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 3e2f_1_B DATA FIRST_RESID 42 DATA SEQUENCE NAKRIEGLDS NVWVEFTKLA ADPSVVNLGQ GFPDISPPSY VKEELSKAAF DATA SEQUENCE IDNMNQYTRG FGHPALVKAL SCLYGKIYQR QIDPNEEILV AVGAYGSLFN DATA SEQUENCE SIQGLVDPGD EVIIMVPFYD CYEPMVRMAG AVPVFIPLRS KPTDGMKWTS DATA SEQUENCE SDWTFDPREL ESKFSSKTKA IILNTPHNPL GKVYTRQELQ VIADLCVKHD DATA SEQUENCE TLCISDEVYE WLVYTGHTHV KIATLPGMWE RTITIGSAGX TFSVTGWKLG DATA SEQUENCE WSIGPAHLIK HLQTVQQNSF YTCATPLQAA LAEAFWIDIK RMDDPECYFN DATA SEQUENCE SLPKELEVKR DRMVRLLNSV GLKPIVPDGG YFIIADVSSL GADLSDMNSD DATA SEQUENCE EPYDYKFVKW MTKHKKLTAI PVSAFCDSKS KPHFEKLVRF CFIKKDSTLD DATA SEQUENCE AAEEIFRAWN 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 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.519 175.510 0.015 0.000 1.280 42 N CA 0.000 53.058 53.050 0.014 0.000 0.885 42 N CB 0.000 38.496 38.487 0.014 0.000 1.341 43 A N 1.361 124.192 122.820 0.018 0.000 2.371 43 A HA 0.382 4.708 4.320 0.010 0.000 0.257 43 A C 1.010 178.605 177.584 0.019 0.000 1.089 43 A CA -0.399 51.649 52.037 0.018 0.000 0.794 43 A CB 0.504 19.518 19.000 0.023 0.000 1.029 43 A HN 0.831 nan 8.150 nan 0.000 0.488 44 K N 0.582 120.992 120.400 0.016 0.000 2.113 44 K HA -0.208 4.118 4.320 0.010 0.000 0.208 44 K C 2.146 178.758 176.600 0.019 0.000 1.047 44 K CA 2.123 58.419 56.287 0.015 0.000 0.928 44 K CB -0.175 32.332 32.500 0.011 0.000 0.716 44 K HN 0.821 nan 8.250 nan 0.000 0.446 45 R N 1.060 121.574 120.500 0.022 0.000 2.211 45 R HA -0.145 4.201 4.340 0.010 0.000 0.240 45 R C 1.663 177.986 176.300 0.039 0.000 1.144 45 R CA 1.887 58.004 56.100 0.029 0.000 0.992 45 R CB -0.775 29.546 30.300 0.034 0.000 0.869 45 R HN 0.457 nan 8.270 nan 0.000 0.462 46 I N -2.057 118.534 120.570 0.036 0.000 4.018 46 I HA 0.292 4.467 4.170 0.010 0.000 0.337 46 I C -0.243 175.895 176.117 0.034 0.000 1.327 46 I CA -0.776 60.548 61.300 0.040 0.000 1.100 46 I CB 0.142 38.166 38.000 0.040 0.000 1.025 46 I HN -0.135 nan 8.210 nan 0.000 0.396 47 E N 3.074 123.291 120.200 0.028 0.000 2.729 47 E HA 0.154 4.510 4.350 0.010 0.000 0.246 47 E C 1.308 177.925 176.600 0.029 0.000 0.984 47 E CA 1.167 57.581 56.400 0.024 0.000 0.951 47 E CB -0.177 29.535 29.700 0.021 0.000 0.914 47 E HN 0.588 nan 8.360 nan 0.000 0.509 48 G N 4.350 113.166 108.800 0.026 0.000 2.305 48 G HA2 -0.258 3.707 3.960 0.010 0.000 0.287 48 G HA3 -0.258 3.707 3.960 0.010 0.000 0.287 48 G C 0.334 175.257 174.900 0.037 0.000 1.036 48 G CA 0.577 45.694 45.100 0.028 0.000 0.887 48 G HN 0.527 nan 8.290 nan 0.000 0.505 49 L N 0.040 121.287 121.223 0.039 0.000 3.110 49 L HA 0.277 4.622 4.340 0.010 0.000 0.266 49 L C 1.401 178.295 176.870 0.040 0.000 1.257 49 L CA 0.376 55.245 54.840 0.048 0.000 1.038 49 L CB 0.252 42.346 42.059 0.058 0.000 1.395 49 L HN 0.394 nan 8.230 nan 0.000 0.566 50 D N -1.906 118.511 120.400 0.028 0.000 2.369 50 D HA 0.006 4.652 4.640 0.010 0.000 0.211 50 D C 0.403 176.710 176.300 0.010 0.000 1.077 50 D CA -0.102 53.908 54.000 0.017 0.000 0.842 50 D CB 0.320 41.127 40.800 0.012 0.000 0.947 50 D HN 0.038 nan 8.370 nan 0.000 0.509 51 S N 1.170 116.878 115.700 0.014 0.000 2.525 51 S HA 0.071 4.547 4.470 0.010 0.000 0.285 51 S C -0.016 174.590 174.600 0.011 0.000 1.283 51 S CA -0.193 58.010 58.200 0.005 0.000 1.072 51 S CB 0.217 63.422 63.200 0.008 0.000 0.867 51 S HN 0.239 nan 8.310 nan 0.000 0.492 52 N N 2.825 121.522 118.700 -0.005 0.000 2.696 52 N HA 0.214 4.959 4.740 0.010 0.000 0.246 52 N C 0.353 175.838 175.510 -0.042 0.000 1.057 52 N CA -0.308 52.750 53.050 0.013 0.000 0.867 52 N CB 1.052 39.548 38.487 0.016 0.000 1.141 52 N HN 0.289 nan 8.380 nan 0.000 0.517 53 V N 2.887 122.760 119.914 -0.068 0.000 2.913 53 V HA -0.086 4.040 4.120 0.010 0.000 0.260 53 V C 0.737 176.375 176.094 -0.761 0.000 1.098 53 V CA 1.276 63.376 62.300 -0.334 0.000 1.121 53 V CB -0.409 31.266 31.823 -0.247 0.000 0.714 53 V HN 0.696 nan 8.190 nan 0.000 0.487 54 W N -1.634 119.345 121.300 -0.534 0.000 2.800 54 W HA 0.079 4.745 4.660 0.009 0.000 0.249 54 W C 2.226 178.611 176.519 -0.223 0.000 1.294 54 W CA 0.935 58.042 57.345 -0.396 0.000 1.402 54 W CB -0.366 29.027 29.460 -0.113 0.000 1.126 54 W HN 0.057 nan 8.180 nan 0.000 0.652 55 V N 0.672 120.568 119.914 -0.031 0.000 2.307 55 V HA -0.287 3.838 4.120 0.010 0.000 0.245 55 V C 1.891 177.934 176.094 -0.085 0.000 1.045 55 V CA 2.380 64.659 62.300 -0.035 0.000 1.024 55 V CB -0.158 31.644 31.823 -0.035 0.000 0.651 55 V HN 0.034 nan 8.190 nan 0.000 0.449 56 E N -0.345 119.735 120.200 -0.199 0.000 2.118 56 E HA -0.200 4.155 4.350 0.010 0.000 0.195 56 E C 1.976 178.542 176.600 -0.055 0.000 0.992 56 E CA 1.813 58.114 56.400 -0.166 0.000 0.804 56 E CB -0.244 29.326 29.700 -0.217 0.000 0.741 56 E HN 0.702 nan 8.360 nan 0.000 0.458 57 F N 0.285 120.171 119.950 -0.107 0.000 2.146 57 F HA -0.108 4.424 4.527 0.009 0.000 0.298 57 F C 2.422 178.172 175.800 -0.084 0.000 1.096 57 F CA 1.175 59.077 58.000 -0.163 0.000 1.275 57 F CB -1.298 37.485 39.000 -0.360 0.000 1.008 57 F HN -0.048 nan 8.300 nan 0.000 0.480 58 T N -0.031 114.602 114.554 0.132 0.000 2.962 58 T HA -0.119 4.237 4.350 0.010 0.000 0.270 58 T C 1.907 176.622 174.700 0.024 0.000 1.088 58 T CA 0.835 62.979 62.100 0.073 0.000 1.127 58 T CB -0.157 68.752 68.868 0.069 0.000 0.883 58 T HN 0.242 nan 8.240 nan 0.000 0.493 59 K N 0.710 121.120 120.400 0.018 0.000 2.026 59 K HA -0.005 4.321 4.320 0.010 0.000 0.208 59 K C 1.940 178.537 176.600 -0.005 0.000 1.048 59 K CA 1.007 57.293 56.287 -0.002 0.000 0.929 59 K CB -0.319 32.174 32.500 -0.012 0.000 0.713 59 K HN 0.211 nan 8.250 nan 0.000 0.439 60 L N 0.626 121.857 121.223 0.013 0.000 2.201 60 L HA -0.106 4.240 4.340 0.010 0.000 0.212 60 L C 2.275 179.128 176.870 -0.028 0.000 1.105 60 L CA 1.410 56.243 54.840 -0.011 0.000 0.775 60 L CB -0.700 41.358 42.059 -0.003 0.000 0.913 60 L HN 0.133 nan 8.230 nan 0.000 0.440 61 A N -0.240 122.570 122.820 -0.016 0.000 2.066 61 A HA 0.232 4.558 4.320 0.010 0.000 0.218 61 A C 1.539 179.099 177.584 -0.040 0.000 1.157 61 A CA 0.583 52.602 52.037 -0.031 0.000 0.670 61 A CB -0.777 18.206 19.000 -0.029 0.000 0.804 61 A HN 0.280 nan 8.150 nan 0.000 0.453 62 A N 0.750 123.549 122.820 -0.035 0.000 2.567 62 A HA 0.264 4.590 4.320 0.010 0.000 0.240 62 A C 0.112 177.670 177.584 -0.044 0.000 1.053 62 A CA 0.799 52.813 52.037 -0.038 0.000 0.755 62 A CB -0.233 18.747 19.000 -0.033 0.000 0.978 62 A HN 0.480 nan 8.150 nan 0.000 0.507 63 D N 2.390 122.764 120.400 -0.042 0.000 2.683 63 D HA 0.433 5.079 4.640 0.010 0.000 0.309 63 D C -2.339 173.934 176.300 -0.044 0.000 1.238 63 D CA -1.188 52.787 54.000 -0.042 0.000 0.936 63 D CB 0.282 41.061 40.800 -0.036 0.000 1.001 63 D HN 0.191 nan 8.370 nan 0.000 0.505 64 P HA 0.158 nan 4.420 nan 0.000 0.220 64 P C -0.568 176.695 177.300 -0.061 0.000 1.806 64 P CA -0.208 62.856 63.100 -0.059 0.000 0.976 64 P CB 0.158 31.814 31.700 -0.074 0.000 1.952 65 S N 0.136 115.807 115.700 -0.048 0.000 3.405 65 S HA -0.106 4.370 4.470 0.010 0.000 0.373 65 S C 0.251 174.816 174.600 -0.058 0.000 0.939 65 S CA 0.124 58.297 58.200 -0.045 0.000 1.295 65 S CB -0.974 62.200 63.200 -0.044 0.000 0.919 65 S HN 0.103 nan 8.310 nan 0.000 0.535 66 V N 3.420 123.301 119.914 -0.055 0.000 2.483 66 V HA 0.419 4.545 4.120 0.010 0.000 0.295 66 V C 0.549 176.626 176.094 -0.028 0.000 1.035 66 V CA -0.818 61.448 62.300 -0.057 0.000 0.896 66 V CB 2.137 33.918 31.823 -0.069 0.000 0.986 66 V HN 0.335 nan 8.190 nan 0.000 0.447 67 V N 4.168 124.070 119.914 -0.021 0.000 2.415 67 V HA 0.110 4.236 4.120 0.010 0.000 0.267 67 V C 0.466 176.585 176.094 0.043 0.000 1.042 67 V CA -0.187 62.123 62.300 0.017 0.000 1.000 67 V CB 0.413 32.247 31.823 0.018 0.000 1.015 67 V HN 0.901 nan 8.190 nan 0.000 0.478 68 N N 5.675 124.406 118.700 0.052 0.000 2.437 68 N HA 0.263 5.009 4.740 0.010 0.000 0.243 68 N C 0.062 175.642 175.510 0.117 0.000 1.041 68 N CA -0.155 52.929 53.050 0.056 0.000 0.940 68 N CB 0.723 39.220 38.487 0.017 0.000 1.133 68 N HN 0.657 nan 8.380 nan 0.000 0.506 69 L N 2.428 123.739 121.223 0.146 0.000 2.910 69 L HA 0.358 4.703 4.340 0.010 0.000 0.252 69 L C 1.509 178.498 176.870 0.197 0.000 1.195 69 L CA -0.263 54.718 54.840 0.235 0.000 1.003 69 L CB 0.154 42.443 42.059 0.383 0.000 1.328 69 L HN 0.661 nan 8.230 nan 0.000 0.540 70 G N 0.024 108.899 108.800 0.124 0.000 2.648 70 G HA2 -0.039 3.927 3.960 0.010 0.000 0.217 70 G HA3 -0.039 3.927 3.960 0.010 0.000 0.217 70 G C 0.300 175.357 174.900 0.261 0.000 1.386 70 G CA -0.100 45.049 45.100 0.082 0.000 0.920 70 G HN 0.245 nan 8.290 nan 0.000 0.540 71 Q N 0.290 120.285 119.800 0.324 0.000 2.421 71 Q HA 0.449 4.795 4.340 0.010 0.000 0.255 71 Q C 0.631 176.950 176.000 0.531 0.000 1.013 71 Q CA 0.334 56.442 55.803 0.509 0.000 0.895 71 Q CB 0.573 29.589 28.738 0.464 0.000 1.271 71 Q HN 0.372 nan 8.270 nan 0.000 0.460 72 G N 1.667 110.866 108.800 0.665 0.000 2.428 72 G HA2 0.238 4.204 3.960 0.010 0.000 0.290 72 G HA3 0.238 4.204 3.960 0.010 0.000 0.290 72 G C -1.119 174.033 174.900 0.420 0.000 0.996 72 G CA 0.028 45.480 45.100 0.587 0.000 1.406 72 G HN 0.493 nan 8.290 nan 0.000 0.445 73 F N 4.583 124.572 119.950 0.065 0.000 3.228 73 F HA 0.400 4.933 4.527 0.009 0.000 0.385 73 F C -2.494 173.260 175.800 -0.077 0.000 1.247 73 F CA -2.222 55.798 58.000 0.035 0.000 1.211 73 F CB 2.111 41.163 39.000 0.086 0.000 1.719 73 F HN 0.209 nan 8.300 nan 0.000 0.630 74 P HA 0.028 nan 4.420 nan 0.000 0.263 74 P C -0.242 176.817 177.300 -0.402 0.000 1.175 74 P CA 0.631 63.501 63.100 -0.384 0.000 0.761 74 P CB 0.595 32.085 31.700 -0.350 0.000 0.794 75 D N 2.240 122.536 120.400 -0.173 0.000 2.479 75 D HA 0.040 4.686 4.640 0.010 0.000 0.218 75 D C 0.638 176.901 176.300 -0.062 0.000 1.177 75 D CA -0.234 53.709 54.000 -0.094 0.000 0.830 75 D CB -0.842 40.017 40.800 0.098 0.000 1.014 75 D HN 0.351 nan 8.370 nan 0.000 0.503 76 I N -1.717 118.803 120.570 -0.083 0.000 3.138 76 I HA 0.323 4.499 4.170 0.010 0.000 0.288 76 I C 0.227 176.302 176.117 -0.070 0.000 1.148 76 I CA -0.752 60.519 61.300 -0.049 0.000 1.315 76 I CB 0.662 38.645 38.000 -0.028 0.000 1.426 76 I HN -0.278 nan 8.210 nan 0.000 0.615 77 S N 3.333 119.005 115.700 -0.046 0.000 2.601 77 S HA 0.379 4.855 4.470 0.010 0.000 0.271 77 S C -2.073 172.469 174.600 -0.097 0.000 1.305 77 S CA -0.679 57.480 58.200 -0.069 0.000 1.022 77 S CB 0.555 63.725 63.200 -0.050 0.000 0.940 77 S HN 0.557 nan 8.310 nan 0.000 0.525 78 P HA 0.275 nan 4.420 nan 0.000 0.272 78 P C -2.595 174.517 177.300 -0.312 0.000 1.240 78 P CA -1.254 61.699 63.100 -0.244 0.000 0.791 78 P CB -0.521 31.002 31.700 -0.295 0.000 0.978 79 P HA -0.077 nan 4.420 nan 0.000 0.265 79 P C 0.998 177.939 177.300 -0.599 0.000 1.187 79 P CA 0.516 63.204 63.100 -0.685 0.000 0.766 79 P CB 0.175 31.100 31.700 -1.292 0.000 0.820 80 S N 2.872 118.358 115.700 -0.357 0.000 2.368 80 S HA -0.242 4.233 4.470 0.010 0.000 0.225 80 S C 1.782 176.280 174.600 -0.170 0.000 1.030 80 S CA 1.378 59.472 58.200 -0.177 0.000 0.999 80 S CB -1.609 61.573 63.200 -0.030 0.000 0.844 80 S HN 0.579 nan 8.310 nan 0.000 0.459 81 Y N 1.026 121.262 120.300 -0.107 0.000 2.509 81 Y HA 0.287 4.843 4.550 0.009 0.000 0.293 81 Y C 2.047 177.867 175.900 -0.134 0.000 1.133 81 Y CA 0.206 58.248 58.100 -0.097 0.000 1.283 81 Y CB -0.894 37.508 38.460 -0.096 0.000 1.001 81 Y HN 0.095 nan 8.280 nan 0.000 0.555 82 V N 1.222 120.785 119.914 -0.585 0.000 2.270 82 V HA -0.286 3.840 4.120 0.010 0.000 0.245 82 V C 2.357 178.379 176.094 -0.120 0.000 1.043 82 V CA 2.283 64.308 62.300 -0.458 0.000 1.014 82 V CB -0.646 30.739 31.823 -0.730 0.000 0.645 82 V HN 0.321 nan 8.190 nan 0.000 0.447 83 K N -0.119 120.213 120.400 -0.114 0.000 2.074 83 K HA -0.266 4.060 4.320 0.010 0.000 0.209 83 K C 2.163 178.794 176.600 0.051 0.000 1.048 83 K CA 2.053 58.355 56.287 0.026 0.000 0.926 83 K CB -0.237 32.250 32.500 -0.022 0.000 0.713 83 K HN 0.476 nan 8.250 nan 0.000 0.444 84 E N 0.483 120.701 120.200 0.031 0.000 2.031 84 E HA -0.180 4.176 4.350 0.010 0.000 0.193 84 E C 1.927 178.575 176.600 0.081 0.000 0.994 84 E CA 1.313 57.752 56.400 0.065 0.000 0.800 84 E CB 0.132 29.879 29.700 0.079 0.000 0.752 84 E HN 0.194 nan 8.360 nan 0.000 0.447 85 E N 0.259 120.511 120.200 0.088 0.000 2.153 85 E HA -0.187 4.168 4.350 0.010 0.000 0.194 85 E C 2.104 178.747 176.600 0.072 0.000 0.988 85 E CA 0.478 56.932 56.400 0.091 