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 3mr4_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMATGQDRV VALVDMDCFF VQVEQRQNPH LRNKPCAVVQ YKSWKGGGII DATA SEQUENCE AVSYEARAFG VTRSMWADDA KKLCPDLLLA QVRESRGKAN LTKYREASVE DATA SEQUENCE VMEIMSRFAV IERASIDEAY VDLTSAVQER LQKLQGQPIS ADLLPSTYIE DATA SEQUENCE GLPQGXXXXX XXVQKEGMRK QGLFQWLDSL QIDNLTSPDL QLTVGAVIVE DATA SEQUENCE EMRAAIERET GFQCSAGISH NKVLAKLACG LNKPNRQTLV SHGSVPQLFS DATA SEQUENCE QMPIRKIRSL GGKLGASVIE ILGIEYMGEL TQFTESQLQS HFGEKNGSWL DATA SEQUENCE YAMCRGIEHD PVKPRQLPKT IGCSKNFPGK TALATREQVQ WWLLQLAQEL DATA SEQUENCE EERLTKDRND NDRVATQLVV SIRVQGDKRL SSLRRCCALT RYDAHKMSHD DATA SEQUENCE AFTVIKNCNX XXIQTEWSPP LTMLFLCATK FS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.268 177.300 -0.053 0.000 1.155 -1 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 -1 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 0 H N 0.786 119.804 119.070 -0.086 0.000 2.679 0 H HA 0.219 4.542 4.556 -0.388 0.000 0.369 0 H C 1.278 176.567 175.328 -0.066 0.000 1.178 0 H CA 0.456 56.464 56.048 -0.067 0.000 1.419 0 H CB 1.029 30.754 29.762 -0.061 0.000 1.458 0 H HN -0.139 nan 8.280 nan 0.000 0.605 1 M N 2.238 121.989 119.600 0.251 0.000 2.254 1 M HA -0.095 4.153 4.480 -0.387 0.000 0.265 1 M C 2.269 178.699 176.300 0.216 0.000 1.066 1 M CA 1.203 56.617 55.300 0.190 0.000 1.123 1 M CB -0.762 31.899 32.600 0.103 0.000 1.388 1 M HN 0.708 nan 8.290 nan 0.000 0.425 2 A N 0.484 123.442 122.820 0.230 0.000 1.917 2 A HA -0.168 3.920 4.320 -0.387 0.000 0.219 2 A C 2.017 179.592 177.584 -0.016 0.000 1.182 2 A CA 2.399 54.440 52.037 0.007 0.000 0.633 2 A CB -1.094 17.730 19.000 -0.293 0.000 0.819 2 A HN 0.598 nan 8.150 nan 0.000 0.448 3 T N -4.122 110.388 114.554 -0.073 0.000 3.163 3 T HA 0.427 4.544 4.350 -0.387 0.000 0.252 3 T C 1.095 175.608 174.700 -0.312 0.000 1.056 3 T CA 0.863 62.832 62.100 -0.218 0.000 0.947 3 T CB -0.265 68.401 68.868 -0.336 0.000 1.016 3 T HN 1.713 nan 8.240 nan 0.000 0.554 4 G N 1.818 110.561 108.800 -0.096 0.000 2.356 4 G HA2 -0.273 3.455 3.960 -0.387 0.000 0.296 4 G HA3 -0.273 3.455 3.960 -0.387 0.000 0.296 4 G C 0.194 174.960 174.900 -0.224 0.000 1.022 4 G CA 0.422 45.483 45.100 -0.066 0.000 0.961 4 G HN 0.635 nan 8.290 nan 0.000 0.510 5 Q N -0.456 119.146 119.800 -0.330 0.000 2.157 5 Q HA 0.114 4.222 4.340 -0.387 0.000 0.229 5 Q C 1.638 177.457 176.000 -0.303 0.000 0.827 5 Q CA 0.289 55.676 55.803 -0.692 0.000 1.055 5 Q CB 0.413 28.746 28.738 -0.675 0.000 1.157 5 Q HN 0.738 nan 8.270 nan 0.000 0.482 6 D N -0.087 120.265 120.400 -0.079 0.000 2.317 6 D HA -0.082 4.325 4.640 -0.387 0.000 0.211 6 D C 0.429 176.779 176.300 0.083 0.000 0.966 6 D CA 0.579 54.587 54.000 0.013 0.000 0.876 6 D CB 0.393 41.214 40.800 0.035 0.000 0.927 6 D HN 0.086 nan 8.370 nan 0.000 0.519 7 R N -0.680 119.916 120.500 0.159 0.000 2.930 7 R HA 0.676 4.784 4.340 -0.387 0.000 0.257 7 R C -1.148 175.293 176.300 0.236 0.000 1.107 7 R CA -0.950 55.252 56.100 0.170 0.000 0.999 7 R CB 2.517 32.898 30.300 0.134 0.000 1.209 7 R HN -0.196 nan 8.270 nan 0.000 0.486 8 V N 1.706 121.700 119.914 0.133 0.000 2.407 8 V HA 0.465 4.352 4.120 -0.387 0.000 0.291 8 V C -0.910 175.220 176.094 0.060 0.000 1.018 8 V CA -0.661 61.680 62.300 0.069 0.000 0.842 8 V CB 1.655 33.511 31.823 0.055 0.000 0.996 8 V HN 0.413 nan 8.190 nan 0.000 0.426 9 V N 3.644 123.585 119.914 0.044 0.000 2.735 9 V HA 0.941 4.829 4.120 -0.387 0.000 0.310 9 V C 0.127 176.259 176.094 0.063 0.000 1.061 9 V CA -0.468 61.877 62.300 0.074 0.000 0.913 9 V CB 1.969 33.851 31.823 0.098 0.000 1.005 9 V HN 0.974 nan 8.190 nan 0.000 0.428 10 A N 3.853 126.722 122.820 0.081 0.000 2.413 10 A HA 0.975 5.063 4.320 -0.387 0.000 0.307 10 A C -1.529 176.079 177.584 0.039 0.000 1.087 10 A CA -0.617 51.443 52.037 0.038 0.000 0.750 10 A CB 1.809 20.805 19.000 -0.006 0.000 1.296 10 A HN 0.932 nan 8.150 nan 0.000 0.423 11 L N 1.870 123.062 121.223 -0.052 0.000 2.381 11 L HA 0.747 4.854 4.340 -0.387 0.000 0.274 11 L C -1.450 175.302 176.870 -0.196 0.000 0.988 11 L CA -0.340 54.363 54.840 -0.228 0.000 0.824 11 L CB 2.091 43.967 42.059 -0.304 0.000 1.263 11 L HN 0.441 nan 8.230 nan 0.000 0.410 12 V N 4.377 124.157 119.914 -0.223 0.000 2.409 12 V HA 0.533 4.421 4.120 -0.387 0.000 0.291 12 V C -0.903 175.070 176.094 -0.201 0.000 1.020 12 V CA -0.564 61.631 62.300 -0.175 0.000 0.848 12 V CB 1.544 33.279 31.823 -0.147 0.000 0.990 12 V HN 0.775 nan 8.190 nan 0.000 0.430 13 D N 5.194 125.492 120.400 -0.170 0.000 2.649 13 D HA 0.371 4.779 4.640 -0.387 0.000 0.249 13 D C -0.575 175.640 176.300 -0.141 0.000 1.112 13 D CA -0.631 53.262 54.000 -0.178 0.000 0.850 13 D CB 1.879 42.586 40.800 -0.154 0.000 1.399 13 D HN 0.247 nan 8.370 nan 0.000 0.503 14 M N 2.127 121.611 119.600 -0.193 0.000 2.245 14 M HA 0.139 4.387 4.480 -0.387 0.000 0.344 14 M C -0.051 176.254 176.300 0.008 0.000 1.170 14 M CA 0.021 55.254 55.300 -0.111 0.000 1.135 14 M CB 0.094 32.548 32.600 -0.243 0.000 1.574 14 M HN 0.236 nan 8.290 nan 0.000 0.452 15 D N 2.303 122.753 120.400 0.083 0.000 2.348 15 D HA 0.146 4.554 4.640 -0.387 0.000 0.253 15 D C 0.644 177.089 176.300 0.242 0.000 1.161 15 D CA 0.151 54.256 54.000 0.176 0.000 0.876 15 D CB 0.465 41.339 40.800 0.123 0.000 1.160 15 D HN 0.964 nan 8.370 nan 0.000 0.459 16 C N 2.450 121.889 119.300 0.232 0.000 3.267 16 C HA -0.244 3.984 4.460 -0.387 0.000 0.260 16 C C 1.779 176.861 174.990 0.154 0.000 1.396 16 C CA -0.877 58.216 59.018 0.125 0.000 2.176 16 C CB -3.045 24.772 27.740 0.129 0.000 1.417 16 C HN 0.668 nan 8.230 nan 0.000 0.517 17 F N 1.498 121.425 119.950 -0.039 0.000 2.045 17 F HA -0.082 4.211 4.527 -0.389 0.000 0.297 17 F C 1.950 177.824 175.800 0.123 0.000 1.114 17 F CA 2.534 60.516 58.000 -0.029 0.000 1.207 17 F CB -0.672 38.287 39.000 -0.068 0.000 0.964 17 F HN 0.410 nan 8.300 nan 0.000 0.486 18 F N 0.023 119.763 119.950 -0.350 0.000 2.126 18 F HA -0.177 4.119 4.527 -0.385 0.000 0.299 18 F C 2.569 178.255 175.800 -0.190 0.000 1.096 18 F CA 1.239 58.949 58.000 -0.484 0.000 1.255 18 F CB -1.613 37.052 39.000 -0.557 0.000 0.997 18 F HN -0.155 nan 8.300 nan 0.000 0.479 19 V N -0.204 119.770 119.914 0.100 0.000 2.287 19 V HA -0.310 3.578 4.120 -0.387 0.000 0.248 19 V C 2.348 178.504 176.094 0.105 0.000 1.053 19 V CA 1.888 64.245 62.300 0.095 0.000 1.027 19 V CB -0.744 31.130 31.823 0.083 0.000 0.646 19 V HN 0.356 nan 8.190 nan 0.000 0.447 20 Q N -0.699 119.167 119.800 0.111 0.000 2.124 20 Q HA -0.157 3.951 4.340 -0.387 0.000 0.202 20 Q C 2.348 178.499 176.000 0.252 0.000 0.977 20 Q CA 1.665 57.589 55.803 0.202 0.000 0.850 20 Q CB -0.249 28.659 28.738 0.284 0.000 0.901 20 Q HN 0.565 nan 8.270 nan 0.000 0.429 21 V N 1.357 121.311 119.914 0.066 0.000 2.343 21 V HA -0.231 3.657 4.120 -0.387 0.000 0.247 21 V C 2.128 178.288 176.094 0.110 0.000 1.051 21 V CA 1.651 64.021 62.300 0.116 0.000 1.036 21 V CB -0.441 31.314 31.823 -0.113 0.000 0.654 21 V HN 0.309 nan 8.190 nan 0.000 0.451 22 E N 0.050 120.303 120.200 0.089 0.000 2.072 22 E HA -0.228 3.890 4.350 -0.387 0.000 0.191 22 E C 2.273 178.911 176.600 0.063 0.000 0.985 22 E CA 1.179 57.617 56.400 0.064 0.000 0.801 22 E CB -0.349 29.398 29.700 0.079 0.000 0.750 22 E HN 0.685 nan 8.360 nan 0.000 0.452 23 Q N 0.193 120.049 119.800 0.092 0.000 2.234 23 Q HA -0.128 3.980 4.340 -0.387 0.000 0.206 23 Q C 2.234 178.273 176.000 0.065 0.000 0.980 23 Q CA 0.934 56.788 55.803 0.084 0.000 0.869 23 Q CB -0.121 28.683 28.738 0.111 0.000 0.912 23 Q HN 0.118 nan 8.270 nan 0.000 0.436 24 R N 0.482 121.032 120.500 0.084 0.000 2.090 24 R HA -0.118 3.990 4.340 -0.387 0.000 0.228 24 R C 2.037 178.334 176.300 -0.004 0.000 1.110 24 R CA 1.135 57.252 56.100 0.028 0.000 0.973 24 R CB 0.174 30.487 30.300 0.022 0.000 0.869 24 R HN 0.253 nan 8.270 nan 0.000 0.440 25 Q N -0.182 119.619 119.800 0.001 0.000 2.083 25 Q HA -0.079 4.029 4.340 -0.387 0.000 0.198 25 Q C 0.069 176.040 176.000 -0.048 0.000 0.969 25 Q CA 1.003 56.789 55.803 -0.028 0.000 0.838 25 Q CB 0.202 28.919 28.738 -0.035 0.000 0.900 25 Q HN 0.065 nan 8.270 nan 0.000 0.436 26 N N -0.203 118.473 118.700 -0.039 0.000 2.626 26 N HA 0.142 4.650 4.740 -0.387 0.000 0.242 26 N C -2.450 173.032 175.510 -0.046 0.000 1.005 26 N CA -2.128 50.875 53.050 -0.079 0.000 0.905 26 N CB 1.379 39.828 38.487 -0.064 0.000 1.128 26 N HN -0.188 nan 8.380 nan 0.000 0.512 27 P HA -0.138 nan 4.420 nan 0.000 0.217 27 P C 0.654 178.035 177.300 0.134 0.000 1.148 27 P CA 1.441 64.559 63.100 0.029 0.000 0.828 27 P CB 0.046 31.764 31.700 0.031 0.000 0.783 28 H N -1.359 117.721 119.070 0.016 0.000 2.489 28 H HA -0.051 4.272 4.556 -0.388 0.000 0.295 28 H C 1.753 177.094 175.328 0.021 0.000 1.082 28 H CA 0.289 56.347 56.048 0.016 0.000 1.295 28 H CB -0.457 29.313 29.762 0.012 0.000 1.380 28 H HN 0.142 nan 8.280 nan 0.000 0.548 29 L N 0.711 122.018 121.223 0.141 0.000 2.478 29 L HA -0.014 4.094 4.340 -0.387 0.000 0.223 29 L C 0.773 177.694 176.870 0.086 0.000 1.140 29 L CA 0.223 55.120 54.840 0.095 0.000 0.842 29 L CB -0.011 42.093 42.059 0.073 0.000 0.953 29 L HN 0.143 nan 8.230 nan 0.000 0.452 30 R N 1.134 121.688 120.500 0.089 0.000 2.623 30 R HA -0.015 4.093 4.340 -0.387 0.000 0.271 30 R C 0.340 176.685 176.300 0.076 0.000 1.043 30 R CA -0.121 56.028 56.100 0.082 0.000 1.083 30 R CB 0.000 30.345 30.300 0.074 0.000 0.974 30 R HN 0.151 nan 8.270 nan 0.000 0.436 31 N N 0.957 119.704 118.700 0.079 0.000 2.721 31 N HA -0.203 4.304 4.740 -0.387 0.000 0.249 31 N C -1.151 174.405 175.510 0.078 0.000 1.072 31 N CA 1.354 54.450 53.050 0.076 0.000 0.710 31 N CB -0.755 37.769 38.487 0.062 0.000 0.993 31 N HN 0.549 nan 8.380 nan 0.000 0.547 32 K N -0.319 120.128 120.400 0.080 0.000 2.508 32 K HA 0.398 4.486 4.320 -0.387 0.000 0.260 32 K C -2.654 173.989 176.600 0.070 0.000 0.949 32 K CA -1.711 54.619 56.287 0.070 0.000 0.834 32 K CB 2.866 35.396 32.500 0.049 0.000 1.365 32 K HN -0.184 nan 8.250 nan 0.000 0.437 33 P HA 0.060 nan 4.420 nan 0.000 0.271 33 P C -0.506 176.791 177.300 -0.005 0.000 1.226 33 P CA -0.193 62.930 63.100 0.038 0.000 0.765 33 P CB 0.074 31.759 31.700 -0.024 0.000 0.835 34 C N 1.325 120.633 119.300 0.013 0.000 3.332 34 C HA 0.976 5.203 4.460 -0.387 0.000 0.329 34 C C -0.594 174.399 174.990 0.005 0.000 1.434 34 C CA -0.861 58.160 59.018 0.006 0.000 1.314 34 C CB 1.398 29.156 27.740 0.029 0.000 1.664 34 C HN 0.721 nan 8.230 nan 0.000 0.457 35 A N -0.264 122.560 122.820 0.007 0.000 2.588 35 A HA 0.913 5.001 4.320 -0.387 0.000 0.290 35 A C -1.768 175.833 177.584 0.027 0.000 1.136 35 A CA -0.512 51.527 52.037 0.004 0.000 0.681 35 A CB 1.140 20.130 19.000 -0.016 0.000 1.282 35 A HN 1.663 nan 8.150 nan 0.000 0.421 36 V N 0.812 120.744 119.914 0.031 0.000 2.588 36 V HA 0.627 4.515 4.120 -0.387 0.000 0.304 36 V C -0.317 175.807 176.094 0.050 0.000 1.042 36 V CA -0.384 61.956 62.300 0.067 0.000 0.877 36 V CB 1.539 33.435 31.823 0.122 0.000 0.996 36 V HN 1.259 nan 8.190 nan 0.000 0.425 37 V N 1.608 121.561 119.914 0.065 0.000 2.919 37 V HA 0.649 4.537 4.120 -0.387 0.000 0.316 37 V C -0.049 176.093 176.094 0.080 0.000 1.077 37 V CA -0.920 61.410 62.300 0.050 0.000 0.977 37 V CB 1.736 33.591 31.823 0.052 0.000 1.039 37 V HN 0.704 nan 8.190 nan 0.000 0.441 38 Q N 0.636 120.466 119.800 0.050 0.000 2.584 38 Q HA 0.093 4.200 4.340 -0.387 0.000 0.235 38 Q C 0.979 177.022 176.000 0.072 0.000 1.079 38 Q CA 0.686 56.527 55.803 0.062 0.000 0.977 38 Q CB 0.365 29.080 28.738 -0.038 0.000 1.293 38 Q HN 1.069 nan 8.270 nan 0.000 0.553 39 Y N -0.345 120.008 120.300 0.088 0.000 2.403 39 Y HA -0.004 4.313 4.550 -0.387 0.000 0.291 39 Y C 0.175 176.133 175.900 0.097 0.000 1.143 39 Y CA 0.765 58.916 58.100 0.086 0.000 1.257 39 Y CB 0.053 38.557 38.460 0.075 0.000 0.984 39 Y HN 0.194 nan 8.280 nan 0.000 0.550 40 K N 1.535 121.643 120.400 -0.487 0.000 2.276 40 K HA 0.274 4.362 4.320 -0.387 0.000 0.283 40 K C -0.482 176.134 176.600 0.026 0.000 1.044 40 K CA -0.162 55.983 56.287 -0.236 0.000 0.944 40 K CB 0.973 33.270 32.500 -0.340 0.000 1.012 40 K HN 0.030 nan 8.250 nan 0.000 0.472 41 S N 3.329 119.092 115.700 0.106 0.000 2.466 41 S HA 0.220 4.458 4.470 -0.387 0.000 0.313 41 S C -1.484 173.249 174.600 0.221 0.000 1.078 41 S CA -0.682 57.603 58.200 0.141 0.000 1.115 41 S CB -0.080 63.186 63.200 0.110 0.000 1.006 41 S HN 0.512 nan 8.310 nan 0.000 0.487 42 W N 3.466 124.775 121.300 0.014 0.000 3.132 42 W HA 0.420 4.848 4.660 -0.387 0.000 0.337 42 W C -0.281 176.168 176.519 -0.117 0.000 1.082 42 W CA -1.180 56.123 57.345 -0.069 0.000 1.242 42 W CB 0.402 29.801 29.460 -0.101 0.000 1.354 42 W HN 0.633 nan 8.180 nan 0.000 0.461 43 K N 4.368 124.312 120.400 -0.760 0.000 3.129 43 K HA -0.176 3.911 4.320 -0.387 0.000 0.273 43 K C 1.012 177.491 176.600 -0.202 0.000 1.123 43 K CA 1.298 57.153 56.287 -0.720 0.000 0.800 43 K CB -1.402 30.310 32.500 -1.314 0.000 1.238 43 K HN 1.416 nan 8.250 nan 0.000 0.492 44 G N -1.160 107.584 108.800 -0.093 0.000 2.205 44 G HA2 -0.156 3.572 3.960 -0.387 0.000 0.261 44 G HA3 -0.156 3.572 3.960 -0.387 0.000 0.261 44 G C 0.505 175.459 174.900 0.090 0.000 0.980 44 G CA 0.519 45.625 45.100 0.010 0.000 0.632 44 G HN 1.500 nan 8.290 nan 0.000 0.533 45 G N -1.461 107.450 108.800 0.184 0.000 2.697 45 G HA2 0.519 4.247 3.960 -0.387 0.000 0.686 45 G HA3 0.519 4.247 3.960 -0.387 0.000 0.686 45 G C 0.513 175.534 174.900 0.201 0.000 1.179 45 G CA 0.559 45.782 45.100 0.205 0.000 0.765 45 G HN 2.065 nan 8.290 nan 0.000 0.649 46 G N -0.318 108.541 108.800 0.098 0.000 2.442 46 G HA2 0.573 4.301 3.960 -0.387 0.000 0.249 46 G HA3 0.573 4.301 3.960 -0.387 0.000 0.249 46 G C 0.411 175.250 174.900 -0.101 0.000 1.263 46 G CA -0.524 44.490 45.100 -0.143 0.000 0.846 46 G HN 0.951 nan 8.290 nan 0.000 0.555 47 I N 2.528 123.005 120.570 -0.154 0.000 2.331 47 I HA 0.227 4.165 4.170 -0.387 0.000 0.292 47 I C 1.119 177.161 176.117 -0.125 0.000 0.998 47 I CA -0.452 60.785 61.300 -0.105 0.000 1.267 47 I CB 1.532 39.473 38.000 -0.099 0.000 1.386 47 I HN 0.593 nan 8.210 nan 0.000 0.476 48 I N 2.301 122.811 120.570 -0.099 0.000 3.883 48 I HA 0.509 4.447 4.170 -0.387 0.000 0.305 48 I C 0.785 176.788 176.117 -0.190 0.000 1.247 48 I CA 0.073 61.285 61.300 -0.146 0.000 1.350 48 I CB 0.406 38.328 38.000 -0.130 0.000 1.194 48 I HN 0.478 nan 8.210 nan 0.000 0.441 49 A N 1.634 124.372 122.820 -0.137 0.000 2.398 49 A HA 0.765 4.853 4.320 -0.387 0.000 0.301 49 A C -0.923 176.610 177.584 -0.085 0.000 1.041 49 A CA -0.398 51.554 52.037 -0.141 0.000 0.711 49 A CB 1.917 20.830 19.000 -0.143 0.000 1.240 49 A HN 0.010 nan 8.150 nan 0.000 0.420 50 V N 2.122 121.967 119.914 -0.115 0.000 2.656 50 V HA 0.585 4.473 4.120 -0.387 0.000 