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 1icq_1_A DATA FIRST_RESID 11 DATA SEQUENCE VDKIPLMSPC KMGKFELCHR VVLAPLTRQR SYGYIPQPHA ILHYSQRSTN DATA SEQUENCE GGLLIGEATV ISETGIGYKD VPGIWTKEQV EAWKPIVDAV HAKGGIFFCQ DATA SEQUENCE IWHVGRVSNK DFQPNGEDPI SCTDRGLTPQ IMSNGIDIAH FTRPRRLTTD DATA SEQUENCE EIPQIVNEFR VAARNAIEAG FDGVEIHGAH GYLIDQFMKD QVNDRSDKYG DATA SEQUENCE GSLENRCRFA LEIVEAVANE IGSDRVGIRI SPFAHYNEAG DTNPTALGLY DATA SEQUENCE MVESLNKYDL AYCHVVEPRX XXXXXXXXXT ESLVPMRKAY KGTFIVAGGY DATA SEQUENCE DREDGNRALI EDRADLVAYG RLFISNPDLP KRFELNAPLN KYNRDTFYTS DATA SEQUENCE DPIVGYTDYP FLE 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.092 176.094 -0.003 0.000 1.182 11 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 11 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 12 D N 3.227 123.624 120.400 -0.005 0.000 2.472 12 D HA 0.177 4.403 4.640 -0.689 0.000 0.237 12 D C 0.345 176.643 176.300 -0.004 0.000 1.141 12 D CA 0.337 54.335 54.000 -0.004 0.000 0.875 12 D CB 0.865 41.661 40.800 -0.006 0.000 1.192 12 D HN 0.417 nan 8.370 nan 0.000 0.450 13 K N 1.302 121.701 120.400 -0.001 0.000 2.319 13 K HA 0.332 4.239 4.320 -0.689 0.000 0.265 13 K C 0.401 177.000 176.600 -0.002 0.000 1.000 13 K CA -0.112 56.176 56.287 0.002 0.000 0.943 13 K CB 0.610 33.114 32.500 0.007 0.000 0.950 13 K HN 0.466 nan 8.250 nan 0.000 0.485 14 I N -1.481 119.088 120.570 -0.002 0.000 2.828 14 I HA 0.330 4.087 4.170 -0.689 0.000 0.302 14 I C -2.331 173.787 176.117 0.002 0.000 1.101 14 I CA -2.826 58.468 61.300 -0.009 0.000 1.031 14 I CB 2.007 39.989 38.000 -0.031 0.000 1.231 14 I HN 0.267 nan 8.210 nan 0.000 0.427 15 P HA -0.109 nan 4.420 nan 0.000 0.216 15 P C 1.700 179.016 177.300 0.027 0.000 1.150 15 P CA 1.318 64.426 63.100 0.013 0.000 0.843 15 P CB 0.164 31.869 31.700 0.008 0.000 0.787 16 L N -1.998 119.235 121.223 0.018 0.000 2.187 16 L HA -0.140 3.787 4.340 -0.689 0.000 0.213 16 L C 2.036 178.961 176.870 0.091 0.000 1.100 16 L CA 1.091 55.962 54.840 0.052 0.000 0.765 16 L CB -0.606 41.465 42.059 0.019 0.000 0.904 16 L HN 0.031 nan 8.230 nan 0.000 0.437 17 M N -1.128 118.511 119.600 0.066 0.000 2.561 17 M HA 0.086 4.153 4.480 -0.689 0.000 0.238 17 M C 0.689 177.050 176.300 0.103 0.000 1.131 17 M CA 0.338 55.691 55.300 0.088 0.000 1.046 17 M CB -0.508 32.117 32.600 0.043 0.000 1.532 17 M HN -0.028 nan 8.290 nan 0.000 0.497 18 S N 1.891 117.640 115.700 0.080 0.000 2.528 18 S HA 0.279 4.336 4.470 -0.689 0.000 0.277 18 S C -2.164 172.476 174.600 0.066 0.000 1.297 18 S CA -0.908 57.330 58.200 0.063 0.000 1.052 18 S CB 0.554 63.780 63.200 0.043 0.000 0.917 18 S HN 0.117 nan 8.310 nan 0.000 0.492 19 P HA 0.146 nan 4.420 nan 0.000 0.268 19 P C -0.727 176.591 177.300 0.030 0.000 1.208 19 P CA -0.265 62.859 63.100 0.040 0.000 0.777 19 P CB 0.405 32.128 31.700 0.037 0.000 0.875 20 C N 3.099 122.411 119.300 0.021 0.000 2.782 20 C HA 0.420 4.467 4.460 -0.689 0.000 0.328 20 C C -1.302 173.711 174.990 0.038 0.000 1.145 20 C CA -0.804 58.228 59.018 0.024 0.000 1.358 20 C CB 0.964 28.711 27.740 0.011 0.000 1.841 20 C HN 0.411 nan 8.230 nan 0.000 0.477 21 K N 5.263 125.691 120.400 0.047 0.000 2.201 21 K HA 0.444 4.351 4.320 -0.689 0.000 0.278 21 K C -0.479 176.173 176.600 0.088 0.000 1.027 21 K CA -0.115 56.212 56.287 0.065 0.000 0.909 21 K CB 1.405 33.934 32.500 0.048 0.000 1.062 21 K HN 0.894 nan 8.250 nan 0.000 0.465 22 M N 2.226 121.910 119.600 0.140 0.000 2.060 22 M HA 0.262 4.329 4.480 -0.689 0.000 0.275 22 M C 0.183 176.644 176.300 0.268 0.000 0.919 22 M CA 0.243 55.656 55.300 0.188 0.000 0.970 22 M CB 0.801 33.508 32.600 0.178 0.000 1.670 22 M HN 0.865 nan 8.290 nan 0.000 0.440 23 G N 5.019 113.923 108.800 0.173 0.000 2.561 23 G HA2 -0.373 3.173 3.960 -0.689 0.000 0.289 23 G HA3 -0.373 3.173 3.960 -0.689 0.000 0.289 23 G C 0.130 175.021 174.900 -0.016 0.000 1.169 23 G CA 0.617 45.788 45.100 0.118 0.000 0.980 23 G HN 0.907 nan 8.290 nan 0.000 0.550 24 K N 0.238 120.496 120.400 -0.236 0.000 2.444 24 K HA 0.428 4.335 4.320 -0.689 0.000 0.193 24 K C 0.220 176.513 176.600 -0.511 0.000 1.024 24 K CA 0.239 56.274 56.287 -0.419 0.000 1.077 24 K CB 0.123 32.288 32.500 -0.559 0.000 0.833 24 K HN 0.284 nan 8.250 nan 0.000 0.517 25 F N 2.017 122.019 119.950 0.087 0.000 2.422 25 F HA 0.294 4.413 4.527 -0.680 0.000 0.333 25 F C 0.406 176.234 175.800 0.047 0.000 1.095 25 F CA -1.194 56.853 58.000 0.079 0.000 1.038 25 F CB 1.163 40.234 39.000 0.118 0.000 1.156 25 F HN -0.134 nan 8.300 nan 0.000 0.483 26 E N 4.294 124.627 120.200 0.220 0.000 2.070 26 E HA 0.303 4.240 4.350 -0.689 0.000 0.261 26 E C -0.678 175.982 176.600 0.100 0.000 0.926 26 E CA -0.271 56.202 56.400 0.121 0.000 0.760 26 E CB 1.306 31.053 29.700 0.078 0.000 1.133 26 E HN 0.536 nan 8.360 nan 0.000 0.420 27 L N 1.091 122.351 121.223 0.062 0.000 2.395 27 L HA 0.207 4.134 4.340 -0.689 0.000 0.269 27 L C 1.211 178.057 176.870 -0.039 0.000 1.133 27 L CA -0.622 54.203 54.840 -0.025 0.000 0.812 27 L CB 0.939 42.950 42.059 -0.080 0.000 1.125 27 L HN 0.561 nan 8.230 nan 0.000 0.452 28 C N -0.088 119.159 119.300 -0.088 0.000 2.634 28 C HA 0.114 4.161 4.460 -0.689 0.000 0.268 28 C C 0.685 175.703 174.990 0.047 0.000 1.322 28 C CA -0.046 58.967 59.018 -0.008 0.000 1.737 28 C CB -1.369 26.398 27.740 0.046 0.000 1.976 28 C HN 0.947 nan 8.230 nan 0.000 0.547 29 H N -3.248 115.843 119.070 0.035 0.000 2.933 29 H HA 0.522 4.664 4.556 -0.691 0.000 0.310 29 H C -0.116 175.230 175.328 0.030 0.000 1.351 29 H CA -0.905 55.164 56.048 0.034 0.000 1.137 29 H CB 0.413 30.198 29.762 0.039 0.000 1.853 29 H HN -0.185 nan 8.280 nan 0.000 0.539 30 R N 0.323 120.969 120.500 0.244 0.000 2.546 30 R HA 0.344 4.270 4.340 -0.689 0.000 0.320 30 R C -0.708 175.730 176.300 0.229 0.000 1.021 30 R CA -0.136 56.049 56.100 0.142 0.000 1.088 30 R CB 0.924 31.269 30.300 0.075 0.000 1.278 30 R HN 0.265 nan 8.270 nan 0.000 0.557 31 V N 2.070 122.258 119.914 0.457 0.000 2.368 31 V HA 0.203 3.910 4.120 -0.689 0.000 0.266 31 V C 0.151 176.507 176.094 0.437 0.000 1.045 31 V CA -0.546 62.002 62.300 0.414 0.000 0.899 31 V CB 1.450 33.393 31.823 0.200 0.000 1.006 31 V HN -0.096 nan 8.190 nan 0.000 0.470 32 V N 6.087 126.197 119.914 0.327 0.000 2.532 32 V HA 0.384 4.091 4.120 -0.689 0.000 0.295 32 V C -0.039 176.209 176.094 0.256 0.000 1.041 32 V CA -0.770 61.629 62.300 0.166 0.000 0.926 32 V CB 1.836 33.584 31.823 -0.124 0.000 0.992 32 V HN 0.715 nan 8.190 nan 0.000 0.457 33 L N 5.104 126.322 121.223 -0.007 0.000 2.315 33 L HA 0.638 4.564 4.340 -0.689 0.000 0.283 33 L C 0.597 177.413 176.870 -0.091 0.000 1.089 33 L CA 0.369 55.012 54.840 -0.328 0.000 0.833 33 L CB 0.177 41.799 42.059 -0.728 0.000 1.170 33 L HN 0.797 nan 8.230 nan 0.000 0.442 34 A N 7.015 129.842 122.820 0.013 0.000 2.366 34 A HA 0.605 4.512 4.320 -0.689 0.000 0.249 34 A C -2.348 175.242 177.584 0.011 0.000 1.084 34 A CA -1.182 50.881 52.037 0.043 0.000 0.794 34 A CB -0.600 18.438 19.000 0.062 0.000 1.034 34 A HN 0.698 nan 8.150 nan 0.000 0.491 35 P HA 0.367 nan 4.420 nan 0.000 0.271 35 P C -1.141 176.138 177.300 -0.035 0.000 1.220 35 P CA 0.446 63.543 63.100 -0.003 0.000 0.768 35 P CB 0.305 31.950 31.700 -0.093 0.000 0.848 36 L N 2.845 124.071 121.223 0.005 0.000 2.471 36 L HA 0.270 4.197 4.340 -0.689 0.000 0.263 36 L C 0.130 177.005 176.870 0.009 0.000 0.985 36 L CA -0.414 54.404 54.840 -0.038 0.000 0.868 36 L CB 1.533 43.543 42.059 -0.082 0.000 1.203 36 L HN 0.173 nan 8.230 nan 0.000 0.429 37 T N 2.922 117.473 114.554 -0.006 0.000 2.817 37 T HA 0.146 4.083 4.350 -0.689 0.000 0.295 37 T C 1.023 175.814 174.700 0.152 0.000 0.958 37 T CA -0.141 61.985 62.100 0.042 0.000 1.157 37 T CB 0.534 69.362 68.868 -0.066 0.000 0.898 37 T HN 0.409 nan 8.240 nan 0.000 0.536 38 R N 1.899 122.472 120.500 0.122 0.000 2.476 38 R HA 0.153 4.080 4.340 -0.689 0.000 0.276 38 R C 0.671 177.027 176.300 0.093 0.000 0.941 38 R CA -0.140 56.013 56.100 0.089 0.000 1.088 38 R CB 0.026 30.322 30.300 -0.006 0.000 1.216 38 R HN 0.750 nan 8.270 nan 0.000 0.533 39 Q N 0.675 120.551 119.800 0.125 0.000 2.457 39 Q HA -0.220 3.707 4.340 -0.689 0.000 0.283 39 Q C -0.102 175.930 176.000 0.053 0.000 1.234 39 Q CA 0.799 56.681 55.803 0.131 0.000 0.877 39 Q CB -1.154 27.707 28.738 0.204 0.000 1.250 39 Q HN 0.298 nan 8.270 nan 0.000 0.481 40 R N -0.621 119.830 120.500 -0.082 0.000 2.613 40 R HA 0.176 4.103 4.340 -0.689 0.000 0.361 40 R C -0.181 175.880 176.300 -0.398 0.000 1.072 40 R CA -0.082 55.893 56.100 -0.209 0.000 1.089 40 R CB 0.949 30.981 30.300 -0.447 0.000 1.343 40 R HN -0.071 nan 8.270 nan 0.000 0.571 41 S N 1.545 117.107 115.700 -0.229 0.000 3.334 41 S HA 0.215 4.272 4.470 -0.689 0.000 0.188 41 S C -0.393 174.106 174.600 -0.168 0.000 1.404 41 S CA -0.620 57.413 58.200 -0.279 0.000 1.040 41 S CB -0.256 62.861 63.200 -0.137 0.000 1.352 41 S HN 0.237 nan 8.310 nan 0.000 0.501 42 Y N 0.970 121.228 120.300 -0.070 0.000 2.996 42 Y HA -0.040 4.099 4.550 -0.685 0.000 0.347 42 Y C 1.712 177.504 175.900 -0.180 0.000 1.276 42 Y CA 0.371 58.403 58.100 -0.113 0.000 1.601 42 Y CB -0.114 38.313 38.460 -0.055 0.000 1.193 42 Y HN 0.736 nan 8.280 nan 0.000 0.582 43 G N 2.509 111.221 108.800 -0.147 0.000 2.187 43 G HA2 -0.391 3.156 3.960 -0.689 0.000 0.261 43 G HA3 -0.391 3.156 3.960 -0.689 0.000 0.261 43 G C -0.150 174.627 174.900 -0.205 0.000 1.000 43 G CA 0.315 45.272 45.100 -0.239 0.000 0.718 43 G HN 0.956 nan 8.290 nan 0.000 0.519 44 Y N -3.345 116.987 120.300 0.054 0.000 4.569 44 Y HA -0.201 3.934 4.550 -0.692 0.000 0.237 44 Y C 1.022 176.845 175.900 -0.128 0.000 1.090 44 Y CA 0.696 58.799 58.100 0.006 0.000 2.052 44 Y CB -2.298 36.198 38.460 0.060 0.000 1.621 44 Y HN 0.541 nan 8.280 nan 0.000 0.682 45 I N 1.622 122.149 120.570 -0.072 0.000 2.406 45 I HA 0.353 4.110 4.170 -0.689 0.000 0.290 45 I C -2.203 173.732 176.117 -0.303 0.000 0.999 45 I CA -2.148 59.041 61.300 -0.184 0.000 1.124 45 I CB 2.025 39.940 38.000 -0.141 0.000 1.289 45 I HN -0.319 nan 8.210 nan 0.000 0.441 46 P HA 0.002 nan 4.420 nan 0.000 0.265 46 P C -0.995 176.010 177.300 -0.492 0.000 1.187 46 P CA 0.004 62.690 63.100 -0.690 0.000 0.766 46 P CB 0.438 31.391 31.700 -1.245 0.000 0.820 47 Q N 3.836 123.315 119.800 -0.535 0.000 2.297 47 Q HA 0.287 4.214 4.340 -0.689 0.000 0.269 47 Q C -1.764 173.941 176.000 -0.491 0.000 1.051 47 Q CA -2.031 53.426 55.803 -0.576 0.000 0.869 47 Q CB 0.208 28.356 28.738 -0.983 0.000 1.346 47 Q HN 0.195 nan 8.270 nan 0.000 0.457 48 P HA -0.194 nan 4.420 nan 0.000 0.216 48 P C 0.746 178.007 177.300 -0.066 0.000 1.150 48 P CA 1.760 64.780 63.100 -0.133 0.000 0.843 48 P CB 0.025 31.703 31.700 -0.036 0.000 0.787 49 H N -1.492 117.617 119.070 0.064 0.000 2.489 49 H HA 0.090 4.231 4.556 -0.691 0.000 0.293 49 H C 1.728 177.217 175.328 0.268 0.000 1.066 49 H CA 1.027 57.170 56.048 0.159 0.000 1.305 49 H CB -1.222 28.646 29.762 0.177 0.000 1.386 49 H HN 0.046 nan 8.280 nan 0.000 0.551 50 A N 1.407 124.307 122.820 0.133 0.000 2.015 50 A HA -0.017 3.890 4.320 -0.689 0.000 0.219 50 A C 2.285 180.087 177.584 0.364 0.000 1.163 50 A CA 1.185 53.425 52.037 0.338 0.000 0.646 50 A CB -0.686 18.450 19.000 0.226 0.000 0.806 50 A HN 0.465 nan 8.150 nan 0.000 0.448 51 I N -0.913 119.777 120.570 0.200 0.000 2.226 51 I HA -0.230 3.527 4.170 -0.689 0.000 0.245 51 I C 2.420 178.629 176.117 0.153 0.000 1.100 51 I CA 1.189 62.590 61.300 0.167 0.000 1.374 51 I CB -0.282 37.771 38.000 0.088 0.000 1.057 51 I HN 0.394 nan 8.210 nan 0.000 0.413 52 L N 0.426 121.736 121.223 0.144 0.000 2.044 52 L HA -0.221 3.706 4.340 -0.689 0.000 0.205 52 L C 2.608 179.505 176.870 0.044 0.000 1.075 52 L CA 2.001 56.903 54.840 0.103 0.000 0.747 52 L CB -0.918 41.212 42.059 0.118 0.000 0.903 52 L HN 0.211 nan 8.230 nan 0.000 0.435 53 H N -1.580 117.435 119.070 -0.092 0.000 2.289 53 H HA -0.263 3.876 4.556 -0.694 0.000 0.296 53 H C 1.965 177.092 175.328 -0.334 0.000 1.091 53 H CA 2.727 58.549 56.048 -0.377 0.000 1.274 53 H CB -0.389 28.909 29.762 -0.775 0.000 1.364 53 H HN 0.444 nan 8.280 nan 0.000 0.490 54 Y N -0.567 119.699 120.300 -0.056 0.000 2.242 54 Y HA -0.151 3.976 4.550 -0.705 0.000 0.291 54 Y C 3.177 178.944 175.900 -0.222 0.000 1.137 54 Y CA 1.342 59.337 58.100 -0.174 0.000 1.181 54 Y CB -0.609 