0.000 0.811 85 E CB -0.234 29.525 29.700 0.098 0.000 0.746 85 E HN 0.196 nan 8.360 nan 0.000 0.466 86 L N 0.866 122.144 121.223 0.092 0.000 2.083 86 L HA -0.105 4.241 4.340 0.010 0.000 0.209 86 L C 2.382 179.204 176.870 -0.079 0.000 1.083 86 L CA 1.566 56.395 54.840 -0.018 0.000 0.752 86 L CB -0.722 41.336 42.059 -0.002 0.000 0.899 86 L HN -0.031 nan 8.230 nan 0.000 0.433 87 S N -0.844 114.843 115.700 -0.023 0.000 2.345 87 S HA -0.203 4.273 4.470 0.010 0.000 0.220 87 S C 2.027 176.644 174.600 0.028 0.000 1.031 87 S CA 1.444 59.623 58.200 -0.036 0.000 0.996 87 S CB -0.129 63.127 63.200 0.093 0.000 0.882 87 S HN 0.484 nan 8.310 nan 0.000 0.445 88 K N 0.982 121.456 120.400 0.123 0.000 2.034 88 K HA -0.168 4.157 4.320 0.010 0.000 0.214 88 K C 2.373 179.036 176.600 0.104 0.000 1.051 88 K CA 1.455 57.844 56.287 0.171 0.000 0.931 88 K CB -0.532 32.039 32.500 0.120 0.000 0.715 88 K HN 0.429 nan 8.250 nan 0.000 0.446 89 A N 1.577 124.407 122.820 0.017 0.000 1.892 89 A HA -0.207 4.118 4.320 0.010 0.000 0.218 89 A C 2.430 179.949 177.584 -0.109 0.000 1.188 89 A CA 2.163 54.179 52.037 -0.035 0.000 0.631 89 A CB -0.915 18.040 19.000 -0.074 0.000 0.822 89 A HN 0.395 nan 8.150 nan 0.000 0.447 90 A N -1.127 121.555 122.820 -0.230 0.000 1.948 90 A HA -0.096 4.230 4.320 0.010 0.000 0.220 90 A C 1.850 179.206 177.584 -0.379 0.000 1.177 90 A CA 1.761 53.572 52.037 -0.377 0.000 0.636 90 A CB -0.823 17.825 19.000 -0.587 0.000 0.815 90 A HN 0.523 nan 8.150 nan 0.000 0.449 91 F N 0.059 119.995 119.950 -0.025 0.000 2.661 91 F HA 0.148 4.680 4.527 0.010 0.000 0.298 91 F C 0.577 176.369 175.800 -0.013 0.000 1.137 91 F CA -0.135 57.855 58.000 -0.017 0.000 1.454 91 F CB -0.093 38.901 39.000 -0.010 0.000 1.103 91 F HN 0.019 nan 8.300 nan 0.000 0.577 92 I N 1.022 121.653 120.570 0.102 0.000 2.337 92 I HA 0.040 4.216 4.170 0.010 0.000 0.291 92 I C 0.895 177.028 176.117 0.027 0.000 1.046 92 I CA -0.404 60.937 61.300 0.068 0.000 1.324 92 I CB 0.361 38.396 38.000 0.058 0.000 1.409 92 I HN 0.026 nan 8.210 nan 0.000 0.494 93 D N 4.669 125.088 120.400 0.030 0.000 2.106 93 D HA -0.211 4.435 4.640 0.010 0.000 0.191 93 D C 1.533 177.832 176.300 -0.001 0.000 0.997 93 D CA 1.790 55.796 54.000 0.009 0.000 0.834 93 D CB 0.035 40.844 40.800 0.016 0.000 0.956 93 D HN 0.596 nan 8.370 nan 0.000 0.448 94 N N -0.199 118.511 118.700 0.016 0.000 2.272 94 N HA -0.129 4.617 4.740 0.010 0.000 0.185 94 N C 1.426 176.946 175.510 0.016 0.000 1.014 94 N CA 0.504 53.569 53.050 0.024 0.000 0.870 94 N CB -0.015 38.501 38.487 0.049 0.000 0.975 94 N HN 0.090 nan 8.380 nan 0.000 0.433 95 M N 0.398 119.998 119.600 0.000 0.000 2.686 95 M HA -0.004 4.481 4.480 0.010 0.000 0.246 95 M C 0.215 176.466 176.300 -0.083 0.000 1.096 95 M CA 1.068 56.345 55.300 -0.037 0.000 1.076 95 M CB -0.805 31.776 32.600 -0.032 0.000 1.504 95 M HN 0.125 nan 8.290 nan 0.000 0.524 96 N N -0.673 117.983 118.700 -0.074 0.000 2.204 96 N HA 0.081 4.827 4.740 0.010 0.000 0.219 96 N C -0.269 175.173 175.510 -0.113 0.000 1.151 96 N CA -0.056 52.932 53.050 -0.102 0.000 0.867 96 N CB 0.699 39.124 38.487 -0.103 0.000 1.043 96 N HN 0.154 nan 8.380 nan 0.000 0.516 97 Q N -0.307 119.444 119.800 -0.082 0.000 2.445 97 Q HA 0.296 4.642 4.340 0.010 0.000 0.281 97 Q C -0.577 175.409 176.000 -0.024 0.000 1.101 97 Q CA -0.794 54.941 55.803 -0.113 0.000 0.833 97 Q CB 0.551 29.253 28.738 -0.060 0.000 1.416 97 Q HN 0.126 nan 8.270 nan 0.000 0.451 98 Y N 0.540 120.858 120.300 0.030 0.000 2.986 98 Y HA 0.022 4.577 4.550 0.009 0.000 0.342 98 Y C 1.195 177.133 175.900 0.063 0.000 1.275 98 Y CA 0.939 59.070 58.100 0.052 0.000 1.527 98 Y CB 0.080 38.583 38.460 0.072 0.000 1.296 98 Y HN 0.441 nan 8.280 nan 0.000 0.628 99 T N 2.301 117.015 114.554 0.267 0.000 2.858 99 T HA 0.382 4.737 4.350 0.010 0.000 0.285 99 T C -0.541 174.232 174.700 0.122 0.000 1.052 99 T CA -1.115 61.111 62.100 0.210 0.000 1.009 99 T CB 0.913 69.957 68.868 0.293 0.000 1.241 99 T HN 0.648 nan 8.240 nan 0.000 0.542 100 R N 0.540 121.093 120.500 0.089 0.000 2.485 100 R HA 0.054 4.400 4.340 0.010 0.000 0.304 100 R C 1.565 177.810 176.300 -0.092 0.000 0.934 100 R CA 0.831 56.915 56.100 -0.028 0.000 1.102 100 R CB -0.208 30.087 30.300 -0.008 0.000 0.906 100 R HN 0.840 nan 8.270 nan 0.000 0.407 101 G N 4.115 112.714 108.800 -0.335 0.000 2.475 101 G HA2 -0.245 3.721 3.960 0.010 0.000 0.220 101 G HA3 -0.245 3.721 3.960 0.010 0.000 0.220 101 G C 0.580 175.391 174.900 -0.150 0.000 1.125 101 G CA 0.445 45.237 45.100 -0.514 0.000 0.755 101 G HN 0.597 nan 8.290 nan 0.000 0.565 102 F N 1.083 120.964 119.950 -0.116 0.000 2.639 102 F HA 0.486 5.019 4.527 0.011 0.000 0.300 102 F C 1.158 176.969 175.800 0.018 0.000 1.109 102 F CA -0.717 57.253 58.000 -0.049 0.000 1.335 102 F CB 0.081 39.050 39.000 -0.052 0.000 1.014 102 F HN 0.259 nan 8.300 nan 0.000 0.537 103 G N -0.349 108.570 108.800 0.199 0.000 2.873 103 G HA2 -0.031 3.935 3.960 0.010 0.000 0.507 103 G HA3 -0.031 3.935 3.960 0.010 0.000 0.507 103 G C -1.050 173.959 174.900 0.182 0.000 1.440 103 G CA -1.307 43.910 45.100 0.195 0.000 1.016 103 G HN 0.215 nan 8.290 nan 0.000 0.615 104 H N 4.367 123.494 119.070 0.094 0.000 3.219 104 H HA 0.088 4.650 4.556 0.009 0.000 0.283 104 H C -0.881 174.497 175.328 0.082 0.000 0.894 104 H CA 0.578 56.676 56.048 0.085 0.000 1.406 104 H CB 0.915 30.734 29.762 0.096 0.000 1.349 104 H HN 0.247 nan 8.280 nan 0.000 0.550 105 P HA -0.250 nan 4.420 nan 0.000 0.214 105 P C 1.323 178.538 177.300 -0.142 0.000 1.163 105 P CA 2.424 65.433 63.100 -0.152 0.000 0.889 105 P CB -0.183 31.425 31.700 -0.152 0.000 0.790 106 A N -0.543 122.104 122.820 -0.288 0.000 1.940 106 A HA -0.246 4.080 4.320 0.010 0.000 0.221 106 A C 2.183 179.828 177.584 0.102 0.000 1.190 106 A CA 2.223 54.254 52.037 -0.009 0.000 0.647 106 A CB -1.727 17.308 19.000 0.057 0.000 0.821 106 A HN 0.217 nan 8.150 nan 0.000 0.457 107 L N 0.307 121.584 121.223 0.090 0.000 2.095 107 L HA -0.043 4.303 4.340 0.010 0.000 0.204 107 L C 2.448 179.298 176.870 -0.033 0.000 1.080 107 L CA 2.342 57.243 54.840 0.101 0.000 0.759 107 L CB -0.589 41.609 42.059 0.232 0.000 0.914 107 L HN 0.405 nan 8.230 nan 0.000 0.439 108 V N -3.079 116.834 119.914 -0.002 0.000 2.970 108 V HA -0.111 4.015 4.120 0.010 0.000 0.260 108 V C 2.501 178.558 176.094 -0.061 0.000 1.100 108 V CA 1.509 63.783 62.300 -0.042 0.000 1.122 108 V CB -1.039 30.792 31.823 0.013 0.000 0.721 108 V HN 0.399 nan 8.190 nan 0.000 0.483 109 K N 1.159 121.554 120.400 -0.008 0.000 2.025 109 K HA 0.079 4.405 4.320 0.010 0.000 0.207 109 K C 2.292 178.872 176.600 -0.034 0.000 1.049 109 K CA 1.695 58.023 56.287 0.068 0.000 0.933 109 K CB -0.636 31.998 32.500 0.222 0.000 0.714 109 K HN 0.538 nan 8.250 nan 0.000 0.438 110 A N 0.786 123.443 122.820 -0.273 0.000 1.855 110 A HA -0.121 4.205 4.320 0.010 0.000 0.215 110 A C 2.114 179.281 177.584 -0.695 0.000 1.191 110 A CA 1.405 52.920 52.037 -0.868 0.000 0.613 110 A CB -0.848 17.497 19.000 -1.093 0.000 0.829 110 A HN 0.280 nan 8.150 nan 0.000 0.442 111 L N 0.057 120.899 121.223 -0.635 0.000 2.034 111 L HA -0.281 4.065 4.340 0.010 0.000 0.217 111 L C 3.010 179.765 176.870 -0.193 0.000 1.077 111 L CA 1.935 56.469 54.840 -0.509 0.000 0.769 111 L CB -0.502 41.260 42.059 -0.495 0.000 0.890 111 L HN 0.602 nan 8.230 nan 0.000 0.435 112 S N -1.155 114.455 115.700 -0.151 0.000 2.368 112 S HA -0.237 4.239 4.470 0.010 0.000 0.224 112 S C 2.213 176.793 174.600 -0.033 0.000 1.029 112 S CA 1.241 59.408 58.200 -0.055 0.000 0.988 112 S CB -0.594 62.588 63.200 -0.031 0.000 0.838 112 S HN 0.593 nan 8.310 nan 0.000 0.462 113 C N 0.801 120.064 119.300 -0.061 0.000 2.450 113 C HA 0.160 4.626 4.460 0.010 0.000 0.279 113 C C 2.461 177.422 174.990 -0.049 0.000 1.335 113 C CA 0.771 59.788 59.018 -0.001 0.000 1.749 113 C CB -1.664 26.151 27.740 0.126 0.000 1.963 113 C HN 0.665 nan 8.230 nan 0.000 0.501 114 L N -0.002 121.108 121.223 -0.190 0.000 2.056 114 L HA 0.018 4.364 4.340 0.010 0.000 0.207 114 L C 2.074 178.833 176.870 -0.186 0.000 1.078 114 L CA 2.146 56.852 54.840 -0.225 0.000 0.749 114 L CB -1.104 40.668 42.059 -0.479 0.000 0.901 114 L HN 0.437 nan 8.230 nan 0.000 0.433 115 Y N -0.707 119.576 120.300 -0.028 0.000 2.475 115 Y HA 0.146 4.700 4.550 0.007 0.000 0.289 115 Y C 2.378 178.359 175.900 0.134 0.000 1.121 115 Y CA 0.831 58.986 58.100 0.091 0.000 1.257 115 Y CB -0.726 37.752 38.460 0.031 0.000 1.026 115 Y HN 0.215 nan 8.280 nan 0.000 0.555 116 G N -0.017 108.866 108.800 0.138 0.000 2.404 116 G HA2 -0.239 3.727 3.960 0.010 0.000 0.215 116 G HA3 -0.239 3.727 3.960 0.010 0.000 0.215 116 G C 1.664 176.634 174.900 0.117 0.000 1.174 116 G CA 0.725 45.883 45.100 0.097 0.000 0.780 116 G HN 0.257 nan 8.290 nan 0.000 0.537 117 K N -0.226 120.231 120.400 0.094 0.000 2.074 117 K HA -0.070 4.256 4.320 0.010 0.000 0.209 117 K C 2.363 179.033 176.600 0.116 0.000 1.048 117 K CA 1.271 57.614 56.287 0.093 0.000 0.926 117 K CB -0.217 32.335 32.500 0.085 0.000 0.713 117 K HN 0.384 nan 8.250 nan 0.000 0.444 118 I N -1.204 119.459 120.570 0.154 0.000 2.333 118 I HA -0.202 3.973 4.170 0.010 0.000 0.246 118 I C 1.525 177.753 176.117 0.186 0.000 1.106 118 I CA 1.016 62.411 61.300 0.159 0.000 1.411 118 I CB -0.062 38.025 38.000 0.144 0.000 1.082 118 I HN 0.130 nan 8.210 nan 0.000 0.420 119 Y N 0.612 120.970 120.300 0.096 0.000 2.583 119 Y HA -0.017 4.539 4.550 0.011 0.000 0.293 119 Y C 0.642 176.550 175.900 0.014 0.000 1.157 119 Y CA -0.079 58.066 58.100 0.075 0.000 1.315 119 Y CB 0.303 38.809 38.460 0.077 0.000 1.021 119 Y HN 0.129 nan 8.280 nan 0.000 0.536 120 Q N 0.649 120.538 119.800 0.149 0.000 2.478 120 Q HA -0.227 4.118 4.340 0.010 0.000 0.286 120 Q C -0.400 175.618 176.000 0.030 0.000 1.299 120 Q CA 1.117 56.962 55.803 0.070 0.000 0.826 120 Q CB -1.617 27.145 28.738 0.041 0.000 1.199 120 Q HN 0.758 nan 8.270 nan 0.000 0.451 121 R N -2.027 118.487 120.500 0.023 0.000 2.716 121 R HA 0.425 4.771 4.340 0.010 0.000 0.271 121 R C -0.962 175.288 176.300 -0.083 0.000 1.028 121 R CA -0.960 55.096 56.100 -0.074 0.000 0.883 121 R CB 0.849 31.025 30.300 -0.206 0.000 1.250 121 R HN -0.078 nan 8.270 nan 0.000 0.465 122 Q N 2.209 121.946 119.800 -0.105 0.000 2.300 122 Q HA 0.245 4.591 4.340 0.010 0.000 0.262 122 Q C -0.231 175.699 176.000 -0.117 0.000 1.109 122 Q CA 0.364 56.119 55.803 -0.080 0.000 0.905 122 Q CB 0.544 29.243 28.738 -0.064 0.000 1.280 122 Q HN 0.401 nan 8.270 nan 0.000 0.426 123 I N 2.286 122.805 120.570 -0.084 0.000 2.336 123 I HA 0.092 4.268 4.170 0.010 0.000 0.292 123 I C 0.296 176.399 176.117 -0.023 0.000 0.991 123 I CA -0.762 60.493 61.300 -0.075 0.000 1.227 123 I CB 1.290 39.236 38.000 -0.090 0.000 1.366 123 I HN 0.367 nan 8.210 nan 0.000 0.466 124 D N 9.707 130.108 120.400 0.001 0.000 2.316 124 D HA 0.158 4.804 4.640 0.010 0.000 0.245 124 D C -1.606 174.702 176.300 0.014 0.000 1.171 124 D CA -2.339 51.668 54.000 0.012 0.000 0.856 124 D CB 1.625 42.439 40.800 0.023 0.000 1.090 124 D HN 0.239 nan 8.370 nan 0.000 0.476 125 P HA -0.065 nan 4.420 nan 0.000 0.226 125 P C 0.436 177.752 177.300 0.027 0.000 1.153 125 P CA 0.650 63.756 63.100 0.010 0.000 0.777 125 P CB 0.544 32.252 31.700 0.014 0.000 0.794 126 N N -0.166 118.557 118.700 0.037 0.000 2.388 126 N HA 0.012 4.757 4.740 0.010 0.000 0.176 126 N C 1.395 176.938 175.510 0.055 0.000 1.062 126 N CA 0.599 53.687 53.050 0.063 0.000 0.895 126 N CB 0.268 38.795 38.487 0.067 0.000 1.018 126 N HN 0.336 nan 8.380 nan 0.000 0.456 127 E N 0.336 120.553 120.200 0.029 0.000 2.490 127 E HA 0.112 4.468 4.350 0.010 0.000 0.209 127 E C 0.283 176.869 176.600 -0.023 0.000 0.971 127 E CA 0.166 56.570 56.400 0.006 0.000 0.988 127 E CB 0.580 30.291 29.700 0.018 0.000 1.029 127 E HN 0.334 nan 8.360 nan 0.000 0.496 128 E N 0.367 120.564 120.200 -0.005 0.000 2.562 128 E HA 0.239 4.594 4.350 0.010 0.000 0.214 128 E C 0.147 176.719 176.600 -0.047 0.000 0.979 128 E CA 0.044 56.438 56.400 -0.010 0.000 1.002 128 E CB 1.267 31.027 29.700 0.100 0.000 1.048 128 E HN 0.077 nan 8.360 nan 0.000 0.488 129 I N 1.298 121.847 120.570 -0.035 0.000 2.740 129 I HA 0.443 4.619 4.170 0.010 0.000 0.303 129 I C -1.131 174.978 176.117 -0.012 0.000 1.044 129 I CA -1.425 59.862 61.300 -0.021 0.000 1.064 129 I CB 2.105 40.099 38.000 -0.010 0.000 1.249 129 I HN -0.107 nan 8.210 nan 0.000 0.433 130 L N 5.039 126.277 121.223 0.024 0.000 2.493 130 L