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 1ixe_1_A DATA FIRST_RESID 3 DATA SEQUENCE VARGLEGVLF TESRMCYIDG QQGKLYYYGI PIQELAEKSS FEETTFLLLH DATA SEQUENCE GRLPRRQELE EFSAALARRR ALPAHLLESF KRYPVSAHPM SFLRTAVSEF DATA SEQUENCE GMLDPTEGDI SREALYEKGL DLIAKFATIV AANKRLKEGK EPIPPREDLS DATA SEQUENCE HAANFLYMAN GVEPSPEQAR LMDAALILHA EHGFNASTFT AIAAFSTETD DATA SEQUENCE LYSAITAAVA SLKGPRHGGA NEAVMRMIQE IGTPERAREW VREKLAKKER DATA SEQUENCE IMGMGHRVYK AFDPRAGVLE KLARLVAEXX XHSKEYQILK IVEEEAGKVL DATA SEQUENCE NPRGIYPNVD FYSGVVYSDL GFSLEFFTPI FAVARISGWV GHILEYQELD DATA SEQUENCE NRLLRPGAKY VGELDVPYVP LEAR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.092 176.094 -0.003 0.000 1.182 3 V CA 0.000 62.301 62.300 0.002 0.000 1.235 3 V CB 0.000 31.823 31.823 0.001 0.000 1.184 4 A N 7.132 129.948 122.820 -0.006 0.000 3.126 4 A HA 0.584 5.277 4.320 0.621 0.000 0.268 4 A C 0.476 178.047 177.584 -0.022 0.000 1.605 4 A CA -0.464 51.565 52.037 -0.014 0.000 1.305 4 A CB -0.326 18.664 19.000 -0.017 0.000 1.160 4 A HN 0.724 nan 8.150 nan 0.000 0.609 5 R N 0.376 120.866 120.500 -0.018 0.000 2.583 5 R HA 0.159 4.872 4.340 0.621 0.000 0.274 5 R C 1.432 177.713 176.300 -0.032 0.000 0.998 5 R CA 0.870 56.958 56.100 -0.021 0.000 1.081 5 R CB -0.309 29.982 30.300 -0.015 0.000 0.940 5 R HN 1.341 nan 8.270 nan 0.000 0.413 6 G N 2.032 110.810 108.800 -0.037 0.000 2.196 6 G HA2 -0.344 3.988 3.960 0.621 0.000 0.268 6 G HA3 -0.344 3.988 3.960 0.621 0.000 0.268 6 G C 0.551 175.396 174.900 -0.091 0.000 0.975 6 G CA 0.368 45.436 45.100 -0.054 0.000 0.648 6 G HN 0.671 nan 8.290 nan 0.000 0.538 7 L N -1.032 120.138 121.223 -0.090 0.000 3.976 7 L HA -0.204 4.509 4.340 0.621 0.000 0.418 7 L C 0.881 177.687 176.870 -0.105 0.000 1.177 7 L CA 1.168 55.935 54.840 -0.122 0.000 0.968 7 L CB -1.270 40.644 42.059 -0.242 0.000 1.933 7 L HN 0.730 nan 8.230 nan 0.000 0.976 8 E N 0.517 120.676 120.200 -0.069 0.000 2.366 8 E HA 0.275 4.997 4.350 0.621 0.000 0.266 8 E C 1.456 178.035 176.600 -0.034 0.000 1.015 8 E CA 0.838 57.208 56.400 -0.049 0.000 0.906 8 E CB 0.501 30.182 29.700 -0.031 0.000 0.979 8 E HN 0.339 nan 8.360 nan 0.000 0.443 9 G N 2.942 111.725 108.800 -0.029 0.000 2.184 9 G HA2 -0.288 4.045 3.960 0.621 0.000 0.264 9 G HA3 -0.288 4.045 3.960 0.621 0.000 0.264 9 G C 0.231 175.123 174.900 -0.014 0.000 0.975 9 G CA 0.264 45.355 45.100 -0.016 0.000 0.642 9 G HN 0.511 nan 8.290 nan 0.000 0.536 10 V N 1.859 121.758 119.914 -0.026 0.000 2.470 10 V HA 0.458 4.951 4.120 0.621 0.000 0.276 10 V C 0.801 176.908 176.094 0.021 0.000 1.040 10 V CA 0.080 62.375 62.300 -0.008 0.000 1.008 10 V CB 1.285 33.089 31.823 -0.033 0.000 0.990 10 V HN 0.315 nan 8.190 nan 0.000 0.477 11 L N 6.634 127.874 121.223 0.028 0.000 2.295 11 L HA 0.407 5.119 4.340 0.621 0.000 0.281 11 L C 0.577 177.453 176.870 0.010 0.000 1.018 11 L CA -0.292 54.544 54.840 -0.008 0.000 0.841 11 L CB 0.655 42.692 42.059 -0.036 0.000 1.218 11 L HN 0.814 nan 8.230 nan 0.000 0.424 12 F N 0.089 119.962 119.950 -0.128 0.000 2.721 12 F HA 0.415 5.314 4.527 0.619 0.000 0.301 12 F C 0.565 176.344 175.800 -0.035 0.000 1.096 12 F CA -0.201 57.761 58.000 -0.064 0.000 1.308 12 F CB 0.482 39.462 39.000 -0.032 0.000 1.086 12 F HN 0.393 nan 8.300 nan 0.000 0.587 13 T N -0.010 114.043 114.554 -0.835 0.000 2.762 13 T HA 0.366 5.089 4.350 0.621 0.000 0.301 13 T C -1.711 172.764 174.700 -0.376 0.000 1.299 13 T CA -0.634 61.119 62.100 -0.579 0.000 1.005 13 T CB 1.868 70.294 68.868 -0.738 0.000 1.377 13 T HN 0.224 nan 8.240 nan 0.000 0.504 14 E N 0.769 120.862 120.200 -0.179 0.000 2.202 14 E HA 0.647 5.370 4.350 0.621 0.000 0.272 14 E C -1.229 175.385 176.600 0.023 0.000 0.951 14 E CA -0.732 55.626 56.400 -0.071 0.000 0.813 14 E CB 1.990 31.668 29.700 -0.036 0.000 1.151 14 E HN 0.431 nan 8.360 nan 0.000 0.398 15 S N 0.949 116.696 115.700 0.078 0.000 2.556 15 S HA 0.379 5.221 4.470 0.621 0.000 0.271 15 S C -0.240 174.390 174.600 0.049 0.000 1.135 15 S CA -0.622 57.663 58.200 0.141 0.000 0.858 15 S CB 1.139 64.555 63.200 0.359 0.000 1.114 15 S HN 0.573 nan 8.310 nan 0.000 0.468 16 R N 2.052 122.529 120.500 -0.038 0.000 2.373 16 R HA 0.272 4.985 4.340 0.621 0.000 0.221 16 R C 1.707 177.716 176.300 -0.485 0.000 0.893 16 R CA 0.055 56.083 56.100 -0.119 0.000 1.049 16 R CB -0.005 30.317 30.300 0.037 0.000 1.119 16 R HN 0.583 nan 8.270 nan 0.000 0.535 17 M N 0.177 119.394 119.600 -0.639 0.000 2.077 17 M HA -0.069 4.784 4.480 0.621 0.000 0.261 17 M C 0.983 176.969 176.300 -0.523 0.000 1.070 17 M CA 1.181 55.835 55.300 -1.077 0.000 1.125 17 M CB 0.100 32.225 32.600 -0.792 0.000 1.339 17 M HN 0.074 nan 8.290 nan 0.000 0.409 18 C N 0.252 119.438 119.300 -0.189 0.000 2.431 18 C HA 0.499 5.331 4.460 0.621 0.000 0.321 18 C C -1.297 173.772 174.990 0.133 0.000 1.202 18 C CA -0.961 58.078 59.018 0.034 0.000 1.398 18 C CB 0.598 28.349 27.740 0.019 0.000 2.047 18 C HN 0.423 nan 8.230 nan 0.000 0.465 19 Y N 6.173 126.538 120.300 0.107 0.000 2.328 19 Y HA 0.722 5.643 4.550 0.619 0.000 0.337 19 Y C -0.377 175.631 175.900 0.179 0.000 0.966 19 Y CA -0.896 57.267 58.100 0.105 0.000 1.136 19 Y CB 0.857 39.335 38.460 0.030 0.000 1.170 19 Y HN 0.647 nan 8.280 nan 0.000 0.470 20 I N 6.143 126.400 120.570 -0.522 0.000 2.359 20 I HA 0.167 4.710 4.170 0.621 0.000 0.284 20 I C -0.548 175.249 176.117 -0.534 0.000 1.018 20 I CA -0.615 60.441 61.300 -0.405 0.000 1.173 20 I CB 0.994 38.683 38.000 -0.518 0.000 1.326 20 I HN 0.541 nan 8.210 nan 0.000 0.462 21 D N 5.773 126.081 120.400 -0.154 0.000 2.422 21 D HA 0.125 5.137 4.640 0.621 0.000 0.227 21 D C 1.179 177.537 176.300 0.097 0.000 1.190 21 D CA -0.029 53.975 54.000 0.006 0.000 0.905 21 D CB 1.544 42.515 40.800 0.286 0.000 1.034 21 D HN 0.741 nan 8.370 nan 0.000 0.507 22 G N 2.951 111.747 108.800 -0.007 0.000 2.484 22 G HA2 -0.247 4.086 3.960 0.621 0.000 0.218 22 G HA3 -0.247 4.086 3.960 0.621 0.000 0.218 22 G C 1.315 176.290 174.900 0.125 0.000 1.130 22 G CA 0.384 45.521 45.100 0.061 0.000 0.784 22 G HN 0.383 nan 8.290 nan 0.000 0.543 23 Q N -0.284 119.570 119.800 0.089 0.000 2.250 23 Q HA 0.157 4.869 4.340 0.621 0.000 0.200 23 Q C 2.426 178.456 176.000 0.051 0.000 0.941 23 Q CA 0.997 56.844 55.803 0.072 0.000 0.872 23 Q CB 0.179 28.959 28.738 0.069 0.000 0.965 23 Q HN 0.552 nan 8.270 nan 0.000 0.480 24 Q N -1.713 118.128 119.800 0.068 0.000 2.281 24 Q HA 0.293 5.006 4.340 0.621 0.000 0.215 24 Q C 0.004 176.003 176.000 -0.002 0.000 0.867 24 Q CA 0.311 56.134 55.803 0.033 0.000 0.940 24 Q CB 1.142 29.920 28.738 0.067 0.000 1.111 24 Q HN 0.356 nan 8.270 nan 0.000 0.513 25 G N 2.319 111.142 108.800 0.039 0.000 2.326 25 G HA2 -0.257 4.075 3.960 0.621 0.000 0.286 25 G HA3 -0.257 4.075 3.960 0.621 0.000 0.286 25 G C -0.548 174.311 174.900 -0.068 0.000 1.096 25 G CA 0.109 45.169 45.100 -0.066 0.000 1.003 25 G HN 0.110 nan 8.290 nan 0.000 0.503 26 K N -0.900 119.551 120.400 0.084 0.000 2.318 26 K HA 0.812 5.505 4.320 0.621 0.000 0.249 26 K C -0.788 175.855 176.600 0.072 0.000 0.942 26 K CA -1.130 55.158 56.287 0.001 0.000 0.808 26 K CB 2.561 35.105 32.500 0.073 0.000 1.189 26 K HN 0.229 nan 8.250 nan 0.000 0.428 27 L N 2.192 123.307 121.223 -0.180 0.000 2.422 27 L HA 0.532 5.245 4.340 0.621 0.000 0.264 27 L C -2.031 174.661 176.870 -0.297 0.000 0.984 27 L CA -0.430 54.393 54.840 -0.028 0.000 0.819 27 L CB 1.471 43.584 42.059 0.089 0.000 1.330 27 L HN 0.547 nan 8.230 nan 0.000 0.410 28 Y N 3.436 123.815 120.300 0.132 0.000 2.492 28 Y HA 0.594 5.515 4.550 0.620 0.000 0.346 28 Y C -1.225 174.840 175.900 0.276 0.000 0.997 28 Y CA -0.819 57.354 58.100 0.122 0.000 1.025 28 Y CB 1.731 40.285 38.460 0.158 0.000 1.263 28 Y HN 0.317 nan 8.280 nan 0.000 0.454 29 Y N 2.198 122.630 120.300 0.219 0.000 2.342 29 Y HA 0.266 5.178 4.550 0.605 0.000 0.338 29 Y C -0.288 175.747 175.900 0.226 0.000 0.965 29 Y CA -2.107 56.084 58.100 0.153 0.000 1.159 29 Y CB -0.124 38.426 38.460 0.151 0.000 1.157 29 Y HN 0.679 nan 8.280 nan 0.000 0.486 30 Y N 1.602 122.040 120.300 0.230 0.000 3.054 30 Y HA -0.237 4.682 4.550 0.615 0.000 0.210 30 Y C 1.562 177.540 175.900 0.129 0.000 1.212 30 Y CA 1.434 59.613 58.100 0.132 0.000 1.118 30 Y CB -1.061 37.454 38.460 0.091 0.000 1.292 30 Y HN 0.972 nan 8.280 nan 0.000 0.533 31 G N -0.914 108.030 108.800 0.240 0.000 2.268 31 G HA2 -0.320 4.013 3.960 0.621 0.000 0.240 31 G HA3 -0.320 4.013 3.960 0.621 0.000 0.240 31 G C 0.207 175.285 174.900 0.297 0.000 1.010 31 G CA -0.049 45.140 45.100 0.149 0.000 0.618 31 G HN 0.460 nan 8.290 nan 0.000 0.516 32 I N 2.924 123.678 120.570 0.307 0.000 2.371 32 I HA 0.298 4.841 4.170 0.621 0.000 0.290 32 I C -2.009 174.214 176.117 0.178 0.000 1.028 32 I CA -2.165 59.274 61.300 0.232 0.000 1.345 32 I CB 1.307 39.402 38.000 0.158 0.000 1.407 32 I HN -0.116 nan 8.210 nan 0.000 0.501 33 P HA -0.042 nan 4.420 nan 0.000 0.266 33 P C 0.723 177.878 177.300 -0.242 0.000 1.195 33 P CA -0.035 62.914 63.100 -0.253 0.000 0.768 33 P CB 0.728 32.309 31.700 -0.199 0.000 0.838 34 I N 3.281 123.638 120.570 -0.354 0.000 2.361 34 I HA -0.267 4.276 4.170 0.621 0.000 0.251 34 I C 1.708 177.685 176.117 -0.233 0.000 1.133 34 I CA 1.885 62.954 61.300 -0.386 0.000 1.413 34 I CB -0.562 37.195 38.000 -0.404 0.000 1.073 34 I HN 0.300 nan 8.210 nan 0.000 0.424 35 Q N 0.409 120.095 119.800 -0.189 0.000 2.124 35 Q HA -0.180 4.532 4.340 0.621 0.000 0.202 35 Q C 2.133 178.077 176.000 -0.092 0.000 0.977 35 Q CA 1.585 57.311 55.803 -0.128 0.000 0.850 35 Q CB -0.307 28.358 28.738 -0.122 0.000 0.901 35 Q HN 0.480 nan 8.270 nan 0.000 0.429 36 E N 0.325 120.473 120.200 -0.086 0.000 2.031 36 E HA -0.131 4.592 4.350 0.621 0.000 0.193 36 E C 2.070 178.650 176.600 -0.033 0.000 0.994 36 E CA 0.953 57.325 56.400 -0.047 0.000 0.800 36 E CB -0.259 29.424 29.700 -0.028 0.000 0.752 36 E HN 0.382 nan 8.360 nan 0.000 0.447 37 L N 0.509 121.705 121.223 -0.044 0.000 2.083 37 L HA -0.139 4.573 4.340 0.621 0.000 0.209 37 L C 2.556 179.429 176.870 0.005 0.000 1.083 37 L CA 1.114 55.949 54.840 -0.007 0.000 0.752 37 L CB -0.559 41.493 42.059 -0.012 0.000 0.899 37 L HN 0.052 nan 8.230 nan 0.000 0.433 38 A N -0.040 122.764 122.820 -0.028 0.000 1.933 38 A HA -0.190 4.502 4.320 0.621 0.000 0.218 38 A C 2.181 179.766 177.584 0.002 0.000 1.175 38 A CA 1.561 53.595 52.037 -0.006 0.000 0.628 38 A CB -0.301 18.677 19.000 -0.036 0.000 0.814 38 A HN 0.483 nan 8.150 nan 0.000 0.444 39 E N -0.619 119.573 120.200 -0.013 0.000 2.076 39 E HA -0.085 4.638 4.350 0.621 0.000 0.190 39 E C 1.793 178.395 176.600 0.004 0.000 0.979 39 E CA 1.200 57.595 56.400 -0.009 0.000 0.807 39 E CB -0.041 29.646 29.700 -0.022 0.000 0.761 39 E HN 0.588 nan 8.360 nan 0.000 0.454 40 K N 0.036 120.440 120.400 0.007 0.000 2.387 40 K HA 0.157 4.849 4.320 0.621 0.000 0.197 40 K C 1.327 177.942 176.600 0.026 0.000 1.127 40 K CA -0.073 56.221 56.287 0.011 0.000 0.950 40 K CB 0.712 33.214 32.500 0.003 0.000 1.017 40 K HN -0.138 nan 8.250 nan 0.000 0.519 41 S N 0.604 116.327 115.700 0.038 0.000 2.632 41 S HA 0.280 5.122 4.470 0.621 0.000 0.267 41 S C -0.036 174.615 174.600 0.085 0.000 1.193 41 S CA -0.483 57.751 58.200 0.056 0.000 1.003 41 S CB 0.703 63.945 63.200 0.071 0.000 1.073 41 S HN 0.277 nan 8.310 nan 0.000 0.553 42 S N -0.258 115.509 115.700 0.111 0.000 2.661 42 S HA 0.510 5.352 4.470 0.621 0.000 0.285 42 S C 0.264 174.995 174.600 0.218 0.000 1.138 42 S CA -0.638 57.659 58.200 0.162 0.000 0.855 42 S CB 0.680 63.967 63.200 0.145 0.000 1.136 42 S HN 0.639 nan 8.310 nan 0.000 0.484 43 F N 1.648 121.671 119.950 0.121 0.000 2.171 43 F HA 0.030 4.606 4.527 0.082 0.000 0.300 43 F C 2.007 177.882 175.800 0.126 0.000 1.090 43 F CA 1.983 60.053 58.000 0.116 0.000 1.293 43 F CB -0.551 38.519 39.000 0.117 0.000 1.013 43 F HN 0.784 nan 8.300 nan 0.000 0.486 44 E N -0.005 120.268 120.200 0.122 0.000 2.106 44 E HA -0.211 4.512 4.350 0.621 0.000 0.192 44 E C 2.175 178.909 176.600 0.224 0.000 0.984 44 E CA 1.434 57.910 56.400 0.126 0.000 0.806 44 E CB -0.313 29.507 29.700 0.200 0.000 0.750 44 E HN 0.578 nan 8.360 nan 0.000 0.458 45 E N -0.179 120.103 120.200 0.136 0.000 2.072 45 E HA -0.134 4.589 4.350 0.621 0.000 0.190 45 E C 1.634 178.286 176.600 0.088 0.000 0.982 45 E CA 1.393 57.841 56.400 0.081 0.000 0.803 45 E CB 0.115 29.834 29.700 0.031 0.000 0.755 45 E HN 0.138 nan 8.360 nan 0.000 0.453 46 T N 0.065 114.662 114.554 0.072 0.000 2.821 46 T HA -0.107 4.615 4.350 0.621 0.000 0.267 46 T C 1.796 176.496 174.700 0.001 0.000 1.046 46 T CA 1.584 63.742 62.100 0.097 0.000 1.139 46 T CB -0.323 68.646 68.868 0.169 0.000 0.871 46 T HN 0.216 nan 8.240 nan 0.000 0.454 47 T N 1.775 116.234 114.554 -0.157 0.000 2.708 47 T HA -0.063 4.660 4.350 0.621 0.000 0.266 47 T C 1.527 176.226 174.700 -0.001 0.000 1.037 47 T CA 1.026 63.014 62.100 -0.187 0.000 1.146 47 T CB -0.520 68.152 68.868 -0.327 0.000 0.865 47 