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 2gug_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILEXFFEGRP IRDEYLIVQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.680 177.584 0.160 0.000 1.274 1 A CA 0.000 52.175 52.037 0.229 0.000 0.836 1 A CB 0.000 19.138 19.000 0.231 0.000 0.831 2 K N 1.297 121.775 120.400 0.130 0.000 2.263 2 K HA 0.627 4.945 4.320 -0.004 0.000 0.272 2 K C -1.333 175.330 176.600 0.104 0.000 1.033 2 K CA -0.368 55.978 56.287 0.098 0.000 0.884 2 K CB 1.231 33.774 32.500 0.072 0.000 1.107 2 K HN 0.506 nan 8.250 nan 0.000 0.460 3 V N 6.090 126.064 119.914 0.100 0.000 2.370 3 V HA 0.280 4.397 4.120 -0.004 0.000 0.279 3 V C -0.717 175.429 176.094 0.087 0.000 1.029 3 V CA -0.896 61.462 62.300 0.097 0.000 0.870 3 V CB 1.082 32.972 31.823 0.111 0.000 0.984 3 V HN 0.638 nan 8.190 nan 0.000 0.451 4 L N 6.778 128.058 121.223 0.095 0.000 2.294 4 L HA 0.619 4.957 4.340 -0.004 0.000 0.283 4 L C -0.581 176.364 176.870 0.124 0.000 1.015 4 L CA 0.026 54.943 54.840 0.129 0.000 0.831 4 L CB 1.071 43.233 42.059 0.172 0.000 1.217 4 L HN 0.765 nan 8.230 nan 0.000 0.420 5 C N 6.029 125.382 119.300 0.089 0.000 2.293 5 C HA 0.746 5.203 4.460 -0.004 0.000 0.323 5 C C -0.399 174.600 174.990 0.016 0.000 1.240 5 C CA -0.514 58.526 59.018 0.038 0.000 1.497 5 C CB 0.430 28.185 27.740 0.025 0.000 2.171 5 C HN 0.650 nan 8.230 nan 0.000 0.465 6 V N 8.073 127.967 119.914 -0.033 0.000 2.394 6 V HA 0.547 4.665 4.120 -0.004 0.000 0.282 6 V C 0.054 176.143 176.094 -0.008 0.000 1.031 6 V CA -0.104 62.180 62.300 -0.026 0.000 0.881 6 V CB 1.284 33.005 31.823 -0.170 0.000 0.982 6 V HN 0.795 nan 8.190 nan 0.000 0.451 7 L N 4.248 125.462 121.223 -0.016 0.000 2.327 7 L HA 0.632 4.970 4.340 -0.004 0.000 0.258 7 L C -0.739 175.958 176.870 -0.289 0.000 1.024 7 L CA -1.077 53.650 54.840 -0.188 0.000 0.825 7 L CB 2.116 44.001 42.059 -0.291 0.000 1.386 7 L HN 0.685 nan 8.230 nan 0.000 0.417 8 Y N -1.849 118.249 120.300 -0.336 0.000 2.295 8 Y HA 0.411 4.959 4.550 -0.004 0.000 0.331 8 Y C 0.045 175.626 175.900 -0.531 0.000 1.311 8 Y CA -1.365 56.200 58.100 -0.890 0.000 1.430 8 Y CB -0.128 37.873 38.460 -0.765 0.000 1.339 8 Y HN 0.350 nan 8.280 nan 0.000 0.552 9 D N 1.031 121.236 120.400 -0.325 0.000 2.400 9 D HA 0.022 4.660 4.640 -0.004 0.000 0.238 9 D C -0.415 175.887 176.300 0.003 0.000 1.157 9 D CA 0.099 54.006 54.000 -0.156 0.000 0.889 9 D CB 0.411 41.097 40.800 -0.191 0.000 1.199 9 D HN 0.510 nan 8.370 nan 0.000 0.436 10 D N 0.852 121.259 120.400 0.012 0.000 2.361 10 D HA 0.150 4.788 4.640 -0.004 0.000 0.239 10 D C -1.985 174.336 176.300 0.035 0.000 1.200 10 D CA -0.790 53.257 54.000 0.077 0.000 0.915 10 D CB -0.248 40.609 40.800 0.095 0.000 1.170 10 D HN 0.079 nan 8.370 nan 0.000 0.444 11 P HA -0.059 nan 4.420 nan 0.000 0.268 11 P C 1.310 178.602 177.300 -0.012 0.000 1.208 11 P CA -0.290 62.806 63.100 -0.006 0.000 0.777 11 P CB 0.454 32.144 31.700 -0.017 0.000 0.875 12 V N -0.508 119.391 119.914 -0.026 0.000 2.439 12 V HA -0.249 3.869 4.120 -0.004 0.000 0.253 12 V C 1.170 177.254 176.094 -0.016 0.000 1.074 12 V CA 2.405 64.691 62.300 -0.022 0.000 1.076 12 V CB -1.403 30.404 31.823 -0.026 0.000 0.664 12 V HN 0.615 nan 8.190 nan 0.000 0.461 13 D N -0.080 120.308 120.400 -0.020 0.000 2.368 13 D HA 0.426 5.063 4.640 -0.004 0.000 0.218 13 D C 0.891 177.184 176.300 -0.013 0.000 1.112 13 D CA 0.531 54.520 54.000 -0.020 0.000 0.834 13 D CB 0.196 40.979 40.800 -0.029 0.000 0.953 13 D HN 1.153 nan 8.370 nan 0.000 0.505 14 G N -0.028 108.775 108.800 0.005 0.000 2.612 14 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.686 14 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.686 14 G C -1.187 173.752 174.900 0.064 0.000 1.274 14 G CA -0.877 44.247 45.100 0.040 0.000 0.849 14 G HN 0.172 nan 8.290 nan 0.000 0.595 15 Y N 2.228 122.513 120.300 -0.025 0.000 2.745 15 Y HA 0.416 4.964 4.550 -0.004 0.000 0.335 15 Y C -1.202 174.666 175.900 -0.053 0.000 1.212 15 Y CA -0.708 57.383 58.100 -0.015 0.000 1.535 15 Y CB 0.283 38.746 38.460 0.005 0.000 1.220 15 Y HN 0.486 nan 8.280 nan 0.000 0.531 16 P HA 0.125 nan 4.420 nan 0.000 0.268 16 P C -0.385 176.524 177.300 -0.651 0.000 1.205 16 P CA 0.004 62.732 63.100 -0.621 0.000 0.771 16 P CB 0.989 32.148 31.700 -0.902 0.000 0.858 17 K N -0.272 119.873 120.400 -0.424 0.000 2.329 17 K HA 0.080 4.397 4.320 -0.004 0.000 0.198 17 K C 0.836 177.284 176.600 -0.253 0.000 1.085 17 K CA 0.494 56.639 56.287 -0.237 0.000 0.961 17 K CB 0.279 32.725 32.500 -0.089 0.000 0.971 17 K HN 0.497 nan 8.250 nan 0.000 0.502 18 T N -0.185 114.172 114.554 -0.328 0.000 2.824 18 T HA 0.385 4.733 4.350 -0.004 0.000 0.280 18 T C -0.925 173.520 174.700 -0.425 0.000 0.995 18 T CA -0.619 61.339 62.100 -0.237 0.000 1.009 18 T CB 0.498 69.307 68.868 -0.099 0.000 0.955 18 T HN -0.057 nan 8.240 nan 0.000 0.452 19 Y N 1.837 122.105 120.300 -0.054 0.000 2.567 19 Y HA 0.624 5.171 4.550 -0.004 0.000 0.333 19 Y C 1.556 177.436 175.900 -0.034 0.000 1.106 19 Y CA -0.768 57.300 58.100 -0.054 0.000 1.157 19 Y CB 1.358 39.785 38.460 -0.054 0.000 1.277 19 Y HN 0.773 nan 8.280 nan 0.000 0.490 20 A N 1.533 124.442 122.820 0.148 0.000 1.972 20 A HA -0.069 4.248 4.320 -0.004 0.000 0.219 20 A C 0.661 178.283 177.584 0.064 0.000 1.169 20 A CA 1.444 53.524 52.037 0.072 0.000 0.635 20 A CB -0.488 18.546 19.000 0.057 0.000 0.810 20 A HN 0.721 nan 8.150 nan 0.000 0.446 21 R N -2.444 118.104 120.500 0.079 0.000 2.799 21 R HA 0.494 4.832 4.340 -0.004 0.000 0.270 21 R C -1.226 175.101 176.300 0.046 0.000 1.010 21 R CA -0.483 55.644 56.100 0.046 0.000 0.916 21 R CB 0.664 30.979 30.300 0.026 0.000 1.228 21 R HN -0.081 nan 8.270 nan 0.000 0.469 22 D N 0.046 120.463 120.400 0.027 0.000 2.289 22 D HA 0.018 4.655 4.640 -0.004 0.000 0.207 22 D C -0.254 176.046 176.300 0.001 0.000 0.966 22 D CA 1.285 55.298 54.000 0.022 0.000 0.868 22 D CB 0.109 40.919 40.800 0.017 0.000 0.943 22 D HN 0.648 nan 8.370 nan 0.000 0.514 23 D N -1.212 119.184 120.400 -0.007 0.000 2.838 23 D HA 0.359 4.997 4.640 -0.004 0.000 0.334 23 D C -1.057 175.231 176.300 -0.019 0.000 1.315 23 D CA -0.723 53.266 54.000 -0.018 0.000 0.917 23 D CB 0.980 41.770 40.800 -0.018 0.000 1.435 23 D HN -0.170 nan 8.370 nan 0.000 0.517 24 L N -0.461 120.749 121.223 -0.021 0.000 2.401 24 L HA 0.610 4.948 4.340 -0.004 0.000 0.266 24 L C -2.318 174.539 176.870 -0.022 0.000 0.991 24 L CA -1.932 52.896 54.840 -0.020 0.000 0.818 24 L CB 2.046 44.093 42.059 -0.019 0.000 1.321 24 L HN 0.327 nan 8.230 nan 0.000 0.413 25 P HA 0.065 nan 4.420 nan 0.000 0.267 25 P C -1.215 176.063 177.300 -0.037 0.000 1.201 25 P CA -0.252 62.832 63.100 -0.026 0.000 0.775 25 P CB 0.373 32.058 31.700 -0.024 0.000 0.854 26 K N 2.185 122.560 120.400 -0.042 0.000 2.276 26 K HA 0.419 4.737 4.320 -0.004 0.000 0.285 26 K C -0.202 176.352 176.600 -0.077 0.000 1.062 26 K CA 0.244 56.499 56.287 -0.054 0.000 0.918 26 K CB 0.130 32.603 32.500 -0.046 0.000 1.055 26 K HN 0.338 nan 8.250 nan 0.000 0.477 27 I N 2.226 122.735 120.570 -0.101 0.000 2.389 27 I HA 0.105 4.272 4.170 -0.004 0.000 0.288 27 I C 0.775 176.790 176.117 -0.170 0.000 0.999 27 I CA -0.554 60.651 61.300 -0.159 0.000 1.129 27 I CB 1.805 39.687 38.000 -0.198 0.000 1.288 27 I HN 0.657 nan 8.210 nan 0.000 0.444 28 D N 4.898 125.202 120.400 -0.160 0.000 2.077 28 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 28 D C 0.291 176.537 176.300 -0.090 0.000 0.983 28 D CA 1.852 55.806 54.000 -0.077 0.000 0.841 28 D CB 0.275 41.085 40.800 0.017 0.000 0.992 28 D HN 0.732 nan 8.370 nan 0.000 0.450 29 H N -3.761 115.176 119.070 -0.222 0.000 2.985 29 H HA 0.468 5.022 4.556 -0.004 0.000 0.360 29 H C -1.166 173.945 175.328 -0.362 0.000 1.221 29 H CA -1.089 54.795 56.048 -0.273 0.000 1.121 29 H CB 0.190 29.872 29.762 -0.133 0.000 1.854 29 H HN -0.139 nan 8.280 nan 0.000 0.551 30 Y N 0.238 120.453 120.300 -0.141 0.000 2.300 30 Y HA 0.319 4.866 4.550 -0.004 0.000 0.328 30 Y C -2.043 173.707 175.900 -0.250 0.000 1.270 30 Y CA -2.452 55.383 58.100 -0.441 0.000 1.352 30 Y CB 0.287 38.151 38.460 -0.992 0.000 1.286 30 Y HN 0.559 nan 8.280 nan 0.000 0.536 31 P HA 0.160 nan 4.420 nan 0.000 0.269 31 P C 0.684 178.057 177.300 0.122 0.000 1.215 31 P CA 1.131 64.272 63.100 0.068 0.000 0.780 31 P CB 0.705 32.463 31.700 0.096 0.000 0.898 32 G N 0.834 109.723 108.800 0.148 0.000 2.268 32 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.240 32 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.240 32 G C 0.852 175.809 174.900 0.095 0.000 1.010 32 G CA 0.355 45.536 45.100 0.135 0.000 0.618 32 G HN 1.106 nan 8.290 nan 0.000 0.516 33 G N -0.632 108.235 108.800 0.112 0.000 2.238 33 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.217 33 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.217 33 G C 0.304 175.227 174.900 0.039 0.000 0.996 33 G CA 1.133 46.229 45.100 -0.006 0.000 0.632 33 G HN 1.630 nan 8.290 nan 0.000 0.503 34 Q N 2.447 122.324 119.800 0.128 0.000 2.262 34 Q HA 0.371 4.708 4.340 -0.004 0.000 0.298 34 Q C 1.073 177.190 176.000 0.194 0.000 1.083 34 Q CA 0.885 56.798 55.803 0.183 0.000 0.962 34 Q CB 0.170 29.083 28.738 0.291 0.000 1.104 34 Q HN 0.632 nan 8.270 nan 0.000 0.376 35 T N 1.429 116.053 114.554 0.117 0.000 2.868 35 T HA 0.311 4.659 4.350 -0.004 0.000 0.292 35 T C 0.308 175.045 174.700 0.062 0.000 1.028 35 T CA -0.940 61.190 62.100 0.050 0.000 1.059 35 T CB 0.678 69.563 68.868 0.028 0.000 0.991 35 T HN 0.439 nan 8.240 nan 0.000 0.531 36 L N 2.317 123.484 121.223 -0.094 0.000 2.476 36 L HA 0.364 4.702 4.340 -0.004 0.000 0.255 36 L C -1.848 175.102 176.870 0.134 0.000 1.218 36 L CA -1.662 53.146 54.840 -0.053 0.000 0.819 36 L CB -0.724 41.206 42.059 -0.214 0.000 1.119 36 L HN 0.576 nan 8.230 nan 0.000 0.485 37 P HA 0.091 nan 4.420 nan 0.000 0.268 37 P C -0.755 176.630 177.300 0.143 0.000 1.208 37 P CA 0.002 63.254 63.100 0.254 0.000 0.777 37 P CB 0.285 32.136 31.700 0.252 0.000 0.875 38 T N -1.638 112.999 114.554 0.138 0.000 3.658 38 T HA 0.337 4.685 4.350 -0.004 0.000 0.245 38 T C -2.448 172.293 174.700 0.068 0.000 1.292 38 T CA -1.797 60.349 62.100 0.077 0.000 1.598 38 T CB -0.195 68.707 68.868 0.058 0.000 0.861 38 T HN 0.205 nan 8.240 nan 0.000 0.663 39 P HA 0.289 nan 4.420 nan 0.000 0.273 39 P C 0.529 177.826 177.300 -0.006 0.000 1.250 39 P CA -0.425 62.688 63.100 0.022 0.000 0.793 39 P CB 1.441 33.138 31.700 -0.006 0.000 1.011 40 K N -0.247 120.141 120.400 -0.020 0.000 2.211 40 K HA 0.165 4.483 4.320 -0.004 0.000 0.203 40 K C 0.907 177.486 176.600 -0.035 0.000 1.050 40 K CA 1.112 57.391 56.287 -0.013 0.000 0.945 40 K CB -0.052 32.452 32.500 0.006 0.000 0.732 40 K HN 0.598 nan 8.250 nan 0.000 0.451 41 A N 0.538 123.317 122.820 -0.068 0.000 2.566 41 A HA 0.572 4.889 4.320 -0.004 0.000 0.290 41 A C -1.626 175.881 177.584 -0.128 0.000 1.071 41 A CA -1.035 50.951 52.037 -0.086 0.000 0.658 41 A CB 0.810 19.777 19.000 -0.056 0.000 1.285 41 A HN 0.180 nan 8.150 nan 0.000 0.427 42 I N -2.160 118.290 120.570 -0.199 0.000 2.689 42 I HA 0.683 4.851 4.170 -0.004 0.000 0.299 42 I C -1.278 174.691 176.117 -0.246 0.000 1.059 42 I CA -0.744 60.376 61.300 -0.301 0.000 1.055 42 I CB 2.480 39.999 38.000 -0.802 0.000 1.243 42 I HN 0.366 nan 8.210 nan 0.000 0.425 43 D N 5.429 125.781 120.400 -0.081 0.000 2.755 43 D HA 0.288 4.926 4.640 -0.004 0.000 0.257 43 D C -0.673 175.688 176.300 0.102 0.000 1.291 43 D CA 0.305 54.312 54.000 0.011 0.000 0.836 43 D CB 0.193 41.054 40.800 0.101 0.000 1.059 43 D HN 0.493 nan 8.370 nan 0.000 0.486 44 F N -2.024 117.929 119.950 0.005 0.000 2.675 44 F HA 0.608 5.132 4.527 -0.004 0.000 0.324 44 F C -0.202 175.583 175.800 -0.025 0.000 1.106 44 F CA -1.194 56.804 58.000 -0.002 0.000 0.970 44 F CB 0.908 39.901 39.000 -0.012 0.000 1.385 44 F HN -0.422 nan 8.300 nan 0.000 0.489 45 T N 2.569 117.208 114.554 0.141 0.000 2.743 45 T HA 0.398 4.745 4.350 -0.004 0.000 0.292 45 T C -2.715 172.087 174.700 0.169 0.000 0.972 45 T CA -1.251 60.867 62.100 0.030 0.000 0.967 45 T CB 0.943 69.816 68.868 0.008 0.000 0.926 45 T HN 0.285 nan 8.240 nan 0.000 0.459 46 P HA 0.147 nan 4.420 nan 0.000 0.260 46 P C 1.002 178.308 177.300 0.009 0.000 1.172 46 P CA 1.129 64.337 63.100 0.180 0.000 0.760 46 P CB 0.275 32.010 31.700 0.057 0.000 0.773 47 G N 1.830 110.585 108.800 -0.075 0.000 2.238 47 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.217 47 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.217 47 G C 0.134 174.713 174.900 -0.536 0.000 0.996 47 G CA -0.488 44.481 45.100 -0.217 0.000 0.632 47 G HN 0.540 nan 8.290 nan 0.000 0.503 48 Q N -0.058 119.413 119.800 -0.548 0.000 2.394 48 Q HA 0.515 4.852 4.340 -0.004 0.000 0.248 48 Q C 0.111 175.855 176.000 -0.427 0.000 0.992 48 Q CA -0.527 54.785 