HA 0.577 4.923 4.340 0.010 0.000 0.265 130 L C -1.452 175.508 176.870 0.150 0.000 0.954 130 L CA -0.373 54.488 54.840 0.035 0.000 0.844 130 L CB 1.975 43.981 42.059 -0.088 0.000 1.302 130 L HN 0.308 nan 8.230 nan 0.000 0.405 131 V N 4.515 124.549 119.914 0.200 0.000 2.439 131 V HA 0.958 5.083 4.120 0.010 0.000 0.282 131 V C 0.429 176.663 176.094 0.234 0.000 1.039 131 V CA 0.358 62.824 62.300 0.277 0.000 0.913 131 V CB 0.890 32.884 31.823 0.284 0.000 0.983 131 V HN 1.081 nan 8.190 nan 0.000 0.460 132 A N 3.836 126.794 122.820 0.230 0.000 2.564 132 A HA 0.798 5.124 4.320 0.010 0.000 0.288 132 A C -0.828 176.872 177.584 0.194 0.000 1.164 132 A CA -0.614 51.553 52.037 0.217 0.000 0.712 132 A CB 1.749 20.867 19.000 0.198 0.000 1.303 132 A HN 0.551 nan 8.150 nan 0.000 0.418 133 V N 2.279 122.305 119.914 0.187 0.000 2.341 133 V HA 0.469 4.595 4.120 0.010 0.000 0.248 133 V C 1.174 177.335 176.094 0.112 0.000 1.107 133 V CA 1.131 63.493 62.300 0.103 0.000 1.069 133 V CB -1.064 30.738 31.823 -0.034 0.000 1.177 133 V HN 2.084 nan 8.190 nan 0.000 0.492 134 G N 4.504 113.364 108.800 0.101 0.000 2.915 134 G HA2 0.027 3.992 3.960 0.010 0.000 0.337 134 G HA3 0.027 3.992 3.960 0.010 0.000 0.337 134 G C 0.896 175.806 174.900 0.017 0.000 1.477 134 G CA -0.103 45.035 45.100 0.063 0.000 0.916 134 G HN 1.267 nan 8.290 nan 0.000 0.550 135 A N -0.564 122.202 122.820 -0.089 0.000 1.948 135 A HA -0.086 4.240 4.320 0.010 0.000 0.220 135 A C 2.112 179.717 177.584 0.036 0.000 1.177 135 A CA 2.729 54.693 52.037 -0.123 0.000 0.636 135 A CB -0.609 18.258 19.000 -0.222 0.000 0.815 135 A HN 1.456 nan 8.150 nan 0.000 0.449 136 Y N 0.417 120.724 120.300 0.013 0.000 2.114 136 Y HA -0.174 4.382 4.550 0.010 0.000 0.282 136 Y C 2.591 178.579 175.900 0.147 0.000 1.165 136 Y CA 1.770 59.935 58.100 0.109 0.000 1.148 136 Y CB -0.642 37.883 38.460 0.109 0.000 0.972 136 Y HN 0.283 nan 8.280 nan 0.000 0.504 137 G N -1.913 107.080 108.800 0.321 0.000 2.421 137 G HA2 -0.189 3.777 3.960 0.010 0.000 0.217 137 G HA3 -0.189 3.777 3.960 0.010 0.000 0.217 137 G C 1.806 176.882 174.900 0.294 0.000 1.143 137 G CA 0.909 46.224 45.100 0.359 0.000 0.784 137 G HN 0.421 nan 8.290 nan 0.000 0.541 138 S N 0.712 116.501 115.700 0.148 0.000 2.359 138 S HA -0.078 4.398 4.470 0.010 0.000 0.224 138 S C 2.269 176.880 174.600 0.018 0.000 1.035 138 S CA 0.981 59.212 58.200 0.052 0.000 1.018 138 S CB -0.292 62.884 63.200 -0.040 0.000 0.876 138 S HN 0.306 nan 8.310 nan 0.000 0.448 139 L N -0.031 121.202 121.223 0.017 0.000 2.056 139 L HA -0.078 4.268 4.340 0.010 0.000 0.207 139 L C 2.273 179.151 176.870 0.013 0.000 1.078 139 L CA 1.286 56.106 54.840 -0.034 0.000 0.749 139 L CB -0.502 41.534 42.059 -0.038 0.000 0.901 139 L HN 0.257 nan 8.230 nan 0.000 0.433 140 F N 1.207 121.138 119.950 -0.032 0.000 2.126 140 F HA -0.236 4.297 4.527 0.010 0.000 0.299 140 F C 2.375 178.166 175.800 -0.015 0.000 1.096 140 F CA 1.569 59.570 58.000 0.002 0.000 1.255 140 F CB -0.361 38.699 39.000 0.099 0.000 0.997 140 F HN 0.106 nan 8.300 nan 0.000 0.479 141 N N 0.242 118.917 118.700 -0.042 0.000 2.104 141 N HA -0.167 4.578 4.740 0.010 0.000 0.190 141 N C 2.063 177.432 175.510 -0.235 0.000 1.024 141 N CA 1.686 54.631 53.050 -0.175 0.000 0.853 141 N CB -0.726 37.743 38.487 -0.030 0.000 1.008 141 N HN 0.275 nan 8.380 nan 0.000 0.424 142 S N 0.770 116.363 115.700 -0.178 0.000 2.382 142 S HA 0.036 4.511 4.470 0.010 0.000 0.228 142 S C 2.089 176.564 174.600 -0.208 0.000 1.027 142 S CA 0.613 58.705 58.200 -0.180 0.000 0.991 142 S CB -0.028 63.072 63.200 -0.167 0.000 0.823 142 S HN 0.270 nan 8.310 nan 0.000 0.469 143 I N 1.245 121.670 120.570 -0.242 0.000 2.235 143 I HA -0.120 4.056 4.170 0.010 0.000 0.241 143 I C 2.642 178.585 176.117 -0.290 0.000 1.085 143 I CA 0.856 62.010 61.300 -0.242 0.000 1.378 143 I CB -0.358 37.524 38.000 -0.197 0.000 1.076 143 I HN 0.202 nan 8.210 nan 0.000 0.415 144 Q N 0.560 120.087 119.800 -0.456 0.000 2.181 144 Q HA -0.165 4.180 4.340 0.010 0.000 0.205 144 Q C 2.091 177.914 176.000 -0.295 0.000 0.980 144 Q CA 1.820 57.355 55.803 -0.447 0.000 0.862 144 Q CB -0.480 27.796 28.738 -0.769 0.000 0.905 144 Q HN 0.612 nan 8.270 nan 0.000 0.429 145 G N -1.072 107.570 108.800 -0.264 0.000 2.939 145 G HA2 0.177 4.143 3.960 0.010 0.000 0.210 145 G HA3 0.177 4.143 3.960 0.010 0.000 0.210 145 G C 1.185 175.989 174.900 -0.161 0.000 1.160 145 G CA -0.085 44.907 45.100 -0.181 0.000 0.770 145 G HN 0.220 nan 8.290 nan 0.000 0.543 146 L N -0.295 120.829 121.223 -0.165 0.000 3.128 146 L HA 0.310 4.655 4.340 0.010 0.000 0.277 146 L C -0.294 176.492 176.870 -0.140 0.000 1.171 146 L CA 0.103 54.859 54.840 -0.140 0.000 1.008 146 L CB 1.410 43.400 42.059 -0.115 0.000 1.442 146 L HN -0.134 nan 8.230 nan 0.000 0.584 147 V N 0.746 120.569 119.914 -0.152 0.000 2.417 147 V HA 0.352 4.478 4.120 0.010 0.000 0.291 147 V C -0.601 175.418 176.094 -0.125 0.000 1.024 147 V CA -0.689 61.529 62.300 -0.138 0.000 0.861 147 V CB 2.046 33.781 31.823 -0.148 0.000 0.985 147 V HN 0.028 nan 8.190 nan 0.000 0.436 148 D N 5.037 125.373 120.400 -0.107 0.000 2.332 148 D HA 0.391 5.037 4.640 0.010 0.000 0.252 148 D C -2.559 173.693 176.300 -0.080 0.000 1.050 148 D CA -1.453 52.493 54.000 -0.091 0.000 0.970 148 D CB 1.969 42.720 40.800 -0.082 0.000 1.141 148 D HN 0.257 nan 8.370 nan 0.000 0.485 149 P HA 0.084 nan 4.420 nan 0.000 0.264 149 P C 0.728 177.994 177.300 -0.056 0.000 1.193 149 P CA 0.737 63.804 63.100 -0.055 0.000 0.763 149 P CB 0.519 32.193 31.700 -0.043 0.000 0.810 150 G N 2.081 110.847 108.800 -0.058 0.000 2.253 150 G HA2 -0.208 3.757 3.960 0.010 0.000 0.251 150 G HA3 -0.208 3.757 3.960 0.010 0.000 0.251 150 G C 0.066 174.924 174.900 -0.070 0.000 0.998 150 G CA -0.224 44.842 45.100 -0.057 0.000 0.621 150 G HN 0.502 nan 8.290 nan 0.000 0.524 151 D N 1.487 121.838 120.400 -0.082 0.000 2.423 151 D HA 0.388 5.034 4.640 0.010 0.000 0.238 151 D C 0.673 176.899 176.300 -0.123 0.000 1.142 151 D CA 0.474 54.415 54.000 -0.098 0.000 0.884 151 D CB 0.586 41.322 40.800 -0.106 0.000 1.199 151 D HN 0.551 nan 8.370 nan 0.000 0.438 152 E N 0.137 120.251 120.200 -0.144 0.000 2.197 152 E HA 0.414 4.770 4.350 0.010 0.000 0.281 152 E C -0.827 175.630 176.600 -0.238 0.000 0.995 152 E CA -0.707 55.578 56.400 -0.191 0.000 0.808 152 E CB 1.648 31.232 29.700 -0.194 0.000 1.093 152 E HN 0.061 nan 8.360 nan 0.000 0.394 153 V N 4.860 124.608 119.914 -0.278 0.000 2.487 153 V HA 0.352 4.477 4.120 0.010 0.000 0.298 153 V C -0.093 175.776 176.094 -0.376 0.000 1.028 153 V CA -0.706 61.409 62.300 -0.309 0.000 0.860 153 V CB 1.439 33.095 31.823 -0.277 0.000 0.991 153 V HN 0.605 nan 8.190 nan 0.000 0.427 154 I N 5.557 125.892 120.570 -0.391 0.000 2.395 154 I HA 0.460 4.635 4.170 0.010 0.000 0.289 154 I C -0.453 175.489 176.117 -0.291 0.000 1.023 154 I CA -0.043 61.027 61.300 -0.382 0.000 1.350 154 I CB 1.088 38.807 38.000 -0.468 0.000 1.409 154 I HN 0.434 nan 8.210 nan 0.000 0.507 155 I N 6.293 126.727 120.570 -0.227 0.000 2.533 155 I HA 0.343 4.519 4.170 0.010 0.000 0.290 155 I C -0.543 175.659 176.117 0.143 0.000 1.056 155 I CA -0.555 60.693 61.300 -0.086 0.000 1.057 155 I CB 2.172 40.059 38.000 -0.190 0.000 1.240 155 I HN 0.457 nan 8.210 nan 0.000 0.423 156 M N 6.333 126.071 119.600 0.230 0.000 2.108 156 M HA 0.338 4.824 4.480 0.010 0.000 0.354 156 M C -0.403 176.185 176.300 0.480 0.000 1.229 156 M CA -0.549 54.950 55.300 0.331 0.000 1.081 156 M CB 1.520 34.309 32.600 0.315 0.000 1.606 156 M HN 0.412 nan 8.290 nan 0.000 0.467 157 V N 5.850 126.014 119.914 0.417 0.000 2.617 157 V HA 0.675 4.800 4.120 0.010 0.000 0.298 157 V C -2.424 173.665 176.094 -0.008 0.000 1.048 157 V CA -2.027 60.459 62.300 0.310 0.000 0.964 157 V CB 1.442 33.422 31.823 0.263 0.000 1.004 157 V HN 0.630 nan 8.190 nan 0.000 0.466 158 P HA 0.318 nan 4.420 nan 0.000 0.272 158 P C -1.171 176.181 177.300 0.086 0.000 1.240 158 P CA 0.201 63.123 63.100 -0.297 0.000 0.791 158 P CB 0.280 31.706 31.700 -0.458 0.000 0.978 159 F N -1.962 118.011 119.950 0.038 0.000 2.613 159 F HA 0.514 5.046 4.527 0.009 0.000 0.310 159 F C -0.702 175.037 175.800 -0.102 0.000 1.085 159 F CA -1.860 56.120 58.000 -0.032 0.000 0.945 159 F CB 0.427 39.514 39.000 0.144 0.000 1.298 159 F HN 0.163 nan 8.300 nan 0.000 0.455 160 Y N 3.444 123.511 120.300 -0.387 0.000 2.712 160 Y HA 0.074 4.630 4.550 0.010 0.000 0.333 160 Y C 1.504 177.267 175.900 -0.228 0.000 1.225 160 Y CA 0.033 57.906 58.100 -0.378 0.000 1.499 160 Y CB 0.625 38.669 38.460 -0.692 0.000 1.288 160 Y HN 0.775 nan 8.280 nan 0.000 0.575 161 D N 2.800 122.931 120.400 -0.448 0.000 2.333 161 D HA -0.144 4.501 4.640 0.010 0.000 0.208 161 D C 1.964 178.227 176.300 -0.063 0.000 0.984 161 D CA 0.949 54.870 54.000 -0.131 0.000 0.873 161 D CB -1.235 39.423 40.800 -0.237 0.000 0.935 161 D HN 0.602 nan 8.370 nan 0.000 0.521 162 C N -0.112 119.007 119.300 -0.301 0.000 2.437 162 C HA -0.034 4.431 4.460 0.010 0.000 0.283 162 C C 2.314 177.373 174.990 0.116 0.000 1.424 162 C CA -0.156 58.805 59.018 -0.096 0.000 1.782 162 C CB -1.648 25.874 27.740 -0.364 0.000 1.833 162 C HN 0.113 nan 8.230 nan 0.000 0.532 163 Y N 1.958 122.302 120.300 0.073 0.000 2.128 163 Y HA -0.101 4.455 4.550 0.010 0.000 0.284 163 Y C 2.691 178.536 175.900 -0.091 0.000 1.154 163 Y CA 1.684 59.768 58.100 -0.027 0.000 1.149 163 Y CB -1.325 37.089 38.460 -0.076 0.000 0.976 163 Y HN 0.541 nan 8.280 nan 0.000 0.505 164 E N -0.002 120.255 120.200 0.095 0.000 2.028 164 E HA -0.153 4.202 4.350 0.010 0.000 0.191 164 E C -0.664 175.989 176.600 0.088 0.000 0.988 164 E CA 1.231 57.666 56.400 0.059 0.000 0.799 164 E CB -0.721 29.106 29.700 0.212 0.000 0.755 164 E HN 0.256 nan 8.360 nan 0.000 0.447 165 P HA -0.148 nan 4.420 nan 0.000 0.216 165 P C 1.565 178.918 177.300 0.089 0.000 1.153 165 P CA 1.300 64.460 63.100 0.100 0.000 0.848 165 P CB -0.179 31.585 31.700 0.107 0.000 0.787 166 M N -0.907 118.751 119.600 0.096 0.000 2.106 166 M HA -0.156 4.330 4.480 0.010 0.000 0.259 166 M C 1.856 178.182 176.300 0.043 0.000 1.068 166 M CA 1.731 57.097 55.300 0.109 0.000 1.100 166 M CB -0.509 32.148 32.600 0.094 0.000 1.351 166 M HN -0.219 nan 8.290 nan 0.000 0.404 167 V N -0.862 119.048 119.914 -0.006 0.000 2.535 167 V HA -0.166 3.959 4.120 0.010 0.000 0.246 167 V C 2.175 178.240 176.094 -0.048 0.000 1.045 167 V CA 1.410 63.671 62.300 -0.066 0.000 1.058 167 V CB -0.553 31.194 31.823 -0.127 0.000 0.689 167 V HN 0.404 nan 8.190 nan 0.000 0.461 168 R N -0.583 119.909 120.500 -0.014 0.000 2.092 168 R HA -0.123 4.223 4.340 0.010 0.000 0.231 168 R C 2.304 178.612 176.300 0.014 0.000 1.119 168 R CA 1.762 57.862 56.100 0.000 0.000 0.970 168 R CB -0.281 30.038 30.300 0.032 0.000 0.864 168 R HN 0.459 nan 8.270 nan 0.000 0.440 169 M N -0.073 119.551 119.600 0.039 0.000 2.213 169 M HA -0.087 4.398 4.480 0.010 0.000 0.263 169 M C 1.698 178.014 176.300 0.027 0.000 1.062 169 M CA 1.688 57.022 55.300 0.056 0.000 1.105 169 M CB 0.087 32.756 32.600 0.114 0.000 1.385 169 M HN 0.121 nan 8.290 nan 0.000 0.417 170 A N -0.135 122.680 122.820 -0.008 0.000 2.239 170 A HA 0.286 4.611 4.320 0.010 0.000 0.209 170 A C 1.569 179.124 177.584 -0.048 0.000 1.171 170 A CA 0.696 52.705 52.037 -0.048 0.000 0.768 170 A CB -1.354 17.590 19.000 -0.092 0.000 0.790 170 A HN 0.827 nan 8.150 nan 0.000 0.478 171 G N -1.799 106.981 108.800 -0.033 0.000 2.187 171 G HA2 -0.005 3.961 3.960 0.010 0.000 0.261 171 G HA3 -0.005 3.961 3.960 0.010 0.000 0.261 171 G C 0.507 175.375 174.900 -0.053 0.000 1.000 171 G CA 0.694 45.773 45.100 -0.034 0.000 0.718 171 G HN 1.542 nan 8.290 nan 0.000 0.519 172 A N -1.203 121.574 122.820 -0.071 0.000 2.246 172 A HA 0.847 5.173 4.320 0.010 0.000 0.291 172 A C 0.612 178.135 177.584 -0.103 0.000 1.103 172 A CA 0.264 52.245 52.037 -0.094 0.000 0.844 172 A CB 1.416 20.345 19.000 -0.119 0.000 1.136 172 A HN 1.785 nan 8.150 nan 0.000 0.500 173 V N 0.749 120.586 119.914 -0.129 0.000 2.357 173 V HA 0.581 4.707 4.120 0.010 0.000 0.284 173 V C -2.650 173.299 176.094 -0.242 0.000 1.018 173 V CA -2.368 59.843 62.300 -0.148 0.000 0.841 173 V CB 1.523 33.280 31.823 -0.111 0.000 0.991 173 V HN 0.724 nan 8.190 nan 0.000 0.437 174 P HA 0.193 nan 4.420 nan 0.000 0.271 174 P C -0.638 176.221 177.300 -0.735 0.000 1.226 174 P CA 0.146 62.891 63.100 -0.590 0.000 0.765 174 P CB 1.357 32.628 31.700 -0.715 0.000 0.835 175 V N 5.474 