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 3m3l_1_G DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.034 0.000 0.988 4 K CA 0.000 56.299 56.287 0.019 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 5 T N 2.679 117.254 114.554 0.035 0.000 2.799 5 T HA 0.131 4.481 4.350 -0.000 0.000 0.296 5 T C -0.068 174.651 174.700 0.032 0.000 0.947 5 T CA -0.327 61.807 62.100 0.057 0.000 1.141 5 T CB 0.467 69.361 68.868 0.043 0.000 0.891 5 T HN 0.281 nan 8.240 nan 0.000 0.533 6 V N 5.308 125.247 119.914 0.041 0.000 2.521 6 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 6 V C 0.532 176.638 176.094 0.021 0.000 1.034 6 V CA -0.456 61.802 62.300 -0.071 0.000 1.045 6 V CB 0.948 32.555 31.823 -0.360 0.000 0.974 6 V HN 0.643 nan 8.190 nan 0.000 0.480 7 V N 6.737 126.638 119.914 -0.021 0.000 2.389 7 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 7 V C 0.157 176.245 176.094 -0.010 0.000 1.049 7 V CA -0.274 62.029 62.300 0.006 0.000 0.932 7 V CB 1.251 33.068 31.823 -0.011 0.000 1.011 7 V HN 0.610 nan 8.190 nan 0.000 0.475 8 V N 4.387 124.323 119.914 0.037 0.000 2.407 8 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 8 V C 0.486 176.568 176.094 -0.019 0.000 1.037 8 V CA -0.185 62.120 62.300 0.008 0.000 0.900 8 V CB 1.757 33.617 31.823 0.061 0.000 0.983 8 V HN 0.890 nan 8.190 nan 0.000 0.459 9 T N 3.804 118.327 114.554 -0.051 0.000 2.829 9 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 9 T C -0.247 174.398 174.700 -0.092 0.000 0.990 9 T CA 0.049 62.108 62.100 -0.068 0.000 1.028 9 T CB 1.243 70.072 68.868 -0.065 0.000 0.951 9 T HN 0.939 nan 8.240 nan 0.000 0.460 10 T N 3.513 117.993 114.554 -0.123 0.000 2.681 10 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 10 T C -1.723 172.861 174.700 -0.193 0.000 1.157 10 T CA -0.665 61.343 62.100 -0.153 0.000 1.025 10 T CB 1.177 69.954 68.868 -0.152 0.000 1.441 10 T HN 0.676 nan 8.240 nan 0.000 0.504 11 I N 1.424 121.865 120.570 -0.215 0.000 2.686 11 I HA 0.530 4.700 4.170 -0.000 0.000 0.295 11 I C -1.117 174.904 176.117 -0.159 0.000 1.114 11 I CA -1.288 59.871 61.300 -0.235 0.000 1.038 11 I CB 1.691 39.437 38.000 -0.423 0.000 1.238 11 I HN 0.581 nan 8.210 nan 0.000 0.420 12 L N 6.154 127.309 121.223 -0.112 0.000 2.515 12 L HA 0.278 4.618 4.340 -0.000 0.000 0.281 12 L C -0.619 176.251 176.870 -0.001 0.000 1.131 12 L CA 0.413 55.225 54.840 -0.047 0.000 0.905 12 L CB -0.230 41.826 42.059 -0.005 0.000 1.246 12 L HN 0.504 nan 8.230 nan 0.000 0.463 13 E N 2.147 122.361 120.200 0.024 0.000 2.313 13 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 13 E C -1.147 175.493 176.600 0.066 0.000 0.898 13 E CA -0.342 56.118 56.400 0.099 0.000 0.803 13 E CB 1.454 31.256 29.700 0.171 0.000 1.286 13 E HN 0.359 nan 8.360 nan 0.000 0.401 14 S N 5.545 121.236 115.700 -0.015 0.000 2.564 14 S HA 0.301 4.770 4.470 -0.000 0.000 0.278 14 S C -1.913 172.303 174.600 -0.640 0.000 1.333 14 S CA -0.840 57.199 58.200 -0.267 0.000 1.048 14 S CB 0.957 64.089 63.200 -0.114 0.000 0.900 14 S HN 0.508 nan 8.310 nan 0.000 0.505 15 P HA 0.228 nan 4.420 nan 0.000 0.254 15 P C -0.225 176.549 177.300 -0.877 0.000 1.620 15 P CA -0.115 62.328 63.100 -1.096 0.000 1.050 15 P CB -0.072 30.762 31.700 -1.444 0.000 1.539 16 Y N -0.032 120.027 120.300 -0.402 0.000 2.176 16 Y HA 0.038 4.587 4.550 -0.000 0.000 0.291 16 Y C 1.391 177.128 175.900 -0.272 0.000 1.122 16 Y CA 1.029 58.992 58.100 -0.228 0.000 1.128 16 Y CB -0.029 38.382 38.460 -0.082 0.000 1.005 16 Y HN -0.235 nan 8.280 nan 0.000 0.509 17 V N 1.276 121.142 119.914 -0.080 0.000 2.612 17 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 17 V C -0.718 175.332 176.094 -0.074 0.000 1.059 17 V CA -0.895 61.333 62.300 -0.121 0.000 0.886 17 V CB 1.709 33.444 31.823 -0.146 0.000 1.007 17 V HN 0.080 nan 8.190 nan 0.000 0.426 18 M N 4.565 124.147 119.600 -0.030 0.000 2.501 18 M HA 0.595 5.075 4.480 -0.000 0.000 0.293 18 M C -0.707 175.678 176.300 0.141 0.000 1.192 18 M CA -0.588 54.734 55.300 0.037 0.000 0.886 18 M CB 2.565 35.153 32.600 -0.019 0.000 1.710 18 M HN 0.376 nan 8.290 nan 0.000 0.457 19 M N 2.447 122.130 119.600 0.139 0.000 2.227 19 M HA 0.215 4.695 4.480 -0.000 0.000 0.349 19 M C -0.196 176.088 176.300 -0.027 0.000 1.443 19 M CA 0.184 55.517 55.300 0.054 0.000 1.110 19 M CB 0.338 32.966 32.600 0.047 0.000 1.773 19 M HN 0.570 nan 8.290 nan 0.000 0.463 20 K N 2.709 123.014 120.400 -0.158 0.000 2.448 20 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 20 K C 0.214 176.770 176.600 -0.074 0.000 1.009 20 K CA 0.229 56.350 56.287 -0.276 0.000 0.995 20 K CB 0.537 32.484 32.500 -0.922 0.000 0.917 20 K HN 0.460 nan 8.250 nan 0.000 0.481 21 K N 2.864 123.283 120.400 0.031 0.000 2.511 21 K HA -0.172 4.148 4.320 -0.000 0.000 0.280 21 K C -0.193 176.561 176.600 0.256 0.000 1.008 21 K CA 0.452 56.810 56.287 0.118 0.000 1.050 21 K CB 0.150 32.705 32.500 0.093 0.000 0.889 21 K HN 0.594 nan 8.250 nan 0.000 0.484 22 N N 2.277 121.068 118.700 0.152 0.000 2.753 22 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 22 N C -0.583 174.958 175.510 0.051 0.000 1.097 22 N CA 1.117 54.219 53.050 0.087 0.000 0.786 22 N CB -1.406 37.103 38.487 0.037 0.000 1.137 22 N HN 0.633 nan 8.380 nan 0.000 0.566 23 H N 0.272 119.317 119.070 -0.043 0.000 2.551 23 H HA 0.099 4.655 4.556 -0.000 0.000 0.271 23 H C 1.767 177.040 175.328 -0.091 0.000 0.984 23 H CA 0.647 56.653 56.048 -0.070 0.000 1.164 23 H CB 0.394 30.098 29.762 -0.097 0.000 1.437 23 H HN 0.390 nan 8.280 nan 0.000 0.550 24 E N 0.569 120.787 120.200 0.029 0.000 2.333 24 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 24 E C 0.891 177.479 176.600 -0.021 0.000 1.007 24 E CA 0.885 57.280 56.400 -0.009 0.000 0.845 24 E CB -0.026 29.677 29.700 0.005 0.000 0.766 24 E HN 0.378 nan 8.360 nan 0.000 0.507 25 M N 0.631 120.215 119.600 -0.028 0.000 2.502 25 M HA 0.281 4.761 4.480 -0.000 0.000 0.243 25 M C 1.206 177.483 176.300 -0.038 0.000 1.130 25 M CA -0.002 55.279 55.300 -0.031 0.000 1.055 25 M CB -0.325 32.255 32.600 -0.033 0.000 1.457 25 M HN 0.024 nan 8.290 nan 0.000 0.488 26 L N 0.787 121.982 121.223 -0.047 0.000 2.543 26 L HA 0.132 4.472 4.340 -0.000 0.000 0.231 26 L C 0.319 177.168 176.870 -0.036 0.000 1.194 26 L CA -0.296 54.516 54.840 -0.046 0.000 0.823 26 L CB 0.501 42.532 42.059 -0.046 0.000 1.374 26 L HN 0.201 nan 8.230 nan 0.000 0.507 27 E N -0.838 119.346 120.200 -0.027 0.000 2.256 27 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 27 E C -0.044 176.548 176.600 -0.012 0.000 0.892 27 E CA -0.422 55.968 56.400 -0.016 0.000 0.775 27 E CB 1.916 31.608 29.700 -0.012 0.000 1.207 27 E HN 0.727 nan 8.360 nan 0.000 0.420 28 G N 2.428 111.230 108.800 0.005 0.000 2.488 28 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.237 28 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.237 28 G C 0.110 175.042 174.900 0.053 0.000 1.209 28 G CA 0.216 45.327 45.100 0.017 0.000 0.929 28 G HN 0.674 nan 8.290 nan 0.000 0.578 29 N N 0.251 118.973 118.700 0.037 0.000 2.395 29 N HA 0.108 4.848 4.740 -0.000 0.000 0.175 29 N C 1.764 177.336 175.510 0.103 0.000 1.029 29 N CA 0.775 53.889 53.050 0.105 0.000 0.897 29 N CB 0.154 38.641 38.487 -0.001 0.000 0.991 29 N HN 0.479 nan 8.380 nan 0.000 0.441 30 E N 1.494 121.718 120.200 0.040 0.000 2.418 30 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 30 E C 1.484 178.090 176.600 0.009 0.000 1.026 30 E CA 0.571 56.999 56.400 0.046 0.000 0.862 30 E CB 0.163 29.896 29.700 0.056 0.000 0.799 30 E HN 0.210 nan 8.360 nan 0.000 0.518 31 R N -0.943 119.497 120.500 -0.100 0.000 2.152 31 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 31 R C -0.007 176.043 176.300 -0.417 0.000 1.117 31 R CA 0.796 56.722 56.100 -0.291 0.000 0.981 31 R CB -0.026 29.918 30.300 -0.595 0.000 0.870 31 R HN 0.156 nan 8.270 nan 0.000 0.451 32 Y N 0.230 120.513 120.300 -0.029 0.000 2.528 32 Y HA 0.274 4.824 4.550 -0.000 0.000 0.335 32 Y C 0.150 176.018 175.900 -0.055 0.000 1.093 32 Y CA -1.306 56.765 58.100 -0.049 0.000 1.134 32 Y CB 1.361 39.806 38.460 -0.023 0.000 1.253 32 Y HN 0.002 nan 8.280 nan 0.000 0.478 33 E N 0.130 120.384 120.200 0.089 0.000 2.429 33 E HA 0.844 5.194 4.350 -0.000 0.000 0.276 33 E C -0.722 175.700 176.600 -0.296 0.000 0.953 33 E CA -1.203 55.199 56.400 0.002 0.000 0.787 33 E CB 2.702 32.477 29.700 0.125 0.000 1.307 33 E HN 0.866 nan 8.360 nan 0.000 0.458 34 G N 0.033 108.412 108.800 -0.701 0.000 2.369 34 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.307 34 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.307 34 G C -0.565 173.583 174.900 -1.254 0.000 1.327 34 G CA -0.328 43.817 45.100 -1.591 0.000 0.963 34 G HN 0.642 nan 8.290 nan 0.000 0.590 35 Y N -0.209 119.243 120.300 -1.413 0.000 2.114 35 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 35 Y C 3.004 178.819 175.900 -0.141 0.000 1.165 35 Y CA 3.187 60.994 58.100 -0.489 0.000 1.148 35 Y CB -0.233 38.175 38.460 -0.086 0.000 0.972 35 Y HN 0.534 nan 8.280 nan 0.000 0.504 36 C N -1.153 118.246 119.300 0.166 0.000 2.468 36 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 36 C C 2.688 177.646 174.990 -0.053 0.000 1.400 36 C CA 0.686 59.766 59.018 0.105 0.000 1.770 36 C CB -1.008 26.821 27.740 0.149 0.000 1.905 