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 1ewd_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIMVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTSSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.260 177.300 -0.066 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.737 31.700 0.062 0.000 0.726 2 H N -0.761 118.290 119.070 -0.032 0.000 2.747 2 H HA 0.566 5.134 4.556 0.019 0.000 0.371 2 H C -0.738 174.432 175.328 -0.262 0.000 1.161 2 H CA -0.679 55.287 56.048 -0.137 0.000 1.167 2 H CB 2.662 32.336 29.762 -0.148 0.000 1.732 2 H HN 0.311 nan 8.280 nan 0.000 0.544 3 S N 1.033 116.587 115.700 -0.243 0.000 2.586 3 S HA 0.192 4.673 4.470 0.019 0.000 0.274 3 S C -0.605 173.666 174.600 -0.549 0.000 1.281 3 S CA -0.426 57.590 58.200 -0.306 0.000 1.035 3 S CB 0.197 63.282 63.200 -0.192 0.000 0.962 3 S HN 0.581 nan 8.310 nan 0.000 0.512 4 H N 3.097 122.104 119.070 -0.104 0.000 2.699 4 H HA 0.240 4.808 4.556 0.019 0.000 0.256 4 H C -2.541 172.736 175.328 -0.084 0.000 1.376 4 H CA -1.310 54.695 56.048 -0.071 0.000 1.549 4 H CB 0.171 29.898 29.762 -0.058 0.000 1.686 4 H HN 0.500 nan 8.280 nan 0.000 0.550 5 P HA -0.120 nan 4.420 nan 0.000 0.241 5 P C 0.971 178.267 177.300 -0.007 0.000 1.093 5 P CA 0.425 63.510 63.100 -0.025 0.000 0.843 5 P CB 0.301 31.983 31.700 -0.029 0.000 0.760 6 A N 4.107 126.922 122.820 -0.008 0.000 1.898 6 A HA -0.015 4.317 4.320 0.019 0.000 0.216 6 A C 0.838 178.414 177.584 -0.014 0.000 1.181 6 A CA 1.145 53.191 52.037 0.016 0.000 0.620 6 A CB -0.201 18.833 19.000 0.058 0.000 0.819 6 A HN 0.489 nan 8.150 nan 0.000 0.442 7 L N -0.662 120.529 121.223 -0.053 0.000 2.354 7 L HA 0.444 4.796 4.340 0.019 0.000 0.264 7 L C -0.002 176.801 176.870 -0.111 0.000 1.008 7 L CA -0.818 53.966 54.840 -0.094 0.000 0.819 7 L CB 2.386 44.345 42.059 -0.167 0.000 1.339 7 L HN 0.249 nan 8.230 nan 0.000 0.420 8 T N -2.707 111.787 114.554 -0.100 0.000 2.943 8 T HA 0.363 4.724 4.350 0.019 0.000 0.284 8 T C -2.166 172.466 174.700 -0.114 0.000 1.015 8 T CA -1.995 60.053 62.100 -0.087 0.000 1.042 8 T CB 1.735 70.570 68.868 -0.055 0.000 1.055 8 T HN 0.272 nan 8.240 nan 0.000 0.500 9 P HA -0.162 nan 4.420 nan 0.000 0.218 9 P C 1.083 178.339 177.300 -0.073 0.000 1.152 9 P CA 1.265 64.314 63.100 -0.085 0.000 0.857 9 P CB 0.062 31.731 31.700 -0.052 0.000 0.787 10 E N -0.954 119.213 120.200 -0.056 0.000 2.107 10 E HA -0.152 4.210 4.350 0.019 0.000 0.191 10 E C 2.143 178.718 176.600 -0.042 0.000 0.982 10 E CA 1.024 57.401 56.400 -0.038 0.000 0.809 10 E CB -0.680 29.004 29.700 -0.027 0.000 0.756 10 E HN 0.399 nan 8.360 nan 0.000 0.459 11 Q N 0.550 120.311 119.800 -0.065 0.000 2.079 11 Q HA -0.074 4.278 4.340 0.019 0.000 0.200 11 Q C 1.985 177.929 176.000 -0.094 0.000 0.974 11 Q CA 1.100 56.864 55.803 -0.066 0.000 0.840 11 Q CB -0.081 28.612 28.738 -0.075 0.000 0.898 11 Q HN 0.162 nan 8.270 nan 0.000 0.430 12 K N 0.575 120.848 120.400 -0.212 0.000 2.097 12 K HA -0.141 4.191 4.320 0.019 0.000 0.206 12 K C 2.123 178.717 176.600 -0.010 0.000 1.049 12 K CA 0.725 56.784 56.287 -0.380 0.000 0.933 12 K CB -0.007 32.094 32.500 -0.665 0.000 0.717 12 K HN -0.038 nan 8.250 nan 0.000 0.442 13 K N 1.687 122.080 120.400 -0.012 0.000 1.969 13 K HA -0.226 4.105 4.320 0.019 0.000 0.216 13 K C 2.011 178.647 176.600 0.061 0.000 1.048 13 K CA 1.688 57.997 56.287 0.036 0.000 0.948 13 K CB -0.359 32.144 32.500 0.005 0.000 0.726 13 K HN 0.203 nan 8.250 nan 0.000 0.442 14 E N 0.366 120.589 120.200 0.039 0.000 2.086 14 E HA -0.220 4.142 4.350 0.019 0.000 0.200 14 E C 2.249 178.897 176.600 0.080 0.000 1.012 14 E CA 1.605 58.033 56.400 0.048 0.000 0.812 14 E CB -0.122 29.598 29.700 0.033 0.000 0.743 14 E HN 0.268 nan 8.360 nan 0.000 0.453 15 L N 0.052 121.339 121.223 0.107 0.000 2.027 15 L HA -0.155 4.196 4.340 0.019 0.000 0.206 15 L C 2.839 179.816 176.870 0.179 0.000 1.074 15 L CA 1.231 56.160 54.840 0.149 0.000 0.745 15 L CB -0.598 41.584 42.059 0.205 0.000 0.898 15 L HN 0.167 nan 8.230 nan 0.000 0.433 16 S N -0.226 115.624 115.700 0.249 0.000 2.370 16 S HA -0.215 4.267 4.470 0.019 0.000 0.226 16 S C 1.602 176.364 174.600 0.269 0.000 1.033 16 S CA 1.818 60.182 58.200 0.272 0.000 1.011 16 S CB -0.238 63.122 63.200 0.266 0.000 0.852 16 S HN 0.389 nan 8.310 nan 0.000 0.457 17 D N 1.261 121.743 120.400 0.138 0.000 2.084 17 D HA -0.051 4.601 4.640 0.019 0.000 0.194 17 D C 1.915 178.273 176.300 0.095 0.000 0.990 17 D CA 1.328 55.379 54.000 0.086 0.000 0.826 17 D CB -0.549 40.275 40.800 0.041 0.000 0.971 17 D HN 0.452 nan 8.370 nan 0.000 0.453 18 I N 1.111 121.728 120.570 0.077 0.000 2.151 18 I HA -0.317 3.864 4.170 0.019 0.000 0.243 18 I C 2.427 178.546 176.117 0.003 0.000 1.080 18 I CA 1.333 62.661 61.300 0.048 0.000 1.339 18 I CB -0.295 37.746 38.000 0.068 0.000 1.039 18 I HN -0.050 nan 8.210 nan 0.000 0.409 19 A N -0.017 122.812 122.820 0.015 0.000 1.902 19 A HA -0.247 4.084 4.320 0.019 0.000 0.217 19 A C 2.062 179.575 177.584 -0.118 0.000 1.181 19 A CA 1.789 53.777 52.037 -0.082 0.000 0.623 19 A CB -0.973 17.977 19.000 -0.083 0.000 0.818 19 A HN 0.433 nan 8.150 nan 0.000 0.443 20 H N -0.986 118.046 119.070 -0.063 0.000 2.389 20 H HA -0.047 4.520 4.556 0.019 0.000 0.299 20 H C 2.189 177.474 175.328 -0.072 0.000 1.081 20 H CA 1.694 57.707 56.048 -0.058 0.000 1.345 20 H CB -0.059 29.684 29.762 -0.031 0.000 1.393 20 H HN 0.532 nan 8.280 nan 0.000 0.520 21 R N 0.736 121.267 120.500 0.051 0.000 2.120 21 R HA -0.090 4.261 4.340 0.019 0.000 0.234 21 R C 1.680 177.934 176.300 -0.076 0.000 1.123 21 R CA 1.429 57.525 56.100 -0.006 0.000 0.975 21 R CB -0.225 30.074 30.300 -0.002 0.000 0.866 21 R HN 0.326 nan 8.270 nan 0.000 0.446 22 I N 0.824 121.307 120.570 -0.146 0.000 2.353 22 I HA -0.150 4.031 4.170 0.019 0.000 0.248 22 I C 1.613 177.585 176.117 -0.242 0.000 1.119 22 I CA 0.854 62.006 61.300 -0.247 0.000 1.417 22 I CB 0.122 37.863 38.000 -0.433 0.000 1.078 22 I HN 0.114 nan 8.210 nan 0.000 0.421 23 V N -1.184 118.606 119.914 -0.206 0.000 3.249 23 V HA 0.502 4.634 4.120 0.019 0.000 0.338 23 V C 0.981 177.009 176.094 -0.111 0.000 1.363 23 V CA -0.768 61.417 62.300 -0.191 0.000 1.205 23 V CB -1.269 30.433 31.823 -0.202 0.000 1.164 23 V HN 0.161 nan 8.190 nan 0.000 0.458 24 A N 1.524 124.296 122.820 -0.079 0.000 2.555 24 A HA 0.429 4.761 4.320 0.019 0.000 0.233 24 A C -1.919 175.648 177.584 -0.029 0.000 1.060 24 A CA -0.657 51.361 52.037 -0.031 0.000 0.759 24 A CB -0.691 18.296 19.000 -0.022 0.000 0.995 24 A HN 0.493 nan 8.150 nan 0.000 0.506 25 P HA 0.142 nan 4.420 nan 0.000 0.259 25 P C 1.123 178.429 177.300 0.009 0.000 1.163 25 P CA 2.122 65.227 63.100 0.008 0.000 0.760 25 P CB 0.322 32.032 31.700 0.016 0.000 0.762 26 G N 2.375 111.190 108.800 0.024 0.000 2.267 26 G HA2 -0.275 3.696 3.960 0.019 0.000 0.257 26 G HA3 -0.275 3.696 3.960 0.019 0.000 0.257 26 G C 0.094 175.021 174.900 0.045 0.000 0.998 26 G CA -0.034 45.092 45.100 0.043 0.000 0.620 26 G HN 0.541 nan 8.290 nan 0.000 0.529 27 K N 0.757 121.147 120.400 -0.017 0.000 2.130 27 K HA 0.598 4.930 4.320 0.019 0.000 0.268 27 K C 0.601 177.044 176.600 -0.261 0.000 0.983 27 K CA 0.083 56.323 56.287 -0.078 0.000 0.893 27 K CB 1.722 34.168 32.500 -0.090 0.000 1.066 27 K HN 0.350 nan 8.250 nan 0.000 0.450 28 G N 1.667 110.176 108.800 -0.484 0.000 3.086 28 G HA2 0.654 4.626 3.960 0.019 0.000 0.282 28 G HA3 0.654 4.626 3.960 0.019 0.000 0.282 28 G C -1.073 173.309 174.900 -0.863 0.000 1.343 28 G CA -0.788 43.531 45.100 -1.300 0.000 0.895 28 G HN 0.460 nan 8.290 nan 0.000 0.557 29 I N 0.320 120.338 120.570 -0.920 0.000 2.509 29 I HA 0.349 4.530 4.170 0.019 0.000 0.293 29 I C -1.142 174.983 176.117 0.012 0.000 1.020 29 I CA -0.778 60.346 61.300 -0.293 0.000 1.088 29 I CB 2.134 40.009 38.000 -0.209 0.000 1.267 29 I HN 0.229 nan 8.210 nan 0.000 0.430 30 L N 6.284 127.578 121.223 0.117 0.000 2.264 30 L HA 0.586 4.937 4.340 0.019 0.000 0.289 30 L C 0.188 177.135 176.870 0.127 0.000 1.044 30 L CA -0.138 54.811 54.840 0.181 0.000 0.807 30 L CB 1.077 43.230 42.059 0.158 0.000 1.192 30 L HN 0.695 nan 8.230 nan 0.000 0.425 31 A N 5.197 128.102 122.820 0.143 0.000 2.910 31 A HA 0.678 5.010 4.320 0.019 0.000 0.316 31 A C 0.556 178.182 177.584 0.071 0.000 1.493 31 A CA 0.090 52.195 52.037 0.113 0.000 1.150 31 A CB -0.331 18.753 19.000 0.140 0.000 1.159 31 A HN 0.969 nan 8.150 nan 0.000 0.526 32 A N 2.415 125.250 122.820 0.025 0.000 3.181 32 A HA 0.363 4.694 4.320 0.019 0.000 0.293 32 A C 0.495 178.094 177.584 0.025 0.000 1.346 32 A CA 0.034 52.067 52.037 -0.007 0.000 1.018 32 A CB -0.267 18.671 19.000 -0.104 0.000 1.093 32 A HN 0.688 nan 8.150 nan 0.000 0.629 33 D N -0.495 119.940 120.400 0.059 0.000 2.561 33 D HA 0.081 4.732 4.640 0.019 0.000 0.232 33 D C -0.552 175.823 176.300 0.126 0.000 1.198 33 D CA -0.207 53.865 54.000 0.121 0.000 0.826 33 D CB 0.048 40.905 40.800 0.095 0.000 0.992 33 D HN 0.303 nan 8.370 nan 0.000 0.490 34 E N 1.160 121.374 120.200 0.024 0.000 2.415 34 E HA 0.098 4.459 4.350 0.019 0.000 0.263 34 E C 0.521 176.943 176.600 -0.296 0.000 0.995 34 E CA -0.060 56.304 56.400 -0.060 0.000 0.915 34 E CB 0.742 30.413 29.700 -0.048 0.000 0.951 34 E HN 0.299 nan 8.360 nan 0.000 0.449 35 S N 1.804 117.343 115.700 -0.268 0.000 2.593 35 S HA 0.045 4.527 4.470 0.019 0.000 0.269 35 S C 1.101 175.384 174.600 -0.528 0.000 1.334 35 S CA -0.382 57.483 58.200 -0.559 0.000 1.015 35 S CB 1.172 64.348 63.200 -0.040 0.000 0.912 35 S HN 0.509 nan 8.310 nan 0.000 0.541 36 T N 2.304 116.508 114.554 -0.584 0.000 2.680 36 T HA -0.120 4.242 4.350 0.019 0.000 0.268 36 T C 1.923 176.538 174.700 -0.140 0.000 1.033 36 T CA 2.050 63.984 62.100 -0.277 0.000 1.152 36 T CB -1.137 67.661 68.868 -0.117 0.000 0.859 36 T HN 0.886 nan 8.240 nan 0.000 0.452 37 G N 0.568 109.308 108.800 -0.101 0.000 2.394 37 G HA2 -0.123 3.848 3.960 0.019 0.000 0.214 37 G HA3 -0.123 3.848 3.960 0.019 0.000 0.214 37 G C 1.895 176.759 174.900 -0.060 0.000 1.176 37 G CA 0.875 45.941 45.100 -0.057 0.000 0.786 37 G HN 0.511 nan 8.290 nan 0.000 0.533 38 S N 0.358 116.013 115.700 -0.074 0.000 2.359 38 S HA -0.101 4.380 4.470 0.019 0.000 0.224 38 S C 2.189 176.754 174.600 -0.059 0.000 1.035 38 S CA 1.048 59.213 58.200 -0.057 0.000 1.018 38 S CB -0.247 62.921 63.200 -0.053 0.000 0.876 38 S HN 0.390 nan 8.310 nan 0.000 0.448 39 I N 1.311 121.829 120.570 -0.087 0.000 2.439 39 I HA -0.155 4.027 4.170 0.019 0.000 0.251 39 I C 2.354 178.439 176.117 -0.054 0.000 1.139 39 I CA 0.900 62.160 61.300 -0.065 0.000 1.438 39 I CB -0.383 37.575 38.000 -0.071 0.000 1.085 39 I HN 0.283 nan 8.210 nan 0.000 0.427 40 A N 1.108 123.896 122.820 -0.053 0.000 1.940 40 A HA -0.258 4.074 4.320 0.019 0.000 0.219 40 A C 2.264 179.828 177.584 -0.034 0.000 1.176 40 A CA 1.859 53.875 52.037 -0.035 0.000 0.631 40 A CB -0.518 18.463 19.000 -0.032 0.000 0.814 40 A HN 0.446 nan 8.150 nan 0.000 0.446 41 K N -0.932 119.447 120.400 -0.035 0.000 2.057 41 K HA -0.117 4.215 4.320 0.019 0.000 0.207 41 K C 2.233 178.812 176.600 -0.035 0.000 1.049 41 K CA 1.171 57.440 56.287 -0.030 0.000 0.931 41 K CB -0.180 32.306 32.500 -0.025 0.000 0.714 41 K HN 0.254 nan 8.250 nan 0.000 0.440 42 R N 1.020 121.494 120.500 -0.043 0.000 2.073 42 R HA -0.001 4.350 4.340 0.019 0.000 0.229 42 R C 2.375 178.634 176.300 -0.069 0.000 1.120 42 R CA 0.997 57.064 56.100 -0.056 0.000 0.967 42 R CB -0.763 29.494 30.300 -0.071 0.000 0.862 42 R HN 0.244 nan 8.270 nan 0.000 0.436 43 L N 0.659 121.842 121.223 -0.066 0.000 2.083 43 L HA -0.167 4.185 4.340 0.019 0.000 0.209 43 L C 2.700 179.536 176.870 -0.056 0.000 1.083 43 L CA 1.237 56.045 54.840 -0.053 0.000 0.752 43 L CB -0.463 41.587 42.059 -0.014 0.000 0.899 43 L HN 0.239 nan 8.230 nan 0.000 0.433 44 Q N -0.245 119.528 119.800 -0.046 0.000 2.181 44 Q HA -0.192 4.159 4.340 0.019 0.000 0.205 44 Q C 2.306 178.277 176.000 -0.048 0.000 0.980 44 Q CA 1.877 57.654 55.803 -0.043 0.000 0.862 44 Q CB 0.115 28.834 28.738 -0.033 0.000 0.905 44 Q HN 0.452 nan 8.270 nan 0.000 0.429 45 S N 0.672 116.344 115.700 -0.047 0.000 2.383 45 S HA -0.115 4.366 4.470 0.019 0.000 0.227 45 S C 1.755 176.323 174.600 -0.054 0.000 1.026 45 S CA 1.265 59.439 58.200 -0.044 0.000 0.981 45 S CB -0.254 62.925 63.200 -0.036 0.000 0.818 45 S HN 0.605 nan 8.310 nan 0.000 0.472 46 I N -1.166 119.361 120.570 -0.071 0.000 3.793 46 I HA 0.438 4.620 4.170 0.019 0.000 0.315 46 I C 0.969 177.008 176.117 -0.131 0.000 1.275 46 I CA 0.142 61.384 61.300 -0.097 0.000 1.214 46 I CB -0.722 37.211 38.000 -0.111 0.000 1.018 46 I HN 0.232 nan 8.210 nan 0.000 0.439 47 G N 2.059 110.794 108.800 -0.108 0.000 2.326 47 