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 1zai_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.085 177.300 -0.359 0.000 1.155 1 P CA 0.000 62.989 63.100 -0.185 0.000 0.800 1 P CB 0.000 31.553 31.700 -0.245 0.000 0.726 2 H N 0.768 119.827 119.070 -0.018 0.000 2.489 2 H HA 0.518 5.075 4.556 0.002 0.000 0.343 2 H C -0.516 174.705 175.328 -0.177 0.000 1.086 2 H CA -0.390 55.599 56.048 -0.098 0.000 1.198 2 H CB 2.580 32.293 29.762 -0.083 0.000 1.490 2 H HN -0.042 nan 8.280 nan 0.000 0.504 3 S N 2.282 117.893 115.700 -0.149 0.000 2.525 3 S HA 0.184 4.655 4.470 0.002 0.000 0.278 3 S C -0.376 173.969 174.600 -0.425 0.000 1.234 3 S CA -0.458 57.611 58.200 -0.217 0.000 1.058 3 S CB 0.166 63.283 63.200 -0.138 0.000 0.983 3 S HN 0.587 nan 8.310 nan 0.000 0.495 4 H N 3.886 122.890 119.070 -0.111 0.000 2.380 4 H HA 0.274 4.831 4.556 0.001 0.000 0.231 4 H C -2.398 172.864 175.328 -0.111 0.000 1.415 4 H CA -1.457 54.537 56.048 -0.090 0.000 1.433 4 H CB 0.089 29.803 29.762 -0.081 0.000 1.544 4 H HN 0.532 nan 8.280 nan 0.000 0.503 5 P HA -0.141 nan 4.420 nan 0.000 0.251 5 P C 0.856 178.141 177.300 -0.025 0.000 1.116 5 P CA 0.405 63.478 63.100 -0.044 0.000 0.776 5 P CB 0.551 32.225 31.700 -0.042 0.000 0.701 6 A N 4.051 126.853 122.820 -0.029 0.000 1.970 6 A HA 0.074 4.395 4.320 0.002 0.000 0.216 6 A C 0.746 178.318 177.584 -0.020 0.000 1.170 6 A CA 1.029 53.066 52.037 -0.001 0.000 0.645 6 A CB -0.111 18.916 19.000 0.044 0.000 0.816 6 A HN 0.505 nan 8.150 nan 0.000 0.447 7 L N -0.481 120.708 121.223 -0.057 0.000 2.371 7 L HA 0.423 4.764 4.340 0.002 0.000 0.262 7 L C 0.198 177.003 176.870 -0.109 0.000 1.006 7 L CA -0.833 53.951 54.840 -0.094 0.000 0.818 7 L CB 2.327 44.287 42.059 -0.165 0.000 1.354 7 L HN 0.212 nan 8.230 nan 0.000 0.415 8 T N -2.532 111.965 114.554 -0.094 0.000 2.847 8 T HA 0.346 4.696 4.350 0.002 0.000 0.279 8 T C -2.112 172.521 174.700 -0.111 0.000 0.984 8 T CA -1.763 60.287 62.100 -0.082 0.000 0.988 8 T CB 1.519 70.355 68.868 -0.054 0.000 1.040 8 T HN 0.300 nan 8.240 nan 0.000 0.528 9 P HA -0.054 nan 4.420 nan 0.000 0.216 9 P C 1.179 178.434 177.300 -0.075 0.000 1.150 9 P CA 0.967 64.015 63.100 -0.087 0.000 0.837 9 P CB 0.057 31.726 31.700 -0.052 0.000 0.786 10 E N -0.544 119.623 120.200 -0.055 0.000 2.072 10 E HA -0.168 4.183 4.350 0.002 0.000 0.191 10 E C 2.122 178.699 176.600 -0.038 0.000 0.985 10 E CA 1.182 57.561 56.400 -0.036 0.000 0.801 10 E CB -0.834 28.851 29.700 -0.025 0.000 0.750 10 E HN 0.385 nan 8.360 nan 0.000 0.452 11 Q N 0.326 120.091 119.800 -0.059 0.000 2.119 11 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 11 Q C 1.976 177.929 176.000 -0.079 0.000 0.972 11 Q CA 1.092 56.862 55.803 -0.054 0.000 0.847 11 Q CB -0.054 28.646 28.738 -0.063 0.000 0.903 11 Q HN 0.178 nan 8.270 nan 0.000 0.433 12 K N 0.908 121.194 120.400 -0.190 0.000 2.026 12 K HA -0.168 4.153 4.320 0.002 0.000 0.208 12 K C 2.085 178.697 176.600 0.021 0.000 1.048 12 K CA 1.133 57.220 56.287 -0.333 0.000 0.929 12 K CB -0.097 32.009 32.500 -0.657 0.000 0.713 12 K HN 0.035 nan 8.250 nan 0.000 0.439 13 K N 1.688 122.093 120.400 0.008 0.000 2.063 13 K HA -0.246 4.075 4.320 0.002 0.000 0.208 13 K C 2.104 178.748 176.600 0.073 0.000 1.048 13 K CA 1.786 58.106 56.287 0.056 0.000 0.928 13 K CB 0.017 32.527 32.500 0.017 0.000 0.713 13 K HN 0.160 nan 8.250 nan 0.000 0.442 14 E N 0.613 120.846 120.200 0.054 0.000 2.051 14 E HA -0.204 4.147 4.350 0.002 0.000 0.192 14 E C 2.096 178.753 176.600 0.095 0.000 0.991 14 E CA 1.272 57.708 56.400 0.060 0.000 0.799 14 E CB -0.095 29.629 29.700 0.041 0.000 0.748 14 E HN 0.361 nan 8.360 nan 0.000 0.449 15 L N 0.394 121.694 121.223 0.129 0.000 2.056 15 L HA -0.145 4.196 4.340 0.002 0.000 0.207 15 L C 2.845 179.827 176.870 0.188 0.000 1.078 15 L CA 1.211 56.152 54.840 0.168 0.000 0.749 15 L CB -0.504 41.696 42.059 0.235 0.000 0.901 15 L HN 0.180 nan 8.230 nan 0.000 0.433 16 S N -0.277 115.582 115.700 0.266 0.000 2.368 16 S HA -0.201 4.270 4.470 0.002 0.000 0.225 16 S C 1.642 176.410 174.600 0.280 0.000 1.030 16 S CA 1.596 59.959 58.200 0.271 0.000 0.999 16 S CB -0.216 63.161 63.200 0.295 0.000 0.844 16 S HN 0.384 nan 8.310 nan 0.000 0.459 17 D N 1.252 121.745 120.400 0.155 0.000 2.123 17 D HA -0.057 4.584 4.640 0.002 0.000 0.196 17 D C 1.859 178.222 176.300 0.104 0.000 0.992 17 D CA 1.164 55.223 54.000 0.098 0.000 0.833 17 D CB -0.397 40.433 40.800 0.050 0.000 0.954 17 D HN 0.465 nan 8.370 nan 0.000 0.455 18 I N 0.966 121.590 120.570 0.089 0.000 2.142 18 I HA -0.258 3.913 4.170 0.002 0.000 0.240 18 I C 2.478 178.599 176.117 0.006 0.000 1.078 18 I CA 1.083 62.417 61.300 0.057 0.000 1.343 18 I CB -0.285 37.760 38.000 0.076 0.000 1.046 18 I HN -0.068 nan 8.210 nan 0.000 0.405 19 A N 0.239 123.060 122.820 0.002 0.000 1.908 19 A HA -0.287 4.034 4.320 0.002 0.000 0.218 19 A C 2.062 179.555 177.584 -0.152 0.000 1.181 19 A CA 2.041 54.010 52.037 -0.113 0.000 0.627 19 A CB -1.117 17.805 19.000 -0.131 0.000 0.818 19 A HN 0.462 nan 8.150 nan 0.000 0.445 20 H N -0.908 118.120 119.070 -0.069 0.000 2.389 20 H HA 0.015 4.572 4.556 0.002 0.000 0.299 20 H C 2.349 177.632 175.328 -0.075 0.000 1.081 20 H CA 1.565 57.575 56.048 -0.065 0.000 1.345 20 H CB -0.024 29.716 29.762 -0.037 0.000 1.393 20 H HN 0.412 nan 8.280 nan 0.000 0.520 21 R N 0.101 120.629 120.500 0.047 0.000 2.081 21 R HA -0.096 4.244 4.340 0.002 0.000 0.235 21 R C 2.166 178.420 176.300 -0.075 0.000 1.131 21 R CA 1.497 57.594 56.100 -0.006 0.000 0.960 21 R CB -0.293 30.007 30.300 0.001 0.000 0.856 21 R HN 0.340 nan 8.270 nan 0.000 0.436 22 I N 0.733 121.216 120.570 -0.145 0.000 2.208 22 I HA -0.197 3.974 4.170 0.002 0.000 0.245 22 I C 1.795 177.762 176.117 -0.250 0.000 1.097 22 I CA 1.194 62.343 61.300 -0.251 0.000 1.363 22 I CB -0.087 37.649 38.000 -0.441 0.000 1.051 22 I HN 0.061 nan 8.210 nan 0.000 0.413 23 V N -1.507 118.278 119.914 -0.216 0.000 3.099 23 V HA 0.544 4.665 4.120 0.002 0.000 0.356 23 V C 0.865 176.887 176.094 -0.121 0.000 1.364 23 V CA -0.735 61.442 62.300 -0.204 0.000 1.229 23 V CB -1.040 30.651 31.823 -0.219 0.000 1.227 23 V HN 0.162 nan 8.190 nan 0.000 0.493 24 A N 1.533 124.303 122.820 -0.082 0.000 2.507 24 A HA 0.459 4.780 4.320 0.002 0.000 0.235 24 A C -1.923 175.639 177.584 -0.037 0.000 1.070 24 A CA -0.671 51.346 52.037 -0.033 0.000 0.768 24 A CB -0.706 18.282 19.000 -0.020 0.000 1.011 24 A HN 0.506 nan 8.150 nan 0.000 0.502 25 P HA 0.134 nan 4.420 nan 0.000 0.259 25 P C 1.042 178.341 177.300 -0.001 0.000 1.163 25 P CA 2.178 65.276 63.100 -0.003 0.000 0.760 25 P CB 0.256 31.960 31.700 0.007 0.000 0.762 26 G N 1.975 110.782 108.800 0.012 0.000 2.184 26 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 26 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 26 G C 0.029 174.949 174.900 0.034 0.000 0.975 26 G CA 0.010 45.130 45.100 0.034 0.000 0.642 26 G HN 0.546 nan 8.290 nan 0.000 0.536 27 K N 0.142 120.521 120.400 -0.036 0.000 2.156 27 K HA 0.667 4.988 4.320 0.002 0.000 0.254 27 K C 0.494 176.878 176.600 -0.360 0.000 0.950 27 K CA -0.154 56.066 56.287 -0.112 0.000 0.849 27 K CB 2.026 34.457 32.500 -0.115 0.000 1.100 27 K HN 0.353 nan 8.250 nan 0.000 0.434 28 G N 1.156 109.556 108.800 -0.667 0.000 2.921 28 G HA2 0.641 4.602 3.960 0.002 0.000 0.291 28 G HA3 0.641 4.602 3.960 0.002 0.000 0.291 28 G C -1.215 173.125 174.900 -0.933 0.000 1.370 28 G CA -0.797 43.337 45.100 -1.610 0.000 0.847 28 G HN 0.445 nan 8.290 nan 0.000 0.532 29 I N 0.279 120.344 120.570 -0.842 0.000 2.474 29 I HA 0.356 4.527 4.170 0.002 0.000 0.294 29 I C -0.926 175.224 176.117 0.054 0.000 1.005 29 I CA -0.805 60.349 61.300 -0.244 0.000 1.113 29 I CB 2.134 40.029 38.000 -0.175 0.000 1.289 29 I HN 0.294 nan 8.210 nan 0.000 0.436 30 L N 6.653 127.959 121.223 0.139 0.000 2.257 30 L HA 0.614 4.955 4.340 0.002 0.000 0.290 30 L C 0.057 176.999 176.870 0.120 0.000 1.044 30 L CA -0.085 54.870 54.840 0.193 0.000 0.810 30 L CB 0.900 43.056 42.059 0.162 0.000 1.193 30 L HN 0.665 nan 8.230 nan 0.000 0.425 31 A N 4.932 127.835 122.820 0.138 0.000 2.391 31 A HA 0.693 5.014 4.320 0.002 0.000 0.316 31 A C 0.572 178.183 177.584 0.044 0.000 1.381 31 A CA 0.133 52.229 52.037 0.099 0.000 0.998 31 A CB 0.007 19.084 19.000 0.128 0.000 1.147 31 A HN 1.109 nan 8.150 nan 0.000 0.545 32 A N 2.841 125.655 122.820 -0.009 0.000 2.701 32 A HA 0.334 4.655 4.320 0.002 0.000 0.297 32 A C 0.537 178.104 177.584 -0.027 0.000 1.197 32 A CA 0.181 52.184 52.037 -0.057 0.000 0.963 32 A CB -0.044 18.853 19.000 -0.172 0.000 1.175 32 A HN 0.741 nan 8.150 nan 0.000 0.531 33 D N -0.192 120.212 120.400 0.007 0.000 2.370 33 D HA 0.054 4.695 4.640 0.002 0.000 0.230 33 D C -0.570 175.727 176.300 -0.004 0.000 1.143 33 D CA -0.145 53.883 54.000 0.047 0.000 0.834 33 D CB -0.031 40.797 40.800 0.047 0.000 0.944 33 D HN 0.310 nan 8.370 nan 0.000 0.504 34 E N 1.302 121.471 120.200 -0.052 0.000 2.480 34 E HA 0.072 4.423 4.350 0.002 0.000 0.258 34 E C 0.635 176.998 176.600 -0.396 0.000 0.984 34 E CA -0.026 56.286 56.400 -0.147 0.000 0.930 34 E CB 0.625 30.278 29.700 -0.078 0.000 0.936 34 E HN 0.293 nan 8.360 nan 0.000 0.466 35 S N 1.862 117.219 115.700 -0.571 0.000 2.596 35 S HA 0.029 4.500 4.470 0.002 0.000 0.260 35 S C 1.138 175.323 174.600 -0.691 0.000 1.336 35 S CA -0.282 57.239 58.200 -1.131 0.000 0.993 35 S CB 0.879 63.679 63.200 -0.666 0.000 0.923 35 S HN 0.529 nan 8.310 nan 0.000 0.567 36 T N 1.439 115.619 114.554 -0.622 0.000 2.685 36 T HA -0.095 4.256 4.350 0.002 0.000 0.268 36 T C 1.987 176.604 174.700 -0.139 0.000 1.034 36 T CA 1.890 63.866 62.100 -0.206 0.000 1.149 36 T CB -1.230 67.618 68.868 -0.034 0.000 0.860 36 T HN 0.878 nan 8.240 nan 0.000 0.449 37 G N 0.502 109.214 108.800 -0.147 0.000 2.421 37 G HA2 -0.124 3.837 3.960 0.002 0.000 0.217 37 G HA3 -0.124 3.837 3.960 0.002 0.000 0.217 37 G C 1.851 176.691 174.900 -0.098 0.000 1.143 37 G CA 0.907 45.948 45.100 -0.098 0.000 0.784 37 G HN 0.515 nan 8.290 nan 0.000 0.541 38 S N 0.271 115.889 115.700 -0.135 0.000 2.377 38 S HA -0.029 4.442 4.470 0.002 0.000 0.223 38 S C 2.114 176.665 174.600 -0.081 0.000 1.030 38 S CA 0.548 58.684 58.200 -0.107 0.000 0.970 38 S CB -0.123 63.002 63.200 -0.125 0.000 0.830 38 S HN 0.251 nan 8.310 nan 0.000 0.473 39 I N 2.330 122.844 120.570 -0.092 0.000 2.493 39 I HA -0.044 4.127 4.170 0.002 0.000 0.254 39 I C 2.142 178.244 176.117 -0.026 0.000 1.160 39 I CA 0.461 61.737 61.300 -0.040 0.000 1.445 39 I CB -0.684 37.307 38.000 -0.015 0.000 1.086 39 I HN 0.196 nan 8.210 nan 0.000 0.433 40 A N 0.284 123.082 122.820 -0.037 0.000 1.902 40 A HA -0.235 4.086 4.320 0.002 0.000 0.217 40 A C 2.332 179.897 177.584 -0.031 0.000 1.181 40 A CA 1.842 53.864 52.037 -0.024 0.000 0.623 40 A CB -0.567 18.417 19.000 -0.027 0.000 0.818 40 A HN 0.455 nan 8.150 nan 0.000 0.443 41 K N -0.716 119.661 120.400 -0.039 0.000 2.097 41 K HA -0.106 4.215 4.320 0.002 0.000 0.206 41 K C 2.287 178.863 176.600 -0.040 0.000 1.049 41 K CA 1.164 57.428 56.287 -0.038 0.000 0.933 41 K CB -0.156 32.320 32.500 -0.040 0.000 0.717 41 K HN 0.284 nan 8.250 nan 0.000 0.442 42 R N 0.978 121.453 120.500 -0.041 0.000 2.062 42 R HA -0.052 4.289 4.340 0.002 0.000 0.231 42 R C 2.398 178.659 176.300 -0.065 0.000 1.136 42 R CA 1.197 57.268 56.100 -0.049 0.000 0.948 42 R CB -0.856 29.416 30.300 -0.046 0.000 0.845 42 R HN 0.235 nan 8.270 nan 0.000 0.430 43 L N 0.921 122.109 121.223 -0.058 0.000 2.083 43 L HA -0.184 4.157 4.340 0.002 0.000 0.209 43 L C 2.840 179.665 176.870 -0.074 0.000 1.083 43 L CA 1.347 56.150 54.840 -0.062 0.000 0.752 43 L CB -0.567 41.484 42.059 -0.014 0.000 0.899 43 L HN 0.291 nan 8.230 nan 0.000 0.433 44 Q N 0.202 119.969 119.800 -0.054 0.000 2.170 44 Q HA -0.225 4.116 4.340 0.002 0.000 0.203 44 Q C 2.341 178.307 176.000 -0.057 0.000 0.976 44 Q CA 1.874 57.645 55.803 -0.053 0.000 0.858 44 Q CB -0.010 28.704 28.738 -0.040 0.000 0.907 44 Q HN 0.533 nan 8.270 nan 0.000 0.433 45 S N 0.549 116.217 115.700 -0.055 0.000 2.419 45 S HA -0.144 4.327 4.470 0.002 0.000 0.233 45 S C 1.556 176.120 174.600 -0.060 0.000 1.016 45 S CA 1.121 59.291 58.200 -0.049 0.000 0.974 45 S CB -0.511 62.664 63.200 -0.042 0.000 0.786 45 S HN 0.583 nan 8.310 nan 0.000 0.492 46 I N -2.987 117.531 120.570 -0.086 0.000 3.762 46 I HA 0.594 4.765 4.170 0.002 0.000 0.333 46 I C 0.890 176.922 176.117 -0.142 0.000 1.566 46 I CA -0.278 60.954 61.300 -0.112 0.000 1.129 46 I CB -0.297 37.618 38.000 -0.142 0.000 1.218 46 I HN 0.228 nan 8.210 nan 0.000 0.456 47 G N 1.962 110.696 108.800 -0.109 0.000 2.395 47 G HA2 -0.240 3.721 3.960 0.002 0.000 0.300 47 G