T HN 0.358 nan 8.240 nan 0.000 0.435 48 F N 1.800 121.637 119.950 -0.188 0.000 2.091 48 F HA -0.115 4.768 4.527 0.594 0.000 0.299 48 F C 2.003 177.691 175.800 -0.187 0.000 1.103 48 F CA 0.910 58.586 58.000 -0.540 0.000 1.228 48 F CB -0.652 37.861 39.000 -0.812 0.000 0.984 48 F HN 0.048 nan 8.300 nan 0.000 0.477 49 L N 0.445 121.780 121.223 0.187 0.000 2.012 49 L HA -0.207 4.506 4.340 0.621 0.000 0.210 49 L C 2.139 179.015 176.870 0.010 0.000 1.073 49 L CA 1.894 56.803 54.840 0.115 0.000 0.748 49 L CB -0.975 41.188 42.059 0.172 0.000 0.891 49 L HN 0.257 nan 8.230 nan 0.000 0.431 50 L N -1.350 119.903 121.223 0.052 0.000 2.275 50 L HA -0.181 4.531 4.340 0.621 0.000 0.215 50 L C 2.199 179.078 176.870 0.015 0.000 1.119 50 L CA 0.861 55.748 54.840 0.078 0.000 0.790 50 L CB -0.320 41.688 42.059 -0.084 0.000 0.919 50 L HN 0.346 nan 8.230 nan 0.000 0.443 51 L N -2.155 118.990 121.223 -0.130 0.000 2.408 51 L HA 0.024 4.737 4.340 0.621 0.000 0.215 51 L C 1.996 178.576 176.870 -0.483 0.000 1.081 51 L CA 0.249 54.949 54.840 -0.233 0.000 0.840 51 L CB -0.173 41.769 42.059 -0.195 0.000 1.002 51 L HN 0.313 nan 8.230 nan 0.000 0.468 52 H N -0.460 118.327 119.070 -0.471 0.000 2.874 52 H HA 0.206 5.129 4.556 0.612 0.000 0.264 52 H C 1.428 176.428 175.328 -0.548 0.000 1.007 52 H CA 0.835 56.555 56.048 -0.547 0.000 1.207 52 H CB 1.180 30.414 29.762 -0.879 0.000 1.487 52 H HN 0.342 nan 8.280 nan 0.000 0.505 53 G N 2.153 110.483 108.800 -0.783 0.000 2.153 53 G HA2 -0.302 4.031 3.960 0.621 0.000 0.252 53 G HA3 -0.302 4.031 3.960 0.621 0.000 0.252 53 G C 0.307 174.779 174.900 -0.713 0.000 0.994 53 G CA 0.636 44.765 45.100 -1.617 0.000 0.698 53 G HN 0.620 nan 8.290 nan 0.000 0.521 54 R N -1.628 118.701 120.500 -0.285 0.000 2.712 54 R HA 0.666 5.378 4.340 0.621 0.000 0.272 54 R C -0.501 175.852 176.300 0.089 0.000 1.032 54 R CA -1.332 54.734 56.100 -0.057 0.000 0.874 54 R CB 0.652 30.934 30.300 -0.029 0.000 1.256 54 R HN 0.151 nan 8.270 nan 0.000 0.468 55 L N 2.155 123.396 121.223 0.028 0.000 2.461 55 L HA 0.353 5.066 4.340 0.621 0.000 0.272 55 L C -1.715 175.017 176.870 -0.231 0.000 1.197 55 L CA -1.767 53.043 54.840 -0.050 0.000 0.836 55 L CB 0.463 42.485 42.059 -0.060 0.000 1.105 55 L HN 0.505 nan 8.230 nan 0.000 0.477 56 P HA 0.229 nan 4.420 nan 0.000 0.282 56 P C -0.840 176.142 177.300 -0.530 0.000 1.249 56 P CA -0.624 61.782 63.100 -1.158 0.000 0.806 56 P CB 0.967 31.397 31.700 -2.116 0.000 0.984 57 R N 1.115 121.386 120.500 -0.383 0.000 2.801 57 R HA 0.113 4.826 4.340 0.621 0.000 0.273 57 R C 1.861 178.032 176.300 -0.215 0.000 1.080 57 R CA -0.262 55.705 56.100 -0.221 0.000 1.197 57 R CB 0.287 30.501 30.300 -0.144 0.000 1.109 57 R HN 0.556 nan 8.270 nan 0.000 0.535 58 R N 0.708 121.127 120.500 -0.134 0.000 2.081 58 R HA -0.183 4.530 4.340 0.621 0.000 0.235 58 R C 1.877 178.127 176.300 -0.083 0.000 1.131 58 R CA 1.597 57.637 56.100 -0.101 0.000 0.960 58 R CB 0.099 30.362 30.300 -0.063 0.000 0.856 58 R HN 0.508 nan 8.270 nan 0.000 0.436 59 Q N 0.500 120.259 119.800 -0.069 0.000 2.079 59 Q HA -0.165 4.548 4.340 0.621 0.000 0.200 59 Q C 1.931 177.909 176.000 -0.037 0.000 0.974 59 Q CA 1.598 57.379 55.803 -0.037 0.000 0.840 59 Q CB -0.091 28.633 28.738 -0.023 0.000 0.898 59 Q HN 0.552 nan 8.270 nan 0.000 0.430 60 E N 0.539 120.683 120.200 -0.093 0.000 2.058 60 E HA -0.204 4.519 4.350 0.621 0.000 0.194 60 E C 2.047 178.590 176.600 -0.096 0.000 0.997 60 E CA 0.969 57.306 56.400 -0.104 0.000 0.801 60 E CB -0.175 29.356 29.700 -0.282 0.000 0.746 60 E HN 0.101 nan 8.360 nan 0.000 0.450 61 L N 1.635 122.721 121.223 -0.228 0.000 2.046 61 L HA -0.195 4.518 4.340 0.621 0.000 0.208 61 L C 2.194 179.107 176.870 0.071 0.000 1.077 61 L CA 1.936 56.706 54.840 -0.116 0.000 0.747 61 L CB -0.462 41.497 42.059 -0.166 0.000 0.896 61 L HN 0.077 nan 8.230 nan 0.000 0.432 62 E N -0.589 119.628 120.200 0.028 0.000 2.051 62 E HA -0.247 4.476 4.350 0.621 0.000 0.192 62 E C 2.004 178.656 176.600 0.086 0.000 0.991 62 E CA 1.619 58.050 56.400 0.050 0.000 0.799 62 E CB -0.084 29.630 29.700 0.023 0.000 0.748 62 E HN 0.654 nan 8.360 nan 0.000 0.449 63 E N -0.367 119.894 120.200 0.101 0.000 2.106 63 E HA -0.182 4.541 4.350 0.621 0.000 0.192 63 E C 1.894 178.614 176.600 0.199 0.000 0.984 63 E CA 0.832 57.309 56.400 0.129 0.000 0.806 63 E CB -0.203 29.573 29.700 0.127 0.000 0.750 63 E HN 0.270 nan 8.360 nan 0.000 0.458 64 F N 1.854 121.865 119.950 0.101 0.000 2.102 64 F HA -0.192 4.677 4.527 0.570 0.000 0.298 64 F C 2.417 178.282 175.800 0.108 0.000 1.105 64 F CA 1.384 59.480 58.000 0.161 0.000 1.239 64 F CB -0.288 38.882 39.000 0.283 0.000 0.991 64 F HN -0.158 nan 8.300 nan 0.000 0.474 65 S N 0.392 116.182 115.700 0.150 0.000 2.370 65 S HA -0.236 4.607 4.470 0.621 0.000 0.226 65 S C 2.300 176.896 174.600 -0.007 0.000 1.033 65 S CA 1.262 59.487 58.200 0.041 0.000 1.011 65 S CB -0.941 62.318 63.200 0.099 0.000 0.852 65 S HN 0.529 nan 8.310 nan 0.000 0.457 66 A N 1.418 124.255 122.820 0.027 0.000 1.898 66 A HA 0.189 4.882 4.320 0.621 0.000 0.216 66 A C 2.364 179.947 177.584 -0.001 0.000 1.181 66 A CA 1.595 53.647 52.037 0.025 0.000 0.620 66 A CB -1.078 17.948 19.000 0.043 0.000 0.819 66 A HN 0.509 nan 8.150 nan 0.000 0.442 67 A N -0.136 122.671 122.820 -0.022 0.000 1.883 67 A HA -0.098 4.595 4.320 0.621 0.000 0.217 67 A C 2.189 179.708 177.584 -0.108 0.000 1.186 67 A CA 1.600 53.611 52.037 -0.044 0.000 0.624 67 A CB -0.639 18.344 19.000 -0.028 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.444 68 L N -0.922 120.166 121.223 -0.226 0.000 2.046 68 L HA -0.193 4.519 4.340 0.621 0.000 0.208 68 L C 3.133 179.986 176.870 -0.027 0.000 1.077 68 L CA 1.053 55.779 54.840 -0.190 0.000 0.747 68 L CB -0.537 41.339 42.059 -0.306 0.000 0.896 68 L HN 0.450 nan 8.230 nan 0.000 0.432 69 A N 1.060 123.882 122.820 0.004 0.000 1.908 69 A HA -0.233 4.460 4.320 0.621 0.000 0.218 69 A C 2.253 179.870 177.584 0.056 0.000 1.181 69 A CA 1.938 54.011 52.037 0.059 0.000 0.627 69 A CB -0.605 18.428 19.000 0.056 0.000 0.818 69 A HN 0.575 nan 8.150 nan 0.000 0.445 70 R N -1.006 119.517 120.500 0.038 0.000 2.323 70 R HA 0.116 4.828 4.340 0.621 0.000 0.198 70 R C 1.247 177.579 176.300 0.054 0.000 0.988 70 R CA 0.806 56.933 56.100 0.046 0.000 1.041 70 R CB -0.174 30.151 30.300 0.041 0.000 0.926 70 R HN 0.393 nan 8.270 nan 0.000 0.476 71 R N 0.314 120.844 120.500 0.049 0.000 2.393 71 R HA 0.241 4.953 4.340 0.621 0.000 0.244 71 R C 1.429 177.775 176.300 0.077 0.000 0.920 71 R CA -0.170 55.968 56.100 0.064 0.000 1.076 71 R CB 0.291 30.617 30.300 0.043 0.000 1.119 71 R HN 0.194 nan 8.270 nan 0.000 0.524 72 R N 0.947 121.500 120.500 0.087 0.000 2.092 72 R HA 0.056 4.769 4.340 0.621 0.000 0.231 72 R C 0.783 177.137 176.300 0.089 0.000 1.119 72 R CA 0.929 57.095 56.100 0.109 0.000 0.970 72 R CB -0.059 30.316 30.300 0.125 0.000 0.864 72 R HN 0.040 nan 8.270 nan 0.000 0.440 73 A N 1.720 124.588 122.820 0.080 0.000 2.440 73 A HA 0.256 4.949 4.320 0.621 0.000 0.251 73 A C 0.055 177.674 177.584 0.059 0.000 1.089 73 A CA -0.181 51.898 52.037 0.071 0.000 0.779 73 A CB 0.201 19.242 19.000 0.068 0.000 1.022 73 A HN 0.156 nan 8.150 nan 0.000 0.492 74 L N 3.843 125.092 121.223 0.043 0.000 2.375 74 L HA 0.357 5.069 4.340 0.621 0.000 0.271 74 L C -1.623 175.269 176.870 0.036 0.000 1.107 74 L CA -1.806 53.043 54.840 0.015 0.000 0.806 74 L CB 0.780 42.825 42.059 -0.025 0.000 1.146 74 L HN 0.571 nan 8.230 nan 0.000 0.447 75 P HA 0.035 nan 4.420 nan 0.000 0.271 75 P C 0.164 177.475 177.300 0.018 0.000 1.218 75 P CA -0.259 62.890 63.100 0.081 0.000 0.780 75 P CB 1.131 32.913 31.700 0.137 0.000 0.901 76 A N 2.382 125.215 122.820 0.022 0.000 1.948 76 A HA -0.279 4.414 4.320 0.621 0.000 0.220 76 A C 2.221 179.787 177.584 -0.030 0.000 1.177 76 A CA 2.258 54.288 52.037 -0.012 0.000 0.636 76 A CB -1.916 17.085 19.000 0.003 0.000 0.815 76 A HN 0.820 nan 8.150 nan 0.000 0.449 77 H N -1.210 117.815 119.070 -0.074 0.000 2.319 77 H HA -0.141 4.787 4.556 0.620 0.000 0.297 77 H C 1.845 177.077 175.328 -0.160 0.000 1.097 77 H CA 1.922 57.919 56.048 -0.085 0.000 1.285 77 H CB -0.108 29.621 29.762 -0.054 0.000 1.368 77 H HN 0.366 nan 8.280 nan 0.000 0.495 78 L N 0.052 121.270 121.223 -0.009 0.000 2.072 78 L HA -0.032 4.680 4.340 0.621 0.000 0.205 78 L C 2.107 178.474 176.870 -0.838 0.000 1.079 78 L CA 1.214 55.867 54.840 -0.311 0.000 0.752 78 L CB -0.522 41.375 42.059 -0.270 0.000 0.906 78 L HN 0.384 nan 8.230 nan 0.000 0.436 79 L N -0.439 120.425 121.223 -0.598 0.000 2.079 79 L HA -0.238 4.474 4.340 0.621 0.000 0.210 79 L C 2.547 179.233 176.870 -0.307 0.000 1.081 79 L CA 1.724 56.261 54.840 -0.506 0.000 0.752 79 L CB -0.471 41.473 42.059 -0.192 0.000 0.896 79 L HN 0.460 nan 8.230 nan 0.000 0.433 80 E N -0.273 119.777 120.200 -0.250 0.000 2.072 80 E HA -0.184 4.538 4.350 0.621 0.000 0.191 80 E C 2.179 178.679 176.600 -0.166 0.000 0.985 80 E CA 1.367 57.663 56.400 -0.174 0.000 0.801 80 E CB 0.122 29.708 29.700 -0.190 0.000 0.750 80 E HN 0.337 nan 8.360 nan 0.000 0.452 81 S N 0.145 115.702 115.700 -0.238 0.000 2.399 81 S HA -0.098 4.745 4.470 0.621 0.000 0.231 81 S C 1.545 176.050 174.600 -0.159 0.000 1.022 81 S CA 0.902 59.030 58.200 -0.121 0.000 0.983 81 S CB -0.405 62.779 63.200 -0.028 0.000 0.803 81 S HN 0.357 nan 8.310 nan 0.000 0.480 82 F N 1.717 121.347 119.950 -0.532 0.000 2.202 82 F HA -0.155 4.742 4.527 0.617 0.000 0.301 82 F C 2.341 178.035 175.800 -0.176 0.000 1.082 82 F CA 0.613 58.214 58.000 -0.666 0.000 1.313 82 F CB -0.238 38.616 39.000 -0.245 0.000 1.024 82 F HN 0.193 nan 8.300 nan 0.000 0.495 83 K N 0.196 120.663 120.400 0.112 0.000 2.211 83 K HA -0.155 4.538 4.320 0.621 0.000 0.204 83 K C 1.713 178.390 176.600 0.128 0.000 1.047 83 K CA 1.063 57.416 56.287 0.110 0.000 0.935 83 K CB -0.109 32.424 32.500 0.054 0.000 0.728 83 K HN 0.296 nan 8.250 nan 0.000 0.452 84 R N -0.778 119.815 120.500 0.156 0.000 2.308 84 R HA 0.077 4.790 4.340 0.621 0.000 0.202 84 R C -0.240 176.229 176.300 0.281 0.000 0.898 84 R CA -0.253 55.955 56.100 0.180 0.000 1.046 84 R CB 0.322 30.705 30.300 0.139 0.000 1.026 84 R HN 0.027 nan 8.270 nan 0.000 0.512 85 Y N 2.495 122.837 120.300 0.069 0.000 2.805 85 Y HA 0.019 4.941 4.550 0.620 0.000 0.331 85 Y C -1.848 174.107 175.900 0.092 0.000 1.241 85 Y CA -2.592 55.527 58.100 0.032 0.000 1.546 85 Y CB -0.395 38.007 38.460 -0.097 0.000 1.248 85 Y HN -0.078 nan 8.280 nan 0.000 0.559 86 P HA -0.068 nan 4.420 nan 0.000 0.260 86 P C 0.882 178.284 177.300 0.170 0.000 1.185 86 P CA 0.245 63.425 63.100 0.133 0.000 0.763 86 P CB 0.764 32.505 31.700 0.068 0.000 0.776 87 V N 3.529 123.528 119.914 0.141 0.000 2.720 87 V HA -0.199 4.293 4.120 0.621 0.000 0.256 87 V C 1.694 177.832 176.094 0.075 0.000 1.082 87 V CA 2.631 65.003 62.300 0.120 0.000 1.101 87 V CB -0.740 31.131 31.823 0.080 0.000 0.693 87 V HN 0.658 nan 8.190 nan 0.000 0.479 88 S N 0.235 115.970 115.700 0.059 0.000 2.558 88 S HA 0.375 5.218 4.470 0.621 0.000 0.217 88 S C 1.026 175.641 174.600 0.026 0.000 0.975 88 S CA 0.344 58.560 58.200 0.027 0.000 0.912 88 S CB -0.287 62.925 63.200 0.021 0.000 0.776 88 S HN 0.855 nan 8.310 nan 0.000 0.526 89 A N 2.574 125.432 122.820 0.062 0.000 2.466 89 A HA 0.235 4.928 4.320 0.621 0.000 0.238 89 A C 0.426 178.045 177.584 0.060 0.000 1.074 89 A CA -0.259 51.823 52.037 0.076 0.000 0.774 89 A CB -0.250 18.814 19.000 0.106 0.000 1.015 89 A HN 0.578 nan 8.150 nan 0.000 0.498 90 H N 2.252 121.307 119.070 -0.024 0.000 2.928 90 H HA 0.061 4.989 4.556 0.619 0.000 0.338 90 H C -1.731 173.552 175.328 -0.075 0.000 1.047 90 H CA -1.146 54.858 56.048 -0.073 0.000 1.435 90 H CB 0.918 30.644 29.762 -0.059 0.000 1.428 90 H HN 0.269 nan 8.280 nan 0.000 0.590 91 P HA -0.183 nan 4.420 nan 0.000 0.216 91 P C 1.733 179.113 177.300 0.133 0.000 1.150 91 P CA 1.271 64.252 63.100 -0.197 0.000 0.843 91 P CB 0.246 31.475 31.700 -0.785 0.000 0.787 92 M N -1.436 118.390 119.600 0.377 0.000 2.319 92 M HA -0.040 4.813 4.480 0.621 0.000 0.265 92 M C 1.919 178.294 176.300 0.125 0.000 1.068 92 M CA 1.544 56.960 55.300 0.192 0.000 1.118 92 M CB -1.528 31.101 32.600 0.049 0.000 1.395 92 M HN -0.100 nan 8.290 nan 0.000 0.435 93 S N 0.222 116.004 115.700 0.136 0.000 2.387 93 S HA -0.067 4.775 4.470 0.621 0.000 0.226 93 S C 1.724 176.381 174.600 0.096 0.000 1.026 93 S CA 0.653 58.893 58.200 0.066 0.000 0.972 93 S CB -0.435 62.794 63.200 0.048 0.000 0.814 93 S HN 0.426 nan 8.310 nan 0.000 0.477 94 F N 2.119 122.079 119.950 0.017 0.000 2.095 94 F HA -0.164 4.735 4.527 0.619 0.000 0.298 94 F C 1.989 177.827 175.800 0.062 0.000 1.104 94 F CA 1.205 59.239 58.000 0.058 0.000 1.232 94 F CB -0.239 38.777 39.000 0.026 0.000 0.987 94 F HN 0.166 nan 8.300 nan 0.000 0.475 95 L N 0.847 122.270 121.223 0.333 0.000 2.027 95 L HA -0.119 4.594 4.340 0.621 0.000 0.206 95 L C 2.552 179.478 