G HA2 -0.196 3.775 3.960 0.019 0.000 0.286 47 G HA3 -0.196 3.775 3.960 0.019 0.000 0.286 47 G C -0.155 174.660 174.900 -0.143 0.000 1.096 47 G CA 0.239 45.273 45.100 -0.110 0.000 1.003 47 G HN 0.475 nan 8.290 nan 0.000 0.503 48 T N 0.258 114.736 114.554 -0.127 0.000 2.928 48 T HA 0.517 4.878 4.350 0.019 0.000 0.296 48 T C 0.109 174.778 174.700 -0.052 0.000 1.000 48 T CA -0.300 61.724 62.100 -0.127 0.000 0.989 48 T CB 1.639 70.390 68.868 -0.194 0.000 1.005 48 T HN 0.666 nan 8.240 nan 0.000 0.442 49 E N 2.154 122.334 120.200 -0.033 0.000 2.392 49 E HA 0.115 4.476 4.350 0.019 0.000 0.264 49 E C -0.063 176.549 176.600 0.021 0.000 1.024 49 E CA -0.660 55.734 56.400 -0.008 0.000 0.903 49 E CB 0.462 30.157 29.700 -0.008 0.000 0.963 49 E HN 0.354 nan 8.360 nan 0.000 0.432 50 N N 2.635 121.345 118.700 0.017 0.000 2.971 50 N HA 0.021 4.772 4.740 0.019 0.000 0.294 50 N C -1.367 174.168 175.510 0.041 0.000 1.210 50 N CA 0.091 53.158 53.050 0.028 0.000 1.157 50 N CB -0.114 38.378 38.487 0.008 0.000 1.450 50 N HN 0.400 nan 8.380 nan 0.000 0.527 51 T N 0.729 115.322 114.554 0.065 0.000 2.867 51 T HA 0.090 4.452 4.350 0.019 0.000 0.282 51 T C 1.449 176.205 174.700 0.093 0.000 1.000 51 T CA -0.716 61.426 62.100 0.069 0.000 1.042 51 T CB 1.460 70.369 68.868 0.069 0.000 0.973 51 T HN 0.492 nan 8.240 nan 0.000 0.465 52 E N 1.656 121.907 120.200 0.085 0.000 2.160 52 E HA -0.277 4.084 4.350 0.019 0.000 0.195 52 E C 1.579 178.255 176.600 0.127 0.000 0.991 52 E CA 1.365 57.825 56.400 0.101 0.000 0.810 52 E CB -0.012 29.742 29.700 0.090 0.000 0.742 52 E HN 0.622 nan 8.360 nan 0.000 0.466 53 E N 1.494 121.766 120.200 0.119 0.000 2.031 53 E HA -0.193 4.168 4.350 0.019 0.000 0.193 53 E C 1.857 178.587 176.600 0.217 0.000 0.994 53 E CA 1.756 58.240 56.400 0.141 0.000 0.800 53 E CB -0.198 29.561 29.700 0.098 0.000 0.752 53 E HN 0.266 nan 8.360 nan 0.000 0.447 54 N N 0.356 119.190 118.700 0.223 0.000 2.149 54 N HA -0.137 4.614 4.740 0.019 0.000 0.188 54 N C 1.820 177.536 175.510 0.343 0.000 1.019 54 N CA 1.191 54.450 53.050 0.348 0.000 0.857 54 N CB -0.243 38.426 38.487 0.303 0.000 0.997 54 N HN 0.213 nan 8.380 nan 0.000 0.426 55 R N 0.666 121.307 120.500 0.235 0.000 2.075 55 R HA 0.010 4.362 4.340 0.019 0.000 0.232 55 R C 2.300 178.728 176.300 0.214 0.000 1.126 55 R CA 0.691 56.912 56.100 0.200 0.000 0.963 55 R CB -0.195 30.183 30.300 0.131 0.000 0.858 55 R HN 0.225 nan 8.270 nan 0.000 0.435 56 R N 0.255 120.898 120.500 0.239 0.000 2.081 56 R HA -0.152 4.199 4.340 0.019 0.000 0.235 56 R C 2.079 178.559 176.300 0.299 0.000 1.131 56 R CA 1.406 57.688 56.100 0.304 0.000 0.960 56 R CB -0.266 30.175 30.300 0.235 0.000 0.856 56 R HN 0.139 nan 8.270 nan 0.000 0.436 57 F N 0.471 120.488 119.950 0.112 0.000 2.113 57 F HA -0.227 4.312 4.527 0.020 0.000 0.297 57 F C 2.072 177.757 175.800 -0.193 0.000 1.103 57 F CA 1.623 59.631 58.000 0.013 0.000 1.248 57 F CB -0.805 38.239 39.000 0.074 0.000 0.999 57 F HN 0.067 nan 8.300 nan 0.000 0.475 58 Y N 0.618 120.669 120.300 -0.415 0.000 2.097 58 Y HA -0.303 4.258 4.550 0.019 0.000 0.282 58 Y C 2.589 178.160 175.900 -0.548 0.000 1.152 58 Y CA 1.757 59.425 58.100 -0.720 0.000 1.136 58 Y CB -0.319 37.861 38.460 -0.467 0.000 0.975 58 Y HN -0.107 nan 8.280 nan 0.000 0.498 59 R N 0.564 120.790 120.500 -0.456 0.000 2.127 59 R HA -0.210 4.141 4.340 0.019 0.000 0.238 59 R C 2.394 178.243 176.300 -0.752 0.000 1.134 59 R CA 1.803 57.557 56.100 -0.577 0.000 0.975 59 R CB -0.625 29.503 30.300 -0.285 0.000 0.865 59 R HN 0.576 nan 8.270 nan 0.000 0.447 60 Q N 0.118 119.537 119.800 -0.635 0.000 2.046 60 Q HA -0.122 4.230 4.340 0.019 0.000 0.200 60 Q C 2.032 177.665 176.000 -0.613 0.000 0.975 60 Q CA 1.448 56.890 55.803 -0.602 0.000 0.836 60 Q CB -0.169 28.429 28.738 -0.234 0.000 0.896 60 Q HN 0.427 nan 8.270 nan 0.000 0.428 61 L N 0.352 121.101 121.223 -0.790 0.000 2.129 61 L HA -0.221 4.131 4.340 0.019 0.000 0.212 61 L C 1.916 178.434 176.870 -0.586 0.000 1.087 61 L CA 1.219 55.617 54.840 -0.736 0.000 0.757 61 L CB -0.077 41.416 42.059 -0.944 0.000 0.896 61 L HN 0.325 nan 8.230 nan 0.000 0.434 62 L N -0.953 119.819 121.223 -0.752 0.000 2.127 62 L HA -0.128 4.224 4.340 0.019 0.000 0.203 62 L C 2.344 178.898 176.870 -0.526 0.000 1.080 62 L CA 0.733 55.067 54.840 -0.843 0.000 0.768 62 L CB -0.359 41.079 42.059 -1.035 0.000 0.924 62 L HN 0.252 nan 8.230 nan 0.000 0.444 63 L N -0.370 120.559 121.223 -0.491 0.000 2.376 63 L HA -0.061 4.291 4.340 0.019 0.000 0.219 63 L C 1.933 178.680 176.870 -0.205 0.000 1.133 63 L CA 1.090 55.728 54.840 -0.337 0.000 0.816 63 L CB -0.694 41.069 42.059 -0.493 0.000 0.933 63 L HN 0.389 nan 8.230 nan 0.000 0.449 64 T N -3.016 111.410 114.554 -0.212 0.000 3.186 64 T HA 0.439 4.801 4.350 0.019 0.000 0.257 64 T C 0.693 175.359 174.700 -0.056 0.000 1.029 64 T CA -0.156 61.874 62.100 -0.117 0.000 0.916 64 T CB 0.043 68.840 68.868 -0.120 0.000 1.041 64 T HN 0.148 nan 8.240 nan 0.000 0.562 65 A N 2.794 125.611 122.820 -0.004 0.000 2.488 65 A HA 0.426 4.757 4.320 0.019 0.000 0.249 65 A C 0.524 178.119 177.584 0.019 0.000 1.083 65 A CA -0.581 51.491 52.037 0.058 0.000 0.768 65 A CB -0.431 18.707 19.000 0.230 0.000 1.017 65 A HN 0.775 nan 8.150 nan 0.000 0.496 66 D N 1.757 122.158 120.400 0.002 0.000 2.383 66 D HA -0.075 4.576 4.640 0.019 0.000 0.233 66 D C 0.105 176.396 176.300 -0.015 0.000 1.233 66 D CA 0.170 54.166 54.000 -0.007 0.000 0.881 66 D CB 0.459 41.255 40.800 -0.006 0.000 1.212 66 D HN 0.484 nan 8.370 nan 0.000 0.467 67 D N -0.211 120.182 120.400 -0.011 0.000 2.397 67 D HA -0.158 4.494 4.640 0.019 0.000 0.219 67 D C 1.669 177.955 176.300 -0.023 0.000 0.975 67 D CA 0.646 54.638 54.000 -0.013 0.000 0.940 67 D CB -0.096 40.700 40.800 -0.007 0.000 0.884 67 D HN 0.427 nan 8.370 nan 0.000 0.505 68 R N 0.036 120.514 120.500 -0.035 0.000 2.148 68 R HA -0.080 4.271 4.340 0.019 0.000 0.227 68 R C 2.361 178.620 176.300 -0.069 0.000 1.103 68 R CA 0.834 56.905 56.100 -0.048 0.000 0.983 68 R CB -0.040 30.227 30.300 -0.055 0.000 0.874 68 R HN 0.234 nan 8.270 nan 0.000 0.451 69 V N -1.314 118.547 119.914 -0.088 0.000 2.667 69 V HA -0.107 4.025 4.120 0.019 0.000 0.252 69 V C 1.282 177.351 176.094 -0.042 0.000 1.065 69 V CA 1.453 63.687 62.300 -0.111 0.000 1.083 69 V CB -0.530 31.205 31.823 -0.148 0.000 0.692 69 V HN 0.107 nan 8.190 nan 0.000 0.468 70 N N 1.996 120.681 118.700 -0.024 0.000 2.037 70 N HA -0.119 4.632 4.740 0.019 0.000 0.196 70 N C -0.603 174.903 175.510 -0.006 0.000 1.034 70 N CA 2.675 55.719 53.050 -0.009 0.000 0.861 70 N CB -1.791 36.692 38.487 -0.007 0.000 1.039 70 N HN 0.478 nan 8.380 nan 0.000 0.427 71 P HA 0.168 nan 4.420 nan 0.000 0.241 71 P C 0.459 177.762 177.300 0.005 0.000 1.191 71 P CA 0.502 63.600 63.100 -0.003 0.000 0.771 71 P CB 0.159 31.857 31.700 -0.003 0.000 0.929 72 C N -0.699 118.607 119.300 0.009 0.000 2.538 72 C HA 0.164 4.635 4.460 0.019 0.000 0.281 72 C C 1.261 176.303 174.990 0.087 0.000 1.320 72 C CA 0.074 59.122 59.018 0.050 0.000 1.714 72 C CB -0.683 27.068 27.740 0.018 0.000 2.095 72 C HN 0.119 nan 8.230 nan 0.000 0.497 73 I N 1.000 121.602 120.570 0.052 0.000 2.355 73 I HA 0.426 4.607 4.170 0.019 0.000 0.288 73 I C 1.007 177.107 176.117 -0.028 0.000 0.999 73 I CA 0.094 61.411 61.300 0.027 0.000 1.163 73 I CB 0.845 38.904 38.000 0.097 0.000 1.316 73 I HN 0.214 nan 8.210 nan 0.000 0.454 74 G N 4.271 113.011 108.800 -0.100 0.000 2.838 74 G HA2 0.408 4.380 3.960 0.019 0.000 0.210 74 G HA3 0.408 4.380 3.960 0.019 0.000 0.210 74 G C 0.532 175.373 174.900 -0.098 0.000 1.153 74 G CA 0.162 45.201 45.100 -0.101 0.000 0.778 74 G HN 0.818 nan 8.290 nan 0.000 0.539 75 G N -1.156 107.591 108.800 -0.089 0.000 2.718 75 G HA2 0.482 4.454 3.960 0.019 0.000 0.295 75 G HA3 0.482 4.454 3.960 0.019 0.000 0.295 75 G C -2.002 172.991 174.900 0.156 0.000 1.421 75 G CA -0.389 44.724 45.100 0.022 0.000 0.902 75 G HN 0.264 nan 8.290 nan 0.000 0.501 76 V N 2.249 122.331 119.914 0.281 0.000 2.482 76 V HA 0.380 4.512 4.120 0.019 0.000 0.295 76 V C -0.170 175.981 176.094 0.095 0.000 1.026 76 V CA -0.552 61.836 62.300 0.146 0.000 0.856 76 V CB 1.413 33.256 31.823 0.034 0.000 1.001 76 V HN 0.667 nan 8.190 nan 0.000 0.424 77 I N 6.113 126.729 120.570 0.078 0.000 2.337 77 I HA 0.387 4.569 4.170 0.019 0.000 0.291 77 I C -0.192 175.878 176.117 -0.078 0.000 1.046 77 I CA -0.007 61.247 61.300 -0.076 0.000 1.324 77 I CB 0.723 38.738 38.000 0.025 0.000 1.409 77 I HN 0.357 nan 8.210 nan 0.000 0.494 78 L N 5.564 126.699 121.223 -0.147 0.000 2.331 78 L HA 0.538 4.890 4.340 0.019 0.000 0.268 78 L C -0.437 176.417 176.870 -0.026 0.000 1.015 78 L CA -0.808 53.990 54.840 -0.070 0.000 0.807 78 L CB 1.945 43.946 42.059 -0.096 0.000 1.293 78 L HN 0.420 nan 8.230 nan 0.000 0.451 79 F N -0.835 119.067 119.950 -0.081 0.000 2.399 79 F HA 0.212 4.750 4.527 0.019 0.000 0.328 79 F C 1.444 177.239 175.800 -0.009 0.000 1.084 79 F CA -0.071 57.912 58.000 -0.028 0.000 1.053 79 F CB 0.989 40.002 39.000 0.022 0.000 1.209 79 F HN 0.518 nan 8.300 nan 0.000 0.502 80 H N 1.626 120.262 119.070 -0.724 0.000 2.394 80 H HA -0.222 4.346 4.556 0.019 0.000 0.297 80 H C 2.057 177.399 175.328 0.023 0.000 1.113 80 H CA 2.522 58.359 56.048 -0.351 0.000 1.277 80 H CB 0.077 29.620 29.762 -0.366 0.000 1.370 80 H HN 0.836 nan 8.280 nan 0.000 0.506 81 E N -0.787 119.618 120.200 0.341 0.000 2.017 81 E HA -0.175 4.187 4.350 0.019 0.000 0.193 81 E C 1.994 178.753 176.600 0.264 0.000 0.997 81 E CA 2.008 58.661 56.400 0.422 0.000 0.804 81 E CB -0.048 29.981 29.700 0.548 0.000 0.757 81 E HN 0.603 nan 8.360 nan 0.000 0.448 82 T N 2.079 116.805 114.554 0.286 0.000 2.737 82 T HA -0.236 4.126 4.350 0.019 0.000 0.269 82 T C 1.881 176.658 174.700 0.129 0.000 1.040 82 T CA 1.392 63.648 62.100 0.261 0.000 1.142 82 T CB -0.474 68.542 68.868 0.247 0.000 0.861 82 T HN 0.186 nan 8.240 nan 0.000 0.456 83 L N 0.274 121.438 121.223 -0.099 0.000 2.081 83 L HA -0.096 4.255 4.340 0.019 0.000 0.212 83 L C 1.726 178.322 176.870 -0.458 0.000 1.080 83 L CA 1.679 56.303 54.840 -0.360 0.000 0.754 83 L CB -0.759 40.888 42.059 -0.686 0.000 0.893 83 L HN 0.285 nan 8.230 nan 0.000 0.433 84 Y N -0.755 119.489 120.300 -0.093 0.000 2.466 84 Y HA 0.256 4.818 4.550 0.020 0.000 0.272 84 Y C 1.171 176.982 175.900 -0.147 0.000 1.169 84 Y CA -0.466 57.575 58.100 -0.100 0.000 1.285 84 Y CB -0.340 38.072 38.460 -0.080 0.000 1.078 84 Y HN 0.291 nan 8.280 nan 0.000 0.523 85 Q N 0.886 120.601 119.800 -0.142 0.000 2.368 85 Q HA 0.294 4.646 4.340 0.019 0.000 0.237 85 Q C -0.449 175.073 176.000 -0.797 0.000 0.987 85 Q CA -0.186 55.358 55.803 -0.432 0.000 0.896 85 Q CB 1.033 29.474 28.738 -0.495 0.000 1.241 85 Q HN 0.161 nan 8.270 nan 0.000 0.485 86 K N 0.247 120.225 120.400 -0.704 0.000 2.259 86 K HA 0.618 4.949 4.320 0.019 0.000 0.249 86 K C -0.884 175.437 176.600 -0.466 0.000 0.942 86 K CA -0.613 55.362 56.287 -0.519 0.000 0.816 86 K CB 1.867 34.247 32.500 -0.200 0.000 1.155 86 K HN 0.630 nan 8.250 nan 0.000 0.428 87 A N 1.032 123.797 122.820 -0.092 0.000 2.259 87 A HA 0.100 4.431 4.320 0.019 0.000 0.278 87 A C 0.556 178.204 177.584 0.107 0.000 1.107 87 A CA -0.201 51.977 52.037 0.234 0.000 0.828 87 A CB 0.119 19.314 19.000 0.324 0.000 1.111 87 A HN 0.858 nan 8.150 nan 0.000 0.498 88 D N 0.237 120.719 120.400 0.137 0.000 2.133 88 D HA -0.186 4.466 4.640 0.019 0.000 0.195 88 D C 1.146 177.486 176.300 0.068 0.000 0.997 88 D CA 2.083 56.144 54.000 0.101 0.000 0.840 88 D CB -0.366 40.505 40.800 0.119 0.000 0.947 88 D HN 0.741 nan 8.370 nan 0.000 0.452 89 D N -1.008 119.432 120.400 0.067 0.000 2.392 89 D HA 0.046 4.698 4.640 0.019 0.000 0.228 89 D C 1.540 177.861 176.300 0.035 0.000 1.003 89 D CA 1.043 55.071 54.000 0.048 0.000 0.917 89 D CB -0.331 40.498 40.800 0.048 0.000 0.890 89 D HN 0.276 nan 8.370 nan 0.000 0.532 90 G N -0.202 108.614 108.800 0.027 0.000 2.195 90 G HA2 -0.319 3.652 3.960 0.019 0.000 0.246 90 G HA3 -0.319 3.652 3.960 0.019 0.000 0.246 90 G C 0.240 175.141 174.900 0.002 0.000 0.984 90 G CA -0.117 44.988 45.100 0.008 0.000 0.633 90 G HN 0.463 nan 8.290 nan 0.000 0.525 91 R N 1.719 122.230 120.500 0.019 0.000 2.441 91 R HA 0.444 4.795 4.340 0.019 0.000 0.284 91 R C -2.291 174.017 176.300 0.013 0.000 1.070 91 R CA -1.455 54.660 56.100 0.024 0.000 1.047 91 R CB 0.906 31.234 30.300 0.046 0.000 1.016 91 R HN 0.198 nan 8.270 nan 0.000 0.477 92 P HA -0.034 nan 4.420 nan 0.000 0.271 92 P C 0.288 177.641 177.300 0.090 0.000 1.216 92 P CA -0.172 62.907 63.100 -0.035 0.000 0.776 92 P CB 0.458 32.144 31.700 -0.023 0.000 0.881 93 F N 3.325 123.250 119.950 -0.041 0.000 2.147 93 