0.307 50 V C 0.694 176.714 176.094 -0.123 0.000 1.051 50 V CA -0.356 61.881 62.300 -0.105 0.000 0.893 50 V CB 1.904 33.650 31.823 -0.129 0.000 0.999 50 V HN 1.169 nan 8.190 nan 0.000 0.426 51 S N 3.267 118.940 115.700 -0.043 0.000 2.593 51 S HA 0.248 4.485 4.470 -0.387 0.000 0.269 51 S C 0.700 175.283 174.600 -0.028 0.000 1.334 51 S CA 0.016 58.229 58.200 0.021 0.000 1.015 51 S CB 0.321 63.569 63.200 0.081 0.000 0.912 51 S HN 0.542 nan 8.310 nan 0.000 0.541 52 Y N 1.114 121.441 120.300 0.046 0.000 2.293 52 Y HA -0.044 4.272 4.550 -0.390 0.000 0.291 52 Y C 2.450 178.389 175.900 0.067 0.000 1.137 52 Y CA 1.714 59.839 58.100 0.042 0.000 1.202 52 Y CB -0.393 38.085 38.460 0.029 0.000 0.990 52 Y HN 0.702 nan 8.280 nan 0.000 0.537 53 E N 0.022 120.354 120.200 0.220 0.000 2.085 53 E HA -0.215 3.903 4.350 -0.387 0.000 0.194 53 E C 2.318 179.090 176.600 0.287 0.000 0.994 53 E CA 1.339 57.868 56.400 0.214 0.000 0.801 53 E CB -0.461 29.357 29.700 0.197 0.000 0.743 53 E HN 0.431 nan 8.360 nan 0.000 0.453 54 A N 0.654 123.600 122.820 0.211 0.000 2.014 54 A HA -0.121 3.966 4.320 -0.387 0.000 0.218 54 A C 1.959 179.665 177.584 0.203 0.000 1.163 54 A CA 1.098 53.270 52.037 0.226 0.000 0.652 54 A CB -0.278 18.755 19.000 0.055 0.000 0.808 54 A HN 0.066 nan 8.150 nan 0.000 0.449 55 R N -0.356 120.187 120.500 0.071 0.000 2.120 55 R HA -0.095 4.013 4.340 -0.387 0.000 0.234 55 R C 2.378 178.703 176.300 0.041 0.000 1.123 55 R CA 1.055 57.157 56.100 0.004 0.000 0.975 55 R CB -0.431 29.802 30.300 -0.111 0.000 0.866 55 R HN 0.517 nan 8.270 nan 0.000 0.446 56 A N 0.625 123.476 122.820 0.050 0.000 1.940 56 A HA -0.151 3.937 4.320 -0.387 0.000 0.219 56 A C 1.700 179.208 177.584 -0.127 0.000 1.176 56 A CA 1.205 53.197 52.037 -0.075 0.000 0.631 56 A CB -0.589 18.303 19.000 -0.180 0.000 0.814 56 A HN 0.254 nan 8.150 nan 0.000 0.446 57 F N -0.623 119.323 119.950 -0.007 0.000 2.699 57 F HA 0.242 4.539 4.527 -0.385 0.000 0.298 57 F C 1.967 177.757 175.800 -0.016 0.000 1.154 57 F CA 1.019 59.014 58.000 -0.009 0.000 1.457 57 F CB -0.046 38.950 39.000 -0.008 0.000 1.106 57 F HN 0.412 nan 8.300 nan 0.000 0.585 58 G N -0.247 108.622 108.800 0.116 0.000 2.176 58 G HA2 -0.249 3.479 3.960 -0.387 0.000 0.232 58 G HA3 -0.249 3.479 3.960 -0.387 0.000 0.232 58 G C 0.169 175.091 174.900 0.036 0.000 0.986 58 G CA -0.053 45.080 45.100 0.054 0.000 0.643 58 G HN 0.103 nan 8.290 nan 0.000 0.522 59 V N 2.050 121.995 119.914 0.051 0.000 2.655 59 V HA 0.547 4.434 4.120 -0.387 0.000 0.300 59 V C 1.010 177.082 176.094 -0.037 0.000 1.044 59 V CA 1.135 63.439 62.300 0.006 0.000 1.095 59 V CB 1.140 32.965 31.823 0.004 0.000 0.952 59 V HN 1.051 nan 8.190 nan 0.000 0.485 60 T N 2.657 117.178 114.554 -0.056 0.000 2.900 60 T HA 0.586 4.703 4.350 -0.387 0.000 0.303 60 T C -0.438 174.199 174.700 -0.105 0.000 1.142 60 T CA -1.141 60.908 62.100 -0.085 0.000 1.007 60 T CB 1.624 70.445 68.868 -0.078 0.000 1.156 60 T HN 0.851 nan 8.240 nan 0.000 0.490 61 R N 1.049 121.475 120.500 -0.124 0.000 2.694 61 R HA 0.528 4.636 4.340 -0.387 0.000 0.268 61 R C 0.507 176.712 176.300 -0.158 0.000 1.061 61 R CA 0.334 56.349 56.100 -0.141 0.000 1.133 61 R CB 0.199 30.409 30.300 -0.152 0.000 1.020 61 R HN 1.280 nan 8.270 nan 0.000 0.475 62 S N 0.891 116.472 115.700 -0.198 0.000 3.149 62 S HA -0.135 4.103 4.470 -0.387 0.000 0.276 62 S C -0.262 174.154 174.600 -0.306 0.000 1.312 62 S CA 1.077 59.131 58.200 -0.244 0.000 0.994 62 S CB -1.385 61.707 63.200 -0.179 0.000 1.217 62 S HN 0.805 nan 8.310 nan 0.000 0.681 63 M N -0.477 118.950 119.600 -0.288 0.000 2.518 63 M HA 0.694 4.942 4.480 -0.387 0.000 0.300 63 M C -0.591 175.550 176.300 -0.266 0.000 1.175 63 M CA -0.916 54.217 55.300 -0.279 0.000 0.890 63 M CB 1.028 33.557 32.600 -0.119 0.000 1.710 63 M HN 0.214 nan 8.290 nan 0.000 0.453 64 W N 1.913 123.177 121.300 -0.059 0.000 2.223 64 W HA 0.407 4.836 4.660 -0.385 0.000 0.334 64 W C 1.312 177.779 176.519 -0.087 0.000 1.334 64 W CA 0.189 57.482 57.345 -0.087 0.000 1.246 64 W CB 0.488 29.863 29.460 -0.142 0.000 1.184 64 W HN 0.943 nan 8.180 nan 0.000 0.563 65 A N 2.214 125.143 122.820 0.181 0.000 1.892 65 A HA -0.278 3.810 4.320 -0.387 0.000 0.218 65 A C 1.768 179.373 177.584 0.035 0.000 1.188 65 A CA 2.180 54.260 52.037 0.072 0.000 0.631 65 A CB -0.529 18.508 19.000 0.061 0.000 0.822 65 A HN 0.705 nan 8.150 nan 0.000 0.447 66 D N -0.012 120.399 120.400 0.018 0.000 2.117 66 D HA -0.102 4.306 4.640 -0.387 0.000 0.198 66 D C 1.307 177.599 176.300 -0.014 0.000 0.982 66 D CA 1.348 55.330 54.000 -0.030 0.000 0.828 66 D CB -0.527 40.217 40.800 -0.094 0.000 0.967 66 D HN 0.368 nan 8.370 nan 0.000 0.464 67 D N 0.410 120.824 120.400 0.023 0.000 2.178 67 D HA -0.072 4.335 4.640 -0.387 0.000 0.201 67 D C 1.929 178.242 176.300 0.022 0.000 0.980 67 D CA 0.983 55.001 54.000 0.031 0.000 0.842 67 D CB -0.171 40.683 40.800 0.090 0.000 0.948 67 D HN 0.152 nan 8.370 nan 0.000 0.472 68 A N 0.585 123.418 122.820 0.021 0.000 1.968 68 A HA -0.121 3.967 4.320 -0.387 0.000 0.217 68 A C 2.064 179.636 177.584 -0.020 0.000 1.169 68 A CA 0.893 52.930 52.037 0.000 0.000 0.638 68 A CB -0.101 18.894 19.000 -0.008 0.000 0.812 68 A HN -0.052 nan 8.150 nan 0.000 0.446 69 K N 0.433 120.817 120.400 -0.027 0.000 2.032 69 K HA -0.146 3.942 4.320 -0.387 0.000 0.209 69 K C 1.849 178.423 176.600 -0.045 0.000 1.048 69 K CA 1.812 58.071 56.287 -0.047 0.000 0.927 69 K CB -0.385 32.090 32.500 -0.042 0.000 0.712 69 K HN 0.373 nan 8.250 nan 0.000 0.441 70 K N 0.883 121.268 120.400 -0.026 0.000 2.063 70 K HA -0.066 4.022 4.320 -0.387 0.000 0.208 70 K C 2.160 178.760 176.600 0.000 0.000 1.048 70 K CA 0.953 57.231 56.287 -0.015 0.000 0.928 70 K CB -0.260 32.234 32.500 -0.009 0.000 0.713 70 K HN 0.070 nan 8.250 nan 0.000 0.442 71 L N -1.059 120.171 121.223 0.011 0.000 2.109 71 L HA -0.089 4.019 4.340 -0.387 0.000 0.207 71 L C 0.820 177.726 176.870 0.059 0.000 1.086 71 L CA 0.460 55.332 54.840 0.052 0.000 0.760 71 L CB 0.112 42.208 42.059 0.062 0.000 0.910 71 L HN 0.228 nan 8.230 nan 0.000 0.437 72 C N 0.253 119.516 119.300 -0.063 0.000 3.188 72 C HA 0.356 4.584 4.460 -0.387 0.000 0.230 72 C C -1.325 173.495 174.990 -0.283 0.000 1.239 72 C CA -1.484 57.348 59.018 -0.309 0.000 1.494 72 C CB -0.081 27.382 27.740 -0.461 0.000 1.798 72 C HN 0.069 nan 8.230 nan 0.000 0.458 73 P HA -0.108 nan 4.420 nan 0.000 0.218 73 P C 1.004 178.211 177.300 -0.154 0.000 1.146 73 P CA 1.580 64.602 63.100 -0.129 0.000 0.813 73 P CB 0.135 31.789 31.700 -0.077 0.000 0.778 74 D N -1.399 118.854 120.400 -0.246 0.000 2.363 74 D HA -0.018 4.389 4.640 -0.387 0.000 0.220 74 D C 0.744 176.929 176.300 -0.191 0.000 0.994 74 D CA 0.158 54.036 54.000 -0.202 0.000 0.890 74 D CB -0.352 40.307 40.800 -0.234 0.000 0.906 74 D HN 0.092 nan 8.370 nan 0.000 0.530 75 L N 1.526 122.615 121.223 -0.224 0.000 2.640 75 L HA -0.092 4.015 4.340 -0.387 0.000 0.280 75 L C -0.491 176.329 176.870 -0.082 0.000 1.229 75 L CA 0.370 55.117 54.840 -0.155 0.000 0.919 75 L CB 0.104 42.083 42.059 -0.134 0.000 1.168 75 L HN -0.187 nan 8.230 nan 0.000 0.496 76 L N 6.321 127.513 121.223 -0.052 0.000 2.325 76 L HA 0.547 4.655 4.340 -0.387 0.000 0.278 76 L C -0.251 176.616 176.870 -0.005 0.000 1.023 76 L CA -0.053 54.776 54.840 -0.018 0.000 0.811 76 L CB 1.517 43.576 42.059 0.001 0.000 1.249 76 L HN 0.470 nan 8.230 nan 0.000 0.431 77 L N 2.319 123.546 121.223 0.007 0.000 2.342 77 L HA 0.942 5.049 4.340 -0.387 0.000 0.271 77 L C -0.337 176.553 176.870 0.034 0.000 1.008 77 L CA -0.762 54.089 54.840 0.019 0.000 0.818 77 L CB 1.973 44.042 42.059 0.017 0.000 1.296 77 L HN 0.731 nan 8.230 nan 0.000 0.427 78 A N 2.440 125.288 122.820 0.047 0.000 2.449 78 A HA 0.703 4.790 4.320 -0.387 0.000 0.302 78 A C -1.248 176.384 177.584 0.078 0.000 1.048 78 A CA -0.468 51.605 52.037 0.060 0.000 0.708 78 A CB 2.171 21.212 19.000 0.068 0.000 1.274 78 A HN 0.699 nan 8.150 nan 0.000 0.410 79 Q N 0.911 120.762 119.800 0.085 0.000 2.413 79 Q HA 0.635 4.742 4.340 -0.387 0.000 0.276 79 Q C -1.175 174.901 176.000 0.127 0.000 1.099 79 Q CA -0.781 55.088 55.803 0.109 0.000 0.814 79 Q CB 2.256 31.055 28.738 0.102 0.000 1.379 79 Q HN 0.624 nan 8.270 nan 0.000 0.436 80 V N 3.643 123.658 119.914 0.169 0.000 2.637 80 V HA 0.185 4.073 4.120 -0.387 0.000 0.296 80 V C 0.413 176.585 176.094 0.130 0.000 1.046 80 V CA -0.372 62.033 62.300 0.175 0.000 1.066 80 V CB 0.562 32.528 31.823 0.240 0.000 0.968 80 V HN 0.722 nan 8.190 nan 0.000 0.483 81 R N 2.945 123.476 120.500 0.052 0.000 2.784 81 R HA 0.263 4.370 4.340 -0.387 0.000 0.266 81 R C 0.057 176.373 176.300 0.027 0.000 1.044 81 R CA -0.125 55.992 56.100 0.027 0.000 1.151 81 R CB 0.373 30.655 30.300 -0.029 0.000 1.037 81 R HN 0.856 nan 8.270 nan 0.000 0.478 82 E N 0.254 120.465 120.200 0.018 0.000 2.195 82 E HA 0.353 4.470 4.350 -0.387 0.000 0.271 82 E C -1.191 175.378 176.600 -0.052 0.000 0.923 82 E CA -0.438 55.934 56.400 -0.046 0.000 0.790 82 E CB 1.351 31.064 29.700 0.021 0.000 1.155 82 E HN 0.459 nan 8.360 nan 0.000 0.402 83 S N 2.959 118.602 115.700 -0.095 0.000 2.575 83 S HA 0.334 4.572 4.470 -0.387 0.000 0.278 83 S C -0.843 173.726 174.600 -0.053 0.000 1.139 83 S CA -0.867 57.299 58.200 -0.057 0.000 0.954 83 S CB 1.517 64.682 63.200 -0.059 0.000 1.054 83 S HN 0.696 nan 8.310 nan 0.000 0.483 84 R N 1.402 121.892 120.500 -0.017 0.000 3.416 84 R HA -0.231 3.877 4.340 -0.387 0.000 0.263 84 R C 1.034 177.395 176.300 0.101 0.000 1.053 84 R CA 0.604 56.690 56.100 -0.023 0.000 0.705 84 R CB -2.338 27.902 30.300 -0.100 0.000 1.124 84 R HN 1.454 nan 8.270 nan 0.000 0.444 85 G N -0.182 108.710 108.800 0.154 0.000 2.175 85 G HA2 -0.418 3.310 3.960 -0.387 0.000 0.265 85 G HA3 -0.418 3.310 3.960 -0.387 0.000 0.265 85 G C 0.138 175.006 174.900 -0.052 0.000 0.979 85 G CA 1.329 46.595 45.100 0.277 0.000 0.663 85 G HN 0.667 nan 8.290 nan 0.000 0.533 86 K N -1.108 119.134 120.400 -0.264 0.000 2.409 86 K HA 0.880 4.968 4.320 -0.387 0.000 0.252 86 K C 0.242 176.427 176.600 -0.691 0.000 1.036 86 K CA -0.534 55.389 56.287 -0.606 0.000 0.871 86 K CB 1.299 33.663 32.500 -0.226 0.000 1.374 86 K HN 0.939 nan 8.250 nan 0.000 0.459 87 A N 1.039 123.499 122.820 -0.601 0.000 2.445 87 A HA 0.124 4.212 4.320 -0.387 0.000 0.242 87 A C -0.400 177.134 177.584 -0.082 0.000 1.075 87 A CA -0.305 51.618 52.037 -0.190 0.000 0.777 87 A CB -0.158 18.931 19.000 0.148 0.000 1.013 87 A HN 0.718 nan 8.150 nan 0.000 0.493 88 N N 1.820 120.500 118.700 -0.033 0.000 2.479 88 N HA 0.384 4.892 4.740 -0.387 0.000 0.261 88 N C -0.544 174.946 175.510 -0.034 0.000 0.979 88 N CA -0.309 52.714 53.050 -0.045 0.000 0.930 88 N CB 1.007 39.452 38.487 -0.071 0.000 1.172 88 N HN 0.546 nan 8.380 nan 0.000 0.499 89 L N 2.520 123.740 121.223 -0.004 0.000 2.818 89 L HA 0.190 4.298 4.340 -0.387 0.000 0.243 89 L C 1.621 178.430 176.870 -0.102 0.000 1.185 89 L CA -0.076 54.788 54.840 0.041 0.000 0.988 89 L CB 0.093 42.276 42.059 0.207 0.000 1.292 89 L HN 0.404 nan 8.230 nan 0.000 0.519 90 T N 0.540 115.001 114.554 -0.156 0.000 2.665 90 T HA -0.220 3.897 4.350 -0.387 0.000 0.268 90 T C 1.929 176.504 174.700 -0.208 0.000 1.035 90 T CA 1.938 63.955 62.100 -0.138 0.000 1.151 90 T CB -0.102 68.698 68.868 -0.114 0.000 0.862 90 T HN 0.514 nan 8.240 nan 0.000 0.438 91 K N 0.604 120.761 120.400 -0.404 0.000 2.097 91 K HA -0.156 3.931 4.320 -0.387 0.000 0.206 91 K C 1.914 178.297 176.600 -0.362 0.000 1.049 91 K CA 1.586 57.628 56.287 -0.409 0.000 0.933 91 K CB -0.699 31.479 32.500 -0.537 0.000 0.717 91 K HN 0.370 nan 8.250 nan 0.000 0.442 92 Y N 1.775 121.934 120.300 -0.235 0.000 2.200 92 Y HA 0.004 4.323 4.550 -0.386 0.000 0.290 92 Y C 2.579 178.511 175.900 0.052 0.000 1.137 92 Y CA 0.798 58.751 58.100 -0.244 0.000 1.163 92 Y CB -0.558 37.603 38.460 -0.499 0.000 0.988 92 Y HN -0.016 nan 8.280 nan 0.000 0.518 93 R N 0.484 121.087 120.500 0.171 0.000 2.105 93 R HA -0.165 3.943 4.340 -0.387 0.000 0.239 93 R C 1.981 178.359 176.300 0.130 0.000 1.135 93 R CA 1.694 57.891 56.100 0.161 0.000 0.967 93 R CB -0.379 29.977 30.300 0.094 0.000 0.861 93 R HN 0.522 nan 8.270 nan 0.000 0.442 94 E N 0.384 120.629 120.200 0.076 0.000 2.150 94 E HA -0.134 3.983 4.350 -0.387 0.000 0.193 94 E C 1.986 178.671 176.600 0.142 0.000 0.985 94 E CA 1.039 57.484 56.400 0.075 0.000 0.814 94 E CB -0.027 29.686 29.700 0.021 0.000 0.752 94 E HN 0.357 nan 8.360 nan 0.000 0.466 95 A N 1.033 123.970 122.820 0.195 0.000 1.929 95 A HA -0.134 3.954 4.320 -0.387 0.000 0.216 95 A C 2.253 180.059 177.584 0.370 0.000 1.176 95 A CA 1.410 53.644 52.037 0.329 0.000 0.628 95 A CB -0.436 18.721 19.000 0.263 0.000 0.816 95 A HN 0.208 nan 8.150 nan 0.000 0.444 96 S N -0.287 115.640 115.700 0.378 0.000 2.359 96 S HA -0.157 4.081 4.470 -0.387 0.000 0.224 96 S C 1.919 176.586 174.600 0.111 0.000 1.035 96 S CA 1.855 60.171 58.200 0.192 0.000 1.018 96 S CB -0.548 62.754 63.200 0.171 0.000 0.876 96 S HN 0.298 nan 8.310 nan 0.000 0.448 97 V N 1.869 121.856 119.914 0.123 0.000 2.332 97 V HA -0.178 3.709 4.120 -0.387 0.000 0.248 97 V C 2.526 178.682 176.094 0.104 0.000 1.055 97 V CA 2.265 64.620 62.300 0.091 0.000 1.038 97 V CB -0.853 31.018 31.823 0.080 0.000 0.651 97 V HN 0.559 nan 8.190 nan 0.000 0.450 98 E N -0.210 120.079 120.200 0.148 0.000 2.038 98 E HA -0.212 3.906 4.350 -0.387 0.000 0.195 98 E C 2.241 178.934 176.600 0.156 0.000 1.000 98 E CA 1.824 58.321 56.400 0.162 0.000 0.803 98 E CB -0.282 29.558 29.700 0.234 0.000 0.750 98 E HN 0.476 nan 8.360 nan 0.000 0.448 99 V N 1.332 121.348 119.914 0.171 0.000 2.295 99 V HA -0.291 3.596 4.120 -0.387 0.000 0.246 99 V C 2.341 178.476 176.094 0.068 0.000 1.049 99 V CA 1.492 63.866 62.300 0.123 0.000 1.024 99 V CB -0.418 31.442 31.823 0.061 0.000 0.648 99 V HN 0.334 nan 8.190 nan 0.000 0.447 100 M N -0.398 119.229 119.600 0.046 0.000 2.117 100 M HA -0.182 4.065 4.480 -0.387 0.000 0.262 100 M C 2.148 178.485 176.300 0.060 0.000 1.065 100 M CA 1.633 56.954 55.300 0.035 0.000 1.114 100 M CB -1.256 31.357 32.600 0.023 0.000 1.361 100 M HN 0.455 nan 8.290 nan 0.000 0.408 101 E N 0.387 120.629 120.200 0.071 0.000 2.110 101 E HA -0.143 3.974 4.350 -0.387 0.000 0.193 101 E C 2.077 178.736 176.600 0.098 0.000 0.988 101 E CA 1.031 57.475 56.400 0.074 0.000 0.804 101 E CB -0.147 29.594 29.700 0.068 0.000 0.745 101 E HN 0.493 nan 8.360 nan 0.000 0.458 102 I N 0.498 121.138 120.570 0.117 0.000 2.315 102 I HA -0.270 3.668 4.170 -0.387 0.000 0.248 102 I C 2.440 178.702 176.117 0.242 0.000 1.117 102 I CA 0.970 62.372 61.300 0.170 0.000 1.404 102 I CB -0.166 37.928 38.000 0.156 0.000 1.071 102 I HN 0.163 nan 8.210 nan 0.000 0.419 103 M N 0.266 119.956 119.600 0.149 0.000 2.175 103 M HA -0.153 