HA3 -0.240 3.721 3.960 0.002 0.000 0.300 47 G C -0.021 174.794 174.900 -0.141 0.000 0.998 47 G CA 0.773 45.808 45.100 -0.107 0.000 1.046 47 G HN 0.536 nan 8.290 nan 0.000 0.513 48 T N -0.226 114.237 114.554 -0.153 0.000 2.807 48 T HA 0.450 4.801 4.350 0.002 0.000 0.279 48 T C 0.162 174.806 174.700 -0.094 0.000 0.993 48 T CA -0.538 61.455 62.100 -0.178 0.000 0.970 48 T CB 2.039 70.729 68.868 -0.298 0.000 0.950 48 T HN 0.439 nan 8.240 nan 0.000 0.441 49 E N 2.424 122.582 120.200 -0.071 0.000 2.415 49 E HA -0.032 4.319 4.350 0.002 0.000 0.263 49 E C 0.067 176.672 176.600 0.007 0.000 0.995 49 E CA -0.218 56.165 56.400 -0.028 0.000 0.915 49 E CB 0.344 30.031 29.700 -0.022 0.000 0.951 49 E HN 0.440 nan 8.360 nan 0.000 0.449 50 N N 3.718 122.428 118.700 0.016 0.000 2.968 50 N HA 0.019 4.760 4.740 0.002 0.000 0.271 50 N C -1.195 174.352 175.510 0.061 0.000 1.174 50 N CA -0.139 52.937 53.050 0.044 0.000 1.096 50 N CB 0.177 38.681 38.487 0.028 0.000 1.403 50 N HN 0.427 nan 8.380 nan 0.000 0.522 51 T N -1.797 112.807 114.554 0.082 0.000 2.944 51 T HA 0.247 4.598 4.350 0.002 0.000 0.284 51 T C 0.994 175.768 174.700 0.123 0.000 1.010 51 T CA -0.788 61.365 62.100 0.088 0.000 1.025 51 T CB 1.629 70.542 68.868 0.076 0.000 1.079 51 T HN 0.379 nan 8.240 nan 0.000 0.516 52 E N -0.042 120.229 120.200 0.120 0.000 2.110 52 E HA -0.209 4.142 4.350 0.002 0.000 0.193 52 E C 1.782 178.485 176.600 0.171 0.000 0.988 52 E CA 1.228 57.715 56.400 0.145 0.000 0.804 52 E CB -0.028 29.749 29.700 0.128 0.000 0.745 52 E HN 0.759 nan 8.360 nan 0.000 0.458 53 E N 1.008 121.301 120.200 0.154 0.000 2.110 53 E HA -0.174 4.177 4.350 0.002 0.000 0.193 53 E C 1.657 178.410 176.600 0.255 0.000 0.988 53 E CA 1.492 57.999 56.400 0.180 0.000 0.804 53 E CB -0.213 29.565 29.700 0.130 0.000 0.745 53 E HN 0.244 nan 8.360 nan 0.000 0.458 54 N N 0.260 119.110 118.700 0.250 0.000 2.188 54 N HA -0.066 4.675 4.740 0.002 0.000 0.184 54 N C 1.739 177.501 175.510 0.421 0.000 1.018 54 N CA 0.899 54.175 53.050 0.377 0.000 0.858 54 N CB -0.175 38.494 38.487 0.303 0.000 0.989 54 N HN 0.213 nan 8.380 nan 0.000 0.426 55 R N 0.664 121.343 120.500 0.299 0.000 2.092 55 R HA 0.034 4.375 4.340 0.002 0.000 0.231 55 R C 2.238 178.681 176.300 0.238 0.000 1.119 55 R CA 0.610 56.870 56.100 0.267 0.000 0.970 55 R CB -0.125 30.304 30.300 0.214 0.000 0.864 55 R HN 0.203 nan 8.270 nan 0.000 0.440 56 R N 0.208 120.868 120.500 0.266 0.000 2.075 56 R HA -0.142 4.199 4.340 0.002 0.000 0.232 56 R C 2.035 178.494 176.300 0.265 0.000 1.126 56 R CA 1.360 57.643 56.100 0.305 0.000 0.963 56 R CB -0.253 30.226 30.300 0.297 0.000 0.858 56 R HN 0.133 nan 8.270 nan 0.000 0.435 57 F N 0.349 120.378 119.950 0.131 0.000 2.146 57 F HA -0.238 4.290 4.527 0.002 0.000 0.298 57 F C 2.077 177.769 175.800 -0.180 0.000 1.096 57 F CA 1.538 59.567 58.000 0.048 0.000 1.275 57 F CB -0.559 38.530 39.000 0.148 0.000 1.008 57 F HN 0.066 nan 8.300 nan 0.000 0.480 58 Y N 1.051 121.167 120.300 -0.307 0.000 2.145 58 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 58 Y C 2.441 178.014 175.900 -0.544 0.000 1.145 58 Y CA 1.738 59.405 58.100 -0.722 0.000 1.148 58 Y CB -0.629 37.502 38.460 -0.548 0.000 0.981 58 Y HN -0.117 nan 8.280 nan 0.000 0.507 59 R N 0.504 120.687 120.500 -0.530 0.000 2.096 59 R HA -0.163 4.178 4.340 0.002 0.000 0.235 59 R C 2.433 178.241 176.300 -0.820 0.000 1.127 59 R CA 1.687 57.359 56.100 -0.714 0.000 0.968 59 R CB -0.892 29.065 30.300 -0.571 0.000 0.861 59 R HN 0.622 nan 8.270 nan 0.000 0.440 60 Q N 0.302 119.732 119.800 -0.617 0.000 2.084 60 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 60 Q C 1.989 177.691 176.000 -0.496 0.000 0.978 60 Q CA 1.541 57.096 55.803 -0.413 0.000 0.844 60 Q CB -0.218 28.471 28.738 -0.082 0.000 0.898 60 Q HN 0.432 nan 8.270 nan 0.000 0.426 61 L N 0.254 121.065 121.223 -0.685 0.000 2.042 61 L HA -0.221 4.120 4.340 0.002 0.000 0.210 61 L C 2.136 178.695 176.870 -0.519 0.000 1.076 61 L CA 1.278 55.736 54.840 -0.638 0.000 0.749 61 L CB -0.129 41.459 42.059 -0.785 0.000 0.893 61 L HN 0.353 nan 8.230 nan 0.000 0.432 62 L N -0.843 119.962 121.223 -0.696 0.000 2.068 62 L HA -0.185 4.155 4.340 0.002 0.000 0.204 62 L C 2.456 179.037 176.870 -0.481 0.000 1.076 62 L CA 0.897 55.285 54.840 -0.753 0.000 0.753 62 L CB -0.496 40.971 42.059 -0.986 0.000 0.910 62 L HN 0.270 nan 8.230 nan 0.000 0.439 63 L N -0.272 120.677 121.223 -0.457 0.000 2.265 63 L HA -0.115 4.226 4.340 0.002 0.000 0.215 63 L C 2.003 178.793 176.870 -0.134 0.000 1.117 63 L CA 1.507 56.176 54.840 -0.285 0.000 0.782 63 L CB -0.887 40.939 42.059 -0.387 0.000 0.914 63 L HN 0.452 nan 8.230 nan 0.000 0.441 64 T N -3.094 111.374 114.554 -0.143 0.000 3.214 64 T HA 0.504 4.855 4.350 0.002 0.000 0.264 64 T C 0.647 175.326 174.700 -0.035 0.000 1.012 64 T CA -0.122 61.940 62.100 -0.064 0.000 0.901 64 T CB 0.064 68.896 68.868 -0.060 0.000 1.070 64 T HN 0.155 nan 8.240 nan 0.000 0.561 65 A N 2.378 125.200 122.820 0.004 0.000 2.429 65 A HA 0.436 4.757 4.320 0.002 0.000 0.242 65 A C 0.555 178.159 177.584 0.033 0.000 1.088 65 A CA -0.317 51.754 52.037 0.057 0.000 0.784 65 A CB -0.282 18.844 19.000 0.210 0.000 1.038 65 A HN 0.783 nan 8.150 nan 0.000 0.501 66 D N -0.038 120.373 120.400 0.019 0.000 2.346 66 D HA 0.033 4.674 4.640 0.002 0.000 0.236 66 D C 0.051 176.353 176.300 0.003 0.000 1.259 66 D CA 0.029 54.033 54.000 0.008 0.000 0.898 66 D CB 0.348 41.150 40.800 0.003 0.000 1.178 66 D HN 0.409 nan 8.370 nan 0.000 0.457 67 D N -0.364 120.037 120.400 0.001 0.000 2.389 67 D HA -0.124 4.517 4.640 0.002 0.000 0.221 67 D C 1.658 177.953 176.300 -0.009 0.000 0.974 67 D CA 0.553 54.553 54.000 -0.000 0.000 0.923 67 D CB -0.098 40.703 40.800 0.002 0.000 0.892 67 D HN 0.426 nan 8.370 nan 0.000 0.518 68 R N 0.166 120.654 120.500 -0.019 0.000 2.193 68 R HA -0.082 4.259 4.340 0.002 0.000 0.229 68 R C 2.266 178.537 176.300 -0.049 0.000 1.110 68 R CA 0.806 56.887 56.100 -0.032 0.000 0.988 68 R CB -0.064 30.212 30.300 -0.040 0.000 0.871 68 R HN 0.239 nan 8.270 nan 0.000 0.458 69 V N -1.646 118.233 119.914 -0.058 0.000 3.129 69 V HA -0.036 4.085 4.120 0.002 0.000 0.259 69 V C 1.236 177.319 176.094 -0.017 0.000 1.116 69 V CA 1.105 63.360 62.300 -0.075 0.000 1.127 69 V CB -0.348 31.415 31.823 -0.101 0.000 0.742 69 V HN 0.075 nan 8.190 nan 0.000 0.474 70 N N 2.508 121.205 118.700 -0.004 0.000 2.037 70 N HA -0.109 4.632 4.740 0.002 0.000 0.196 70 N C -0.365 175.148 175.510 0.005 0.000 1.034 70 N CA 2.603 55.657 53.050 0.006 0.000 0.861 70 N CB -1.714 36.776 38.487 0.005 0.000 1.039 70 N HN 0.520 nan 8.380 nan 0.000 0.427 71 P HA 0.141 nan 4.420 nan 0.000 0.237 71 P C 0.349 177.657 177.300 0.013 0.000 1.178 71 P CA 0.729 63.831 63.100 0.004 0.000 0.766 71 P CB 0.043 31.745 31.700 0.002 0.000 0.876 72 C N -0.660 118.654 119.300 0.023 0.000 2.611 72 C HA 0.251 4.712 4.460 0.002 0.000 0.282 72 C C 1.154 176.207 174.990 0.104 0.000 1.321 72 C CA -0.118 58.944 59.018 0.074 0.000 1.747 72 C CB -0.342 27.424 27.740 0.044 0.000 2.124 72 C HN 0.089 nan 8.230 nan 0.000 0.531 73 I N 2.152 122.753 120.570 0.052 0.000 2.337 73 I HA 0.269 4.440 4.170 0.002 0.000 0.285 73 I C 1.324 177.428 176.117 -0.021 0.000 1.041 73 I CA 0.172 61.494 61.300 0.036 0.000 1.199 73 I CB 0.252 38.306 38.000 0.089 0.000 1.370 73 I HN 0.255 nan 8.210 nan 0.000 0.470 74 G N 4.654 113.395 108.800 -0.098 0.000 2.539 74 G HA2 0.295 4.256 3.960 0.002 0.000 0.215 74 G HA3 0.295 4.256 3.960 0.002 0.000 0.215 74 G C 0.632 175.479 174.900 -0.088 0.000 1.141 74 G CA 0.355 45.391 45.100 -0.107 0.000 0.806 74 G HN 0.694 nan 8.290 nan 0.000 0.533 75 G N -1.463 107.290 108.800 -0.077 0.000 2.704 75 G HA2 0.488 4.449 3.960 0.002 0.000 0.293 75 G HA3 0.488 4.449 3.960 0.002 0.000 0.293 75 G C -2.090 172.899 174.900 0.149 0.000 1.421 75 G CA -0.386 44.746 45.100 0.053 0.000 0.870 75 G HN 0.324 nan 8.290 nan 0.000 0.492 76 V N 1.625 121.690 119.914 0.252 0.000 2.525 76 V HA 0.425 4.545 4.120 0.002 0.000 0.299 76 V C -0.200 175.943 176.094 0.081 0.000 1.034 76 V CA -0.576 61.801 62.300 0.127 0.000 0.863 76 V CB 1.491 33.323 31.823 0.015 0.000 0.999 76 V HN 0.668 nan 8.190 nan 0.000 0.423 77 I N 5.852 126.462 120.570 0.068 0.000 2.342 77 I HA 0.473 4.644 4.170 0.002 0.000 0.291 77 I C -0.401 175.662 176.117 -0.091 0.000 1.010 77 I CA -0.206 61.060 61.300 -0.058 0.000 1.308 77 I CB 0.977 39.004 38.000 0.044 0.000 1.400 77 I HN 0.341 nan 8.210 nan 0.000 0.488 78 L N 5.325 126.454 121.223 -0.156 0.000 2.319 78 L HA 0.535 4.876 4.340 0.002 0.000 0.267 78 L C -0.532 176.320 176.870 -0.028 0.000 1.011 78 L CA -0.806 53.972 54.840 -0.102 0.000 0.818 78 L CB 2.130 44.093 42.059 -0.159 0.000 1.316 78 L HN 0.402 nan 8.230 nan 0.000 0.432 79 F N -0.214 119.679 119.950 -0.096 0.000 2.377 79 F HA 0.255 4.783 4.527 0.001 0.000 0.328 79 F C 1.424 177.233 175.800 0.015 0.000 1.094 79 F CA -0.140 57.842 58.000 -0.031 0.000 1.093 79 F CB 0.858 39.865 39.000 0.012 0.000 1.214 79 F HN 0.549 nan 8.300 nan 0.000 0.518 80 H N 1.854 120.407 119.070 -0.862 0.000 2.272 80 H HA -0.259 4.298 4.556 0.002 0.000 0.289 80 H C 2.167 177.368 175.328 -0.211 0.000 1.100 80 H CA 2.730 58.480 56.048 -0.498 0.000 1.209 80 H CB -0.128 29.319 29.762 -0.525 0.000 1.348 80 H HN 0.839 nan 8.280 nan 0.000 0.481 81 E N -1.000 119.087 120.200 -0.189 0.000 2.065 81 E HA -0.232 4.119 4.350 0.002 0.000 0.201 81 E C 2.026 178.713 176.600 0.146 0.000 1.016 81 E CA 2.245 58.729 56.400 0.140 0.000 0.818 81 E CB -0.154 29.724 29.700 0.296 0.000 0.749 81 E HN 0.633 nan 8.360 nan 0.000 0.453 82 T N 1.454 116.092 114.554 0.140 0.000 2.833 82 T HA -0.168 4.183 4.350 0.002 0.000 0.269 82 T C 1.786 176.538 174.700 0.087 0.000 1.054 82 T CA 1.064 63.265 62.100 0.168 0.000 1.135 82 T CB -0.280 68.638 68.868 0.084 0.000 0.869 82 T HN 0.140 nan 8.240 nan 0.000 0.466 83 L N 0.225 121.348 121.223 -0.168 0.000 2.261 83 L HA -0.049 4.292 4.340 0.002 0.000 0.216 83 L C 1.110 177.615 176.870 -0.609 0.000 1.114 83 L CA 1.608 56.189 54.840 -0.432 0.000 0.777 83 L CB -0.490 41.141 42.059 -0.715 0.000 0.910 83 L HN 0.296 nan 8.230 nan 0.000 0.440 84 Y N -1.266 118.991 120.300 -0.072 0.000 2.555 84 Y HA 0.329 4.880 4.550 0.001 0.000 0.259 84 Y C 0.877 176.740 175.900 -0.062 0.000 1.179 84 Y CA -0.619 57.436 58.100 -0.074 0.000 1.230 84 Y CB -0.141 38.258 38.460 -0.102 0.000 1.146 84 Y HN 0.235 nan 8.280 nan 0.000 0.526 85 Q N 0.525 120.339 119.800 0.024 0.000 2.180 85 Q HA 0.478 4.819 4.340 0.002 0.000 0.241 85 Q C -0.539 175.110 176.000 -0.585 0.000 0.970 85 Q CA -0.789 54.942 55.803 -0.121 0.000 0.919 85 Q CB 1.713 30.512 28.738 0.102 0.000 1.222 85 Q HN 0.128 nan 8.270 nan 0.000 0.482 86 K N -0.078 119.912 120.400 -0.683 0.000 2.385 86 K HA 0.652 4.973 4.320 0.002 0.000 0.248 86 K C -0.996 175.110 176.600 -0.823 0.000 0.955 86 K CA -0.685 55.146 56.287 -0.759 0.000 0.816 86 K CB 1.954 34.259 32.500 -0.324 0.000 1.250 86 K HN 0.640 nan 8.250 nan 0.000 0.434 87 A N 0.755 123.210 122.820 -0.607 0.000 2.280 87 A HA 0.096 4.417 4.320 0.002 0.000 0.268 87 A C 0.362 177.893 177.584 -0.089 0.000 1.111 87 A CA -0.123 51.802 52.037 -0.187 0.000 0.814 87 A CB 0.050 19.051 19.000 0.001 0.000 1.093 87 A HN 0.821 nan 8.150 nan 0.000 0.498 88 D N 0.011 120.413 120.400 0.004 0.000 2.263 88 D HA -0.125 4.516 4.640 0.002 0.000 0.208 88 D C 0.747 177.050 176.300 0.005 0.000 0.971 88 D CA 1.694 55.709 54.000 0.025 0.000 0.867 88 D CB -0.163 40.678 40.800 0.068 0.000 0.929 88 D HN 0.700 nan 8.370 nan 0.000 0.492 89 D N -1.170 119.226 120.400 -0.008 0.000 2.328 89 D HA 0.135 4.776 4.640 0.002 0.000 0.226 89 D C 1.527 177.810 176.300 -0.028 0.000 1.066 89 D CA 0.590 54.584 54.000 -0.009 0.000 0.861 89 D CB -0.119 40.680 40.800 -0.003 0.000 0.912 89 D HN 0.162 nan 8.370 nan 0.000 0.521 90 G N 0.309 109.077 108.800 -0.052 0.000 2.179 90 G HA2 -0.337 3.624 3.960 0.002 0.000 0.260 90 G HA3 -0.337 3.624 3.960 0.002 0.000 0.260 90 G C 0.284 175.130 174.900 -0.089 0.000 0.977 90 G CA -0.114 44.946 45.100 -0.067 0.000 0.641 90 G HN 0.450 nan 8.290 nan 0.000 0.533 91 R N 1.137 121.582 120.500 -0.091 0.000 2.389 91 R HA 0.375 4.716 4.340 0.002 0.000 0.295 91 R C -2.411 173.793 176.300 -0.161 0.000 1.075 91 R CA -1.572 54.475 56.100 -0.088 0.000 1.005 91 R CB 0.551 30.825 30.300 -0.043 0.000 0.987 91 R HN 0.135 nan 8.270 nan 0.000 0.452 92 P HA -0.061 nan 4.420 nan 0.000 0.269 92 P C 0.184 177.416 177.300 -0.113 0.000 1.209 92 P CA 0.091 63.086 63.100 -0.176 0.000 0.776 92 P CB 0.360 32.003 31.700 -0.095 0.000 0.876 93 F N 3.178 123.076 119.950 -0.086 0.000 2.202 93 F HA -0.087 