176.870 0.092 0.000 1.074 95 L CA 1.780 56.720 54.840 0.167 0.000 0.745 95 L CB -1.014 41.083 42.059 0.064 0.000 0.898 95 L HN 0.143 nan 8.230 nan 0.000 0.433 96 R N -1.065 119.490 120.500 0.092 0.000 2.096 96 R HA -0.182 4.531 4.340 0.621 0.000 0.240 96 R C 1.971 178.312 176.300 0.068 0.000 1.139 96 R CA 2.274 58.419 56.100 0.076 0.000 0.952 96 R CB -0.516 29.806 30.300 0.037 0.000 0.854 96 R HN 0.461 nan 8.270 nan 0.000 0.436 97 T N 0.556 115.121 114.554 0.018 0.000 2.777 97 T HA -0.057 4.666 4.350 0.621 0.000 0.266 97 T C 1.843 176.631 174.700 0.147 0.000 1.040 97 T CA 1.207 63.293 62.100 -0.024 0.000 1.141 97 T CB -0.281 68.399 68.868 -0.313 0.000 0.868 97 T HN 0.459 nan 8.240 nan 0.000 0.444 98 A N 1.172 124.134 122.820 0.237 0.000 1.883 98 A HA -0.072 4.621 4.320 0.621 0.000 0.217 98 A C 2.596 180.368 177.584 0.314 0.000 1.186 98 A CA 1.497 53.761 52.037 0.378 0.000 0.624 98 A CB -1.115 18.097 19.000 0.352 0.000 0.822 98 A HN 0.346 nan 8.150 nan 0.000 0.444 99 V N -0.448 119.613 119.914 0.244 0.000 2.295 99 V HA -0.218 4.275 4.120 0.621 0.000 0.246 99 V C 2.823 179.119 176.094 0.337 0.000 1.049 99 V CA 2.343 64.849 62.300 0.344 0.000 1.024 99 V CB -0.810 31.222 31.823 0.349 0.000 0.648 99 V HN 0.673 nan 8.190 nan 0.000 0.447 100 S N -0.642 115.191 115.700 0.221 0.000 2.368 100 S HA -0.279 4.564 4.470 0.621 0.000 0.225 100 S C 2.093 176.745 174.600 0.088 0.000 1.030 100 S CA 2.132 60.419 58.200 0.145 0.000 0.999 100 S CB -0.244 63.010 63.200 0.091 0.000 0.844 100 S HN 0.734 nan 8.310 nan 0.000 0.459 101 E N -0.960 119.322 120.200 0.137 0.000 2.152 101 E HA -0.105 4.618 4.350 0.621 0.000 0.192 101 E C 1.764 178.397 176.600 0.055 0.000 0.983 101 E CA 0.876 57.341 56.400 0.107 0.000 0.818 101 E CB -0.288 29.540 29.700 0.214 0.000 0.758 101 E HN 0.625 nan 8.360 nan 0.000 0.467 102 F N 0.807 120.738 119.950 -0.032 0.000 2.134 102 F HA 0.015 4.918 4.527 0.627 0.000 0.299 102 F C 2.007 177.576 175.800 -0.385 0.000 1.097 102 F CA 1.891 59.825 58.000 -0.109 0.000 1.264 102 F CB -0.755 38.269 39.000 0.039 0.000 1.001 102 F HN 0.059 nan 8.300 nan 0.000 0.479 103 G N 0.287 108.676 108.800 -0.685 0.000 2.450 103 G HA2 -0.262 4.070 3.960 0.621 0.000 0.220 103 G HA3 -0.262 4.070 3.960 0.621 0.000 0.220 103 G C 1.673 176.159 174.900 -0.689 0.000 1.130 103 G CA 0.934 45.211 45.100 -1.372 0.000 0.760 103 G HN 0.397 nan 8.290 nan 0.000 0.557 104 M N -0.203 119.167 119.600 -0.383 0.000 2.296 104 M HA 0.112 4.964 4.480 0.621 0.000 0.265 104 M C 2.150 178.263 176.300 -0.313 0.000 1.064 104 M CA 0.886 56.031 55.300 -0.260 0.000 1.109 104 M CB -0.179 32.328 32.600 -0.156 0.000 1.396 104 M HN 0.173 nan 8.290 nan 0.000 0.430 105 L N -0.644 120.325 121.223 -0.422 0.000 2.554 105 L HA 0.004 4.717 4.340 0.621 0.000 0.226 105 L C 0.626 177.259 176.870 -0.394 0.000 1.137 105 L CA -0.110 54.483 54.840 -0.410 0.000 0.863 105 L CB -0.304 41.504 42.059 -0.417 0.000 0.985 105 L HN 0.090 nan 8.230 nan 0.000 0.451 106 D N 1.362 121.477 120.400 -0.475 0.000 2.339 106 D HA 0.077 5.090 4.640 0.621 0.000 0.241 106 D C -1.281 174.913 176.300 -0.176 0.000 1.183 106 D CA -2.242 51.553 54.000 -0.342 0.000 0.859 106 D CB 1.370 41.941 40.800 -0.382 0.000 1.067 106 D HN -0.064 nan 8.370 nan 0.000 0.484 107 P HA -0.116 nan 4.420 nan 0.000 0.219 107 P C 0.517 177.799 177.300 -0.030 0.000 1.146 107 P CA 1.036 64.097 63.100 -0.066 0.000 0.808 107 P CB 0.052 31.724 31.700 -0.046 0.000 0.779 108 T N -3.974 110.575 114.554 -0.007 0.000 3.313 108 T HA 0.239 4.961 4.350 0.621 0.000 0.263 108 T C 1.192 175.935 174.700 0.072 0.000 0.983 108 T CA -0.549 61.569 62.100 0.030 0.000 0.963 108 T CB -0.051 68.843 68.868 0.043 0.000 1.141 108 T HN 0.054 nan 8.240 nan 0.000 0.526 109 E N 1.525 121.760 120.200 0.058 0.000 2.147 109 E HA -0.159 4.564 4.350 0.621 0.000 0.199 109 E C 1.967 178.690 176.600 0.204 0.000 1.005 109 E CA 1.670 58.164 56.400 0.157 0.000 0.810 109 E CB -0.602 29.113 29.700 0.026 0.000 0.736 109 E HN 0.718 nan 8.360 nan 0.000 0.460 110 G N 0.216 109.086 108.800 0.118 0.000 2.985 110 G HA2 -0.107 4.225 3.960 0.621 0.000 0.209 110 G HA3 -0.107 4.225 3.960 0.621 0.000 0.209 110 G C 0.193 175.152 174.900 0.099 0.000 1.165 110 G CA -0.180 44.985 45.100 0.108 0.000 0.776 110 G HN 0.139 nan 8.290 nan 0.000 0.541 111 D N 1.313 121.771 120.400 0.096 0.000 2.412 111 D HA 0.036 5.049 4.640 0.621 0.000 0.257 111 D C 1.192 177.555 176.300 0.105 0.000 1.217 111 D CA -0.074 53.978 54.000 0.087 0.000 0.897 111 D CB 0.257 41.104 40.800 0.079 0.000 1.132 111 D HN 0.422 nan 8.370 nan 0.000 0.493 112 I N 0.832 121.472 120.570 0.116 0.000 3.569 112 I HA 0.216 4.758 4.170 0.621 0.000 0.334 112 I C 0.262 176.473 176.117 0.157 0.000 1.570 112 I CA -0.785 60.616 61.300 0.168 0.000 1.082 112 I CB 0.164 38.316 38.000 0.254 0.000 1.323 112 I HN 0.107 nan 8.210 nan 0.000 0.489 113 S N 0.530 116.294 115.700 0.107 0.000 2.584 113 S HA 0.238 5.081 4.470 0.621 0.000 0.270 113 S C 1.297 175.954 174.600 0.094 0.000 1.346 113 S CA -0.305 57.950 58.200 0.091 0.000 1.018 113 S CB 1.625 64.865 63.200 0.066 0.000 0.899 113 S HN 0.640 nan 8.310 nan 0.000 0.542 114 R N 0.685 121.232 120.500 0.078 0.000 2.112 114 R HA -0.211 4.502 4.340 0.621 0.000 0.242 114 R C 2.153 178.495 176.300 0.071 0.000 1.137 114 R CA 2.179 58.317 56.100 0.063 0.000 0.944 114 R CB -0.673 29.643 30.300 0.027 0.000 0.857 114 R HN 0.863 nan 8.270 nan 0.000 0.435 115 E N 0.217 120.453 120.200 0.060 0.000 2.110 115 E HA -0.131 4.591 4.350 0.621 0.000 0.193 115 E C 1.623 178.304 176.600 0.136 0.000 0.988 115 E CA 1.748 58.202 56.400 0.090 0.000 0.804 115 E CB -0.238 29.496 29.700 0.058 0.000 0.745 115 E HN 0.474 nan 8.360 nan 0.000 0.458 116 A N 0.323 123.203 122.820 0.100 0.000 1.930 116 A HA -0.067 4.625 4.320 0.621 0.000 0.217 116 A C 2.318 179.947 177.584 0.073 0.000 1.175 116 A CA 1.226 53.318 52.037 0.091 0.000 0.627 116 A CB -0.623 18.426 19.000 0.082 0.000 0.815 116 A HN 0.334 nan 8.150 nan 0.000 0.443 117 L N -2.069 119.194 121.223 0.067 0.000 2.046 117 L HA -0.196 4.517 4.340 0.621 0.000 0.208 117 L C 2.597 179.475 176.870 0.014 0.000 1.077 117 L CA 1.845 56.692 54.840 0.010 0.000 0.747 117 L CB -0.699 41.353 42.059 -0.012 0.000 0.896 117 L HN 0.592 nan 8.230 nan 0.000 0.432 118 Y N 1.401 121.671 120.300 -0.051 0.000 2.114 118 Y HA -0.338 4.586 4.550 0.624 0.000 0.284 118 Y C 2.658 178.551 175.900 -0.013 0.000 1.143 118 Y CA 2.180 60.245 58.100 -0.059 0.000 1.135 118 Y CB -0.170 38.248 38.460 -0.070 0.000 0.980 118 Y HN 0.188 nan 8.280 nan 0.000 0.499 119 E N 0.592 120.833 120.200 0.070 0.000 2.077 119 E HA -0.196 4.527 4.350 0.621 0.000 0.193 119 E C 1.921 178.505 176.600 -0.027 0.000 0.989 119 E CA 2.050 58.457 56.400 0.012 0.000 0.800 119 E CB -0.249 29.519 29.700 0.115 0.000 0.746 119 E HN 0.522 nan 8.360 nan 0.000 0.452 120 K N -0.670 119.727 120.400 -0.004 0.000 2.155 120 K HA 0.044 4.736 4.320 0.621 0.000 0.203 120 K C 2.154 178.730 176.600 -0.041 0.000 1.052 120 K CA 0.826 57.122 56.287 0.015 0.000 0.948 120 K CB -0.185 32.282 32.500 -0.056 0.000 0.728 120 K HN 0.268 nan 8.250 nan 0.000 0.448 121 G N 1.622 110.349 108.800 -0.122 0.000 2.418 121 G HA2 -0.210 4.122 3.960 0.621 0.000 0.217 121 G HA3 -0.210 4.122 3.960 0.621 0.000 0.217 121 G C 1.477 176.279 174.900 -0.163 0.000 1.158 121 G CA 0.408 45.419 45.100 -0.147 0.000 0.771 121 G HN 0.079 nan 8.290 nan 0.000 0.545 122 L N 0.125 121.197 121.223 -0.252 0.000 2.083 122 L HA -0.076 4.637 4.340 0.621 0.000 0.209 122 L C 2.525 179.334 176.870 -0.102 0.000 1.083 122 L CA 1.277 55.967 54.840 -0.250 0.000 0.752 122 L CB -0.325 41.533 42.059 -0.336 0.000 0.899 122 L HN 0.148 nan 8.230 nan 0.000 0.433 123 D N 0.062 120.461 120.400 -0.001 0.000 2.097 123 D HA -0.152 4.861 4.640 0.621 0.000 0.195 123 D C 2.358 178.731 176.300 0.121 0.000 0.989 123 D CA 1.079 55.147 54.000 0.113 0.000 0.827 123 D CB 0.020 40.989 40.800 0.280 0.000 0.966 123 D HN 0.152 nan 8.370 nan 0.000 0.456 124 L N 0.075 121.385 121.223 0.146 0.000 2.046 124 L HA -0.126 4.587 4.340 0.621 0.000 0.208 124 L C 2.511 179.463 176.870 0.136 0.000 1.077 124 L CA 0.665 55.628 54.840 0.205 0.000 0.747 124 L CB -0.348 41.812 42.059 0.168 0.000 0.896 124 L HN 0.117 nan 8.230 nan 0.000 0.432 125 I N 0.033 120.592 120.570 -0.019 0.000 2.163 125 I HA -0.329 4.214 4.170 0.621 0.000 0.243 125 I C 2.818 178.988 176.117 0.089 0.000 1.085 125 I CA 1.396 62.672 61.300 -0.040 0.000 1.347 125 I CB -0.503 37.420 38.000 -0.127 0.000 1.044 125 I HN 0.220 nan 8.210 nan 0.000 0.408 126 A N 0.602 123.461 122.820 0.065 0.000 1.902 126 A HA -0.197 4.495 4.320 0.621 0.000 0.217 126 A C 2.272 180.012 177.584 0.259 0.000 1.181 126 A CA 1.604 53.739 52.037 0.164 0.000 0.623 126 A CB -0.365 18.677 19.000 0.070 0.000 0.818 126 A HN 0.366 nan 8.150 nan 0.000 0.443 127 K N -1.878 118.637 120.400 0.193 0.000 2.361 127 K HA 0.168 4.860 4.320 0.621 0.000 0.196 127 K C 1.446 178.180 176.600 0.224 0.000 1.039 127 K CA 0.300 56.671 56.287 0.140 0.000 1.001 127 K CB -0.138 32.320 32.500 -0.070 0.000 0.795 127 K HN 0.513 nan 8.250 nan 0.000 0.495 128 F N 1.616 121.616 119.950 0.083 0.000 2.134 128 F HA -0.261 4.638 4.527 0.620 0.000 0.299 128 F C 2.475 178.297 175.800 0.037 0.000 1.097 128 F CA 1.087 59.139 58.000 0.086 0.000 1.264 128 F CB -0.065 38.987 39.000 0.086 0.000 1.001 128 F HN 0.053 nan 8.300 nan 0.000 0.479 129 A N -0.589 122.317 122.820 0.142 0.000 1.933 129 A HA -0.195 4.498 4.320 0.621 0.000 0.218 129 A C 2.108 179.807 177.584 0.191 0.000 1.175 129 A CA 2.268 54.253 52.037 -0.087 0.000 0.628 129 A CB -1.237 17.553 19.000 -0.350 0.000 0.814 129 A HN 0.358 nan 8.150 nan 0.000 0.444 130 T N 0.146 114.798 114.554 0.165 0.000 2.821 130 T HA -0.014 4.708 4.350 0.621 0.000 0.267 130 T C 1.771 176.583 174.700 0.186 0.000 1.046 130 T CA 1.336 63.536 62.100 0.166 0.000 1.139 130 T CB -0.334 68.616 68.868 0.137 0.000 0.871 130 T HN 0.437 nan 8.240 nan 0.000 0.454 131 I N 0.731 121.407 120.570 0.177 0.000 2.202 131 I HA -0.111 4.431 4.170 0.621 0.000 0.242 131 I C 2.438 178.605 176.117 0.084 0.000 1.091 131 I CA 0.902 62.325 61.300 0.205 0.000 1.368 131 I CB -0.368 37.705 38.000 0.122 0.000 1.058 131 I HN 0.075 nan 8.210 nan 0.000 0.410 132 V N 1.021 121.000 119.914 0.108 0.000 2.427 132 V HA -0.224 4.268 4.120 0.621 0.000 0.248 132 V C 2.671 178.837 176.094 0.120 0.000 1.051 132 V CA 1.841 64.234 62.300 0.155 0.000 1.048 132 V CB -0.846 31.140 31.823 0.273 0.000 0.666 132 V HN 0.467 nan 8.190 nan 0.000 0.456 133 A N -0.037 122.888 122.820 0.175 0.000 1.930 133 A HA -0.047 4.646 4.320 0.621 0.000 0.217 133 A C 2.406 179.916 177.584 -0.124 0.000 1.175 133 A CA 1.867 53.892 52.037 -0.020 0.000 0.627 133 A CB -0.629 18.386 19.000 0.024 0.000 0.815 133 A HN 0.538 nan 8.150 nan 0.000 0.443 134 A N 0.196 122.986 122.820 -0.051 0.000 1.873 134 A HA -0.216 4.476 4.320 0.621 0.000 0.215 134 A C 1.997 179.428 177.584 -0.254 0.000 1.186 134 A CA 1.698 53.704 52.037 -0.051 0.000 0.616 134 A CB -0.907 18.206 19.000 0.188 0.000 0.823 134 A HN 0.730 nan 8.150 nan 0.000 0.442 135 N N -0.495 117.876 118.700 -0.548 0.000 2.061 135 N HA -0.267 4.845 4.740 0.621 0.000 0.193 135 N C 1.953 177.261 175.510 -0.336 0.000 1.030 135 N CA 1.843 54.326 53.050 -0.945 0.000 0.856 135 N CB -0.186 37.680 38.487 -1.035 0.000 1.023 135 N HN 0.572 nan 8.380 nan 0.000 0.424 136 K N 0.550 120.752 120.400 -0.331 0.000 2.057 136 K HA -0.114 4.579 4.320 0.621 0.000 0.207 136 K C 2.164 178.563 176.600 -0.336 0.000 1.049 136 K CA 0.847 56.790 56.287 -0.574 0.000 0.931 136 K CB 0.084 31.990 32.500 -0.990 0.000 0.714 136 K HN 0.119 nan 8.250 nan 0.000 0.440 137 R N 0.793 121.125 120.500 -0.281 0.000 2.080 137 R HA -0.121 4.592 4.340 0.621 0.000 0.236 137 R C 2.425 178.649 176.300 -0.127 0.000 1.137 137 R CA 1.297 57.278 56.100 -0.198 0.000 0.943 137 R CB -0.984 29.218 30.300 -0.163 0.000 0.846 137 R HN 0.302 nan 8.270 nan 0.000 0.431 138 L N 0.989 122.147 121.223 -0.107 0.000 2.083 138 L HA -0.155 4.558 4.340 0.621 0.000 0.209 138 L C 2.514 179.367 176.870 -0.029 0.000 1.083 138 L CA 1.210 56.026 54.840 -0.040 0.000 0.752 138 L CB -0.439 41.621 42.059 0.002 0.000 0.899 138 L HN 0.046 nan 8.230 nan 0.000 0.433 139 K N 0.566 120.939 120.400 -0.046 0.000 2.211 139 K HA -0.176 4.517 4.320 0.621 0.000 0.204 139 K C 1.476 178.065 176.600 -0.018 0.000 1.047 139 K CA 1.361 57.650 56.287 0.003 0.000 0.935 139 K CB -0.112 32.444 32.500 0.094 0.000 0.728 139 K HN 0.493 nan 8.250 nan 0.000 0.452 140 E N -0.900 119.265 120.200 -0.058 0.000 2.463 140 E HA 0.105 4.828 4.350 0.621 0.000 0.193 140 E C 0.546 177.115 176.600 -0.050 0.000 1.041 140 E CA 0.194 56.554 56.400 -0.066 0.000 0.879 140 E CB 0.447 30.081 29.700 -0.111 0.000 0.997 140 E HN 0.363 nan 8.360 nan 0.000 0.478 141 G N 2.024 110.804 108.800 -0.033 