37.788 38.460 -0.106 0.000 0.989 54 Y HN 0.266 nan 8.280 nan 0.000 0.527 55 S N -0.203 115.506 115.700 0.014 0.000 2.368 55 S HA -0.232 3.825 4.470 -0.689 0.000 0.225 55 S C 1.883 176.489 174.600 0.009 0.000 1.030 55 S CA 1.441 59.641 58.200 -0.002 0.000 0.999 55 S CB -0.220 62.998 63.200 0.031 0.000 0.844 55 S HN 0.554 nan 8.310 nan 0.000 0.459 56 Q N -0.179 119.623 119.800 0.004 0.000 2.226 56 Q HA -0.014 3.913 4.340 -0.689 0.000 0.204 56 Q C 1.882 177.902 176.000 0.033 0.000 0.975 56 Q CA 1.058 56.949 55.803 0.146 0.000 0.866 56 Q CB -0.079 28.678 28.738 0.033 0.000 0.915 56 Q HN 0.484 nan 8.270 nan 0.000 0.440 57 R N -0.276 120.144 120.500 -0.132 0.000 2.362 57 R HA 0.184 4.111 4.340 -0.689 0.000 0.227 57 R C 0.040 176.314 176.300 -0.043 0.000 0.905 57 R CA -0.193 55.842 56.100 -0.109 0.000 1.067 57 R CB 0.814 30.893 30.300 -0.368 0.000 1.078 57 R HN -0.074 nan 8.270 nan 0.000 0.516 58 S N 1.047 116.726 115.700 -0.034 0.000 2.545 58 S HA 0.217 4.273 4.470 -0.689 0.000 0.275 58 S C 0.297 174.932 174.600 0.059 0.000 1.299 58 S CA -0.291 57.895 58.200 -0.023 0.000 1.048 58 S CB 1.383 64.549 63.200 -0.057 0.000 0.938 58 S HN 0.282 nan 8.310 nan 0.000 0.496 59 T N -0.096 114.512 114.554 0.091 0.000 2.883 59 T HA 0.457 4.394 4.350 -0.689 0.000 0.296 59 T C -0.571 174.193 174.700 0.106 0.000 1.117 59 T CA -1.108 61.074 62.100 0.137 0.000 1.006 59 T CB 0.938 69.969 68.868 0.272 0.000 1.191 59 T HN 0.354 nan 8.240 nan 0.000 0.508 60 N N 0.443 119.205 118.700 0.102 0.000 2.427 60 N HA 0.389 4.716 4.740 -0.689 0.000 0.269 60 N C 1.423 176.970 175.510 0.062 0.000 1.235 60 N CA 1.431 54.527 53.050 0.076 0.000 0.934 60 N CB -0.411 38.117 38.487 0.068 0.000 1.121 60 N HN 1.315 nan 8.380 nan 0.000 0.480 61 G N 1.989 110.808 108.800 0.032 0.000 2.143 61 G HA2 -0.178 3.369 3.960 -0.689 0.000 0.248 61 G HA3 -0.178 3.369 3.960 -0.689 0.000 0.248 61 G C 0.387 175.193 174.900 -0.158 0.000 0.991 61 G CA 0.103 45.192 45.100 -0.018 0.000 0.689 61 G HN 0.887 nan 8.290 nan 0.000 0.522 62 G N -0.754 107.960 108.800 -0.142 0.000 2.377 62 G HA2 0.672 4.218 3.960 -0.689 0.000 0.299 62 G HA3 0.672 4.218 3.960 -0.689 0.000 0.299 62 G C -0.248 174.569 174.900 -0.139 0.000 1.150 62 G CA -0.548 44.384 45.100 -0.279 0.000 0.847 62 G HN 0.905 nan 8.290 nan 0.000 0.501 63 L N 2.041 123.164 121.223 -0.167 0.000 2.290 63 L HA 0.611 4.538 4.340 -0.689 0.000 0.284 63 L C -0.878 175.936 176.870 -0.093 0.000 1.078 63 L CA -0.564 54.187 54.840 -0.150 0.000 0.815 63 L CB 1.031 42.935 42.059 -0.258 0.000 1.162 63 L HN 0.248 nan 8.230 nan 0.000 0.435 64 L N 6.621 127.829 121.223 -0.025 0.000 2.333 64 L HA 0.542 4.469 4.340 -0.689 0.000 0.280 64 L C -0.499 176.513 176.870 0.237 0.000 1.004 64 L CA 0.002 54.855 54.840 0.022 0.000 0.820 64 L CB 1.731 43.728 42.059 -0.104 0.000 1.247 64 L HN 0.483 nan 8.230 nan 0.000 0.416 65 I N 2.409 123.083 120.570 0.172 0.000 2.362 65 I HA 0.496 4.252 4.170 -0.689 0.000 0.289 65 I C 0.786 177.073 176.117 0.283 0.000 0.994 65 I CA -0.481 60.940 61.300 0.200 0.000 1.158 65 I CB 1.730 39.779 38.000 0.083 0.000 1.315 65 I HN 0.684 nan 8.210 nan 0.000 0.451 66 G N 4.673 113.627 108.800 0.257 0.000 2.539 66 G HA2 0.250 3.797 3.960 -0.689 0.000 0.258 66 G HA3 0.250 3.797 3.960 -0.689 0.000 0.258 66 G C -0.084 174.932 174.900 0.193 0.000 1.202 66 G CA -0.494 44.792 45.100 0.310 0.000 0.851 66 G HN 0.759 nan 8.290 nan 0.000 0.556 67 E N 0.117 120.521 120.200 0.341 0.000 2.467 67 E HA 0.278 4.215 4.350 -0.689 0.000 0.264 67 E C 0.530 177.165 176.600 0.058 0.000 1.020 67 E CA -0.094 56.410 56.400 0.174 0.000 0.945 67 E CB 0.440 30.294 29.700 0.258 0.000 0.942 67 E HN 0.555 nan 8.360 nan 0.000 0.449 68 A N 3.328 126.053 122.820 -0.158 0.000 2.584 68 A HA 0.077 3.984 4.320 -0.689 0.000 0.239 68 A C -0.080 177.606 177.584 0.170 0.000 1.043 68 A CA 0.438 52.316 52.037 -0.264 0.000 0.756 68 A CB -0.092 18.131 19.000 -1.296 0.000 0.963 68 A HN 0.593 nan 8.150 nan 0.000 0.511 69 T N 2.958 117.703 114.554 0.317 0.000 2.812 69 T HA 0.432 4.369 4.350 -0.689 0.000 0.282 69 T C -0.049 174.907 174.700 0.426 0.000 0.990 69 T CA -0.466 61.876 62.100 0.403 0.000 0.960 69 T CB 1.248 70.250 68.868 0.223 0.000 0.948 69 T HN 0.491 nan 8.240 nan 0.000 0.438 70 V N 5.049 125.209 119.914 0.410 0.000 2.655 70 V HA 0.107 3.813 4.120 -0.689 0.000 0.300 70 V C 1.738 177.959 176.094 0.213 0.000 1.044 70 V CA 0.114 62.528 62.300 0.190 0.000 1.095 70 V CB 0.259 32.142 31.823 0.099 0.000 0.952 70 V HN 0.924 nan 8.190 nan 0.000 0.485 71 I N 1.769 122.326 120.570 -0.023 0.000 3.603 71 I HA 0.251 4.008 4.170 -0.689 0.000 0.297 71 I C 0.776 176.829 176.117 -0.107 0.000 1.269 71 I CA 0.429 61.703 61.300 -0.044 0.000 1.361 71 I CB 0.200 38.014 38.000 -0.311 0.000 1.063 71 I HN 0.679 nan 8.210 nan 0.000 0.448 72 S N -0.608 114.827 115.700 -0.441 0.000 2.636 72 S HA 0.310 4.367 4.470 -0.689 0.000 0.266 72 S C 0.126 173.853 174.600 -1.454 0.000 1.147 72 S CA -0.759 56.848 58.200 -0.989 0.000 0.815 72 S CB 1.365 64.251 63.200 -0.523 0.000 1.119 72 S HN 0.232 nan 8.310 nan 0.000 0.470 73 E N 0.844 120.141 120.200 -1.505 0.000 2.160 73 E HA -0.125 3.812 4.350 -0.689 0.000 0.195 73 E C 1.751 177.990 176.600 -0.602 0.000 0.991 73 E CA 1.768 57.573 56.400 -0.991 0.000 0.810 73 E CB -0.465 28.913 29.700 -0.538 0.000 0.742 73 E HN 0.861 nan 8.360 nan 0.000 0.466 74 T N -2.092 112.181 114.554 -0.469 0.000 3.072 74 T HA 0.003 3.940 4.350 -0.689 0.000 0.266 74 T C 1.687 176.065 174.700 -0.537 0.000 1.127 74 T CA 0.724 62.647 62.100 -0.296 0.000 1.107 74 T CB 0.081 68.911 68.868 -0.065 0.000 0.910 74 T HN 0.158 nan 8.240 nan 0.000 0.513 75 G N 0.839 109.111 108.800 -0.879 0.000 3.233 75 G HA2 0.392 3.939 3.960 -0.689 0.000 0.227 75 G HA3 0.392 3.939 3.960 -0.689 0.000 0.227 75 G C 0.257 174.593 174.900 -0.941 0.000 1.175 75 G CA -0.540 43.743 45.100 -1.363 0.000 0.781 75 G HN 0.561 nan 8.290 nan 0.000 0.542 76 I N 0.825 120.975 120.570 -0.700 0.000 2.342 76 I HA 0.425 4.182 4.170 -0.689 0.000 0.291 76 I C 1.148 176.865 176.117 -0.666 0.000 1.010 76 I CA -0.175 60.740 61.300 -0.641 0.000 1.308 76 I CB 1.902 39.566 38.000 -0.561 0.000 1.400 76 I HN 0.044 nan 8.210 nan 0.000 0.488 77 G N 5.467 113.781 108.800 -0.811 0.000 3.581 77 G HA2 0.267 3.813 3.960 -0.689 0.000 0.248 77 G HA3 0.267 3.813 3.960 -0.689 0.000 0.248 77 G C -0.384 173.625 174.900 -1.484 0.000 1.037 77 G CA 0.146 44.674 45.100 -0.953 0.000 0.902 77 G HN 0.479 nan 8.290 nan 0.000 0.512 78 Y N -0.180 119.538 120.300 -0.971 0.000 2.625 78 Y HA 0.527 4.670 4.550 -0.678 0.000 0.338 78 Y C 0.033 175.784 175.900 -0.248 0.000 1.123 78 Y CA -1.221 56.585 58.100 -0.491 0.000 1.046 78 Y CB 1.436 39.876 38.460 -0.032 0.000 1.299 78 Y HN -0.264 nan 8.280 nan 0.000 0.464 79 K N 1.213 121.814 120.400 0.334 0.000 2.174 79 K HA 0.150 4.057 4.320 -0.689 0.000 0.275 79 K C -0.809 175.957 176.600 0.277 0.000 1.015 79 K CA -0.278 56.244 56.287 0.392 0.000 0.933 79 K CB 0.385 33.098 32.500 0.355 0.000 1.025 79 K HN 0.693 nan 8.250 nan 0.000 0.463 80 D N 0.498 120.968 120.400 0.117 0.000 2.701 80 D HA -0.149 4.078 4.640 -0.689 0.000 0.235 80 D C -0.176 176.230 176.300 0.177 0.000 1.155 80 D CA 0.863 54.897 54.000 0.057 0.000 0.649 80 D CB -1.523 39.355 40.800 0.130 0.000 1.050 80 D HN 0.282 nan 8.370 nan 0.000 0.425 81 V N -2.785 117.340 119.914 0.352 0.000 2.612 81 V HA 0.700 4.407 4.120 -0.689 0.000 0.301 81 V C -2.031 174.288 176.094 0.375 0.000 1.046 81 V CA -1.803 60.710 62.300 0.355 0.000 0.946 81 V CB 1.877 33.983 31.823 0.472 0.000 1.003 81 V HN -0.162 nan 8.190 nan 0.000 0.459 82 P HA 0.396 nan 4.420 nan 0.000 0.274 82 P C 0.003 177.516 177.300 0.354 0.000 1.231 82 P CA 0.408 63.650 63.100 0.236 0.000 0.790 82 P CB 1.419 33.209 31.700 0.149 0.000 0.951 83 G N 0.578 109.519 108.800 0.235 0.000 2.644 83 G HA2 0.625 4.172 3.960 -0.689 0.000 0.307 83 G HA3 0.625 4.172 3.960 -0.689 0.000 0.307 83 G C -0.806 174.239 174.900 0.243 0.000 1.250 83 G CA -0.803 44.437 45.100 0.235 0.000 0.996 83 G HN 0.559 nan 8.290 nan 0.000 0.489 84 I N -0.002 120.715 120.570 0.245 0.000 3.013 84 I HA 0.216 3.973 4.170 -0.689 0.000 0.321 84 I C 0.289 176.516 176.117 0.183 0.000 1.497 84 I CA -0.531 60.900 61.300 0.218 0.000 0.862 84 I CB 0.123 38.237 38.000 0.190 0.000 1.654 84 I HN 0.721 nan 8.210 nan 0.000 0.609 85 W N 1.327 122.667 121.300 0.067 0.000 3.177 85 W HA 0.396 4.637 4.660 -0.699 0.000 0.309 85 W C 0.587 177.128 176.519 0.037 0.000 1.224 85 W CA 0.425 57.785 57.345 0.025 0.000 1.718 85 W CB -0.542 28.910 29.460 -0.013 0.000 1.078 85 W HN 0.143 nan 8.180 nan 0.000 0.618 86 T N -1.857 112.516 114.554 -0.301 0.000 2.950 86 T HA 0.392 4.329 4.350 -0.689 0.000 0.288 86 T C 0.703 175.357 174.700 -0.077 0.000 1.035 86 T CA -0.731 61.259 62.100 -0.184 0.000 1.028 86 T CB 2.433 71.110 68.868 -0.319 0.000 1.109 86 T HN 0.059 nan 8.240 nan 0.000 0.514 87 K N 0.034 120.416 120.400 -0.030 0.000 2.217 87 K HA -0.045 3.862 4.320 -0.689 0.000 0.202 87 K C 2.116 178.703 176.600 -0.021 0.000 1.051 87 K CA 1.051 57.335 56.287 -0.005 0.000 0.952 87 K CB -0.002 32.502 32.500 0.008 0.000 0.736 87 K HN 0.799 nan 8.250 nan 0.000 0.453 88 E N 1.431 121.598 120.200 -0.055 0.000 2.072 88 E HA -0.216 3.721 4.350 -0.689 0.000 0.191 88 E C 1.851 178.402 176.600 -0.080 0.000 0.985 88 E CA 1.137 57.499 56.400 -0.064 0.000 0.801 88 E CB 0.203 29.856 29.700 -0.078 0.000 0.750 88 E HN 0.303 nan 8.360 nan 0.000 0.452 89 Q N -0.058 119.671 119.800 -0.117 0.000 2.079 89 Q HA -0.117 3.810 4.340 -0.689 0.000 0.200 89 Q C 2.353 178.405 176.000 0.087 0.000 0.974 89 Q CA 1.457 57.203 55.803 -0.096 0.000 0.840 89 Q CB 0.079 28.722 28.738 -0.158 0.000 0.898 89 Q HN 0.180 nan 8.270 nan 0.000 0.430 90 V N 1.544 121.529 119.914 0.120 0.000 2.287 90 V HA -0.262 3.445 4.120 -0.689 0.000 0.248 90 V C 2.168 178.350 176.094 0.146 0.000 1.053 90 V CA 1.816 64.229 62.300 0.188 0.000 1.027 90 V CB -0.450 31.435 31.823 0.103 0.000 0.646 90 V HN 0.351 nan 8.190 nan 0.000 0.447 91 E N 0.121 120.358 120.200 0.062 0.000 2.106 91 E HA -0.141 3.796 4.350 -0.689 0.000 0.192 91 E C 2.327 178.938 176.600 0.018 0.000 0.984 91 E CA 1.402 57.823 56.400 0.034 0.000 0.806 91 E CB -0.442 29.263 29.700 0.008 0.000 0.750 91 E HN 0.587 nan 8.360 nan 0.000 0.458 92 A N -0.080 122.723 122.820 -0.027 0.000 2.015 92 A HA -0.136 3.771 4.320 -0.689 0.000 0.219 92 A C 1.942 179.463 177.584 -0.105 0.000 1.163 92 A CA 0.796 52.767 52.037 -0.111 0.000 0.646 92 A CB -0.876 17.993 19.000 -0.218 0.000 0.806 92 A HN 0.299 nan 8.150 nan 0.000 0.448 93 W N 0.177 121.450 121.300 -0.045 0.000 2.453 93 W HA -0.021 4.224 4.660 -0.691 0.000 0.289 93 W C 2.233 178.661 176.519 -0.152 0.000 1.215 93 W CA 1.072 58.374 57.345 -0.072 0.000 1.297 93 W CB 0.066 29.514 29.460 -0.021 0.000 1.113 93 W HN 0.208 nan 8.180 nan 0.000 0.551 94 K N -0.292 120.179 120.400 0.118 0.000 2.077 94 K HA -0.244 3.662 4.320 -0.689 0.000 0.213 94 K C -0.647 175.958 176.600 0.008 0.000 1.051 94 K CA 2.039 58.336 56.287 0.017 0.000 0.929 94 K CB -1.817 30.698 32.500 0.024 0.000 0.715 94 K HN 0.123 nan 8.250 nan 0.000 0.451 95 P HA -0.134 nan 4.420 nan 0.000 0.217 95 P C 1.251 178.574 177.300 0.037 0.000 1.150 95 P CA 1.201 64.315 63.100 0.022 0.000 0.832 95 P CB 0.015 31.722 31.700 0.011 0.000 0.787 96 I N -1.242 119.373 120.570 0.075 0.000 2.163 96 I HA -0.198 3.558 4.170 -0.689 0.000 0.240 96 I C 2.189 178.363 176.117 0.096 0.000 1.081 96 I CA 1.290 62.681 61.300 0.151 0.000 1.353 96 I CB -0.974 37.207 38.000 0.301 0.000 1.054 96 I HN -0.204 nan 8.210 nan 0.000 0.407 97 V N 0.970 120.878 119.914 -0.010 0.000 2.392 97 V HA -0.303 3.403 4.120 -0.689 0.000 0.249 97 V C 2.026 177.974 176.094 -0.242 0.000 1.059 97 V CA 2.022 64.195 62.300 -0.213 0.000 1.051 97 V CB -0.784 30.721 31.823 -0.529 0.000 0.658 97 V HN 0.412 nan 8.190 nan 0.000 0.455 98 D N 0.520 120.878 120.400 -0.071 0.000 2.117 98 D HA -0.099 4.128 4.640 -0.689 0.000 0.197 98 D C 2.246 178.554 176.300 0.014 0.000 0.987 98 D CA 1.612 55.622 54.000 0.017 0.000 0.829 98 D CB -0.403 40.419 40.800 0.038 0.000 0.961 98 D HN 0.449 nan 8.370 nan 0.000 0.460 99 A N 0.580 123.397 122.820 -0.005 0.000 1.902 99 A HA -0.131 3.776 4.320 -0.689 0.000 0.217 