55.803 -0.818 0.000 0.888 48 Q CB 1.472 30.040 28.738 -0.283 0.000 1.257 48 Q HN 0.375 nan 8.270 nan 0.000 0.462 49 L N 3.093 124.189 121.223 -0.212 0.000 2.369 49 L HA 0.062 4.399 4.340 -0.004 0.000 0.279 49 L C -0.302 176.618 176.870 0.083 0.000 1.108 49 L CA 0.968 55.822 54.840 0.023 0.000 0.852 49 L CB 0.133 42.293 42.059 0.168 0.000 1.169 49 L HN 0.706 nan 8.230 nan 0.000 0.452 50 L N 4.218 125.387 121.223 -0.090 0.000 2.717 50 L HA 0.326 4.663 4.340 -0.004 0.000 0.239 50 L C 1.769 178.538 176.870 -0.168 0.000 1.086 50 L CA 0.590 55.320 54.840 -0.183 0.000 0.897 50 L CB 0.147 41.934 42.059 -0.454 0.000 1.214 50 L HN 0.809 nan 8.230 nan 0.000 0.508 51 G N -0.333 108.357 108.800 -0.183 0.000 3.088 51 G HA2 0.037 3.994 3.960 -0.004 0.000 0.217 51 G HA3 0.037 3.994 3.960 -0.004 0.000 0.217 51 G C 0.546 174.863 174.900 -0.971 0.000 1.159 51 G CA 0.394 45.260 45.100 -0.390 0.000 0.760 51 G HN 0.304 nan 8.290 nan 0.000 0.550 52 S N -0.592 114.802 115.700 -0.509 0.000 2.690 52 S HA 0.416 4.884 4.470 -0.004 0.000 0.291 52 S C 1.715 176.170 174.600 -0.242 0.000 1.138 52 S CA 0.010 57.974 58.200 -0.393 0.000 1.013 52 S CB 1.615 64.836 63.200 0.036 0.000 1.053 52 S HN 0.586 nan 8.310 nan 0.000 0.539 53 V N 0.071 119.872 119.914 -0.188 0.000 2.250 53 V HA -0.209 3.908 4.120 -0.004 0.000 0.253 53 V C 2.000 177.991 176.094 -0.173 0.000 1.065 53 V CA 2.517 64.731 62.300 -0.144 0.000 1.039 53 V CB -1.937 29.828 31.823 -0.098 0.000 0.647 53 V HN 0.857 nan 8.190 nan 0.000 0.446 54 S N 0.968 116.538 115.700 -0.216 0.000 2.474 54 S HA 0.095 4.562 4.470 -0.004 0.000 0.235 54 S C 1.902 176.099 174.600 -0.673 0.000 0.997 54 S CA 1.090 59.006 58.200 -0.473 0.000 0.949 54 S CB -0.403 62.401 63.200 -0.659 0.000 0.766 54 S HN 0.931 nan 8.310 nan 0.000 0.517 55 G N 0.870 109.454 108.800 -0.361 0.000 2.430 55 G HA2 -0.043 3.914 3.960 -0.004 0.000 0.216 55 G HA3 -0.043 3.914 3.960 -0.004 0.000 0.216 55 G C 0.314 175.133 174.900 -0.135 0.000 1.146 55 G CA 0.266 45.273 45.100 -0.155 0.000 0.793 55 G HN 0.556 nan 8.290 nan 0.000 0.537 56 E N -0.840 119.276 120.200 -0.140 0.000 2.805 56 E HA -0.249 4.098 4.350 -0.004 0.000 0.266 56 E C 0.762 177.334 176.600 -0.047 0.000 1.092 56 E CA 0.419 56.770 56.400 -0.081 0.000 0.781 56 E CB -1.709 27.959 29.700 -0.054 0.000 1.379 56 E HN 0.492 nan 8.360 nan 0.000 0.433 57 L N -2.600 118.570 121.223 -0.089 0.000 4.269 57 L HA -0.352 3.986 4.340 -0.004 0.000 0.431 57 L C 1.162 177.994 176.870 -0.064 0.000 1.139 57 L CA 0.916 55.697 54.840 -0.099 0.000 0.982 57 L CB -2.138 39.910 42.059 -0.019 0.000 1.915 57 L HN 0.621 nan 8.230 nan 0.000 1.015 58 G N -0.599 108.192 108.800 -0.014 0.000 2.283 58 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.280 58 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.280 58 G C 0.665 175.686 174.900 0.202 0.000 1.029 58 G CA 0.562 45.749 45.100 0.145 0.000 0.840 58 G HN 0.475 nan 8.290 nan 0.000 0.505 59 L N -1.415 119.906 121.223 0.162 0.000 2.354 59 L HA 0.208 4.546 4.340 -0.004 0.000 0.212 59 L C 2.792 179.811 176.870 0.249 0.000 1.091 59 L CA 0.754 55.749 54.840 0.259 0.000 0.828 59 L CB -0.261 41.938 42.059 0.233 0.000 0.973 59 L HN 0.360 nan 8.230 nan 0.000 0.461 60 R N 1.387 121.972 120.500 0.140 0.000 2.094 60 R HA -0.256 4.081 4.340 -0.004 0.000 0.239 60 R C 2.340 178.686 176.300 0.078 0.000 1.137 60 R CA 2.141 58.292 56.100 0.084 0.000 0.943 60 R CB -0.128 30.198 30.300 0.043 0.000 0.850 60 R HN 0.171 nan 8.270 nan 0.000 0.433 61 K N -0.581 119.881 120.400 0.104 0.000 2.148 61 K HA -0.220 4.098 4.320 -0.004 0.000 0.204 61 K C 2.090 178.762 176.600 0.120 0.000 1.050 61 K CA 1.518 57.859 56.287 0.090 0.000 0.942 61 K CB -0.320 32.237 32.500 0.095 0.000 0.724 61 K HN 0.346 nan 8.250 nan 0.000 0.446 62 Y N 1.202 121.543 120.300 0.069 0.000 2.263 62 Y HA -0.070 4.477 4.550 -0.004 0.000 0.292 62 Y C 1.575 177.530 175.900 0.092 0.000 1.130 62 Y CA 1.140 59.288 58.100 0.080 0.000 1.179 62 Y CB -0.189 38.335 38.460 0.106 0.000 0.998 62 Y HN -0.028 nan 8.280 nan 0.000 0.532 63 L N 0.137 121.156 121.223 -0.339 0.000 2.072 63 L HA -0.124 4.214 4.340 -0.004 0.000 0.205 63 L C 2.378 179.124 176.870 -0.206 0.000 1.079 63 L CA 1.626 56.244 54.840 -0.370 0.000 0.752 63 L CB -0.477 41.526 42.059 -0.094 0.000 0.906 63 L HN 0.224 nan 8.230 nan 0.000 0.436 64 E N -0.236 119.896 120.200 -0.112 0.000 2.208 64 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 64 E C 2.205 178.730 176.600 -0.124 0.000 0.988 64 E CA 1.339 57.684 56.400 -0.092 0.000 0.828 64 E CB -0.003 29.674 29.700 -0.039 0.000 0.763 64 E HN 0.460 nan 8.360 nan 0.000 0.478 65 S N 0.596 116.228 115.700 -0.113 0.000 2.522 65 S HA 0.000 4.468 4.470 -0.004 0.000 0.227 65 S C 1.243 175.750 174.600 -0.157 0.000 0.986 65 S CA 0.397 58.541 58.200 -0.093 0.000 0.929 65 S CB 0.039 63.224 63.200 -0.025 0.000 0.769 65 S HN 0.138 nan 8.310 nan 0.000 0.529 66 N N 0.965 119.497 118.700 -0.279 0.000 2.238 66 N HA 0.222 4.959 4.740 -0.004 0.000 0.222 66 N C 0.857 175.964 175.510 -0.672 0.000 1.133 66 N CA 0.527 53.331 53.050 -0.410 0.000 0.854 66 N CB 0.807 39.044 38.487 -0.417 0.000 1.041 66 N HN 0.622 nan 8.380 nan 0.000 0.510 67 G N 1.348 109.879 108.800 -0.447 0.000 2.153 67 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.252 67 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.252 67 G C -0.035 174.625 174.900 -0.399 0.000 0.994 67 G CA 0.193 45.068 45.100 -0.375 0.000 0.698 67 G HN 0.455 nan 8.290 nan 0.000 0.521 68 H N -0.186 118.757 119.070 -0.211 0.000 2.495 68 H HA 0.583 5.137 4.556 -0.004 0.000 0.350 68 H C 0.257 175.521 175.328 -0.107 0.000 1.202 68 H CA 0.309 56.243 56.048 -0.189 0.000 1.322 68 H CB 1.134 30.714 29.762 -0.303 0.000 1.544 68 H HN 0.105 nan 8.280 nan 0.000 0.565 69 T N 2.204 116.807 114.554 0.083 0.000 2.867 69 T HA 0.313 4.660 4.350 -0.004 0.000 0.282 69 T C -0.293 174.442 174.700 0.058 0.000 1.000 69 T CA -0.590 61.538 62.100 0.047 0.000 1.042 69 T CB 0.693 69.585 68.868 0.040 0.000 0.973 69 T HN 0.175 nan 8.240 nan 0.000 0.465 70 L N 4.970 126.219 121.223 0.043 0.000 2.349 70 L HA 0.693 5.031 4.340 -0.004 0.000 0.278 70 L C -1.221 175.674 176.870 0.042 0.000 0.996 70 L CA -0.546 54.324 54.840 0.050 0.000 0.825 70 L CB 1.321 43.409 42.059 0.047 0.000 1.243 70 L HN 0.406 nan 8.230 nan 0.000 0.412 71 V N 5.859 125.804 119.914 0.052 0.000 2.417 71 V HA 0.629 4.747 4.120 -0.004 0.000 0.291 71 V C -0.423 175.704 176.094 0.056 0.000 1.024 71 V CA -0.636 61.694 62.300 0.051 0.000 0.861 71 V CB 1.816 33.675 31.823 0.061 0.000 0.985 71 V HN 0.532 nan 8.190 nan 0.000 0.436 72 V N 3.933 123.870 119.914 0.038 0.000 2.540 72 V HA 0.786 4.904 4.120 -0.004 0.000 0.302 72 V C -0.061 176.054 176.094 0.034 0.000 1.035 72 V CA -0.166 62.149 62.300 0.026 0.000 0.873 72 V CB 2.121 33.937 31.823 -0.013 0.000 0.992 72 V HN 0.982 nan 8.190 nan 0.000 0.428 73 T N 1.523 116.109 114.554 0.053 0.000 2.868 73 T HA 0.376 4.724 4.350 -0.004 0.000 0.306 73 T C 0.546 175.300 174.700 0.091 0.000 1.224 73 T CA 0.270 62.414 62.100 0.073 0.000 1.012 73 T CB 2.019 70.958 68.868 0.118 0.000 1.221 73 T HN 0.777 nan 8.240 nan 0.000 0.499 74 S N 1.071 116.835 115.700 0.106 0.000 2.540 74 S HA 0.226 4.694 4.470 -0.004 0.000 0.218 74 S C 0.189 175.019 174.600 0.384 0.000 0.977 74 S CA -0.165 58.167 58.200 0.221 0.000 0.918 74 S CB -0.059 63.145 63.200 0.007 0.000 0.806 74 S HN 0.676 nan 8.310 nan 0.000 0.496 75 D N 2.817 123.361 120.400 0.241 0.000 2.468 75 D HA 0.243 4.881 4.640 -0.004 0.000 0.218 75 D C 0.947 177.381 176.300 0.224 0.000 1.155 75 D CA -0.160 53.972 54.000 0.219 0.000 0.924 75 D CB 0.539 41.430 40.800 0.153 0.000 1.029 75 D HN 0.276 nan 8.370 nan 0.000 0.515 76 K N 1.843 122.357 120.400 0.190 0.000 2.481 76 K HA 0.142 4.459 4.320 -0.004 0.000 0.210 76 K C -0.647 176.048 176.600 0.157 0.000 1.161 76 K CA -0.196 56.190 56.287 0.166 0.000 1.023 76 K CB 0.274 32.711 32.500 -0.105 0.000 0.971 76 K HN 0.088 nan 8.250 nan 0.000 0.577 77 D N 1.616 122.065 120.400 0.083 0.000 2.359 77 D HA 0.546 5.184 4.640 -0.004 0.000 0.230 77 D C 0.198 176.535 176.300 0.062 0.000 1.118 77 D CA 1.129 55.158 54.000 0.049 0.000 0.844 77 D CB 1.115 41.898 40.800 -0.027 0.000 1.059 77 D HN 0.490 nan 8.370 nan 0.000 0.493 78 G N 3.629 112.470 108.800 0.069 0.000 2.655 78 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.680 78 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.680 78 G C -2.129 172.802 174.900 0.052 0.000 1.302 78 G CA -0.938 44.189 45.100 0.045 0.000 0.872 78 G HN 0.323 nan 8.290 nan 0.000 0.540 79 P HA 0.152 nan 4.420 nan 0.000 0.225 79 P C 0.815 178.122 177.300 0.011 0.000 1.156 79 P CA 1.324 64.431 63.100 0.012 0.000 0.787 79 P CB 0.208 31.910 31.700 0.003 0.000 0.802 80 D N -1.077 119.336 120.400 0.022 0.000 2.369 80 D HA 0.025 4.662 4.640 -0.004 0.000 0.211 80 D C 0.563 176.886 176.300 0.039 0.000 1.077 80 D CA 0.303 54.317 54.000 0.023 0.000 0.842 80 D CB 0.146 40.956 40.800 0.018 0.000 0.947 80 D HN 0.184 nan 8.370 nan 0.000 0.509 81 S N 0.248 115.984 115.700 0.060 0.000 2.558 81 S HA -0.013 4.455 4.470 -0.004 0.000 0.287 81 S C 1.764 176.417 174.600 0.089 0.000 1.321 81 S CA -0.593 57.664 58.200 0.095 0.000 1.048 81 S CB 1.606 64.894 63.200 0.148 0.000 0.844 81 S HN -0.094 nan 8.310 nan 0.000 0.512 82 V N 2.988 122.967 119.914 0.109 0.000 2.324 82 V HA -0.169 3.948 4.120 -0.004 0.000 0.250 82 V C 1.917 178.081 176.094 0.117 0.000 1.060 82 V CA 2.493 64.853 62.300 0.099 0.000 1.042 82 V CB -1.430 30.460 31.823 0.111 0.000 0.650 82 V HN 0.937 nan 8.190 nan 0.000 0.450 83 F N 1.571 121.547 119.950 0.044 0.000 2.102 83 F HA -0.185 4.339 4.527 -0.004 0.000 0.298 83 F C 2.356 178.175 175.800 0.031 0.000 1.105 83 F CA 2.239 60.264 58.000 0.040 0.000 1.239 83 F CB -0.474 38.555 39.000 0.048 0.000 0.991 83 F HN 0.196 nan 8.300 nan 0.000 0.474 84 E N 0.645 120.725 120.200 -0.200 0.000 2.048 84 E HA -0.280 4.067 4.350 -0.004 0.000 0.202 84 E C 2.287 178.764 176.600 -0.205 0.000 1.021 84 E CA 2.513 58.764 56.400 -0.249 0.000 0.825 84 E CB -0.255 29.402 29.700 -0.072 0.000 0.756 84 E HN 0.513 nan 8.360 nan 0.000 0.454 85 R N 0.023 120.464 120.500 -0.099 0.000 2.120 85 R HA -0.063 4.274 4.340 -0.004 0.000 0.234 85 R C 2.115 178.368 176.300 -0.079 0.000 1.123 85 R CA 1.355 57.413 56.100 -0.069 0.000 0.975 85 R CB -0.240 30.045 30.300 -0.025 0.000 0.866 85 R HN 0.183 nan 8.270 nan 0.000 0.446 86 E N 0.979 121.127 120.200 -0.087 0.000 2.385 86 E HA -0.063 4.285 4.350 -0.004 0.000 0.194 86 E C 1.950 178.497 176.600 -0.089 0.000 1.013 86 E CA 0.298 56.668 56.400 -0.050 0.000 0.866 86 E CB 0.035 29.742 29.700 0.011 0.000 0.832 86 E HN 0.292 nan 8.360 nan 0.000 0.500 87 L N 1.337 122.432 121.223 -0.214 0.000 2.201 87 L HA -0.124 4.213 4.340 -0.004 0.000 0.212 87 L C 2.342 179.133 176.870 -0.132 0.000 1.105 87 L CA 0.891 55.578 54.840 -0.255 0.000 0.775 87 L CB -0.137 41.587 42.059 -0.558 0.000 0.913 87 L HN 0.032 nan 8.230 nan 0.000 0.440 88 V N -1.604 118.248 119.914 -0.104 0.000 2.626 88 V HA -0.128 3.990 4.120 -0.004 0.000 0.252 88 V C 1.258 177.333 176.094 -0.031 0.000 1.067 88 V CA 1.840 64.102 62.300 -0.064 0.000 1.081 88 V CB -0.861 30.929 31.823 -0.054 0.000 0.686 88 V HN 0.757 nan 8.190 nan 0.000 0.468 89 D N 0.410 120.798 120.400 -0.020 0.000 2.479 89 D HA 0.355 4.993 4.640 -0.004 0.000 0.218 89 D C 0.796 177.108 176.300 0.020 0.000 1.177 89 D CA 0.337 54.340 54.000 0.005 0.000 0.830 89 D CB -0.055 40.752 40.800 0.012 0.000 1.014 89 D HN 0.649 nan 8.370 nan 0.000 0.503 90 A N 0.991 123.818 122.820 0.010 0.000 2.545 90 A HA 0.132 4.450 4.320 -0.004 0.000 0.253 90 A C 0.469 178.081 177.584 0.047 0.000 1.074 90 A CA -0.032 52.025 52.037 0.034 0.000 0.760 90 A CB 0.116 19.135 19.000 0.032 0.000 1.005 90 A HN -0.006 nan 8.150 nan 0.000 0.506 91 D N 0.818 121.263 120.400 0.075 0.000 2.317 91 D HA 0.165 4.802 4.640 -0.004 0.000 0.211 91 D C -0.070 176.252 176.300 0.036 0.000 0.966 91 D CA 1.126 55.182 54.000 0.094 0.000 0.876 91 D CB 0.123 41.028 40.800 0.175 0.000 0.927 91 D HN 0.248 nan 8.370 nan 0.000 0.519 92 V N 0.699 120.624 119.914 0.017 0.000 2.711 92 V HA 0.300 4.418 4.120 -0.004 0.000 0.304 92 V C -0.649 175.447 176.094 0.003 0.000 1.097 92 V CA -0.961 61.302 62.300 -0.062 0.000 0.906 92 V CB 2.586 34.358 31.823 -0.085 0.000 1.015 92 V HN -0.284 nan 8.190 nan 0.000 0.427 93 V N 5.974 125.886 119.914 -0.003 0.000 2.513 93 V HA 0.634 4.752 4.120 -0.004 0.000 0.299 93 V C -0.381 175.715 176.094 0.003 0.000 1.035 93 V CA -0.412 61.928 62.300 0.066 0.000 0.889 93 V CB 1.935 33.857 31.823 0.164 0.000 0.988 93 V HN 0.731 nan 8.190 nan 0.000 0.440 94 I N 3.878 124.451 120.570 0.005 0.000 2.647 94 I HA 0.763 4.931 4.170 -0.004 0.000 0.295 