F HA -0.148 4.391 4.527 0.020 0.000 0.301 93 F C -0.163 175.597 175.800 -0.068 0.000 1.084 93 F CA 1.610 59.575 58.000 -0.060 0.000 1.268 93 F CB -2.949 36.006 39.000 -0.074 0.000 1.009 93 F HN 0.398 nan 8.300 nan 0.000 0.486 94 P HA -0.209 nan 4.420 nan 0.000 0.218 94 P C 1.666 178.984 177.300 0.031 0.000 1.149 94 P CA 1.501 64.615 63.100 0.024 0.000 0.817 94 P CB -0.188 31.491 31.700 -0.035 0.000 0.785 95 Q N -0.056 119.770 119.800 0.044 0.000 2.119 95 Q HA -0.074 4.277 4.340 0.019 0.000 0.201 95 Q C 2.160 178.186 176.000 0.043 0.000 0.972 95 Q CA 1.056 56.881 55.803 0.037 0.000 0.847 95 Q CB -0.310 28.449 28.738 0.035 0.000 0.903 95 Q HN -0.013 nan 8.270 nan 0.000 0.433 96 V N 0.860 120.813 119.914 0.066 0.000 2.261 96 V HA -0.295 3.836 4.120 0.019 0.000 0.246 96 V C 2.200 178.302 176.094 0.014 0.000 1.047 96 V CA 1.818 64.147 62.300 0.049 0.000 1.015 96 V CB -0.413 31.454 31.823 0.073 0.000 0.642 96 V HN 0.407 nan 8.190 nan 0.000 0.446 97 I N -0.381 120.192 120.570 0.004 0.000 2.226 97 I HA -0.260 3.921 4.170 0.019 0.000 0.245 97 I C 2.545 178.670 176.117 0.012 0.000 1.100 97 I CA 1.583 62.880 61.300 -0.006 0.000 1.374 97 I CB -0.400 37.593 38.000 -0.011 0.000 1.057 97 I HN 0.234 nan 8.210 nan 0.000 0.413 98 K N 1.366 121.777 120.400 0.018 0.000 2.026 98 K HA -0.165 4.167 4.320 0.019 0.000 0.208 98 K C 2.293 178.904 176.600 0.018 0.000 1.048 98 K CA 1.925 58.225 56.287 0.021 0.000 0.929 98 K CB -0.351 32.162 32.500 0.022 0.000 0.713 98 K HN 0.380 nan 8.250 nan 0.000 0.439 99 S N 0.192 115.902 115.700 0.017 0.000 2.419 99 S HA -0.134 4.347 4.470 0.019 0.000 0.233 99 S C 1.372 175.978 174.600 0.011 0.000 1.016 99 S CA 1.046 59.255 58.200 0.015 0.000 0.974 99 S CB -0.287 62.923 63.200 0.017 0.000 0.786 99 S HN 0.282 nan 8.310 nan 0.000 0.492 100 K N 0.928 121.333 120.400 0.009 0.000 2.476 100 K HA 0.299 4.631 4.320 0.019 0.000 0.196 100 K C 1.131 177.735 176.600 0.007 0.000 1.025 100 K CA 0.324 56.614 56.287 0.006 0.000 1.138 100 K CB -0.215 32.287 32.500 0.004 0.000 0.860 100 K HN 0.551 nan 8.250 nan 0.000 0.515 101 G N 0.811 109.617 108.800 0.009 0.000 2.141 101 G HA2 -0.227 3.745 3.960 0.019 0.000 0.242 101 G HA3 -0.227 3.745 3.960 0.019 0.000 0.242 101 G C 0.246 175.150 174.900 0.007 0.000 0.982 101 G CA -0.154 44.950 45.100 0.007 0.000 0.662 101 G HN 0.506 nan 8.290 nan 0.000 0.527 102 G N -1.392 107.418 108.800 0.015 0.000 2.454 102 G HA2 0.761 4.732 3.960 0.019 0.000 0.329 102 G HA3 0.761 4.732 3.960 0.019 0.000 0.329 102 G C -0.206 174.725 174.900 0.051 0.000 1.177 102 G CA 0.021 45.135 45.100 0.024 0.000 0.951 102 G HN 1.472 nan 8.290 nan 0.000 0.485 103 V N 1.067 121.032 119.914 0.085 0.000 2.472 103 V HA 0.655 4.787 4.120 0.019 0.000 0.290 103 V C -0.141 176.131 176.094 0.297 0.000 1.037 103 V CA -0.637 61.757 62.300 0.157 0.000 0.908 103 V CB 1.422 33.335 31.823 0.149 0.000 0.985 103 V HN 0.530 nan 8.190 nan 0.000 0.454 104 V N 6.511 126.520 119.914 0.158 0.000 2.530 104 V HA 0.662 4.794 4.120 0.019 0.000 0.282 104 V C 1.088 176.975 176.094 -0.344 0.000 1.048 104 V CA 0.640 62.935 62.300 -0.009 0.000 0.997 104 V CB 0.698 32.473 31.823 -0.080 0.000 0.987 104 V HN 1.174 nan 8.190 nan 0.000 0.477 105 G N 3.319 111.650 108.800 -0.781 0.000 2.537 105 G HA2 0.765 4.737 3.960 0.019 0.000 0.323 105 G HA3 0.765 4.737 3.960 0.019 0.000 0.323 105 G C -1.490 172.966 174.900 -0.739 0.000 1.207 105 G CA -0.567 43.580 45.100 -1.588 0.000 0.976 105 G HN 0.650 nan 8.290 nan 0.000 0.487 106 I N -0.142 120.052 120.570 -0.627 0.000 2.680 106 I HA 0.449 4.631 4.170 0.019 0.000 0.291 106 I C -0.399 175.531 176.117 -0.311 0.000 1.244 106 I CA -0.889 60.122 61.300 -0.483 0.000 1.042 106 I CB 2.147 39.701 38.000 -0.745 0.000 1.277 106 I HN 0.615 nan 8.210 nan 0.000 0.423 107 M N 7.498 126.968 119.600 -0.217 0.000 2.217 107 M HA 0.349 4.841 4.480 0.019 0.000 0.354 107 M C 0.027 176.277 176.300 -0.083 0.000 1.225 107 M CA 0.079 55.317 55.300 -0.104 0.000 1.137 107 M CB 1.039 33.606 32.600 -0.055 0.000 1.576 107 M HN 0.635 nan 8.290 nan 0.000 0.461 108 V N 0.507 120.434 119.914 0.022 0.000 3.539 108 V HA 0.179 4.311 4.120 0.019 0.000 0.262 108 V C 0.605 176.708 176.094 0.015 0.000 1.381 108 V CA -0.035 62.348 62.300 0.137 0.000 1.060 108 V CB -0.459 31.579 31.823 0.358 0.000 0.842 108 V HN 0.878 nan 8.190 nan 0.000 0.445 109 D N 1.253 121.502 120.400 -0.251 0.000 2.368 109 D HA 0.044 4.696 4.640 0.019 0.000 0.240 109 D C -0.116 175.938 176.300 -0.409 0.000 1.169 109 D CA -0.280 53.292 54.000 -0.714 0.000 0.906 109 D CB 1.199 41.107 40.800 -1.487 0.000 1.187 109 D HN 0.119 nan 8.370 nan 0.000 0.435 110 K N 0.477 120.636 120.400 -0.400 0.000 2.576 110 K HA 0.318 4.649 4.320 0.019 0.000 0.209 110 K C 0.718 177.205 176.600 -0.188 0.000 1.049 110 K CA -0.127 56.036 56.287 -0.206 0.000 1.140 110 K CB 0.149 32.578 32.500 -0.117 0.000 0.871 110 K HN 0.810 nan 8.250 nan 0.000 0.479 111 G N 0.545 109.192 108.800 -0.255 0.000 2.757 111 G HA2 -0.240 3.732 3.960 0.019 0.000 0.638 111 G HA3 -0.240 3.732 3.960 0.019 0.000 0.638 111 G C -0.398 174.396 174.900 -0.175 0.000 1.344 111 G CA -0.472 44.520 45.100 -0.181 0.000 0.855 111 G HN 0.191 nan 8.290 nan 0.000 0.537 112 V N -1.948 117.897 119.914 -0.114 0.000 2.716 112 V HA 0.913 5.044 4.120 0.019 0.000 0.304 112 V C 0.821 176.889 176.094 -0.043 0.000 1.053 112 V CA -0.035 62.218 62.300 -0.077 0.000 0.984 112 V CB 1.261 33.049 31.823 -0.058 0.000 1.021 112 V HN 2.228 nan 8.190 nan 0.000 0.467 113 V N 0.347 120.248 119.914 -0.022 0.000 2.876 113 V HA 0.749 4.880 4.120 0.019 0.000 0.312 113 V C -2.822 173.273 176.094 0.001 0.000 1.085 113 V CA -2.665 59.630 62.300 -0.008 0.000 0.945 113 V CB 1.451 33.274 31.823 -0.001 0.000 1.017 113 V HN 0.796 nan 8.190 nan 0.000 0.428 114 P HA 0.327 nan 4.420 nan 0.000 0.269 114 P C -0.807 176.499 177.300 0.011 0.000 1.215 114 P CA -0.024 63.079 63.100 0.006 0.000 0.780 114 P CB 0.414 32.117 31.700 0.005 0.000 0.898 115 L N 1.692 122.922 121.223 0.012 0.000 2.283 115 L HA 0.464 4.815 4.340 0.019 0.000 0.281 115 L C 0.546 177.424 176.870 0.013 0.000 1.033 115 L CA -0.945 53.904 54.840 0.015 0.000 0.848 115 L CB 0.782 42.850 42.059 0.016 0.000 1.226 115 L HN 0.403 nan 8.230 nan 0.000 0.429 116 A N 2.428 125.255 122.820 0.013 0.000 2.540 116 A HA 0.435 4.767 4.320 0.019 0.000 0.239 116 A C 1.281 178.872 177.584 0.012 0.000 1.061 116 A CA 0.828 52.872 52.037 0.012 0.000 0.758 116 A CB 0.034 19.040 19.000 0.010 0.000 0.991 116 A HN 1.134 nan 8.150 nan 0.000 0.502 117 G N 1.184 109.991 108.800 0.012 0.000 2.157 117 G HA2 -0.084 3.887 3.960 0.019 0.000 0.248 117 G HA3 -0.084 3.887 3.960 0.019 0.000 0.248 117 G C 0.408 175.317 174.900 0.016 0.000 0.979 117 G CA 1.058 46.165 45.100 0.012 0.000 0.650 117 G HN 2.295 nan 8.290 nan 0.000 0.529 118 T N -2.777 111.788 114.554 0.019 0.000 2.930 118 T HA 0.570 4.931 4.350 0.019 0.000 0.290 118 T C 0.111 174.829 174.700 0.030 0.000 1.052 118 T CA -0.151 61.964 62.100 0.025 0.000 1.017 118 T CB 1.840 70.720 68.868 0.021 0.000 1.137 118 T HN 0.176 nan 8.240 nan 0.000 0.511 119 N N 0.627 119.352 118.700 0.043 0.000 3.027 119 N HA 0.359 5.110 4.740 0.019 0.000 0.309 119 N C 1.281 176.804 175.510 0.023 0.000 1.222 119 N CA 0.679 53.755 53.050 0.044 0.000 1.187 119 N CB -0.931 37.595 38.487 0.064 0.000 1.458 119 N HN 1.113 nan 8.380 nan 0.000 0.535 120 G N 0.846 109.657 108.800 0.018 0.000 2.221 120 G HA2 -0.297 3.674 3.960 0.019 0.000 0.265 120 G HA3 -0.297 3.674 3.960 0.019 0.000 0.265 120 G C -0.145 174.759 174.900 0.007 0.000 1.041 120 G CA 0.068 45.174 45.100 0.010 0.000 0.807 120 G HN 0.563 nan 8.290 nan 0.000 0.502 121 E N -0.196 120.010 120.200 0.010 0.000 2.312 121 E HA 0.668 5.029 4.350 0.019 0.000 0.259 121 E C 0.895 177.499 176.600 0.007 0.000 1.122 121 E CA 0.145 56.549 56.400 0.007 0.000 0.922 121 E CB 0.915 30.621 29.700 0.010 0.000 1.109 121 E HN 0.456 nan 8.360 nan 0.000 0.442 122 T N -2.296 112.262 114.554 0.005 0.000 2.831 122 T HA 0.644 5.006 4.350 0.019 0.000 0.287 122 T C -0.276 174.433 174.700 0.015 0.000 1.070 122 T CA -0.778 61.326 62.100 0.006 0.000 1.010 122 T CB 1.949 70.815 68.868 -0.004 0.000 1.264 122 T HN 0.393 nan 8.240 nan 0.000 0.532 123 T N -0.748 113.819 114.554 0.021 0.000 2.787 123 T HA 0.654 5.016 4.350 0.019 0.000 0.297 123 T C -1.484 173.243 174.700 0.046 0.000 1.221 123 T CA -0.451 61.678 62.100 0.048 0.000 1.006 123 T CB 1.754 70.655 68.868 0.055 0.000 1.328 123 T HN 0.874 nan 8.240 nan 0.000 0.509 124 T N 2.393 117.013 114.554 0.109 0.000 2.841 124 T HA 0.564 4.926 4.350 0.019 0.000 0.283 124 T C -0.622 174.162 174.700 0.140 0.000 1.000 124 T CA -0.741 61.379 62.100 0.033 0.000 0.977 124 T CB 1.467 70.266 68.868 -0.114 0.000 0.979 124 T HN 0.693 nan 8.240 nan 0.000 0.446 125 Q N 1.009 120.791 119.800 -0.029 0.000 2.204 125 Q HA 0.757 5.109 4.340 0.019 0.000 0.254 125 Q C 0.475 176.434 176.000 -0.068 0.000 0.981 125 Q CA -1.024 54.813 55.803 0.057 0.000 0.897 125 Q CB 1.536 30.284 28.738 0.017 0.000 1.273 125 Q HN 0.852 nan 8.270 nan 0.000 0.464 126 G N 0.132 109.029 108.800 0.162 0.000 3.288 126 G HA2 -0.144 3.828 3.960 0.019 0.000 0.219 126 G HA3 -0.144 3.828 3.960 0.019 0.000 0.219 126 G C 0.501 175.639 174.900 0.396 0.000 0.944 126 G CA -0.034 45.163 45.100 0.161 0.000 0.854 126 G HN 0.504 nan 8.290 nan 0.000 0.632 127 L N 0.909 122.375 121.223 0.405 0.000 2.291 127 L HA 0.176 4.527 4.340 0.019 0.000 0.214 127 L C 0.339 177.296 176.870 0.146 0.000 1.120 127 L CA 0.408 55.398 54.840 0.250 0.000 0.799 127 L CB -0.328 41.824 42.059 0.154 0.000 0.925 127 L HN 0.029 nan 8.230 nan 0.000 0.446 128 D N 1.325 121.796 120.400 0.119 0.000 2.382 128 D HA 0.253 4.905 4.640 0.019 0.000 0.259 128 D C 1.245 177.579 176.300 0.057 0.000 1.224 128 D CA 1.103 55.145 54.000 0.071 0.000 0.894 128 D CB 0.791 41.623 40.800 0.052 0.000 1.127 128 D HN 0.281 nan 8.370 nan 0.000 0.487 129 G N 2.036 110.860 108.800 0.040 0.000 2.155 129 G HA2 -0.355 3.616 3.960 0.019 0.000 0.257 129 G HA3 -0.355 3.616 3.960 0.019 0.000 0.257 129 G C 1.048 175.964 174.900 0.027 0.000 0.983 129 G CA 0.481 45.594 45.100 0.021 0.000 0.676 129 G HN 0.501 nan 8.290 nan 0.000 0.528 130 L N 1.534 122.796 121.223 0.065 0.000 1.990 130 L HA -0.021 4.331 4.340 0.019 0.000 0.213 130 L C 2.879 179.778 176.870 0.048 0.000 1.072 130 L CA 3.267 58.163 54.840 0.094 0.000 0.755 130 L CB -1.109 41.041 42.059 0.152 0.000 0.889 130 L HN 0.539 nan 8.230 nan 0.000 0.432 131 S N -0.990 114.729 115.700 0.031 0.000 2.372 131 S HA -0.284 4.198 4.470 0.019 0.000 0.227 131 S C 1.885 176.478 174.600 -0.012 0.000 1.044 131 S CA 1.811 60.018 58.200 0.012 0.000 1.050 131 S CB -0.320 62.884 63.200 0.007 0.000 0.901 131 S HN 0.610 nan 8.310 nan 0.000 0.447 132 E N 0.799 120.985 120.200 -0.024 0.000 2.077 132 E HA -0.056 4.305 4.350 0.019 0.000 0.193 132 E C 2.405 178.942 176.600 -0.105 0.000 0.989 132 E CA 1.240 57.611 56.400 -0.049 0.000 0.800 132 E CB -0.246 29.429 29.700 -0.043 0.000 0.746 132 E HN 0.550 nan 8.360 nan 0.000 0.452 133 R N -0.404 120.012 120.500 -0.140 0.000 2.075 133 R HA -0.052 4.300 4.340 0.019 0.000 0.232 133 R C 2.427 178.477 176.300 -0.416 0.000 1.126 133 R CA 1.360 57.249 56.100 -0.353 0.000 0.963 133 R CB -0.681 29.457 30.300 -0.270 0.000 0.858 133 R HN 0.232 nan 8.270 nan 0.000 0.435 134 C N 0.210 119.452 119.300 -0.096 0.000 2.422 134 C HA -0.040 4.432 4.460 0.019 0.000 0.279 134 C C 2.903 177.908 174.990 0.026 0.000 1.305 134 C CA 0.751 59.802 59.018 0.056 0.000 1.757 134 C CB -0.882 26.911 27.740 0.087 0.000 1.962 134 C HN 0.602 nan 8.230 nan 0.000 0.499 135 A N -0.497 122.309 122.820 -0.023 0.000 1.930 135 A HA -0.203 4.128 4.320 0.019 0.000 0.217 135 A C 2.061 179.640 177.584 -0.008 0.000 1.175 135 A CA 1.853 53.886 52.037 -0.007 0.000 0.627 135 A CB -0.541 18.450 19.000 -0.015 0.000 0.815 135 A HN 0.556 nan 8.150 nan 0.000 0.443 136 Q N -1.108 118.651 119.800 -0.069 0.000 2.016 136 Q HA -0.133 4.218 4.340 0.019 0.000 0.200 136 Q C 1.782 177.817 176.000 0.060 0.000 0.978 136 Q CA 1.812 57.590 55.803 -0.042 0.000 0.833 136 Q CB -0.578 28.085 28.738 -0.124 0.000 0.895 136 Q HN 0.667 nan 8.270 nan 0.000 0.427 137 Y N 0.568 120.896 120.300 0.045 0.000 2.151 137 Y HA -0.230 4.331 4.550 0.020 0.000 0.284 137 Y C 2.240 178.127 175.900 -0.023 0.000 1.166 137 Y CA 1.607 59.702 58.100 -0.009 0.000 1.163 137 Y CB -0.811 37.639 38.460 -0.017 0.000 0.974 137 Y HN 0.120 nan 8.280 nan 0.000 0.511 138 K N 0.892 121.388 120.400 0.159 0.000 2.032 138 K HA -0.171 4.160 4.320 0.019 0.000 0.209 138 K C 1.833 178.472 176.600 0.065 