0.000 2.160 141 G HA2 -0.325 4.008 3.960 0.621 0.000 0.251 141 G HA3 -0.325 4.008 3.960 0.621 0.000 0.251 141 G C 0.069 174.951 174.900 -0.029 0.000 1.008 141 G CA 0.601 45.689 45.100 -0.020 0.000 0.724 141 G HN 0.185 nan 8.290 nan 0.000 0.514 142 K N -0.529 119.844 120.400 -0.046 0.000 2.280 142 K HA 0.625 5.317 4.320 0.621 0.000 0.234 142 K C -0.209 176.366 176.600 -0.042 0.000 1.028 142 K CA -1.008 55.246 56.287 -0.054 0.000 0.882 142 K CB 1.151 33.598 32.500 -0.087 0.000 1.194 142 K HN 0.046 nan 8.250 nan 0.000 0.458 143 E N 1.707 121.881 120.200 -0.044 0.000 2.231 143 E HA 0.276 4.999 4.350 0.621 0.000 0.277 143 E C -2.384 174.192 176.600 -0.041 0.000 0.999 143 E CA -2.139 54.247 56.400 -0.024 0.000 0.827 143 E CB 0.973 30.662 29.700 -0.019 0.000 1.101 143 E HN 0.266 nan 8.360 nan 0.000 0.393 144 P HA 0.064 nan 4.420 nan 0.000 0.269 144 P C -0.331 176.943 177.300 -0.044 0.000 1.217 144 P CA 0.375 63.468 63.100 -0.012 0.000 0.783 144 P CB 0.484 32.230 31.700 0.076 0.000 0.898 145 I N 3.223 123.742 120.570 -0.086 0.000 2.404 145 I HA 0.300 4.843 4.170 0.621 0.000 0.293 145 I C -2.151 173.950 176.117 -0.026 0.000 0.992 145 I CA -2.698 58.535 61.300 -0.112 0.000 1.149 145 I CB 1.761 39.567 38.000 -0.323 0.000 1.315 145 I HN 0.150 nan 8.210 nan 0.000 0.446 146 P HA 0.127 nan 4.420 nan 0.000 0.265 146 P C -2.453 174.938 177.300 0.152 0.000 1.193 146 P CA -0.720 62.430 63.100 0.084 0.000 0.765 146 P CB -0.119 31.629 31.700 0.081 0.000 0.823 147 P HA 0.142 nan 4.420 nan 0.000 0.267 147 P C -0.418 176.977 177.300 0.159 0.000 1.200 147 P CA 0.256 63.459 63.100 0.171 0.000 0.772 147 P CB 0.628 32.404 31.700 0.126 0.000 0.855 148 R N 1.700 122.284 120.500 0.140 0.000 2.343 148 R HA 0.109 4.821 4.340 0.621 0.000 0.320 148 R C 1.453 177.768 176.300 0.026 0.000 0.956 148 R CA -0.344 55.776 56.100 0.033 0.000 0.836 148 R CB 0.979 31.205 30.300 -0.123 0.000 1.151 148 R HN 0.578 nan 8.270 nan 0.000 0.450 149 E N 1.632 121.850 120.200 0.030 0.000 2.204 149 E HA -0.244 4.479 4.350 0.621 0.000 0.195 149 E C 0.433 177.047 176.600 0.023 0.000 0.990 149 E CA 1.866 58.288 56.400 0.036 0.000 0.821 149 E CB 0.029 29.750 29.700 0.034 0.000 0.750 149 E HN 0.701 nan 8.360 nan 0.000 0.477 150 D N 0.623 121.022 120.400 -0.003 0.000 2.347 150 D HA -0.034 4.978 4.640 0.621 0.000 0.215 150 D C 0.483 176.776 176.300 -0.011 0.000 0.976 150 D CA 0.296 54.290 54.000 -0.010 0.000 0.884 150 D CB 0.049 40.831 40.800 -0.031 0.000 0.915 150 D HN 0.163 nan 8.370 nan 0.000 0.526 151 L N 1.332 122.548 121.223 -0.012 0.000 2.325 151 L HA 0.324 5.037 4.340 0.621 0.000 0.279 151 L C 0.820 177.727 176.870 0.061 0.000 1.054 151 L CA -1.094 53.748 54.840 0.004 0.000 0.804 151 L CB 1.609 43.651 42.059 -0.027 0.000 1.200 151 L HN 0.108 nan 8.230 nan 0.000 0.436 152 S N -0.354 115.396 115.700 0.083 0.000 2.598 152 S HA -0.083 4.760 4.470 0.621 0.000 0.256 152 S C 1.066 175.776 174.600 0.183 0.000 1.350 152 S CA -0.045 58.238 58.200 0.138 0.000 0.984 152 S CB 0.489 63.775 63.200 0.142 0.000 0.930 152 S HN 0.725 nan 8.310 nan 0.000 0.577 153 H N 1.034 120.195 119.070 0.151 0.000 2.352 153 H HA -0.019 4.916 4.556 0.632 0.000 0.299 153 H C 2.145 177.565 175.328 0.153 0.000 1.097 153 H CA 2.383 58.532 56.048 0.168 0.000 1.311 153 H CB -0.788 29.134 29.762 0.265 0.000 1.377 153 H HN 0.740 nan 8.280 nan 0.000 0.504 154 A N 0.396 123.326 122.820 0.184 0.000 1.872 154 A HA 0.044 4.736 4.320 0.621 0.000 0.214 154 A C 2.578 180.255 177.584 0.154 0.000 1.187 154 A CA 1.431 53.549 52.037 0.134 0.000 0.614 154 A CB -1.200 17.888 19.000 0.147 0.000 0.826 154 A HN 0.566 nan 8.150 nan 0.000 0.442 155 A N 0.263 123.160 122.820 0.128 0.000 1.902 155 A HA -0.206 4.487 4.320 0.621 0.000 0.217 155 A C 1.957 179.618 177.584 0.128 0.000 1.181 155 A CA 2.100 54.201 52.037 0.107 0.000 0.623 155 A CB -0.751 18.291 19.000 0.070 0.000 0.818 155 A HN 0.622 nan 8.150 nan 0.000 0.443 156 N N -1.178 117.598 118.700 0.127 0.000 2.142 156 N HA -0.157 4.956 4.740 0.621 0.000 0.186 156 N C 1.415 177.049 175.510 0.208 0.000 1.023 156 N CA 1.630 54.785 53.050 0.176 0.000 0.852 156 N CB -0.395 38.168 38.487 0.126 0.000 0.998 156 N HN 0.351 nan 8.380 nan 0.000 0.424 157 F N 1.204 121.121 119.950 -0.055 0.000 2.065 157 F HA -0.109 4.799 4.527 0.635 0.000 0.298 157 F C 1.810 177.633 175.800 0.038 0.000 1.112 157 F CA 1.378 59.335 58.000 -0.072 0.000 1.212 157 F CB -0.701 38.195 39.000 -0.173 0.000 0.975 157 F HN 0.084 nan 8.300 nan 0.000 0.476 158 L N -1.130 120.071 121.223 -0.036 0.000 2.046 158 L HA -0.265 4.447 4.340 0.621 0.000 0.208 158 L C 2.479 179.272 176.870 -0.127 0.000 1.077 158 L CA 1.801 56.564 54.840 -0.128 0.000 0.747 158 L CB -1.180 40.893 42.059 0.022 0.000 0.896 158 L HN 0.278 nan 8.230 nan 0.000 0.432 159 Y N 0.756 120.989 120.300 -0.111 0.000 2.097 159 Y HA -0.293 4.625 4.550 0.614 0.000 0.282 159 Y C 2.554 178.382 175.900 -0.119 0.000 1.152 159 Y CA 1.712 59.754 58.100 -0.097 0.000 1.136 159 Y CB -0.312 38.121 38.460 -0.045 0.000 0.975 159 Y HN 0.038 nan 8.280 nan 0.000 0.498 160 M N -0.367 119.035 119.600 -0.331 0.000 2.229 160 M HA -0.131 4.722 4.480 0.621 0.000 0.264 160 M C 2.392 178.465 176.300 -0.377 0.000 1.063 160 M CA 1.534 56.593 55.300 -0.403 0.000 1.114 160 M CB -0.444 32.088 32.600 -0.113 0.000 1.387 160 M HN 0.448 nan 8.290 nan 0.000 0.420 161 A N 0.700 123.279 122.820 -0.403 0.000 1.898 161 A HA -0.083 4.609 4.320 0.621 0.000 0.214 161 A C 1.676 178.956 177.584 -0.506 0.000 1.183 161 A CA 1.590 53.334 52.037 -0.490 0.000 0.622 161 A CB -0.663 17.947 19.000 -0.651 0.000 0.824 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 N N -2.042 116.382 118.700 -0.460 0.000 2.356 162 N HA 0.290 5.403 4.740 0.621 0.000 0.178 162 N C 0.967 176.297 175.510 -0.300 0.000 1.075 162 N CA 0.463 53.276 53.050 -0.396 0.000 0.889 162 N CB 0.452 38.728 38.487 -0.351 0.000 0.999 162 N HN 0.565 nan 8.380 nan 0.000 0.464 163 G N 0.972 109.568 108.800 -0.340 0.000 2.176 163 G HA2 -0.229 4.104 3.960 0.621 0.000 0.253 163 G HA3 -0.229 4.104 3.960 0.621 0.000 0.253 163 G C -0.307 174.498 174.900 -0.159 0.000 0.979 163 G CA 0.372 45.289 45.100 -0.305 0.000 0.641 163 G HN 0.307 nan 8.290 nan 0.000 0.530 164 V N -0.080 119.793 119.914 -0.068 0.000 2.888 164 V HA 0.700 5.193 4.120 0.621 0.000 0.309 164 V C 0.052 176.269 176.094 0.205 0.000 1.114 164 V CA -0.283 62.069 62.300 0.086 0.000 0.940 164 V CB 1.880 33.703 31.823 -0.001 0.000 1.021 164 V HN 0.505 nan 8.190 nan 0.000 0.426 165 E N 7.777 128.115 120.200 0.229 0.000 2.417 165 E HA 0.264 4.987 4.350 0.621 0.000 0.261 165 E C -2.239 174.391 176.600 0.050 0.000 1.000 165 E CA -1.144 55.322 56.400 0.109 0.000 0.919 165 E CB 0.977 30.646 29.700 -0.052 0.000 0.955 165 E HN 0.619 nan 8.360 nan 0.000 0.455 166 P HA 0.004 nan 4.420 nan 0.000 0.278 166 P C -0.637 176.671 177.300 0.013 0.000 1.238 166 P CA -0.479 62.636 63.100 0.024 0.000 0.794 166 P CB 1.229 32.953 31.700 0.040 0.000 0.955 167 S N 2.252 117.956 115.700 0.006 0.000 2.576 167 S HA 0.100 4.942 4.470 0.621 0.000 0.272 167 S C -1.616 172.991 174.600 0.011 0.000 1.352 167 S CA -0.655 57.547 58.200 0.003 0.000 1.021 167 S CB -0.432 62.767 63.200 -0.003 0.000 0.887 167 S HN 0.282 nan 8.310 nan 0.000 0.542 168 P HA -0.092 nan 4.420 nan 0.000 0.216 168 P C 1.060 178.372 177.300 0.020 0.000 1.150 168 P CA 1.298 64.407 63.100 0.015 0.000 0.837 168 P CB 0.008 31.713 31.700 0.009 0.000 0.786 169 E N -0.433 119.774 120.200 0.012 0.000 2.031 169 E HA -0.205 4.518 4.350 0.621 0.000 0.193 169 E C 2.173 178.786 176.600 0.023 0.000 0.994 169 E CA 1.295 57.702 56.400 0.011 0.000 0.800 169 E CB -0.819 28.881 29.700 -0.001 0.000 0.752 169 E HN 0.347 nan 8.360 nan 0.000 0.447 170 Q N 0.016 119.831 119.800 0.026 0.000 2.084 170 Q HA -0.127 4.586 4.340 0.621 0.000 0.202 170 Q C 2.215 178.255 176.000 0.066 0.000 0.978 170 Q CA 1.531 57.361 55.803 0.044 0.000 0.844 170 Q CB -0.259 28.500 28.738 0.036 0.000 0.898 170 Q HN 0.325 nan 8.270 nan 0.000 0.426 171 A N 1.085 123.942 122.820 0.061 0.000 1.902 171 A HA -0.236 4.457 4.320 0.621 0.000 0.217 171 A C 2.020 179.654 177.584 0.082 0.000 1.181 171 A CA 1.632 53.716 52.037 0.079 0.000 0.623 171 A CB -0.510 18.530 19.000 0.066 0.000 0.818 171 A HN 0.251 nan 8.150 nan 0.000 0.443 172 R N -0.450 120.088 120.500 0.063 0.000 2.075 172 R HA -0.025 4.688 4.340 0.621 0.000 0.232 172 R C 1.995 178.332 176.300 0.062 0.000 1.126 172 R CA 1.295 57.431 56.100 0.059 0.000 0.963 172 R CB -0.373 29.950 30.300 0.038 0.000 0.858 172 R HN 0.528 nan 8.270 nan 0.000 0.435 173 L N 0.052 121.310 121.223 0.058 0.000 2.012 173 L HA -0.239 4.474 4.340 0.621 0.000 0.210 173 L C 2.723 179.648 176.870 0.093 0.000 1.073 173 L CA 1.161 56.037 54.840 0.060 0.000 0.748 173 L CB -0.371 41.722 42.059 0.057 0.000 0.891 173 L HN 0.330 nan 8.230 nan 0.000 0.431 174 M N -0.264 119.407 119.600 0.118 0.000 2.086 174 M HA -0.245 4.607 4.480 0.621 0.000 0.261 174 M C 1.926 178.290 176.300 0.107 0.000 1.067 174 M CA 1.839 57.224 55.300 0.142 0.000 1.116 174 M CB -0.973 31.731 32.600 0.173 0.000 1.348 174 M HN 0.186 nan 8.290 nan 0.000 0.407 175 D N -0.066 120.402 120.400 0.113 0.000 2.116 175 D HA -0.128 4.885 4.640 0.621 0.000 0.193 175 D C 1.828 178.212 176.300 0.140 0.000 0.998 175 D CA 2.022 56.104 54.000 0.136 0.000 0.836 175 D CB 0.016 40.902 40.800 0.144 0.000 0.951 175 D HN 0.357 nan 8.370 nan 0.000 0.449 176 A N 0.299 123.185 122.820 0.109 0.000 1.902 176 A HA 0.009 4.702 4.320 0.621 0.000 0.217 176 A C 2.346 179.998 177.584 0.113 0.000 1.181 176 A CA 2.326 54.420 52.037 0.095 0.000 0.623 176 A CB -1.004 18.030 19.000 0.056 0.000 0.818 176 A HN 0.314 nan 8.150 nan 0.000 0.443 177 A N -0.194 122.698 122.820 0.120 0.000 1.902 177 A HA -0.031 4.661 4.320 0.621 0.000 0.217 177 A C 2.168 179.876 177.584 0.207 0.000 1.181 177 A CA 1.482 53.626 52.037 0.177 0.000 0.623 177 A CB -0.590 18.537 19.000 0.212 0.000 0.818 177 A HN 0.480 nan 8.150 nan 0.000 0.443 178 L N -0.670 120.599 121.223 0.076 0.000 2.046 178 L HA -0.171 4.541 4.340 0.621 0.000 0.208 178 L C 2.496 179.506 176.870 0.234 0.000 1.077 178 L CA 1.258 56.072 54.840 -0.044 0.000 0.747 178 L CB -0.611 41.181 42.059 -0.445 0.000 0.896 178 L HN 0.354 nan 8.230 nan 0.000 0.432 179 I N -0.015 120.743 120.570 0.312 0.000 2.163 179 I HA -0.338 4.205 4.170 0.621 0.000 0.243 179 I C 2.432 178.728 176.117 0.298 0.000 1.085 179 I CA 1.509 63.023 61.300 0.356 0.000 1.347 179 I CB -0.255 37.891 38.000 0.244 0.000 1.044 179 I HN 0.233 nan 8.210 nan 0.000 0.408 180 L N -0.526 120.800 121.223 0.171 0.000 2.201 180 L HA -0.207 4.505 4.340 0.621 0.000 0.212 180 L C 1.792 178.610 176.870 -0.087 0.000 1.105 180 L CA 1.282 56.137 54.840 0.026 0.000 0.775 180 L CB -0.649 41.373 42.059 -0.062 0.000 0.913 180 L HN 0.349 nan 8.230 nan 0.000 0.440 181 H N -1.481 117.566 119.070 -0.039 0.000 2.586 181 H HA 0.260 5.184 4.556 0.613 0.000 0.273 181 H C 1.933 177.155 175.328 -0.176 0.000 0.997 181 H CA 0.414 56.293 56.048 -0.282 0.000 1.177 181 H CB 0.312 29.674 29.762 -0.666 0.000 1.471 181 H HN 0.178 nan 8.280 nan 0.000 0.538 182 A N 0.252 123.158 122.820 0.143 0.000 1.972 182 A HA -0.058 4.634 4.320 0.621 0.000 0.219 182 A C 0.752 178.274 177.584 -0.102 0.000 1.169 182 A CA 1.445 53.534 52.037 0.088 0.000 0.635 182 A CB 0.146 19.262 19.000 0.194 0.000 0.810 182 A HN 0.362 nan 8.150 nan 0.000 0.446 183 E N -2.007 118.138 120.200 -0.092 0.000 2.354 183 E HA 0.416 5.139 4.350 0.621 0.000 0.283 183 E C -1.153 175.563 176.600 0.193 0.000 0.938 183 E CA -0.552 55.749 56.400 -0.166 0.000 0.777 183 E CB 0.661 29.910 29.700 -0.753 0.000 1.222 183 E HN 0.242 nan 8.360 nan 0.000 0.423 184 H N 3.461 122.589 119.070 0.096 0.000 3.225 184 H HA 0.352 5.278 4.556 0.618 0.000 0.205 184 H C 0.313 175.692 175.328 0.086 0.000 1.314 184 H CA 0.407 56.552 56.048 0.161 0.000 1.336 184 H CB 0.190 30.092 29.762 0.234 0.000 2.276 184 H HN 0.929 nan 8.280 nan 0.000 0.535 185 G N 0.904 109.676 108.800 -0.047 0.000 2.575 185 G HA2 -0.343 3.989 3.960 0.621 0.000 0.267 185 G HA3 -0.343 3.989 3.960 0.621 0.000 0.267 185 G C -0.181 174.441 174.900 -0.464 0.000 1.264 185 G CA 0.264 45.248 45.100 -0.192 0.000 0.935 185 G HN 0.311 nan 8.290 nan 0.000 0.568 186 F N 2.800 122.750 119.950 0.000 0.000 2.759 186 F HA 0.310 5.214 4.527 0.628 0.000 0.322 186 F C 1.303 177.136 175.800 0.055 0.000 1.199 186 F CA -0.123 57.901 58.000 0.040 0.000 1.272 186 F CB -0.577 38.530 39.000 0.178 0.000 1.467 186 F HN 0.647 nan 8.300 nan 0.000 0.561 187 N N 0.120 118.899 118.700 0.131 0.000 2.260 187 N HA 0.142 5.254 4.740 0.621 0.000 0.230 187 N C 1.408 176.920 175.510 0.002 0.000 1.323 187 N CA 0.306 53.398 53.050 0.070 0.000 0.897 187 N CB 0.535 39.135 38.487 0.189 0.000 1.146 187 N HN 0.172 nan 8.380 nan 0.000 0.460 188 A N 0.185 122.827 