94 I C -0.339 175.738 176.117 -0.066 0.000 1.078 94 I CA -0.214 61.065 61.300 -0.034 0.000 1.048 94 I CB 2.393 40.377 38.000 -0.028 0.000 1.239 94 I HN 0.768 nan 8.210 nan 0.000 0.421 95 S N 3.896 119.536 115.700 -0.100 0.000 2.587 95 S HA 0.568 5.036 4.470 -0.004 0.000 0.269 95 S C -1.617 172.849 174.600 -0.223 0.000 1.154 95 S CA -1.042 57.060 58.200 -0.162 0.000 0.824 95 S CB 1.923 64.974 63.200 -0.249 0.000 1.118 95 S HN 0.599 nan 8.310 nan 0.000 0.462 96 Q N 0.439 120.107 119.800 -0.219 0.000 2.266 96 Q HA 0.460 4.798 4.340 -0.004 0.000 0.261 96 Q C -2.272 173.490 176.000 -0.396 0.000 0.985 96 Q CA -2.479 53.172 55.803 -0.254 0.000 0.873 96 Q CB 1.416 30.155 28.738 0.003 0.000 1.306 96 Q HN 0.372 nan 8.270 nan 0.000 0.447 97 P HA -0.150 nan 4.420 nan 0.000 0.223 97 P C -0.017 176.926 177.300 -0.595 0.000 1.144 97 P CA 1.294 63.991 63.100 -0.673 0.000 0.783 97 P CB 0.133 31.392 31.700 -0.734 0.000 0.771 98 F N -3.734 116.149 119.950 -0.112 0.000 2.710 98 F HA 0.112 4.636 4.527 -0.004 0.000 0.298 98 F C 1.270 177.240 175.800 0.284 0.000 1.137 98 F CA 0.339 58.291 58.000 -0.081 0.000 1.444 98 F CB -0.207 38.726 39.000 -0.111 0.000 1.111 98 F HN 0.021 nan 8.300 nan 0.000 0.580 99 W N 3.140 124.460 121.300 0.033 0.000 1.409 99 W HA 0.223 4.881 4.660 -0.004 0.000 0.317 99 W C -3.142 173.276 176.519 -0.169 0.000 0.947 99 W CA -1.640 55.714 57.345 0.015 0.000 1.333 99 W CB 1.069 30.620 29.460 0.152 0.000 1.459 99 W HN -0.229 nan 8.180 nan 0.000 0.409 100 P HA 0.235 nan 4.420 nan 0.000 0.279 100 P C -0.298 176.602 177.300 -0.667 0.000 1.239 100 P CA 0.098 62.803 63.100 -0.659 0.000 0.789 100 P CB 1.398 32.532 31.700 -0.943 0.000 0.933 101 A N 3.835 126.310 122.820 -0.575 0.000 2.506 101 A HA 0.299 4.617 4.320 -0.004 0.000 0.320 101 A C -0.586 176.838 177.584 -0.266 0.000 1.424 101 A CA -0.501 51.156 52.037 -0.632 0.000 1.044 101 A CB -0.997 17.353 19.000 -1.083 0.000 1.140 101 A HN 0.409 nan 8.150 nan 0.000 0.538 102 Y N 1.821 122.106 120.300 -0.026 0.000 2.729 102 Y HA 0.066 4.614 4.550 -0.004 0.000 0.331 102 Y C 0.709 176.695 175.900 0.144 0.000 1.208 102 Y CA 0.605 58.755 58.100 0.083 0.000 1.521 102 Y CB 0.350 38.832 38.460 0.037 0.000 1.233 102 Y HN 0.525 nan 8.280 nan 0.000 0.539 103 L N 5.207 126.548 121.223 0.196 0.000 2.657 103 L HA 0.167 4.504 4.340 -0.004 0.000 0.239 103 L C 0.596 177.525 176.870 0.099 0.000 1.215 103 L CA -0.622 54.300 54.840 0.138 0.000 1.161 103 L CB -0.492 41.591 42.059 0.040 0.000 1.436 103 L HN 0.705 nan 8.230 nan 0.000 0.414 104 T N -2.350 112.284 114.554 0.133 0.000 2.855 104 T HA 0.055 4.402 4.350 -0.004 0.000 0.322 104 T C -1.192 173.534 174.700 0.045 0.000 1.088 104 T CA -1.071 61.074 62.100 0.076 0.000 1.104 104 T CB 0.647 69.552 68.868 0.060 0.000 0.996 104 T HN 0.204 nan 8.240 nan 0.000 0.549 105 P HA -0.083 nan 4.420 nan 0.000 0.217 105 P C 1.111 178.418 177.300 0.012 0.000 1.150 105 P CA 1.179 64.288 63.100 0.015 0.000 0.832 105 P CB 0.102 31.808 31.700 0.011 0.000 0.787 106 E N 0.484 120.691 120.200 0.011 0.000 2.049 106 E HA -0.189 4.158 4.350 -0.004 0.000 0.198 106 E C 2.314 178.915 176.600 0.001 0.000 1.007 106 E CA 1.493 57.896 56.400 0.004 0.000 0.809 106 E CB -0.741 28.961 29.700 0.003 0.000 0.749 106 E HN 0.221 nan 8.360 nan 0.000 0.450 107 R N 0.013 120.521 120.500 0.013 0.000 2.096 107 R HA -0.059 4.278 4.340 -0.004 0.000 0.235 107 R C 2.391 178.686 176.300 -0.007 0.000 1.127 107 R CA 1.253 57.352 56.100 -0.003 0.000 0.968 107 R CB -0.384 29.938 30.300 0.036 0.000 0.861 107 R HN 0.195 nan 8.270 nan 0.000 0.440 108 I N 0.497 121.074 120.570 0.011 0.000 2.286 108 I HA -0.272 3.895 4.170 -0.004 0.000 0.248 108 I C 2.523 178.639 176.117 -0.002 0.000 1.115 108 I CA 1.080 62.384 61.300 0.006 0.000 1.392 108 I CB -0.388 37.618 38.000 0.009 0.000 1.065 108 I HN 0.211 nan 8.210 nan 0.000 0.418 109 A N 1.967 124.785 122.820 -0.003 0.000 1.859 109 A HA -0.277 4.040 4.320 -0.004 0.000 0.217 109 A C 2.249 179.827 177.584 -0.011 0.000 1.198 109 A CA 2.342 54.376 52.037 -0.005 0.000 0.629 109 A CB -0.666 18.331 19.000 -0.005 0.000 0.830 109 A HN 0.507 nan 8.150 nan 0.000 0.446 110 K N 0.045 120.433 120.400 -0.021 0.000 2.439 110 K HA 0.227 4.545 4.320 -0.004 0.000 0.197 110 K C 0.854 177.433 176.600 -0.035 0.000 1.041 110 K CA 0.715 56.984 56.287 -0.030 0.000 0.970 110 K CB -0.400 32.073 32.500 -0.044 0.000 0.773 110 K HN 0.327 nan 8.250 nan 0.000 0.479 111 A N 2.807 125.608 122.820 -0.032 0.000 3.037 111 A HA 0.086 4.404 4.320 -0.004 0.000 0.272 111 A C 0.860 178.440 177.584 -0.007 0.000 1.723 111 A CA -0.434 51.586 52.037 -0.029 0.000 1.413 111 A CB -0.140 18.845 19.000 -0.026 0.000 1.112 111 A HN 0.174 nan 8.150 nan 0.000 0.606 112 K N 0.489 120.885 120.400 -0.005 0.000 2.211 112 K HA -0.119 4.199 4.320 -0.004 0.000 0.203 112 K C 0.405 177.017 176.600 0.019 0.000 1.050 112 K CA 1.267 57.557 56.287 0.006 0.000 0.945 112 K CB 0.020 32.522 32.500 0.004 0.000 0.732 112 K HN 0.542 nan 8.250 nan 0.000 0.451 113 N N 0.789 119.502 118.700 0.022 0.000 2.412 113 N HA -0.005 4.732 4.740 -0.004 0.000 0.184 113 N C 0.041 175.582 175.510 0.052 0.000 1.101 113 N CA -0.009 53.066 53.050 0.042 0.000 0.881 113 N CB -0.012 38.503 38.487 0.047 0.000 0.969 113 N HN 0.008 nan 8.380 nan 0.000 0.459 114 L N 1.450 122.693 121.223 0.033 0.000 2.597 114 L HA 0.013 4.351 4.340 -0.004 0.000 0.271 114 L C 0.868 177.761 176.870 0.038 0.000 1.157 114 L CA 0.708 55.564 54.840 0.027 0.000 0.928 114 L CB 0.296 42.362 42.059 0.012 0.000 1.216 114 L HN 0.032 nan 8.230 nan 0.000 0.481 115 K N 4.245 124.676 120.400 0.050 0.000 2.365 115 K HA 0.262 4.579 4.320 -0.004 0.000 0.195 115 K C -0.663 175.927 176.600 -0.017 0.000 1.079 115 K CA -0.127 56.224 56.287 0.106 0.000 0.979 115 K CB 0.559 33.244 32.500 0.309 0.000 0.929 115 K HN 0.382 nan 8.250 nan 0.000 0.523 116 L N 0.596 121.702 121.223 -0.195 0.000 2.482 116 L HA 0.471 4.809 4.340 -0.004 0.000 0.269 116 L C -1.873 174.863 176.870 -0.223 0.000 0.967 116 L CA -0.643 53.976 54.840 -0.367 0.000 0.851 116 L CB 1.798 43.294 42.059 -0.937 0.000 1.242 116 L HN -0.014 nan 8.230 nan 0.000 0.404 117 A N 5.986 128.714 122.820 -0.154 0.000 2.258 117 A HA 0.699 5.017 4.320 -0.004 0.000 0.316 117 A C -1.278 176.237 177.584 -0.115 0.000 1.279 117 A CA -0.379 51.594 52.037 -0.108 0.000 0.876 117 A CB 0.586 19.534 19.000 -0.087 0.000 1.170 117 A HN 0.754 nan 8.150 nan 0.000 0.520 118 L N 2.917 124.079 121.223 -0.101 0.000 2.325 118 L HA 0.480 4.818 4.340 -0.004 0.000 0.281 118 L C -0.401 176.428 176.870 -0.068 0.000 1.004 118 L CA -0.256 54.521 54.840 -0.105 0.000 0.823 118 L CB 2.004 43.984 42.059 -0.132 0.000 1.236 118 L HN 0.679 nan 8.230 nan 0.000 0.415 119 T N 4.030 118.544 114.554 -0.066 0.000 2.728 119 T HA 0.397 4.745 4.350 -0.004 0.000 0.296 119 T C 0.236 174.830 174.700 -0.176 0.000 0.940 119 T CA -0.350 61.704 62.100 -0.077 0.000 1.013 119 T CB 1.150 70.001 68.868 -0.028 0.000 0.912 119 T HN 0.635 nan 8.240 nan 0.000 0.484 120 A N 3.562 126.240 122.820 -0.237 0.000 2.527 120 A HA 0.733 5.051 4.320 -0.004 0.000 0.313 120 A C 1.005 178.125 177.584 -0.773 0.000 1.410 120 A CA 0.196 52.019 52.037 -0.357 0.000 1.060 120 A CB -0.807 18.066 19.000 -0.211 0.000 1.137 120 A HN 1.257 nan 8.150 nan 0.000 0.542 121 G N 1.029 109.448 108.800 -0.635 0.000 2.278 121 G HA2 0.243 4.201 3.960 -0.004 0.000 0.265 121 G HA3 0.243 4.201 3.960 -0.004 0.000 0.265 121 G C -1.345 173.436 174.900 -0.198 0.000 1.329 121 G CA -0.722 44.111 45.100 -0.446 0.000 1.017 121 G HN 0.554 nan 8.290 nan 0.000 0.472 122 I N 2.188 122.670 120.570 -0.146 0.000 2.378 122 I HA 0.711 4.878 4.170 -0.004 0.000 0.291 122 I C 1.044 177.111 176.117 -0.082 0.000 0.992 122 I CA 0.824 62.073 61.300 -0.086 0.000 1.154 122 I CB 0.134 38.106 38.000 -0.047 0.000 1.315 122 I HN 2.287 nan 8.210 nan 0.000 0.448 123 G N 4.981 113.757 108.800 -0.041 0.000 2.549 123 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.404 123 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.404 123 G C -0.363 174.562 174.900 0.041 0.000 1.292 123 G CA -0.133 44.965 45.100 -0.004 0.000 0.935 123 G HN 1.085 nan 8.290 nan 0.000 0.512 124 S N -1.588 114.143 115.700 0.051 0.000 2.924 124 S HA 0.377 4.845 4.470 -0.004 0.000 0.244 124 S C 0.285 174.895 174.600 0.016 0.000 0.842 124 S CA 0.786 58.988 58.200 0.003 0.000 1.086 124 S CB 0.963 64.127 63.200 -0.059 0.000 1.295 124 S HN 0.500 nan 8.310 nan 0.000 0.500 125 D N 2.786 123.262 120.400 0.126 0.000 2.264 125 D HA -0.060 4.578 4.640 -0.004 0.000 0.208 125 D C 1.449 177.846 176.300 0.162 0.000 0.966 125 D CA 1.414 55.478 54.000 0.107 0.000 0.864 125 D CB -0.234 40.619 40.800 0.089 0.000 0.933 125 D HN 0.980 nan 8.370 nan 0.000 0.499 126 H N -2.021 117.038 119.070 -0.017 0.000 2.526 126 H HA 0.400 4.954 4.556 -0.004 0.000 0.274 126 H C -0.243 175.113 175.328 0.047 0.000 0.999 126 H CA -0.337 55.707 56.048 -0.007 0.000 1.157 126 H CB 0.161 29.600 29.762 -0.539 0.000 1.407 126 H HN -0.202 nan 8.280 nan 0.000 0.568 127 V N 1.549 121.271 119.914 -0.320 0.000 2.487 127 V HA 0.044 4.161 4.120 -0.004 0.000 0.298 127 V C -0.207 175.834 176.094 -0.087 0.000 1.028 127 V CA -1.118 61.019 62.300 -0.273 0.000 0.860 127 V CB 1.833 33.420 31.823 -0.394 0.000 0.991 127 V HN 0.433 nan 8.190 nan 0.000 0.427 128 D N 4.233 124.614 120.400 -0.032 0.000 2.344 128 D HA 0.160 4.797 4.640 -0.004 0.000 0.253 128 D C 0.891 177.182 176.300 -0.016 0.000 1.255 128 D CA -0.047 53.949 54.000 -0.006 0.000 0.894 128 D CB 1.234 42.040 40.800 0.010 0.000 1.067 128 D HN 0.476 nan 8.370 nan 0.000 0.492 129 L N 3.219 124.435 121.223 -0.011 0.000 2.109 129 L HA -0.165 4.172 4.340 -0.004 0.000 0.207 129 L C 2.481 179.350 176.870 -0.002 0.000 1.086 129 L CA 0.683 55.516 54.840 -0.012 0.000 0.760 129 L CB -0.265 41.792 42.059 -0.004 0.000 0.910 129 L HN 0.414 nan 8.230 nan 0.000 0.437 130 Q N 0.092 119.894 119.800 0.004 0.000 2.079 130 Q HA -0.146 4.191 4.340 -0.004 0.000 0.200 130 Q C 2.310 178.313 176.000 0.005 0.000 0.974 130 Q CA 1.877 57.684 55.803 0.006 0.000 0.840 130 Q CB -0.055 28.688 28.738 0.008 0.000 0.898 130 Q HN 0.325 nan 8.270 nan 0.000 0.430 131 S N 0.199 115.901 115.700 0.004 0.000 2.374 131 S HA -0.246 4.221 4.470 -0.004 0.000 0.227 131 S C 1.914 176.515 174.600 0.003 0.000 1.037 131 S CA 1.127 59.329 58.200 0.004 0.000 1.024 131 S CB -0.645 62.557 63.200 0.004 0.000 0.861 131 S HN 0.599 nan 8.310 nan 0.000 0.456 132 A N 1.451 124.269 122.820 -0.003 0.000 1.877 132 A HA -0.010 4.307 4.320 -0.004 0.000 0.216 132 A C 2.109 179.695 177.584 0.004 0.000 1.186 132 A CA 1.149 53.183 52.037 -0.005 0.000 0.620 132 A CB -0.673 18.317 19.000 -0.018 0.000 0.822 132 A HN 0.467 nan 8.150 nan 0.000 0.443 133 I N -0.147 120.426 120.570 0.005 0.000 2.226 133 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 133 I C 1.769 177.894 176.117 0.013 0.000 1.100 133 I CA 1.574 62.880 61.300 0.011 0.000 1.374 133 I CB -0.552 37.454 38.000 0.011 0.000 1.057 133 I HN 0.274 nan 8.210 nan 0.000 0.413 134 D N 0.829 121.235 120.400 0.010 0.000 2.144 134 D HA -0.159 4.478 4.640 -0.004 0.000 0.199 134 D C 1.993 178.300 176.300 0.012 0.000 0.984 134 D CA 1.169 55.176 54.000 0.010 0.000 0.834 134 D CB -0.192 40.614 40.800 0.008 0.000 0.955 134 D HN 0.157 nan 8.370 nan 0.000 0.465 135 R N 0.197 120.705 120.500 0.012 0.000 2.335 135 R HA 0.136 4.473 4.340 -0.004 0.000 0.223 135 R C -0.222 176.091 176.300 0.022 0.000 0.940 135 R CA -0.076 56.033 56.100 0.015 0.000 1.086 135 R CB -0.354 29.953 30.300 0.013 0.000 1.073 135 R HN 0.047 nan 8.270 nan 0.000 0.504 136 N N -1.063 117.651 118.700 0.024 0.000 2.721 136 N HA -0.162 4.576 4.740 -0.004 0.000 0.249 136 N C -1.351 174.185 175.510 0.044 0.000 1.072 136 N CA 0.693 53.763 53.050 0.033 0.000 0.710 136 N CB -0.883 37.626 38.487 0.036 0.000 0.993 136 N HN -0.048 nan 8.380 nan 0.000 0.547 137 V N 0.528 120.459 119.914 0.030 0.000 2.383 137 V HA 0.252 4.370 4.120 -0.004 0.000 0.275 137 V C 0.884 176.987 176.094 0.014 0.000 1.036 137 V CA -0.423 61.890 62.300 0.021 0.000 0.889 137 V CB 1.627 33.450 31.823 -0.000 0.000 0.985 137 V HN 0.180 nan 8.190 nan 0.000 0.459 138 T N 5.138 119.706 114.554 0.023 0.000 2.884 138 T HA 0.383 4.730 4.350 -0.004 0.000 0.298 138 T C -0.076 174.601 174.700 -0.038 0.000 0.998 138 T CA -0.060 62.048 62.100 0.015 0.000 1.124 138 T CB 1.068 69.972 68.868 0.061 0.000 0.931 138 T HN 0.392 nan 8.240 nan 0.000 0.531 139 V N 2.492 122.390 119.914 -0.026 0.000 2.495 139 V HA 0.826 4.943 4.120 -0.004 0.000 0.298 139 V C 0.076 176.153 176.094 -0.029 0.000 1.031 139 V CA -0.752 61.520 62.300 -0.048 0.000 0.871 139 V CB 1.289 33.082 31.823 -0.050 0.000 0.988 139 V HN 1.108 nan 8.190 nan 0.000 0.432 140 