124.988 119.914 -0.667 0.000 2.384 175 V HA 0.350 4.476 4.120 0.010 0.000 0.287 175 V C 0.007 175.797 176.094 -0.506 0.000 1.020 175 V CA -0.319 61.680 62.300 -0.502 0.000 0.850 175 V CB 0.415 32.049 31.823 -0.316 0.000 0.987 175 V HN 0.329 nan 8.190 nan 0.000 0.436 176 F N 5.033 124.960 119.950 -0.038 0.000 2.458 176 F HA 0.719 5.252 4.527 0.009 0.000 0.330 176 F C 0.027 175.853 175.800 0.043 0.000 1.082 176 F CA -0.919 57.088 58.000 0.011 0.000 0.995 176 F CB 1.722 40.769 39.000 0.078 0.000 1.170 176 F HN 0.324 nan 8.300 nan 0.000 0.478 177 I N 4.636 125.380 120.570 0.289 0.000 2.607 177 I HA 0.480 4.655 4.170 0.010 0.000 0.290 177 I C -2.806 173.475 176.117 0.274 0.000 1.129 177 I CA -2.493 58.942 61.300 0.225 0.000 1.042 177 I CB 2.698 40.783 38.000 0.143 0.000 1.242 177 I HN 0.261 nan 8.210 nan 0.000 0.421 178 P HA 0.281 nan 4.420 nan 0.000 0.284 178 P C -0.821 176.705 177.300 0.376 0.000 1.253 178 P CA -0.315 63.002 63.100 0.362 0.000 0.800 178 P CB 1.220 33.146 31.700 0.377 0.000 0.961 179 L N 3.778 125.249 121.223 0.414 0.000 2.456 179 L HA 0.196 4.541 4.340 0.010 0.000 0.272 179 L C 1.252 178.499 176.870 0.629 0.000 1.189 179 L CA 0.326 55.439 54.840 0.455 0.000 0.846 179 L CB 0.019 42.272 42.059 0.324 0.000 1.111 179 L HN 0.354 nan 8.230 nan 0.000 0.475 180 R N 1.302 122.092 120.500 0.484 0.000 2.795 180 R HA 0.477 4.823 4.340 0.010 0.000 0.275 180 R C -0.997 175.286 176.300 -0.029 0.000 0.981 180 R CA -0.788 55.468 56.100 0.259 0.000 0.917 180 R CB 1.993 32.364 30.300 0.118 0.000 1.202 180 R HN 0.508 nan 8.270 nan 0.000 0.469 181 S N 1.269 116.695 115.700 -0.456 0.000 2.562 181 S HA 0.290 4.766 4.470 0.010 0.000 0.275 181 S C -0.242 174.155 174.600 -0.339 0.000 1.281 181 S CA -0.668 57.104 58.200 -0.713 0.000 1.045 181 S CB 1.026 63.744 63.200 -0.804 0.000 0.962 181 S HN 0.313 nan 8.310 nan 0.000 0.503 182 K N 1.394 121.632 120.400 -0.270 0.000 2.139 182 K HA 0.454 4.780 4.320 0.010 0.000 0.243 182 K C -2.624 173.869 176.600 -0.179 0.000 0.983 182 K CA -2.188 53.998 56.287 -0.169 0.000 0.890 182 K CB 0.400 32.834 32.500 -0.110 0.000 1.090 182 K HN 0.297 nan 8.250 nan 0.000 0.445 183 P HA -0.077 nan 4.420 nan 0.000 0.264 183 P C -0.400 176.831 177.300 -0.115 0.000 1.183 183 P CA 0.259 63.273 63.100 -0.143 0.000 0.763 183 P CB 0.516 32.151 31.700 -0.108 0.000 0.807 184 T N 0.921 115.393 114.554 -0.137 0.000 2.828 184 T HA 0.057 4.413 4.350 0.010 0.000 0.290 184 T C 1.027 175.697 174.700 -0.050 0.000 1.019 184 T CA -0.329 61.724 62.100 -0.079 0.000 1.031 184 T CB 0.151 68.938 68.868 -0.136 0.000 1.001 184 T HN 0.480 nan 8.240 nan 0.000 0.531 185 D N 0.010 120.402 120.400 -0.013 0.000 2.371 185 D HA 0.172 4.818 4.640 0.010 0.000 0.234 185 D C 1.348 177.633 176.300 -0.025 0.000 1.049 185 D CA 0.913 54.905 54.000 -0.015 0.000 0.907 185 D CB -0.582 40.221 40.800 0.004 0.000 0.891 185 D HN 0.827 nan 8.370 nan 0.000 0.531 186 G N -0.110 108.666 108.800 -0.041 0.000 2.358 186 G HA2 -0.397 3.569 3.960 0.010 0.000 0.224 186 G HA3 -0.397 3.569 3.960 0.010 0.000 0.224 186 G C 1.084 175.963 174.900 -0.035 0.000 1.073 186 G CA 0.374 45.445 45.100 -0.048 0.000 0.635 186 G HN 0.360 nan 8.290 nan 0.000 0.509 187 M N -0.522 119.069 119.600 -0.015 0.000 2.299 187 M HA 0.418 4.904 4.480 0.010 0.000 0.264 187 M C 0.930 177.239 176.300 0.014 0.000 1.095 187 M CA 1.268 56.566 55.300 -0.003 0.000 1.165 187 M CB 0.269 32.870 32.600 0.002 0.000 1.349 187 M HN 0.080 nan 8.290 nan 0.000 0.446 188 K N -1.228 119.198 120.400 0.044 0.000 2.523 188 K HA 0.206 4.531 4.320 0.010 0.000 0.257 188 K C -2.037 174.678 176.600 0.192 0.000 0.932 188 K CA -0.415 55.929 56.287 0.095 0.000 0.812 188 K CB 1.278 33.828 32.500 0.084 0.000 1.326 188 K HN -0.016 nan 8.250 nan 0.000 0.433 189 W N 3.479 124.785 121.300 0.011 0.000 2.253 189 W HA 0.348 5.013 4.660 0.009 0.000 0.322 189 W C -0.058 176.511 176.519 0.082 0.000 1.342 189 W CA 0.014 57.384 57.345 0.042 0.000 1.218 189 W CB 0.384 29.879 29.460 0.058 0.000 1.205 189 W HN 0.560 nan 8.180 nan 0.000 0.551 190 T N 0.770 115.520 114.554 0.327 0.000 2.896 190 T HA 0.321 4.677 4.350 0.010 0.000 0.297 190 T C 0.801 175.596 174.700 0.158 0.000 1.108 190 T CA -0.432 61.765 62.100 0.163 0.000 1.004 190 T CB 1.507 70.481 68.868 0.176 0.000 1.159 190 T HN 0.197 nan 8.240 nan 0.000 0.499 191 S N 1.199 116.951 115.700 0.086 0.000 2.407 191 S HA -0.130 4.346 4.470 0.010 0.000 0.235 191 S C 1.975 176.672 174.600 0.162 0.000 1.036 191 S CA 1.868 60.117 58.200 0.082 0.000 1.013 191 S CB -0.622 62.559 63.200 -0.032 0.000 0.820 191 S HN 0.828 nan 8.310 nan 0.000 0.476 192 S N 1.503 117.282 115.700 0.132 0.000 2.607 192 S HA 0.014 4.490 4.470 0.010 0.000 0.224 192 S C 0.733 175.413 174.600 0.134 0.000 0.969 192 S CA 0.342 58.614 58.200 0.119 0.000 0.927 192 S CB -0.158 63.131 63.200 0.147 0.000 0.772 192 S HN 0.475 nan 8.310 nan 0.000 0.533 193 D N 0.296 120.813 120.400 0.194 0.000 2.352 193 D HA 0.042 4.687 4.640 0.010 0.000 0.232 193 D C -0.517 175.755 176.300 -0.046 0.000 1.055 193 D CA 0.368 54.431 54.000 0.104 0.000 0.891 193 D CB 0.097 41.015 40.800 0.198 0.000 0.897 193 D HN 0.465 nan 8.370 nan 0.000 0.529 194 W N 0.161 121.477 121.300 0.027 0.000 2.632 194 W HA 0.413 5.078 4.660 0.007 0.000 0.328 194 W C 0.648 177.123 176.519 -0.073 0.000 1.044 194 W CA -0.414 56.934 57.345 0.004 0.000 1.225 194 W CB 1.894 31.333 29.460 -0.034 0.000 1.396 194 W HN -0.420 nan 8.180 nan 0.000 0.499 195 T N 1.854 116.506 114.554 0.164 0.000 2.645 195 T HA 0.654 5.010 4.350 0.010 0.000 0.300 195 T C -1.671 173.082 174.700 0.090 0.000 1.210 195 T CA -0.632 61.461 62.100 -0.011 0.000 1.034 195 T CB 0.390 69.174 68.868 -0.140 0.000 1.537 195 T HN 0.194 nan 8.240 nan 0.000 0.492 196 F N 0.419 120.404 119.950 0.058 0.000 2.598 196 F HA 0.792 5.322 4.527 0.005 0.000 0.327 196 F C -0.445 175.403 175.800 0.080 0.000 1.057 196 F CA -1.212 56.848 58.000 0.100 0.000 0.957 196 F CB 0.785 39.868 39.000 0.139 0.000 1.278 196 F HN 0.337 nan 8.300 nan 0.000 0.484 197 D N 2.294 122.875 120.400 0.302 0.000 2.347 197 D HA 0.343 4.988 4.640 0.010 0.000 0.235 197 D C -1.968 174.510 176.300 0.295 0.000 1.149 197 D CA -2.619 51.495 54.000 0.189 0.000 0.850 197 D CB 1.617 42.496 40.800 0.133 0.000 1.061 197 D HN 0.185 nan 8.370 nan 0.000 0.487 198 P HA -0.124 nan 4.420 nan 0.000 0.216 198 P C 1.082 178.500 177.300 0.196 0.000 1.153 198 P CA 1.303 64.566 63.100 0.272 0.000 0.858 198 P CB 0.251 32.034 31.700 0.137 0.000 0.789 199 R N -0.385 120.195 120.500 0.133 0.000 2.115 199 R HA -0.106 4.240 4.340 0.010 0.000 0.230 199 R C 2.342 178.714 176.300 0.120 0.000 1.111 199 R CA 1.062 57.225 56.100 0.106 0.000 0.976 199 R CB -0.692 29.653 30.300 0.075 0.000 0.870 199 R HN 0.328 nan 8.270 nan 0.000 0.445 200 E N 1.069 121.353 120.200 0.140 0.000 2.051 200 E HA -0.203 4.153 4.350 0.010 0.000 0.192 200 E C 1.907 178.598 176.600 0.150 0.000 0.991 200 E CA 0.843 57.324 56.400 0.135 0.000 0.799 200 E CB 0.040 29.825 29.700 0.143 0.000 0.748 200 E HN 0.101 nan 8.360 nan 0.000 0.449 201 L N 1.898 123.236 121.223 0.192 0.000 1.990 201 L HA -0.252 4.094 4.340 0.010 0.000 0.213 201 L C 2.359 179.389 176.870 0.267 0.000 1.072 201 L CA 2.593 57.551 54.840 0.197 0.000 0.755 201 L CB -0.769 41.394 42.059 0.173 0.000 0.889 201 L HN 0.227 nan 8.230 nan 0.000 0.432 202 E N -0.864 119.449 120.200 0.190 0.000 2.171 202 E HA -0.254 4.101 4.350 0.010 0.000 0.197 202 E C 1.987 178.696 176.600 0.182 0.000 0.997 202 E CA 1.575 58.061 56.400 0.143 0.000 0.810 202 E CB -0.272 29.474 29.700 0.076 0.000 0.738 202 E HN 0.671 nan 8.360 nan 0.000 0.467 203 S N -0.978 114.809 115.700 0.146 0.000 2.562 203 S HA 0.073 4.549 4.470 0.010 0.000 0.221 203 S C 1.351 176.003 174.600 0.086 0.000 0.975 203 S CA -0.113 58.151 58.200 0.107 0.000 0.918 203 S CB 0.154 63.403 63.200 0.082 0.000 0.772 203 S HN 0.088 nan 8.310 nan 0.000 0.531 204 K N 0.630 121.087 120.400 0.094 0.000 2.459 204 K HA 0.291 4.616 4.320 0.010 0.000 0.193 204 K C -0.545 175.972 176.600 -0.139 0.000 1.030 204 K CA -0.026 56.242 56.287 -0.031 0.000 1.026 204 K CB -0.297 32.144 32.500 -0.099 0.000 0.809 204 K HN 0.435 nan 8.250 nan 0.000 0.504 205 F N 1.101 120.936 119.950 -0.192 0.000 2.385 205 F HA 0.170 4.706 4.527 0.015 0.000 0.336 205 F C 1.066 176.663 175.800 -0.340 0.000 1.100 205 F CA -0.175 57.597 58.000 -0.381 0.000 1.116 205 F CB 1.268 39.843 39.000 -0.708 0.000 1.166 205 F HN -0.104 nan 8.300 nan 0.000 0.511 206 S N -0.840 114.777 115.700 -0.138 0.000 2.724 206 S HA 0.255 4.731 4.470 0.010 0.000 0.278 206 S C 0.066 174.700 174.600 0.056 0.000 1.190 206 S CA -0.268 57.940 58.200 0.014 0.000 0.860 206 S CB 0.913 64.111 63.200 -0.003 0.000 1.206 206 S HN 0.524 nan 8.310 nan 0.000 0.507 207 S N -0.326 115.429 115.700 0.092 0.000 2.650 207 S HA 0.188 4.664 4.470 0.010 0.000 0.219 207 S C 0.758 175.377 174.600 0.031 0.000 0.960 207 S CA -0.157 58.102 58.200 0.098 0.000 0.925 207 S CB -0.469 62.780 63.200 0.082 0.000 0.775 207 S HN 0.558 nan 8.310 nan 0.000 0.525 208 K N 1.082 121.474 120.400 -0.014 0.000 2.354 208 K HA 0.131 4.457 4.320 0.010 0.000 0.194 208 K C -0.061 176.488 176.600 -0.085 0.000 1.038 208 K CA 0.159 56.418 56.287 -0.047 0.000 1.052 208 K CB 0.121 32.586 32.500 -0.060 0.000 0.861 208 K HN 0.326 nan 8.250 nan 0.000 0.535 209 T N 2.606 117.094 114.554 -0.111 0.000 2.829 209 T HA 0.004 4.360 4.350 0.010 0.000 0.293 209 T C 1.115 175.746 174.700 -0.115 0.000 0.970 209 T CA 0.453 62.442 62.100 -0.186 0.000 1.168 209 T CB 1.090 69.782 68.868 -0.293 0.000 0.911 209 T HN -0.001 nan 8.240 nan 0.000 0.535 210 K N 2.232 122.549 120.400 -0.137 0.000 2.202 210 K HA 0.460 4.786 4.320 0.010 0.000 0.201 210 K C 0.392 176.930 176.600 -0.104 0.000 1.051 210 K CA 0.489 56.716 56.287 -0.100 0.000 0.977 210 K CB 0.407 32.840 32.500 -0.111 0.000 0.792 210 K HN 0.757 nan 8.250 nan 0.000 0.469 211 A N -0.268 122.453 122.820 -0.165 0.000 2.601 211 A HA 0.585 4.911 4.320 0.010 0.000 0.291 211 A C -1.738 175.698 177.584 -0.247 0.000 1.075 211 A CA -0.686 51.251 52.037 -0.167 0.000 0.671 211 A CB 0.654 19.554 19.000 -0.166 0.000 1.277 211 A HN 0.173 nan 8.150 nan 0.000 0.417 212 I N 0.743 121.186 120.570 -0.211 0.000 2.545 212 I HA 0.668 4.844 4.170 0.010 0.000 0.292 212 I C -1.325 174.654 176.117 -0.229 0.000 1.040 212 I CA -1.181 59.975 61.300 -0.241 0.000 1.068 212 I CB 1.342 39.239 38.000 -0.170 0.000 1.251 212 I HN 0.581 nan 8.210 nan 0.000 0.424 213 I N 7.729 128.135 120.570 -0.275 0.000 2.336 213 I HA 0.318 4.494 4.170 0.010 0.000 0.292 213 I C -0.959 175.001 176.117 -0.262 0.000 0.991 213 I CA -0.730 60.359 61.300 -0.352 0.000 1.227 213 I CB 1.628 39.272 38.000 -0.593 0.000 1.366 213 I HN 0.388 nan 8.210 nan 0.000 0.466 214 L N 7.794 128.867 121.223 -0.250 0.000 2.356 214 L HA 0.492 4.838 4.340 0.010 0.000 0.277 214 L C -0.841 175.913 176.870 -0.194 0.000 0.996 214 L CA -0.097 54.611 54.840 -0.220 0.000 0.822 214 L CB 1.564 43.469 42.059 -0.256 0.000 1.256 214 L HN 0.646 nan 8.230 nan 0.000 0.413 215 N N 3.167 121.789 118.700 -0.130 0.000 2.531 215 N HA 0.430 5.176 4.740 0.010 0.000 0.268 215 N C -1.630 173.859 175.510 -0.036 0.000 1.023 215 N CA -0.121 52.900 53.050 -0.049 0.000 0.896 215 N CB 1.313 39.850 38.487 0.082 0.000 1.233 215 N HN 0.733 nan 8.380 nan 0.000 0.512 216 T N 3.247 117.780 114.554 -0.035 0.000 3.032 216 T HA 0.402 4.758 4.350 0.010 0.000 0.312 216 T C -2.919 171.883 174.700 0.169 0.000 1.078 216 T CA -1.202 60.940 62.100 0.070 0.000 1.028 216 T CB 1.518 70.351 68.868 -0.058 0.000 1.091 216 T HN 0.285 nan 8.240 nan 0.000 0.457 217 P HA 0.050 nan 4.420 nan 0.000 0.265 217 P C -0.548 176.875 177.300 0.207 0.000 1.187 217 P CA -0.037 63.171 63.100 0.179 0.000 0.766 217 P CB 0.198 31.948 31.700 0.084 0.000 0.820 218 H N 3.337 122.478 119.070 0.119 0.000 2.683 218 H HA 0.154 4.715 4.556 0.009 0.000 0.339 218 H C -0.228 175.089 175.328 -0.019 0.000 1.081 218 H CA 0.282 56.385 56.048 0.091 0.000 1.432 218 H CB 0.492 30.336 29.762 0.136 0.000 1.462 218 H HN 0.262 nan 8.280 nan 0.000 0.557 219 N N 5.603 124.126 118.700 -0.294 0.000 2.392 219 N HA 0.171 4.916 4.740 0.010 0.000 0.283 219 N C -2.312 172.825 175.510 -0.621 0.000 1.003 219 N CA -2.236 50.631 53.050 -0.306 0.000 0.892 219 N CB 1.857 40.283 38.487 -0.102 0.000 1.193 219 N HN 0.370 nan 8.380 nan 0.000 0.487 220 