4.441 4.527 0.002 0.000 0.301 93 F C -0.571 175.166 175.800 -0.104 0.000 1.082 93 F CA 1.553 59.494 58.000 -0.100 0.000 1.313 93 F CB -2.543 36.387 39.000 -0.117 0.000 1.024 93 F HN 0.438 nan 8.300 nan 0.000 0.495 94 P HA -0.198 nan 4.420 nan 0.000 0.217 94 P C 1.690 178.992 177.300 0.005 0.000 1.150 94 P CA 1.525 64.618 63.100 -0.012 0.000 0.832 94 P CB -0.143 31.513 31.700 -0.073 0.000 0.787 95 Q N -0.189 119.615 119.800 0.005 0.000 2.119 95 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 95 Q C 1.843 177.857 176.000 0.022 0.000 0.972 95 Q CA 1.401 57.208 55.803 0.006 0.000 0.847 95 Q CB -0.433 28.301 28.738 -0.007 0.000 0.903 95 Q HN 0.013 nan 8.270 nan 0.000 0.433 96 V N 1.042 120.985 119.914 0.049 0.000 2.295 96 V HA -0.291 3.830 4.120 0.002 0.000 0.246 96 V C 2.278 178.395 176.094 0.038 0.000 1.049 96 V CA 1.759 64.095 62.300 0.060 0.000 1.024 96 V CB -0.478 31.424 31.823 0.133 0.000 0.648 96 V HN 0.392 nan 8.190 nan 0.000 0.447 97 I N -0.455 120.135 120.570 0.033 0.000 2.179 97 I HA -0.258 3.913 4.170 0.002 0.000 0.242 97 I C 2.562 178.692 176.117 0.020 0.000 1.088 97 I CA 1.699 63.008 61.300 0.015 0.000 1.357 97 I CB -0.463 37.538 38.000 0.002 0.000 1.051 97 I HN 0.241 nan 8.210 nan 0.000 0.409 98 K N 0.708 121.120 120.400 0.019 0.000 2.097 98 K HA -0.156 4.165 4.320 0.002 0.000 0.206 98 K C 2.223 178.834 176.600 0.017 0.000 1.049 98 K CA 1.853 58.151 56.287 0.020 0.000 0.933 98 K CB -0.279 32.231 32.500 0.016 0.000 0.717 98 K HN 0.411 nan 8.250 nan 0.000 0.442 99 S N 1.076 116.785 115.700 0.016 0.000 2.474 99 S HA -0.091 4.380 4.470 0.002 0.000 0.235 99 S C 1.427 176.035 174.600 0.014 0.000 0.997 99 S CA 0.953 59.161 58.200 0.014 0.000 0.949 99 S CB -0.063 63.145 63.200 0.013 0.000 0.766 99 S HN 0.215 nan 8.310 nan 0.000 0.517 100 K N 0.562 120.972 120.400 0.016 0.000 2.410 100 K HA 0.333 4.654 4.320 0.002 0.000 0.200 100 K C 1.008 177.617 176.600 0.015 0.000 1.023 100 K CA 0.307 56.603 56.287 0.016 0.000 1.149 100 K CB 0.209 32.720 32.500 0.019 0.000 0.859 100 K HN 0.496 nan 8.250 nan 0.000 0.514 101 G N 0.974 109.783 108.800 0.015 0.000 2.141 101 G HA2 -0.219 3.742 3.960 0.002 0.000 0.242 101 G HA3 -0.219 3.742 3.960 0.002 0.000 0.242 101 G C 0.221 175.130 174.900 0.015 0.000 0.982 101 G CA -0.178 44.929 45.100 0.013 0.000 0.662 101 G HN 0.463 nan 8.290 nan 0.000 0.527 102 G N -1.000 107.814 108.800 0.024 0.000 2.389 102 G HA2 0.697 4.658 3.960 0.002 0.000 0.328 102 G HA3 0.697 4.658 3.960 0.002 0.000 0.328 102 G C -0.112 174.823 174.900 0.058 0.000 1.133 102 G CA -0.169 44.952 45.100 0.035 0.000 0.891 102 G HN 0.843 nan 8.290 nan 0.000 0.485 103 V N 1.175 121.145 119.914 0.092 0.000 2.607 103 V HA 0.247 4.368 4.120 0.002 0.000 0.289 103 V C 0.355 176.608 176.094 0.264 0.000 1.053 103 V CA -0.557 61.842 62.300 0.165 0.000 0.996 103 V CB 1.551 33.478 31.823 0.174 0.000 0.995 103 V HN 0.470 nan 8.190 nan 0.000 0.476 104 V N 3.804 123.802 119.914 0.141 0.000 2.465 104 V HA 0.677 4.798 4.120 0.002 0.000 0.279 104 V C 0.756 176.627 176.094 -0.371 0.000 1.045 104 V CA 0.047 62.324 62.300 -0.038 0.000 0.938 104 V CB 1.220 32.990 31.823 -0.088 0.000 0.986 104 V HN 1.019 nan 8.190 nan 0.000 0.467 105 G N 3.632 111.938 108.800 -0.823 0.000 2.453 105 G HA2 0.722 4.683 3.960 0.002 0.000 0.323 105 G HA3 0.722 4.683 3.960 0.002 0.000 0.323 105 G C -1.586 172.837 174.900 -0.795 0.000 1.198 105 G CA -0.550 43.528 45.100 -1.704 0.000 0.959 105 G HN 0.589 nan 8.290 nan 0.000 0.482 106 I N 0.329 120.507 120.570 -0.653 0.000 2.499 106 I HA 0.420 4.591 4.170 0.002 0.000 0.288 106 I C -0.181 175.765 176.117 -0.286 0.000 1.048 106 I CA -1.217 59.788 61.300 -0.490 0.000 1.062 106 I CB 1.891 39.430 38.000 -0.768 0.000 1.238 106 I HN 0.333 nan 8.210 nan 0.000 0.426 107 K N 6.398 126.703 120.400 -0.159 0.000 2.368 107 K HA 0.282 4.603 4.320 0.002 0.000 0.282 107 K C 0.351 176.954 176.600 0.006 0.000 1.035 107 K CA 0.182 56.456 56.287 -0.022 0.000 0.973 107 K CB 1.007 33.538 32.500 0.052 0.000 0.957 107 K HN 0.631 nan 8.250 nan 0.000 0.474 108 V N 0.008 119.972 119.914 0.082 0.000 3.556 108 V HA 0.084 4.205 4.120 0.002 0.000 0.287 108 V C 0.253 176.391 176.094 0.073 0.000 1.422 108 V CA -0.030 62.376 62.300 0.178 0.000 1.038 108 V CB -0.422 31.622 31.823 0.369 0.000 0.850 108 V HN 0.789 nan 8.190 nan 0.000 0.437 109 D N 0.871 121.137 120.400 -0.223 0.000 2.360 109 D HA 0.206 4.847 4.640 0.002 0.000 0.242 109 D C 0.229 176.289 176.300 -0.400 0.000 1.184 109 D CA -0.262 53.268 54.000 -0.783 0.000 0.930 109 D CB 0.649 40.574 40.800 -1.458 0.000 1.161 109 D HN 0.249 nan 8.370 nan 0.000 0.447 110 K N 0.579 120.726 120.400 -0.422 0.000 2.861 110 K HA 0.434 4.755 4.320 0.002 0.000 0.210 110 K C 0.104 176.589 176.600 -0.192 0.000 1.112 110 K CA -0.338 55.836 56.287 -0.190 0.000 1.076 110 K CB 0.588 33.031 32.500 -0.095 0.000 0.853 110 K HN 0.750 nan 8.250 nan 0.000 0.463 111 G N 0.749 109.390 108.800 -0.266 0.000 2.781 111 G HA2 -0.240 3.721 3.960 0.002 0.000 0.683 111 G HA3 -0.240 3.721 3.960 0.002 0.000 0.683 111 G C -0.244 174.542 174.900 -0.191 0.000 1.390 111 G CA -0.525 44.454 45.100 -0.203 0.000 0.850 111 G HN 0.221 nan 8.290 nan 0.000 0.557 112 V N -1.660 118.175 119.914 -0.132 0.000 2.904 112 V HA 0.881 5.002 4.120 0.002 0.000 0.305 112 V C 0.981 177.043 176.094 -0.054 0.000 1.067 112 V CA 0.114 62.362 62.300 -0.088 0.000 1.044 112 V CB 1.210 32.994 31.823 -0.064 0.000 1.050 112 V HN 2.234 nan 8.190 nan 0.000 0.475 113 V N -0.474 119.424 119.914 -0.027 0.000 3.007 113 V HA 0.741 4.862 4.120 0.002 0.000 0.311 113 V C -2.747 173.347 176.094 -0.001 0.000 1.120 113 V CA -2.278 60.015 62.300 -0.012 0.000 0.980 113 V CB 1.828 33.650 31.823 -0.002 0.000 1.033 113 V HN 0.887 nan 8.190 nan 0.000 0.429 114 P HA 0.326 nan 4.420 nan 0.000 0.276 114 P C -0.776 176.532 177.300 0.014 0.000 1.230 114 P CA -0.108 62.996 63.100 0.007 0.000 0.776 114 P CB 1.156 32.859 31.700 0.005 0.000 0.888 115 L N 2.802 124.035 121.223 0.017 0.000 2.261 115 L HA 0.376 4.717 4.340 0.002 0.000 0.289 115 L C 1.061 177.943 176.870 0.020 0.000 1.059 115 L CA -0.790 54.063 54.840 0.021 0.000 0.816 115 L CB 0.839 42.913 42.059 0.024 0.000 1.191 115 L HN 0.426 nan 8.230 nan 0.000 0.431 116 A N 2.675 125.506 122.820 0.019 0.000 2.498 116 A HA 0.450 4.771 4.320 0.002 0.000 0.239 116 A C 1.256 178.852 177.584 0.020 0.000 1.068 116 A CA 0.640 52.688 52.037 0.018 0.000 0.766 116 A CB 0.115 19.124 19.000 0.016 0.000 1.003 116 A HN 1.118 nan 8.150 nan 0.000 0.497 117 G N 0.910 109.723 108.800 0.021 0.000 2.143 117 G HA2 -0.108 3.853 3.960 0.002 0.000 0.249 117 G HA3 -0.108 3.853 3.960 0.002 0.000 0.249 117 G C 0.437 175.354 174.900 0.029 0.000 0.981 117 G CA 1.226 46.340 45.100 0.023 0.000 0.665 117 G HN 2.270 nan 8.290 nan 0.000 0.528 118 T N -2.843 111.729 114.554 0.031 0.000 2.926 118 T HA 0.567 4.917 4.350 0.002 0.000 0.289 118 T C 0.063 174.788 174.700 0.041 0.000 1.054 118 T CA -0.130 61.993 62.100 0.039 0.000 1.015 118 T CB 1.894 70.783 68.868 0.035 0.000 1.167 118 T HN 0.259 nan 8.240 nan 0.000 0.526 119 N N 0.162 118.893 118.700 0.052 0.000 3.124 119 N HA 0.334 5.075 4.740 0.002 0.000 0.284 119 N C 1.178 176.703 175.510 0.025 0.000 1.209 119 N CA 0.275 53.350 53.050 0.042 0.000 1.149 119 N CB -0.827 37.690 38.487 0.050 0.000 1.434 119 N HN 1.157 nan 8.380 nan 0.000 0.529 120 G N 1.466 110.279 108.800 0.020 0.000 2.179 120 G HA2 -0.284 3.677 3.960 0.002 0.000 0.257 120 G HA3 -0.284 3.677 3.960 0.002 0.000 0.257 120 G C -0.169 174.739 174.900 0.013 0.000 1.010 120 G CA 0.146 45.254 45.100 0.013 0.000 0.736 120 G HN 0.613 nan 8.290 nan 0.000 0.513 121 E N 0.056 120.267 120.200 0.019 0.000 2.314 121 E HA 0.613 4.964 4.350 0.002 0.000 0.262 121 E C 0.725 177.334 176.600 0.015 0.000 1.093 121 E CA 0.234 56.645 56.400 0.018 0.000 0.908 121 E CB 0.976 30.690 29.700 0.025 0.000 1.091 121 E HN 0.458 nan 8.360 nan 0.000 0.425 122 T N -1.951 112.612 114.554 0.014 0.000 2.865 122 T HA 0.540 4.891 4.350 0.002 0.000 0.294 122 T C -0.240 174.474 174.700 0.023 0.000 1.119 122 T CA -0.805 61.303 62.100 0.013 0.000 1.007 122 T CB 1.980 70.848 68.868 -0.000 0.000 1.225 122 T HN 0.387 nan 8.240 nan 0.000 0.515 123 T N -0.536 114.035 114.554 0.029 0.000 2.773 123 T HA 0.724 5.075 4.350 0.002 0.000 0.278 123 T C -1.017 173.713 174.700 0.050 0.000 1.011 123 T CA -0.432 61.701 62.100 0.056 0.000 1.014 123 T CB 1.669 70.578 68.868 0.068 0.000 1.293 123 T HN 0.857 nan 8.240 nan 0.000 0.554 124 T N 1.907 116.528 114.554 0.112 0.000 2.863 124 T HA 0.568 4.919 4.350 0.002 0.000 0.285 124 T C -0.758 174.014 174.700 0.120 0.000 1.009 124 T CA -0.722 61.395 62.100 0.027 0.000 0.989 124 T CB 1.590 70.415 68.868 -0.073 0.000 1.004 124 T HN 0.725 nan 8.240 nan 0.000 0.455 125 Q N 0.629 120.391 119.800 -0.063 0.000 2.240 125 Q HA 0.782 5.123 4.340 0.002 0.000 0.260 125 Q C 0.491 176.420 176.000 -0.118 0.000 1.018 125 Q CA -1.042 54.784 55.803 0.038 0.000 0.898 125 Q CB 1.490 30.237 28.738 0.015 0.000 1.301 125 Q HN 0.863 nan 8.270 nan 0.000 0.469 126 G N -0.326 108.562 108.800 0.148 0.000 2.321 126 G HA2 -0.152 3.809 3.960 0.002 0.000 0.174 126 G HA3 -0.152 3.809 3.960 0.002 0.000 0.174 126 G C 0.358 175.530 174.900 0.452 0.000 1.008 126 G CA -0.006 45.195 45.100 0.168 0.000 0.739 126 G HN 0.486 nan 8.290 nan 0.000 0.502 127 L N 0.692 122.178 121.223 0.439 0.000 2.240 127 L HA 0.188 4.529 4.340 0.002 0.000 0.211 127 L C 0.467 177.441 176.870 0.174 0.000 1.106 127 L CA 0.268 55.277 54.840 0.282 0.000 0.793 127 L CB -0.269 41.894 42.059 0.173 0.000 0.927 127 L HN 0.050 nan 8.230 nan 0.000 0.446 128 D N 1.395 121.880 120.400 0.142 0.000 2.434 128 D HA 0.203 4.844 4.640 0.002 0.000 0.252 128 D C 1.253 177.601 176.300 0.080 0.000 1.185 128 D CA 1.127 55.181 54.000 0.091 0.000 0.886 128 D CB 0.764 41.605 40.800 0.069 0.000 1.148 128 D HN 0.288 nan 8.370 nan 0.000 0.483 129 G N 2.085 110.922 108.800 0.061 0.000 2.168 129 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 129 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 129 G C 0.995 175.931 174.900 0.061 0.000 0.997 129 G CA 0.502 45.628 45.100 0.044 0.000 0.708 129 G HN 0.510 nan 8.290 nan 0.000 0.520 130 L N 1.029 122.312 121.223 0.101 0.000 2.083 130 L HA 0.112 4.453 4.340 0.002 0.000 0.209 130 L C 2.712 179.644 176.870 0.103 0.000 1.083 130 L CA 3.012 57.938 54.840 0.142 0.000 0.752 130 L CB -0.790 41.391 42.059 0.202 0.000 0.899 130 L HN 0.386 nan 8.230 nan 0.000 0.433 131 S N -0.759 114.981 115.700 0.067 0.000 2.353 131 S HA -0.215 4.256 4.470 0.002 0.000 0.222 131 S C 1.858 176.476 174.600 0.029 0.000 1.035 131 S CA 1.578 59.805 58.200 0.046 0.000 1.025 131 S CB -0.205 63.013 63.200 0.030 0.000 0.902 131 S HN 0.588 nan 8.310 nan 0.000 0.440 132 E N 1.014 121.221 120.200 0.011 0.000 2.077 132 E HA -0.050 4.301 4.350 0.002 0.000 0.193 132 E C 2.349 178.915 176.600 -0.056 0.000 0.989 132 E CA 1.080 57.469 56.400 -0.017 0.000 0.800 132 E CB -0.236 29.450 29.700 -0.023 0.000 0.746 132 E HN 0.466 nan 8.360 nan 0.000 0.452 133 R N -0.256 120.206 120.500 -0.063 0.000 2.083 133 R HA -0.117 4.224 4.340 0.002 0.000 0.237 133 R C 2.432 178.624 176.300 -0.180 0.000 1.137 133 R CA 1.496 57.475 56.100 -0.203 0.000 0.951 133 R CB -0.757 29.496 30.300 -0.079 0.000 0.851 133 R HN 0.258 nan 8.270 nan 0.000 0.434 134 C N 0.060 119.403 119.300 0.072 0.000 2.429 134 C HA -0.094 4.367 4.460 0.002 0.000 0.277 134 C C 2.955 178.009 174.990 0.106 0.000 1.262 134 C CA 0.803 59.929 59.018 0.180 0.000 1.733 134 C CB -0.980 26.849 27.740 0.148 0.000 2.010 134 C HN 0.615 nan 8.230 nan 0.000 0.483 135 A N -0.286 122.558 122.820 0.039 0.000 1.902 135 A HA -0.253 4.068 4.320 0.002 0.000 0.217 135 A C 2.058 179.654 177.584 0.020 0.000 1.181 135 A CA 2.196 54.250 52.037 0.028 0.000 0.623 135 A CB -0.635 18.370 19.000 0.010 0.000 0.818 135 A HN 0.596 nan 8.150 nan 0.000 0.443 136 Q N -1.293 118.486 119.800 -0.036 0.000 2.079 136 Q HA -0.137 4.204 4.340 0.002 0.000 0.200 136 Q C 1.725 177.754 176.000 0.050 0.000 0.974 136 Q CA 1.823 57.601 55.803 -0.041 0.000 0.840 136 Q CB -0.565 28.090 28.738 -0.139 0.000 0.898 136 Q HN 0.676 nan 8.270 nan 0.000 0.430 137 Y N 0.397 120.742 120.300 0.075 0.000 2.207 137 Y HA -0.165 4.386 4.550 0.001 0.000 0.287 137 Y C 2.197 178.099 175.900 0.003 0.000 1.156 137 Y CA 1.532 59.654 58.100 0.037 0.000 1.182 137 Y CB -0.588 37.887 38.460 0.025 0.000 0.979 137 Y HN 0.121 nan 8.280 nan 0.000 0.521 138 K N 0.942 121.448 120.400 0.176 0.000 2.026 138 K HA -0.160 4.161 4.320 0.002 0.000 0.208 138 K C 1.829 178.472 