0.088 4.439 4.350 0.002 0.000 0.195 230 E C 1.678 178.222 176.600 -0.093 0.000 1.012 230 E CA 0.011 56.411 56.400 -0.001 0.000 0.875 230 E CB 0.131 29.887 29.700 0.094 0.000 0.859 230 E HN 0.330 nan 8.360 nan 0.000 0.498 231 R N 1.301 121.591 120.500 -0.350 0.000 2.189 231 R HA -0.038 4.304 4.340 0.002 0.000 0.223 231 R C 2.400 178.401 176.300 -0.498 0.000 1.092 231 R CA 0.780 56.328 56.100 -0.920 0.000 0.989 231 R CB -0.239 29.442 30.300 -1.033 0.000 0.876 231 R HN 0.150 nan 8.270 nan 0.000 0.457 232 R N 1.010 121.375 120.500 -0.226 0.000 2.159 232 R HA -0.151 4.190 4.340 0.002 0.000 0.237 232 R C 1.174 177.437 176.300 -0.061 0.000 1.131 232 R CA 1.487 57.514 56.100 -0.122 0.000 0.982 232 R CB -0.268 29.981 30.300 -0.084 0.000 0.868 232 R HN 0.129 nan 8.270 nan 0.000 0.453 233 K N -0.299 120.111 120.400 0.017 0.000 2.305 233 K HA -0.018 4.303 4.320 0.002 0.000 0.199 233 K C 1.519 178.229 176.600 0.184 0.000 1.047 233 K CA 0.730 57.063 56.287 0.077 0.000 0.976 233 K CB -0.045 32.516 32.500 0.102 0.000 0.765 233 K HN 0.121 nan 8.250 nan 0.000 0.474 234 W N 1.594 122.881 121.300 -0.022 0.000 2.304 234 W HA -0.220 4.441 4.660 0.002 0.000 0.315 234 W C 1.902 178.368 176.519 -0.089 0.000 1.233 234 W CA 0.319 57.712 57.345 0.080 0.000 1.261 234 W CB -0.980 28.618 29.460 0.230 0.000 1.150 234 W HN 0.037 nan 8.180 nan 0.000 0.494 235 I N 1.082 121.480 120.570 -0.287 0.000 2.290 235 I HA -0.361 3.810 4.170 0.002 0.000 0.253 235 I C 1.589 177.450 176.117 -0.426 0.000 1.112 235 I CA 1.904 62.665 61.300 -0.899 0.000 1.377 235 I CB -0.767 36.837 38.000 -0.660 0.000 1.060 235 I HN 0.211 nan 8.210 nan 0.000 0.428 236 Q N -0.817 118.873 119.800 -0.183 0.000 2.561 236 Q HA -0.140 4.201 4.340 0.002 0.000 0.217 236 Q C 1.496 177.440 176.000 -0.093 0.000 0.980 236 Q CA 0.891 56.611 55.803 -0.138 0.000 0.927 236 Q CB -0.091 28.572 28.738 -0.125 0.000 0.980 236 Q HN 0.561 nan 8.270 nan 0.000 0.525 237 C N -1.051 118.290 119.300 0.068 0.000 3.115 237 C HA 0.247 4.708 4.460 0.002 0.000 0.277 237 C C 0.916 176.079 174.990 0.289 0.000 1.460 237 C CA -0.646 58.418 59.018 0.076 0.000 1.789 237 C CB -0.565 27.184 27.740 0.014 0.000 2.674 237 C HN 0.418 nan 8.230 nan 0.000 0.582 238 F N 1.367 121.288 119.950 -0.050 0.000 2.317 238 F HA 0.157 4.685 4.527 0.002 0.000 0.293 238 F C 1.282 177.079 175.800 -0.005 0.000 1.085 238 F CA 0.521 58.523 58.000 0.003 0.000 1.390 238 F CB -0.558 38.442 39.000 0.001 0.000 1.077 238 F HN 0.159 nan 8.300 nan 0.000 0.517 239 N N 0.947 119.723 118.700 0.126 0.000 2.430 239 N HA 0.063 4.804 4.740 0.002 0.000 0.265 239 N C -1.038 174.500 175.510 0.048 0.000 1.100 239 N CA 0.303 53.386 53.050 0.055 0.000 0.961 239 N CB -0.034 38.446 38.487 -0.011 0.000 1.075 239 N HN 0.057 nan 8.380 nan 0.000 0.478 240 D N 1.239 121.673 120.400 0.057 0.000 2.990 240 D HA -0.171 4.470 4.640 0.002 0.000 0.245 240 D C -1.374 174.983 176.300 0.096 0.000 1.120 240 D CA 0.434 54.471 54.000 0.062 0.000 0.838 240 D CB -0.716 40.107 40.800 0.039 0.000 1.000 240 D HN 0.197 nan 8.370 nan 0.000 0.420 241 V N 0.927 120.901 119.914 0.101 0.000 2.444 241 V HA 0.282 4.403 4.120 0.002 0.000 0.294 241 V C 1.440 177.606 176.094 0.121 0.000 1.022 241 V CA 0.053 62.431 62.300 0.130 0.000 0.850 241 V CB 1.979 33.868 31.823 0.109 0.000 0.992 241 V HN 0.344 nan 8.190 nan 0.000 0.426 242 T N 5.328 119.972 114.554 0.150 0.000 2.708 242 T HA 0.178 4.530 4.350 0.002 0.000 0.266 242 T C 0.566 175.354 174.700 0.147 0.000 1.037 242 T CA 1.730 63.925 62.100 0.158 0.000 1.146 242 T CB -0.008 68.987 68.868 0.212 0.000 0.865 242 T HN 1.245 nan 8.240 nan 0.000 0.435 243 A N -0.493 122.417 122.820 0.150 0.000 2.612 243 A HA 0.699 5.020 4.320 0.002 0.000 0.293 243 A C -1.628 176.042 177.584 0.143 0.000 1.075 243 A CA -0.804 51.328 52.037 0.158 0.000 0.680 243 A CB 1.013 20.117 19.000 0.174 0.000 1.279 243 A HN 0.265 nan 8.150 nan 0.000 0.411 244 I N 1.085 121.752 120.570 0.163 0.000 2.392 244 I HA 0.391 4.562 4.170 0.002 0.000 0.295 244 I C -0.697 175.536 176.117 0.192 0.000 0.985 244 I CA -0.454 60.931 61.300 0.141 0.000 1.221 244 I CB 1.579 39.664 38.000 0.141 0.000 1.366 244 I HN 0.476 nan 8.210 nan 0.000 0.467 245 I N 6.580 127.209 120.570 0.098 0.000 2.307 245 I HA 0.201 4.372 4.170 0.002 0.000 0.287 245 I C -0.648 175.503 176.117 0.056 0.000 1.054 245 I CA -0.286 61.049 61.300 0.058 0.000 1.218 245 I CB 0.429 38.310 38.000 -0.198 0.000 1.398 245 I HN 0.381 nan 8.210 nan 0.000 0.475 246 F N 7.180 127.199 119.950 0.115 0.000 2.404 246 F HA 0.407 4.935 4.527 0.002 0.000 0.358 246 F C 0.051 175.880 175.800 0.048 0.000 1.120 246 F CA -0.340 57.728 58.000 0.114 0.000 1.144 246 F CB 0.822 39.993 39.000 0.284 0.000 1.133 246 F HN 0.053 nan 8.300 nan 0.000 0.495 247 V N 6.395 126.202 119.914 -0.178 0.000 2.539 247 V HA 0.539 4.660 4.120 0.002 0.000 0.292 247 V C -0.488 175.583 176.094 -0.038 0.000 1.045 247 V CA -0.709 61.545 62.300 -0.077 0.000 0.945 247 V CB 1.541 33.269 31.823 -0.157 0.000 0.993 247 V HN 0.470 nan 8.190 nan 0.000 0.464 248 V N 2.760 122.672 119.914 -0.005 0.000 2.686 248 V HA 0.590 4.711 4.120 0.002 0.000 0.306 248 V C 0.241 176.345 176.094 0.018 0.000 1.065 248 V CA -0.788 61.518 62.300 0.010 0.000 0.894 248 V CB 1.909 33.638 31.823 -0.157 0.000 1.004 248 V HN 0.976 nan 8.190 nan 0.000 0.424 249 A N 2.799 125.650 122.820 0.051 0.000 2.797 249 A HA 0.345 4.666 4.320 0.002 0.000 0.296 249 A C 1.442 179.061 177.584 0.058 0.000 1.580 249 A CA 0.113 52.176 52.037 0.044 0.000 1.277 249 A CB -0.218 18.806 19.000 0.040 0.000 