P HA 0.077 nan 4.420 nan 0.000 0.266 220 P C 0.905 178.084 177.300 -0.202 0.000 1.381 220 P CA -0.163 62.602 63.100 -0.559 0.000 0.940 220 P CB 0.614 31.764 31.700 -0.917 0.000 1.435 221 L N 0.483 121.718 121.223 0.020 0.000 2.131 221 L HA 0.251 4.597 4.340 0.010 0.000 0.206 221 L C 1.839 178.658 176.870 -0.085 0.000 1.087 221 L CA 2.144 56.877 54.840 -0.179 0.000 0.767 221 L CB -1.692 40.112 42.059 -0.425 0.000 0.917 221 L HN 0.311 nan 8.230 nan 0.000 0.441 222 G N -0.362 108.450 108.800 0.021 0.000 2.157 222 G HA2 -0.335 3.631 3.960 0.010 0.000 0.248 222 G HA3 -0.335 3.631 3.960 0.010 0.000 0.248 222 G C 0.653 175.558 174.900 0.009 0.000 0.979 222 G CA 0.477 45.595 45.100 0.029 0.000 0.650 222 G HN 0.404 nan 8.290 nan 0.000 0.529 223 K N 0.674 121.080 120.400 0.010 0.000 2.412 223 K HA 0.422 4.748 4.320 0.010 0.000 0.281 223 K C 0.209 176.862 176.600 0.089 0.000 1.027 223 K CA -0.276 56.004 56.287 -0.012 0.000 0.989 223 K CB 0.565 33.010 32.500 -0.092 0.000 0.935 223 K HN 0.047 nan 8.250 nan 0.000 0.475 224 V N 6.776 126.689 119.914 -0.002 0.000 2.304 224 V HA 0.121 4.247 4.120 0.010 0.000 0.269 224 V C -0.495 175.685 176.094 0.143 0.000 1.036 224 V CA -0.710 61.638 62.300 0.080 0.000 0.840 224 V CB -0.261 31.547 31.823 -0.026 0.000 1.036 224 V HN 0.674 nan 8.190 nan 0.000 0.466 225 Y N 3.187 123.508 120.300 0.035 0.000 2.805 225 Y HA 0.097 4.651 4.550 0.006 0.000 0.337 225 Y C 1.587 177.507 175.900 0.033 0.000 1.252 225 Y CA 0.546 58.681 58.100 0.058 0.000 1.515 225 Y CB 0.636 39.146 38.460 0.083 0.000 1.305 225 Y HN 0.732 nan 8.280 nan 0.000 0.600 226 T N 0.099 114.741 114.554 0.146 0.000 2.881 226 T HA 0.255 4.611 4.350 0.010 0.000 0.278 226 T C 1.141 175.895 174.700 0.090 0.000 0.982 226 T CA -0.883 61.273 62.100 0.092 0.000 0.989 226 T CB 1.527 70.422 68.868 0.046 0.000 1.058 226 T HN 0.772 nan 8.240 nan 0.000 0.529 227 R N 0.152 120.684 120.500 0.054 0.000 2.091 227 R HA -0.167 4.178 4.340 0.010 0.000 0.238 227 R C 2.371 178.703 176.300 0.053 0.000 1.136 227 R CA 1.909 58.034 56.100 0.042 0.000 0.959 227 R CB -0.357 29.957 30.300 0.023 0.000 0.856 227 R HN 0.736 nan 8.270 nan 0.000 0.437 228 Q N 0.045 119.870 119.800 0.042 0.000 2.079 228 Q HA -0.141 4.205 4.340 0.010 0.000 0.200 228 Q C 1.850 177.881 176.000 0.053 0.000 0.974 228 Q CA 1.826 57.647 55.803 0.030 0.000 0.840 228 Q CB 0.030 28.767 28.738 -0.001 0.000 0.898 228 Q HN 0.434 nan 8.270 nan 0.000 0.430 229 E N 0.128 120.367 120.200 0.066 0.000 2.047 229 E HA -0.127 4.229 4.350 0.010 0.000 0.191 229 E C 1.894 178.699 176.600 0.343 0.000 0.987 229 E CA 0.849 57.346 56.400 0.161 0.000 0.799 229 E CB -0.109 29.696 29.700 0.175 0.000 0.752 229 E HN 0.258 nan 8.360 nan 0.000 0.449 230 L N 0.777 122.152 121.223 0.253 0.000 2.079 230 L HA -0.255 4.091 4.340 0.010 0.000 0.210 230 L C 2.665 179.612 176.870 0.127 0.000 1.081 230 L CA 1.012 55.958 54.840 0.176 0.000 0.752 230 L CB -0.390 41.718 42.059 0.082 0.000 0.896 230 L HN 0.180 nan 8.230 nan 0.000 0.433 231 Q N 0.038 119.900 119.800 0.104 0.000 2.152 231 Q HA -0.183 4.162 4.340 0.010 0.000 0.206 231 Q C 2.028 178.080 176.000 0.086 0.000 0.985 231 Q CA 1.883 57.731 55.803 0.075 0.000 0.863 231 Q CB -0.298 28.471 28.738 0.052 0.000 0.904 231 Q HN 0.356 nan 8.270 nan 0.000 0.422 232 V N -0.258 119.744 119.914 0.147 0.000 2.346 232 V HA -0.187 3.939 4.120 0.010 0.000 0.244 232 V C 2.136 178.300 176.094 0.116 0.000 1.037 232 V CA 1.484 63.878 62.300 0.156 0.000 1.029 232 V CB -0.510 31.492 31.823 0.298 0.000 0.663 232 V HN 0.338 nan 8.190 nan 0.000 0.454 233 I N 1.147 121.812 120.570 0.158 0.000 2.113 233 I HA -0.323 3.853 4.170 0.010 0.000 0.242 233 I C 2.719 178.847 176.117 0.020 0.000 1.064 233 I CA 1.967 63.307 61.300 0.068 0.000 1.320 233 I CB -0.766 37.271 38.000 0.062 0.000 1.028 233 I HN 0.283 nan 8.210 nan 0.000 0.406 234 A N 0.374 123.212 122.820 0.030 0.000 1.908 234 A HA -0.252 4.074 4.320 0.010 0.000 0.218 234 A C 1.974 179.551 177.584 -0.013 0.000 1.181 234 A CA 2.164 54.209 52.037 0.013 0.000 0.627 234 A CB -0.687 18.327 19.000 0.023 0.000 0.818 234 A HN 0.393 nan 8.150 nan 0.000 0.445 235 D N 0.137 120.527 120.400 -0.018 0.000 2.116 235 D HA -0.164 4.482 4.640 0.010 0.000 0.193 235 D C 1.934 178.170 176.300 -0.107 0.000 0.998 235 D CA 1.407 55.381 54.000 -0.044 0.000 0.836 235 D CB -0.363 40.418 40.800 -0.032 0.000 0.951 235 D HN 0.488 nan 8.370 nan 0.000 0.449 236 L N 0.051 121.145 121.223 -0.214 0.000 2.072 236 L HA -0.129 4.217 4.340 0.010 0.000 0.205 236 L C 2.761 179.417 176.870 -0.356 0.000 1.079 236 L CA 0.627 55.174 54.840 -0.489 0.000 0.752 236 L CB -0.434 41.006 42.059 -1.031 0.000 0.906 236 L HN 0.108 nan 8.230 nan 0.000 0.436 237 C N -0.606 118.610 119.300 -0.140 0.000 2.401 237 C HA -0.160 4.306 4.460 0.010 0.000 0.276 237 C C 2.838 177.852 174.990 0.040 0.000 1.233 237 C CA 0.727 59.779 59.018 0.056 0.000 1.753 237 C CB -0.656 27.124 27.740 0.067 0.000 2.029 237 C HN 0.359 nan 8.230 nan 0.000 0.478 238 V N 1.470 121.383 119.914 -0.002 0.000 2.379 238 V HA -0.187 3.939 4.120 0.010 0.000 0.245 238 V C 2.542 178.624 176.094 -0.020 0.000 1.044 238 V CA 2.129 64.429 62.300 0.000 0.000 1.036 238 V CB -0.703 31.119 31.823 -0.003 0.000 0.664 238 V HN 0.636 nan 8.190 nan 0.000 0.453 239 K N -0.749 119.619 120.400 -0.054 0.000 2.155 239 K HA -0.179 4.146 4.320 0.010 0.000 0.203 239 K C 1.794 178.285 176.600 -0.181 0.000 1.052 239 K CA 1.485 57.702 56.287 -0.117 0.000 0.948 239 K CB -0.160 32.255 32.500 -0.141 0.000 0.728 239 K HN 0.511 nan 8.250 nan 0.000 0.448 240 H N 0.451 119.497 119.070 -0.041 0.000 2.586 240 H HA 0.012 4.573 4.556 0.008 0.000 0.273 240 H C -0.462 174.896 175.328 0.050 0.000 0.997 240 H CA 0.459 56.524 56.048 0.028 0.000 1.177 240 H CB 0.262 30.093 29.762 0.114 0.000 1.471 240 H HN 0.358 nan 8.280 nan 0.000 0.538 241 D N 2.096 122.558 120.400 0.105 0.000 2.735 241 D HA -0.155 4.491 4.640 0.010 0.000 0.235 241 D C 0.069 176.429 176.300 0.100 0.000 1.175 241 D CA 1.148 55.194 54.000 0.078 0.000 0.683 241 D CB -0.656 40.171 40.800 0.044 0.000 1.008 241 D HN 0.537 nan 8.370 nan 0.000 0.416 242 T N -2.284 112.345 114.554 0.126 0.000 2.927 242 T HA 0.723 5.079 4.350 0.010 0.000 0.286 242 T C 0.059 174.790 174.700 0.052 0.000 1.040 242 T CA -1.199 60.961 62.100 0.101 0.000 1.010 242 T CB 1.391 70.364 68.868 0.175 0.000 1.177 242 T HN 0.025 nan 8.240 nan 0.000 0.546 243 L N 0.538 121.761 121.223 0.001 0.000 2.387 243 L HA 0.652 4.998 4.340 0.010 0.000 0.266 243 L C 0.281 177.119 176.870 -0.052 0.000 1.059 243 L CA -0.938 53.878 54.840 -0.040 0.000 0.801 243 L CB 1.262 43.273 42.059 -0.080 0.000 1.223 243 L HN 1.055 nan 8.230 nan 0.000 0.456 244 C N 3.076 122.328 119.300 -0.080 0.000 2.396 244 C HA 0.673 5.139 4.460 0.010 0.000 0.321 244 C C -0.251 174.652 174.990 -0.145 0.000 1.233 244 C CA -0.748 58.209 59.018 -0.101 0.000 1.440 244 C CB -0.289 27.408 27.740 -0.072 0.000 2.110 244 C HN 0.618 nan 8.230 nan 0.000 0.473 245 I N 5.079 125.540 120.570 -0.181 0.000 2.321 245 I HA 0.342 4.518 4.170 0.010 0.000 0.291 245 I C 0.360 176.347 176.117 -0.217 0.000 0.998 245 I CA 0.503 61.679 61.300 -0.207 0.000 1.227 245 I CB 1.586 39.441 38.000 -0.243 0.000 1.368 245 I HN 0.671 nan 8.210 nan 0.000 0.466 246 S N 4.908 120.497 115.700 -0.185 0.000 2.566 246 S HA 0.236 4.711 4.470 0.010 0.000 0.324 246 S C -0.771 173.734 174.600 -0.157 0.000 1.081 246 S CA -0.695 57.404 58.200 -0.169 0.000 1.105 246 S CB 0.514 63.636 63.200 -0.130 0.000 0.981 246 S HN 0.543 nan 8.310 nan 0.000 0.464 247 D N 3.911 124.214 120.400 -0.161 0.000 2.411 247 D HA 0.216 4.862 4.640 0.010 0.000 0.225 247 D C 0.027 176.253 176.300 -0.122 0.000 1.156 247 D CA -0.180 53.731 54.000 -0.148 0.000 0.874 247 D CB 0.689 41.431 40.800 -0.097 0.000 1.034 247 D HN 0.659 nan 8.370 nan 0.000 0.502 248 E N 2.690 122.809 120.200 -0.135 0.000 2.815 248 E HA 0.046 4.402 4.350 0.010 0.000 0.211 248 E C 1.794 178.247 176.600 -0.245 0.000 1.004 248 E CA -0.097 56.242 56.400 -0.101 0.000 1.173 248 E CB 0.821 30.534 29.700 0.022 0.000 1.163 248 E HN 0.401 nan 8.360 nan 0.000 0.449 249 V N -1.668 118.029 119.914 -0.363 0.000 2.469 249 V HA -0.276 3.849 4.120 0.010 0.000 0.251 249 V C 1.352 177.125 176.094 -0.536 0.000 1.064 249 V CA 1.405 63.401 62.300 -0.506 0.000 1.066 249 V CB -0.802 30.606 31.823 -0.692 0.000 0.667 249 V HN 0.301 nan 8.190 nan 0.000 0.461 250 Y N 2.372 122.531 120.300 -0.235 0.000 2.470 250 Y HA 0.228 4.783 4.550 0.008 0.000 0.302 250 Y C 2.312 178.025 175.900 -0.312 0.000 1.194 250 Y CA 0.099 58.042 58.100 -0.262 0.000 1.271 250 Y CB -0.981 37.303 38.460 -0.294 0.000 1.092 250 Y HN 0.570 nan 8.280 nan 0.000 0.513 251 E N -1.002 118.950 120.200 -0.412 0.000 2.273 251 E HA -0.246 4.110 4.350 0.010 0.000 0.198 251 E C 0.604 176.700 176.600 -0.840 0.000 1.002 251 E CA 1.582 57.429 56.400 -0.922 0.000 0.828 251 E CB -0.486 28.378 29.700 -1.393 0.000 0.747 251 E HN 0.624 nan 8.360 nan 0.000 0.491 252 W N 0.899 122.037 121.300 -0.271 0.000 3.278 252 W HA 0.313 4.980 4.660 0.013 0.000 0.308 252 W C 0.602 177.018 176.519 -0.172 0.000 1.253 252 W CA -0.474 56.739 57.345 -0.219 0.000 1.759 252 W CB 0.452 29.778 29.460 -0.223 0.000 1.093 252 W HN -0.087 nan 8.180 nan 0.000 0.648 253 L N 2.246 123.442 121.223 -0.046 0.000 2.956 253 L HA 0.278 4.623 4.340 0.010 0.000 0.232 253 L C 0.186 176.783 176.870 -0.454 0.000 1.291 253 L CA -0.558 54.168 54.840 -0.190 0.000 1.122 253 L CB -0.671 41.302 42.059 -0.143 0.000 1.461 253 L HN -0.247 nan 8.230 nan 0.000 0.470 254 V N -3.064 116.649 119.914 -0.335 0.000 2.427 254 V HA 0.514 4.640 4.120 0.010 0.000 0.286 254 V C -0.339 175.580 176.094 -0.292 0.000 1.034 254 V CA -0.575 61.518 62.300 -0.344 0.000 0.893 254 V CB 1.126 32.910 31.823 -0.064 0.000 0.982 254 V HN 0.158 nan 8.190 nan 0.000 0.452 255 Y N 1.432 121.826 120.300 0.155 0.000 2.480 255 Y HA 0.579 5.135 4.550 0.011 0.000 0.323 255 Y C 1.470 177.487 175.900 0.195 0.000 1.267 255 Y CA -0.926 57.271 58.100 0.162 0.000 1.336 255 Y CB 0.301 38.850 38.460 0.148 0.000 1.361 255 Y HN 0.804 nan 8.280 nan 0.000 0.518 256 T N 0.535 115.275 114.554 0.311 0.000 2.849 256 T HA 0.330 4.686 4.350 0.010 0.000 0.289 256 T C 1.025 175.783 174.700 0.097 0.000 1.010 256 T CA 0.872 63.071 62.100 0.166 0.000 1.161 256 T CB -0.437 68.497 68.868 0.111 0.000 0.989 256 T HN 1.171 nan 8.240 nan 0.000 0.523 257 G N 2.117 110.912 108.800 -0.008 0.000 2.148 257 G HA2 -0.144 3.822 3.960 0.010 0.000 0.203 257 G HA3 -0.144 3.822 3.960 0.010 0.000 0.203 257 G C -0.157 174.429 174.900 -0.523 0.000 0.993 257 G CA -0.345 44.608 45.100 -0.244 0.000 0.661 257 G HN 0.993 nan 8.290 nan 0.000 0.518 258 H N -0.583 118.528 119.070 0.068 0.000 3.046 258 H HA 0.583 5.144 4.556 0.008 0.000 0.363 258 H C -0.884 174.474 175.328 0.050 0.000 1.203 258 H CA 0.062 56.144 56.048 0.057 0.000 1.169 258 H CB 1.835 31.636 29.762 0.063 0.000 1.851 258 H HN 0.182 nan 8.280 nan 0.000 0.546 259 T N 0.185 114.840 114.554 0.168 0.000 2.863 259 T HA 0.122 4.478 4.350 0.010 0.000 0.285 259 T C -0.282 174.480 174.700 0.103 0.000 1.009 259 T CA -0.787 61.380 62.100 0.112 0.000 0.989 259 T CB 1.731 70.642 68.868 0.072 0.000 1.004 259 T HN 0.529 nan 8.240 nan 0.000 0.455 260 H N 1.772 120.827 119.070 -0.024 0.000 2.955 260 H HA 0.449 5.012 4.556 0.013 0.000 0.290 260 H C -0.119 175.170 175.328 -0.065 0.000 1.047 260 H CA 0.015 56.023 56.048 -0.067 0.000 1.484 260 H CB 0.189 29.854 29.762 -0.162 0.000 1.501 260 H HN 0.449 nan 8.280 nan 0.000 0.521 261 V N 4.950 124.675 119.914 -0.315 0.000 2.513 261 V HA 0.402 4.527 4.120 0.010 0.000 0.299 261 V C -0.748 175.085 176.094 -0.434 0.000 1.035 261 V CA -0.980 61.156 62.300 -0.273 0.000 0.889 261 V CB 1.450 33.203 31.823 -0.118 0.000 0.988 261 V HN 0.811 nan 8.190 nan 0.000 0.440 262 K N 5.461 125.676 120.400 -0.309 0.000 2.262 262 K HA 0.393 4.719 4.320 0.010 0.000 0.282 262 K C 0.936 177.429 176.600 -0.179 0.000 1.066 262 K CA -0.224 55.902 56.287 -0.269 0.000 0.901 262 K CB 1.601 33.935 32.500 -0.276 0.000 1.089 262 K HN 0.822 nan 8.250 nan 0.000 0.476 263 I N 2.807 123.292 120.570 -0.141 0.000 2.248 263 I HA -0.356 3.820 4.170 0.010 0.000 0.248 263 I C 1.923 178.021 176.117 -0.031 0.000 1.107 263 I CA 1.492 62.748 61.300 -0.073 0.000 1.373 263 I CB 0.053 38.012 38.000 -0.068 0.000 1.055 263 I HN 0.813 nan 8.210 