176.600 0.072 0.000 1.048 138 K CA 1.713 58.060 56.287 0.099 0.000 0.929 138 K CB -0.212 32.336 32.500 0.080 0.000 0.713 138 K HN 0.164 nan 8.250 nan 0.000 0.439 139 K N 0.196 120.637 120.400 0.069 0.000 2.147 139 K HA -0.106 4.215 4.320 0.002 0.000 0.205 139 K C 0.759 177.393 176.600 0.056 0.000 1.049 139 K CA 1.408 57.727 56.287 0.053 0.000 0.936 139 K CB -0.038 32.489 32.500 0.045 0.000 0.722 139 K HN 0.236 nan 8.250 nan 0.000 0.446 140 D N -0.751 119.696 120.400 0.080 0.000 2.319 140 D HA 0.060 4.701 4.640 0.002 0.000 0.230 140 D C 0.973 177.266 176.300 -0.011 0.000 1.094 140 D CA 0.606 54.640 54.000 0.056 0.000 0.856 140 D CB 0.880 41.750 40.800 0.117 0.000 0.915 140 D HN 0.432 nan 8.370 nan 0.000 0.517 141 G N 0.197 108.998 108.800 0.003 0.000 2.218 141 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 141 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 141 G C 0.526 175.406 174.900 -0.034 0.000 0.994 141 G CA -0.044 45.044 45.100 -0.020 0.000 0.637 141 G HN 0.558 nan 8.290 nan 0.000 0.505 142 A N 0.269 123.062 122.820 -0.045 0.000 2.363 142 A HA 0.639 4.960 4.320 0.002 0.000 0.270 142 A C 0.700 178.275 177.584 -0.015 0.000 1.121 142 A CA 0.564 52.544 52.037 -0.095 0.000 0.800 142 A CB 0.494 19.387 19.000 -0.178 0.000 1.052 142 A HN 0.124 nan 8.150 nan 0.000 0.493 143 D N 0.259 120.669 120.400 0.017 0.000 2.479 143 D HA 0.214 4.855 4.640 0.002 0.000 0.216 143 D C -0.381 176.050 176.300 0.218 0.000 1.110 143 D CA 0.819 54.892 54.000 0.121 0.000 0.841 143 D CB 0.408 41.301 40.800 0.155 0.000 1.040 143 D HN 0.551 nan 8.370 nan 0.000 0.505 144 F N -0.005 119.949 119.950 0.006 0.000 2.643 144 F HA 0.796 5.324 4.527 0.001 0.000 0.314 144 F C -1.372 174.446 175.800 0.030 0.000 1.096 144 F CA -1.519 56.490 58.000 0.015 0.000 0.953 144 F CB 1.188 40.189 39.000 0.002 0.000 1.345 144 F HN -0.192 nan 8.300 nan 0.000 0.468 145 A N 1.584 124.525 122.820 0.201 0.000 2.486 145 A HA 0.843 5.164 4.320 0.002 0.000 0.289 145 A C -1.615 176.173 177.584 0.342 0.000 1.176 145 A CA -0.978 51.144 52.037 0.141 0.000 0.757 145 A CB 2.148 21.303 19.000 0.258 0.000 1.337 145 A HN 0.882 nan 8.150 nan 0.000 0.423 146 K N 0.373 120.934 120.400 0.269 0.000 2.464 146 K HA 0.438 4.759 4.320 0.002 0.000 0.253 146 K C -2.291 174.375 176.600 0.109 0.000 0.933 146 K CA -0.436 55.995 56.287 0.240 0.000 0.801 146 K CB 2.029 34.620 32.500 0.152 0.000 1.271 146 K HN 0.764 nan 8.250 nan 0.000 0.430 147 W N 5.358 126.471 121.300 -0.312 0.000 3.211 147 W HA 0.364 5.025 4.660 0.001 0.000 0.335 147 W C -1.735 174.601 176.519 -0.305 0.000 1.113 147 W CA -0.575 56.445 57.345 -0.541 0.000 1.235 147 W CB 1.339 29.907 29.460 -1.486 0.000 1.365 147 W HN 0.661 nan 8.180 nan 0.000 0.476 148 R N 5.161 125.534 120.500 -0.212 0.000 2.295 148 R HA 0.627 4.968 4.340 0.002 0.000 0.324 148 R C -1.182 175.069 176.300 -0.081 0.000 0.968 148 R CA 0.003 56.051 56.100 -0.086 0.000 0.837 148 R CB 0.896 31.133 30.300 -0.104 0.000 1.133 148 R HN 0.443 nan 8.270 nan 0.000 0.450 149 C N 3.852 123.188 119.300 0.059 0.000 2.435 149 C HA 0.639 5.100 4.460 0.002 0.000 0.333 149 C C -0.563 174.441 174.990 0.023 0.000 1.202 149 C CA -0.535 58.523 59.018 0.068 0.000 1.830 149 C CB 1.603 29.418 27.740 0.125 0.000 2.326 149 C HN 0.571 nan 8.230 nan 0.000 0.507 150 V N 4.329 124.249 119.914 0.011 0.000 2.531 150 V HA 0.577 4.698 4.120 0.002 0.000 0.301 150 V C -0.451 175.649 176.094 0.010 0.000 1.034 150 V CA -0.318 61.985 62.300 0.004 0.000 0.865 150 V CB 1.433 33.249 31.823 -0.011 0.000 0.995 150 V HN 0.687 nan 8.190 nan 0.000 0.424 151 L N 3.812 125.041 121.223 0.011 0.000 2.354 151 L HA 0.722 5.062 4.340 0.002 0.000 0.264 151 L C -0.486 176.387 176.870 0.005 0.000 1.008 151 L CA -0.729 54.117 54.840 0.009 0.000 0.819 151 L CB 2.498 44.561 42.059 0.007 0.000 1.339 151 L HN 0.560 nan 8.230 nan 0.000 0.420 152 K N 1.871 122.272 120.400 0.002 0.000 2.422 152 K HA 0.589 4.910 4.320 0.002 0.000 0.251 152 K C -1.332 175.253 176.600 -0.024 0.000 0.933 152 K CA -0.597 55.689 56.287 -0.002 0.000 0.798 152 K CB 2.026 34.532 32.500 0.010 0.000 1.238 152 K HN 0.492 nan 8.250 nan 0.000 0.428 153 I N 3.426 123.954 120.570 -0.070 0.000 2.325 153 I HA 0.356 4.526 4.170 0.002 0.000 0.291 153 I C 0.574 176.662 176.117 -0.047 0.000 1.019 153 I CA -0.070 61.149 61.300 -0.135 0.000 1.302 153 I CB 1.284 39.001 38.000 -0.472 0.000 1.401 153 I HN 0.802 nan 8.210 nan 0.000 0.485 154 G N 4.073 112.861 108.800 -0.020 0.000 2.911 154 G HA2 0.268 4.229 3.960 0.002 0.000 0.299 154 G HA3 0.268 4.229 3.960 0.002 0.000 0.299 154 G C 0.152 175.038 174.900 -0.025 0.000 1.283 154 G CA -0.314 44.781 45.100 -0.009 0.000 0.805 154 G HN 0.531 nan 8.290 nan 0.000 0.548 155 E N -0.574 119.566 120.200 -0.100 0.000 2.058 155 E HA -0.132 4.219 4.350 0.002 0.000 0.194 155 E C 0.902 177.488 176.600 -0.023 0.000 0.997 155 E CA 1.520 57.821 56.400 -0.165 0.000 0.801 155 E CB -0.089 29.343 29.700 -0.447 0.000 0.746 155 E HN 0.625 nan 8.360 nan 0.000 0.450 156 H N -0.834 118.247 119.070 0.018 0.000 2.662 156 H HA 0.169 4.727 4.556 0.002 0.000 0.268 156 H C -0.302 175.038 175.328 0.020 0.000 1.152 156 H CA -0.229 55.831 56.048 0.019 0.000 1.072 156 H CB 0.751 30.523 29.762 0.018 0.000 1.660 156 H HN 0.011 nan 8.280 nan 0.000 0.584 157 T N -1.805 112.809 114.554 0.099 0.000 2.907 157 T HA 0.395 4.746 4.350 0.002 0.000 0.292 157 T C -3.121 171.603 174.700 0.039 0.000 1.043 157 T CA -2.658 59.479 62.100 0.062 0.000 1.003 157 T CB 2.751 71.641 68.868 0.037 0.000 1.084 157 T HN -0.206 nan 8.240 nan 0.000 0.483 158 P HA 0.260 nan 4.420 nan 0.000 0.276 158 P C 0.034 177.364 177.300 0.051 0.000 1.230 158 P CA -0.297 62.824 63.100 0.035 0.000 0.776 158 P CB 0.570 32.282 31.700 0.021 0.000 0.888 159 S N 2.119 117.849 115.700 0.050 0.000 2.645 159 S HA 0.433 4.904 4.470 0.002 0.000 0.266 159 S C 1.488 176.111 174.600 0.037 0.000 1.258 159 S CA -0.034 58.196 58.200 0.050 0.000 0.990 159 S CB 0.690 63.920 63.200 0.049 0.000 0.967 159 S HN 0.424 nan 8.310 nan 0.000 0.556 160 A N 0.731 123.571 122.820 0.033 0.000 1.908 160 A HA -0.059 4.262 4.320 0.002 0.000 0.218 160 A C 2.040 179.637 177.584 0.022 0.000 1.181 160 A CA 1.692 53.744 52.037 0.026 0.000 0.627 160 A CB -1.092 17.922 19.000 0.024 0.000 0.818 160 A HN 0.964 nan 8.150 nan 0.000 0.445 161 L N -0.236 121.001 121.223 0.023 0.000 2.017 161 L HA -0.059 4.282 4.340 0.002 0.000 0.208 161 L C 2.648 179.532 176.870 0.023 0.000 1.073 161 L CA 2.357 57.210 54.840 0.022 0.000 0.745 161 L CB -0.864 41.209 42.059 0.023 0.000 0.894 161 L HN 0.327 nan 8.230 nan 0.000 0.432 162 A N -0.226 122.609 122.820 0.025 0.000 1.902 162 A HA -0.185 4.136 4.320 0.002 0.000 0.217 162 A C 2.279 179.874 177.584 0.019 0.000 1.181 162 A CA 2.181 54.232 52.037 0.025 0.000 0.623 162 A CB -0.910 18.105 19.000 0.026 0.000 0.818 162 A HN 0.549 nan 8.150 nan 0.000 0.443 163 I N -1.056 119.524 120.570 0.015 0.000 2.202 163 I HA -0.254 3.917 4.170 0.002 0.000 0.242 163 I C 2.766 178.884 176.117 0.002 0.000 1.091 163 I CA 1.559 62.862 61.300 0.006 0.000 1.368 163 I CB -0.346 37.656 38.000 0.003 0.000 1.058 163 I HN 0.381 nan 8.210 nan 0.000 0.410 164 M N 1.017 120.621 119.600 0.008 0.000 2.080 164 M HA -0.248 4.233 4.480 0.002 0.000 0.260 164 M C 2.229 178.534 176.300 0.008 0.000 1.068 164 M CA 2.166 57.471 55.300 0.008 0.000 1.109 164 M CB -0.752 31.857 32.600 0.014 0.000 1.342 164 M HN 0.173 nan 8.290 nan 0.000 0.405 165 E N 0.663 120.873 120.200 0.016 0.000 2.047 165 E HA -0.156 4.195 4.350 0.002 0.000 0.191 165 E C 1.653 178.264 176.600 0.018 0.000 0.987 165 E CA 1.908 58.321 56.400 0.021 0.000 0.799 165 E CB -0.550 29.168 29.700 0.030 0.000 0.752 165 E HN 0.574 nan 8.360 nan 0.000 0.449 166 N N 0.105 118.817 118.700 0.021 0.000 2.188 166 N HA -0.125 4.616 4.740 0.002 0.000 0.184 166 N C 1.677 177.177 175.510 -0.016 0.000 1.018 166 N CA 1.337 54.405 53.050 0.029 0.000 0.858 166 N CB -0.226 38.282 38.487 0.034 0.000 0.989 166 N HN 0.322 nan 8.380 nan 0.000 0.426 167 A N 1.339 124.137 122.820 -0.037 0.000 1.902 167 A HA -0.166 4.155 4.320 0.002 0.000 0.217 167 A C 2.118 179.631 177.584 -0.118 0.000 1.181 167 A CA 1.569 53.558 52.037 -0.081 0.000 0.623 167 A CB -0.712 18.249 19.000 -0.064 0.000 0.818 167 A HN 0.300 nan 8.150 nan 0.000 0.443 168 N N -0.443 118.209 118.700 -0.080 0.000 2.142 168 N HA -0.122 4.619 4.740 0.002 0.000 0.186 168 N C 1.531 176.910 175.510 -0.219 0.000 1.023 168 N CA 1.528 54.511 53.050 -0.112 0.000 0.852 168 N CB -0.282 38.204 38.487 -0.002 0.000 0.998 168 N HN 0.142 nan 8.380 nan 0.000 0.424 169 V N 0.298 120.130 119.914 -0.137 0.000 2.515 169 V HA -0.067 4.054 4.120 0.002 0.000 0.250 169 V C 1.968 177.823 176.094 -0.399 0.000 1.058 169 V CA 1.157 63.347 62.300 -0.184 0.000 1.064 169 V CB -0.330 31.500 31.823 0.013 0.000 0.675 169 V HN 0.349 nan 8.190 nan 0.000 0.461 170 L N -0.125 120.903 121.223 -0.324 0.000 2.093 170 L HA -0.081 4.259 4.340 0.002 0.000 0.208 170 L C 2.722 179.416 176.870 -0.293 0.000 1.085 170 L CA 1.550 56.185 54.840 -0.342 0.000 0.755 170 L CB -0.716 41.233 42.059 -0.183 0.000 0.904 170 L HN 0.412 nan 8.230 nan 0.000 0.435 171 A N -0.376 122.214 122.820 -0.384 0.000 1.898 171 A HA -0.167 4.153 4.320 0.002 0.000 0.216 171 A C 2.367 179.631 177.584 -0.533 0.000 1.181 171 A CA 1.139 52.882 52.037 -0.491 0.000 0.620 171 A CB -0.353 18.202 19.000 -0.742 0.000 0.819 171 A HN 0.218 nan 8.150 nan 0.000 0.442 172 R N -1.291 118.872 120.500 -0.563 0.000 2.073 172 R HA -0.169 4.172 4.340 0.002 0.000 0.234 172 R C 2.116 178.253 176.300 -0.272 0.000 1.134 172 R CA 1.861 57.762 56.100 -0.332 0.000 0.952 172 R CB -1.214 28.950 30.300 -0.227 0.000 0.850 172 R HN 0.794 nan 8.270 nan 0.000 0.433 173 Y N 1.065 121.042 120.300 -0.538 0.000 2.128 173 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 173 Y C 2.190 177.916 175.900 -0.290 0.000 1.154 173 Y CA 1.476 59.243 58.100 -0.555 0.000 1.149 173 Y CB -0.586 37.175 38.460 -1.166 0.000 0.976 173 Y HN 0.045 nan 8.280 nan 0.000 0.505 174 A N -0.287 122.108 122.820 -0.708 0.000 1.902 174 A HA -0.210 4.111 4.320 0.002 0.000 0.217 174 A C 2.542 179.917 177.584 -0.348 0.000 1.181 174 A CA 2.054 53.707 52.037 -0.640 0.000 0.623 174 A CB -1.524 17.272 19.000 -0.340 0.000 0.818 174 A HN 0.577 nan 8.150 nan 0.000 0.443 175 S N -0.405 115.161 115.700 -0.224 0.000 2.356 175 S HA -0.139 4.332 4.470 0.002 0.000 0.223 175 S C 1.917 176.467 174.600 -0.083 0.000 1.032 175 S CA 1.535 59.681 58.200 -0.090 0.000 1.005 175 S CB -0.522 62.669 63.200 -0.016 0.000 0.867 175 S HN 0.484 nan 8.310 nan 0.000 0.449 176 I N 0.859 121.364 120.570 -0.109 0.000 2.226 176 I HA -0.217 3.954 4.170 0.002 0.000 0.245 176 I C 2.601 178.681 176.117 -0.062 0.000 1.100 176 I CA 0.924 62.190 61.300 -0.057 0.000 1.374 176 I CB -0.560 37.424 38.000 -0.026 0.000 1.057 176 I HN 0.422 nan 8.210 nan 0.000 0.413 177 C N 0.434 119.644 119.300 -0.149 0.000 2.413 177 C HA -0.203 4.258 4.460 0.002 0.000 0.277 177 C C 2.837 177.796 174.990 -0.051 0.000 1.228 177 C CA 0.990 59.940 59.018 -0.113 0.000 1.731 177 C CB -1.141 26.441 27.740 -0.263 0.000 2.042 177 C HN 0.520 nan 8.230 nan 0.000 0.468 178 Q N -0.254 119.508 119.800 -0.063 0.000 2.226 178 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 178 Q C 2.158 178.161 176.000 0.006 0.000 0.975 178 Q CA 0.963 56.764 55.803 -0.004 0.000 0.866 178 Q CB -0.251 28.499 28.738 0.021 0.000 0.915 178 Q HN 0.674 nan 8.270 nan 0.000 0.440 179 Q N 0.094 119.893 119.800 -0.002 0.000 2.369 179 Q HA -0.002 4.339 4.340 0.002 0.000 0.206 179 Q C 0.669 176.676 176.000 0.011 0.000 0.963 179 Q CA 0.723 56.529 55.803 0.005 0.000 0.894 179 Q CB 0.223 28.965 28.738 0.006 0.000 0.965 179 Q HN 0.406 nan 8.270 nan 0.000 0.475 180 N N -0.753 117.958 118.700 0.018 0.000 2.282 180 N HA 0.119 4.860 4.740 0.002 0.000 0.240 180 N C 0.304 175.837 175.510 0.039 0.000 1.182 180 N CA 0.571 53.639 53.050 0.030 0.000 0.874 180 N CB 1.456 39.968 38.487 0.042 0.000 1.126 180 N HN 0.230 nan 8.380 nan 0.000 0.516 181 G N 1.228 110.049 108.800 0.036 0.000 2.160 181 G HA2 -0.232 3.729 3.960 0.002 0.000 0.251 181 G HA3 -0.232 3.729 3.960 0.002 0.000 0.251 181 G C -0.109 174.829 174.900 0.063 0.000 1.008 181 G CA -0.068 45.060 45.100 0.046 0.000 0.724 181 G HN 0.253 nan 8.290 nan 0.000 0.514 182 I N 0.760 121.367 120.570 0.061 0.000 2.378 182 I HA 0.351 4.522 4.170 0.002 0.000 0.291 182 I C 0.735 176.896 176.117 0.073 0.000 0.992 182 I CA -1.130 60.218 61.300 0.079 0.000 1.154 182 I CB 1.646 39.693 38.000 0.079 0.000 1.315 182 I HN -0.145 nan 8.210 nan 