A N 4.394 127.186 122.820 -0.048 0.000 2.556 140 A HA 0.982 5.300 4.320 -0.004 0.000 0.294 140 A C -0.859 176.691 177.584 -0.057 0.000 1.091 140 A CA -0.679 51.345 52.037 -0.022 0.000 0.704 140 A CB 2.066 21.062 19.000 -0.006 0.000 1.300 140 A HN 0.944 nan 8.150 nan 0.000 0.406 141 E N -0.421 119.746 120.200 -0.055 0.000 2.416 141 E HA 0.615 4.962 4.350 -0.004 0.000 0.273 141 E C -1.503 174.971 176.600 -0.211 0.000 0.935 141 E CA -1.053 55.287 56.400 -0.100 0.000 0.784 141 E CB 1.836 31.511 29.700 -0.041 0.000 1.301 141 E HN 0.291 nan 8.360 nan 0.000 0.454 142 V N 2.025 121.807 119.914 -0.221 0.000 2.222 142 V HA 0.145 4.262 4.120 -0.004 0.000 0.253 142 V C -0.011 176.069 176.094 -0.024 0.000 1.210 142 V CA -0.528 61.606 62.300 -0.277 0.000 1.079 142 V CB -0.209 31.524 31.823 -0.151 0.000 1.265 142 V HN 0.705 nan 8.190 nan 0.000 0.494 143 T N 3.716 118.348 114.554 0.130 0.000 2.905 143 T HA 0.063 4.410 4.350 -0.004 0.000 0.299 143 T C 0.636 175.379 174.700 0.073 0.000 1.024 143 T CA 0.722 62.908 62.100 0.142 0.000 1.151 143 T CB -0.174 68.835 68.868 0.236 0.000 0.987 143 T HN 0.747 nan 8.240 nan 0.000 0.535 144 Y N -0.359 119.807 120.300 -0.224 0.000 4.929 144 Y HA -0.354 4.194 4.550 -0.004 0.000 0.253 144 Y C 2.093 177.642 175.900 -0.586 0.000 0.946 144 Y CA 0.640 58.404 58.100 -0.561 0.000 1.905 144 Y CB -2.238 35.516 38.460 -1.176 0.000 1.400 144 Y HN 0.956 nan 8.280 nan 0.000 0.531 145 C N 0.356 119.646 119.300 -0.018 0.000 2.419 145 C HA -0.023 4.435 4.460 -0.004 0.000 0.283 145 C C 1.640 176.792 174.990 0.270 0.000 1.373 145 C CA 1.401 60.550 59.018 0.218 0.000 1.781 145 C CB -0.855 27.066 27.740 0.303 0.000 1.886 145 C HN 0.769 nan 8.230 nan 0.000 0.520 146 N N -0.458 118.366 118.700 0.206 0.000 2.217 146 N HA 0.111 4.849 4.740 -0.004 0.000 0.239 146 N C 0.650 176.267 175.510 0.178 0.000 1.330 146 N CA 0.396 53.576 53.050 0.217 0.000 0.838 146 N CB -0.838 37.804 38.487 0.258 0.000 1.287 146 N HN 0.337 nan 8.380 nan 0.000 0.498 147 S N 0.740 116.542 115.700 0.169 0.000 2.368 147 S HA 0.013 4.481 4.470 -0.004 0.000 0.225 147 S C 1.618 176.329 174.600 0.186 0.000 1.030 147 S CA 0.663 58.942 58.200 0.132 0.000 0.999 147 S CB -0.076 63.151 63.200 0.046 0.000 0.844 147 S HN 0.266 nan 8.310 nan 0.000 0.459 148 I N 1.980 122.697 120.570 0.244 0.000 2.439 148 I HA -0.048 4.120 4.170 -0.004 0.000 0.251 148 I C 2.257 178.466 176.117 0.154 0.000 1.139 148 I CA 0.911 62.330 61.300 0.198 0.000 1.438 148 I CB -1.666 36.453 38.000 0.198 0.000 1.085 148 I HN 0.203 nan 8.210 nan 0.000 0.427 149 S N 1.038 116.828 115.700 0.151 0.000 2.356 149 S HA -0.118 4.349 4.470 -0.004 0.000 0.223 149 S C 2.271 176.945 174.600 0.123 0.000 1.032 149 S CA 1.202 59.473 58.200 0.118 0.000 1.005 149 S CB -0.519 62.739 63.200 0.097 0.000 0.867 149 S HN 0.253 nan 8.310 nan 0.000 0.449 150 V N 2.268 122.257 119.914 0.125 0.000 2.295 150 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 150 V C 2.733 178.918 176.094 0.152 0.000 1.049 150 V CA 1.682 64.062 62.300 0.133 0.000 1.024 150 V CB -1.343 30.558 31.823 0.129 0.000 0.648 150 V HN 0.552 nan 8.190 nan 0.000 0.447 151 A N -0.553 122.345 122.820 0.129 0.000 1.940 151 A HA -0.269 4.049 4.320 -0.004 0.000 0.219 151 A C 2.190 179.834 177.584 0.100 0.000 1.176 151 A CA 2.016 54.118 52.037 0.109 0.000 0.631 151 A CB -0.480 18.584 19.000 0.106 0.000 0.814 151 A HN 0.641 nan 8.150 nan 0.000 0.446 152 E N -1.790 118.481 120.200 0.118 0.000 2.150 152 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 152 E C 1.907 178.569 176.600 0.103 0.000 0.985 152 E CA 1.088 57.547 56.400 0.099 0.000 0.814 152 E CB -0.191 29.574 29.700 0.108 0.000 0.752 152 E HN 0.829 nan 8.360 nan 0.000 0.466 153 H N 0.023 119.113 119.070 0.034 0.000 2.357 153 H HA -0.067 4.487 4.556 -0.004 0.000 0.301 153 H C 1.966 177.296 175.328 0.003 0.000 1.082 153 H CA 1.248 57.313 56.048 0.027 0.000 1.342 153 H CB 0.053 29.845 29.762 0.050 0.000 1.389 153 H HN -0.073 nan 8.280 nan 0.000 0.511 154 V N -0.581 119.397 119.914 0.107 0.000 2.237 154 V HA -0.254 3.863 4.120 -0.004 0.000 0.245 154 V C 2.442 178.502 176.094 -0.056 0.000 1.046 154 V CA 1.730 64.041 62.300 0.019 0.000 1.007 154 V CB -0.652 31.193 31.823 0.036 0.000 0.638 154 V HN 0.285 nan 8.190 nan 0.000 0.445 155 V N -0.420 119.460 119.914 -0.057 0.000 2.343 155 V HA -0.368 3.750 4.120 -0.004 0.000 0.247 155 V C 2.356 178.349 176.094 -0.168 0.000 1.051 155 V CA 2.540 64.756 62.300 -0.141 0.000 1.036 155 V CB -0.667 31.073 31.823 -0.137 0.000 0.654 155 V HN 0.555 nan 8.190 nan 0.000 0.451 156 M N -0.896 118.633 119.600 -0.117 0.000 2.106 156 M HA -0.288 4.190 4.480 -0.004 0.000 0.259 156 M C 2.204 178.422 176.300 -0.137 0.000 1.068 156 M CA 2.205 57.433 55.300 -0.121 0.000 1.100 156 M CB -0.145 32.376 32.600 -0.131 0.000 1.351 156 M HN 0.282 nan 8.290 nan 0.000 0.404 157 M N -0.273 119.231 119.600 -0.160 0.000 2.132 157 M HA -0.166 4.312 4.480 -0.004 0.000 0.263 157 M C 2.017 178.231 176.300 -0.144 0.000 1.065 157 M CA 1.384 56.596 55.300 -0.146 0.000 1.122 157 M CB -0.362 32.146 32.600 -0.153 0.000 1.365 157 M HN 0.333 nan 8.290 nan 0.000 0.411 158 I N 0.340 120.809 120.570 -0.168 0.000 2.127 158 I HA -0.339 3.829 4.170 -0.004 0.000 0.241 158 I C 2.299 178.263 176.117 -0.254 0.000 1.075 158 I CA 1.528 62.700 61.300 -0.212 0.000 1.334 158 I CB -0.506 37.364 38.000 -0.217 0.000 1.040 158 I HN 0.295 nan 8.210 nan 0.000 0.405 159 L N 0.020 121.099 121.223 -0.240 0.000 1.989 159 L HA -0.229 4.109 4.340 -0.004 0.000 0.211 159 L C 2.749 179.536 176.870 -0.139 0.000 1.071 159 L CA 1.466 56.174 54.840 -0.219 0.000 0.749 159 L CB -0.571 41.363 42.059 -0.209 0.000 0.890 159 L HN 0.191 nan 8.230 nan 0.000 0.431 160 S N -0.082 115.578 115.700 -0.067 0.000 2.383 160 S HA -0.169 4.299 4.470 -0.004 0.000 0.229 160 S C 1.945 176.569 174.600 0.041 0.000 1.030 160 S CA 1.287 59.527 58.200 0.067 0.000 1.002 160 S CB -0.294 62.981 63.200 0.125 0.000 0.829 160 S HN 0.275 nan 8.310 nan 0.000 0.467 161 L N 0.631 121.816 121.223 -0.062 0.000 2.044 161 L HA -0.037 4.301 4.340 -0.004 0.000 0.205 161 L C 2.331 179.098 176.870 -0.172 0.000 1.075 161 L CA 0.869 55.680 54.840 -0.048 0.000 0.747 161 L CB -0.516 41.500 42.059 -0.072 0.000 0.903 161 L HN 0.197 nan 8.230 nan 0.000 0.435 162 V N -0.100 119.540 119.914 -0.457 0.000 2.427 162 V HA -0.210 3.907 4.120 -0.004 0.000 0.248 162 V C 2.194 178.225 176.094 -0.104 0.000 1.051 162 V CA 1.594 63.579 62.300 -0.526 0.000 1.048 162 V CB -0.569 30.946 31.823 -0.513 0.000 0.666 162 V HN 0.429 nan 8.190 nan 0.000 0.456 163 R N 0.035 120.498 120.500 -0.062 0.000 2.317 163 R HA 0.146 4.484 4.340 -0.004 0.000 0.208 163 R C 0.765 177.110 176.300 0.075 0.000 0.914 163 R CA 0.251 56.348 56.100 -0.004 0.000 1.060 163 R CB -0.273 30.002 30.300 -0.042 0.000 1.015 163 R HN 0.488 nan 8.270 nan 0.000 0.498 164 N N 0.136 118.918 118.700 0.137 0.000 2.740 164 N HA -0.268 4.469 4.740 -0.004 0.000 0.248 164 N C 0.284 175.950 175.510 0.260 0.000 1.062 164 N CA 0.247 53.433 53.050 0.227 0.000 0.704 164 N CB -1.211 37.426 38.487 0.249 0.000 0.968 164 N HN 0.334 nan 8.380 nan 0.000 0.547 165 Y N 0.226 120.565 120.300 0.064 0.000 2.145 165 Y HA -0.032 4.515 4.550 -0.005 0.000 0.286 165 Y C 1.743 177.699 175.900 0.092 0.000 1.145 165 Y CA 2.065 60.198 58.100 0.055 0.000 1.148 165 Y CB -0.474 37.991 38.460 0.008 0.000 0.981 165 Y HN 0.403 nan 8.280 nan 0.000 0.507 166 L N -0.041 121.202 121.223 0.033 0.000 1.976 166 L HA -0.166 4.171 4.340 -0.004 0.000 0.209 166 L C -0.181 176.682 176.870 -0.011 0.000 1.071 166 L CA 1.558 56.337 54.840 -0.102 0.000 0.746 166 L CB -2.023 40.005 42.059 -0.051 0.000 0.890 166 L HN 0.110 nan 8.230 nan 0.000 0.432 167 P HA -0.138 nan 4.420 nan 0.000 0.216 167 P C 1.715 179.090 177.300 0.124 0.000 1.150 167 P CA 1.480 64.600 63.100 0.034 0.000 0.843 167 P CB 0.021 31.805 31.700 0.140 0.000 0.787 168 S N -1.498 114.341 115.700 0.231 0.000 2.368 168 S HA -0.222 4.246 4.470 -0.004 0.000 0.225 168 S C 1.927 176.661 174.600 0.222 0.000 1.030 168 S CA 1.538 59.914 58.200 0.293 0.000 0.999 168 S CB -1.214 62.139 63.200 0.255 0.000 0.844 168 S HN 0.335 nan 8.310 nan 0.000 0.459 169 H N 1.499 120.588 119.070 0.032 0.000 2.389 169 H HA 0.024 4.578 4.556 -0.004 0.000 0.299 169 H C 2.114 177.418 175.328 -0.040 0.000 1.081 169 H CA 1.518 57.538 56.048 -0.046 0.000 1.345 169 H CB -0.109 29.482 29.762 -0.285 0.000 1.393 169 H HN 0.101 nan 8.280 nan 0.000 0.520 170 E N 0.036 120.154 120.200 -0.137 0.000 2.085 170 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 170 E C 2.091 178.561 176.600 -0.216 0.000 0.994 170 E CA 1.113 57.371 56.400 -0.236 0.000 0.801 170 E CB -0.613 28.919 29.700 -0.279 0.000 0.743 170 E HN 0.625 nan 8.360 nan 0.000 0.453 171 W N 0.793 122.049 121.300 -0.073 0.000 2.338 171 W HA -0.177 4.480 4.660 -0.004 0.000 0.304 171 W C 2.493 178.982 176.519 -0.051 0.000 1.212 171 W CA 1.329 58.646 57.345 -0.046 0.000 1.264 171 W CB -0.283 29.154 29.460 -0.039 0.000 1.142 171 W HN 0.097 nan 8.180 nan 0.000 0.512 172 A N -0.021 122.867 122.820 0.113 0.000 1.872 172 A HA -0.141 4.176 4.320 -0.004 0.000 0.214 172 A C 1.968 179.540 177.584 -0.022 0.000 1.187 172 A CA 1.430 53.506 52.037 0.066 0.000 0.614 172 A CB -0.824 18.201 19.000 0.041 0.000 0.826 172 A HN 0.243 nan 8.150 nan 0.000 0.442 173 R N 0.023 120.396 120.500 -0.212 0.000 2.091 173 R HA -0.106 4.231 4.340 -0.004 0.000 0.238 173 R C 0.844 177.098 176.300 -0.077 0.000 1.136 173 R CA 1.698 57.679 56.100 -0.198 0.000 0.959 173 R CB -0.172 29.930 30.300 -0.329 0.000 0.856 173 R HN 0.393 nan 8.270 nan 0.000 0.437 174 K N -0.825 119.542 120.400 -0.054 0.000 2.596 174 K HA 0.105 4.422 4.320 -0.004 0.000 0.211 174 K C 0.539 177.177 176.600 0.064 0.000 1.046 174 K CA 0.431 56.709 56.287 -0.014 0.000 1.202 174 K CB 0.687 33.148 32.500 -0.064 0.000 0.925 174 K HN 0.477 nan 8.250 nan 0.000 0.486 175 G N 0.510 109.363 108.800 0.087 0.000 2.245 175 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.264 175 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.264 175 G C 0.597 175.609 174.900 0.188 0.000 0.985 175 G CA 0.059 45.230 45.100 0.117 0.000 0.625 175 G HN 0.560 nan 8.290 nan 0.000 0.536 176 G N -1.923 107.039 108.800 0.270 0.000 2.631 176 G HA2 0.378 4.335 3.960 -0.004 0.000 0.271 176 G HA3 0.378 4.335 3.960 -0.004 0.000 0.271 176 G C 0.628 175.766 174.900 0.395 0.000 1.302 176 G CA 0.611 45.929 45.100 0.363 0.000 1.002 176 G HN 0.621 nan 8.290 nan 0.000 0.519 177 W N -1.262 120.050 121.300 0.020 0.000 5.014 177 W HA -0.003 4.657 4.660 0.000 0.000 0.183 177 W C 0.068 176.479 176.519 -0.179 0.000 1.511 177 W CA 0.298 57.619 57.345 -0.039 0.000 2.181 177 W CB 0.150 29.584 29.460 -0.043 0.000 0.906 177 W HN 0.592 nan 8.180 nan 0.000 0.985 178 N N 1.611 120.217 118.700 -0.156 0.000 2.714 178 N HA -0.263 4.474 4.740 -0.004 0.000 0.252 178 N C 0.444 175.636 175.510 -0.530 0.000 1.014 178 N CA 1.158 53.898 53.050 -0.517 0.000 0.735 178 N CB -1.617 36.123 38.487 -1.245 0.000 0.924 178 N HN 0.247 nan 8.380 nan 0.000 0.540 179 I N -0.763 119.573 120.570 -0.390 0.000 2.143 179 I HA -0.400 3.768 4.170 -0.004 0.000 0.245 179 I C 2.362 178.339 176.117 -0.233 0.000 1.068 179 I CA 2.050 63.157 61.300 -0.321 0.000 1.326 179 I CB -0.291 37.573 38.000 -0.227 0.000 1.028 179 I HN 0.589 nan 8.210 nan 0.000 0.412 180 A N -0.062 122.643 122.820 -0.193 0.000 2.015 180 A HA -0.182 4.136 4.320 -0.004 0.000 0.219 180 A C 1.959 179.465 177.584 -0.129 0.000 1.163 180 A CA 1.675 53.632 52.037 -0.133 0.000 0.646 180 A CB -0.478 18.465 19.000 -0.095 0.000 0.806 180 A HN 0.435 nan 8.150 nan 0.000 0.448 181 D N -0.186 120.074 120.400 -0.233 0.000 2.123 181 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 181 D C 2.041 178.338 176.300 -0.006 0.000 0.976 181 D CA 1.454 55.361 54.000 -0.155 0.000 0.831 181 D CB -0.400 40.109 40.800 -0.486 0.000 0.974 181 D HN 0.456 nan 8.370 nan 0.000 0.469 182 C N 0.931 120.153 119.300 -0.130 0.000 2.413 182 C HA -0.124 4.334 4.460 -0.004 0.000 0.277 182 C C 2.856 177.871 174.990 0.042 0.000 1.228 182 C CA 1.156 60.199 59.018 0.042 0.000 1.731 182 C CB -0.967 26.743 27.740 -0.050 0.000 2.042 182 C HN 0.330 nan 8.230 nan 0.000 0.468 183 V N 0.213 120.102 119.914 -0.042 0.000 3.650 183 V HA 0.126 4.243 4.120 -0.004 0.000 0.271 183 V C 1.864 177.890 176.094 -0.113 0.000 1.281 183 V CA 1.495 63.748 62.300 -0.079 0.000 1.120 183 V CB -0.804 30.955 31.823 -0.107 0.000 0.856 183 V HN 0.552 nan 8.190 nan 0.000 0.443 184 S N -0.218 115.456 115.700 -0.044 0.000 2.607 184 S HA -0.035 4.433 4.470 -0.004 0.000 0.224 184 S C 1.231 175.835 174.600 0.007 0.000 0.969 184 S CA 1.180 59.359 58.200 -0.035 0.000 0.927 184 S CB -0.808 62.403 63.200 0.020 0.000 0.772 184 S HN 0.867 nan 8.310 nan 0.000 0.533 185 H N 0.200 119.195 119.070 -0.124 0.000 2.750 185 H HA 0.646 5.200 4.556 -0.004 0.000 0.252 185 H C -0.038 175.148 175.328 -0.236 0.000 1.176 185 H CA 0.117 56.072 56.048 -0.155 0.000 0.987 185 H CB 0.341 30.061 29.762 -0.070 0.000 1.810 185 H HN 0.450 nan 8.280 nan 0.000 0.630 186 A N 0.868 123.475 122.820 -0.355 0.000 2.304 186 A HA 0.600 4.917 4.320 -0.004 0.000 0.323 186 A C -1.514 175.729 177.584 -0.569 0.000 1.195 186 A CA -0.349 51.513 52.037 -0.291 0.000 0.826 186 A CB 0.403 19.329 19.000 -0.124 0.000 1.184 186 A HN 0.392 nan 8.150 nan 0.000 0.496 187 Y N 0.364 120.634 120.300 -0.050 0.000 2.605 187 Y HA 0.403 4.950 4.550 -0.003 0.000 0.343 187 Y C -0.212 175.656 175.900 -0.052 0.000 1.036 187 Y CA -0.970 57.102 58.100 -0.046 0.000 1.065 187 Y CB 1.534 39.971 38.460 -0.038 0.000 1.288 187 Y HN 0.612 nan 8.280 nan 0.000 0.481 188 D N 1.082 121.564 120.400 0.137 0.000 2.339 188 D HA 0.067 4.705 4.640 -0.004 0.000 0.245 188 D C 0.695 177.024 176.300 0.050 0.000 1.115 188 D CA -0.194 53.848 54.000 0.069 0.000 0.917 188 D CB 1.438 42.271 40.800 0.054 0.000 1.192 188 D HN 0.467 nan 8.370 nan 0.000 0.428 189 L N 1.057 122.288 121.223 0.012 0.000 2.270 189 L HA 0.028 4.366 4.340 -0.004 0.000 0.210 189 L C 0.821 177.695 176.870 0.007 0.000 1.104 189 L CA 0.959 55.783 54.840 -0.027 0.000 0.804 189 L CB -0.384 41.623 42.059 -0.087 0.000 0.937 189 L HN 0.460 nan 8.230 nan 0.000 0.450 190 E N 0.294 120.521 120.200 0.045 0.000 2.708 190 E HA 0.027 4.374 4.350 -0.004 0.000 0.260 190 E C 1.195 177.771 176.600 -0.041 0.000 0.937 190 E CA 0.686 57.099 56.400 0.021 0.000 0.953 190 E CB 0.205 29.919 29.700 0.023 0.000 0.915 190 E HN 0.496 nan 8.360 nan 0.000 0.487 191 A N 3.663 126.396 122.820 -0.145 0.000 3.420 191 A HA -0.288 4.030 4.320 -0.004 0.000 0.269 191 A C 0.715 178.174 177.584 -0.207 0.000 1.122 191 A CA 1.664 53.519 52.037 -0.304 0.000 1.023 191 A CB -1.923 17.010 19.000 -0.112 0.000 1.099 191 A HN 0.717 nan 8.150 nan 0.000 0.860 192 M N 0.340 119.893 119.600 -0.079 0.000 2.228 192 M HA 0.095 4.572 4.480 -0.004 0.000 0.303 192 M C 0.651 176.964 176.300 0.021 0.000 1.099 192 M CA 0.695 56.012 55.300 0.030 0.000 1.171 192 M CB 0.029 32.645 32.600 0.027 0.000 1.412 192 M HN 0.418 nan 8.290 nan 0.000 0.447 193 H N 0.953 120.082 119.070 0.099 0.000 2.552 193 H HA 0.382 4.935 4.556 -0.004 0.000 0.311 193 H C -1.063 174.356 175.328 0.152 0.000 1.071 193 H CA -0.477 55.690 56.048 0.199 0.000 1.307 193 H CB 0.799 30.668 29.762 0.179 0.000 1.416 193 H HN 0.291 nan 8.280 nan 0.000 0.464 194 V N 3.193 123.278 119.914 0.285 0.000 2.409 194 V HA 0.414 4.531 4.120 -0.004 0.000 0.291 194 V C 0.620 176.884 176.094 0.284 0.000 1.020 194 V CA -0.850 61.571 62.300 0.203 0.000 0.848 194 V CB 1.726 33.612 31.823 0.104 0.000 0.990 194 V HN 0.895 nan 8.190 nan 0.000 0.430 195 G N 1.515 110.447 108.800 0.221 0.000 2.416 195 G HA2 0.571 4.528 3.960 -0.004 0.000 0.329 195 G HA3 0.571 4.528 3.960 -0.004 0.000 0.329 195 G C -0.709 174.316 174.900 0.208 0.000 1.173 195 G CA -0.459 44.790 45.100 0.249 0.000 0.929 195 G HN 0.563 nan 8.290 nan 0.000 0.475 196 T N 1.056 115.757 114.554 0.245 0.000 2.779 196 T HA 0.420 4.767 4.350 -0.004 0.000 0.280 196 T C -0.181 174.660 174.700 0.234 0.000 0.987 196 T CA -0.311 61.919 62.100 0.217 0.000 0.966 196 T CB 0.969 69.952 68.868 0.191 0.000 0.933 196 T HN 0.293 nan 8.240 nan 0.000 0.442 197 V N 4.762 124.795 119.914 0.199 0.000 2.408 197 V HA 0.663 4.780 4.120 -0.004 0.000 0.267 197 V C 0.545 176.750 176.094 0.185 0.000 1.047 197 V CA -0.093 62.315 62.300 0.180 0.000 0.937 197 V CB -0.313 31.620 31.823 0.185 0.000 0.999 197 V HN 1.371 nan 8.190 nan 0.000 0.472 198 A N 4.544 127.495 122.820 0.218 0.000 2.435 198 A HA 0.282 4.600 4.320 -0.004 0.000 0.686 198 A C 0.212 177.940 177.584 0.239 0.000 0.138 198 A CA 0.046 52.223 52.037 0.233 0.000 0.026 198 A CB -1.171 17.932 19.000 0.173 0.000 3.973 198 A HN 2.287 nan 8.150 nan 0.000 0.548 199 A N 3.223 126.203 122.820 0.268 0.000 3.201 199 A HA 0.690 5.007 4.320 -0.004 0.000 0.312 199 A C 1.138 178.789 177.584 0.111 0.000 1.011 199 A CA 0.968 53.096 52.037 0.152 0.000 0.987 199 A CB -0.645 18.367 19.000 0.020 0.000 1.060 199 A HN 2.536 nan 8.150 nan 0.000 0.505 200 G N 0.033 108.897 108.800 0.107 0.000 2.468 200 G HA2 0.218 4.175 3.960 -0.004 0.000 0.264 200 G HA3 0.218 4.175 3.960 -0.004 0.000 0.264 200 G C 0.964 175.875 174.900 0.018 0.000 1.460 200 G CA -0.402 44.731 45.100 0.056 0.000 1.060 200 G HN 0.579 nan 8.290 nan 0.000 0.543 201 R N -1.083 119.385 120.500 -0.053 0.000 2.096 201 R HA -0.126 4.212 4.340 -0.004 0.000 0.240 201 R C 2.563 178.867 176.300 0.007 0.000 1.139 201 R CA 1.691 57.736 56.100 -0.090 0.000 0.952 201 R CB -0.475 29.556 30.300 -0.448 0.000 0.854 201 R HN 0.488 nan 8.270 nan 0.000 0.436 202 I N -0.214 120.355 120.570 -0.001 0.000 2.202 202 I HA -0.154 4.014 4.170 -0.004 0.000 0.242 202 I C 2.636 178.794 176.117 0.069 0.000 1.091 202 I CA 1.455 62.786 61.300 0.052 0.000 1.368 202 I CB -0.750 37.281 38.000 0.052 0.000 1.058 202 I HN 0.323 nan 8.210 nan 0.000 0.410 203 G N 1.153 109.993 108.800 0.067 0.000 2.440 203 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.218 203 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.218 203 G C 1.653 176.584 174.900 0.053 0.000 1.154 203 G CA 0.647 45.792 45.100 0.075 0.000 0.767 203 G HN 0.229 nan 8.290 nan 0.000 0.552 204 L N 1.440 122.688 121.223 0.040 0.000 2.017 204 L HA 0.143 4.480 4.340 -0.004 0.000 0.208 204 L C 3.066 179.966 176.870 0.051 0.000 1.073 204 L CA 2.152 57.006 54.840 0.023 0.000 0.745 204 L CB -0.867 41.211 42.059 0.031 0.000 0.894 204 L HN 0.240 nan 8.230 nan 0.000 0.432 205 A N -1.277 121.593 122.820 0.083 0.000 1.933 205 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 205 A C 2.265 179.896 177.584 0.079 0.000 1.175 205 A CA 1.981 54.077 52.037 0.098 0.000 0.628 205 A CB -1.047 18.034 19.000 0.134 0.000 0.814 205 A HN 0.317 nan 8.150 nan 0.000 0.444 206 V N 0.086 120.042 119.914 0.069 0.000 2.307 206 V HA -0.249 3.868 4.120 -0.004 0.000 0.245 206 V C 2.569 178.693 176.094 0.049 0.000 1.045 206 V CA 1.908 64.240 62.300 0.054 0.000 1.024 206 V CB -0.810 31.044 31.823 0.051 0.000 0.651 206 V HN 0.572 nan 8.190 nan 0.000 0.449 207 L N -0.449 120.803 121.223 0.048 0.000 2.012 207 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 207 L C 2.855 179.755 176.870 0.050 0.000 1.073 207 L CA 1.800 56.665 54.840 0.043 0.000 0.748 207 L CB -0.702 41.364 42.059 0.012 0.000 0.891 207 L HN 0.251 nan 8.230 nan 0.000 0.431 208 R N -0.057 120.473 120.500 0.049 0.000 2.091 208 R HA -0.167 4.170 4.340 -0.004 0.000 0.238 208 R C 2.387 178.736 176.300 0.082 0.000 1.136 208 R CA 1.394 57.528 56.100 0.056 0.000 0.959 208 R CB -0.377 29.955 30.300 0.053 0.000 0.856 208 R HN 0.389 nan 8.270 nan 0.000 0.437 209 R N 0.391 120.948 120.500 0.095 0.000 2.153 209 R HA 0.048 4.385 4.340 -0.004 0.000 0.218 209 R C 2.294 178.729 176.300 0.227 0.000 1.072 209 R CA 0.644 56.830 56.100 0.142 0.000 0.990 209 R CB -0.097 30.270 30.300 0.112 0.000 0.889 209 R HN 0.167 nan 8.270 nan 0.000 0.452 210 L N -0.069 121.232 121.223 0.131 0.000 2.156 210 L HA -0.056 4.282 4.340 -0.004 0.000 0.208 210 L C 2.557 179.569 176.870 0.237 0.000 1.095 210 L CA 0.788 55.712 54.840 0.141 0.000 0.770 210 L CB -0.532 41.538 42.059 0.019 0.000 0.914 210 L HN 0.223 nan 8.230 nan 0.000 0.439 211 A N 1.319 124.227 122.820 0.146 0.000 1.884 211 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 211 A C -0.201 177.435 177.584 0.087 0.000 1.197 211 A CA 2.089 54.184 52.037 0.097 0.000 0.637 211 A CB -1.992 17.044 19.000 0.060 0.000 0.827 211 A HN 0.327 nan 8.150 nan 0.000 0.450 212 P HA 0.008 nan 4.420 nan 0.000 0.247 212 P C 0.330 177.540 177.300 -0.150 0.000 1.225 212 P CA 0.402 63.468 63.100 -0.056 0.000 0.768 212 P CB -0.280 31.342 31.700 -0.129 0.000 1.020 213 F N 0.650 120.573 119.950 -0.044 0.000 2.811 213 F HA 0.074 4.598 4.527 -0.004 0.000 0.301 213 F C 0.738 176.490 175.800 -0.081 0.000 1.151 213 F CA 0.426 58.392 58.000 -0.058 0.000 1.412 213 F CB -0.526 38.439 39.000 -0.059 0.000 1.113 213 F HN -0.104 nan 8.300 nan 0.000 0.579 214 D N 0.236 120.662 120.400 0.043 0.000 2.800 214 D HA -0.143 4.495 4.640 -0.004 0.000 0.232 214 D C 0.018 176.213 176.300 -0.176 0.000 1.137 214 D CA 0.848 54.821 54.000 -0.045 0.000 0.718 214 D CB -1.598 39.175 40.800 -0.045 0.000 1.084 214 D HN 0.205 nan 8.370 nan 0.000 0.432 215 V N -2.176 117.654 119.914 -0.141 0.000 3.214 215 V HA 0.498 4.615 4.120 -0.004 0.000 0.306 215 V C 0.583 176.437 176.094 -0.401 0.000 1.078 215 V CA -0.357 61.776 62.300 -0.278 0.000 1.077 215 V CB 1.269 33.038 31.823 -0.090 0.000 1.121 215 V HN 0.171 nan 8.190 nan 0.000 0.468 216 H N 1.996 120.964 119.070 -0.170 0.000 2.556 216 H HA 0.590 5.144 4.556 -0.004 0.000 0.310 216 H C -0.459 174.830 175.328 -0.064 0.000 1.057 216 H CA -0.580 55.328 56.048 -0.233 0.000 1.264 216 H CB 1.181 30.592 29.762 -0.586 0.000 1.404 216 H HN 0.573 nan 8.280 nan 0.000 0.462 217 L N 4.904 126.146 121.223 0.032 0.000 2.331 217 L HA 0.257 4.594 4.340 -0.004 0.000 0.278 217 L C 0.197 177.039 176.870 -0.047 0.000 1.106 217 L CA -0.161 54.719 54.840 0.067 0.000 0.824 217 L CB 0.315 42.416 42.059 0.070 0.000 1.142 217 L HN 0.654 nan 8.230 nan 0.000 0.443 218 H N 3.099 122.335 119.070 0.276 0.000 2.747 218 H HA 0.560 5.114 4.556 -0.004 0.000 0.371 218 H C -1.340 174.246 175.328 0.429 0.000 1.161 218 H CA -0.504 55.760 56.048 0.361 0.000 1.167 218 H CB 2.640 32.605 29.762 0.339 0.000 1.732 218 H HN 0.551 nan 8.280 nan 0.000 0.544 219 Y N -1.265 119.248 120.300 0.356 0.000 2.641 219 Y HA 0.475 5.023 4.550 -0.004 0.000 0.333 219 Y C -1.381 174.622 175.900 0.171 0.000 1.174 219 Y CA -0.846 57.403 58.100 0.249 0.000 1.057 219 Y CB 1.513 40.116 38.460 0.239 0.000 1.322 219 Y HN 0.585 nan 8.280 nan 0.000 0.457 220 T N 1.811 116.342 114.554 -0.038 0.000 2.916 220 T HA 0.635 4.983 4.350 -0.004 0.000 0.292 220 T C -2.151 172.633 174.700 0.140 0.000 1.055 220 T CA -0.227 61.681 62.100 -0.319 0.000 1.009 220 T CB 1.615 70.251 68.868 -0.386 0.000 1.118 220 T HN 0.909 nan 8.240 nan 0.000 0.497 221 D N 0.405 120.962 120.400 0.261 0.000 2.683 221 D HA 0.277 4.915 4.640 -0.004 0.000 0.246 221 D C 0.859 177.337 176.300 0.296 0.000 1.238 221 D CA -0.537 53.685 54.000 0.370 0.000 0.759 221 D CB 1.670 42.808 40.800 0.563 0.000 1.349 221 D HN 0.458 nan 8.370 nan 0.000 0.426 222 R N 0.245 120.774 120.500 0.048 0.000 2.096 222 R HA -0.136 4.201 4.340 -0.004 0.000 0.240 222 R C 0.108 176.292 176.300 -0.193 0.000 1.139 222 R CA 1.412 57.402 56.100 -0.184 0.000 0.952 222 R CB -0.603 29.411 30.300 -0.476 0.000 0.854 222 R HN 0.457 nan 8.270 nan 0.000 0.436 223 H N -0.065 119.107 119.070 0.170 0.000 2.481 223 H HA 0.383 4.936 4.556 -0.004 0.000 0.333 223 H C -0.194 175.171 175.328 0.062 0.000 1.066 223 H CA -0.890 55.203 56.048 0.076 0.000 1.209 223 H CB 0.782 30.575 29.762 0.050 0.000 1.445 223 H HN -0.122 nan 8.280 nan 0.000 0.488 224 R N 1.550 121.961 120.500 -0.149 0.000 2.862 224 R HA 0.056 4.393 4.340 -0.004 0.000 0.267 224 R C -0.024 176.308 176.300 0.053 0.000 0.995 224 R CA -0.117 55.819 56.100 -0.273 0.000 1.140 224 R CB 0.423 30.310 30.300 -0.687 0.000 1.031 224 R HN 0.495 nan 8.270 nan 0.000 0.459 225 L N 2.020 123.330 121.223 0.146 0.000 2.468 225 L HA 0.285 4.623 4.340 -0.004 0.000 0.254 225 L C -1.828 175.036 176.870 -0.009 0.000 1.171 225 L CA -2.008 52.855 54.840 0.038 0.000 0.809 225 L CB 0.328 42.355 42.059 -0.054 0.000 1.155 225 L HN 0.381 nan 8.230 nan 0.000 0.473 226 P HA -0.049 nan 4.420 nan 0.000 0.266 226 P C 0.231 177.519 177.300 -0.020 0.000 1.195 226 P CA 0.072 63.158 63.100 -0.024 0.000 0.768 226 P CB 0.506 32.196 31.700 -0.017 0.000 0.838 227 E N 2.061 122.245 120.200 -0.026 0.000 2.097 227 E HA -0.250 4.098 4.350 -0.004 0.000 0.196 227 E C 1.657 178.254 176.600 -0.006 0.000 1.000 227 E CA 1.956 58.345 56.400 -0.018 0.000 0.804 227 E CB -0.212 29.473 29.700 -0.024 0.000 0.740 227 E HN 0.527 nan 8.360 nan 0.000 0.454 228 S N -0.285 115.411 115.700 -0.008 0.000 2.374 228 S HA -0.182 4.285 4.470 -0.004 0.000 0.227 228 S C 2.048 176.648 174.600 -0.001 0.000 1.037 228 S CA 1.546 59.744 58.200 -0.003 0.000 1.024 228 S CB -0.584 62.614 63.200 -0.003 0.000 0.861 228 S HN 0.189 nan 8.310 nan 0.000 0.456 229 V N 2.087 121.997 119.914 -0.005 0.000 2.649 229 V HA -0.026 4.091 4.120 -0.004 0.000 0.248 229 V C 2.682 178.770 176.094 -0.010 0.000 1.054 229 V CA 1.532 63.825 62.300 -0.012 0.000 1.073 229 V CB -0.715 31.092 31.823 -0.026 0.000 0.699 229 V HN 0.516 nan 8.190 nan 0.000 