4.094 4.480 -0.387 0.000 0.264 103 M C 2.595 179.021 176.300 0.210 0.000 1.063 103 M CA 1.886 57.270 55.300 0.140 0.000 1.119 103 M CB -0.471 32.148 32.600 0.032 0.000 1.377 103 M HN 0.341 nan 8.290 nan 0.000 0.415 104 S N 0.472 116.258 115.700 0.143 0.000 2.440 104 S HA -0.151 4.087 4.470 -0.387 0.000 0.238 104 S C 1.806 176.477 174.600 0.118 0.000 1.010 104 S CA 1.039 59.307 58.200 0.113 0.000 0.972 104 S CB -0.450 62.795 63.200 0.074 0.000 0.774 104 S HN 0.446 nan 8.310 nan 0.000 0.501 105 R N -0.369 120.219 120.500 0.147 0.000 2.092 105 R HA 0.131 4.239 4.340 -0.387 0.000 0.231 105 R C 1.697 177.966 176.300 -0.051 0.000 1.119 105 R CA 1.702 57.815 56.100 0.021 0.000 0.970 105 R CB -0.392 29.883 30.300 -0.043 0.000 0.864 105 R HN 0.509 nan 8.270 nan 0.000 0.440 106 F N -0.382 119.580 119.950 0.020 0.000 2.335 106 F HA 0.222 4.520 4.527 -0.382 0.000 0.296 106 F C 0.897 176.710 175.800 0.021 0.000 1.091 106 F CA 0.464 58.476 58.000 0.020 0.000 1.399 106 F CB 0.207 39.218 39.000 0.019 0.000 1.067 106 F HN -0.019 nan 8.300 nan 0.000 0.520 107 A N -0.895 122.053 122.820 0.214 0.000 2.586 107 A HA 0.561 4.649 4.320 -0.387 0.000 0.291 107 A C -1.075 176.571 177.584 0.103 0.000 1.062 107 A CA -0.714 51.401 52.037 0.130 0.000 0.666 107 A CB 0.265 19.341 19.000 0.127 0.000 1.281 107 A HN 0.034 nan 8.150 nan 0.000 0.421 108 V N -0.007 119.953 119.914 0.077 0.000 2.811 108 V HA 0.701 4.589 4.120 -0.387 0.000 0.302 108 V C 0.302 176.440 176.094 0.072 0.000 1.063 108 V CA 0.097 62.437 62.300 0.066 0.000 1.088 108 V CB 0.338 32.193 31.823 0.053 0.000 0.982 108 V HN 1.318 nan 8.190 nan 0.000 0.485 109 I N -0.269 120.341 120.570 0.067 0.000 2.957 109 I HA 0.762 4.699 4.170 -0.387 0.000 0.310 109 I C -0.437 175.724 176.117 0.074 0.000 1.063 109 I CA -0.867 60.475 61.300 0.071 0.000 1.033 109 I CB 2.262 40.295 38.000 0.054 0.000 1.230 109 I HN 0.817 nan 8.210 nan 0.000 0.447 110 E N 3.775 124.037 120.200 0.104 0.000 2.145 110 E HA 0.300 4.418 4.350 -0.387 0.000 0.262 110 E C -0.910 175.761 176.600 0.117 0.000 0.883 110 E CA -0.863 55.604 56.400 0.113 0.000 0.748 110 E CB 1.295 31.081 29.700 0.145 0.000 1.140 110 E HN 0.608 nan 8.360 nan 0.000 0.417 111 R N 3.495 124.035 120.500 0.066 0.000 2.351 111 R HA 0.197 4.304 4.340 -0.387 0.000 0.318 111 R C 0.175 176.511 176.300 0.060 0.000 1.055 111 R CA 0.474 56.594 56.100 0.034 0.000 0.968 111 R CB 0.708 31.016 30.300 0.013 0.000 0.974 111 R HN 0.636 nan 8.270 nan 0.000 0.439 112 A N 2.928 125.780 122.820 0.053 0.000 2.169 112 A HA 0.099 4.186 4.320 -0.387 0.000 0.210 112 A C 0.337 177.938 177.584 0.028 0.000 1.168 112 A CA 0.841 52.936 52.037 0.096 0.000 0.813 112 A CB 0.219 19.333 19.000 0.190 0.000 0.861 112 A HN 0.773 nan 8.150 nan 0.000 0.481 113 S N -2.490 113.195 115.700 -0.024 0.000 2.683 113 S HA 0.375 4.613 4.470 -0.387 0.000 0.269 113 S C 0.572 175.140 174.600 -0.054 0.000 1.165 113 S CA 0.121 58.302 58.200 -0.033 0.000 0.840 113 S CB -0.233 62.932 63.200 -0.057 0.000 1.169 113 S HN 0.313 nan 8.310 nan 0.000 0.490 114 I N 1.072 121.623 120.570 -0.031 0.000 2.361 114 I HA -0.077 3.861 4.170 -0.387 0.000 0.251 114 I C 1.132 177.127 176.117 -0.203 0.000 1.133 114 I CA 2.291 63.586 61.300 -0.009 0.000 1.413 114 I CB -0.091 37.997 38.000 0.147 0.000 1.073 114 I HN 0.830 nan 8.210 nan 0.000 0.424 115 D N 0.177 120.383 120.400 -0.324 0.000 2.535 115 D HA 0.038 4.446 4.640 -0.387 0.000 0.229 115 D C 0.000 176.054 176.300 -0.410 0.000 1.238 115 D CA -0.217 53.397 54.000 -0.644 0.000 0.824 115 D CB 0.109 40.414 40.800 -0.824 0.000 1.045 115 D HN 0.605 nan 8.370 nan 0.000 0.500 116 E N -0.534 119.501 120.200 -0.274 0.000 2.390 116 E HA 0.681 4.798 4.350 -0.387 0.000 0.277 116 E C -1.778 174.691 176.600 -0.218 0.000 0.939 116 E CA -1.328 54.921 56.400 -0.253 0.000 0.769 116 E CB 2.191 31.735 29.700 -0.261 0.000 1.251 116 E HN 0.045 nan 8.360 nan 0.000 0.450 117 A N 1.624 124.292 122.820 -0.253 0.000 2.574 117 A HA 0.568 4.656 4.320 -0.387 0.000 0.297 117 A C -2.012 175.425 177.584 -0.245 0.000 1.062 117 A CA -0.755 51.173 52.037 -0.182 0.000 0.686 117 A CB 0.964 19.920 19.000 -0.074 0.000 1.285 117 A HN 0.539 nan 8.150 nan 0.000 0.403 118 Y N 0.328 120.620 120.300 -0.013 0.000 2.320 118 Y HA 0.530 4.849 4.550 -0.386 0.000 0.324 118 Y C 0.311 176.214 175.900 0.004 0.000 1.190 118 Y CA -0.212 57.886 58.100 -0.003 0.000 1.215 118 Y CB 1.877 40.343 38.460 0.010 0.000 1.221 118 Y HN 0.455 nan 8.280 nan 0.000 0.486 119 V N 1.819 121.835 119.914 0.170 0.000 2.588 119 V HA 0.252 4.140 4.120 -0.387 0.000 0.304 119 V C -1.001 175.157 176.094 0.107 0.000 1.042 119 V CA -1.033 61.331 62.300 0.107 0.000 0.877 119 V CB 1.854 33.710 31.823 0.056 0.000 0.996 119 V HN 0.646 nan 8.190 nan 0.000 0.425 120 D N 3.678 124.134 120.400 0.093 0.000 2.412 120 D HA 0.406 4.814 4.640 -0.387 0.000 0.224 120 D C 0.369 176.713 176.300 0.074 0.000 1.093 120 D CA -0.183 53.866 54.000 0.081 0.000 0.850 120 D CB 1.547 42.390 40.800 0.072 0.000 1.046 120 D HN 0.516 nan 8.370 nan 0.000 0.507 121 L N 2.831 124.096 121.223 0.070 0.000 2.628 121 L HA 0.063 4.170 4.340 -0.387 0.000 0.229 121 L C 2.061 178.971 176.870 0.066 0.000 1.137 121 L CA 0.006 54.887 54.840 0.068 0.000 0.909 121 L CB 0.009 42.104 42.059 0.061 0.000 1.137 121 L HN 0.297 nan 8.230 nan 0.000 0.470 122 T N -0.733 113.860 114.554 0.066 0.000 2.665 122 T HA -0.221 3.897 4.350 -0.387 0.000 0.268 122 T C 2.121 176.853 174.700 0.054 0.000 1.035 122 T CA 2.085 64.223 62.100 0.063 0.000 1.151 122 T CB -0.149 68.757 68.868 0.063 0.000 0.862 122 T HN 0.338 nan 8.240 nan 0.000 0.438 123 S N 1.536 117.266 115.700 0.049 0.000 2.355 123 S HA 0.022 4.260 4.470 -0.387 0.000 0.222 123 S C 2.657 177.284 174.600 0.044 0.000 1.031 123 S CA 0.896 59.121 58.200 0.042 0.000 0.993 123 S CB -0.697 62.526 63.200 0.038 0.000 0.859 123 S HN 0.613 nan 8.310 nan 0.000 0.453 124 A N 1.201 124.053 122.820 0.054 0.000 1.940 124 A HA -0.064 4.023 4.320 -0.387 0.000 0.219 124 A C 2.319 179.938 177.584 0.057 0.000 1.176 124 A CA 1.488 53.561 52.037 0.059 0.000 0.631 124 A CB -0.900 18.149 19.000 0.082 0.000 0.814 124 A HN 0.345 nan 8.150 nan 0.000 0.446 125 V N -0.033 119.916 119.914 0.058 0.000 2.427 125 V HA -0.246 3.642 4.120 -0.387 0.000 0.248 125 V C 2.745 178.867 176.094 0.047 0.000 1.051 125 V CA 2.005 64.339 62.300 0.056 0.000 1.048 125 V CB -0.689 31.171 31.823 0.061 0.000 0.666 125 V HN 0.542 nan 8.190 nan 0.000 0.456 126 Q N 0.100 119.925 119.800 0.041 0.000 2.020 126 Q HA -0.215 3.893 4.340 -0.387 0.000 0.202 126 Q C 2.184 178.201 176.000 0.029 0.000 0.982 126 Q CA 1.713 57.535 55.803 0.032 0.000 0.838 126 Q CB -0.548 28.206 28.738 0.027 0.000 0.899 126 Q HN 0.687 nan 8.270 nan 0.000 0.423 127 E N 0.225 120.443 120.200 0.029 0.000 2.085 127 E HA -0.221 3.897 4.350 -0.387 0.000 0.194 127 E C 2.099 178.715 176.600 0.027 0.000 0.994 127 E CA 1.049 57.464 56.400 0.025 0.000 0.801 127 E CB -0.056 29.659 29.700 0.024 0.000 0.743 127 E HN 0.033 nan 8.360 nan 0.000 0.453 128 R N 1.008 121.529 120.500 0.035 0.000 2.096 128 R HA -0.083 4.025 4.340 -0.387 0.000 0.235 128 R C 2.130 178.449 176.300 0.032 0.000 1.127 128 R CA 1.037 57.159 56.100 0.038 0.000 0.968 128 R CB -0.475 29.855 30.300 0.050 0.000 0.861 128 R HN 0.171 nan 8.270 nan 0.000 0.440 129 L N -0.170 121.072 121.223 0.031 0.000 2.093 129 L HA -0.158 3.950 4.340 -0.387 0.000 0.208 129 L C 2.426 179.308 176.870 0.019 0.000 1.085 129 L CA 1.415 56.270 54.840 0.026 0.000 0.755 129 L CB -0.346 41.729 42.059 0.026 0.000 0.904 129 L HN 0.290 nan 8.230 nan 0.000 0.435 130 Q N -0.087 119.723 119.800 0.018 0.000 2.046 130 Q HA -0.225 3.883 4.340 -0.387 0.000 0.200 130 Q C 2.225 178.232 176.000 0.012 0.000 0.975 130 Q CA 1.532 57.342 55.803 0.013 0.000 0.836 130 Q CB -0.022 28.724 28.738 0.012 0.000 0.896 130 Q HN 0.381 nan 8.270 nan 0.000 0.428 131 K N 0.425 120.833 120.400 0.014 0.000 2.097 131 K HA -0.067 4.020 4.320 -0.387 0.000 0.205 131 K C 2.026 178.634 176.600 0.013 0.000 1.050 131 K CA 0.775 57.070 56.287 0.013 0.000 0.938 131 K CB -0.027 32.481 32.500 0.014 0.000 0.718 131 K HN 0.146 nan 8.250 nan 0.000 0.442 132 L N 0.706 121.939 121.223 0.016 0.000 2.127 132 L HA -0.210 3.898 4.340 -0.387 0.000 0.211 132 L C 0.508 177.384 176.870 0.010 0.000 1.089 132 L CA 1.068 55.918 54.840 0.015 0.000 0.757 132 L CB -0.375 41.696 42.059 0.019 0.000 0.899 132 L HN 0.368 nan 8.230 nan 0.000 0.434 133 Q N -0.998 118.808 119.800 0.009 0.000 2.478 133 Q HA -0.248 3.860 4.340 -0.387 0.000 0.286 133 Q C 0.913 176.914 176.000 0.003 0.000 1.299 133 Q CA 0.222 56.028 55.803 0.005 0.000 0.826 133 Q CB -1.790 26.950 28.738 0.004 0.000 1.199 133 Q HN 0.707 nan 8.270 nan 0.000 0.451 134 G N -1.288 107.514 108.800 0.003 0.000 2.179 134 G HA2 -0.322 3.406 3.960 -0.387 0.000 0.260 134 G HA3 -0.322 3.406 3.960 -0.387 0.000 0.260 134 G C 0.080 174.979 174.900 -0.002 0.000 0.977 134 G CA 0.376 45.476 45.100 -0.001 0.000 0.641 134 G HN 0.313 nan 8.290 nan 0.000 0.533 135 Q N 0.858 120.659 119.800 0.001 0.000 2.373 135 Q HA 0.391 4.499 4.340 -0.387 0.000 0.255 135 Q C -1.910 174.090 176.000 0.001 0.000 0.980 135 Q CA -0.989 54.814 55.803 -0.000 0.000 0.882 135 Q CB 0.368 29.108 28.738 0.003 0.000 1.249 135 Q HN 0.326 nan 8.270 nan 0.000 0.438 136 P HA 0.197 nan 4.420 nan 0.000 0.272 136 P C -0.452 176.852 177.300 0.007 0.000 1.240 136 P CA -0.158 62.939 63.100 -0.006 0.000 0.791 136 P CB 0.516 32.206 31.700 -0.018 0.000 0.978 137 I N 0.751 121.330 120.570 0.015 0.000 2.307 137 I HA 0.146 4.084 4.170 -0.387 0.000 0.289 137 I C 0.453 176.594 176.117 0.041 0.000 1.021 137 I CA -0.401 60.921 61.300 0.037 0.000 1.224 137 I CB 0.821 38.856 38.000 0.059 0.000 1.376 137 I HN 0.323 nan 8.210 nan 0.000 0.470 138 S N 4.357 120.079 115.700 0.037 0.000 2.601 138 S HA 0.412 4.650 4.470 -0.387 0.000 0.271 138 S C 1.215 175.864 174.600 0.081 0.000 1.305 138 S CA -0.447 57.776 58.200 0.038 0.000 1.022 138 S CB 1.896 65.108 63.200 0.020 0.000 0.940 138 S HN 0.713 nan 8.310 nan 0.000 0.525 139 A N 1.083 123.978 122.820 0.125 0.000 2.076 139 A HA -0.106 3.982 4.320 -0.387 0.000 0.220 139 A C 1.496 179.155 177.584 0.124 0.000 1.160 139 A CA 1.534 53.692 52.037 0.200 0.000 0.653 139 A CB -0.827 18.454 19.000 0.469 0.000 0.801 139 A HN 0.830 nan 8.150 nan 0.000 0.455 140 D N -0.144 120.311 120.400 0.092 0.000 2.310 140 D HA -0.052 4.355 4.640 -0.387 0.000 0.212 140 D C 1.559 177.887 176.300 0.046 0.000 0.965 140 D CA 0.674 54.711 54.000 0.061 0.000 0.879 140 D CB -0.180 40.649 40.800 0.048 0.000 0.921 140 D HN 0.507 nan 8.370 nan 0.000 0.510 141 L N -0.483 120.771 121.223 0.052 0.000 2.554 141 L HA 0.084 4.191 4.340 -0.387 0.000 0.226 141 L C 0.568 177.461 176.870 0.038 0.000 1.137 141 L CA 0.354 55.221 54.840 0.045 0.000 0.863 141 L CB 0.127 42.216 42.059 0.050 0.000 0.985 141 L HN -0.076 nan 8.230 nan 0.000 0.451 142 L N 0.751 121.997 121.223 0.037 0.000 2.732 142 L HA 0.237 4.345 4.340 -0.387 0.000 0.246 142 L C -1.466 175.396 176.870 -0.013 0.000 1.407 142 L CA -0.946 53.902 54.840 0.014 0.000 0.861 142 L CB 0.795 42.868 42.059 0.023 0.000 1.161 142 L HN -0.167 nan 8.230 nan 0.000 0.510 143 P HA -0.127 nan 4.420 nan 0.000 0.218 143 P C 0.876 178.144 177.300 -0.053 0.000 1.149 143 P CA 1.123 64.207 63.100 -0.027 0.000 0.817 143 P CB 0.317 32.011 31.700 -0.010 0.000 0.785 144 S N -2.944 112.731 115.700 -0.041 0.000 2.754 144 S HA 0.217 4.455 4.470 -0.387 0.000 0.247 144 S C 0.402 174.996 174.600 -0.010 0.000 1.031 144 S CA -0.477 57.707 58.200 -0.026 0.000 1.014 144 S CB -0.696 62.504 63.200 0.000 0.000 0.918 144 S HN -0.108 nan 8.310 nan 0.000 0.519 145 T N 2.432 116.941 114.554 -0.074 0.000 2.837 145 T HA 0.499 4.617 4.350 -0.387 0.000 0.285 145 T C -1.182 173.410 174.700 -0.180 0.000 0.984 145 T CA -0.019 62.040 62.100 -0.068 0.000 1.049 145 T CB 0.478 69.297 68.868 -0.082 0.000 0.947 145 T HN 0.328 nan 8.240 nan 0.000 0.472 146 Y N 2.065 122.280 120.300 -0.142 0.000 2.393 146 Y HA 0.483 5.008 4.550 -0.042 0.000 0.341 146 Y C 0.052 175.820 175.900 -0.220 0.000 0.988 146 Y CA -1.275 56.732 58.100 -0.154 0.000 1.078 146 Y CB 1.209 39.592 38.460 -0.128 0.000 1.203 146 Y HN 0.375 nan 8.280 nan 0.000 0.453 147 I N 3.224 123.720 120.570 -0.122 0.000 2.307 147 I HA 0.143 4.080 4.170 -0.387 0.000 0.289 147 I C 0.019 176.046 176.117 -0.151 0.000 1.021 147 I CA -0.931 60.197 61.300 -0.287 0.000 1.224 147 I CB 0.876 38.651 38.000 -0.376 0.000 1.376 147 I HN 0.631 nan 8.210 nan 0.000 0.470 148 E N 4.697 124.799 120.200 -0.164 0.000 2.417 148 E HA 0.331 4.449 4.350 -0.387 0.000 0.261 148 E C 1.165 177.716 176.600 -0.082 0.000 1.000 148 E CA 1.159 57.497 56.400 -0.102 0.000 0.919 148 E CB 0.382 30.012 29.700 -0.117 0.000 0.955 148 E HN 0.842 nan 8.360 nan 0.000 0.455 149 G N 3.413 112.187 108.800 -0.044 0.000 2.213 149 G HA2 -0.223 3.505 3.960 -0.387 0.000 0.236 149 G HA3 -0.223 3.505 3.960 -0.387 0.000 0.236 149 G C -0.065 174.840 174.900 0.007 0.000 0.991 149 G CA 0.181 45.268 45.100 -0.022 0.000 0.629 149 G HN 0.450 nan 8.290 nan 0.000 0.517 150 L N 1.788 123.018 121.223 0.011 0.000 2.341 150 L HA 0.613 4.721 4.340 -0.387 0.000 0.267 150 L C -1.782 175.098 176.870 0.016 0.000 1.009 150 L CA -2.356 52.504 54.840 0.033 0.000 0.819 150 L CB 2.236 44.340 42.059 0.076 0.000 1.323 150 L HN -0.029 nan 8.230 nan 0.000 0.425 151 P HA 0.164 nan 4.420 nan 0.000 0.276 151 P C -1.551 175.764 177.300 0.024 0.000 1.261 151 P CA -0.596 62.520 63.100 0.026 0.000 0.800 151 P CB 0.928 32.636 31.700 0.015 0.000 1.066 152 Q N -0.038 119.780 119.800 0.030 0.000 2.368 152 Q HA 0.549 4.657 4.340 -0.387 0.000 0.263 152 Q C 0.206 176.217 176.000 0.019 0.000 1.009 152 Q CA -0.288 55.529 55.803 0.022 0.000 0.818 152 Q CB 1.173 29.927 28.738 0.027 0.000 1.239 152 Q HN 0.890 nan 8.270 nan 0.000 0.464 162 Q N 0.458 120.252 119.800 -0.009 0.000 2.172 162 Q HA -0.111 3.997 4.340 -0.387 0.000 0.200 162 Q C 2.078 178.070 176.000 -0.014 0.000 0.964 162 Q CA 1.799 57.594 55.803 -0.013 0.000 0.855 162 Q CB -0.528 28.204 28.738 -0.010 0.000 0.918 162 Q HN 0.711 nan 8.270 nan 0.000 0.444 163 K N 0.139 120.540 120.400 0.001 0.000 2.152 163 K HA -0.179 3.909 4.320 -0.387 0.000 0.206 163 K C 2.037 178.638 176.600 0.003 0.000 1.048 163 K CA 1.597 57.898 56.287 0.024 0.000 0.933 163 K CB 0.038 32.570 32.500 0.054 0.000 0.721 163 K HN 0.606 nan 8.250 nan 0.000 0.447 164 E N 0.126 120.312 120.200 -0.024 0.000 2.153 164 E HA -0.110 4.008 4.350 -0.387 0.000 0.194 164 E C 1.824 178.349 176.600 -0.125 0.000 0.988 164 E CA 1.633 57.987 56.400 -0.077 0.000 0.811 164 E CB -0.517 29.148 29.700 -0.059 0.000 0.746 164 E HN 0.308 nan 