0.000 0.448 183 V N 9.267 129.256 119.914 0.124 0.000 2.439 183 V HA 0.179 4.300 4.120 0.002 0.000 0.271 183 V C -1.905 174.259 176.094 0.117 0.000 1.040 183 V CA -1.092 61.270 62.300 0.103 0.000 1.002 183 V CB 0.964 32.848 31.823 0.101 0.000 1.000 183 V HN 0.564 nan 8.190 nan 0.000 0.477 184 P HA 0.380 nan 4.420 nan 0.000 0.293 184 P C -0.643 176.732 177.300 0.126 0.000 1.300 184 P CA -0.342 62.758 63.100 0.000 0.000 0.792 184 P CB 1.295 32.744 31.700 -0.417 0.000 0.925 185 I N 3.763 124.506 120.570 0.288 0.000 2.325 185 I HA 0.161 4.331 4.170 0.002 0.000 0.291 185 I C 0.358 176.631 176.117 0.260 0.000 1.019 185 I CA -0.902 60.514 61.300 0.194 0.000 1.302 185 I CB 1.481 39.598 38.000 0.194 0.000 1.401 185 I HN 0.022 nan 8.210 nan 0.000 0.485 186 V N 6.786 126.785 119.914 0.142 0.000 2.385 186 V HA 0.132 4.253 4.120 0.002 0.000 0.269 186 V C 0.357 176.481 176.094 0.049 0.000 1.043 186 V CA -0.329 62.041 62.300 0.117 0.000 0.906 186 V CB 1.047 32.860 31.823 -0.017 0.000 0.995 186 V HN 0.723 nan 8.190 nan 0.000 0.467 187 E N 8.413 128.656 120.200 0.072 0.000 2.256 187 E HA 0.353 4.704 4.350 0.002 0.000 0.243 187 E C -2.581 174.047 176.600 0.045 0.000 0.925 187 E CA -1.908 54.521 56.400 0.049 0.000 0.748 187 E CB 1.671 31.407 29.700 0.060 0.000 1.206 187 E HN 0.458 nan 8.360 nan 0.000 0.428 188 P HA 0.179 nan 4.420 nan 0.000 0.212 188 P C -0.830 176.482 177.300 0.020 0.000 1.860 188 P CA -0.340 62.767 63.100 0.013 0.000 1.135 188 P CB 0.256 31.943 31.700 -0.022 0.000 1.801 189 E N 3.510 123.727 120.200 0.029 0.000 2.257 189 E HA 0.192 4.543 4.350 0.002 0.000 0.278 189 E C -0.605 176.012 176.600 0.028 0.000 1.049 189 E CA -0.477 55.944 56.400 0.035 0.000 0.876 189 E CB 0.366 30.086 29.700 0.034 0.000 1.035 189 E HN 0.364 nan 8.360 nan 0.000 0.419 190 I N 6.474 127.064 120.570 0.034 0.000 2.297 190 I HA 0.141 4.312 4.170 0.002 0.000 0.291 190 I C 0.175 176.315 176.117 0.038 0.000 1.033 190 I CA -0.618 60.696 61.300 0.024 0.000 1.253 190 I CB 0.740 38.750 38.000 0.018 0.000 1.396 190 I HN 0.492 nan 8.210 nan 0.000 0.476 191 L N 8.601 129.844 121.223 0.033 0.000 2.499 191 L HA 0.088 4.429 4.340 0.002 0.000 0.281 191 L C -1.040 175.888 176.870 0.097 0.000 1.234 191 L CA -0.879 53.990 54.840 0.047 0.000 0.839 191 L CB 0.206 42.286 42.059 0.035 0.000 1.104 191 L HN 0.472 nan 8.230 nan 0.000 0.500 192 P HA 0.027 nan 4.420 nan 0.000 0.255 192 P C -0.351 177.079 177.300 0.217 0.000 1.248 192 P CA -0.076 63.127 63.100 0.171 0.000 0.807 192 P CB 0.118 31.875 31.700 0.095 0.000 1.150 193 D N 1.105 121.604 120.400 0.165 0.000 2.533 193 D HA 0.356 4.997 4.640 0.002 0.000 0.236 193 D C 1.315 177.759 176.300 0.239 0.000 1.137 193 D CA 1.852 55.947 54.000 0.158 0.000 0.867 193 D CB -0.093 40.762 40.800 0.092 0.000 1.170 193 D HN 0.266 nan 8.370 nan 0.000 0.474 194 G N 2.052 110.947 108.800 0.157 0.000 2.423 194 G HA2 0.029 3.990 3.960 0.002 0.000 0.684 194 G HA3 0.029 3.990 3.960 0.002 0.000 0.684 194 G C -0.464 174.414 174.900 -0.036 0.000 1.309 194 G CA -0.247 44.938 45.100 0.141 0.000 0.950 194 G HN 0.507 nan 8.290 nan 0.000 0.587 195 D N -0.773 119.621 120.400 -0.010 0.000 2.424 195 D HA 0.082 4.722 4.640 0.002 0.000 0.220 195 D C 0.991 177.243 176.300 -0.080 0.000 1.150 195 D CA 0.224 54.178 54.000 -0.076 0.000 0.831 195 D CB -0.649 40.138 40.800 -0.021 0.000 0.981 195 D HN 0.857 nan 8.370 nan 0.000 0.500 196 H N 0.281 119.376 119.070 0.041 0.000 2.757 196 H HA 0.268 4.825 4.556 0.002 0.000 0.370 196 H C -0.099 175.264 175.328 0.058 0.000 1.172 196 H CA -0.118 55.956 56.048 0.043 0.000 1.426 196 H CB 0.573 30.360 29.762 0.041 0.000 1.438 196 H HN 0.049 nan 8.280 nan 0.000 0.612 197 D N 1.044 121.531 120.400 0.146 0.000 2.506 197 D HA 0.021 4.662 4.640 0.002 0.000 0.272 197 D C 1.380 177.717 176.300 0.061 0.000 1.214 197 D CA -0.873 53.201 54.000 0.124 0.000 1.067 197 D CB 0.747 41.670 40.800 0.205 0.000 1.117 197 D HN 0.421 nan 8.370 nan 0.000 0.578 198 L N -0.215 120.898 121.223 -0.183 0.000 2.017 198 L HA -0.083 4.258 4.340 0.002 0.000 0.208 198 L C 2.029 178.866 176.870 -0.055 0.000 1.073 198 L CA 1.894 56.549 54.840 -0.308 0.000 0.745 198 L CB -0.684 40.858 42.059 -0.862 0.000 0.894 198 L HN 0.408 nan 8.230 nan 0.000 0.432 199 K N -0.959 119.439 120.400 -0.004 0.000 2.103 199 K HA -0.246 4.075 4.320 0.002 0.000 0.207 199 K C 2.266 178.929 176.600 0.106 0.000 1.048 199 K CA 1.613 57.933 56.287 0.054 0.000 0.930 199 K CB -0.215 32.309 32.500 0.040 0.000 0.716 199 K HN 0.168 nan 8.250 nan 0.000 0.444 200 R N 1.082 121.647 120.500 0.109 0.000 2.066 200 R HA -0.120 4.221 4.340 0.002 0.000 0.232 200 R C 2.349 178.732 176.300 0.139 0.000 1.131 200 R CA 1.640 57.814 56.100 0.124 0.000 0.955 200 R CB -1.009 29.367 30.300 0.128 0.000 0.851 200 R HN 0.326 nan 8.270 nan 0.000 0.432 201 C N 0.346 119.731 119.300 0.142 0.000 2.425 201 C HA -0.052 4.409 4.460 0.002 0.000 0.277 201 C C 2.659 177.707 174.990 0.097 0.000 1.280 201 C CA 1.281 60.359 59.018 0.099 0.000 1.744 201 C CB -0.903 26.926 27.740 0.148 0.000 1.989 201 C HN 0.676 nan 8.230 nan 0.000 0.491 202 Q N -1.440 118.428 119.800 0.114 0.000 2.084 202 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 202 Q C 2.055 178.132 176.000 0.128 0.000 0.978 202 Q CA 2.101 57.975 55.803 0.119 0.000 0.844 202 Q CB -0.455 28.370 28.738 0.145 0.000 0.898 202 Q HN 0.884 nan 8.270 nan 0.000 0.426 203 Y N 0.181 120.508 120.300 0.044 0.000 2.114 203 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 203 Y C 1.985 177.902 175.900 0.028 0.000 1.143 203 Y CA 1.711 59.834 58.100 0.038 0.000 1.135 203 Y CB -0.330 38.149 38.460 0.032 0.000 0.980 203 Y HN -0.076 nan 8.280 nan 0.000 0.499 204 V N -0.311 119.669 119.914 0.110 0.000 2.343 204 V HA -0.327 3.794 4.120 0.002 0.000 0.247 204 V C 2.269 178.329 176.094 -0.057 0.000 1.051 204 V CA 2.422 64.723 62.300 0.002 0.000 1.036 204 V CB -1.170 30.680 31.823 0.044 0.000 0.654 204 V HN 0.499 nan 8.190 nan 0.000 0.451 205 T N -0.476 114.071 114.554 -0.012 0.000 2.746 205 T HA -0.205 4.146 4.350 0.002 0.000 0.267 205 T C 1.823 176.509 174.700 -0.024 0.000 1.039 205 T CA 1.687 63.786 62.100 -0.001 0.000 1.142 205 T CB -0.224 68.667 68.868 0.038 0.000 0.866 205 T HN 0.593 nan 8.240 nan 0.000 0.444 206 E N 0.524 120.692 120.200 -0.053 0.000 2.077 206 E HA -0.121 4.229 4.350 0.002 0.000 0.193 206 E C 2.393 178.929 176.600 -0.108 0.000 0.989 206 E CA 0.778 57.139 56.400 -0.065 0.000 0.800 206 E CB 0.051 29.707 29.700 -0.074 0.000 0.746 206 E HN 0.211 nan 8.360 nan 0.000 0.452 207 K N 0.431 120.703 120.400 -0.214 0.000 2.097 207 K HA -0.063 4.258 4.320 0.002 0.000 0.205 207 K C 2.202 178.748 176.600 -0.089 0.000 1.050 207 K CA 0.603 56.774 56.287 -0.194 0.000 0.938 207 K CB -0.564 31.751 32.500 -0.308 0.000 0.718 207 K HN 0.057 nan 8.250 nan 0.000 0.442 208 V N 1.908 121.781 119.914 -0.069 0.000 2.307 208 V HA -0.187 3.934 4.120 0.002 0.000 0.245 208 V C 2.423 178.505 176.094 -0.020 0.000 1.045 208 V CA 1.394 63.672 62.300 -0.036 0.000 1.024 208 V CB -0.429 31.380 31.823 -0.024 0.000 0.651 208 V HN 0.171 nan 8.190 nan 0.000 0.449 209 L N -0.005 121.222 121.223 0.006 0.000 2.141 209 L HA -0.120 4.221 4.340 0.002 0.000 0.209 209 L C 2.695 179.644 176.870 0.133 0.000 1.094 209 L CA 1.360 56.243 54.840 0.072 0.000 0.763 209 L CB -0.781 41.345 42.059 0.111 0.000 0.908 209 L HN 0.367 nan 8.230 nan 0.000 0.437 210 A N 0.172 123.035 122.820 0.072 0.000 1.933 210 A HA -0.137 4.184 4.320 0.002 0.000 0.218 210 A C 2.544 180.163 177.584 0.058 0.000 1.175 210 A CA 1.646 53.731 52.037 0.080 0.000 0.628 210 A CB -0.562 18.453 19.000 0.025 0.000 0.814 210 A HN 0.389 nan 8.150 nan 0.000 0.444 211 A N -0.581 122.246 122.820 0.011 0.000 1.898 211 A HA 0.034 4.355 4.320 0.002 0.000 0.216 211 A C 2.225 179.785 177.584 -0.041 0.000 1.181 211 A CA 1.665 53.697 52.037 -0.009 0.000 0.620 211 A CB -0.908 18.080 19.000 -0.020 0.000 0.819 211 A HN 0.353 nan 8.150 nan 0.000 0.442 212 V N -1.379 118.480 119.914 -0.091 0.000 2.287 212 V HA -0.294 3.827 4.120 0.002 0.000 0.248 212 V C 2.387 178.280 176.094 -0.335 0.000 1.053 212 V CA 2.122 64.279 62.300 -0.237 0.000 1.027 212 V CB -1.020 30.596 31.823 -0.345 0.000 0.646 212 V HN 0.669 nan 8.190 nan 0.000 0.447 213 Y N 0.192 120.477 120.300 -0.025 0.000 2.373 213 Y HA -0.137 4.414 4.550 0.001 0.000 0.293 213 Y C 2.399 178.298 175.900 -0.002 0.000 1.129 213 Y CA 1.597 59.686 58.100 -0.017 0.000 1.226 213 Y CB -0.345 38.105 38.460 -0.016 0.000 1.000 213 Y HN 0.169 nan 8.280 nan 0.000 0.549 214 K N 0.839 121.292 120.400 0.089 0.000 2.097 214 K HA -0.074 4.247 4.320 0.002 0.000 0.205 214 K C 2.126 178.748 176.600 0.038 0.000 1.050 214 K CA 1.373 57.697 56.287 0.062 0.000 0.938 214 K CB -0.589 31.937 32.500 0.043 0.000 0.718 214 K HN 0.153 nan 8.250 nan 0.000 0.442 215 A N 0.804 123.630 122.820 0.009 0.000 1.902 215 A HA -0.069 4.252 4.320 0.002 0.000 0.217 215 A C 2.225 179.843 177.584 0.056 0.000 1.181 215 A CA 1.513 53.573 52.037 0.039 0.000 0.623 215 A CB -0.693 18.288 19.000 -0.031 0.000 0.818 215 A HN 0.315 nan 8.150 nan 0.000 0.443 216 L N -0.546 120.654 121.223 -0.038 0.000 2.083 216 L HA -0.173 4.168 4.340 0.002 0.000 0.209 216 L C 2.933 179.833 176.870 0.051 0.000 1.083 216 L CA 1.573 56.397 54.840 -0.027 0.000 0.752 216 L CB -0.503 41.509 42.059 -0.079 0.000 0.899 216 L HN 0.544 nan 8.230 nan 0.000 0.433 217 S N -0.166 115.573 115.700 0.064 0.000 2.355 217 S HA -0.192 4.279 4.470 0.002 0.000 0.222 217 S C 1.605 176.199 174.600 -0.011 0.000 1.031 217 S CA 1.533 59.772 58.200 0.066 0.000 0.993 217 S CB -0.172 63.074 63.200 0.077 0.000 0.859 217 S HN 0.391 nan 8.310 nan 0.000 0.453 218 D N 0.504 120.878 120.400 -0.043 0.000 2.178 218 D HA -0.073 4.568 4.640 0.002 0.000 0.201 218 D C 1.339 177.350 176.300 -0.482 0.000 0.980 218 D CA 1.063 54.949 54.000 -0.191 0.000 0.842 218 D CB -0.459 40.264 40.800 -0.128 0.000 0.948 218 D HN 0.613 nan 8.370 nan 0.000 0.472 219 H N -0.693 118.192 119.070 -0.309 0.000 2.526 219 H HA 0.078 4.635 4.556 0.001 0.000 0.274 219 H C -0.130 175.051 175.328 -0.245 0.000 0.999 219 H CA 0.157 56.014 56.048 -0.319 0.000 1.157 219 H CB -0.002 29.667 29.762 -0.155 0.000 1.407 219 H HN 0.408 nan 8.280 nan 0.000 0.568 220 H N -0.620 118.509 119.070 0.098 0.000 2.839 220 H HA -0.125 4.432 4.556 0.002 0.000 0.298 220 H C -0.101 175.286 175.328 0.097 0.000 1.224 220 H CA -0.132 55.966 56.048 0.083 0.000 1.144 220 H CB -1.469 28.331 29.762 0.063 0.000 1.372 220 H HN 0.212 nan 8.280 nan 0.000 0.408 221 I N 0.940 121.609 120.570 0.164 0.000 2.529 221 I HA -0.038 4.133 4.170 0.002 0.000 0.284 221 I C 0.934 177.165 176.117 0.190 0.000 1.082 221 I CA -0.233 61.147 61.300 0.133 0.000 1.406 221 I CB -0.165 37.865 38.000 0.050 0.000 1.405 221 I HN 0.204 nan 8.210 nan 0.000 0.548 222 Y N 6.609 126.937 120.300 0.046 0.000 2.600 222 Y HA 0.242 4.793 4.550 0.001 0.000 0.351 222 Y C 0.855 176.783 175.900 0.046 0.000 1.042 222 Y CA -0.276 57.852 58.100 0.048 0.000 1.333 222 Y CB 0.403 38.885 38.460 0.036 0.000 1.172 222 Y HN 0.504 nan 8.280 nan 0.000 0.517 223 L N 3.088 124.232 121.223 -0.132 0.000 2.079 223 L HA -0.218 4.122 4.340 0.002 0.000 0.210 223 L C 1.610 178.290 176.870 -0.317 0.000 1.081 223 L CA 1.523 56.278 54.840 -0.143 0.000 0.752 223 L CB -0.207 41.835 42.059 -0.028 0.000 0.896 223 L HN 0.512 nan 8.230 nan 0.000 0.433 224 E N 0.283 120.087 120.200 -0.660 0.000 2.265 224 E HA -0.107 4.244 4.350 0.002 0.000 0.196 224 E C 1.744 178.071 176.600 -0.455 0.000 0.996 224 E CA 0.991 57.052 56.400 -0.566 0.000 0.832 224 E CB -0.200 29.123 29.700 -0.629 0.000 0.756 224 E HN 0.432 nan 8.360 nan 0.000 0.491 225 G N 0.557 109.034 108.800 -0.538 0.000 3.702 225 G HA2 0.145 4.106 3.960 0.002 0.000 0.288 225 G HA3 0.145 4.106 3.960 0.002 0.000 0.288 225 G C -0.049 174.823 174.900 -0.046 0.000 1.193 225 G CA 0.265 45.326 45.100 -0.066 0.000 0.952 225 G HN 0.215 nan 8.290 nan 0.000 0.544 226 T N -2.438 112.050 114.554 -0.109 0.000 2.841 226 T HA 0.766 5.117 4.350 0.002 0.000 0.296 226 T C -0.915 173.723 174.700 -0.103 0.000 1.166 226 T CA -0.841 61.215 62.100 -0.073 0.000 1.007 226 T CB 2.249 71.088 68.868 -0.048 0.000 1.253 226 T HN -0.042 nan 8.240 nan 0.000 0.511 227 L N 0.681 121.852 121.223 -0.086 0.000 2.393 227 L HA 0.729 5.069 4.340 0.002 0.000 0.260 227 L C -1.472 175.342 176.870 -0.093 0.000 1.002 227 L CA -1.335 53.427 54.840 -0.129 0.000 0.818 227 L CB 2.279 44.233 42.059 -0.174 0.000 1.369 227 L HN 0.653 nan 8.230 nan 0.000 0.412 228 L N 2.333 123.469 121.223 -0.146 0.000 2.322 228 L HA 0.457 4.798 4.340 