nan 0.000 0.418 264 A N -0.194 122.613 122.820 -0.020 0.000 2.139 264 A HA -0.247 4.079 4.320 0.010 0.000 0.221 264 A C 2.096 179.775 177.584 0.159 0.000 1.159 264 A CA 2.173 54.270 52.037 0.100 0.000 0.662 264 A CB -1.035 18.108 19.000 0.239 0.000 0.796 264 A HN 0.623 nan 8.150 nan 0.000 0.463 265 T N -3.398 111.158 114.554 0.003 0.000 3.086 265 T HA 0.425 4.781 4.350 0.010 0.000 0.250 265 T C 0.296 175.016 174.700 0.034 0.000 1.074 265 T CA -0.360 61.750 62.100 0.016 0.000 0.988 265 T CB -0.379 68.429 68.868 -0.100 0.000 0.988 265 T HN 0.008 nan 8.240 nan 0.000 0.530 266 L N 2.533 123.777 121.223 0.035 0.000 2.436 266 L HA 0.422 4.767 4.340 0.010 0.000 0.265 266 L C -2.174 174.732 176.870 0.059 0.000 1.168 266 L CA -2.213 52.648 54.840 0.035 0.000 0.815 266 L CB 0.057 42.130 42.059 0.024 0.000 1.109 266 L HN -0.009 nan 8.230 nan 0.000 0.462 267 P HA 0.145 nan 4.420 nan 0.000 0.261 267 P C 0.721 178.058 177.300 0.061 0.000 1.183 267 P CA 0.891 64.022 63.100 0.052 0.000 0.761 267 P CB 0.406 32.126 31.700 0.034 0.000 0.785 268 G N 2.945 111.796 108.800 0.084 0.000 2.199 268 G HA2 -0.300 3.666 3.960 0.010 0.000 0.254 268 G HA3 -0.300 3.666 3.960 0.010 0.000 0.254 268 G C 0.841 175.800 174.900 0.099 0.000 0.982 268 G CA 0.173 45.324 45.100 0.085 0.000 0.632 268 G HN 0.403 nan 8.290 nan 0.000 0.529 269 M N -0.809 118.861 119.600 0.115 0.000 2.545 269 M HA 0.243 4.728 4.480 0.010 0.000 0.264 269 M C 2.067 178.437 176.300 0.116 0.000 1.155 269 M CA 0.380 55.734 55.300 0.090 0.000 1.162 269 M CB -1.239 31.397 32.600 0.060 0.000 1.330 269 M HN 0.514 nan 8.290 nan 0.000 0.479 270 W N 3.491 124.826 121.300 0.058 0.000 2.275 270 W HA -0.289 4.372 4.660 0.002 0.000 0.321 270 W C 1.379 177.929 176.519 0.051 0.000 1.269 270 W CA 2.503 59.892 57.345 0.074 0.000 1.274 270 W CB -0.110 29.401 29.460 0.085 0.000 1.141 270 W HN 0.347 nan 8.180 nan 0.000 0.493 271 E N 0.463 120.693 120.200 0.051 0.000 2.435 271 E HA -0.133 4.222 4.350 0.010 0.000 0.195 271 E C 1.827 178.418 176.600 -0.015 0.000 1.029 271 E CA 0.972 57.403 56.400 0.051 0.000 0.865 271 E CB -0.599 29.229 29.700 0.213 0.000 0.833 271 E HN 0.571 nan 8.360 nan 0.000 0.510 272 R N 0.549 121.013 120.500 -0.060 0.000 2.476 272 R HA 0.238 4.584 4.340 0.010 0.000 0.276 272 R C -0.194 176.026 176.300 -0.132 0.000 0.941 272 R CA -0.104 55.960 56.100 -0.060 0.000 1.088 272 R CB 0.231 30.532 30.300 0.003 0.000 1.216 272 R HN -0.171 nan 8.270 nan 0.000 0.533 273 T N 2.133 116.558 114.554 -0.214 0.000 2.823 273 T HA 0.466 4.822 4.350 0.010 0.000 0.279 273 T C -0.406 174.118 174.700 -0.292 0.000 0.998 273 T CA -0.539 61.436 62.100 -0.209 0.000 0.994 273 T CB 2.078 70.864 68.868 -0.137 0.000 0.960 273 T HN -0.011 nan 8.240 nan 0.000 0.448 274 I N 3.152 123.580 120.570 -0.236 0.000 2.377 274 I HA 0.386 4.562 4.170 0.010 0.000 0.293 274 I C 0.272 176.283 176.117 -0.177 0.000 0.987 274 I CA -0.440 60.720 61.300 -0.233 0.000 1.185 274 I CB 1.398 39.271 38.000 -0.212 0.000 1.341 274 I HN 0.622 nan 8.210 nan 0.000 0.455 275 T N 7.280 121.746 114.554 -0.146 0.000 2.841 275 T HA 0.646 5.002 4.350 0.010 0.000 0.285 275 T C -0.070 174.559 174.700 -0.119 0.000 0.991 275 T CA -0.345 61.697 62.100 -0.096 0.000 0.966 275 T CB 1.715 70.589 68.868 0.009 0.000 0.962 275 T HN 0.251 nan 8.240 nan 0.000 0.438 276 I N 2.096 122.572 120.570 -0.157 0.000 2.474 276 I HA 0.698 4.874 4.170 0.010 0.000 0.294 276 I C 0.650 176.574 176.117 -0.322 0.000 1.005 276 I CA -0.599 60.559 61.300 -0.236 0.000 1.113 276 I CB 2.030 39.897 38.000 -0.221 0.000 1.289 276 I HN 0.747 nan 8.210 nan 0.000 0.436 277 G N 2.575 110.995 108.800 -0.634 0.000 2.714 277 G HA2 0.649 4.615 3.960 0.010 0.000 0.292 277 G HA3 0.649 4.615 3.960 0.010 0.000 0.292 277 G C -1.632 172.538 174.900 -1.218 0.000 1.308 277 G CA -0.458 44.190 45.100 -0.753 0.000 0.964 277 G HN 0.453 nan 8.290 nan 0.000 0.484 278 S N -1.685 113.492 115.700 -0.872 0.000 2.547 278 S HA 0.570 5.045 4.470 0.010 0.000 0.281 278 S C 0.911 175.430 174.600 -0.135 0.000 1.118 278 S CA 0.320 58.153 58.200 -0.612 0.000 0.947 278 S CB 1.583 64.576 63.200 -0.346 0.000 1.053 278 S HN 1.274 nan 8.310 nan 0.000 0.482 279 A N 3.902 126.769 122.820 0.080 0.000 1.930 279 A HA 0.369 4.695 4.320 0.010 0.000 0.215 279 A C 1.370 179.064 177.584 0.184 0.000 1.176 279 A CA 1.113 53.403 52.037 0.420 0.000 0.632 279 A CB -1.282 18.021 19.000 0.506 0.000 0.819 279 A HN 1.015 nan 8.150 nan 0.000 0.445 283 F N 2.296 122.301 119.950 0.091 0.000 2.683 283 F HA 0.491 5.024 4.527 0.010 0.000 0.306 283 F C 0.906 176.619 175.800 -0.145 0.000 1.102 283 F CA -0.261 57.686 58.000 -0.089 0.000 1.244 283 F CB 0.483 39.228 39.000 -0.425 0.000 1.029 283 F HN -0.015 nan 8.300 nan 0.000 0.545 284 S N 0.494 116.248 115.700 0.090 0.000 3.706 284 S HA -0.150 4.326 4.470 0.010 0.000 0.363 284 S C -0.094 174.407 174.600 -0.164 0.000 0.999 284 S CA 0.412 58.612 58.200 0.000 0.000 1.143 284 S CB -1.558 61.672 63.200 0.050 0.000 0.902 284 S HN 0.124 nan 8.310 nan 0.000 0.476 285 V N 2.017 121.799 119.914 -0.220 0.000 2.384 285 V HA 0.281 4.407 4.120 0.010 0.000 0.257 285 V C 1.386 177.383 176.094 -0.162 0.000 0.969 285 V CA 0.355 62.409 62.300 -0.410 0.000 0.910 285 V CB 1.039 32.239 31.823 -1.038 0.000 1.150 285 V HN 0.761 nan 8.190 nan 0.000 0.481 286 T N 0.781 115.298 114.554 -0.061 0.000 2.904 286 T HA -0.029 4.326 4.350 0.010 0.000 0.267 286 T C 1.675 176.444 174.700 0.115 0.000 1.059 286 T CA 1.453 63.574 62.100 0.036 0.000 1.137 286 T CB -0.038 68.844 68.868 0.024 0.000 0.879 286 T HN 0.622 nan 8.240 nan 0.000 0.467 287 G N -0.851 108.042 108.800 0.154 0.000 3.026 287 G HA2 0.123 4.088 3.960 0.010 0.000 0.208 287 G HA3 0.123 4.088 3.960 0.010 0.000 0.208 287 G C 0.740 175.835 174.900 0.324 0.000 1.169 287 G CA -0.277 44.950 45.100 0.212 0.000 0.788 287 G HN 0.515 nan 8.290 nan 0.000 0.533 288 W N 0.089 121.398 121.300 0.015 0.000 2.863 288 W HA 0.309 4.975 4.660 0.010 0.000 0.258 288 W C 0.743 177.281 176.519 0.032 0.000 1.298 288 W CA -0.641 56.716 57.345 0.020 0.000 1.451 288 W CB 0.426 29.906 29.460 0.034 0.000 1.107 288 W HN -0.029 nan 8.180 nan 0.000 0.641 289 K N 0.669 121.214 120.400 0.242 0.000 3.490 289 K HA -0.195 4.131 4.320 0.010 0.000 0.273 289 K C -0.781 175.915 176.600 0.161 0.000 0.916 289 K CA 0.826 57.198 56.287 0.141 0.000 0.718 289 K CB -1.982 30.556 32.500 0.063 0.000 1.477 289 K HN 0.258 nan 8.250 nan 0.000 0.452 290 L N 0.169 121.523 121.223 0.218 0.000 2.376 290 L HA 0.602 4.948 4.340 0.010 0.000 0.275 290 L C 0.867 177.842 176.870 0.176 0.000 0.987 290 L CA -0.546 54.455 54.840 0.267 0.000 0.828 290 L CB 2.181 44.488 42.059 0.413 0.000 1.249 290 L HN 0.362 nan 8.230 nan 0.000 0.409 291 G N 1.751 110.609 108.800 0.096 0.000 2.798 291 G HA2 0.758 4.723 3.960 0.010 0.000 0.286 291 G HA3 0.758 4.723 3.960 0.010 0.000 0.286 291 G C -2.347 172.559 174.900 0.010 0.000 1.389 291 G CA -0.522 44.413 45.100 -0.276 0.000 0.894 291 G HN 0.607 nan 8.290 nan 0.000 0.488 292 W N -1.333 120.005 121.300 0.062 0.000 3.137 292 W HA 0.757 5.421 4.660 0.007 0.000 0.324 292 W C -0.810 175.668 176.519 -0.067 0.000 1.253 292 W CA -1.291 56.060 57.345 0.010 0.000 1.183 292 W CB 1.134 30.603 29.460 0.015 0.000 1.424 292 W HN 0.514 nan 8.180 nan 0.000 0.566 293 S N 1.909 117.672 115.700 0.106 0.000 2.473 293 S HA 0.699 5.174 4.470 0.010 0.000 0.307 293 S C -0.770 173.807 174.600 -0.038 0.000 1.094 293 S CA -0.673 57.508 58.200 -0.031 0.000 1.070 293 S CB 0.820 63.971 63.200 -0.081 0.000 1.019 293 S HN 0.409 nan 8.310 nan 0.000 0.480 294 I N 2.319 122.826 120.570 -0.104 0.000 2.474 294 I HA 0.811 4.987 4.170 0.010 0.000 0.294 294 I C 0.550 176.496 176.117 -0.286 0.000 1.005 294 I CA -0.211 60.989 61.300 -0.167 0.000 1.113 294 I CB 2.050 39.912 38.000 -0.230 0.000 1.289 294 I HN 0.831 nan 8.210 nan 0.000 0.436 295 G N 5.836 114.415 108.800 -0.369 0.000 2.313 295 G HA2 0.265 4.231 3.960 0.010 0.000 0.296 295 G HA3 0.265 4.231 3.960 0.010 0.000 0.296 295 G C -3.333 171.188 174.900 -0.632 0.000 1.356 295 G CA -0.716 43.938 45.100 -0.743 0.000 0.833 295 G HN 0.285 nan 8.290 nan 0.000 0.552 296 P HA 0.374 nan 4.420 nan 0.000 0.271 296 P C 1.062 178.186 177.300 -0.294 0.000 1.218 296 P CA 0.668 63.546 63.100 -0.370 0.000 0.780 296 P CB 1.411 32.842 31.700 -0.450 0.000 0.901 297 A N 3.327 126.102 122.820 -0.074 0.000 1.927 297 A HA -0.243 4.082 4.320 0.010 0.000 0.220 297 A C 1.946 179.413 177.584 -0.195 0.000 1.185 297 A CA 1.948 53.927 52.037 -0.097 0.000 0.639 297 A CB -1.916 17.089 19.000 0.008 0.000 0.820 297 A HN 0.811 nan 8.150 nan 0.000 0.451 298 H N -1.069 117.916 119.070 -0.141 0.000 2.559 298 H HA 0.151 4.711 4.556 0.007 0.000 0.273 298 H C 1.510 176.657 175.328 -0.303 0.000 1.000 298 H CA 1.216 57.144 56.048 -0.199 0.000 1.195 298 H CB -0.361 29.347 29.762 -0.090 0.000 1.368 298 H HN 0.493 nan 8.280 nan 0.000 0.592 299 L N -0.139 120.672 121.223 -0.687 0.000 2.362 299 L HA 0.020 4.366 4.340 0.010 0.000 0.204 299 L C 2.383 179.024 176.870 -0.383 0.000 1.060 299 L CA -0.079 54.476 54.840 -0.474 0.000 0.827 299 L CB 0.012 41.789 42.059 -0.470 0.000 1.027 299 L HN 0.062 nan 8.230 nan 0.000 0.474 300 I N 1.518 121.868 120.570 -0.368 0.000 2.208 300 I HA -0.305 3.870 4.170 0.010 0.000 0.245 300 I C 2.648 178.565 176.117 -0.333 0.000 1.097 300 I CA 1.691 62.810 61.300 -0.302 0.000 1.363 300 I CB -1.180 36.669 38.000 -0.251 0.000 1.051 300 I HN 0.452 nan 8.210 nan 0.000 0.413 301 K N 0.632 120.805 120.400 -0.377 0.000 2.113 301 K HA -0.252 4.074 4.320 0.010 0.000 0.208 301 K C 1.883 178.313 176.600 -0.284 0.000 1.047 301 K CA 1.794 57.876 56.287 -0.341 0.000 0.928 301 K CB -0.739 31.589 32.500 -0.287 0.000 0.716 301 K HN 0.381 nan 8.250 nan 0.000 0.446 302 H N 0.679 119.662 119.070 -0.146 0.000 2.389 302 H HA -0.031 4.531 4.556 0.009 0.000 0.299 302 H C 2.206 177.428 175.328 -0.176 0.000 1.081 302 H CA 1.132 57.095 56.048 -0.141 0.000 1.345 302 H CB -0.292 29.395 29.762 -0.125 0.000 1.393 302 H HN 0.121 nan 8.280 nan 0.000 0.520 303 L N 1.102 122.252 121.223 -0.120 0.000 2.027 303 L HA -0.131 4.215 4.340 0.010 0.000 0.206 303 L C 2.654 179.394 176.870 -0.217 0.000 1.074 303 L CA 1.297 56.042 54.840 -0.159 0.000 0.745 303 L CB -0.786 41.169 42.059 -0.173 0.000 0.898 303 L HN 0.162 nan 8.230 nan 0.000 0.433 304 Q N -0.996 118.580 119.800 -0.374 0.000 2.118 304 Q HA -0.285 4.061 4.340 0.010 0.000 0.211 304 Q C 2.066 177.879 176.000 -0.312 0.000 0.998 304 Q CA 2.553 57.934 55.803 -0.704 0.000 0.872 304 Q CB -0.557 27.497 28.738 -1.139 0.000 0.925 304 Q HN 0.532 nan 8.270 nan 0.000 0.414 305 T N 0.470 114.944 114.554 -0.133 0.000 2.684 305 T HA -0.153 4.203 4.350 0.010 0.000 0.267 305 T C 2.018 176.716 174.700 -0.002 0.000 1.036 305 T CA 1.566 63.668 62.100 0.002 0.000 1.148 305 T CB -0.393 68.496 68.868 0.034 0.000 0.863 305 T HN 0.071 nan 8.240 nan 0.000 0.436 306 V N 1.536 121.416 119.914 -0.057 0.000 2.261 306 V HA -0.252 3.874 4.120 0.010 0.000 0.246 306 V C 2.664 178.741 176.094 -0.028 0.000 1.047 306 V CA 2.148 64.405 62.300 -0.072 0.000 1.015 306 V CB -0.892 30.839 31.823 -0.153 0.000 0.642 306 V HN 0.423 nan 8.190 nan 0.000 0.446 307 Q N 0.790 120.586 119.800 -0.007 0.000 2.082 307 Q HA -0.336 4.009 4.340 0.010 0.000 0.211 307 Q C 2.309 178.407 176.000 0.163 0.000 1.002 307 Q CA 2.882 58.732 55.803 0.079 0.000 0.868 307 Q CB -0.494 28.288 28.738 0.074 0.000 0.931 307 Q HN 0.814 nan 8.270 nan 0.000 0.414 308 Q N -1.152 118.784 119.800 0.227 0.000 2.291 308 Q HA -0.115 4.230 4.340 0.010 0.000 0.205 308 Q C 0.484 176.664 176.000 0.301 0.000 0.970 308 Q CA 1.324 57.355 55.803 0.380 0.000 0.876 308 Q CB 0.040 29.050 28.738 0.454 0.000 0.935 308 Q HN 0.430 nan 8.270 nan 0.000 0.455 309 N N 0.291 119.072 118.700 0.135 0.000 2.238 309 N HA 0.056 4.802 4.740 0.010 0.000 0.222 309 N C 0.360 175.865 175.510 -0.009 0.000 1.133 309 N CA 0.691 53.778 53.050 0.062 0.000 0.854 309 N CB 1.268 39.775 38.487 0.034 0.000 1.041 309 N HN 0.388 nan 8.380 nan 0.000 0.510 310 S N -0.824 114.835 115.700 -0.068 0.000 3.393 310 S HA 0.251 4.727 4.470 0.010 0.000 0.209 310 S C 1.167 175.631 174.600 -0.227 0.000 0.897 310 S CA -0.192 57.804 58.200 -0.340 0.000 0.825 310 S CB -0.269 62.500 63.200 -0.719 0.000 0.898 310 S HN 0.131 nan 8.310 nan 0.000 0.615 311 F N -0.534 119.536 119.950 0.199 0.000 2.680 