8.360 nan 0.000 0.466 165 G N 0.374 109.121 108.800 -0.089 0.000 2.418 165 G HA2 -0.226 3.501 3.960 -0.387 0.000 0.217 165 G HA3 -0.226 3.501 3.960 -0.387 0.000 0.217 165 G C 1.540 176.362 174.900 -0.129 0.000 1.158 165 G CA 1.088 46.127 45.100 -0.102 0.000 0.771 165 G HN 0.197 nan 8.290 nan 0.000 0.545 166 M N 0.127 119.671 119.600 -0.093 0.000 2.117 166 M HA 0.004 4.252 4.480 -0.387 0.000 0.262 166 M C 2.480 178.687 176.300 -0.155 0.000 1.065 166 M CA 1.015 56.264 55.300 -0.085 0.000 1.114 166 M CB -0.853 31.733 32.600 -0.022 0.000 1.361 166 M HN 0.278 nan 8.290 nan 0.000 0.408 167 R N 0.856 121.216 120.500 -0.234 0.000 2.083 167 R HA -0.164 3.944 4.340 -0.387 0.000 0.237 167 R C 2.118 178.162 176.300 -0.427 0.000 1.137 167 R CA 1.592 57.417 56.100 -0.458 0.000 0.951 167 R CB -0.039 29.788 30.300 -0.789 0.000 0.851 167 R HN 0.320 nan 8.270 nan 0.000 0.434 168 K N 0.075 120.213 120.400 -0.437 0.000 2.097 168 K HA -0.181 3.907 4.320 -0.387 0.000 0.205 168 K C 2.210 178.320 176.600 -0.816 0.000 1.050 168 K CA 1.272 57.158 56.287 -0.668 0.000 0.938 168 K CB -0.085 32.011 32.500 -0.672 0.000 0.718 168 K HN 0.352 nan 8.250 nan 0.000 0.442 169 Q N 0.164 119.697 119.800 -0.445 0.000 2.046 169 Q HA -0.124 3.984 4.340 -0.387 0.000 0.200 169 Q C 2.079 178.013 176.000 -0.109 0.000 0.975 169 Q CA 1.678 57.343 55.803 -0.231 0.000 0.836 169 Q CB -0.151 28.526 28.738 -0.101 0.000 0.896 169 Q HN 0.388 nan 8.270 nan 0.000 0.428 170 G N 1.141 109.871 108.800 -0.117 0.000 2.418 170 G HA2 -0.261 3.466 3.960 -0.387 0.000 0.217 170 G HA3 -0.261 3.466 3.960 -0.387 0.000 0.217 170 G C 1.331 176.244 174.900 0.021 0.000 1.158 170 G CA 0.799 45.881 45.100 -0.031 0.000 0.771 170 G HN 0.371 nan 8.290 nan 0.000 0.545 171 L N -0.242 120.931 121.223 -0.082 0.000 2.083 171 L HA 0.134 4.242 4.340 -0.387 0.000 0.209 171 L C 2.401 179.444 176.870 0.288 0.000 1.083 171 L CA 1.364 56.225 54.840 0.036 0.000 0.752 171 L CB -0.622 41.371 42.059 -0.111 0.000 0.899 171 L HN 0.143 nan 8.230 nan 0.000 0.433 172 F N 0.047 120.036 119.950 0.065 0.000 2.186 172 F HA -0.142 4.160 4.527 -0.374 0.000 0.299 172 F C 2.598 178.438 175.800 0.067 0.000 1.090 172 F CA 1.100 59.134 58.000 0.056 0.000 1.307 172 F CB -1.234 37.780 39.000 0.023 0.000 1.019 172 F HN 0.290 nan 8.300 nan 0.000 0.489 173 Q N -1.013 118.953 119.800 0.277 0.000 2.119 173 Q HA -0.236 3.871 4.340 -0.387 0.000 0.201 173 Q C 2.318 178.429 176.000 0.185 0.000 0.972 173 Q CA 1.415 57.325 55.803 0.180 0.000 0.847 173 Q CB -0.662 28.163 28.738 0.144 0.000 0.903 173 Q HN 0.589 nan 8.270 nan 0.000 0.433 174 W N 1.751 123.087 121.300 0.060 0.000 2.354 174 W HA -0.191 4.248 4.660 -0.368 0.000 0.315 174 W C 1.522 178.069 176.519 0.047 0.000 1.206 174 W CA 1.146 58.516 57.345 0.042 0.000 1.290 174 W CB -0.262 29.217 29.460 0.031 0.000 1.152 174 W HN 0.127 nan 8.180 nan 0.000 0.489 175 L N 0.620 121.927 121.223 0.140 0.000 2.083 175 L HA -0.235 3.873 4.340 -0.387 0.000 0.209 175 L C 2.123 178.944 176.870 -0.082 0.000 1.083 175 L CA 1.623 56.463 54.840 0.001 0.000 0.752 175 L CB -1.038 41.106 42.059 0.141 0.000 0.899 175 L HN -0.144 nan 8.230 nan 0.000 0.433 176 D N -0.640 119.742 120.400 -0.029 0.000 2.264 176 D HA -0.108 4.300 4.640 -0.387 0.000 0.208 176 D C 2.064 178.308 176.300 -0.093 0.000 0.966 176 D CA 0.894 54.862 54.000 -0.055 0.000 0.864 176 D CB 0.181 40.971 40.800 -0.018 0.000 0.933 176 D HN 0.101 nan 8.370 nan 0.000 0.499 177 S N -0.526 115.087 115.700 -0.145 0.000 2.556 177 S HA 0.188 4.426 4.470 -0.387 0.000 0.216 177 S C 0.871 175.319 174.600 -0.253 0.000 0.970 177 S CA -0.318 57.779 58.200 -0.171 0.000 0.912 177 S CB 0.635 63.743 63.200 -0.153 0.000 0.790 177 S HN 0.169 nan 8.310 nan 0.000 0.504 178 L N 2.172 123.202 121.223 -0.321 0.000 2.467 178 L HA 0.152 4.260 4.340 -0.387 0.000 0.270 178 L C 0.796 177.557 176.870 -0.183 0.000 1.205 178 L CA -0.278 54.365 54.840 -0.328 0.000 0.828 178 L CB 0.317 42.176 42.059 -0.335 0.000 1.101 178 L HN 0.140 nan 8.230 nan 0.000 0.479 179 Q N 1.770 121.480 119.800 -0.151 0.000 2.364 179 Q HA 0.118 4.226 4.340 -0.387 0.000 0.267 179 Q C 0.678 176.636 176.000 -0.070 0.000 0.999 179 Q CA 0.504 56.253 55.803 -0.091 0.000 0.886 179 Q CB 1.407 30.105 28.738 -0.068 0.000 1.243 179 Q HN 0.518 nan 8.270 nan 0.000 0.415 180 I N 0.694 121.232 120.570 -0.054 0.000 3.039 180 I HA -0.068 3.870 4.170 -0.387 0.000 0.270 180 I C 1.132 177.232 176.117 -0.028 0.000 1.150 180 I CA 0.281 61.557 61.300 -0.040 0.000 1.448 180 I CB 0.217 38.194 38.000 -0.039 0.000 1.197 180 I HN 0.460 nan 8.210 nan 0.000 0.450 181 D N 0.446 120.830 120.400 -0.026 0.000 2.277 181 D HA -0.030 4.378 4.640 -0.387 0.000 0.209 181 D C 0.764 177.055 176.300 -0.015 0.000 0.970 181 D CA 0.572 54.561 54.000 -0.018 0.000 0.874 181 D CB -0.107 40.683 40.800 -0.018 0.000 0.982 181 D HN 0.103 nan 8.370 nan 0.000 0.504 182 N N 1.535 120.225 118.700 -0.017 0.000 2.448 182 N HA 0.009 4.517 4.740 -0.387 0.000 0.250 182 N C 0.666 176.172 175.510 -0.006 0.000 1.136 182 N CA -0.103 52.939 53.050 -0.012 0.000 0.953 182 N CB 0.780 39.258 38.487 -0.015 0.000 1.251 182 N HN -0.099 nan 8.380 nan 0.000 0.502 183 L N 2.357 123.580 121.223 -0.001 0.000 2.465 183 L HA -0.029 4.079 4.340 -0.387 0.000 0.224 183 L C 2.104 178.983 176.870 0.015 0.000 1.145 183 L CA 1.149 55.993 54.840 0.007 0.000 0.834 183 L CB -0.549 41.515 42.059 0.008 0.000 0.944 183 L HN 0.648 nan 8.230 nan 0.000 0.451 184 T N -5.513 109.047 114.554 0.010 0.000 3.122 184 T HA 0.087 4.205 4.350 -0.387 0.000 0.250 184 T C 0.965 175.678 174.700 0.022 0.000 1.067 184 T CA 0.004 62.113 62.100 0.015 0.000 0.966 184 T CB -0.200 68.669 68.868 0.002 0.000 1.002 184 T HN 0.108 nan 8.240 nan 0.000 0.542 185 S N 2.872 118.583 115.700 0.019 0.000 2.515 185 S HA 0.161 4.399 4.470 -0.387 0.000 0.285 185 S C -1.323 173.317 174.600 0.068 0.000 1.265 185 S CA -1.177 57.037 58.200 0.023 0.000 1.079 185 S CB 0.750 63.949 63.200 -0.002 0.000 0.877 185 S HN 0.106 nan 8.310 nan 0.000 0.493 186 P HA -0.126 nan 4.420 nan 0.000 0.216 186 P C 0.857 178.327 177.300 0.283 0.000 1.157 186 P CA 1.241 64.466 63.100 0.208 0.000 0.880 186 P CB 0.076 31.852 31.700 0.127 0.000 0.791 187 D N -1.110 119.430 120.400 0.233 0.000 2.149 187 D HA -0.140 4.268 4.640 -0.387 0.000 0.198 187 D C 1.844 178.302 176.300 0.264 0.000 0.990 187 D CA 0.904 55.091 54.000 0.312 0.000 0.839 187 D CB -0.877 39.958 40.800 0.058 0.000 0.948 187 D HN 0.083 nan 8.370 nan 0.000 0.460 188 L N 0.740 122.027 121.223 0.106 0.000 2.093 188 L HA -0.125 3.983 4.340 -0.387 0.000 0.208 188 L C 2.015 178.961 176.870 0.127 0.000 1.085 188 L CA 1.516 56.409 54.840 0.087 0.000 0.755 188 L CB -0.353 41.720 42.059 0.023 0.000 0.904 188 L HN -0.082 nan 8.230 nan 0.000 0.435 189 Q N -0.340 119.538 119.800 0.130 0.000 2.084 189 Q HA -0.193 3.915 4.340 -0.387 0.000 0.202 189 Q C 2.344 178.410 176.000 0.111 0.000 0.978 189 Q CA 1.931 57.805 55.803 0.118 0.000 0.844 189 Q CB -0.381 28.441 28.738 0.140 0.000 0.898 189 Q HN 0.557 nan 8.270 nan 0.000 0.426 190 L N 0.215 121.515 121.223 0.127 0.000 2.046 190 L HA -0.177 3.931 4.340 -0.387 0.000 0.208 190 L C 2.476 179.406 176.870 0.101 0.000 1.077 190 L CA 1.384 56.256 54.840 0.054 0.000 0.747 190 L CB -0.754 41.321 42.059 0.027 0.000 0.896 190 L HN 0.230 nan 8.230 nan 0.000 0.432 191 T N -0.539 114.150 114.554 0.224 0.000 2.746 191 T HA -0.155 3.963 4.350 -0.387 0.000 0.267 191 T C 1.978 176.759 174.700 0.135 0.000 1.039 191 T CA 1.369 63.615 62.100 0.243 0.000 1.142 191 T CB -0.249 68.848 68.868 0.382 0.000 0.866 191 T HN 0.074 nan 8.240 nan 0.000 0.444 192 V N 1.448 121.430 119.914 0.112 0.000 2.427 192 V HA -0.072 3.816 4.120 -0.387 0.000 0.248 192 V C 2.880 179.013 176.094 0.065 0.000 1.051 192 V CA 1.807 64.156 62.300 0.082 0.000 1.048 192 V CB -1.395 30.471 31.823 0.073 0.000 0.666 192 V HN 0.596 nan 8.190 nan 0.000 0.456 193 G N -0.148 108.686 108.800 0.057 0.000 2.442 193 G HA2 -0.223 3.505 3.960 -0.387 0.000 0.219 193 G HA3 -0.223 3.505 3.960 -0.387 0.000 0.219 193 G C 1.740 176.650 174.900 0.017 0.000 1.141 193 G CA 1.059 46.181 45.100 0.036 0.000 0.763 193 G HN 0.609 nan 8.290 nan 0.000 0.554 194 A N 0.000 122.828 122.820 0.013 0.000 1.930 194 A HA 0.146 4.234 4.320 -0.387 0.000 0.217 194 A C 2.585 180.173 177.584 0.005 0.000 1.175 194 A CA 1.598 53.630 52.037 -0.008 0.000 0.627 194 A CB -0.496 18.492 19.000 -0.021 0.000 0.815 194 A HN 0.239 nan 8.150 nan 0.000 0.443 195 V N 0.252 120.186 119.914 0.032 0.000 2.295 195 V HA -0.284 3.604 4.120 -0.387 0.000 0.246 195 V C 2.415 178.531 176.094 0.037 0.000 1.049 195 V CA 2.166 64.490 62.300 0.040 0.000 1.024 195 V CB -0.619 31.238 31.823 0.058 0.000 0.648 195 V HN 0.592 nan 8.190 nan 0.000 0.447 196 I N -0.536 120.061 120.570 0.046 0.000 2.286 196 I HA -0.197 3.741 4.170 -0.387 0.000 0.248 196 I C 2.300 178.401 176.117 -0.026 0.000 1.115 196 I CA 1.137 62.475 61.300 0.063 0.000 1.392 196 I CB -0.333 37.722 38.000 0.091 0.000 1.065 196 I HN 0.144 nan 8.210 nan 0.000 0.418 197 V N 0.381 120.265 119.914 -0.051 0.000 2.515 197 V HA -0.197 3.690 4.120 -0.387 0.000 0.250 197 V C 2.451 178.475 176.094 -0.116 0.000 1.058 197 V CA 1.506 63.738 62.300 -0.112 0.000 1.064 197 V CB -0.569 31.207 31.823 -0.080 0.000 0.675 197 V HN 0.386 nan 8.190 nan 0.000 0.461 198 E N 0.235 120.399 120.200 -0.060 0.000 2.077 198 E HA -0.230 3.888 4.350 -0.387 0.000 0.193 198 E C 2.206 178.776 176.600 -0.050 0.000 0.989 198 E CA 1.392 57.766 56.400 -0.043 0.000 0.800 198 E CB -0.098 29.596 29.700 -0.011 0.000 0.746 198 E HN 0.720 nan 8.360 nan 0.000 0.452 199 E N 0.499 120.679 120.200 -0.033 0.000 2.047 199 E HA -0.153 3.965 4.350 -0.387 0.000 0.191 199 E C 2.140 178.655 176.600 -0.142 0.000 0.987 199 E CA 0.857 57.265 56.400 0.013 0.000 0.799 199 E CB -0.175 29.620 29.700 0.159 0.000 0.752 199 E HN 0.150 nan 8.360 nan 0.000 0.449 200 M N 0.797 120.112 119.600 -0.475 0.000 2.073 200 M HA -0.241 4.007 4.480 -0.387 0.000 0.258 200 M C 2.192 178.263 176.300 -0.382 0.000 1.070 200 M CA 1.741 56.490 55.300 -0.919 0.000 1.103 200 M CB 0.042 32.115 32.600 -0.878 0.000 1.321 200 M HN -0.074 nan 8.290 nan 0.000 0.405 201 R N -0.314 120.054 120.500 -0.220 0.000 2.115 201 R HA -0.062 4.046 4.340 -0.387 0.000 0.230 201 R C 2.238 178.508 176.300 -0.049 0.000 1.111 201 R CA 1.252 57.287 56.100 -0.108 0.000 0.976 201 R CB -0.529 29.724 30.300 -0.079 0.000 0.870 201 R HN 0.493 nan 8.270 nan 0.000 0.445 202 A N 1.325 124.121 122.820 -0.039 0.000 1.902 202 A HA -0.101 3.987 4.320 -0.387 0.000 0.217 202 A C 2.374 179.974 177.584 0.027 0.000 1.181 202 A CA 1.629 53.669 52.037 0.004 0.000 0.623 202 A CB -0.627 18.384 19.000 0.019 0.000 0.818 202 A HN 0.379 nan 8.150 nan 0.000 0.443 203 A N 0.031 122.876 122.820 0.042 0.000 1.877 203 A HA -0.093 3.995 4.320 -0.387 0.000 0.216 203 A C 2.123 179.751 177.584 0.073 0.000 1.186 203 A CA 1.508 53.602 52.037 0.096 0.000 0.620 203 A CB -0.646 18.486 19.000 0.220 0.000 0.822 203 A HN 0.492 nan 8.150 nan 0.000 0.443 204 I N -0.601 119.996 120.570 0.045 0.000 2.151 204 I HA -0.311 3.627 4.170 -0.387 0.000 0.243 204 I C 2.615 178.779 176.117 0.077 0.000 1.080 204 I CA 2.067 63.411 61.300 0.073 0.000 1.339 204 I CB -0.337 37.700 38.000 0.062 0.000 1.039 204 I HN 0.586 nan 8.210 nan 0.000 0.409 205 E N 1.251 121.485 120.200 0.055 0.000 2.047 205 E HA -0.278 3.840 4.350 -0.387 0.000 0.191 205 E C 2.415 179.020 176.600 0.008 0.000 0.987 205 E CA 1.149 57.573 56.400 0.040 0.000 0.799 205 E CB -0.099 29.622 29.700 0.035 0.000 0.752 205 E HN 0.292 nan 8.360 nan 0.000 0.449 206 R N 0.526 121.036 120.500 0.018 0.000 2.081 206 R HA -0.166 3.942 4.340 -0.387 0.000 0.235 206 R C 1.734 178.034 176.300 -0.000 0.000 1.131 206 R CA 1.929 58.035 56.100 0.011 0.000 0.960 206 R CB -0.115 30.201 30.300 0.027 0.000 0.856 206 R HN 0.245 nan 8.270 nan 0.000 0.436 207 E N -0.868 119.339 120.200 0.012 0.000 2.318 207 E HA -0.050 4.068 4.350 -0.387 0.000 0.193 207 E C 1.229 177.807 176.600 -0.036 0.000 0.998 207 E CA 1.401 57.804 56.400 0.006 0.000 0.859 207 E CB 0.590 30.315 29.700 0.042 0.000 0.812 207 E HN 0.586 nan 8.360 nan 0.000 0.492 208 T N -4.984 109.524 114.554 -0.078 0.000 2.969 208 T HA 0.293 4.411 4.350 -0.387 0.000 0.258 208 T C 1.517 175.930 174.700 -0.478 0.000 0.962 208 T CA 0.523 62.474 62.100 -0.247 0.000 0.903 208 T CB 1.020 69.800 68.868 -0.145 0.000 1.177 208 T HN 0.178 nan 8.240 nan 0.000 0.511 209 G N 1.216 109.865 108.800 -0.251 0.000 2.199 209 G HA2 -0.201 3.527 3.960 -0.387 0.000 0.254 209 G HA3 -0.201 3.527 3.960 -0.387 0.000 0.254 209 G C -0.010 174.820 174.900 -0.117 0.000 0.982 209 G CA -0.010 44.967 45.100 -0.206 0.000 0.632 209 G HN 0.620 nan 8.290 nan 0.000 0.529 210 F N 1.177 121.171 119.950 0.073 0.000 2.418 210 F HA 0.556 4.849 4.527 -0.389 0.000 0.341 210 F C 1.131 176.970 175.800 0.065 0.000 1.120 210 F CA -0.354 57.704 58.000 0.096 0.000 1.232 210 F CB 0.692 39.781 39.000 0.149 0.000 1.175 210 F HN 0.059 nan 8.300 nan 0.000 0.569 211 Q N 1.558 121.529 119.800 0.286 0.000 2.297 211 Q HA 0.668 4.776 4.340 -0.387 0.000 0.268 211 Q C -0.934 175.126 176.000 0.100 0.000 1.045 211 Q CA -0.794 55.092 55.803 0.138 0.000 0.861 211 Q CB 2.416 31.204 28.738 0.084 0.000 1.344 211 Q HN 0.887 nan 8.270 nan 0.000 0.452 212 C N -1.856 117.463 119.300 0.031 0.000 3.284 212 C HA 0.847 5.075 4.460 -0.387 0.000 0.348 212 C C -0.806 174.158 174.990 -0.043 0.000 1.448 212 C CA -0.780 58.233 59.018 -0.009 0.000 1.223 212 C CB 1.405 29.131 27.740 -0.025 0.000 1.588 212 C HN 0.769 nan 8.230 nan 0.000 0.451 213 S N -0.228 115.435 115.700 -0.061 0.000 2.634 213 S HA 1.006 5.244 4.470 -0.387 0.000 0.296 213 S C -0.365 174.185 174.600 -0.083 0.000 1.104 213 S CA 0.102 58.259 58.200 -0.071 0.000 0.920 213 S CB 1.731 64.885 63.200 -0.076 0.000 1.111 213 S HN 1.818 nan 8.310 nan 0.000 0.493 214 A N 0.243 123.016 122.820 -0.079 0.000 2.594 214 A HA 0.916 5.004 4.320 -0.387 0.000 0.291 214 A C -0.566 176.973 177.584 -0.075 0.000 1.105 214 A CA -0.581 51.404 52.037 -0.086 0.000 0.694 214 A CB 1.442 20.391 19.000 -0.085 0.000 1.291 214 A HN 1.061 nan 8.150 nan 0.000 0.410 215 G N -0.206 108.551 108.800 -0.071 0.000 2.617 215 G HA2 0.616 4.343 3.960 -0.387 0.000 0.306 215 G HA3 0.616 4.343 3.960 -0.387 0.000 0.306 215 G C -1.495 173.375 174.900 -0.050 0.000 1.360 215 G CA -0.366 44.700 45.100 -0.058 0.000 0.983 215 G HN 0.535 nan 8.290 nan 0.000 0.496 216 I N 1.353 121.883 120.570 -0.067 0.000 2.436 216 I HA 0.690 4.628 4.170 -0.387 0.000 0.289 216 I C 0.267 176.318 176.117 -0.110 0.000 1.010 216 I CA -0.212 61.044 61.300 -0.074 0.000 1.098 216 I CB 2.040 