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.048 120.910 119.914 -0.086 0.000 2.379 37 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 37 V C 2.090 178.180 176.094 -0.006 0.000 1.044 37 V CA 2.086 64.369 62.300 -0.028 0.000 1.036 37 V CB -0.566 31.251 31.823 -0.011 0.000 0.664 37 V HN 0.442 nan 8.190 nan 0.000 0.453 38 D N -0.106 120.276 120.400 -0.029 0.000 2.144 38 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 38 D C 1.925 178.170 176.300 -0.092 0.000 0.978 38 D CA 1.033 55.036 54.000 0.005 0.000 0.833 38 D CB -0.219 40.638 40.800 0.094 0.000 0.961 38 D HN 0.341 nan 8.370 nan 0.000 0.470 39 L N 0.874 121.980 121.223 -0.195 0.000 2.056 39 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 39 L C 2.094 178.845 176.870 -0.198 0.000 1.078 39 L CA 1.675 56.368 54.840 -0.244 0.000 0.749 39 L CB -0.757 41.090 42.059 -0.353 0.000 0.901 39 L HN -0.035 nan 8.230 nan 0.000 0.433 40 A N -0.286 122.420 122.820 -0.191 0.000 1.908 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 40 A C 2.468 179.818 177.584 -0.389 0.000 1.181 40 A CA 1.973 53.830 52.037 -0.300 0.000 0.627 40 A CB -1.230 17.591 19.000 -0.298 0.000 0.818 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 A N -0.622 122.110 122.820 -0.147 0.000 1.902 41 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 41 A C 2.003 179.539 177.584 -0.080 0.000 1.181 41 A CA 1.654 53.683 52.037 -0.014 0.000 0.623 41 A CB -0.411 18.645 19.000 0.094 0.000 0.818 41 A HN 0.519 nan 8.150 nan 0.000 0.443 42 E N -0.281 119.878 120.200 -0.069 0.000 2.107 42 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 42 E C 2.052 178.658 176.600 0.009 0.000 0.982 42 E CA 0.765 57.169 56.400 0.008 0.000 0.809 42 E CB -0.243 29.472 29.700 0.026 0.000 0.756 42 E HN 0.549 nan 8.360 nan 0.000 0.459 43 I N 1.165 121.666 120.570 -0.116 0.000 2.179 43 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 43 I C 2.492 178.400 176.117 -0.348 0.000 1.088 43 I CA 1.042 62.262 61.300 -0.133 0.000 1.357 43 I CB -1.372 36.569 38.000 -0.098 0.000 1.051 43 I HN -0.053 nan 8.210 nan 0.000 0.409 44 A N 0.681 123.116 122.820 -0.642 0.000 1.933 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 44 A C 2.458 179.658 177.584 -0.641 0.000 1.175 44 A CA 1.876 53.161 52.037 -1.254 0.000 0.628 44 A CB -0.534 17.948 19.000 -0.862 0.000 0.814 44 A HN 0.399 nan 8.150 nan 0.000 0.444 45 K N -1.068 119.141 120.400 -0.317 0.000 2.002 45 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 45 K C 1.982 178.436 176.600 -0.243 0.000 1.048 45 K CA 1.620 57.766 56.287 -0.234 0.000 0.930 45 K CB -0.357 32.019 32.500 -0.205 0.000 0.714 45 K HN 0.647 nan 8.250 nan 0.000 0.438 46 H N -0.829 118.148 119.070 -0.156 0.000 2.457 46 H HA -0.062 4.494 4.556 -0.000 0.000 0.294 46 H C 1.911 177.191 175.328 -0.080 0.000 1.064 46 H CA 1.336 57.327 56.048 -0.095 0.000 1.330 46 H CB 0.113 29.835 29.762 -0.068 0.000 1.395 46 H HN 0.340 nan 8.280 nan 0.000 0.541 47 C N -0.248 119.032 119.300 -0.033 0.000 2.799 47 C HA 0.255 4.715 4.460 -0.000 0.000 0.267 47 C C 1.578 176.592 174.990 0.040 0.000 1.257 47 C CA 0.530 59.572 59.018 0.040 0.000 1.702 47 C CB -0.429 27.416 27.740 0.175 0.000 1.934 47 C HN 0.782 nan 8.230 nan 0.000 0.594 48 G N 1.907 110.655 108.800 -0.088 0.000 2.298 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 48 G C -0.334 174.612 174.900 0.076 0.000 1.075 48 G CA 0.533 45.615 45.100 -0.029 0.000 0.960 48 G HN 0.739 nan 8.290 nan 0.000 0.502 49 F N -1.776 118.207 119.950 0.055 0.000 2.577 49 F HA 0.884 5.411 4.527 -0.000 0.000 0.318 49 F C -0.090 175.797 175.800 0.145 0.000 1.065 49 F CA -2.331 55.715 58.000 0.076 0.000 0.929 49 F CB 1.309 40.346 39.000 0.062 0.000 1.237 49 F HN 0.016 nan 8.300 nan 0.000 0.468 50 K N 1.497 122.145 120.400 0.414 0.000 2.098 50 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 50 K C -1.635 175.244 176.600 0.466 0.000 0.973 50 K CA -0.793 55.684 56.287 0.317 0.000 0.898 50 K CB 1.740 34.318 32.500 0.129 0.000 1.057 50 K HN 0.848 nan 8.250 nan 0.000 0.447 51 Y N -1.601 118.820 120.300 0.201 0.000 2.609 51 Y HA 0.487 5.036 4.550 -0.000 0.000 0.336 51 Y C -1.446 174.517 175.900 0.106 0.000 1.129 51 Y CA -1.349 56.863 58.100 0.186 0.000 1.040 51 Y CB 1.349 40.000 38.460 0.318 0.000 1.310 51 Y HN 0.371 nan 8.280 nan 0.000 0.460 52 K N 3.243 123.751 120.400 0.180 0.000 2.413 52 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 52 K C -1.708 174.996 176.600 0.173 0.000 0.946 52 K CA -0.637 55.705 56.287 0.091 0.000 0.823 52 K CB 1.131 33.663 32.500 0.053 0.000 1.109 52 K HN 0.890 nan 8.250 nan 0.000 0.427 53 L N 4.101 125.433 121.223 0.180 0.000 2.360 53 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 53 L C 0.381 177.278 176.870 0.044 0.000 1.121 53 L CA -0.183 54.726 54.840 0.115 0.000 0.845 53 L CB 0.887 43.000 42.059 0.090 0.000 1.143 53 L HN 0.739 nan 8.230 nan 0.000 0.452 54 T N 1.026 115.573 114.554 -0.012 0.000 2.876 54 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 54 T C -0.327 174.321 174.700 -0.087 0.000 1.014 54 T CA -0.889 61.199 62.100 -0.020 0.000 0.986 54 T CB 1.774 70.644 68.868 0.004 0.000 1.021 54 T HN 0.153 nan 8.240 nan 0.000 0.458 55 I N 3.434 123.954 120.570 -0.082 0.000 2.371 55 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 55 I C 1.077 177.155 176.117 -0.066 0.000 1.028 55 I CA -1.044 60.192 61.300 -0.106 0.000 1.345 55 I CB 1.081 39.034 38.000 -0.077 0.000 1.407 55 I HN 0.684 nan 8.210 nan 0.000 0.501 56 V N 7.877 127.739 119.914 -0.087 0.000 2.625 56 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 56 V C 1.639 177.710 176.094 -0.039 0.000 1.055 56 V CA 0.992 63.253 62.300 -0.065 0.000 1.209 56 V CB 0.848 32.613 31.823 -0.096 0.000 0.877 56 V HN 1.042 nan 8.190 nan 0.000 0.489 57 G N 5.148 113.938 108.800 -0.016 0.000 2.476 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 57 G C 0.907 175.806 174.900 -0.002 0.000 1.164 57 G CA 0.983 46.081 45.100 -0.004 0.000 0.768 57 G HN 1.034 nan 8.290 nan 0.000 0.560 58 D N -0.744 119.657 120.400 0.001 0.000 2.339 58 D HA 0.237 4.877 4.640 -0.000 0.000 0.217 58 D C 1.674 177.975 176.300 0.002 0.000 1.050 58 D CA 0.553 54.559 54.000 0.009 0.000 0.856 58 D CB -0.617 40.197 40.800 0.023 0.000 0.922 58 D HN 0.548 nan 8.370 nan 0.000 0.518 59 G N 0.158 108.944 108.800 -0.024 0.000 2.179 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G C 0.061 174.925 174.900 -0.059 0.000 1.010 59 G CA 0.496 45.569 45.100 -0.045 0.000 0.736 59 G HN 0.503 nan 8.290 nan 0.000 0.513 60 K N -1.722 118.644 120.400 -0.057 0.000 2.281 60 K HA 0.617 4.937 4.320 -0.000 0.000 0.242 60 K C 0.662 177.208 176.600 -0.090 0.000 0.971 60 K CA -1.064 55.220 56.287 -0.004 0.000 0.834 60 K CB 1.185 33.732 32.500 0.078 0.000 1.181 60 K HN 0.014 nan 8.250 nan 0.000 0.435 61 Y N 0.445 120.785 120.300 0.066 0.000 2.153 61 Y HA 0.092 4.642 4.550 -0.000 0.000 0.289 61 Y C 1.116 177.078 175.900 0.102 0.000 1.119 61 Y CA 1.094 59.231 58.100 0.062 0.000 1.116 61 Y CB 0.507 39.002 38.460 0.059 0.000 1.004 61 Y HN 0.768 nan 8.280 nan 0.000 0.501 62 G N -0.652 108.332 108.800 0.306 0.000 2.404 62 G HA2 0.462 4.422 3.960 -0.000 0.000 0.230 62 G HA3 0.462 4.422 3.960 -0.000 0.000 0.230 62 G C -1.699 173.437 174.900 0.393 0.000 1.516 62 G CA -0.513 44.781 45.100 0.323 0.000 1.026 62 G HN 0.435 nan 8.290 nan 0.000 0.660 63 A N 2.408 125.414 122.820 0.310 0.000 2.527 63 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 63 A C -0.063 177.394 177.584 -0.212 0.000 1.117 63 A CA -0.856 51.255 52.037 0.123 0.000 0.723 63 A CB 1.724 20.747 19.000 0.038 0.000 1.313 63 A HN 1.022 nan 8.150 nan 0.000 0.411 64 R N 1.464 121.501 120.500 -0.772 0.000 2.202 64 R HA 0.160 4.500 4.340 -0.000 0.000 0.334 64 R C -0.670 175.362 176.300 -0.446 0.000 1.036 64 R CA -0.429 55.061 56.100 -1.017 0.000 0.878 64 R CB 0.446 29.849 30.300 -1.494 0.000 1.067 64 R HN 0.866 nan 8.270 nan 0.000 0.457 65 D N 3.708 123.939 120.400 -0.281 0.000 2.531 65 D HA -0.084 4.556 4.640 -0.000 0.000 0.239 65 D C 0.722 176.932 176.300 -0.151 0.000 1.144 65 D CA 0.384 54.291 54.000 -0.156 0.000 0.869 65 D CB 1.306 42.049 40.800 -0.095 0.000 1.160 65 D HN 0.696 nan 8.370 nan 0.000 0.484 66 A N 4.756 127.510 122.820 -0.110 0.000 1.933 66 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 66 A C 1.654 179.197 177.584 -0.068 0.000 1.175 66 A CA 1.906 53.890 52.037 -0.089 0.000 0.628 66 A CB -0.127 18.840 19.000 -0.055 0.000 0.814 66 A HN 0.793 nan 8.150 nan 0.000 0.444 67 D N -1.504 118.863 120.400 -0.055 0.000 2.290 67 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 67 D C 1.720 177.995 176.300 -0.040 0.000 0.967 67 D CA 1.659 55.635 54.000 -0.039 0.000 0.893 67 D CB -1.257 39.526 40.800 -0.029 0.000 1.037 67 D HN 0.300 nan 8.370 nan 0.000 0.477 68 T N 0.419 114.946 114.554 -0.046 0.000 2.821 68 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 68 T C 0.852 175.526 174.700 -0.043 0.000 1.046 68 T CA 1.179 63.255 62.100 -0.039 0.000 1.139 68 T CB -0.088 68.756 68.868 -0.040 0.000 0.871 68 T HN 0.258 nan 8.240 nan 0.000 0.454 69 K N -0.198 120.152 120.400 -0.085 0.000 3.391 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.307 69 K C -0.463 176.077 176.600 -0.099 0.000 1.304 69 