99 A C 2.505 180.067 177.584 -0.037 0.000 1.181 99 A CA 1.181 53.219 52.037 0.001 0.000 0.623 99 A CB -0.736 18.278 19.000 0.024 0.000 0.818 99 A HN 0.145 nan 8.150 nan 0.000 0.443 100 V N -0.347 119.487 119.914 -0.135 0.000 2.295 100 V HA -0.236 3.471 4.120 -0.689 0.000 0.246 100 V C 2.449 178.502 176.094 -0.069 0.000 1.049 100 V CA 2.124 64.292 62.300 -0.220 0.000 1.024 100 V CB -1.046 30.432 31.823 -0.576 0.000 0.648 100 V HN 0.645 nan 8.190 nan 0.000 0.447 101 H N 0.373 119.432 119.070 -0.017 0.000 2.421 101 H HA -0.016 4.127 4.556 -0.687 0.000 0.298 101 H C 2.306 177.640 175.328 0.010 0.000 1.087 101 H CA 1.335 57.389 56.048 0.010 0.000 1.330 101 H CB -0.590 29.185 29.762 0.022 0.000 1.388 101 H HN 0.449 nan 8.280 nan 0.000 0.526 102 A N 0.767 123.662 122.820 0.124 0.000 2.125 102 A HA -0.122 3.784 4.320 -0.689 0.000 0.219 102 A C 1.923 179.539 177.584 0.054 0.000 1.156 102 A CA 1.196 53.277 52.037 0.073 0.000 0.671 102 A CB -0.118 18.911 19.000 0.047 0.000 0.794 102 A HN 0.297 nan 8.150 nan 0.000 0.459 103 K N -1.639 118.792 120.400 0.051 0.000 2.399 103 K HA 0.301 4.208 4.320 -0.689 0.000 0.204 103 K C 0.812 177.445 176.600 0.054 0.000 1.023 103 K CA 0.375 56.687 56.287 0.041 0.000 1.127 103 K CB 0.300 32.817 32.500 0.028 0.000 0.856 103 K HN 0.551 nan 8.250 nan 0.000 0.514 104 G N 1.238 110.083 108.800 0.075 0.000 2.143 104 G HA2 -0.240 3.307 3.960 -0.689 0.000 0.249 104 G HA3 -0.240 3.307 3.960 -0.689 0.000 0.249 104 G C 0.365 175.320 174.900 0.091 0.000 0.981 104 G CA -0.124 45.025 45.100 0.081 0.000 0.665 104 G HN 0.467 nan 8.290 nan 0.000 0.528 105 G N -0.620 108.234 108.800 0.089 0.000 2.539 105 G HA2 0.560 4.107 3.960 -0.689 0.000 0.258 105 G HA3 0.560 4.107 3.960 -0.689 0.000 0.258 105 G C 0.010 174.991 174.900 0.134 0.000 1.202 105 G CA -0.565 44.569 45.100 0.056 0.000 0.851 105 G HN 0.385 nan 8.290 nan 0.000 0.556 106 I N 1.145 121.761 120.570 0.077 0.000 2.339 106 I HA 0.322 4.079 4.170 -0.689 0.000 0.290 106 I C -0.767 175.483 176.117 0.222 0.000 0.994 106 I CA -0.588 60.775 61.300 0.105 0.000 1.191 106 I CB 1.125 39.060 38.000 -0.108 0.000 1.343 106 I HN 0.382 nan 8.210 nan 0.000 0.458 107 F N 6.324 126.355 119.950 0.135 0.000 2.427 107 F HA 0.477 4.586 4.527 -0.697 0.000 0.348 107 F C -0.894 175.112 175.800 0.343 0.000 1.125 107 F CA -0.736 57.364 58.000 0.167 0.000 0.989 107 F CB 1.350 40.333 39.000 -0.027 0.000 1.165 107 F HN 0.262 nan 8.300 nan 0.000 0.442 108 F N 4.713 124.755 119.950 0.153 0.000 2.443 108 F HA 0.352 4.455 4.527 -0.706 0.000 0.335 108 F C 0.043 175.550 175.800 -0.489 0.000 1.104 108 F CA -0.926 57.000 58.000 -0.123 0.000 1.013 108 F CB 1.385 40.369 39.000 -0.027 0.000 1.136 108 F HN 0.330 nan 8.300 nan 0.000 0.470 109 C N 4.767 123.553 119.300 -0.857 0.000 2.307 109 C HA 0.290 4.337 4.460 -0.689 0.000 0.340 109 C C 0.025 174.669 174.990 -0.577 0.000 1.275 109 C CA -0.451 57.779 59.018 -1.314 0.000 1.811 109 C CB 0.178 26.561 27.740 -2.263 0.000 2.372 109 C HN 0.830 nan 8.230 nan 0.000 0.531 110 Q N 5.882 125.468 119.800 -0.358 0.000 2.314 110 Q HA 0.480 4.406 4.340 -0.689 0.000 0.257 110 Q C -0.247 175.720 176.000 -0.056 0.000 0.975 110 Q CA -0.283 55.435 55.803 -0.141 0.000 0.933 110 Q CB 0.620 29.295 28.738 -0.105 0.000 1.195 110 Q HN 0.859 nan 8.270 nan 0.000 0.426 111 I N 1.471 122.062 120.570 0.035 0.000 2.365 111 I HA 0.629 4.386 4.170 -0.689 0.000 0.291 111 I C -0.920 175.458 176.117 0.434 0.000 1.004 111 I CA -0.705 60.696 61.300 0.169 0.000 1.311 111 I CB 0.576 38.657 38.000 0.135 0.000 1.401 111 I HN 0.637 nan 8.210 nan 0.000 0.491 112 W N 7.217 128.597 121.300 0.133 0.000 3.033 112 W HA 0.551 4.896 4.660 -0.524 0.000 0.336 112 W C -1.950 174.583 176.519 0.023 0.000 1.173 112 W CA -0.577 56.858 57.345 0.149 0.000 1.185 112 W CB 1.246 30.752 29.460 0.076 0.000 1.425 112 W HN 0.628 nan 8.180 nan 0.000 0.536 113 H N 4.559 123.621 119.070 -0.014 0.000 2.934 113 H HA 0.270 4.409 4.556 -0.694 0.000 0.340 113 H C 0.660 175.785 175.328 -0.338 0.000 1.008 113 H CA 0.160 56.021 56.048 -0.311 0.000 1.317 113 H CB 2.233 31.940 29.762 -0.091 0.000 1.670 113 H HN 0.508 nan 8.280 nan 0.000 0.516 114 V N 2.652 122.185 119.914 -0.636 0.000 2.970 114 V HA 0.200 3.907 4.120 -0.689 0.000 0.260 114 V C 1.381 177.609 176.094 0.223 0.000 1.100 114 V CA 1.230 63.429 62.300 -0.169 0.000 1.122 114 V CB -0.939 30.670 31.823 -0.357 0.000 0.721 114 V HN 1.001 nan 8.190 nan 0.000 0.483 115 G N 2.414 111.410 108.800 0.326 0.000 2.574 115 G HA2 -0.435 3.112 3.960 -0.689 0.000 0.286 115 G HA3 -0.435 3.112 3.960 -0.689 0.000 0.286 115 G C 0.913 175.874 174.900 0.102 0.000 1.212 115 G CA 1.197 46.443 45.100 0.242 0.000 0.979 115 G HN 1.007 nan 8.290 nan 0.000 0.557 116 R N -0.135 120.388 120.500 0.039 0.000 2.328 116 R HA 0.187 4.113 4.340 -0.689 0.000 0.207 116 R C 1.045 177.352 176.300 0.012 0.000 1.056 116 R CA 1.294 57.395 56.100 0.001 0.000 1.016 116 R CB -0.312 29.951 30.300 -0.060 0.000 0.872 116 R HN 0.461 nan 8.270 nan 0.000 0.471 117 V N 1.656 121.594 119.914 0.040 0.000 1.973 117 V HA 0.133 3.840 4.120 -0.689 0.000 0.255 117 V C 0.085 176.266 176.094 0.145 0.000 1.605 117 V CA 0.088 62.425 62.300 0.063 0.000 1.542 117 V CB -0.389 31.554 31.823 0.200 0.000 1.504 117 V HN 0.416 nan 8.190 nan 0.000 0.505 118 S N 2.084 117.931 115.700 0.244 0.000 2.703 118 S HA 0.518 4.575 4.470 -0.689 0.000 0.273 118 S C -1.631 173.106 174.600 0.229 0.000 1.178 118 S CA -0.754 57.536 58.200 0.150 0.000 0.838 118 S CB 2.070 65.271 63.200 0.001 0.000 1.178 118 S HN 0.544 nan 8.310 nan 0.000 0.494 119 N N 0.539 119.378 118.700 0.232 0.000 2.242 119 N HA 0.296 4.623 4.740 -0.689 0.000 0.292 119 N C 0.543 176.097 175.510 0.072 0.000 1.125 119 N CA -0.401 52.717 53.050 0.113 0.000 0.783 119 N CB 1.900 40.392 38.487 0.010 0.000 1.558 119 N HN 0.811 nan 8.380 nan 0.000 0.472 120 K N 1.151 121.560 120.400 0.015 0.000 2.286 120 K HA -0.137 3.770 4.320 -0.689 0.000 0.203 120 K C 0.026 176.607 176.600 -0.031 0.000 1.045 120 K CA 1.465 57.750 56.287 -0.004 0.000 0.935 120 K CB 0.052 32.541 32.500 -0.018 0.000 0.737 120 K HN 0.367 nan 8.250 nan 0.000 0.460 121 D N 0.026 120.365 120.400 -0.102 0.000 2.312 121 D HA -0.066 4.161 4.640 -0.689 0.000 0.211 121 D C 1.017 177.205 176.300 -0.187 0.000 0.964 121 D CA 0.762 54.652 54.000 -0.183 0.000 0.877 121 D CB -0.053 40.566 40.800 -0.301 0.000 0.924 121 D HN 0.266 nan 8.370 nan 0.000 0.515 122 F N 0.642 120.572 119.950 -0.032 0.000 2.746 122 F HA 0.125 4.246 4.527 -0.677 0.000 0.297 122 F C 1.302 177.058 175.800 -0.073 0.000 1.113 122 F CA 0.083 58.064 58.000 -0.032 0.000 1.367 122 F CB 0.162 39.120 39.000 -0.070 0.000 1.111 122 F HN -0.267 nan 8.300 nan 0.000 0.590 123 Q N 1.027 120.884 119.800 0.095 0.000 2.260 123 Q HA 0.256 4.183 4.340 -0.689 0.000 0.242 123 Q C -2.306 173.690 176.000 -0.006 0.000 0.932 123 Q CA -2.183 53.625 55.803 0.007 0.000 0.891 123 Q CB 0.127 28.862 28.738 -0.006 0.000 1.222 123 Q HN -0.030 nan 8.270 nan 0.000 0.453 124 P HA 0.008 nan 4.420 nan 0.000 0.267 124 P C -0.480 176.810 177.300 -0.015 0.000 1.209 124 P CA 0.162 63.247 63.100 -0.025 0.000 0.763 124 P CB 0.309 31.975 31.700 -0.057 0.000 0.816 125 N N 2.678 121.376 118.700 -0.002 0.000 2.714 125 N HA -0.208 4.118 4.740 -0.689 0.000 0.250 125 N C 0.863 176.367 175.510 -0.010 0.000 1.117 125 N CA 1.517 54.564 53.050 -0.004 0.000 0.719 125 N CB -1.917 36.566 38.487 -0.007 0.000 1.081 125 N HN 0.883 nan 8.380 nan 0.000 0.557 126 G N -0.459 108.334 108.800 -0.011 0.000 2.225 126 G HA2 -0.358 3.189 3.960 -0.689 0.000 0.267 126 G HA3 -0.358 3.189 3.960 -0.689 0.000 0.267 126 G C 0.100 174.990 174.900 -0.017 0.000 1.024 126 G CA 1.027 46.117 45.100 -0.017 0.000 0.784 126 G HN 0.670 nan 8.290 nan 0.000 0.507 127 E N 0.239 120.429 120.200 -0.017 0.000 2.391 127 E HA 0.345 4.282 4.350 -0.689 0.000 0.255 127 E C 0.075 176.667 176.600 -0.013 0.000 1.187 127 E CA -0.485 55.904 56.400 -0.018 0.000 0.941 127 E CB 0.531 30.217 29.700 -0.023 0.000 1.010 127 E HN 0.256 nan 8.360 nan 0.000 0.458 128 D N 1.600 121.993 120.400 -0.012 0.000 2.341 128 D HA 0.152 4.379 4.640 -0.689 0.000 0.245 128 D C -2.195 174.103 176.300 -0.004 0.000 1.106 128 D CA -1.414 52.583 54.000 -0.006 0.000 0.905 128 D CB 0.537 41.331 40.800 -0.009 0.000 1.202 128 D HN 0.096 nan 8.370 nan 0.000 0.426 129 P HA 0.132 nan 4.420 nan 0.000 0.271 129 P C -0.302 177.001 177.300 0.005 0.000 1.233 129 P CA -0.156 62.952 63.100 0.014 0.000 0.789 129 P CB 0.477 32.196 31.700 0.033 0.000 0.951 130 I N -2.472 118.111 120.570 0.021 0.000 2.562 130 I HA 0.828 4.585 4.170 -0.689 0.000 0.301 130 I C -0.225 175.872 176.117 -0.033 0.000 1.003 130 I CA -0.585 60.705 61.300 -0.016 0.000 1.127 130 I CB 2.241 40.222 38.000 -0.032 0.000 1.304 130 I HN 0.244 nan 8.210 nan 0.000 0.446 131 S N 2.057 117.696 115.700 -0.100 0.000 2.661 131 S HA 0.299 4.355 4.470 -0.689 0.000 0.268 131 S C 0.500 174.883 174.600 -0.361 0.000 1.162 131 S CA -0.160 57.928 58.200 -0.186 0.000 0.817 131 S CB 1.023 64.122 63.200 -0.167 0.000 1.141 131 S HN 1.033 nan 8.310 nan 0.000 0.477 132 C N 0.453 119.314 119.300 -0.732 0.000 2.468 132 C HA 0.447 4.494 4.460 -0.689 0.000 0.277 132 C C 1.260 175.938 174.990 -0.520 0.000 1.400 132 C CA 0.807 59.155 59.018 -1.118 0.000 1.770 132 C CB -1.654 24.918 27.740 -1.946 0.000 1.905 132 C HN 0.731 nan 8.230 nan 0.000 0.519 133 T N 0.552 114.890 114.554 -0.360 0.000 2.888 133 T HA 0.493 4.430 4.350 -0.689 0.000 0.288 133 T C -0.496 174.113 174.700 -0.152 0.000 1.063 133 T CA 0.216 62.185 62.100 -0.218 0.000 1.010 133 T CB 1.570 70.324 68.868 -0.190 0.000 1.214 133 T HN 0.460 nan 8.240 nan 0.000 0.533 134 D N 0.227 120.563 120.400 -0.106 0.000 2.462 134 D HA 0.170 4.397 4.640 -0.689 0.000 0.221 134 D C 0.192 176.455 176.300 -0.061 0.000 1.173 134 D CA -0.313 53.642 54.000 -0.075 0.000 0.831 134 D CB -0.033 40.732 40.800 -0.058 0.000 1.001 134 D HN 0.251 nan 8.370 nan 0.000 0.499 135 R N 0.376 120.832 120.500 -0.073 0.000 2.294 135 R HA 0.617 4.544 4.340 -0.689 0.000 0.319 135 R C 0.642 176.907 176.300 -0.059 0.000 0.984 135 R CA -0.624 55.441 56.100 -0.059 0.000 0.861 135 R CB 1.781 32.042 30.300 -0.065 0.000 1.104 135 R HN 0.101 nan 8.270 nan 0.000 0.451 136 G N 2.685 111.465 108.800 -0.033 0.000 2.537 136 G HA2 0.338 3.884 3.960 -0.689 0.000 0.273 136 G HA3 0.338 3.884 3.960 -0.689 0.000 0.273 136 G C -0.192 174.680 174.900 -0.047 0.000 1.189 136 G CA -0.732 44.357 45.100 -0.018 0.000 0.881 136 G HN 0.342 nan 8.290 nan 0.000 0.535 137 L N 0.281 121.454 121.223 -0.083 0.000 2.399 137 L HA 0.347 4.274 4.340 -0.689 0.000 0.266 137 L C 1.318 178.183 176.870 -0.009 0.000 1.114 137 L CA -0.746 53.981 54.840 -0.189 0.000 0.804 137 L CB 1.422 43.094 42.059 -0.645 0.000 1.146 137 L HN 0.697 nan 8.230 nan 0.000 0.451 138 T N -0.304 114.234 114.554 -0.028 0.000 2.882 138 T HA 0.371 4.308 4.350 -0.689 0.000 0.287 138 T C -2.453 172.329 174.700 0.136 0.000 1.014 138 T CA -1.727 60.402 62.100 0.048 0.000 1.049 138 T CB 0.868 69.739 68.868 0.005 0.000 1.001 138 T HN 0.256 nan 8.240 nan 0.000 0.525 139 P HA 0.223 nan 4.420 nan 0.000 0.267 139 P C -0.622 176.711 177.300 0.054 0.000 1.200 139 P CA -0.217 62.886 63.100 0.005 0.000 0.772 139 P CB 0.325 31.845 31.700 -0.301 0.000 0.855 140 Q N 1.026 120.885 119.800 0.099 0.000 2.413 140 Q HA 0.536 4.463 4.340 -0.689 0.000 0.276 140 Q C -0.533 175.490 176.000 0.038 0.000 1.099 140 Q CA -0.914 54.943 55.803 0.091 0.000 0.814 140 Q CB 1.999 30.844 28.738 0.178 0.000 1.379 140 Q HN 0.357 nan 8.270 nan 0.000 0.436 141 I N 2.278 122.878 120.570 0.049 0.000 2.416 141 I HA 0.136 3.893 4.170 -0.689 0.000 0.288 141 I C 0.175 176.345 176.117 0.088 0.000 1.051 141 I CA -0.045 61.285 61.300 0.051 0.000 1.375 141 I CB 0.493 38.526 38.000 0.054 0.000 1.407 141 I HN 0.458 nan 8.210 nan 0.000 0.516 142 M N 4.042 123.694 119.600 0.085 0.000 2.226 142 M HA 0.045 4.112 4.480 -0.689 0.000 0.324 142 M C 1.709 178.089 176.300 0.135 0.000 1.112 142 M CA -0.024 55.346 55.300 0.118 0.000 1.176 142 M CB 0.785 33.448 32.600 0.106 0.000 1.430 142 M HN 0.761 nan 8.290 nan 0.000 0.462 143 S N 0.349 116.152 115.700 0.172 0.000 2.461 143 S HA -0.243 3.814 4.470 -0.689 0.000 0.246 143 