1.101 249 A HN 0.880 nan 8.150 nan 0.000 0.562 250 S N 1.212 116.940 115.700 0.047 0.000 2.420 250 S HA -0.194 4.278 4.470 0.002 0.000 0.237 250 S C 2.329 176.995 174.600 0.109 0.000 1.023 250 S CA 1.928 60.162 58.200 0.058 0.000 0.991 250 S CB -0.154 63.073 63.200 0.045 0.000 0.792 250 S HN 1.071 nan 8.310 nan 0.000 0.488 251 S N 0.718 116.476 115.700 0.098 0.000 2.461 251 S HA 0.083 4.554 4.470 0.002 0.000 0.228 251 S C 1.244 175.869 174.600 0.042 0.000 1.005 251 S CA 0.349 58.618 58.200 0.115 0.000 0.942 251 S CB -0.180 63.044 63.200 0.041 0.000 0.776 251 S HN 0.268 nan 8.310 nan 0.000 0.514 252 S N 1.990 117.707 115.700 0.028 0.000 2.871 252 S HA 0.209 4.680 4.470 0.002 0.000 0.254 252 S C 0.758 175.336 174.600 -0.037 0.000 1.088 252 S CA -0.407 57.761 58.200 -0.054 0.000 1.166 252 S CB -0.821 62.377 63.200 -0.004 0.000 0.826 252 S HN 0.830 nan 8.310 nan 0.000 0.471 253 Y N 1.389 121.648 120.300 -0.069 0.000 2.395 253 Y HA 0.097 4.648 4.550 0.002 0.000 0.293 253 Y C 1.479 177.208 175.900 -0.285 0.000 1.123 253 Y CA 0.936 59.029 58.100 -0.010 0.000 1.227 253 Y CB -0.665 37.788 38.460 -0.011 0.000 1.012 253 Y HN 0.318 nan 8.280 nan 0.000 0.552 254 N N 0.762 118.789 118.700 -1.123 0.000 2.322 254 N HA 0.118 4.859 4.740 0.002 0.000 0.194 254 N C -0.502 174.582 175.510 -0.711 0.000 1.126 254 N CA 0.160 52.359 53.050 -1.419 0.000 0.845 254 N CB -0.183 37.616 38.487 -1.146 0.000 0.976 254 N HN 0.443 nan 8.380 nan 0.000 0.475 255 M N 0.162 119.518 119.600 -0.407 0.000 2.644 255 M HA 0.477 4.958 4.480 0.002 0.000 0.304 255 M C -0.592 175.658 176.300 -0.084 0.000 1.215 255 M CA -1.277 53.901 55.300 -0.204 0.000 0.871 255 M CB 3.067 35.558 32.600 -0.181 0.000 1.740 255 M HN -0.086 nan 8.290 nan 0.000 0.464 256 V N -0.375 119.515 119.914 -0.039 0.000 2.919 256 V HA 0.759 4.880 4.120 0.002 0.000 0.316 256 V C -0.338 175.765 176.094 0.015 0.000 1.077 256 V CA -1.129 61.176 62.300 0.008 0.000 0.977 256 V CB 1.311 33.148 31.823 0.023 0.000 1.039 256 V HN 0.786 nan 8.190 nan 0.000 0.441 257 I N 0.403 120.995 120.570 0.035 0.000 2.882 257 I HA 0.483 4.654 4.170 0.002 0.000 0.286 257 I C 1.545 177.683 176.117 0.035 0.000 1.139 257 I CA -0.090 61.234 61.300 0.040 0.000 1.379 257 I CB -0.007 38.026 38.000 0.056 0.000 1.410 257 I HN 0.625 nan 8.210 nan 0.000 0.594 258 R N 1.345 121.866 120.500 0.036 0.000 2.148 258 R HA -0.088 4.253 4.340 0.002 0.000 0.223 258 R C 1.609 177.930 176.300 0.035 0.000 1.088 258 R CA 1.267 57.388 56.100 0.036 0.000 0.985 258 R CB -0.291 30.032 30.300 0.038 0.000 0.880 258 R HN 0.734 nan 8.270 nan 0.000 0.451 259 E N 0.547 120.768 120.200 0.035 0.000 2.160 259 E HA -0.197 4.154 4.350 0.002 0.000 0.195 259 E C 0.801 177.417 176.600 0.027 0.000 0.991 259 E CA 1.784 58.202 56.400 0.030 0.000 0.810 259 E CB 0.040 29.758 29.700 0.030 0.000 0.742 259 E HN 0.591 nan 8.360 nan 0.000 0.466 260 D N -3.603 116.815 120.400 0.030 0.000 2.410 260 D HA 0.055 4.696 4.640 0.002 0.000 0.275 260 D C -0.063 176.254 176.300 0.029 0.000 1.152 260 D CA -0.288 53.728 54.000 0.027 0.000 0.825 260 D CB 0.012 40.828 40.800 0.025 0.000 1.312 260 D HN -0.111 nan 8.370 nan 0.000 0.532 261 N N 0.313 119.032 118.700 0.032 0.000 2.780 261 N HA -0.192 4.549 4.740 0.002 0.000 0.248 261 N C 0.074 175.604 175.510 0.034 0.000 1.102 261 N CA 1.093 54.164 53.050 0.035 0.000 0.697 261 N CB -0.822 37.688 38.487 0.038 0.000 1.028 261 N HN 0.568 nan 8.380 nan 0.000 0.554 262 Q N -2.083 117.737 119.800 0.033 0.000 2.451 262 Q HA 0.116 4.457 4.340 0.002 0.000 0.216 262 Q C -0.498 175.522 176.000 0.034 0.000 0.746 262 Q CA 0.348 56.171 55.803 0.032 0.000 0.940 262 Q CB 0.410 29.164 28.738 0.027 0.000 1.311 262 Q HN 0.268 nan 8.270 nan 0.000 0.481 263 T N 2.198 116.774 114.554 0.036 0.000 2.834 263 T HA 0.058 4.409 4.350 0.002 0.000 0.298 263 T C -0.009 174.723 174.700 0.053 0.000 0.966 263 T CA -0.257 61.868 62.100 0.043 0.000 1.141 263 T CB 0.326 69.223 68.868 0.050 0.000 0.905 263 T HN 0.138 nan 8.240 nan 0.000 0.535 264 N N 2.533 121.265 118.700 0.052 0.000 2.357 264 N HA -0.037 4.704 4.740 0.002 0.000 0.257 264 N C 1.331 176.915 175.510 0.124 0.000 1.250 264 N CA 0.106 53.202 53.050 0.077 0.000 0.862 264 N CB 0.521 39.039 38.487 0.052 0.000 1.066 264 N HN 0.528 nan 8.380 nan 0.000 0.468 265 R N 2.343 122.912 120.500 0.115 0.000 2.073 265 R HA -0.171 4.170 4.340 0.002 0.000 0.234 265 R C 1.917 178.329 176.300 0.186 0.000 1.134 265 R CA 1.249 57.423 56.100 0.124 0.000 0.952 265 R CB -0.235 30.111 30.300 0.077 0.000 0.850 265 R HN 0.537 nan 8.270 nan 0.000 0.433 266 L N 0.907 122.271 121.223 0.235 0.000 2.027 266 L HA -0.190 4.151 4.340 0.002 0.000 0.206 266 L C 2.407 179.437 176.870 0.268 0.000 1.074 266 L CA 1.766 56.747 54.840 0.235 0.000 0.745 266 L CB -0.495 41.636 42.059 0.121 0.000 0.898 266 L HN 0.065 nan 8.230 nan 0.000 0.433 267 Q N 0.056 120.116 119.800 0.434 0.000 2.077 267 Q HA -0.308 4.033 4.340 0.002 0.000 0.206 267 Q C 2.140 178.254 176.000 0.189 0.000 0.989 267 Q CA 2.296 58.282 55.803 0.306 0.000 0.853 267 Q CB -0.382 28.479 28.738 0.204 0.000 0.907 267 Q HN 0.610 nan 8.270 nan 0.000 0.418 268 E N -0.484 119.828 120.200 0.185 0.000 2.049 268 E HA -0.224 4.127 4.350 0.002 0.000 0.198 268 E C 1.731 178.483 176.600 0.252 0.000 1.007 268 E CA 1.973 58.482 56.400 0.182 0.000 0.809 268 E CB -0.696 29.099 29.700 0.159 0.000 0.749 268 E HN 0.428 nan 8.360 nan 0.000 0.450 269 A N 0.179 123.181 122.820 0.302 0.000 1.972 269 A HA -0.130 4.191 4.320 0.002 0.000 0.219 269 A C 2.314 180.211 177.584 0.520 0.000 