K CA 0.203 56.414 56.287 -0.127 0.000 0.904 69 K CB -1.976 30.485 32.500 -0.065 0.000 1.293 69 K HN 0.432 nan 8.250 nan 0.000 0.470 70 I N 0.999 121.541 120.570 -0.046 0.000 2.441 70 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 70 I C 0.698 176.857 176.117 0.070 0.000 1.049 70 I CA -0.324 61.026 61.300 0.085 0.000 1.381 70 I CB 0.317 38.324 38.000 0.011 0.000 1.409 70 I HN 0.010 nan 8.210 nan 0.000 0.523 71 W N 6.620 128.094 121.300 0.289 0.000 2.266 71 W HA 0.122 4.782 4.660 0.000 0.000 0.317 71 W C 0.576 177.225 176.519 0.216 0.000 1.310 71 W CA -0.141 57.328 57.345 0.207 0.000 1.207 71 W CB 0.385 29.921 29.460 0.126 0.000 1.199 71 W HN 0.538 nan 8.180 nan 0.000 0.544 72 N N 1.845 120.754 118.700 0.349 0.000 2.725 72 N HA 0.778 5.518 4.740 -0.000 0.000 0.312 72 N C 0.596 176.245 175.510 0.232 0.000 1.295 72 N CA 0.059 53.253 53.050 0.241 0.000 0.914 72 N CB -0.011 38.557 38.487 0.135 0.000 1.177 72 N HN 0.682 nan 8.380 nan 0.000 0.601 73 G N -0.728 108.158 108.800 0.142 0.000 2.601 73 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 73 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 73 G C 0.664 175.601 174.900 0.062 0.000 1.289 73 G CA 0.529 45.682 45.100 0.089 0.000 0.920 73 G HN 0.668 nan 8.290 nan 0.000 0.571 74 M N -0.556 119.048 119.600 0.007 0.000 2.159 74 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 74 M C 2.789 179.073 176.300 -0.027 0.000 1.063 74 M CA 2.019 57.302 55.300 -0.028 0.000 1.110 74 M CB -0.538 32.022 32.600 -0.067 0.000 1.374 74 M HN 0.384 nan 8.290 nan 0.000 0.411 75 V N 0.269 120.186 119.914 0.005 0.000 2.332 75 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 75 V C 2.577 178.606 176.094 -0.108 0.000 1.055 75 V CA 2.209 64.443 62.300 -0.111 0.000 1.038 75 V CB -1.705 30.049 31.823 -0.115 0.000 0.651 75 V HN 0.634 nan 8.190 nan 0.000 0.450 76 G N -0.540 108.323 108.800 0.104 0.000 2.418 76 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 76 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 76 G C 1.443 176.444 174.900 0.169 0.000 1.158 76 G CA 0.810 46.052 45.100 0.238 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 E N 0.105 120.356 120.200 0.086 0.000 2.118 77 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 77 E C 2.553 179.138 176.600 -0.025 0.000 0.992 77 E CA 0.624 57.054 56.400 0.049 0.000 0.804 77 E CB -0.183 29.524 29.700 0.012 0.000 0.741 77 E HN 0.425 nan 8.360 nan 0.000 0.458 78 L N 0.373 121.532 121.223 -0.107 0.000 2.072 78 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 78 L C 2.520 179.251 176.870 -0.232 0.000 1.079 78 L CA 0.577 55.315 54.840 -0.171 0.000 0.752 78 L CB -0.402 41.519 42.059 -0.229 0.000 0.906 78 L HN 0.014 nan 8.230 nan 0.000 0.436 79 V N -0.925 118.776 119.914 -0.355 0.000 2.343 79 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 79 V C 1.812 177.581 176.094 -0.542 0.000 1.051 79 V CA 1.782 63.749 62.300 -0.554 0.000 1.036 79 V CB -0.622 30.692 31.823 -0.847 0.000 0.654 79 V HN 0.370 nan 8.190 nan 0.000 0.451 80 Y N 0.224 120.506 120.300 -0.031 0.000 2.461 80 Y HA 0.463 5.013 4.550 -0.000 0.000 0.277 80 Y C 1.798 177.685 175.900 -0.022 0.000 1.182 80 Y CA 0.201 58.295 58.100 -0.009 0.000 1.276 80 Y CB -0.264 38.205 38.460 0.015 0.000 1.087 80 Y HN 0.305 nan 8.280 nan 0.000 0.519 81 G N 0.167 108.979 108.800 0.021 0.000 2.137 81 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 81 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 81 G C 1.191 176.099 174.900 0.012 0.000 1.002 81 G CA 0.351 45.453 45.100 0.002 0.000 0.702 81 G HN 0.288 nan 8.290 nan 0.000 0.515 82 K N -0.401 120.014 120.400 0.026 0.000 2.361 82 K HA 0.547 4.867 4.320 -0.000 0.000 0.196 82 K C 1.047 177.642 176.600 -0.008 0.000 1.039 82 K CA 1.114 57.413 56.287 0.020 0.000 1.001 82 K CB 0.657 33.181 32.500 0.041 0.000 0.795 82 K HN 1.165 nan 8.250 nan 0.000 0.495 83 A N 0.765 123.567 122.820 -0.030 0.000 2.572 83 A HA 0.416 4.735 4.320 -0.000 0.000 0.295 83 A C -0.519 177.018 177.584 -0.078 0.000 1.072 83 A CA -0.653 51.354 52.037 -0.049 0.000 0.691 83 A CB 1.244 20.213 19.000 -0.052 0.000 1.291 83 A HN -0.096 nan 8.150 nan 0.000 0.404 84 D N 0.028 120.372 120.400 -0.093 0.000 2.271 84 D HA 0.190 4.830 4.640 -0.000 0.000 0.206 84 D C 0.190 176.398 176.300 -0.153 0.000 0.967 84 D CA 1.326 55.249 54.000 -0.129 0.000 0.867 84 D CB 0.660 41.367 40.800 -0.155 0.000 0.960 84 D HN 0.496 nan 8.370 nan 0.000 0.509 85 I N -0.571 119.918 120.570 -0.136 0.000 2.882 85 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 85 I C -2.061 173.996 176.117 -0.100 0.000 1.462 85 I CA -0.835 60.386 61.300 -0.132 0.000 1.000 85 I CB 2.110 40.020 38.000 -0.150 0.000 1.340 85 I HN -0.195 nan 8.210 nan 0.000 0.462 86 A N 7.510 130.275 122.820 -0.092 0.000 2.318 86 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 86 A C -1.160 176.408 177.584 -0.027 0.000 1.159 86 A CA -0.419 51.578 52.037 -0.066 0.000 0.799 86 A CB 0.829 19.785 19.000 -0.073 0.000 1.194 86 A HN 0.556 nan 8.150 nan 0.000 0.479 87 I N 2.407 122.956 120.570 -0.035 0.000 2.466 87 I HA 0.615 4.785 4.170 -0.000 0.000 0.279 87 I C 0.180 176.283 176.117 -0.023 0.000 1.033 87 I CA 0.071 61.353 61.300 -0.029 0.000 1.123 87 I CB 1.384 39.336 38.000 -0.080 0.000 1.237 87 I HN 0.825 nan 8.210 nan 0.000 0.460 88 A N 7.597 130.440 122.820 0.037 0.000 2.566 88 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 88 A C -2.861 174.660 177.584 -0.106 0.000 1.071 88 A CA -0.963 51.048 52.037 -0.043 0.000 0.658 88 A CB 1.470 20.422 19.000 -0.080 0.000 1.285 88 A HN 0.339 nan 8.150 nan 0.000 0.427 89 P HA 0.323 nan 4.420 nan 0.000 0.231 89 P C -0.961 175.793 177.300 -0.910 0.000 1.811 89 P CA 0.173 62.428 63.100 -1.408 0.000 1.051 89 P CB -0.243 30.341 31.700 -1.861 0.000 1.951 90 L N 2.454 123.488 121.223 -0.314 0.000 2.265 90 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 90 L C 0.022 176.998 176.870 0.178 0.000 1.033 90 L CA -0.015 54.880 54.840 0.092 0.000 0.814 90 L CB 1.124 43.331 42.059 0.247 0.000 1.203 90 L HN -0.032 nan 8.230 nan 0.000 0.423 91 T N 6.219 120.857 114.554 0.139 0.000 2.870 91 T HA 0.362 4.712 4.350 -0.000 0.000 0.300 91 T C 0.533 175.087 174.700 -0.243 0.000 0.989 91 T CA 0.007 62.133 62.100 0.043 0.000 1.139 91 T CB 0.113 68.980 68.868 -0.003 0.000 0.920 91 T HN 0.407 nan 8.240 nan 0.000 0.537 92 I N 4.286 124.523 120.570 -0.555 0.000 2.517 92 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 92 I C 1.113 176.937 176.117 -0.490 0.000 1.106 92 I CA 0.099 60.763 61.300 -1.061 0.000 1.402 92 I CB 0.169 37.664 38.000 -0.841 0.000 1.399 92 I HN 0.701 nan 8.210 nan 0.000 0.535 93 T N 2.994 117.350 114.554 -0.330 0.000 2.896 93 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 93 T C 0.406 175.106 174.700 -0.001 0.000 1.108 93 T CA -0.899 61.146 62.100 -0.093 0.000 1.004 93 T CB 1.740 70.614 68.868 0.010 0.000 1.159 93 T HN 0.366 nan 8.240 nan 0.000 0.499 94 L N 2.840 124.070 121.223 0.012 0.000 2.017 94 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 94 L C 2.707 179.632 176.870 0.090 0.000 1.073 94 L CA 2.624 57.488 54.840 0.041 0.000 0.745 94 L CB -0.943 41.128 42.059 0.021 0.000 0.894 94 L HN 0.808 nan 8.230 nan 0.000 0.432 95 V N -2.384 117.604 119.914 0.123 0.000 2.407 95 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 95 V C 2.569 178.813 176.094 0.250 0.000 1.055 95 V CA 1.837 64.262 62.300 0.208 0.000 1.049 95 V CB -1.012 30.963 31.823 0.252 0.000 0.662 95 V HN 0.474 nan 8.190 nan 0.000 0.455 96 R N 0.390 121.012 120.500 0.204 0.000 2.075 96 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 96 R C 2.411 178.736 176.300 0.041 0.000 1.126 96 R CA 1.636 57.768 56.100 0.054 0.000 0.963 96 R CB -0.413 30.033 30.300 0.244 0.000 0.858 96 R HN 0.600 nan 8.270 nan 0.000 0.435 97 E N 1.268 121.585 120.200 0.196 0.000 2.267 97 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 97 E C 1.281 177.900 176.600 0.033 0.000 0.998 97 E CA 1.255 57.750 56.400 0.158 0.000 0.830 97 E CB 0.096 29.898 29.700 0.170 0.000 0.751 97 E HN 0.345 nan 8.360 nan 0.000 0.491 98 E N -0.830 119.387 120.200 0.028 0.000 2.153 98 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 98 E C 1.872 178.439 176.600 -0.055 0.000 0.988 98 E CA 1.488 57.895 56.400 0.013 0.000 0.811 98 E CB 0.163 29.906 29.700 0.072 0.000 0.746 98 E HN 0.401 nan 8.360 nan 0.000 0.466 99 V N -1.551 118.263 119.914 -0.166 0.000 3.570 99 V HA 0.270 4.390 4.120 -0.000 0.000 0.257 99 V C 0.781 176.669 176.094 -0.343 0.000 1.272 99 V CA -0.265 61.861 62.300 -0.289 0.000 1.079 99 V CB -0.295 31.208 31.823 -0.533 0.000 0.829 99 V HN 0.155 nan 8.190 nan 0.000 0.454 100 I N -2.818 117.544 120.570 -0.347 0.000 3.174 100 I HA 0.752 4.922 4.170 -0.000 0.000 0.313 100 I C -1.549 174.373 176.117 -0.325 0.000 1.155 100 I CA -0.810 60.262 61.300 -0.380 0.000 0.977 100 I CB 2.264 39.945 38.000 -0.532 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.763 121.968 120.400 -0.325 0.000 2.181 101 D HA 0.564 5.204 4.640 -0.000 0.000 0.248 101 D C -1.338 174.774 176.300 -0.314 0.000 1.020 101 D CA 0.218 54.097 54.000 -0.201 0.000 0.891 101 D CB 1.983 42.712 40.800 -0.118 0.000 1.187 101 D HN 0.308 nan 8.370 nan 0.000 0.443 102 F N 0.346 