122.820 -0.297 0.000 1.892 188 A HA -0.256 4.436 4.320 0.621 0.000 0.218 188 A C 2.282 179.860 177.584 -0.009 0.000 1.188 188 A CA 2.444 54.370 52.037 -0.185 0.000 0.631 188 A CB -1.658 17.126 19.000 -0.360 0.000 0.822 188 A HN 0.857 nan 8.150 nan 0.000 0.447 189 S N -1.347 114.404 115.700 0.085 0.000 2.368 189 S HA -0.132 4.710 4.470 0.621 0.000 0.224 189 S C 1.891 176.554 174.600 0.104 0.000 1.029 189 S CA 1.871 60.238 58.200 0.279 0.000 0.988 189 S CB -1.171 62.513 63.200 0.807 0.000 0.838 189 S HN 0.476 nan 8.310 nan 0.000 0.462 190 T N 1.604 116.348 114.554 0.317 0.000 2.737 190 T HA 0.047 4.769 4.350 0.621 0.000 0.265 190 T C 1.308 176.076 174.700 0.113 0.000 1.038 190 T CA 1.374 63.586 62.100 0.186 0.000 1.144 190 T CB -0.622 68.263 68.868 0.027 0.000 0.866 190 T HN 0.499 nan 8.240 nan 0.000 0.434 191 F N 1.771 121.755 119.950 0.057 0.000 2.171 191 F HA -0.184 4.715 4.527 0.619 0.000 0.300 191 F C 2.367 178.129 175.800 -0.063 0.000 1.090 191 F CA 1.175 59.219 58.000 0.073 0.000 1.293 191 F CB -0.317 38.696 39.000 0.021 0.000 1.013 191 F HN 0.072 nan 8.300 nan 0.000 0.486 192 T N 0.417 114.844 114.554 -0.212 0.000 2.821 192 T HA -0.098 4.625 4.350 0.621 0.000 0.267 192 T C 2.167 176.687 174.700 -0.300 0.000 1.046 192 T CA 1.011 62.914 62.100 -0.327 0.000 1.139 192 T CB -0.593 68.170 68.868 -0.176 0.000 0.871 192 T HN 0.390 nan 8.240 nan 0.000 0.454 193 A N 1.693 124.352 122.820 -0.269 0.000 1.908 193 A HA -0.065 4.628 4.320 0.621 0.000 0.218 193 A C 2.181 179.694 177.584 -0.117 0.000 1.181 193 A CA 1.170 53.065 52.037 -0.237 0.000 0.627 193 A CB -0.581 18.233 19.000 -0.310 0.000 0.818 193 A HN 0.380 nan 8.150 nan 0.000 0.445 194 I N -0.209 120.276 120.570 -0.141 0.000 2.286 194 I HA -0.160 4.383 4.170 0.621 0.000 0.245 194 I C 2.976 178.935 176.117 -0.264 0.000 1.104 194 I CA 1.203 62.414 61.300 -0.147 0.000 1.397 194 I CB -1.721 36.185 38.000 -0.157 0.000 1.072 194 I HN 0.352 nan 8.210 nan 0.000 0.417 195 A N 1.199 123.731 122.820 -0.481 0.000 1.892 195 A HA -0.232 4.461 4.320 0.621 0.000 0.218 195 A C 2.579 180.024 177.584 -0.231 0.000 1.188 195 A CA 2.585 54.343 52.037 -0.465 0.000 0.631 195 A CB -0.901 17.711 19.000 -0.646 0.000 0.822 195 A HN 0.429 nan 8.150 nan 0.000 0.447 196 A N -1.409 121.309 122.820 -0.170 0.000 1.841 196 A HA -0.037 4.656 4.320 0.621 0.000 0.214 196 A C 2.124 179.712 177.584 0.006 0.000 1.195 196 A CA 1.517 53.511 52.037 -0.072 0.000 0.611 196 A CB -0.853 18.115 19.000 -0.053 0.000 0.835 196 A HN 0.776 nan 8.150 nan 0.000 0.443 197 F N 1.987 121.891 119.950 -0.076 0.000 2.250 197 F HA -0.198 4.706 4.527 0.628 0.000 0.301 197 F C 2.499 178.335 175.800 0.060 0.000 1.077 197 F CA 1.742 59.743 58.000 0.001 0.000 1.348 197 F CB -0.008 39.010 39.000 0.029 0.000 1.040 197 F HN 0.321 nan 8.300 nan 0.000 0.509 198 S N -1.079 114.567 115.700 -0.091 0.000 2.507 198 S HA -0.176 4.666 4.470 0.621 0.000 0.235 198 S C 1.753 176.277 174.600 -0.126 0.000 0.988 198 S CA 1.100 59.268 58.200 -0.053 0.000 0.944 198 S CB -1.349 61.885 63.200 0.058 0.000 0.762 198 S HN 0.554 nan 8.310 nan 0.000 0.526 199 T N -0.990 113.480 114.554 -0.141 0.000 3.129 199 T HA 0.253 4.976 4.350 0.621 0.000 0.251 199 T C 0.330 174.942 174.700 -0.146 0.000 1.117 199 T CA 0.316 62.350 62.100 -0.110 0.000 1.034 199 T CB -0.739 68.086 68.868 -0.072 0.000 0.968 199 T HN 0.548 nan 8.240 nan 0.000 0.526 200 E N 0.363 120.393 120.200 -0.283 0.000 2.637 200 E HA -0.175 4.547 4.350 0.621 0.000 0.265 200 E C 0.120 176.653 176.600 -0.111 0.000 1.073 200 E CA 0.663 56.886 56.400 -0.295 0.000 0.778 200 E CB -2.360 27.232 29.700 -0.180 0.000 1.362 200 E HN 0.625 nan 8.360 nan 0.000 0.413 201 T N 1.115 115.635 114.554 -0.056 0.000 2.766 201 T HA 0.083 4.805 4.350 0.621 0.000 0.295 201 T C 0.409 175.192 174.700 0.138 0.000 1.024 201 T CA -0.115 62.010 62.100 0.042 0.000 1.018 201 T CB 0.663 69.559 68.868 0.046 0.000 1.002 201 T HN 0.279 nan 8.240 nan 0.000 0.532 202 D N 2.203 122.690 120.400 0.146 0.000 2.361 202 D HA -0.033 4.980 4.640 0.621 0.000 0.239 202 D C 1.437 177.837 176.300 0.166 0.000 1.200 202 D CA -0.563 53.546 54.000 0.181 0.000 0.915 202 D CB 0.628 41.560 40.800 0.219 0.000 1.170 202 D HN 0.379 nan 8.370 nan 0.000 0.444 203 L N 0.930 122.176 121.223 0.038 0.000 2.083 203 L HA -0.194 4.519 4.340 0.621 0.000 0.209 203 L C 2.154 178.952 176.870 -0.120 0.000 1.083 203 L CA 1.468 56.236 54.840 -0.120 0.000 0.752 203 L CB -0.835 41.027 42.059 -0.329 0.000 0.899 203 L HN 0.472 nan 8.230 nan 0.000 0.433 204 Y N -1.052 119.325 120.300 0.128 0.000 2.200 204 Y HA -0.165 4.757 4.550 0.621 0.000 0.290 204 Y C 2.720 178.685 175.900 0.109 0.000 1.137 204 Y CA 1.346 59.536 58.100 0.151 0.000 1.163 204 Y CB -0.974 37.577 38.460 0.151 0.000 0.988 204 Y HN 0.137 nan 8.280 nan 0.000 0.518 205 S N 0.171 116.011 115.700 0.234 0.000 2.359 205 S HA -0.285 4.558 4.470 0.621 0.000 0.224 205 S C 2.362 177.004 174.600 0.071 0.000 1.035 205 S CA 1.251 59.530 58.200 0.133 0.000 1.018 205 S CB -0.745 62.520 63.200 0.109 0.000 0.876 205 S HN 0.547 nan 8.310 nan 0.000 0.448 206 A N 1.525 124.385 122.820 0.068 0.000 1.902 206 A HA -0.044 4.649 4.320 0.621 0.000 0.217 206 A C 1.986 179.512 177.584 -0.097 0.000 1.181 206 A CA 1.166 53.206 52.037 0.006 0.000 0.623 206 A CB -0.531 18.508 19.000 0.065 0.000 0.818 206 A HN 0.417 nan 8.150 nan 0.000 0.443 207 I N 0.062 120.605 120.570 -0.045 0.000 2.353 207 I HA -0.126 4.417 4.170 0.621 0.000 0.248 207 I C 2.395 178.495 176.117 -0.028 0.000 1.119 207 I CA 1.693 62.951 61.300 -0.071 0.000 1.417 207 I CB -1.964 36.121 38.000 0.141 0.000 1.078 207 I HN 0.224 nan 8.210 nan 0.000 0.421 208 T N 1.515 116.112 114.554 0.073 0.000 2.746 208 T HA -0.120 4.602 4.350 0.621 0.000 0.267 208 T C 2.068 176.751 174.700 -0.028 0.000 1.039 208 T CA 1.568 63.712 62.100 0.073 0.000 1.142 208 T CB -0.209 68.718 68.868 0.099 0.000 0.866 208 T HN 0.441 nan 8.240 nan 0.000 0.444 209 A N 1.392 124.165 122.820 -0.079 0.000 1.898 209 A HA 0.220 4.912 4.320 0.621 0.000 0.216 209 A C 2.665 180.121 177.584 -0.214 0.000 1.181 209 A CA 1.709 53.673 52.037 -0.121 0.000 0.620 209 A CB -1.111 17.816 19.000 -0.121 0.000 0.819 209 A HN 0.494 nan 8.150 nan 0.000 0.442 210 A N -0.452 122.125 122.820 -0.404 0.000 1.883 210 A HA -0.071 4.622 4.320 0.621 0.000 0.217 210 A C 2.230 179.512 177.584 -0.503 0.000 1.186 210 A CA 1.985 53.565 52.037 -0.762 0.000 0.624 210 A CB -1.006 16.918 19.000 -1.795 0.000 0.822 210 A HN 0.420 nan 8.150 nan 0.000 0.444 211 V N -0.254 119.484 119.914 -0.293 0.000 2.427 211 V HA -0.219 4.273 4.120 0.621 0.000 0.248 211 V C 3.040 179.157 176.094 0.038 0.000 1.051 211 V CA 1.801 64.139 62.300 0.064 0.000 1.048 211 V CB -1.226 30.708 31.823 0.184 0.000 0.666 211 V HN 0.634 nan 8.190 nan 0.000 0.456 212 A N -0.400 122.408 122.820 -0.020 0.000 1.908 212 A HA -0.234 4.459 4.320 0.621 0.000 0.218 212 A C 2.508 180.085 177.584 -0.012 0.000 1.181 212 A CA 2.409 54.431 52.037 -0.025 0.000 0.627 212 A CB -0.750 18.226 19.000 -0.039 0.000 0.818 212 A HN 0.499 nan 8.150 nan 0.000 0.445 213 S N -0.699 114.998 115.700 -0.005 0.000 2.356 213 S HA -0.132 4.711 4.470 0.621 0.000 0.223 213 S C 1.852 176.541 174.600 0.148 0.000 1.032 213 S CA 1.441 59.677 58.200 0.059 0.000 1.005 213 S CB -0.415 62.821 63.200 0.060 0.000 0.867 213 S HN 0.473 nan 8.310 nan 0.000 0.449 214 L N 2.259 123.584 121.223 0.170 0.000 2.131 214 L HA 0.016 4.728 4.340 0.621 0.000 0.210 214 L C 2.058 178.909 176.870 -0.031 0.000 1.092 214 L CA 1.726 56.613 54.840 0.077 0.000 0.759 214 L CB -0.587 41.581 42.059 0.181 0.000 0.903 214 L HN 0.171 nan 8.230 nan 0.000 0.435 215 K N -0.211 120.185 120.400 -0.007 0.000 2.211 215 K HA -0.067 4.625 4.320 0.621 0.000 0.204 215 K C 0.975 177.522 176.600 -0.088 0.000 1.047 215 K CA 0.730 56.964 56.287 -0.088 0.000 0.935 215 K CB -0.542 31.870 32.500 -0.147 0.000 0.728 215 K HN 0.457 nan 8.250 nan 0.000 0.452 216 G N 1.635 110.419 108.800 -0.027 0.000 2.414 216 G HA2 0.005 4.338 3.960 0.621 0.000 0.236 216 G HA3 0.005 4.338 3.960 0.621 0.000 0.236 216 G C -1.636 173.271 174.900 0.012 0.000 1.293 216 G CA -1.019 44.079 45.100 -0.003 0.000 0.869 216 G HN 0.185 nan 8.290 nan 0.000 0.556 217 P HA -0.069 nan 4.420 nan 0.000 0.223 217 P C 1.367 178.700 177.300 0.054 0.000 1.151 217 P CA 0.631 63.753 63.100 0.036 0.000 0.787 217 P CB 0.339 32.061 31.700 0.037 0.000 0.788 218 R N -1.553 118.983 120.500 0.060 0.000 2.307 218 R HA -0.010 4.703 4.340 0.621 0.000 0.199 218 R C 0.368 176.745 176.300 0.128 0.000 1.000 218 R CA 0.367 56.510 56.100 0.072 0.000 1.023 218 R CB -0.482 29.847 30.300 0.049 0.000 0.908 218 R HN 0.285 nan 8.270 nan 0.000 0.473 219 H N -1.663 117.397 119.070 -0.018 0.000 2.924 219 H HA 0.309 5.238 4.556 0.621 0.000 0.333 219 H C 0.438 175.686 175.328 -0.133 0.000 0.979 219 H CA -0.246 55.774 56.048 -0.048 0.000 1.326 219 H CB 1.283 31.027 29.762 -0.030 0.000 1.600 219 H HN 0.153 nan 8.280 nan 0.000 0.520 220 G N 2.888 111.471 108.800 -0.362 0.000 2.184 220 G HA2 -0.314 4.019 3.960 0.621 0.000 0.264 220 G HA3 -0.314 4.019 3.960 0.621 0.000 0.264 220 G C 1.110 175.948 174.900 -0.103 0.000 0.975 220 G CA 0.751 45.506 45.100 -0.574 0.000 0.642 220 G HN 1.028 nan 8.290 nan 0.000 0.536 221 G N 0.285 109.088 108.800 0.004 0.000 2.447 221 G HA2 0.401 4.734 3.960 0.621 0.000 0.211 221 G HA3 0.401 4.734 3.960 0.621 0.000 0.211 221 G C 2.051 177.047 174.900 0.161 0.000 1.184 221 G CA 2.224 47.377 45.100 0.090 0.000 0.813 221 G HN 1.531 nan 8.290 nan 0.000 0.540 222 A N 1.546 124.455 122.820 0.150 0.000 1.997 222 A HA -0.395 4.298 4.320 0.621 0.000 0.226 222 A C 2.210 179.914 177.584 0.200 0.000 1.327 222 A CA 2.473 54.607 52.037 0.162 0.000 0.693 222 A CB -1.075 18.023 19.000 0.163 0.000 0.832 222 A HN 0.409 nan 8.150 nan 0.000 0.497 223 N N -0.342 118.512 118.700 0.256 0.000 2.150 223 N HA -0.278 4.835 4.740 0.621 0.000 0.196 223 N C 1.629 177.410 175.510 0.453 0.000 0.982 223 N CA 2.478 55.728 53.050 0.333 0.000 0.896 223 N CB -0.535 38.215 38.487 0.438 0.000 1.077 223 N HN 0.775 nan 8.380 nan 0.000 0.621 224 E N 0.159 120.632 120.200 0.455 0.000 2.085 224 E HA -0.131 4.592 4.350 0.621 0.000 0.194 224 E C 2.055 178.738 176.600 0.139 0.000 0.994 224 E CA 1.223 57.760 56.400 0.228 0.000 0.801 224 E CB -0.212 29.522 29.700 0.056 0.000 0.743 224 E HN 0.503 nan 8.360 nan 0.000 0.453 225 A N 1.082 123.981 122.820 0.130 0.000 1.940 225 A HA -0.161 4.531 4.320 0.621 0.000 0.219 225 A C 2.530 180.158 177.584 0.073 0.000 1.176 225 A CA 1.263 53.356 52.037 0.093 0.000 0.631 225 A CB -0.710 18.352 19.000 0.103 0.000 0.814 225 A HN 0.124 nan 8.150 nan 0.000 0.446 226 V N -0.065 119.898 119.914 0.082 0.000 2.343 226 V HA -0.301 4.192 4.120 0.621 0.000 0.247 226 V C 2.677 178.746 176.094 -0.042 0.000 1.051 226 V CA 2.054 64.353 62.300 -0.002 0.000 1.036 226 V CB -0.666 31.128 31.823 -0.048 0.000 0.654 226 V HN 0.511 nan 8.190 nan 0.000 0.451 227 M N -0.740 118.890 119.600 0.049 0.000 2.159 227 M HA -0.137 4.715 4.480 0.621 0.000 0.263 227 M C 2.274 178.560 176.300 -0.024 0.000 1.063 227 M CA 1.633 56.958 55.300 0.042 0.000 1.110 227 M CB -1.325 31.376 32.600 0.168 0.000 1.374 227 M HN 0.205 nan 8.290 nan 0.000 0.411 228 R N 0.049 120.540 120.500 -0.014 0.000 2.073 228 R HA -0.107 4.605 4.340 0.621 0.000 0.234 228 R C 2.294 178.539 176.300 -0.091 0.000 1.134 228 R CA 1.721 57.799 56.100 -0.036 0.000 0.952 228 R CB -0.487 29.812 30.300 -0.002 0.000 0.850 228 R HN 0.355 nan 8.270 nan 0.000 0.433 229 M N 0.116 119.651 119.600 -0.108 0.000 2.082 229 M HA -0.244 4.609 4.480 0.621 0.000 0.258 229 M C 1.827 177.867 176.300 -0.433 0.000 1.069 229 M CA 1.931 57.067 55.300 -0.273 0.000 1.102 229 M CB -0.187 32.287 32.600 -0.210 0.000 1.336 229 M HN 0.189 nan 8.290 nan 0.000 0.404 230 I N -0.020 120.371 120.570 -0.299 0.000 2.208 230 I HA -0.335 4.208 4.170 0.621 0.000 0.245 230 I C 2.404 178.376 176.117 -0.241 0.000 1.097 230 I CA 1.541 62.672 61.300 -0.282 0.000 1.363 230 I CB -0.574 37.313 38.000 -0.188 0.000 1.051 230 I HN 0.477 nan 8.210 nan 0.000 0.413 231 Q N 0.616 120.310 119.800 -0.176 0.000 2.079 231 Q HA -0.237 4.476 4.340 0.621 0.000 0.200 231 Q C 2.115 178.024 176.000 -0.152 0.000 0.974 231 Q CA 1.752 57.477 55.803 -0.132 0.000 0.840 231 Q CB -0.152 28.537 28.738 -0.082 0.000 0.898 231 Q HN 0.632 nan 8.270 nan 0.000 0.430 232 E N 0.560 120.647 120.200 -0.189 0.000 2.274 232 E HA -0.148 4.574 4.350 0.621 0.000 0.194 232 E C 1.712 178.144 176.600 -0.280 0.000 0.996 232 E CA 0.771 57.073 56.400 -0.163 0.000 0.840 232 E CB -0.151 29.500 29.700 -0.081 0.000 0.772 232 E HN 0.367 nan 8.360 nan 0.000 0.491 233 I N 0.596 120.872 120.570 -0.490 0.000 2.406 233 I HA -0.009 4.534 4.170 0.621 0.000 0.249 233 I C 2.127 178.117 176.117 -0.212 0.000 1.122 233 I CA 1.014 62.027 