311 F HA 0.446 4.979 4.527 0.009 0.000 0.290 311 F C 1.364 177.325 175.800 0.269 0.000 1.114 311 F CA -0.342 57.770 58.000 0.186 0.000 1.333 311 F CB 0.048 39.139 39.000 0.151 0.000 1.091 311 F HN 0.343 nan 8.300 nan 0.000 0.606 312 Y N 0.761 121.206 120.300 0.241 0.000 2.887 312 Y HA -0.441 4.115 4.550 0.010 0.000 0.467 312 Y C 0.907 176.925 175.900 0.197 0.000 1.193 312 Y CA 1.056 59.255 58.100 0.164 0.000 2.533 312 Y CB -1.323 37.176 38.460 0.064 0.000 1.225 312 Y HN 0.094 nan 8.280 nan 0.000 0.630 313 T N 2.849 117.539 114.554 0.227 0.000 2.909 313 T HA 0.576 4.932 4.350 0.010 0.000 0.286 313 T C 0.160 174.981 174.700 0.202 0.000 1.002 313 T CA -0.245 61.936 62.100 0.135 0.000 1.074 313 T CB 0.687 69.612 68.868 0.095 0.000 0.984 313 T HN 0.676 nan 8.240 nan 0.000 0.495 314 C N 2.335 121.736 119.300 0.169 0.000 2.480 314 C HA 0.763 5.229 4.460 0.010 0.000 0.344 314 C C 1.390 176.441 174.990 0.102 0.000 1.380 314 C CA -0.660 58.440 59.018 0.137 0.000 2.386 314 C CB -0.039 27.788 27.740 0.144 0.000 2.210 314 C HN 1.118 nan 8.230 nan 0.000 0.640 315 A N 1.197 124.043 122.820 0.042 0.000 2.454 315 A HA 0.349 4.675 4.320 0.010 0.000 0.260 315 A C 1.216 178.762 177.584 -0.064 0.000 1.106 315 A CA 0.158 52.183 52.037 -0.019 0.000 0.780 315 A CB -0.019 18.932 19.000 -0.082 0.000 1.044 315 A HN 0.971 nan 8.150 nan 0.000 0.498 316 T N 4.327 118.834 114.554 -0.079 0.000 2.635 316 T HA -0.111 4.245 4.350 0.010 0.000 0.267 316 T C -0.638 173.901 174.700 -0.267 0.000 1.040 316 T CA 2.305 64.293 62.100 -0.187 0.000 1.156 316 T CB -1.060 67.731 68.868 -0.127 0.000 0.863 316 T HN 0.638 nan 8.240 nan 0.000 0.430 317 P HA 0.045 nan 4.420 nan 0.000 0.216 317 P C 1.491 178.612 177.300 -0.299 0.000 1.153 317 P CA 0.548 63.502 63.100 -0.244 0.000 0.844 317 P CB -0.194 31.359 31.700 -0.244 0.000 0.787 318 L N -0.126 120.877 121.223 -0.367 0.000 2.013 318 L HA -0.181 4.165 4.340 0.010 0.000 0.212 318 L C 2.545 179.326 176.870 -0.148 0.000 1.073 318 L CA 1.900 56.450 54.840 -0.484 0.000 0.753 318 L CB -1.984 39.825 42.059 -0.417 0.000 0.890 318 L HN 0.066 nan 8.230 nan 0.000 0.432 319 Q N -1.611 118.136 119.800 -0.088 0.000 2.137 319 Q HA -0.056 4.290 4.340 0.010 0.000 0.198 319 Q C 2.324 178.342 176.000 0.030 0.000 0.960 319 Q CA 1.130 56.956 55.803 0.038 0.000 0.847 319 Q CB -0.165 28.593 28.738 0.034 0.000 0.915 319 Q HN 0.534 nan 8.270 nan 0.000 0.448 320 A N 1.386 124.096 122.820 -0.184 0.000 1.892 320 A HA -0.223 4.103 4.320 0.010 0.000 0.218 320 A C 2.283 179.933 177.584 0.111 0.000 1.188 320 A CA 1.919 53.953 52.037 -0.006 0.000 0.631 320 A CB -0.843 18.119 19.000 -0.062 0.000 0.822 320 A HN 0.408 nan 8.150 nan 0.000 0.447 321 A N -0.969 121.886 122.820 0.057 0.000 1.897 321 A HA 0.053 4.379 4.320 0.010 0.000 0.215 321 A C 2.088 179.760 177.584 0.147 0.000 1.181 321 A CA 1.597 53.702 52.037 0.112 0.000 0.620 321 A CB -0.595 18.471 19.000 0.110 0.000 0.821 321 A HN 0.638 nan 8.150 nan 0.000 0.443 322 L N 0.043 121.398 121.223 0.220 0.000 2.079 322 L HA -0.129 4.217 4.340 0.010 0.000 0.210 322 L C 2.645 179.560 176.870 0.075 0.000 1.081 322 L CA 2.090 56.990 54.840 0.100 0.000 0.752 322 L CB -0.929 41.299 42.059 0.281 0.000 0.896 322 L HN 0.371 nan 8.230 nan 0.000 0.433 323 A N -0.969 121.975 122.820 0.206 0.000 1.908 323 A HA -0.176 4.150 4.320 0.010 0.000 0.218 323 A C 2.120 179.814 177.584 0.183 0.000 1.181 323 A CA 1.726 53.892 52.037 0.216 0.000 0.627 323 A CB -0.483 18.685 19.000 0.281 0.000 0.818 323 A HN 0.533 nan 8.150 nan 0.000 0.445 324 E N -0.188 120.135 120.200 0.205 0.000 2.158 324 E HA -0.004 4.352 4.350 0.010 0.000 0.191 324 E C 2.305 178.975 176.600 0.116 0.000 0.982 324 E CA 0.983 57.521 56.400 0.229 0.000 0.823 324 E CB -0.538 29.271 29.700 0.182 0.000 0.766 324 E HN 0.576 nan 8.360 nan 0.000 0.468 325 A N 0.990 123.780 122.820 -0.050 0.000 1.858 325 A HA -0.169 4.157 4.320 0.010 0.000 0.216 325 A C 2.019 179.514 177.584 -0.148 0.000 1.190 325 A CA 1.127 53.009 52.037 -0.259 0.000 0.617 325 A CB -0.804 17.623 19.000 -0.955 0.000 0.827 325 A HN 0.123 nan 8.150 nan 0.000 0.443 326 F N -1.544 118.339 119.950 -0.111 0.000 2.095 326 F HA -0.183 4.350 4.527 0.010 0.000 0.298 326 F C 2.207 177.969 175.800 -0.063 0.000 1.104 326 F CA 1.150 59.146 58.000 -0.006 0.000 1.232 326 F CB -0.968 37.925 39.000 -0.177 0.000 0.987 326 F HN 0.403 nan 8.300 nan 0.000 0.475 327 W N 0.039 121.472 121.300 0.222 0.000 2.342 327 W HA -0.179 4.487 4.660 0.009 0.000 0.297 327 W C 2.477 179.012 176.519 0.025 0.000 1.213 327 W CA 0.757 58.164 57.345 0.102 0.000 1.251 327 W CB -0.566 28.930 29.460 0.061 0.000 1.136 327 W HN -0.030 nan 8.180 nan 0.000 0.526 328 I N 0.054 120.731 120.570 0.179 0.000 2.142 328 I HA -0.319 3.857 4.170 0.010 0.000 0.240 328 I C 1.952 178.015 176.117 -0.089 0.000 1.078 328 I CA 1.497 62.777 61.300 -0.034 0.000 1.343 328 I CB -0.517 37.330 38.000 -0.254 0.000 1.046 328 I HN -0.074 nan 8.210 nan 0.000 0.405 329 D N 0.512 120.860 120.400 -0.087 0.000 2.269 329 D HA -0.061 4.584 4.640 0.010 0.000 0.208 329 D C 2.207 178.400 176.300 -0.178 0.000 0.963 329 D CA 1.095 54.944 54.000 -0.252 0.000 0.864 329 D CB 0.107 40.563 40.800 -0.573 0.000 0.936 329 D HN 0.377 nan 8.370 nan 0.000 0.505 330 I N 0.761 121.354 120.570 0.040 0.000 2.546 330 I HA -0.174 4.001 4.170 0.010 0.000 0.255 330 I C 1.852 178.045 176.117 0.127 0.000 1.163 330 I CA 0.910 62.290 61.300 0.135 0.000 1.457 330 I CB 0.065 38.179 38.000 0.191 0.000 1.092 330 I HN -0.188 nan 8.210 nan 0.000 0.434 331 K N 1.234 121.702 120.400 0.113 0.000 2.525 331 K HA 0.010 4.336 4.320 0.010 0.000 0.192 331 K C 0.395 177.010 176.600 0.025 0.000 1.029 331 K CA 0.381 56.715 56.287 0.079 0.000 1.029 331 K CB 0.097 32.639 32.500 0.070 0.000 0.814 331 K HN 0.396 nan 8.250 nan 0.000 0.503 332 R N -0.653 119.845 120.500 -0.003 0.000 2.711 332 R HA 0.280 4.625 4.340 0.010 0.000 0.350 332 R C 0.639 176.932 176.300 -0.011 0.000 1.146 332 R CA -0.183 55.907 56.100 -0.017 0.000 1.190 332 R CB -0.285 29.985 30.300 -0.050 0.000 1.312 332 R HN -0.011 nan 8.270 nan 0.000 0.635 333 M N 1.571 121.191 119.600 0.033 0.000 2.213 333 M HA -0.120 4.366 4.480 0.010 0.000 0.263 333 M C 0.865 177.214 176.300 0.082 0.000 1.062 333 M CA 1.821 57.167 55.300 0.076 0.000 1.105 333 M CB 0.061 32.744 32.600 0.138 0.000 1.385 333 M HN 0.368 nan 8.290 nan 0.000 0.417 334 D N -1.175 119.262 120.400 0.062 0.000 2.328 334 D HA 0.036 4.682 4.640 0.010 0.000 0.221 334 D C -0.480 175.848 176.300 0.047 0.000 1.072 334 D CA 0.170 54.207 54.000 0.062 0.000 0.850 334 D CB -0.170 40.662 40.800 0.054 0.000 0.922 334 D HN 0.143 nan 8.370 nan 0.000 0.516 335 D N 1.257 121.677 120.400 0.033 0.000 2.185 335 D HA 0.183 4.829 4.640 0.010 0.000 0.247 335 D C -1.426 174.890 176.300 0.026 0.000 1.027 335 D CA -1.995 52.020 54.000 0.024 0.000 0.861 335 D CB 2.144 42.950 40.800 0.008 0.000 1.202 335 D HN -0.140 nan 8.370 nan 0.000 0.453 336 P HA -0.131 nan 4.420 nan 0.000 0.226 336 P C 0.295 177.615 177.300 0.033 0.000 1.146 336 P CA 1.058 64.180 63.100 0.036 0.000 0.773 336 P CB 0.571 32.293 31.700 0.037 0.000 0.772 337 E N -0.992 119.221 120.200 0.021 0.000 2.276 337 E HA 0.011 4.367 4.350 0.010 0.000 0.193 337 E C 0.897 177.507 176.600 0.017 0.000 0.983 337 E CA -0.116 56.301 56.400 0.028 0.000 0.861 337 E CB -1.131 28.577 29.700 0.014 0.000 0.817 337 E HN 0.159 nan 8.360 nan 0.000 0.485 338 C N 1.792 121.070 119.300 -0.036 0.000 2.437 338 C HA -0.127 4.338 4.460 0.010 0.000 0.399 338 C C 1.622 176.563 174.990 -0.082 0.000 1.478 338 C CA -0.195 58.745 59.018 -0.129 0.000 1.538 338 C CB -0.907 26.737 27.740 -0.160 0.000 2.506 338 C HN 0.488 nan 8.230 nan 0.000 0.603 339 Y N 4.872 125.011 120.300 -0.268 0.000 2.384 339 Y HA -0.043 4.513 4.550 0.010 0.000 0.289 339 Y C 1.548 177.390 175.900 -0.096 0.000 1.152 339 Y CA 1.794 59.806 58.100 -0.147 0.000 1.258 339 Y CB -0.371 38.029 38.460 -0.101 0.000 0.979 339 Y HN 0.816 nan 8.280 nan 0.000 0.549 340 F N -0.484 119.317 119.950 -0.248 0.000 2.502 340 F HA -0.117 4.416 4.527 0.011 0.000 0.298 340 F C 1.773 177.480 175.800 -0.155 0.000 1.111 340 F CA 0.666 58.418 58.000 -0.413 0.000 1.445 340 F CB -0.641 37.948 39.000 -0.685 0.000 1.081 340 F HN 0.155 nan 8.300 nan 0.000 0.558 341 N N -0.978 117.766 118.700 0.074 0.000 2.564 341 N HA -0.051 4.695 4.740 0.010 0.000 0.202 341 N C 1.985 177.516 175.510 0.035 0.000 1.052 341 N CA 1.234 54.333 53.050 0.082 0.000 0.872 341 N CB -0.525 38.010 38.487 0.080 0.000 1.303 341 N HN 0.171 nan 8.380 nan 0.000 0.440 342 S N 0.632 116.330 115.700 -0.004 0.000 2.453 342 S HA 0.011 4.487 4.470 0.010 0.000 0.231 342 S C 1.834 176.389 174.600 -0.075 0.000 1.005 342 S CA 0.360 58.558 58.200 -0.003 0.000 0.949 342 S CB -0.177 63.051 63.200 0.046 0.000 0.774 342 S HN 0.126 nan 8.310 nan 0.000 0.510 343 L N 3.125 124.205 121.223 -0.237 0.000 2.034 343 L HA 0.228 4.573 4.340 0.010 0.000 0.203 343 L C -1.075 175.775 176.870 -0.033 0.000 1.074 343 L CA 1.255 55.912 54.840 -0.306 0.000 0.748 343 L CB -1.359 40.261 42.059 -0.732 0.000 0.905 343 L HN 0.068 nan 8.230 nan 0.000 0.439 344 P HA -0.278 nan 4.420 nan 0.000 0.217 344 P C 1.334 178.801 177.300 0.278 0.000 1.151 344 P CA 2.055 65.278 63.100 0.206 0.000 0.849 344 P CB -0.096 31.684 31.700 0.134 0.000 0.787 345 K N 0.349 120.840 120.400 0.152 0.000 2.076 345 K HA -0.114 4.212 4.320 0.010 0.000 0.204 345 K C 2.256 178.912 176.600 0.094 0.000 1.051 345 K CA 0.938 57.302 56.287 0.128 0.000 0.949 345 K CB -0.328 32.228 32.500 0.094 0.000 0.726 345 K HN -0.079 nan 8.250 nan 0.000 0.443 346 E N 0.642 120.888 120.200 0.076 0.000 2.097 346 E HA -0.208 4.148 4.350 0.010 0.000 0.196 346 E C 1.968 178.625 176.600 0.094 0.000 1.000 346 E CA 1.530 57.972 56.400 0.069 0.000 0.804 346 E CB -0.020 29.713 29.700 0.055 0.000 0.740 346 E HN 0.365 nan 8.360 nan 0.000 0.454 347 L N 0.093 121.412 121.223 0.159 0.000 2.131 347 L HA -0.107 4.239 4.340 0.010 0.000 0.206 347 L C 2.516 179.427 176.870 0.069 0.000 1.087 347 L CA 0.779 55.766 54.840 0.245 0.000 0.767 347 L CB -0.338 41.967 42.059 0.410 0.000 0.917 347 L HN 0.177 nan 8.230 nan 0.000 0.441 348 E N 0.111 120.266 120.200 -0.074 0.000 2.114 348 E HA -0.238 4.117 4.350 0.010 0.000 0.199 348 E C 2.183 178.630 176.600 -0.254 0.000 1.008 348 E CA 1.624 57.795 56.400 -0.383 0.000 0.810 348 E CB 0.109 29.723 29.700 -0.144 0.000 0.739 348 E HN 0.251 nan 8.360 nan 0.000 0.456 349 V N 0.691 120.539 119.914 -0.110 0.000 2.358 349 V HA -0.233 3.893 4.120 0.010 0.000 0.246 349 V C 2.075 178.100 176.094 -0.115 0.000 1.047 349 V CA 1.885 64.132 62.300 -0.088 0.000 1.035 349 V CB -0.304 31.503 31.823 -0.027 0.000 0.658 349 V HN 0.200 nan 8.190 nan 0.000 0.452 350 K N -0.241 120.113 120.400 -0.076 0.000 2.148 350 K HA -0.143 4.183 4.320 0.010 0.000 0.204 350 K C 2.353 178.751 176.600 -0.336 0.000 1.050 350 K CA 1.080 57.330 56.287 -0.063 0.000 0.942 350 K CB -0.192 32.392 32.500 0.140 0.000 0.724 350 K HN 0.313 nan 8.250 nan 0.000 0.446 351 R N 1.309 121.434 120.500 -0.625 0.000 2.070 351 R HA -0.161 4.185 4.340 0.010 0.000 0.233 351 R C 1.178 177.137 176.300 -0.569 0.000 1.137 351 R CA 2.055 57.508 56.100 -1.078 0.000 0.945 351 R CB -0.080 29.620 30.300 -0.999 0.000 0.845 351 R HN 0.081 nan 8.270 nan 0.000 0.430 352 D N -0.033 120.146 120.400 -0.367 0.000 2.144 352 D HA -0.152 4.494 4.640 0.010 0.000 0.199 352 D C 1.914 178.095 176.300 -0.197 0.000 0.984 352 D CA 0.896 54.754 54.000 -0.237 0.000 0.834 352 D CB -0.255 40.444 40.800 -0.168 0.000 0.955 352 D HN 0.226 nan 8.370 nan 0.000 0.465 353 R N -0.195 120.196 120.500 -0.183 0.000 2.091 353 R HA -0.108 4.237 4.340 0.010 0.000 0.238 353 R C 1.996 178.196 176.300 -0.166 0.000 1.136 353 R CA 1.043 57.062 56.100 -0.136 0.000 0.959 353 R CB -0.035 30.213 30.300 -0.086 0.000 0.856 353 R HN 0.123 nan 8.270 nan 0.000 0.437 354 M N -0.231 119.226 119.600 -0.238 0.000 2.236 354 M HA -0.093 4.393 4.480 0.010 0.000 0.266 354 M C 2.207 178.330 176.300 -0.294 0.000 1.070 354 M CA 0.933 56.084 55.300 -0.249 0.000 1.137 354 M CB -0.197 32.226 32.600 -0.295 0.000 1.378 354 M HN 0.050 nan 8.290 nan 0.000 0.426 355 V N 0.414 120.164 119.914 -0.273 0.000 2.261 355 V HA -0.306 3.820 4.120 0.010 0.000 0.246 355 V C 2.398 178.356 176.094 -0.226 0.000 1.047 355 V CA 1.710 63.874 62.300 -0.227 0.000 1.015 355 V CB -0.652 