0.000 1.048 138 K CA 1.756 58.096 56.287 0.089 0.000 0.927 138 K CB -0.239 32.303 32.500 0.069 0.000 0.712 138 K HN 0.204 nan 8.250 nan 0.000 0.441 139 K N 0.323 120.761 120.400 0.063 0.000 2.211 139 K HA -0.106 4.225 4.320 0.019 0.000 0.204 139 K C 0.659 177.293 176.600 0.057 0.000 1.047 139 K CA 1.396 57.714 56.287 0.052 0.000 0.935 139 K CB 0.005 32.534 32.500 0.049 0.000 0.728 139 K HN 0.254 nan 8.250 nan 0.000 0.452 140 D N -0.449 119.993 120.400 0.070 0.000 2.336 140 D HA 0.067 4.719 4.640 0.019 0.000 0.228 140 D C 0.811 177.100 176.300 -0.020 0.000 1.120 140 D CA 0.513 54.536 54.000 0.038 0.000 0.839 140 D CB 0.840 41.666 40.800 0.043 0.000 0.932 140 D HN 0.388 nan 8.370 nan 0.000 0.509 141 G N 0.757 109.557 108.800 0.001 0.000 2.157 141 G HA2 -0.202 3.769 3.960 0.019 0.000 0.248 141 G HA3 -0.202 3.769 3.960 0.019 0.000 0.248 141 G C 0.439 175.321 174.900 -0.031 0.000 0.979 141 G CA 0.032 45.125 45.100 -0.012 0.000 0.650 141 G HN 0.557 nan 8.290 nan 0.000 0.529 142 A N 0.039 122.834 122.820 -0.041 0.000 2.289 142 A HA 0.667 4.998 4.320 0.019 0.000 0.298 142 A C 0.688 178.265 177.584 -0.010 0.000 1.208 142 A CA 0.204 52.186 52.037 -0.092 0.000 0.845 142 A CB 0.577 19.478 19.000 -0.164 0.000 1.125 142 A HN 0.108 nan 8.150 nan 0.000 0.517 143 D N 0.943 121.361 120.400 0.031 0.000 2.441 143 D HA 0.220 4.872 4.640 0.019 0.000 0.210 143 D C -0.374 176.068 176.300 0.237 0.000 1.102 143 D CA 0.908 54.989 54.000 0.134 0.000 0.840 143 D CB 0.328 41.227 40.800 0.165 0.000 0.990 143 D HN 0.588 nan 8.370 nan 0.000 0.505 144 F N -0.422 119.532 119.950 0.006 0.000 2.645 144 F HA 0.757 5.297 4.527 0.021 0.000 0.310 144 F C -1.557 174.263 175.800 0.033 0.000 1.102 144 F CA -1.455 56.556 58.000 0.018 0.000 0.952 144 F CB 1.206 40.209 39.000 0.004 0.000 1.326 144 F HN -0.198 nan 8.300 nan 0.000 0.456 145 A N 2.198 125.095 122.820 0.128 0.000 2.430 145 A HA 0.813 5.144 4.320 0.019 0.000 0.300 145 A C -1.600 176.152 177.584 0.280 0.000 1.124 145 A CA -1.047 51.049 52.037 0.099 0.000 0.766 145 A CB 2.048 21.194 19.000 0.243 0.000 1.328 145 A HN 0.971 nan 8.150 nan 0.000 0.424 146 K N 0.818 121.332 120.400 0.190 0.000 2.397 146 K HA 0.457 4.789 4.320 0.019 0.000 0.253 146 K C -1.941 174.686 176.600 0.044 0.000 0.932 146 K CA -0.412 55.971 56.287 0.161 0.000 0.795 146 K CB 1.584 34.134 32.500 0.082 0.000 1.159 146 K HN 0.744 nan 8.250 nan 0.000 0.424 147 W N 6.162 127.245 121.300 -0.362 0.000 2.900 147 W HA 0.390 5.061 4.660 0.018 0.000 0.336 147 W C -1.731 174.584 176.519 -0.341 0.000 1.064 147 W CA -0.699 56.285 57.345 -0.601 0.000 1.237 147 W CB 1.526 30.029 29.460 -1.595 0.000 1.391 147 W HN 0.710 nan 8.180 nan 0.000 0.468 148 R N 5.419 125.777 120.500 -0.238 0.000 2.437 148 R HA 0.647 4.999 4.340 0.019 0.000 0.310 148 R C -1.485 174.760 176.300 -0.091 0.000 0.955 148 R CA -0.124 55.922 56.100 -0.090 0.000 0.851 148 R CB 1.083 31.323 30.300 -0.099 0.000 1.161 148 R HN 0.446 nan 8.270 nan 0.000 0.446 149 C N 4.237 123.565 119.300 0.048 0.000 2.417 149 C HA 0.536 5.007 4.460 0.019 0.000 0.324 149 C C -0.242 174.757 174.990 0.015 0.000 1.240 149 C CA -0.693 58.359 59.018 0.056 0.000 1.632 149 C CB 1.445 29.258 27.740 0.121 0.000 2.241 149 C HN 0.553 nan 8.230 nan 0.000 0.499 150 V N 4.662 124.575 119.914 -0.001 0.000 2.483 150 V HA 0.652 4.783 4.120 0.019 0.000 0.295 150 V C -0.238 175.853 176.094 -0.005 0.000 1.035 150 V CA -0.311 61.985 62.300 -0.006 0.000 0.896 150 V CB 1.378 33.193 31.823 -0.015 0.000 0.986 150 V HN 0.701 nan 8.190 nan 0.000 0.447 151 L N 4.546 125.762 121.223 -0.011 0.000 2.393 151 L HA 0.737 5.089 4.340 0.019 0.000 0.260 151 L C -0.487 176.363 176.870 -0.033 0.000 1.002 151 L CA -0.619 54.210 54.840 -0.019 0.000 0.818 151 L CB 2.303 44.349 42.059 -0.021 0.000 1.369 151 L HN 0.756 nan 8.230 nan 0.000 0.412 152 K N 1.131 121.506 120.400 -0.042 0.000 2.469 152 K HA 0.717 5.049 4.320 0.019 0.000 0.254 152 K C -1.501 175.042 176.600 -0.095 0.000 0.939 152 K CA -0.678 55.571 56.287 -0.063 0.000 0.812 152 K CB 2.325 34.801 32.500 -0.041 0.000 1.301 152 K HN 0.451 nan 8.250 nan 0.000 0.433 153 I N 2.092 122.559 120.570 -0.172 0.000 2.315 153 I HA 0.505 4.686 4.170 0.019 0.000 0.291 153 I C 0.329 176.345 176.117 -0.168 0.000 1.006 153 I CA -0.133 61.023 61.300 -0.241 0.000 1.265 153 I CB 1.446 39.099 38.000 -0.578 0.000 1.387 153 I HN 0.976 nan 8.210 nan 0.000 0.475 154 G N 3.724 112.459 108.800 -0.108 0.000 2.634 154 G HA2 0.296 4.267 3.960 0.019 0.000 0.309 154 G HA3 0.296 4.267 3.960 0.019 0.000 0.309 154 G C 0.083 174.921 174.900 -0.103 0.000 1.299 154 G CA -0.374 44.674 45.100 -0.086 0.000 0.798 154 G HN 0.500 nan 8.290 nan 0.000 0.490 155 E N 0.156 120.249 120.200 -0.178 0.000 2.108 155 E HA -0.197 4.165 4.350 0.019 0.000 0.203 155 E C 0.830 177.199 176.600 -0.385 0.000 1.022 155 E CA 2.367 58.556 56.400 -0.351 0.000 0.823 155 E CB -0.255 29.105 29.700 -0.566 0.000 0.744 155 E HN 0.447 nan 8.360 nan 0.000 0.456 156 H N -0.698 118.371 119.070 -0.001 0.000 2.750 156 H HA 0.390 4.958 4.556 0.019 0.000 0.239 156 H C -0.524 174.802 175.328 -0.003 0.000 1.210 156 H CA 0.245 56.294 56.048 0.002 0.000 0.936 156 H CB -0.070 29.694 29.762 0.003 0.000 2.074 156 H HN 0.239 nan 8.280 nan 0.000 0.622 157 T N -0.828 113.753 114.554 0.046 0.000 2.909 157 T HA 0.467 4.828 4.350 0.019 0.000 0.299 157 T C -3.226 171.466 174.700 -0.013 0.000 1.073 157 T CA -2.145 59.965 62.100 0.016 0.000 0.999 157 T CB 3.468 72.331 68.868 -0.008 0.000 1.098 157 T HN -0.140 nan 8.240 nan 0.000 0.477 158 P HA 0.301 nan 4.420 nan 0.000 0.284 158 P C -0.045 177.264 177.300 0.015 0.000 1.253 158 P CA -0.331 62.766 63.100 -0.004 0.000 0.800 158 P CB 1.126 32.814 31.700 -0.019 0.000 0.961 159 S N 1.467 117.180 115.700 0.021 0.000 2.669 159 S HA 0.436 4.918 4.470 0.019 0.000 0.270 159 S C 1.572 176.180 174.600 0.014 0.000 1.225 159 S CA -0.083 58.133 58.200 0.025 0.000 0.991 159 S CB 0.608 63.825 63.200 0.029 0.000 0.987 159 S HN 0.494 nan 8.310 nan 0.000 0.552 160 A N 0.447 123.274 122.820 0.013 0.000 1.933 160 A HA -0.029 4.303 4.320 0.019 0.000 0.218 160 A C 2.006 179.593 177.584 0.006 0.000 1.175 160 A CA 1.575 53.616 52.037 0.007 0.000 0.628 160 A CB -1.040 17.965 19.000 0.008 0.000 0.814 160 A HN 0.915 nan 8.150 nan 0.000 0.444 161 L N -0.186 121.041 121.223 0.008 0.000 1.994 161 L HA -0.039 4.313 4.340 0.019 0.000 0.208 161 L C 2.666 179.541 176.870 0.008 0.000 1.071 161 L CA 2.353 57.198 54.840 0.009 0.000 0.745 161 L CB -1.054 41.011 42.059 0.011 0.000 0.892 161 L HN 0.324 nan 8.230 nan 0.000 0.431 162 A N -0.014 122.811 122.820 0.009 0.000 1.865 162 A HA -0.224 4.107 4.320 0.019 0.000 0.217 162 A C 2.295 179.880 177.584 0.002 0.000 1.191 162 A CA 2.344 54.386 52.037 0.008 0.000 0.623 162 A CB -1.043 17.961 19.000 0.007 0.000 0.826 162 A HN 0.546 nan 8.150 nan 0.000 0.444 163 I N -0.853 119.715 120.570 -0.004 0.000 2.118 163 I HA -0.345 3.836 4.170 0.019 0.000 0.241 163 I C 2.789 178.898 176.117 -0.015 0.000 1.070 163 I CA 2.165 63.457 61.300 -0.013 0.000 1.327 163 I CB -0.354 37.636 38.000 -0.017 0.000 1.034 163 I HN 0.507 nan 8.210 nan 0.000 0.405 164 M N 0.267 119.862 119.600 -0.008 0.000 2.117 164 M HA -0.228 4.264 4.480 0.019 0.000 0.262 164 M C 2.271 178.566 176.300 -0.007 0.000 1.065 164 M CA 1.843 57.139 55.300 -0.006 0.000 1.114 164 M CB -0.215 32.386 32.600 0.002 0.000 1.361 164 M HN 0.164 nan 8.290 nan 0.000 0.408 165 E N 1.070 121.271 120.200 0.001 0.000 2.007 165 E HA -0.175 4.187 4.350 0.019 0.000 0.194 165 E C 1.684 178.285 176.600 0.001 0.000 0.999 165 E CA 1.474 57.878 56.400 0.007 0.000 0.811 165 E CB -0.666 29.046 29.700 0.019 0.000 0.762 165 E HN 0.613 nan 8.360 nan 0.000 0.450 166 N N 0.682 119.387 118.700 0.008 0.000 2.104 166 N HA -0.180 4.572 4.740 0.019 0.000 0.190 166 N C 1.801 177.288 175.510 -0.038 0.000 1.024 166 N CA 1.414 54.474 53.050 0.016 0.000 0.853 166 N CB -0.245 38.258 38.487 0.026 0.000 1.008 166 N HN 0.139 nan 8.380 nan 0.000 0.424 167 A N 1.328 124.114 122.820 -0.056 0.000 1.940 167 A HA -0.199 4.132 4.320 0.019 0.000 0.219 167 A C 2.122 179.618 177.584 -0.146 0.000 1.176 167 A CA 1.850 53.827 52.037 -0.100 0.000 0.631 167 A CB -0.751 18.202 19.000 -0.078 0.000 0.814 167 A HN 0.399 nan 8.150 nan 0.000 0.446 168 N N -0.771 117.862 118.700 -0.113 0.000 2.207 168 N HA -0.088 4.663 4.740 0.019 0.000 0.182 168 N C 1.485 176.853 175.510 -0.237 0.000 1.020 168 N CA 1.311 54.270 53.050 -0.152 0.000 0.858 168 N CB -0.198 38.270 38.487 -0.031 0.000 0.991 168 N HN 0.115 nan 8.380 nan 0.000 0.427 169 V N 0.381 120.201 119.914 -0.157 0.000 2.515 169 V HA -0.069 4.063 4.120 0.019 0.000 0.250 169 V C 1.997 177.833 176.094 -0.430 0.000 1.058 169 V CA 1.189 63.373 62.300 -0.193 0.000 1.064 169 V CB -0.357 31.463 31.823 -0.005 0.000 0.675 169 V HN 0.364 nan 8.190 nan 0.000 0.461 170 L N -0.117 120.882 121.223 -0.372 0.000 2.056 170 L HA -0.082 4.269 4.340 0.019 0.000 0.207 170 L C 2.717 179.393 176.870 -0.323 0.000 1.078 170 L CA 1.613 56.210 54.840 -0.405 0.000 0.749 170 L CB -0.710 41.215 42.059 -0.225 0.000 0.901 170 L HN 0.399 nan 8.230 nan 0.000 0.433 171 A N -0.469 122.107 122.820 -0.407 0.000 1.972 171 A HA -0.172 4.160 4.320 0.019 0.000 0.219 171 A C 2.342 179.619 177.584 -0.513 0.000 1.169 171 A CA 1.189 52.917 52.037 -0.514 0.000 0.635 171 A CB -0.339 18.169 19.000 -0.821 0.000 0.810 171 A HN 0.240 nan 8.150 nan 0.000 0.446 172 R N -1.338 118.873 120.500 -0.482 0.000 2.062 172 R HA -0.131 4.220 4.340 0.019 0.000 0.231 172 R C 2.142 178.291 176.300 -0.253 0.000 1.136 172 R CA 1.759 57.697 56.100 -0.270 0.000 0.948 172 R CB -1.276 28.906 30.300 -0.197 0.000 0.845 172 R HN 0.784 nan 8.270 nan 0.000 0.430 173 Y N 1.283 121.255 120.300 -0.547 0.000 2.165 173 Y HA -0.202 4.359 4.550 0.018 0.000 0.286 173 Y C 2.149 177.884 175.900 -0.274 0.000 1.155 173 Y CA 1.474 59.250 58.100 -0.540 0.000 1.164 173 Y CB -0.495 37.284 38.460 -1.136 0.000 0.978 173 Y HN 0.052 nan 8.280 nan 0.000 0.513 174 A N -0.108 122.307 122.820 -0.676 0.000 1.858 174 A HA -0.202 4.129 4.320 0.019 0.000 0.216 174 A C 2.536 179.920 177.584 -0.332 0.000 1.190 174 A CA 2.084 53.756 52.037 -0.609 0.000 0.617 174 A CB -1.639 17.156 19.000 -0.342 0.000 0.827 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 S N -0.298 115.280 115.700 -0.203 0.000 2.369 175 S HA -0.203 4.278 4.470 0.019 0.000 0.225 175 S C 1.924 176.474 174.600 -0.083 0.000 1.043 175 S CA 1.797 59.949 58.200 -0.080 0.000 1.074 175 S CB -0.605 62.593 63.200 -0.002 0.000 0.962 175 S HN 0.452 nan 8.310 nan 0.000 0.433 176 I N 0.867 121.376 120.570 -0.102 0.000 2.151 176 I HA -0.283 3.899 4.170 0.019 0.000 0.243 176 I C 2.641 178.713 176.117 -0.076 0.000 1.080 176 I CA 1.219 62.480 61.300 -0.065 0.000 1.339 176 I CB -0.614 37.361 38.000 -0.041 0.000 1.039 176 I HN 0.446 nan 8.210 nan 0.000 0.409 177 C N 0.387 119.589 119.300 -0.162 0.000 2.393 177 C HA -0.222 4.250 4.460 0.019 0.000 0.276 177 C C 2.861 177.811 174.990 -0.067 0.000 1.215 177 C CA 1.116 60.049 59.018 -0.142 0.000 1.743 177 C CB -1.176 26.376 27.740 -0.313 0.000 2.044 177 C HN 0.529 nan 8.230 nan 0.000 0.464 178 Q N -0.308 119.451 119.800 -0.068 0.000 2.170 178 Q HA -0.205 4.146 4.340 0.019 0.000 0.203 178 Q C 2.293 178.290 176.000 -0.006 0.000 0.976 178 Q CA 1.098 56.894 55.803 -0.012 0.000 0.858 178 Q CB -0.268 28.479 28.738 0.015 0.000 0.907 178 Q HN 0.684 nan 8.270 nan 0.000 0.433 179 Q N 0.497 120.289 119.800 -0.012 0.000 2.224 179 Q HA -0.087 4.264 4.340 0.019 0.000 0.203 179 Q C 0.426 176.426 176.000 -0.000 0.000 0.970 179 Q CA 1.116 56.916 55.803 -0.006 0.000 0.865 179 Q CB -0.113 28.622 28.738 -0.004 0.000 0.922 179 Q HN 0.500 nan 8.270 nan 0.000 0.445 180 N N -0.607 118.095 118.700 0.004 0.000 2.321 180 N HA 0.256 5.007 4.740 0.019 0.000 0.242 180 N C 0.248 175.774 175.510 0.027 0.000 1.141 180 N CA 0.317 53.377 53.050 0.016 0.000 0.864 180 N CB 0.961 39.461 38.487 0.023 0.000 1.100 180 N HN 0.200 nan 8.380 nan 0.000 0.510 181 G N 1.052 109.866 108.800 0.023 0.000 2.283 181 G HA2 -0.249 3.723 3.960 0.019 0.000 0.280 181 G HA3 -0.249 3.723 3.960 0.019 0.000 0.280 181 G C -0.196 174.737 174.900 0.054 0.000 1.029 181 G CA 0.083 45.204 45.100 0.036 0.000 0.840 181 G HN 0.279 nan 8.290 nan 0.000 0.505 182 I N 0.268 120.868 120.570 0.050 0.000 2.404 182 I HA 0.339 4.520 4.170 0.019 0.000 0.293 182 I C 0.632 176.787 176.117 0.062 0.000 0.992 182 I CA -1.081 60.261 61.300 0.071 0.000 1.149 182 I CB 1.805 39.848 38.000 0.072 0.000 1.315 182 I HN -0.146 nan 8.210 nan 0.000 0.446 183 V N 8.834 128.818 