120.279 119.950 -0.028 0.000 2.546 102 F HA 0.244 4.771 4.527 -0.000 0.000 0.320 102 F C 1.111 176.920 175.800 0.016 0.000 1.076 102 F CA -0.836 57.164 58.000 -0.001 0.000 0.928 102 F CB 1.513 40.512 39.000 -0.001 0.000 1.189 102 F HN 0.139 nan 8.300 nan 0.000 0.465 103 S N 2.160 118.016 115.700 0.260 0.000 2.596 103 S HA 0.280 4.750 4.470 -0.000 0.000 0.260 103 S C -0.011 174.689 174.600 0.167 0.000 1.336 103 S CA -1.027 57.283 58.200 0.184 0.000 0.993 103 S CB 0.451 63.764 63.200 0.189 0.000 0.923 103 S HN 0.415 nan 8.310 nan 0.000 0.567 104 K N 1.876 122.341 120.400 0.109 0.000 2.518 104 K HA 0.152 4.472 4.320 -0.000 0.000 0.276 104 K C -2.264 174.387 176.600 0.085 0.000 0.974 104 K CA -1.259 55.069 56.287 0.068 0.000 0.986 104 K CB -0.556 31.974 32.500 0.051 0.000 0.901 104 K HN 0.554 nan 8.250 nan 0.000 0.497 105 P HA -0.004 nan 4.420 nan 0.000 0.271 105 P C 0.154 177.465 177.300 0.019 0.000 1.216 105 P CA 0.047 63.105 63.100 -0.070 0.000 0.776 105 P CB 0.162 31.755 31.700 -0.179 0.000 0.881 106 F N 0.653 120.651 119.950 0.081 0.000 2.731 106 F HA 0.501 5.028 4.527 -0.000 0.000 0.298 106 F C 0.566 176.429 175.800 0.105 0.000 1.106 106 F CA -0.349 57.719 58.000 0.113 0.000 1.329 106 F CB 0.226 39.336 39.000 0.184 0.000 1.100 106 F HN 0.111 nan 8.300 nan 0.000 0.592 107 M N 1.181 120.579 119.600 -0.335 0.000 2.465 107 M HA 0.446 4.926 4.480 -0.000 0.000 0.284 107 M C -1.233 174.804 176.300 -0.439 0.000 1.212 107 M CA -0.637 54.507 55.300 -0.261 0.000 0.910 107 M CB 2.135 34.618 32.600 -0.194 0.000 1.725 107 M HN 0.090 nan 8.290 nan 0.000 0.477 108 S N 4.644 120.135 115.700 -0.348 0.000 2.654 108 S HA 0.921 5.391 4.470 -0.000 0.000 0.283 108 S C -0.719 173.616 174.600 -0.442 0.000 1.180 108 S CA -0.752 57.222 58.200 -0.377 0.000 1.021 108 S CB 1.698 64.749 63.200 -0.248 0.000 1.018 108 S HN 0.789 nan 8.310 nan 0.000 0.532 109 L N -2.260 118.695 121.223 -0.446 0.000 2.892 109 L HA 0.988 5.328 4.340 -0.000 0.000 0.269 109 L C -0.528 176.156 176.870 -0.308 0.000 1.058 109 L CA -0.596 54.020 54.840 -0.373 0.000 0.923 109 L CB 0.952 42.719 42.059 -0.486 0.000 1.518 109 L HN 1.013 nan 8.230 nan 0.000 0.402 110 G N 0.180 108.830 108.800 -0.251 0.000 2.690 110 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 110 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 110 G C -1.040 173.700 174.900 -0.268 0.000 1.399 110 G CA -0.841 44.100 45.100 -0.266 0.000 0.890 110 G HN 0.654 nan 8.290 nan 0.000 0.485 111 I N 1.528 121.872 120.570 -0.377 0.000 2.692 111 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 111 I C 0.937 176.911 176.117 -0.239 0.000 1.159 111 I CA 0.455 61.543 61.300 -0.352 0.000 1.423 111 I CB 1.102 38.750 38.000 -0.587 0.000 1.380 111 I HN 0.609 nan 8.210 nan 0.000 0.580 112 S N 6.104 121.712 115.700 -0.154 0.000 2.685 112 S HA 0.718 5.188 4.470 -0.000 0.000 0.282 112 S C -0.816 173.739 174.600 -0.074 0.000 1.159 112 S CA -0.961 57.182 58.200 -0.094 0.000 0.833 112 S CB 1.750 64.914 63.200 -0.059 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.531 122.074 120.570 -0.046 0.000 2.378 113 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 113 I C -0.332 175.780 176.117 -0.009 0.000 0.992 113 I CA -0.491 60.783 61.300 -0.042 0.000 1.154 113 I CB 1.767 39.739 38.000 -0.047 0.000 1.315 113 I HN 0.670 nan 8.210 nan 0.000 0.448 114 M N 8.621 128.230 119.600 0.016 0.000 2.205 114 M HA 0.632 5.112 4.480 -0.000 0.000 0.344 114 M C -1.134 175.207 176.300 0.069 0.000 1.085 114 M CA -0.485 54.858 55.300 0.071 0.000 1.001 114 M CB 1.160 33.850 32.600 0.152 0.000 1.626 114 M HN 0.631 nan 8.290 nan 0.000 0.442 115 I N 1.060 121.663 120.570 0.055 0.000 2.846 115 I HA 0.582 4.752 4.170 -0.000 0.000 0.307 115 I C -0.882 175.270 176.117 0.060 0.000 1.053 115 I CA -1.136 60.194 61.300 0.050 0.000 1.050 115 I CB 1.844 39.858 38.000 0.023 0.000 1.239 115 I HN 0.691 nan 8.210 nan 0.000 0.439 116 K N 3.070 123.507 120.400 0.062 0.000 2.350 116 K HA 0.219 4.539 4.320 -0.000 0.000 0.279 116 K C -0.341 176.282 176.600 0.037 0.000 1.027 116 K CA -0.368 55.951 56.287 0.053 0.000 0.969 116 K CB 0.679 33.214 32.500 0.058 0.000 0.954 116 K HN 0.586 nan 8.250 nan 0.000 0.474 117 K N 1.813 122.231 120.400 0.030 0.000 2.511 117 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 117 K C 0.853 177.464 176.600 0.019 0.000 1.008 117 K CA 1.194 57.494 56.287 0.022 0.000 1.050 117 K CB 0.219 32.729 32.500 0.017 0.000 0.889 117 K HN 0.981 nan 8.250 nan 0.000 0.484 118 G N 2.151 110.961 108.800 0.016 0.000 2.217 118 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 118 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 118 G C 0.226 175.134 174.900 0.014 0.000 0.990 118 G CA 0.141 45.249 45.100 0.014 0.000 0.627 118 G HN 0.593 nan 8.290 nan 0.000 0.522 119 T N 4.086 118.650 114.554 0.017 0.000 2.871 119 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 119 T C -1.589 173.114 174.700 0.006 0.000 0.998 119 T CA 0.397 62.506 62.100 0.014 0.000 1.162 119 T CB 1.431 70.310 68.868 0.018 0.000 0.947 119 T HN 0.259 nan 8.240 nan 0.000 0.536 120 P HA 0.290 nan 4.420 nan 0.000 0.226 120 P C -0.857 176.437 177.300 -0.011 0.000 1.783 120 P CA -0.073 63.026 63.100 -0.003 0.000 0.980 120 P CB -0.258 31.441 31.700 -0.001 0.000 1.967 121 I N 2.051 122.612 120.570 -0.015 0.000 2.607 121 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 121 I C 1.082 177.186 176.117 -0.023 0.000 1.129 121 I CA -0.591 60.692 61.300 -0.029 0.000 1.042 121 I CB 2.590 40.562 38.000 -0.045 0.000 1.242 121 I HN 0.182 nan 8.210 nan 0.000 0.421 122 E N 3.435 123.621 120.200 -0.023 0.000 2.601 122 E HA 0.217 4.567 4.350 -0.000 0.000 0.219 122 E C -0.136 176.456 176.600 -0.013 0.000 0.964 122 E CA -0.085 56.306 56.400 -0.014 0.000 1.050 122 E CB 1.011 30.706 29.700 -0.008 0.000 1.068 122 E HN 0.524 nan 8.360 nan 0.000 0.496 123 S N -1.188 114.499 115.700 -0.022 0.000 2.611 123 S HA 0.598 5.068 4.470 -0.000 0.000 0.268 123 S C 0.681 175.271 174.600 -0.018 0.000 1.156 123 S CA -0.361 57.836 58.200 -0.006 0.000 0.817 123 S CB 0.991 64.195 63.200 0.007 0.000 1.122 123 S HN 0.079 nan 8.310 nan 0.000 0.466 124 A N 0.859 123.703 122.820 0.040 0.000 1.933 124 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 124 A C 1.731 179.331 177.584 0.026 0.000 1.175 124 A CA 2.058 54.135 52.037 0.067 0.000 0.628 124 A CB -1.310 17.881 19.000 0.319 0.000 0.814 124 A HN 0.909 nan 8.150 nan 0.000 0.444 125 E N 0.718 120.939 120.200 0.036 0.000 2.085 125 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 125 E C 1.524 178.107 176.600 -0.028 0.000 0.994 125 E CA 1.417 57.820 56.400 0.004 0.000 0.801 125 E CB -0.333 29.365 29.700 -0.004 0.000 0.743 125 E HN 0.553 nan 8.360 nan 0.000 0.453 126 D N 0.356 120.732 120.400 -0.040 0.000 2.104 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 126 D C 1.973 178.214 176.300 -0.098 0.000 0.994 126 D CA 0.873 54.840 54.000 -0.055 0.000 0.830 126 D CB -0.274 40.496 40.800 -0.050 0.000 0.959 126 D HN 0.147 nan 8.370 nan 0.000 0.452 127 L N 0.846 121.963 121.223 -0.177 0.000 2.017 127 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 127 L C 2.531 179.254 176.870 -0.245 0.000 1.073 127 L CA 1.481 56.117 54.840 -0.339 0.000 0.745 127 L CB -0.574 41.031 42.059 -0.757 0.000 0.894 127 L HN 0.096 nan 8.230 nan 0.000 0.432 128 S N -0.588 115.019 115.700 -0.154 0.000 2.442 128 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 128 S C 1.644 176.245 174.600 0.001 0.000 1.007 128 S CA 0.898 59.091 58.200 -0.011 0.000 0.965 128 S CB -0.242 62.988 63.200 0.049 0.000 0.773 128 S HN 0.395 nan 8.310 nan 0.000 0.504 129 K N 0.901 121.287 120.400 -0.024 0.000 2.397 129 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 129 K C 0.114 176.701 176.600 -0.023 0.000 1.022 129 K CA -0.142 56.136 56.287 -0.015 0.000 1.141 129 K CB 0.371 32.862 32.500 -0.015 0.000 0.857 129 K HN 0.697 nan 8.250 nan 0.000 0.514 130 Q N -2.268 117.511 119.800 -0.035 0.000 2.615 130 Q HA 0.290 4.630 4.340 -0.000 0.000 0.298 130 Q C 0.195 176.157 176.000 -0.063 0.000 1.023 130 Q CA -0.899 54.882 55.803 -0.037 0.000 0.768 130 Q CB 1.409 30.128 28.738 -0.031 0.000 1.500 130 Q HN -0.121 nan 8.270 nan 0.000 0.441 131 T N -1.942 112.576 114.554 -0.058 0.000 3.130 131 T HA 0.124 4.474 4.350 -0.000 0.000 0.288 131 T C 0.662 175.334 174.700 -0.048 0.000 0.936 131 T CA 0.629 62.674 62.100 -0.091 0.000 0.897 131 T CB 0.178 69.013 68.868 -0.055 0.000 1.178 131 T HN 0.639 nan 8.240 nan 0.000 0.543 132 E N 1.197 121.385 120.200 -0.021 0.000 2.107 132 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 132 E C 0.195 176.806 176.600 0.019 0.000 0.982 132 E CA 0.901 57.303 56.400 0.002 0.000 0.809 132 E CB -0.048 29.654 29.700 0.005 0.000 0.756 132 E HN 0.653 nan 8.360 nan 0.000 0.459 133 I N 1.530 122.113 120.570 0.020 0.000 2.312 133 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 133 I C 0.053 176.221 176.117 0.085 0.000 1.008 133 I CA -0.827 60.507 61.300 0.057 0.000 1.226 133 I CB 1.451 39.479 38.000 0.046 0.000 1.371 133 I HN 0.083 nan 8.210 nan 0.000 0.468 134 A N 6.971 129.859 122.820 0.115 0.000 2.313 134 A HA 0.687 5.007 4.320 -0.000 0.000 0.261 134 A C -0.888 176.746 177.584 0.083 0.000 1.090 