S C 1.000 175.698 174.600 0.163 0.000 1.007 143 S CA 1.896 60.224 58.200 0.214 0.000 0.976 143 S CB -1.190 62.228 63.200 0.363 0.000 0.763 143 S HN 0.914 nan 8.310 nan 0.000 0.508 144 N N 0.198 118.978 118.700 0.134 0.000 2.398 144 N HA 0.276 4.603 4.740 -0.689 0.000 0.188 144 N C 1.422 176.977 175.510 0.076 0.000 1.122 144 N CA 0.285 53.394 53.050 0.099 0.000 0.866 144 N CB -0.284 38.258 38.487 0.091 0.000 0.970 144 N HN 0.495 nan 8.380 nan 0.000 0.462 145 G N 1.019 109.867 108.800 0.080 0.000 2.228 145 G HA2 -0.326 3.221 3.960 -0.689 0.000 0.270 145 G HA3 -0.326 3.221 3.960 -0.689 0.000 0.270 145 G C 0.727 175.659 174.900 0.052 0.000 0.976 145 G CA 0.991 46.130 45.100 0.064 0.000 0.636 145 G HN 0.468 nan 8.290 nan 0.000 0.542 146 I N -0.067 120.534 120.570 0.052 0.000 2.900 146 I HA 0.179 3.936 4.170 -0.689 0.000 0.251 146 I C 0.889 177.031 176.117 0.043 0.000 1.102 146 I CA 0.052 61.378 61.300 0.043 0.000 1.457 146 I CB -0.162 37.862 38.000 0.040 0.000 1.285 146 I HN 0.003 nan 8.210 nan 0.000 0.459 147 D N 2.077 122.506 120.400 0.049 0.000 2.344 147 D HA 0.371 4.598 4.640 -0.689 0.000 0.244 147 D C -0.293 176.029 176.300 0.038 0.000 1.134 147 D CA 0.316 54.344 54.000 0.047 0.000 0.930 147 D CB 2.038 42.870 40.800 0.052 0.000 1.175 147 D HN 0.030 nan 8.370 nan 0.000 0.437 148 I N 0.937 121.523 120.570 0.026 0.000 2.406 148 I HA 0.326 4.083 4.170 -0.689 0.000 0.290 148 I C 0.030 176.093 176.117 -0.089 0.000 0.999 148 I CA -0.879 60.398 61.300 -0.038 0.000 1.124 148 I CB 1.832 39.790 38.000 -0.070 0.000 1.289 148 I HN 0.258 nan 8.210 nan 0.000 0.441 149 A N 5.531 128.253 122.820 -0.163 0.000 2.320 149 A HA 0.525 4.432 4.320 -0.689 0.000 0.287 149 A C -0.865 176.333 177.584 -0.643 0.000 1.181 149 A CA -0.118 51.730 52.037 -0.315 0.000 0.831 149 A CB -0.136 18.703 19.000 -0.268 0.000 1.102 149 A HN 0.747 nan 8.150 nan 0.000 0.513 150 H N 0.542 119.281 119.070 -0.551 0.000 2.492 150 H HA 0.630 4.773 4.556 -0.688 0.000 0.345 150 H C -1.116 173.793 175.328 -0.697 0.000 1.136 150 H CA 0.046 55.820 56.048 -0.455 0.000 1.202 150 H CB 1.314 30.957 29.762 -0.198 0.000 1.524 150 H HN 0.583 nan 8.280 nan 0.000 0.506 151 F N 0.168 120.172 119.950 0.091 0.000 2.522 151 F HA 0.398 4.511 4.527 -0.691 0.000 0.324 151 F C 0.414 176.237 175.800 0.037 0.000 1.077 151 F CA -0.912 57.115 58.000 0.045 0.000 0.944 151 F CB 1.711 40.713 39.000 0.003 0.000 1.175 151 F HN 0.339 nan 8.300 nan 0.000 0.468 152 T N 1.877 116.546 114.554 0.192 0.000 2.845 152 T HA 0.249 4.186 4.350 -0.689 0.000 0.288 152 T C 0.054 174.808 174.700 0.090 0.000 0.980 152 T CA -0.734 61.428 62.100 0.102 0.000 1.071 152 T CB 0.835 69.737 68.868 0.057 0.000 0.941 152 T HN 0.525 nan 8.240 nan 0.000 0.487 153 R N 4.496 125.029 120.500 0.054 0.000 2.484 153 R HA 0.079 4.006 4.340 -0.689 0.000 0.293 153 R C -2.319 173.986 176.300 0.009 0.000 1.023 153 R CA -1.062 55.053 56.100 0.025 0.000 1.037 153 R CB 0.203 30.510 30.300 0.010 0.000 0.951 153 R HN 0.341 nan 8.270 nan 0.000 0.418 154 P HA 0.119 nan 4.420 nan 0.000 0.276 154 P C -1.249 176.029 177.300 -0.036 0.000 1.252 154 P CA -0.383 62.704 63.100 -0.022 0.000 0.802 154 P CB 0.852 32.527 31.700 -0.041 0.000 1.035 155 R N 1.305 121.782 120.500 -0.038 0.000 2.349 155 R HA 0.263 4.190 4.340 -0.689 0.000 0.299 155 R C 0.363 176.624 176.300 -0.065 0.000 1.027 155 R CA -0.740 55.335 56.100 -0.043 0.000 0.958 155 R CB 0.629 30.908 30.300 -0.035 0.000 1.047 155 R HN 0.432 nan 8.270 nan 0.000 0.468 156 R N 5.410 125.867 120.500 -0.071 0.000 2.296 156 R HA 0.110 4.037 4.340 -0.689 0.000 0.323 156 R C -0.400 175.852 176.300 -0.079 0.000 1.067 156 R CA -0.298 55.744 56.100 -0.096 0.000 0.946 156 R CB 0.303 30.551 30.300 -0.087 0.000 0.991 156 R HN 0.606 nan 8.270 nan 0.000 0.448 157 L N 3.993 125.161 121.223 -0.092 0.000 2.514 157 L HA 0.006 3.933 4.340 -0.689 0.000 0.280 157 L C 1.061 177.903 176.870 -0.047 0.000 1.223 157 L CA 0.326 55.126 54.840 -0.068 0.000 0.864 157 L CB 0.636 42.650 42.059 -0.074 0.000 1.118 157 L HN 0.762 nan 8.230 nan 0.000 0.494 158 T N -1.581 112.954 114.554 -0.031 0.000 2.849 158 T HA 0.114 4.051 4.350 -0.689 0.000 0.284 158 T C 1.201 175.905 174.700 0.007 0.000 1.004 158 T CA -0.526 61.571 62.100 -0.005 0.000 1.021 158 T CB 1.199 70.067 68.868 0.000 0.000 1.013 158 T HN 0.644 nan 8.240 nan 0.000 0.527 159 T N 1.536 116.124 114.554 0.057 0.000 2.720 159 T HA -0.148 3.789 4.350 -0.689 0.000 0.268 159 T C 1.558 176.323 174.700 0.108 0.000 1.037 159 T CA 1.906 64.084 62.100 0.130 0.000 1.144 159 T CB -0.600 68.367 68.868 0.165 0.000 0.864 159 T HN 0.934 nan 8.240 nan 0.000 0.444 160 D N 0.979 121.419 120.400 0.066 0.000 2.347 160 D HA -0.039 4.188 4.640 -0.689 0.000 0.215 160 D C 1.616 177.932 176.300 0.027 0.000 0.976 160 D CA 0.553 54.586 54.000 0.055 0.000 0.884 160 D CB -0.403 40.421 40.800 0.041 0.000 0.915 160 D HN 0.403 nan 8.370 nan 0.000 0.526 161 E N -0.107 120.094 120.200 0.001 0.000 2.299 161 E HA 0.090 4.027 4.350 -0.689 0.000 0.193 161 E C 2.054 178.628 176.600 -0.042 0.000 0.998 161 E CA -0.004 56.383 56.400 -0.021 0.000 0.851 161 E CB 0.079 29.759 29.700 -0.034 0.000 0.795 161 E HN 0.307 nan 8.360 nan 0.000 0.492 162 I N 1.404 121.923 120.570 -0.085 0.000 2.163 162 I HA -0.222 3.535 4.170 -0.689 0.000 0.243 162 I C -0.852 175.258 176.117 -0.012 0.000 1.085 162 I CA 1.170 62.373 61.300 -0.162 0.000 1.347 162 I CB -0.985 36.711 38.000 -0.506 0.000 1.044 162 I HN 0.063 nan 8.210 nan 0.000 0.408 163 P HA -0.177 nan 4.420 nan 0.000 0.219 163 P C 1.342 178.671 177.300 0.048 0.000 1.146 163 P CA 1.318 64.458 63.100 0.065 0.000 0.808 163 P CB -0.015 31.729 31.700 0.073 0.000 0.779 164 Q N -1.285 118.531 119.800 0.028 0.000 2.167 164 Q HA -0.091 3.836 4.340 -0.689 0.000 0.202 164 Q C 1.819 177.831 176.000 0.020 0.000 0.970 164 Q CA 0.953 56.765 55.803 0.015 0.000 0.855 164 Q CB -0.376 28.359 28.738 -0.004 0.000 0.911 164 Q HN 0.235 nan 8.270 nan 0.000 0.438 165 I N -0.176 120.417 120.570 0.039 0.000 2.353 165 I HA -0.157 3.600 4.170 -0.689 0.000 0.248 165 I C 2.139 178.378 176.117 0.203 0.000 1.119 165 I CA 0.909 62.253 61.300 0.073 0.000 1.417 165 I CB -0.908 37.145 38.000 0.087 0.000 1.078 165 I HN 0.052 nan 8.210 nan 0.000 0.421 166 V N 1.371 121.401 119.914 0.192 0.000 2.407 166 V HA -0.261 3.446 4.120 -0.689 0.000 0.248 166 V C 2.355 178.527 176.094 0.129 0.000 1.055 166 V CA 1.833 64.209 62.300 0.127 0.000 1.049 166 V CB -0.937 30.889 31.823 0.005 0.000 0.662 166 V HN 0.524 nan 8.190 nan 0.000 0.455 167 N N 0.158 118.905 118.700 0.079 0.000 2.223 167 N HA -0.196 4.131 4.740 -0.689 0.000 0.185 167 N C 1.800 177.335 175.510 0.042 0.000 1.016 167 N CA 1.374 54.454 53.050 0.051 0.000 0.863 167 N CB 0.089 38.594 38.487 0.030 0.000 0.983 167 N HN 0.634 nan 8.380 nan 0.000 0.429 168 E N -0.515 119.693 120.200 0.015 0.000 2.106 168 E HA -0.146 3.791 4.350 -0.689 0.000 0.192 168 E C 1.613 178.158 176.600 -0.092 0.000 0.984 168 E CA 0.859 57.218 56.400 -0.068 0.000 0.806 168 E CB -0.156 29.449 29.700 -0.159 0.000 0.750 168 E HN 0.403 nan 8.360 nan 0.000 0.458 169 F N 1.017 120.953 119.950 -0.023 0.000 2.146 169 F HA -0.113 3.988 4.527 -0.710 0.000 0.298 169 F C 2.643 178.414 175.800 -0.049 0.000 1.096 169 F CA 1.094 59.071 58.000 -0.039 0.000 1.275 169 F CB -0.094 38.849 39.000 -0.096 0.000 1.008 169 F HN -0.105 nan 8.300 nan 0.000 0.480 170 R N 0.445 121.024 120.500 0.133 0.000 2.073 170 R HA -0.145 3.781 4.340 -0.689 0.000 0.234 170 R C 2.084 178.404 176.300 0.033 0.000 1.134 170 R CA 1.810 57.943 56.100 0.056 0.000 0.952 170 R CB -0.629 29.692 30.300 0.036 0.000 0.850 170 R HN 0.156 nan 8.270 nan 0.000 0.433 171 V N 1.209 121.141 119.914 0.031 0.000 2.343 171 V HA -0.211 3.496 4.120 -0.689 0.000 0.247 171 V C 2.526 178.637 176.094 0.027 0.000 1.051 171 V CA 1.849 64.166 62.300 0.028 0.000 1.036 171 V CB -0.718 31.125 31.823 0.034 0.000 0.654 171 V HN 0.568 nan 8.190 nan 0.000 0.451 172 A N 0.129 122.961 122.820 0.020 0.000 1.883 172 A HA -0.163 3.744 4.320 -0.689 0.000 0.217 172 A C 2.454 180.021 177.584 -0.029 0.000 1.186 172 A CA 2.211 54.254 52.037 0.010 0.000 0.624 172 A CB -0.861 18.133 19.000 -0.011 0.000 0.822 172 A HN 0.577 nan 8.150 nan 0.000 0.444 173 A N -0.157 122.649 122.820 -0.023 0.000 1.908 173 A HA -0.195 3.712 4.320 -0.689 0.000 0.218 173 A C 2.188 179.737 177.584 -0.059 0.000 1.181 173 A CA 2.278 54.275 52.037 -0.066 0.000 0.627 173 A CB -0.472 18.502 19.000 -0.044 0.000 0.818 173 A HN 0.530 nan 8.150 nan 0.000 0.445 174 R N 0.505 120.992 120.500 -0.023 0.000 2.073 174 R HA -0.125 3.802 4.340 -0.689 0.000 0.234 174 R C 1.716 178.016 176.300 -0.001 0.000 1.134 174 R CA 2.118 58.212 56.100 -0.009 0.000 0.952 174 R CB -0.584 29.720 30.300 0.006 0.000 0.850 174 R HN 0.540 nan 8.270 nan 0.000 0.433 175 N N 0.506 119.211 118.700 0.007 0.000 2.223 175 N HA -0.137 4.190 4.740 -0.689 0.000 0.185 175 N C 1.502 177.024 175.510 0.020 0.000 1.016 175 N CA 1.565 54.631 53.050 0.026 0.000 0.863 175 N CB -0.500 38.016 38.487 0.048 0.000 0.983 175 N HN 0.404 nan 8.380 nan 0.000 0.429 176 A N 1.363 124.159 122.820 -0.040 0.000 1.902 176 A HA -0.084 3.823 4.320 -0.689 0.000 0.217 176 A C 2.110 179.755 177.584 0.101 0.000 1.181 176 A CA 0.884 52.894 52.037 -0.045 0.000 0.623 176 A CB -0.399 18.396 19.000 -0.342 0.000 0.818 176 A HN 0.099 nan 8.150 nan 0.000 0.443 177 I N 0.070 120.649 120.570 0.015 0.000 2.226 177 I HA -0.216 3.540 4.170 -0.689 0.000 0.245 177 I C 2.416 178.555 176.117 0.037 0.000 1.100 177 I CA 1.857 63.172 61.300 0.025 0.000 1.374 177 I CB -1.395 36.602 38.000 -0.005 0.000 1.057 177 I HN 0.605 nan 8.210 nan 0.000 0.413 178 E N 1.194 121.414 120.200 0.033 0.000 2.160 178 E HA -0.187 3.750 4.350 -0.689 0.000 0.195 178 E C 2.042 178.663 176.600 0.035 0.000 0.991 178 E CA 1.301 57.721 56.400 0.033 0.000 0.810 178 E CB 0.056 29.777 29.700 0.035 0.000 0.742 178 E HN 0.429 nan 8.360 nan 0.000 0.466 179 A N -0.241 122.606 122.820 0.046 0.000 2.235 179 A HA 0.217 4.124 4.320 -0.689 0.000 0.208 179 A C 1.703 179.226 177.584 -0.101 0.000 1.172 179 A CA 0.988 53.031 52.037 0.010 0.000 0.786 179 A CB -0.336 18.700 19.000 0.059 0.000 0.804 179 A HN 0.510 nan 8.150 nan 0.000 0.479 180 G N -2.157 106.616 108.800 -0.046 0.000 2.179 180 G HA2 -0.224 3.323 3.960 -0.689 0.000 0.220 180 G HA3 -0.224 3.323 3.960 -0.689 0.000 0.220 180 G C 0.060 174.961 174.900 0.002 0.000 0.990 180 G CA -0.143 44.947 45.100 -0.017 0.000 0.646 180 G HN 0.317 nan 8.290 nan 0.000 0.517 181 F N 1.875 121.767 119.950 -0.097 0.000 2.563 181 F HA 0.227 4.353 4.527 -0.667 0.000 0.363 181 F C 1.690 177.431 175.800 -0.099 0.000 1.123 181 F CA 0.481 58.369 58.000 -0.186 0.000 1.307 181 F CB 0.580 39.325 39.000 -0.424 0.000 1.115 181 F HN -0.003 nan 8.300 nan 0.000 0.592 182 D N 1.652 122.154 120.400 0.169 0.000 2.219 182 D HA 0.048 4.275 4.640 -0.689 0.000 0.205 182 D C 1.004 177.153 176.300 -0.252 0.000 0.970 182 D CA 1.218 55.277 54.000 0.098 0.000 0.851 182 D CB 0.197 41.087 40.800 0.151 0.000 0.943 182 D HN 0.678 nan 8.370 nan 0.000 0.488 183 G N -0.677 107.670 108.800 -0.754 0.000 2.489 183 G HA2 0.439 3.986 3.960 -0.689 0.000 0.305 183 G HA3 0.439 3.986 3.960 -0.689 0.000 0.305 183 G C -1.583 172.701 174.900 -1.027 0.000 1.311 183 G CA -0.157 44.208 45.100 -1.225 0.000 0.813 183 G HN 0.118 nan 8.290 nan 0.000 0.480 184 V N -2.605 116.896 119.914 -0.687 0.000 2.876 184 V HA 0.892 4.599 4.120 -0.689 0.000 0.312 184 V C -0.804 175.283 176.094 -0.011 0.000 1.085 184 V CA -0.891 61.215 62.300 -0.324 0.000 0.945 184 V CB 1.919 33.580 31.823 -0.270 0.000 1.017 184 V HN 0.982 nan 8.190 nan 0.000 0.428 185 E N 2.981 123.199 120.200 0.029 0.000 2.145 185 E HA 0.549 4.486 4.350 -0.689 0.000 0.270 185 E C -1.020 175.577 176.600 -0.005 0.000 0.906 185 E CA -0.877 55.556 56.400 0.055 0.000 0.761 185 E CB 1.678 31.467 29.700 0.149 0.000 1.116 185 E HN 0.806 nan 8.360 nan 0.000 0.408 186 I N 4.305 124.851 120.570 -0.040 0.000 2.452 186 I HA -0.008 3.749 4.170 -0.689 0.000 0.287 186 I C 0.362 176.501 176.117 0.037 0.000 1.079 186 I CA -0.262 61.025 61.300 -0.022 0.000 1.387 186 I CB 0.337 38.242 38.000 -0.159 0.000 1.404 186 I HN 0.505 nan 8.210 nan 0.000 0.522 187 H N 