119.914 0.116 0.000 2.408 183 V HA 0.217 4.349 4.120 0.019 0.000 0.267 183 V C -1.953 174.211 176.094 0.116 0.000 1.047 183 V CA -1.233 61.127 62.300 0.099 0.000 0.937 183 V CB 1.046 32.929 31.823 0.101 0.000 0.999 183 V HN 0.563 nan 8.190 nan 0.000 0.472 184 P HA 0.386 nan 4.420 nan 0.000 0.292 184 P C -0.695 176.693 177.300 0.147 0.000 1.287 184 P CA -0.318 62.791 63.100 0.015 0.000 0.800 184 P CB 1.392 32.849 31.700 -0.406 0.000 0.945 185 I N 3.744 124.498 120.570 0.306 0.000 2.307 185 I HA 0.167 4.349 4.170 0.019 0.000 0.289 185 I C 0.299 176.564 176.117 0.245 0.000 1.021 185 I CA -0.986 60.432 61.300 0.196 0.000 1.224 185 I CB 1.546 39.661 38.000 0.191 0.000 1.376 185 I HN 0.016 nan 8.210 nan 0.000 0.470 186 V N 6.728 126.724 119.914 0.137 0.000 2.408 186 V HA 0.110 4.242 4.120 0.019 0.000 0.267 186 V C 0.442 176.553 176.094 0.028 0.000 1.047 186 V CA -0.284 62.077 62.300 0.101 0.000 0.937 186 V CB 0.973 32.778 31.823 -0.030 0.000 0.999 186 V HN 0.710 nan 8.190 nan 0.000 0.472 187 E N 8.299 128.529 120.200 0.050 0.000 2.121 187 E HA 0.335 4.696 4.350 0.019 0.000 0.255 187 E C -2.539 174.077 176.600 0.028 0.000 0.906 187 E CA -1.962 54.458 56.400 0.032 0.000 0.745 187 E CB 1.545 31.272 29.700 0.045 0.000 1.155 187 E HN 0.458 nan 8.360 nan 0.000 0.424 188 P HA 0.174 nan 4.420 nan 0.000 0.238 188 P C -0.886 176.418 177.300 0.005 0.000 1.758 188 P CA -0.318 62.781 63.100 -0.003 0.000 1.142 188 P CB 0.315 31.995 31.700 -0.033 0.000 1.722 189 E N 3.996 124.204 120.200 0.013 0.000 2.129 189 E HA 0.212 4.573 4.350 0.019 0.000 0.283 189 E C -0.529 176.072 176.600 0.002 0.000 1.080 189 E CA -0.521 55.888 56.400 0.016 0.000 0.867 189 E CB 0.265 29.977 29.700 0.020 0.000 1.056 189 E HN 0.398 nan 8.360 nan 0.000 0.404 190 I N 6.595 127.165 120.570 -0.001 0.000 2.297 190 I HA 0.126 4.308 4.170 0.019 0.000 0.291 190 I C 0.154 176.257 176.117 -0.024 0.000 1.033 190 I CA -0.608 60.679 61.300 -0.022 0.000 1.253 190 I CB 0.677 38.660 38.000 -0.029 0.000 1.396 190 I HN 0.476 nan 8.210 nan 0.000 0.476 191 L N 8.956 130.159 121.223 -0.033 0.000 2.490 191 L HA 0.087 4.438 4.340 0.019 0.000 0.274 191 L C -1.081 175.762 176.870 -0.045 0.000 1.201 191 L CA -0.958 53.860 54.840 -0.037 0.000 0.869 191 L CB 0.235 42.278 42.059 -0.026 0.000 1.123 191 L HN 0.459 nan 8.230 nan 0.000 0.484 192 P HA 0.017 nan 4.420 nan 0.000 0.253 192 P C -0.349 176.821 177.300 -0.215 0.000 1.260 192 P CA -0.023 62.941 63.100 -0.227 0.000 0.800 192 P CB 0.154 31.474 31.700 -0.634 0.000 1.162 193 D N 1.040 121.402 120.400 -0.064 0.000 2.399 193 D HA 0.389 5.040 4.640 0.019 0.000 0.241 193 D C 1.342 177.703 176.300 0.102 0.000 1.133 193 D CA 1.176 55.177 54.000 0.001 0.000 0.890 193 D CB 0.478 41.288 40.800 0.017 0.000 1.201 193 D HN 0.188 nan 8.370 nan 0.000 0.432 194 G N 1.465 110.275 108.800 0.017 0.000 2.555 194 G HA2 -0.072 3.900 3.960 0.019 0.000 0.686 194 G HA3 -0.072 3.900 3.960 0.019 0.000 0.686 194 G C -0.395 174.452 174.900 -0.088 0.000 1.275 194 G CA -0.221 44.911 45.100 0.052 0.000 0.871 194 G HN 0.542 nan 8.290 nan 0.000 0.603 195 D N -1.084 119.279 120.400 -0.063 0.000 2.395 195 D HA 0.142 4.794 4.640 0.019 0.000 0.226 195 D C 1.042 177.284 176.300 -0.097 0.000 1.146 195 D CA 0.211 54.132 54.000 -0.132 0.000 0.830 195 D CB -0.272 40.473 40.800 -0.092 0.000 0.958 195 D HN 0.848 nan 8.370 nan 0.000 0.501 196 H N 0.356 119.392 119.070 -0.056 0.000 2.764 196 H HA 0.183 4.751 4.556 0.019 0.000 0.341 196 H C 0.164 175.477 175.328 -0.025 0.000 1.072 196 H CA -0.465 55.561 56.048 -0.036 0.000 1.444 196 H CB 0.786 30.524 29.762 -0.040 0.000 1.458 196 H HN 0.112 nan 8.280 nan 0.000 0.572 197 D N 2.756 123.181 120.400 0.041 0.000 2.398 197 D HA -0.095 4.556 4.640 0.019 0.000 0.264 197 D C 1.393 177.663 176.300 -0.049 0.000 1.263 197 D CA -0.761 53.253 54.000 0.023 0.000 1.037 197 D CB 0.681 41.569 40.800 0.145 0.000 1.101 197 D HN 0.471 nan 8.370 nan 0.000 0.551 198 L N -0.522 120.560 121.223 -0.236 0.000 2.093 198 L HA -0.105 4.246 4.340 0.019 0.000 0.208 198 L C 1.989 178.804 176.870 -0.091 0.000 1.085 198 L CA 1.679 56.320 54.840 -0.332 0.000 0.755 198 L CB -0.621 40.962 42.059 -0.793 0.000 0.904 198 L HN 0.219 nan 8.230 nan 0.000 0.435 199 K N -0.338 120.053 120.400 -0.014 0.000 2.097 199 K HA -0.100 4.231 4.320 0.019 0.000 0.205 199 K C 2.216 178.859 176.600 0.072 0.000 1.050 199 K CA 1.101 57.411 56.287 0.039 0.000 0.938 199 K CB -0.526 32.001 32.500 0.046 0.000 0.718 199 K HN 0.350 nan 8.250 nan 0.000 0.442 200 R N 0.421 120.969 120.500 0.079 0.000 2.073 200 R HA -0.110 4.241 4.340 0.019 0.000 0.234 200 R C 2.521 178.888 176.300 0.112 0.000 1.134 200 R CA 1.388 57.548 56.100 0.100 0.000 0.952 200 R CB -0.780 29.587 30.300 0.111 0.000 0.850 200 R HN 0.269 nan 8.270 nan 0.000 0.433 201 C N 0.870 120.244 119.300 0.123 0.000 2.425 201 C HA -0.119 4.352 4.460 0.019 0.000 0.277 201 C C 2.773 177.800 174.990 0.061 0.000 1.280 201 C CA 1.029 60.095 59.018 0.081 0.000 1.744 201 C CB -0.769 27.041 27.740 0.118 0.000 1.989 201 C HN 0.494 nan 8.230 nan 0.000 0.491 202 Q N -1.460 118.383 119.800 0.072 0.000 2.050 202 Q HA -0.232 4.120 4.340 0.019 0.000 0.202 202 Q C 2.105 178.169 176.000 0.108 0.000 0.980 202 Q CA 2.061 57.910 55.803 0.077 0.000 0.840 202 Q CB -0.494 28.289 28.738 0.075 0.000 0.898 202 Q HN 0.833 nan 8.270 nan 0.000 0.424 203 Y N 0.415 120.720 120.300 0.008 0.000 2.097 203 Y HA -0.268 4.293 4.550 0.018 0.000 0.282 203 Y C 2.083 177.984 175.900 0.002 0.000 1.152 203 Y CA 1.800 59.905 58.100 0.009 0.000 1.136 203 Y CB -0.457 38.008 38.460 0.008 0.000 0.975 203 Y HN -0.042 nan 8.280 nan 0.000 0.498 204 V N -0.660 119.293 119.914 0.065 0.000 2.287 204 V HA -0.358 3.773 4.120 0.019 0.000 0.248 204 V C 2.280 178.333 176.094 -0.069 0.000 1.053 204 V CA 2.482 64.759 62.300 -0.038 0.000 1.027 204 V CB -1.308 30.503 31.823 -0.021 0.000 0.646 204 V HN 0.467 nan 8.190 nan 0.000 0.447 205 T N -0.500 114.038 114.554 -0.027 0.000 2.737 205 T HA -0.249 4.112 4.350 0.019 0.000 0.269 205 T C 1.817 176.500 174.700 -0.027 0.000 1.040 205 T CA 1.887 63.978 62.100 -0.014 0.000 1.142 205 T CB -0.263 68.617 68.868 0.019 0.000 0.861 205 T HN 0.603 nan 8.240 nan 0.000 0.456 206 E N 0.421 120.590 120.200 -0.052 0.000 2.051 206 E HA -0.128 4.233 4.350 0.019 0.000 0.192 206 E C 2.382 178.922 176.600 -0.099 0.000 0.991 206 E CA 1.014 57.376 56.400 -0.063 0.000 0.799 206 E CB -0.016 29.637 29.700 -0.079 0.000 0.748 206 E HN 0.186 nan 8.360 nan 0.000 0.449 207 K N 0.190 120.476 120.400 -0.190 0.000 2.057 207 K HA -0.098 4.233 4.320 0.019 0.000 0.207 207 K C 1.991 178.538 176.600 -0.089 0.000 1.049 207 K CA 0.683 56.864 56.287 -0.177 0.000 0.931 207 K CB -0.494 31.841 32.500 -0.275 0.000 0.714 207 K HN -0.009 nan 8.250 nan 0.000 0.440 208 V N 0.968 120.840 119.914 -0.071 0.000 2.295 208 V HA -0.212 3.920 4.120 0.019 0.000 0.246 208 V C 2.177 178.257 176.094 -0.023 0.000 1.049 208 V CA 1.587 63.861 62.300 -0.044 0.000 1.024 208 V CB -0.495 31.305 31.823 -0.038 0.000 0.648 208 V HN 0.207 nan 8.190 nan 0.000 0.447 209 L N 0.117 121.342 121.223 0.004 0.000 2.131 209 L HA -0.132 4.220 4.340 0.019 0.000 0.210 209 L C 2.708 179.658 176.870 0.134 0.000 1.092 209 L CA 1.319 56.204 54.840 0.075 0.000 0.759 209 L CB -0.731 41.398 42.059 0.116 0.000 0.903 209 L HN 0.377 nan 8.230 nan 0.000 0.435 210 A N 0.032 122.890 122.820 0.064 0.000 1.933 210 A HA -0.147 4.184 4.320 0.019 0.000 0.218 210 A C 2.517 180.132 177.584 0.052 0.000 1.175 210 A CA 1.665 53.740 52.037 0.064 0.000 0.628 210 A CB -0.536 18.469 19.000 0.009 0.000 0.814 210 A HN 0.399 nan 8.150 nan 0.000 0.444 211 A N -0.619 122.207 122.820 0.010 0.000 1.897 211 A HA 0.083 4.414 4.320 0.019 0.000 0.215 211 A C 2.213 179.777 177.584 -0.033 0.000 1.181 211 A CA 1.524 53.555 52.037 -0.009 0.000 0.620 211 A CB -0.878 18.107 19.000 -0.025 0.000 0.821 211 A HN 0.328 nan 8.150 nan 0.000 0.443 212 V N -1.231 118.641 119.914 -0.070 0.000 2.231 212 V HA -0.326 3.805 4.120 0.019 0.000 0.248 212 V C 2.373 178.309 176.094 -0.264 0.000 1.054 212 V CA 2.271 64.448 62.300 -0.205 0.000 1.015 212 V CB -1.087 30.548 31.823 -0.314 0.000 0.638 212 V HN 0.692 nan 8.190 nan 0.000 0.444 213 Y N -0.040 120.237 120.300 -0.037 0.000 2.421 213 Y HA -0.160 4.402 4.550 0.019 0.000 0.292 213 Y C 2.405 178.298 175.900 -0.011 0.000 1.136 213 Y CA 1.601 59.684 58.100 -0.027 0.000 1.255 213 Y CB -0.218 38.227 38.460 -0.024 0.000 0.991 213 Y HN 0.167 nan 8.280 nan 0.000 0.552 214 K N 0.856 121.315 120.400 0.098 0.000 2.103 214 K HA -0.037 4.295 4.320 0.019 0.000 0.204 214 K C 2.111 178.736 176.600 0.041 0.000 1.052 214 K CA 1.267 57.593 56.287 0.066 0.000 0.945 214 K CB -0.533 31.994 32.500 0.045 0.000 0.722 214 K HN 0.139 nan 8.250 nan 0.000 0.443 215 A N 0.889 123.711 122.820 0.003 0.000 1.877 215 A HA -0.079 4.252 4.320 0.019 0.000 0.216 215 A C 2.215 179.805 177.584 0.011 0.000 1.186 215 A CA 1.546 53.584 52.037 0.003 0.000 0.620 215 A CB -0.737 18.212 19.000 -0.086 0.000 0.822 215 A HN 0.310 nan 8.150 nan 0.000 0.443 216 L N -0.590 120.597 121.223 -0.061 0.000 2.079 216 L HA -0.179 4.172 4.340 0.019 0.000 0.210 216 L C 2.935 179.834 176.870 0.048 0.000 1.081 216 L CA 1.575 56.388 54.840 -0.045 0.000 0.752 216 L CB -0.516 41.494 42.059 -0.082 0.000 0.896 216 L HN 0.536 nan 8.230 nan 0.000 0.433 217 S N -0.212 115.530 115.700 0.070 0.000 2.356 217 S HA -0.202 4.279 4.470 0.019 0.000 0.223 217 S C 1.635 176.256 174.600 0.035 0.000 1.032 217 S CA 1.584 59.835 58.200 0.084 0.000 1.005 217 S CB -0.197 63.056 63.200 0.088 0.000 0.867 217 S HN 0.402 nan 8.310 nan 0.000 0.449 218 D N 0.590 120.994 120.400 0.007 0.000 2.149 218 D HA -0.104 4.547 4.640 0.019 0.000 0.198 218 D C 1.447 177.511 176.300 -0.394 0.000 0.990 218 D CA 1.173 55.106 54.000 -0.112 0.000 0.839 218 D CB -0.601 40.175 40.800 -0.040 0.000 0.948 218 D HN 0.637 nan 8.370 nan 0.000 0.460 219 H N -0.041 118.849 119.070 -0.300 0.000 2.543 219 H HA 0.002 4.569 4.556 0.019 0.000 0.269 219 H C -0.012 175.144 175.328 -0.287 0.000 1.005 219 H CA 0.307 56.156 56.048 -0.332 0.000 1.146 219 H CB 0.092 29.753 29.762 -0.168 0.000 1.353 219 H HN 0.292 nan 8.280 nan 0.000 0.595 220 H N -0.823 118.309 119.070 0.102 0.000 2.819 220 H HA -0.145 4.422 4.556 0.019 0.000 0.315 220 H C 0.125 175.511 175.328 0.097 0.000 1.242 220 H CA 0.294 56.392 56.048 0.084 0.000 1.157 220 H CB -2.204 27.596 29.762 0.063 0.000 1.451 220 H HN 0.275 nan 8.280 nan 0.000 0.430 221 I N 0.712 121.380 120.570 0.164 0.000 2.474 221 I HA -0.030 4.152 4.170 0.019 0.000 0.287 221 I C 1.160 177.388 176.117 0.185 0.000 1.048 221 I CA -0.476 60.904 61.300 0.133 0.000 1.383 221 I CB 0.008 38.036 38.000 0.047 0.000 1.412 221 I HN 0.142 nan 8.210 nan 0.000 0.531 222 Y N 6.564 126.890 120.300 0.044 0.000 2.585 222 Y HA 0.186 4.748 4.550 0.021 0.000 0.354 222 Y C 0.925 176.852 175.900 0.045 0.000 1.024 222 Y CA -0.164 57.963 58.100 0.045 0.000 1.321 222 Y CB 0.434 38.914 38.460 0.033 0.000 1.151 222 Y HN 0.491 nan 8.280 nan 0.000 0.525 223 L N 3.408 124.537 121.223 -0.157 0.000 2.191 223 L HA -0.185 4.167 4.340 0.019 0.000 0.212 223 L C 1.504 178.200 176.870 -0.291 0.000 1.103 223 L CA 1.248 56.001 54.840 -0.146 0.000 0.769 223 L CB -0.113 41.925 42.059 -0.035 0.000 0.908 223 L HN 0.520 nan 8.230 nan 0.000 0.438 224 E N 0.110 119.918 120.200 -0.654 0.000 2.347 224 E HA -0.074 4.288 4.350 0.019 0.000 0.196 224 E C 1.675 178.091 176.600 -0.305 0.000 1.008 224 E CA 0.856 56.957 56.400 -0.499 0.000 0.852 224 E CB -0.094 29.251 29.700 -0.591 0.000 0.783 224 E HN 0.374 nan 8.360 nan 0.000 0.505 225 G N 0.631 109.259 108.800 -0.287 0.000 3.820 225 G HA2 0.163 4.134 3.960 0.019 0.000 0.293 225 G HA3 0.163 4.134 3.960 0.019 0.000 0.293 225 G C -0.175 174.719 174.900 -0.010 0.000 1.152 225 G CA 0.054 45.165 45.100 0.019 0.000 0.921 225 G HN 0.176 nan 8.290 nan 0.000 0.544 226 T N -1.978 112.534 114.554 -0.071 0.000 2.896 226 T HA 0.755 5.116 4.350 0.019 0.000 0.297 226 T C -0.795 173.855 174.700 -0.084 0.000 1.108 226 T CA -0.815 61.253 62.100 -0.055 0.000 1.004 226 T CB 2.382 71.226 68.868 -0.040 0.000 1.159 226 T HN -0.038 nan 8.240 nan 0.000 0.499 227 L N 1.376 122.555 121.223 -0.073 0.000 2.354 227 L HA 0.722 5.074 4.340 0.019 0.000 0.264 227 L C -1.283 175.530 176.870 -0.096 0.000 1.008 227 L CA -1.383 53.385 54.840 -0.120 0.000 0.819 227 L CB 2.147 44.119 42.059 -0.145 0.000 1.339 227 L HN 0.575 nan 8.230 nan 0.000 0.420 228 L N 2.525 123.655 121.223 -0.155 0.000 2.313 228 L HA 0.417 4.769 4.340 0.019 0.000 0.283 228 L C -0.402 176.356 176.870 -0.186 0.000 1.013 228 L CA -0.139 54.614 54.840 -0.145 0.000 0.816 228 L CB 1.287 43.251 42.059 -0.159 0.000 1.236 228 L HN 0.533 nan 8.230 nan 0.000 0.419 229 K N 7.389 127.724 120.400 -0.109 0.000 2.533 229 K HA 0.470 4.802 4.320 0.019 0.000 0.207 229 K C -2.651 173.926 176.600 -0.039 0.000 1.052 229 K CA -1.598 54.640 56.287 -0.082 0.000 1.030 229 K CB 0.715 33.210 32.500 -0.008 0.000 1.522 229 K HN 0.441 nan 8.250 nan 0.000 0.543 230 P HA 0.124 nan 4.420 nan 0.000 0.297 230 P C -1.155 176.231 177.300 0.144 0.000 1.307 230 P CA -0.526 62.585 63.100 0.018 0.000 0.773 230 P CB 0.736 32.426 31.700 -0.017 0.000 1.265 231 N N -0.398 118.392 118.700 0.151 0.000 2.466 231 N HA 0.285 5.036 4.740 0.019 0.000 0.294 231 N C -0.158 175.486 175.510 0.224 0.000 1.129 231 N CA -0.594 52.559 53.050 0.171 0.000 0.931 231 N CB 0.949 39.487 38.487 0.086 0.000 1.193 231 N HN 0.340 nan 8.380 nan 0.000 0.500 232 M N 0.599 120.299 119.600 0.166 0.000 2.255 232 M HA 0.148 4.639 4.480 0.019 0.000 0.336 232 M C -0.061 176.260 176.300 0.035 0.000 1.135 232 M CA -0.779 54.552 55.300 0.052 0.000 1.145 232 M CB 1.311 33.845 32.600 -0.109 0.000 1.473 232 M HN 0.227 nan 8.290 nan 0.000 0.462 233 V N 2.403 122.328 119.914 0.017 0.000 2.352 233 V HA 0.160 4.292 4.120 0.019 0.000 0.253 233 V C 0.441 176.505 176.094 -0.050 0.000 1.083 233 V CA -0.134 62.167 62.300 0.001 0.000 0.993 233 V CB -0.666 31.164 31.823 0.011 0.000 1.111 233 V HN 0.972 nan 8.190 nan 0.000 0.490 234 T N 4.186 118.707 114.554 -0.055 0.000 2.930 234 T HA 0.699 5.060 4.350 0.019 0.000 0.290 234 T C -2.766 171.844 174.700 -0.150 0.000 1.052 234 T CA -2.244 59.796 62.100 -0.101 0.000 1.017 234 T CB 2.646 71.485 68.868 -0.049 0.000 1.137 234 T HN 0.357 nan 8.240 nan 0.000 0.511 235 P HA 0.336 nan 4.420 nan 0.000 0.276 235 P C 0.499 177.606 177.300 -0.322 0.000 1.261 235 P CA -0.166 62.773 63.100 -0.269 0.000 0.800 235 P CB 0.209 31.796 31.700 -0.189 0.000 1.066 236 G N -0.765 107.657 108.800 -0.629 0.000 2.544 236 G HA2 -0.012 3.959 3.960 0.019 0.000 0.242 236 G HA3 -0.012 3.959 3.960 0.019 0.000 0.242 236 G C 0.433 175.150 174.900 -0.305 0.000 1.247 236 G CA -0.289 44.347 45.100 -0.773 0.000 0.840 236 G HN 0.591 nan 8.290 nan 0.000 0.578 237 H N 0.658 119.554 119.070 -0.291 0.000 2.574 237 H HA 0.199 4.766 4.556 0.018 0.000 0.277 237 H C 1.574 176.546 175.328 -0.592 0.000 1.058 237 H CA 0.295 56.176 56.048 -0.277 0.000 1.171 237 H CB 0.347 30.006 29.762 -0.170 0.000 1.304 237 H HN 0.483 nan 8.280 nan 0.000 0.620 238 A N -0.128 122.386 122.820 -0.510 0.000 2.665 238 A HA 0.105 4.437 4.320 0.019 0.000 0.268 238 A C 0.184 177.531 177.584 -0.394 0.000 1.044 238 A CA -0.434 51.084 52.037 -0.865 0.000 0.993 238 A CB -0.351 18.278 19.000 -0.618 0.000 1.229 238 A HN 0.369 nan 8.150 nan 0.000 0.576 239 C N 1.962 121.126 119.300 -0.226 0.000 2.637 239 C HA 0.416 4.887 4.460 0.019 0.000 0.418 239 C C 2.215 177.216 174.990 0.018 0.000 1.319 239 C CA 1.073 60.043 59.018 -0.079 0.000 1.949 239 C CB 0.032 27.759 27.740 -0.022 0.000 2.639 239 C HN 0.656 nan 8.230 nan 0.000 0.594 240 T N 1.694 116.254 114.554 0.009 0.000 3.067 240 T HA 0.020 4.381 4.350 0.019 0.000 0.257 240 T C 0.632 175.358 174.700 0.044 0.000 1.105 240 T CA 0.489 62.603 62.100 0.025 0.000 1.104 240 T CB -0.106 68.702 68.868 -0.100 0.000 0.925 240 T HN 0.831 nan 8.240 nan 0.000 0.498 241 Q N 1.660 121.473 119.800 0.022 0.000 2.286 241 Q HA 0.366 4.717 4.340 0.019 0.000 0.257 241 Q C -0.491 175.409 176.000 -0.167 0.000 0.941 241 Q CA -0.707 55.033 55.803 -0.106 0.000 0.912 241 Q CB 0.776 29.404 28.738 -0.183 0.000 1.192 241 Q HN 0.171 nan 8.270 nan 0.000 0.410 242 K N 3.113 123.370 120.400 -0.238 0.000 2.172 242 K HA 0.261 4.592 4.320 0.019 0.000 0.276 242 K C -1.946 174.431 176.600 -0.371 0.000 1.013 242 K CA 0.056 56.246 56.287 -0.161 0.000 0.913 242 K CB 0.623 33.076 32.500 -0.078 0.000 1.055 242 K HN 0.459 nan 8.250 nan 0.000 0.461 243 Y N 1.003 121.277 120.300 -0.043 0.000 2.536 243 Y HA 0.351 4.910 4.550 0.015 0.000 0.347 243 Y C 0.146 175.971 175.900 -0.125 0.000 1.000 243 Y CA -0.746 57.318 58.100 -0.060 0.000 1.051 243 Y CB 2.225 40.658 38.460 -0.046 0.000 1.259 243 Y HN 0.746 nan 8.280 nan 0.000 0.468 244 S N 0.135 115.864 115.700 0.047 0.000 2.672 244 S HA 0.233 4.714 4.470 0.019 0.000 0.276 244 S C 0.550 175.092 174.600 -0.095 0.000 1.207 244 S CA -0.703 57.447 58.200 -0.083 0.000 1.002 244 S CB 0.749 63.946 63.200 -0.004 0.000 0.998 244 S HN 0.745 nan 8.310 nan 0.000 0.542 245 H N 0.987 120.097 119.070 0.066 0.000 2.421 245 H HA -0.051 4.514 4.556 0.016 0.000 0.298 245 H C 1.565 176.918 175.328 0.042 0.000 1.087 245 H CA 1.933 58.010 56.048 0.048 0.000 1.330 245 H CB -0.217 29.570 29.762 0.042 0.000 1.388 245 H HN 0.713 nan 8.280 nan 0.000 0.526 246 E N 0.838 121.123 120.200 0.142 0.000 2.150 246 E HA -0.096 4.266 4.350 0.019 0.000 0.193 246 E C 2.187 178.834 176.600 0.078 0.000 0.985 246 E CA 0.640 57.099 56.400 0.099 0.000 0.814 246 E CB 0.000 29.749 29.700 0.082 0.000 0.752 246 E HN 0.579 nan 8.360 nan 0.000 0.466 247 E N 0.395 120.643 120.200 0.080 0.000 2.047 247 E HA -0.126 4.236 4.350 0.019 0.000 0.191 247 E C 2.068 178.692 176.600 0.041 0.000 0.987 247 E CA 0.690 57.140 56.400 0.082 0.000 0.799 247 E CB -0.149 29.643 29.700 0.152 0.000 0.752 247 E HN 0.229 nan 8.360 nan 0.000 0.449 248 I N 1.144 121.728 120.570 0.024 0.000 2.394 248 I HA -0.195 3.987 4.170 0.019 0.000 0.251 248 I C 2.150 178.266 176.117 -0.002 0.000 1.136 248 I CA 1.215 62.505 61.300 -0.017 0.000 1.425 248 I CB -0.464 37.526 38.000 -0.016 0.000 1.079 248 I HN -0.033 nan 8.210 nan 0.000 0.425 249 A N 1.175 124.011 122.820 0.027 0.000 1.877 249 A HA -0.204 4.127 4.320 0.019 0.000 0.216 249 A C 2.261 179.871 177.584 0.043 0.000 1.186 249 A CA 1.644 53.696 52.037 0.025 0.000 0.620 249 A CB -0.577 18.454 19.000 0.051 0.000 0.822 249 A HN 0.424 nan 8.150 nan 0.000 0.443 250 M N -0.424 119.206 119.600 0.051 0.000 2.117 250 M HA -0.132 4.359 4.480 0.019 0.000 0.262 250 M C 2.525 178.860 176.300 0.058 0.000 1.065 250 M CA 1.679 57.014 55.300 0.059 0.000 1.114 250 M CB -1.363 31.271 32.600 0.057 0.000 1.361 250 M HN 0.501 nan 8.290 nan 0.000 0.408 251 A N -0.501 122.343 122.820 0.040 0.000 1.933 251 A HA -0.133 4.198 4.320 0.019 0.000 0.218 251 A C 2.259 179.874 177.584 0.052 0.000 1.175 251 A CA 2.205 54.262 52.037 0.034 0.000 0.628 251 A CB -1.027 17.969 19.000 -0.007 0.000 0.814 251 A HN 0.495 nan 8.150 nan 0.000 0.444 252 T N -0.392 114.191 114.554 0.048 0.000 2.777 252 T HA -0.085 4.277 4.350 0.019 0.000 0.266 252 T C 1.885 176.676 174.700 0.153 0.000 1.040 252 T CA 1.578 63.728 62.100 0.084 0.000 1.141 252 T CB -0.373 68.504 68.868 0.015 0.000 0.868 252 T HN 0.168 nan 8.240 nan 0.000 0.444 253 V N 1.610 121.616 119.914 0.153 0.000 2.427 253 V HA -0.154 3.978 4.120 0.019 0.000 0.248 253 V C 2.772 178.979 176.094 0.188 0.000 1.051 253 V CA 1.810 64.237 62.300 0.212 0.000 1.048 253 V CB -1.235 30.700 31.823 0.186 0.000 0.666 253 V HN 0.501 nan 8.190 nan 0.000 0.456 254 T N 0.710 115.341 114.554 0.129 0.000 2.674 254 T HA -0.182 4.180 4.350 0.019 0.000 0.265 254 T C 2.143 176.910 174.700 0.112 0.000 1.039 254 T CA 1.785 63.950 62.100 0.108 0.000 1.150 254 T CB -0.508 68.409 68.868 0.081 0.000 0.864 254 T HN 0.566 nan 8.240 nan 0.000 0.427 255 A N 1.303 124.184 122.820 0.102 0.000 1.892 255 A HA -0.083 4.249 4.320 0.019 0.000 0.218 255 A C 2.348 179.986 177.584 0.091 0.000 1.188 255 A CA 1.488 53.575 52.037 0.084 0.000 0.631 255 A CB -1.001 18.043 19.000 0.074 0.000 0.822 255 A HN 0.479 nan 8.150 nan 0.000 0.447 256 L N -1.383 119.912 121.223 0.120 0.000 1.994 256 L HA -0.196 4.155 4.340 0.019 0.000 0.208 256 L C 2.821 179.840 176.870 0.249 0.000 1.071 256 L CA 1.663 56.562 54.840 0.097 0.000 0.745 256 L CB -0.510 41.576 42.059 0.044 0.000 0.892 256 L HN 0.348 nan 8.230 nan 0.000 0.431 257 R N -0.194 120.505 120.500 0.332 0.000 2.211 257 R HA -0.157 4.195 4.340 0.019 0.000 0.240 257 R C 2.116 178.505 176.300 0.149 0.000 1.144 257 R CA 1.109 57.370 56.100 0.267 0.000 0.992 257 R CB -0.183 30.207 30.300 0.150 0.000 0.869 257 R HN 0.373 nan 8.270 nan 0.000 0.462 258 R N -0.972 119.595 120.500 0.112 0.000 2.300 258 R HA 0.033 4.385 4.340 0.019 0.000 0.199 258 R C 1.394 177.719 176.300 0.040 0.000 0.920 258 R CA 1.278 57.416 56.100 0.064 0.000 1.046 258 R CB 0.592 30.923 30.300 0.053 0.000 0.984 258 R HN 0.307 nan 8.270 nan 0.000 0.493 259 T N -4.145 110.430 114.554 0.036 0.000 3.177 259 T HA 0.151 4.513 4.350 0.019 0.000 0.262 259 T C 0.580 175.178 174.700 -0.170 0.000 0.959 259 T CA -0.263 61.828 62.100 -0.015 0.000 0.996 259 T CB 0.127 69.013 68.868 0.030 0.000 1.185 259 T HN -0.182 nan 8.240 nan 0.000 0.486 260 V N 4.798 124.602 119.914 -0.182 0.000 2.387 260 V HA 0.342 4.474 4.120 0.019 0.000 0.260 260 V C -2.437 173.629 176.094 -0.046 0.000 1.054 260 V CA -1.741 60.306 62.300 -0.421 0.000 0.967 260 V CB 0.212 31.705 31.823 -0.550 0.000 1.036 260 V HN 0.288 nan 8.190 nan 0.000 0.481 261 P HA 0.147 nan 4.420 nan 0.000 0.269 261 P C -1.961 175.429 177.300 0.150 0.000 1.209 261 P CA -1.136 61.939 63.100 -0.042 0.000 0.776 261 P CB 0.169 31.796 31.700 -0.122 0.000 0.876 262 P HA -0.233 nan 4.420 nan 0.000 0.217 262 P C 1.132 178.477 177.300 0.076 0.000 1.148 262 P CA 1.803 64.898 63.100 -0.008 0.000 0.828 262 P CB -0.318 31.324 31.700 -0.098 0.000 0.783 263 A N -0.846 121.999 122.820 0.043 0.000 2.070 263 A HA -0.077 4.255 4.320 0.019 0.000 0.220 263 A C 1.049 178.637 177.584 0.007 0.000 1.159 263 A CA 0.762 52.803 52.037 0.008 0.000 0.656 263 A CB -1.280 17.700 19.000 -0.032 0.000 0.800 263 A HN 0.055 nan 8.150 nan 0.000 0.453 264 V N 1.629 121.581 119.914 0.062 0.000 2.425 264 V HA 0.003 4.135 4.120 0.019 0.000 0.276 264 V C 1.635 177.740 176.094 0.018 0.000 1.017 264 V CA 0.731 63.029 62.300 -0.004 0.000 1.062 264 V CB 0.056 31.814 31.823 -0.110 0.000 0.997 264 V HN 0.574 nan 8.190 nan 0.000 0.476 265 T N 3.879 118.363 114.554 -0.117 0.000 2.624 265 T HA -0.039 4.322 4.350 0.019 0.000 0.268 265 T C 0.840 175.440 174.700 -0.166 0.000 1.041 265 T CA 1.704 63.658 62.100 -0.243 0.000 1.159 265 T CB -0.086 68.488 68.868 -0.489 0.000 0.863 265 T HN 0.949 nan 8.240 nan 0.000 0.434 266 G N -0.733 107.953 108.800 -0.190 0.000 2.698 266 G HA2 0.521 4.492 3.960 0.019 0.000 0.293 266 G HA3 0.521 4.492 3.960 0.019 0.000 0.293 266 G C -1.990 172.730 174.900 -0.300 0.000 1.437 266 G CA -0.662 44.323 45.100 -0.192 0.000 0.852 266 G HN 0.133 nan 8.290 nan 0.000 0.499 267 V N 1.330 121.023 119.914 -0.367 0.000 2.378 267 V HA 0.542 4.673 4.120 0.019 0.000 0.288 267 V C 0.278 176.046 176.094 -0.543 0.000 1.016 267 V CA -0.472 61.501 62.300 -0.546 0.000 0.840 267 V CB 1.443 32.779 31.823 -0.811 0.000 0.994 267 V HN 1.007 nan 8.190 nan 0.000 0.431 268 T N 2.101 116.399 114.554 -0.427 0.000 3.145 268 T HA 0.538 4.899 4.350 0.019 0.000 0.362 268 T C -0.284 174.309 174.700 -0.178 0.000 1.340 268 T CA -0.401 61.522 62.100 -0.296 0.000 1.069 268 T CB -0.524 68.203 68.868 -0.235 0.000 1.129 268 T HN 0.138 nan 8.240 nan 0.000 0.585 269 F N 2.977 122.926 119.950 -0.001 0.000 2.629 269 F HA 0.308 4.848 4.527 0.022 0.000 0.369 269 F C 0.824 176.759 175.800 0.225 0.000 1.125 269 F CA -1.021 57.040 58.000 0.101 0.000 1.330 269 F CB 0.143 39.235 39.000 0.152 0.000 1.071 269 F HN 0.519 nan 8.300 nan 0.000 0.595 270 L N 0.102 121.583 121.223 0.429 0.000 2.375 270 L HA 0.565 4.917 4.340 0.019 0.000 0.268 270 L C 0.924 178.000 176.870 0.343 0.000 1.058 270 L CA -0.418 54.648 54.840 0.377 0.000 0.803 270 L CB 0.881 43.068 42.059 0.214 0.000 1.212 270 L HN 0.599 nan 8.230 nan 0.000 0.451 271 S N 0.443 116.253 115.700 0.183 0.000 2.355 271 S HA 0.069 4.550 4.470 0.019 0.000 0.222 271 S C 1.438 176.032 174.600 -0.010 0.000 1.031 271 S CA 0.444 58.569 58.200 -0.124 0.000 0.993 271 S CB -1.447 61.570 63.200 -0.305 0.000 0.859 271 S HN 1.966 nan 8.310 nan 0.000 0.453 272 G N 1.166 109.993 108.800 0.045 0.000 2.314 272 G HA2 0.183 4.155 3.960 0.019 0.000 0.292 272 G HA3 0.183 4.155 3.960 0.019 0.000 0.292 272 G C 1.044 176.013 174.900 0.115 0.000 1.059 272 G CA 0.537 45.678 45.100 0.070 0.000 0.982 272 G HN 1.819 nan 8.290 nan 0.000 0.505 273 G N -1.742 107.106 108.800 0.080 0.000 2.184 273 G HA2 -0.295 3.677 3.960 0.019 0.000 0.264 273 G HA3 -0.295 3.677 3.960 0.019 0.000 0.264 273 G C 0.523 175.438 174.900 0.025 0.000 0.975 273 G CA 1.139 46.286 45.100 0.078 0.000 0.642 273 G HN 1.153 nan 8.290 nan 0.000 0.536 274 Q N 0.510 120.316 119.800 0.010 0.000 2.394 274 Q