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 3mr3_1_A DATA FIRST_RESID -2 DATA SEQUENCE GPHMATGQDR VVALVDMDCF FVQVEQRQNP HLRNKPCAVV QYKSWKGGGI DATA SEQUENCE IAVSYEARAF GVTRSMWADD AKKLCPDLLL AQVRESRGKA NLTKYREASV DATA SEQUENCE EVMEIMSRFA VIERASIDEA YVDLTSAVQE RLQKLXXQPI SADLLPSTYI DATA SEQUENCE EGLPQGXXXX XETVQKEGMR KQGLFQWLDS LQIDNLTSPD LQLTVGAVIV DATA SEQUENCE EEMRAAIERE TGFQCSAGIS HNKVLAKLAC GLNKPNRQTL VSHGSVPQLF DATA SEQUENCE SQMPIRKIRS LGGKLGASVI EILGIEYMGE LTQFTESQLQ SHFGEKNGSW DATA SEQUENCE LYAMCRGIEH DPVKPRQLPK TIGCSKNFPG KTALATREQV QWWLLQLAQE DATA SEQUENCE LEERLTKDRN DNDRVATQLV VSIRVQGDKR LSSLRRCCAL TRYDAHKMSH DATA SEQUENCE DAFTVIKNCN TSGIQTEWSP PLTMLFLCAT KFSAS 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 -2 G C 0.000 174.851 174.900 -0.081 0.000 0.946 -2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 -1 P HA 0.082 nan 4.420 nan 0.000 0.223 -1 P C 0.456 177.502 177.300 -0.423 0.000 1.151 -1 P CA 1.146 64.036 63.100 -0.349 0.000 0.787 -1 P CB -0.151 31.234 31.700 -0.525 0.000 0.788 0 H N -2.733 116.339 119.070 0.004 0.000 2.784 0 H HA 0.337 4.888 4.556 -0.009 0.000 0.273 0 H C 0.371 175.706 175.328 0.011 0.000 1.112 0 H CA -0.497 55.554 56.048 0.005 0.000 1.162 0 H CB 0.114 29.881 29.762 0.008 0.000 1.586 0 H HN -0.004 nan 8.280 nan 0.000 0.548 1 M N 2.246 121.895 119.600 0.081 0.000 2.108 1 M HA 0.399 4.874 4.480 -0.009 0.000 0.347 1 M C -0.017 176.306 176.300 0.038 0.000 1.326 1 M CA -0.493 54.850 55.300 0.071 0.000 1.126 1 M CB 0.244 32.880 32.600 0.061 0.000 1.606 1 M HN 0.217 nan 8.290 nan 0.000 0.462 2 A N 3.226 126.077 122.820 0.053 0.000 2.498 2 A HA 0.355 4.670 4.320 -0.009 0.000 0.239 2 A C 0.960 178.541 177.584 -0.005 0.000 1.068 2 A CA 0.259 52.313 52.037 0.028 0.000 0.766 2 A CB -0.215 18.825 19.000 0.067 0.000 1.003 2 A HN 0.938 nan 8.150 nan 0.000 0.497 3 T N -0.897 113.600 114.554 -0.095 0.000 3.044 3 T HA 0.434 4.779 4.350 -0.009 0.000 0.260 3 T C 1.140 175.671 174.700 -0.282 0.000 1.019 3 T CA 0.856 62.806 62.100 -0.250 0.000 0.921 3 T CB -0.165 68.429 68.868 -0.457 0.000 1.053 3 T HN 2.371 nan 8.240 nan 0.000 0.533 4 G N 1.965 110.702 108.800 -0.105 0.000 2.273 4 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.280 4 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.280 4 G C 0.281 175.056 174.900 -0.209 0.000 1.047 4 G CA 0.441 45.504 45.100 -0.063 0.000 0.869 4 G HN 0.616 nan 8.290 nan 0.000 0.502 5 Q N -0.381 119.206 119.800 -0.354 0.000 2.172 5 Q HA 0.105 4.440 4.340 -0.009 0.000 0.217 5 Q C 1.682 177.503 176.000 -0.300 0.000 0.832 5 Q CA 0.305 55.678 55.803 -0.717 0.000 1.010 5 Q CB 0.357 28.673 28.738 -0.705 0.000 1.133 5 Q HN 0.722 nan 8.270 nan 0.000 0.489 6 D N 0.292 120.639 120.400 -0.090 0.000 2.224 6 D HA -0.110 4.524 4.640 -0.009 0.000 0.205 6 D C 0.506 176.855 176.300 0.081 0.000 0.965 6 D CA 0.799 54.804 54.000 0.009 0.000 0.852 6 D CB 0.285 41.102 40.800 0.028 0.000 0.947 6 D HN 0.109 nan 8.370 nan 0.000 0.494 7 R N -0.392 120.196 120.500 0.147 0.000 2.892 7 R HA 0.659 4.994 4.340 -0.009 0.000 0.265 7 R C -1.104 175.336 176.300 0.232 0.000 1.025 7 R CA -0.975 55.224 56.100 0.165 0.000 0.982 7 R CB 2.797 33.179 30.300 0.136 0.000 1.185 7 R HN -0.179 nan 8.270 nan 0.000 0.484 8 V N 2.260 122.259 119.914 0.140 0.000 2.350 8 V HA 0.376 4.491 4.120 -0.009 0.000 0.285 8 V C -0.584 175.551 176.094 0.069 0.000 1.014 8 V CA -0.661 61.688 62.300 0.083 0.000 0.831 8 V CB 1.622 33.481 31.823 0.061 0.000 1.000 8 V HN 0.417 nan 8.190 nan 0.000 0.433 9 V N 3.736 123.684 119.914 0.058 0.000 2.656 9 V HA 0.927 5.042 4.120 -0.009 0.000 0.307 9 V C 0.133 176.272 176.094 0.075 0.000 1.051 9 V CA -0.460 61.892 62.300 0.086 0.000 0.893 9 V CB 1.995 33.886 31.823 0.113 0.000 0.999 9 V HN 0.969 nan 8.190 nan 0.000 0.426 10 A N 4.174 127.046 122.820 0.087 0.000 2.401 10 A HA 0.935 5.250 4.320 -0.009 0.000 0.310 10 A C -1.352 176.256 177.584 0.040 0.000 1.075 10 A CA -0.610 51.453 52.037 0.042 0.000 0.746 10 A CB 1.701 20.694 19.000 -0.011 0.000 1.277 10 A HN 0.904 nan 8.150 nan 0.000 0.425 11 L N 2.508 123.702 121.223 -0.048 0.000 2.325 11 L HA 0.704 5.039 4.340 -0.009 0.000 0.281 11 L C -1.494 175.255 176.870 -0.203 0.000 1.004 11 L CA -0.628 54.065 54.840 -0.244 0.000 0.823 11 L CB 1.628 43.496 42.059 -0.320 0.000 1.236 11 L HN 0.454 nan 8.230 nan 0.000 0.415 12 V N 4.380 124.160 119.914 -0.223 0.000 2.417 12 V HA 0.455 4.570 4.120 -0.009 0.000 0.291 12 V C -0.627 175.352 176.094 -0.191 0.000 1.024 12 V CA -0.538 61.660 62.300 -0.171 0.000 0.861 12 V CB 1.567 33.303 31.823 -0.144 0.000 0.985 12 V HN 0.703 nan 8.190 nan 0.000 0.436 13 D N 5.313 125.619 120.400 -0.157 0.000 2.629 13 D HA 0.344 4.979 4.640 -0.009 0.000 0.250 13 D C -0.515 175.711 176.300 -0.123 0.000 1.126 13 D CA -0.627 53.278 54.000 -0.158 0.000 0.852 13 D CB 1.773 42.493 40.800 -0.133 0.000 1.335 13 D HN 0.251 nan 8.370 nan 0.000 0.518 14 M N 2.065 121.561 119.600 -0.173 0.000 2.245 14 M HA 0.120 4.595 4.480 -0.009 0.000 0.344 14 M C -0.057 176.255 176.300 0.019 0.000 1.170 14 M CA 0.100 55.338 55.300 -0.103 0.000 1.135 14 M CB 0.051 32.481 32.600 -0.282 0.000 1.574 14 M HN 0.248 nan 8.290 nan 0.000 0.452 15 D N 1.857 122.308 120.400 0.085 0.000 2.308 15 D HA 0.167 4.802 4.640 -0.009 0.000 0.251 15 D C 0.512 176.947 176.300 0.224 0.000 1.127 15 D CA -0.032 54.065 54.000 0.161 0.000 0.876 15 D CB 0.447 41.302 40.800 0.092 0.000 1.176 15 D HN 0.925 nan 8.370 nan 0.000 0.446 16 C N 2.453 121.900 119.300 0.244 0.000 2.861 16 C HA -0.234 4.221 4.460 -0.009 0.000 0.218 16 C C 1.769 176.841 174.990 0.137 0.000 1.428 16 C CA -0.872 58.222 59.018 0.127 0.000 2.251 16 C CB -2.863 24.955 27.740 0.130 0.000 1.469 16 C HN 0.632 nan 8.230 nan 0.000 0.408 17 F N 1.800 121.726 119.950 -0.039 0.000 2.043 17 F HA 0.004 4.525 4.527 -0.009 0.000 0.297 17 F C 1.921 177.771 175.800 0.083 0.000 1.121 17 F CA 2.139 60.120 58.000 -0.032 0.000 1.199 17 F CB -0.653 38.344 39.000 -0.005 0.000 0.968 17 F HN 0.408 nan 8.300 nan 0.000 0.478 18 F N 0.054 119.759 119.950 -0.409 0.000 2.171 18 F HA -0.157 4.364 4.527 -0.009 0.000 0.300 18 F C 2.544 178.159 175.800 -0.309 0.000 1.090 18 F CA 1.065 58.721 58.000 -0.573 0.000 1.293 18 F CB -1.624 36.951 39.000 -0.709 0.000 1.013 18 F HN -0.152 nan 8.300 nan 0.000 0.486 19 V N -0.240 119.676 119.914 0.003 0.000 2.295 19 V HA -0.293 3.822 4.120 -0.009 0.000 0.246 19 V C 2.340 178.442 176.094 0.013 0.000 1.049 19 V CA 1.811 64.120 62.300 0.014 0.000 1.024 19 V CB -0.711 31.127 31.823 0.025 0.000 0.648 19 V HN 0.339 nan 8.190 nan 0.000 0.447 20 Q N -0.643 119.150 119.800 -0.011 0.000 2.124 20 Q HA -0.162 4.173 4.340 -0.009 0.000 0.202 20 Q C 2.344 178.356 176.000 0.019 0.000 0.977 20 Q CA 1.659 57.483 55.803 0.034 0.000 0.850 20 Q CB -0.270 28.500 28.738 0.054 0.000 0.901 20 Q HN 0.564 nan 8.270 nan 0.000 0.429 21 V N 1.393 121.165 119.914 -0.236 0.000 2.343 21 V HA -0.229 3.886 4.120 -0.009 0.000 0.247 21 V C 2.092 178.215 176.094 0.048 0.000 1.051 21 V CA 1.713 63.938 62.300 -0.126 0.000 1.036 21 V CB -0.419 31.206 31.823 -0.331 0.000 0.654 21 V HN 0.311 nan 8.190 nan 0.000 0.451 22 E N -0.120 120.104 120.200 0.039 0.000 2.152 22 E HA -0.196 4.149 4.350 -0.009 0.000 0.192 22 E C 2.242 178.883 176.600 0.068 0.000 0.983 22 E CA 0.984 57.417 56.400 0.055 0.000 0.818 22 E CB -0.199 29.539 29.700 0.063 0.000 0.758 22 E HN 0.694 nan 8.360 nan 0.000 0.467 23 Q N 0.181 120.031 119.800 0.084 0.000 2.172 23 Q HA -0.034 4.300 4.340 -0.009 0.000 0.200 23 Q C 2.256 178.314 176.000 0.095 0.000 0.964 23 Q CA 0.686 56.542 55.803 0.088 0.000 0.855 23 Q CB -0.039 28.756 28.738 0.096 0.000 0.918 23 Q HN 0.099 nan 8.270 nan 0.000 0.444 24 R N 0.943 121.532 120.500 0.147 0.000 2.081 24 R HA -0.190 4.145 4.340 -0.009 0.000 0.235 24 R C 2.209 178.545 176.300 0.061 0.000 1.131 24 R CA 1.580 57.753 56.100 0.121 0.000 0.960 24 R CB -0.001 30.417 30.300 0.198 0.000 0.856 24 R HN 0.255 nan 8.270 nan 0.000 0.436 25 Q N -0.041 119.797 119.800 0.063 0.000 2.083 25 Q HA -0.114 4.220 4.340 -0.009 0.000 0.198 25 Q C -0.171 175.843 176.000 0.023 0.000 0.969 25 Q CA 1.004 56.825 55.803 0.029 0.000 0.838 25 Q CB 0.212 28.961 28.738 0.018 0.000 0.900 25 Q HN 0.094 nan 8.270 nan 0.000 0.436 26 N N 0.214 118.936 118.700 0.037 0.000 2.706 26 N HA 0.199 4.934 4.740 -0.009 0.000 0.240 26 N C -2.374 173.151 175.510 0.024 0.000 1.039 26 N CA -2.112 50.967 53.050 0.047 0.000 0.888 26 N CB 1.555 40.093 38.487 0.084 0.000 1.128 26 N HN -0.050 nan 8.380 nan 0.000 0.512 27 P HA -0.144 nan 4.420 nan 0.000 0.218 27 P C 0.895 178.143 177.300 -0.087 0.000 1.146 27 P CA 1.172 64.216 63.100 -0.093 0.000 0.813 27 P CB 0.135 31.732 31.700 -0.171 0.000 0.778 28 H N -1.148 117.933 119.070 0.019 0.000 2.489 28 H HA -0.007 4.544 4.556 -0.009 0.000 0.293 28 H C 1.742 177.082 175.328 0.019 0.000 1.066 28 H CA 0.997 57.055 56.048 0.017 0.000 1.305 28 H CB -0.493 29.276 29.762 0.012 0.000 1.386 28 H HN 0.247 nan 8.280 nan 0.000 0.551 29 L N 0.380 121.679 121.223 0.128 0.000 2.509 29 L HA 0.067 4.402 4.340 -0.009 0.000 0.222 29 L C 0.884 177.796 176.870 0.071 0.000 1.123 29 L CA 0.077 54.970 54.840 0.088 0.000 0.856 29 L CB 0.087 42.191 42.059 0.075 0.000 0.985 29 L HN -0.035 nan 8.230 nan 0.000 0.456 30 R N 1.248 121.786 120.500 0.062 0.000 2.537 30 R HA 0.036 4.370 4.340 -0.009 0.000 0.280 30 R C 0.105 176.441 176.300 0.059 0.000 1.058 30 R CA 0.097 56.233 56.100 0.059 0.000 1.057 30 R CB -0.108 30.218 30.300 0.043 0.000 0.973 30 R HN 0.214 nan 8.270 nan 0.000 0.438 31 N N 0.282 119.022 118.700 0.066 0.000 2.735 31 N HA -0.199 4.536 4.740 -0.009 0.000 0.248 31 N C -1.199 174.353 175.510 0.070 0.000 1.083 31 N CA 1.030 54.120 53.050 0.067 0.000 0.703 31 N CB -0.443 38.077 38.487 0.055 0.000 1.005 31 N HN 0.497 nan 8.380 nan 0.000 0.550 32 K N -0.430 120.012 120.400 0.070 0.000 2.444 32 K HA 0.495 4.809 4.320 -0.009 0.000 0.252 32 K C -2.844 173.789 176.600 0.056 0.000 0.993 32 K CA -1.811 54.512 56.287 0.060 0.000 0.847 32 K CB 2.001 34.529 32.500 0.045 0.000 1.340 32 K HN -0.207 nan 8.250 nan 0.000 0.446 33 P HA 0.131 nan 4.420 nan 0.000 0.276 33 P C -0.375 176.911 177.300 -0.024 0.000 1.264 33 P CA -0.252 62.850 63.100 0.004 0.000 0.769 33 P CB -0.061 31.580 31.700 -0.098 0.000 0.840 34 C N 1.624 120.922 119.300 -0.004 0.000 3.288 34 C HA 0.965 5.420 4.460 -0.009 0.000 0.318 34 C C -0.812 174.170 174.990 -0.013 0.000 1.356 34 C CA -0.977 58.035 59.018 -0.009 0.000 1.359 34 C CB 1.455 29.202 27.740 0.013 0.000 1.688 34 C HN 0.653 nan 8.230 nan 0.000 0.467 35 A N 0.615 123.425 122.820 -0.015 0.000 2.587 35 A HA 0.851 5.165 4.320 -0.009 0.000 0.293 35 A C -1.358 176.219 177.584 -0.012 0.000 1.087 35 A CA -0.498 51.525 52.037 -0.024 0.000 0.692 35 A CB 1.290 20.268 19.000 -0.036 0.000 1.291 35 A HN 1.568 nan 8.150 nan 0.000 0.407 36 V N 0.956 120.857 119.914 -0.021 0.000 2.427 36 V HA 0.623 4.738 4.120 -0.009 0.000 0.286 36 V C -0.120 175.966 176.094 -0.013 0.000 1.034 36 V CA -0.386 61.910 62.300 -0.006 0.000 0.893 36 V CB 1.261 33.084 31.823 -0.001 0.000 0.982 36 V HN 0.922 nan 8.190 nan 0.000 0.452 37 V N 5.616 125.534 119.914 0.007 0.000 3.001 37 V HA 0.686 4.801 4.120 -0.009 0.000 0.314 37 V C -0.941 175.154 176.094 0.002 0.000 1.099 37 V CA -0.459 61.853 62.300 0.020 0.000 0.989 37 V CB 2.304 34.161 31.823 0.056 0.000 1.040 37 V HN 1.033 nan 8.190 nan 0.000 0.434 38 Q N 4.068 123.870 119.800 0.004 0.000 2.321 38 Q HA 0.675 5.010 4.340 -0.009 0.000 0.270 38 Q C -1.635 174.357 176.000 -0.014 0.000 1.032 38 Q CA -0.630 55.090 55.803 -0.140 0.000 0.784 38 Q CB 1.840 30.421 28.738 -0.262 0.000 1.264 38 Q HN 0.751 nan 8.270 nan 0.000 0.448 39 Y N 0.328 120.682 120.300 0.089 0.000 2.512 39 Y HA -0.232 4.312 4.550 -0.009 0.000 0.020 39 Y C 0.160 176.127 175.900 0.111 0.000 1.708 39 Y CA -0.123 58.035 58.100 0.098 0.000 1.416 39 Y CB -0.580 37.944 38.460 0.107 0.000 2.061 39 Y HN 0.804 nan 8.280 nan 0.000 0.255 40 K N -0.077 120.484 120.400 0.268 0.000 2.511 40 K HA 0.128 4.442 4.320 -0.009 0.000 0.206 40 K C 1.775 178.454 176.600 0.133 0.000 1.333 40 K CA 0.881 57.268 56.287 0.167 0.000 0.957 40 K CB 0.277 32.844 32.500 0.112 0.000 1.172 40 K HN 0.639 nan 8.250 nan 0.000 0.547 41 S N 0.184 115.971 115.700 0.145 0.000 2.368 41 S HA -0.101 4.363 4.470 -0.009 0.000 0.225 41 S C 0.886 175.533 174.600 0.079 0.000 1.030 41 S CA 0.278 58.536 58.200 0.097 0.000 0.999 41 S CB -0.415 62.849 63.200 0.106 0.000 0.844 41 S HN 0.378 nan 8.310 nan 0.000 0.459 42 W N 3.328 124.561 121.300 -0.113 0.000 2.357 42 W HA 0.359 5.014 4.660 -0.009 0.000 0.317 42 W C -0.352 175.942 176.519 -0.375 0.000 1.101 42 W CA -0.613 56.564 57.345 -0.280 0.000 1.380 42 W CB -0.114 29.122 29.460 -0.373 0.000 1.266 42 W HN 0.384 nan 8.180 nan 0.000 0.419 43 K N 3.763 123.803 120.400 -0.600 0.000 3.016 43 K HA -0.249 4.065 4.320 -0.009 0.000 0.262 43 K C 0.931 177.474 176.600 -0.095 0.000 1.043 43 K CA 0.949 56.947 56.287 -0.482 0.000 0.761 43 K CB -1.550 30.440 32.500 -0.849 0.000 1.230 43 K HN 0.930 nan 8.250 nan 0.000 0.485 44 G N -1.280 107.506 108.800 -0.023 0.000 2.176 44 G HA2 -0.121 3.834 3.960 -0.009 0.000 0.253 44 G HA3 -0.121 3.834 3.960 -0.009 0.000 0.253 44 G C 0.524 175.522 174.900 0.163 0.000 0.979 44 G CA 0.378 45.518 45.100 0.066 0.000 0.641 44 G HN 1.463 nan 8.290 nan 0.000 0.530 45 G N -1.717 107.251 108.800 0.279 0.000 2.629 45 G HA2 0.524 4.479 3.960 -0.009 0.000 0.686 45 G HA3 0.524 4.479 3.960 -0.009 0.000 0.686 45 G C 0.352 175.563 174.900 0.518 0.000 1.232 45 G CA 0.561 45.894 45.100 0.388 0.000 0.803 45 G HN 2.088 nan 8.290 nan 0.000 0.638 46 G N -0.438 108.628 108.800 0.443 0.000 2.338 46 G HA2 0.614 4.569 3.960 -0.009 0.000 0.298 46 G HA3 0.614 4.569 3.960 -0.009 0.000 0.298 46 G C 0.419 175.336 174.900 0.028 0.000 1.140 46 G CA -0.695 44.497 45.100 0.153 0.000 0.860 46 G HN 0.841 nan 8.290 nan 0.000 0.470 47 I N 2.515 123.057 120.570 -0.046 0.000 2.496 47 I HA 0.114 4.279 4.170 -0.009 0.000 0.285 47 I C 1.220 177.266 176.117 -0.119 0.000 1.080 47 I CA 0.040 61.301 61.300 -0.065 0.000 1.404 47 I CB 1.233 39.193 38.000 -0.068 0.000 1.403 47 I HN 0.644 nan 8.210 nan 0.000 0.539 48 I N 2.791 123.287 120.570 -0.124 0.000 4.403 48 I HA 0.576 4.740 4.170 -0.009 0.000 0.331 48 I C 0.460 176.425 176.117 -0.253 0.000 1.327 48 I CA -0.124 61.062 61.300 -0.190 0.000 1.175 48 I CB 0.624 38.508 38.000 -0.193 0.000 1.165 48 I HN 0.461 nan 8.210 nan 0.000 0.413 49 A N 1.016 123.722 122.820 -0.191 0.000 2.547 49 A HA 0.799 5.114 4.320 -0.009 0.000 0.297 49 A C -1.219 176.290 177.584 -0.124 0.000 1.056 49 A CA -0.458 51.464 52.037 -0.191 0.000 0.688 49 A CB 1.949 20.823 19.000 -0.209 0.000 1.282 49 A HN -0.008 nan 8.150 nan 0.000 0.400 50 V N 1.835 121.667 119.914 -0.136 0.000 2.686 50 V HA 0.593 4.708 4.120 -0.009 0.000 0.306 50 V C 0.601 176.617 176.094 -0.132 0.000 1.065 50 V CA -0.290 61.938 62.300 -0.119 0.000 0.894 50 V CB 1.776 33.516 31.823 -0.140 0.000 1.004 50 V HN 1.300 nan 8.190 nan 0.000 0.424 51 S N 3.333 119.002 115.700 -0.053 0.000 2.584 51 S HA 0.234 4.698 4.470 -0.009 0.000 0.270 51 S C 0.742 175.323 174.600 -0.032 0.000 1.346 51 S CA 0.058 58.269 58.200 0.018 0.000 1.018 51 S CB 0.314 63.559 63.200 0.075 0.000 0.899 51 S HN 0.540 nan 8.310 nan 0.000 0.542 52 Y N 1.169 121.488 120.300 0.031 0.000 2.274 52 Y HA -0.039 4.507 4.550 -0.008 0.000 0.290 52 Y C 2.420 178.355 175.900 0.058 0.000 1.145 52 Y CA 1.675 59.794 58.100 0.031 0.000 1.203 52 Y CB -0.598 37.874 38.460 0.021 0.000 0.984 52 Y HN 0.719 nan 8.280 nan 0.000 0.533 53 E N -0.210 120.108 120.200 0.196 0.000 2.110 53 E HA -0.166 4.178 4.350 -0.009 0.000 0.193 53 E C 2.321 179.068 176.600 0.245 0.000 0.988 53 E CA 1.244 57.759 56.400 0.192 0.000 0.804 53 E CB -0.381 29.420 29.700 0.168 0.000 0.745 53 E HN 0.418 nan 8.360 nan 0.000 0.458 54 A N 0.665 123.575 122.820 0.151 0.000 2.016 54 A HA -0.073 4.241 4.320 -0.009 0.000 0.217 54 A C 1.914 179.590 177.584 0.153 0.000 1.162 54 A CA 0.835 52.956 52.037 0.141 0.000 0.662 54 A CB -0.186 18.821 19.000 0.012 0.000 0.812 54 A HN 0.049 nan 8.150 nan 0.000 0.450 55 R N -0.257 120.269 120.500 0.044 0.000 2.152 55 R HA -0.048 4.286 4.340 -0.009 0.000 0.232 55 R C 2.239 178.562 176.300 0.038 0.000 1.117 55 R CA 0.963 57.054 56.100 -0.015 0.000 0.981 55 R CB -0.397 29.813 30.300 -0.151 0.000 0.870 55 R HN 0.489 nan 8.270 nan 0.000 0.451 56 A N 0.249 123.116 122.820 0.078 0.000 2.070 56 A HA -0.109 4.206 4.320 -0.009 0.000 0.220 56 A C 1.474 178.986 177.584 -0.119 0.000 1.159 56 A CA 1.047 53.068 52.037 -0.027 0.000 0.656 56 A CB -0.362 18.598 19.000 -0.067 0.000 0.800 56 A HN 0.247 nan 8.150 nan 0.000 0.453 57 F N -1.259 118.682 119.950 -0.015 0.000 2.765 57 F HA 0.344 4.865 4.527 -0.009 0.000 0.302 57 F C 1.814 177.603 175.800 -0.019 0.000 1.111 57 F CA 0.775 58.767 58.000 -0.013 0.000 1.359 57 F CB 0.431 39.425 39.000 -0.009 0.000 1.097 57 F HN 0.357 nan 8.300 nan 0.000 0.577 58 G N 0.323 109.193 108.800 0.116 0.000 2.159 58 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.227 58 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.227 58 G C 0.027 174.947 174.900 0.034 0.000 0.986 58 G CA -0.090 45.041 45.100 0.051 0.000 0.651 58 G HN 0.072 nan 8.290 nan 0.000 0.523 59 V N 2.074 122.016 119.914 0.047 0.000 2.572 59 V HA 0.597 4.712 4.120 -0.009 0.000 0.291 59 V C 0.999 177.067 176.094 -0.044 0.000 1.039 59 V CA 0.982 63.283 62.300 0.001 0.000 1.055 59 V CB 1.007 32.828 31.823 -0.003 0.000 0.969 59 V HN 0.966 nan 8.190 nan 0.000 0.482 60 T N 2.646 117.162 114.554 -0.063 0.000 2.865 60 T HA 0.556 4.901 4.350 -0.009 0.000 0.294 60 T C -0.364 174.268 174.700 -0.114 0.000 1.119 60 T CA -1.015 61.029 62.100 -0.094 0.000 1.007 60 T CB 1.654 70.470 68.868 -0.088 0.000 1.225 60 T HN 0.691 nan 8.240 nan 0.000 0.515 61 R N 0.533 120.952 120.500 -0.135 0.000 2.738 61 R HA 0.369 4.703 4.340 -0.009 0.000 0.268 61 R C 0.639 176.834 176.300 -0.175 0.000 1.062 61 R CA 0.928 56.933 56.100 -0.157 0.000 1.158 61 R CB -0.099 30.101 30.300 -0.167 0.000 1.046 61 R HN 1.330 nan 8.270 nan 0.000 0.493 62 S N 1.933 117.501 115.700 -0.220 0.000 3.672 62 S HA -0.194 4.271 4.470 -0.009 0.000 0.319 62 S C -0.463 173.937 174.600 -0.334 0.000 1.151 62 S CA 1.351 59.380 58.200 -0.285 0.000 0.911 62 S CB -0.998 62.074 63.200 -0.214 0.000 0.939 62 S HN 0.662 nan 8.310 nan 0.000 0.524 63 M N 0.962 120.375 119.600 -0.311 0.000 2.395 63 M HA 0.584 5.059 4.480 -0.009 0.000 0.307 63 M C -0.859 175.308 176.300 -0.221 0.000 1.091 63 M CA -0.789 54.360 55.300 -0.253 0.000 0.919 63 M CB 1.161 33.696 32.600 -0.110 0.000 1.662 63 M HN 0.391 nan 8.290 nan 0.000 0.440 64 W N 2.849 124.168 121.300 0.032 0.000 2.190 64 W HA 0.398 5.053 4.660 -0.009 0.000 0.330 64 W C 1.151 177.679 176.519 0.014 0.000 1.299 64 W CA -0.274 57.097 57.345 0.045 0.000 1.215 64 W CB 0.657 30.149 29.460 0.053 0.000 1.147 64 W HN 0.862 nan 8.180 nan 0.000 0.563 65 A N 1.689 124.681 122.820 0.287 0.000 1.933 65 A HA -0.241 4.074 4.320 -0.009 0.000 0.218 65 A C 1.718 179.363 177.584 0.102 0.000 1.175 65 A CA 1.977 54.098 52.037 0.140 0.000 0.628 65 A CB -0.496 18.571 19.000 0.113 0.000 0.814 65 A HN 0.700 nan 8.150 nan 0.000 0.444 66 D N 0.318 120.783 120.400 0.107 0.000 2.149 66 D HA -0.126 4.508 4.640 -0.009 0.000 0.198 66 D C 1.288 177.618 176.300 0.050 0.000 0.990 66 D CA 1.444 55.468 54.000 0.040 0.000 0.839 66 D CB -0.315 40.472 40.800 -0.021 0.000 0.948 66 D HN 0.422 nan 8.370 nan 0.000 0.460 67 D N 0.147 120.610 120.400 0.106 0.000 2.149 67 D HA -0.025 4.610 4.640 -0.009 0.000 0.201 67 D C 2.034 178.367 176.300 0.055 0.000 0.972 67 D CA 1.030 55.083 54.000 0.089 0.000 0.835 67 D CB -0.295 40.590 40.800 0.141 0.000 0.966 67 D HN 0.122 nan 8.370 nan 0.000 0.476 68 A N 1.382 124.233 122.820 0.052 0.000 1.940 68 A HA -0.184 4.130 4.320 -0.009 0.000 0.219 68 A C 2.042 179.621 177.584 -0.007 0.000 1.176 68 A CA 1.252 53.299 52.037 0.017 0.000 0.631 68 A CB -0.285 18.719 19.000 0.006 0.000 0.814 68 A HN -0.010 nan 8.150 nan 0.000 0.446 69 K N 0.144 120.540 120.400 -0.007 0.000 2.209 69 K HA -0.102 4.213 4.320 -0.009 0.000 0.204 69 K C 1.760 178.345 176.600 -0.024 0.000 1.048 69 K CA 1.385 57.653 56.287 -0.031 0.000 0.940 69 K CB -0.218 32.268 32.500 -0.023 0.000 0.729 69 K HN 0.585 nan 8.250 nan 0.000 0.451 70 K N 0.410 120.809 120.400 -0.001 0.000 2.155 70 K HA -0.009 4.306 4.320 -0.009 0.000 0.203 70 K C 2.153 178.767 176.600 0.023 0.000 1.052 70 K CA 0.759 57.051 56.287 0.009 0.000 0.948 70 K CB -0.009 32.501 32.500 0.017 0.000 0.728 70 K HN 0.053 nan 8.250 nan 0.000 0.448 71 L N -0.427 120.814 121.223 0.031 0.000 2.131 71 L HA -0.021 4.314 4.340 -0.009 0.000 0.206 71 L C 1.133 178.057 176.870 0.090 0.000 1.087 71 L CA 0.182 55.068 54.840 0.077 0.000 0.767 71 L CB 0.285 42.396 42.059 0.086 0.000 0.917 71 L HN 0.169 nan 8.230 nan 0.000 0.441 72 C N 0.574 119.837 119.300 -0.062 0.000 2.978 72 C HA 0.370 4.825 4.460 -0.009 0.000 0.274 72 C C -1.480 173.360 174.990 -0.250 0.000 1.087 72 C CA -1.454 57.364 59.018 -0.334 0.000 1.453 72 C CB 0.304 27.727 27.740 -0.529 0.000 1.838 72 C HN 0.054 nan 8.230 nan 0.000 0.470 73 P HA -0.069 nan 4.420 nan 0.000 0.218 73 P C 0.732 177.957 177.300 -0.124 0.000 1.148 73 P CA 1.592 64.629 63.100 -0.104 0.000 0.822 73 P CB 0.157 31.823 31.700 -0.056 0.000 0.784 74 D N -1.117 119.172 120.400 -0.185 0.000 2.325 74 D HA 0.059 4.694 4.640 -0.009 0.000 0.225 74 D C 0.566 176.769 176.300 -0.162 0.000 1.096 74 D CA -0.200 53.712 54.000 -0.147 0.000 0.844 74 D CB -0.245 40.480 40.800 -0.125 0.000 0.925 74 D HN 0.117 nan 8.370 nan 0.000 0.513 75 L N 1.556 122.662 121.223 -0.195 0.000 2.559 75 L HA 0.018 4.353 4.340 -0.009 0.000 0.274 75 L C -0.332 176.488 176.870 -0.084 0.000 1.205 75 L CA 0.352 55.098 54.840 -0.156 0.000 0.907 75 L CB 0.253 42.224 42.059 -0.146 0.000 1.153 75 L HN -0.116 nan 8.230 nan 0.000 0.490 76 L N 6.368 127.556 121.223 -0.057 0.000 2.343 76 L HA 0.490 4.824 4.340 -0.009 0.000 0.275 76 L C -0.453 176.408 176.870 -0.015 0.000 1.056 76 L CA -0.634 54.189 54.840 -0.027 0.000 0.804 76 L CB 1.201 43.255 42.059 -0.008 0.000 1.203 76 L HN 0.574 nan 8.230 nan 0.000 0.440 77 L N 2.180 123.401 121.223 -0.004 0.000 2.381 77 L HA 0.780 5.115 4.340 -0.009 0.000 0.268 77 L C -0.408 176.471 176.870 0.015 0.000 0.997 77 L CA -0.571 54.272 54.840 0.005 0.000 0.818 77 L CB 2.097 44.161 42.059 0.008 0.000 1.310 77 L HN 0.672 nan 8.230 nan 0.000 0.416 78 A N 2.475 125.308 122.820 0.022 0.000 2.355 78 A HA 0.691 5.005 4.320 -0.009 0.000 0.317 78 A C -0.959 176.644 177.584 0.033 0.000 1.094 78 A CA -0.538 51.517 52.037 0.031 0.000 0.764 78 A CB 1.397 20.422 19.000 0.042 0.000 1.230 78 A HN 0.722 nan 8.150 nan 0.000 0.448 79 Q N 1.032 120.851 119.800 0.031 0.000 2.241 79 Q HA 0.469 4.804 4.340 -0.009 0.000 0.254 79 Q C -0.531 175.487 176.000 0.030 0.000 0.917 79 Q CA -0.756 55.061 55.803 0.024 0.000 0.919 79 Q CB 2.170 30.919 28.738 0.019 0.000 1.237 79 Q HN 0.560 nan 8.270 nan 0.000 0.434 80 V N 2.860 122.783 119.914 0.014 0.000 2.740 80 V HA 0.009 4.123 4.120 -0.009 0.000 0.303 80 V C 0.659 176.743 176.094 -0.018 0.000 1.054 80 V CA 0.116 62.440 62.300 0.040 0.000 1.106 80 V CB 0.661 32.481 31.823 -0.005 0.000 0.957 80 V HN 0.694 nan 8.190 nan 0.000 0.486 81 R N 3.277 123.769 120.500 -0.014 0.000 2.640 81 R HA 0.083 4.418 4.340 -0.009 0.000 0.270 81 R C 0.021 176.297 176.300 -0.040 0.000 1.024 81 R CA 0.157 56.235 56.100 -0.037 0.000 1.085 81 R CB 0.365 30.626 30.300 -0.065 0.000 0.963 81 R HN 0.840 nan 8.270 nan 0.000 0.426 82 E N 1.784 121.976 120.200 -0.014 0.000 2.176 82 E HA 0.275 4.619 4.350 -0.009 0.000 0.267 82 E C -1.523 175.104 176.600 0.046 0.000 0.893 82 E CA -0.575 55.836 56.400 0.018 0.000 0.761 82 E CB 1.588 31.323 29.700 0.059 0.000 1.133 82 E HN 0.580 nan 8.360 nan 0.000 0.409 83 S N 3.001 118.736 115.700 0.059 0.000 2.571 83 S HA 0.356 4.820 4.470 -0.009 0.000 0.284 83 S C -0.539 174.110 174.600 0.082 0.000 1.128 83 S CA -0.865 57.368 58.200 0.054 0.000 0.970 83 S CB 1.544 64.756 63.200 0.020 0.000 1.039 83 S HN 0.717 nan 8.310 nan 0.000 0.485 84 R N 1.327 121.872 120.500 0.075 0.000 3.651 84 R HA -0.206 4.128 4.340 -0.009 0.000 0.292 84 R C 0.995 177.410 176.300 0.193 0.000 1.161 84 R CA 0.714 56.846 56.100 0.053 0.000 0.787 84 R CB -2.113 28.164 30.300 -0.039 0.000 1.249 84 R HN 1.429 nan 8.270 nan 0.000 0.476 85 G N -0.200 108.775 108.800 0.292 0.000 2.162 85 G HA2 -0.400 3.555 3.960 -0.009 0.000 0.260 85 G HA3 -0.400 3.555 3.960 -0.009 0.000 0.260 85 G C -0.036 175.173 174.900 0.515 0.000 0.976 85 G CA 0.939 46.343 45.100 0.505 0.000 0.655 85 G HN 0.622 nan 8.290 nan 0.000 0.533 86 K N -1.010 119.600 120.400 0.349 0.000 2.482 86 K HA 0.863 5.177 4.320 -0.009 0.000 0.257 86 K C 0.142 176.816 176.600 0.123 0.000 0.969 86 K CA -0.518 55.933 56.287 0.274 0.000 0.842 86 K CB 1.762 34.383 32.500 0.201 0.000 1.359 86 K HN 1.031 nan 8.250 nan 0.000 0.441 87 A N 1.617 124.447 122.820 0.017 0.000 2.498 87 A HA 0.103 4.418 4.320 -0.009 0.000 0.239 87 A C -0.418 177.149 177.584 -0.029 0.000 1.068 87 A CA -0.087 51.876 52.037 -0.123 0.000 0.766 87 A CB -0.265 18.598 19.000 -0.227 0.000 1.003 87 A HN 0.747 nan 8.150 nan 0.000 0.497 88 N N 2.047 120.731 118.700 -0.027 0.000 2.483 88 N HA 0.367 5.102 4.740 -0.009 0.000 0.267 88 N C -0.452 175.052 175.510 -0.009 0.000 0.998 88 N CA -0.509 52.533 53.050 -0.014 0.000 0.918 88 N CB 0.937 39.409 38.487 -0.024 0.000 1.215 88 N HN 0.483 nan 8.380 nan 0.000 0.500 89 L N 2.467 123.703 121.223 0.021 0.000 2.685 89 L HA 0.169 4.504 4.340 -0.009 0.000 0.233 89 L C 1.418 178.254 176.870 -0.057 0.000 1.173 89 L CA -0.029 54.857 54.840 0.077 0.000 0.961 89 L CB -0.229 41.927 42.059 0.162 0.000 1.217 89 L HN 0.476 nan 8.230 nan 0.000 0.478 90 T N -0.153 114.334 114.554 -0.111 0.000 2.699 90 T HA -0.263 4.082 4.350 -0.009 0.000 0.268 90 T C 1.974 176.530 174.700 -0.239 0.000 1.036 90 T CA 1.561 63.585 62.100 -0.126 0.000 1.147 90 T CB -0.020 68.789 68.868 -0.098 0.000 0.862 90 T HN 0.324 nan 8.240 nan 0.000 0.446 91 K N -0.004 120.122 120.400 -0.457 0.000 2.063 91 K HA -0.153 4.162 4.320 -0.009 0.000 0.208 91 K C 1.992 178.200 176.600 -0.654 0.000 1.048 91 K CA 1.563 57.487 56.287 -0.606 0.000 0.928 91 K CB -0.242 31.745 32.500 -0.856 0.000 0.713 91 K HN 0.517 nan 8.250 nan 0.000 0.442 92 Y N -0.002 120.092 120.300 -0.343 0.000 2.337 92 Y HA -0.023 4.522 4.550 -0.009 0.000 0.293 92 Y C 2.406 178.274 175.900 -0.054 0.000 1.123 92 Y CA 0.668 58.515 58.100 -0.423 0.000 1.201 92 Y CB -0.060 37.802 38.460 -0.997 0.000 1.011 92 Y HN -0.023 nan 8.280 nan 0.000 0.545 93 R N 0.793 121.325 120.500 0.053 0.000 2.075 93 R HA -0.160 4.175 4.340 -0.009 0.000 0.232 93 R C 2.135 178.487 176.300 0.086 0.000 1.126 93 R CA 1.768 57.930 56.100 0.103 0.000 0.963 93 R CB -0.406 29.932 30.300 0.063 0.000 0.858 93 R HN 0.616 nan 8.270 nan 0.000 0.435 94 E N 0.763 120.977 120.200 0.023 0.000 2.106 94 E HA -0.099 4.246 4.350 -0.009 0.000 0.192 94 E C 1.930 178.594 176.600 0.106 0.000 0.984 94 E CA 1.048 57.471 56.400 0.039 0.000 0.806 94 E CB -0.171 29.525 29.700 -0.008 0.000 0.750 94 E HN 0.258 nan 8.360 nan 0.000 0.458 95 A N 1.552 124.456 122.820 0.140 0.000 1.930 95 A HA -0.159 4.155 4.320 -0.009 0.000 0.217 95 A C 2.382 180.225 177.584 0.431 0.000 1.175 95 A CA 1.618 53.848 52.037 0.322 0.000 0.627 95 A CB -0.695 18.465 19.000 0.267 0.000 0.815 95 A HN 0.315 nan 8.150 nan 0.000 0.443 96 S N -0.508 115.428 115.700 0.395 0.000 2.368 96 S HA -0.137 4.328 4.470 -0.009 0.000 0.225 96 S C 1.907 176.594 174.600 0.146 0.000 1.030 96 S CA 1.676 60.025 58.200 0.249 0.000 0.999 96 S CB -0.488 62.838 63.200 0.211 0.000 0.844 96 S HN 0.307 nan 8.310 nan 0.000 0.459 97 V N 1.880 121.873 119.914 0.133 0.000 2.343 97 V HA -0.165 3.950 4.120 -0.009 0.000 0.247 97 V C 2.458 178.612 176.094 0.101 0.000 1.051 97 V CA 2.124 64.479 62.300 0.092 0.000 1.036 97 V CB -0.825 31.041 31.823 0.071 0.000 0.654 97 V HN 0.545 nan 8.190 nan 0.000 0.451 98 E N -0.161 120.120 120.200 0.136 0.000 2.070 98 E HA -0.221 4.124 4.350 -0.009 0.000 0.197 98 E C 2.228 178.904 176.600 0.128 0.000 1.004 98 E CA 1.854 58.332 56.400 0.130 0.000 0.805 98 E CB -0.244 29.558 29.700 0.169 0.000 0.744 98 E HN 0.487 nan 8.360 nan 0.000 0.451 99 V N 1.137 121.147 119.914 0.161 0.000 2.323 99 V HA -0.249 3.865 4.120 -0.009 0.000 0.244 99 V C 2.304 178.439 176.094 0.069 0.000 1.041 99 V CA 1.336 63.708 62.300 0.120 0.000 1.025 99 V CB -0.361 31.520 31.823 0.098 0.000 0.656 99 V HN 0.318 nan 8.190 nan 0.000 0.451 100 M N -0.235 119.398 119.600 0.054 0.000 2.108 100 M HA -0.191 4.283 4.480 -0.009 0.000 0.261 100 M C 2.135 178.472 176.300 0.061 0.000 1.066 100 M CA 1.733 57.058 55.300 0.042 0.000 1.107 100 M CB -1.188 31.433 32.600 0.034 0.000 1.356 100 M HN 0.461 nan 8.290 nan 0.000 0.406 101 E N 0.412 120.652 120.200 0.066 0.000 2.110 101 E HA -0.126 4.219 4.350 -0.009 0.000 0.193 101 E C 2.086 178.738 176.600 0.087 0.000 0.988 101 E CA 0.994 57.434 56.400 0.066 0.000 0.804 101 E CB -0.177 29.556 29.700 0.055 0.000 0.745 101 E HN 0.503 nan 8.360 nan 0.000 0.458 102 I N 0.757 121.389 120.570 0.104 0.000 2.202 102 I HA -0.287 3.877 4.170 -0.009 0.000 0.242 102 I C 2.537 178.800 176.117 0.244 0.000 1.091 102 I CA 1.115 62.508 61.300 0.156 0.000 1.368 102 I CB -0.200 37.884 38.000 0.140 0.000 1.058 102 I HN 0.125 nan 8.210 nan 0.000 0.410 103 M N 0.388 120.084 119.600 0.160 0.000 2.159 103 M HA -0.182 4.292 4.480 -0.009 0.000 0.263 103 M C 2.517 178.952 176.300 0.225 0.000 1.063 103 M CA 2.065 57.459 55.300 0.156 0.000 1.110 103 M CB -0.560 32.066 32.600 0.043 0.000 1.374 103 M HN 0.366 nan 8.290 nan 0.000 0.411 104 S N 0.293 116.083 115.700 0.150 0.000 2.469 104 S HA -0.092 4.373 4.470 -0.009 0.000 0.238 104 S