6.699 125.805 119.070 0.060 0.000 3.205 187 H HA 0.183 4.643 4.556 -0.161 0.000 0.262 187 H C 0.761 176.139 175.328 0.084 0.000 1.333 187 H CA -0.652 55.434 56.048 0.064 0.000 1.499 187 H CB 0.409 30.254 29.762 0.138 0.000 1.609 187 H HN 0.727 nan 8.280 nan 0.000 0.498 188 G N 2.976 111.913 108.800 0.228 0.000 3.707 188 G HA2 0.466 4.013 3.960 -0.689 0.000 0.286 188 G HA3 0.466 4.013 3.960 -0.689 0.000 0.286 188 G C 0.261 175.250 174.900 0.147 0.000 1.112 188 G CA 0.345 45.534 45.100 0.149 0.000 0.861 188 G HN 0.698 nan 8.290 nan 0.000 0.534 189 A N -0.863 122.121 122.820 0.273 0.000 2.464 189 A HA 0.694 4.601 4.320 -0.689 0.000 0.268 189 A C 0.551 178.242 177.584 0.178 0.000 1.244 189 A CA -0.618 51.426 52.037 0.013 0.000 0.871 189 A CB 0.186 18.877 19.000 -0.515 0.000 1.400 189 A HN 0.624 nan 8.150 nan 0.000 0.455 190 H N -1.128 118.068 119.070 0.210 0.000 2.731 190 H HA -0.203 3.942 4.556 -0.686 0.000 0.305 190 H C 1.229 176.509 175.328 -0.080 0.000 1.132 190 H CA 1.154 57.286 56.048 0.142 0.000 1.148 190 H CB -1.500 28.408 29.762 0.243 0.000 1.379 190 H HN 2.177 nan 8.280 nan 0.000 0.398 191 G N -1.952 106.863 108.800 0.025 0.000 2.153 191 G HA2 -0.377 3.169 3.960 -0.689 0.000 0.252 191 G HA3 -0.377 3.169 3.960 -0.689 0.000 0.252 191 G C 0.058 174.827 174.900 -0.217 0.000 0.994 191 G CA 0.588 45.622 45.100 -0.111 0.000 0.698 191 G HN 0.525 nan 8.290 nan 0.000 0.521 192 Y N -1.335 119.092 120.300 0.212 0.000 2.314 192 Y HA 0.556 4.680 4.550 -0.708 0.000 0.359 192 Y C 1.853 177.878 175.900 0.207 0.000 1.360 192 Y CA -0.481 57.745 58.100 0.211 0.000 1.697 192 Y CB -0.325 38.287 38.460 0.252 0.000 1.630 192 Y HN 0.027 nan 8.280 nan 0.000 0.583 193 L N 0.639 122.135 121.223 0.455 0.000 1.997 193 L HA -0.273 3.653 4.340 -0.689 0.000 0.216 193 L C 1.898 179.075 176.870 0.511 0.000 1.074 193 L CA 1.898 56.988 54.840 0.417 0.000 0.763 193 L CB -0.956 41.376 42.059 0.456 0.000 0.890 193 L HN 0.694 nan 8.230 nan 0.000 0.434 194 I N -0.932 119.953 120.570 0.524 0.000 2.226 194 I HA -0.271 3.486 4.170 -0.689 0.000 0.245 194 I C 2.158 178.489 176.117 0.358 0.000 1.100 194 I CA 1.627 63.212 61.300 0.474 0.000 1.374 194 I CB -0.563 37.534 38.000 0.162 0.000 1.057 194 I HN 0.327 nan 8.210 nan 0.000 0.413 195 D N 0.610 121.162 120.400 0.253 0.000 2.219 195 D HA -0.185 4.042 4.640 -0.689 0.000 0.205 195 D C 2.233 178.610 176.300 0.128 0.000 0.970 195 D CA 1.186 55.280 54.000 0.156 0.000 0.851 195 D CB 0.059 40.928 40.800 0.114 0.000 0.943 195 D HN 0.303 nan 8.370 nan 0.000 0.488 196 Q N -1.223 118.659 119.800 0.135 0.000 2.124 196 Q HA -0.133 3.794 4.340 -0.689 0.000 0.202 196 Q C 1.823 177.802 176.000 -0.035 0.000 0.977 196 Q CA 1.104 56.911 55.803 0.007 0.000 0.850 196 Q CB -0.136 28.571 28.738 -0.050 0.000 0.901 196 Q HN 0.372 nan 8.270 nan 0.000 0.429 197 F N -0.486 119.471 119.950 0.012 0.000 2.293 197 F HA -0.071 4.039 4.527 -0.694 0.000 0.297 197 F C 2.094 177.923 175.800 0.047 0.000 1.089 197 F CA 0.880 58.886 58.000 0.009 0.000 1.377 197 F CB 0.058 39.081 39.000 0.038 0.000 1.051 197 F HN 0.062 nan 8.300 nan 0.000 0.511 198 M N -0.771 118.972 119.600 0.238 0.000 2.236 198 M HA -0.069 3.998 4.480 -0.689 0.000 0.266 198 M C 0.351 176.683 176.300 0.053 0.000 1.070 198 M CA 1.014 56.395 55.300 0.135 0.000 1.137 198 M CB -0.029 32.635 32.600 0.107 0.000 1.378 198 M HN -0.340 nan 8.290 nan 0.000 0.426 199 K N 2.279 122.695 120.400 0.028 0.000 2.349 199 K HA 0.011 3.918 4.320 -0.689 0.000 0.288 199 K C 0.192 176.779 176.600 -0.020 0.000 1.058 199 K CA 0.106 56.385 56.287 -0.012 0.000 0.953 199 K CB 0.494 32.980 32.500 -0.024 0.000 0.997 199 K HN 0.246 nan 8.250 nan 0.000 0.477 200 D N 1.979 122.366 120.400 -0.020 0.000 2.350 200 D HA -0.166 4.060 4.640 -0.689 0.000 0.216 200 D C 0.661 176.947 176.300 -0.022 0.000 0.968 200 D CA 1.028 55.016 54.000 -0.021 0.000 0.894 200 D CB 0.273 41.062 40.800 -0.018 0.000 0.909 200 D HN 0.294 nan 8.370 nan 0.000 0.520 201 Q N -0.104 119.687 119.800 -0.016 0.000 2.444 201 Q HA 0.104 4.031 4.340 -0.689 0.000 0.206 201 Q C 1.563 177.540 176.000 -0.039 0.000 0.948 201 Q CA 0.279 56.074 55.803 -0.013 0.000 0.946 201 Q CB 0.818 29.565 28.738 0.014 0.000 1.027 201 Q HN 0.387 nan 8.270 nan 0.000 0.513 202 V N -0.125 119.755 119.914 -0.057 0.000 3.137 202 V HA 0.074 3.781 4.120 -0.689 0.000 0.236 202 V C 0.775 176.793 176.094 -0.126 0.000 1.260 202 V CA -0.021 62.223 62.300 -0.093 0.000 1.244 202 V CB 0.178 31.939 31.823 -0.104 0.000 1.016 202 V HN 0.210 nan 8.190 nan 0.000 0.477 203 N N 3.011 121.642 118.700 -0.116 0.000 2.448 203 N HA 0.024 4.351 4.740 -0.689 0.000 0.250 203 N C -0.290 175.169 175.510 -0.086 0.000 1.136 203 N CA 0.165 53.131 53.050 -0.139 0.000 0.953 203 N CB 0.667 39.102 38.487 -0.087 0.000 1.251 203 N HN 0.545 nan 8.380 nan 0.000 0.502 204 D N 2.144 122.486 120.400 -0.096 0.000 2.525 204 D HA 0.075 4.302 4.640 -0.689 0.000 0.229 204 D C 0.171 176.440 176.300 -0.052 0.000 1.202 204 D CA -0.311 53.652 54.000 -0.061 0.000 0.828 204 D CB 0.026 40.791 40.800 -0.058 0.000 1.008 204 D HN 0.286 nan 8.370 nan 0.000 0.493 205 R N 0.114 120.583 120.500 -0.052 0.000 2.738 205 R HA 0.261 4.188 4.340 -0.689 0.000 0.268 205 R C 0.775 177.080 176.300 0.008 0.000 1.062 205 R CA 0.328 56.417 56.100 -0.018 0.000 1.158 205 R CB 0.536 30.850 30.300 0.024 0.000 1.046 205 R HN 0.171 nan 8.270 nan 0.000 0.493 206 S N -0.968 114.743 115.700 0.017 0.000 2.855 206 S HA 0.062 4.119 4.470 -0.689 0.000 0.249 206 S C -0.243 174.374 174.600 0.028 0.000 1.033 206 S CA -0.717 57.492 58.200 0.016 0.000 1.038 206 S CB -0.075 63.128 63.200 0.004 0.000 0.960 206 S HN 0.674 nan 8.310 nan 0.000 0.548 207 D N 1.780 122.213 120.400 0.056 0.000 2.627 207 D HA 0.233 4.459 4.640 -0.689 0.000 0.259 207 D C 0.954 177.283 176.300 0.048 0.000 1.164 207 D CA -0.825 53.214 54.000 0.064 0.000 1.087 207 D CB 0.498 41.366 40.800 0.113 0.000 1.217 207 D HN 0.177 nan 8.370 nan 0.000 0.630 208 K N -1.206 119.192 120.400 -0.003 0.000 2.515 208 K HA -0.104 3.802 4.320 -0.689 0.000 0.196 208 K C 0.531 177.010 176.600 -0.202 0.000 1.038 208 K CA 0.970 57.178 56.287 -0.132 0.000 0.967 208 K CB -0.509 31.847 32.500 -0.241 0.000 0.780 208 K HN 0.275 nan 8.250 nan 0.000 0.483 209 Y N 1.002 121.349 120.300 0.079 0.000 2.571 209 Y HA 0.343 4.479 4.550 -0.689 0.000 0.275 209 Y C 0.851 176.836 175.900 0.141 0.000 1.179 209 Y CA -0.229 57.953 58.100 0.137 0.000 1.242 209 Y CB 1.122 39.712 38.460 0.216 0.000 1.126 209 Y HN 0.254 nan 8.280 nan 0.000 0.524 210 G N -2.681 106.216 108.800 0.162 0.000 2.645 210 G HA2 0.458 4.005 3.960 -0.689 0.000 0.292 210 G HA3 0.458 4.005 3.960 -0.689 0.000 0.292 210 G C 0.388 175.309 174.900 0.034 0.000 1.415 210 G CA -0.255 44.902 45.100 0.094 0.000 0.785 210 G HN 0.288 nan 8.290 nan 0.000 0.483 211 G N -1.380 107.427 108.800 0.011 0.000 2.241 211 G HA2 0.144 3.691 3.960 -0.689 0.000 0.244 211 G HA3 0.144 3.691 3.960 -0.689 0.000 0.244 211 G C 0.601 175.488 174.900 -0.021 0.000 0.998 211 G CA 1.280 46.377 45.100 -0.006 0.000 0.621 211 G HN 2.433 nan 8.290 nan 0.000 0.519 212 S N -1.451 114.229 115.700 -0.032 0.000 2.596 212 S HA 0.699 4.756 4.470 -0.689 0.000 0.270 212 S C 0.554 175.090 174.600 -0.107 0.000 1.155 212 S CA 0.086 58.247 58.200 -0.065 0.000 0.827 212 S CB 1.534 64.694 63.200 -0.067 0.000 1.130 212 S HN 1.083 nan 8.310 nan 0.000 0.467 213 L N 1.670 122.783 121.223 -0.182 0.000 2.012 213 L HA 0.030 3.957 4.340 -0.689 0.000 0.210 213 L C 2.627 179.239 176.870 -0.430 0.000 1.073 213 L CA 2.620 57.274 54.840 -0.309 0.000 0.748 213 L CB -1.041 40.761 42.059 -0.427 0.000 0.891 213 L HN 1.047 nan 8.230 nan 0.000 0.431 214 E N -1.020 118.917 120.200 -0.438 0.000 2.058 214 E HA -0.266 3.671 4.350 -0.689 0.000 0.194 214 E C 1.840 178.407 176.600 -0.055 0.000 0.997 214 E CA 1.506 57.751 56.400 -0.258 0.000 0.801 214 E CB -0.068 29.579 29.700 -0.088 0.000 0.746 214 E HN 0.528 nan 8.360 nan 0.000 0.450 215 N N 0.586 119.256 118.700 -0.049 0.000 2.142 215 N HA -0.108 4.219 4.740 -0.689 0.000 0.186 215 N C 1.798 177.364 175.510 0.092 0.000 1.023 215 N CA 1.021 54.074 53.050 0.004 0.000 0.852 215 N CB -0.291 38.194 38.487 -0.004 0.000 0.998 215 N HN 0.205 nan 8.380 nan 0.000 0.424 216 R N -0.222 120.321 120.500 0.072 0.000 2.152 216 R HA 0.037 3.964 4.340 -0.689 0.000 0.232 216 R C 1.570 177.988 176.300 0.196 0.000 1.117 216 R CA 0.837 57.026 56.100 0.148 0.000 0.981 216 R CB -0.266 30.076 30.300 0.070 0.000 0.870 216 R HN 0.264 nan 8.270 nan 0.000 0.451 217 C N -0.342 119.042 119.300 0.140 0.000 2.696 217 C HA 0.154 4.201 4.460 -0.689 0.000 0.264 217 C C 2.379 177.475 174.990 0.177 0.000 1.288 217 C CA -0.558 58.570 59.018 0.183 0.000 1.717 217 C CB -0.800 27.105 27.740 0.274 0.000 1.893 217 C HN 0.452 nan 8.230 nan 0.000 0.577 218 R N 0.793 121.403 120.500 0.183 0.000 2.096 218 R HA -0.205 3.722 4.340 -0.689 0.000 0.240 218 R C 2.070 178.489 176.300 0.199 0.000 1.139 218 R CA 1.909 58.103 56.100 0.155 0.000 0.952 218 R CB -0.529 29.802 30.300 0.052 0.000 0.854 218 R HN 0.469 nan 8.270 nan 0.000 0.436 219 F N 1.053 121.045 119.950 0.071 0.000 2.095 219 F HA -0.152 3.960 4.527 -0.691 0.000 0.298 219 F C 2.140 177.811 175.800 -0.215 0.000 1.104 219 F CA 1.571 59.459 58.000 -0.187 0.000 1.232 219 F CB -0.740 37.819 39.000 -0.735 0.000 0.987 219 F HN 0.139 nan 8.300 nan 0.000 0.475 220 A N 0.527 123.219 122.820 -0.213 0.000 1.877 220 A HA -0.148 3.759 4.320 -0.689 0.000 0.216 220 A C 2.327 179.707 177.584 -0.339 0.000 1.186 220 A CA 1.932 53.770 52.037 -0.331 0.000 0.620 220 A CB -1.217 17.718 19.000 -0.110 0.000 0.822 220 A HN 0.497 nan 8.150 nan 0.000 0.443 221 L N -0.999 120.107 121.223 -0.195 0.000 2.156 221 L HA -0.122 3.804 4.340 -0.689 0.000 0.208 221 L C 2.490 179.218 176.870 -0.236 0.000 1.095 221 L CA 1.125 55.830 54.840 -0.224 0.000 0.770 221 L CB -0.470 41.565 42.059 -0.039 0.000 0.914 221 L HN 0.460 nan 8.230 nan 0.000 0.439 222 E N 0.317 120.414 120.200 -0.172 0.000 2.150 222 E HA -0.173 3.764 4.350 -0.689 0.000 0.193 222 E C 2.280 178.736 176.600 -0.241 0.000 0.985 222 E CA 0.978 57.300 56.400 -0.130 0.000 0.814 222 E CB 0.042 29.721 29.700 -0.035 0.000 0.752 222 E HN 0.504 nan 8.360 nan 0.000 0.466 223 I N 0.387 120.698 120.570 -0.432 0.000 2.286 223 I HA -0.227 3.530 4.170 -0.689 0.000 0.245 223 I C 2.343 178.237 176.117 -0.372 0.000 1.104 223 I CA 0.605 61.611 61.300 -0.491 0.000 1.397 223 I CB -0.190 37.281 38.000 -0.882 0.000 1.072 223 I HN -0.015 nan 8.210 nan 0.000 0.417 224 V N 1.010 120.669 119.914 -0.424 0.000 2.282 224 V HA -0.347 3.360 4.120 -0.689 0.000 0.249 224 V C 2.517 178.407 176.094 -0.340 0.000 1.057 224 V CA 2.359 64.397 62.300 -0.437 0.000 1.032 224 V CB -0.625 30.788 31.823 -0.683 0.000 0.645 224 V HN 0.497 nan 8.190 nan 0.000 0.447 225 E N -0.053 119.969 120.200 -0.296 0.000 2.031 225 E HA -0.228 3.709 4.350 -0.689 0.000 0.193 225 E C 2.238 178.822 176.600 -0.027 0.000 0.994 225 E CA 1.448 57.827 56.400 -0.036 0.000 0.800 225 E CB -0.303 29.450 29.700 0.088 0.000 0.752 225 E HN 0.558 nan 8.360 nan 0.000 0.447 226 A N 0.378 123.160 122.820 -0.064 0.000 1.902 226 A HA -0.147 3.760 4.320 -0.689 0.000 0.217 226 A C 2.408 179.972 177.584 -0.035 0.000 1.181 226 A CA 1.570 53.586 52.037 -0.036 0.000 0.623 226 A CB -0.669 18.309 19.000 -0.037 0.000 0.818 226 A HN 0.240 nan 8.150 nan 0.000 0.443 227 V N -0.242 119.632 119.914 -0.068 0.000 2.307 227 V HA -0.210 3.497 4.120 -0.689 0.000 0.245 227 V C 3.076 179.142 176.094 -0.045 0.000 1.045 227 V CA 1.869 64.135 62.300 -0.057 0.000 1.024 227 V CB -1.283 30.488 31.823 -0.088 0.000 0.651 227 V HN 0.616 nan 8.190 nan 0.000 0.449 228 A N 0.694 123.486 122.820 -0.046 0.000 1.883 228 A HA -0.267 3.640 4.320 -0.689 0.000 0.217 228 A C 2.038 179.628 177.584 0.011 0.000 1.186 228 A CA 2.293 54.327 52.037 -0.005 0.000 0.624 228 A CB -0.772 18.254 19.000 0.044 0.000 0.822 228 A HN 0.605 nan 8.150 nan 0.000 0.444 229 N N -0.312 118.398 118.700 0.016 0.000 2.166 229 N HA -0.151 4.176 4.740 -0.689 0.000 0.186 229 N C 1.679 177.192 175.510 0.005 0.000 1.019 229 N CA 1.609 54.669 53.050 0.016 0.000 0.856 229 N CB -0.419 38.080 38.487 0.020 0.000 0.993 229 N HN 0.684 nan 8.380 nan 0.000 