134 A CA 0.038 52.148 52.037 0.122 0.000 0.807 134 A CB 0.392 19.539 19.000 0.245 0.000 1.055 134 A HN 0.723 nan 8.150 nan 0.000 0.492 135 Y N -2.451 117.853 120.300 0.006 0.000 2.592 135 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 135 Y C -0.018 175.799 175.900 -0.140 0.000 1.136 135 Y CA -0.490 57.429 58.100 -0.302 0.000 1.042 135 Y CB 0.715 39.037 38.460 -0.230 0.000 1.325 135 Y HN 1.153 nan 8.280 nan 0.000 0.457 136 G N 0.041 108.808 108.800 -0.055 0.000 2.634 136 G HA2 0.660 4.620 3.960 -0.000 0.000 0.309 136 G HA3 0.660 4.620 3.960 -0.000 0.000 0.309 136 G C -1.289 173.762 174.900 0.251 0.000 1.299 136 G CA -0.376 44.727 45.100 0.004 0.000 0.798 136 G HN 1.300 nan 8.290 nan 0.000 0.490 137 T N -2.699 112.098 114.554 0.405 0.000 2.787 137 T HA 0.637 4.987 4.350 -0.000 0.000 0.297 137 T C -1.088 174.001 174.700 0.648 0.000 1.221 137 T CA -0.600 61.785 62.100 0.475 0.000 1.006 137 T CB 1.556 70.691 68.868 0.445 0.000 1.328 137 T HN 1.109 nan 8.240 nan 0.000 0.509 138 L N 1.750 123.273 121.223 0.500 0.000 2.426 138 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 138 L C -0.153 176.918 176.870 0.336 0.000 1.169 138 L CA 0.169 55.267 54.840 0.430 0.000 0.836 138 L CB 0.087 42.344 42.059 0.331 0.000 1.112 138 L HN 0.649 nan 8.230 nan 0.000 0.465 139 D N 2.364 122.930 120.400 0.276 0.000 2.362 139 D HA 0.149 4.789 4.640 -0.000 0.000 0.242 139 D C 0.545 176.935 176.300 0.151 0.000 1.132 139 D CA 0.559 54.652 54.000 0.155 0.000 0.907 139 D CB 1.165 42.035 40.800 0.117 0.000 1.195 139 D HN 0.716 nan 8.370 nan 0.000 0.429 140 S N -0.761 115.000 115.700 0.100 0.000 3.561 140 S HA -0.107 4.363 4.470 -0.000 0.000 0.318 140 S C 0.420 175.127 174.600 0.177 0.000 1.181 140 S CA 0.763 59.038 58.200 0.124 0.000 0.916 140 S CB -1.284 61.996 63.200 0.135 0.000 0.966 140 S HN 0.768 nan 8.310 nan 0.000 0.550 141 G N 0.444 109.330 108.800 0.143 0.000 3.015 141 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 141 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 141 G C 0.574 175.518 174.900 0.074 0.000 1.386 141 G CA 0.073 45.236 45.100 0.106 0.000 0.959 141 G HN 0.634 nan 8.290 nan 0.000 0.522 142 S N -1.349 114.366 115.700 0.024 0.000 2.461 142 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 142 S C 1.975 176.597 174.600 0.036 0.000 1.005 142 S CA 1.706 59.923 58.200 0.027 0.000 0.942 142 S CB -0.242 62.952 63.200 -0.009 0.000 0.776 142 S HN 0.444 nan 8.310 nan 0.000 0.514 143 T N 2.447 117.021 114.554 0.034 0.000 2.737 143 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 143 T C 1.734 176.604 174.700 0.285 0.000 1.038 143 T CA 1.517 63.675 62.100 0.096 0.000 1.144 143 T CB -0.276 68.638 68.868 0.077 0.000 0.866 143 T HN 0.502 nan 8.240 nan 0.000 0.434 144 K N 0.776 121.332 120.400 0.261 0.000 2.063 144 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 144 K C 2.356 178.998 176.600 0.069 0.000 1.048 144 K CA 1.624 58.085 56.287 0.289 0.000 0.928 144 K CB -0.067 32.541 32.500 0.181 0.000 0.713 144 K HN 0.197 nan 8.250 nan 0.000 0.442 145 E N 0.094 120.300 120.200 0.010 0.000 2.153 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 145 E C 1.646 178.162 176.600 -0.139 0.000 0.988 145 E CA 1.123 57.461 56.400 -0.103 0.000 0.811 145 E CB -0.347 29.330 29.700 -0.037 0.000 0.746 145 E HN 0.379 nan 8.360 nan 0.000 0.466 146 F N -0.212 119.618 119.950 -0.199 0.000 2.095 146 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 146 F C 1.585 177.155 175.800 -0.383 0.000 1.104 146 F CA 1.649 59.459 58.000 -0.316 0.000 1.232 146 F CB -0.395 38.340 39.000 -0.442 0.000 0.987 146 F HN 0.054 nan 8.300 nan 0.000 0.475 147 F N 0.558 120.450 119.950 -0.097 0.000 2.186 147 F HA -0.041 4.486 4.527 0.000 0.000 0.299 147 F C 2.693 178.107 175.800 -0.642 0.000 1.090 147 F CA 1.618 59.524 58.000 -0.156 0.000 1.307 147 F CB -0.892 38.292 39.000 0.307 0.000 1.019 147 F HN -0.113 nan 8.300 nan 0.000 0.489 148 R N 0.289 120.165 120.500 -1.041 0.000 2.127 148 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 148 R C 1.826 177.665 176.300 -0.768 0.000 1.134 148 R CA 1.245 56.343 56.100 -1.669 0.000 0.975 148 R CB 0.047 29.610 30.300 -1.229 0.000 0.865 148 R HN 0.052 nan 8.270 nan 0.000 0.447 149 R N -0.180 120.013 120.500 -0.512 0.000 2.308 149 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 149 R C 0.667 176.783 176.300 -0.307 0.000 0.898 149 R CA 0.106 56.005 56.100 -0.336 0.000 1.046 149 R CB 0.010 30.152 30.300 -0.262 0.000 1.026 149 R HN 0.014 nan 8.270 nan 0.000 0.512 150 S N 1.536 116.993 115.700 -0.406 0.000 2.549 150 S HA 0.063 4.533 4.470 -0.000 0.000 0.283 150 S C 0.916 175.436 174.600 -0.134 0.000 1.320 150 S CA -0.120 57.868 58.200 -0.353 0.000 1.058 150 S CB 0.613 63.529 63.200 -0.473 0.000 0.882 150 S HN 0.004 nan 8.310 nan 0.000 0.498 151 K N 3.354 123.696 120.400 -0.097 0.000 2.374 151 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 151 K C 0.020 176.598 176.600 -0.037 0.000 1.023 151 K CA -0.079 56.182 56.287 -0.044 0.000 1.103 151 K CB 0.004 32.478 32.500 -0.043 0.000 0.848 151 K HN 0.525 nan 8.250 nan 0.000 0.528 152 I N 1.677 122.217 120.570 -0.049 0.000 2.556 152 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 152 I C 1.842 177.881 176.117 -0.129 0.000 1.114 152 I CA -0.164 61.060 61.300 -0.127 0.000 1.418 152 I CB 0.545 38.391 38.000 -0.257 0.000 1.394 152 I HN 0.015 nan 8.210 nan 0.000 0.552 153 A N 7.095 129.841 122.820 -0.123 0.000 1.870 153 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 153 A C 2.242 179.801 177.584 -0.041 0.000 1.224 153 A CA 2.426 54.425 52.037 -0.063 0.000 0.650 153 A CB -0.924 18.038 19.000 -0.063 0.000 0.836 153 A HN 0.592 nan 8.150 nan 0.000 0.454 154 V N -0.968 118.857 119.914 -0.148 0.000 2.332 154 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 154 V C 2.401 178.617 176.094 0.204 0.000 1.055 154 V CA 2.288 64.557 62.300 -0.053 0.000 1.038 154 V CB -1.014 30.715 31.823 -0.156 0.000 0.651 154 V HN 0.560 nan 8.190 nan 0.000 0.450 155 F N 0.335 120.414 119.950 0.214 0.000 2.259 155 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 155 F C 2.219 178.247 175.800 0.380 0.000 1.088 155 F CA 1.137 59.360 58.000 0.372 0.000 1.358 155 F CB -1.069 38.051 39.000 0.201 0.000 1.040 155 F HN 0.275 nan 8.300 nan 0.000 0.505 156 D N 0.368 120.992 120.400 0.374 0.000 2.178 156 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 156 D C 2.205 178.710 176.300 0.341 0.000 0.974 156 D CA 1.078 55.275 54.000 0.327 0.000 0.841 156 D CB -0.066 40.844 40.800 0.183 0.000 0.953 156 D HN 0.178 nan 8.370 nan 0.000 0.478 157 K N -0.470 120.093 120.400 0.273 0.000 2.057 157 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 157 K C 2.160 178.946 176.600 0.311 0.000 1.050 157 K CA 0.922 57.349 56.287 0.233 0.000 0.935 157 K CB -0.066 32.530 32.500 0.161 0.000 0.715 157 K HN 0.166 nan 8.250 nan 0.000 0.439 158 M N -0.261 119.579 119.600 0.401 0.000 2.108 158 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 158 M C 2.077 178.642 176.300 0.441 0.000 1.066 158 M CA 1.646 57.229 55.300 0.472 0.000 1.107 158 M CB -0.464 32.396 32.600 0.434 0.000 1.356 158 M HN 0.416 nan 8.290 nan 0.000 0.406 159 W N 1.124 122.598 121.300 0.291 0.000 2.358 159 W HA -0.191 4.470 4.660 0.000 0.000 0.303 159 W C 1.744 178.364 176.519 0.169 0.000 1.208 159 W CA 1.794 59.281 57.345 0.237 0.000 1.274 159 W CB -0.340 29.282 29.460 0.269 0.000 1.138 159 W HN 0.173 nan 8.180 nan 0.000 0.515 160 T N 0.438 115.072 114.554 0.132 0.000 2.720 160 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 160 T C 1.331 175.977 174.700 -0.089 0.000 1.037 160 T CA 2.143 64.233 62.100 -0.016 0.000 1.144 160 T CB -0.940 67.990 68.868 0.103 0.000 0.864 160 T HN 0.386 nan 8.240 nan 0.000 0.444 161 Y N 1.480 121.720 120.300 -0.100 0.000 2.133 161 Y HA -0.058 4.492 4.550 -0.000 0.000 0.287 161 Y C 2.300 178.021 175.900 -0.299 0.000 1.134 161 Y CA 1.310 59.308 58.100 -0.170 0.000 1.133 161 Y CB -0.457 37.919 38.460 -0.140 0.000 0.987 161 Y HN 0.100 nan 8.280 nan 0.000 0.502 162 M N 0.779 120.008 119.600 -0.617 0.000 2.159 162 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 162 M C 2.260 178.167 176.300 -0.655 0.000 1.063 162 M CA 2.111 56.909 55.300 -0.837 0.000 1.110 162 M CB -0.390 31.975 32.600 -0.393 0.000 1.374 162 M HN 0.380 nan 8.290 nan 0.000 0.411 163 R N -0.847 119.209 120.500 -0.739 0.000 2.189 163 R HA 0.013 4.352 4.340 -0.000 0.000 0.223 163 R C 1.144 177.234 176.300 -0.350 0.000 1.092 163 R CA 1.418 57.119 56.100 -0.664 0.000 0.989 163 R CB -0.318 29.317 30.300 -1.107 0.000 0.876 163 R HN 0.102 nan 8.270 nan 0.000 0.457 164 S N -0.240 115.230 115.700 -0.382 0.000 2.603 164 S HA 0.361 4.831 4.470 -0.000 0.000 0.232 164 S C 0.214 174.645 174.600 -0.281 0.000 1.016 164 S CA -0.171 57.874 58.200 -0.258 0.000 0.976 164 S CB 1.113 64.195 63.200 -0.196 0.000 0.921 164 S HN 0.505 nan 8.310 nan 0.000 0.516 165 A N 1.987 124.531 122.820 -0.460 0.000 2.407 165 A HA 0.560 4.879 4.320 -0.000 0.000 0.248 165 A C 0.063 177.487 177.584 -0.268 0.000 1.082 165 A CA 0.084 51.835 52.037 -0.477 0.000 0.785 165 A CB 0.353 18.776 19.000 -0.961 0.000 1.020 165 A HN 0.174 nan 8.150 nan 0.000 0.489 166 E N 1.326 121.426 120.200 -0.167 