C 1.758 176.426 174.600 0.114 0.000 0.998 104 S CA 0.703 58.973 58.200 0.116 0.000 0.957 104 S CB -0.529 62.715 63.200 0.073 0.000 0.764 104 S HN 0.483 nan 8.310 nan 0.000 0.514 105 R N -0.292 120.286 120.500 0.131 0.000 2.115 105 R HA 0.080 4.415 4.340 -0.009 0.000 0.230 105 R C 1.517 177.754 176.300 -0.106 0.000 1.111 105 R CA 1.368 57.454 56.100 -0.023 0.000 0.976 105 R CB -0.390 29.831 30.300 -0.131 0.000 0.870 105 R HN 0.512 nan 8.270 nan 0.000 0.445 106 F N -0.013 119.947 119.950 0.017 0.000 2.317 106 F HA 0.207 4.728 4.527 -0.010 0.000 0.293 106 F C 1.121 176.934 175.800 0.021 0.000 1.085 106 F CA 0.487 58.497 58.000 0.018 0.000 1.390 106 F CB 0.162 39.172 39.000 0.017 0.000 1.077 106 F HN -0.025 nan 8.300 nan 0.000 0.517 107 A N -1.095 121.856 122.820 0.217 0.000 2.540 107 A HA 0.551 4.866 4.320 -0.009 0.000 0.291 107 A C -1.369 176.278 177.584 0.105 0.000 1.083 107 A CA -0.778 51.340 52.037 0.135 0.000 0.650 107 A CB 0.085 19.167 19.000 0.137 0.000 1.292 107 A HN -0.234 nan 8.150 nan 0.000 0.435 108 V N 1.385 121.349 119.914 0.083 0.000 2.599 108 V HA 0.340 4.454 4.120 -0.009 0.000 0.300 108 V C 0.223 176.366 176.094 0.081 0.000 1.034 108 V CA 1.192 63.535 62.300 0.073 0.000 1.115 108 V CB 0.139 32.000 31.823 0.063 0.000 0.934 108 V HN 0.815 nan 8.190 nan 0.000 0.485 109 I N 1.840 122.456 120.570 0.077 0.000 2.892 109 I HA 0.731 4.896 4.170 -0.009 0.000 0.306 109 I C -0.546 175.623 176.117 0.086 0.000 1.078 109 I CA -0.843 60.508 61.300 0.084 0.000 1.032 109 I CB 2.338 40.378 38.000 0.068 0.000 1.229 109 I HN 0.596 nan 8.210 nan 0.000 0.435 110 E N 4.491 124.763 120.200 0.120 0.000 2.145 110 E HA 0.286 4.631 4.350 -0.009 0.000 0.262 110 E C -0.779 175.898 176.600 0.128 0.000 0.883 110 E CA -0.875 55.601 56.400 0.128 0.000 0.748 110 E CB 1.330 31.127 29.700 0.161 0.000 1.140 110 E HN 0.649 nan 8.360 nan 0.000 0.417 111 R N 3.425 123.970 120.500 0.076 0.000 2.458 111 R HA 0.076 4.410 4.340 -0.009 0.000 0.303 111 R C 0.058 176.404 176.300 0.077 0.000 1.013 111 R CA 0.773 56.904 56.100 0.051 0.000 1.026 111 R CB 0.616 30.935 30.300 0.033 0.000 0.948 111 R HN 0.626 nan 8.270 nan 0.000 0.417 112 A N 2.969 125.827 122.820 0.063 0.000 2.167 112 A HA 0.139 4.454 4.320 -0.009 0.000 0.208 112 A C 0.133 177.743 177.584 0.044 0.000 1.198 112 A CA 0.735 52.833 52.037 0.102 0.000 0.863 112 A CB 0.324 19.421 19.000 0.161 0.000 0.904 112 A HN 0.789 nan 8.150 nan 0.000 0.484 113 S N -2.217 113.484 115.700 0.003 0.000 2.661 113 S HA 0.395 4.860 4.470 -0.009 0.000 0.268 113 S C 0.408 175.009 174.600 0.003 0.000 1.162 113 S CA -0.024 58.178 58.200 0.002 0.000 0.817 113 S CB -0.061 63.123 63.200 -0.027 0.000 1.141 113 S HN 0.216 nan 8.310 nan 0.000 0.477 114 I N 1.730 122.327 120.570 0.046 0.000 2.567 114 I HA -0.016 4.149 4.170 -0.009 0.000 0.257 114 I C 1.032 177.136 176.117 -0.022 0.000 1.184 114 I CA 2.228 63.593 61.300 0.108 0.000 1.451 114 I CB -0.921 37.248 38.000 0.282 0.000 1.089 114 I HN 0.922 nan 8.210 nan 0.000 0.441 115 D N 0.217 120.528 120.400 -0.149 0.000 2.535 115 D HA 0.047 4.682 4.640 -0.009 0.000 0.229 115 D C 0.130 176.232 176.300 -0.331 0.000 1.238 115 D CA -0.144 53.584 54.000 -0.454 0.000 0.824 115 D CB 0.399 40.914 40.800 -0.475 0.000 1.045 115 D HN 0.569 nan 8.370 nan 0.000 0.500 116 E N -0.528 119.542 120.200 -0.217 0.000 2.392 116 E HA 0.653 4.997 4.350 -0.009 0.000 0.279 116 E C -1.851 174.633 176.600 -0.192 0.000 0.964 116 E CA -1.260 55.008 56.400 -0.221 0.000 0.777 116 E CB 2.008 31.565 29.700 -0.237 0.000 1.249 116 E HN 0.037 nan 8.360 nan 0.000 0.449 117 A N 1.691 124.375 122.820 -0.226 0.000 2.515 117 A HA 0.605 4.920 4.320 -0.009 0.000 0.298 117 A C -1.904 175.533 177.584 -0.244 0.000 1.059 117 A CA -0.745 51.196 52.037 -0.159 0.000 0.698 117 A CB 0.962 19.929 19.000 -0.055 0.000 1.289 117 A HN 0.530 nan 8.150 nan 0.000 0.404 118 Y N 0.228 120.526 120.300 -0.003 0.000 2.301 118 Y HA 0.511 5.055 4.550 -0.009 0.000 0.325 118 Y C 0.312 176.219 175.900 0.011 0.000 1.203 118 Y CA -0.126 57.978 58.100 0.006 0.000 1.255 118 Y CB 1.711 40.183 38.460 0.020 0.000 1.232 118 Y HN 0.393 nan 8.280 nan 0.000 0.501 119 V N 2.375 122.388 119.914 0.166 0.000 2.531 119 V HA 0.178 4.293 4.120 -0.009 0.000 0.301 119 V C -0.864 175.297 176.094 0.111 0.000 1.034 119 V CA -1.081 61.282 62.300 0.105 0.000 0.865 119 V CB 1.788 33.638 31.823 0.046 0.000 0.995 119 V HN 0.664 nan 8.190 nan 0.000 0.424 120 D N 4.198 124.658 120.400 0.100 0.000 2.411 120 D HA 0.336 4.971 4.640 -0.009 0.000 0.225 120 D C 0.403 176.752 176.300 0.081 0.000 1.156 120 D CA -0.046 54.007 54.000 0.089 0.000 0.874 120 D CB 1.422 42.269 40.800 0.080 0.000 1.034 120 D HN 0.509 nan 8.370 nan 0.000 0.502 121 L N 2.914 124.183 121.223 0.077 0.000 2.667 121 L HA 0.041 4.376 4.340 -0.009 0.000 0.232 121 L C 2.061 178.975 176.870 0.072 0.000 1.138 121 L CA -0.026 54.858 54.840 0.074 0.000 0.921 121 L CB 0.173 42.269 42.059 0.062 0.000 1.180 121 L HN 0.290 nan 8.230 nan 0.000 0.487 122 T N -0.716 113.882 114.554 0.074 0.000 2.635 122 T HA -0.219 4.126 4.350 -0.009 0.000 0.267 122 T C 2.118 176.856 174.700 0.063 0.000 1.040 122 T CA 2.104 64.248 62.100 0.072 0.000 1.156 122 T CB -0.086 68.826 68.868 0.073 0.000 0.863 122 T HN 0.269 nan 8.240 nan 0.000 0.430 123 S N 1.002 116.737 115.700 0.059 0.000 2.368 123 S HA 0.049 4.514 4.470 -0.009 0.000 0.224 123 S C 2.588 177.219 174.600 0.053 0.000 1.029 123 S CA 0.849 59.079 58.200 0.051 0.000 0.988 123 S CB -0.552 62.676 63.200 0.047 0.000 0.838 123 S HN 0.589 nan 8.310 nan 0.000 0.462 124 A N 0.996 123.853 122.820 0.063 0.000 1.933 124 A HA -0.054 4.261 4.320 -0.009 0.000 0.218 124 A C 2.299 179.922 177.584 0.065 0.000 1.175 124 A CA 1.426 53.504 52.037 0.070 0.000 0.628 124 A CB -0.832 18.226 19.000 0.096 0.000 0.814 124 A HN 0.347 nan 8.150 nan 0.000 0.444 125 V N 0.283 120.236 119.914 0.065 0.000 2.358 125 V HA -0.260 3.855 4.120 -0.009 0.000 0.246 125 V C 2.745 178.871 176.094 0.053 0.000 1.047 125 V CA 2.013 64.350 62.300 0.061 0.000 1.035 125 V CB -0.728 31.134 31.823 0.065 0.000 0.658 125 V HN 0.594 nan 8.190 nan 0.000 0.452 126 Q N 0.175 120.004 119.800 0.049 0.000 2.061 126 Q HA -0.233 4.102 4.340 -0.009 0.000 0.204 126 Q C 2.403 178.424 176.000 0.035 0.000 0.984 126 Q CA 2.421 58.248 55.803 0.040 0.000 0.846 126 Q CB -0.763 27.997 28.738 0.037 0.000 0.902 126 Q HN 0.842 nan 8.270 nan 0.000 0.421 127 E N 1.785 122.007 120.200 0.036 0.000 2.077 127 E HA -0.219 4.126 4.350 -0.009 0.000 0.193 127 E C 1.960 178.579 176.600 0.031 0.000 0.989 127 E CA 1.651 58.069 56.400 0.030 0.000 0.800 127 E CB -0.550 29.167 29.700 0.030 0.000 0.746 127 E HN 0.235 nan 8.360 nan 0.000 0.452 128 R N -0.005 120.519 120.500 0.039 0.000 2.092 128 R HA 0.099 4.434 4.340 -0.009 0.000 0.231 128 R C 2.350 178.671 176.300 0.035 0.000 1.119 128 R CA 1.325 57.449 56.100 0.040 0.000 0.970 128 R CB -0.703 29.628 30.300 0.052 0.000 0.864 128 R HN 0.478 nan 8.270 nan 0.000 0.440 129 L N 0.373 121.617 121.223 0.035 0.000 2.046 129 L HA -0.181 4.154 4.340 -0.009 0.000 0.208 129 L C 2.722 179.606 176.870 0.023 0.000 1.077 129 L CA 1.881 56.739 54.840 0.030 0.000 0.747 129 L CB -0.559 41.519 42.059 0.032 0.000 0.896 129 L HN 0.443 nan 8.230 nan 0.000 0.432 130 Q N 0.803 120.616 119.800 0.022 0.000 2.124 130 Q HA -0.289 4.045 4.340 -0.009 0.000 0.202 130 Q C 2.154 178.163 176.000 0.015 0.000 0.977 130 Q CA 1.938 57.751 55.803 0.017 0.000 0.850 130 Q CB 0.011 28.759 28.738 0.017 0.000 0.901 130 Q HN 0.383 nan 8.270 nan 0.000 0.429 131 K N -0.370 120.041 120.400 0.018 0.000 2.062 131 K HA -0.050 4.264 4.320 -0.009 0.000 0.205 131 K C 0.512 177.121 176.600 0.015 0.000 1.051 131 K CA 0.358 56.654 56.287 0.016 0.000 0.941 131 K CB 0.078 32.589 32.500 0.018 0.000 0.719 131 K HN 0.095 nan 8.250 nan 0.000 0.440 136 P HA 0.495 nan 4.420 nan 0.000 0.269 136 P C -0.242 177.065 177.300 0.012 0.000 1.215 136 P CA -0.205 62.895 63.100 -0.001 0.000 0.780 136 P CB 0.685 32.380 31.700 -0.009 0.000 0.898 137 I N 0.830 121.413 120.570 0.021 0.000 2.304 137 I HA 0.124 4.289 4.170 -0.009 0.000 0.291 137 I C 1.031 177.177 176.117 0.048 0.000 1.018 137 I CA -0.416 60.909 61.300 0.041 0.000 1.260 137 I CB 1.030 39.068 38.000 0.063 0.000 1.390 137 I HN 0.297 nan 8.210 nan 0.000 0.475 138 S N 4.574 120.300 115.700 0.044 0.000 2.580 138 S HA 0.357 4.821 4.470 -0.009 0.000 0.274 138 S C 1.270 175.916 174.600 0.076 0.000 1.329 138 S CA -0.070 58.157 58.200 0.046 0.000 1.036 138 S CB 1.553 64.772 63.200 0.031 0.000 0.919 138 S HN 0.724 nan 8.310 nan 0.000 0.515 139 A N 3.122 126.005 122.820 0.105 0.000 2.070 139 A HA -0.050 4.265 4.320 -0.009 0.000 0.220 139 A C 1.616 179.259 177.584 0.099 0.000 1.159 139 A CA 1.575 53.705 52.037 0.154 0.000 0.656 139 A CB -0.621 18.568 19.000 0.315 0.000 0.800 139 A HN 0.902 nan 8.150 nan 0.000 0.453 140 D N 0.050 120.494 120.400 0.074 0.000 2.264 140 D HA -0.070 4.565 4.640 -0.009 0.000 0.208 140 D C 1.585 177.907 176.300 0.037 0.000 0.966 140 D CA 0.728 54.757 54.000 0.049 0.000 0.864 140 D CB -0.150 40.672 40.800 0.038 0.000 0.933 140 D HN 0.495 nan 8.370 nan 0.000 0.499 141 L N -0.246 121.002 121.223 0.042 0.000 2.554 141 L HA 0.075 4.410 4.340 -0.009 0.000 0.226 141 L C 0.849 177.735 176.870 0.028 0.000 1.137 141 L CA 0.350 55.211 54.840 0.036 0.000 0.863 141 L CB 0.182 42.268 42.059 0.044 0.000 0.985 141 L HN -0.106 nan 8.230 nan 0.000 0.451 142 L N 0.851 122.089 121.223 0.025 0.000 2.783 142 L HA 0.223 4.558 4.340 -0.009 0.000 0.265 142 L C -1.466 175.388 176.870 -0.028 0.000 1.398 142 L CA -0.833 54.007 54.840 0.001 0.000 0.802 142 L CB 0.852 42.919 42.059 0.013 0.000 1.126 142 L HN -0.151 nan 8.230 nan 0.000 0.529 143 P HA -0.064 nan 4.420 nan 0.000 0.220 143 P C 0.877 178.135 177.300 -0.070 0.000 1.148 143 P CA 0.972 64.049 63.100 -0.038 0.000 0.803 143 P CB 0.519 32.208 31.700 -0.017 0.000 0.782 144 S N -1.655 114.006 115.700 -0.064 0.000 2.749 144 S HA 0.148 4.612 4.470 -0.009 0.000 0.246 144 S C 0.393 174.957 174.600 -0.061 0.000 1.023 144 S CA -0.141 58.024 58.200 -0.058 0.000 1.012 144 S CB 0.144 63.330 63.200 -0.024 0.000 0.942 144 S HN 0.092 nan 8.310 nan 0.000 0.531 145 T N 1.884 116.370 114.554 -0.115 0.000 2.837 145 T HA 0.478 4.823 4.350 -0.009 0.000 0.285 145 T C -0.924 173.643 174.700 -0.223 0.000 0.984 145 T CA 0.028 62.066 62.100 -0.104 0.000 1.049 145 T CB 0.550 69.359 68.868 -0.097 0.000 0.947 145 T HN 0.156 nan 8.240 nan 0.000 0.472 146 Y N 2.159 122.373 120.300 -0.144 0.000 2.387 146 Y HA 0.475 5.021 4.550 -0.007 0.000 0.336 146 Y C 0.225 175.990 175.900 -0.225 0.000 1.067 146 Y CA -1.283 56.720 58.100 -0.161 0.000 1.114 146 Y CB 1.087 39.466 38.460 -0.134 0.000 1.208 146 Y HN 0.375 nan 8.280 nan 0.000 0.458 147 I N 3.089 123.585 120.570 -0.124 0.000 2.306 147 I HA 0.138 4.302 4.170 -0.009 0.000 0.288 147 I C 0.036 176.056 176.117 -0.161 0.000 1.036 147 I CA -0.951 60.175 61.300 -0.291 0.000 1.221 147 I CB 0.670 38.419 38.000 -0.418 0.000 1.385 147 I HN 0.625 nan 8.210 nan 0.000 0.472 148 E N 4.660 124.761 120.200 -0.165 0.000 2.465 148 E HA 0.316 4.661 4.350 -0.009 0.000 0.260 148 E C 1.201 177.748 176.600 -0.088 0.000 0.980 148 E CA 1.248 57.586 56.400 -0.103 0.000 0.927 148 E CB 0.405 30.040 29.700 -0.109 0.000 0.934 148 E HN 0.847 nan 8.360 nan 0.000 0.459 149 G N 3.366 112.137 108.800 -0.048 0.000 2.234 149 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.235 149 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.235 149 G C -0.024 174.876 174.900 -0.000 0.000 0.997 149 G CA 0.175 45.260 45.100 -0.026 0.000 0.623 149 G HN 0.451 nan 8.290 nan 0.000 0.514 150 L N 1.952 123.176 121.223 0.002 0.000 2.319 150 L HA 0.608 4.943 4.340 -0.009 0.000 0.267 150 L C -1.836 175.043 176.870 0.015 0.000 1.011 150 L CA -2.421 52.434 54.840 0.025 0.000 0.818 150 L CB 2.042 44.135 42.059 0.056 0.000 1.316 150 L HN -0.033 nan 8.230 nan 0.000 0.432 151 P HA 0.237 nan 4.420 nan 0.000 0.276 151 P C -1.572 175.744 177.300 0.026 0.000 1.252 151 P CA -0.465 62.651 63.100 0.026 0.000 0.802 151 P CB 1.266 32.975 31.700 0.015 0.000 1.035 152 Q N -0.486 119.335 119.800 0.034 0.000 2.456 152 Q HA 0.628 4.963 4.340 -0.009 0.000 0.283 152 Q C -0.303 175.713 176.000 0.026 0.000 1.084 152 Q CA -0.720 55.098 55.803 0.026 0.000 0.801 152 Q CB 2.533 31.287 28.738 0.027 0.000 1.434 152 Q HN 0.910 nan 8.270 nan 0.000 0.419 160 T N -0.003 114.552 114.554 0.001 0.000 3.113 160 T HA 0.052 4.397 4.350 -0.009 0.000 0.263 160 T C 2.109 176.809 174.700 -0.000 0.000 1.143 160 T CA 1.595 63.693 62.100 -0.003 0.000 1.090 160 T CB -0.558 68.310 68.868 0.001 0.000 0.922 160 T HN 1.088 nan 8.240 nan 0.000 0.521 161 V N -1.879 118.036 119.914 0.001 0.000 3.141 161 V HA 0.151 4.266 4.120 -0.009 0.000 0.265 161 V C 0.641 176.735 176.094 0.001 0.000 1.126 161 V CA 0.193 62.494 62.300 0.001 0.000 1.141 161 V CB -1.064 30.759 31.823 0.001 0.000 0.743 161 V HN 0.516 nan 8.190 nan 0.000 0.492 162 Q N -0.321 119.479 119.800 0.000 0.000 2.345 162 Q HA 0.394 4.729 4.340 -0.009 0.000 0.268 162 Q C 0.448 176.452 176.000 0.006 0.000 1.054 162 Q CA -0.666 55.138 55.803 0.002 0.000 0.835 162 Q CB 2.513 31.251 28.738 -0.000 0.000 1.339 162 Q HN 0.139 nan 8.270 nan 0.000 0.447 163 K N 1.143 121.554 120.400 0.019 0.000 2.097 163 K HA -0.237 4.078 4.320 -0.009 0.000 0.206 163 K C 1.551 178.177 176.600 0.043 0.000 1.049 163 K CA 1.694 58.012 56.287 0.052 0.000 0.933 163 K CB 0.297 32.840 32.500 0.072 0.000 0.717 163 K HN 0.515 nan 8.250 nan 0.000 0.442 164 E N -0.233 119.967 120.200 -0.000 0.000 2.150 164 E HA -0.085 4.260 4.350 -0.009 0.000 0.193 164 E C 1.685 178.218 176.600 -0.112 0.000 0.985 164 E CA 1.461 57.823 56.400 -0.063 0.000 0.814 164 E CB -0.326 29.345 29.700 -0.050 0.000 0.752 164 E HN 0.376 nan 8.360 nan 0.000 0.466 165 G N 0.299 109.058 108.800 -0.069 0.000 2.402 165 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.216 165 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.216 165 G C 1.576 176.411 174.900 -0.109 0.000 1.162 165 G CA 0.972 46.025 45.100 -0.079 0.000 0.777 165 G HN 0.299 nan 8.290 nan 0.000 0.539 166 M N 0.294 119.854 119.600 -0.067 0.000 2.117 166 M HA 0.078 4.552 4.480 -0.009 0.000 0.262 166 M C 2.407 178.634 176.300 -0.123 0.000 1.065 166 M CA 1.438 56.707 55.300 -0.052 0.000 1.114 166 M CB -0.289 32.323 32.600 0.019 0.000 1.361 166 M HN 0.244 nan 8.290 nan 0.000 0.408 167 R N -0.114 120.266 120.500 -0.200 0.000 2.073 167 R HA -0.188 4.147 4.340 -0.009 0.000 0.234 167 R C 2.027 178.037 176.300 -0.484 0.000 1.134 167 R CA 1.911 57.718 56.100 -0.488 0.000 0.952 167 R CB -0.174 29.582 30.300 -0.905 0.000 0.850 167 R HN 0.371 nan 8.270 nan 0.000 0.433 168 K N -0.148 119.954 120.400 -0.496 0.000 2.057 168 K HA -0.138 4.177 4.320 -0.009 0.000 0.207 168 K C 2.307 178.270 176.600 -1.061 0.000 1.049 168 K CA 1.298 57.087 56.287 -0.831 0.000 0.931 168 K CB -0.049 