HA 0.484 4.835 4.340 0.019 0.000 0.248 274 Q C 0.903 176.862 176.000 -0.068 0.000 0.992 274 Q CA 0.427 56.217 55.803 -0.022 0.000 0.888 274 Q CB 1.016 29.724 28.738 -0.050 0.000 1.257 274 Q HN 0.347 nan 8.270 nan 0.000 0.462 275 S N 0.537 116.208 115.700 -0.048 0.000 2.608 275 S HA -0.026 4.456 4.470 0.019 0.000 0.261 275 S C 0.891 175.437 174.600 -0.090 0.000 1.314 275 S CA -0.207 57.962 58.200 -0.051 0.000 0.992 275 S CB 0.639 63.827 63.200 -0.019 0.000 0.935 275 S HN 0.624 nan 8.310 nan 0.000 0.564 276 E N 0.906 121.059 120.200 -0.077 0.000 2.038 276 E HA -0.199 4.163 4.350 0.019 0.000 0.195 276 E C 1.824 178.370 176.600 -0.090 0.000 1.000 276 E CA 1.563 57.905 56.400 -0.096 0.000 0.803 276 E CB -0.201 29.469 29.700 -0.050 0.000 0.750 276 E HN 0.758 nan 8.360 nan 0.000 0.448 277 E N 1.232 121.405 120.200 -0.044 0.000 2.072 277 E HA -0.192 4.169 4.350 0.019 0.000 0.191 277 E C 1.912 178.499 176.600 -0.021 0.000 0.985 277 E CA 1.132 57.523 56.400 -0.015 0.000 0.801 277 E CB -0.016 29.699 29.700 0.025 0.000 0.750 277 E HN 0.213 nan 8.360 nan 0.000 0.452 278 E N -0.495 119.692 120.200 -0.021 0.000 2.110 278 E HA -0.226 4.136 4.350 0.019 0.000 0.193 278 E C 1.872 178.455 176.600 -0.029 0.000 0.988 278 E CA 1.006 57.404 56.400 -0.002 0.000 0.804 278 E CB -0.160 29.563 29.700 0.038 0.000 0.745 278 E HN 0.333 nan 8.360 nan 0.000 0.458 279 A N 0.953 123.719 122.820 -0.091 0.000 1.858 279 A HA -0.204 4.127 4.320 0.019 0.000 0.216 279 A C 2.365 179.954 177.584 0.009 0.000 1.190 279 A CA 2.265 54.221 52.037 -0.134 0.000 0.617 279 A CB -0.759 17.944 19.000 -0.496 0.000 0.827 279 A HN 0.418 nan 8.150 nan 0.000 0.443 280 S N 0.227 115.912 115.700 -0.025 0.000 2.382 280 S HA -0.112 4.369 4.470 0.019 0.000 0.228 280 S C 1.857 176.446 174.600 -0.018 0.000 1.027 280 S CA 1.417 59.577 58.200 -0.067 0.000 0.991 280 S CB -0.714 62.298 63.200 -0.314 0.000 0.823 280 S HN 0.476 nan 8.310 nan 0.000 0.469 281 I N 2.491 123.065 120.570 0.007 0.000 2.179 281 I HA -0.199 3.982 4.170 0.019 0.000 0.242 281 I C 2.463 178.555 176.117 -0.041 0.000 1.088 281 I CA 1.193 62.492 61.300 -0.003 0.000 1.357 281 I CB -0.522 37.365 38.000 -0.189 0.000 1.051 281 I HN 0.288 nan 8.210 nan 0.000 0.409 282 N N 0.756 119.439 118.700 -0.028 0.000 2.120 282 N HA -0.181 4.570 4.740 0.019 0.000 0.188 282 N C 1.831 177.332 175.510 -0.013 0.000 1.024 282 N CA 1.190 54.247 53.050 0.011 0.000 0.852 282 N CB -0.455 38.047 38.487 0.024 0.000 1.003 282 N HN 0.199 nan 8.380 nan 0.000 0.424 283 L N 2.063 123.295 121.223 0.015 0.000 2.083 283 L HA -0.098 4.253 4.340 0.019 0.000 0.209 283 L C 1.885 178.791 176.870 0.060 0.000 1.083 283 L CA 1.602 56.462 54.840 0.034 0.000 0.752 283 L CB -0.926 41.213 42.059 0.133 0.000 0.899 283 L HN 0.236 nan 8.230 nan 0.000 0.433 284 N N -0.270 118.474 118.700 0.073 0.000 2.058 284 N HA -0.215 4.536 4.740 0.019 0.000 0.191 284 N C 1.806 177.362 175.510 0.078 0.000 1.037 284 N CA 1.599 54.709 53.050 0.100 0.000 0.848 284 N CB -0.051 38.535 38.487 0.164 0.000 1.021 284 N HN 0.464 nan 8.380 nan 0.000 0.422 285 A N 1.391 124.246 122.820 0.059 0.000 1.978 285 A HA -0.089 4.242 4.320 0.019 0.000 0.220 285 A C 2.331 179.950 177.584 0.058 0.000 1.170 285 A CA 0.849 52.922 52.037 0.059 0.000 0.636 285 A CB -0.626 18.417 19.000 0.071 0.000 0.810 285 A HN 0.422 nan 8.150 nan 0.000 0.448 286 I N 0.068 120.662 120.570 0.040 0.000 2.226 286 I HA -0.249 3.932 4.170 0.019 0.000 0.245 286 I C 1.633 177.809 176.117 0.100 0.000 1.100 286 I CA 1.187 62.513 61.300 0.043 0.000 1.374 286 I CB -0.290 37.681 38.000 -0.049 0.000 1.057 286 I HN 0.348 nan 8.210 nan 0.000 0.413 287 N N 0.833 119.597 118.700 0.106 0.000 2.521 287 N HA -0.054 4.697 4.740 0.019 0.000 0.188 287 N C 0.866 176.427 175.510 0.085 0.000 1.146 287 N CA 0.679 53.798 53.050 0.114 0.000 0.893 287 N CB 0.167 38.725 38.487 0.118 0.000 0.975 287 N HN 0.443 nan 8.380 nan 0.000 0.451 288 K N -0.142 120.302 120.400 0.074 0.000 2.414 288 K HA 0.163 4.494 4.320 0.019 0.000 0.204 288 K C -0.103 176.531 176.600 0.055 0.000 1.026 288 K CA -0.234 56.088 56.287 0.059 0.000 1.108 288 K CB 0.653 33.185 32.500 0.054 0.000 0.855 288 K HN -0.022 nan 8.250 nan 0.000 0.517 289 C N 2.234 121.573 119.300 0.064 0.000 2.514 289 C HA 0.194 4.666 4.460 0.019 0.000 0.392 289 C C -1.218 173.801 174.990 0.049 0.000 1.294 289 C CA -1.875 57.179 59.018 0.060 0.000 1.957 289 C CB 0.528 28.314 27.740 0.075 0.000 2.541 289 C HN 0.310 nan 8.230 nan 0.000 0.569 290 P HA -0.053 nan 4.420 nan 0.000 0.221 290 P C -0.061 177.251 177.300 0.019 0.000 1.145 290 P CA 0.966 64.082 63.100 0.026 0.000 0.795 290 P CB -0.085 31.629 31.700 0.023 0.000 0.775 291 L N -0.055 121.185 121.223 0.028 0.000 2.455 291 L HA 0.018 4.369 4.340 0.019 0.000 0.272 291 L C 0.711 177.579 176.870 -0.003 0.000 1.174 291 L CA -0.868 53.983 54.840 0.018 0.000 0.869 291 L CB -0.124 41.959 42.059 0.041 0.000 1.130 291 L HN -0.061 nan 8.230 nan 0.000 0.474 292 L N 4.700 125.898 121.223 -0.041 0.000 2.562 292 L HA 0.051 4.403 4.340 0.019 0.000 0.271 292 L C -0.318 176.446 176.870 -0.177 0.000 1.167 292 L CA 0.309 55.093 54.840 -0.094 0.000 0.917 292 L CB -0.093 41.900 42.059 -0.109 0.000 1.187 292 L HN 0.398 nan 8.230 nan 0.000 0.482 293 K N 6.914 127.203 120.400 -0.184 0.000 2.316 293 K HA 0.412 4.743 4.320 0.019 0.000 0.267 293 K C -1.829 174.449 176.600 -0.536 0.000 1.025 293 K CA -1.242 54.839 56.287 -0.345 0.000 0.896 293 K CB 0.893 33.413 32.500 0.034 0.000 1.124 293 K HN 0.374 nan 8.250 nan 0.000 0.451 294 P HA -0.062 nan 4.420 nan 0.000 0.237 294 P C -0.884 176.038 177.300 -0.630 0.000 1.178 294 P CA 0.484 63.063 63.100 -0.869 0.000 0.766 294 P CB 0.233 31.304 31.700 -1.048 0.000 0.876 295 W N -1.847 119.423 121.300 -0.048 0.000 3.032 295 W HA 0.727 5.396 4.660 0.014 0.000 0.341 295 W C -0.556 175.924 176.519 -0.064 0.000 1.202 295 W CA -1.906 55.395 57.345 -0.073 0.000 1.132 295 W CB 0.599 29.993 29.460 -0.109 0.000 1.465 295 W HN -0.332 nan 8.180 nan 0.000 0.576 296 A N 1.621 124.567 122.820 0.210 0.000 2.483 296 A HA 0.511 4.842 4.320 0.019 0.000 0.238 296 A C -0.606 177.031 177.584 0.088 0.000 1.070 296 A CA 0.071 52.166 52.037 0.096 0.000 0.770 296 A CB 0.218 19.210 19.000 -0.014 0.000 1.008 296 A HN 0.630 nan 8.150 nan 0.000 0.497 297 L N 2.578 123.863 121.223 0.104 0.000 2.462 297 L HA 0.347 4.699 4.340 0.019 0.000 0.255 297 L C 0.271 177.237 176.870 0.160 0.000 1.076 297 L CA -0.153 54.774 54.840 0.146 0.000 0.920 297 L CB 1.268 43.538 42.059 0.352 0.000 1.214 297 L HN 0.886 nan 8.230 nan 0.000 0.472 298 T N 0.781 115.347 114.554 0.020 0.000 2.768 298 T HA 0.692 5.053 4.350 0.019 0.000 0.268 298 T C -0.509 174.197 174.700 0.010 0.000 0.969 298 T CA -0.348 61.752 62.100 0.001 0.000 1.008 298 T CB 1.147 69.884 68.868 -0.218 0.000 1.371 298 T HN 0.202 nan 8.240 nan 0.000 0.587 299 F N -0.330 119.482 119.950 -0.229 0.000 2.518 299 F HA 0.842 5.378 4.527 0.016 0.000 0.338 299 F C 0.225 175.819 175.800 -0.343 0.000 1.065 299 F CA -1.243 56.453 58.000 -0.506 0.000 1.012 299 F CB 1.167 39.410 39.000 -1.262 0.000 1.297 299 F HN 0.397 nan 8.300 nan 0.000 0.489 300 S N 0.578 116.200 115.700 -0.130 0.000 2.777 300 S HA 0.330 4.811 4.470 0.019 0.000 0.140 300 S C -1.656 173.142 174.600 0.330 0.000 1.233 300 S CA -0.359 57.861 58.200 0.032 0.000 1.157 300 S CB -0.698 62.512 63.200 0.017 0.000 1.600 300 S HN 0.653 nan 8.310 nan 0.000 0.432 301 Y N 0.829 121.341 120.300 0.354 0.000 2.352 301 Y HA 0.555 5.114 4.550 0.015 0.000 0.326 301 Y C 1.455 177.452 175.900 0.162 0.000 1.166 301 Y CA -0.694 57.544 58.100 0.229 0.000 1.182 301 Y CB 1.748 40.315 38.460 0.179 0.000 1.216 301 Y HN 0.568 nan 8.280 nan 0.000 0.474 302 G N 1.627 110.590 108.800 0.272 0.000 2.495 302 G HA2 0.029 4.001 3.960 0.019 0.000 0.219 302 G HA3 0.029 4.001 3.960 0.019 0.000 0.219 302 G C 1.114 176.086 174.900 0.120 0.000 1.875 302 G CA -0.353 44.845 45.100 0.163 0.000 0.757 302 G HN 0.560 nan 8.290 nan 0.000 0.682 303 R N 0.850 121.395 120.500 0.075 0.000 2.152 303 R HA 0.024 4.376 4.340 0.019 0.000 0.232 303 R C 2.530 178.844 176.300 0.023 0.000 1.117 303 R CA 0.982 57.111 56.100 0.048 0.000 0.981 303 R CB -0.279 30.035 30.300 0.023 0.000 0.870 303 R HN 0.325 nan 8.270 nan 0.000 0.451 304 A N 0.522 123.329 122.820 -0.021 0.000 2.239 304 A HA 0.026 4.358 4.320 0.019 0.000 0.209 304 A C 1.660 179.254 177.584 0.017 0.000 1.171 304 A CA 0.750 52.725 52.037 -0.103 0.000 0.768 304 A CB -0.008 18.724 19.000 -0.447 0.000 0.790 304 A HN 0.203 nan 8.150 nan 0.000 0.478 305 L N -2.541 118.749 121.223 0.112 0.000 3.039 305 L HA 0.156 4.507 4.340 0.019 0.000 0.269 305 L C 1.894 178.870 176.870 0.177 0.000 1.169 305 L CA 0.225 55.168 54.840 0.171 0.000 0.986 305 L CB 0.254 42.470 42.059 0.260 0.000 1.377 305 L HN 0.347 nan 8.230 nan 0.000 0.575 306 Q N -0.341 119.532 119.800 0.121 0.000 2.477 306 Q HA 0.222 4.573 4.340 0.019 0.000 0.252 306 Q C 2.278 178.358 176.000 0.133 0.000 0.869 306 Q CA 0.654 56.532 55.803 0.124 0.000 0.969 306 Q CB 0.462 29.289 28.738 0.148 0.000 1.144 306 Q HN 0.357 nan 8.270 nan 0.000 0.577 307 A N 1.528 124.403 122.820 0.092 0.000 1.887 307 A HA -0.352 3.980 4.320 0.019 0.000 0.225 307 A C 2.211 179.844 177.584 0.082 0.000 1.464 307 A CA 2.649 54.727 52.037 0.069 0.000 0.717 307 A CB -1.162 17.860 19.000 0.036 0.000 0.848 307 A HN 0.327 nan 8.150 nan 0.000 0.477 308 S N -0.463 115.285 115.700 0.079 0.000 2.382 308 S HA 0.018 4.499 4.470 0.019 0.000 0.228 308 S C 2.270 176.942 174.600 0.120 0.000 1.027 308 S CA 1.347 59.598 58.200 0.084 0.000 0.991 308 S CB -0.585 62.656 63.200 0.068 0.000 0.823 308 S HN 0.918 nan 8.310 nan 0.000 0.469 309 A N 2.105 125.013 122.820 0.146 0.000 1.858 309 A HA -0.002 4.329 4.320 0.019 0.000 0.216 309 A C 2.097 179.832 177.584 0.252 0.000 1.190 309 A CA 1.143 53.285 52.037 0.176 0.000 0.617 309 A CB -0.866 18.220 19.000 0.142 0.000 0.827 309 A HN 0.426 nan 8.150 nan 0.000 0.443 310 L N 0.082 121.469 121.223 0.275 0.000 2.012 310 L HA -0.208 4.144 4.340 0.019 0.000 0.210 310 L C 2.362 179.360 176.870 0.213 0.000 1.073 310 L CA 2.822 57.815 54.840 0.255 0.000 0.748 310 L CB -0.842 41.264 42.059 0.078 0.000 0.891 310 L HN 0.607 nan 8.230 nan 0.000 0.431 311 K N -0.259 120.223 120.400 0.137 0.000 2.026 311 K HA -0.173 4.158 4.320 0.019 0.000 0.208 311 K C 1.966 178.631 176.600 0.108 0.000 1.048 311 K CA 1.600 57.941 56.287 0.091 0.000 0.929 311 K CB -0.089 32.449 32.500 0.063 0.000 0.713 311 K HN 0.399 nan 8.250 nan 0.000 0.439 312 A N 0.461 123.368 122.820 0.146 0.000 1.969 312 A HA -0.158 4.174 4.320 0.019 0.000 0.218 312 A C 1.839 179.552 177.584 0.214 0.000 1.169 312 A CA 1.192 53.318 52.037 0.148 0.000 0.635 312 A CB -0.926 18.159 19.000 0.141 0.000 0.810 312 A HN 0.726 nan 8.150 nan 0.000 0.445 313 W N 0.492 121.836 121.300 0.073 0.000 2.333 313 W HA 0.027 4.698 4.660 0.019 0.000 0.316 313 W C 1.615 178.179 176.519 0.075 0.000 1.215 313 W CA 2.156 59.561 57.345 0.100 0.000 1.278 313 W CB -0.760 28.785 29.460 0.141 0.000 1.154 313 W HN 0.726 nan 8.180 nan 0.000 0.486 314 G N -0.294 108.435 108.800 -0.119 0.000 2.233 314 G HA2 -0.113 3.858 3.960 0.019 0.000 0.270 314 G HA3 -0.113 3.858 3.960 0.019 0.000 0.270 314 G C 1.216 175.700 174.900 -0.693 0.000 1.011 314 G CA 1.106 46.013 45.100 -0.321 0.000 0.762 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.541 106.286 108.800 -1.621 0.000 2.168 315 G HA2 -0.276 3.696 3.960 0.019 0.000 0.257 315 G HA3 -0.276 3.696 3.960 0.019 0.000 0.257 315 G C 0.180 174.560 174.900 -0.867 0.000 0.997 315 G CA 1.189 45.249 45.100 -1.734 0.000 0.708 315 G HN 1.119 nan 8.290 nan 0.000 0.520 316 K N -0.011 119.989 120.400 -0.666 0.000 2.307 316 K HA 0.435 4.766 4.320 0.019 0.000 0.263 316 K C 1.288 178.005 176.600 0.196 0.000 0.973 316 K CA -0.812 55.387 56.287 -0.146 0.000 0.846 316 K CB 1.555 34.001 32.500 -0.091 0.000 1.100 316 K HN 0.055 nan 8.250 nan 0.000 0.438 317 K N 2.012 122.527 120.400 0.192 0.000 2.063 317 K HA -0.241 4.091 4.320 0.019 0.000 0.208 317 K C 1.464 178.234 176.600 0.282 0.000 1.048 317 K CA 1.893 58.350 56.287 0.283 0.000 0.928 317 K CB 0.131 32.666 32.500 0.058 0.000 0.713 317 K HN 0.709 nan 8.250 nan 0.000 0.442 318 E N 0.689 120.988 120.200 0.165 0.000 2.401 318 E HA -0.159 4.202 4.350 0.019 0.000 0.199 318 E C 0.875 177.569 176.600 0.156 0.000 1.023 318 E CA 0.909 57.390 56.400 0.135 0.000 0.859 318 E CB -0.144 29.603 29.700 0.080 0.000 0.780 318 E HN 0.190 nan 8.360 nan 0.000 0.523 319 N N 0.459 119.290 118.700 0.217 0.000 2.336 319 N HA 0.027 4.778 4.740 0.019 0.000 0.189 