0.000 2.292 166 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 166 E C -2.390 174.167 176.600 -0.071 0.000 0.881 166 E CA -1.395 54.943 56.400 -0.103 0.000 0.754 166 E CB 1.042 30.700 29.700 -0.071 0.000 1.201 166 E HN 0.606 nan 8.360 nan 0.000 0.425 167 P HA 0.095 nan 4.420 nan 0.000 0.274 167 P C -0.140 177.101 177.300 -0.098 0.000 1.260 167 P CA -0.504 62.555 63.100 -0.068 0.000 0.793 167 P CB 0.389 32.054 31.700 -0.059 0.000 1.048 168 S N -0.327 115.329 115.700 -0.073 0.000 2.563 168 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 168 S C 1.078 175.589 174.600 -0.149 0.000 1.279 168 S CA -0.250 57.907 58.200 -0.071 0.000 1.069 168 S CB -0.205 63.029 63.200 0.057 0.000 0.828 168 S HN 0.333 nan 8.310 nan 0.000 0.497 169 V N 3.592 123.296 119.914 -0.351 0.000 3.623 169 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 169 V C 0.196 176.128 176.094 -0.270 0.000 1.248 169 V CA -0.043 62.080 62.300 -0.295 0.000 1.156 169 V CB -1.296 30.291 31.823 -0.394 0.000 0.870 169 V HN 0.626 nan 8.190 nan 0.000 0.453 170 F N 1.310 121.314 119.950 0.091 0.000 2.377 170 F HA 0.697 5.224 4.527 -0.000 0.000 0.328 170 F C 0.488 176.350 175.800 0.103 0.000 1.094 170 F CA -0.625 57.462 58.000 0.145 0.000 1.093 170 F CB 1.346 40.420 39.000 0.124 0.000 1.214 170 F HN 0.023 nan 8.300 nan 0.000 0.518 171 V N 0.427 120.535 119.914 0.323 0.000 3.284 171 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 171 V C 0.442 176.650 176.094 0.190 0.000 1.190 171 V CA -0.960 61.441 62.300 0.169 0.000 1.038 171 V CB 1.926 33.791 31.823 0.070 0.000 1.198 171 V HN 0.780 nan 8.190 nan 0.000 0.465 172 R N -0.132 120.443 120.500 0.126 0.000 2.221 172 R HA 0.290 4.629 4.340 -0.000 0.000 0.195 172 R C 0.388 176.773 176.300 0.142 0.000 0.956 172 R CA 0.987 57.161 56.100 0.123 0.000 1.064 172 R CB 0.494 30.841 30.300 0.079 0.000 1.049 172 R HN 0.960 nan 8.270 nan 0.000 0.534 173 T N -3.670 110.961 114.554 0.127 0.000 2.896 173 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 173 T C 0.787 175.583 174.700 0.159 0.000 1.108 173 T CA -0.766 61.423 62.100 0.149 0.000 1.004 173 T CB 2.105 71.032 68.868 0.099 0.000 1.159 173 T HN -0.196 nan 8.240 nan 0.000 0.499 174 T N 1.432 116.122 114.554 0.227 0.000 2.720 174 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 174 T C 2.388 177.162 174.700 0.123 0.000 1.037 174 T CA 1.826 64.088 62.100 0.269 0.000 1.144 174 T CB -0.830 68.221 68.868 0.306 0.000 0.864 174 T HN 0.866 nan 8.240 nan 0.000 0.444 175 A N 1.263 124.143 122.820 0.101 0.000 1.940 175 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 175 A C 2.222 179.799 177.584 -0.012 0.000 1.176 175 A CA 1.994 54.065 52.037 0.056 0.000 0.631 175 A CB -0.619 18.416 19.000 0.059 0.000 0.814 175 A HN 0.631 nan 8.150 nan 0.000 0.446 176 E N -0.607 119.574 120.200 -0.033 0.000 2.072 176 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 176 E C 2.093 178.570 176.600 -0.206 0.000 0.985 176 E CA 0.967 57.315 56.400 -0.086 0.000 0.801 176 E CB -0.402 29.265 29.700 -0.055 0.000 0.750 176 E HN 0.523 nan 8.360 nan 0.000 0.452 177 G N 0.594 109.170 108.800 -0.373 0.000 2.418 177 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 177 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 177 G C 1.652 176.268 174.900 -0.474 0.000 1.158 177 G CA 0.943 45.531 45.100 -0.853 0.000 0.771 177 G HN 0.226 nan 8.290 nan 0.000 0.545 178 V N 1.532 121.306 119.914 -0.233 0.000 2.295 178 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 178 V C 3.331 179.424 176.094 -0.002 0.000 1.049 178 V CA 2.009 64.307 62.300 -0.004 0.000 1.024 178 V CB -0.848 31.023 31.823 0.079 0.000 0.648 178 V HN 0.474 nan 8.190 nan 0.000 0.447 179 A N -0.105 122.693 122.820 -0.037 0.000 1.902 179 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 179 A C 2.396 179.950 177.584 -0.050 0.000 1.181 179 A CA 2.092 54.110 52.037 -0.031 0.000 0.623 179 A CB -0.589 18.389 19.000 -0.038 0.000 0.818 179 A HN 0.483 nan 8.150 nan 0.000 0.443 180 R N -0.453 119.977 120.500 -0.116 0.000 2.091 180 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 180 R C 1.979 178.277 176.300 -0.003 0.000 1.136 180 R CA 1.816 57.810 56.100 -0.178 0.000 0.959 180 R CB -0.444 29.560 30.300 -0.493 0.000 0.856 180 R HN 0.321 nan 8.270 nan 0.000 0.437 181 V N 0.697 120.704 119.914 0.155 0.000 2.261 181 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 181 V C 2.423 178.588 176.094 0.118 0.000 1.047 181 V CA 2.127 64.570 62.300 0.238 0.000 1.015 181 V CB -0.522 31.438 31.823 0.229 0.000 0.642 181 V HN 0.373 nan 8.190 nan 0.000 0.446 182 R N 0.062 120.605 120.500 0.072 0.000 2.091 182 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 182 R C 2.328 178.649 176.300 0.035 0.000 1.136 182 R CA 1.810 57.938 56.100 0.048 0.000 0.959 182 R CB -0.264 30.055 30.300 0.032 0.000 0.856 182 R HN 0.476 nan 8.270 nan 0.000 0.437 183 K N -0.342 120.071 120.400 0.022 0.000 2.404 183 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 183 K C 0.418 177.026 176.600 0.014 0.000 1.023 183 K CA 0.486 56.778 56.287 0.009 0.000 1.094 183 K CB 0.524 33.018 32.500 -0.011 0.000 0.841 183 K HN -0.023 nan 8.250 nan 0.000 0.523 184 S N 1.366 117.088 115.700 0.037 0.000 2.634 184 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 184 S C -0.362 174.271 174.600 0.054 0.000 0.952 184 S CA -0.139 58.090 58.200 0.048 0.000 0.930 184 S CB -0.006 63.249 63.200 0.092 0.000 0.780 184 S HN 0.344 nan 8.310 nan 0.000 0.498 185 K N 0.269 120.696 120.400 0.044 0.000 3.088 185 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 185 K C 0.763 177.390 176.600 0.045 0.000 1.111 185 K CA 0.337 56.647 56.287 0.038 0.000 0.803 185 K CB -2.089 30.428 32.500 0.028 0.000 1.226 185 K HN 0.597 nan 8.250 nan 0.000 0.485 186 G N -0.152 108.685 108.800 0.062 0.000 2.141 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 186 G C 0.471 175.415 174.900 0.073 0.000 0.982 186 G CA 0.419 45.556 45.100 0.062 0.000 0.662 186 G HN 0.183 nan 8.290 nan 0.000 0.527 187 K N -0.800 119.657 120.400 0.095 0.000 2.372 187 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 187 K C -0.137 176.577 176.600 0.190 0.000 1.022 187 K CA -0.189 56.163 56.287 0.108 0.000 1.125 187 K CB 0.493 33.043 32.500 0.084 0.000 0.855 187 K HN 0.569 nan 8.250 nan 0.000 0.524 188 Y N 0.252 120.584 120.300 0.054 0.000 2.421 188 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 188 Y C -1.435 174.529 175.900 0.108 0.000 0.996 188 Y CA -1.243 56.904 58.100 0.078 0.000 1.046 188 Y CB 1.646 40.135 38.460 0.049 0.000 1.226 188 Y HN -0.018 nan 8.280 nan 0.000 0.445 189 A N 4.760 127.340 122.820 -0.400 0.000 2.355 189 A HA 0.663 4.983 4.320 -0.000 0.000 0.324 189 A C -2.463 174.869 177.584 -0.420 0.000 1.117 189 A CA -0.578 51.315 52.037 -0.240 0.000 0.785 189 A CB 0.989 19.916 19.000 -0.120 0.000 1.254 189 A HN 0.690 nan 8.150 nan 0.000 0.453 190 Y N 1.712 121.870 120.300 -0.235 0.000 2.350 190 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 190 Y C -1.139 174.754 175.900 -0.011 0.000 0.961 190 Y CA -1.333 56.703 58.100 -0.107 0.000 1.100 190 Y CB 1.351 39.885 38.460 0.124 0.000 1.179 190 Y HN 0.566 nan 8.280 nan 0.000 0.454 191 L N 8.079 129.104 121.223 -0.330 0.000 2.265 191 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 191 L C -0.561 175.991 176.870 -0.530 0.000 1.058 191 L CA -0.378 54.293 54.840 -0.281 0.000 0.809 191 L CB 0.617 42.653 42.059 -0.038 0.000 1.179 191 L HN 0.708 nan 8.230 nan 0.000 0.429 192 L N 0.066 121.066 121.223 -0.371 0.000 2.720 192 L HA 0.603 4.943 4.340 -0.000 0.000 0.261 192 L C -1.022 175.765 176.870 -0.138 0.000 1.046 192 L CA -1.093 53.558 54.840 -0.314 0.000 0.886 192 L CB 1.883 43.727 42.059 -0.357 0.000 1.493 192 L HN 0.353 nan 8.230 nan 0.000 0.407 193 E N 0.618 120.777 120.200 -0.068 0.000 2.373 193 E HA 0.110 4.460 4.350 -0.000 0.000 0.267 193 E C 0.840 177.457 176.600 0.029 0.000 1.032 193 E CA 0.400 56.778 56.400 -0.037 0.000 0.889 193 E CB 1.349 31.060 29.700 0.018 0.000 0.984 193 E HN 0.749 nan 8.360 nan 0.000 0.425 194 S N 1.635 117.324 115.700 -0.018 0.000 2.402 194 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 194 S C 1.919 176.596 174.600 0.129 0.000 1.030 194 S CA 1.817 60.031 58.200 0.023 0.000 1.003 194 S CB -0.789 62.387 63.200 -0.040 0.000 0.813 194 S HN 0.719 nan 8.310 nan 0.000 0.477 195 T N 1.266 115.922 114.554 0.171 0.000 2.708 195 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 195 T C 1.925 176.987 174.700 0.605 0.000 1.037 195 T CA 1.497 63.821 62.100 0.373 0.000 1.146 195 T CB -0.680 68.459 68.868 0.452 0.000 0.865 195 T HN 0.415 nan 8.240 nan 0.000 0.435 196 M N 1.379 121.252 119.600 0.456 0.000 2.132 196 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 196 M C 2.571 179.068 176.300 0.330 0.000 1.065 196 M CA 1.384 56.922 55.300 0.397 0.000 1.122 196 M CB -0.703 32.093 32.600 0.327 0.000 1.365 196 M HN 0.202 nan 8.290 nan 0.000 0.411 197 N N 0.989 119.837 118.700 0.246 0.000 2.043 197 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 197 N C 1.432 177.055 175.510 0.188 0.000 1.037 197 N CA 1.751 54.911 53.050 0.183 0.000 0.851 197 N CB -0.117 38.438 38.487 0.112 0.000 1.027 197 N HN 0.383 nan 8.380 nan 0.000 0.422 198 