61.300 -0.479 0.000 1.431 233 I CB -0.397 37.252 38.000 -0.585 0.000 1.087 233 I HN 0.509 nan 8.210 nan 0.000 0.424 234 G N 1.028 109.719 108.800 -0.182 0.000 2.990 234 G HA2 -0.321 4.011 3.960 0.621 0.000 0.225 234 G HA3 -0.321 4.011 3.960 0.621 0.000 0.225 234 G C 0.628 175.471 174.900 -0.094 0.000 1.304 234 G CA 0.608 45.641 45.100 -0.111 0.000 0.816 234 G HN 0.545 nan 8.290 nan 0.000 0.528 235 T N -2.576 111.930 114.554 -0.080 0.000 2.894 235 T HA 0.719 5.442 4.350 0.621 0.000 0.309 235 T C -1.862 172.810 174.700 -0.047 0.000 1.208 235 T CA -0.442 61.623 62.100 -0.057 0.000 1.016 235 T CB 3.025 71.872 68.868 -0.034 0.000 1.192 235 T HN 0.144 nan 8.240 nan 0.000 0.491 236 P HA 0.024 nan 4.420 nan 0.000 0.225 236 P C 1.403 178.705 177.300 0.003 0.000 1.148 236 P CA 1.499 64.589 63.100 -0.017 0.000 0.779 236 P CB -0.191 31.505 31.700 -0.006 0.000 0.780 237 E N 1.943 122.145 120.200 0.004 0.000 2.150 237 E HA -0.181 4.541 4.350 0.621 0.000 0.193 237 E C 1.891 178.508 176.600 0.030 0.000 0.985 237 E CA 1.123 57.533 56.400 0.016 0.000 0.814 237 E CB -1.018 28.689 29.700 0.012 0.000 0.752 237 E HN 0.445 nan 8.360 nan 0.000 0.466 238 R N -0.767 119.753 120.500 0.032 0.000 2.507 238 R HA 0.624 5.336 4.340 0.621 0.000 0.298 238 R C 2.009 178.375 176.300 0.110 0.000 0.999 238 R CA 0.765 56.906 56.100 0.068 0.000 1.082 238 R CB -0.126 30.217 30.300 0.071 0.000 1.246 238 R HN 0.261 nan 8.270 nan 0.000 0.553 239 A N 2.305 125.170 122.820 0.075 0.000 1.845 239 A HA -0.099 4.593 4.320 0.621 0.000 0.215 239 A C 2.220 179.914 177.584 0.183 0.000 1.195 239 A CA 0.934 53.034 52.037 0.104 0.000 0.616 239 A CB -0.385 18.640 19.000 0.042 0.000 0.832 239 A HN 0.304 nan 8.150 nan 0.000 0.443 240 R N -0.477 120.095 120.500 0.121 0.000 2.096 240 R HA -0.194 4.519 4.340 0.621 0.000 0.240 240 R C 2.161 178.528 176.300 0.112 0.000 1.139 240 R CA 1.914 58.078 56.100 0.107 0.000 0.952 240 R CB -0.420 29.921 30.300 0.067 0.000 0.854 240 R HN 0.588 nan 8.270 nan 0.000 0.436 241 E N -0.438 119.827 120.200 0.108 0.000 2.058 241 E HA -0.229 4.494 4.350 0.621 0.000 0.194 241 E C 1.418 178.082 176.600 0.106 0.000 0.997 241 E CA 1.290 57.741 56.400 0.086 0.000 0.801 241 E CB -0.406 29.342 29.700 0.079 0.000 0.746 241 E HN 0.404 nan 8.360 nan 0.000 0.450 242 W N 0.691 121.993 121.300 0.003 0.000 2.318 242 W HA -0.254 4.779 4.660 0.622 0.000 0.313 242 W C 1.954 178.477 176.519 0.006 0.000 1.221 242 W CA 1.678 59.025 57.345 0.004 0.000 1.266 242 W CB -0.321 29.141 29.460 0.004 0.000 1.150 242 W HN -0.106 nan 8.180 nan 0.000 0.496 243 V N 1.210 121.262 119.914 0.229 0.000 2.295 243 V HA -0.321 4.171 4.120 0.621 0.000 0.246 243 V C 2.445 178.474 176.094 -0.108 0.000 1.049 243 V CA 2.396 64.738 62.300 0.070 0.000 1.024 243 V CB -0.943 30.990 31.823 0.183 0.000 0.648 243 V HN 0.172 nan 8.190 nan 0.000 0.447 244 R N -0.136 120.332 120.500 -0.053 0.000 2.091 244 R HA -0.182 4.531 4.340 0.621 0.000 0.238 244 R C 2.281 178.503 176.300 -0.130 0.000 1.136 244 R CA 1.783 57.841 56.100 -0.070 0.000 0.959 244 R CB -0.299 29.982 30.300 -0.031 0.000 0.856 244 R HN 0.626 nan 8.270 nan 0.000 0.437 245 E N 0.236 120.327 120.200 -0.182 0.000 2.152 245 E HA -0.165 4.558 4.350 0.621 0.000 0.192 245 E C 1.845 178.255 176.600 -0.317 0.000 0.983 245 E CA 0.744 57.014 56.400 -0.217 0.000 0.818 245 E CB 0.105 29.680 29.700 -0.209 0.000 0.758 245 E HN 0.032 nan 8.360 nan 0.000 0.467 246 K N 1.335 121.424 120.400 -0.517 0.000 2.057 246 K HA -0.078 4.614 4.320 0.621 0.000 0.206 246 K C 1.858 178.268 176.600 -0.317 0.000 1.050 246 K CA 0.978 56.902 56.287 -0.604 0.000 0.935 246 K CB -0.184 31.647 32.500 -1.115 0.000 0.715 246 K HN 0.051 nan 8.250 nan 0.000 0.439 247 L N -0.119 120.963 121.223 -0.234 0.000 2.156 247 L HA -0.031 4.682 4.340 0.621 0.000 0.208 247 L C 2.374 179.178 176.870 -0.111 0.000 1.095 247 L CA 1.035 55.794 54.840 -0.136 0.000 0.770 247 L CB -0.537 41.464 42.059 -0.097 0.000 0.914 247 L HN 0.237 nan 8.230 nan 0.000 0.439 248 A N 0.099 122.847 122.820 -0.119 0.000 1.969 248 A HA -0.175 4.518 4.320 0.621 0.000 0.218 248 A C 2.161 179.692 177.584 -0.088 0.000 1.169 248 A CA 1.282 53.265 52.037 -0.091 0.000 0.635 248 A CB -0.280 18.668 19.000 -0.086 0.000 0.810 248 A HN 0.309 nan 8.150 nan 0.000 0.445 249 K N -0.825 119.505 120.400 -0.115 0.000 2.555 249 K HA -0.014 4.679 4.320 0.621 0.000 0.193 249 K C 0.144 176.698 176.600 -0.077 0.000 1.032 249 K CA 0.207 56.436 56.287 -0.097 0.000 1.004 249 K CB 0.094 32.522 32.500 -0.121 0.000 0.804 249 K HN 0.145 nan 8.250 nan 0.000 0.496 250 K N 1.614 121.968 120.400 -0.077 0.000 3.016 250 K HA -0.179 4.514 4.320 0.621 0.000 0.262 250 K C -1.153 175.416 176.600 -0.052 0.000 1.043 250 K CA 0.937 57.189 56.287 -0.057 0.000 0.761 250 K CB -1.482 30.994 32.500 -0.041 0.000 1.230 250 K HN 0.460 nan 8.250 nan 0.000 0.485 251 E N 0.179 120.336 120.200 -0.072 0.000 2.222 251 E HA 0.303 5.026 4.350 0.621 0.000 0.272 251 E C 0.094 176.671 176.600 -0.039 0.000 0.982 251 E CA -0.885 55.484 56.400 -0.051 0.000 0.842 251 E CB 1.099 30.760 29.700 -0.064 0.000 1.144 251 E HN 0.094 nan 8.360 nan 0.000 0.397 252 R N 1.249 121.750 120.500 0.002 0.000 2.582 252 R HA 0.301 5.014 4.340 0.621 0.000 0.271 252 R C -0.138 176.204 176.300 0.070 0.000 1.078 252 R CA -0.190 55.926 56.100 0.026 0.000 1.127 252 R CB 0.530 30.853 30.300 0.039 0.000 1.038 252 R HN 0.407 nan 8.270 nan 0.000 0.500 253 I N 4.076 124.697 120.570 0.085 0.000 2.297 253 I HA 0.124 4.667 4.170 0.621 0.000 0.291 253 I C 0.265 176.485 176.117 0.172 0.000 1.033 253 I CA -0.488 60.915 61.300 0.172 0.000 1.253 253 I CB 1.064 39.160 38.000 0.160 0.000 1.396 253 I HN 0.338 nan 8.210 nan 0.000 0.476 254 M N 4.515 124.240 119.600 0.207 0.000 2.251 254 M HA 0.101 4.954 4.480 0.621 0.000 0.343 254 M C 1.305 177.749 176.300 0.241 0.000 1.245 254 M CA 0.616 56.024 55.300 0.181 0.000 1.061 254 M CB -0.306 32.387 32.600 0.155 0.000 1.723 254 M HN 0.948 nan 8.290 nan 0.000 0.449 255 G N 2.724 111.653 108.800 0.215 0.000 2.157 255 G HA2 -0.214 4.119 3.960 0.621 0.000 0.248 255 G HA3 -0.214 4.119 3.960 0.621 0.000 0.248 255 G C -0.047 174.920 174.900 0.112 0.000 0.979 255 G CA -0.028 45.249 45.100 0.296 0.000 0.650 255 G HN 0.571 nan 8.290 nan 0.000 0.529 256 M N -0.261 119.359 119.600 0.033 0.000 2.518 256 M HA 0.610 5.463 4.480 0.621 0.000 0.300 256 M C 0.442 176.750 176.300 0.013 0.000 1.175 256 M CA 0.084 55.332 55.300 -0.086 0.000 0.890 256 M CB 2.449 34.949 32.600 -0.167 0.000 1.710 256 M HN 1.551 nan 8.290 nan 0.000 0.453 257 G N 1.301 110.126 108.800 0.042 0.000 2.719 257 G HA2 -0.063 4.270 3.960 0.621 0.000 0.686 257 G HA3 -0.063 4.270 3.960 0.621 0.000 0.686 257 G C -1.658 173.361 174.900 0.198 0.000 1.201 257 G CA -0.855 44.309 45.100 0.108 0.000 0.768 257 G HN 1.014 nan 8.290 nan 0.000 0.629 258 H N 1.496 120.633 119.070 0.112 0.000 3.094 258 H HA 0.377 5.305 4.556 0.620 0.000 0.346 258 H C 1.183 176.568 175.328 0.095 0.000 1.238 258 H CA -0.789 55.340 56.048 0.135 0.000 1.209 258 H CB 1.330 31.236 29.762 0.239 0.000 1.911 258 H HN 0.444 nan 8.280 nan 0.000 0.540 259 R N 1.656 122.098 120.500 -0.097 0.000 2.096 259 R HA -0.084 4.629 4.340 0.621 0.000 0.235 259 R C 1.838 178.224 176.300 0.144 0.000 1.127 259 R CA 1.889 57.998 56.100 0.015 0.000 0.968 259 R CB -0.383 29.872 30.300 -0.074 0.000 0.861 259 R HN 0.484 nan 8.270 nan 0.000 0.440 260 V N -3.582 116.544 119.914 0.353 0.000 2.908 260 V HA 0.185 4.678 4.120 0.621 0.000 0.240 260 V C 0.427 176.545 176.094 0.041 0.000 1.117 260 V CA -0.128 62.227 62.300 0.092 0.000 1.133 260 V CB -0.518 31.242 31.823 -0.104 0.000 0.857 260 V HN -0.093 nan 8.190 nan 0.000 0.478 261 Y N 2.337 122.721 120.300 0.139 0.000 2.587 261 Y HA 0.520 5.441 4.550 0.618 0.000 0.344 261 Y C 0.811 176.758 175.900 0.079 0.000 1.061 261 Y CA -0.291 57.799 58.100 -0.017 0.000 1.370 261 Y CB 0.809 39.144 38.460 -0.207 0.000 1.163 261 Y HN 0.182 nan 8.280 nan 0.000 0.527 262 K N 2.258 122.788 120.400 0.217 0.000 2.576 262 K HA 0.581 5.274 4.320 0.621 0.000 0.209 262 K C -0.233 176.437 176.600 0.117 0.000 1.049 262 K CA -0.075 56.329 56.287 0.195 0.000 1.140 262 K CB 0.442 33.032 32.500 0.150 0.000 0.871 262 K HN 0.617 nan 8.250 nan 0.000 0.479 263 A N -0.692 122.088 122.820 -0.067 0.000 2.533 263 A HA 0.559 5.252 4.320 0.621 0.000 0.293 263 A C -1.401 175.824 177.584 -0.599 0.000 1.228 263 A CA -0.831 50.796 52.037 -0.683 0.000 0.689 263 A CB 0.211 18.983 19.000 -0.380 0.000 1.303 263 A HN 0.128 nan 8.150 nan 0.000 0.444 264 F N 1.921 121.354 119.950 -0.862 0.000 2.602 264 F HA 0.141 5.039 4.527 0.618 0.000 0.385 264 F C 0.813 176.366 175.800 -0.411 0.000 1.063 264 F CA 0.504 58.291 58.000 -0.355 0.000 1.233 264 F CB 0.359 39.220 39.000 -0.232 0.000 1.067 264 F HN 0.555 nan 8.300 nan 0.000 0.564 265 D N 8.790 128.947 120.400 -0.405 0.000 2.434 265 D HA -0.002 5.011 4.640 0.621 0.000 0.252 265 D C -1.478 174.669 176.300 -0.256 0.000 1.185 265 D CA -1.474 52.131 54.000 -0.657 0.000 0.886 265 D CB 1.351 41.892 40.800 -0.430 0.000 1.148 265 D HN 0.298 nan 8.370 nan 0.000 0.483 266 P HA -0.120 nan 4.420 nan 0.000 0.222 266 P C 0.988 178.228 177.300 -0.100 0.000 1.147 266 P CA 0.857 63.853 63.100 -0.174 0.000 0.790 266 P CB 0.410 31.983 31.700 -0.211 0.000 0.780 267 R N -0.005 120.423 120.500 -0.119 0.000 2.119 267 R HA 0.104 4.816 4.340 0.621 0.000 0.222 267 R C 2.561 178.869 176.300 0.014 0.000 1.088 267 R CA 1.121 57.173 56.100 -0.080 0.000 0.984 267 R CB -0.861 29.356 30.300 -0.138 0.000 0.884 267 R HN 0.119 nan 8.270 nan 0.000 0.447 268 A N 0.970 123.842 122.820 0.086 0.000 1.972 268 A HA -0.068 4.624 4.320 0.621 0.000 0.219 268 A C 2.348 180.201 177.584 0.448 0.000 1.169 268 A CA 1.661 53.884 52.037 0.311 0.000 0.635 268 A CB -1.049 18.064 19.000 0.189 0.000 0.810 268 A HN 0.446 nan 8.150 nan 0.000 0.446 269 G N -0.491 108.528 108.800 0.365 0.000 2.418 269 G HA2 -0.118 4.215 3.960 0.621 0.000 0.217 269 G HA3 -0.118 4.215 3.960 0.621 0.000 0.217 269 G C 1.462 176.346 174.900 -0.026 0.000 1.158 269 G CA 1.369 46.512 45.100 0.072 0.000 0.771 269 G HN 0.351 nan 8.290 nan 0.000 0.545 270 V N 0.725 120.627 119.914 -0.020 0.000 2.379 270 V HA -0.006 4.487 4.120 0.621 0.000 0.245 270 V C 2.818 178.883 176.094 -0.049 0.000 1.044 270 V CA 1.038 63.308 62.300 -0.050 0.000 1.036 270 V CB -0.397 31.395 31.823 -0.051 0.000 0.664 270 V HN 0.304 nan 8.190 nan 0.000 0.453 271 L N 0.140 121.359 121.223 -0.006 0.000 2.201 271 L HA -0.117 4.596 4.340 0.621 0.000 0.212 271 L C 2.731 179.509 176.870 -0.153 0.000 1.105 271 L CA 1.305 56.141 54.840 -0.008 0.000 0.775 271 L CB -0.502 41.623 42.059 0.111 0.000 0.913 271 L HN 0.383 nan 8.230 nan 0.000 0.440 272 E N 1.283 121.285 120.200 -0.330 0.000 2.077 272 E HA -0.227 4.495 4.350 0.621 0.000 0.193 272 E C 1.930 178.337 176.600 -0.321 0.000 0.989 272 E CA 1.444 57.377 56.400 -0.778 0.000 0.800 272 E CB 0.134 29.501 29.700 -0.556 0.000 0.746 272 E HN 0.472 nan 8.360 nan 0.000 0.452 273 K N 0.109 120.391 120.400 -0.196 0.000 2.103 273 K HA -0.014 4.679 4.320 0.621 0.000 0.204 273 K C 2.434 178.942 176.600 -0.153 0.000 1.052 273 K CA 0.874 57.072 56.287 -0.148 0.000 0.945 273 K CB -0.024 32.410 32.500 -0.111 0.000 0.722 273 K HN 0.172 nan 8.250 nan 0.000 0.443 274 L N 0.506 121.652 121.223 -0.128 0.000 2.109 274 L HA -0.073 4.640 4.340 0.621 0.000 0.207 274 L C 2.631 179.432 176.870 -0.115 0.000 1.086 274 L CA 0.822 55.602 54.840 -0.100 0.000 0.760 274 L CB -0.621 41.402 42.059 -0.061 0.000 0.910 274 L HN 0.167 nan 8.230 nan 0.000 0.437 275 A N 0.536 123.288 122.820 -0.112 0.000 1.933 275 A HA -0.258 4.434 4.320 0.621 0.000 0.218 275 A C 2.421 179.838 177.584 -0.279 0.000 1.175 275 A CA 1.910 53.913 52.037 -0.057 0.000 0.628 275 A CB -0.576 18.518 19.000 0.156 0.000 0.814 275 A HN 0.373 nan 8.150 nan 0.000 0.444 276 R N -0.757 119.423 120.500 -0.533 0.000 2.115 276 R HA -0.039 4.674 4.340 0.621 0.000 0.230 276 R C 1.837 177.866 176.300 -0.452 0.000 1.111 276 R CA 0.993 56.532 56.100 -0.935 0.000 0.976 276 R CB -0.259 29.590 30.300 -0.751 0.000 0.870 276 R HN 0.379 nan 8.270 nan 0.000 0.445 277 L N 1.001 122.065 121.223 -0.265 0.000 1.989 277 L HA -0.153 4.559 4.340 0.621 0.000 0.211 277 L C 2.557 179.348 176.870 -0.132 0.000 1.071 277 L CA 1.976 56.719 54.840 -0.161 0.000 0.749 277 L CB -1.135 40.859 42.059 -0.108 0.000 0.890 277 L HN 0.336 nan 8.230 nan 0.000 0.431 278 V N -2.611 117.235 119.914 -0.113 0.000 2.720 278 V HA -0.085 4.408 4.120 0.621 0.000 0.256 278 V C 2.417 178.471 176.094 -0.068 0.000 1.082 278 V CA 1.340 63.600 62.300 -0.067 0.000 1.101 278 V CB -1.227 30.579 31.823 -0.029 0.000 0.693 278 V HN 0.306 nan 8.190 nan 0.000 0.479 279 A N 1.243 123.983 122.820 -0.134 0.000 2.067 279 A HA 0.084 4.777 4.320 0.621 0.000 0.217 279 A C 1.376 178.913 177.584 -0.079 0.000 1.156 279 A CA 0.799 52.773 52.037 -0.104 0.000 0.683 279 A CB -0.355 18.487 19.000 -0.264 0.000 0.808 279 A HN 0.901 nan 8.150 nan 0.000 0.455 285 S N 0.925 116.720 115.700 0.159 0.000 2.528 285 S HA -0.084 4.758 4.470 0.621 0.000 0.219 285 S C 2.406 177.100 174.600 0.156 0.000 0.985 285 S CA 0.762 59.054 58.200 0.153 0.000 0.914 285 S CB 0.388 63.663 63.200 0.124 0.000 0.776 285 S HN 0.689 nan 8.310 nan 0.000 0.526 286 K N 2.477 122.928 120.400 0.085 0.000 1.987 286 K HA -0.183 4.509 4.320 0.621 0.000 0.216 286 K C 1.689 178.307 176.600 0.030 0.000 1.051 286 K CA 1.778 58.080 56.287 0.025 0.000 0.942 286 K CB -1.387 31.081 32.500 -0.054 0.000 0.722 286 K HN 0.429 nan 8.250 nan 0.000 0.444 287 E N -0.668 119.552 120.200 0.033 0.000 2.095 287 E HA -0.284 4.439 4.350 0.621 0.000 0.212 287 E C 1.977 178.613 176.600 0.058 0.000 1.044 287 E CA 2.149 58.567 56.400 0.029 0.000 0.857 287 E CB -0.778 28.969 29.700 0.078 0.000 0.764 287 E HN 0.754 nan 8.360 nan 0.000 0.462 288 Y N 1.827 122.142 120.300 0.025 0.000 2.114 288 Y HA -0.249 4.674 4.550 0.621 0.000 0.284 288 Y C 2.643 178.586 175.900 0.072 0.000 1.143 288 Y CA 2.198 60.339 58.100 0.069 0.000 1.135 288 Y CB -0.128 38.376 38.460 0.073 0.000 0.980 288 Y HN 0.077 nan 8.280 nan 0.000 0.499 289 Q N 0.058 119.876 119.800 0.031 0.000 2.135 289 Q HA -0.204 4.509 4.340 0.621 0.000 0.204 289 Q C 2.318 178.269 176.000 -0.082 0.000 0.981 289 Q CA 2.054 57.828 55.803 -0.049 0.000 0.856 289 Q CB -0.212 28.555 28.738 0.049 0.000 0.902 289 Q HN 0.598 nan 8.270 nan 0.000 0.425 290 I N 0.175 120.702 120.570 -0.072 0.000 2.226 290 I HA -0.279 4.264 4.170 0.621 0.000 0.245 290 I C 2.030 178.082 176.117 -0.109 0.000 1.100 290 I CA 0.689 61.936 61.300 -0.089 0.000 1.374 290 I CB -0.146 37.780 38.000 -0.124 0.000 1.057 290 I HN 0.204 nan 8.210 nan 0.000 0.413 291 L N 0.596 121.711 121.223 -0.180 0.000 2.046 291 L HA -0.186 4.526 4.340 0.621 0.000 0.208 291 L C 2.402 179.285 176.870 0.022 0.000 1.077 291 L CA 1.814 56.502 54.840 -0.253 0.000 0.747 291 L CB -0.805 40.997 42.059 -0.428 0.000 0.896 291 L HN 0.109 nan 8.230 nan 0.000 0.432 292 K N -0.589 119.759 120.400 -0.087 0.000 2.155 292 K HA 0.008 4.700 4.320 0.621 0.000 0.203 292 K C 2.147 178.780 176.600 0.056 0.000 1.052 292 K CA 1.145 57.426 56.287 -0.010 0.000 0.948 292 K CB -0.324 32.055 32.500 -0.203 0.000 0.728 292 K HN 0.336 nan 8.250 nan 0.000 0.448 293 I N 0.571 121.157 120.570 0.026 0.000 2.286 293 I HA -0.221 4.322 4.170 0.621 0.000 0.245 293 I C 2.219 178.393 176.117 0.095 0.000 1.104 293 I CA 0.694 62.025 61.300 0.052 0.000 1.397 293 I CB -0.302 37.718 38.000 0.034 0.000 1.072 293 I HN -0.188 nan 8.210 nan 0.000 0.417 294 V N 0.915 120.906 119.914 0.130 0.000 2.287 294 V HA -0.334 4.159 4.120 0.621 0.000 0.248 294 V C 2.513 178.716 176.094 0.182 0.000 1.053 294 V CA 2.266 64.687 62.300 0.201 0.000 1.027 294 V CB -0.737 31.250 31.823 0.274 0.000 0.646 294 V HN 0.509 nan 8.190 nan 0.000 0.447 295 E N -0.101 120.236 120.200 0.229 0.000 2.114 295 E HA -0.324 4.399 4.350 0.621 0.000 0.199 295 E C 2.257 178.876 176.600 0.031 0.000 1.008 295 E CA 2.091 58.516 56.400 0.042 0.000 0.810 295 E CB -0.086 29.712 29.700 0.163 0.000 0.739 295 E HN 0.751 nan 8.360 nan 0.000 0.456 296 E N -0.235 120.007 120.200 0.070 0.000 2.033 296 E HA -0.203 4.519 4.350 0.621 0.000 0.189 296 E C 2.061 178.678 176.600 0.029 0.000 0.979 296 E CA 1.106 57.536 56.400 0.051 0.000 0.802 296 E CB -0.032 29.703 29.700 0.057 0.000 0.763 296 E HN 0.105 nan 8.360 nan 0.000 0.449 297 E N 0.599 120.825 120.200 0.043 0.000 2.072 297 E HA -0.107 4.615 4.350 0.621 0.000 0.191 297 E C 1.632 178.242 176.600 0.017 0.000 0.985 297 E CA 1.575 57.996 56.400 0.035 0.000 0.801 297 E CB -0.254 29.481 29.700 0.058 0.000 0.750 297 E HN 0.296 nan 8.360 nan 0.000 0.452 298 A N -0.159 122.675 122.820 0.024 0.000 2.016 298 A HA 0.120 4.813 4.320 0.621 0.000 0.217 298 A C 2.343 179.886 177.584 -0.069 0.000 1.162 298 A CA 1.272 53.305 52.037 -0.007 0.000 0.662 298 A CB -0.862 18.153 19.000 0.026 0.000 0.812 298 A HN 0.386 nan 8.150 nan 0.000 0.450 299 G N 0.887 109.637 108.800 -0.084 0.000 2.421 299 G HA2 -0.197 4.136 3.960 0.621 0.000 0.217 299 G HA3 -0.197 4.136 3.960 0.621 0.000 0.217 299 G C 1.563 176.385 174.900 -0.131 0.000 1.143 299 G CA 0.960 45.969 45.100 -0.152 0.000 0.784 299 G HN 0.728 nan 8.290 nan 0.000 0.541 300 K N 0.283 120.644 120.400 -0.065 0.000 2.281 300 K HA 0.009 4.702 4.320 0.621 0.000 0.203 300 K C 1.806 178.371 176.600 -0.057 0.000 1.046 300 K CA 1.426 57.685 56.287 -0.046 0.000 0.938 300 K CB -0.203 32.285 32.500 -0.018 0.000 0.737 300 K HN 0.250 nan 8.250 nan 0.000 0.458 301 V N 0.926 120.798 119.914 -0.069 0.000 2.922 301 V HA -0.004 4.489 4.120 0.621 0.000 0.242 301 V C 2.044 178.084 176.094 -0.091 0.000 1.094 301 V CA 0.521 62.782 62.300 -0.064 0.000 1.106 301 V CB -0.090 31.702 31.823 -0.051 0.000 0.799 301 V HN 0.213 nan 8.190 nan 0.000 0.474 302 L N -0.122 121.021 121.223 -0.134 0.000 2.253 302 L HA 0.085 4.798 4.340 0.621 0.000 0.205 302 L C 2.341 179.048 176.870 -0.271 0.000 1.078 302 L CA 0.526 55.268 54.840 -0.164 0.000 0.805 302 L CB -0.558 41.404 42.059 -0.161 0.000 0.963 302 L HN 0.290 nan 8.230 nan 0.000 0.459 303 N N 0.876 119.318 118.700 -0.431 0.000 2.061 303 N HA -0.154 4.958 4.740 0.621 0.000 0.193 303 N C -0.844 174.484 175.510 -0.302 0.000 1.030 303 N CA 1.682 54.256 53.050 -0.793 0.000 0.856 303 N CB -1.599 36.463 38.487 -0.708 0.000 1.023 303 N HN 0.300 nan 8.380 nan 0.000 0.424 304 P HA -0.091 nan 4.420 nan 0.000 0.220 304 P C 0.636 177.938 177.300 0.004 0.000 1.148 304 P CA 1.257 64.345 63.100 -0.019 0.000 0.803 304 P CB -0.026 31.662 31.700 -0.020 0.000 0.782 305 R N -0.776 119.707 120.500 -0.028 0.000 2.320 305 R HA 0.250 4.963 4.340 0.621 0.000 0.211 305 R C 1.267 177.595 176.300 0.046 0.000 0.931 305 R CA 0.556 56.659 56.100 0.004 0.000 1.071 305 R CB -0.470 29.820 30.300 -0.016 0.000 1.025 305 R HN 0.187 nan 8.270 nan 0.000 0.495 306 G N 2.018 110.873 108.800 0.092 0.000 2.136 306 G HA2 -0.276 4.057 3.960 0.621 0.000 0.242 306 G HA3 -0.276 4.057 3.960 0.621 0.000 0.242 306 G C 0.067 175.131 174.900 0.274 0.000 0.989 306 G CA 0.203 45.451 45.100 0.248 0.000 0.682 306 G HN 0.458 nan 8.290 nan 0.000 0.522 307 I N -0.413 120.196 120.570 0.064 0.000 2.362 307 I HA 0.797 5.339 4.170 0.621 0.000 0.289 307 I C -0.561 175.465 176.117 -0.152 0.000 0.994 307 I CA -1.343 59.987 61.300 0.051 0.000 1.158 307 I CB 0.712 38.705 38.000 -0.012 0.000 1.315 307 I HN -0.003 nan 8.210 nan 0.000 0.451 308 Y N 6.605 126.837 120.300 -0.113 0.000 2.634 308 Y HA 0.608 5.530 4.550 0.621 0.000 0.340 308 Y C -2.379 173.252 175.900 -0.448 0.000 1.058 308 Y CA -2.697 55.246 58.100 -0.263 0.000 1.081 308 Y CB 1.157 39.474 38.460 -0.238 0.000 1.295 308 Y HN 0.441 nan 8.280 nan 0.000 0.487 309 P HA 0.014 nan 4.420 nan 0.000 0.266 309 P C -1.077 175.913 177.300 -0.517 0.000 1.195 309 P CA 0.169 62.792 63.100 -0.795 0.000 0.768 309 P CB 0.699 31.664 31.700 -1.225 0.000 0.838 310 N N 0.818 119.401 118.700 -0.194 0.000 2.563 310 N HA 0.151 5.263 4.740 0.621 0.000 0.288 310 N C 0.944 176.488 175.510 0.057 0.000 1.246 310 N CA -0.999 52.040 53.050 -0.018 0.000 0.946 310 N CB -0.273 38.333 38.487 0.198 0.000 1.213 310 N HN 0.060 nan 8.380 nan 0.000 0.578 311 V N -0.372 119.591 119.914 0.083 0.000 2.546 311 V HA -0.223 4.270 4.120 0.621 0.000 0.254 311 V C 0.590 176.786 176.094 0.170 0.000 1.076 311 V CA 2.084 64.431 62.300 0.079 0.000 1.087 311 V CB -0.783 31.007 31.823 -0.055 0.000 0.674 311 V HN 0.596 nan 8.190 nan 0.000 0.470 312 D N -1.092 119.431 120.400 0.204 0.000 2.347 312 D HA -0.067 4.946 4.640 0.621 0.000 0.215 312 D C 1.672 178.060 176.300 0.146 0.000 0.976 312 D CA 0.655 54.778 54.000 0.205 0.000 0.884 312 D CB -0.009 40.928 40.800 0.228 0.000 0.915 312 D HN 0.573 nan 8.370 nan 0.000 0.526 313 F N 0.174 120.082 119.950 -0.069 0.000 2.146 313 F HA -0.204 4.695 4.527 0.619 0.000 0.298 313 F C 1.471 177.075 175.800 -0.326 0.000 1.096 313 F CA 1.380 59.225 58.000 -0.259 0.000 1.275 313 F CB -0.024 38.702 39.000 -0.457 0.000 1.008 313 F HN -0.073 nan 8.300 nan 0.000 0.480 314 Y N -1.068 119.282 120.300 0.083 0.000 2.462 314 Y HA 0.083 5.005 4.550 0.620 0.000 0.253 314 Y C 2.609 178.435 175.900 -0.122 0.000 1.095 314 Y CA 0.494 58.587 58.100 -0.011 0.000 1.283 314 Y CB -0.751 37.776 38.460 0.112 0.000 1.138 314 Y HN 0.039 nan 8.280 nan 0.000 0.522 315 S N -0.725 114.945 115.700 -0.049 0.000 2.382 315 S HA -0.137 4.706 4.470 0.621 0.000 0.228 315 S C 2.409 176.598 174.600 -0.685 0.000 1.027 315 S CA 1.176 59.128 58.200 -0.414 0.000 0.991 315 S CB -1.171 61.806 63.200 -0.373 0.000 0.823 315 S HN 0.419 nan 8.310 nan 0.000 0.469 316 G N 1.824 110.371 108.800 -0.421 0.000 2.476 316 G HA2 -0.184 4.149 3.960 0.621 0.000 0.218 316 G HA3 -0.184 4.149 3.960 0.621 0.000 0.218 316 G C 1.451 176.269 174.900 -0.138 0.000 1.164 316 G CA 1.194 46.054 45.100 -0.399 0.000 0.768 316 G HN 0.487 nan 8.290 nan 0.000 0.560 317 V N 0.467 120.348 119.914 -0.055 0.000 2.392 317 V HA -0.194 4.298 4.120 0.621 0.000 0.249 317 V C 3.030 179.130 176.094 0.009 0.000 1.059 317 V CA 1.626 63.947 62.300 0.036 0.000 1.051 317 V CB -0.434 31.442 31.823 0.088 0.000 0.658 317 V HN 0.271 nan 8.190 nan 0.000 0.455 318 V N -1.259 118.586 119.914 -0.115 0.000 2.307 318 V HA -0.223 4.270 4.120 0.621 0.000 0.245 318 V C 2.254 178.357 176.094 0.015 0.000 1.045 318 V CA 1.871 64.106 62.300 -0.107 0.000 1.024 318 V CB -0.761 30.917 31.823 -0.242 0.000 0.651 318 V HN 0.479 nan 8.190 nan 0.000 0.449 319 Y N 1.522 121.771 120.300 -0.085 0.000 2.200 319 Y HA -0.164 4.754 4.550 0.614 0.000 0.290 319 Y C 2.968 179.040 175.900 0.287 0.000 1.137 319 Y CA 1.076 59.174 58.100 -0.002 0.000 1.163 319 Y CB -1.345 36.874 38.460 -0.402 0.000 0.988 319 Y HN 0.431 nan 8.280 nan 0.000 0.518 320 S N -0.575 115.397 115.700 0.452 0.000 2.383 320 S HA -0.211 4.631 4.470 0.621 0.000 0.227 320 S C 1.912 176.651 174.600 0.232 0.000 1.026 320 S CA 1.258 59.705 58.200 0.411 0.000 0.981 320 S CB -0.622 62.807 63.200 0.381 0.000 0.818 320 S HN 0.565 nan 8.310 nan 0.000 0.472 321 D N 1.580 122.088 120.400 0.180 0.000 2.182 321 D HA -0.085 4.927 4.640 0.621 0.000 0.201 321 D C 1.626 177.985 176.300 0.097 0.000 0.986 321 D CA 0.951 55.012 54.000 0.102 0.000 0.847 321 D CB -0.096 40.747 40.800 0.071 0.000 0.942 321 D HN 0.451 nan 8.370 nan 0.000 0.467 322 L N -0.602 120.737 121.223 0.194 0.000 2.599 322 L HA 0.145 4.857 4.340 0.621 0.000 0.230 322 L C 1.643 178.518 176.870 0.009 0.000 1.141 322 L CA 0.608 55.565 54.840 0.196 0.000 0.877 322 L CB 0.230 42.535 42.059 0.411 0.000 1.009 322 L HN 0.247 nan 8.230 nan 0.000 0.447 323 G N -0.730 108.061 108.800 -0.016 0.000 2.163 323 G HA2 -0.246 4.086 3.960 0.621 0.000 0.213 323 G HA3 -0.246 4.086 3.960 0.621 0.000 0.213 323 G C -0.040 174.631 174.900 -0.382 0.000 0.991 323 G CA -0.687 44.259 45.100 -0.257 0.000 0.653 323 G HN 0.138 nan 8.290 nan 0.000 0.518 324 F N 2.733 122.723 119.950 0.067 0.000 2.410 324 F HA 0.606 5.507 4.527 0.624 0.000 0.349 324 F C 1.264 177.194 175.800 0.216 0.000 1.117 324 F CA -0.169 57.897 58.000 0.111 0.000 1.104 324 F CB 1.601 40.718 39.000 0.195 0.000 1.122 324 F HN 0.232 nan 8.300 nan 0.000 0.483 325 S N 3.336 119.179 115.700 0.239 0.000 2.608 325 S HA 0.243 5.086 4.470 0.621 0.000 0.261 325 S C 1.250 175.723 174.600 -0.212 0.000 1.314 325 S CA -0.821 57.417 58.200 0.064 0.000 0.992 325 S CB 0.638 63.872 63.200 0.057 0.000 0.935 325 S HN 0.680 nan 8.310 nan 0.000 0.564 326 L N 0.714 121.598 121.223 -0.566 0.000 2.081 326 L HA -0.180 4.532 4.340 0.621 0.000 0.212 326 L C 2.758 179.204 176.870 -0.706 0.000 1.080 326 L CA 2.179 56.305 54.840 -1.190 0.000 0.754 326 L CB -1.106 40.579 42.059 -0.624 0.000 0.893 326 L HN 0.942 nan 8.230 nan 0.000 0.433 327 E N -0.489 119.494 120.200 -0.361 0.000 2.478 327 E HA -0.171 4.552 4.350 0.621 0.000 0.198 327 E C 1.565 177.912 176.600 -0.421 0.000 1.046 327 E CA 0.845 57.015 56.400 -0.382 0.000 0.870 327 E CB -0.164 29.253 29.700 -0.473 0.000 0.818 327 E HN 0.418 nan 8.360 nan 0.000 0.527 328 F N -0.236 119.679 119.950 -0.059 0.000 2.727 328 F HA 0.309 5.207 4.527 0.618 0.000 0.302 328 F C 1.271 177.175 175.800 0.174 0.000 1.097 328 F CA -0.143 57.903 58.000 0.077 0.000 1.330 328 F CB 0.055 39.167 39.000 0.187 0.000 1.084 328 F HN -0.014 nan 8.300 nan 0.000 0.578 329 F N -0.088 119.914 119.950 0.088 0.000 2.069 329 F HA -0.278 4.623 4.527 0.624 0.000 0.298 329 F C 2.377 178.195 175.800 0.030 0.000 1.113 329 F CA 1.316 59.344 58.000 0.046 0.000 1.214 329 F CB -0.752 38.360 39.000 0.188 0.000 0.978 329 F HN -0.148 nan 8.300 nan 0.000 0.474 330 T N 0.075 114.789 114.554 0.266 0.000 2.821 330 T HA -0.091 4.632 4.350 0.621 0.000 