1.169 269 A CA 1.479 53.801 52.037 0.476 0.000 0.635 269 A CB -0.681 18.619 19.000 0.500 0.000 0.810 269 A HN 0.358 nan 8.150 nan 0.000 0.446 270 L N -0.571 120.767 121.223 0.192 0.000 2.027 270 L HA -0.193 4.148 4.340 0.002 0.000 0.206 270 L C 2.337 179.278 176.870 0.118 0.000 1.074 270 L CA 1.461 56.242 54.840 -0.098 0.000 0.745 270 L CB -0.566 41.308 42.059 -0.308 0.000 0.898 270 L HN 0.337 nan 8.230 nan 0.000 0.433 271 N N -0.133 118.655 118.700 0.147 0.000 2.142 271 N HA -0.177 4.564 4.740 0.002 0.000 0.186 271 N C 1.618 177.254 175.510 0.210 0.000 1.023 271 N CA 0.878 54.017 53.050 0.149 0.000 0.852 271 N CB -0.454 38.106 38.487 0.123 0.000 0.998 271 N HN 0.082 nan 8.380 nan 0.000 0.424 272 L N 0.088 121.493 121.223 0.303 0.000 2.042 272 L HA -0.055 4.286 4.340 0.002 0.000 0.210 272 L C 1.899 179.034 176.870 0.443 0.000 1.076 272 L CA 1.454 56.548 54.840 0.423 0.000 0.749 272 L CB -0.962 41.436 42.059 0.565 0.000 0.893 272 L HN 0.155 nan 8.230 nan 0.000 0.432 273 F N 0.395 120.408 119.950 0.104 0.000 2.134 273 F HA -0.204 4.324 4.527 0.002 0.000 0.299 273 F C 2.534 178.305 175.800 -0.048 0.000 1.097 273 F CA 2.133 59.874 58.000 -0.431 0.000 1.264 273 F CB -0.291 38.443 39.000 -0.442 0.000 1.001 273 F HN 0.101 nan 8.300 nan 0.000 0.479 274 K N -0.055 120.387 120.400 0.069 0.000 2.097 274 K HA -0.149 4.172 4.320 0.002 0.000 0.206 274 K C 2.124 178.762 176.600 0.063 0.000 1.049 274 K CA 1.635 57.951 56.287 0.048 0.000 0.933 274 K CB -0.233 32.327 32.500 0.100 0.000 0.717 274 K HN 0.285 nan 8.250 nan 0.000 0.442 275 S N 0.886 116.651 115.700 0.107 0.000 2.399 275 S HA -0.095 4.376 4.470 0.002 0.000 0.231 275 S C 1.758 176.451 174.600 0.155 0.000 1.022 275 S CA 0.849 59.132 58.200 0.138 0.000 0.983 275 S CB -0.068 63.242 63.200 0.184 0.000 0.803 275 S HN 0.251 nan 8.310 nan 0.000 0.480 276 I N 0.080 120.734 120.570 0.140 0.000 2.585 276 I HA -0.002 4.169 4.170 0.002 0.000 0.254 276 I C 2.046 178.175 176.117 0.020 0.000 1.129 276 I CA 0.505 61.894 61.300 0.148 0.000 1.455 276 I CB -1.123 37.047 38.000 0.284 0.000 1.111 276 I HN 0.520 nan 8.210 nan 0.000 0.433 277 W N 2.773 123.864 121.300 -0.348 0.000 2.338 277 W HA -0.224 4.437 4.660 0.002 0.000 0.304 277 W C 0.943 177.411 176.519 -0.085 0.000 1.212 277 W CA 1.263 58.450 57.345 -0.262 0.000 1.264 277 W CB -0.061 29.100 29.460 -0.498 0.000 1.142 277 W HN 0.181 nan 8.180 nan 0.000 0.512 278 N N 1.179 119.882 118.700 0.006 0.000 2.279 278 N HA -0.029 4.712 4.740 0.002 0.000 0.226 278 N C -0.147 175.302 175.510 -0.102 0.000 1.126 278 N CA 0.105 53.111 53.050 -0.073 0.000 0.846 278 N CB -0.600 37.908 38.487 0.034 0.000 1.050 278 N HN 0.077 nan 8.380 nan 0.000 0.502 279 N N 1.551 120.193 118.700 -0.097 0.000 2.444 279 N HA 0.009 4.750 4.740 0.002 0.000 0.255 279 N C 1.266 176.660 175.510 -0.193 0.000 1.255 279 N CA -0.006 53.008 53.050 -0.059 0.000 0.933 279 N CB 1.094 39.642 38.487 0.100 0.000 1.143 279 N HN 0.272 nan 8.380 nan 0.000 0.453 280 R N 1.109 121.409 120.500 -0.334 0.000 2.299 280 R HA 0.096 4.437 4.340 0.002 0.000 0.197 280 R C 0.384 176.353 176.300 -0.551 0.000 0.971 280 R CA 0.652 56.419 56.100 -0.555 0.000 1.030 280 R CB 0.158 29.955 30.300 -0.838 0.000 0.932 280 R HN 0.568 nan 8.270 nan 0.000 0.477 281 W N 0.739 122.072 121.300 0.055 0.000 2.846 281 W HA 0.368 5.030 4.660 0.002 0.000 0.391 281 W C 0.029 176.540 176.519 -0.013 0.000 1.011 281 W CA -0.449 56.943 57.345 0.078 0.000 1.832 281 W CB 0.514 30.118 29.460 0.239 0.000 1.151 281 W HN 0.010 nan 8.180 nan 0.000 0.582 282 L N 0.484 121.711 121.223 0.007 0.000 3.366 282 L HA 0.262 4.603 4.340 0.002 0.000 0.304 282 L C 1.914 178.533 176.870 -0.419 0.000 1.292 282 L CA -0.320 54.423 54.840 -0.161 0.000 1.012 282 L CB 0.164 42.117 42.059 -0.177 0.000 1.414 282 L HN -0.294 nan 8.230 nan 0.000 0.603 283 R N 0.131 120.392 120.500 -0.400 0.000 2.120 283 R HA -0.033 4.308 4.340 0.002 0.000 0.234 283 R C 1.368 177.280 176.300 -0.647 0.000 1.123 283 R CA 1.610 57.356 56.100 -0.590 0.000 0.975 283 R CB -0.529 29.571 30.300 -0.334 0.000 0.866 283 R HN 0.306 nan 8.270 nan 0.000 0.446 284 T N -0.351 114.001 114.554 -0.337 0.000 2.969 284 T HA 0.293 4.644 4.350 0.002 0.000 0.250 284 T C 1.020 175.693 174.700 -0.046 0.000 1.021 284 T CA -0.301 61.708 62.100 -0.152 0.000 1.003 284 T CB 0.422 69.253 68.868 -0.061 0.000 1.040 284 T HN -0.026 nan 8.240 nan 0.000 0.492 285 I N 2.823 123.346 120.570 -0.077 0.000 2.517 285 I HA 0.114 4.285 4.170 0.002 0.000 0.285 285 I C 0.409 176.599 176.117 0.122 0.000 1.106 285 I CA -0.009 61.306 61.300 0.024 0.000 1.402 285 I CB 0.621 38.613 38.000 -0.013 0.000 1.399 285 I HN 0.056 nan 8.210 nan 0.000 0.535 286 S N 4.870 120.694 115.700 0.207 0.000 2.617 286 S HA 0.452 4.923 4.470 0.002 0.000 0.269 286 S C -0.239 174.568 174.600 0.345 0.000 1.292 286 S CA -0.604 57.783 58.200 0.311 0.000 1.010 286 S CB 1.451 64.889 63.200 0.397 0.000 0.944 286 S HN 0.327 nan 8.310 nan 0.000 0.536 287 V N 3.566 123.742 119.914 0.436 0.000 2.444 287 V HA 0.408 4.529 4.120 0.002 0.000 0.294 287 V C -0.518 175.883 176.094 0.512 0.000 1.022 287 V CA -0.520 62.055 62.300 0.458 0.000 0.850 287 V CB 1.415 33.556 31.823 0.529 0.000 0.992 287 V HN 0.712 nan 8.190 nan 0.000 0.426 288 I N 5.884 126.740 120.570 0.477 0.000 2.291 288 I HA 0.276 4.447 4.170 0.002 0.000 0.290 288 I C -0.293 176.128 176.117 0.506 0.000 1.050 288 I CA -0.432 61.173 61.300 0.509 0.000 1.245 288 I CB 1.116 39.387 38.000 0.451 0.000 1.405 288 I HN 0.389 nan 8.210 nan 0.000 0.478 289 L N 7.588 129.033 121.223 