0.426 230 E N 1.033 121.232 120.200 -0.003 0.000 2.106 230 E HA -0.064 3.872 4.350 -0.689 0.000 0.192 230 E C 1.583 178.177 176.600 -0.010 0.000 0.984 230 E CA 1.005 57.402 56.400 -0.005 0.000 0.806 230 E CB -0.016 29.680 29.700 -0.006 0.000 0.750 230 E HN 0.624 nan 8.360 nan 0.000 0.458 231 I N -4.723 115.837 120.570 -0.018 0.000 4.338 231 I HA 0.513 4.270 4.170 -0.689 0.000 0.329 231 I C 0.410 176.516 176.117 -0.018 0.000 1.378 231 I CA 0.072 61.358 61.300 -0.023 0.000 1.170 231 I CB 1.078 39.052 38.000 -0.043 0.000 1.206 231 I HN 0.091 nan 8.210 nan 0.000 0.432 232 G N 2.346 111.141 108.800 -0.008 0.000 3.209 232 G HA2 -0.191 3.355 3.960 -0.689 0.000 0.686 232 G HA3 -0.191 3.355 3.960 -0.689 0.000 0.686 232 G C 0.440 175.347 174.900 0.012 0.000 1.065 232 G CA -0.051 45.049 45.100 0.001 0.000 0.812 232 G HN 0.574 nan 8.290 nan 0.000 0.573 233 S N 0.730 116.448 115.700 0.030 0.000 2.400 233 S HA -0.192 3.864 4.470 -0.689 0.000 0.232 233 S C 1.774 176.415 174.600 0.068 0.000 1.025 233 S CA 2.159 60.390 58.200 0.052 0.000 0.993 233 S CB -0.190 63.057 63.200 0.078 0.000 0.808 233 S HN 1.359 nan 8.310 nan 0.000 0.478 234 D N 0.856 121.293 120.400 0.061 0.000 2.378 234 D HA -0.060 4.167 4.640 -0.689 0.000 0.227 234 D C 1.366 177.786 176.300 0.200 0.000 1.012 234 D CA 0.319 54.378 54.000 0.098 0.000 0.905 234 D CB -0.448 40.363 40.800 0.017 0.000 0.895 234 D HN 0.498 nan 8.370 nan 0.000 0.532 235 R N -0.153 120.430 120.500 0.139 0.000 2.543 235 R HA 0.284 4.211 4.340 -0.689 0.000 0.323 235 R C -0.616 175.676 176.300 -0.013 0.000 1.002 235 R CA -0.176 55.990 56.100 0.109 0.000 1.106 235 R CB 1.572 31.865 30.300 -0.012 0.000 1.280 235 R HN 0.028 nan 8.270 nan 0.000 0.549 236 V N 0.066 120.028 119.914 0.081 0.000 2.604 236 V HA 0.691 4.398 4.120 -0.689 0.000 0.305 236 V C 0.305 176.342 176.094 -0.094 0.000 1.043 236 V CA -0.881 61.416 62.300 -0.005 0.000 0.888 236 V CB 1.864 33.654 31.823 -0.055 0.000 0.995 236 V HN 0.278 nan 8.190 nan 0.000 0.429 237 G N 2.735 111.380 108.800 -0.259 0.000 2.730 237 G HA2 0.867 4.413 3.960 -0.689 0.000 0.289 237 G HA3 0.867 4.413 3.960 -0.689 0.000 0.289 237 G C -1.662 173.014 174.900 -0.374 0.000 1.341 237 G CA -0.674 43.955 45.100 -0.785 0.000 0.932 237 G HN 0.754 nan 8.290 nan 0.000 0.481 238 I N -0.607 119.802 120.570 -0.269 0.000 2.752 238 I HA 0.643 4.400 4.170 -0.689 0.000 0.295 238 I C -1.100 174.995 176.117 -0.036 0.000 1.219 238 I CA -1.085 60.139 61.300 -0.127 0.000 1.030 238 I CB 2.293 40.197 38.000 -0.160 0.000 1.259 238 I HN 0.533 nan 8.210 nan 0.000 0.423 239 R N 7.724 128.177 120.500 -0.077 0.000 2.494 239 R HA 0.756 4.683 4.340 -0.689 0.000 0.305 239 R C -1.398 174.795 176.300 -0.179 0.000 0.959 239 R CA -0.581 55.418 56.100 -0.167 0.000 0.864 239 R CB 1.553 31.642 30.300 -0.352 0.000 1.159 239 R HN 0.693 nan 8.270 nan 0.000 0.446 240 I N -0.054 120.403 120.570 -0.188 0.000 2.969 240 I HA 0.538 4.295 4.170 -0.689 0.000 0.307 240 I C -0.739 175.294 176.117 -0.140 0.000 1.149 240 I CA -0.811 60.408 61.300 -0.136 0.000 1.008 240 I CB 2.741 40.688 38.000 -0.088 0.000 1.232 240 I HN 0.614 nan 8.210 nan 0.000 0.435 241 S N 1.730 117.373 115.700 -0.095 0.000 2.235 241 S HA 0.472 4.529 4.470 -0.689 0.000 0.152 241 S C -2.347 172.228 174.600 -0.042 0.000 1.649 241 S CA -1.022 57.164 58.200 -0.024 0.000 1.277 241 S CB 0.521 63.741 63.200 0.033 0.000 1.299 241 S HN 0.605 nan 8.310 nan 0.000 0.388 242 P HA -0.115 nan 4.420 nan 0.000 0.217 242 P C 0.600 177.623 177.300 -0.462 0.000 1.151 242 P CA 1.344 64.227 63.100 -0.360 0.000 0.849 242 P CB -0.172 31.178 31.700 -0.583 0.000 0.787 243 F N -1.465 118.470 119.950 -0.025 0.000 2.765 243 F HA 0.285 4.396 4.527 -0.694 0.000 0.302 243 F C 1.471 177.198 175.800 -0.121 0.000 1.111 243 F CA -0.416 57.551 58.000 -0.056 0.000 1.359 243 F CB -0.603 38.410 39.000 0.021 0.000 1.097 243 F HN -0.186 nan 8.300 nan 0.000 0.577 244 A N -0.187 122.660 122.820 0.045 0.000 2.371 244 A HA 0.252 4.159 4.320 -0.689 0.000 0.257 244 A C 0.575 178.093 177.584 -0.111 0.000 1.089 244 A CA -0.179 51.899 52.037 0.068 0.000 0.794 244 A CB 0.124 19.240 19.000 0.193 0.000 1.029 244 A HN 0.398 nan 8.150 nan 0.000 0.488 245 H N 0.616 119.779 119.070 0.155 0.000 2.755 245 H HA 0.057 4.202 4.556 -0.686 0.000 0.273 245 H C -0.666 174.724 175.328 0.105 0.000 1.055 245 H CA -0.137 55.973 56.048 0.104 0.000 1.191 245 H CB 0.060 29.871 29.762 0.081 0.000 1.536 245 H HN 0.748 nan 8.280 nan 0.000 0.529 246 Y N 3.281 123.635 120.300 0.090 0.000 2.895 246 Y HA -0.183 3.963 4.550 -0.674 0.000 0.334 246 Y C 0.696 176.571 175.900 -0.041 0.000 1.261 246 Y CA 0.366 58.481 58.100 0.026 0.000 1.560 246 Y CB 0.010 38.470 38.460 0.000 0.000 1.253 246 Y HN 0.265 nan 8.280 nan 0.000 0.582 247 N N 3.907 122.342 118.700 -0.441 0.000 2.780 247 N HA -0.249 4.078 4.740 -0.689 0.000 0.248 247 N C -0.387 174.983 175.510 -0.232 0.000 1.102 247 N CA 1.213 54.017 53.050 -0.410 0.000 0.697 247 N CB -1.293 36.938 38.487 -0.426 0.000 1.028 247 N HN 0.927 nan 8.380 nan 0.000 0.554 248 E N -2.665 117.452 120.200 -0.137 0.000 2.440 248 E HA -0.258 3.679 4.350 -0.689 0.000 0.246 248 E C -0.096 176.480 176.600 -0.039 0.000 1.165 248 E CA 0.868 57.227 56.400 -0.069 0.000 0.726 248 E CB -1.339 28.295 29.700 -0.109 0.000 1.271 248 E HN 0.587 nan 8.360 nan 0.000 0.397 249 A N 0.809 123.623 122.820 -0.010 0.000 3.165 249 A HA 0.586 4.493 4.320 -0.689 0.000 0.331 249 A C 0.575 178.151 177.584 -0.013 0.000 1.034 249 A CA 0.156 52.183 52.037 -0.016 0.000 0.906 249 A CB 0.620 19.599 19.000 -0.035 0.000 1.054 249 A HN 0.285 nan 8.150 nan 0.000 0.484 250 G N -0.449 108.381 108.800 0.050 0.000 2.531 250 G HA2 0.547 4.093 3.960 -0.689 0.000 0.313 250 G HA3 0.547 4.093 3.960 -0.689 0.000 0.313 250 G C -1.049 173.837 174.900 -0.023 0.000 1.238 250 G CA -0.311 44.768 45.100 -0.035 0.000 0.994 250 G HN 0.364 nan 8.290 nan 0.000 0.493 251 D N -1.809 118.569 120.400 -0.037 0.000 2.857 251 D HA 0.225 4.452 4.640 -0.689 0.000 0.227 251 D C 1.310 177.627 176.300 0.028 0.000 1.192 251 D CA -0.142 53.846 54.000 -0.019 0.000 0.857 251 D CB 2.026 42.784 40.800 -0.071 0.000 1.645 251 D HN 0.370 nan 8.370 nan 0.000 0.482 252 T N 0.263 114.833 114.554 0.027 0.000 3.007 252 T HA -0.049 3.888 4.350 -0.689 0.000 0.270 252 T C 0.810 175.533 174.700 0.038 0.000 1.107 252 T CA 0.546 62.672 62.100 0.042 0.000 1.118 252 T CB 0.091 68.975 68.868 0.027 0.000 0.889 252 T HN 0.258 nan 8.240 nan 0.000 0.506 253 N N 1.237 119.945 118.700 0.013 0.000 2.726 253 N HA 0.306 4.633 4.740 -0.689 0.000 0.253 253 N C -2.629 172.865 175.510 -0.027 0.000 1.530 253 N CA -1.687 51.372 53.050 0.016 0.000 0.772 253 N CB 1.737 40.231 38.487 0.011 0.000 1.220 253 N HN 0.042 nan 8.380 nan 0.000 0.508 254 P HA -0.145 nan 4.420 nan 0.000 0.215 254 P C 1.568 178.662 177.300 -0.343 0.000 1.157 254 P CA 1.779 64.711 63.100 -0.280 0.000 0.868 254 P CB 0.150 31.680 31.700 -0.282 0.000 0.788 255 T N -2.669 111.872 114.554 -0.022 0.000 2.788 255 T HA -0.090 3.847 4.350 -0.689 0.000 0.268 255 T C 1.884 176.620 174.700 0.059 0.000 1.044 255 T CA 1.386 63.560 62.100 0.124 0.000 1.139 255 T CB -1.155 67.873 68.868 0.266 0.000 0.867 255 T HN 0.015 nan 8.240 nan 0.000 0.454 256 A N 1.397 124.241 122.820 0.041 0.000 1.897 256 A HA 0.253 4.160 4.320 -0.689 0.000 0.215 256 A C 2.317 179.935 177.584 0.056 0.000 1.181 256 A CA 1.340 53.411 52.037 0.057 0.000 0.620 256 A CB -0.864 18.161 19.000 0.042 0.000 0.821 256 A HN 0.506 nan 8.150 nan 0.000 0.443 257 L N 0.365 121.581 121.223 -0.011 0.000 2.012 257 L HA -0.059 3.868 4.340 -0.689 0.000 0.210 257 L C 2.311 179.199 176.870 0.031 0.000 1.073 257 L CA 2.555 57.392 54.840 -0.005 0.000 0.748 257 L CB -1.117 40.893 42.059 -0.082 0.000 0.891 257 L HN 0.273 nan 8.230 nan 0.000 0.431 258 G N -0.556 108.209 108.800 -0.058 0.000 2.418 258 G HA2 -0.271 3.276 3.960 -0.689 0.000 0.217 258 G HA3 -0.271 3.276 3.960 -0.689 0.000 0.217 258 G C 1.590 176.536 174.900 0.077 0.000 1.158 258 G CA 0.906 45.994 45.100 -0.019 0.000 0.771 258 G HN 0.420 nan 8.290 nan 0.000 0.545 259 L N -0.577 120.705 121.223 0.100 0.000 2.017 259 L HA -0.029 3.898 4.340 -0.689 0.000 0.208 259 L C 2.521 179.462 176.870 0.118 0.000 1.073 259 L CA 1.832 56.740 54.840 0.114 0.000 0.745 259 L CB -0.711 41.416 42.059 0.113 0.000 0.894 259 L HN 0.336 nan 8.230 nan 0.000 0.432 260 Y N -1.050 119.273 120.300 0.037 0.000 2.128 260 Y HA -0.319 3.816 4.550 -0.692 0.000 0.284 260 Y C 2.420 178.351 175.900 0.053 0.000 1.154 260 Y CA 2.129 60.254 58.100 0.041 0.000 1.149 260 Y CB -0.111 38.365 38.460 0.026 0.000 0.976 260 Y HN 0.164 nan 8.280 nan 0.000 0.505 261 M N -0.337 119.323 119.600 0.100 0.000 2.086 261 M HA -0.152 3.915 4.480 -0.689 0.000 0.261 261 M C 2.383 178.677 176.300 -0.010 0.000 1.067 261 M CA 1.899 57.213 55.300 0.023 0.000 1.116 261 M CB -1.524 31.109 32.600 0.054 0.000 1.348 261 M HN 0.384 nan 8.290 nan 0.000 0.407 262 V N -1.887 118.052 119.914 0.041 0.000 2.515 262 V HA -0.188 3.519 4.120 -0.689 0.000 0.250 262 V C 1.826 178.030 176.094 0.183 0.000 1.058 262 V CA 1.660 64.031 62.300 0.119 0.000 1.064 262 V CB -1.200 30.729 31.823 0.176 0.000 0.675 262 V HN 0.435 nan 8.190 nan 0.000 0.461 263 E N 1.175 121.403 120.200 0.047 0.000 2.072 263 E HA -0.110 3.827 4.350 -0.689 0.000 0.191 263 E C 2.428 178.997 176.600 -0.052 0.000 0.985 263 E CA 1.523 57.922 56.400 -0.002 0.000 0.801 263 E CB -0.223 29.440 29.700 -0.061 0.000 0.750 263 E HN 0.664 nan 8.360 nan 0.000 0.452 264 S N 0.977 116.577 115.700 -0.167 0.000 2.402 264 S HA -0.045 4.012 4.470 -0.689 0.000 0.229 264 S C 1.970 176.649 174.600 0.132 0.000 1.021 264 S CA 0.626 58.754 58.200 -0.121 0.000 0.974 264 S CB -0.069 62.963 63.200 -0.281 0.000 0.800 264 S HN 0.179 nan 8.310 nan 0.000 0.484 265 L N 1.718 123.044 121.223 0.172 0.000 2.275 265 L HA -0.063 3.864 4.340 -0.689 0.000 0.215 265 L C 2.107 179.210 176.870 0.389 0.000 1.119 265 L CA 0.463 55.500 54.840 0.328 0.000 0.790 265 L CB -0.625 41.574 42.059 0.233 0.000 0.919 265 L HN 0.249 nan 8.230 nan 0.000 0.443 266 N N 1.405 120.255 118.700 0.250 0.000 2.094 266 N HA -0.228 4.099 4.740 -0.689 0.000 0.191 266 N C 1.732 177.251 175.510 0.015 0.000 1.023 266 N CA 1.718 54.818 53.050 0.083 0.000 0.857 266 N CB -0.227 38.255 38.487 -0.009 0.000 1.013 266 N HN 0.516 nan 8.380 nan 0.000 0.426 267 K N -0.314 120.054 120.400 -0.053 0.000 2.360 267 K HA -0.121 3.786 4.320 -0.689 0.000 0.201 267 K C 1.002 177.431 176.600 -0.284 0.000 1.046 267 K CA 1.131 57.292 56.287 -0.210 0.000 0.945 267 K CB -0.339 31.955 32.500 -0.342 0.000 0.750 267 K HN 0.263 nan 8.250 nan 0.000 0.464 268 Y N 1.199 121.501 120.300 0.004 0.000 2.511 268 Y HA 0.035 4.176 4.550 -0.681 0.000 0.279 268 Y C 0.006 175.912 175.900 0.010 0.000 1.157 268 Y CA 0.285 58.387 58.100 0.004 0.000 1.300 268 Y CB 0.018 38.480 38.460 0.004 0.000 1.052 268 Y HN 0.194 nan 8.280 nan 0.000 0.529 269 D N 0.630 121.102 120.400 0.120 0.000 2.689 269 D HA -0.206 4.021 4.640 -0.689 0.000 0.237 269 D C -0.394 175.973 176.300 0.113 0.000 1.148 269 D CA 0.299 54.343 54.000 0.074 0.000 0.656 269 D CB -1.089 39.727 40.800 0.027 0.000 1.050 269 D HN 0.238 nan 8.370 nan 0.000 0.426 270 L N -0.714 120.608 121.223 0.166 0.000 2.473 270 L HA 0.290 4.217 4.340 -0.689 0.000 0.265 270 L C 2.198 179.158 176.870 0.150 0.000 1.243 270 L CA 0.075 54.997 54.840 0.137 0.000 0.822 270 L CB 0.003 42.133 42.059 0.118 0.000 1.101 270 L HN 0.164 nan 8.230 nan 0.000 0.507 271 A N 0.692 123.586 122.820 0.123 0.000 1.968 271 A HA 0.002 3.909 4.320 -0.689 0.000 0.217 271 A C 0.259 178.005 177.584 0.270 0.000 1.169 271 A CA 1.437 53.605 52.037 0.217 0.000 0.638 271 A CB -0.233 18.972 19.000 0.343 0.000 0.812 271 A HN 0.764 nan 8.150 nan 0.000 0.446 272 Y N -5.059 115.338 120.300 0.161 0.000 2.851 272 Y HA 0.515 4.629 4.550 -0.728 0.000 0.359 272 Y C -1.215 174.710 175.900 0.042 0.000 1.231 272 Y CA -2.021 56.159 58.100 0.134 0.000 1.106 272 Y CB 0.015 38.460 38.460 -0.026 0.000 1.409 272 Y HN 0.188 nan 8.280 nan 0.000 0.454 273 C N 2.667 122.126 119.300 0.264 0.000 2.364 273 C HA 0.624 4.671 4.460 -0.689 0.000 0.324 273 C C -1.390 173.543 174.990 -0.094 0.000 1.234 273 C CA -0.184 58.775 59.018 -0.099 0.000 1.417 273 C CB -0.108 27.192 27.740 -0.733 0.000 2.101 273 C HN 0.948 nan 8.230 nan 0.000 0.466 274 H N 4.444 123.440 119.070 -0.123 0.000 2.581 274 H HA 0.681 4.846 4.556 -0.651 0.000 0.308 274 H C -0.988 174.148 175.328 -0.320 0.000 1.040 274 H CA -0.131 55.755 56.048 -0.270 0.000 1.231 274 H CB 1.169 30.861 29.762 -0.117 0.000 1.396 274 H HN 0.537 nan 8.280 nan 0.000 0.467 275 V N 6.132 125.922 119.914 -0.207 0.000 2.555 275 V HA 0.245 3.952 4.120 -0.689 0.000 0.302 275 V C -0.094 175.957 176.094 -0.072 0.000 1.038 275 V CA -0.964 61.222 62.300 -0.189 0.000 0.887 275 V CB 2.075 33.771 31.823 -0.211 0.000 0.991 275 V HN 0.509 nan 8.190 nan 0.000 0.434 276 V N 4.036 123.929 119.914 -0.035 0.000 2.461 276 V HA 0.264 3.970 4.120 -0.689 0.000 0.275 276 V C 0.558 176.739 176.094 0.145 0.000 1.047 276 V CA -0.637 61.690 62.300 0.044 0.000 0.955 276 V CB 1.049 32.909 31.823 0.062 0.000 0.988 276 V HN 0.828 nan 8.190 nan 0.000 0.471 277 E N 6.221 126.508 120.200 0.145 0.000 2.436 277 E HA 0.103 4.040 4.350 -0.689 0.000 0.262 277 E C -2.135 174.520 176.600 0.093 0.000 1.063 277 E CA -1.033 55.442 56.400 0.125 0.000 0.944 277 E CB 0.286 30.038 29.700 0.087 0.000 0.950 277 E HN 0.483 nan 8.360 nan 0.000 0.444 278 P HA 0.160 nan 4.420 nan 0.000 0.279 278 P C -0.076 177.211 177.300 -0.022 0.000 1.239 278 P CA -0.045 63.018 63.100 -0.062 0.000 0.789 278 P CB 0.546 31.952 31.700 -0.489 0.000 0.933 291 E N 1.467 121.589 120.200 -0.129 0.000 2.199 291 E HA 0.779 4.716 4.350 -0.689 0.000 0.269 291 E C -0.652 175.719 176.600 -0.381 0.000 0.899 291 E CA -0.911 55.285 56.400 -0.339 0.000 0.772 291 E CB 2.356 31.663 29.700 -0.655 0.000 1.155 291 E HN 0.398 nan 8.360 nan 0.000 0.408 292 S N 2.059 117.557 115.700 -0.338 0.000 2.570 292 S HA 0.351 4.407 4.470 -0.689 0.000 0.270 292 S C -0.311 174.291 174.600 0.002 0.000 1.149 292 S CA -0.604 57.504 58.200 -0.154 0.000 0.837 292 S CB 0.856 64.030 63.200 -0.043 0.000 1.124 292 S HN 0.546 nan 8.310 nan 0.000 0.465 293 L N 2.960 124.234 121.223 0.085 0.000 2.640 293 L HA 0.199 4.126 4.340 -0.689 0.000 0.230 293 L C 1.772 178.723 176.870 0.135 0.000 1.123 293 L CA 0.133 55.111 54.840 0.230 0.000 0.900 293 L CB -0.132 42.131 42.059 0.340 0.000 1.146 293 L HN 0.525 nan 8.230 nan 0.000 0.484 294 V N 1.220 121.175 119.914 0.068 0.000 2.282 294 V HA -0.188 3.519 4.120 -0.689 0.000 0.249 294 V C -0.142 175.943 176.094 -0.014 0.000 1.057 294 V CA 2.135 64.441 62.300 0.010 0.000 1.032 294 V CB -1.392 30.439 31.823 0.013 0.000 0.645 294 V HN 0.353 nan 8.190 nan 0.000 0.447 295 P HA -0.109 nan 4.420 nan 0.000 0.218 295 P C 1.917 179.229 177.300 0.019 0.000 1.149 295 P CA 1.454 64.574 63.100 0.033 0.000 0.817 295 P CB -0.072 31.672 31.700 0.073 0.000 0.785 296 M N -1.719 117.909 119.600 0.046 0.000 2.132 296 M HA -0.117 3.950 4.480 -0.689 0.000 0.263 296 M C 2.381 178.565 176.300 -0.193 0.000 1.065 296 M CA 1.439 56.771 55.300 0.053 0.000 1.122 296 M CB -0.439 32.306 32.600 0.243 0.000 1.365 296 M HN -0.201 nan 8.290 nan 0.000 0.411 297 R N 1.281 121.448 120.500 -0.556 0.000 2.081 297 R HA -0.115 3.812 4.340 -0.689 0.000 0.235 297 R C 1.765 177.846 176.300 -0.365 0.000 1.131 297 R CA 1.660 57.166 56.100 -0.989 0.000 0.960 297 R CB -0.288 29.503 30.300 -0.848 0.000 0.856 297 R HN 0.393 nan 8.270 nan 0.000 0.436 298 K N -0.442 119.843 120.400 -0.193 0.000 2.097 298 K HA -0.044 3.863 4.320 -0.689 0.000 0.205 298 K C 1.986 178.557 176.600 -0.049 0.000 1.050 298 K CA 1.361 57.592 56.287 -0.093 0.000 0.938 298 K CB -0.064 32.405 32.500 -0.052 0.000 0.718 298 K HN 0.155 nan 8.250 nan 0.000 0.442 299 A N 0.413 123.222 122.820 -0.019 0.000 2.016 299 A HA -0.085 3.822 4.320 -0.689 0.000 0.217 299 A C 0.627 178.259 177.584 0.080 0.000 1.162 299 A CA 0.328 52.383 52.037 0.031 0.000 0.662 299 A CB -0.262 18.772 19.000 0.056 0.000 0.812 299 A HN 0.325 nan 8.150 nan 0.000 0.450 300 Y N 0.910 121.180 120.300 -0.050 0.000 2.336 300 Y HA 0.246 4.389 4.550 -0.678 0.000 0.335 300 Y C 0.810 176.713 175.900 0.005 0.000 1.046 300 Y CA -0.816 57.293 58.100 0.014 0.000 1.198 300 Y CB 0.827 39.353 38.460 0.111 0.000 1.182 300 Y HN -0.010 nan 8.280 nan 0.000 0.502 301 K N 3.993 124.099 120.400 -0.490 0.000 2.418 301 K HA 0.160 4.067 4.320 -0.689 0.000 0.195 301 K C 0.769 177.113 176.600 -0.426 0.000 1.035 301 K CA 0.513 56.583 56.287 -0.362 0.000 1.003 301 K CB 0.064 32.413 32.500 -0.252 0.000 0.793 301 K HN 0.835 nan 8.250 nan 0.000 0.494 302 G N 0.290 108.564 108.800 -0.877 0.000 2.736 302 G HA2 0.188 3.735 3.960 -0.689 0.000 0.229 302 G HA3 0.188 3.735 3.960 -0.689 0.000 0.229 302 G C -0.696 174.278 174.900 0.123 0.000 1.380 302 G CA -0.402 44.486 45.100 -0.353 0.000 1.040 302 G HN -0.019 nan 8.290 nan 0.000 0.568 303 T N 0.662 115.406 114.554 0.316 0.000 2.814 303 T HA 0.318 4.255 4.350 -0.689 0.000 0.297 303 T C -1.190 173.801 174.700 0.486 0.000 0.956 303 T CA 0.438 62.736 62.100 0.331 0.000 1.123 303 T CB 0.416 69.425 68.868 0.236 0.000 0.902 303 T HN 0.212 nan 8.240 nan 0.000 0.528 304 F N 4.510 124.564 119.950 0.174 0.000 2.426 304 F HA 0.566 4.694 4.527 -0.665 0.000 0.348 304 F C -0.531 175.241 175.800 -0.046 0.000 1.124 304 F CA -1.425 56.636 58.000 0.102 0.000 1.008 304 F CB 0.610 39.687 39.000 0.128 0.000 1.139 304 F HN 0.405 nan 8.300 nan 0.000 0.452 305 I N 7.145 127.446 120.570 -0.448 0.000 2.378 305 I HA 0.456 4.213 4.170 -0.689 0.000 0.291 305 I C -0.598 175.211 176.117 -0.512 0.000 0.992 305 I CA -1.143 59.848 61.300 -0.515 0.000 1.154 305 I CB 1.542 39.026 38.000 -0.858 0.000 1.315 305 I HN 0.344 nan 8.210 nan 0.000 0.448 306 V N 2.840 122.541 119.914 -0.355 0.000 2.881 306 V HA 1.035 4.742 4.120 -0.689 0.000 0.316 306 V C -0.144 175.836 176.094 -0.189 0.000 1.070 306 V CA -0.486 61.691 62.300 -0.205 0.000 0.976 306 V CB 1.609 33.387 31.823 -0.076 0.000 1.038 306 V HN 0.910 nan 8.190 nan 0.000 0.446 307 A N 0.811 123.652 122.820 0.035 0.000 2.612 307 A HA 0.962 4.868 4.320 -0.689 0.000 0.293 307 A C -0.035 177.668 177.584 0.198 0.000 1.075 307 A CA -0.290 51.794 52.037 0.077 0.000 0.680 307 A CB 1.312 20.405 19.000 0.155 0.000 1.279 307 A HN 2.788 nan 8.150 nan 0.000 0.411 308 G N -0.369 108.543 108.800 0.188 0.000 2.730 308 G HA2 0.551 4.098 3.960 -0.689 0.000 0.644 308 G HA3 0.551 4.098 3.960 -0.689 0.000 0.644 308 G C 1.160 176.079 174.900 0.032 0.000 1.168 308 G CA 0.878 46.041 45.100 0.104 0.000 1.240 308 G HN 2.863 nan 8.290 nan 0.000 0.551 309 G N -0.233 108.586 108.800 0.032 0.000 2.143 309 G HA2 -0.216 3.331 3.960 -0.689 0.000 0.248 309 G HA3 -0.216 3.331 3.960 -0.689 0.000 0.248 309 G C 0.482 175.346 174.900 -0.060 0.000 0.991 309 G CA 0.850 45.940 45.100 -0.018 0.000 0.689 309 G HN 1.503 nan 8.290 nan 0.000 0.522 310 Y N 1.604 121.898 120.300 -0.010 0.000 2.304 310 Y HA 0.479 4.614 4.550 -0.692 0.000 0.327 310 Y C 1.016 177.085 175.900 0.281 0.000 1.209 310 Y CA 0.259 58.375 58.100 0.027 0.000 1.299 310 Y CB 0.971 39.309 38.460 -0.203 0.000 1.249 310 Y HN 0.440 nan 8.280 nan 0.000 0.519 311 D N -0.183 120.461 120.400 0.406 0.000 2.758 311 D HA 0.284 4.511 4.640 -0.689 0.000 0.262 311 D C 0.878 177.214 176.300 0.060 0.000 1.113 311 D CA -0.836 53.361 54.000 0.329 0.000 1.114 311 D CB 0.416 41.308 40.800 0.154 0.000 1.363 311 D HN 0.355 nan 8.370 nan 0.000 0.617 312 R N -0.224 120.065 120.500 -0.352 0.000 2.070 312 R HA -0.165 3.762 4.340 -0.689 0.000 0.233 312 R C 1.947 178.051 176.300 -0.327 0.000 1.137 312 R CA 1.899 57.500 56.100 -0.832 0.000 0.945 312 R CB -0.229 29.633 30.300 -0.731 0.000 0.845 312 R HN 0.672 nan 8.270 nan 0.000 0.430 313 E N 0.087 120.196 120.200 -0.153 0.000 2.058 313 E HA -0.218 3.719 4.350 -0.689 0.000 0.194 313 E C 1.259 177.856 176.600 -0.006 0.000 0.997 313 E CA 1.904 58.263 56.400 -0.069 0.000 0.801 313 E CB -0.024 29.652 29.700 -0.040 0.000 0.746 313 E HN 0.376 nan 8.360 nan 0.000 0.450 314 D N -0.285 120.144 120.400 0.048 0.000 2.144 314 D HA -0.095 4.131 4.640 -0.689 0.000 0.200 314 D C 1.857 178.328 176.300 0.286 0.000 0.978 314 D CA 1.213 55.291 54.000 0.130 0.000 0.833 314 D CB -0.638 40.194 40.800 0.052 0.000 0.961 314 D HN 0.385 nan 8.370 nan 0.000 0.470 315 G N 1.278 110.240 108.800 0.271 0.000 2.421 315 G HA2 -0.278 3.269 3.960 -0.689 0.000 0.216 315 G HA3 -0.278 3.269 3.960 -0.689 0.000 0.216 315 G C 1.646 176.578 174.900 0.054 0.000 1.171 315 G CA 0.535 45.734 45.100 0.164 0.000 0.775 315 G HN 0.172 nan 8.290 nan 0.000 0.543 316 N N 0.340 119.040 118.700 -0.000 0.000 2.120 316 N HA -0.089 4.238 4.740 -0.689 0.000 0.188 316 N C 2.167 177.688 175.510 0.019 0.000 1.024 316 N CA 0.853 53.896 53.050 -0.012 0.000 0.852 316 N CB -0.371 38.089 38.487 -0.046 0.000 1.003 316 N HN 0.347 nan 8.380 nan 0.000 0.424 317 R N 0.905 121.427 120.500 0.037 0.000 2.152 317 R HA 0.008 3.935 4.340 -0.689 0.000 0.232 317 R C 1.862 178.204 176.300 0.069 0.000 1.117 317 R CA 1.116 57.243 56.100 0.045 0.000 0.981 317 R CB -0.048 30.277 30.300 0.042 0.000 0.870 317 R HN 0.160 nan 8.270 nan 0.000 0.451 318 A N 0.891 123.777 122.820 0.110 0.000 1.929 318 A HA -0.067 3.840 4.320 -0.689 0.000 0.216 318 A C 2.123 179.744 177.584 0.062 0.000 1.176 318 A CA 0.852 52.961 52.037 0.120 0.000 0.628 318 A CB -0.314 18.782 19.000 0.160 0.000 0.816 318 A HN 0.305 nan 8.150 nan 0.000 0.444 319 L N -0.347 120.898 121.223 0.037 0.000 2.072 319 L HA -0.120 3.807 4.340 -0.689 0.000 0.205 319 L C 2.344 179.229 176.870 0.025 0.000 1.079 319 L CA 0.544 55.400 54.840 0.026 0.000 0.752 319 L CB -0.463 41.607 42.059 0.018 0.000 0.906 319 L HN 0.264 nan 8.230 nan 0.000 0.436 320 I N 0.362 120.946 120.570 0.023 0.000 2.208 320 I HA -0.263 3.494 4.170 -0.689 0.000 0.245 320 I C 2.169 178.297 176.117 0.019 0.000 1.097 320 I CA 1.665 62.976 61.300 0.018 0.000 1.363 320 I CB -0.896 37.112 38.000 0.014 0.000 1.051 320 I HN 0.380 nan 8.210 nan 0.000 0.413 321 E N -0.020 120.196 120.200 0.026 0.000 2.502 321 E HA -0.132 3.805 4.350 -0.689 0.000 0.194 321 E C 0.106 176.720 176.600 0.022 0.000 1.062 321 E CA 0.159 56.574 56.400 0.025 0.000 0.867 321 E CB -0.040 29.679 29.700 0.032 0.000 0.888 321 E HN 0.306 nan 8.360 nan 0.000 0.510 322 D N 0.415 120.830 120.400 0.025 0.000 2.837 322 D HA -0.212 4.015 4.640 -0.689 0.000 0.230 322 D C 0.499 176.811 176.300 0.020 0.000 1.152 322 D CA 0.607 54.619 54.000 0.020 0.000 0.736 322 D CB -0.799 40.005 40.800 0.007 0.000 1.084 322 D HN 0.162 nan 8.370 nan 0.000 0.429 323 R N -0.618 119.909 120.500 0.045 0.000 2.275 323 R HA 0.487 4.414 4.340 -0.689 0.000 0.199 323 R C 0.852 177.230 176.300 0.130 0.000 0.989 323 R CA 1.118 57.257 56.100 0.064 0.000 1.016 323 R CB 0.553 30.917 30.300 0.106 0.000 0.918 323 R HN 0.261 nan 8.270 nan 0.000 0.473 324 A N -0.741 122.157 122.820 0.130 0.000 2.564 324 A HA 0.318 4.225 4.320 -0.689 0.000 0.291 324 A C -1.060 176.592 177.584 0.114 0.000 1.102 324 A CA -0.853 51.313 52.037 0.217 0.000 0.660 324 A CB 1.008 20.099 19.000 0.152 0.000 1.283 324 A HN -0.012 nan 8.150 nan 0.000 0.430 325 D N -0.672 119.795 120.400 0.112 0.000 2.470 325 D HA 0.279 4.505 4.640 -0.689 0.000 0.238 325 D C -0.010 176.285 176.300 -0.008 0.000 1.054 325 D CA 0.882 54.914 54.000 0.054 0.000 0.896 325 D CB 0.595 41.442 40.800 0.078 0.000 1.118 325 D HN 0.371 nan 8.370 nan 0.000 0.497 326 L N 0.762 121.945 121.223 -0.067 0.000 2.371 326 L HA 0.505 4.431 4.340 -0.689 0.000 0.262 326 L C -0.987 175.752 176.870 -0.219 0.000 1.006 326 L CA -0.947 53.809 54.840 -0.140 0.000 0.818 326 L CB 3.303 45.220 42.059 -0.236 0.000 1.354 326 L HN -0.361 nan 8.230 nan 0.000 0.415 327 V N 1.366 121.162 119.914 -0.196 0.000 2.483 327 V HA 0.650 4.357 4.120 -0.689 0.000 0.297 327 V C -0.037 175.886 176.094 -0.284 0.000 1.027 327 V CA -0.596 61.490 62.300 -0.356 0.000 0.855 327 V CB 1.609 33.213 31.823 -0.365 0.000 0.995 327 V HN 0.822 nan 8.190 nan 0.000 0.424 328 A N 4.625 127.206 122.820 -0.399 0.000 2.301 328 A HA 0.846 4.752 4.320 -0.689 0.000 0.312 328 A C -1.268 176.141 177.584 -0.290 0.000 1.182 328 A CA -0.287 51.625 52.037 -0.209 0.000 0.826 328 A CB 0.491 19.366 19.000 -0.208 0.000 1.134 328 A HN 0.739 nan 8.150 nan 0.000 0.501 329 Y N 0.887 121.274 120.300 0.145 0.000 2.393 329 Y HA 0.526 4.665 