0.002 0.000 0.281 228 L C -0.522 176.236 176.870 -0.188 0.000 1.014 228 L CA -0.102 54.658 54.840 -0.133 0.000 0.815 228 L CB 1.329 43.305 42.059 -0.139 0.000 1.247 228 L HN 0.526 nan 8.230 nan 0.000 0.421 229 K N 7.356 127.690 120.400 -0.110 0.000 2.484 229 K HA 0.526 4.847 4.320 0.002 0.000 0.226 229 K C -2.770 173.805 176.600 -0.041 0.000 1.031 229 K CA -1.562 54.673 56.287 -0.087 0.000 1.026 229 K CB 0.956 33.452 32.500 -0.008 0.000 1.412 229 K HN 0.432 nan 8.250 nan 0.000 0.492 230 P HA 0.192 nan 4.420 nan 0.000 0.288 230 P C -1.212 176.195 177.300 0.178 0.000 1.297 230 P CA -0.744 62.375 63.100 0.031 0.000 0.864 230 P CB 1.006 32.701 31.700 -0.009 0.000 1.237 231 N N 0.572 119.373 118.700 0.168 0.000 2.513 231 N HA 0.172 4.913 4.740 0.002 0.000 0.274 231 N C 0.179 175.842 175.510 0.256 0.000 1.189 231 N CA -0.275 52.890 53.050 0.192 0.000 0.975 231 N CB 0.454 39.010 38.487 0.115 0.000 1.157 231 N HN 0.391 nan 8.380 nan 0.000 0.465 232 M N 0.504 120.209 119.600 0.176 0.000 2.202 232 M HA 0.140 4.621 4.480 0.002 0.000 0.316 232 M C -0.092 176.235 176.300 0.045 0.000 1.138 232 M CA -0.682 54.625 55.300 0.013 0.000 1.151 232 M CB 0.985 33.469 32.600 -0.193 0.000 1.422 232 M HN 0.222 nan 8.290 nan 0.000 0.471 233 V N 1.679 121.606 119.914 0.023 0.000 2.408 233 V HA 0.349 4.470 4.120 0.002 0.000 0.267 233 V C 0.288 176.383 176.094 0.001 0.000 1.047 233 V CA -0.195 62.127 62.300 0.037 0.000 0.937 233 V CB 0.274 32.127 31.823 0.051 0.000 0.999 233 V HN 1.005 nan 8.190 nan 0.000 0.472 234 T N 4.181 118.742 114.554 0.012 0.000 2.841 234 T HA 0.666 5.017 4.350 0.002 0.000 0.296 234 T C -3.033 171.646 174.700 -0.035 0.000 1.166 234 T CA -2.041 60.043 62.100 -0.028 0.000 1.007 234 T CB 2.634 71.508 68.868 0.010 0.000 1.253 234 T HN 0.375 nan 8.240 nan 0.000 0.511 235 P HA 0.338 nan 4.420 nan 0.000 0.274 235 P C 0.548 177.768 177.300 -0.133 0.000 1.256 235 P CA -0.082 62.949 63.100 -0.115 0.000 0.795 235 P CB 0.119 31.802 31.700 -0.029 0.000 1.038 236 G N -0.645 107.876 108.800 -0.465 0.000 2.594 236 G HA2 -0.080 3.881 3.960 0.002 0.000 0.243 236 G HA3 -0.080 3.881 3.960 0.002 0.000 0.243 236 G C 0.867 175.674 174.900 -0.155 0.000 1.229 236 G CA 0.092 44.822 45.100 -0.617 0.000 0.843 236 G HN 0.682 nan 8.290 nan 0.000 0.578 237 H N 0.782 119.781 119.070 -0.118 0.000 2.457 237 H HA -0.007 4.549 4.556 0.001 0.000 0.297 237 H C 2.058 177.356 175.328 -0.050 0.000 1.092 237 H CA 2.104 58.121 56.048 -0.050 0.000 1.309 237 H CB 0.259 30.010 29.762 -0.017 0.000 1.382 237 H HN 0.441 nan 8.280 nan 0.000 0.535 238 A N -0.715 122.020 122.820 -0.142 0.000 2.594 238 A HA 0.233 4.554 4.320 0.002 0.000 0.287 238 A C 0.242 177.755 177.584 -0.118 0.000 1.227 238 A CA -0.051 51.885 52.037 -0.168 0.000 0.952 238 A CB -0.990 17.957 19.000 -0.089 0.000 1.161 238 A HN 0.449 nan 8.150 nan 0.000 0.524 239 C N 0.588 119.818 119.300 -0.118 0.000 2.648 239 C HA 0.303 4.764 4.460 0.002 0.000 0.419 239 C C 2.057 177.021 174.990 -0.043 0.000 1.352 239 C CA 0.972 59.949 59.018 -0.069 0.000 1.816 239 C CB -0.570 27.150 27.740 -0.033 0.000 2.598 239 C HN 0.646 nan 8.230 nan 0.000 0.598 240 T N 3.078 117.611 114.554 -0.035 0.000 2.821 240 T HA -0.123 4.228 4.350 0.002 0.000 0.267 240 T C 0.857 175.521 174.700 -0.059 0.000 1.046 240 T CA 1.114 63.187 62.100 -0.045 0.000 1.139 240 T CB -0.172 68.673 68.868 -0.039 0.000 0.871 240 T HN 0.842 nan 8.240 nan 0.000 0.454 241 Q N 1.461 121.228 119.800 -0.054 0.000 2.352 241 Q HA 0.106 4.447 4.340 0.002 0.000 0.260 241 Q C -0.668 175.206 176.000 -0.210 0.000 0.976 241 Q CA 0.030 55.739 55.803 -0.158 0.000 0.881 241 Q CB 0.447 29.083 28.738 -0.169 0.000 1.235 241 Q HN 0.021 nan 8.270 nan 0.000 0.419 242 K N 2.741 122.932 120.400 -0.348 0.000 2.208 242 K HA 0.425 4.746 4.320 0.002 0.000 0.247 242 K C -1.260 175.037 176.600 -0.505 0.000 0.953 242 K CA -0.445 55.690 56.287 -0.255 0.000 0.837 242 K CB 1.215 33.626 32.500 -0.147 0.000 1.131 242 K HN 0.489 nan 8.250 nan 0.000 0.431 243 Y N -1.170 119.097 120.300 -0.056 0.000 2.634 243 Y HA 0.303 4.854 4.550 0.001 0.000 0.340 243 Y C 0.700 176.538 175.900 -0.104 0.000 1.058 243 Y CA -0.903 57.169 58.100 -0.047 0.000 1.081 243 Y CB 1.738 40.190 38.460 -0.012 0.000 1.295 243 Y HN 0.623 nan 8.280 nan 0.000 0.487 244 S N -0.862 114.891 115.700 0.089 0.000 2.713 244 S HA 0.282 4.752 4.470 0.002 0.000 0.283 244 S C 0.400 174.964 174.600 -0.059 0.000 1.161 244 S CA -0.572 57.593 58.200 -0.058 0.000 0.999 244 S CB 0.706 63.914 63.200 0.012 0.000 1.039 244 S HN 0.743 nan 8.310 nan 0.000 0.548 245 H N 0.624 119.736 119.070 0.071 0.000 2.423 245 H HA 0.009 4.566 4.556 0.002 0.000 0.297 245 H C 1.585 176.937 175.328 0.040 0.000 1.075 245 H CA 1.740 57.817 56.048 0.048 0.000 1.342 245 H CB -0.221 29.563 29.762 0.037 0.000 1.395 245 H HN 0.682 nan 8.280 nan 0.000 0.530 246 E N 0.948 121.237 120.200 0.148 0.000 2.106 246 E HA -0.103 4.248 4.350 0.002 0.000 0.192 246 E C 2.186 178.832 176.600 0.077 0.000 0.984 246 E CA 0.732 57.187 56.400 0.093 0.000 0.806 246 E CB -0.039 29.710 29.700 0.081 0.000 0.750 246 E HN 0.592 nan 8.360 nan 0.000 0.458 247 E N 0.101 120.383 120.200 0.137 0.000 2.072 247 E HA -0.103 4.248 4.350 0.002 0.000 0.191 247 E C 2.111 178.795 176.600 0.139 0.000 0.985 247 E CA 0.693 57.229 56.400 0.227 0.000 0.801 247 E CB -0.120 29.781 29.700 0.334 0.000 0.750 247 E HN 0.253 nan 8.360 nan 0.000 0.452 248 I N 1.257 121.877 120.570 0.083 0.000 2.226 248 I HA -0.278 3.893 4.170 0.002 0.000 0.245 248 I C 2.544 178.655 176.117 -0.010 0.000 1.100 248 I CA 0.959 62.273 61.300 0.024 0.000 1.374 248 I CB -0.254 37.768 38.000 0.036 0.000 1.057 248 I HN 0.089 nan 8.210 nan 0.000 0.413 249 A N 0.194 123.009 122.820 -0.007 0.000 1.902 249 A HA -0.265 4.056 4.320 0.002 0.000 0.217 249 A C 2.254 179.786 177.584 -0.087 0.000 1.181 249 A CA 1.879 53.893 52.037 -0.040 0.000 0.623 249 A CB -0.567 18.428 19.000 -0.009 0.000 0.818 249 A HN 0.386 nan 8.150 nan 0.000 0.443 250 M N 0.292 119.785 119.600 -0.177 0.000 2.117 250 M HA 0.009 4.489 4.480 0.002 0.000 0.262 250 M C 2.120 178.167 176.300 -0.422 0.000 1.065 250 M CA 1.722 56.777 55.300 -0.408 0.000 1.114 250 M CB -0.669 31.447 32.600 -0.806 0.000 1.361 250 M HN 0.358 nan 8.290 nan 0.000 0.408 251 A N -1.236 121.435 122.820 -0.249 0.000 1.902 251 A HA -0.131 4.190 4.320 0.002 0.000 0.217 251 A C 2.193 179.796 177.584 0.032 0.000 1.181 251 A CA 2.248 54.307 52.037 0.036 0.000 0.623 251 A CB -1.351 17.758 19.000 0.183 0.000 0.818 251 A HN 0.565 nan 8.150 nan 0.000 0.443 252 T N -0.364 114.193 114.554 0.005 0.000 2.701 252 T HA -0.106 4.245 4.350 0.002 0.000 0.263 252 T C 1.894 176.648 174.700 0.090 0.000 1.040 252 T CA 1.629 63.755 62.100 0.043 0.000 1.147 252 T CB -0.473 68.377 68.868 -0.029 0.000 0.865 252 T HN 0.135 nan 8.240 nan 0.000 0.426 253 V N 1.645 121.603 119.914 0.072 0.000 2.407 253 V HA -0.183 3.938 4.120 0.002 0.000 0.248 253 V C 2.769 178.941 176.094 0.129 0.000 1.055 253 V CA 1.935 64.319 62.300 0.140 0.000 1.049 253 V CB -1.137 30.746 31.823 0.101 0.000 0.662 253 V HN 0.545 nan 8.190 nan 0.000 0.455 254 T N 0.359 114.942 114.554 0.049 0.000 2.737 254 T HA -0.133 4.218 4.350 0.002 0.000 0.265 254 T C 2.103 176.863 174.700 0.100 0.000 1.038 254 T CA 1.589 63.726 62.100 0.062 0.000 1.144 254 T CB -0.416 68.474 68.868 0.036 0.000 0.866 254 T HN 0.571 nan 8.240 nan 0.000 0.434 255 A N 1.281 124.158 122.820 0.095 0.000 1.908 255 A HA -0.027 4.294 4.320 0.002 0.000 0.218 255 A C 2.303 179.933 177.584 0.076 0.000 1.181 255 A CA 1.315 53.403 52.037 0.084 0.000 0.627 255 A CB -0.877 18.170 19.000 0.078 0.000 0.818 255 A HN 0.481 nan 8.150 nan 0.000 0.445 256 L N -1.399 119.873 121.223 0.082 0.000 2.056 256 L HA -0.153 4.188 4.340 0.002 0.000 0.207 256 L C 2.806 179.801 176.870 0.209 0.000 1.078 256 L CA 1.412 56.255 54.840 0.005 0.000 0.749 256 L CB -0.480 41.474 42.059 -0.175 0.000 0.901 256 L HN 0.322 nan 8.230 nan 0.000 0.433 257 R N -0.011 120.699 120.500 0.349 0.000 2.152 257 R HA -0.117 4.224 4.340 0.002 0.000 0.232 257 R C 2.136 178.543 176.300 0.178 0.000 1.117 257 R CA 1.072 57.370 56.100 0.329 0.000 0.981 257 R CB -0.144 30.268 30.300 0.186 0.000 0.870 257 R HN 0.348 nan 8.270 nan 0.000 0.451 258 R N -0.701 119.875 120.500 0.125 0.000 2.310 258 R HA 0.024 4.365 4.340 0.002 0.000 0.202 258 R C 1.246 177.580 176.300 0.057 0.000 0.933 258 R CA 1.324 57.472 56.100 0.080 0.000 1.054 258 R CB 0.513 30.856 30.300 0.071 0.000 0.985 258 R HN 0.315 nan 8.270 nan 0.000 0.489 259 T N -4.837 109.747 114.554 0.050 0.000 3.098 259 T HA 0.152 4.503 4.350 0.002 0.000 0.256 259 T C 0.437 175.068 174.700 -0.114 0.000 0.921 259 T CA -0.292 61.815 62.100 0.012 0.000 0.916 259 T CB 0.299 69.192 68.868 0.042 0.000 1.246 259 T HN -0.169 nan 8.240 nan 0.000 0.511 260 V N 4.420 124.241 119.914 -0.155 0.000 2.368 260 V HA 0.408 4.529 4.120 0.002 0.000 0.266 260 V C -2.544 173.489 176.094 -0.103 0.000 1.045 260 V CA -2.016 60.023 62.300 -0.436 0.000 0.899 260 V CB 0.569 32.040 31.823 -0.587 0.000 1.006 260 V HN 0.231 nan 8.190 nan 0.000 0.470 261 P HA 0.128 nan 4.420 nan 0.000 0.266 261 P C -2.005 175.372 177.300 0.129 0.000 1.195 261 P CA -1.006 62.051 63.100 -0.071 0.000 0.768 261 P CB 0.182 31.796 31.700 -0.143 0.000 0.838 262 P HA -0.225 nan 4.420 nan 0.000 0.218 262 P C 1.133 178.463 177.300 0.050 0.000 1.146 262 P CA 1.687 64.775 63.100 -0.020 0.000 0.813 262 P CB -0.271 31.356 31.700 -0.120 0.000 0.778 263 A N -0.797 122.038 122.820 0.025 0.000 2.019 263 A HA -0.074 4.247 4.320 0.002 0.000 0.219 263 A C 1.081 178.657 177.584 -0.013 0.000 1.164 263 A CA 0.721 52.755 52.037 -0.006 0.000 0.644 263 A CB -1.297 17.685 19.000 -0.029 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.294 121.228 119.914 0.033 0.000 2.493 264 V HA -0.016 4.105 4.120 0.002 0.000 0.292 264 V C 1.656 177.753 176.094 0.006 0.000 1.016 264 V CA 0.914 63.205 62.300 -0.015 0.000 1.097 264 V CB 0.555 32.323 31.823 -0.092 0.000 0.947 264 V HN 0.552 nan 8.190 nan 0.000 0.479 265 T N 3.670 118.145 114.554 -0.131 0.000 2.788 265 T HA 0.097 4.448 4.350 0.002 0.000 0.268 265 T C 0.749 175.341 174.700 -0.180 0.000 1.044 265 T CA 1.419 63.370 62.100 -0.248 0.000 1.139 265 T CB -0.008 68.570 68.868 -0.483 0.000 0.867 265 T HN 0.969 nan 8.240 nan 0.000 0.454 266 G N -0.518 108.180 108.800 -0.170 0.000 2.673 266 G HA2 0.512 4.472 3.960 0.002 0.000 0.292 266 G HA3 0.512 4.472 3.960 0.002 0.000 0.292 266 G C -2.044 172.697 174.900 -0.266 0.000 1.450 266 G CA -0.627 44.371 45.100 -0.170 0.000 0.837 266 G HN 0.062 nan 8.290 nan 0.000 0.505 267 V N 1.259 120.977 119.914 -0.326 0.000 2.378 267 V HA 0.626 4.747 4.120 0.002 0.000 0.288 267 V C 0.099 175.875 176.094 -0.531 0.000 1.016 267 V CA -0.453 61.533 62.300 -0.522 0.000 0.840 267 V CB 1.500 32.876 31.823 -0.745 0.000 0.994 267 V HN 1.069 nan 8.190 nan 0.000 0.431 268 T N 1.896 116.176 114.554 -0.457 0.000 2.963 268 T HA 0.586 4.937 4.350 0.002 0.000 0.343 268 T C -0.488 174.075 174.700 -0.228 0.000 1.146 268 T CA -0.407 61.497 62.100 -0.328 0.000 1.016 268 T CB -0.159 68.551 68.868 -0.264 0.000 1.046 268 T HN 0.125 nan 8.240 nan 0.000 0.496 269 F N 3.508 123.462 119.950 0.007 0.000 2.572 269 F HA 0.342 4.870 4.527 0.001 0.000 0.370 269 F C 0.844 176.810 175.800 0.278 0.000 1.103 269 F CA -1.232 56.844 58.000 0.128 0.000 1.286 269 F CB 0.225 39.339 39.000 0.190 0.000 1.105 269 F HN 0.557 nan 8.300 nan 0.000 0.583 270 L N 0.675 122.152 121.223 0.423 0.000 2.399 270 L HA 0.468 4.809 4.340 0.002 0.000 0.266 270 L C 0.916 177.969 176.870 0.305 0.000 1.114 270 L CA -0.149 54.898 54.840 0.345 0.000 0.804 270 L CB 0.763 42.935 42.059 0.189 0.000 1.146 270 L HN 0.604 nan 8.230 nan 0.000 0.451 271 S N 0.040 115.800 115.700 0.101 0.000 2.470 271 S HA 0.141 4.612 4.470 0.002 0.000 0.225 271 S C 1.459 176.004 174.600 -0.093 0.000 1.006 271 S CA 0.128 58.191 58.200 -0.227 0.000 0.934 271 S CB -0.932 61.903 63.200 -0.609 0.000 0.778 271 S HN 1.600 nan 8.310 nan 0.000 0.517 272 G N 1.358 110.146 108.800 -0.019 0.000 2.416 272 G HA2 0.058 4.019 3.960 0.002 0.000 0.301 272 G HA3 0.058 4.019 3.960 0.002 0.000 0.301 272 G C 1.032 175.902 174.900 -0.050 0.000 0.985 272 G CA 0.514 45.605 45.100 -0.015 0.000 0.934 272 G HN 1.816 nan 8.290 nan 0.000 0.513 273 G N -2.195 106.561 108.800 -0.073 0.000 2.195 273 G HA2 -0.220 3.741 3.960 0.002 0.000 0.224 273 G HA3 -0.220 3.741 3.960 0.002 0.000 0.224 273 G C 0.395 175.249 174.900 -0.075 0.000 0.990 273 G CA 0.639 45.685 45.100 -0.090 0.000 0.639 273 G HN 1.060 nan 8.290 nan 0.000 