0.369 0.000 2.313 289 L HA 0.319 4.660 4.340 0.002 0.000 0.282 289 L C -0.880 176.077 176.870 0.144 0.000 1.092 289 L CA 0.456 55.408 54.840 0.187 0.000 0.831 289 L CB 0.116 42.083 42.059 -0.153 0.000 1.159 289 L HN 0.286 nan 8.230 nan 0.000 0.442 290 F N 6.217 126.135 119.950 -0.053 0.000 2.318 290 F HA 0.343 4.872 4.527 0.002 0.000 0.356 290 F C -0.050 175.657 175.800 -0.156 0.000 1.109 290 F CA -0.582 57.370 58.000 -0.081 0.000 1.234 290 F CB 0.276 39.238 39.000 -0.064 0.000 1.545 290 F HN 0.275 nan 8.300 nan 0.000 0.534 291 L N 3.040 124.157 121.223 -0.176 0.000 2.699 291 L HA 0.013 4.354 4.340 0.002 0.000 0.283 291 L C 0.512 177.355 176.870 -0.044 0.000 1.166 291 L CA 0.102 54.831 54.840 -0.184 0.000 1.043 291 L CB -0.631 41.256 42.059 -0.286 0.000 1.369 291 L HN 0.456 nan 8.230 nan 0.000 0.462 292 N N 2.544 121.249 118.700 0.008 0.000 2.491 292 N HA 0.255 4.996 4.740 0.002 0.000 0.279 292 N C -0.191 175.341 175.510 0.036 0.000 1.236 292 N CA -0.567 52.511 53.050 0.046 0.000 0.982 292 N CB 0.663 39.186 38.487 0.059 0.000 1.194 292 N HN 0.320 nan 8.380 nan 0.000 0.582 293 K N -0.355 120.064 120.400 0.032 0.000 3.150 293 K HA -0.205 4.116 4.320 0.002 0.000 0.267 293 K C 0.199 176.824 176.600 0.041 0.000 1.028 293 K CA 0.131 56.434 56.287 0.026 0.000 0.753 293 K CB -0.772 31.741 32.500 0.021 0.000 1.288 293 K HN 0.517 nan 8.250 nan 0.000 0.473 294 Q N 0.812 120.641 119.800 0.048 0.000 2.119 294 Q HA -0.163 4.178 4.340 0.002 0.000 0.201 294 Q C 1.774 177.800 176.000 0.043 0.000 0.972 294 Q CA 2.212 58.050 55.803 0.057 0.000 0.847 294 Q CB -0.044 28.737 28.738 0.071 0.000 0.903 294 Q HN 0.685 nan 8.270 nan 0.000 0.433 295 D N 0.392 120.812 120.400 0.034 0.000 2.087 295 D HA -0.203 4.438 4.640 0.002 0.000 0.192 295 D C 2.077 178.401 176.300 0.040 0.000 0.993 295 D CA 1.020 55.039 54.000 0.031 0.000 0.828 295 D CB -0.810 40.003 40.800 0.022 0.000 0.968 295 D HN 0.234 nan 8.370 nan 0.000 0.448 296 L N -0.400 120.846 121.223 0.037 0.000 2.079 296 L HA -0.164 4.177 4.340 0.002 0.000 0.210 296 L C 2.746 179.652 176.870 0.060 0.000 1.081 296 L CA 0.669 55.534 54.840 0.042 0.000 0.752 296 L CB -0.446 41.628 42.059 0.026 0.000 0.896 296 L HN 0.083 nan 8.230 nan 0.000 0.433 297 L N 0.189 121.455 121.223 0.072 0.000 1.961 297 L HA -0.170 4.172 4.340 0.002 0.000 0.210 297 L C 2.711 179.633 176.870 0.086 0.000 1.072 297 L CA 2.153 57.056 54.840 0.104 0.000 0.749 297 L CB -0.872 41.236 42.059 0.082 0.000 0.889 297 L HN 0.144 nan 8.230 nan 0.000 0.432 298 A N -0.847 122.006 122.820 0.056 0.000 1.915 298 A HA -0.360 3.961 4.320 0.002 0.000 0.220 298 A C 2.344 179.960 177.584 0.053 0.000 1.198 298 A CA 2.384 54.447 52.037 0.043 0.000 0.647 298 A CB -0.980 18.038 19.000 0.030 0.000 0.825 298 A HN 0.688 nan 8.150 nan 0.000 0.456 299 E N -0.571 119.664 120.200 0.058 0.000 2.047 299 E HA -0.194 4.157 4.350 0.002 0.000 0.191 299 E C 2.111 178.752 176.600 0.069 0.000 0.987 299 E CA 1.295 57.731 56.400 0.060 0.000 0.799 299 E CB -0.128 29.610 29.700 0.063 0.000 0.752 299 E HN 0.609 nan 8.360 nan 0.000 0.449 300 K N 0.054 120.503 120.400 0.082 0.000 2.074 300 K HA -0.167 4.154 4.320 0.002 0.000 0.209 300 K C 2.146 178.833 176.600 0.145 0.000 1.048 300 K CA 1.477 57.827 56.287 0.105 0.000 0.926 300 K CB -0.080 32.500 32.500 0.133 0.000 0.713 300 K HN 0.057 nan 8.250 nan 0.000 0.444 301 V N 1.716 121.708 119.914 0.129 0.000 2.223 301 V HA -0.268 3.853 4.120 0.002 0.000 0.244 301 V C 2.306 178.443 176.094 0.072 0.000 1.045 301 V CA 1.696 64.045 62.300 0.082 0.000 1.000 301 V CB -0.429 31.410 31.823 0.026 0.000 0.635 301 V HN 0.274 nan 8.190 nan 0.000 0.445 302 L N 0.071 121.330 121.223 0.060 0.000 2.042 302 L HA -0.210 4.131 4.340 0.002 0.000 0.210 302 L C 2.723 179.626 176.870 0.055 0.000 1.076 302 L CA 1.702 56.573 54.840 0.052 0.000 0.749 302 L CB -0.806 41.280 42.059 0.044 0.000 0.893 302 L HN 0.383 nan 8.230 nan 0.000 0.432 303 A N -0.257 122.599 122.820 0.059 0.000 1.917 303 A HA -0.094 4.227 4.320 0.002 0.000 0.219 303 A C 1.809 179.429 177.584 0.060 0.000 1.182 303 A CA 1.513 53.584 52.037 0.056 0.000 0.633 303 A CB -1.047 17.986 19.000 0.055 0.000 0.819 303 A HN 0.618 nan 8.150 nan 0.000 0.448 304 G N -1.321 107.524 108.800 0.075 0.000 2.225 304 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 304 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 304 G C 0.617 175.567 174.900 0.083 0.000 1.060 304 G CA 0.927 46.077 45.100 0.083 0.000 0.833 304 G HN 0.593 nan 8.290 nan 0.000 0.498 305 K N 0.080 120.532 120.400 0.086 0.000 2.065 305 K HA 0.188 4.509 4.320 0.002 0.000 0.211 305 K C 1.775 178.442 176.600 0.112 0.000 1.025 305 K CA 0.963 57.297 56.287 0.078 0.000 0.948 305 K CB -0.160 32.372 32.500 0.052 0.000 0.798 305 K HN 0.625 nan 8.250 nan 0.000 0.450 306 S N 2.764 118.548 115.700 0.140 0.000 2.409 306 S HA 0.226 4.697 4.470 0.002 0.000 0.308 306 S C -0.089 174.735 174.600 0.373 0.000 1.080 306 S CA -0.772 57.575 58.200 0.245 0.000 1.081 306 S CB 0.589 63.937 63.200 0.246 0.000 1.009 306 S HN 0.016 nan 8.310 nan 0.000 0.502 307 K N 2.493 123.087 120.400 0.325 0.000 2.230 307 K HA 0.283 4.604 4.320 0.002 0.000 0.253 307 K C 1.343 178.213 176.600 0.450 0.000 1.008 307 K CA -0.314 56.154 56.287 0.301 0.000 0.910 307 K CB 0.483 33.096 32.500 0.188 0.000 0.994 307 K HN 0.620 nan 8.250 nan 0.000 0.495 308 I N 1.140 121.777 120.570 0.112 0.000 2.406 308 I HA -0.217 3.954 4.170 0.002 0.000 0.249 308 I C 2.217 178.465 176.117 0.218 0.000 1.122 308 I CA 0.973 62.221 61.300 -0.088 0.000 1.431 308 I CB -0.164 37.343 38.000 -0.821 0.000 1.087 308 I HN 0.623 nan 8.210 nan 0.000 0.424 309 E N 0.630 120.970 120.200 0.234 0.000 2.418 309 E HA -0.198 4.153 4.350 0.002 0.000 0.197 309 E C 0.773 177.480 176.600 0.178 0.000 1.026 309 E CA 0.939 57.509 56.400 0.283 0.000 0.862 309 E CB -0.393 29.489 29.700 0.304 0.000 0.799 309 E HN 0.481 nan 8.360 nan 0.000 0.518 310 D N -0.383 120.099 120.400 0.138 0.000 2.323 310 D HA -0.025 4.616 4.640 0.002 0.000 0.209 310 D C 0.819 176.952 176.300 -0.278 0.000 0.973 310 D CA 0.687 54.634 54.000 -0.089 0.000 0.874 310 D CB 0.066 40.755 40.800 -0.184 0.000 0.930 310 D HN 0.351 nan 8.370 nan 0.000 0.521 311 Y N -1.190 119.210 120.300 0.166 0.000 2.576 311 Y HA 0.201 4.752 4.550 0.002 0.000 0.282 311 Y C 0.594 176.451 175.900 -0.072 0.000 1.139 311 Y CA -0.163 57.982 58.100 0.075 0.000 1.265 311 Y CB 0.261 38.851 38.460 0.215 0.000 1.376 311 Y HN -0.248 nan 8.280 nan 0.000 0.511 312 F N 3.058 123.206 119.950 0.331 0.000 2.300 312 F HA 0.361 4.889 4.527 0.002 0.000 0.364 312 F C -1.811 174.141 175.800 0.254 0.000 1.090 312 F CA -2.865 55.300 58.000 0.274 0.000 1.200 312 F CB 0.922 40.115 39.000 0.322 0.000 1.493 312 F HN -0.075 nan 8.300 nan 0.000 0.518 313 P HA -0.205 nan 4.420 nan 0.000 0.222 313 P C 1.129 178.542 177.300 0.187 0.000 1.147 313 P CA 1.190 64.401 63.100 0.185 0.000 0.790 313 P CB 0.162 31.921 31.700 0.099 0.000 0.780 314 E N -0.451 119.908 120.200 0.264 0.000 2.472 314 E HA -0.171 4.180 4.350 0.002 0.000 0.200 314 E C 1.534 178.219 176.600 0.141 0.000 1.046 314 E CA 0.383 56.924 56.400 0.235 0.000 0.871 314 E CB -1.089 28.794 29.700 0.306 0.000 0.806 314 E HN 0.216 nan 8.360 nan 0.000 0.533 315 F N 2.203 122.032 119.950 -0.202 0.000 2.407 315 F HA 0.178 4.706 4.527 0.002 0.000 0.299 315 F C 2.237 177.872 175.800 -0.275 0.000 1.097 315 F CA 0.791 58.363 58.000 -0.714 0.000 1.422 315 F CB -0.168 38.322 39.000 -0.850 0.000 1.067 315 F HN 0.087 nan 8.300 nan 0.000 0.539 316 A N 0.307 123.008 122.820 -0.198 0.000 2.070 316 A HA -0.122 4.199 4.320 0.002 0.000 0.220 316 A C 2.206 179.651 177.584 -0.231 0.000 1.159 316 A CA 1.257 53.165 52.037 -0.215 0.000 0.656 316 A CB -0.395 18.570 19.000 -0.059 0.000 0.800 316 A HN 0.336 nan 8.150 nan 0.000 0.453 317 R N -2.583 117.813 120.500 -0.173 0.000 2.250 317 R HA 0.126 4.467 4.340 0.002 0.000 0.194 317 R C -0.004 176.221 176.300 -0.125 0.000 0.927 317 R CA -0.203 55.828 56.100 -0.114 0.000 1.052 317 R CB -0.557 29.727 30.300 -0.027 0.000 1.055 317 R HN 0.562 nan 8.270 nan 0.000 0.537 318 Y N 3.140 123.270 120.300 -0.284 0.000 2.526 318 Y HA -0.002 4.549 4.550 0.002 0.000 0.330 318 Y C 0.363 176.109 175.900 -0.257 0.000 1.156 318 Y CA 0.005 57.980 58.100 -0.208 0.000 1.419 318 Y CB 0.542 38.910 38.460 -0.152 0.000 1.250 318 Y HN 0.006 nan 8.280 nan 0.000 0.540 319 T N 1.874 115.946 114.554 -0.803 0.000 2.940 319 T HA 0.293 4.644 4.350 0.002 0.000 0.288 319 T C -0.120 174.030 174.700 -0.915 0.000 1.045 319 T CA -1.006 60.687 62.100 -0.678 0.000 1.018 319 T CB 1.348 69.997 68.868 -0.366 0.000 1.151 319 T HN 0.668 nan 8.240 nan 0.000 0.529 320 T N 3.078 117.354 114.554 -0.463 0.000 2.916 320 T HA 0.382 4.733 4.350 0.002 0.000 0.303 320 T C -1.999 172.549 174.700 -0.255 0.000 1.025 320 T CA -1.060 60.862 62.100 -0.296 0.000 1.142 320 T CB -0.279 68.487 68.868 -0.170 0.000 0.947 320 T HN 0.605 nan 8.240 nan 0.000 0.544 321 P HA 0.374 nan 4.420 nan 0.000 0.277 321 P C 0.372 177.596 177.300 -0.128 0.000 1.271 321 P CA -0.396 62.643 63.100 -0.102 0.000 0.795 321 P CB 0.806 32.524 31.700 0.030 0.000 1.101 322 E N 0.130 120.285 120.200 -0.075 0.000 2.276 322 E HA -0.072 4.279 4.350 0.002 0.000 0.193 322 E C 1.196 177.763 176.600 -0.054 0.000 0.983 322 E CA 0.686 57.044 56.400 -0.069 0.000 0.861 322 E CB -0.301 29.371 29.700 -0.046 0.000 0.817 322 E HN 0.615 nan 8.360 nan 0.000 0.485 323 D N 1.094 121.480 120.400 -0.023 0.000 2.378 323 D HA -0.030 4.612 4.640 0.002 0.000 0.227 323 D C 0.438 176.739 176.300 0.001 0.000 1.012 323 D CA 0.066 54.072 54.000 0.011 0.000 0.905 323 D CB -0.105 40.729 40.800 0.056 0.000 0.895 323 D HN -0.116 nan 8.370 nan 0.000 0.532 324 A N 1.417 124.157 122.820 -0.132 0.000 2.484 324 A HA 0.328 4.649 4.320 0.002 0.000 0.268 324 A C 0.625 178.090 177.584 -0.198 0.000 1.114 324 A CA -0.075 51.730 52.037 -0.388 0.000 0.780 324 A CB -0.251 18.279 19.000 -0.783 0.000 1.061 324 A HN 0.276 nan 8.150 nan 0.000 0.505 325 T N 2.566 117.110 114.554 -0.017 0.000 2.929 325 T HA 0.579 4.930 4.350 0.002 0.000 0.331 325 T C -2.445 172.278 174.700 0.037 0.000 1.120 325 T CA -1.563 60.552 62.100 0.026 0.000 0.973 325 T CB 0.487 69.405 68.868 0.084 0.000 1.036 325 T HN 0.433 nan 8.240 nan 0.000 0.502 326 P HA 0.311 nan 4.420 nan 0.000 0.274 326 P C 0.152 177.445 177.300 -0.012 0.000 1.237 326 P CA -0.604 62.475 63.100 -0.033 0.000 0.793 326 P CB 0.638 32.299 31.700 -0.064 0.000 0.977 327 E N 1.403 121.592 120.200 -0.019 0.000 2.383 327 E HA 0.141 4.492 4.350 0.002 0.000 0.264 327 E C -2.024 174.570 176.600 -0.009 0.000 1.050 327 E CA -1.543 54.852 56.400 -0.008 0.000 0.896 327 E CB -0.389 29.303 29.700 -0.012 0.000 0.982 327 E HN 0.285 nan 8.360 nan 0.000 0.424 328 P HA -0.016 nan 4.420 nan 0.000 0.257 328 P C 0.008 177.305 177.300 -0.005 0.000 1.189 328 P CA 0.765 63.863 63.100 -0.004 0.000 0.780 328 P CB -0.017 31.683 31.700 0.000 0.000 0.772 329 G N 2.503 111.298 108.800 -0.008 0.000 2.392 329 G HA2 -0.243 3.718 3.960 0.002 0.000 0.290 329 G HA3 -0.243 3.718 3.960 0.002 0.000 0.290 329 G C -0.293 