0.463 230 E N 0.328 120.531 120.200 0.006 0.000 2.110 230 E HA -0.257 4.090 4.350 -0.004 0.000 0.193 230 E C 2.213 178.834 176.600 0.034 0.000 0.988 230 E CA 1.272 57.697 56.400 0.042 0.000 0.804 230 E CB -0.086 29.664 29.700 0.083 0.000 0.745 230 E HN 0.543 nan 8.360 nan 0.000 0.458 231 K N 0.701 121.113 120.400 0.020 0.000 2.062 231 K HA -0.150 4.167 4.320 -0.004 0.000 0.205 231 K C 2.074 178.683 176.600 0.014 0.000 1.051 231 K CA 1.089 57.386 56.287 0.016 0.000 0.941 231 K CB 0.000 32.506 32.500 0.010 0.000 0.719 231 K HN -0.067 nan 8.250 nan 0.000 0.440 232 E N 0.837 121.043 120.200 0.011 0.000 2.110 232 E HA -0.110 4.237 4.350 -0.004 0.000 0.193 232 E C 1.151 177.760 176.600 0.014 0.000 0.988 232 E CA 1.189 57.596 56.400 0.011 0.000 0.804 232 E CB 0.065 29.770 29.700 0.008 0.000 0.745 232 E HN 0.203 nan 8.360 nan 0.000 0.458 233 L N -0.033 121.198 121.223 0.014 0.000 2.640 233 L HA 0.199 4.537 4.340 -0.004 0.000 0.230 233 L C 0.320 177.207 176.870 0.029 0.000 1.123 233 L CA -0.105 54.746 54.840 0.019 0.000 0.900 233 L CB -0.213 41.850 42.059 0.006 0.000 1.146 233 L HN 0.137 nan 8.230 nan 0.000 0.484 234 N N 1.531 120.248 118.700 0.029 0.000 2.688 234 N HA -0.209 4.528 4.740 -0.004 0.000 0.258 234 N C -0.721 174.807 175.510 0.030 0.000 1.016 234 N CA 0.458 53.525 53.050 0.029 0.000 0.747 234 N CB -0.948 37.558 38.487 0.031 0.000 0.895 234 N HN 0.269 nan 8.380 nan 0.000 0.543 235 L N 0.356 121.616 121.223 0.061 0.000 2.312 235 L HA 0.380 4.717 4.340 -0.004 0.000 0.281 235 L C 0.709 177.650 176.870 0.118 0.000 1.070 235 L CA -0.606 54.305 54.840 0.118 0.000 0.805 235 L CB 1.424 43.621 42.059 0.231 0.000 1.174 235 L HN 0.117 nan 8.230 nan 0.000 0.434 236 T N 2.162 116.729 114.554 0.022 0.000 2.767 236 T HA 0.173 4.520 4.350 -0.004 0.000 0.288 236 T C -0.435 174.251 174.700 -0.024 0.000 0.963 236 T CA -0.344 61.724 62.100 -0.055 0.000 1.019 236 T CB 0.811 69.552 68.868 -0.212 0.000 0.923 236 T HN 0.493 nan 8.240 nan 0.000 0.468 237 W N 5.808 126.937 121.300 -0.285 0.000 2.376 237 W HA 0.325 4.982 4.660 -0.004 0.000 0.322 237 W C -1.078 175.097 176.519 -0.574 0.000 1.160 237 W CA -0.534 56.531 57.345 -0.466 0.000 1.218 237 W CB 0.577 29.852 29.460 -0.308 0.000 1.205 237 W HN 0.628 nan 8.180 nan 0.000 0.559 238 H N 3.849 122.178 119.070 -1.234 0.000 2.572 238 H HA 0.346 4.900 4.556 -0.004 0.000 0.359 238 H C 0.598 174.831 175.328 -1.825 0.000 1.134 238 H CA -0.007 55.351 56.048 -1.150 0.000 1.187 238 H CB 2.078 31.464 29.762 -0.627 0.000 1.597 238 H HN 0.584 nan 8.280 nan 0.000 0.524 239 A N 2.460 124.679 122.820 -1.002 0.000 2.014 239 A HA -0.029 4.288 4.320 -0.004 0.000 0.218 239 A C 1.149 178.477 177.584 -0.427 0.000 1.163 239 A CA 1.435 53.098 52.037 -0.624 0.000 0.652 239 A CB -0.132 18.794 19.000 -0.123 0.000 0.808 239 A HN 0.710 nan 8.150 nan 0.000 0.449 240 T N -5.133 109.190 114.554 -0.384 0.000 2.916 240 T HA 0.569 4.917 4.350 -0.004 0.000 0.292 240 T C 0.515 174.970 174.700 -0.409 0.000 1.064 240 T CA -0.695 61.220 62.100 -0.310 0.000 1.011 240 T CB 1.561 70.296 68.868 -0.222 0.000 1.152 240 T HN 0.177 nan 8.240 nan 0.000 0.510 241 R N 0.320 120.570 120.500 -0.418 0.000 2.081 241 R HA -0.021 4.317 4.340 -0.004 0.000 0.235 241 R C 2.291 177.930 176.300 -1.102 0.000 1.131 241 R CA 1.512 57.186 56.100 -0.710 0.000 0.960 241 R CB -0.462 29.527 30.300 -0.518 0.000 0.856 241 R HN 0.824 nan 8.270 nan 0.000 0.436 242 E N 0.832 120.635 120.200 -0.663 0.000 2.086 242 E HA -0.262 4.085 4.350 -0.004 0.000 0.200 242 E C 1.410 177.750 176.600 -0.432 0.000 1.012 242 E CA 2.019 58.150 56.400 -0.447 0.000 0.812 242 E CB -0.162 29.403 29.700 -0.224 0.000 0.743 242 E HN 0.240 nan 8.360 nan 0.000 0.453 243 D N -1.393 118.763 120.400 -0.407 0.000 2.277 243 D HA -0.057 4.580 4.640 -0.004 0.000 0.208 243 D C 1.834 177.829 176.300 -0.508 0.000 0.962 243 D CA 0.740 54.542 54.000 -0.331 0.000 0.865 243 D CB 0.043 40.714 40.800 -0.216 0.000 0.939 243 D HN 0.233 nan 8.370 nan 0.000 0.510 244 M N -1.006 118.138 119.600 -0.760 0.000 2.248 244 M HA -0.116 4.362 4.480 -0.004 0.000 0.265 244 M C 1.237 177.156 176.300 -0.635 0.000 1.079 244 M CA 0.804 55.493 55.300 -1.018 0.000 1.150 244 M CB -0.042 32.007 32.600 -0.920 0.000 1.366 244 M HN 0.014 nan 8.290 nan 0.000 0.433 245 Y N 0.523 120.476 120.300 -0.579 0.000 2.102 245 Y HA -0.179 4.369 4.550 -0.004 0.000 0.280 245 Y C -0.561 174.959 175.900 -0.633 0.000 1.178 245 Y CA 1.444 59.072 58.100 -0.787 0.000 1.146 245 Y CB -2.786 34.973 38.460 -1.168 0.000 0.968 245 Y HN 0.313 nan 8.280 nan 0.000 0.504 246 P HA -0.134 nan 4.420 nan 0.000 0.220 246 P C 1.762 178.913 177.300 -0.247 0.000 1.148 246 P CA 1.950 64.905 63.100 -0.240 0.000 0.803 246 P CB -0.169 31.419 31.700 -0.186 0.000 0.782 247 V N -4.807 114.913 119.914 -0.324 0.000 3.541 247 V HA 0.092 4.210 4.120 -0.004 0.000 0.267 247 V C 0.565 176.432 176.094 -0.379 0.000 1.213 247 V CA 0.166 62.245 62.300 -0.368 0.000 1.149 247 V CB -1.453 30.148 31.823 -0.371 0.000 0.822 247 V HN -0.050 nan 8.190 nan 0.000 0.462 248 C N 2.144 121.272 119.300 -0.288 0.000 2.330 248 C HA 0.463 4.920 4.460 -0.004 0.000 0.344 248 C C 1.467 176.443 174.990 -0.023 0.000 1.273 248 C CA -0.427 58.515 59.018 -0.127 0.000 1.879 248 C CB 0.728 28.408 27.740 -0.100 0.000 2.376 248 C HN 0.525 nan 8.230 nan 0.000 0.534 249 D N 0.949 121.389 120.400 0.067 0.000 2.194 249 D HA 0.003 4.640 4.640 -0.004 0.000 0.204 249 D C 0.334 176.747 176.300 0.188 0.000 0.964 249 D CA 1.355 55.415 54.000 0.100 0.000 0.846 249 D CB 0.375 41.248 40.800 0.123 0.000 0.962 249 D HN 0.363 nan 8.370 nan 0.000 0.490 250 V N 1.148 121.163 119.914 0.167 0.000 2.709 250 V HA 0.369 4.486 4.120 -0.004 0.000 0.308 250 V C -0.243 175.939 176.094 0.147 0.000 1.062 250 V CA -0.831 61.579 62.300 0.182 0.000 0.901 250 V CB 2.841 34.729 31.823 0.109 0.000 1.003 250 V HN -0.257 nan 8.190 nan 0.000 0.425 251 V N 2.900 122.912 119.914 0.164 0.000 2.577 251 V HA 0.664 4.782 4.120 -0.004 0.000 0.303 251 V C 0.048 176.217 176.094 0.125 0.000 1.042 251 V CA -0.447 61.956 62.300 0.171 0.000 0.872 251 V CB 2.130 34.108 31.823 0.258 0.000 0.998 251 V HN 1.036 nan 8.190 nan 0.000 0.423 252 T N 3.201 117.823 114.554 0.114 0.000 2.855 252 T HA 0.825 5.172 4.350 -0.004 0.000 0.281 252 T C -0.741 174.025 174.700 0.110 0.000 1.007 252 T CA -0.664 61.481 62.100 0.074 0.000 1.009 252 T CB 1.392 70.292 68.868 0.053 0.000 0.983 252 T HN 0.369 nan 8.240 nan 0.000 0.455 253 L N 3.251 124.528 121.223 0.090 0.000 2.295 253 L HA 0.519 4.856 4.340 -0.004 0.000 0.285 253 L C 0.519 177.451 176.870 0.104 0.000 1.035 253 L CA -0.927 53.984 54.840 0.118 0.000 0.806 253 L CB 1.123 43.256 42.059 0.125 0.000 1.214 253 L HN 0.736 nan 8.230 nan 0.000 0.426 254 N N 0.956 119.727 118.700 0.118 0.000 2.299 254 N HA 0.138 4.876 4.740 -0.004 0.000 0.246 254 N C -0.571 175.002 175.510 0.104 0.000 1.254 254 N CA -0.226 52.887 53.050 0.105 0.000 0.879 254 N CB 0.606 39.155 38.487 0.103 0.000 1.214 254 N HN 0.463 nan 8.380 nan 0.000 0.510 255 C N 3.276 122.642 119.300 0.110 0.000 2.662 255 C HA 0.230 4.687 4.460 -0.004 0.000 0.420 255 C C -1.351 173.685 174.990 0.076 0.000 1.314 255 C CA -0.946 58.135 59.018 0.105 0.000 1.963 255 C CB 0.345 28.154 27.740 0.114 0.000 2.686 255 C HN 0.323 nan 8.230 nan 0.000 0.609 256 P HA 0.090 nan 4.420 nan 0.000 0.269 256 P C -0.767 176.495 177.300 -0.063 0.000 1.215 256 P CA -0.230 62.876 63.100 0.009 0.000 0.780 256 P CB 0.547 32.299 31.700 0.088 0.000 0.898 257 L N 4.442 125.545 121.223 -0.199 0.000 2.283 257 L HA 0.280 4.617 4.340 -0.004 0.000 0.287 257 L C 0.059 176.638 176.870 -0.486 0.000 1.073 257 L CA 0.231 54.946 54.840 -0.209 0.000 0.822 257 L CB -0.585 41.404 42.059 -0.118 0.000 1.186 257 L HN 0.383 nan 8.230 nan 0.000 0.436 258 H N 4.391 123.467 119.070 0.010 0.000 2.908 258 H HA 0.421 4.975 4.556 -0.004 0.000 0.350 258 H C -2.050 173.266 175.328 -0.021 0.000 1.217 258 H CA -1.800 54.246 56.048 -0.002 0.000 1.168 258 H CB 1.148 30.915 29.762 0.008 0.000 1.891 258 H HN 0.259 nan 8.280 nan 0.000 0.566 259 P HA -0.091 nan 4.420 nan 0.000 0.216 259 P C 0.522 177.840 177.300 0.030 0.000 1.150 259 P CA 1.421 64.537 63.100 0.026 0.000 0.837 259 P CB 0.334 32.047 31.700 0.022 0.000 0.786 260 E N -1.359 118.876 120.200 0.059 0.000 2.445 260 E HA 0.013 4.360 4.350 -0.004 0.000 0.189 260 E C 1.042 177.684 176.600 0.070 0.000 1.069 260 E CA 0.695 57.125 56.400 0.051 0.000 0.871 260 E CB -0.294 29.427 29.700 0.036 0.000 0.991 260 E HN 0.404 nan 8.360 nan 0.000 0.481 261 T N -3.340 111.264 114.554 0.083 0.000 2.964 261 T HA 0.024 4.371 4.350 -0.004 0.000 0.250 261 T C 0.776 175.510 174.700 0.057 0.000 0.982 261 T CA -0.446 61.703 62.100 0.083 0.000 0.959 261 T CB 0.102 69.030 68.868 0.100 0.000 1.141 261 T HN 0.010 nan 8.240 nan 0.000 0.494 262 E N 1.668 121.869 120.200 0.001 0.000 2.608 262 E HA -0.121 4.227 4.350 -0.004 0.000 0.259 262 E C -0.245 176.345 176.600 -0.018 0.000 0.951 262 E CA 0.135 56.479 56.400 -0.092 0.000 0.945 262 E CB -0.005 29.567 29.700 -0.213 0.000 0.916 262 E HN 0.441 nan 8.360 nan 0.000 0.477 263 H N 1.698 120.749 119.070 -0.030 0.000 2.822 263 H HA -0.256 4.298 4.556 -0.004 0.000 0.295 263 H C 1.170 176.506 175.328 0.013 0.000 1.151 263 H CA 1.403 57.439 56.048 -0.020 0.000 1.151 263 H CB -2.100 27.632 29.762 -0.051 0.000 1.343 263 H HN 0.730 nan 8.280 nan 0.000 0.382 264 M N -2.250 117.441 119.600 0.152 0.000 2.149 264 M HA -0.064 4.413 4.480 -0.004 0.000 0.261 264 M C 0.609 176.986 176.300 0.128 0.000 1.064 264 M CA 1.643 57.025 55.300 0.136 0.000 1.102 264 M CB 0.206 32.896 32.600 0.150 0.000 1.369 264 M HN 0.004 nan 8.290 nan 0.000 0.408 265 I N 3.446 124.071 120.570 0.092 0.000 2.308 265 I HA 0.260 4.428 4.170 -0.004 0.000 0.293 265 I C -0.701 175.391 176.117 -0.042 0.000 1.078 265 I CA -0.410 60.889 61.300 -0.001 0.000 1.292 265 I CB -0.812 37.135 38.000 -0.089 0.000 1.423 265 I HN 0.485 nan 8.210 nan 0.000 0.493 266 N N 3.862 122.536 118.700 -0.044 0.000 3.102 266 N HA 0.352 5.089 4.740 -0.004 0.000 0.299 266 N C 0.372 175.835 175.510 -0.077 0.000 1.482 266 N CA -0.730 52.276 53.050 -0.075 0.000 0.785 266 N CB 0.518 38.980 38.487 -0.042 0.000 1.680 266 N HN 0.130 nan 8.380 nan 0.000 0.594 267 D N -0.069 120.287 120.400 -0.074 0.000 2.154 267 D HA -0.195 4.443 4.640 -0.004 0.000 0.190 267 D C 1.216 177.500 176.300 -0.026 0.000 1.003 267 D CA 1.527 55.493 54.000 -0.057 0.000 0.849 267 D CB -0.024 40.748 40.800 -0.047 0.000 0.942 267 D HN 0.542 nan 8.370 nan 0.000 0.446 268 E N -0.141 120.054 120.200 -0.007 0.000 2.023 268 E HA -0.140 4.207 4.350 -0.004 0.000 0.196 268 E C 2.292 178.922 176.600 0.050 0.000 1.003 268 E CA 1.877 58.288 56.400 0.018 0.000 0.809 268 E CB -0.483 29.231 29.700 0.022 0.000 0.755 268 E HN 0.488 nan 8.360 nan 0.000 0.449 269 T N -0.744 113.852 114.554 0.070 0.000 3.023 269 T HA 0.020 4.367 4.350 -0.004 0.000 0.266 269 T C 2.147 176.986 174.700 0.233 0.000 1.093 269 T CA 0.307 62.504 62.100 0.161 0.000 1.129 269 T CB -0.307 68.686 68.868 0.209 0.000 0.899 269 T HN 0.009 nan 8.240 nan 0.000 0.491 270 L N 0.350 121.601 121.223 0.048 0.000 2.362 270 L HA 0.049 4.387 4.340 -0.004 0.000 0.219 270 L C 2.618 179.550 176.870 0.103 0.000 1.134 270 L CA 1.049 55.848 54.840 -0.068 0.000 0.807 270 L CB -0.372 41.541 42.059 -0.244 0.000 0.927 270 L HN 0.265 nan 8.230 nan 0.000 0.447 271 K N -0.070 120.387 120.400 0.095 0.000 2.365 271 K HA -0.054 4.263 4.320 -0.004 0.000 0.199 271 K C 1.728 178.396 176.600 0.112 0.000 1.045 271 K CA 0.801 57.135 56.287 0.078 0.000 0.962 271 K CB 0.005 32.529 32.500 0.040 0.000 0.759 271 K HN 0.334 nan 8.250 nan 0.000 0.469 272 L N 0.179 121.511 121.223 0.182 0.000 2.554 272 L HA 0.074 4.411 4.340 -0.004 0.000 0.226 272 L C 0.314 177.201 176.870 0.029 0.000 1.137 272 L CA -0.031 54.870 54.840 0.100 0.000 0.863 272 L CB -0.135 41.991 42.059 0.112 0.000 0.985 272 L HN -0.031 nan 8.230 nan 0.000 0.451 273 F N 0.663 120.586 119.950 -0.044 0.000 2.375 273 F HA 0.235 4.760 4.527 -0.004 0.000 0.333 273 F C 1.047 176.799 175.800 -0.080 0.000 1.104 273 F CA -0.733 57.221 58.000 -0.077 0.000 1.149 273 F CB 0.482 39.399 39.000 -0.138 0.000 1.190 273 F HN -0.193 nan 8.300 nan 0.000 0.533 274 K N 1.502 121.925 120.400 0.038 0.000 2.380 274 K HA 0.090 4.407 4.320 -0.004 0.000 0.267 274 K C 0.237 176.832 176.600 -0.008 0.000 0.990 274 K CA -0.402 55.876 56.287 -0.014 0.000 0.946 274 K CB 0.436 32.903 32.500 -0.055 0.000 0.937 274 K HN 0.531 nan 8.250 nan 0.000 0.491 275 R N 0.601 121.076 120.500 -0.041 0.000 2.489 275 R HA 0.026 4.363 4.340 -0.004 0.000 0.287 275 R C 0.483 176.711 176.300 -0.119 0.000 1.053 275 R CA 1.120 57.184 56.100 -0.060 0.000 1.036 275 R CB 