39.990 38.000 -0.083 0.000 1.266 216 I HN 0.522 nan 8.210 nan 0.000 0.434 217 S N 2.039 117.672 115.700 -0.111 0.000 2.800 217 S HA 0.419 4.656 4.470 -0.387 0.000 0.293 217 S C 0.165 174.642 174.600 -0.206 0.000 1.209 217 S CA -0.473 57.622 58.200 -0.175 0.000 0.884 217 S CB 0.757 63.917 63.200 -0.066 0.000 1.244 217 S HN 0.647 nan 8.310 nan 0.000 0.540 218 H N 0.910 120.004 119.070 0.041 0.000 2.563 218 H HA 0.278 4.604 4.556 -0.385 0.000 0.264 218 H C 0.035 175.385 175.328 0.037 0.000 0.957 218 H CA 0.809 56.884 56.048 0.045 0.000 1.173 218 H CB -0.082 29.708 29.762 0.047 0.000 1.420 218 H HN 0.562 nan 8.280 nan 0.000 0.551 219 N N -1.300 117.472 118.700 0.120 0.000 2.825 219 N HA 0.106 4.614 4.740 -0.387 0.000 0.253 219 N C 0.290 175.842 175.510 0.070 0.000 1.426 219 N CA -0.763 52.333 53.050 0.077 0.000 0.851 219 N CB 1.429 39.937 38.487 0.036 0.000 1.470 219 N HN -0.326 nan 8.380 nan 0.000 0.517 220 K N -0.430 119.983 120.400 0.022 0.000 2.063 220 K HA -0.084 4.004 4.320 -0.387 0.000 0.208 220 K C 1.353 178.028 176.600 0.124 0.000 1.048 220 K CA 1.701 57.983 56.287 -0.010 0.000 0.928 220 K CB -0.397 31.880 32.500 -0.371 0.000 0.713 220 K HN 0.360 nan 8.250 nan 0.000 0.442 221 V N 1.899 121.873 119.914 0.100 0.000 2.255 221 V HA -0.259 3.628 4.120 -0.387 0.000 0.247 221 V C 2.235 178.417 176.094 0.146 0.000 1.051 221 V CA 1.712 64.100 62.300 0.146 0.000 1.018 221 V CB -0.451 31.465 31.823 0.154 0.000 0.641 221 V HN 0.290 nan 8.190 nan 0.000 0.445 222 L N -0.109 121.185 121.223 0.117 0.000 2.093 222 L HA -0.097 4.011 4.340 -0.387 0.000 0.208 222 L C 2.724 179.636 176.870 0.070 0.000 1.085 222 L CA 1.322 56.217 54.840 0.091 0.000 0.755 222 L CB -0.804 41.280 42.059 0.042 0.000 0.904 222 L HN 0.366 nan 8.230 nan 0.000 0.435 223 A N 0.286 123.162 122.820 0.093 0.000 1.902 223 A HA -0.248 3.840 4.320 -0.387 0.000 0.217 223 A C 2.422 180.055 177.584 0.082 0.000 1.181 223 A CA 1.914 54.001 52.037 0.083 0.000 0.623 223 A CB -0.407 18.679 19.000 0.143 0.000 0.818 223 A HN 0.318 nan 8.150 nan 0.000 0.443 224 K N -0.717 119.776 120.400 0.156 0.000 2.057 224 K HA -0.119 3.968 4.320 -0.387 0.000 0.206 224 K C 1.938 178.571 176.600 0.055 0.000 1.050 224 K CA 1.514 57.865 56.287 0.107 0.000 0.935 224 K CB -0.284 32.338 32.500 0.203 0.000 0.715 224 K HN 0.339 nan 8.250 nan 0.000 0.439 225 L N 1.028 122.297 121.223 0.078 0.000 2.046 225 L HA -0.075 4.032 4.340 -0.387 0.000 0.208 225 L C 2.207 179.090 176.870 0.022 0.000 1.077 225 L CA 1.984 56.861 54.840 0.062 0.000 0.747 225 L CB -0.554 41.573 42.059 0.113 0.000 0.896 225 L HN 0.221 nan 8.230 nan 0.000 0.432 226 A N -1.406 121.418 122.820 0.008 0.000 1.933 226 A HA -0.267 3.821 4.320 -0.387 0.000 0.218 226 A C 2.517 180.071 177.584 -0.050 0.000 1.175 226 A CA 1.563 53.580 52.037 -0.032 0.000 0.628 226 A CB -1.622 17.350 19.000 -0.047 0.000 0.814 226 A HN 0.679 nan 8.150 nan 0.000 0.444 227 C N -0.537 118.737 119.300 -0.043 0.000 2.413 227 C HA -0.043 4.185 4.460 -0.387 0.000 0.276 227 C C 2.777 177.729 174.990 -0.063 0.000 1.248 227 C CA 1.318 60.299 59.018 -0.062 0.000 1.742 227 C CB -1.491 26.206 27.740 -0.072 0.000 2.017 227 C HN 0.606 nan 8.230 nan 0.000 0.481 228 G N -0.439 108.333 108.800 -0.047 0.000 2.744 228 G HA2 0.073 3.801 3.960 -0.387 0.000 0.211 228 G HA3 0.073 3.801 3.960 -0.387 0.000 0.211 228 G C 1.497 176.361 174.900 -0.061 0.000 1.143 228 G CA 0.202 45.276 45.100 -0.042 0.000 0.788 228 G HN 0.588 nan 8.290 nan 0.000 0.534 229 L N -0.132 121.042 121.223 -0.082 0.000 2.093 229 L HA 0.075 4.183 4.340 -0.387 0.000 0.208 229 L C 0.462 177.214 176.870 -0.197 0.000 1.085 229 L CA 0.748 55.518 54.840 -0.117 0.000 0.755 229 L CB -0.082 41.908 42.059 -0.115 0.000 0.904 229 L HN 0.118 nan 8.230 nan 0.000 0.435 230 N N 0.659 119.217 118.700 -0.237 0.000 2.664 230 N HA 0.293 4.801 4.740 -0.387 0.000 0.257 230 N C -1.017 174.353 175.510 -0.232 0.000 1.108 230 N CA -0.091 52.742 53.050 -0.362 0.000 0.822 230 N CB 1.711 39.753 38.487 -0.741 0.000 1.199 230 N HN 0.107 nan 8.380 nan 0.000 0.529 231 K N 1.462 121.758 120.400 -0.174 0.000 2.328 231 K HA 0.614 4.701 4.320 -0.387 0.000 0.246 231 K C -2.262 174.194 176.600 -0.239 0.000 0.955 231 K CA -1.359 54.830 56.287 -0.164 0.000 0.817 231 K CB 2.401 34.876 32.500 -0.042 0.000 1.208 231 K HN 0.247 nan 8.250 nan 0.000 0.432 232 P HA 0.262 nan 4.420 nan 0.000 0.288 232 P C -0.883 176.273 177.300 -0.240 0.000 1.297 232 P CA -0.502 62.326 63.100 -0.452 0.000 0.864 232 P CB 0.647 31.767 31.700 -0.966 0.000 1.237 233 N N -0.530 118.071 118.700 -0.165 0.000 2.727 233 N HA -0.159 4.349 4.740 -0.387 0.000 0.249 233 N C -0.838 174.643 175.510 -0.048 0.000 1.048 233 N CA 0.808 53.808 53.050 -0.084 0.000 0.714 233 N CB -0.672 37.772 38.487 -0.072 0.000 0.959 233 N HN 0.346 nan 8.380 nan 0.000 0.544 234 R N 0.023 120.495 120.500 -0.048 0.000 2.799 234 R HA 0.479 4.587 4.340 -0.387 0.000 0.270 234 R C -0.380 175.915 176.300 -0.008 0.000 1.010 234 R CA -0.608 55.500 56.100 0.013 0.000 0.916 234 R CB 1.273 31.602 30.300 0.047 0.000 1.228 234 R HN 0.534 nan 8.270 nan 0.000 0.469 235 Q N -0.340 119.481 119.800 0.035 0.000 2.397 235 Q HA 0.722 4.830 4.340 -0.387 0.000 0.275 235 Q C -1.088 174.922 176.000 0.018 0.000 1.090 235 Q CA -0.872 54.926 55.803 -0.008 0.000 0.809 235 Q CB 2.433 31.152 28.738 -0.031 0.000 1.362 235 Q HN 0.371 nan 8.270 nan 0.000 0.431 236 T N 2.136 116.668 114.554 -0.037 0.000 2.824 236 T HA 0.461 4.578 4.350 -0.387 0.000 0.282 236 T C -0.993 173.645 174.700 -0.102 0.000 0.993 236 T CA -0.701 61.369 62.100 -0.050 0.000 0.967 236 T CB 1.132 69.953 68.868 -0.079 0.000 0.960 236 T HN 0.579 nan 8.240 nan 0.000 0.441 237 L N 3.932 125.057 121.223 -0.162 0.000 2.272 237 L HA 0.733 4.841 4.340 -0.387 0.000 0.289 237 L C -1.165 175.549 176.870 -0.259 0.000 1.032 237 L CA -0.655 54.042 54.840 -0.238 0.000 0.810 237 L CB 0.731 42.566 42.059 -0.373 0.000 1.205 237 L HN 0.397 nan 8.230 nan 0.000 0.422 238 V N 4.732 124.526 119.914 -0.200 0.000 2.350 238 V HA 0.345 4.233 4.120 -0.387 0.000 0.285 238 V C 0.229 176.241 176.094 -0.136 0.000 1.014 238 V CA -0.367 61.832 62.300 -0.168 0.000 0.831 238 V CB 1.674 33.423 31.823 -0.123 0.000 1.000 238 V HN 0.927 nan 8.190 nan 0.000 0.433 239 S N 2.717 118.356 115.700 -0.101 0.000 2.652 239 S HA 0.274 4.511 4.470 -0.387 0.000 0.270 239 S C 1.087 175.754 174.600 0.113 0.000 1.243 239 S CA -0.129 58.117 58.200 0.076 0.000 0.999 239 S CB 1.015 64.343 63.200 0.213 0.000 0.973 239 S HN 0.775 nan 8.310 nan 0.000 0.544 240 H N 1.659 120.823 119.070 0.156 0.000 2.387 240 H HA 0.044 4.368 4.556 -0.386 0.000 0.299 240 H C 2.066 177.389 175.328 -0.009 0.000 1.090 240 H CA 2.158 58.241 56.048 0.059 0.000 1.332 240 H CB -0.790 28.999 29.762 0.046 0.000 1.386 240 H HN 0.786 nan 8.280 nan 0.000 0.516 241 G N -1.039 107.811 108.800 0.084 0.000 2.443 241 G HA2 -0.241 3.487 3.960 -0.387 0.000 0.219 241 G HA3 -0.241 3.487 3.960 -0.387 0.000 0.219 241 G C 1.808 176.673 174.900 -0.059 0.000 1.131 241 G CA 0.919 46.029 45.100 0.017 0.000 0.775 241 G HN 0.560 nan 8.290 nan 0.000 0.547 242 S N -0.129 115.529 115.700 -0.070 0.000 2.527 242 S HA 0.081 4.318 4.470 -0.387 0.000 0.222 242 S C 2.135 176.602 174.600 -0.221 0.000 0.985 242 S CA 0.739 58.873 58.200 -0.111 0.000 0.921 242 S CB 0.196 63.337 63.200 -0.097 0.000 0.772 242 S HN 0.054 nan 8.310 nan 0.000 0.529 243 V N 3.131 122.838 119.914 -0.344 0.000 2.287 243 V HA -0.065 3.823 4.120 -0.387 0.000 0.248 243 V C -0.300 175.496 176.094 -0.498 0.000 1.053 243 V CA 1.943 63.886 62.300 -0.596 0.000 1.027 243 V CB -1.652 29.715 31.823 -0.760 0.000 0.646 243 V HN 0.387 nan 8.190 nan 0.000 0.447 244 P HA -0.183 nan 4.420 nan 0.000 0.215 244 P C 1.891 179.137 177.300 -0.089 0.000 1.157 244 P CA 1.366 64.375 63.100 -0.152 0.000 0.874 244 P CB -0.067 31.561 31.700 -0.120 0.000 0.790 245 Q N -0.868 118.869 119.800 -0.104 0.000 2.046 245 Q HA -0.136 3.972 4.340 -0.387 0.000 0.200 245 Q C 2.126 178.092 176.000 -0.058 0.000 0.975 245 Q CA 1.191 56.951 55.803 -0.071 0.000 0.836 245 Q CB -1.138 27.560 28.738 -0.066 0.000 0.896 245 Q HN 0.166 nan 8.270 nan 0.000 0.428 246 L N -0.081 121.086 121.223 -0.093 0.000 2.079 246 L HA -0.122 3.985 4.340 -0.387 0.000 0.210 246 L C 1.974 178.936 176.870 0.154 0.000 1.081 246 L CA 1.712 56.530 54.840 -0.036 0.000 0.752 246 L CB -0.610 41.371 42.059 -0.129 0.000 0.896 246 L HN 0.178 nan 8.230 nan 0.000 0.433 247 F N -1.060 118.842 119.950 -0.080 0.000 2.615 247 F HA -0.111 4.180 4.527 -0.393 0.000 0.297 247 F C 2.585 178.341 175.800 -0.073 0.000 1.124 247 F CA 0.259 58.221 58.000 -0.064 0.000 1.451 247 F CB -0.197 38.764 39.000 -0.065 0.000 1.103 247 F HN 0.328 nan 8.300 nan 0.000 0.569 248 S N 0.225 115.973 115.700 0.081 0.000 2.387 248 S HA -0.258 3.979 4.470 -0.387 0.000 0.230 248 S C 1.238 175.692 174.600 -0.244 0.000 1.035 248 S CA 1.167 59.343 58.200 -0.039 0.000 1.014 248 S CB -0.383 62.778 63.200 -0.066 0.000 0.836 248 S HN 0.508 nan 8.310 nan 0.000 0.466 249 Q N -0.249 119.363 119.800 -0.312 0.000 2.141 249 Q HA 0.401 4.508 4.340 -0.387 0.000 0.248 249 Q C -0.885 174.899 176.000 -0.360 0.000 0.834 249 Q CA -0.285 55.083 55.803 -0.726 0.000 1.096 249 Q CB 0.702 29.138 28.738 -0.503 0.000 1.189 249 Q HN 0.484 nan 8.270 nan 0.000 0.471 250 M N 2.254 121.824 119.600 -0.049 0.000 2.084 250 M HA 0.342 4.590 4.480 -0.387 0.000 0.351 250 M C -2.626 173.806 176.300 0.220 0.000 1.240 250 M CA -2.282 53.070 55.300 0.086 0.000 1.083 250 M CB 0.808 33.460 32.600 0.086 0.000 1.593 250 M HN -0.214 nan 8.290 nan 0.000 0.463 251 P HA 0.065 nan 4.420 nan 0.000 0.265 251 P C 0.710 178.019 177.300 0.015 0.000 1.193 251 P CA 0.250 63.436 63.100 0.145 0.000 0.765 251 P CB 0.412 32.161 31.700 0.083 0.000 0.823 252 I N 2.502 123.047 120.570 -0.041 0.000 2.208 252 I HA -0.276 3.661 4.170 -0.387 0.000 0.245 252 I C 2.075 178.156 176.117 -0.061 0.000 1.097 252 I CA 1.610 62.861 61.300 -0.081 0.000 1.363 252 I CB -0.256 37.691 38.000 -0.089 0.000 1.051 252 I HN 0.382 nan 8.210 nan 0.000 0.413 253 R N 0.439 120.912 120.500 -0.045 0.000 2.339 253 R HA -0.065 4.043 4.340 -0.387 0.000 0.199 253 R C 1.719 178.007 176.300 -0.021 0.000 1.018 253 R CA 0.503 56.583 56.100 -0.033 0.000 1.036 253 R CB -0.038 30.243 30.300 -0.033 0.000 0.899 253 R HN 0.331 nan 8.270 nan 0.000 0.473 254 K N -0.011 120.379 120.400 -0.017 0.000 2.426 254 K HA 0.063 4.151 4.320 -0.387 0.000 0.193 254 K C -0.066 176.536 176.600 0.005 0.000 1.028 254 K CA 0.178 56.463 56.287 -0.004 0.000 1.047 254 K CB 0.392 32.896 32.500 0.007 0.000 0.821 254 K HN -0.032 nan 8.250 nan 0.000 0.513 255 I N 1.565 122.130 120.570 -0.009 0.000 2.472 255 I HA 0.064 4.002 4.170 -0.387 0.000 0.290 255 I C 0.500 176.658 176.117 0.068 0.000 1.016 255 I CA -1.113 60.200 61.300 0.022 0.000 1.348 255 I CB 0.887 38.868 38.000 -0.031 0.000 1.417 255 I HN -0.094 nan 8.210 nan 0.000 0.521 256 R N 5.155 125.720 120.500 0.109 0.000 2.537 256 R HA 0.103 4.211 4.340 -0.387 0.000 0.281 256 R C 0.925 177.280 176.300 0.091 0.000 0.988 256 R CA 1.429 57.593 56.100 0.107 0.000 1.077 256 R CB -0.091 30.293 30.300 0.140 0.000 0.932 256 R HN 0.885 nan 8.270 nan 0.000 0.409 257 S N 1.953 117.653 115.700 0.000 0.000 2.857 257 S HA -0.194 4.044 4.470 -0.387 0.000 0.268 257 S C 0.329 174.869 174.600 -0.099 0.000 1.297 257 S CA 1.239 59.380 58.200 -0.099 0.000 1.280 257 S CB -1.988 61.059 63.200 -0.255 0.000 1.562 257 S HN 0.578 nan 8.310 nan 0.000 0.661 258 L N 0.824 122.030 121.223 -0.029 0.000 2.910 258 L HA 0.469 4.577 4.340 -0.387 0.000 0.252 258 L C 2.126 178.977 176.870 -0.031 0.000 1.195 258 L CA 0.324 55.145 54.840 -0.031 0.000 1.003 258 L CB 0.017 42.079 42.059 0.005 0.000 1.328 258 L HN 0.446 nan 8.230 nan 0.000 0.540 259 G N -0.185 108.597 108.800 -0.029 0.000 2.712 259 G HA2 0.141 3.869 3.960 -0.387 0.000 0.212 259 G HA3 0.141 3.869 3.960 -0.387 0.000 0.212 259 G C 0.825 175.706 174.900 -0.032 0.000 1.142 259 G CA 0.657 45.740 45.100 -0.028 0.000 0.789 259 G HN 0.433 nan 8.290 nan 0.000 0.535 260 G N 0.097 108.875 108.800 -0.037 0.000 3.310 260 G HA2 0.295 4.022 3.960 -0.387 0.000 0.176 260 G HA3 0.295 4.022 3.960 -0.387 0.000 0.176 260 G C 1.040 175.923 174.900 -0.027 0.000 1.307 260 G CA -0.105 44.975 45.100 -0.034 0.000 0.935 260 G HN 0.136 nan 8.290 nan 0.000 0.628 261 K N -0.623 119.763 120.400 -0.024 0.000 2.057 261 K HA -0.015 4.073 4.320 -0.387 0.000 0.206 261 K C 2.439 179.041 176.600 0.003 0.000 1.050 261 K CA 0.855 57.136 56.287 -0.011 0.000 0.935 261 K CB -0.339 32.155 32.500 -0.011 0.000 0.715 261 K HN 0.188 nan 8.250 nan 0.000 0.439 262 L N 1.247 122.464 121.223 -0.010 0.000 2.017 262 L HA -0.082 4.026 4.340 -0.387 0.000 0.208 262 L C 2.167 179.031 176.870 -0.010 0.000 1.073 262 L CA 2.107 56.949 54.840 0.003 0.000 0.745 262 L CB -1.076 40.955 42.059 -0.045 0.000 0.894 262 L HN 0.190 nan 8.230 nan 0.000 0.432 263 G N -1.094 107.685 108.800 -0.036 0.000 2.418 263 G HA2 -0.261 3.467 3.960 -0.387 0.000 0.217 263 G HA3 -0.261 3.467 3.960 -0.387 0.000 0.217 263 G C 1.607 176.492 174.900 -0.026 0.000 1.158 263 G CA 0.895 45.969 45.100 -0.043 0.000 0.771 263 G HN 0.667 nan 8.290 nan 0.000 0.545 264 A N 0.538 123.351 122.820 -0.012 0.000 1.933 264 A HA -0.036 4.051 4.320 -0.387 0.000 0.218 264 A C 2.640 180.239 177.584 0.025 0.000 1.175 264 A CA 2.364 54.398 52.037 -0.004 0.000 0.628 264 A CB -0.811 18.185 19.000 -0.005 0.000 0.814 264 A HN 0.450 nan 8.150 nan 0.000 0.444 265 S N -0.707 115.029 115.700 0.060 0.000 2.368 265 S HA -0.120 4.118 4.470 -0.387 0.000 0.225 265 S C 1.903 176.631 174.600 0.212 0.000 1.030 265 S CA 1.579 59.856 58.200 0.129 0.000 0.999 265 S CB -0.480 62.828 63.200 0.179 0.000 0.844 265 S HN 0.295 nan 8.310 nan 0.000 0.459 266 V N 1.900 121.904 119.914 0.149 0.000 2.295 266 V HA -0.152 3.736 4.120 -0.387 0.000 0.246 266 V C 2.276 178.397 176.094 0.045 0.000 1.049 266 V CA 1.982 64.318 62.300 0.060 0.000 1.024 266 V CB -0.617 31.081 31.823 -0.209 0.000 0.648 266 V HN 0.504 nan 8.190 nan 0.000 0.447 267 I N 0.129 120.702 120.570 0.005 0.000 2.163 267 I HA -0.292 3.645 4.170 -0.387 0.000 0.243 267 I C 2.639 178.760 176.117 0.007 0.000 1.085 267 I CA 2.269 63.560 61.300 -0.015 0.000 1.347 267 I CB -0.350 37.627 38.000 -0.040 0.000 1.044 267 I HN 0.456 nan 8.210 nan 0.000 0.408 268 E N 1.328 121.542 120.200 0.023 0.000 2.107 268 E HA -0.201 3.917 4.350 -0.387 0.000 0.191 268 E C 2.241 178.858 176.600 0.028 0.000 0.982 268 E CA 1.236 57.648 56.400 0.021 0.000 0.809 268 E CB -0.025 29.687 29.700 0.019 0.000 0.756 268 E HN 0.455 nan 8.360 nan 0.000 0.459 269 I N 0.615 121.218 120.570 0.055 0.000 