32.004 32.500 -0.745 0.000 0.714 168 K HN 0.203 nan 8.250 nan 0.000 0.440 169 Q N -0.083 119.395 119.800 -0.536 0.000 2.084 169 Q HA -0.106 4.228 4.340 -0.009 0.000 0.202 169 Q C 2.324 178.242 176.000 -0.137 0.000 0.978 169 Q CA 1.799 57.454 55.803 -0.247 0.000 0.844 169 Q CB -0.573 28.120 28.738 -0.075 0.000 0.898 169 Q HN 0.491 nan 8.270 nan 0.000 0.426 170 G N 0.988 109.697 108.800 -0.153 0.000 2.402 170 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.216 170 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.216 170 G C 1.494 176.383 174.900 -0.018 0.000 1.162 170 G CA 0.715 45.782 45.100 -0.055 0.000 0.777 170 G HN 0.317 nan 8.290 nan 0.000 0.539 171 L N -0.105 121.032 121.223 -0.144 0.000 2.046 171 L HA 0.076 4.410 4.340 -0.009 0.000 0.208 171 L C 2.505 179.500 176.870 0.209 0.000 1.077 171 L CA 1.463 56.288 54.840 -0.026 0.000 0.747 171 L CB -0.605 41.358 42.059 -0.160 0.000 0.896 171 L HN 0.157 nan 8.230 nan 0.000 0.432 172 F N 0.018 120.003 119.950 0.059 0.000 2.102 172 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 172 F C 2.638 178.483 175.800 0.075 0.000 1.105 172 F CA 1.291 59.324 58.000 0.054 0.000 1.239 172 F CB -1.437 37.577 39.000 0.024 0.000 0.991 172 F HN 0.242 nan 8.300 nan 0.000 0.474 173 Q N -0.909 119.057 119.800 0.276 0.000 2.096 173 Q HA -0.261 4.074 4.340 -0.009 0.000 0.204 173 Q C 2.318 178.444 176.000 0.209 0.000 0.982 173 Q CA 1.697 57.616 55.803 0.193 0.000 0.850 173 Q CB -0.687 28.143 28.738 0.153 0.000 0.901 173 Q HN 0.616 nan 8.270 nan 0.000 0.422 174 W N 1.403 122.735 121.300 0.052 0.000 2.354 174 W HA -0.186 4.468 4.660 -0.010 0.000 0.315 174 W C 1.525 178.070 176.519 0.043 0.000 1.206 174 W CA 1.159 58.526 57.345 0.036 0.000 1.290 174 W CB -0.209 29.263 29.460 0.021 0.000 1.152 174 W HN 0.145 nan 8.180 nan 0.000 0.489 175 L N 0.559 121.898 121.223 0.194 0.000 2.093 175 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 175 L C 2.233 179.085 176.870 -0.029 0.000 1.085 175 L CA 1.458 56.330 54.840 0.053 0.000 0.755 175 L CB -1.041 41.120 42.059 0.170 0.000 0.904 175 L HN -0.155 nan 8.230 nan 0.000 0.435 176 D N -0.296 120.114 120.400 0.017 0.000 2.182 176 D HA -0.140 4.495 4.640 -0.009 0.000 0.201 176 D C 2.339 178.599 176.300 -0.067 0.000 0.986 176 D CA 1.309 55.298 54.000 -0.019 0.000 0.847 176 D CB 0.040 40.846 40.800 0.010 0.000 0.942 176 D HN 0.182 nan 8.370 nan 0.000 0.467 177 S N 0.067 115.703 115.700 -0.106 0.000 2.414 177 S HA 0.051 4.516 4.470 -0.009 0.000 0.227 177 S C 2.106 176.563 174.600 -0.239 0.000 1.022 177 S CA -0.010 58.095 58.200 -0.159 0.000 0.958 177 S CB 0.162 63.259 63.200 -0.171 0.000 0.797 177 S HN 0.235 nan 8.310 nan 0.000 0.493 178 L N 1.549 122.570 121.223 -0.337 0.000 1.989 178 L HA -0.192 4.143 4.340 -0.009 0.000 0.211 178 L C 2.901 179.670 176.870 -0.168 0.000 1.071 178 L CA 1.637 56.288 54.840 -0.315 0.000 0.749 178 L CB -0.637 41.234 42.059 -0.314 0.000 0.890 178 L HN 0.422 nan 8.230 nan 0.000 0.431 179 Q N 0.061 119.784 119.800 -0.128 0.000 2.135 179 Q HA -0.254 4.081 4.340 -0.009 0.000 0.204 179 Q C 2.226 178.183 176.000 -0.071 0.000 0.981 179 Q CA 1.555 57.310 55.803 -0.079 0.000 0.856 179 Q CB -0.024 28.677 28.738 -0.061 0.000 0.902 179 Q HN 0.515 nan 8.270 nan 0.000 0.425 180 I N 0.341 120.864 120.570 -0.080 0.000 3.001 180 I HA -0.196 3.969 4.170 -0.009 0.000 0.268 180 I C 0.482 176.560 176.117 -0.065 0.000 1.267 180 I CA 1.143 62.404 61.300 -0.065 0.000 1.472 180 I CB 0.024 37.986 38.000 -0.063 0.000 1.089 180 I HN 0.470 nan 8.210 nan 0.000 0.468 181 D N 0.179 120.531 120.400 -0.081 0.000 2.954 181 D HA -0.188 4.447 4.640 -0.009 0.000 0.200 181 D C 0.663 176.916 176.300 -0.079 0.000 1.022 181 D CA 0.626 54.583 54.000 -0.072 0.000 1.003 181 D CB -1.283 39.486 40.800 -0.051 0.000 1.073 181 D HN 0.283 nan 8.370 nan 0.000 0.438 182 N N 0.136 118.779 118.700 -0.096 0.000 2.457 182 N HA 0.127 4.862 4.740 -0.009 0.000 0.180 182 N C 1.141 176.585 175.510 -0.110 0.000 1.050 182 N CA 0.545 53.542 53.050 -0.089 0.000 0.906 182 N CB 0.220 38.657 38.487 -0.083 0.000 0.968 182 N HN 0.477 nan 8.380 nan 0.000 0.445 183 L N -0.478 120.648 121.223 -0.163 0.000 2.635 183 L HA 0.336 4.670 4.340 -0.009 0.000 0.250 183 L C 0.940 177.746 176.870 -0.106 0.000 1.117 183 L CA -0.715 54.017 54.840 -0.179 0.000 0.834 183 L CB 0.641 42.477 42.059 -0.372 0.000 1.544 183 L HN 0.007 nan 8.230 nan 0.000 0.511 184 T N -4.123 110.389 114.554 -0.071 0.000 2.936 184 T HA 0.146 4.491 4.350 -0.009 0.000 0.282 184 T C 0.871 175.565 174.700 -0.011 0.000 1.003 184 T CA -0.284 61.800 62.100 -0.026 0.000 1.005 184 T CB 1.553 70.426 68.868 0.009 0.000 1.097 184 T HN 0.459 nan 8.240 nan 0.000 0.532 185 S N 0.840 116.540 115.700 -0.001 0.000 2.368 185 S HA -0.001 4.464 4.470 -0.009 0.000 0.225 185 S C -0.810 173.825 174.600 0.059 0.000 1.030 185 S CA 1.185 59.394 58.200 0.015 0.000 0.999 185 S CB -1.444 61.760 63.200 0.008 0.000 0.844 185 S HN 0.652 nan 8.310 nan 0.000 0.459 186 P HA -0.032 nan 4.420 nan 0.000 0.216 186 P C 0.785 178.244 177.300 0.265 0.000 1.153 186 P CA 1.182 64.394 63.100 0.187 0.000 0.848 186 P CB -0.125 31.636 31.700 0.102 0.000 0.787 187 D N -0.981 119.544 120.400 0.207 0.000 2.144 187 D HA -0.129 4.505 4.640 -0.009 0.000 0.199 187 D C 1.837 178.269 176.300 0.220 0.000 0.984 187 D CA 0.876 55.036 54.000 0.266 0.000 0.834 187 D CB -0.803 40.026 40.800 0.048 0.000 0.955 187 D HN 0.046 nan 8.370 nan 0.000 0.465 188 L N 0.960 122.237 121.223 0.091 0.000 2.056 188 L HA -0.153 4.182 4.340 -0.009 0.000 0.207 188 L C 2.036 178.974 176.870 0.113 0.000 1.078 188 L CA 1.670 56.553 54.840 0.073 0.000 0.749 188 L CB -0.550 41.522 42.059 0.021 0.000 0.901 188 L HN -0.023 nan 8.230 nan 0.000 0.433 189 Q N -0.691 119.181 119.800 0.119 0.000 2.124 189 Q HA -0.186 4.149 4.340 -0.009 0.000 0.202 189 Q C 2.304 178.366 176.000 0.103 0.000 0.977 189 Q CA 1.777 57.647 55.803 0.111 0.000 0.850 189 Q CB -0.290 28.525 28.738 0.128 0.000 0.901 189 Q HN 0.534 nan 8.270 nan 0.000 0.429 190 L N 0.070 121.362 121.223 0.115 0.000 2.046 190 L HA -0.182 4.152 4.340 -0.009 0.000 0.208 190 L C 2.390 179.316 176.870 0.093 0.000 1.077 190 L CA 1.258 56.125 54.840 0.045 0.000 0.747 190 L CB -0.681 41.381 42.059 0.005 0.000 0.896 190 L HN 0.277 nan 8.230 nan 0.000 0.432 191 T N -0.551 114.125 114.554 0.204 0.000 2.708 191 T HA -0.152 4.193 4.350 -0.009 0.000 0.266 191 T C 1.996 176.772 174.700 0.126 0.000 1.037 191 T CA 1.326 63.562 62.100 0.228 0.000 1.146 191 T CB -0.234 68.840 68.868 0.344 0.000 0.865 191 T HN 0.062 nan 8.240 nan 0.000 0.435 192 V N 1.463 121.439 119.914 0.104 0.000 2.407 192 V HA -0.092 4.022 4.120 -0.009 0.000 0.248 192 V C 2.873 179.003 176.094 0.061 0.000 1.055 192 V CA 1.875 64.220 62.300 0.076 0.000 1.049 192 V CB -1.388 30.476 31.823 0.069 0.000 0.662 192 V HN 0.602 nan 8.190 nan 0.000 0.455 193 G N -0.211 108.622 108.800 0.054 0.000 2.440 193 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.218 193 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.218 193 G C 1.744 176.651 174.900 0.012 0.000 1.154 193 G CA 1.066 46.186 45.100 0.032 0.000 0.767 193 G HN 0.614 nan 8.290 nan 0.000 0.552 194 A N -0.024 122.802 122.820 0.010 0.000 1.969 194 A HA 0.143 4.458 4.320 -0.009 0.000 0.218 194 A C 2.588 180.170 177.584 -0.003 0.000 1.169 194 A CA 1.642 53.672 52.037 -0.012 0.000 0.635 194 A CB -0.461 18.525 19.000 -0.024 0.000 0.810 194 A HN 0.248 nan 8.150 nan 0.000 0.445 195 V N 0.351 120.280 119.914 0.025 0.000 2.295 195 V HA -0.278 3.836 4.120 -0.009 0.000 0.246 195 V C 2.416 178.524 176.094 0.023 0.000 1.049 195 V CA 2.096 64.414 62.300 0.030 0.000 1.024 195 V CB -0.669 31.183 31.823 0.049 0.000 0.648 195 V HN 0.589 nan 8.190 nan 0.000 0.447 196 I N -0.313 120.276 120.570 0.032 0.000 2.226 196 I HA -0.209 3.956 4.170 -0.009 0.000 0.245 196 I C 2.353 178.432 176.117 -0.064 0.000 1.100 196 I CA 1.224 62.547 61.300 0.038 0.000 1.374 196 I CB -0.446 37.599 38.000 0.074 0.000 1.057 196 I HN 0.154 nan 8.210 nan 0.000 0.413 197 V N 0.582 120.450 119.914 -0.077 0.000 2.407 197 V HA -0.218 3.896 4.120 -0.009 0.000 0.248 197 V C 2.479 178.495 176.094 -0.130 0.000 1.055 197 V CA 1.601 63.821 62.300 -0.134 0.000 1.049 197 V CB -0.632 31.135 31.823 -0.094 0.000 0.662 197 V HN 0.404 nan 8.190 nan 0.000 0.455 198 E N 0.271 120.427 120.200 -0.073 0.000 2.058 198 E HA -0.254 4.090 4.350 -0.009 0.000 0.194 198 E C 2.198 178.763 176.600 -0.059 0.000 0.997 198 E CA 1.566 57.934 56.400 -0.053 0.000 0.801 198 E CB -0.175 29.512 29.700 -0.021 0.000 0.746 198 E HN 0.728 nan 8.360 nan 0.000 0.450 199 E N 0.506 120.679 120.200 -0.045 0.000 2.077 199 E HA -0.160 4.184 4.350 -0.009 0.000 0.193 199 E C 2.111 178.635 176.600 -0.128 0.000 0.989 199 E CA 0.913 57.316 56.400 0.004 0.000 0.800 199 E CB -0.168 29.613 29.700 0.134 0.000 0.746 199 E HN 0.174 nan 8.360 nan 0.000 0.452 200 M N 0.671 119.990 119.600 -0.468 0.000 2.086 200 M HA -0.173 4.302 4.480 -0.009 0.000 0.261 200 M C 2.165 178.270 176.300 -0.325 0.000 1.067 200 M CA 1.587 56.386 55.300 -0.836 0.000 1.116 200 M CB 0.103 32.150 32.600 -0.922 0.000 1.348 200 M HN -0.084 nan 8.290 nan 0.000 0.407 201 R N -0.151 120.227 120.500 -0.203 0.000 2.115 201 R HA -0.068 4.267 4.340 -0.009 0.000 0.230 201 R C 2.240 178.511 176.300 -0.048 0.000 1.111 201 R CA 1.292 57.331 56.100 -0.102 0.000 0.976 201 R CB -0.517 29.735 30.300 -0.080 0.000 0.870 201 R HN 0.481 nan 8.270 nan 0.000 0.445 202 A N 1.317 124.114 122.820 -0.038 0.000 1.902 202 A HA -0.097 4.218 4.320 -0.009 0.000 0.217 202 A C 2.376 179.973 177.584 0.022 0.000 1.181 202 A CA 1.619 53.657 52.037 0.000 0.000 0.623 202 A CB -0.602 18.406 19.000 0.014 0.000 0.818 202 A HN 0.378 nan 8.150 nan 0.000 0.443 203 A N -0.081 122.765 122.820 0.043 0.000 1.902 203 A HA -0.083 4.232 4.320 -0.009 0.000 0.217 203 A C 2.120 179.740 177.584 0.059 0.000 1.181 203 A CA 1.529 53.623 52.037 0.094 0.000 0.623 203 A CB -0.603 18.539 19.000 0.237 0.000 0.818 203 A HN 0.503 nan 8.150 nan 0.000 0.443 204 I N -0.818 119.770 120.570 0.030 0.000 2.179 204 I HA -0.254 3.910 4.170 -0.009 0.000 0.242 204 I C 2.599 178.734 176.117 0.030 0.000 1.088 204 I CA 1.835 63.159 61.300 0.040 0.000 1.357 204 I CB -0.315 37.707 38.000 0.036 0.000 1.051 204 I HN 0.514 nan 8.210 nan 0.000 0.409 205 E N 1.108 121.323 120.200 0.026 0.000 2.077 205 E HA -0.269 4.075 4.350 -0.009 0.000 0.193 205 E C 2.417 179.008 176.600 -0.016 0.000 0.989 205 E CA 1.016 57.426 56.400 0.017 0.000 0.800 205 E CB -0.004 29.711 29.700 0.024 0.000 0.746 205 E HN 0.265 nan 8.360 nan 0.000 0.452 206 R N 0.486 120.984 120.500 -0.004 0.000 2.081 206 R HA -0.155 4.179 4.340 -0.009 0.000 0.235 206 R C 1.603 177.885 176.300 -0.030 0.000 1.131 206 R CA 1.892 57.986 56.100 -0.010 0.000 0.960 206 R CB -0.006 30.300 30.300 0.010 0.000 0.856 206 R HN 0.215 nan 8.270 nan 0.000 0.436 207 E N -1.257 118.928 120.200 -0.025 0.000 2.447 207 E HA -0.029 4.315 4.350 -0.009 0.000 0.195 207 E C 1.211 177.753 176.600 -0.098 0.000 1.028 207 E CA 1.194 57.572 56.400 -0.038 0.000 0.876 207 E CB 0.712 30.413 29.700 0.002 0.000 0.885 207 E HN 0.524 nan 8.360 nan 0.000 0.500 208 T N -4.731 109.723 114.554 -0.167 0.000 2.980 208 T HA 0.305 4.650 4.350 -0.009 0.000 0.252 208 T C 1.600 175.918 174.700 -0.638 0.000 0.962 208 T CA 0.457 62.318 62.100 -0.398 0.000 0.932 208 T CB 0.928 69.550 68.868 -0.410 0.000 1.188 208 T HN 0.172 nan 8.240 nan 0.000 0.500 209 G N 1.241 109.834 108.800 -0.346 0.000 2.175 209 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.244 209 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.244 209 G C -0.030 174.828 174.900 -0.071 0.000 0.982 209 G CA -0.108 44.855 45.100 -0.229 0.000 0.641 209 G HN 0.621 nan 8.290 nan 0.000 0.527 210 F N 1.414 121.411 119.950 0.078 0.000 2.384 210 F HA 0.555 5.076 4.527 -0.009 0.000 0.338 210 F C 1.052 176.894 175.800 0.070 0.000 1.103 210 F CA -0.844 57.220 58.000 0.107 0.000 1.157 210 F CB 0.870 39.979 39.000 0.182 0.000 1.167 210 F HN 0.015 nan 8.300 nan 0.000 0.529 211 Q N 2.277 122.240 119.800 0.271 0.000 2.214 211 Q HA 0.582 4.917 4.340 -0.009 0.000 0.251 211 Q C -0.722 175.338 176.000 0.101 0.000 0.936 211 Q CA -0.811 55.072 55.803 0.132 0.000 0.894 211 Q CB 2.204 30.987 28.738 0.076 0.000 1.252 211 Q HN 0.861 nan 8.270 nan 0.000 0.448 212 C N -1.508 117.814 119.300 0.036 0.000 3.323 212 C HA 0.862 5.316 4.460 -0.009 0.000 0.324 212 C C -0.403 174.565 174.990 -0.036 0.000 1.428 212 C CA -0.775 58.240 59.018 -0.004 0.000 1.368 212 C CB 1.593 29.320 27.740 -0.022 0.000 1.731 212 C HN 0.764 nan 8.230 nan 0.000 0.455 213 S N -0.236 115.432 115.700 -0.053 0.000 2.677 213 S HA 1.001 5.466 4.470 -0.009 0.000 0.304 213 S C -0.351 174.206 174.600 -0.073 0.000 1.108 213 S CA 0.016 58.178 58.200 -0.062 0.000 0.944 213 S CB 1.700 64.861 63.200 -0.065 0.000 1.127 213 S HN 1.741 nan 8.310 nan 0.000 0.511 214 A N 0.180 122.958 122.820 -0.070 0.000 2.606 214 A HA 0.849 5.164 4.320 -0.009 0.000 0.293 214 A C -0.549 176.995 177.584 -0.067 0.000 1.082 214 A CA -0.536 51.454 52.037 -0.079 0.000 0.685 214 A CB 1.355 20.305 19.000 -0.084 0.000 1.284 214 A HN 1.003 nan 8.150 nan 0.000 0.408 215 G N -0.070 108.691 108.800 -0.065 0.000 2.513 215 G HA2 0.622 4.577 3.960 -0.009 0.000 0.317 215 G HA3 0.622 4.577 3.960 -0.009 0.000 0.317 215 G C -1.359 173.514 174.900 -0.045 0.000 1.277 215 G CA -0.417 44.653 45.100 -0.051 0.000 0.955 215 G HN 0.544 nan 8.290 nan 0.000 0.484 216 I N 1.328 121.861 120.570 -0.061 0.000 2.418 216 I HA 0.657 4.821 4.170 -0.009 0.000 0.287 216 I C 0.281 176.337 176.117 -0.101 0.000 1.008 216 I CA -0.235 61.024 61.300 -0.069 0.000 1.104 216 I CB 1.879 39.831 38.000 -0.080 0.000 1.264 216 I HN 0.514 nan 8.210 nan 0.000 0.438 217 S N 2.264 117.906 115.700 -0.097 0.000 2.873 217 S HA 0.437 4.902 4.470 -0.009 0.000 0.303 217 S C 0.117 174.612 174.600 -0.175 0.000 1.222 217 S CA -0.459 57.646 58.200 -0.160 0.000 0.923 217 S CB 0.799 63.965 63.200 -0.056 0.000 1.286 217 S HN 0.646 nan 8.310 nan 0.000 0.571 218 H N 0.962 120.060 119.070 0.046 0.000 2.539 218 H HA 0.310 4.860 4.556 -0.009 0.000 0.269 218 H C -0.059 175.298 175.328 0.048 0.000 0.980 218 H CA 0.656 56.735 56.048 0.051 0.000 1.152 218 H CB -0.151 29.643 29.762 0.053 0.000 1.407 218 H HN 0.568 nan 8.280 nan 0.000 0.564 219 N N -1.393 117.387 118.700 0.133 0.000 3.020 219 N HA 0.102 4.837 4.740 -0.009 0.000 0.248 219 N C 0.218 175.780 175.510 0.086 0.000 1.480 219 N CA -0.758 52.347 53.050 0.092 0.000 0.874 219 N CB 1.354 39.877 38.487 0.060 0.000 1.433 219 N HN -0.317 nan 8.380 nan 0.000 0.530 220 K N -0.434 119.985 120.400 0.031 0.000 2.057 220 K HA -0.017 4.297 4.320 -0.009 0.000 0.206 220 K C 1.365 178.057 176.600 0.154 0.000 1.050 220 K CA 1.429 57.712 56.287 -0.008 0.000 0.935 220 K CB -0.348 31.874 32.500 -0.463 0.000 0.715 220 K HN 0.327 nan 8.250 nan 0.000 0.439 221 V N 