0.038 30.309 30.300 -0.048 0.000 0.966 275 R HN 0.890 nan 8.270 nan 0.000 0.432 276 G N 2.275 110.976 108.800 -0.164 0.000 2.147 276 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.244 276 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.244 276 G C 0.169 174.778 174.900 -0.487 0.000 1.005 276 G CA 0.111 45.026 45.100 -0.308 0.000 0.713 276 G HN 0.943 nan 8.290 nan 0.000 0.515 277 A N -0.732 121.918 122.820 -0.284 0.000 2.507 277 A HA 0.581 4.898 4.320 -0.004 0.000 0.235 277 A C 0.037 177.377 177.584 -0.407 0.000 1.070 277 A CA 0.368 52.282 52.037 -0.204 0.000 0.768 277 A CB 0.262 19.341 19.000 0.130 0.000 1.011 277 A HN 0.807 nan 8.150 nan 0.000 0.502 278 Y N -0.043 120.261 120.300 0.007 0.000 2.409 278 Y HA 0.644 5.191 4.550 -0.004 0.000 0.339 278 Y C 0.211 176.100 175.900 -0.019 0.000 1.033 278 Y CA -0.457 57.631 58.100 -0.020 0.000 1.094 278 Y CB 1.658 40.096 38.460 -0.037 0.000 1.210 278 Y HN 0.456 nan 8.280 nan 0.000 0.456 279 I N 2.988 123.597 120.570 0.066 0.000 2.498 279 I HA 0.490 4.657 4.170 -0.004 0.000 0.290 279 I C -1.304 174.663 176.117 -0.250 0.000 1.032 279 I CA -1.012 60.269 61.300 -0.032 0.000 1.073 279 I CB 2.004 39.995 38.000 -0.015 0.000 1.251 279 I HN 0.254 nan 8.210 nan 0.000 0.426 280 V N 4.916 124.705 119.914 -0.208 0.000 2.487 280 V HA 0.464 4.582 4.120 -0.004 0.000 0.298 280 V C -0.622 175.333 176.094 -0.231 0.000 1.028 280 V CA -0.636 61.484 62.300 -0.299 0.000 0.860 280 V CB 1.942 33.667 31.823 -0.163 0.000 0.991 280 V HN 0.706 nan 8.190 nan 0.000 0.427 281 N N 2.539 121.046 118.700 -0.322 0.000 2.577 281 N HA 0.291 5.028 4.740 -0.004 0.000 0.275 281 N C 0.242 175.725 175.510 -0.045 0.000 1.091 281 N CA -0.029 52.947 53.050 -0.123 0.000 0.843 281 N CB 1.913 40.374 38.487 -0.043 0.000 1.295 281 N HN 0.723 nan 8.380 nan 0.000 0.530 282 T N -0.154 114.415 114.554 0.025 0.000 3.174 282 T HA 0.461 4.808 4.350 -0.004 0.000 0.269 282 T C 1.063 175.815 174.700 0.087 0.000 1.017 282 T CA 0.227 62.374 62.100 0.079 0.000 0.899 282 T CB 0.471 69.407 68.868 0.114 0.000 1.077 282 T HN 0.287 nan 8.240 nan 0.000 0.552 283 A N 2.349 125.215 122.820 0.076 0.000 1.974 283 A HA 0.568 4.886 4.320 -0.004 0.000 0.219 283 A C 0.864 178.483 177.584 0.059 0.000 1.479 283 A CA 0.084 52.164 52.037 0.072 0.000 0.615 283 A CB 0.288 19.337 19.000 0.081 0.000 1.130 283 A HN 0.354 nan 8.150 nan 0.000 0.497 284 R N -1.526 119.024 120.500 0.083 0.000 2.621 284 R HA 0.390 4.727 4.340 -0.004 0.000 0.284 284 R C 0.977 177.379 176.300 0.170 0.000 0.998 284 R CA 0.085 56.238 56.100 0.088 0.000 0.895 284 R CB 1.091 31.427 30.300 0.058 0.000 1.195 284 R HN 0.431 nan 8.270 nan 0.000 0.450 285 G N 1.719 110.646 108.800 0.211 0.000 2.491 285 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.218 285 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.218 285 G C 1.011 176.104 174.900 0.322 0.000 1.180 285 G CA 0.592 45.892 45.100 0.334 0.000 0.774 285 G HN 0.424 nan 8.290 nan 0.000 0.562 286 K N 0.077 120.604 120.400 0.212 0.000 2.525 286 K HA 0.261 4.579 4.320 -0.004 0.000 0.192 286 K C 2.250 178.930 176.600 0.133 0.000 1.029 286 K CA -0.245 56.111 56.287 0.115 0.000 1.029 286 K CB -0.158 32.243 32.500 -0.164 0.000 0.814 286 K HN 0.302 nan 8.250 nan 0.000 0.503 287 L N 0.139 121.456 121.223 0.157 0.000 2.187 287 L HA -0.190 4.147 4.340 -0.004 0.000 0.213 287 L C 0.674 177.664 176.870 0.200 0.000 1.100 287 L CA 0.519 55.454 54.840 0.160 0.000 0.765 287 L CB -0.194 41.958 42.059 0.155 0.000 0.904 287 L HN 0.180 nan 8.230 nan 0.000 0.437 288 C N 0.396 119.851 119.300 0.259 0.000 2.281 288 C HA 0.201 4.659 4.460 -0.004 0.000 0.323 288 C C 0.410 175.507 174.990 0.180 0.000 1.270 288 C CA -1.596 57.546 59.018 0.206 0.000 1.559 288 C CB 0.517 28.391 27.740 0.224 0.000 2.239 288 C HN 0.218 nan 8.230 nan 0.000 0.488 289 D N 2.433 122.790 120.400 -0.072 0.000 2.581 289 D HA -0.080 4.557 4.640 -0.004 0.000 0.238 289 D C 1.419 177.661 176.300 -0.097 0.000 1.145 289 D CA 0.593 54.340 54.000 -0.421 0.000 0.866 289 D CB 0.552 41.050 40.800 -0.504 0.000 1.151 289 D HN 0.641 nan 8.370 nan 0.000 0.500 290 R N 3.414 123.844 120.500 -0.115 0.000 2.094 290 R HA -0.193 4.144 4.340 -0.004 0.000 0.239 290 R C 0.837 177.187 176.300 0.083 0.000 1.137 290 R CA 1.759 57.808 56.100 -0.085 0.000 0.943 290 R CB 0.120 30.215 30.300 -0.341 0.000 0.850 290 R HN 0.484 nan 8.270 nan 0.000 0.433 291 D N -0.234 120.131 120.400 -0.059 0.000 2.213 291 D HA -0.005 4.633 4.640 -0.004 0.000 0.205 291 D C 1.694 177.971 176.300 -0.040 0.000 0.961 291 D CA 1.081 55.058 54.000 -0.038 0.000 0.853 291 D CB -0.102 40.652 40.800 -0.076 0.000 0.967 291 D HN 0.384 nan 8.370 nan 0.000 0.496 292 A N 0.778 123.549 122.820 -0.080 0.000 1.933 292 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 292 A C 2.468 179.984 177.584 -0.113 0.000 1.175 292 A CA 1.067 53.044 52.037 -0.100 0.000 0.628 292 A CB -0.643 18.279 19.000 -0.130 0.000 0.814 292 A HN 0.133 nan 8.150 nan 0.000 0.444 293 V N -0.373 119.478 119.914 -0.105 0.000 2.307 293 V HA -0.191 3.926 4.120 -0.004 0.000 0.245 293 V C 3.027 179.012 176.094 -0.182 0.000 1.045 293 V CA 1.821 63.972 62.300 -0.249 0.000 1.024 293 V CB -1.053 30.432 31.823 -0.563 0.000 0.651 293 V HN 0.599 nan 8.190 nan 0.000 0.449 294 A N -0.597 122.201 122.820 -0.038 0.000 2.070 294 A HA -0.203 4.115 4.320 -0.004 0.000 0.220 294 A C 2.359 179.924 177.584 -0.030 0.000 1.159 294 A CA 1.607 53.640 52.037 -0.007 0.000 0.656 294 A CB -0.436 18.622 19.000 0.096 0.000 0.800 294 A HN 0.501 nan 8.150 nan 0.000 0.453 295 R N -1.074 119.399 120.500 -0.045 0.000 2.100 295 R HA 0.100 4.438 4.340 -0.004 0.000 0.220 295 R C 2.498 178.765 176.300 -0.055 0.000 1.091 295 R CA 0.870 56.944 56.100 -0.044 0.000 0.986 295 R CB -0.312 29.959 30.300 -0.048 0.000 0.888 295 R HN 0.478 nan 8.270 nan 0.000 0.444 296 A N 1.157 123.923 122.820 -0.089 0.000 1.940 296 A HA -0.149 4.169 4.320 -0.004 0.000 0.219 296 A C 2.047 179.592 177.584 -0.065 0.000 1.176 296 A CA 1.255 53.229 52.037 -0.104 0.000 0.631 296 A CB -0.444 18.450 19.000 -0.177 0.000 0.814 296 A HN 0.198 nan 8.150 nan 0.000 0.446 297 L N -1.616 119.576 121.223 -0.052 0.000 2.240 297 L HA -0.067 4.271 4.340 -0.004 0.000 0.211 297 L C 2.430 179.324 176.870 0.039 0.000 1.106 297 L CA 1.065 55.912 54.840 0.013 0.000 0.793 297 L CB -0.253 41.807 42.059 0.001 0.000 0.927 297 L HN 0.393 nan 8.230 nan 0.000 0.446 298 E N -0.540 119.662 120.200 0.003 0.000 2.216 298 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 298 E C 2.245 178.856 176.600 0.019 0.000 0.988 298 E CA 1.176 57.581 56.400 0.007 0.000 0.834 298 E CB 0.178 29.873 29.700 -0.009 0.000 0.772 298 E HN 0.362 nan 8.360 nan 0.000 0.479 299 S N -1.411 114.293 115.700 0.008 0.000 2.478 299 S HA 0.103 4.570 4.470 -0.004 0.000 0.222 299 S C 1.733 176.344 174.600 0.020 0.000 1.008 299 S CA 0.722 58.926 58.200 0.007 0.000 0.928 299 S CB 0.441 63.633 63.200 -0.012 0.000 0.781 299 S HN 0.341 nan 8.310 nan 0.000 0.518 300 G N 1.525 110.341 108.800 0.028 0.000 2.175 300 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.244 300 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.244 300 G C 0.817 175.701 174.900 -0.026 0.000 0.982 300 G CA 0.665 45.783 45.100 0.031 0.000 0.641 300 G HN 0.637 nan 8.290 nan 0.000 0.527 301 R N 0.032 120.509 120.500 -0.038 0.000 2.112 301 R HA 0.042 4.379 4.340 -0.004 0.000 0.242 301 R C 1.215 177.452 176.300 -0.105 0.000 1.137 301 R CA 1.925 57.987 56.100 -0.063 0.000 0.944 301 R CB -0.304 29.951 30.300 -0.075 0.000 0.857 301 R HN 0.501 nan 8.270 nan 0.000 0.435 302 L N -0.985 120.161 121.223 -0.128 0.000 2.344 302 L HA 0.463 4.801 4.340 -0.004 0.000 0.272 302 L C 0.647 177.425 176.870 -0.153 0.000 1.035 302 L CA -0.274 54.458 54.840 -0.180 0.000 0.807 302 L CB 1.925 43.873 42.059 -0.184 0.000 1.237 302 L HN 0.156 nan 8.230 nan 0.000 0.442 303 A N 1.328 123.948 122.820 -0.334 0.000 2.303 303 A HA 0.617 4.934 4.320 -0.004 0.000 0.217 303 A C 0.680 178.256 177.584 -0.013 0.000 1.205 303 A CA 0.509 52.375 52.037 -0.284 0.000 0.875 303 A CB 0.154 18.763 19.000 -0.653 0.000 0.910 303 A HN 0.814 nan 8.150 nan 0.000 0.501 304 G N -1.818 106.996 108.800 0.023 0.000 2.616 304 G HA2 0.449 4.406 3.960 -0.004 0.000 0.294 304 G HA3 0.449 4.406 3.960 -0.004 0.000 0.294 304 G C -1.908 173.100 174.900 0.180 0.000 1.489 304 G CA -0.406 44.860 45.100 0.277 0.000 0.836 304 G HN 0.397 nan 8.290 nan 0.000 0.527 305 Y N 0.535 120.814 120.300 -0.035 0.000 2.492 305 Y HA 0.784 5.331 4.550 -0.004 0.000 0.346 305 Y C -0.437 175.339 175.900 -0.208 0.000 0.997 305 Y CA -0.140 57.845 58.100 -0.192 0.000 1.025 305 Y CB 2.235 40.456 38.460 -0.399 0.000 1.263 305 Y HN 1.322 nan 8.280 nan 0.000 0.454 306 A N 3.008 125.349 122.820 -0.798 0.000 2.605 306 A HA 0.901 5.219 4.320 -0.004 0.000 0.294 306 A C -0.846 176.359 177.584 -0.632 0.000 1.062 306 A CA -0.125 51.601 52.037 -0.519 0.000 0.682 306 A CB 1.332 20.196 19.000 -0.227 0.000 1.278 306 A HN 1.734 nan 8.150 nan 0.000 0.410 307 G N -0.039 108.548 108.800 -0.355 0.000 2.316 307 G HA2 0.506 4.463 3.960 -0.004 0.000 0.296 307 G HA3 0.506 4.463 3.960 -0.004 0.000 0.296 307 G C -1.051 173.830 174.900 -0.033 0.000 1.399 307 G CA 0.360 45.345 45.100 -0.192 0.000 0.833 307 G HN 1.203 nan 8.290 nan 0.000 0.565 308 D N -1.475 118.999 120.400 0.124 0.000 2.513 308 D HA 0.193 4.831 4.640 -0.004 0.000 0.222 308 D C 0.819 177.363 176.300 0.406 0.000 1.210 308 D CA 0.385 54.585 54.000 0.334 0.000 0.825 308 D CB 0.434 41.456 40.800 0.369 0.000 1.037 308 D HN 0.859 nan 8.370 nan 0.000 0.506 309 V N -2.418 117.590 119.914 0.157 0.000 2.630 309 V HA 0.888 5.006 4.120 -0.004 0.000 0.305 309 V C -1.256 174.950 176.094 0.188 0.000 1.046 309 V CA -0.723 61.687 62.300 0.183 0.000 0.934 309 V CB 1.273 33.125 31.823 0.049 0.000 1.003 309 V HN 0.047 nan 8.190 nan 0.000 0.451 310 W N 2.661 124.010 121.300 0.081 0.000 3.118 310 W HA 0.736 5.393 4.660 -0.004 0.000 0.328 310 W C -1.294 175.233 176.519 0.013 0.000 1.239 310 W CA -1.140 56.206 57.345 0.001 0.000 1.176 310 W CB 1.731 31.069 29.460 -0.203 0.000 1.433 310 W HN 0.680 nan 8.180 nan 0.000 0.562 311 F N 4.547 124.549 119.950 0.087 0.000 2.539 311 F HA 0.678 5.202 4.527 -0.004 0.000 0.328 311 F C -2.413 173.447 175.800 0.100 0.000 1.148 311 F CA -2.356 55.679 58.000 0.058 0.000 0.940 311 F CB 1.334 40.343 39.000 0.014 0.000 1.194 311 F HN 0.007 nan 8.300 nan 0.000 0.438 312 P HA 0.332 nan 4.420 nan 0.000 0.281 312 P C -1.864 175.275 177.300 -0.270 0.000 1.281 312 P CA -0.574 62.054 63.100 -0.785 0.000 0.811 312 P CB 1.282 32.480 31.700 -0.836 0.000 1.154 313 Q N 0.114 119.770 119.800 -0.239 0.000 2.304 313 Q HA 0.479 4.817 4.340 -0.004 0.000 0.270 313 Q C -2.416 173.492 176.000 -0.153 0.000 1.035 313 Q CA -1.843 53.880 55.803 -0.133 0.000 0.781 313 Q CB 0.894 29.615 28.738 -0.028 0.000 1.261 313 Q HN 0.277 nan 8.270 nan 0.000 0.444 314 P HA 0.145 nan 4.420 nan 0.000 0.267 314 P C -1.343 175.816 177.300 -0.235 0.000 1.200 314 P CA -0.225 62.783 63.100 -0.154 0.000 0.772 314 P CB 0.624 32.300 31.700 -0.040 0.000 0.855 315 A N 3.967 126.540 122.820 -0.412 0.000 2.401 315 A HA 0.453 4.770 4.320 -0.004 0.000 0.259 315 A C -2.026 175.426 177.584 -0.220 0.000 1.103 315 A CA -1.097 50.705 52.037 -0.393 0.000 0.789 315 A CB -0.928 17.503 19.000 -0.947 0.000 1.035 315 A HN 0.414 nan 8.150 nan 0.000 0.491 316 P HA 0.070 nan 4.420 nan 0.000 0.270 316 P C 0.693 177.976 177.300 -0.028 0.000 1.223 316 P CA -0.352 62.721 63.100 -0.044 0.000 0.785 316 P CB 0.499 32.188 31.700 -0.019 0.000 0.923 317 K N 1.545 121.929 120.400 -0.027 0.000 2.173 317 K HA -0.199 4.119 4.320 -0.004 0.000 0.207 317 K C 1.023 177.641 176.600 0.030 0.000 1.046 317 K CA 1.944 58.225 56.287 -0.010 0.000 0.929 317 K CB -0.517 31.977 32.500 -0.008 0.000 0.720 317 K HN 0.659 nan 8.250 nan 0.000 0.453 318 D N -0.898 119.523 120.400 0.036 0.000 2.349 318 D HA -0.100 4.537 4.640 -0.004 0.000 0.214 318 D C 0.584 176.930 176.300 0.076 0.000 1.063 318 D CA -0.160 53.865 54.000 0.042 0.000 0.847 318 D CB -0.562 40.242 40.800 0.008 0.000 0.933 318 D HN 0.087 nan 8.370 nan 0.000 0.513 319 H N 2.707 121.792 119.070 0.025 0.000 3.195 319 H HA -0.040 4.514 4.556 -0.004 0.000 0.302 319 H C -1.237 174.182 175.328 0.151 0.000 0.950 319 H CA -0.266 55.825 56.048 0.071 0.000 1.398 319 H CB 1.274 31.105 29.762 0.116 0.000 1.377 319 H HN 0.012 nan 8.280 nan 0.000 0.572 320 P HA -0.184 nan 4.420 nan 0.000 0.216 320 P C 1.422 178.997 177.300 0.458 0.000 1.153 320 P CA 1.097 64.306 63.100 0.181 0.000 0.848 320 P CB -0.129 31.593 31.700 0.036 0.000 0.787 321 W N 1.229 122.775 121.300 0.409 0.000 2.341 321 W HA -0.087 4.570 4.660 -0.004 0.000 0.283 321 W C 