E N -1.308 119.031 120.200 0.233 0.000 2.110 198 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 198 E C 1.675 178.418 176.600 0.238 0.000 0.988 198 E CA 0.901 57.437 56.400 0.227 0.000 0.804 198 E CB -0.221 29.636 29.700 0.261 0.000 0.745 198 E HN 0.467 nan 8.360 nan 0.000 0.458 199 Y N 1.173 121.584 120.300 0.184 0.000 2.145 199 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 199 Y C 1.932 177.798 175.900 -0.056 0.000 1.145 199 Y CA 1.332 59.383 58.100 -0.082 0.000 1.148 199 Y CB -0.035 38.226 38.460 -0.332 0.000 0.981 199 Y HN -0.020 nan 8.280 nan 0.000 0.507 200 I N 0.716 121.298 120.570 0.021 0.000 2.361 200 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 200 I C 2.338 178.400 176.117 -0.093 0.000 1.133 200 I CA 1.740 63.009 61.300 -0.052 0.000 1.413 200 I CB -1.265 36.800 38.000 0.108 0.000 1.073 200 I HN 0.426 nan 8.210 nan 0.000 0.424 201 E N 0.668 120.845 120.200 -0.039 0.000 2.265 201 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 201 E C 1.302 177.850 176.600 -0.087 0.000 0.996 201 E CA 0.885 57.264 56.400 -0.035 0.000 0.832 201 E CB 0.279 29.981 29.700 0.003 0.000 0.756 201 E HN 0.402 nan 8.360 nan 0.000 0.491 202 Q N 0.237 119.936 119.800 -0.168 0.000 2.198 202 Q HA 0.153 4.493 4.340 -0.000 0.000 0.209 202 Q C -0.416 175.440 176.000 -0.240 0.000 0.848 202 Q CA 0.096 55.785 55.803 -0.190 0.000 0.974 202 Q CB 0.827 29.433 28.738 -0.221 0.000 1.115 202 Q HN 0.031 nan 8.270 nan 0.000 0.494 203 R N 0.712 121.058 120.500 -0.257 0.000 2.589 203 R HA 0.391 4.731 4.340 -0.000 0.000 0.293 203 R C 0.009 176.237 176.300 -0.120 0.000 0.963 203 R CA -0.674 55.286 56.100 -0.233 0.000 0.905 203 R CB 1.371 31.479 30.300 -0.320 0.000 1.144 203 R HN -0.032 nan 8.270 nan 0.000 0.459 204 K N 2.806 123.156 120.400 -0.083 0.000 2.527 204 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 204 K C -1.414 175.166 176.600 -0.033 0.000 0.981 204 K CA -0.579 55.681 56.287 -0.046 0.000 1.009 204 K CB 0.390 32.872 32.500 -0.031 0.000 0.895 204 K HN 0.317 nan 8.250 nan 0.000 0.493 205 P HA 0.141 nan 4.420 nan 0.000 0.254 205 P C -0.784 176.507 177.300 -0.015 0.000 1.494 205 P CA -0.158 62.934 63.100 -0.014 0.000 0.961 205 P CB -0.339 31.359 31.700 -0.004 0.000 1.493 206 c N 0.921 119.506 118.600 -0.025 0.000 4.350 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.302 206 c C 1.085 175.171 174.090 -0.006 0.000 1.390 206 c CA 0.939 57.254 56.329 -0.023 0.000 2.016 206 c CB -3.143 39.353 42.510 -0.025 0.000 1.271 206 c HN 0.514 nan 8.230 nan 0.000 0.760 207 D N -0.467 119.934 120.400 0.003 0.000 2.431 207 D HA 0.176 4.816 4.640 -0.000 0.000 0.213 207 D C 0.535 176.849 176.300 0.024 0.000 1.130 207 D CA 0.796 54.803 54.000 0.013 0.000 0.834 207 D CB 0.056 40.865 40.800 0.015 0.000 0.985 207 D HN 0.704 nan 8.370 nan 0.000 0.504 208 T N -1.592 112.977 114.554 0.026 0.000 2.932 208 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 208 T C 0.094 174.814 174.700 0.033 0.000 1.039 208 T CA -0.922 61.203 62.100 0.041 0.000 1.024 208 T CB 2.273 71.178 68.868 0.063 0.000 1.090 208 T HN 0.226 nan 8.240 nan 0.000 0.496 209 M N -0.401 119.222 119.600 0.039 0.000 2.721 209 M HA 0.606 5.086 4.480 -0.000 0.000 0.271 209 M C -1.269 175.054 176.300 0.039 0.000 1.259 209 M CA -1.203 54.117 55.300 0.034 0.000 0.835 209 M CB 2.255 34.870 32.600 0.024 0.000 1.689 209 M HN 0.657 nan 8.290 nan 0.000 0.470 210 K N 1.990 122.412 120.400 0.037 0.000 2.234 210 K HA 0.605 4.925 4.320 -0.000 0.000 0.282 210 K C -1.136 175.475 176.600 0.019 0.000 1.039 210 K CA -0.592 55.714 56.287 0.031 0.000 0.928 210 K CB 1.038 33.560 32.500 0.037 0.000 1.039 210 K HN 0.660 nan 8.250 nan 0.000 0.470 211 V N 0.757 120.677 119.914 0.009 0.000 2.735 211 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 211 V C 0.182 176.276 176.094 -0.001 0.000 1.061 211 V CA -0.010 62.292 62.300 0.003 0.000 0.913 211 V CB 0.698 32.521 31.823 -0.001 0.000 1.005 211 V HN 1.097 nan 8.190 nan 0.000 0.428 212 G N 2.220 111.021 108.800 0.002 0.000 2.782 212 G HA2 0.329 4.288 3.960 -0.000 0.000 0.228 212 G HA3 0.329 4.288 3.960 -0.000 0.000 0.228 212 G C 0.202 175.104 174.900 0.002 0.000 1.372 212 G CA -0.048 45.054 45.100 0.004 0.000 0.862 212 G HN 2.061 nan 8.290 nan 0.000 0.547 213 G N -0.565 108.238 108.800 0.005 0.000 2.547 213 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 213 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 213 G C 0.115 175.005 174.900 -0.016 0.000 1.211 213 G CA -0.144 44.954 45.100 -0.003 0.000 0.950 213 G HN 0.840 nan 8.290 nan 0.000 0.504 214 N N -0.798 117.878 118.700 -0.040 0.000 2.508 214 N HA 0.107 4.847 4.740 -0.000 0.000 0.264 214 N C 1.075 176.537 175.510 -0.079 0.000 1.216 214 N CA -0.560 52.439 53.050 -0.084 0.000 0.943 214 N CB 1.519 39.938 38.487 -0.114 0.000 1.113 214 N HN 0.151 nan 8.380 nan 0.000 0.447 215 L N 0.464 121.588 121.223 -0.165 0.000 2.341 215 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 215 L C 0.657 177.416 176.870 -0.186 0.000 1.115 215 L CA 1.139 55.880 54.840 -0.164 0.000 0.820 215 L CB -0.539 41.219 42.059 -0.502 0.000 0.944 215 L HN 0.681 nan 8.230 nan 0.000 0.452 216 D N -3.666 116.553 120.400 -0.302 0.000 2.759 216 D HA 0.383 5.023 4.640 -0.000 0.000 0.321 216 D C -0.793 175.383 176.300 -0.208 0.000 1.267 216 D CA -0.713 53.143 54.000 -0.241 0.000 0.933 216 D CB 1.424 41.981 40.800 -0.405 0.000 1.431 216 D HN -0.263 nan 8.370 nan 0.000 0.504 217 S N -1.006 114.592 115.700 -0.170 0.000 2.733 217 S HA 0.624 5.094 4.470 -0.000 0.000 0.294 217 S C -1.048 173.441 174.600 -0.184 0.000 1.149 217 S CA -0.693 57.405 58.200 -0.169 0.000 1.034 217 S CB 0.175 63.303 63.200 -0.119 0.000 1.015 217 S HN 0.622 nan 8.310 nan 0.000 0.486 218 K N 2.541 122.797 120.400 -0.239 0.000 2.234 218 K HA 0.863 5.183 4.320 -0.000 0.000 0.263 218 K C -0.229 176.171 176.600 -0.334 0.000 1.006 218 K CA -1.331 54.801 56.287 -0.258 0.000 0.854 218 K CB 0.720 33.065 32.500 -0.259 0.000 1.497 218 K HN 0.616 nan 8.250 nan 0.000 0.417 219 G N -0.144 108.434 108.800 -0.369 0.000 2.690 219 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 219 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 219 G C -1.893 172.725 174.900 -0.470 0.000 1.399 219 G CA -0.589 44.230 45.100 -0.467 0.000 0.890 219 G HN 0.281 nan 8.290 nan 0.000 0.485 220 Y N -0.191 119.797 120.300 -0.519 0.000 2.310 220 Y HA 0.660 5.210 4.550 -0.000 0.000 0.326 220 Y C 0.953 176.505 175.900 -0.581 0.000 1.151 220 Y CA -0.881 56.862 58.100 -0.595 0.000 1.195 220 Y CB 1.906 39.851 38.460 -0.857 0.000 1.210 220 Y HN 0.679 nan 8.280 nan 0.000 0.483 221 G N 2.463 111.299 108.800 0.060 0.000 2.519 221 G HA2 0.570 4.530 3.960 -0.000 0.000 0.307 221 G HA3 0.570 4.530 3.960 -0.000 0.000 0.307 221 G C -1.305 173.965 174.900 0.616 0.000 1.266 221 G CA -0.840 44.471 45.100 0.351 0.000 0.970 221 G HN 0.382 nan 8.290 nan 0.000 0.481 222 I N 1.471 122.359 120.570 0.531 0.000 2.471 222 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 222 I C 0.853 177.061 176.117 0.152 0.000 1.079 222 I CA -0.512 60.966 61.300 0.298 0.000 1.398 222 I CB 0.663 38.765 38.000 0.170 0.000 1.403 222 I HN 0.501 nan 8.210 nan 0.000 0.530 223 A N 5.932 128.742 122.820 -0.016 0.000 2.324 223 A HA 0.852 5.172 4.320 -0.000 0.000 0.330 223 A C 0.116 177.561 177.584 -0.231 0.000 1.165 223 A CA -0.361 51.495 52.037 -0.302 0.000 0.813 223 A CB 1.089 19.758 19.000 -0.550 0.000 1.197 223 A HN 0.782 nan 8.150 nan 0.000 0.484 224 T N -0.307 114.090 114.554 -0.262 0.000 2.896 224 T HA 0.759 5.109 4.350 -0.000 0.000 0.297 224 T C -3.190 171.371 174.700 -0.231 0.000 1.108 224 T CA -2.076 59.902 62.100 -0.203 0.000 1.004 224 T CB 1.500 70.282 68.868 -0.144 0.000 1.159 224 T HN 0.319 nan 8.240 nan 0.000 0.499 225 P HA 0.187 nan 4.420 nan 0.000 0.269 225 P C -0.218 176.980 177.300 -0.170 0.000 1.215 225 P CA -0.503 62.479 63.100 -0.198 0.000 0.780 225 P CB 0.369 31.974 31.700 -0.159 0.000 0.898 226 K N 1.517 121.816 120.400 -0.169 0.000 2.524 226 K HA 0.063 4.383 4.320 -0.000 0.000 0.279 226 K C 1.492 178.036 176.600 -0.094 0.000 0.993 226 K CA 1.375 57.587 56.287 -0.125 0.000 1.030 226 K CB -0.789 31.642 32.500 -0.115 0.000 0.891 226 K HN 0.880 nan 8.250 nan 0.000 0.488 227 G N 1.826 110.582 108.800 -0.073 0.000 2.203 227 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 227 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 227 G C 0.303 175.168 174.900 -0.058 0.000 1.012 227 G CA 0.901 45.967 45.100 -0.056 0.000 0.749 227 G HN 0.676 nan 8.290 nan 0.000 0.512 228 S N -0.230 115.426 115.700 -0.073 0.000 2.568 228 S HA 0.436 4.906 4.470 -0.000 0.000 0.282 228 S C 1.903 176.469 174.600 -0.057 0.000 1.338 228 S CA 0.863 59.017 58.200 -0.075 0.000 1.045 228 S CB 0.864 64.004 63.200 -0.098 0.000 0.873 228 S HN 1.532 nan 8.310 nan 0.000 0.516 229 S N 4.041 119.709 115.700 -0.054 0.000 2.561 229 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 229 S C 1.378 175.960 174.600 -0.031 0.000 0.977 229 S CA 0.213 58.392 58.200 -0.036 0.000 0.926 229 S CB -0.435 62.747 63.200 -0.030 0.000 0.769 229 S HN 0.715 nan 8.310 nan 0.000 0.533 230 L N 0.724 121.915 121.223 -0.053 0.000 2.416 230 L HA 0.296 4.636 4.340 -0.000 0.000 0.216 230 