319 N C 1.346 177.016 175.510 0.267 0.000 1.113 319 N CA -0.053 53.130 53.050 0.221 0.000 0.858 319 N CB 0.151 38.771 38.487 0.222 0.000 0.970 319 N HN 0.148 nan 8.380 nan 0.000 0.471 320 L N 1.609 123.011 121.223 0.299 0.000 1.991 320 L HA -0.279 4.073 4.340 0.019 0.000 0.221 320 L C 1.871 178.809 176.870 0.112 0.000 1.079 320 L CA 1.941 56.908 54.840 0.213 0.000 0.778 320 L CB -0.342 41.847 42.059 0.216 0.000 0.893 320 L HN -0.014 nan 8.230 nan 0.000 0.437 321 K N -0.314 120.147 120.400 0.103 0.000 2.063 321 K HA -0.126 4.205 4.320 0.019 0.000 0.208 321 K C 2.104 178.749 176.600 0.074 0.000 1.048 321 K CA 1.565 57.895 56.287 0.071 0.000 0.928 321 K CB -1.025 31.513 32.500 0.064 0.000 0.713 321 K HN 0.535 nan 8.250 nan 0.000 0.442 322 A N 1.712 124.587 122.820 0.093 0.000 1.883 322 A HA -0.117 4.215 4.320 0.019 0.000 0.217 322 A C 2.502 180.147 177.584 0.102 0.000 1.186 322 A CA 2.317 54.408 52.037 0.090 0.000 0.624 322 A CB -0.764 18.294 19.000 0.098 0.000 0.822 322 A HN 0.323 nan 8.150 nan 0.000 0.444 323 A N -0.602 122.297 122.820 0.133 0.000 1.865 323 A HA -0.267 4.065 4.320 0.019 0.000 0.217 323 A C 2.131 179.775 177.584 0.100 0.000 1.191 323 A CA 1.822 53.943 52.037 0.141 0.000 0.623 323 A CB -0.777 18.331 19.000 0.179 0.000 0.826 323 A HN 0.663 nan 8.150 nan 0.000 0.444 324 Q N -1.203 118.634 119.800 0.062 0.000 2.135 324 Q HA -0.245 4.107 4.340 0.019 0.000 0.204 324 Q C 2.088 178.157 176.000 0.114 0.000 0.981 324 Q CA 1.602 57.457 55.803 0.086 0.000 0.856 324 Q CB -0.179 28.581 28.738 0.036 0.000 0.902 324 Q HN 0.747 nan 8.270 nan 0.000 0.425 325 E N 1.207 121.449 120.200 0.070 0.000 2.051 325 E HA -0.196 4.165 4.350 0.019 0.000 0.192 325 E C 1.759 178.384 176.600 0.041 0.000 0.991 325 E CA 1.229 57.652 56.400 0.039 0.000 0.799 325 E CB 0.027 29.748 29.700 0.036 0.000 0.748 325 E HN 0.219 nan 8.360 nan 0.000 0.449 326 E N -0.411 119.834 120.200 0.075 0.000 2.171 326 E HA -0.233 4.129 4.350 0.019 0.000 0.197 326 E C 2.034 178.694 176.600 0.100 0.000 0.997 326 E CA 1.313 57.760 56.400 0.079 0.000 0.810 326 E CB -0.546 29.214 29.700 0.100 0.000 0.738 326 E HN 0.567 nan 8.360 nan 0.000 0.467 327 Y N 1.128 121.420 120.300 -0.013 0.000 2.153 327 Y HA -0.187 4.375 4.550 0.020 0.000 0.289 327 Y C 2.391 178.268 175.900 -0.038 0.000 1.119 327 Y CA 1.069 59.150 58.100 -0.032 0.000 1.116 327 Y CB -0.201 38.221 38.460 -0.063 0.000 1.004 327 Y HN -0.212 nan 8.280 nan 0.000 0.501 328 V N 1.580 121.275 119.914 -0.365 0.000 2.317 328 V HA -0.384 3.747 4.120 0.019 0.000 0.251 328 V C 2.368 178.305 176.094 -0.261 0.000 1.065 328 V CA 2.523 64.574 62.300 -0.415 0.000 1.049 328 V CB -0.795 30.911 31.823 -0.195 0.000 0.651 328 V HN 0.408 nan 8.190 nan 0.000 0.450 329 K N -0.488 119.827 120.400 -0.143 0.000 2.148 329 K HA -0.199 4.133 4.320 0.019 0.000 0.204 329 K C 2.316 178.846 176.600 -0.117 0.000 1.050 329 K CA 1.177 57.409 56.287 -0.092 0.000 0.942 329 K CB -0.044 32.434 32.500 -0.036 0.000 0.724 329 K HN 0.164 nan 8.250 nan 0.000 0.446 330 R N 0.407 120.831 120.500 -0.127 0.000 2.073 330 R HA 0.076 4.428 4.340 0.019 0.000 0.229 330 R C 1.971 178.138 176.300 -0.221 0.000 1.120 330 R CA 1.540 57.562 56.100 -0.131 0.000 0.967 330 R CB -0.756 29.523 30.300 -0.035 0.000 0.862 330 R HN 0.312 nan 8.270 nan 0.000 0.436 331 A N 0.250 122.905 122.820 -0.274 0.000 1.902 331 A HA -0.126 4.205 4.320 0.019 0.000 0.217 331 A C 1.927 179.378 177.584 -0.221 0.000 1.181 331 A CA 1.189 53.060 52.037 -0.277 0.000 0.623 331 A CB -0.616 18.161 19.000 -0.372 0.000 0.818 331 A HN 0.228 nan 8.150 nan 0.000 0.443 332 L N -0.305 120.804 121.223 -0.190 0.000 2.012 332 L HA -0.150 4.202 4.340 0.019 0.000 0.210 332 L C 2.986 179.771 176.870 -0.141 0.000 1.073 332 L CA 2.002 56.768 54.840 -0.123 0.000 0.748 332 L CB -1.211 40.795 42.059 -0.088 0.000 0.891 332 L HN 0.414 nan 8.230 nan 0.000 0.431 333 A N -0.709 121.983 122.820 -0.214 0.000 1.908 333 A HA -0.223 4.109 4.320 0.019 0.000 0.218 333 A C 2.115 179.375 177.584 -0.541 0.000 1.181 333 A CA 1.922 53.713 52.037 -0.410 0.000 0.627 333 A CB -0.604 18.103 19.000 -0.488 0.000 0.818 333 A HN 0.545 nan 8.150 nan 0.000 0.445 334 N N -0.343 118.078 118.700 -0.464 0.000 2.331 334 N HA -0.089 4.662 4.740 0.019 0.000 0.180 334 N C 1.960 177.332 175.510 -0.230 0.000 1.019 334 N CA 1.241 53.981 53.050 -0.517 0.000 0.881 334 N CB -0.250 37.589 38.487 -1.080 0.000 0.972 334 N HN 0.476 nan 8.380 nan 0.000 0.435 335 S N 0.904 116.539 115.700 -0.109 0.000 2.368 335 S HA 0.025 4.507 4.470 0.019 0.000 0.225 335 S C 1.987 176.616 174.600 0.048 0.000 1.030 335 S CA 0.711 58.947 58.200 0.060 0.000 0.999 335 S CB -0.059 63.158 63.200 0.029 0.000 0.844 335 S HN 0.210 nan 8.310 nan 0.000 0.459 336 L N 0.824 122.054 121.223 0.012 0.000 2.109 336 L HA 0.056 4.407 4.340 0.019 0.000 0.207 336 L C 2.936 179.861 176.870 0.092 0.000 1.086 336 L CA 0.983 55.868 54.840 0.075 0.000 0.760 336 L CB -0.735 41.417 42.059 0.155 0.000 0.910 336 L HN 0.358 nan 8.230 nan 0.000 0.437 337 A N 0.470 123.303 122.820 0.022 0.000 1.908 337 A HA -0.285 4.046 4.320 0.019 0.000 0.218 337 A C 2.481 180.123 177.584 0.095 0.000 1.181 337 A CA 1.952 54.018 52.037 0.049 0.000 0.627 337 A CB -1.250 17.701 19.000 -0.081 0.000 0.818 337 A HN 0.713 nan 8.150 nan 0.000 0.445 338 C N -1.493 117.877 119.300 0.118 0.000 2.437 338 C HA 0.042 4.513 4.460 0.019 0.000 0.283 338 C C 2.127 177.186 174.990 0.114 0.000 1.424 338 C CA 0.918 60.026 59.018 0.150 0.000 1.782 338 C CB -1.494 26.358 27.740 0.186 0.000 1.833 338 C HN 0.636 nan 8.230 nan 0.000 0.532 339 Q N 0.619 120.477 119.800 0.096 0.000 2.319 339 Q HA 0.262 4.613 4.340 0.019 0.000 0.202 339 Q C 1.589 177.636 176.000 0.079 0.000 0.896 339 Q CA 0.525 56.375 55.803 0.079 0.000 0.942 339 Q CB 0.390 29.168 28.738 0.066 0.000 1.083 339 Q HN 0.839 nan 8.270 nan 0.000 0.510 340 G N 2.222 111.077 108.800 0.093 0.000 2.176 340 G HA2 -0.297 3.675 3.960 0.019 0.000 0.252 340 G HA3 -0.297 3.675 3.960 0.019 0.000 0.252 340 G C 0.289 175.238 174.900 0.082 0.000 1.024 340 G CA 0.450 45.603 45.100 0.088 0.000 0.755 340 G HN 0.288 nan 8.290 nan 0.000 0.507 341 K N -0.738 119.721 120.400 0.099 0.000 2.618 341 K HA 0.282 4.614 4.320 0.019 0.000 0.207 341 K C -0.272 176.405 176.600 0.129 0.000 1.058 341 K CA -0.597 55.741 56.287 0.086 0.000 1.086 341 K CB 0.758 33.300 32.500 0.070 0.000 0.827 341 K HN 0.327 nan 8.250 nan 0.000 0.481 342 Y N 1.388 121.689 120.300 0.000 0.000 2.353 342 Y HA 0.270 4.831 4.550 0.019 0.000 0.340 342 Y C -0.811 175.080 175.900 -0.016 0.000 0.972 342 Y CA -0.366 57.728 58.100 -0.011 0.000 1.157 342 Y CB 1.091 39.541 38.460 -0.017 0.000 1.157 342 Y HN -0.111 nan 8.280 nan 0.000 0.495 343 T N 4.499 118.722 114.554 -0.551 0.000 2.928 343 T HA 0.408 4.769 4.350 0.019 0.000 0.296 343 T C -0.614 173.768 174.700 -0.530 0.000 1.000 343 T CA -0.820 61.002 62.100 -0.463 0.000 0.989 343 T CB 1.182 69.929 68.868 -0.201 0.000 1.005 343 T HN 0.501 nan 8.240 nan 0.000 0.442 344 S N 1.385 116.802 115.700 -0.471 0.000 2.693 344 S HA 0.410 4.891 4.470 0.019 0.000 0.276 344 S C 0.527 175.031 174.600 -0.161 0.000 1.192 344 S CA -0.882 57.138 58.200 -0.300 0.000 0.994 344 S CB 0.845 63.913 63.200 -0.220 0.000 1.012 344 S HN 0.669 nan 8.310 nan 0.000 0.550 345 S N 1.473 117.113 115.700 -0.101 0.000 2.643 345 S HA 0.390 4.872 4.470 0.019 0.000 0.329 345 S C 1.135 175.703 174.600 -0.053 0.000 1.193 345 S CA 0.423 58.584 58.200 -0.064 0.000 1.293 345 S CB -0.623 62.553 63.200 -0.040 0.000 1.205 345 S HN 1.048 nan 8.310 nan 0.000 0.550 346 G N 2.248 111.015 108.800 -0.054 0.000 3.578 346 G HA2 -0.079 3.892 3.960 0.019 0.000 0.220 346 G HA3 -0.079 3.892 3.960 0.019 0.000 0.220 346 G C 0.087 174.963 174.900 -0.040 0.000 0.933 346 G CA -0.206 44.870 45.100 -0.039 0.000 0.847 346 G HN 0.450 nan 8.290 nan 0.000 0.612 347 Q N -0.988 118.777 119.800 -0.059 0.000 2.481 347 Q HA -0.002 4.349 4.340 0.019 0.000 0.272 347 Q C 0.289 176.265 176.000 -0.039 0.000 1.157 347 Q CA 1.925 57.696 55.803 -0.053 0.000 0.935 347 Q CB -1.737 26.980 28.738 -0.035 0.000 1.338 347 Q HN 2.146 nan 8.270 nan 0.000 0.494 348 A N -1.869 120.925 122.820 -0.043 0.000 2.610 348 A HA 0.829 5.161 4.320 0.019 0.000 0.291 348 A C 0.087 177.656 177.584 -0.025 0.000 1.086 348 A CA -0.297 51.730 52.037 -0.017 0.000 0.677 348 A CB 1.036 20.038 19.000 0.004 0.000 1.278 348 A HN 0.482 nan 8.150 nan 0.000 0.414 349 G N 0.378 109.183 108.800 0.008 0.000 2.380 349 G HA2 0.637 4.608 3.960 0.019 0.000 0.262 349 G HA3 0.637 4.608 3.960 0.019 0.000 0.262 349 G C 0.484 175.410 174.900 0.043 0.000 1.243 349 G CA 0.464 45.553 45.100 -0.020 0.000 0.865 349 G HN 1.752 nan 8.290 nan 0.000 0.513 350 A N 1.709 124.534 122.820 0.008 0.000 2.520 350 A HA 0.564 4.895 4.320 0.019 0.000 0.235 350 A C 1.135 178.791 177.584 0.120 0.000 1.065 350 A CA 0.493 52.559 52.037 0.048 0.000 0.764 350 A CB 0.093 19.110 19.000 0.028 0.000 1.002 350 A HN 1.775 nan 8.150 nan 0.000 0.502 351 A N 1.140 124.012 122.820 0.087 0.000 2.313 351 A HA 0.625 4.957 4.320 0.019 0.000 0.261 351 A C 0.938 178.574 177.584 0.085 0.000 1.090 351 A CA 0.156 52.246 52.037 0.088 0.000 0.807 351 A CB -0.184 18.846 19.000 0.051 0.000 1.055 351 A HN 2.160 nan 8.150 nan 0.000 0.492 352 A N -0.159 122.705 122.820 0.073 0.000 2.251 352 A HA 0.552 4.884 4.320 0.019 0.000 0.278 352 A C 1.352 178.959 177.584 0.039 0.000 1.206 352 A CA 0.413 52.487 52.037 0.062 0.000 0.822 352 A CB -0.149 18.883 19.000 0.053 0.000 1.187 352 A HN 1.712 nan 8.150 nan 0.000 0.504 353 S N -1.591 114.127 115.700 0.029 0.000 3.036 353 S HA 0.093 4.574 4.470 0.019 0.000 0.194 353 S C 1.623 176.225 174.600 0.003 0.000 0.797 353 S CA 0.642 58.851 58.200 0.014 0.000 0.822 353 S CB -0.758 62.447 63.200 0.009 0.000 0.810 353 S HN 0.786 nan 8.310 nan 0.000 0.629 354 E N 1.260 121.457 120.200 -0.005 0.000 1.998 354 E HA -0.067 4.295 4.350 0.019 0.000 0.195 354 E C -0.163 176.425 176.600 -0.020 0.000 0.994 354 E CA 1.322 57.706 56.400 -0.027 0.000 0.835 354 E CB -0.153 29.520 29.700 -0.046 0.000 0.786 354 E HN 0.513 nan 8.360 nan 0.000 0.467 355 S N -0.402 115.299 115.700 0.003 0.000 3.587 355 S HA -0.207 4.275 4.470 0.019 0.000 0.337 355 S C 0.791 175.386 174.600 -0.008 0.000 1.119 355 S CA 0.569 58.789 58.200 0.034 0.000 0.976 355 S CB -2.075 61.149 63.200 0.040 0.000 0.922 355 S HN 0.502 nan 8.310 nan 0.000 0.503 356 L N -0.153 120.990 121.223 -0.134 0.000 2.043 356 L HA -0.148 4.204 4.340 0.019 0.000 0.212 356 L C 1.896 178.612 176.870 -0.257 0.000 1.075 356 L CA 2.004 56.689 54.840 -0.258 0.000 0.752 356 L CB -0.207 41.559 42.059 -0.488 0.000 0.891 356 L HN 0.515 nan 8.230 nan 0.000 0.432 357 F N -0.525 119.438 119.950 0.021 0.000 2.583 357 F HA -0.142 4.395 4.527 0.018 0.000 0.297 357 F C 1.774 177.577 175.800 0.006 0.000 1.131 357 F CA 0.688 58.688 58.000 0.000 0.000 1.467 357 F CB -0.349 38.642 39.000 -0.015 0.000 1.097 357 F HN 0.099 nan 8.300 nan 0.000 0.586 358 I N -1.514 119.152 120.570 0.160 0.000 3.854 358 I HA 0.005 4.187 4.170 0.019 0.000 0.312 358 I C 1.443 177.680 176.117 0.201 0.000 1.273 358 I CA 0.019 61.413 61.300 0.158 0.000 1.298 358 I CB -0.601 37.464 38.000 0.108 0.000 1.071 358 I HN -0.046 nan 8.210 nan 0.000 0.428 359 S N 1.767 117.563 115.700 0.160 0.000 2.626 359 S HA 0.021 4.502 4.470 0.019 0.000 0.257 359 S C 1.344 176.091 174.600 0.245 0.000 1.288 359 S CA 0.017 58.315 58.200 0.163 0.000 0.980 359 S CB 0.232 63.536 63.200 0.174 0.000 0.975 359 S HN 0.418 nan 8.310 nan 0.000 0.577 360 N N 0.196 118.942 118.700 0.078 0.000 2.520 360 N HA -0.154 4.597 4.740 0.019 0.000 0.185 360 N C 1.021 176.560 175.510 0.048 0.000 1.068 360 N CA 1.142 54.204 53.050 0.019 0.000 0.911 360 N CB -1.012 37.357 38.487 -0.197 0.000 0.961 360 N HN 0.763 nan 8.380 nan 0.000 0.446 361 H N -0.286 118.857 119.070 0.122 0.000 2.555 361 H HA 0.263 4.831 4.556 0.019 0.000 0.269 361 H C 0.545 175.906 175.328 0.056 0.000 0.988 361 H CA 0.843 56.927 56.048 0.060 0.000 1.178 361 H CB 0.303 30.055 29.762 -0.017 0.000 1.373 361 H HN 0.412 nan 8.280 nan 0.000 0.588 362 A N 0.142 123.068 122.820 0.177 0.000 2.577 362 A HA 0.332 4.663 4.320 0.019 0.000 0.280 362 A C -0.602 176.839 177.584 -0.239 0.000 1.331 362 A CA -0.267 51.767 52.037 -0.006 0.000 0.935 362 A CB -0.246 18.733 19.000 -0.035 0.000 1.082 362 A HN 0.141 nan 8.150 nan 0.000 0.525 363 Y N 0.000 120.325 120.300 0.042 0.000 2.660 363 Y HA 0.000 4.561 4.550 0.018 0.000 0.201 363 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 363 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758