2.521 179.189 176.519 0.248 0.000 1.215 321 W CA 0.743 58.231 57.345 0.240 0.000 1.211 321 W CB -1.571 27.924 29.460 0.058 0.000 1.131 321 W HN 0.067 nan 8.180 nan 0.000 0.552 322 R N -0.887 119.997 120.500 0.641 0.000 2.096 322 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 322 R C 1.860 178.316 176.300 0.259 0.000 1.127 322 R CA 2.159 58.543 56.100 0.472 0.000 0.968 322 R CB -0.678 29.841 30.300 0.365 0.000 0.861 322 R HN 0.269 nan 8.270 nan 0.000 0.440 323 T N -2.782 111.896 114.554 0.206 0.000 2.969 323 T HA 0.188 4.535 4.350 -0.004 0.000 0.258 323 T C 0.896 175.627 174.700 0.052 0.000 0.962 323 T CA -0.446 61.713 62.100 0.098 0.000 0.903 323 T CB 0.027 68.939 68.868 0.073 0.000 1.177 323 T HN 0.111 nan 8.240 nan 0.000 0.511 324 M N 2.151 121.804 119.600 0.088 0.000 2.247 324 M HA 0.294 4.772 4.480 -0.004 0.000 0.318 324 M C -2.504 173.766 176.300 -0.049 0.000 1.054 324 M CA -1.121 54.196 55.300 0.028 0.000 1.117 324 M CB -0.336 32.302 32.600 0.062 0.000 1.515 324 M HN -0.164 nan 8.290 nan 0.000 0.442 325 P HA 0.050 nan 4.420 nan 0.000 0.274 325 P C -1.116 176.058 177.300 -0.210 0.000 1.231 325 P CA 0.205 63.108 63.100 -0.327 0.000 0.790 325 P CB 0.009 31.443 31.700 -0.445 0.000 0.951 326 Y N -1.475 118.803 120.300 -0.037 0.000 3.225 326 Y HA -0.275 4.272 4.550 -0.004 0.000 0.211 326 Y C 0.756 176.675 175.900 0.030 0.000 1.223 326 Y CA 0.781 58.884 58.100 0.005 0.000 1.284 326 Y CB -3.025 35.450 38.460 0.025 0.000 1.367 326 Y HN 0.516 nan 8.280 nan 0.000 0.566 327 N N -0.225 118.534 118.700 0.099 0.000 2.489 327 N HA 0.686 5.423 4.740 -0.004 0.000 0.284 327 N C 0.779 176.322 175.510 0.055 0.000 1.158 327 N CA -0.310 52.779 53.050 0.065 0.000 0.965 327 N CB 2.047 40.553 38.487 0.031 0.000 1.195 327 N HN 0.227 nan 8.380 nan 0.000 0.506 328 G N 0.624 109.430 108.800 0.010 0.000 4.379 328 G HA2 0.196 4.153 3.960 -0.004 0.000 0.290 328 G HA3 0.196 4.153 3.960 -0.004 0.000 0.290 328 G C -0.135 174.760 174.900 -0.009 0.000 1.065 328 G CA -0.416 44.683 45.100 -0.001 0.000 0.833 328 G HN 0.369 nan 8.290 nan 0.000 0.512 329 M N 1.934 121.547 119.600 0.022 0.000 2.252 329 M HA 0.290 4.767 4.480 -0.004 0.000 0.333 329 M C 0.839 177.266 176.300 0.212 0.000 1.111 329 M CA 0.310 55.648 55.300 0.063 0.000 1.140 329 M CB 0.362 32.990 32.600 0.048 0.000 1.538 329 M HN 0.309 nan 8.290 nan 0.000 0.448 330 T N 0.193 114.935 114.554 0.314 0.000 2.916 330 T HA 0.749 5.097 4.350 -0.004 0.000 0.292 330 T C -2.789 172.258 174.700 0.577 0.000 1.064 330 T CA -1.961 60.367 62.100 0.379 0.000 1.011 330 T CB 2.020 71.082 68.868 0.324 0.000 1.152 330 T HN 0.275 nan 8.240 nan 0.000 0.510 331 P HA 0.078 nan 4.420 nan 0.000 0.273 331 P C -0.316 177.237 177.300 0.421 0.000 1.258 331 P CA -0.310 62.967 63.100 0.296 0.000 0.802 331 P CB 0.049 31.780 31.700 0.052 0.000 1.040 332 H N 1.637 120.868 119.070 0.268 0.000 3.330 332 H HA 0.131 4.684 4.556 -0.004 0.000 0.260 332 H C 0.706 176.203 175.328 0.281 0.000 1.439 332 H CA -0.070 56.170 56.048 0.321 0.000 1.540 332 H CB -0.681 29.269 29.762 0.314 0.000 1.698 332 H HN 0.282 nan 8.280 nan 0.000 0.516 333 I N 0.589 121.225 120.570 0.109 0.000 4.557 333 I HA 0.053 4.221 4.170 -0.004 0.000 0.333 333 I C 1.718 177.605 176.117 -0.383 0.000 1.332 333 I CA -0.024 61.129 61.300 -0.245 0.000 1.240 333 I CB 0.257 38.158 38.000 -0.164 0.000 1.312 333 I HN 0.285 nan 8.210 nan 0.000 0.457 334 S N 1.843 117.357 115.700 -0.311 0.000 2.400 334 S HA -0.060 4.407 4.470 -0.004 0.000 0.232 334 S C 1.820 176.283 174.600 -0.229 0.000 1.025 334 S CA 1.418 59.287 58.200 -0.552 0.000 0.993 334 S CB -1.030 61.850 63.200 -0.532 0.000 0.808 334 S HN 0.591 nan 8.310 nan 0.000 0.478 335 G N -0.522 108.213 108.800 -0.108 0.000 3.141 335 G HA2 0.228 4.185 3.960 -0.004 0.000 0.218 335 G HA3 0.228 4.185 3.960 -0.004 0.000 0.218 335 G C 0.766 175.516 174.900 -0.250 0.000 1.170 335 G CA 0.530 45.665 45.100 0.058 0.000 0.769 335 G HN 0.525 nan 8.290 nan 0.000 0.546 336 T N 1.331 115.492 114.554 -0.655 0.000 3.296 336 T HA 0.238 4.585 4.350 -0.004 0.000 0.285 336 T C 1.252 175.795 174.700 -0.262 0.000 1.014 336 T CA 0.262 62.057 62.100 -0.508 0.000 0.920 336 T CB -0.603 67.752 68.868 -0.856 0.000 1.143 336 T HN 0.343 nan 8.240 nan 0.000 0.522 337 T N 0.116 114.559 114.554 -0.186 0.000 2.856 337 T HA 0.116 4.463 4.350 -0.004 0.000 0.329 337 T C 1.681 176.305 174.700 -0.126 0.000 1.094 337 T CA -0.301 61.733 62.100 -0.111 0.000 1.112 337 T CB 0.399 69.234 68.868 -0.054 0.000 1.009 337 T HN 0.225 nan 8.240 nan 0.000 0.550 338 L N 1.188 122.352 121.223 -0.099 0.000 2.083 338 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 338 L C 3.179 179.961 176.870 -0.147 0.000 1.083 338 L CA 1.665 56.426 54.840 -0.132 0.000 0.752 338 L CB -1.179 40.816 42.059 -0.105 0.000 0.899 338 L HN 0.865 nan 8.230 nan 0.000 0.433 339 T N -0.102 114.397 114.554 -0.091 0.000 2.652 339 T HA -0.220 4.128 4.350 -0.004 0.000 0.267 339 T C 2.055 176.703 174.700 -0.086 0.000 1.039 339 T CA 1.437 63.499 62.100 -0.064 0.000 1.153 339 T CB -0.363 68.494 68.868 -0.019 0.000 0.863 339 T HN 0.458 nan 8.240 nan 0.000 0.428 340 A N 1.505 124.273 122.820 -0.087 0.000 1.908 340 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 340 A C 2.318 179.653 177.584 -0.414 0.000 1.181 340 A CA 1.766 53.761 52.037 -0.069 0.000 0.627 340 A CB -0.821 18.206 19.000 0.044 0.000 0.818 340 A HN 0.579 nan 8.150 nan 0.000 0.445 341 Q N -0.736 118.678 119.800 -0.643 0.000 2.112 341 Q HA -0.223 4.114 4.340 -0.004 0.000 0.206 341 Q C 2.392 177.926 176.000 -0.777 0.000 0.987 341 Q CA 1.669 56.833 55.803 -1.065 0.000 0.858 341 Q CB -0.430 27.968 28.738 -0.565 0.000 0.905 341 Q HN 0.716 nan 8.270 nan 0.000 0.420 342 A N 0.896 123.473 122.820 -0.405 0.000 1.930 342 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 342 A C 1.980 179.559 177.584 -0.009 0.000 1.175 342 A CA 1.057 52.991 52.037 -0.171 0.000 0.627 342 A CB -0.266 18.776 19.000 0.070 0.000 0.815 342 A HN 0.194 nan 8.150 nan 0.000 0.443 343 R N -1.239 119.240 120.500 -0.035 0.000 2.057 343 R HA -0.123 4.214 4.340 -0.004 0.000 0.229 343 R C 2.222 178.610 176.300 0.146 0.000 1.136 343 R CA 1.814 57.978 56.100 0.107 0.000 0.952 343 R CB -0.627 29.788 30.300 0.192 0.000 0.848 343 R HN 0.831 nan 8.270 nan 0.000 0.430 344 Y N -0.843 119.496 120.300 0.066 0.000 2.439 344 Y HA 0.200 4.747 4.550 -0.004 0.000 0.292 344 Y C 1.965 177.852 175.900 -0.022 0.000 1.130 344 Y CA 0.140 58.250 58.100 0.017 0.000 1.254 344 Y CB -0.663 37.805 38.460 0.013 0.000 1.000 344 Y HN -0.052 nan 8.280 nan 0.000 0.554 345 A N 1.598 124.437 122.820 0.032 0.000 1.897 345 A HA 0.052 4.369 4.320 -0.004 0.000 0.215 345 A C 2.543 180.209 177.584 0.136 0.000 1.181 345 A CA 1.737 53.769 52.037 -0.008 0.000 0.620 345 A CB -1.360 17.402 19.000 -0.397 0.000 0.821 345 A HN 0.607 nan 8.150 nan 0.000 0.443 346 A N -0.394 122.564 122.820 0.230 0.000 1.917 346 A HA 0.020 4.338 4.320 -0.004 0.000 0.219 346 A C 2.379 180.052 177.584 0.148 0.000 1.182 346 A CA 2.174 54.353 52.037 0.236 0.000 0.633 346 A CB -1.356 17.772 19.000 0.213 0.000 0.819 346 A HN 0.743 nan 8.150 nan 0.000 0.448 347 G N -1.830 107.047 108.800 0.128 0.000 2.408 347 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.215 347 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.215 347 G C 1.538 176.416 174.900 -0.036 0.000 1.156 347 G CA 1.459 46.586 45.100 0.045 0.000 0.793 347 G HN 0.421 nan 8.290 nan 0.000 0.535 348 T N 0.406 114.963 114.554 0.005 0.000 2.684 348 T HA -0.158 4.189 4.350 -0.004 0.000 0.267 348 T C 2.339 177.060 174.700 0.036 0.000 1.036 348 T CA 1.565 63.665 62.100 -0.000 0.000 1.148 348 T CB -0.118 68.776 68.868 0.043 0.000 0.863 348 T HN 0.375 nan 8.240 nan 0.000 0.436 349 R N 0.912 121.446 120.500 0.056 0.000 2.075 349 R HA -0.065 4.273 4.340 -0.004 0.000 0.232 349 R C 2.422 178.723 176.300 0.001 0.000 1.126 349 R CA 1.670 57.772 56.100 0.004 0.000 0.963 349 R CB -0.213 30.054 30.300 -0.055 0.000 0.858 349 R HN 0.485 nan 8.270 nan 0.000 0.435 350 E N 0.460 120.693 120.200 0.054 0.000 2.070 350 E HA -0.239 4.109 4.350 -0.004 0.000 0.197 350 E C 1.928 178.616 176.600 0.147 0.000 1.004 350 E CA 1.878 58.345 56.400 0.111 0.000 0.805 350 E CB -0.122 29.698 29.700 0.199 0.000 0.744 350 E HN 0.467 nan 8.360 nan 0.000 0.451 351 I N 0.769 121.416 120.570 0.127 0.000 2.142 351 I HA -0.308 3.860 4.170 -0.004 0.000 0.240 351 I C 2.568 178.751 176.117 0.110 0.000 1.078 351 I CA 0.867 62.243 61.300 0.126 0.000 1.343 351 I CB -0.269 37.736 38.000 0.010 0.000 1.046 351 I HN 0.210 nan 8.210 nan 0.000 0.405 352 L N 0.367 121.640 121.223 0.084 0.000 1.990 352 L HA -0.211 4.126 4.340 -0.004 0.000 0.213 352 L C 1.394 178.465 176.870 0.335 0.000 1.072 352 L CA 1.217 56.133 54.840 0.128 0.000 0.755 352 L CB -0.608 41.636 42.059 0.308 0.000 0.889 352 L HN 0.298 nan 8.230 nan 0.000 0.432 356 F N 2.540 122.629 119.950 0.232 0.000 2.287 356 F HA -0.067 4.458 4.527 -0.004 0.000 0.301 356 F C 1.874 177.708 175.800 0.057 0.000 1.069 356 F CA 1.988 60.052 58.000 0.108 0.000 1.372 356 F CB -0.609 38.529 39.000 0.229 0.000 1.056 356 F HN 0.243 nan 8.300 nan 0.000 0.523 357 E N -1.190 119.154 120.200 0.239 0.000 2.481 357 E HA 0.242 4.589 4.350 -0.004 0.000 0.198 357 E C 1.634 178.270 176.600 0.059 0.000 1.027 357 E CA 0.423 56.911 56.400 0.147 0.000 0.900 357 E CB 0.083 29.876 29.700 0.156 0.000 0.993 357 E HN 0.328 nan 8.360 nan 0.000 0.482 358 G N 2.384 111.182 108.800 -0.005 0.000 2.147 358 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.244 358 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.244 358 G C 0.035 174.934 174.900 -0.003 0.000 1.005 358 G CA 0.061 45.137 45.100 -0.039 0.000 0.713 358 G HN 0.136 nan 8.290 nan 0.000 0.515 359 R N 0.190 120.706 120.500 0.027 0.000 2.486 359 R HA 0.512 4.850 4.340 -0.004 0.000 0.286 359 R C -2.386 173.943 176.300 0.048 0.000 0.999 359 R CA -1.788 54.335 56.100 0.039 0.000 0.993 359 R CB 0.773 31.105 30.300 0.054 0.000 1.084 359 R HN 0.058 nan 8.270 nan 0.000 0.487 360 P HA 0.063 nan 4.420 nan 0.000 0.271 360 P C -0.239 177.104 177.300 0.072 0.000 1.226 360 P CA -0.019 63.113 63.100 0.053 0.000 0.765 360 P CB 0.358 32.078 31.700 0.034 0.000 0.835 361 I N 2.765 123.400 120.570 0.108 0.000 3.003 361 I HA -0.107 4.060 4.170 -0.004 0.000 0.294 361 I C 1.463 177.622 176.117 0.071 0.000 1.237 361 I CA 0.298 61.681 61.300 0.138 0.000 1.417 361 I CB 0.255 38.365 38.000 0.182 0.000 1.340 361 I HN 0.265 nan 8.210 nan 0.000 0.594 362 R N 4.262 124.762 120.500 -0.001 0.000 2.583 362 R HA -0.080 4.257 4.340 -0.004 0.000 0.274 362 R C 0.647 176.897 176.300 -0.083 0.000 0.998 362 R CA -0.312 55.686 56.100 -0.170 0.000 1.081 362 R CB 0.184 30.122 30.300 -0.605 0.000 0.940 362 R HN 0.576 nan 8.270 nan 0.000 0.413 363 D N 2.618 122.982 120.400 -0.059 0.000 2.133 363 D HA -0.228 4.410 4.640 -0.004 0.000 0.192 363 D C 1.785 178.086 176.300 0.002 0.000 1.001 363 D CA 1.804 55.796 54.000 -0.013 0.000 0.844 363 D CB 0.062 40.854 40.800 -0.013 0.000 0.944 363 D HN 0.657 nan 8.370 nan 0.000 0.447 364 E N 0.057 120.226 120.200 -0.052 0.000 2.150 364 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 364 E C 1.781 178.476 176.600 0.157 0.000 0.985 364 E CA 0.826 57.237 56.400 0.018 0.000 0.814 364 E CB -0.613 29.088 29.700 0.003 0.000 0.752 364 E HN 0.368 nan 8.360 nan 0.000 0.466 365 Y N 1.221 121.550 120.300 0.048 0.000 2.337 365 Y HA 0.187 4.734 4.550 -0.004 0.000 0.293 365 Y C 1.500 177.414 175.900 0.022 0.000 1.123 365 Y CA -0.287 57.836 58.100 0.038 0.000 1.201 365 Y CB -0.491 37.996 38.460 0.046 0.000 1.011 365 Y HN -0.076 nan 8.280 nan 0.000 0.545 366 L N 0.980 122.318 121.223 0.192 0.000 2.462 366 L HA -0.009 4.328 4.340 -0.004 0.000 0.272 366 L C 1.067 177.982 176.870 0.075 0.000 1.166 366 L CA 0.155 55.060 54.840 0.110 0.000 0.880 366 L CB 0.667 42.776 42.059 0.083 0.000 1.142 366 L HN 0.106 nan 8.230 nan 0.000 0.473 367 I N 2.986 123.586 120.570 0.050 0.000 2.685 367 I HA 0.084 4.251 4.170 -0.004 0.000 0.251 367 I C 0.164 176.297 176.117 0.026 0.000 1.102 367 I CA 0.567 61.887 61.300 0.033 0.000 1.442 367 I CB 0.523 38.532 38.000 0.015 0.000 1.194 367 I HN 0.259 nan 8.210 nan 0.000 0.448 368 V N 1.051 120.977 119.914 0.020 0.000 2.808 368 V HA 0.333 4.450 4.120 -0.004 0.000 0.308 368 V C -0.755 175.354 176.094 0.026 0.000 1.099 368 V CA -0.503 61.808 62.300 0.019 0.000 0.920 368 V CB 2.426 34.254 31.823 0.008 0.000 1.014 368 V HN 0.223 nan 8.190 nan 0.000 0.425 369 Q N 0.000 119.820 119.800 0.033 0.000 2.315 369 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 369 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 369 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481