L C 2.706 179.568 176.870 -0.013 0.000 1.098 230 L CA 0.490 55.303 54.840 -0.044 0.000 0.840 230 L CB -0.669 41.316 42.059 -0.124 0.000 0.981 230 L HN 0.478 nan 8.230 nan 0.000 0.462 231 G N 0.619 109.403 108.800 -0.027 0.000 2.446 231 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 231 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 231 G C 1.328 176.235 174.900 0.012 0.000 1.168 231 G CA 1.255 46.347 45.100 -0.014 0.000 0.771 231 G HN 0.374 nan 8.290 nan 0.000 0.551 232 N N 1.231 119.939 118.700 0.012 0.000 2.084 232 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 232 N C 2.368 177.899 175.510 0.034 0.000 1.030 232 N CA 1.999 55.062 53.050 0.021 0.000 0.849 232 N CB -0.494 38.003 38.487 0.017 0.000 1.012 232 N HN 0.258 nan 8.380 nan 0.000 0.423 233 A N -0.118 122.730 122.820 0.046 0.000 1.898 233 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 233 A C 2.471 180.099 177.584 0.073 0.000 1.181 233 A CA 1.425 53.501 52.037 0.065 0.000 0.620 233 A CB -0.860 18.195 19.000 0.091 0.000 0.819 233 A HN 0.191 nan 8.150 nan 0.000 0.442 234 V N 0.875 120.838 119.914 0.081 0.000 2.343 234 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 234 V C 2.459 178.589 176.094 0.060 0.000 1.051 234 V CA 2.370 64.720 62.300 0.083 0.000 1.036 234 V CB -1.007 30.862 31.823 0.078 0.000 0.654 234 V HN 0.755 nan 8.190 nan 0.000 0.451 235 N N 0.186 118.918 118.700 0.054 0.000 2.120 235 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 235 N C 1.680 177.211 175.510 0.035 0.000 1.024 235 N CA 1.561 54.643 53.050 0.053 0.000 0.852 235 N CB -0.290 38.226 38.487 0.048 0.000 1.003 235 N HN 0.433 nan 8.380 nan 0.000 0.424 236 L N -0.290 120.949 121.223 0.027 0.000 2.083 236 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 236 L C 2.392 179.254 176.870 -0.014 0.000 1.083 236 L CA 1.210 56.058 54.840 0.012 0.000 0.752 236 L CB -0.652 41.419 42.059 0.019 0.000 0.899 236 L HN 0.250 nan 8.230 nan 0.000 0.433 237 A N -0.202 122.611 122.820 -0.013 0.000 1.873 237 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 237 A C 2.332 179.858 177.584 -0.098 0.000 1.186 237 A CA 1.661 53.650 52.037 -0.080 0.000 0.616 237 A CB -0.829 18.153 19.000 -0.030 0.000 0.823 237 A HN 0.169 nan 8.150 nan 0.000 0.442 238 V N 0.303 120.205 119.914 -0.019 0.000 2.332 238 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 238 V C 2.587 178.687 176.094 0.009 0.000 1.055 238 V CA 2.107 64.419 62.300 0.020 0.000 1.038 238 V CB -0.834 31.049 31.823 0.101 0.000 0.651 238 V HN 0.566 nan 8.190 nan 0.000 0.450 239 L N -0.336 120.888 121.223 0.001 0.000 2.046 239 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 239 L C 2.587 179.437 176.870 -0.032 0.000 1.077 239 L CA 2.006 56.844 54.840 -0.003 0.000 0.747 239 L CB -0.655 41.404 42.059 0.001 0.000 0.896 239 L HN 0.301 nan 8.230 nan 0.000 0.432 240 K N 0.686 121.042 120.400 -0.074 0.000 2.057 240 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 240 K C 2.153 178.677 176.600 -0.126 0.000 1.049 240 K CA 1.273 57.493 56.287 -0.111 0.000 0.931 240 K CB -0.068 32.320 32.500 -0.186 0.000 0.714 240 K HN 0.226 nan 8.250 nan 0.000 0.440 241 L N 0.867 121.997 121.223 -0.155 0.000 2.083 241 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 241 L C 2.342 179.193 176.870 -0.032 0.000 1.083 241 L CA 1.191 55.962 54.840 -0.115 0.000 0.752 241 L CB -0.545 41.450 42.059 -0.107 0.000 0.899 241 L HN 0.328 nan 8.230 nan 0.000 0.433 242 N N 0.382 119.078 118.700 -0.006 0.000 2.106 242 N HA -0.189 4.550 4.740 -0.000 0.000 0.188 242 N C 1.738 177.253 175.510 0.009 0.000 1.029 242 N CA 1.479 54.543 53.050 0.023 0.000 0.848 242 N CB 0.075 38.585 38.487 0.038 0.000 1.007 242 N HN 0.284 nan 8.380 nan 0.000 0.423 243 E N -0.338 119.861 120.200 -0.003 0.000 2.152 243 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 243 E C 1.571 178.170 176.600 -0.002 0.000 0.983 243 E CA 0.485 56.884 56.400 -0.002 0.000 0.818 243 E CB -0.095 29.602 29.700 -0.005 0.000 0.758 243 E HN 0.508 nan 8.360 nan 0.000 0.467 244 Q N 0.047 119.843 119.800 -0.006 0.000 2.488 244 Q HA -0.063 4.276 4.340 -0.000 0.000 0.211 244 Q C 0.899 176.904 176.000 0.007 0.000 0.967 244 Q CA 0.728 56.531 55.803 -0.001 0.000 0.926 244 Q CB 0.108 28.841 28.738 -0.008 0.000 0.992 244 Q HN 0.358 nan 8.270 nan 0.000 0.506 245 G N 0.615 109.421 108.800 0.010 0.000 2.159 245 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 245 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 245 G C 0.427 175.343 174.900 0.028 0.000 0.977 245 G CA 0.432 45.542 45.100 0.018 0.000 0.652 245 G HN 0.423 nan 8.290 nan 0.000 0.531 246 L N 0.448 121.685 121.223 0.022 0.000 2.093 246 L HA 0.235 4.575 4.340 -0.000 0.000 0.208 246 L C 2.646 179.538 176.870 0.038 0.000 1.085 246 L CA 2.349 57.203 54.840 0.023 0.000 0.755 246 L CB -0.535 41.527 42.059 0.006 0.000 0.904 246 L HN 0.412 nan 8.230 nan 0.000 0.435 247 L N -0.851 120.409 121.223 0.062 0.000 2.093 247 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 247 L C 2.188 179.166 176.870 0.180 0.000 1.085 247 L CA 1.095 56.018 54.840 0.138 0.000 0.755 247 L CB -0.838 41.337 42.059 0.194 0.000 0.904 247 L HN 0.240 nan 8.230 nan 0.000 0.435 248 D N 0.220 120.685 120.400 0.109 0.000 2.144 248 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 248 D C 2.130 178.491 176.300 0.101 0.000 0.978 248 D CA 1.007 55.059 54.000 0.086 0.000 0.833 248 D CB 0.057 40.879 40.800 0.036 0.000 0.961 248 D HN 0.198 nan 8.370 nan 0.000 0.470 249 K N 0.564 121.015 120.400 0.085 0.000 2.032 249 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 249 K C 2.231 178.913 176.600 0.136 0.000 1.048 249 K CA 0.796 57.132 56.287 0.081 0.000 0.927 249 K CB -0.146 32.385 32.500 0.051 0.000 0.712 249 K HN 0.103 nan 8.250 nan 0.000 0.441 250 L N 0.681 122.004 121.223 0.166 0.000 2.131 250 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 250 L C 2.554 179.788 176.870 0.607 0.000 1.092 250 L CA 1.128 56.136 54.840 0.281 0.000 0.759 250 L CB -0.391 41.639 42.059 -0.049 0.000 0.903 250 L HN 0.197 nan 8.230 nan 0.000 0.435 251 K N 0.606 121.334 120.400 0.545 0.000 2.025 251 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 251 K C 1.888 178.806 176.600 0.530 0.000 1.049 251 K CA 1.363 57.958 56.287 0.513 0.000 0.933 251 K CB -0.055 32.551 32.500 0.176 0.000 0.714 251 K HN 0.156 nan 8.250 nan 0.000 0.438 252 N N 0.715 119.609 118.700 0.324 0.000 2.188 252 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 252 N C 1.477 177.152 175.510 0.274 0.000 1.018 252 N CA 1.083 54.303 53.050 0.284 0.000 0.858 252 N CB -0.142 38.412 38.487 0.112 0.000 0.989 252 N HN 0.312 nan 8.380 nan 0.000 0.426 253 K N -0.440 120.063 120.400 0.171 0.000 2.057 253 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 253 K C 1.253 177.758 176.600 -0.158 0.000 1.049 253 K CA 1.238 57.468 56.287 -0.094 0.000 0.931 253 K CB -0.091 32.235 32.500 -0.290 0.000 0.714 253 K HN 0.199 nan 8.250 nan 0.000 0.440 254 W N -1.426 120.093 121.300 0.365 0.000 3.107 254 W HA 0.153 4.813 4.660 -0.000 0.000 0.293 254 W C 1.679 178.293 176.519 0.159 0.000 1.239 254 W CA -0.883 56.596 57.345 0.224 0.000 1.653 254 W CB 0.303 29.868 29.460 0.175 0.000 1.068 254 W HN 0.147 nan 8.180 nan 0.000 0.615 255 W N -2.075 119.448 121.300 0.371 0.000 3.008 255 W HA 0.036 4.696 4.660 -0.000 0.000 0.259 255 W C 1.622 178.165 176.519 0.039 0.000 1.045 255 W CA 0.605 58.116 57.345 0.277 0.000 1.814 255 W CB -0.952 28.689 29.460 0.303 0.000 1.089 255 W HN -0.182 nan 8.180 nan 0.000 0.606 256 Y N 1.266 121.780 120.300 0.356 0.000 2.206 256 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 256 Y C 2.134 178.097 175.900 0.105 0.000 1.123 256 Y CA 1.160 59.374 58.100 0.190 0.000 1.142 256 Y CB -0.625 37.926 38.460 0.152 0.000 1.006 256 Y HN -0.200 nan 8.280 nan 0.000 0.518 257 D N -0.037 120.487 120.400 0.207 0.000 2.310 257 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 257 D C 1.425 177.740 176.300 0.024 0.000 0.965 257 D CA 0.977 55.020 54.000 0.072 0.000 0.879 257 D CB -0.113 40.686 40.800 -0.002 0.000 0.921 257 D HN 0.298 nan 8.370 nan 0.000 0.510 258 K N 0.527 120.957 120.400 0.050 0.000 2.404 258 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 258 K C 1.070 177.646 176.600 -0.041 0.000 1.023 258 K CA -0.109 56.197 56.287 0.033 0.000 1.094 258 K CB 0.517 33.114 32.500 0.161 0.000 0.841 258 K HN -0.015 nan 8.250 nan 0.000 0.523 259 G N 2.682 111.449 108.800 -0.054 0.000 2.340 259 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.245 259 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.245 259 G C 0.414 175.271 174.900 -0.072 0.000 1.294 259 G CA -0.172 44.866 45.100 -0.103 0.000 0.896 259 G HN 0.345 nan 8.290 nan 0.000 0.522 260 E N 0.669 120.814 120.200 -0.092 0.000 2.714 260 E HA 0.185 4.535 4.350 -0.000 0.000 0.219 260 E C 0.168 176.737 176.600 -0.051 0.000 0.979 260 E CA -0.517 55.847 56.400 -0.060 0.000 1.092 260 E CB 0.023 29.688 29.700 -0.058 0.000 1.049 260 E HN 0.326 nan 8.360 nan 0.000 0.487 261 c N 0.000 118.567 118.600 -0.056 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.304 56.329 -0.041 0.000 1.963 261 c CB 0.000 42.480 42.510 -0.051 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568