4.550 -0.685 0.000 0.341 329 Y C 1.196 177.189 175.900 0.156 0.000 0.988 329 Y CA 0.337 58.539 58.100 0.171 0.000 1.078 329 Y CB 2.531 41.091 38.460 0.168 0.000 1.203 329 Y HN 0.777 nan 8.280 nan 0.000 0.453 330 G N 1.848 110.743 108.800 0.159 0.000 2.598 330 G HA2 0.028 3.575 3.960 -0.689 0.000 0.225 330 G HA3 0.028 3.575 3.960 -0.689 0.000 0.225 330 G C 1.229 176.072 174.900 -0.095 0.000 1.631 330 G CA -0.219 44.886 45.100 0.008 0.000 0.821 330 G HN 0.585 nan 8.290 nan 0.000 0.610 331 R N 0.002 120.353 120.500 -0.248 0.000 2.117 331 R HA 0.017 3.944 4.340 -0.689 0.000 0.243 331 R C 2.604 178.773 176.300 -0.219 0.000 1.143 331 R CA 1.129 56.911 56.100 -0.529 0.000 0.968 331 R CB -0.492 29.224 30.300 -0.973 0.000 0.863 331 R HN 0.278 nan 8.270 nan 0.000 0.444 332 L N -1.040 120.202 121.223 0.031 0.000 2.156 332 L HA -0.123 3.804 4.340 -0.689 0.000 0.208 332 L C 1.956 178.751 176.870 -0.126 0.000 1.095 332 L CA 0.687 55.550 54.840 0.038 0.000 0.770 332 L CB -0.211 41.861 42.059 0.023 0.000 0.914 332 L HN 0.115 nan 8.230 nan 0.000 0.439 333 F N 0.116 119.969 119.950 -0.162 0.000 2.367 333 F HA -0.068 4.050 4.527 -0.681 0.000 0.298 333 F C 2.197 177.829 175.800 -0.281 0.000 1.094 333 F CA 0.775 58.639 58.000 -0.227 0.000 1.409 333 F CB -0.159 38.755 39.000 -0.143 0.000 1.064 333 F HN -0.078 nan 8.300 nan 0.000 0.528 334 I N -0.610 119.909 120.570 -0.084 0.000 2.179 334 I HA -0.316 3.441 4.170 -0.689 0.000 0.242 334 I C 2.342 178.164 176.117 -0.492 0.000 1.088 334 I CA 1.847 63.030 61.300 -0.195 0.000 1.357 334 I CB -0.458 37.373 38.000 -0.283 0.000 1.051 334 I HN 0.123 nan 8.210 nan 0.000 0.409 335 S N -0.742 114.577 115.700 -0.635 0.000 2.558 335 S HA 0.118 4.174 4.470 -0.689 0.000 0.217 335 S C 0.583 174.850 174.600 -0.556 0.000 0.975 335 S CA -0.199 57.303 58.200 -1.163 0.000 0.912 335 S CB -0.165 62.621 63.200 -0.690 0.000 0.776 335 S HN 0.339 nan 8.310 nan 0.000 0.526 336 N N 2.217 120.683 118.700 -0.390 0.000 2.682 336 N HA 0.274 4.601 4.740 -0.689 0.000 0.252 336 N C -2.696 172.586 175.510 -0.381 0.000 1.081 336 N CA -1.275 51.548 53.050 -0.378 0.000 0.844 336 N CB 2.063 40.286 38.487 -0.441 0.000 1.167 336 N HN 0.073 nan 8.380 nan 0.000 0.523 337 P HA -0.138 nan 4.420 nan 0.000 0.216 337 P C 0.299 177.403 177.300 -0.327 0.000 1.150 337 P CA 1.465 64.281 63.100 -0.472 0.000 0.837 337 P CB 0.159 31.219 31.700 -1.066 0.000 0.786 338 D N -1.244 118.899 120.400 -0.428 0.000 2.722 338 D HA 0.029 4.255 4.640 -0.689 0.000 0.239 338 D C 1.461 177.516 176.300 -0.409 0.000 1.249 338 D CA -0.364 53.492 54.000 -0.241 0.000 0.830 338 D CB -1.100 39.681 40.800 -0.031 0.000 1.025 338 D HN 0.092 nan 8.370 nan 0.000 0.486 339 L N 0.020 120.824 121.223 -0.699 0.000 2.013 339 L HA -0.143 3.784 4.340 -0.689 0.000 0.212 339 L C -0.601 175.692 176.870 -0.961 0.000 1.073 339 L CA 1.991 56.191 54.840 -1.067 0.000 0.753 339 L CB -1.017 40.031 42.059 -1.686 0.000 0.890 339 L HN 0.105 nan 8.230 nan 0.000 0.432 340 P HA -0.222 nan 4.420 nan 0.000 0.215 340 P C 1.317 178.405 177.300 -0.352 0.000 1.157 340 P CA 1.432 64.208 63.100 -0.540 0.000 0.874 340 P CB 0.026 31.353 31.700 -0.622 0.000 0.790 341 K N 0.153 120.384 120.400 -0.281 0.000 2.026 341 K HA -0.115 3.792 4.320 -0.689 0.000 0.208 341 K C 2.119 178.632 176.600 -0.144 0.000 1.048 341 K CA 1.564 57.755 56.287 -0.160 0.000 0.929 341 K CB -0.581 31.863 32.500 -0.093 0.000 0.713 341 K HN -0.077 nan 8.250 nan 0.000 0.439 342 R N -0.870 119.496 120.500 -0.224 0.000 2.081 342 R HA -0.099 3.828 4.340 -0.689 0.000 0.235 342 R C 2.249 178.522 176.300 -0.045 0.000 1.131 342 R CA 1.472 57.471 56.100 -0.169 0.000 0.960 342 R CB -0.458 29.680 30.300 -0.269 0.000 0.856 342 R HN 0.159 nan 8.270 nan 0.000 0.436 343 F N 1.366 121.182 119.950 -0.224 0.000 2.134 343 F HA -0.175 3.937 4.527 -0.692 0.000 0.299 343 F C 2.451 178.167 175.800 -0.140 0.000 1.097 343 F CA 1.154 59.033 58.000 -0.202 0.000 1.264 343 F CB -0.915 37.923 39.000 -0.270 0.000 1.001 343 F HN 0.151 nan 8.300 nan 0.000 0.479 344 E N 0.404 120.636 120.200 0.055 0.000 2.085 344 E HA -0.208 3.729 4.350 -0.689 0.000 0.194 344 E C 1.953 178.556 176.600 0.004 0.000 0.994 344 E CA 1.245 57.650 56.400 0.008 0.000 0.801 344 E CB -0.246 29.439 29.700 -0.026 0.000 0.743 344 E HN 0.390 nan 8.360 nan 0.000 0.453 345 L N 0.512 121.734 121.223 -0.002 0.000 2.591 345 L HA 0.070 3.996 4.340 -0.689 0.000 0.228 345 L C 0.703 177.576 176.870 0.004 0.000 1.133 345 L CA 0.091 54.929 54.840 -0.003 0.000 0.880 345 L CB -0.388 41.664 42.059 -0.011 0.000 1.033 345 L HN 0.232 nan 8.230 nan 0.000 0.450 346 N N 0.608 119.320 118.700 0.020 0.000 2.740 346 N HA -0.190 4.136 4.740 -0.689 0.000 0.248 346 N C -0.104 175.418 175.510 0.019 0.000 1.062 346 N CA 0.674 53.738 53.050 0.024 0.000 0.704 346 N CB -0.639 37.849 38.487 0.002 0.000 0.968 346 N HN 0.430 nan 8.380 nan 0.000 0.547 347 A N -0.043 122.786 122.820 0.016 0.000 2.287 347 A HA 0.694 4.601 4.320 -0.689 0.000 0.273 347 A C -1.817 175.765 177.584 -0.003 0.000 1.091 347 A CA -0.899 51.136 52.037 -0.003 0.000 0.817 347 A CB 0.232 19.217 19.000 -0.024 0.000 1.069 347 A HN 0.336 nan 8.150 nan 0.000 0.492 348 P HA 0.384 nan 4.420 nan 0.000 0.270 348 P C -1.084 176.193 177.300 -0.038 0.000 1.223 348 P CA 0.065 63.157 63.100 -0.014 0.000 0.785 348 P CB 0.359 32.051 31.700 -0.014 0.000 0.923 349 L N 1.971 123.170 121.223 -0.040 0.000 2.365 349 L HA 0.397 4.324 4.340 -0.689 0.000 0.273 349 L C 0.279 177.109 176.870 -0.067 0.000 1.000 349 L CA -1.062 53.732 54.840 -0.077 0.000 0.819 349 L CB 1.384 43.403 42.059 -0.068 0.000 1.284 349 L HN 0.284 nan 8.230 nan 0.000 0.418 350 N N 2.444 121.097 118.700 -0.079 0.000 2.492 350 N HA 0.114 4.440 4.740 -0.689 0.000 0.260 350 N C -0.307 175.168 175.510 -0.058 0.000 1.215 350 N CA -0.227 52.801 53.050 -0.037 0.000 0.923 350 N CB 0.759 39.245 38.487 -0.001 0.000 1.092 350 N HN 0.356 nan 8.380 nan 0.000 0.448 351 K N 1.492 121.863 120.400 -0.048 0.000 2.168 351 K HA 0.173 4.080 4.320 -0.689 0.000 0.258 351 K C -0.128 176.438 176.600 -0.056 0.000 1.010 351 K CA -0.231 55.964 56.287 -0.153 0.000 0.929 351 K CB 0.264 32.675 32.500 -0.148 0.000 0.998 351 K HN 0.503 nan 8.250 nan 0.000 0.479 352 Y N -1.253 119.087 120.300 0.066 0.000 2.420 352 Y HA 0.438 4.582 4.550 -0.677 0.000 0.334 352 Y C -0.052 175.949 175.900 0.168 0.000 1.094 352 Y CA -1.682 56.498 58.100 0.134 0.000 1.126 352 Y CB 0.688 39.250 38.460 0.170 0.000 1.217 352 Y HN 0.411 nan 8.280 nan 0.000 0.462 353 N N 2.837 121.801 118.700 0.441 0.000 2.546 353 N HA 0.160 4.486 4.740 -0.689 0.000 0.238 353 N C 0.802 176.137 175.510 -0.292 0.000 0.984 353 N CA -0.841 52.282 53.050 0.122 0.000 0.935 353 N CB 0.658 39.228 38.487 0.139 0.000 1.122 353 N HN 0.899 nan 8.380 nan 0.000 0.510 354 R N 1.819 121.891 120.500 -0.714 0.000 2.193 354 R HA -0.073 3.853 4.340 -0.689 0.000 0.229 354 R C -0.150 175.669 176.300 -0.801 0.000 1.110 354 R CA 1.184 56.261 56.100 -1.704 0.000 0.988 354 R CB -0.086 29.704 30.300 -0.850 0.000 0.871 354 R HN 0.264 nan 8.270 nan 0.000 0.458 355 D N 1.043 121.240 120.400 -0.339 0.000 2.351 355 D HA -0.080 4.147 4.640 -0.689 0.000 0.216 355 D C 0.879 177.149 176.300 -0.051 0.000 0.968 355 D CA 1.711 55.636 54.000 -0.125 0.000 0.899 355 D CB 0.226 40.990 40.800 -0.059 0.000 0.907 355 D HN 0.567 nan 8.370 nan 0.000 0.514 356 T N -3.264 111.260 114.554 -0.051 0.000 3.200 356 T HA 0.141 4.078 4.350 -0.689 0.000 0.284 356 T C 1.231 176.042 174.700 0.185 0.000 1.009 356 T CA -0.461 61.685 62.100 0.076 0.000 0.907 356 T CB -0.301 68.618 68.868 0.085 0.000 1.120 356 T HN -0.189 nan 8.240 nan 0.000 0.534 357 F N 1.878 121.759 119.950 -0.116 0.000 2.102 357 F HA 0.126 4.250 4.527 -0.672 0.000 0.298 357 F C 1.157 176.707 175.800 -0.416 0.000 1.105 357 F CA 0.348 58.115 58.000 -0.388 0.000 1.239 357 F CB -0.653 37.848 39.000 -0.832 0.000 0.991 357 F HN 0.321 nan 8.300 nan 0.000 0.474 358 Y N -0.433 120.033 120.300 0.276 0.000 2.636 358 Y HA 0.211 4.339 4.550 -0.704 0.000 0.260 358 Y C 1.121 177.092 175.900 0.118 0.000 1.177 358 Y CA -0.952 57.248 58.100 0.166 0.000 1.209 358 Y CB -1.174 37.390 38.460 0.174 0.000 1.166 358 Y HN -0.160 nan 8.280 nan 0.000 0.531 359 T N -2.279 112.392 114.554 0.195 0.000 2.788 359 T HA 0.218 4.155 4.350 -0.689 0.000 0.280 359 T C 1.153 175.904 174.700 0.085 0.000 0.984 359 T CA -0.085 62.093 62.100 0.130 0.000 0.972 359 T CB 1.448 70.369 68.868 0.088 0.000 1.039 359 T HN 0.218 nan 8.240 nan 0.000 0.530 360 S N -1.915 113.827 115.700 0.070 0.000 2.568 360 S HA 0.208 4.264 4.470 -0.689 0.000 0.232 360 S C -0.143 174.481 174.600 0.040 0.000 0.975 360 S CA -0.653 57.595 58.200 0.080 0.000 0.949 360 S CB -0.551 62.737 63.200 0.148 0.000 0.829 360 S HN 0.785 nan 8.310 nan 0.000 0.479 361 D N 2.732 123.120 120.400 -0.020 0.000 2.389 361 D HA 0.273 4.500 4.640 -0.689 0.000 0.247 361 D C -1.687 174.512 176.300 -0.169 0.000 1.128 361 D CA -1.802 52.169 54.000 -0.049 0.000 0.884 361 D CB 1.200 41.986 40.800 -0.024 0.000 1.194 361 D HN 0.001 nan 8.370 nan 0.000 0.441 362 P HA 0.004 nan 4.420 nan 0.000 0.226 362 P C 0.443 177.681 177.300 -0.104 0.000 1.153 362 P CA 0.993 63.782 63.100 -0.519 0.000 0.777 362 P CB 0.346 31.859 31.700 -0.312 0.000 0.794 363 I N -3.325 117.249 120.570 0.007 0.000 4.046 363 I HA 0.034 3.790 4.170 -0.689 0.000 0.285 363 I C 0.080 176.247 176.117 0.082 0.000 1.183 363 I CA 0.089 61.447 61.300 0.098 0.000 1.337 363 I CB 0.339 38.373 38.000 0.057 0.000 1.478 363 I HN -0.454 nan 8.210 nan 0.000 0.452 364 V N 3.109 123.039 119.914 0.026 0.000 2.493 364 V HA 0.163 3.870 4.120 -0.689 0.000 0.292 364 V C 1.294 177.394 176.094 0.011 0.000 1.016 364 V CA 1.281 63.576 62.300 -0.008 0.000 1.097 364 V CB -0.192 31.621 31.823 -0.018 0.000 0.947 364 V HN 0.763 nan 8.190 nan 0.000 0.479 365 G N 3.788 112.537 108.800 -0.085 0.000 2.155 365 G HA2 -0.355 3.192 3.960 -0.689 0.000 0.257 365 G HA3 -0.355 3.192 3.960 -0.689 0.000 0.257 365 G C 0.280 175.319 174.900 0.231 0.000 0.983 365 G CA 0.959 46.029 45.100 -0.050 0.000 0.676 365 G HN 0.894 nan 8.290 nan 0.000 0.528 366 Y N 0.025 120.348 120.300 0.038 0.000 2.921 366 Y HA 0.248 4.380 4.550 -0.696 0.000 0.246 366 Y C 2.467 178.517 175.900 0.250 0.000 1.030 366 Y CA 2.056 60.228 58.100 0.120 0.000 1.338 366 Y CB 0.231 38.687 38.460 -0.006 0.000 1.493 366 Y HN 0.445 nan 8.280 nan 0.000 0.452 367 T N -2.265 112.361 114.554 0.120 0.000 3.084 367 T HA 0.148 4.085 4.350 -0.689 0.000 0.270 367 T C 0.252 174.984 174.700 0.054 0.000 1.008 367 T CA 0.368 62.495 62.100 0.044 0.000 0.900 367 T CB -0.129 68.783 68.868 0.074 0.000 1.084 367 T HN 0.371 nan 8.240 nan 0.000 0.538 368 D N -0.065 120.336 120.400 0.002 0.000 2.388 368 D HA 0.071 4.298 4.640 -0.689 0.000 0.221 368 D C -0.518 175.721 176.300 -0.102 0.000 1.133 368 D CA -0.651 53.320 54.000 -0.050 0.000 0.831 368 D CB -0.654 40.096 40.800 -0.083 0.000 0.962 368 D HN 0.366 nan 8.370 nan 0.000 0.502 369 Y N 2.050 122.342 120.300 -0.015 0.000 2.336 369 Y HA 0.304 4.442 4.550 -0.687 0.000 0.335 369 Y C -1.735 174.110 175.900 -0.091 0.000 1.046 369 Y CA -2.362 55.709 58.100 -0.047 0.000 1.198 369 Y CB 0.845 39.262 38.460 -0.071 0.000 1.182 369 Y HN -0.054 nan 8.280 nan 0.000 0.502 370 P HA 0.063 nan 4.420 nan 0.000 0.271 370 P C -0.806 176.502 177.300 0.013 0.000 1.218 370 P CA 0.057 63.212 63.100 0.092 0.000 0.780 370 P CB 0.796 32.549 31.700 0.090 0.000 0.901 371 F N 0.635 120.585 119.950 -0.001 0.000 2.368 371 F HA 0.233 4.348 4.527 -0.686 0.000 0.315 371 F C 1.373 177.154 175.800 -0.031 0.000 1.145 371 F CA -0.641 57.342 58.000 -0.028 0.000 1.095 371 F CB 0.137 39.119 39.000 -0.031 0.000 1.286 371 F HN 0.113 nan 8.300 nan 0.000 0.530 372 L N 3.181 124.498 121.223 0.157 0.000 2.660 372 L HA -0.044 3.883 4.340 -0.689 0.000 0.272 372 L C 0.740 177.652 176.870 0.071 0.000 1.194 372 L CA -0.294 54.587 54.840 0.068 0.000 0.945 372 L CB -0.218 41.862 42.059 0.035 0.000 1.212 372 L HN 0.602 nan 8.230 nan 0.000 0.490 373 E N 0.000 120.228 120.200 0.047 0.000 2.725 373 E HA 0.000 3.937 4.350 -0.689 0.000 0.291 373 E CA 0.000 56.421 56.400 0.035 0.000 0.976 373 E CB 0.000 29.716 29.700 0.026 0.000 0.812 373 E HN 0.000 nan 8.360 nan 0.000 0.440