2.500 269 I HA -0.161 3.777 4.170 -0.387 0.000 0.252 269 I C 1.973 178.073 176.117 -0.029 0.000 1.142 269 I CA 0.718 62.032 61.300 0.023 0.000 1.451 269 I CB 0.191 38.199 38.000 0.013 0.000 1.093 269 I HN 0.173 nan 8.210 nan 0.000 0.430 270 L N -0.187 121.028 121.223 -0.013 0.000 2.554 270 L HA 0.305 4.412 4.340 -0.387 0.000 0.225 270 L C 1.193 178.105 176.870 0.069 0.000 1.104 270 L CA 0.280 55.082 54.840 -0.063 0.000 0.866 270 L CB -0.295 41.650 42.059 -0.190 0.000 1.047 270 L HN 0.372 nan 8.230 nan 0.000 0.468 271 G N 2.401 111.227 108.800 0.043 0.000 2.314 271 G HA2 -0.266 3.462 3.960 -0.387 0.000 0.292 271 G HA3 -0.266 3.462 3.960 -0.387 0.000 0.292 271 G C -0.047 174.883 174.900 0.049 0.000 1.059 271 G CA 0.689 45.815 45.100 0.043 0.000 0.982 271 G HN 0.490 nan 8.290 nan 0.000 0.505 272 I N -5.214 115.372 120.570 0.026 0.000 3.074 272 I HA 0.837 4.775 4.170 -0.387 0.000 0.310 272 I C 0.258 176.313 176.117 -0.103 0.000 1.153 272 I CA -1.393 59.908 61.300 0.002 0.000 0.993 272 I CB 1.875 39.926 38.000 0.085 0.000 1.237 272 I HN -0.127 nan 8.210 nan 0.000 0.443 273 E N 1.543 121.600 120.200 -0.238 0.000 2.421 273 E HA 0.212 4.329 4.350 -0.387 0.000 0.209 273 E C -0.816 175.464 176.600 -0.533 0.000 0.871 273 E CA 0.634 56.751 56.400 -0.472 0.000 1.064 273 E CB 0.516 29.724 29.700 -0.820 0.000 1.075 273 E HN 0.659 nan 8.360 nan 0.000 0.513 274 Y N 0.004 120.292 120.300 -0.020 0.000 2.409 274 Y HA 0.190 4.509 4.550 -0.385 0.000 0.339 274 Y C 1.428 177.284 175.900 -0.073 0.000 1.033 274 Y CA -0.931 57.142 58.100 -0.045 0.000 1.094 274 Y CB 1.446 39.893 38.460 -0.022 0.000 1.210 274 Y HN -0.206 nan 8.280 nan 0.000 0.456 275 M N 2.096 121.707 119.600 0.018 0.000 2.106 275 M HA -0.124 4.123 4.480 -0.387 0.000 0.259 275 M C 2.127 178.388 176.300 -0.065 0.000 1.068 275 M CA 2.363 57.550 55.300 -0.190 0.000 1.100 275 M CB -0.846 31.357 32.600 -0.662 0.000 1.351 275 M HN 0.987 nan 8.290 nan 0.000 0.404 276 G N -1.107 107.727 108.800 0.057 0.000 2.462 276 G HA2 -0.227 3.500 3.960 -0.387 0.000 0.220 276 G HA3 -0.227 3.500 3.960 -0.387 0.000 0.220 276 G C 1.401 176.339 174.900 0.063 0.000 1.121 276 G CA 1.001 46.161 45.100 0.101 0.000 0.758 276 G HN 0.619 nan 8.290 nan 0.000 0.559 277 E N -0.332 119.919 120.200 0.085 0.000 2.268 277 E HA 0.059 4.176 4.350 -0.387 0.000 0.195 277 E C 2.347 179.005 176.600 0.096 0.000 0.995 277 E CA -0.041 56.402 56.400 0.071 0.000 0.836 277 E CB -0.090 29.676 29.700 0.109 0.000 0.763 277 E HN 0.400 nan 8.360 nan 0.000 0.491 278 L N 0.430 121.733 121.223 0.133 0.000 2.275 278 L HA -0.156 3.952 4.340 -0.387 0.000 0.215 278 L C 2.438 179.422 176.870 0.191 0.000 1.119 278 L CA 0.837 55.830 54.840 0.255 0.000 0.790 278 L CB -0.237 41.878 42.059 0.093 0.000 0.919 278 L HN 0.139 nan 8.230 nan 0.000 0.443 279 T N -0.250 114.320 114.554 0.028 0.000 2.803 279 T HA -0.259 3.858 4.350 -0.387 0.000 0.269 279 T C 1.770 176.421 174.700 -0.081 0.000 1.052 279 T CA 1.688 63.759 62.100 -0.048 0.000 1.136 279 T CB -0.119 68.718 68.868 -0.051 0.000 0.864 279 T HN 0.595 nan 8.240 nan 0.000 0.467 280 Q N -0.523 119.152 119.800 -0.209 0.000 2.436 280 Q HA 0.033 4.140 4.340 -0.387 0.000 0.209 280 Q C -0.082 175.691 176.000 -0.378 0.000 0.965 280 Q CA 0.532 56.132 55.803 -0.338 0.000 0.910 280 Q CB -0.282 28.152 28.738 -0.508 0.000 0.980 280 Q HN 0.396 nan 8.270 nan 0.000 0.491 281 F N 2.316 122.310 119.950 0.073 0.000 2.377 281 F HA 0.273 4.567 4.527 -0.388 0.000 0.328 281 F C 0.904 176.825 175.800 0.201 0.000 1.094 281 F CA -0.828 57.239 58.000 0.111 0.000 1.093 281 F CB 1.074 40.138 39.000 0.106 0.000 1.214 281 F HN -0.085 nan 8.300 nan 0.000 0.518 282 T N -2.172 112.598 114.554 0.359 0.000 2.868 282 T HA 0.150 4.268 4.350 -0.387 0.000 0.292 282 T C 0.989 175.811 174.700 0.204 0.000 1.028 282 T CA -0.610 61.643 62.100 0.256 0.000 1.059 282 T CB 1.199 70.148 68.868 0.135 0.000 0.991 282 T HN 0.817 nan 8.240 nan 0.000 0.531 283 E N 0.539 120.657 120.200 -0.138 0.000 2.110 283 E HA -0.176 3.941 4.350 -0.387 0.000 0.193 283 E C 2.173 178.751 176.600 -0.037 0.000 0.988 283 E CA 1.252 57.478 56.400 -0.291 0.000 0.804 283 E CB -0.247 28.985 29.700 -0.781 0.000 0.745 283 E HN 0.724 nan 8.360 nan 0.000 0.458 284 S N -0.115 115.572 115.700 -0.020 0.000 2.356 284 S HA -0.233 4.005 4.470 -0.387 0.000 0.223 284 S C 1.982 176.642 174.600 0.098 0.000 1.032 284 S CA 1.569 59.788 58.200 0.033 0.000 1.005 284 S CB -0.160 63.056 63.200 0.026 0.000 0.867 284 S HN 0.343 nan 8.310 nan 0.000 0.449 285 Q N 0.117 120.001 119.800 0.139 0.000 2.061 285 Q HA -0.060 4.047 4.340 -0.387 0.000 0.204 285 Q C 2.307 178.421 176.000 0.190 0.000 0.984 285 Q CA 1.728 57.638 55.803 0.178 0.000 0.846 285 Q CB -0.292 28.570 28.738 0.206 0.000 0.902 285 Q HN 0.541 nan 8.270 nan 0.000 0.421 286 L N 0.214 121.559 121.223 0.203 0.000 2.093 286 L HA -0.220 3.887 4.340 -0.387 0.000 0.208 286 L C 2.400 179.469 176.870 0.331 0.000 1.085 286 L CA 1.175 56.194 54.840 0.297 0.000 0.755 286 L CB -0.345 41.877 42.059 0.272 0.000 0.904 286 L HN 0.284 nan 8.230 nan 0.000 0.435 287 Q N -0.433 119.487 119.800 0.201 0.000 2.123 287 Q HA -0.151 3.957 4.340 -0.387 0.000 0.199 287 Q C 2.430 178.491 176.000 0.101 0.000 0.966 287 Q CA 1.691 57.585 55.803 0.151 0.000 0.845 287 Q CB -0.093 28.697 28.738 0.088 0.000 0.907 287 Q HN 0.575 nan 8.270 nan 0.000 0.439 288 S N -0.632 115.123 115.700 0.091 0.000 2.474 288 S HA -0.140 4.098 4.470 -0.387 0.000 0.235 288 S C 1.202 175.725 174.600 -0.128 0.000 0.997 288 S CA 1.060 59.260 58.200 0.001 0.000 0.949 288 S CB -0.095 63.116 63.200 0.017 0.000 0.766 288 S HN 0.415 nan 8.310 nan 0.000 0.517 289 H N -1.194 117.774 119.070 -0.171 0.000 2.681 289 H HA 0.418 4.742 4.556 -0.387 0.000 0.268 289 H C 0.415 175.282 175.328 -0.768 0.000 0.967 289 H CA 0.670 56.430 56.048 -0.480 0.000 1.233 289 H CB 0.276 29.650 29.762 -0.647 0.000 1.445 289 H HN 0.506 nan 8.280 nan 0.000 0.494 290 F N -0.671 119.330 119.950 0.085 0.000 2.746 290 F HA 0.441 4.737 4.527 -0.385 0.000 0.320 290 F C 0.956 176.775 175.800 0.031 0.000 1.097 290 F CA 0.500 58.528 58.000 0.047 0.000 1.195 290 F CB 1.248 40.279 39.000 0.052 0.000 1.056 290 F HN 0.175 nan 8.300 nan 0.000 0.562 291 G N 0.934 109.813 108.800 0.133 0.000 2.629 291 G HA2 -0.183 3.545 3.960 -0.387 0.000 0.686 291 G HA3 -0.183 3.545 3.960 -0.387 0.000 0.686 291 G C 0.266 175.233 174.900 0.112 0.000 1.232 291 G CA -0.209 44.946 45.100 0.090 0.000 0.803 291 G HN 0.212 nan 8.290 nan 0.000 0.638 292 E N 0.285 120.530 120.200 0.075 0.000 2.049 292 E HA -0.225 3.893 4.350 -0.387 0.000 0.198 292 E C 2.345 179.006 176.600 0.101 0.000 1.007 292 E CA 1.819 58.264 56.400 0.076 0.000 0.809 292 E CB -0.088 29.641 29.700 0.050 0.000 0.749 292 E HN 0.575 nan 8.360 nan 0.000 0.450 293 K N 0.202 120.658 120.400 0.094 0.000 2.025 293 K HA -0.151 3.937 4.320 -0.387 0.000 0.207 293 K C 1.819 178.515 176.600 0.159 0.000 1.049 293 K CA 1.858 58.211 56.287 0.111 0.000 0.933 293 K CB -0.163 32.380 32.500 0.070 0.000 0.714 293 K HN 0.148 nan 8.250 nan 0.000 0.438 294 N N -0.504 118.282 118.700 0.143 0.000 2.244 294 N HA -0.086 4.421 4.740 -0.387 0.000 0.183 294 N C 1.856 177.515 175.510 0.248 0.000 1.016 294 N CA 0.659 53.812 53.050 0.172 0.000 0.866 294 N CB -0.105 38.461 38.487 0.130 0.000 0.980 294 N HN 0.361 nan 8.380 nan 0.000 0.430 295 G N 0.338 109.286 108.800 0.246 0.000 2.418 295 G HA2 -0.216 3.511 3.960 -0.387 0.000 0.217 295 G HA3 -0.216 3.511 3.960 -0.387 0.000 0.217 295 G C 1.616 176.658 174.900 0.237 0.000 1.158 295 G CA 0.694 45.945 45.100 0.253 0.000 0.771 295 G HN 0.193 nan 8.290 nan 0.000 0.545 296 S N -0.483 115.347 115.700 0.216 0.000 2.383 296 S HA -0.110 4.128 4.470 -0.387 0.000 0.227 296 S C 1.791 176.549 174.600 0.264 0.000 1.026 296 S CA 1.102 59.430 58.200 0.213 0.000 0.981 296 S CB -0.346 62.954 63.200 0.166 0.000 0.818 296 S HN 0.638 nan 8.310 nan 0.000 0.472 297 W N 2.298 123.655 121.300 0.095 0.000 2.355 297 W HA -0.052 4.374 4.660 -0.389 0.000 0.309 297 W C 1.685 178.234 176.519 0.049 0.000 1.206 297 W CA 1.084 58.469 57.345 0.066 0.000 1.284 297 W CB -0.408 29.071 29.460 0.032 0.000 1.145 297 W HN 0.183 nan 8.180 nan 0.000 0.502 298 L N -0.797 120.594 121.223 0.281 0.000 2.046 298 L HA -0.257 3.851 4.340 -0.387 0.000 0.208 298 L C 2.419 179.283 176.870 -0.010 0.000 1.077 298 L CA 1.650 56.535 54.840 0.075 0.000 0.747 298 L CB -1.272 40.815 42.059 0.047 0.000 0.896 298 L HN 0.060 nan 8.230 nan 0.000 0.432 299 Y N 0.581 120.877 120.300 -0.007 0.000 2.165 299 Y HA -0.317 4.002 4.550 -0.385 0.000 0.286 299 Y C 2.424 178.298 175.900 -0.042 0.000 1.155 299 Y CA 1.609 59.715 58.100 0.010 0.000 1.164 299 Y CB -0.155 38.337 38.460 0.052 0.000 0.978 299 Y HN 0.119 nan 8.280 nan 0.000 0.513 300 A N -0.683 122.119 122.820 -0.030 0.000 1.930 300 A HA -0.104 3.984 4.320 -0.387 0.000 0.215 300 A C 2.173 179.593 177.584 -0.272 0.000 1.176 300 A CA 1.394 53.350 52.037 -0.135 0.000 0.632 300 A CB -0.713 18.247 19.000 -0.066 0.000 0.819 300 A HN 0.544 nan 8.150 nan 0.000 0.445 301 M N 0.699 120.025 119.600 -0.457 0.000 2.159 301 M HA -0.157 4.090 4.480 -0.387 0.000 0.263 301 M C 2.122 178.315 176.300 -0.178 0.000 1.063 301 M CA 2.000 56.987 55.300 -0.520 0.000 1.110 301 M CB -0.824 31.118 32.600 -1.096 0.000 1.374 301 M HN 0.678 nan 8.290 nan 0.000 0.411 302 C N -0.750 118.452 119.300 -0.163 0.000 2.466 302 C HA 0.106 4.334 4.460 -0.387 0.000 0.283 302 C C 1.979 177.027 174.990 0.097 0.000 1.472 302 C CA 0.127 59.140 59.018 -0.008 0.000 1.765 302 C CB -1.806 25.890 27.740 -0.074 0.000 1.724 302 C HN 0.502 nan 8.230 nan 0.000 0.560 303 R N 0.588 121.061 120.500 -0.046 0.000 2.468 303 R HA 0.325 4.432 4.340 -0.387 0.000 0.280 303 R C 1.596 177.834 176.300 -0.103 0.000 0.963 303 R CA 0.542 56.587 56.100 -0.091 0.000 1.083 303 R CB 0.197 30.417 30.300 -0.134 0.000 1.200 303 R HN 0.630 nan 8.270 nan 0.000 0.541 304 G N 1.469 110.241 108.800 -0.048 0.000 2.143 304 G HA2 -0.264 3.464 3.960 -0.387 0.000 0.249 304 G HA3 -0.264 3.464 3.960 -0.387 0.000 0.249 304 G C 0.091 174.979 174.900 -0.020 0.000 0.981 304 G CA -0.151 44.898 45.100 -0.085 0.000 0.665 304 G HN 0.250 nan 8.290 nan 0.000 0.528 305 I N 0.558 121.074 120.570 -0.089 0.000 2.354 305 I HA 0.646 4.584 4.170 -0.387 0.000 0.292 305 I C -0.035 175.868 176.117 -0.357 0.000 0.989 305 I CA -0.659 60.530 61.300 -0.184 0.000 1.188 305 I CB 1.808 39.726 38.000 -0.136 0.000 1.342 305 I HN 0.057 nan 8.210 nan 0.000 0.457 306 E N 5.165 125.105 120.200 -0.433 0.000 2.352 306 E HA 0.310 4.427 4.350 -0.387 0.000 0.280 306 E C -1.006 175.341 176.600 -0.421 0.000 0.930 306 E CA -0.471 55.700 56.400 -0.381 0.000 0.765 306 E CB 1.663 31.260 29.700 -0.171 0.000 1.219 306 E HN 0.614 nan 8.360 nan 0.000 0.434 307 H N 1.413 120.528 119.070 0.075 0.000 2.674 307 H HA 0.124 4.449 4.556 -0.386 0.000 0.274 307 H C -0.532 174.839 175.328 0.071 0.000 1.121 307 H CA -0.289 55.801 56.048 0.070 0.000 1.132 307 H CB 0.473 30.274 29.762 0.066 0.000 1.606 307 H HN 0.387 nan 8.280 nan 0.000 0.558 308 D N 4.179 124.675 120.400 0.159 0.000 2.412 308 D HA 0.018 4.425 4.640 -0.387 0.000 0.257 308 D C -2.071 174.257 176.300 0.046 0.000 1.217 308 D CA -1.087 52.971 54.000 0.097 0.000 0.897 308 D CB 1.055 41.892 40.800 0.063 0.000 1.132 308 D HN 0.139 nan 8.370 nan 0.000 0.493 309 P HA 0.049 nan 4.420 nan 0.000 0.274 309 P C -0.565 176.732 177.300 -0.004 0.000 1.231 309 P CA -0.552 62.567 63.100 0.031 0.000 0.790 309 P CB 0.890 32.615 31.700 0.041 0.000 0.951 310 V N 3.698 123.615 119.914 0.006 0.000 2.470 310 V HA 0.067 3.954 4.120 -0.387 0.000 0.276 310 V C 0.884 176.993 176.094 0.025 0.000 1.040 310 V CA 0.358 62.663 62.300 0.007 0.000 1.008 310 V CB -0.405 31.448 31.823 0.049 0.000 0.990 310 V HN 0.468 nan 8.190 nan 0.000 0.477 311 K N 7.359 127.773 120.400 0.023 0.000 2.293 311 K HA 0.383 4.471 4.320 -0.387 0.000 0.267 311 K C -2.522 174.101 176.600 0.039 0.000 1.010 311 K CA -1.757 54.547 56.287 0.029 0.000 0.875 311 K CB 1.561 34.074 32.500 0.021 0.000 1.106 311 K HN 0.412 nan 8.250 nan 0.000 0.450 312 P HA -0.063 nan 4.420 nan 0.000 0.262 312 P C -0.934 176.385 177.300 0.032 0.000 1.199 312 P CA 0.285 63.409 63.100 0.040 0.000 0.763 312 P CB 0.503 32.224 31.700 0.035 0.000 0.790 313 R N 3.243 123.763 120.500 0.034 0.000 2.523 313 R HA 0.155 4.263 4.340 -0.387 0.000 0.278 313 R C -0.107 176.205 176.300 0.021 0.000 1.150 313 R CA -0.349 55.764 56.100 0.023 0.000 0.987 313 R CB 1.438 31.754 30.300 0.026 0.000 1.232 313 R HN 0.415 nan 8.270 nan 0.000 0.424 314 Q N 3.989 123.793 119.800 0.008 0.000 2.288 314 Q HA 0.307 4.415 4.340 -0.387 0.000 0.256 314 Q C -0.506 175.488 176.000 -0.010 0.000 0.835 314 Q CA 0.033 55.840 55.803 0.006 0.000 0.958 314 Q CB 0.717 29.462 28.738 0.012 0.000 1.125 314 Q HN 0.573 nan 8.270 nan 0.000 0.513 315 L N 3.721 124.925 121.223 -0.031 0.000 2.309 315 L HA 0.493 4.601 4.340 -0.387 0.000 0.282 315 L C -2.013 174.802 176.870 -0.092 0.000 1.036 315 L CA -2.150 52.646 54.840 -0.073 0.000 0.806 315 L CB 0.945 42.936 42.059 -0.113 0.000 1.220 315 L HN 0.106 nan 8.230 nan 0.000 0.429 316 P HA 0.052 nan 4.420 nan 0.000 0.266 316 P C -0.275 176.935 177.300 -0.150 0.000 1.195 316 P CA -0.170 62.875 63.100 -0.092 0.000 0.768 316 P CB 1.267 32.925 31.700 -0.070 0.000 0.838 317 K N 0.195 120.578 120.400 -0.028 0.000 2.243 317 K HA 0.034 4.121 4.320 -0.387 0.000 0.201 317 K C 0.945 177.667 176.600 0.202 0.000 1.051 317 K CA 0.991 57.306 56.287 0.047 0.000 0.970 317 K CB 0.169 32.715 32.500 0.077 0.000 0.755 317 K HN 0.711 nan 8.250 nan 0.000 0.465 318 T N -2.125 112.539 114.554 0.184 0.000 2.903 318 T HA 0.569 4.687 4.350 -0.387 0.000 0.299 318 T C -0.590 174.241 174.700 0.218 0.000 1.093 318 T CA -0.929 61.346 62.100 0.291 0.000 1.002 318 T CB 1.725 70.715 68.868 0.204 0.000 1.127 318 T HN -0.114 nan 8.240 nan 0.000 0.488 319 I N 1.520 122.234 120.570 0.240 0.000 2.447 319 I HA 0.708 4.646 4.170 -0.387 0.000 0.287 319 I C 0.430 176.552 176.117 0.009 0.000 1.023 319 I CA -0.713 60.661 61.300 0.125 0.000 1.083 319 I CB 1.706 39.809 38.000 0.170 0.000 1.245 319 I HN 1.087 nan 8.210 nan 0.000 0.434 320 G N 4.572 113.338 108.800 -0.056 0.000 2.649 320 G HA2 0.726 4.453 3.960 -0.387 0.000 0.290 320 G HA3 0.726 4.453 3.960 -0.387 0.000 0.290 320 G C -1.483 173.278 174.900 -0.232 0.000 1.426 320 G CA -0.607 44.355 45.100 -0.229 0.000 0.794 320 G HN 0.829 nan 8.290 nan 0.000 0.483 321 C N -0.884 118.192 119.300 -0.373 0.000 3.285 321 C HA 0.988 5.216 4.460 -0.387 0.000 0.325 321 C C -0.133 174.702 174.990 -0.259 0.000 1.304 321 C CA -0.381 58.504 59.018 -0.221 0.000 1.319 321 C CB 