1.844 121.836 119.914 0.129 0.000 2.295 221 V HA -0.240 3.874 4.120 -0.009 0.000 0.246 221 V C 2.180 178.374 176.094 0.167 0.000 1.049 221 V CA 1.648 64.056 62.300 0.181 0.000 1.024 221 V CB -0.374 31.572 31.823 0.205 0.000 0.648 221 V HN 0.290 nan 8.190 nan 0.000 0.447 222 L N -0.258 121.044 121.223 0.132 0.000 2.093 222 L HA -0.099 4.235 4.340 -0.009 0.000 0.208 222 L C 2.696 179.616 176.870 0.084 0.000 1.085 222 L CA 1.337 56.238 54.840 0.102 0.000 0.755 222 L CB -0.750 41.338 42.059 0.048 0.000 0.904 222 L HN 0.367 nan 8.230 nan 0.000 0.435 223 A N 0.302 123.188 122.820 0.110 0.000 1.902 223 A HA -0.249 4.066 4.320 -0.009 0.000 0.217 223 A C 2.296 179.934 177.584 0.089 0.000 1.181 223 A CA 1.962 54.057 52.037 0.097 0.000 0.623 223 A CB -0.347 18.749 19.000 0.159 0.000 0.818 223 A HN 0.221 nan 8.150 nan 0.000 0.443 224 K N -0.273 120.224 120.400 0.162 0.000 2.057 224 K HA -0.076 4.239 4.320 -0.009 0.000 0.206 224 K C 1.737 178.374 176.600 0.060 0.000 1.050 224 K CA 1.490 57.842 56.287 0.108 0.000 0.935 224 K CB -0.647 31.972 32.500 0.199 0.000 0.715 224 K HN 0.300 nan 8.250 nan 0.000 0.439 225 L N 0.575 121.848 121.223 0.083 0.000 2.017 225 L HA -0.018 4.317 4.340 -0.009 0.000 0.208 225 L C 2.138 179.023 176.870 0.026 0.000 1.073 225 L CA 2.248 57.127 54.840 0.064 0.000 0.745 225 L CB -1.107 41.019 42.059 0.112 0.000 0.894 225 L HN 0.246 nan 8.230 nan 0.000 0.432 226 A N -1.371 121.458 122.820 0.016 0.000 1.940 226 A HA -0.300 4.015 4.320 -0.009 0.000 0.219 226 A C 2.544 180.103 177.584 -0.042 0.000 1.176 226 A CA 1.770 53.793 52.037 -0.024 0.000 0.631 226 A CB -1.666 17.312 19.000 -0.037 0.000 0.814 226 A HN 0.697 nan 8.150 nan 0.000 0.446 227 C N -0.609 118.669 119.300 -0.035 0.000 2.413 227 C HA -0.034 4.421 4.460 -0.009 0.000 0.276 227 C C 2.842 177.800 174.990 -0.053 0.000 1.236 227 C CA 1.338 60.325 59.018 -0.052 0.000 1.735 227 C CB -1.535 26.166 27.740 -0.064 0.000 2.031 227 C HN 0.614 nan 8.230 nan 0.000 0.474 228 G N -0.284 108.493 108.800 -0.039 0.000 2.650 228 G HA2 0.024 3.979 3.960 -0.009 0.000 0.214 228 G HA3 0.024 3.979 3.960 -0.009 0.000 0.214 228 G C 1.521 176.387 174.900 -0.055 0.000 1.136 228 G CA 0.328 45.407 45.100 -0.035 0.000 0.789 228 G HN 0.602 nan 8.290 nan 0.000 0.536 229 L N -0.051 121.126 121.223 -0.077 0.000 2.141 229 L HA 0.044 4.379 4.340 -0.009 0.000 0.209 229 L C 1.333 178.089 176.870 -0.190 0.000 1.094 229 L CA 0.792 55.563 54.840 -0.114 0.000 0.763 229 L CB -0.046 41.944 42.059 -0.114 0.000 0.908 229 L HN 0.156 nan 8.230 nan 0.000 0.437 230 N N -0.555 118.017 118.700 -0.213 0.000 2.377 230 N HA 0.132 4.867 4.740 -0.009 0.000 0.259 230 N C -0.389 175.001 175.510 -0.199 0.000 1.332 230 N CA -0.031 52.827 53.050 -0.319 0.000 0.877 230 N CB 0.872 38.999 38.487 -0.600 0.000 1.299 230 N HN 0.191 nan 8.380 nan 0.000 0.501 231 K N 2.011 122.336 120.400 -0.126 0.000 2.414 231 K HA 0.154 4.468 4.320 -0.009 0.000 0.272 231 K C -2.016 174.459 176.600 -0.209 0.000 0.993 231 K CA -0.594 55.617 56.287 -0.127 0.000 0.964 231 K CB 0.465 32.961 32.500 -0.007 0.000 0.925 231 K HN 0.095 nan 8.250 nan 0.000 0.487 232 P HA 0.158 nan 4.420 nan 0.000 0.285 232 P C -0.856 176.299 177.300 -0.242 0.000 1.285 232 P CA -0.492 62.325 63.100 -0.471 0.000 0.854 232 P CB 0.609 31.703 31.700 -1.010 0.000 1.180 233 N N -0.536 118.065 118.700 -0.164 0.000 2.721 233 N HA -0.164 4.571 4.740 -0.009 0.000 0.249 233 N C -0.825 174.658 175.510 -0.045 0.000 1.072 233 N CA 0.868 53.868 53.050 -0.084 0.000 0.710 233 N CB -0.679 37.761 38.487 -0.078 0.000 0.993 233 N HN 0.375 nan 8.380 nan 0.000 0.547 234 R N -0.100 120.378 120.500 -0.038 0.000 2.799 234 R HA 0.442 4.776 4.340 -0.009 0.000 0.270 234 R C -0.399 175.904 176.300 0.004 0.000 1.010 234 R CA -0.638 55.476 56.100 0.023 0.000 0.916 234 R CB 1.370 31.732 30.300 0.103 0.000 1.228 234 R HN 0.516 nan 8.270 nan 0.000 0.469 235 Q N -0.184 119.636 119.800 0.033 0.000 2.413 235 Q HA 0.711 5.046 4.340 -0.009 0.000 0.276 235 Q C -1.112 174.902 176.000 0.023 0.000 1.099 235 Q CA -0.843 54.957 55.803 -0.004 0.000 0.814 235 Q CB 2.444 31.162 28.738 -0.033 0.000 1.379 235 Q HN 0.382 nan 8.270 nan 0.000 0.436 236 T N 2.022 116.561 114.554 -0.025 0.000 2.881 236 T HA 0.424 4.769 4.350 -0.009 0.000 0.290 236 T C -1.048 173.595 174.700 -0.094 0.000 1.000 236 T CA -0.693 61.385 62.100 -0.037 0.000 0.978 236 T CB 1.178 70.010 68.868 -0.060 0.000 0.997 236 T HN 0.590 nan 8.240 nan 0.000 0.443 237 L N 3.995 125.124 121.223 -0.156 0.000 2.272 237 L HA 0.686 5.020 4.340 -0.009 0.000 0.289 237 L C -1.055 175.665 176.870 -0.249 0.000 1.032 237 L CA -0.626 54.077 54.840 -0.228 0.000 0.810 237 L CB 0.604 42.450 42.059 -0.354 0.000 1.205 237 L HN 0.406 nan 8.230 nan 0.000 0.422 238 V N 4.783 124.584 119.914 -0.187 0.000 2.313 238 V HA 0.309 4.424 4.120 -0.009 0.000 0.278 238 V C 0.333 176.344 176.094 -0.139 0.000 1.017 238 V CA -0.419 61.784 62.300 -0.160 0.000 0.823 238 V CB 1.326 33.084 31.823 -0.107 0.000 1.010 238 V HN 0.924 nan 8.190 nan 0.000 0.443 239 S N 2.474 118.101 115.700 -0.121 0.000 2.632 239 S HA 0.226 4.691 4.470 -0.009 0.000 0.267 239 S C 1.134 175.795 174.600 0.103 0.000 1.276 239 S CA -0.111 58.115 58.200 0.044 0.000 0.998 239 S CB 0.916 64.218 63.200 0.170 0.000 0.953 239 S HN 0.786 nan 8.310 nan 0.000 0.547 240 H N 1.519 120.686 119.070 0.162 0.000 2.387 240 H HA 0.013 4.564 4.556 -0.009 0.000 0.299 240 H C 2.079 177.405 175.328 -0.004 0.000 1.099 240 H CA 2.199 58.291 56.048 0.074 0.000 1.315 240 H CB -0.844 28.956 29.762 0.063 0.000 1.380 240 H HN 0.772 nan 8.280 nan 0.000 0.513 241 G N -0.956 107.894 108.800 0.083 0.000 2.443 241 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.219 241 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.219 241 G C 1.835 176.695 174.900 -0.066 0.000 1.131 241 G CA 0.918 46.025 45.100 0.012 0.000 0.775 241 G HN 0.573 nan 8.290 nan 0.000 0.547 242 S N 0.030 115.686 115.700 -0.073 0.000 2.522 242 S HA 0.036 4.501 4.470 -0.009 0.000 0.227 242 S C 2.152 176.630 174.600 -0.203 0.000 0.986 242 S CA 0.869 59.005 58.200 -0.107 0.000 0.929 242 S CB 0.058 63.196 63.200 -0.103 0.000 0.769 242 S HN 0.076 nan 8.310 nan 0.000 0.529 243 V N 3.019 122.736 119.914 -0.329 0.000 2.295 243 V HA -0.047 4.068 4.120 -0.009 0.000 0.246 243 V C -0.268 175.573 176.094 -0.422 0.000 1.049 243 V CA 1.787 63.753 62.300 -0.557 0.000 1.024 243 V CB -1.745 29.631 31.823 -0.745 0.000 0.648 243 V HN 0.386 nan 8.190 nan 0.000 0.447 244 P HA -0.174 nan 4.420 nan 0.000 0.215 244 P C 1.837 179.095 177.300 -0.070 0.000 1.157 244 P CA 1.408 64.426 63.100 -0.136 0.000 0.874 244 P CB -0.085 31.550 31.700 -0.107 0.000 0.790 245 Q N -1.187 118.567 119.800 -0.078 0.000 2.123 245 Q HA -0.097 4.238 4.340 -0.009 0.000 0.199 245 Q C 2.135 178.114 176.000 -0.035 0.000 0.966 245 Q CA 0.925 56.698 55.803 -0.051 0.000 0.845 245 Q CB -0.986 27.723 28.738 -0.049 0.000 0.907 245 Q HN 0.211 nan 8.270 nan 0.000 0.439 246 L N -0.226 120.970 121.223 -0.045 0.000 2.046 246 L HA -0.087 4.248 4.340 -0.009 0.000 0.208 246 L C 1.912 178.900 176.870 0.196 0.000 1.077 246 L CA 1.673 56.526 54.840 0.022 0.000 0.747 246 L CB -0.638 41.402 42.059 -0.033 0.000 0.896 246 L HN 0.117 nan 8.230 nan 0.000 0.432 247 F N -0.778 119.124 119.950 -0.080 0.000 2.558 247 F HA -0.124 4.398 4.527 -0.008 0.000 0.298 247 F C 2.582 178.341 175.800 -0.068 0.000 1.119 247 F CA 0.319 58.282 58.000 -0.062 0.000 1.451 247 F CB -0.178 38.786 39.000 -0.059 0.000 1.091 247 F HN 0.344 nan 8.300 nan 0.000 0.563 248 S N 0.144 115.889 115.700 0.075 0.000 2.419 248 S HA -0.230 4.234 4.470 -0.009 0.000 0.233 248 S C 1.210 175.628 174.600 -0.303 0.000 1.016 248 S CA 1.077 59.250 58.200 -0.045 0.000 0.974 248 S CB -0.305 62.859 63.200 -0.059 0.000 0.786 248 S HN 0.540 nan 8.310 nan 0.000 0.492 249 Q N -0.359 119.208 119.800 -0.389 0.000 2.110 249 Q HA 0.410 4.744 4.340 -0.009 0.000 0.232 249 Q C -0.800 174.945 176.000 -0.425 0.000 0.810 249 Q CA -0.301 54.991 55.803 -0.851 0.000 1.083 249 Q CB 0.638 29.060 28.738 -0.526 0.000 1.193 249 Q HN 0.459 nan 8.270 nan 0.000 0.471 250 M N 2.442 121.978 119.600 -0.107 0.000 2.077 250 M HA 0.330 4.804 4.480 -0.009 0.000 0.348 250 M C -2.647 173.748 176.300 0.158 0.000 1.252 250 M CA -2.293 53.024 55.300 0.028 0.000 1.096 250 M CB 0.721 33.307 32.600 -0.022 0.000 1.568 250 M HN -0.225 nan 8.290 nan 0.000 0.456 251 P HA 0.073 nan 4.420 nan 0.000 0.265 251 P C 0.727 178.017 177.300 -0.017 0.000 1.193 251 P CA 0.221 63.387 63.100 0.110 0.000 0.765 251 P CB 0.416 32.151 31.700 0.060 0.000 0.823 252 I N 3.099 123.632 120.570 -0.062 0.000 2.248 252 I HA -0.319 3.845 4.170 -0.009 0.000 0.248 252 I C 2.345 178.411 176.117 -0.085 0.000 1.107 252 I CA 1.592 62.829 61.300 -0.105 0.000 1.373 252 I CB -0.394 37.537 38.000 -0.115 0.000 1.055 252 I HN 0.464 nan 8.210 nan 0.000 0.418 253 R N 0.806 121.267 120.500 -0.066 0.000 2.285 253 R HA -0.115 4.219 4.340 -0.009 0.000 0.213 253 R C 1.636 177.913 176.300 -0.039 0.000 1.068 253 R CA 0.827 56.895 56.100 -0.052 0.000 1.004 253 R CB -0.297 29.974 30.300 -0.048 0.000 0.873 253 R HN 0.184 nan 8.270 nan 0.000 0.467 254 K N 0.549 120.926 120.400 -0.040 0.000 2.366 254 K HA 0.095 4.410 4.320 -0.009 0.000 0.198 254 K C 0.464 177.055 176.600 -0.015 0.000 1.044 254 K CA 0.248 56.519 56.287 -0.026 0.000 0.973 254 K CB 0.082 32.568 32.500 -0.023 0.000 0.767 254 K HN 0.158 nan 8.250 nan 0.000 0.475 255 I N 1.863 122.416 120.570 -0.029 0.000 2.474 255 I HA 0.081 4.246 4.170 -0.009 0.000 0.287 255 I C 0.999 177.164 176.117 0.080 0.000 1.048 255 I CA -1.127 60.186 61.300 0.022 0.000 1.383 255 I CB 0.277 38.272 38.000 -0.009 0.000 1.412 255 I HN -0.023 nan 8.210 nan 0.000 0.531 256 R N 4.626 125.200 120.500 0.124 0.000 2.538 256 R HA 0.069 4.404 4.340 -0.009 0.000 0.282 256 R C 0.935 177.276 176.300 0.067 0.000 1.009 256 R CA 1.273 57.432 56.100 0.099 0.000 1.063 256 R CB 0.263 30.640 30.300 0.128 0.000 0.945 256 R HN 0.985 nan 8.270 nan 0.000 0.414 257 S N 2.019 117.704 115.700 -0.026 0.000 2.372 257 S HA -0.156 4.308 4.470 -0.009 0.000 0.257 257 S C 0.390 174.922 174.600 -0.113 0.000 1.282 257 S CA 0.835 58.957 58.200 -0.129 0.000 1.305 257 S CB -1.428 61.578 63.200 -0.325 0.000 1.614 257 S HN 0.659 nan 8.310 nan 0.000 0.631 258 L N 1.166 122.364 121.223 -0.042 0.000 2.769 258 L HA 0.461 4.796 4.340 -0.009 0.000 0.240 258 L C 2.137 178.974 176.870 -0.056 0.000 1.163 258 L CA 0.407 55.218 54.840 -0.050 0.000 0.962 258 L CB -0.044 42.009 42.059 -0.010 0.000 1.258 258 L HN 0.484 nan 8.230 nan 0.000 0.513 259 G N -0.156 108.615 108.800 -0.048 0.000 2.920 259 G HA2 0.201 4.156 3.960 -0.009 0.000 0.208 259 G HA3 0.201 4.156 3.960 -0.009 0.000 0.208 259 G C 0.710 175.581 174.900 -0.050 0.000 1.159 259 G CA 0.581 45.653 45.100 -0.046 0.000 0.784 259 G HN 0.425 nan 8.290 nan 0.000 0.535 260 G N -0.102 108.664 108.800 -0.056 0.000 3.175 260 G HA2 0.334 4.289 3.960 -0.009 0.000 0.153 260 G HA3 0.334 4.289 3.960 -0.009 0.000 0.153 260 G C 0.922 175.791 174.900 -0.052 0.000 1.216 260 G CA -0.229 44.840 45.100 -0.051 0.000 0.943 260 G HN 0.115 nan 8.290 nan 0.000 0.611 261 K N -0.739 119.635 120.400 -0.043 0.000 2.063 261 K HA -0.074 4.240 4.320 -0.009 0.000 0.208 261 K C 2.440 179.015 176.600 -0.042 0.000 1.048 261 K CA 1.166 57.432 56.287 -0.034 0.000 0.928 261 K CB -0.354 32.133 32.500 -0.021 0.000 0.713 261 K HN 0.195 nan 8.250 nan 0.000 0.442 262 L N 1.102 122.289 121.223 -0.059 0.000 2.012 262 L HA -0.103 4.232 4.340 -0.009 0.000 0.210 262 L C 2.167 178.946 176.870 -0.152 0.000 1.073 262 L CA 2.175 56.961 54.840 -0.091 0.000 0.748 262 L CB -1.115 40.876 42.059 -0.113 0.000 0.891 262 L HN 0.211 nan 8.230 nan 0.000 0.431 263 G N -1.131 107.592 108.800 -0.129 0.000 2.440 263 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.218 263 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.218 263 G C 1.601 176.429 174.900 -0.120 0.000 1.154 263 G CA 0.938 45.958 45.100 -0.134 0.000 0.767 263 G HN 0.677 nan 8.290 nan 0.000 0.552 264 A N 0.417 123.187 122.820 -0.083 0.000 1.902 264 A HA -0.007 4.308 4.320 -0.009 0.000 0.217 264 A C 2.635 180.189 177.584 -0.051 0.000 1.181 264 A CA 2.299 54.298 52.037 -0.062 0.000 0.623 264 A CB -0.791 18.183 19.000 -0.043 0.000 0.818 264 A HN 0.411 nan 8.150 nan 0.000 0.443 265 S N -0.681 114.999 115.700 -0.034 0.000 2.368 265 S HA -0.118 4.347 4.470 -0.009 0.000 0.224 265 S C 1.915 176.542 174.600 0.047 0.000 1.029 265 S CA 1.482 59.706 58.200 0.040 0.000 0.988 265 S CB -0.486 62.781 63.200 0.111 0.000 0.838 265 S HN 0.302 nan 8.310 nan 0.000 0.462 266 V N 2.035 121.854 119.914 -0.158 0.000 2.287 266 V HA -0.195 3.920 4.120 -0.009 0.000 0.248 266 V C 2.222 178.251 176.094 -0.109 0.000 1.053 266 V CA 2.058 64.189 62.300 -0.282 0.000 1.027 266 V CB -0.627 30.908 31.823 -0.481 0.000 0.646 266 V HN 0.509 nan 8.190 nan 0.000 0.447 267 I N 0.087 120.594 120.570 -0.105 0.000 2.202 267 I HA -0.243 3.922 4.170 -0.009 0.000 0.242 267 I C 2.626 178.708 176.117 -0.059 0.000 1.091 267 I CA 2.025 63.273 61.300 -0.086 0.000 1.368 267 I CB -0.335 37.610 38.000 -0.092 0.000 1.058 267 I HN 0.414 nan 8.210 nan 0.000 0.410 268 E N 1.769 121.944 120.200 -0.042 0.000 2.047 268 E HA -0.184 4.161 4.350 -0.009 0.000 0.191 268 E C 2.100 178.678 176.600 -0.037 0.000 0.987 268 E CA 1.587 57.968 56.400 -0.031 0.000 0.799 268 E CB -0.267 29.423 29.700 -0.018 0.000 0.752 268 E HN 0.451 nan 8.360 nan 0.000 0.449 269 I N 0.238 120.787 120.570 -0.036 0.000 2.286 269 I HA -0.176 3.989 4.170 -0.009 0.000 0.245 269 I C 2.067 178.074 176.117 -0.184 0.000 1.104 269 I CA 0.894 62.124 61.300 -0.117 0.000 1.397 269 I CB -0.085 37.813 38.000 -0.170 0.000 1.072 269 I HN 0.196 nan 8.210 nan 0.000 0.417 270 L N 0.106 121.239 121.223 -0.151 0.000 2.477 270 L HA 0.241 4.576 4.340 -0.009 0.000 0.220 270 L C 1.356 178.229 176.870 0.005 0.000 1.106 270 L CA 0.440 55.184 54.840 -0.160 0.000 0.851 270 L CB -0.305 41.562 42.059 -0.320 0.000 0.994 270 L HN 0.444 nan 8.230 nan 0.000 0.462 271 G N 2.129 110.920 108.800 -0.015 0.000 2.225 271 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.264 271 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.264 271 G C 0.057 174.965 174.900 0.015 0.000 1.060 271 G CA 0.654 45.757 45.100 0.005 0.000 0.833 271 G HN 0.482 nan 8.290 nan 0.000 0.498 272 I N -5.265 115.301 120.570 -0.008 0.000 3.067 272 I HA 0.859 5.024 4.170 -0.009 0.000 0.312 272 I C 0.566 176.601 176.117 -0.137 0.000 1.073 272 I CA -1.377 59.909 61.300 -0.024 0.000 1.016 272 I CB 1.650 39.690 38.000 0.066 0.000 1.227 272 I HN -0.027 nan 8.210 nan 0.000 0.456 273 E N 0.600 120.636 120.200 -0.273 0.000 2.441 273 E HA 0.218 4.563 4.350 -0.009 0.000 0.212 273 E C -0.896 175.401 176.600 -0.506 0.000 0.840 273 E CA -0.014 56.087 56.400 -0.498 0.000 1.143 273 E CB 0.706 29.890 29.700 -0.860 0.000 1.153 273 E HN 0.563 nan 8.360 