0.514 274 Q N 1.326 121.078 119.800 -0.080 0.000 2.394 274 Q HA 0.500 4.841 4.340 0.002 0.000 0.248 274 Q C 1.117 177.067 176.000 -0.083 0.000 0.992 274 Q CA 0.372 56.136 55.803 -0.065 0.000 0.888 274 Q CB 0.944 29.627 28.738 -0.091 0.000 1.257 274 Q HN 0.688 nan 8.270 nan 0.000 0.462 275 S N 0.771 116.446 115.700 -0.042 0.000 2.608 275 S HA 0.009 4.480 4.470 0.002 0.000 0.261 275 S C 0.728 175.282 174.600 -0.076 0.000 1.314 275 S CA -0.472 57.704 58.200 -0.039 0.000 0.992 275 S CB 0.754 63.953 63.200 -0.002 0.000 0.935 275 S HN 0.672 nan 8.310 nan 0.000 0.564 276 E N 0.550 120.714 120.200 -0.060 0.000 2.085 276 E HA -0.182 4.169 4.350 0.002 0.000 0.194 276 E C 1.903 178.459 176.600 -0.073 0.000 0.994 276 E CA 1.357 57.710 56.400 -0.078 0.000 0.801 276 E CB -0.104 29.577 29.700 -0.033 0.000 0.743 276 E HN 0.624 nan 8.360 nan 0.000 0.453 277 E N 0.657 120.843 120.200 -0.023 0.000 2.072 277 E HA -0.177 4.173 4.350 0.002 0.000 0.190 277 E C 2.007 178.604 176.600 -0.006 0.000 0.982 277 E CA 0.835 57.244 56.400 0.014 0.000 0.803 277 E CB -0.061 29.667 29.700 0.047 0.000 0.755 277 E HN 0.154 nan 8.360 nan 0.000 0.453 278 E N 1.085 121.280 120.200 -0.009 0.000 2.058 278 E HA -0.147 4.204 4.350 0.002 0.000 0.194 278 E C 1.877 178.449 176.600 -0.045 0.000 0.997 278 E CA 1.626 58.029 56.400 0.005 0.000 0.801 278 E CB -0.330 29.393 29.700 0.039 0.000 0.746 278 E HN 0.176 nan 8.360 nan 0.000 0.450 279 A N -0.251 122.504 122.820 -0.109 0.000 1.933 279 A HA -0.170 4.151 4.320 0.002 0.000 0.218 279 A C 2.423 179.989 177.584 -0.029 0.000 1.175 279 A CA 2.010 53.946 52.037 -0.169 0.000 0.628 279 A CB -0.645 18.040 19.000 -0.525 0.000 0.814 279 A HN 0.303 nan 8.150 nan 0.000 0.444 280 S N -0.339 115.317 115.700 -0.074 0.000 2.371 280 S HA -0.006 4.465 4.470 0.002 0.000 0.224 280 S C 1.793 176.364 174.600 -0.049 0.000 1.029 280 S CA 1.197 59.305 58.200 -0.153 0.000 0.978 280 S CB -0.405 62.522 63.200 -0.455 0.000 0.833 280 S HN 0.542 nan 8.310 nan 0.000 0.466 281 I N 2.236 122.804 120.570 -0.003 0.000 2.252 281 I HA -0.179 3.992 4.170 0.002 0.000 0.245 281 I C 2.069 178.117 176.117 -0.115 0.000 1.102 281 I CA 0.855 62.120 61.300 -0.060 0.000 1.385 281 I CB -0.395 37.394 38.000 -0.352 0.000 1.064 281 I HN 0.233 nan 8.210 nan 0.000 0.414 282 N N 0.763 119.410 118.700 -0.088 0.000 2.142 282 N HA -0.148 4.593 4.740 0.002 0.000 0.186 282 N C 1.828 177.312 175.510 -0.043 0.000 1.023 282 N CA 1.072 54.104 53.050 -0.030 0.000 0.852 282 N CB -0.399 38.082 38.487 -0.009 0.000 0.998 282 N HN 0.200 nan 8.380 nan 0.000 0.424 283 L N 1.646 122.862 121.223 -0.012 0.000 2.083 283 L HA -0.090 4.251 4.340 0.002 0.000 0.209 283 L C 1.785 178.682 176.870 0.045 0.000 1.083 283 L CA 1.607 56.459 54.840 0.020 0.000 0.752 283 L CB -0.966 41.164 42.059 0.118 0.000 0.899 283 L HN 0.099 nan 8.230 nan 0.000 0.433 284 N N -0.381 118.351 118.700 0.052 0.000 2.106 284 N HA -0.142 4.599 4.740 0.002 0.000 0.188 284 N C 1.831 177.375 175.510 0.057 0.000 1.029 284 N CA 1.540 54.640 53.050 0.083 0.000 0.848 284 N CB -0.232 38.346 38.487 0.153 0.000 1.007 284 N HN 0.448 nan 8.380 nan 0.000 0.423 285 A N 0.393 123.234 122.820 0.035 0.000 1.933 285 A HA -0.061 4.260 4.320 0.002 0.000 0.218 285 A C 2.276 179.876 177.584 0.027 0.000 1.175 285 A CA 1.017 53.075 52.037 0.036 0.000 0.628 285 A CB -0.745 18.288 19.000 0.055 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.444 286 I N -0.041 120.536 120.570 0.012 0.000 2.226 286 I HA -0.249 3.922 4.170 0.002 0.000 0.245 286 I C 2.028 178.189 176.117 0.073 0.000 1.100 286 I CA 1.173 62.484 61.300 0.019 0.000 1.374 286 I CB -0.351 37.626 38.000 -0.038 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 N N 0.754 119.504 118.700 0.083 0.000 2.459 287 N HA -0.099 4.642 4.740 0.002 0.000 0.181 287 N C 1.363 176.910 175.510 0.062 0.000 1.046 287 N CA 0.872 53.977 53.050 0.091 0.000 0.904 287 N CB 0.111 38.656 38.487 0.097 0.000 0.964 287 N HN 0.434 nan 8.380 nan 0.000 0.444 288 K N 0.067 120.496 120.400 0.049 0.000 2.367 288 K HA 0.103 4.424 4.320 0.002 0.000 0.194 288 K C 0.447 177.061 176.600 0.024 0.000 1.027 288 K CA -0.248 56.059 56.287 0.034 0.000 1.075 288 K CB 0.414 32.934 32.500 0.032 0.000 0.845 288 K HN 0.023 nan 8.250 nan 0.000 0.529 289 C N 4.270 123.585 119.300 0.024 0.000 2.590 289 C HA 0.051 4.512 4.460 0.002 0.000 0.411 289 C C -1.433 173.558 174.990 0.001 0.000 1.420 289 C CA -1.493 57.528 59.018 0.005 0.000 1.643 289 C CB 0.043 27.785 27.740 0.003 0.000 2.528 289 C HN 0.316 nan 8.230 nan 0.000 0.606 290 P HA 0.143 nan 4.420 nan 0.000 0.261 290 P C -0.587 176.699 177.300 -0.022 0.000 1.650 290 P CA 0.731 63.824 63.100 -0.012 0.000 0.846 290 P CB -0.376 31.319 31.700 -0.008 0.000 1.758 291 L N -0.293 120.917 121.223 -0.022 0.000 2.354 291 L HA 0.450 4.791 4.340 0.002 0.000 0.264 291 L C 0.389 177.235 176.870 -0.041 0.000 1.008 291 L CA -1.495 53.327 54.840 -0.030 0.000 0.819 291 L CB 2.578 44.621 42.059 -0.025 0.000 1.339 291 L HN -0.085 nan 8.230 nan 0.000 0.420 292 L N 2.243 123.425 121.223 -0.068 0.000 2.410 292 L HA 0.170 4.511 4.340 0.002 0.000 0.273 292 L C -0.593 176.157 176.870 -0.200 0.000 1.144 292 L CA 0.138 54.907 54.840 -0.118 0.000 0.863 292 L CB 0.151 42.134 42.059 -0.127 0.000 1.140 292 L HN 0.539 nan 8.230 nan 0.000 0.463 293 K N 6.864 127.122 120.400 -0.236 0.000 2.527 293 K HA 0.318 4.639 4.320 0.002 0.000 0.240 293 K C -1.866 174.401 176.600 -0.555 0.000 0.989 293 K CA -1.281 54.766 56.287 -0.399 0.000 0.985 293 K CB 1.219 33.708 32.500 -0.019 0.000 1.221 293 K HN 0.429 nan 8.250 nan 0.000 0.458 294 P HA -0.053 nan 4.420 nan 0.000 0.249 294 P C -0.945 175.975 177.300 -0.632 0.000 1.241 294 P CA 0.221 62.837 63.100 -0.807 0.000 0.781 294 P CB 0.164 31.367 31.700 -0.827 0.000 1.088 295 W N -0.739 120.524 121.300 -0.062 0.000 3.033 295 W HA 0.662 5.323 4.660 0.001 0.000 0.336 295 W C -0.634 175.838 176.519 -0.078 0.000 1.173 295 W CA -1.708 55.584 57.345 -0.089 0.000 1.185 295 W CB 0.984 30.371 29.460 -0.121 0.000 1.425 295 W HN -0.223 nan 8.180 nan 0.000 0.536 296 A N 2.320 125.241 122.820 0.169 0.000 2.511 296 A HA 0.488 4.809 4.320 0.002 0.000 0.242 296 A C -0.568 177.065 177.584 0.082 0.000 1.069 296 A CA 0.049 52.133 52.037 0.078 0.000 0.763 296 A CB 0.231 19.218 19.000 -0.021 0.000 1.001 296 A HN 0.639 nan 8.150 nan 0.000 0.498 297 L N 3.274 124.564 121.223 0.113 0.000 2.337 297 L HA 0.406 4.747 4.340 0.002 0.000 0.269 297 L C 0.491 177.451 176.870 0.150 0.000 1.018 297 L CA -0.152 54.779 54.840 0.151 0.000 0.876 297 L CB 1.170 43.420 42.059 0.320 0.000 1.236 297 L HN 0.917 nan 8.230 nan 0.000 0.436 298 T N 1.599 116.171 114.554 0.029 0.000 2.598 298 T HA 0.681 5.032 4.350 0.002 0.000 0.254 298 T C -1.122 173.589 174.700 0.018 0.000 0.889 298 T CA -0.343 61.765 62.100 0.014 0.000 1.091 298 T CB 1.127 69.867 68.868 -0.214 0.000 1.437 298 T HN 0.207 nan 8.240 nan 0.000 0.542 299 F N 0.017 119.812 119.950 -0.259 0.000 2.561 299 F HA 0.835 5.362 4.527 0.001 0.000 0.321 299 F C -0.085 175.497 175.800 -0.363 0.000 1.065 299 F CA -1.149 56.530 58.000 -0.534 0.000 0.934 299 F CB 1.788 40.005 39.000 -1.305 0.000 1.215 299 F HN 0.351 nan 8.300 nan 0.000 0.471 300 S N 2.216 117.857 115.700 -0.098 0.000 2.293 300 S HA 0.428 4.898 4.470 0.002 0.000 0.154 300 S C -1.838 172.968 174.600 0.343 0.000 1.602 300 S CA -0.380 57.851 58.200 0.052 0.000 1.260 300 S CB -0.579 62.641 63.200 0.032 0.000 1.270 300 S HN 0.505 nan 8.310 nan 0.000 0.416 301 Y N 1.108 121.587 120.300 0.298 0.000 2.323 301 Y HA 0.636 5.186 4.550 0.001 0.000 0.331 301 Y C 1.214 177.199 175.900 0.143 0.000 1.092 301 Y CA -0.789 57.433 58.100 0.203 0.000 1.150 301 Y CB 1.372 39.936 38.460 0.173 0.000 1.200 301 Y HN 0.497 nan 8.280 nan 0.000 0.472 302 G N 2.451 111.396 108.800 0.242 0.000 2.598 302 G HA2 0.021 3.982 3.960 0.002 0.000 0.225 302 G HA3 0.021 3.982 3.960 0.002 0.000 0.225 302 G C 1.387 176.349 174.900 0.103 0.000 1.631 302 G CA -0.181 45.002 45.100 0.138 0.000 0.821 302 G HN 0.536 nan 8.290 nan 0.000 0.610 303 R N 0.716 121.246 120.500 0.051 0.000 2.091 303 R HA -0.020 4.321 4.340 0.002 0.000 0.238 303 R C 2.747 179.048 176.300 0.002 0.000 1.136 303 R CA 1.365 57.477 56.100 0.020 0.000 0.959 303 R CB -0.408 29.882 30.300 -0.017 0.000 0.856 303 R HN 0.335 nan 8.270 nan 0.000 0.437 304 A N 0.306 123.085 122.820 -0.069 0.000 2.216 304 A HA -0.043 4.278 4.320 0.002 0.000 0.214 304 A C 1.812 179.405 177.584 0.014 0.000 1.160 304 A CA 0.972 52.928 52.037 -0.135 0.000 0.725 304 A CB -0.140 18.545 19.000 -0.526 0.000 0.784 304 A HN 0.227 nan 8.150 nan 0.000 0.472 305 L N -2.363 118.935 121.223 0.124 0.000 2.672 305 L HA 0.092 4.432 4.340 0.002 0.000 0.236 305 L C 2.072 179.073 176.870 0.220 0.000 1.092 305 L CA 0.351 55.313 54.840 0.203 0.000 0.887 305 L CB 0.174 42.420 42.059 0.313 0.000 1.168 305 L HN 0.402 nan 8.230 nan 0.000 0.502 306 Q N -0.787 119.099 119.800 0.144 0.000 2.316 306 Q HA 0.213 4.553 4.340 0.002 0.000 0.235 306 Q C 2.191 178.279 176.000 0.146 0.000 0.863 306 Q CA 0.540 56.433 55.803 0.149 0.000 0.939 306 Q CB 0.546 29.382 28.738 0.163 0.000 1.108 306 Q HN 0.373 nan 8.270 nan 0.000 0.522 307 A N 1.385 124.262 122.820 0.096 0.000 1.870 307 A HA -0.306 4.015 4.320 0.002 0.000 0.219 307 A C 2.222 179.858 177.584 0.086 0.000 1.224 307 A CA 2.454 54.533 52.037 0.070 0.000 0.650 307 A CB -0.913 18.109 19.000 0.036 0.000 0.836 307 A HN 0.281 nan 8.150 nan 0.000 0.454 308 S N -0.590 115.163 115.700 0.089 0.000 2.383 308 S HA 0.078 4.549 4.470 0.002 0.000 0.227 308 S C 2.278 176.959 174.600 0.134 0.000 1.026 308 S CA 1.087 59.343 58.200 0.094 0.000 0.981 308 S CB -0.487 62.760 63.200 0.079 0.000 0.818 308 S HN 0.849 nan 8.310 nan 0.000 0.472 309 A N 1.522 124.443 122.820 0.168 0.000 1.877 309 A HA -0.063 4.258 4.320 0.002 0.000 0.216 309 A C 2.114 179.870 177.584 0.288 0.000 1.186 309 A CA 1.384 53.549 52.037 0.212 0.000 0.620 309 A CB -0.797 18.324 19.000 0.203 0.000 0.822 309 A HN 0.415 nan 8.150 nan 0.000 0.443 310 L N 0.021 121.410 121.223 0.277 0.000 2.042 310 L HA -0.168 4.173 4.340 0.002 0.000 0.210 310 L C 2.377 179.377 176.870 0.216 0.000 1.076 310 L CA 2.677 57.665 54.840 0.247 0.000 0.749 310 L CB -0.453 41.648 42.059 0.071 0.000 0.893 310 L HN 0.496 nan 8.230 nan 0.000 0.432 311 K N -0.854 119.631 120.400 0.140 0.000 2.057 311 K HA -0.123 4.198 4.320 0.002 0.000 0.206 311 K C 1.929 178.596 176.600 0.112 0.000 1.050 311 K CA 1.211 57.552 56.287 0.089 0.000 0.935 311 K CB -0.210 32.327 32.500 0.063 0.000 0.715 311 K HN 0.407 nan 8.250 nan 0.000 0.439 312 A N 0.275 123.189 122.820 0.158 0.000 2.015 312 A HA -0.146 4.175 4.320 0.002 0.000 0.219 312 A C 1.765 179.492 177.584 0.239 0.000 1.163 312 A CA 1.038 53.172 52.037 0.163 0.000 0.646 312 A CB -0.721 18.374 19.000 0.159 0.000 0.806 312 A HN 0.714 nan 8.150 nan 0.000 0.448 313 W N 0.122 121.472 121.300 0.083 0.000 2.444 313 W HA 0.207 4.868 4.660 0.001 0.000 0.308 313 W C 1.636 178.196 176.519 0.067 0.000 1.183 313 W CA 1.623 59.034 57.345 0.110 0.000 1.340 313 W CB -0.632 28.925 29.460 0.162 0.000 1.138 313 W HN 0.641 nan 8.180 nan 0.000 0.510 314 G N 0.020 108.740 108.800 -0.133 0.000 2.200 314 G HA2 -0.135 3.826 3.960 0.002 0.000 0.267 314 G HA3 -0.135 3.826 3.960 0.002 0.000 0.267 314 G C 1.334 175.796 174.900 -0.730 0.000 0.993 314 G CA 1.343 46.234 45.100 -0.347 0.000 0.701 314 G HN 1.598 nan 8.290 nan 0.000 0.524 315 G N -1.522 106.267 108.800 -1.684 0.000 2.176 315 G HA2 -0.268 3.693 3.960 0.002 0.000 0.253 315 G HA3 -0.268 3.693 3.960 0.002 0.000 0.253 315 G C 0.305 174.681 174.900 -0.873 0.000 0.979 315 G CA 1.017 45.099 45.100 -1.698 0.000 0.641 315 G HN 1.031 nan 8.290 nan 0.000 0.530 316 K N 0.619 120.662 120.400 -0.595 0.000 2.227 316 K HA 0.418 4.739 4.320 0.002 0.000 0.280 316 K C 1.173 177.851 176.600 0.129 0.000 1.041 316 K CA -0.465 55.723 56.287 -0.164 0.000 0.905 316 K CB 1.234 33.682 32.500 -0.087 0.000 1.068 316 K HN 0.156 nan 8.250 nan 0.000 0.470 317 K N 1.791 122.235 120.400 0.074 0.000 2.209 317 K HA -0.166 4.155 4.320 0.002 0.000 0.204 317 K C 1.471 178.227 176.600 0.260 0.000 1.048 317 K CA 1.255 57.629 56.287 0.146 0.000 0.940 317 K CB 0.190 32.631 32.500 -0.098 0.000 0.729 317 K HN 0.597 nan 8.250 nan 0.000 0.451 318 E N 0.605 120.900 120.200 0.158 0.000 2.516 318 E HA -0.120 4.231 4.350 0.002 0.000 0.199 318 E C 0.398 177.101 176.600 0.171 0.000 1.069 318 E CA 0.731 57.217 56.400 0.143 0.000 0.876 318 E CB -0.086 29.663 29.700 0.082 0.000 0.843 318 E HN 0.208 nan 8.360 nan 0.000 0.530 319 N N 0.853 