174.603 174.900 -0.007 0.000 1.032 329 G CA -0.218 44.878 45.100 -0.007 0.000 1.269 329 G HN 0.668 nan 8.290 nan 0.000 0.511 330 E N 1.094 121.287 120.200 -0.012 0.000 2.199 330 E HA 0.348 4.699 4.350 0.002 0.000 0.265 330 E C -0.424 176.169 176.600 -0.011 0.000 0.882 330 E CA -1.017 55.376 56.400 -0.012 0.000 0.759 330 E CB 1.004 30.691 29.700 -0.021 0.000 1.148 330 E HN 0.149 nan 8.360 nan 0.000 0.412 331 D N 5.996 126.395 120.400 -0.002 0.000 2.586 331 D HA -0.055 4.586 4.640 0.002 0.000 0.234 331 D C -1.316 174.986 176.300 0.003 0.000 1.132 331 D CA -1.197 52.805 54.000 0.003 0.000 0.860 331 D CB 1.296 42.104 40.800 0.013 0.000 1.159 331 D HN 0.384 nan 8.370 nan 0.000 0.490 332 P HA -0.208 nan 4.420 nan 0.000 0.218 332 P C 1.112 178.428 177.300 0.026 0.000 1.150 332 P CA 1.358 64.455 63.100 -0.005 0.000 0.841 332 P CB 0.160 31.852 31.700 -0.012 0.000 0.784 333 R N -0.574 119.952 120.500 0.042 0.000 2.092 333 R HA -0.032 4.309 4.340 0.002 0.000 0.231 333 R C 2.330 178.678 176.300 0.079 0.000 1.119 333 R CA 1.127 57.275 56.100 0.080 0.000 0.970 333 R CB -1.188 29.156 30.300 0.074 0.000 0.864 333 R HN 0.138 nan 8.270 nan 0.000 0.440 334 V N 1.131 121.072 119.914 0.045 0.000 2.295 334 V HA -0.233 3.888 4.120 0.002 0.000 0.246 334 V C 2.247 178.367 176.094 0.043 0.000 1.049 334 V CA 2.292 64.609 62.300 0.030 0.000 1.024 334 V CB -0.783 31.046 31.823 0.010 0.000 0.648 334 V HN 0.390 nan 8.190 nan 0.000 0.447 335 T N -0.055 114.522 114.554 0.038 0.000 2.607 335 T HA -0.302 4.049 4.350 0.002 0.000 0.267 335 T C 2.020 176.830 174.700 0.185 0.000 1.049 335 T CA 1.949 64.087 62.100 0.063 0.000 1.162 335 T CB -0.387 68.461 68.868 -0.034 0.000 0.863 335 T HN 0.340 nan 8.240 nan 0.000 0.424 336 R N 0.940 121.542 120.500 0.171 0.000 2.119 336 R HA -0.179 4.163 4.340 0.002 0.000 0.246 336 R C 2.603 179.191 176.300 0.480 0.000 1.146 336 R CA 1.753 58.044 56.100 0.319 0.000 0.962 336 R CB -0.526 29.937 30.300 0.271 0.000 0.863 336 R HN 0.451 nan 8.270 nan 0.000 0.442 337 A N 1.738 124.721 122.820 0.271 0.000 1.854 337 A HA -0.180 4.141 4.320 0.002 0.000 0.214 337 A C 1.982 179.664 177.584 0.164 0.000 1.192 337 A CA 1.682 53.794 52.037 0.125 0.000 0.611 337 A CB -0.401 18.549 19.000 -0.084 0.000 0.832 337 A HN 0.520 nan 8.150 nan 0.000 0.442 338 K N -1.999 118.486 120.400 0.143 0.000 2.211 338 K HA -0.104 4.217 4.320 0.002 0.000 0.203 338 K C 1.584 178.349 176.600 0.275 0.000 1.050 338 K CA 1.548 57.922 56.287 0.146 0.000 0.945 338 K CB -0.459 32.053 32.500 0.021 0.000 0.732 338 K HN 0.469 nan 8.250 nan 0.000 0.451 339 Y N -0.056 120.385 120.300 0.236 0.000 2.516 339 Y HA -0.028 4.523 4.550 0.002 0.000 0.291 339 Y C 1.934 177.954 175.900 0.199 0.000 1.131 339 Y CA 0.419 58.707 58.100 0.314 0.000 1.281 339 Y CB 0.013 38.657 38.460 0.306 0.000 1.013 339 Y HN 0.107 nan 8.280 nan 0.000 0.554 340 F N 0.456 120.430 119.950 0.040 0.000 2.098 340 F HA -0.150 4.378 4.527 0.002 0.000 0.294 340 F C 1.883 177.505 175.800 -0.298 0.000 1.107 340 F CA 1.349 59.054 58.000 -0.492 0.000 1.234 340 F CB -0.746 38.069 39.000 -0.309 0.000 1.002 340 F HN -0.090 nan 8.300 nan 0.000 0.472 341 I N 0.324 120.670 120.570 -0.372 0.000 2.335 341 I HA -0.285 3.886 4.170 0.002 0.000 0.251 341 I C 2.703 178.700 176.117 -0.199 0.000 1.129 341 I CA 1.301 62.359 61.300 -0.403 0.000 1.402 341 I CB -0.595 37.294 38.000 -0.185 0.000 1.069 341 I HN 0.182 nan 8.210 nan 0.000 0.424 342 R N 1.157 121.580 120.500 -0.128 0.000 2.062 342 R HA -0.175 4.166 4.340 0.002 0.000 0.231 342 R C 1.749 177.956 176.300 -0.157 0.000 1.136 342 R CA 1.990 57.990 56.100 -0.167 0.000 0.948 342 R CB -0.117 30.066 30.300 -0.196 0.000 0.845 342 R HN 0.268 nan 8.270 nan 0.000 0.430 343 D N 0.553 120.869 120.400 -0.139 0.000 2.264 343 D HA -0.123 4.519 4.640 0.002 0.000 0.208 343 D C 1.722 177.883 176.300 -0.231 0.000 0.966 343 D CA 0.705 54.632 54.000 -0.122 0.000 0.864 343 D CB -0.104 40.690 40.800 -0.011 0.000 0.933 343 D HN 0.286 nan 8.370 nan 0.000 0.499 344 E N -0.143 119.815 120.200 -0.403 0.000 2.110 344 E HA -0.134 4.217 4.350 0.002 0.000 0.193 344 E C 1.859 178.145 176.600 -0.523 0.000 0.988 344 E CA 0.684 56.768 56.400 -0.528 0.000 0.804 344 E CB -0.237 28.978 29.700 -0.808 0.000 0.745 344 E HN 0.393 nan 8.360 nan 0.000 0.458 345 F N 0.200 119.882 119.950 -0.446 0.000 2.416 345 F HA 0.036 4.564 4.527 0.002 0.000 0.296 345 F C 2.280 177.788 175.800 -0.488 0.000 1.099 345 F CA 0.305 57.952 58.000 -0.588 0.000 1.427 345 F CB -0.088 38.369 39.000 -0.906 0.000 1.079 345 F HN -0.070 nan 8.300 nan 0.000 0.536 346 L N -0.547 120.549 121.223 -0.213 0.000 2.109 346 L HA -0.113 4.228 4.340 0.002 0.000 0.207 346 L C 2.491 179.254 176.870 -0.178 0.000 1.086 346 L CA 0.991 55.705 54.840 -0.209 0.000 0.760 346 L CB -0.407 41.561 42.059 -0.150 0.000 0.910 346 L HN -0.013 nan 8.230 nan 0.000 0.437 347 R N -0.042 120.372 120.500 -0.143 0.000 2.103 347 R HA -0.185 4.157 4.340 0.002 0.000 0.242 347 R C 2.149 178.386 176.300 -0.105 0.000 1.142 347 R CA 1.264 57.306 56.100 -0.098 0.000 0.960 347 R CB -0.349 29.900 30.300 -0.085 0.000 0.858 347 R HN 0.248 nan 8.270 nan 0.000 0.439 348 I N 0.725 121.213 120.570 -0.136 0.000 2.335 348 I HA -0.219 3.952 4.170 0.002 0.000 0.251 348 I C 2.389 178.327 176.117 -0.298 0.000 1.129 348 I CA 1.655 62.890 61.300 -0.109 0.000 1.402 348 I CB -1.066 36.940 38.000 0.010 0.000 1.069 348 I HN 0.226 nan 8.210 nan 0.000 0.424 349 S N -1.151 114.256 115.700 -0.489 0.000 2.502 349 S HA 0.017 4.488 4.470 0.002 0.000 0.215 349 S C 1.577 176.007 174.600 -0.282 0.000 1.009 349 S CA 0.246 57.799 58.200 -1.078 0.000 0.908 349 S CB -0.241 62.053 63.200 -1.511 0.000 0.801 349 S HN 0.340 nan 8.310 nan 0.000 0.505 350 T N 1.711 116.190 114.554 -0.126 0.000 3.148 350 T HA 0.439 4.790 4.350 0.002 0.000 0.253 350 T C 1.775 176.518 174.700 0.072 0.000 1.134 350 T CA 0.649 62.753 62.100 0.006 0.000 1.051 350 T CB -0.033 68.830 68.868 -0.007 0.000 0.959 350 T HN 0.566 nan 8.240 nan 0.000 0.525 351 A N 2.334 125.211 122.820 0.095 0.000 1.832 351 A HA 0.267 4.588 4.320 0.002 0.000 0.214 351 A C 1.697 179.388 177.584 0.179 0.000 1.242 351 A CA 0.690 52.801 52.037 0.122 0.000 0.603 351 A CB -0.553 18.510 19.000 0.105 0.000 0.902 351 A HN 0.531 nan 8.150 nan 0.000 0.455 352 S N -3.650 112.237 115.700 0.311 0.000 2.758 352 S HA 0.639 5.110 4.470 0.002 0.000 0.292 352 S C 0.924 175.663 174.600 0.232 0.000 1.131 352 S CA 0.361 58.699 58.200 0.231 0.000 0.997 352 S CB 1.363 64.663 63.200 0.166 0.000 1.111 352 S HN 2.075 nan 8.310 nan 0.000 0.552 353 G N 0.085 108.903 108.800 0.030 0.000 3.211 353 G HA2 -0.176 3.786 3.960 0.002 0.000 0.206 353 G HA3 -0.176 3.786 3.960 0.002 0.000 0.206 353 G C -0.313 174.552 174.900 -0.059 0.000 1.418 353 G CA 0.144 45.219 45.100 -0.042 0.000 0.958 353 G HN 1.217 nan 8.290 nan 0.000 0.567 354 D N 0.231 120.609 120.400 -0.037 0.000 2.746 354 D HA 0.163 4.804 4.640 0.002 0.000 0.241 354 D C 1.773 178.019 176.300 -0.090 0.000 1.140 354 D CA 2.945 56.923 54.000 -0.036 0.000 0.707 354 D CB -1.515 39.278 40.800 -0.012 0.000 1.034 354 D HN 2.222 nan 8.370 nan 0.000 0.423 355 G N -0.228 108.439 108.800 -0.221 0.000 2.189 355 G HA2 -0.482 3.479 3.960 0.002 0.000 0.267 355 G HA3 -0.482 3.479 3.960 0.002 0.000 0.267 355 G C 1.148 175.857 174.900 -0.319 0.000 0.975 355 G CA 0.982 45.894 45.100 -0.314 0.000 0.644 355 G HN 0.595 nan 8.290 nan 0.000 0.537 356 R N 0.292 120.652 120.500 -0.234 0.000 2.062 356 R HA 0.139 4.480 4.340 0.002 0.000 0.226 356 R C 1.361 177.593 176.300 -0.113 0.000 1.125 356 R CA 1.649 57.673 56.100 -0.128 0.000 0.966 356 R CB -0.063 30.172 30.300 -0.108 0.000 0.861 356 R HN 0.868 nan 8.270 nan 0.000 0.433 357 H N -4.185 114.616 119.070 -0.449 0.000 2.855 357 H HA 0.455 5.012 4.556 0.002 0.000 0.363 357 H C -1.463 173.561 175.328 -0.506 0.000 1.185 357 H CA -1.276 54.547 56.048 -0.376 0.000 1.174 357 H CB 1.147 30.686 29.762 -0.371 0.000 1.857 357 H HN -0.170 nan 8.280 nan 0.000 0.565 358 Y N -0.700 119.567 120.300 -0.055 0.000 2.581 358 Y HA 0.462 5.013 4.550 0.002 0.000 0.345 358 Y C -0.744 175.140 175.900 -0.028 0.000 1.036 358 Y CA -1.093 56.962 58.100 -0.076 0.000 1.042 358 Y CB 2.296 40.644 38.460 -0.186 0.000 1.289 358 Y HN 0.899 nan 8.280 nan 0.000 0.471 359 C N 2.181 121.501 119.300 0.033 0.000 2.417 359 C HA 0.714 5.175 4.460 0.002 0.000 0.324 359 C C -1.484 173.279 174.990 -0.378 0.000 1.240 359 C CA -0.804 58.188 59.018 -0.043 0.000 1.632 359 C CB -0.592 27.079 27.740 -0.115 0.000 2.241 359 C HN 0.737 nan 8.230 nan 0.000 0.499 360 Y N 5.019 125.376 120.300 0.095 0.000 2.426 360 Y HA 0.362 4.913 4.550 0.002 0.000 0.325 360 Y C -2.157 173.637 175.900 -0.175 0.000 0.989 360 Y CA -2.183 55.908 58.100 -0.015 0.000 1.284 360 Y CB 0.997 39.531 38.460 0.123 0.000 1.104 360 Y HN 0.569 nan 8.280 nan 0.000 0.481 361 P HA 0.166 nan 4.420 nan 0.000 0.276 361 P C -0.854 175.925 177.300 -0.868 0.000 1.230 361 P CA 0.254 63.051 63.100 -0.505 0.000 0.776 361 P CB 0.675 32.073 31.700 -0.502 0.000 0.888 362 H N 2.005 120.697 119.070 -0.630 0.000 2.966 362 H HA 0.260 4.817 4.556 0.002 0.000 0.347 362 H C -0.854 174.045 175.328 -0.714 0.000 1.048 362 H CA -0.333 55.334 56.048 -0.635 0.000 1.295 362 H CB 0.837 30.193 29.762 -0.677 0.000 1.744 362 H HN 0.272 nan 8.280 nan 0.000 0.513 363 F N 2.510 122.368 119.950 -0.154 0.000 2.390 363 F HA 0.306 4.834 4.527 0.002 0.000 0.361 363 F C 1.033 176.775 175.800 -0.098 0.000 1.124 363 F CA -0.365 57.552 58.000 -0.138 0.000 1.149 363 F CB 1.179 40.097 39.000 -0.136 0.000 1.160 363 F HN 0.328 nan 8.300 nan 0.000 0.501 364 T N -0.394 114.189 114.554 0.049 0.000 2.906 364 T HA 0.539 4.890 4.350 0.002 0.000 0.295 364 T C -1.258 173.475 174.700 0.054 0.000 1.061 364 T CA -0.939 61.177 62.100 0.026 0.000 1.000 364 T CB 1.637 70.495 68.868 -0.017 0.000 1.103 364 T HN 0.669 nan 8.240 nan 0.000 0.486 365 C N 2.587 121.914 119.300 0.045 0.000 2.534 365 C HA 0.769 5.230 4.460 0.002 0.000 0.309 365 C C 1.699 176.696 174.990 0.011 0.000 1.072 365 C CA 0.030 59.063 59.018 0.025 0.000 1.441 365 C CB -1.008 26.741 27.740 0.015 0.000 1.906 365 C HN 1.158 nan 8.230 nan 0.000 0.429 366 A N 3.226 126.051 122.820 0.009 0.000 2.019 366 A HA -0.083 4.238 4.320 0.002 0.000 0.219 366 A C 1.932 179.480 177.584 -0.059 0.000 1.164 366 A CA 2.384 54.412 52.037 -0.015 0.000 0.644 366 A CB -0.371 18.611 19.000 -0.030 0.000 0.805 366 A HN 1.596 nan 8.150 nan 0.000 0.449 367 V N -2.034 117.836 119.914 -0.073 0.000 2.871 367 V HA 0.016 4.137 4.120 0.002 0.000 0.256 367 V C 0.710 176.748 176.094 -0.093 0.000 1.082 367 V CA 1.011 63.245 62.300 -0.110 0.000 1.105 367 V CB -0.719 31.010 31.823 -0.157 0.000 0.713 367 V HN 0.429 nan 8.190 nan 0.000 0.473 368 D N 1.155 121.519 120.400 -0.060 0.000 2.336 368 D HA 0.177 4.818 4.640 0.002 0.000 0.249 368 D C 1.155 177.430 176.300 -0.041 0.000 1.213 368 D CA 0.426 54.401 54.000 -0.042 0.000 0.870 368 D CB 1.492 42.280 40.800 -0.021 0.000 1.076 368 D HN 0.223 nan 8.370 nan 0.000 0.483 369 T N 3.176 117.699 114.554 -0.051 0.000 2.962 369 T HA -0.102 4.250 4.350 0.002 