nan 0.000 0.539 274 Y N 0.016 120.300 120.300 -0.027 0.000 2.487 274 Y HA 0.212 4.757 4.550 -0.008 0.000 0.337 274 Y C 1.059 176.910 175.900 -0.082 0.000 1.076 274 Y CA -1.078 56.990 58.100 -0.054 0.000 1.115 274 Y CB 1.391 39.836 38.460 -0.024 0.000 1.235 274 Y HN -0.138 nan 8.280 nan 0.000 0.468 275 M N 1.753 121.349 119.600 -0.005 0.000 2.108 275 M HA -0.078 4.397 4.480 -0.009 0.000 0.261 275 M C 2.059 178.330 176.300 -0.049 0.000 1.066 275 M CA 2.290 57.463 55.300 -0.211 0.000 1.107 275 M CB -0.792 31.359 32.600 -0.748 0.000 1.356 275 M HN 0.974 nan 8.290 nan 0.000 0.406 276 G N -0.941 107.911 108.800 0.086 0.000 2.448 276 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.219 276 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.219 276 G C 1.342 176.314 174.900 0.119 0.000 1.127 276 G CA 0.832 46.025 45.100 0.155 0.000 0.766 276 G HN 0.618 nan 8.290 nan 0.000 0.552 277 E N -0.105 120.178 120.200 0.138 0.000 2.333 277 E HA 0.004 4.349 4.350 -0.009 0.000 0.198 277 E C 2.242 178.966 176.600 0.207 0.000 1.007 277 E CA 0.022 56.510 56.400 0.146 0.000 0.845 277 E CB -0.120 29.678 29.700 0.164 0.000 0.766 277 E HN 0.415 nan 8.360 nan 0.000 0.507 278 L N 0.879 122.223 121.223 0.201 0.000 2.362 278 L HA -0.125 4.209 4.340 -0.009 0.000 0.219 278 L C 2.607 179.632 176.870 0.258 0.000 1.134 278 L CA 1.265 56.284 54.840 0.299 0.000 0.807 278 L CB -0.558 41.583 42.059 0.138 0.000 0.927 278 L HN 0.281 nan 8.230 nan 0.000 0.447 279 T N -2.869 111.745 114.554 0.100 0.000 3.007 279 T HA -0.249 4.096 4.350 -0.009 0.000 0.270 279 T C 1.643 176.340 174.700 -0.005 0.000 1.107 279 T CA 1.143 63.247 62.100 0.008 0.000 1.118 279 T CB -0.286 68.568 68.868 -0.024 0.000 0.889 279 T HN 0.570 nan 8.240 nan 0.000 0.506 280 Q N -0.097 119.649 119.800 -0.091 0.000 2.435 280 Q HA 0.181 4.516 4.340 -0.009 0.000 0.207 280 Q C -0.172 175.589 176.000 -0.399 0.000 0.956 280 Q CA 0.209 55.827 55.803 -0.308 0.000 0.917 280 Q CB -0.381 28.056 28.738 -0.501 0.000 0.997 280 Q HN 0.547 nan 8.270 nan 0.000 0.497 281 F N 1.689 121.716 119.950 0.127 0.000 2.425 281 F HA 0.339 4.860 4.527 -0.009 0.000 0.331 281 F C 0.741 176.688 175.800 0.245 0.000 1.085 281 F CA -0.876 57.226 58.000 0.171 0.000 1.028 281 F CB 1.320 40.436 39.000 0.195 0.000 1.177 281 F HN -0.061 nan 8.300 nan 0.000 0.487 282 T N -2.135 112.641 114.554 0.371 0.000 2.828 282 T HA 0.152 4.497 4.350 -0.009 0.000 0.290 282 T C 1.030 175.869 174.700 0.233 0.000 1.019 282 T CA -0.535 61.730 62.100 0.276 0.000 1.031 282 T CB 1.178 70.123 68.868 0.129 0.000 1.001 282 T HN 0.822 nan 8.240 nan 0.000 0.531 283 E N 0.686 120.822 120.200 -0.106 0.000 2.085 283 E HA -0.162 4.182 4.350 -0.009 0.000 0.194 283 E C 2.152 178.739 176.600 -0.022 0.000 0.994 283 E CA 1.459 57.728 56.400 -0.217 0.000 0.801 283 E CB -0.303 28.997 29.700 -0.668 0.000 0.743 283 E HN 0.724 nan 8.360 nan 0.000 0.453 284 S N 0.508 116.185 115.700 -0.038 0.000 2.382 284 S HA -0.196 4.268 4.470 -0.009 0.000 0.228 284 S C 1.879 176.478 174.600 -0.002 0.000 1.027 284 S CA 1.178 59.367 58.200 -0.019 0.000 0.991 284 S CB -0.200 62.984 63.200 -0.027 0.000 0.823 284 S HN 0.339 nan 8.310 nan 0.000 0.469 285 Q N 0.527 120.362 119.800 0.059 0.000 2.084 285 Q HA -0.007 4.327 4.340 -0.009 0.000 0.202 285 Q C 2.187 178.224 176.000 0.062 0.000 0.978 285 Q CA 1.083 56.926 55.803 0.066 0.000 0.844 285 Q CB -0.344 28.535 28.738 0.235 0.000 0.898 285 Q HN 0.484 nan 8.270 nan 0.000 0.426 286 L N 0.380 121.711 121.223 0.181 0.000 2.093 286 L HA -0.213 4.122 4.340 -0.009 0.000 0.208 286 L C 2.388 179.363 176.870 0.175 0.000 1.085 286 L CA 1.138 56.137 54.840 0.265 0.000 0.755 286 L CB -0.368 41.919 42.059 0.380 0.000 0.904 286 L HN 0.277 nan 8.230 nan 0.000 0.435 287 Q N -0.302 119.556 119.800 0.097 0.000 2.167 287 Q HA -0.166 4.169 4.340 -0.009 0.000 0.202 287 Q C 2.477 178.444 176.000 -0.056 0.000 0.970 287 Q CA 1.749 57.585 55.803 0.055 0.000 0.855 287 Q CB -0.133 28.625 28.738 0.033 0.000 0.911 287 Q HN 0.627 nan 8.270 nan 0.000 0.438 288 S N 0.200 115.804 115.700 -0.160 0.000 2.368 288 S HA -0.188 4.276 4.470 -0.009 0.000 0.225 288 S C 1.715 176.075 174.600 -0.399 0.000 1.030 288 S CA 1.021 59.052 58.200 -0.281 0.000 0.999 288 S CB -0.407 62.572 63.200 -0.369 0.000 0.844 288 S HN 0.413 nan 8.310 nan 0.000 0.459 289 H N 0.038 118.835 119.070 -0.454 0.000 2.403 289 H HA 0.204 4.755 4.556 -0.009 0.000 0.298 289 H C 0.760 175.597 175.328 -0.818 0.000 1.059 289 H CA 1.178 56.725 56.048 -0.836 0.000 1.363 289 H CB -0.148 28.677 29.762 -1.561 0.000 1.410 289 H HN 0.577 nan 8.280 nan 0.000 0.528 290 F N -0.333 119.682 119.950 0.107 0.000 2.706 290 F HA 0.433 4.954 4.527 -0.009 0.000 0.313 290 F C 1.198 177.024 175.800 0.043 0.000 1.096 290 F CA 0.316 58.355 58.000 0.065 0.000 1.219 290 F CB 0.737 39.779 39.000 0.069 0.000 1.051 290 F HN 0.141 nan 8.300 nan 0.000 0.568 291 G N 0.740 109.607 108.800 0.111 0.000 2.663 291 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.686 291 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.686 291 G C 0.532 175.490 174.900 0.097 0.000 1.246 291 G CA -0.503 44.646 45.100 0.082 0.000 0.795 291 G HN 0.048 nan 8.290 nan 0.000 0.627 292 E N 0.721 120.959 120.200 0.064 0.000 2.038 292 E HA -0.171 4.173 4.350 -0.009 0.000 0.195 292 E C 2.406 179.067 176.600 0.101 0.000 1.000 292 E CA 1.799 58.239 56.400 0.067 0.000 0.803 292 E CB -0.081 29.645 29.700 0.042 0.000 0.750 292 E HN 0.690 nan 8.360 nan 0.000 0.448 293 K N 0.535 120.991 120.400 0.095 0.000 2.031 293 K HA -0.045 4.269 4.320 -0.009 0.000 0.205 293 K C 2.032 178.732 176.600 0.167 0.000 1.049 293 K CA 0.975 57.328 56.287 0.111 0.000 0.939 293 K CB -0.073 32.464 32.500 0.061 0.000 0.717 293 K HN -0.011 nan 8.250 nan 0.000 0.438 294 N N 0.595 119.386 118.700 0.152 0.000 2.166 294 N HA -0.105 4.630 4.740 -0.009 0.000 0.186 294 N C 1.941 177.642 175.510 0.318 0.000 1.019 294 N CA 1.413 54.585 53.050 0.203 0.000 0.856 294 N CB -0.599 37.986 38.487 0.164 0.000 0.993 294 N HN 0.320 nan 8.380 nan 0.000 0.426 295 G N 0.100 109.075 108.800 0.293 0.000 2.418 295 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.217 295 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.217 295 G C 1.804 176.878 174.900 0.290 0.000 1.158 295 G CA 0.915 46.201 45.100 0.310 0.000 0.771 295 G HN 0.279 nan 8.290 nan 0.000 0.545 296 S N -0.517 115.330 115.700 0.245 0.000 2.368 296 S HA -0.113 4.352 4.470 -0.009 0.000 0.224 296 S C 1.795 176.573 174.600 0.296 0.000 1.029 296 S CA 1.172 59.513 58.200 0.236 0.000 0.988 296 S CB -0.333 62.977 63.200 0.183 0.000 0.838 296 S HN 0.635 nan 8.310 nan 0.000 0.462 297 W N 2.155 123.531 121.300 0.125 0.000 2.355 297 W HA -0.051 4.603 4.660 -0.009 0.000 0.309 297 W C 1.673 178.249 176.519 0.094 0.000 1.206 297 W CA 1.089 58.490 57.345 0.092 0.000 1.284 297 W CB -0.421 29.072 29.460 0.055 0.000 1.145 297 W HN 0.196 nan 8.180 nan 0.000 0.502 298 L N -0.813 120.588 121.223 0.298 0.000 2.056 298 L HA -0.241 4.094 4.340 -0.009 0.000 0.207 298 L C 2.405 179.299 176.870 0.041 0.000 1.078 298 L CA 1.593 56.495 54.840 0.104 0.000 0.749 298 L CB -1.245 40.930 42.059 0.194 0.000 0.901 298 L HN 0.059 nan 8.230 nan 0.000 0.433 299 Y N 0.608 120.939 120.300 0.053 0.000 2.128 299 Y HA -0.320 4.225 4.550 -0.009 0.000 0.284 299 Y C 2.457 178.353 175.900 -0.006 0.000 1.154 299 Y CA 1.635 59.771 58.100 0.059 0.000 1.149 299 Y CB -0.190 38.326 38.460 0.094 0.000 0.976 299 Y HN 0.111 nan 8.280 nan 0.000 0.505 300 A N -0.482 122.352 122.820 0.025 0.000 1.929 300 A HA -0.147 4.168 4.320 -0.009 0.000 0.216 300 A C 2.201 179.636 177.584 -0.249 0.000 1.176 300 A CA 1.617 53.590 52.037 -0.105 0.000 0.628 300 A CB -0.769 18.192 19.000 -0.065 0.000 0.816 300 A HN 0.565 nan 8.150 nan 0.000 0.444 301 M N 0.622 119.975 119.600 -0.411 0.000 2.159 301 M HA -0.158 4.316 4.480 -0.009 0.000 0.263 301 M C 2.181 178.414 176.300 -0.113 0.000 1.063 301 M CA 1.987 57.007 55.300 -0.468 0.000 1.110 301 M CB -0.819 31.155 32.600 -1.044 0.000 1.374 301 M HN 0.696 nan 8.290 nan 0.000 0.411 302 C N -0.739 118.504 119.300 -0.095 0.000 2.449 302 C HA 0.072 4.526 4.460 -0.009 0.000 0.283 302 C C 2.074 177.130 174.990 0.110 0.000 1.453 302 C CA 0.230 59.303 59.018 0.091 0.000 1.779 302 C CB -1.730 26.013 27.740 0.004 0.000 1.779 302 C HN 0.499 nan 8.230 nan 0.000 0.546 303 R N 0.716 121.177 120.500 -0.064 0.000 2.393 303 R HA 0.312 4.646 4.340 -0.009 0.000 0.244 303 R C 1.634 177.839 176.300 -0.158 0.000 0.920 303 R CA 0.569 56.596 56.100 -0.122 0.000 1.076 303 R CB 0.099 30.312 30.300 -0.145 0.000 1.119 303 R HN 0.650 nan 8.270 nan 0.000 0.524 304 G N 1.526 110.239 108.800 -0.144 0.000 2.136 304 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.242 304 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.242 304 G C 0.061 174.922 174.900 -0.065 0.000 0.989 304 G CA -0.157 44.834 45.100 -0.183 0.000 0.682 304 G HN 0.241 nan 8.290 nan 0.000 0.522 305 I N 0.348 120.852 120.570 -0.110 0.000 2.404 305 I HA 0.643 4.808 4.170 -0.009 0.000 0.293 305 I C 0.021 175.942 176.117 -0.327 0.000 0.992 305 I CA -0.634 60.563 61.300 -0.172 0.000 1.149 305 I CB 1.913 39.830 38.000 -0.139 0.000 1.315 305 I HN 0.107 nan 8.210 nan 0.000 0.446 306 E N 4.191 124.172 120.200 -0.365 0.000 2.352 306 E HA 0.351 4.696 4.350 -0.009 0.000 0.280 306 E C -1.039 175.370 176.600 -0.319 0.000 0.930 306 E CA -0.504 55.694 56.400 -0.337 0.000 0.765 306 E CB 1.674 31.299 29.700 -0.124 0.000 1.219 306 E HN 0.691 nan 8.360 nan 0.000 0.434 307 H N 0.610 119.733 119.070 0.087 0.000 2.893 307 H HA 0.122 4.673 4.556 -0.009 0.000 0.270 307 H C -0.572 174.801 175.328 0.076 0.000 1.095 307 H CA -0.464 55.629 56.048 0.075 0.000 1.186 307 H CB 0.604 30.408 29.762 0.070 0.000 1.562 307 H HN 0.324 nan 8.280 nan 0.000 0.536 308 D N 3.736 124.239 120.400 0.173 0.000 2.520 308 D HA -0.028 4.607 4.640 -0.009 0.000 0.243 308 D C -2.063 174.268 176.300 0.052 0.000 1.160 308 D CA -1.229 52.835 54.000 0.106 0.000 0.877 308 D CB 0.814 41.663 40.800 0.081 0.000 1.150 308 D HN 0.192 nan 8.370 nan 0.000 0.494 309 P HA 0.044 nan 4.420 nan 0.000 0.274 309 P C -0.597 176.698 177.300 -0.009 0.000 1.231 309 P CA -0.557 62.561 63.100 0.030 0.000 0.790 309 P CB 0.850 32.572 31.700 0.038 0.000 0.951 310 V N 3.697 123.614 119.914 0.006 0.000 2.397 310 V HA 0.037 4.151 4.120 -0.009 0.000 0.262 310 V C 1.037 177.150 176.094 0.033 0.000 1.047 310 V CA 0.131 62.439 62.300 0.013 0.000 1.003 310 V CB -0.832 31.029 31.823 0.063 0.000 1.037 310 V HN 0.474 nan 8.190 nan 0.000 0.480 311 K N 7.778 128.194 120.400 0.027 0.000 2.298 311 K HA 0.260 4.574 4.320 -0.009 0.000 0.280 311 K C -2.208 174.419 176.600 0.045 0.000 1.032 311 K CA -1.405 54.902 56.287 0.033 0.000 0.958 311 K CB 0.596 33.112 32.500 0.027 0.000 0.978 311 K HN 0.389 nan 8.250 nan 0.000 0.472 312 P HA 0.063 nan 4.420 nan 0.000 0.244 312 P C -1.105 176.215 177.300 0.034 0.000 1.769 312 P CA 0.076 63.200 63.100 0.040 0.000 1.102 312 P CB 0.090 31.811 31.700 0.035 0.000 1.937 313 R N 2.937 123.460 120.500 0.038 0.000 2.531 313 R HA 0.165 4.500 4.340 -0.009 0.000 0.293 313 R C 0.763 177.081 176.300 0.029 0.000 1.124 313 R CA -0.262 55.854 56.100 0.027 0.000 0.945 313 R CB 1.313 31.628 30.300 0.025 0.000 1.195 313 R HN 0.212 nan 8.270 nan 0.000 0.433 314 Q N 4.418 124.230 119.800 0.019 0.000 2.217 314 Q HA 0.257 4.591 4.340 -0.009 0.000 0.217 314 Q C -0.577 175.425 176.000 0.005 0.000 0.844 314 Q CA -0.173 55.643 55.803 0.020 0.000 0.957 314 Q CB 0.686 29.440 28.738 0.027 0.000 1.127 314 Q HN 0.404 nan 8.270 nan 0.000 0.503 315 L N 2.273 123.485 121.223 -0.017 0.000 2.325 315 L HA 0.598 4.933 4.340 -0.009 0.000 0.278 315 L C -2.310 174.522 176.870 -0.062 0.000 1.023 315 L CA -2.591 52.220 54.840 -0.049 0.000 0.811 315 L CB 1.419 43.423 42.059 -0.092 0.000 1.249 315 L HN -0.053 nan 8.230 nan 0.000 0.431 316 P HA 0.113 nan 4.420 nan 0.000 0.269 316 P C -0.370 176.865 177.300 -0.108 0.000 1.209 316 P CA -0.197 62.878 63.100 -0.043 0.000 0.776 316 P CB 0.624 32.320 31.700 -0.008 0.000 0.876 317 K N -0.286 120.099 120.400 -0.025 0.000 2.400 317 K HA 0.093 4.408 4.320 -0.009 0.000 0.194 317 K C 0.683 177.401 176.600 0.196 0.000 1.033 317 K CA 0.598 56.895 56.287 0.017 0.000 1.021 317 K CB 0.016 32.556 32.500 0.067 0.000 0.808 317 K HN 0.600 nan 8.250 nan 0.000 0.505 318 T N -1.845 112.821 114.554 0.187 0.000 2.896 318 T HA 0.616 4.961 4.350 -0.009 0.000 0.297 318 T C -0.632 174.219 174.700 0.252 0.000 1.108 318 T CA -0.897 61.385 62.100 0.302 0.000 1.004 318 T CB 1.709 70.677 68.868 0.167 0.000 1.159 318 T HN -0.064 nan 8.240 nan 0.000 0.499 319 I N 1.375 122.116 120.570 0.283 0.000 2.468 319 I HA 0.623 4.788 4.170 -0.009 0.000 0.284 319 I C 0.329 176.556 176.117 0.183 0.000 1.038 319 I CA -0.711 60.715 61.300 0.211 0.000 1.083 319 I CB 1.646 39.785 38.000 0.232 0.000 1.223 319 I HN 1.023 nan 8.210 nan 0.000 0.443 320 G N 4.469 113.398 108.800 0.216 0.000 2.605 320 G HA2 0.673 4.628 3.960 -0.009 0.000 0.296 320 G HA3 0.673 4.628 3.960 -0.009 0.000 0.296 320 G C -1.631 173.399 174.900 0.218 0.000 1.304 320 G CA -0.388 44.907 45.100 0.325 0.000 0.941 320 G HN 0.569 nan 8.290 nan 0.000 0.475 321 C N 0.080 119.500 119.300 0.200 0.000 2.482 321 C HA 0.883 5.338 4.460 -0.009 0.000 0.317 321 C C 0.204 175.093 174.990 -0.170 0.000 1.197 321 C CA -0.638 58.384 59.018 0.008 0.000 1.432 321 C CB 0.946 28.714 27.740 0.048 0.000 2.062 321 C HN 0.806 nan 8.230 nan 0.000 0.471 322 S N 2.316 117.802 115.700 -0.357 0.000 2.541 322 S HA 0.795 5.259 4.470 -0.009 0.000 0.271 322 S C -1.615 172.803 174.600 -0.302 0.000 1.133 322 S CA -0.519 57.384 58.200 -0.496 0.000 0.876 322 S CB 1.413 63.923 63.200 -1.150 0.000 1.105 322 S HN 0.826 nan 8.310 nan 0.000 0.470 323 K N 2.406 122.633 120.400 -0.287 0.000 2.535 323 K HA 0.452 4.766 4.320 -0.009 0.000 0.251 323 K C -1.521 174.668 176.600 -0.685 0.000 0.942 323 K CA -0.668 55.337 56.287 -0.471 0.000 0.798 323 K CB 0.999 33.149 32.500 -0.583 0.000 1.267 323 K HN 0.653 nan 8.250 nan 0.000 0.434 324 N N 2.294 120.588 118.700 -0.678 0.000 2.524 324 N HA 0.344 5.079 4.740 -0.009 0.000 0.283 324 N C -1.165 173.741 175.510 -1.007 0.000 1.142 324 N CA 0.031 52.723 53.050 -0.597 0.000 0.984 324 N CB 0.376 38.656 38.487 -0.345 0.000 1.155 324 N HN 0.388 nan 8.380 nan 0.000 0.467 325 F N 1.730 121.518 119.950 -0.270 0.000 2.660 325 F HA 0.299 4.821 4.527 -0.009 0.000 0.352 325 F C -1.956 173.713 175.800 -0.218 0.000 1.257 325 F CA -1.637 56.187 58.000 -0.293 0.000 1.200 325 F CB 1.341 40.154 39.000 -0.312 0.000 1.473 325 F HN 0.218 nan 8.300 nan 0.000 0.561 326 P HA 0.169 nan 4.420 nan 0.000 0.269 326 P C 0.867 178.080 177.300 -0.146 0.000 1.215 326 P CA 0.840 63.840 63.100 -0.167 0.000 0.780 326 P CB 1.379 32.913 31.700 -0.276 0.000 0.898 327 G N 2.873 111.603 108.800 -0.118 0.000 2.685 327 G HA2 -0.408 3.546 3.960 -0.009 0.000 0.329 