1.117 28.779 27.740 -0.130 0.000 1.640 321 C HN 1.891 nan 8.230 nan 0.000 0.477 322 S N 0.186 115.834 115.700 -0.086 0.000 2.656 322 S HA 0.879 5.116 4.470 -0.387 0.000 0.273 322 S C -1.524 173.056 174.600 -0.032 0.000 1.168 322 S CA -0.628 57.569 58.200 -0.006 0.000 0.817 322 S CB 1.942 65.248 63.200 0.177 0.000 1.146 322 S HN 1.328 nan 8.310 nan 0.000 0.475 323 K N 0.247 120.595 120.400 -0.086 0.000 2.557 323 K HA 0.374 4.462 4.320 -0.387 0.000 0.261 323 K C -1.860 174.381 176.600 -0.598 0.000 0.932 323 K CA -0.557 55.533 56.287 -0.329 0.000 0.829 323 K CB 1.647 33.895 32.500 -0.420 0.000 1.358 323 K HN 0.808 nan 8.250 nan 0.000 0.430 324 N N 2.789 121.071 118.700 -0.697 0.000 2.405 324 N HA 0.455 4.962 4.740 -0.387 0.000 0.299 324 N C -1.333 173.595 175.510 -0.970 0.000 1.075 324 N CA -0.237 52.449 53.050 -0.607 0.000 0.884 324 N CB 0.986 39.307 38.487 -0.275 0.000 1.194 324 N HN 0.312 nan 8.380 nan 0.000 0.491 325 F N 1.713 121.567 119.950 -0.160 0.000 2.610 325 F HA 0.368 4.664 4.527 -0.386 0.000 0.355 325 F C -2.172 173.558 175.800 -0.116 0.000 1.140 325 F CA -1.667 56.226 58.000 -0.178 0.000 1.037 325 F CB 2.142 40.999 39.000 -0.240 0.000 1.287 325 F HN 0.163 nan 8.300 nan 0.000 0.457 326 P HA 0.384 nan 4.420 nan 0.000 0.287 326 P C 0.619 177.908 177.300 -0.019 0.000 1.270 326 P CA 0.191 63.281 63.100 -0.017 0.000 0.844 326 P CB 2.111 33.776 31.700 -0.058 0.000 1.068 327 G N 2.839 111.628 108.800 -0.018 0.000 2.672 327 G HA2 -0.421 3.307 3.960 -0.387 0.000 0.332 327 G HA3 -0.421 3.307 3.960 -0.387 0.000 0.332 327 G C 1.253 176.148 174.900 -0.009 0.000 1.213 327 G CA 1.168 46.255 45.100 -0.022 0.000 0.980 327 G HN 0.736 nan 8.290 nan 0.000 0.548 328 K N 0.543 120.932 120.400 -0.019 0.000 2.032 328 K HA -0.132 3.956 4.320 -0.387 0.000 0.209 328 K C 2.724 179.333 176.600 0.014 0.000 1.048 328 K CA 2.859 59.144 56.287 -0.004 0.000 0.927 328 K CB -0.754 31.738 32.500 -0.014 0.000 0.712 328 K HN 0.815 nan 8.250 nan 0.000 0.441 329 T N -0.906 113.661 114.554 0.022 0.000 3.025 329 T HA 0.066 4.184 4.350 -0.387 0.000 0.270 329 T C 0.849 175.585 174.700 0.059 0.000 1.126 329 T CA 0.439 62.573 62.100 0.058 0.000 1.105 329 T CB -0.499 68.421 68.868 0.087 0.000 0.884 329 T HN 0.351 nan 8.240 nan 0.000 0.522 330 A N 1.743 124.590 122.820 0.045 0.000 2.587 330 A HA 0.388 4.476 4.320 -0.387 0.000 0.235 330 A C 0.513 178.073 177.584 -0.041 0.000 1.044 330 A CA -0.224 51.826 52.037 0.023 0.000 0.754 330 A CB -0.372 18.642 19.000 0.023 0.000 0.968 330 A HN 0.660 nan 8.150 nan 0.000 0.509 331 L N 2.572 123.706 121.223 -0.149 0.000 2.385 331 L HA 0.285 4.393 4.340 -0.387 0.000 0.281 331 L C 1.298 178.131 176.870 -0.062 0.000 1.106 331 L CA 0.076 54.806 54.840 -0.184 0.000 0.856 331 L CB 0.469 42.287 42.059 -0.402 0.000 1.186 331 L HN 0.899 nan 8.230 nan 0.000 0.453 332 A N 2.417 125.266 122.820 0.048 0.000 1.944 332 A HA 0.103 4.191 4.320 -0.387 0.000 0.207 332 A C 1.182 178.938 177.584 0.287 0.000 1.265 332 A CA 0.701 52.836 52.037 0.163 0.000 0.712 332 A CB -0.026 19.045 19.000 0.117 0.000 0.915 332 A HN 0.645 nan 8.150 nan 0.000 0.470 333 T N -2.733 111.953 114.554 0.221 0.000 2.828 333 T HA 0.313 4.430 4.350 -0.387 0.000 0.290 333 T C 0.949 175.891 174.700 0.402 0.000 1.019 333 T CA 0.042 62.302 62.100 0.266 0.000 1.031 333 T CB 1.279 70.244 68.868 0.161 0.000 1.001 333 T HN 0.382 nan 8.240 nan 0.000 0.531 334 R N 0.350 121.105 120.500 0.424 0.000 2.092 334 R HA -0.113 3.994 4.340 -0.387 0.000 0.231 334 R C 1.807 178.317 176.300 0.350 0.000 1.119 334 R CA 1.570 58.009 56.100 0.565 0.000 0.970 334 R CB -0.307 30.222 30.300 0.381 0.000 0.864 334 R HN 0.768 nan 8.270 nan 0.000 0.440 335 E N 0.784 121.106 120.200 0.203 0.000 2.077 335 E HA -0.190 3.928 4.350 -0.387 0.000 0.193 335 E C 2.103 178.787 176.600 0.139 0.000 0.989 335 E CA 1.557 58.029 56.400 0.120 0.000 0.800 335 E CB -0.118 29.617 29.700 0.059 0.000 0.746 335 E HN 0.473 nan 8.360 nan 0.000 0.452 336 Q N -0.059 119.834 119.800 0.154 0.000 2.050 336 Q HA -0.108 4.000 4.340 -0.387 0.000 0.202 336 Q C 2.275 178.403 176.000 0.213 0.000 0.980 336 Q CA 1.533 57.443 55.803 0.178 0.000 0.840 336 Q CB -0.142 28.672 28.738 0.126 0.000 0.898 336 Q HN 0.157 nan 8.270 nan 0.000 0.424 337 V N 0.835 120.825 119.914 0.127 0.000 2.427 337 V HA -0.274 3.614 4.120 -0.387 0.000 0.248 337 V C 2.274 178.486 176.094 0.195 0.000 1.051 337 V CA 1.981 64.307 62.300 0.044 0.000 1.048 337 V CB -0.536 31.143 31.823 -0.239 0.000 0.666 337 V HN 0.344 nan 8.190 nan 0.000 0.456 338 Q N -0.699 119.247 119.800 0.243 0.000 2.079 338 Q HA -0.248 3.860 4.340 -0.387 0.000 0.200 338 Q C 1.897 177.932 176.000 0.058 0.000 0.974 338 Q CA 2.282 58.145 55.803 0.101 0.000 0.840 338 Q CB -0.508 28.186 28.738 -0.073 0.000 0.898 338 Q HN 0.679 nan 8.270 nan 0.000 0.430 339 W N -0.608 120.623 121.300 -0.116 0.000 2.381 339 W HA -0.094 4.334 4.660 -0.387 0.000 0.301 339 W C 1.350 177.694 176.519 -0.293 0.000 1.205 339 W CA 1.512 58.706 57.345 -0.251 0.000 1.285 339 W CB -0.604 28.628 29.460 -0.380 0.000 1.133 339 W HN 0.242 nan 8.180 nan 0.000 0.521 340 W N -0.096 121.215 121.300 0.017 0.000 2.402 340 W HA -0.093 4.335 4.660 -0.387 0.000 0.286 340 W C 2.262 178.706 176.519 -0.125 0.000 1.221 340 W CA 0.863 58.154 57.345 -0.090 0.000 1.257 340 W CB -0.749 28.702 29.460 -0.016 0.000 1.120 340 W HN -0.218 nan 8.180 nan 0.000 0.551 341 L N -0.502 120.778 121.223 0.095 0.000 2.046 341 L HA -0.222 3.886 4.340 -0.387 0.000 0.208 341 L C 2.385 179.215 176.870 -0.067 0.000 1.077 341 L CA 0.765 55.631 54.840 0.043 0.000 0.747 341 L CB -0.940 41.162 42.059 0.071 0.000 0.896 341 L HN 0.054 nan 8.230 nan 0.000 0.432 342 L N -0.517 120.601 121.223 -0.174 0.000 2.046 342 L HA -0.210 3.898 4.340 -0.387 0.000 0.208 342 L C 2.646 179.320 176.870 -0.327 0.000 1.077 342 L CA 1.713 56.407 54.840 -0.244 0.000 0.747 342 L CB -0.632 41.245 42.059 -0.303 0.000 0.896 342 L HN 0.220 nan 8.230 nan 0.000 0.432 343 Q N -0.351 119.144 119.800 -0.509 0.000 2.084 343 Q HA -0.161 3.946 4.340 -0.387 0.000 0.202 343 Q C 2.370 178.255 176.000 -0.192 0.000 0.978 343 Q CA 1.877 57.406 55.803 -0.456 0.000 0.844 343 Q CB -0.579 27.806 28.738 -0.589 0.000 0.898 343 Q HN 0.538 nan 8.270 nan 0.000 0.426 344 L N -0.071 121.096 121.223 -0.093 0.000 2.056 344 L HA -0.129 3.978 4.340 -0.387 0.000 0.207 344 L C 2.381 179.194 176.870 -0.095 0.000 1.078 344 L CA 1.076 55.880 54.840 -0.059 0.000 0.749 344 L CB -0.634 41.416 42.059 -0.014 0.000 0.901 344 L HN 0.123 nan 8.230 nan 0.000 0.433 345 A N -0.545 122.217 122.820 -0.097 0.000 1.969 345 A HA -0.202 3.885 4.320 -0.387 0.000 0.218 345 A C 2.218 179.744 177.584 -0.096 0.000 1.169 345 A CA 1.224 53.206 52.037 -0.091 0.000 0.635 345 A CB -0.330 18.631 19.000 -0.065 0.000 0.810 345 A HN 0.491 nan 8.150 nan 0.000 0.445 346 Q N -0.765 118.969 119.800 -0.110 0.000 2.119 346 Q HA -0.186 3.921 4.340 -0.387 0.000 0.201 346 Q C 2.050 177.997 176.000 -0.089 0.000 0.972 346 Q CA 1.382 57.126 55.803 -0.099 0.000 0.847 346 Q CB -0.198 28.463 28.738 -0.127 0.000 0.903 346 Q HN 0.864 nan 8.270 nan 0.000 0.433 347 E N 0.832 120.975 120.200 -0.096 0.000 2.072 347 E HA -0.193 3.925 4.350 -0.387 0.000 0.191 347 E C 2.001 178.551 176.600 -0.083 0.000 0.985 347 E CA 0.503 56.854 56.400 -0.081 0.000 0.801 347 E CB 0.099 29.751 29.700 -0.079 0.000 0.750 347 E HN 0.154 nan 8.360 nan 0.000 0.452 348 L N 1.705 122.865 121.223 -0.105 0.000 2.012 348 L HA -0.194 3.914 4.340 -0.387 0.000 0.210 348 L C 2.376 179.158 176.870 -0.147 0.000 1.073 348 L CA 1.901 56.664 54.840 -0.129 0.000 0.748 348 L CB -0.445 41.521 42.059 -0.154 0.000 0.891 348 L HN 0.203 nan 8.230 nan 0.000 0.431 349 E N -0.748 119.375 120.200 -0.129 0.000 2.077 349 E HA -0.302 3.816 4.350 -0.387 0.000 0.193 349 E C 2.096 178.665 176.600 -0.052 0.000 0.989 349 E CA 1.429 57.762 56.400 -0.112 0.000 0.800 349 E CB -0.068 29.601 29.700 -0.050 0.000 0.746 349 E HN 0.614 nan 8.360 nan 0.000 0.452 350 E N 0.377 120.552 120.200 -0.041 0.000 2.077 350 E HA -0.238 3.880 4.350 -0.387 0.000 0.193 350 E C 2.154 178.752 176.600 -0.005 0.000 0.989 350 E CA 1.106 57.496 56.400 -0.016 0.000 0.800 350 E CB 0.051 29.735 29.700 -0.027 0.000 0.746 350 E HN 0.166 nan 8.360 nan 0.000 0.452 351 R N 0.024 120.510 120.500 -0.023 0.000 2.073 351 R HA 0.004 4.112 4.340 -0.387 0.000 0.229 351 R C 2.664 178.979 176.300 0.025 0.000 1.120 351 R CA 0.987 57.087 56.100 -0.001 0.000 0.967 351 R CB -0.231 30.063 30.300 -0.011 0.000 0.862 351 R HN 0.241 nan 8.270 nan 0.000 0.436 352 L N 0.067 121.270 121.223 -0.034 0.000 2.083 352 L HA -0.187 3.921 4.340 -0.387 0.000 0.209 352 L C 2.243 179.250 176.870 0.227 0.000 1.083 352 L CA 1.300 56.126 54.840 -0.024 0.000 0.752 352 L CB -0.504 41.199 42.059 -0.593 0.000 0.899 352 L HN 0.252 nan 8.230 nan 0.000 0.433 353 T N -0.813 113.850 114.554 0.182 0.000 2.777 353 T HA -0.207 3.910 4.350 -0.387 0.000 0.266 353 T C 2.001 176.791 174.700 0.150 0.000 1.040 353 T CA 1.150 63.386 62.100 0.227 0.000 1.141 353 T CB -0.038 68.920 68.868 0.150 0.000 0.868 353 T HN 0.192 nan 8.240 nan 0.000 0.444 354 K N 0.738 121.198 120.400 0.100 0.000 2.057 354 K HA -0.169 3.918 4.320 -0.387 0.000 0.207 354 K C 2.102 178.753 176.600 0.085 0.000 1.049 354 K CA 1.830 58.160 56.287 0.072 0.000 0.931 354 K CB -0.343 32.185 32.500 0.047 0.000 0.714 354 K HN 0.334 nan 8.250 nan 0.000 0.440 355 D N 0.187 120.654 120.400 0.111 0.000 2.104 355 D HA -0.202 4.206 4.640 -0.387 0.000 0.194 355 D C 2.133 178.516 176.300 0.139 0.000 0.994 355 D CA 1.368 55.437 54.000 0.115 0.000 0.830 355 D CB 0.058 40.959 40.800 0.168 0.000 0.959 355 D HN 0.138 nan 8.370 nan 0.000 0.452 356 R N -0.078 120.543 120.500 0.202 0.000 2.092 356 R HA -0.062 4.046 4.340 -0.387 0.000 0.231 356 R C 1.986 178.334 176.300 0.082 0.000 1.119 356 R CA 1.531 57.722 56.100 0.153 0.000 0.970 356 R CB -0.182 30.198 30.300 0.133 0.000 0.864 356 R HN 0.309 nan 8.270 nan 0.000 0.440 357 N N -0.143 118.603 118.700 0.077 0.000 2.080 357 N HA -0.128 4.379 4.740 -0.387 0.000 0.189 357 N C 0.929 176.463 175.510 0.040 0.000 1.036 357 N CA 1.299 54.378 53.050 0.049 0.000 0.846 357 N CB -0.021 38.494 38.487 0.046 0.000 1.015 357 N HN 0.209 nan 8.380 nan 0.000 0.423 358 D N 0.249 120.675 120.400 0.043 0.000 2.234 358 D HA -0.005 4.403 4.640 -0.387 0.000 0.205 358 D C 0.678 176.993 176.300 0.026 0.000 0.962 358 D CA 0.932 54.951 54.000 0.031 0.000 0.855 358 D CB -0.059 40.758 40.800 0.029 0.000 0.951 358 D HN 0.265 nan 8.370 nan 0.000 0.500 359 N N 0.214 118.933 118.700 0.032 0.000 2.143 359 N HA -0.051 4.457 4.740 -0.387 0.000 0.222 359 N C -0.238 175.292 175.510 0.032 0.000 1.264 359 N CA -0.025 53.036 53.050 0.020 0.000 0.897 359 N CB 1.179 39.661 38.487 -0.009 0.000 1.092 359 N HN 0.017 nan 8.380 nan 0.000 0.516 360 D N 1.638 122.065 120.400 0.045 0.000 2.751 360 D HA -0.184 4.224 4.640 -0.387 0.000 0.233 360 D C -0.548 175.791 176.300 0.065 0.000 1.149 360 D CA 0.733 54.759 54.000 0.044 0.000 0.682 360 D CB -0.421 40.396 40.800 0.029 0.000 1.068 360 D HN 0.565 nan 8.370 nan 0.000 0.429 361 R N -1.887 118.681 120.500 0.114 0.000 2.837 361 R HA 0.739 4.847 4.340 -0.387 0.000 0.271 361 R C -0.291 176.179 176.300 0.283 0.000 0.993 361 R CA -0.965 55.245 56.100 0.183 0.000 0.931 361 R CB 2.140 32.561 30.300 0.201 0.000 1.206 361 R HN -0.036 nan 8.270 nan 0.000 0.474 362 V N -1.886 118.190 119.914 0.270 0.000 2.789 362 V HA 0.866 4.754 4.120 -0.387 0.000 0.311 362 V C -0.043 176.102 176.094 0.085 0.000 1.073 362 V CA -0.963 61.467 62.300 0.217 0.000 0.921 362 V CB 1.571 33.386 31.823 -0.013 0.000 1.009 362 V HN 1.066 nan 8.190 nan 0.000 0.426 363 A N 2.969 125.721 122.820 -0.113 0.000 2.388 363 A HA 0.635 4.723 4.320 -0.387 0.000 0.257 363 A C 1.060 178.543 177.584 -0.170 0.000 1.095 363 A CA 0.308 51.990 52.037 -0.592 0.000 0.791 363 A CB 0.610 19.134 19.000 -0.793 0.000 1.029 363 A HN 1.746 nan 8.150 nan 0.000 0.489 364 T N -0.920 113.531 114.554 -0.173 0.000 3.040 364 T HA 0.308 4.426 4.350 -0.387 0.000 0.266 364 T C 0.306 174.972 174.700 -0.057 0.000 1.005 364 T CA 0.153 62.216 62.100 -0.062 0.000 0.906 364 T CB -0.050 68.799 68.868 -0.031 0.000 1.082 364 T HN 0.700 nan 8.240 nan 0.000 0.531 365 Q N 0.380 120.119 119.800 -0.101 0.000 2.389 365 Q HA 0.666 4.774 4.340 -0.387 0.000 0.277 365 Q C -2.352 173.608 176.000 -0.067 0.000 1.082 365 Q CA -1.093 54.675 55.803 -0.059 0.000 0.810 365 Q CB 2.462 31.180 28.738 -0.033 0.000 1.374 365 Q HN 0.272 nan 8.270 nan 0.000 0.422 366 L N 3.461 124.668 121.223 -0.027 0.000 2.349 366 L HA 0.575 4.683 4.340 -0.387 0.000 0.278 366 L C -1.597 175.290 176.870 0.028 0.000 0.996 366 L CA -0.524 54.305 54.840 -0.017 0.000 0.825 366 L CB 1.960 44.009 42.059 -0.016 0.000 1.243 366 L HN 0.458 nan 8.230 nan 0.000 0.412 367 V N 5.578 125.530 119.914 0.063 0.000 2.435 367 V HA 0.586 4.474 4.120 -0.387 0.000 0.290 367 V C -0.430 175.775 176.094 0.184 0.000 1.030 367 V CA -0.685 61.693 62.300 0.130 0.000 0.881 367 V CB 1.820 33.763 31.823 0.200 0.000 0.983 367 V HN 0.498 nan 8.190 nan 0.000 0.445 368 V N 3.485 123.496 119.914 0.162 0.000 2.495 368 V HA 0.666 4.554 4.120 -0.387 0.000 0.298 368 V C -0.033 176.170 176.094 0.183 0.000 1.031 368 V CA -0.243 62.166 62.300 0.182 0.000 0.871 368 V CB 1.779 33.663 31.823 0.102 0.000 0.988 368 V HN 0.860 nan 8.190 nan 0.000 0.432 369 S N 4.637 120.495 115.700 0.263 0.000 2.548 369 S HA 0.904 5.142 4.470 -0.387 0.000 0.286 369 S C -0.842 173.813 174.600 0.091 0.000 1.098 369 S CA -0.550 57.702 58.200 0.087 0.000 0.930 369 S CB 1.358 64.445 63.200 -0.188 0.000 1.070 369 S HN 0.768 nan 8.310 nan 0.000 0.480 370 I N 0.616 121.197 120.570 0.019 0.000 3.191 370 I HA 0.739 4.677 4.170 -0.387 0.000 0.313 370 I C -1.065 175.047 176.117 -0.009 0.000 1.193 370 I CA -1.245 60.063 61.300 0.013 0.000 0.968 370 I CB 2.291 40.283 38.000 -0.013 0.000 1.262 370 I HN 0.648 nan 8.210 nan 0.000 0.456 371 R N 2.540 123.038 120.500 -0.004 0.000 2.574 371 R HA 0.714 4.822 4.340 -0.387 0.000 0.288 371 R C -1.581 174.718 176.300 -0.001 0.000 1.004 371 R CA -0.699 55.397 56.100 -0.006 0.000 0.895 371 R CB 2.325 32.620 30.300 -0.009 0.000 1.191 371 R HN 0.781 nan 8.270 nan 0.000 0.444 372 V N 2.158 122.076 119.914 0.007 0.000 2.539 372 V HA 0.371 4.259 4.120 -0.387 0.000 0.292 372 V C -0.055 176.051 176.094 0.020 0.000 1.045 372 V CA -0.672 61.640 62.300 0.019 0.000 0.945 372 V CB 1.618 33.466 31.823 0.043 0.000 0.993 372 V HN 0.938 nan 8.190 nan 0.000 0.464 373 Q N 2.929 122.743 119.800 0.024 0.000 2.304 373 Q HA 0.341 4.449 4.340 -0.387 0.000 0.315 373 Q C 1.237 177.248 176.000 0.019 0.000 1.075 373 Q