0.000 0.270 369 T C 1.380 176.056 174.700 -0.040 0.000 1.088 369 T CA 0.748 62.812 62.100 -0.060 0.000 1.127 369 T CB 0.185 69.008 68.868 -0.076 0.000 0.883 369 T HN 0.460 nan 8.240 nan 0.000 0.493 370 E N 1.611 121.796 120.200 -0.025 0.000 2.107 370 E HA -0.060 4.291 4.350 0.002 0.000 0.191 370 E C 1.991 178.592 176.600 0.002 0.000 0.982 370 E CA 0.811 57.205 56.400 -0.011 0.000 0.809 370 E CB -0.518 29.178 29.700 -0.006 0.000 0.756 370 E HN 0.487 nan 8.360 nan 0.000 0.459 371 N N 0.520 119.222 118.700 0.004 0.000 2.216 371 N HA -0.097 4.644 4.740 0.002 0.000 0.183 371 N C 1.643 177.166 175.510 0.022 0.000 1.017 371 N CA 0.675 53.734 53.050 0.015 0.000 0.861 371 N CB 0.092 38.589 38.487 0.017 0.000 0.986 371 N HN -0.042 nan 8.380 nan 0.000 0.428 372 I N 0.975 121.558 120.570 0.021 0.000 2.286 372 I HA -0.120 4.051 4.170 0.002 0.000 0.245 372 I C 2.379 178.539 176.117 0.072 0.000 1.104 372 I CA 0.886 62.214 61.300 0.047 0.000 1.397 372 I CB -1.265 36.736 38.000 0.003 0.000 1.072 372 I HN 0.313 nan 8.210 nan 0.000 0.417 373 R N 1.196 121.718 120.500 0.038 0.000 2.080 373 R HA -0.226 4.115 4.340 0.002 0.000 0.236 373 R C 2.512 178.863 176.300 0.086 0.000 1.137 373 R CA 1.866 58.008 56.100 0.070 0.000 0.943 373 R CB -0.328 29.984 30.300 0.020 0.000 0.846 373 R HN 0.221 nan 8.270 nan 0.000 0.431 374 R N 0.587 121.115 120.500 0.047 0.000 2.112 374 R HA -0.160 4.181 4.340 0.002 0.000 0.242 374 R C 2.192 178.504 176.300 0.020 0.000 1.137 374 R CA 2.621 58.740 56.100 0.031 0.000 0.944 374 R CB -0.474 29.840 30.300 0.024 0.000 0.857 374 R HN 0.357 nan 8.270 nan 0.000 0.435 375 V N -2.111 117.811 119.914 0.013 0.000 2.649 375 V HA -0.045 4.076 4.120 0.002 0.000 0.248 375 V C 2.068 178.132 176.094 -0.050 0.000 1.054 375 V CA 1.251 63.506 62.300 -0.075 0.000 1.073 375 V CB -0.928 30.764 31.823 -0.219 0.000 0.699 375 V HN 0.289 nan 8.190 nan 0.000 0.463 376 F N 2.830 122.747 119.950 -0.056 0.000 2.293 376 F HA 0.039 4.567 4.527 0.002 0.000 0.300 376 F C 1.804 177.559 175.800 -0.074 0.000 1.086 376 F CA 1.640 59.617 58.000 -0.040 0.000 1.375 376 F CB -0.713 38.274 39.000 -0.021 0.000 1.045 376 F HN 0.250 nan 8.300 nan 0.000 0.516 377 N N -0.166 118.427 118.700 -0.177 0.000 2.080 377 N HA -0.218 4.523 4.740 0.002 0.000 0.189 377 N C 1.613 176.989 175.510 -0.224 0.000 1.036 377 N CA 1.112 54.021 53.050 -0.236 0.000 0.846 377 N CB -0.432 38.007 38.487 -0.080 0.000 1.015 377 N HN 0.149 nan 8.380 nan 0.000 0.423 378 D N 0.599 120.916 120.400 -0.140 0.000 2.239 378 D HA -0.150 4.491 4.640 0.002 0.000 0.202 378 D C 1.525 177.723 176.300 -0.171 0.000 0.993 378 D CA 0.749 54.688 54.000 -0.102 0.000 0.874 378 D CB -0.025 40.769 40.800 -0.009 0.000 0.922 378 D HN 0.334 nan 8.370 nan 0.000 0.464 379 C N -0.405 118.736 119.300 -0.264 0.000 2.544 379 C HA 0.129 4.590 4.460 0.002 0.000 0.280 379 C C 2.656 177.442 174.990 -0.340 0.000 1.295 379 C CA -0.093 58.755 59.018 -0.283 0.000 1.702 379 C CB -0.740 26.883 27.740 -0.195 0.000 2.090 379 C HN 0.362 nan 8.230 nan 0.000 0.493 380 R N 1.242 121.438 120.500 -0.507 0.000 2.096 380 R HA -0.214 4.127 4.340 0.002 0.000 0.240 380 R C 1.812 177.979 176.300 -0.222 0.000 1.139 380 R CA 2.319 58.193 56.100 -0.376 0.000 0.952 380 R CB -0.639 29.404 30.300 -0.428 0.000 0.854 380 R HN 0.632 nan 8.270 nan 0.000 0.436 381 D N 0.595 120.871 120.400 -0.207 0.000 2.106 381 D HA -0.190 4.451 4.640 0.002 0.000 0.191 381 D C 1.688 177.874 176.300 -0.189 0.000 0.997 381 D CA 1.457 55.360 54.000 -0.161 0.000 0.834 381 D CB -0.094 40.627 40.800 -0.132 0.000 0.956 381 D HN 0.201 nan 8.370 nan 0.000 0.448 382 I N -0.062 120.367 120.570 -0.236 0.000 2.614 382 I HA -0.137 4.034 4.170 0.002 0.000 0.258 382 I C 2.189 178.155 176.117 -0.252 0.000 1.189 382 I CA 0.325 61.446 61.300 -0.298 0.000 1.462 382 I CB -0.031 37.658 38.000 -0.517 0.000 1.092 382 I HN 0.188 nan 8.210 nan 0.000 0.442 383 I N 0.059 120.493 120.570 -0.226 0.000 2.163 383 I HA -0.276 3.895 4.170 0.002 0.000 0.240 383 I C 2.507 178.484 176.117 -0.234 0.000 1.081 383 I CA 1.170 62.338 61.300 -0.221 0.000 1.353 383 I CB -0.352 37.473 38.000 -0.292 0.000 1.054 383 I HN 0.270 nan 8.210 nan 0.000 0.407 384 Q N 0.319 119.981 119.800 -0.230 0.000 2.079 384 Q HA -0.218 4.123 4.340 0.002 0.000 0.200 384 Q C 2.220 178.073 176.000 -0.245 0.000 0.974 384 Q CA 1.305 57.005 55.803 -0.172 0.000 0.840 384 Q CB -0.512 28.157 28.738 -0.115 0.000 0.898 384 Q HN 0.473 nan 8.270 nan 0.000 0.430 385 R N 0.169 120.513 120.500 -0.259 0.000 2.080 385 R HA -0.091 4.250 4.340 0.002 0.000 0.236 385 R C 1.678 177.660 176.300 -0.530 0.000 1.137 385 R CA 1.447 57.350 56.100 -0.328 0.000 0.943 385 R CB 0.056 30.235 30.300 -0.201 0.000 0.846 385 R HN 0.118 nan 8.270 nan 0.000 0.431 386 M N 0.790 120.203 119.600 -0.312 0.000 2.628 386 M HA 0.036 4.517 4.480 0.002 0.000 0.232 386 M C -0.395 175.856 176.300 -0.083 0.000 1.128 386 M CA 0.531 55.731 55.300 -0.167 0.000 1.040 386 M CB -0.775 31.839 32.600 0.024 0.000 1.608 386 M HN 0.230 nan 8.290 nan 0.000 0.507 387 H N -0.565 118.524 119.070 0.031 0.000 2.756 387 H HA -0.145 4.412 4.556 0.002 0.000 0.315 387 H C -0.163 175.202 175.328 0.062 0.000 1.210 387 H CA 0.309 56.382 56.048 0.041 0.000 1.150 387 H CB -2.385 27.401 29.762 0.040 0.000 1.463 387 H HN 0.325 nan 8.280 nan 0.000 0.427 388 L N 0.000 121.297 121.223 0.124 0.000 2.949 388 L HA 0.000 4.341 4.340 0.002 0.000 0.249 388 L CA 0.000 54.920 54.840 0.134 0.000 0.813 388 L CB 0.000 42.124 42.059 0.109 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502