327 G HA3 -0.408 3.546 3.960 -0.009 0.000 0.329 327 G C 1.172 176.041 174.900 -0.052 0.000 1.271 327 G CA 1.091 46.137 45.100 -0.089 0.000 1.003 327 G HN 0.646 nan 8.290 nan 0.000 0.549 328 K N 0.575 120.945 120.400 -0.050 0.000 2.280 328 K HA -0.015 4.300 4.320 -0.009 0.000 0.202 328 K C 2.689 179.283 176.600 -0.011 0.000 1.047 328 K CA 2.048 58.324 56.287 -0.017 0.000 0.942 328 K CB -0.313 32.185 32.500 -0.004 0.000 0.739 328 K HN 0.669 nan 8.250 nan 0.000 0.457 329 T N -1.896 112.643 114.554 -0.026 0.000 3.148 329 T HA 0.252 4.597 4.350 -0.009 0.000 0.253 329 T C 0.540 175.250 174.700 0.016 0.000 1.134 329 T CA -0.002 62.099 62.100 0.002 0.000 1.051 329 T CB -0.026 68.838 68.868 -0.006 0.000 0.959 329 T HN 0.159 nan 8.240 nan 0.000 0.525 330 A N 2.098 124.921 122.820 0.006 0.000 2.565 330 A HA 0.434 4.749 4.320 -0.009 0.000 0.237 330 A C 0.576 178.122 177.584 -0.064 0.000 1.053 330 A CA -0.379 51.656 52.037 -0.004 0.000 0.755 330 A CB -0.335 18.671 19.000 0.010 0.000 0.980 330 A HN 0.674 nan 8.150 nan 0.000 0.506 331 L N 1.812 122.917 121.223 -0.197 0.000 2.513 331 L HA 0.256 4.591 4.340 -0.009 0.000 0.272 331 L C 1.176 177.994 176.870 -0.086 0.000 1.187 331 L CA 0.383 55.087 54.840 -0.226 0.000 0.895 331 L CB 0.441 42.229 42.059 -0.451 0.000 1.147 331 L HN 0.842 nan 8.230 nan 0.000 0.483 332 A N 2.006 124.828 122.820 0.005 0.000 2.551 332 A HA 0.251 4.566 4.320 -0.009 0.000 0.252 332 A C 0.593 178.281 177.584 0.173 0.000 1.199 332 A CA 0.295 52.400 52.037 0.114 0.000 0.972 332 A CB 0.400 19.448 19.000 0.080 0.000 1.153 332 A HN 0.688 nan 8.150 nan 0.000 0.559 333 T N -4.006 110.628 114.554 0.133 0.000 2.900 333 T HA 0.460 4.805 4.350 -0.009 0.000 0.295 333 T C 0.644 175.457 174.700 0.189 0.000 1.044 333 T CA -0.550 61.648 62.100 0.164 0.000 0.995 333 T CB 1.869 70.788 68.868 0.084 0.000 1.072 333 T HN 0.164 nan 8.240 nan 0.000 0.473 334 R N 0.468 121.132 120.500 0.274 0.000 2.083 334 R HA -0.120 4.214 4.340 -0.009 0.000 0.237 334 R C 1.800 178.136 176.300 0.059 0.000 1.137 334 R CA 1.614 57.898 56.100 0.306 0.000 0.951 334 R CB -0.176 30.307 30.300 0.305 0.000 0.851 334 R HN 0.730 nan 8.270 nan 0.000 0.434 335 E N 0.452 120.670 120.200 0.029 0.000 2.153 335 E HA -0.218 4.126 4.350 -0.009 0.000 0.194 335 E C 1.878 178.488 176.600 0.016 0.000 0.988 335 E CA 1.008 57.401 56.400 -0.012 0.000 0.811 335 E CB -0.067 29.627 29.700 -0.011 0.000 0.746 335 E HN 0.472 nan 8.360 nan 0.000 0.466 336 Q N 0.208 120.024 119.800 0.026 0.000 2.084 336 Q HA -0.112 4.223 4.340 -0.009 0.000 0.202 336 Q C 2.258 178.324 176.000 0.109 0.000 0.978 336 Q CA 1.204 57.046 55.803 0.065 0.000 0.844 336 Q CB 0.195 28.958 28.738 0.042 0.000 0.898 336 Q HN 0.100 nan 8.270 nan 0.000 0.426 337 V N 0.947 120.845 119.914 -0.026 0.000 2.343 337 V HA -0.285 3.830 4.120 -0.009 0.000 0.247 337 V C 2.140 178.237 176.094 0.005 0.000 1.051 337 V CA 1.883 64.118 62.300 -0.109 0.000 1.036 337 V CB -0.487 31.122 31.823 -0.358 0.000 0.654 337 V HN 0.417 nan 8.190 nan 0.000 0.451 338 Q N -1.802 117.967 119.800 -0.052 0.000 2.119 338 Q HA -0.250 4.084 4.340 -0.009 0.000 0.201 338 Q C 2.060 178.058 176.000 -0.003 0.000 0.972 338 Q CA 1.988 57.734 55.803 -0.094 0.000 0.847 338 Q CB -0.238 28.349 28.738 -0.252 0.000 0.903 338 Q HN 0.794 nan 8.270 nan 0.000 0.433 339 W N 0.026 121.235 121.300 -0.152 0.000 2.358 339 W HA -0.178 4.477 4.660 -0.009 0.000 0.303 339 W C 1.215 177.582 176.519 -0.253 0.000 1.208 339 W CA 1.188 58.392 57.345 -0.235 0.000 1.274 339 W CB -0.349 28.909 29.460 -0.337 0.000 1.138 339 W HN 0.132 nan 8.180 nan 0.000 0.515 340 W N -0.058 121.295 121.300 0.089 0.000 2.436 340 W HA -0.078 4.577 4.660 -0.009 0.000 0.284 340 W C 2.237 178.699 176.519 -0.095 0.000 1.225 340 W CA 0.855 58.191 57.345 -0.015 0.000 1.271 340 W CB -0.733 28.756 29.460 0.048 0.000 1.114 340 W HN -0.224 nan 8.180 nan 0.000 0.559 341 L N -0.326 120.972 121.223 0.125 0.000 2.131 341 L HA -0.218 4.116 4.340 -0.009 0.000 0.210 341 L C 2.348 179.191 176.870 -0.044 0.000 1.092 341 L CA 0.688 55.569 54.840 0.068 0.000 0.759 341 L CB -0.813 41.293 42.059 0.079 0.000 0.903 341 L HN 0.068 nan 8.230 nan 0.000 0.435 342 L N -0.706 120.411 121.223 -0.177 0.000 2.109 342 L HA -0.169 4.165 4.340 -0.009 0.000 0.207 342 L C 2.603 179.261 176.870 -0.354 0.000 1.086 342 L CA 1.630 56.285 54.840 -0.308 0.000 0.760 342 L CB -0.569 41.232 42.059 -0.430 0.000 0.910 342 L HN 0.202 nan 8.230 nan 0.000 0.437 343 Q N -0.199 119.333 119.800 -0.447 0.000 2.050 343 Q HA -0.152 4.182 4.340 -0.009 0.000 0.202 343 Q C 2.378 178.308 176.000 -0.117 0.000 0.980 343 Q CA 1.895 57.480 55.803 -0.364 0.000 0.840 343 Q CB -0.690 27.788 28.738 -0.432 0.000 0.898 343 Q HN 0.524 nan 8.270 nan 0.000 0.424 344 L N 0.193 121.412 121.223 -0.005 0.000 2.046 344 L HA -0.166 4.168 4.340 -0.009 0.000 0.208 344 L C 2.426 179.292 176.870 -0.006 0.000 1.077 344 L CA 1.178 56.042 54.840 0.040 0.000 0.747 344 L CB -0.705 41.414 42.059 0.102 0.000 0.896 344 L HN 0.149 nan 8.230 nan 0.000 0.432 345 A N -0.549 122.246 122.820 -0.041 0.000 1.933 345 A HA -0.234 4.081 4.320 -0.009 0.000 0.218 345 A C 2.211 179.747 177.584 -0.080 0.000 1.175 345 A CA 1.463 53.467 52.037 -0.055 0.000 0.628 345 A CB -0.390 18.566 19.000 -0.073 0.000 0.814 345 A HN 0.494 nan 8.150 nan 0.000 0.444 346 Q N -0.984 118.748 119.800 -0.115 0.000 2.083 346 Q HA -0.172 4.162 4.340 -0.009 0.000 0.198 346 Q C 2.125 178.086 176.000 -0.066 0.000 0.969 346 Q CA 1.379 57.120 55.803 -0.104 0.000 0.838 346 Q CB -0.148 28.506 28.738 -0.139 0.000 0.900 346 Q HN 0.854 nan 8.270 nan 0.000 0.436 347 E N 0.703 120.872 120.200 -0.052 0.000 2.077 347 E HA -0.210 4.134 4.350 -0.009 0.000 0.193 347 E C 1.983 178.566 176.600 -0.028 0.000 0.989 347 E CA 0.654 57.037 56.400 -0.029 0.000 0.800 347 E CB 0.046 29.741 29.700 -0.009 0.000 0.746 347 E HN 0.171 nan 8.360 nan 0.000 0.452 348 L N 1.868 123.073 121.223 -0.030 0.000 2.046 348 L HA -0.185 4.149 4.340 -0.009 0.000 0.208 348 L C 2.233 179.042 176.870 -0.102 0.000 1.077 348 L CA 2.043 56.857 54.840 -0.043 0.000 0.747 348 L CB -0.603 41.439 42.059 -0.030 0.000 0.896 348 L HN 0.208 nan 8.230 nan 0.000 0.432 349 E N -0.538 119.602 120.200 -0.100 0.000 2.058 349 E HA -0.263 4.082 4.350 -0.009 0.000 0.194 349 E C 1.972 178.523 176.600 -0.082 0.000 0.997 349 E CA 1.616 57.945 56.400 -0.119 0.000 0.801 349 E CB -0.093 29.576 29.700 -0.052 0.000 0.746 349 E HN 0.655 nan 8.360 nan 0.000 0.450 350 E N 0.027 120.201 120.200 -0.043 0.000 2.058 350 E HA -0.200 4.144 4.350 -0.009 0.000 0.194 350 E C 2.336 178.929 176.600 -0.013 0.000 0.997 350 E CA 0.964 57.354 56.400 -0.016 0.000 0.801 350 E CB -0.069 29.624 29.700 -0.013 0.000 0.746 350 E HN 0.200 nan 8.360 nan 0.000 0.450 351 R N 0.317 120.802 120.500 -0.024 0.000 2.092 351 R HA -0.053 4.282 4.340 -0.009 0.000 0.231 351 R C 2.474 178.770 176.300 -0.006 0.000 1.119 351 R CA 0.725 56.822 56.100 -0.005 0.000 0.970 351 R CB -0.136 30.167 30.300 0.006 0.000 0.864 351 R HN 0.165 nan 8.270 nan 0.000 0.440 352 L N -0.339 120.825 121.223 -0.098 0.000 2.056 352 L HA -0.138 4.196 4.340 -0.009 0.000 0.207 352 L C 2.207 179.090 176.870 0.021 0.000 1.078 352 L CA 1.294 56.019 54.840 -0.192 0.000 0.749 352 L CB -0.480 41.093 42.059 -0.811 0.000 0.901 352 L HN 0.222 nan 8.230 nan 0.000 0.433 353 T N -0.557 114.030 114.554 0.053 0.000 2.746 353 T HA -0.248 4.097 4.350 -0.009 0.000 0.267 353 T C 1.883 176.676 174.700 0.155 0.000 1.039 353 T CA 1.557 63.787 62.100 0.216 0.000 1.142 353 T CB -0.106 68.856 68.868 0.156 0.000 0.866 353 T HN 0.255 nan 8.240 nan 0.000 0.444 354 K N 0.971 121.427 120.400 0.093 0.000 2.057 354 K HA -0.183 4.131 4.320 -0.009 0.000 0.207 354 K C 2.063 178.716 176.600 0.088 0.000 1.049 354 K CA 1.912 58.244 56.287 0.074 0.000 0.931 354 K CB -0.243 32.284 32.500 0.045 0.000 0.714 354 K HN 0.265 nan 8.250 nan 0.000 0.440 355 D N 0.150 120.614 120.400 0.107 0.000 2.117 355 D HA -0.183 4.452 4.640 -0.009 0.000 0.197 355 D C 2.132 178.523 176.300 0.151 0.000 0.987 355 D CA 1.155 55.224 54.000 0.115 0.000 0.829 355 D CB 0.070 40.957 40.800 0.145 0.000 0.961 355 D HN 0.188 nan 8.370 nan 0.000 0.460 356 R N -0.174 120.463 120.500 0.228 0.000 2.081 356 R HA -0.112 4.223 4.340 -0.009 0.000 0.235 356 R C 1.775 178.147 176.300 0.120 0.000 1.131 356 R CA 1.382 57.607 56.100 0.210 0.000 0.960 356 R CB -0.069 30.385 30.300 0.256 0.000 0.856 356 R HN 0.208 nan 8.270 nan 0.000 0.436 357 N N 0.711 119.473 118.700 0.104 0.000 2.171 357 N HA -0.123 4.612 4.740 -0.009 0.000 0.184 357 N C 1.064 176.607 175.510 0.054 0.000 1.021 357 N CA 1.359 54.450 53.050 0.068 0.000 0.854 357 N CB -0.234 38.289 38.487 0.061 0.000 0.994 357 N HN 0.270 nan 8.380 nan 0.000 0.426 358 D N 0.548 120.980 120.400 0.054 0.000 2.137 358 D HA -0.002 4.633 4.640 -0.009 0.000 0.202 358 D C 0.723 177.043 176.300 0.033 0.000 0.970 358 D CA 0.914 54.937 54.000 0.038 0.000 0.837 358 D CB -0.137 40.683 40.800 0.033 0.000 0.981 358 D HN 0.224 nan 8.370 nan 0.000 0.475 359 N N 0.782 119.506 118.700 0.039 0.000 2.200 359 N HA -0.013 4.721 4.740 -0.009 0.000 0.224 359 N C -0.723 174.810 175.510 0.038 0.000 1.179 359 N CA 0.003 53.067 53.050 0.024 0.000 0.877 359 N CB 0.984 39.466 38.487 -0.009 0.000 1.072 359 N HN -0.031 nan 8.380 nan 0.000 0.519 360 D N 1.394 121.827 120.400 0.054 0.000 2.689 360 D HA -0.188 4.447 4.640 -0.009 0.000 0.237 360 D C 0.037 176.384 176.300 0.078 0.000 1.148 360 D CA 0.920 54.954 54.000 0.056 0.000 0.656 360 D CB -0.830 39.993 40.800 0.038 0.000 1.050 360 D HN 0.622 nan 8.370 nan 0.000 0.426 361 R N -2.350 118.225 120.500 0.125 0.000 2.734 361 R HA 0.732 5.067 4.340 -0.009 0.000 0.271 361 R C -0.882 175.590 176.300 0.286 0.000 1.021 361 R CA -1.108 55.110 56.100 0.197 0.000 0.893 361 R CB 1.771 32.208 30.300 0.229 0.000 1.244 361 R HN -0.024 nan 8.270 nan 0.000 0.464 362 V N -1.813 118.269 119.914 0.280 0.000 2.760 362 V HA 0.893 5.008 4.120 -0.009 0.000 0.309 362 V C -0.018 176.117 176.094 0.068 0.000 1.077 362 V CA -0.812 61.618 62.300 0.216 0.000 0.910 362 V CB 1.555 33.354 31.823 -0.041 0.000 1.008 362 V HN 1.085 nan 8.190 nan 0.000 0.424 363 A N 2.866 125.613 122.820 -0.121 0.000 2.371 363 A HA 0.658 4.973 4.320 -0.009 0.000 0.257 363 A C 1.081 178.551 177.584 -0.189 0.000 1.089 363 A CA 0.323 51.986 52.037 -0.622 0.000 0.794 363 A CB 0.770 19.306 19.000 -0.774 0.000 1.029 363 A HN 1.860 nan 8.150 nan 0.000 0.488 364 T N -1.266 113.171 114.554 -0.195 0.000 3.004 364 T HA 0.285 4.630 4.350 -0.009 0.000 0.266 364 T C 0.290 174.951 174.700 -0.065 0.000 0.986 364 T CA 0.226 62.278 62.100 -0.080 0.000 0.902 364 T CB -0.111 68.725 68.868 -0.053 0.000 1.118 364 T HN 0.721 nan 8.240 nan 0.000 0.522 365 Q N 0.519 120.260 119.800 -0.099 0.000 2.372 365 Q HA 0.659 4.993 4.340 -0.009 0.000 0.273 365 Q C -2.243 173.715 176.000 -0.069 0.000 1.078 365 Q CA -1.143 54.621 55.803 -0.065 0.000 0.806 365 Q CB 2.299 31.003 28.738 -0.057 0.000 1.332 365 Q HN 0.302 nan 8.270 nan 0.000 0.435 366 L N 3.856 125.056 121.223 -0.039 0.000 2.333 366 L HA 0.563 4.898 4.340 -0.009 0.000 0.280 366 L C -1.617 175.232 176.870 -0.035 0.000 1.004 366 L CA -0.506 54.315 54.840 -0.033 0.000 0.820 366 L CB 1.887 43.942 42.059 -0.007 0.000 1.247 366 L HN 0.479 nan 8.230 nan 0.000 0.416 367 V N 5.649 125.532 119.914 -0.053 0.000 2.435 367 V HA 0.537 4.652 4.120 -0.009 0.000 0.290 367 V C -0.439 175.617 176.094 -0.063 0.000 1.030 367 V CA -0.684 61.573 62.300 -0.072 0.000 0.881 367 V CB 1.793 33.543 31.823 -0.122 0.000 0.983 367 V HN 0.564 nan 8.190 nan 0.000 0.445 368 V N 4.717 124.608 119.914 -0.039 0.000 2.448 368 V HA 0.789 4.904 4.120 -0.009 0.000 0.295 368 V C -0.184 175.905 176.094 -0.007 0.000 1.025 368 V CA 0.192 62.492 62.300 -0.000 0.000 0.859 368 V CB 2.059 33.897 31.823 0.025 0.000 0.988 368 V HN 0.950 nan 8.190 nan 0.000 0.431 369 S N 6.840 122.557 115.700 0.028 0.000 2.542 369 S HA 0.847 5.312 4.470 -0.009 0.000 0.293 369 S C -0.862 173.807 174.600 0.114 0.000 1.089 369 S CA -0.634 57.592 58.200 0.043 0.000 0.961 369 S CB 1.516 64.706 63.200 -0.016 0.000 1.062 369 S HN 1.054 nan 8.310 nan 0.000 0.483 370 I N 0.533 121.159 120.570 0.093 0.000 3.006 370 I HA 0.673 4.838 4.170 -0.009 0.000 0.306 370 I C -1.190 174.980 176.117 0.088 0.000 1.250 370 I CA -1.092 60.266 61.300 0.097 0.000 0.996 370 I CB 2.225 40.271 38.000 0.078 0.000 1.261 370 I HN 0.565 nan 8.210 nan 0.000 0.442 371 R N 3.051 123.601 120.500 0.084 0.000 2.494 371 R HA 0.696 5.031 4.340 -0.009 0.000 0.305 371 R C -1.086 175.257 176.300 0.071 0.000 0.959 371 R CA -0.599 55.542 56.100 0.069 0.000 0.864 371 R CB 2.336 32.669 30.300 0.055 0.000 1.159 371 R HN 0.715 nan 8.270 nan 0.000 0.446 372 V N 1.137 121.094 119.914 0.072 0.000 2.617 372 V HA 0.377 4.492 4.120 -0.009 0.000 0.298 372 V C 0.074 176.204 176.094 0.060 0.000 1.048 372 V CA -0.965 61.385 62.300 0.083 0.000 0.964 372 V CB 1.491 33.369 31.823 0.092 0.000 1.004 372 V HN 0.793 nan 8.190 nan 0.000 0.466 373 Q N 2.120 121.956 119.800 0.061 0.000 2.286 373 Q HA 0.411 4.746 4.340 -0.009 0.000 0.290 373 Q C 1.238 177.258 176.000 0.034 0.000 1.049 373 Q CA 1.511 57.338 55.803 0.041 0.000 0.923 373 Q CB 0.397 29.160 28.738 0.041 0.000 1.183 373 Q HN 1.730 nan 8.270 nan 0.000 0.383 374 G N 3.210 112.023 108.800 0.022 0.000 2.213 374 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.226 374 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.226 374 G C -0.302 174.608 174.900 0.016 0.000 0.992 374 G CA 0.024 45.135 45.100 0.018 0.000 0.632 374 G HN 0.691 nan 8.290 nan 0.000 0.511 375 D N 0.723 121.135 120.400 0.020 0.000 2.232 375 D HA 0.493 5.128 4.640 -0.009 0.000 0.242 375 D C 1.409 177.717 176.300 0.013 0.000 1.093 375 D CA 0.293 54.304 54.000 0.018 0.000 0.845 375 D CB 1.405 42.221 40.800 0.026 0.000 1.124 375 D HN 0.283 nan 8.370 nan 0.000 0.467 376 K N 3.109 123.514 120.400 0.009 0.000 2.404 376 K HA 0.222 4.536 4.320 -0.009 0.000 0.194 376 K C 0.864 177.467 176.600 0.005 0.000 1.023 376 K CA -0.227 56.063 56.287 0.004 0.000 1.094 376 K CB -0.284 32.216 32.500 0.001 0.000 0.841 376 K HN 0.371 nan 8.250 nan 0.000 0.523 377 R N 0.087 120.593 120.500 0.010 0.000 2.641 377 R HA 0.265 4.599 4.340 -0.009 0.000 0.269 377 R C 1.326 177.638 176.300 0.020 0.000 1.074 377 R CA -0.185 55.923 56.100 0.013 0.000 1.133 377 R CB 0.416 30.725 30.300 0.015 0.000 1.029 377 R HN 0.123 nan 8.270 nan 0.000 0.488 378 L N 1.020 122.257 121.223 0.024 0.000 2.042 378 L HA -0.092 4.243 4.340 -0.009 0.000 0.210 378 L C 0.583 177.490 176.870 0.063 0.000 1.076 378 L CA 1.898 56.762 54.840 0.040 0.000 0.749 378 L CB -0.159 41.929 42.059 0.047 0.000 0.893 378 L HN 0.535 nan 8.230 nan 0.000 0.432 379 S N -2.568 113.163 115.700 0.052 0.000 2.538 379 S HA 0.435 4.899 4.470 -0.009 0.000 0.288 379 S C 0.683 175.306 174.600 0.038 0.000 1.108 379 S CA -0.188 58.045 58.200 0.055 0.000 