0.267 330 T C -0.924 173.871 174.700 0.159 0.000 1.046 330 T CA 1.091 63.294 62.100 0.172 0.000 1.139 330 T CB -1.217 67.713 68.868 0.104 0.000 0.871 330 T HN 0.102 nan 8.240 nan 0.000 0.454 331 P HA 0.012 nan 4.420 nan 0.000 0.215 331 P C 1.465 178.815 177.300 0.084 0.000 1.157 331 P CA 0.907 64.095 63.100 0.147 0.000 0.868 331 P CB -0.171 31.642 31.700 0.189 0.000 0.788 332 I N -2.279 118.269 120.570 -0.036 0.000 2.264 332 I HA -0.271 4.272 4.170 0.621 0.000 0.248 332 I C 2.212 178.168 176.117 -0.268 0.000 1.111 332 I CA 1.301 62.414 61.300 -0.312 0.000 1.382 332 I CB -0.598 36.929 38.000 -0.788 0.000 1.060 332 I HN -0.117 nan 8.210 nan 0.000 0.418 333 F N 1.780 121.566 119.950 -0.272 0.000 2.095 333 F HA -0.262 4.644 4.527 0.632 0.000 0.298 333 F C 2.486 178.192 175.800 -0.157 0.000 1.104 333 F CA 1.457 59.342 58.000 -0.192 0.000 1.232 333 F CB -0.493 38.465 39.000 -0.070 0.000 0.987 333 F HN 0.020 nan 8.300 nan 0.000 0.475 334 A N -0.514 122.466 122.820 0.266 0.000 1.933 334 A HA -0.117 4.575 4.320 0.621 0.000 0.218 334 A C 2.318 179.978 177.584 0.127 0.000 1.175 334 A CA 1.668 53.829 52.037 0.207 0.000 0.628 334 A CB -1.364 17.916 19.000 0.466 0.000 0.814 334 A HN 0.241 nan 8.150 nan 0.000 0.444 335 V N -0.552 119.388 119.914 0.043 0.000 2.568 335 V HA -0.254 4.239 4.120 0.621 0.000 0.253 335 V C 2.787 178.735 176.094 -0.244 0.000 1.072 335 V CA 2.000 64.234 62.300 -0.110 0.000 1.084 335 V CB -0.827 30.652 31.823 -0.572 0.000 0.676 335 V HN 0.649 nan 8.190 nan 0.000 0.469 336 A N -0.257 122.399 122.820 -0.274 0.000 1.942 336 A HA 0.025 4.718 4.320 0.621 0.000 0.209 336 A C 2.216 179.757 177.584 -0.072 0.000 1.214 336 A CA 0.802 52.723 52.037 -0.193 0.000 0.686 336 A CB -0.337 18.545 19.000 -0.197 0.000 0.871 336 A HN 0.381 nan 8.150 nan 0.000 0.460 337 R N 0.103 120.424 120.500 -0.298 0.000 2.189 337 R HA -0.001 4.712 4.340 0.621 0.000 0.223 337 R C 1.509 177.261 176.300 -0.914 0.000 1.092 337 R CA 1.078 56.839 56.100 -0.564 0.000 0.989 337 R CB -0.977 28.956 30.300 -0.612 0.000 0.876 337 R HN 0.440 nan 8.270 nan 0.000 0.457 338 I N 0.227 120.334 120.570 -0.773 0.000 2.335 338 I HA -0.241 4.301 4.170 0.621 0.000 0.251 338 I C 1.541 177.509 176.117 -0.248 0.000 1.129 338 I CA 1.469 62.440 61.300 -0.548 0.000 1.402 338 I CB -0.436 37.047 38.000 -0.861 0.000 1.069 338 I HN 0.105 nan 8.210 nan 0.000 0.424 339 S N 0.464 116.059 115.700 -0.175 0.000 2.356 339 S HA -0.116 4.727 4.470 0.621 0.000 0.223 339 S C 2.020 176.544 174.600 -0.126 0.000 1.032 339 S CA 1.315 59.427 58.200 -0.148 0.000 1.005 339 S CB -1.040 62.037 63.200 -0.205 0.000 0.867 339 S HN 0.698 nan 8.310 nan 0.000 0.449 340 G N 0.412 109.123 108.800 -0.148 0.000 2.403 340 G HA2 -0.158 4.175 3.960 0.621 0.000 0.216 340 G HA3 -0.158 4.175 3.960 0.621 0.000 0.216 340 G C 1.070 176.065 174.900 0.157 0.000 1.154 340 G CA 0.486 45.550 45.100 -0.059 0.000 0.784 340 G HN 0.417 nan 8.290 nan 0.000 0.538 341 W N 0.828 122.149 121.300 0.035 0.000 2.333 341 W HA -0.068 4.977 4.660 0.642 0.000 0.316 341 W C 2.610 179.109 176.519 -0.032 0.000 1.215 341 W CA 0.720 58.075 57.345 0.017 0.000 1.278 341 W CB -1.319 28.125 29.460 -0.026 0.000 1.154 341 W HN 0.059 nan 8.180 nan 0.000 0.486 342 V N 0.755 120.758 119.914 0.147 0.000 2.295 342 V HA -0.227 4.265 4.120 0.621 0.000 0.246 342 V C 2.572 178.654 176.094 -0.019 0.000 1.049 342 V CA 2.307 64.608 62.300 0.002 0.000 1.024 342 V CB -1.627 30.156 31.823 -0.066 0.000 0.648 342 V HN 0.267 nan 8.190 nan 0.000 0.447 343 G N -1.330 107.456 108.800 -0.022 0.000 2.440 343 G HA2 -0.283 4.050 3.960 0.621 0.000 0.218 343 G HA3 -0.283 4.050 3.960 0.621 0.000 0.218 343 G C 1.470 176.331 174.900 -0.064 0.000 1.154 343 G CA 0.932 45.997 45.100 -0.059 0.000 0.767 343 G HN 0.563 nan 8.290 nan 0.000 0.552 344 H N 0.160 119.237 119.070 0.012 0.000 2.389 344 H HA 0.088 5.015 4.556 0.619 0.000 0.299 344 H C 2.724 178.108 175.328 0.094 0.000 1.081 344 H CA 0.994 57.073 56.048 0.051 0.000 1.345 344 H CB 0.059 29.830 29.762 0.014 0.000 1.393 344 H HN 0.329 nan 8.280 nan 0.000 0.520 345 I N 0.526 121.140 120.570 0.074 0.000 2.252 345 I HA -0.255 4.287 4.170 0.621 0.000 0.245 345 I C 2.365 178.371 176.117 -0.185 0.000 1.102 345 I CA 0.718 61.890 61.300 -0.213 0.000 1.385 345 I CB -0.150 37.536 38.000 -0.523 0.000 1.064 345 I HN 0.127 nan 8.210 nan 0.000 0.414 346 L N 0.321 121.491 121.223 -0.088 0.000 2.046 346 L HA -0.237 4.475 4.340 0.621 0.000 0.208 346 L C 2.612 179.516 176.870 0.058 0.000 1.077 346 L CA 1.541 56.366 54.840 -0.024 0.000 0.747 346 L CB -0.535 41.507 42.059 -0.028 0.000 0.896 346 L HN 0.310 nan 8.230 nan 0.000 0.432 347 E N -0.544 119.712 120.200 0.093 0.000 2.046 347 E HA -0.270 4.452 4.350 0.621 0.000 0.190 347 E C 2.260 178.986 176.600 0.211 0.000 0.982 347 E CA 1.070 57.549 56.400 0.132 0.000 0.800 347 E CB -0.187 29.580 29.700 0.112 0.000 0.756 347 E HN 0.383 nan 8.360 nan 0.000 0.449 348 Y N 1.849 122.271 120.300 0.203 0.000 2.128 348 Y HA -0.301 4.621 4.550 0.620 0.000 0.284 348 Y C 2.439 178.502 175.900 0.272 0.000 1.154 348 Y CA 2.440 60.705 58.100 0.275 0.000 1.149 348 Y CB -0.433 38.264 38.460 0.396 0.000 0.976 348 Y HN 0.153 nan 8.280 nan 0.000 0.505 349 Q N 0.042 120.054 119.800 0.354 0.000 2.061 349 Q HA -0.282 4.431 4.340 0.621 0.000 0.204 349 Q C 2.345 178.389 176.000 0.073 0.000 0.984 349 Q CA 2.126 58.095 55.803 0.277 0.000 0.846 349 Q CB -0.363 28.603 28.738 0.381 0.000 0.902 349 Q HN 0.700 nan 8.270 nan 0.000 0.421 350 E N -0.176 120.064 120.200 0.067 0.000 2.047 350 E HA -0.169 4.553 4.350 0.621 0.000 0.191 350 E C 1.915 178.507 176.600 -0.013 0.000 0.987 350 E CA 1.222 57.637 56.400 0.025 0.000 0.799 350 E CB 0.018 29.737 29.700 0.031 0.000 0.752 350 E HN 0.471 nan 8.360 nan 0.000 0.449 351 L N -0.486 120.721 121.223 -0.027 0.000 2.463 351 L HA 0.117 4.829 4.340 0.621 0.000 0.219 351 L C 1.833 178.629 176.870 -0.123 0.000 1.088 351 L CA 0.247 55.058 54.840 -0.047 0.000 0.849 351 L CB 0.211 42.270 42.059 0.000 0.000 1.012 351 L HN 0.163 nan 8.230 nan 0.000 0.468 352 D N -0.950 119.287 120.400 -0.271 0.000 2.845 352 D HA -0.037 4.975 4.640 0.621 0.000 0.155 352 D C 0.394 176.409 176.300 -0.476 0.000 1.490 352 D CA 0.311 54.079 54.000 -0.387 0.000 1.548 352 D CB 0.341 40.840 40.800 -0.503 0.000 1.523 352 D HN -0.016 nan 8.370 nan 0.000 0.233 353 N N 0.487 118.600 118.700 -0.977 0.000 2.776 353 N HA -0.204 4.908 4.740 0.621 0.000 0.250 353 N C -0.735 174.677 175.510 -0.164 0.000 1.112 353 N CA 0.732 53.501 53.050 -0.468 0.000 0.733 353 N CB -1.092 37.286 38.487 -0.182 0.000 1.097 353 N HN 0.255 nan 8.380 nan 0.000 0.558 354 R N 0.301 120.761 120.500 -0.067 0.000 2.428 354 R HA 0.479 5.191 4.340 0.621 0.000 0.294 354 R C -0.119 176.305 176.300 0.207 0.000 1.000 354 R CA -0.813 55.341 56.100 0.090 0.000 0.960 354 R CB 0.522 30.877 30.300 0.091 0.000 1.076 354 R HN 0.223 nan 8.270 nan 0.000 0.475 355 L N 4.956 126.236 121.223 0.095 0.000 2.601 355 L HA 0.036 4.748 4.340 0.621 0.000 0.277 355 L C -0.883 176.036 176.870 0.081 0.000 1.219 355 L CA 0.879 55.756 54.840 0.062 0.000 0.915 355 L CB 0.262 42.329 42.059 0.015 0.000 1.160 355 L HN 0.538 nan 8.230 nan 0.000 0.494 356 L N 6.918 128.162 121.223 0.036 0.000 2.283 356 L HA 0.402 5.114 4.340 0.621 0.000 0.287 356 L C 0.268 177.120 176.870 -0.030 0.000 1.073 356 L CA -0.250 54.586 54.840 -0.007 0.000 0.822 356 L CB 0.150 42.122 42.059 -0.145 0.000 1.186 356 L HN 0.608 nan 8.230 nan 0.000 0.436 357 R N 5.535 126.034 120.500 -0.001 0.000 2.797 357 R HA 0.383 5.096 4.340 0.621 0.000 0.274 357 R C -2.335 173.969 176.300 0.006 0.000 1.652 357 R CA -1.012 55.084 56.100 -0.006 0.000 1.175 357 R CB 1.063 31.361 30.300 -0.003 0.000 1.283 357 R HN 0.491 nan 8.270 nan 0.000 0.513 358 P HA 0.651 nan 4.420 nan 0.000 0.317 358 P C -0.184 177.123 177.300 0.011 0.000 1.307 358 P CA -0.405 62.703 63.100 0.013 0.000 0.749 358 P CB 1.123 32.831 31.700 0.015 0.000 1.377 359 G N -2.097 106.713 108.800 0.016 0.000 2.818 359 G HA2 0.641 4.973 3.960 0.621 0.000 0.286 359 G HA3 0.641 4.973 3.960 0.621 0.000 0.286 359 G C -1.818 173.099 174.900 0.027 0.000 1.364 359 G CA -0.458 44.654 45.100 0.020 0.000 0.938 359 G HN 0.689 nan 8.290 nan 0.000 0.490 360 A N -0.215 122.631 122.820 0.042 0.000 2.413 360 A HA 0.776 5.469 4.320 0.621 0.000 0.307 360 A C -0.206 177.421 177.584 0.072 0.000 1.087 360 A CA -0.745 51.322 52.037 0.050 0.000 0.750 360 A CB 1.607 20.641 19.000 0.056 0.000 1.296 360 A HN 0.720 nan 8.150 nan 0.000 0.423 361 K N 1.064 121.498 120.400 0.057 0.000 2.416 361 K HA 0.161 4.854 4.320 0.621 0.000 0.283 361 K C -1.129 175.530 176.600 0.097 0.000 1.037 361 K CA 0.187 56.514 56.287 0.067 0.000 0.995 361 K CB 0.077 32.596 32.500 0.032 0.000 0.938 361 K HN 0.641 nan 8.250 nan 0.000 0.475 362 Y N 5.028 125.328 120.300 -0.001 0.000 2.404 362 Y HA 0.226 5.148 4.550 0.621 0.000 0.344 362 Y C 0.396 176.295 175.900 -0.000 0.000 0.995 362 Y CA -0.395 57.705 58.100 -0.001 0.000 1.201 362 Y CB 0.852 39.312 38.460 0.000 0.000 1.151 362 Y HN 0.422 nan 8.280 nan 0.000 0.517 363 V N 3.699 123.307 119.914 -0.510 0.000 3.006 363 V HA 0.596 5.089 4.120 0.621 0.000 0.357 363 V C 0.679 176.439 176.094 -0.557 0.000 1.377 363 V CA 0.344 62.411 62.300 -0.389 0.000 1.198 363 V CB -0.375 31.329 31.823 -0.197 0.000 1.216 363 V HN 0.839 nan 8.190 nan 0.000 0.520 364 G N 0.198 108.265 108.800 -1.221 0.000 2.606 364 G HA2 0.600 4.933 3.960 0.621 0.000 0.262 364 G HA3 0.600 4.933 3.960 0.621 0.000 0.262 364 G C -0.576 174.163 174.900 -0.268 0.000 1.394 364 G CA -0.520 44.121 45.100 -0.765 0.000 1.044 364 G HN 0.313 nan 8.290 nan 0.000 0.553 365 E N -0.777 119.444 120.200 0.035 0.000 2.227 365 E HA 0.555 5.278 4.350 0.621 0.000 0.268 365 E C -0.672 176.079 176.600 0.251 0.000 0.990 365 E CA -0.405 56.070 56.400 0.126 0.000 0.856 365 E CB 2.223 31.964 29.700 0.068 0.000 1.159 365 E HN 0.185 nan 8.360 nan 0.000 0.401 366 L N 0.915 122.234 121.223 0.160 0.000 2.354 366 L HA 0.273 4.986 4.340 0.621 0.000 0.264 366 L C -0.375 176.534 176.870 0.064 0.000 1.008 366 L CA -0.710 54.197 54.840 0.111 0.000 0.819 366 L CB 1.388 43.501 42.059 0.089 0.000 1.339 366 L HN 0.473 nan 8.230 nan 0.000 0.420 367 D N 0.964 121.391 120.400 0.044 0.000 2.689 367 D HA -0.131 4.881 4.640 0.621 0.000 0.237 367 D C -0.391 175.934 176.300 0.041 0.000 1.148 367 D CA 0.429 54.450 54.000 0.035 0.000 0.656 367 D CB -1.083 39.734 40.800 0.027 0.000 1.050 367 D HN 0.060 nan 8.370 nan 0.000 0.426 368 V N 1.831 121.775 119.914 0.050 0.000 2.508 368 V HA 0.196 4.688 4.120 0.621 0.000 0.281 368 V C -0.665 175.460 176.094 0.052 0.000 1.041 368 V CA -0.938 61.389 62.300 0.045 0.000 1.016 368 V CB 0.806 32.658 31.823 0.048 0.000 0.984 368 V HN 0.143 nan 8.190 nan 0.000 0.478 369 P HA 0.105 nan 4.420 nan 0.000 0.275 369 P C -0.987 176.353 177.300 0.067 0.000 1.228 369 P CA -0.431 62.702 63.100 0.055 0.000 0.786 369 P CB 0.560 32.278 31.700 0.029 0.000 0.927 370 Y N 3.012 123.315 120.300 0.005 0.000 2.616 370 Y HA 0.188 5.111 4.550 0.621 0.000 0.350 370 Y C -0.081 175.821 175.900 0.003 0.000 1.119 370 Y CA -0.308 57.794 58.100 0.004 0.000 1.467 370 Y CB -0.256 38.206 38.460 0.003 0.000 1.287 370 Y HN 0.046 nan 8.280 nan 0.000 0.504 371 V N 8.943 128.644 119.914 -0.355 0.000 2.637 371 V HA 0.113 4.606 4.120 0.621 0.000 0.296 371 V C -1.815 174.046 176.094 -0.389 0.000 1.046 371 V CA -1.624 60.519 62.300 -0.262 0.000 1.066 371 V CB 0.394 32.105 31.823 -0.188 0.000 0.968 371 V HN 0.688 nan 8.190 nan 0.000 0.483 372 P HA 0.015 nan 4.420 nan 0.000 0.267 372 P C 0.671 177.903 177.300 -0.112 0.000 1.200 372 P CA -0.251 62.800 63.100 -0.081 0.000 0.772 372 P CB 0.525 32.224 31.700 -0.002 0.000 0.855 373 L N 4.391 125.575 121.223 -0.064 0.000 2.043 373 L HA -0.257 4.455 4.340 0.621 0.000 0.212 373 L C 2.455 179.303 176.870 -0.036 0.000 1.075 373 L CA 2.789 57.599 54.840 -0.050 0.000 0.752 373 L CB -1.712 40.347 42.059 0.001 0.000 0.891 373 L HN 0.503 nan 8.230 nan 0.000 0.432 374 E N -0.775 119.414 120.200 -0.018 0.000 2.265 374 E HA 0.018 4.741 4.350 0.621 0.000 0.196 374 E C 1.945 178.532 176.600 -0.021 0.000 0.996 374 E CA 1.206 57.598 56.400 -0.013 0.000 0.832 374 E CB -0.880 28.819 29.700 -0.003 0.000 0.756 374 E HN 0.726 nan 8.360 nan 0.000 0.491 375 A N -0.268 122.532 122.820 -0.034 0.000 2.390 375 A HA 0.351 5.043 4.320 0.621 0.000 0.232 375 A C 1.396 178.953 177.584 -0.045 0.000 1.233 375 A CA -0.206 51.810 52.037 -0.035 0.000 0.907 375 A CB 0.245 19.225 19.000 -0.034 0.000 0.967 375 A HN 0.355 nan 8.150 nan 0.000 0.512 376 R N 0.000 120.466 120.500 -0.056 0.000 2.786 376 R HA 0.000 4.713 4.340 0.621 0.000 0.208 376 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 376 R CB 0.000 30.253 30.300 -0.077 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535