CA 1.558 57.374 55.803 0.021 0.000 0.988 373 Q CB 0.293 29.047 28.738 0.026 0.000 1.146 373 Q HN 1.842 nan 8.270 nan 0.000 0.383 374 G N 3.146 111.953 108.800 0.012 0.000 2.176 374 G HA2 -0.223 3.504 3.960 -0.387 0.000 0.232 374 G HA3 -0.223 3.504 3.960 -0.387 0.000 0.232 374 G C -0.394 174.509 174.900 0.006 0.000 0.986 374 G CA 0.070 45.176 45.100 0.010 0.000 0.643 374 G HN 0.709 nan 8.290 nan 0.000 0.522 375 D N 0.434 120.837 120.400 0.004 0.000 2.233 375 D HA 0.645 5.053 4.640 -0.387 0.000 0.240 375 D C 1.374 177.670 176.300 -0.006 0.000 1.074 375 D CA 0.553 54.553 54.000 -0.001 0.000 0.838 375 D CB 1.293 42.093 40.800 -0.001 0.000 1.124 375 D HN 0.340 nan 8.370 nan 0.000 0.475 376 K N 4.157 124.552 120.400 -0.008 0.000 2.097 376 K HA -0.074 4.013 4.320 -0.387 0.000 0.205 376 K C 1.268 177.857 176.600 -0.018 0.000 1.050 376 K CA 0.822 57.102 56.287 -0.012 0.000 0.938 376 K CB -0.635 31.858 32.500 -0.011 0.000 0.718 376 K HN 0.565 nan 8.250 nan 0.000 0.442 377 R N -0.052 120.435 120.500 -0.021 0.000 2.756 377 R HA 0.218 4.325 4.340 -0.387 0.000 0.264 377 R C 1.394 177.672 176.300 -0.036 0.000 1.026 377 R CA -0.190 55.892 56.100 -0.030 0.000 1.121 377 R CB 0.255 30.535 30.300 -0.032 0.000 0.999 377 R HN 0.197 nan 8.270 nan 0.000 0.449 378 L N 0.628 121.823 121.223 -0.046 0.000 2.012 378 L HA -0.163 3.945 4.340 -0.387 0.000 0.210 378 L C 0.852 177.683 176.870 -0.066 0.000 1.073 378 L CA 1.605 56.411 54.840 -0.055 0.000 0.748 378 L CB -0.305 41.714 42.059 -0.068 0.000 0.891 378 L HN 0.768 nan 8.230 nan 0.000 0.431 379 S N -3.188 112.464 115.700 -0.080 0.000 2.538 379 S HA 0.338 4.575 4.470 -0.387 0.000 0.288 379 S C 0.346 174.908 174.600 -0.063 0.000 1.108 379 S CA -0.735 57.411 58.200 -0.090 0.000 0.971 379 S CB 2.093 65.196 63.200 -0.161 0.000 1.041 379 S HN -0.018 nan 8.310 nan 0.000 0.483 380 S N 1.381 117.055 115.700 -0.043 0.000 2.395 380 S HA 0.249 4.486 4.470 -0.387 0.000 0.225 380 S C 0.371 174.955 174.600 -0.027 0.000 1.027 380 S CA 1.056 59.241 58.200 -0.026 0.000 0.965 380 S CB -0.895 62.300 63.200 -0.008 0.000 0.812 380 S HN 0.990 nan 8.310 nan 0.000 0.482 381 L N -1.112 120.092 121.223 -0.032 0.000 2.869 381 L HA 0.684 4.792 4.340 -0.387 0.000 0.265 381 L C -1.168 175.682 176.870 -0.033 0.000 1.011 381 L CA -1.122 53.702 54.840 -0.026 0.000 0.913 381 L CB 1.672 43.728 42.059 -0.004 0.000 1.490 381 L HN 0.088 nan 8.230 nan 0.000 0.410 382 R N 0.625 121.109 120.500 -0.026 0.000 2.668 382 R HA 0.859 4.967 4.340 -0.387 0.000 0.272 382 R C -1.449 174.856 176.300 0.009 0.000 1.019 382 R CA -0.909 55.182 56.100 -0.016 0.000 0.894 382 R CB 2.129 32.394 30.300 -0.058 0.000 1.228 382 R HN 0.763 nan 8.270 nan 0.000 0.460 383 R N 1.002 121.521 120.500 0.033 0.000 2.855 383 R HA 0.630 4.738 4.340 -0.387 0.000 0.266 383 R C -0.717 175.612 176.300 0.049 0.000 1.034 383 R CA -0.446 55.675 56.100 0.035 0.000 0.944 383 R CB 1.834 32.156 30.300 0.035 0.000 1.219 383 R HN 1.028 nan 8.270 nan 0.000 0.474 384 C N -1.373 117.952 119.300 0.041 0.000 3.236 384 C HA 0.926 5.153 4.460 -0.387 0.000 0.312 384 C C -0.134 174.877 174.990 0.034 0.000 1.374 384 C CA -0.829 58.215 59.018 0.042 0.000 1.455 384 C CB 1.161 28.923 27.740 0.037 0.000 1.834 384 C HN 1.083 nan 8.230 nan 0.000 0.460 385 C N 0.478 119.796 119.300 0.029 0.000 3.306 385 C HA 0.895 5.123 4.460 -0.387 0.000 0.335 385 C C 0.209 175.209 174.990 0.017 0.000 1.382 385 C CA 0.056 59.089 59.018 0.026 0.000 1.254 385 C CB 0.779 28.539 27.740 0.034 0.000 1.555 385 C HN 2.254 nan 8.230 nan 0.000 0.463 386 A N 0.703 123.532 122.820 0.016 0.000 2.425 386 A HA 0.535 4.623 4.320 -0.387 0.000 0.242 386 A C -0.344 177.247 177.584 0.010 0.000 1.077 386 A CA -0.219 51.824 52.037 0.010 0.000 0.781 386 A CB 0.085 19.093 19.000 0.013 0.000 1.020 386 A HN 1.671 nan 8.150 nan 0.000 0.494 387 L N 3.421 124.647 121.223 0.006 0.000 2.445 387 L HA 0.260 4.367 4.340 -0.387 0.000 0.252 387 L C 1.299 178.197 176.870 0.047 0.000 1.105 387 L CA 0.038 54.887 54.840 0.016 0.000 0.943 387 L CB 0.655 42.703 42.059 -0.018 0.000 1.277 387 L HN 1.052 nan 8.230 nan 0.000 0.465 388 T N 0.413 114.995 114.554 0.046 0.000 2.851 388 T HA 0.095 4.213 4.350 -0.387 0.000 0.262 388 T C 1.040 175.779 174.700 0.065 0.000 1.043 388 T CA 0.415 62.540 62.100 0.042 0.000 1.140 388 T CB 0.079 68.962 68.868 0.026 0.000 0.872 388 T HN 0.431 nan 8.240 nan 0.000 0.446 389 R N -0.264 120.292 120.500 0.093 0.000 2.670 389 R HA 0.406 4.514 4.340 -0.387 0.000 0.289 389 R C -1.096 175.348 176.300 0.240 0.000 0.965 389 R CA -0.744 55.431 56.100 0.124 0.000 0.899 389 R CB 1.488 31.831 30.300 0.073 0.000 1.173 389 R HN 0.354 nan 8.270 nan 0.000 0.456 390 Y N 1.407 121.705 120.300 -0.003 0.000 2.851 390 Y HA 0.018 4.335 4.550 -0.387 0.000 0.369 390 Y C -0.007 175.897 175.900 0.007 0.000 1.226 390 Y CA -0.311 57.788 58.100 -0.002 0.000 1.949 390 Y CB 0.176 38.638 38.460 0.003 0.000 2.059 390 Y HN 0.474 nan 8.280 nan 0.000 0.420 391 D N 0.125 120.603 120.400 0.130 0.000 2.492 391 D HA 0.393 4.801 4.640 -0.387 0.000 0.248 391 D C 0.566 176.905 176.300 0.065 0.000 1.101 391 D CA -0.206 53.849 54.000 0.093 0.000 0.840 391 D CB 1.645 42.500 40.800 0.092 0.000 1.209 391 D HN 0.310 nan 8.370 nan 0.000 0.524 392 A N 3.665 126.516 122.820 0.051 0.000 1.908 392 A HA -0.226 3.861 4.320 -0.387 0.000 0.218 392 A C 1.916 179.555 177.584 0.092 0.000 1.181 392 A CA 1.575 53.630 52.037 0.030 0.000 0.627 392 A CB -0.916 18.080 19.000 -0.007 0.000 0.818 392 A HN 0.885 nan 8.150 nan 0.000 0.445 393 H N -0.547 118.535 119.070 0.019 0.000 2.321 393 H HA -0.135 4.189 4.556 -0.387 0.000 0.300 393 H C 2.268 177.686 175.328 0.150 0.000 1.087 393 H CA 1.728 57.818 56.048 0.070 0.000 1.319 393 H CB -0.008 29.806 29.762 0.088 0.000 1.379 393 H HN 0.524 nan 8.280 nan 0.000 0.501 394 K N 0.413 120.856 120.400 0.071 0.000 2.026 394 K HA -0.141 3.947 4.320 -0.387 0.000 0.208 394 K C 2.370 178.999 176.600 0.047 0.000 1.048 394 K CA 1.508 57.799 56.287 0.006 0.000 0.929 394 K CB -0.002 32.506 32.500 0.013 0.000 0.713 394 K HN 0.304 nan 8.250 nan 0.000 0.439 395 M N 0.961 120.587 119.600 0.042 0.000 2.108 395 M HA -0.178 4.070 4.480 -0.387 0.000 0.261 395 M C 2.449 178.770 176.300 0.036 0.000 1.066 395 M CA 2.050 57.367 55.300 0.028 0.000 1.107 395 M CB -0.382 32.214 32.600 -0.006 0.000 1.356 395 M HN 0.325 nan 8.290 nan 0.000 0.406 396 S N -0.584 115.129 115.700 0.021 0.000 2.368 396 S HA -0.190 4.048 4.470 -0.387 0.000 0.225 396 S C 1.798 176.401 174.600 0.004 0.000 1.030 396 S CA 1.123 59.318 58.200 -0.008 0.000 0.999 396 S CB -0.840 62.320 63.200 -0.066 0.000 0.844 396 S HN 0.496 nan 8.310 nan 0.000 0.459 397 H N 1.534 120.614 119.070 0.018 0.000 2.395 397 H HA 0.025 4.349 4.556 -0.387 0.000 0.299 397 H C 1.655 177.045 175.328 0.105 0.000 1.070 397 H CA 1.575 57.635 56.048 0.021 0.000 1.356 397 H CB -0.325 29.361 29.762 -0.126 0.000 1.401 397 H HN 0.493 nan 8.280 nan 0.000 0.524 398 D N 0.631 121.133 120.400 0.169 0.000 2.097 398 D HA -0.075 4.333 4.640 -0.387 0.000 0.197 398 D C 2.280 178.663 176.300 0.139 0.000 0.984 398 D CA 1.081 55.159 54.000 0.130 0.000 0.826 398 D CB -0.249 40.597 40.800 0.077 0.000 0.973 398 D HN 0.293 nan 8.370 nan 0.000 0.460 399 A N 0.357 123.253 122.820 0.126 0.000 1.933 399 A HA -0.165 3.923 4.320 -0.387 0.000 0.218 399 A C 2.091 179.765 177.584 0.151 0.000 1.175 399 A CA 0.902 53.006 52.037 0.112 0.000 0.628 399 A CB -0.935 18.114 19.000 0.083 0.000 0.814 399 A HN 0.239 nan 8.150 nan 0.000 0.444 400 F N 1.125 121.116 119.950 0.068 0.000 2.134 400 F HA -0.136 4.159 4.527 -0.387 0.000 0.299 400 F C 2.489 178.382 175.800 0.156 0.000 1.097 400 F CA 2.235 60.306 58.000 0.117 0.000 1.264 400 F CB -0.584 38.473 39.000 0.095 0.000 1.001 400 F HN 0.190 nan 8.300 nan 0.000 0.479 401 T N -0.106 114.666 114.554 0.363 0.000 2.788 401 T HA -0.159 3.958 4.350 -0.387 0.000 0.268 401 T C 2.164 176.927 174.700 0.104 0.000 1.044 401 T CA 1.537 63.782 62.100 0.242 0.000 1.139 401 T CB -0.531 68.460 68.868 0.206 0.000 0.867 401 T HN 0.114 nan 8.240 nan 0.000 0.454 402 V N 2.434 122.402 119.914 0.090 0.000 2.358 402 V HA -0.117 3.770 4.120 -0.387 0.000 0.246 402 V C 2.376 178.491 176.094 0.036 0.000 1.047 402 V CA 1.600 63.934 62.300 0.057 0.000 1.035 402 V CB -0.638 31.221 31.823 0.059 0.000 0.658 402 V HN 0.622 nan 8.190 nan 0.000 0.452 403 I N -2.631 117.949 120.570 0.017 0.000 2.546 403 I HA -0.068 3.870 4.170 -0.387 0.000 0.255 403 I C 2.432 178.594 176.117 0.075 0.000 1.163 403 I CA 1.359 62.680 61.300 0.035 0.000 1.457 403 I CB -0.673 37.326 38.000 -0.002 0.000 1.092 403 I HN 0.106 nan 8.210 nan 0.000 0.434 404 K N 1.959 122.337 120.400 -0.036 0.000 2.097 404 K HA -0.148 3.940 4.320 -0.387 0.000 0.206 404 K C 1.702 178.267 176.600 -0.058 0.000 1.049 404 K CA 1.379 57.606 56.287 -0.101 0.000 0.933 404 K CB -0.325 32.079 32.500 -0.160 0.000 0.717 404 K HN 0.391 nan 8.250 nan 0.000 0.442 405 N N 0.640 119.333 118.700 -0.012 0.000 2.289 405 N HA -0.124 4.384 4.740 -0.387 0.000 0.184 405 N C 1.839 177.350 175.510 0.000 0.000 1.016 405 N CA 0.777 53.824 53.050 -0.004 0.000 0.872 405 N CB -0.602 37.893 38.487 0.014 0.000 0.973 405 N HN 0.184 nan 8.380 nan 0.000 0.433 406 C N 0.442 119.755 119.300 0.021 0.000 2.413 406 C HA -0.031 4.196 4.460 -0.387 0.000 0.276 406 C C 1.275 176.277 174.990 0.020 0.000 1.248 406 C CA 0.179 59.215 59.018 0.030 0.000 1.742 406 C CB -1.181 26.593 27.740 0.057 0.000 2.017 406 C HN 0.401 nan 8.230 nan 0.000 0.481 412 Q N 1.939 121.668 119.800 -0.119 0.000 2.291 412 Q HA -0.111 3.997 4.340 -0.387 0.000 0.205 412 Q C 1.620 177.517 176.000 -0.172 0.000 0.970 412 Q CA 1.993 57.705 55.803 -0.152 0.000 0.876 412 Q CB -0.178 28.501 28.738 -0.098 0.000 0.935 412 Q HN 0.871 nan 8.270 nan 0.000 0.455 413 T N -3.212 111.268 114.554 -0.122 0.000 3.065 413 T HA 0.164 4.281 4.350 -0.387 0.000 0.252 413 T C 0.493 175.141 174.700 -0.087 0.000 1.099 413 T CA 0.129 62.175 62.100 -0.089 0.000 1.063 413 T CB 0.491 69.334 68.868 -0.040 0.000 0.948 413 T HN 0.113 nan 8.240 nan 0.000 0.506 414 E N -1.261 118.861 120.200 -0.130 0.000 2.449 414 E HA 0.266 4.384 4.350 -0.387 0.000 0.278 414 E C -1.501 175.031 176.600 -0.114 0.000 1.059 414 E CA -0.982 55.392 56.400 -0.044 0.000 0.854 414 E CB 0.973 30.707 29.700 0.056 0.000 1.465 414 E HN 0.210 nan 8.360 nan 0.000 0.462 415 W N 2.361 123.670 121.300 0.015 0.000 2.332 415 W HA 0.298 4.726 4.660 -0.386 0.000 0.306 415 W C -0.268 176.251 176.519 0.001 0.000 1.149 415 W CA -0.247 57.097 57.345 -0.001 0.000 1.271 415 W CB 1.239 30.693 29.460 -0.010 0.000 1.243 415 W HN 0.355 nan 8.180 nan 0.000 0.459 416 S N 4.551 120.342 115.700 0.152 0.000 2.707 416 S HA 0.636 4.874 4.470 -0.387 0.000 0.303 416 S C -2.545 172.119 174.600 0.106 0.000 1.132 416 S CA -1.347 56.918 58.200 0.108 0.000 1.046 416 S CB 2.377 65.607 63.200 0.050 0.000 1.004 416 S HN 0.131 nan 8.310 nan 0.000 0.483 417 P HA 0.543 nan 4.420 nan 0.000 0.278 417 P C -2.712 174.674 177.300 0.144 0.000 1.266 417 P CA -1.570 61.593 63.100 0.106 0.000 0.807 417 P CB -0.146 31.595 31.700 0.068 0.000 1.094 418 P HA 0.101 nan 4.420 nan 0.000 0.270 418 P C -0.684 176.623 177.300 0.011 0.000 1.223 418 P CA 0.309 63.451 63.100 0.070 0.000 0.785 418 P CB 0.349 32.076 31.700 0.045 0.000 0.923 419 L N 1.694 122.866 121.223 -0.084 0.000 2.312 419 L HA 0.305 4.413 4.340 -0.387 0.000 0.281 419 L C 1.384 178.247 176.870 -0.011 0.000 1.070 419 L CA -0.131 54.647 54.840 -0.104 0.000 0.805 419 L CB 1.079 42.976 42.059 -0.271 0.000 1.174 419 L HN 0.464 nan 8.230 nan 0.000 0.434 420 T N -0.789 113.791 114.554 0.044 0.000 3.054 420 T HA 0.290 4.408 4.350 -0.387 0.000 0.255 420 T C 0.297 175.081 174.700 0.141 0.000 1.035 420 T CA -0.140 62.022 62.100 0.104 0.000 0.941 420 T CB 0.462 69.353 68.868 0.039 0.000 1.026 420 T HN 0.388 nan 8.240 nan 0.000 0.533 421 M N 1.323 121.009 119.600 0.144 0.000 2.414 421 M HA 0.489 4.736 4.480 -0.387 0.000 0.287 421 M C -2.474 173.919 176.300 0.155 0.000 1.181 421 M CA -0.780 54.594 55.300 0.124 0.000 0.933 421 M CB 2.395 35.017 32.600 0.035 0.000 1.732 421 M HN 0.145 nan 8.290 nan 0.000 0.486 422 L N 4.376 125.730 121.223 0.217 0.000 2.410 422 L HA 0.654 4.762 4.340 -0.387 0.000 0.270 422 L C -1.572 175.432 176.870 0.223 0.000 0.983 422 L CA -0.665 54.295 54.840 0.201 0.000 0.822 422 L CB 2.499 44.705 42.059 0.244 0.000 1.285 422 L HN 0.717 nan 8.230 nan 0.000 0.409 423 F N 4.466 124.433 119.950 0.029 0.000 2.561 423 F HA 0.674 4.969 4.527 -0.388 0.000 0.313 423 F C -1.835 173.974 175.800 0.015 0.000 1.126 423 F CA -0.499 57.511 58.000 0.017 0.000 0.918 423 F CB 1.375 40.378 39.000 0.005 0.000 1.199 423 F HN 0.201 nan 8.300 nan 0.000 0.444 424 L N 6.437 127.326 121.223 -0.557 0.000 2.386 424 L HA 0.638 4.745 4.340 -0.387 0.000 0.271 424 L C -1.355 175.109 176.870 -0.676 0.000 0.993 424 L CA -0.878 53.726 54.840 -0.394 0.000 0.819 424 L CB 1.981 43.920 42.059 -0.199 0.000 1.294 424 L HN 0.843 nan 8.230 nan 0.000 0.414 425 C N 3.091 122.184 119.300 -0.344 0.000 2.686 425 C HA 0.848 5.076 4.460 -0.387 0.000 0.318 425 C C -0.269 174.677 174.990 -0.075 0.000 1.160 425 C CA -0.355 58.534 59.018 -0.215 0.000 1.396 425 C CB 1.206 28.958 27.740 0.019 0.000 1.924 425 C HN 0.894 nan 8.230 nan 0.000 0.471 426 A N 4.153 126.927 122.820 -0.077 0.000 2.304 426 A HA 0.858 4.946 4.320 -0.387 0.000 0.323 426 A C -0.040 177.484 177.584 -0.100 0.000 1.195 426 A CA -0.073 51.882 52.037 -0.135 0.000 0.826 426 A CB 1.407 20.277 19.000 -0.218 0.000 1.184 426 A HN 1.126 nan 8.150 nan 0.000 0.496 427 T N 0.451 114.894 114.554 -0.186 0.000 2.626 427 T HA 0.470 4.588 4.350 -0.387 0.000 0.299 427 T C -0.604 173.989 174.700 -0.178 0.000 1.181 427 T CA -0.125 61.929 62.100 -0.077 0.000 1.053 427 T CB 0.781 69.701 68.868 0.088 0.000 1.566 427 T HN 0.900 nan 8.240 nan 0.000 0.486 428 K N 0.992 121.419 120.400 0.044 0.000 3.244 428 K HA -0.122 3.966 4.320 -0.387 0.000 0.270 428 K C -1.069 175.546 176.600 0.024 0.000 1.016 428 K CA -0.033 56.283 56.287 0.048 0.000 0.754 428 K CB -1.647 30.855 32.500 0.002 0.000 1.326 428 K HN 0.435 nan 8.250 nan 0.000 0.465 429 F N 0.490 120.472 119.950 0.053 0.000 2.506 429 F HA 0.132 4.427 4.527 -0.387 0.000 0.351 429 F C 1.366 177.195 175.800 0.048 0.000 1.136 429 F CA 1.299 59.335 58.000 0.060 0.000 1.298 429 F CB 1.148 40.183 39.000 0.060 0.000 1.145 429 F HN 0.357 nan 8.300 nan 0.000 0.593 430 S N 0.000 115.832 115.700 0.219 0.000 2.498 430 S HA 0.000 4.238 4.470 -0.387 0.000 0.327 430 S CA 0.000 58.280 58.200 0.133 0.000 1.107 430 S CB 0.000 63.250 63.200 0.083 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517