0.971 379 S CB 1.754 64.980 63.200 0.043 0.000 1.041 379 S HN 0.194 nan 8.310 nan 0.000 0.483 380 S N 3.088 118.815 115.700 0.045 0.000 2.441 380 S HA 0.337 4.802 4.470 -0.009 0.000 0.224 380 S C 0.239 174.858 174.600 0.032 0.000 1.043 380 S CA 0.060 58.283 58.200 0.039 0.000 0.948 380 S CB -0.245 62.985 63.200 0.051 0.000 0.810 380 S HN 0.764 nan 8.310 nan 0.000 0.504 381 L N 0.508 121.753 121.223 0.035 0.000 2.506 381 L HA 0.636 4.971 4.340 -0.009 0.000 0.257 381 L C -1.449 175.430 176.870 0.015 0.000 0.964 381 L CA -0.740 54.114 54.840 0.024 0.000 0.836 381 L CB 2.042 44.121 42.059 0.034 0.000 1.384 381 L HN -0.123 nan 8.230 nan 0.000 0.410 382 R N 3.564 124.062 120.500 -0.003 0.000 2.575 382 R HA 0.649 4.983 4.340 -0.009 0.000 0.293 382 R C -1.462 174.825 176.300 -0.021 0.000 0.983 382 R CA -0.734 55.353 56.100 -0.021 0.000 0.887 382 R CB 1.662 31.938 30.300 -0.039 0.000 1.184 382 R HN 0.718 nan 8.270 nan 0.000 0.445 383 R N 1.946 122.433 120.500 -0.022 0.000 2.808 383 R HA 0.517 4.852 4.340 -0.009 0.000 0.272 383 R C -0.848 175.437 176.300 -0.025 0.000 0.995 383 R CA -0.596 55.492 56.100 -0.020 0.000 0.917 383 R CB 1.781 32.073 30.300 -0.015 0.000 1.217 383 R HN 0.882 nan 8.270 nan 0.000 0.471 384 C N -1.042 118.245 119.300 -0.022 0.000 2.889 384 C HA 0.926 5.381 4.460 -0.009 0.000 0.307 384 C C 0.182 175.165 174.990 -0.012 0.000 1.251 384 C CA -1.012 57.993 59.018 -0.022 0.000 1.593 384 C CB 0.950 28.673 27.740 -0.028 0.000 2.104 384 C HN 1.021 nan 8.230 nan 0.000 0.476 385 C N 0.433 119.728 119.300 -0.008 0.000 3.291 385 C HA 0.927 5.381 4.460 -0.009 0.000 0.316 385 C C 0.265 175.257 174.990 0.003 0.000 1.391 385 C CA -0.057 58.962 59.018 0.002 0.000 1.394 385 C CB 0.836 28.584 27.740 0.013 0.000 1.744 385 C HN 1.942 nan 8.230 nan 0.000 0.461 386 A N 0.949 123.775 122.820 0.009 0.000 2.477 386 A HA 0.510 4.825 4.320 -0.009 0.000 0.246 386 A C -0.368 177.227 177.584 0.019 0.000 1.078 386 A CA -0.188 51.854 52.037 0.008 0.000 0.770 386 A CB 0.009 19.016 19.000 0.011 0.000 1.011 386 A HN 1.212 nan 8.150 nan 0.000 0.494 387 L N 3.919 125.150 121.223 0.014 0.000 2.287 387 L HA 0.286 4.620 4.340 -0.009 0.000 0.280 387 L C 1.237 178.136 176.870 0.049 0.000 1.055 387 L CA 0.032 54.896 54.840 0.041 0.000 0.863 387 L CB 0.854 42.931 42.059 0.031 0.000 1.245 387 L HN 1.025 nan 8.230 nan 0.000 0.432 388 T N 0.184 114.768 114.554 0.050 0.000 3.014 388 T HA 0.267 4.611 4.350 -0.009 0.000 0.250 388 T C 0.833 175.547 174.700 0.023 0.000 1.060 388 T CA -0.106 62.009 62.100 0.025 0.000 1.040 388 T CB 0.263 69.143 68.868 0.019 0.000 0.971 388 T HN 0.411 nan 8.240 nan 0.000 0.497 389 R N -0.169 120.379 120.500 0.080 0.000 2.621 389 R HA 0.362 4.697 4.340 -0.009 0.000 0.284 389 R C -1.369 175.085 176.300 0.256 0.000 0.998 389 R CA -0.741 55.417 56.100 0.096 0.000 0.895 389 R CB 1.841 32.184 30.300 0.073 0.000 1.195 389 R HN 0.308 nan 8.270 nan 0.000 0.450 390 Y N 1.705 122.015 120.300 0.016 0.000 2.623 390 Y HA 0.039 4.584 4.550 -0.009 0.000 0.341 390 Y C 0.218 176.134 175.900 0.027 0.000 1.292 390 Y CA -0.343 57.769 58.100 0.020 0.000 1.840 390 Y CB 0.315 38.789 38.460 0.024 0.000 1.865 390 Y HN 0.361 nan 8.280 nan 0.000 0.440 391 D N 1.091 121.591 120.400 0.168 0.000 2.549 391 D HA 0.295 4.930 4.640 -0.009 0.000 0.251 391 D C 0.444 176.794 176.300 0.084 0.000 1.153 391 D CA -0.206 53.865 54.000 0.118 0.000 0.861 391 D CB 1.884 42.751 40.800 0.112 0.000 1.207 391 D HN 0.428 nan 8.370 nan 0.000 0.543 392 A N 3.673 126.520 122.820 0.044 0.000 1.933 392 A HA -0.208 4.107 4.320 -0.009 0.000 0.218 392 A C 1.581 179.127 177.584 -0.064 0.000 1.175 392 A CA 1.536 53.549 52.037 -0.040 0.000 0.628 392 A CB -0.683 18.249 19.000 -0.115 0.000 0.814 392 A HN 0.772 nan 8.150 nan 0.000 0.444 393 H N -0.698 118.379 119.070 0.012 0.000 2.357 393 H HA -0.068 4.483 4.556 -0.009 0.000 0.301 393 H C 2.106 177.469 175.328 0.059 0.000 1.082 393 H CA 1.879 57.938 56.048 0.019 0.000 1.342 393 H CB 0.039 29.799 29.762 -0.004 0.000 1.389 393 H HN 0.541 nan 8.280 nan 0.000 0.511 394 K N 0.359 120.860 120.400 0.167 0.000 2.057 394 K HA -0.124 4.190 4.320 -0.009 0.000 0.206 394 K C 1.944 178.636 176.600 0.153 0.000 1.050 394 K CA 1.270 57.647 56.287 0.150 0.000 0.935 394 K CB 0.020 32.587 32.500 0.112 0.000 0.715 394 K HN 0.232 nan 8.250 nan 0.000 0.439 395 M N 0.762 120.423 119.600 0.102 0.000 2.132 395 M HA -0.145 4.329 4.480 -0.009 0.000 0.263 395 M C 2.314 178.663 176.300 0.082 0.000 1.065 395 M CA 1.942 57.288 55.300 0.077 0.000 1.122 395 M CB -0.187 32.435 32.600 0.038 0.000 1.365 395 M HN 0.258 nan 8.290 nan 0.000 0.411 396 S N -1.147 114.593 115.700 0.067 0.000 2.406 396 S HA -0.193 4.272 4.470 -0.009 0.000 0.228 396 S C 1.656 176.343 174.600 0.145 0.000 1.020 396 S CA 1.397 59.637 58.200 0.067 0.000 0.965 396 S CB -0.743 62.444 63.200 -0.021 0.000 0.798 396 S HN 0.542 nan 8.310 nan 0.000 0.488 397 H N 1.981 121.104 119.070 0.088 0.000 2.357 397 H HA 0.008 4.558 4.556 -0.009 0.000 0.301 397 H C 1.421 176.847 175.328 0.162 0.000 1.082 397 H CA 2.003 58.130 56.048 0.131 0.000 1.342 397 H CB -0.433 29.395 29.762 0.110 0.000 1.389 397 H HN 0.297 nan 8.280 nan 0.000 0.511 398 D N 0.085 120.574 120.400 0.147 0.000 2.144 398 D HA -0.090 4.544 4.640 -0.009 0.000 0.200 398 D C 2.211 178.537 176.300 0.043 0.000 0.978 398 D CA 1.273 55.318 54.000 0.076 0.000 0.833 398 D CB -0.613 40.247 40.800 0.099 0.000 0.961 398 D HN 0.541 nan 8.370 nan 0.000 0.470 399 A N 0.178 123.042 122.820 0.072 0.000 1.902 399 A HA -0.163 4.152 4.320 -0.009 0.000 0.217 399 A C 2.112 179.740 177.584 0.074 0.000 1.181 399 A CA 0.961 53.038 52.037 0.067 0.000 0.623 399 A CB -0.988 18.061 19.000 0.082 0.000 0.818 399 A HN 0.275 nan 8.150 nan 0.000 0.443 400 F N 0.996 120.929 119.950 -0.028 0.000 2.146 400 F HA -0.123 4.399 4.527 -0.009 0.000 0.298 400 F C 2.503 178.297 175.800 -0.010 0.000 1.096 400 F CA 2.096 60.091 58.000 -0.010 0.000 1.275 400 F CB -0.377 38.607 39.000 -0.026 0.000 1.008 400 F HN 0.197 nan 8.300 nan 0.000 0.480 401 T N 0.260 114.786 114.554 -0.048 0.000 2.720 401 T HA -0.208 4.136 4.350 -0.009 0.000 0.268 401 T C 2.108 176.735 174.700 -0.123 0.000 1.037 401 T CA 2.008 64.044 62.100 -0.106 0.000 1.144 401 T CB -0.681 68.137 68.868 -0.084 0.000 0.864 401 T HN 0.323 nan 8.240 nan 0.000 0.444 402 V N 0.794 120.659 119.914 -0.083 0.000 3.041 402 V HA 0.140 4.255 4.120 -0.009 0.000 0.260 402 V C 1.942 177.991 176.094 -0.075 0.000 1.105 402 V CA 1.155 63.418 62.300 -0.061 0.000 1.125 402 V CB -1.015 30.791 31.823 -0.027 0.000 0.730 402 V HN 0.717 nan 8.190 nan 0.000 0.479 403 I N -1.292 119.210 120.570 -0.113 0.000 4.181 403 I HA 0.248 4.412 4.170 -0.009 0.000 0.331 403 I C 2.155 178.230 176.117 -0.069 0.000 1.312 403 I CA 0.518 61.788 61.300 -0.050 0.000 1.146 403 I CB -0.277 37.736 38.000 0.022 0.000 1.074 403 I HN 0.218 nan 8.210 nan 0.000 0.402 404 K N 1.595 121.791 120.400 -0.341 0.000 2.218 404 K HA -0.139 4.176 4.320 -0.009 0.000 0.205 404 K C 0.956 177.363 176.600 -0.320 0.000 1.046 404 K CA 2.249 58.251 56.287 -0.474 0.000 0.933 404 K CB -0.825 31.215 32.500 -0.767 0.000 0.728 404 K HN 0.401 nan 8.250 nan 0.000 0.454 405 N N 0.051 118.624 118.700 -0.211 0.000 2.463 405 N HA -0.003 4.732 4.740 -0.009 0.000 0.181 405 N C 1.063 176.458 175.510 -0.193 0.000 1.078 405 N CA 0.409 53.351 53.050 -0.181 0.000 0.902 405 N CB 0.071 38.489 38.487 -0.114 0.000 0.970 405 N HN 0.225 nan 8.380 nan 0.000 0.451 406 C N 0.710 119.909 119.300 -0.170 0.000 2.456 406 C HA 0.079 4.534 4.460 -0.009 0.000 0.279 406 C C 0.967 175.769 174.990 -0.313 0.000 1.427 406 C CA -0.231 58.707 59.018 -0.132 0.000 1.778 406 C CB -1.613 26.145 27.740 0.029 0.000 1.842 406 C HN 0.404 nan 8.230 nan 0.000 0.531 407 N N 0.751 119.042 118.700 -0.680 0.000 2.434 407 N HA -0.034 4.700 4.740 -0.009 0.000 0.268 407 N C 1.075 176.289 175.510 -0.493 0.000 1.256 407 N CA 0.782 53.231 53.050 -1.000 0.000 0.914 407 N CB 0.946 38.585 38.487 -1.413 0.000 1.088 407 N HN 0.535 nan 8.380 nan 0.000 0.478 408 T N -0.379 113.960 114.554 -0.359 0.000 3.086 408 T HA 0.095 4.439 4.350 -0.009 0.000 0.250 408 T C 0.850 175.451 174.700 -0.165 0.000 1.074 408 T CA -0.407 61.572 62.100 -0.202 0.000 0.988 408 T CB -0.153 68.638 68.868 -0.128 0.000 0.988 408 T HN 0.316 nan 8.240 nan 0.000 0.530 409 S N 0.524 116.102 115.700 -0.202 0.000 2.549 409 S HA 0.426 4.891 4.470 -0.009 0.000 0.286 409 S C 1.687 176.231 174.600 -0.093 0.000 1.314 409 S CA -0.021 58.106 58.200 -0.122 0.000 1.062 409 S CB 0.435 63.571 63.200 -0.107 0.000 0.865 409 S HN 0.521 nan 8.310 nan 0.000 0.498 410 G N 4.441 113.207 108.800 -0.056 0.000 2.421 410 G HA2 0.085 4.040 3.960 -0.009 0.000 0.217 410 G HA3 0.085 4.040 3.960 -0.009 0.000 0.217 410 G C 0.462 175.344 174.900 -0.030 0.000 1.143 410 G CA 0.131 45.206 45.100 -0.042 0.000 0.784 410 G HN 0.733 nan 8.290 nan 0.000 0.541 411 I N 0.917 121.474 120.570 -0.021 0.000 2.441 411 I HA 0.326 4.491 4.170 -0.009 0.000 0.287 411 I C 1.961 178.082 176.117 0.006 0.000 1.049 411 I CA -0.185 61.114 61.300 -0.003 0.000 1.381 411 I CB 1.466 39.471 38.000 0.008 0.000 1.409 411 I HN 0.262 nan 8.210 nan 0.000 0.523 412 Q N 4.739 124.549 119.800 0.017 0.000 2.061 412 Q HA -0.208 4.127 4.340 -0.009 0.000 0.204 412 Q C 2.177 178.218 176.000 0.068 0.000 0.984 412 Q CA 2.443 58.268 55.803 0.038 0.000 0.846 412 Q CB -1.568 27.193 28.738 0.038 0.000 0.902 412 Q HN 0.949 nan 8.270 nan 0.000 0.421 413 T N 0.321 114.911 114.554 0.061 0.000 2.833 413 T HA 0.020 4.364 4.350 -0.009 0.000 0.269 413 T C 1.087 175.853 174.700 0.110 0.000 1.054 413 T CA 1.166 63.311 62.100 0.075 0.000 1.135 413 T CB -0.022 68.876 68.868 0.050 0.000 0.869 413 T HN 0.497 nan 8.240 nan 0.000 0.466 414 E N -0.364 119.894 120.200 0.097 0.000 2.318 414 E HA 0.303 4.648 4.350 -0.009 0.000 0.265 414 E C -1.092 175.619 176.600 0.184 0.000 1.069 414 E CA -0.903 55.574 56.400 0.127 0.000 0.893 414 E CB 0.974 30.718 29.700 0.074 0.000 1.076 414 E HN 0.551 nan 8.360 nan 0.000 0.414 415 W N 2.013 123.338 121.300 0.042 0.000 2.600 415 W HA 0.347 5.001 4.660 -0.009 0.000 0.325 415 W C -1.072 175.462 176.519 0.026 0.000 1.034 415 W CA -0.555 56.818 57.345 0.047 0.000 1.226 415 W CB 1.283 30.783 29.460 0.067 0.000 1.379 415 W HN 0.431 nan 8.180 nan 0.000 0.466 416 S N 5.807 121.446 115.700 -0.101 0.000 2.537 416 S HA 0.616 5.081 4.470 -0.009 0.000 0.270 416 S C -2.995 171.556 174.600 -0.083 0.000 1.142 416 S CA -1.389 56.832 58.200 0.035 0.000 0.870 416 S CB 2.705 65.910 63.200 0.008 0.000 1.112 416 S HN 0.301 nan 8.310 nan 0.000 0.466 417 P HA 0.353 nan 4.420 nan 0.000 0.275 417 P C -2.638 174.822 177.300 0.267 0.000 1.227 417 P CA -1.384 61.793 63.100 0.128 0.000 0.781 417 P CB -0.493 31.259 31.700 0.086 0.000 0.906 418 P HA -0.010 nan 4.420 nan 0.000 0.266 418 P C -0.269 177.102 177.300 0.118 0.000 1.186 418 P CA 0.627 63.840 63.100 0.187 0.000 0.767 418 P CB 0.495 32.251 31.700 0.094 0.000 0.820 419 L N 2.459 123.680 121.223 -0.003 0.000 2.275 419 L HA 0.247 4.581 4.340 -0.009 0.000 0.288 419 L C 1.713 178.585 176.870 0.004 0.000 1.046 419 L CA -0.267 54.553 54.840 -0.033 0.000 0.805 419 L CB 0.977 42.918 42.059 -0.197 0.000 1.193 419 L HN 0.439 nan 8.230 nan 0.000 0.426 420 T N -0.483 114.109 114.554 0.063 0.000 3.086 420 T HA 0.265 4.609 4.350 -0.009 0.000 0.250 420 T C 0.378 175.157 174.700 0.131 0.000 1.074 420 T CA -0.025 62.129 62.100 0.090 0.000 0.988 420 T CB 0.435 69.322 68.868 0.031 0.000 0.988 420 T HN 0.432 nan 8.240 nan 0.000 0.530 421 M N 1.110 120.809 119.600 0.165 0.000 2.426 421 M HA 0.451 4.926 4.480 -0.009 0.000 0.289 421 M C -2.465 173.943 176.300 0.179 0.000 1.168 421 M CA -0.697 54.690 55.300 0.145 0.000 0.933 421 M CB 2.371 34.997 32.600 0.044 0.000 1.750 421 M HN 0.101 nan 8.290 nan 0.000 0.494 422 L N 4.151 125.504 121.223 0.216 0.000 2.386 422 L HA 0.683 5.018 4.340 -0.009 0.000 0.271 422 L C -1.541 175.447 176.870 0.197 0.000 0.993 422 L CA -0.676 54.286 54.840 0.204 0.000 0.819 422 L CB 2.369 44.576 42.059 0.246 0.000 1.294 422 L HN 0.590 nan 8.230 nan 0.000 0.414 423 F N 4.045 124.026 119.950 0.052 0.000 2.573 423 F HA 0.581 5.103 4.527 -0.009 0.000 0.316 423 F C -1.376 174.444 175.800 0.034 0.000 1.148 423 F CA -0.950 57.072 58.000 0.036 0.000 0.940 423 F CB 1.571 40.584 39.000 0.023 0.000 1.214 423 F HN 0.152 nan 8.300 nan 0.000 0.448 424 L N 5.897 127.457 121.223 0.562 0.000 2.333 424 L HA 0.551 4.885 4.340 -0.009 0.000 0.280 424 L C -1.011 176.018 176.870 0.265 0.000 1.004 424 L CA -0.746 54.256 54.840 0.269 0.000 0.820 424 L CB 1.834 43.988 42.059 0.158 0.000 1.247 424 L HN 0.684 nan 8.230 nan 0.000 0.416 425 C N 3.449 122.779 119.300 0.051 0.000 2.482 425 C HA 0.819 5.273 4.460 -0.009 0.000 0.317 425 C C 0.258 175.241 174.990 -0.011 0.000 1.197 425 C CA -0.463 58.565 59.018 0.017 0.000 1.432 425 C CB 0.998 28.626 27.740 -0.186 0.000 2.062 425 C HN 0.881 nan 8.230 nan 0.000 0.471 426 A N 4.594 127.421 122.820 0.012 0.000 2.289 426 A HA 0.818 5.133 4.320 -0.009 0.000 0.298 426 A C 0.324 177.856 177.584 -0.086 0.000 1.208 426 A CA 0.199 52.194 52.037 -0.070 0.000 0.845 426 A CB 0.552 19.489 19.000 -0.105 0.000 1.125 426 A HN 1.267 nan 8.150 nan 0.000 0.517 427 T N -0.898 113.549 114.554 -0.178 0.000 2.696 427 T HA 0.617 4.962 4.350 -0.009 0.000 0.291 427 T C -0.529 174.042 174.700 -0.215 0.000 1.095 427 T CA -0.856 61.176 62.100 -0.112 0.000 1.026 427 T CB 0.702 69.558 68.868 -0.020 0.000 1.390 427 T HN 0.762 nan 8.240 nan 0.000 0.513 428 K N 0.533 120.914 120.400 -0.031 0.000 3.619 428 K HA -0.135 4.179 4.320 -0.009 0.000 0.275 428 K C -1.034 175.535 176.600 -0.051 0.000 0.993 428 K CA 0.098 56.381 56.287 -0.005 0.000 0.787 428 K CB -1.931 30.550 32.500 -0.031 0.000 1.431 428 K HN 0.520 nan 8.250 nan 0.000 0.451 429 F N 0.698 120.676 119.950 0.045 0.000 2.459 429 F HA 0.140 4.662 4.527 -0.009 0.000 0.346 429 F C 1.280 177.105 175.800 0.042 0.000 1.128 429 F CA 0.428 58.460 58.000 0.055 0.000 1.268 429 F CB 1.358 40.392 39.000 0.057 0.000 1.161 429 F HN 0.167 nan 8.300 nan 0.000 0.583 430 S N 1.785 117.611 115.700 0.210 0.000 2.541 430 S HA 0.772 5.237 4.470 -0.009 0.000 0.280 430 S C -0.665 174.009 174.600 0.123 0.000 1.112 430 S CA -0.826 57.449 58.200 0.125 0.000 0.925 430 S CB 1.081 64.318 63.200 0.061 0.000 1.067 430 S HN 0.873 nan 8.310 nan 0.000 0.479 431 A N 2.783 125.656 122.820 0.088 0.000 2.498 431 A HA 0.578 4.893 4.320 -0.009 0.000 0.239 431 A C 0.608 178.224 177.584 0.053 0.000 1.068 431 A CA 0.332 52.411 52.037 0.071 0.000 0.766 431 A CB -0.339 18.691 19.000 0.050 0.000 1.003 431 A HN 1.444 nan 8.150 nan 0.000 0.497 432 S N 0.000 115.730 115.700 0.050 0.000 2.498 432 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 432 S CA 0.000 58.216 58.200 0.027 0.000 1.107 432 S CB 0.000 63.212 63.200 0.019 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517