119.699 118.700 0.244 0.000 2.251 319 N HA 0.048 4.789 4.740 0.002 0.000 0.217 319 N C 1.346 177.037 175.510 0.301 0.000 1.124 319 N CA -0.116 53.084 53.050 0.250 0.000 0.843 319 N CB 0.289 38.926 38.487 0.251 0.000 1.024 319 N HN 0.126 nan 8.380 nan 0.000 0.501 320 L N 1.488 122.897 121.223 0.309 0.000 1.956 320 L HA -0.203 4.138 4.340 0.002 0.000 0.216 320 L C 1.924 178.866 176.870 0.119 0.000 1.073 320 L CA 1.970 56.940 54.840 0.218 0.000 0.762 320 L CB -0.313 41.870 42.059 0.207 0.000 0.889 320 L HN -0.087 nan 8.230 nan 0.000 0.433 321 K N -0.054 120.411 120.400 0.109 0.000 2.032 321 K HA -0.135 4.186 4.320 0.002 0.000 0.209 321 K C 2.129 178.780 176.600 0.085 0.000 1.048 321 K CA 1.640 57.974 56.287 0.078 0.000 0.927 321 K CB -1.068 31.474 32.500 0.071 0.000 0.712 321 K HN 0.537 nan 8.250 nan 0.000 0.441 322 A N 1.427 124.310 122.820 0.105 0.000 1.908 322 A HA -0.118 4.203 4.320 0.002 0.000 0.218 322 A C 2.446 180.102 177.584 0.120 0.000 1.181 322 A CA 2.289 54.389 52.037 0.104 0.000 0.627 322 A CB -0.638 18.429 19.000 0.111 0.000 0.818 322 A HN 0.335 nan 8.150 nan 0.000 0.445 323 A N -0.800 122.113 122.820 0.154 0.000 1.898 323 A HA -0.185 4.136 4.320 0.002 0.000 0.216 323 A C 2.121 179.779 177.584 0.123 0.000 1.181 323 A CA 1.565 53.704 52.037 0.169 0.000 0.620 323 A CB -0.579 18.557 19.000 0.226 0.000 0.819 323 A HN 0.647 nan 8.150 nan 0.000 0.442 324 Q N -1.041 118.808 119.800 0.082 0.000 2.124 324 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 324 Q C 2.047 178.113 176.000 0.110 0.000 0.977 324 Q CA 1.507 57.364 55.803 0.090 0.000 0.850 324 Q CB -0.150 28.612 28.738 0.040 0.000 0.901 324 Q HN 0.698 nan 8.270 nan 0.000 0.429 325 E N 1.001 121.247 120.200 0.078 0.000 2.085 325 E HA -0.199 4.152 4.350 0.002 0.000 0.194 325 E C 1.732 178.362 176.600 0.051 0.000 0.994 325 E CA 1.165 57.596 56.400 0.051 0.000 0.801 325 E CB 0.105 29.834 29.700 0.049 0.000 0.743 325 E HN 0.219 nan 8.360 nan 0.000 0.453 326 E N -0.611 119.640 120.200 0.085 0.000 2.106 326 E HA -0.182 4.169 4.350 0.002 0.000 0.192 326 E C 1.956 178.617 176.600 0.102 0.000 0.984 326 E CA 0.945 57.397 56.400 0.086 0.000 0.806 326 E CB -0.586 29.179 29.700 0.109 0.000 0.750 326 E HN 0.440 nan 8.360 nan 0.000 0.458 327 Y N 1.692 121.995 120.300 0.005 0.000 2.200 327 Y HA -0.182 4.368 4.550 0.001 0.000 0.290 327 Y C 2.192 178.078 175.900 -0.023 0.000 1.137 327 Y CA 0.937 59.028 58.100 -0.014 0.000 1.163 327 Y CB -0.511 37.924 38.460 -0.042 0.000 0.988 327 Y HN -0.202 nan 8.280 nan 0.000 0.518 328 V N 1.218 120.977 119.914 -0.257 0.000 2.332 328 V HA -0.352 3.769 4.120 0.002 0.000 0.248 328 V C 2.353 178.306 176.094 -0.235 0.000 1.055 328 V CA 2.434 64.532 62.300 -0.337 0.000 1.038 328 V CB -0.698 31.038 31.823 -0.144 0.000 0.651 328 V HN 0.350 nan 8.190 nan 0.000 0.450 329 K N -0.370 119.959 120.400 -0.119 0.000 2.063 329 K HA -0.187 4.134 4.320 0.002 0.000 0.208 329 K C 2.387 178.919 176.600 -0.112 0.000 1.048 329 K CA 1.315 57.557 56.287 -0.076 0.000 0.928 329 K CB -0.231 32.257 32.500 -0.020 0.000 0.713 329 K HN 0.277 nan 8.250 nan 0.000 0.442 330 R N 0.229 120.651 120.500 -0.131 0.000 2.115 330 R HA 0.044 4.385 4.340 0.002 0.000 0.226 330 R C 2.173 178.311 176.300 -0.269 0.000 1.100 330 R CA 1.173 57.178 56.100 -0.159 0.000 0.980 330 R CB -0.893 29.369 30.300 -0.064 0.000 0.875 330 R HN 0.226 nan 8.270 nan 0.000 0.445 331 A N 1.151 123.769 122.820 -0.337 0.000 1.898 331 A HA -0.064 4.257 4.320 0.002 0.000 0.216 331 A C 2.330 179.764 177.584 -0.250 0.000 1.181 331 A CA 1.002 52.833 52.037 -0.343 0.000 0.620 331 A CB -0.519 18.182 19.000 -0.498 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 L N -0.820 120.279 121.223 -0.207 0.000 2.017 332 L HA -0.188 4.153 4.340 0.002 0.000 0.208 332 L C 3.141 179.928 176.870 -0.138 0.000 1.073 332 L CA 1.068 55.833 54.840 -0.125 0.000 0.745 332 L CB -0.611 41.401 42.059 -0.079 0.000 0.894 332 L HN 0.441 nan 8.230 nan 0.000 0.432 333 A N 0.315 123.010 122.820 -0.207 0.000 1.883 333 A HA -0.224 4.097 4.320 0.002 0.000 0.217 333 A C 2.053 179.281 177.584 -0.592 0.000 1.186 333 A CA 2.017 53.812 52.037 -0.404 0.000 0.624 333 A CB -0.599 18.097 19.000 -0.508 0.000 0.822 333 A HN 0.467 nan 8.150 nan 0.000 0.444 334 N N -0.319 118.050 118.700 -0.552 0.000 2.331 334 N HA -0.095 4.646 4.740 0.002 0.000 0.180 334 N C 1.981 177.310 175.510 -0.302 0.000 1.019 334 N CA 1.275 53.940 53.050 -0.642 0.000 0.881 334 N CB -0.278 37.426 38.487 -1.304 0.000 0.972 334 N HN 0.508 nan 8.380 nan 0.000 0.435 335 S N 1.061 116.678 115.700 -0.138 0.000 2.368 335 S HA 0.019 4.490 4.470 0.002 0.000 0.225 335 S C 2.016 176.647 174.600 0.051 0.000 1.030 335 S CA 0.624 58.877 58.200 0.088 0.000 0.999 335 S CB -0.113 63.118 63.200 0.051 0.000 0.844 335 S HN 0.204 nan 8.310 nan 0.000 0.459 336 L N 0.919 122.144 121.223 0.003 0.000 2.056 336 L HA 0.002 4.343 4.340 0.002 0.000 0.207 336 L C 3.005 179.922 176.870 0.078 0.000 1.078 336 L CA 1.104 55.982 54.840 0.063 0.000 0.749 336 L CB -0.744 41.398 42.059 0.138 0.000 0.901 336 L HN 0.417 nan 8.230 nan 0.000 0.433 337 A N 0.172 122.994 122.820 0.004 0.000 1.908 337 A HA -0.271 4.049 4.320 0.002 0.000 0.218 337 A C 2.342 179.972 177.584 0.078 0.000 1.181 337 A CA 1.748 53.803 52.037 0.030 0.000 0.627 337 A CB -1.223 17.702 19.000 -0.124 0.000 0.818 337 A HN 0.717 nan 8.150 nan 0.000 0.445 338 C N -1.422 117.942 119.300 0.106 0.000 2.511 338 C HA 0.198 4.658 4.460 0.002 0.000 0.277 338 C C 1.626 176.676 174.990 0.099 0.000 1.451 338 C CA 0.588 59.690 59.018 0.140 0.000 1.735 338 C CB -1.717 26.137 27.740 0.190 0.000 1.704 338 C HN 0.626 nan 8.230 nan 0.000 0.571 339 Q N 0.034 119.885 119.800 0.085 0.000 2.164 339 Q HA 0.274 4.615 4.340 0.002 0.000 0.226 339 Q C 1.445 177.485 176.000 0.066 0.000 0.813 339 Q CA 0.444 56.287 55.803 0.067 0.000 0.978 339 Q CB 0.827 29.599 28.738 0.057 0.000 1.149 339 Q HN 0.716 nan 8.270 nan 0.000 0.489 340 G N 2.334 111.182 108.800 0.079 0.000 2.176 340 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 340 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 340 G C 0.353 175.295 174.900 0.071 0.000 1.024 340 G CA 0.609 45.754 45.100 0.075 0.000 0.755 340 G HN 0.273 nan 8.290 nan 0.000 0.507 341 K N -0.928 119.526 120.400 0.089 0.000 2.537 341 K HA 0.265 4.586 4.320 0.002 0.000 0.206 341 K C -0.006 176.664 176.600 0.116 0.000 1.041 341 K CA -0.593 55.740 56.287 0.076 0.000 1.090 341 K CB 0.799 33.336 32.500 0.061 0.000 0.833 341 K HN 0.369 nan 8.250 nan 0.000 0.493 342 Y N 2.170 122.464 120.300 -0.011 0.000 2.320 342 Y HA 0.212 4.763 4.550 0.001 0.000 0.334 342 Y C -0.252 175.631 175.900 -0.028 0.000 1.055 342 Y CA -0.634 57.453 58.100 -0.023 0.000 1.143 342 Y CB 1.156 39.597 38.460 -0.032 0.000 1.193 342 Y HN 0.006 nan 8.280 nan 0.000 0.477 343 T N 6.701 120.840 114.554 -0.693 0.000 2.906 343 T HA 0.402 4.753 4.350 0.002 0.000 0.302 343 T C -2.243 171.980 174.700 -0.794 0.000 1.002 343 T CA -1.587 60.165 62.100 -0.580 0.000 0.988 343 T CB 1.772 70.483 68.868 -0.262 0.000 0.972 343 T HN 0.503 nan 8.240 nan 0.000 0.447 344 P HA 0.002 nan 4.420 nan 0.000 0.203 344 P C 1.299 178.467 177.300 -0.220 0.000 1.202 344 P CA 0.774 63.614 63.100 -0.433 0.000 0.917 344 P CB 0.216 31.787 31.700 -0.214 0.000 0.750 345 S N -1.970 113.644 115.700 -0.144 0.000 2.738 345 S HA 0.355 4.826 4.470 0.002 0.000 0.216 345 S C 1.632 176.184 174.600 -0.080 0.000 0.968 345 S CA 0.921 59.069 58.200 -0.087 0.000 0.879 345 S CB -0.356 62.814 63.200 -0.049 0.000 0.837 345 S HN 0.376 nan 8.310 nan 0.000 0.622 346 G N -0.649 108.111 108.800 -0.067 0.000 3.258 346 G HA2 0.382 4.343 3.960 0.002 0.000 0.175 346 G HA3 0.382 4.343 3.960 0.002 0.000 0.175 346 G C -0.086 174.788 174.900 -0.042 0.000 1.261 346 G CA 0.352 45.420 45.100 -0.053 0.000 0.881 346 G HN 0.495 nan 8.290 nan 0.000 0.851 347 Q N -1.390 118.389 119.800 -0.035 0.000 0.850 347 Q HA -0.277 4.064 4.340 0.002 0.000 0.309 347 Q C 1.696 177.696 176.000 0.000 0.000 1.059 347 Q CA 0.621 56.416 55.803 -0.012 0.000 0.524 347 Q CB -1.389 27.337 28.738 -0.020 0.000 5.020 347 Q HN 0.842 nan 8.270 nan 0.000 0.398 348 A N 0.016 122.840 122.820 0.007 0.000 1.845 348 A HA 0.181 4.502 4.320 0.002 0.000 0.215 348 A C 1.650 179.230 177.584 -0.006 0.000 1.195 348 A CA 3.490 55.530 52.037 0.004 0.000 0.616 348 A CB -1.375 17.628 19.000 0.005 0.000 0.832 348 A HN 1.764 nan 8.150 nan 0.000 0.443 349 G N -1.148 107.646 108.800 -0.010 0.000 4.610 349 G HA2 -0.053 3.908 3.960 0.002 0.000 0.323 349 G HA3 -0.053 3.908 3.960 0.002 0.000 0.323 349 G C 0.963 175.855 174.900 -0.014 0.000 1.377 349 G CA 1.707 46.799 45.100 -0.013 0.000 1.023 349 G HN 1.855 nan 8.290 nan 0.000 0.755 350 A N -0.301 122.511 122.820 -0.014 0.000 2.517 350 A HA 0.936 5.257 4.320 0.002 0.000 0.280 350 A C 1.467 179.041 177.584 -0.017 0.000 1.353 350 A CA 1.532 53.560 52.037 -0.015 0.000 0.907 350 A CB 0.077 19.069 19.000 -0.014 0.000 1.495 350 A HN 2.821 nan 8.150 nan 0.000 0.506 351 A N -2.165 120.644 122.820 -0.019 0.000 1.848 351 A HA 0.343 4.664 4.320 0.002 0.000 0.241 351 A C 0.214 177.781 177.584 -0.029 0.000 1.341 351 A CA 0.612 52.636 52.037 -0.022 0.000 0.706 351 A CB -1.752 17.237 19.000 -0.018 0.000 1.189 351 A HN 2.528 nan 8.150 nan 0.000 0.259 352 A N 3.380 126.178 122.820 -0.037 0.000 2.316 352 A HA 0.738 5.059 4.320 0.002 0.000 0.324 352 A C 0.764 178.307 177.584 -0.070 0.000 1.375 352 A CA 0.447 52.452 52.037 -0.054 0.000 0.882 352 A CB 0.318 19.285 19.000 -0.055 0.000 1.152 352 A HN 1.565 nan 8.150 nan 0.000 0.512 353 S N 0.465 116.118 115.700 -0.079 0.000 2.658 353 S HA 0.043 4.514 4.470 0.002 0.000 0.249 353 S C 1.430 175.949 174.600 -0.134 0.000 1.363 353 S CA 0.632 58.780 58.200 -0.087 0.000 0.964 353 S CB 0.320 63.474 63.200 -0.077 0.000 0.973 353 S HN 0.851 nan 8.310 nan 0.000 0.588 354 E N -0.543 119.589 120.200 -0.113 0.000 2.364 354 E HA 0.154 4.505 4.350 0.002 0.000 0.203 354 E C 1.496 178.013 176.600 -0.138 0.000 0.888 354 E CA 0.369 56.696 56.400 -0.121 0.000 0.989 354 E CB -0.155 29.532 29.700 -0.021 0.000 0.985 354 E HN 0.380 nan 8.360 nan 0.000 0.499 355 S N 0.014 115.698 115.700 -0.026 0.000 2.524 355 S HA 0.192 4.663 4.470 0.002 0.000 0.215 355 S C 0.266 174.973 174.600 0.177 0.000 0.986 355 S CA -0.428 57.886 58.200 0.190 0.000 0.911 355 S CB 0.088 63.389 63.200 0.169 0.000 0.805 355 S HN 0.080 nan 8.310 nan 0.000 0.501 356 L N 3.292 124.477 121.223 -0.065 0.000 2.387 356 L HA 0.445 4.786 4.340 0.002 0.000 0.267 356 L C -0.636 176.180 176.870 -0.089 0.000 1.197 356 L CA 0.143 54.978 54.840 -0.008 0.000 1.070 356 L CB -0.791 41.251 42.059 -0.029 0.000 1.349 356 L HN 0.153 nan 8.230 nan 0.000 0.422 357 F N 1.878 121.854 119.950 0.044 0.000 2.368 357 F HA 0.394 4.922 4.527 0.002 0.000 0.315 357 F C 0.924 176.761 175.800 0.062 0.000 1.145 357 F CA -0.843 57.186 58.000 0.048 0.000 1.095 357 F CB 0.700 39.729 39.000 0.049 0.000 1.286 357 F HN 0.017 nan 8.300 nan 0.000 0.530 358 I N 1.648 122.370 120.570 0.253 0.000 2.257 358 I HA 0.100 4.271 4.170 0.002 0.000 0.290 358 I C 0.041 176.248 176.117 0.151 0.000 1.137 358 I CA 0.123 61.521 61.300 0.164 0.000 1.255 358 I CB -0.415 37.642 38.000 0.096 0.000 1.485 358 I HN 0.344 nan 8.210 nan 0.000 0.534 359 S N 5.385 121.194 115.700 0.182 0.000 2.461 359 S HA 0.233 4.704 4.470 0.002 0.000 0.322 359 S C 1.346 176.039 174.600 0.155 0.000 1.063 359 S CA -0.760 57.521 58.200 0.135 0.000 1.120 359 S CB 0.305 63.609 63.200 0.173 0.000 0.968 359 S HN 0.614 nan 8.310 nan 0.000 0.467 360 N N 4.533 123.215 118.700 -0.031 0.000 2.515 360 N HA -0.101 4.640 4.740 0.002 0.000 0.185 360 N C 0.592 176.153 175.510 0.085 0.000 1.109 360 N CA 0.446 53.507 53.050 0.018 0.000 0.903 360 N CB -0.370 38.024 38.487 -0.155 0.000 0.969 360 N HN 0.682 nan 8.380 nan 0.000 0.450 361 H N 0.619 119.802 119.070 0.188 0.000 2.546 361 H HA 0.203 4.760 4.556 0.002 0.000 0.277 361 H C 1.542 176.945 175.328 0.125 0.000 1.004 361 H CA 0.760 56.888 56.048 0.133 0.000 1.231 361 H CB 0.148 29.957 29.762 0.079 0.000 1.382 361 H HN 0.414 nan 8.280 nan 0.000 0.580 362 A N -0.026 122.929 122.820 0.225 0.000 2.238 362 A HA 0.103 4.424 4.320 0.002 0.000 0.208 362 A C 0.170 177.663 177.584 -0.152 0.000 1.177 362 A CA 0.068 52.118 52.037 0.021 0.000 0.804 362 A CB -0.172 18.788 19.000 -0.066 0.000 0.823 362 A HN 0.169 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.349 120.300 0.081 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.145 58.100 0.074 0.000 1.940 363 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758