31.065 31.823 -0.176 0.000 0.642 355 V HN 0.448 nan 8.190 nan 0.000 0.446 356 R N -0.293 120.090 120.500 -0.196 0.000 2.143 356 R HA -0.217 4.128 4.340 0.010 0.000 0.239 356 R C 2.311 178.451 176.300 -0.266 0.000 1.126 356 R CA 2.011 58.001 56.100 -0.183 0.000 0.927 356 R CB -0.757 29.463 30.300 -0.132 0.000 0.860 356 R HN 0.397 nan 8.270 nan 0.000 0.433 357 L N 0.747 121.778 121.223 -0.320 0.000 2.013 357 L HA -0.243 4.103 4.340 0.010 0.000 0.212 357 L C 2.593 178.906 176.870 -0.929 0.000 1.073 357 L CA 1.547 56.066 54.840 -0.535 0.000 0.753 357 L CB -0.682 41.105 42.059 -0.453 0.000 0.890 357 L HN 0.274 nan 8.230 nan 0.000 0.432 358 L N -0.432 120.314 121.223 -0.795 0.000 2.083 358 L HA -0.222 4.123 4.340 0.010 0.000 0.209 358 L C 2.435 179.004 176.870 -0.502 0.000 1.083 358 L CA 1.086 55.467 54.840 -0.765 0.000 0.752 358 L CB -0.629 41.116 42.059 -0.523 0.000 0.899 358 L HN 0.362 nan 8.230 nan 0.000 0.433 359 N N -0.260 118.234 118.700 -0.344 0.000 2.142 359 N HA -0.163 4.582 4.740 0.010 0.000 0.186 359 N C 2.116 177.489 175.510 -0.227 0.000 1.023 359 N CA 1.612 54.529 53.050 -0.223 0.000 0.852 359 N CB -0.366 38.031 38.487 -0.151 0.000 0.998 359 N HN 0.336 nan 8.380 nan 0.000 0.424 360 S N 0.571 116.119 115.700 -0.254 0.000 2.434 360 S HA -0.185 4.291 4.470 0.010 0.000 0.243 360 S C 1.570 176.068 174.600 -0.170 0.000 1.045 360 S CA 1.879 59.971 58.200 -0.180 0.000 1.019 360 S CB -0.481 62.624 63.200 -0.158 0.000 0.811 360 S HN 0.233 nan 8.310 nan 0.000 0.485 361 V N -3.430 116.318 119.914 -0.277 0.000 3.166 361 V HA 0.750 4.876 4.120 0.010 0.000 0.332 361 V C 1.042 176.962 176.094 -0.289 0.000 1.434 361 V CA 0.302 62.424 62.300 -0.297 0.000 1.121 361 V CB -0.508 31.026 31.823 -0.483 0.000 1.062 361 V HN 1.033 nan 8.190 nan 0.000 0.489 362 G N 1.278 109.957 108.800 -0.202 0.000 2.143 362 G HA2 -0.227 3.738 3.960 0.010 0.000 0.248 362 G HA3 -0.227 3.738 3.960 0.010 0.000 0.248 362 G C -0.094 174.743 174.900 -0.105 0.000 0.991 362 G CA 0.432 45.459 45.100 -0.122 0.000 0.689 362 G HN 0.654 nan 8.290 nan 0.000 0.522 363 L N 0.770 121.895 121.223 -0.163 0.000 2.283 363 L HA 0.324 4.669 4.340 0.010 0.000 0.287 363 L C 0.953 177.792 176.870 -0.053 0.000 1.073 363 L CA -0.424 54.363 54.840 -0.089 0.000 0.822 363 L CB 1.169 43.154 42.059 -0.124 0.000 1.186 363 L HN 0.109 nan 8.230 nan 0.000 0.436 364 K N 6.885 127.310 120.400 0.041 0.000 2.262 364 K HA 0.250 4.576 4.320 0.010 0.000 0.288 364 K C -2.273 174.437 176.600 0.184 0.000 1.090 364 K CA -1.479 54.878 56.287 0.117 0.000 0.918 364 K CB 0.695 33.293 32.500 0.163 0.000 1.139 364 K HN 0.231 nan 8.250 nan 0.000 0.462 365 P HA 0.185 nan 4.420 nan 0.000 0.279 365 P C -0.571 176.753 177.300 0.041 0.000 1.252 365 P CA -0.343 62.776 63.100 0.031 0.000 0.811 365 P CB 1.160 32.828 31.700 -0.053 0.000 1.035 366 I N 1.981 122.487 120.570 -0.106 0.000 2.359 366 I HA 0.158 4.334 4.170 0.010 0.000 0.284 366 I C 0.719 176.785 176.117 -0.085 0.000 1.018 366 I CA -1.160 59.998 61.300 -0.236 0.000 1.173 366 I CB 1.692 39.355 38.000 -0.562 0.000 1.326 366 I HN 0.086 nan 8.210 nan 0.000 0.462 367 V N 9.004 128.913 119.914 -0.008 0.000 2.446 367 V HA 0.326 4.452 4.120 0.010 0.000 0.276 367 V C -2.161 173.959 176.094 0.044 0.000 1.030 367 V CA -1.238 61.067 62.300 0.008 0.000 1.033 367 V CB 0.536 32.361 31.823 0.004 0.000 0.993 367 V HN 0.487 nan 8.190 nan 0.000 0.477 368 P HA 0.292 nan 4.420 nan 0.000 0.280 368 P C -0.222 177.189 177.300 0.186 0.000 1.244 368 P CA -0.160 63.013 63.100 0.121 0.000 0.784 368 P CB 0.919 32.747 31.700 0.213 0.000 0.913 369 D N 1.132 121.542 120.400 0.016 0.000 2.348 369 D HA 0.084 4.730 4.640 0.010 0.000 0.216 369 D C 1.151 177.436 176.300 -0.025 0.000 0.970 369 D CA 1.016 54.935 54.000 -0.136 0.000 0.889 369 D CB 0.209 40.500 40.800 -0.848 0.000 0.912 369 D HN 0.585 nan 8.370 nan 0.000 0.524 370 G N -1.384 107.415 108.800 -0.002 0.000 2.576 370 G HA2 0.474 4.440 3.960 0.010 0.000 0.290 370 G HA3 0.474 4.440 3.960 0.010 0.000 0.290 370 G C -0.099 174.739 174.900 -0.103 0.000 1.442 370 G CA -0.010 44.941 45.100 -0.247 0.000 0.792 370 G HN 0.305 nan 8.290 nan 0.000 0.491 371 G N -1.094 107.543 108.800 -0.272 0.000 2.750 371 G HA2 0.165 4.131 3.960 0.010 0.000 0.228 371 G HA3 0.165 4.131 3.960 0.010 0.000 0.228 371 G C 0.136 174.835 174.900 -0.335 0.000 1.367 371 G CA 0.740 45.522 45.100 -0.530 0.000 0.871 371 G HN 2.283 nan 8.290 nan 0.000 0.560 372 Y N -3.092 116.760 120.300 -0.747 0.000 2.696 372 Y HA 0.729 5.286 4.550 0.011 0.000 0.255 372 Y C -0.076 174.985 175.900 -1.398 0.000 1.103 372 Y CA -1.379 55.948 58.100 -1.287 0.000 1.126 372 Y CB 0.075 37.836 38.460 -1.165 0.000 1.197 372 Y HN 0.336 nan 8.280 nan 0.000 0.574 373 F N 2.225 122.080 119.950 -0.158 0.000 2.546 373 F HA 0.614 5.146 4.527 0.009 0.000 0.320 373 F C -0.521 175.488 175.800 0.349 0.000 1.076 373 F CA -1.954 56.108 58.000 0.105 0.000 0.928 373 F CB 2.200 41.199 39.000 -0.002 0.000 1.189 373 F HN 0.051 nan 8.300 nan 0.000 0.465 374 I N 3.741 124.685 120.570 0.624 0.000 2.466 374 I HA 0.515 4.691 4.170 0.010 0.000 0.289 374 I C -1.135 175.169 176.117 0.311 0.000 1.026 374 I CA -0.473 61.061 61.300 0.390 0.000 1.078 374 I CB 0.935 39.108 38.000 0.289 0.000 1.249 374 I HN 0.474 nan 8.210 nan 0.000 0.429 375 I N 7.155 127.801 120.570 0.126 0.000 2.519 375 I HA 0.529 4.705 4.170 0.010 0.000 0.287 375 I C 0.213 176.377 176.117 0.079 0.000 1.047 375 I CA -0.183 61.155 61.300 0.064 0.000 1.381 375 I CB 1.508 39.442 38.000 -0.111 0.000 1.417 375 I HN 0.699 nan 8.210 nan 0.000 0.540 376 A N 4.977 127.893 122.820 0.161 0.000 2.381 376 A HA 0.349 4.675 4.320 0.010 0.000 0.299 376 A C -0.926 176.738 177.584 0.133 0.000 1.049 376 A CA -0.667 51.462 52.037 0.152 0.000 0.715 376 A CB 1.129 20.268 19.000 0.231 0.000 1.222 376 A HN 0.640 nan 8.150 nan 0.000 0.428 377 D N 1.947 122.450 120.400 0.171 0.000 2.417 377 D HA 0.210 4.856 4.640 0.010 0.000 0.250 377 D C 1.253 177.594 176.300 0.069 0.000 1.166 377 D CA 0.724 54.833 54.000 0.182 0.000 0.881 377 D CB 1.551 42.565 40.800 0.355 0.000 1.164 377 D HN 0.598 nan 8.370 nan 0.000 0.467 378 V N 1.175 121.071 119.914 -0.031 0.000 3.523 378 V HA -0.036 4.089 4.120 0.010 0.000 0.255 378 V C 1.927 177.988 176.094 -0.055 0.000 1.226 378 V CA 0.983 63.203 62.300 -0.135 0.000 1.092 378 V CB -0.204 31.256 31.823 -0.605 0.000 0.817 378 V HN 0.529 nan 8.190 nan 0.000 0.458 379 S N 2.952 118.610 115.700 -0.071 0.000 2.408 379 S HA -0.276 4.200 4.470 0.010 0.000 0.241 379 S C 1.590 176.164 174.600 -0.043 0.000 1.080 379 S CA 2.162 60.289 58.200 -0.120 0.000 1.109 379 S CB -1.377 61.748 63.200 -0.124 0.000 0.966 379 S HN 1.405 nan 8.310 nan 0.000 0.449 380 S N 2.252 117.944 115.700 -0.013 0.000 3.700 380 S HA 0.597 5.073 4.470 0.010 0.000 0.192 380 S C 0.024 174.648 174.600 0.041 0.000 1.430 380 S CA -0.945 57.259 58.200 0.007 0.000 0.999 380 S CB -0.645 62.548 63.200 -0.011 0.000 1.411 380 S HN 0.410 nan 8.310 nan 0.000 0.491 381 L N 0.522 121.798 121.223 0.090 0.000 2.491 381 L HA 0.686 5.032 4.340 0.010 0.000 0.264 381 L C 1.186 178.114 176.870 0.098 0.000 1.053 381 L CA -1.332 53.583 54.840 0.125 0.000 0.858 381 L CB -0.205 41.994 42.059 0.233 0.000 1.519 381 L HN 0.519 nan 8.230 nan 0.000 0.508 382 G N 0.054 108.913 108.800 0.099 0.000 2.113 382 G HA2 0.154 4.119 3.960 0.010 0.000 0.263 382 G HA3 0.154 4.119 3.960 0.010 0.000 0.263 382 G C 0.376 175.278 174.900 0.004 0.000 0.954 382 G CA 0.468 45.601 45.100 0.055 0.000 0.996 382 G HN 0.763 nan 8.290 nan 0.000 0.381 383 A N 2.904 125.747 122.820 0.038 0.000 2.545 383 A HA 0.360 4.686 4.320 0.010 0.000 0.277 383 A C 0.659 178.339 177.584 0.159 0.000 1.301 383 A CA -0.017 52.110 52.037 0.149 0.000 0.935 383 A CB 0.300 19.375 19.000 0.126 0.000 1.093 383 A HN 0.698 nan 8.150 nan 0.000 0.519 384 D N 0.049 120.416 120.400 -0.056 0.000 2.378 384 D HA 0.322 4.968 4.640 0.010 0.000 0.265 384 D C -1.130 175.129 176.300 -0.068 0.000 1.229 384 D CA -0.343 53.639 54.000 -0.029 0.000 0.914 384 D CB 0.911 41.699 40.800 -0.020 0.000 1.140 384 D HN -0.062 nan 8.370 nan 0.000 0.516 385 L N 1.834 123.039 121.223 -0.030 0.000 2.960 385 L HA 0.218 4.564 4.340 0.010 0.000 0.274 385 L C 1.447 178.326 176.870 0.016 0.000 1.327 385 L CA -0.132 54.682 54.840 -0.043 0.000 0.860 385 L CB 0.488 42.481 42.059 -0.110 0.000 1.239 385 L HN 0.246 nan 8.230 nan 0.000 0.551 386 S N 0.246 115.966 115.700 0.034 0.000 2.395 386 S HA -0.132 4.344 4.470 0.010 0.000 0.225 386 S C 1.537 176.162 174.600 0.041 0.000 1.027 386 S CA 1.289 59.511 58.200 0.036 0.000 0.965 386 S CB 0.143 63.364 63.200 0.035 0.000 0.812 386 S HN 0.808 nan 8.310 nan 0.000 0.482 387 D N 0.938 121.373 120.400 0.059 0.000 2.286 387 D HA -0.236 4.410 4.640 0.010 0.000 0.195 387 D C 0.785 177.111 176.300 0.044 0.000 1.012 387 D CA 1.399 55.435 54.000 0.061 0.000 0.901 387 D CB -0.249 40.611 40.800 0.101 0.000 0.903 387 D HN 0.340 nan 8.370 nan 0.000 0.451 388 M N 0.542 120.166 119.600 0.040 0.000 2.808 388 M HA 0.258 4.744 4.480 0.010 0.000 0.225 388 M C -0.955 175.357 176.300 0.019 0.000 1.103 388 M CA -0.665 54.651 55.300 0.027 0.000 0.982 388 M CB 0.513 33.128 32.600 0.026 0.000 1.314 388 M HN -0.114 nan 8.290 nan 0.000 0.505 389 N N 0.717 119.427 118.700 0.017 0.000 2.326 389 N HA 0.283 5.029 4.740 0.010 0.000 0.239 389 N C -0.434 175.078 175.510 0.004 0.000 1.301 389 N CA 0.420 53.478 53.050 0.013 0.000 0.909 389 N CB 0.622 39.115 38.487 0.011 0.000 1.156 389 N HN 0.441 nan 8.380 nan 0.000 0.462 390 S N -0.229 115.471 115.700 0.000 0.000 2.868 390 S HA -0.089 4.386 4.470 0.010 0.000 0.847 390 S C -1.587 173.011 174.600 -0.003 0.000 0.716 390 S CA -0.628 57.565 58.200 -0.011 0.000 1.565 390 S CB -0.936 62.248 63.200 -0.026 0.000 1.106 390 S HN 0.776 nan 8.310 nan 0.000 0.590 391 D N 2.699 123.098 120.400 -0.000 0.000 2.597 391 D HA 0.234 4.880 4.640 0.010 0.000 0.228 391 D C 0.671 176.955 176.300 -0.028 0.000 1.120 391 D CA -0.222 53.779 54.000 0.003 0.000 1.083 391 D CB -0.178 40.628 40.800 0.011 0.000 1.116 391 D HN 0.786 nan 8.370 nan 0.000 0.487 392 E N 0.386 120.550 120.200 -0.060 0.000 2.602 392 E HA 0.561 4.917 4.350 0.010 0.000 0.255 392 E C -2.468 174.122 176.600 -0.017 0.000 1.268 392 E CA -2.137 54.198 56.400 -0.108 0.000 1.007 392 E CB 0.029 29.566 29.700 -0.271 0.000 1.208 392 E HN 0.074 nan 8.360 nan 0.000 0.584 393 P HA 0.049 nan 4.420 nan 0.000 0.284 393 P C -0.719 176.742 177.300 0.269 0.000 1.258 393 P CA -0.397 62.821 63.100 0.197 0.000 0.824 393 P CB 0.390 32.279 31.700 0.315 0.000 1.038 394 Y N 2.809 123.191 120.300 0.137 0.000 2.128 394 Y HA -0.305 4.250 4.550 0.009 0.000 0.284 394 Y C 1.875 177.876 175.900 0.169 0.000 1.154 394 Y CA 2.392 60.567 58.100 0.125 0.000 1.149 394 Y CB -0.404 38.101 38.460 0.074 0.000 0.976 394 Y HN 0.386 nan 8.280 nan 0.000 0.505 395 D N -0.939 119.661 120.400 0.334 0.000 2.158 395 D HA -0.303 4.343 4.640 0.010 0.000 0.197 395 D C 1.856 178.219 176.300 0.105 0.000 0.995 395 D CA 1.881 55.986 54.000 0.176 0.000 0.846 395 D CB -1.377 39.470 40.800 0.078 0.000 0.941 395 D HN 0.537 nan 8.370 nan 0.000 0.456 396 Y N 1.234 121.552 120.300 0.029 0.000 2.097 396 Y HA -0.143 4.413 4.550 0.010 0.000 0.282 396 Y C 2.656 178.566 175.900 0.017 0.000 1.152 396 Y CA 1.736 59.844 58.100 0.013 0.000 1.136 396 Y CB -0.198 38.284 38.460 0.036 0.000 0.975 396 Y HN -0.090 nan 8.280 nan 0.000 0.498 397 K N -0.549 119.957 120.400 0.178 0.000 2.044 397 K HA -0.244 4.082 4.320 0.010 0.000 0.210 397 K C 1.942 178.573 176.600 0.052 0.000 1.049 397 K CA 2.062 58.383 56.287 0.055 0.000 0.927 397 K CB -0.637 31.831 32.500 -0.054 0.000 0.713 397 K HN 0.231 nan 8.250 nan 0.000 0.443 398 F N 1.082 120.922 119.950 -0.183 0.000 2.134 398 F HA -0.230 4.303 4.527 0.010 0.000 0.299 398 F C 1.906 177.789 175.800 0.138 0.000 1.097 398 F CA 1.102 59.063 58.000 -0.065 0.000 1.264 398 F CB -0.044 38.878 39.000 -0.131 0.000 1.001 398 F HN -0.242 nan 8.300 nan 0.000 0.479 399 V N 0.494 120.594 119.914 0.311 0.000 2.490 399 V HA -0.289 3.837 4.120 0.010 0.000 0.250 399 V C 2.330 178.444 176.094 0.035 0.000 1.061 399 V CA 1.950 64.337 62.300 0.144 0.000 1.064 399 V CB -0.598 31.175 31.823 -0.083 0.000 0.670 399 V HN 0.289 nan 8.190 nan 0.000 0.461 400 K N -1.417 119.016 120.400 0.056 0.000 2.001 400 K HA -0.233 4.093 4.320 0.010 0.000 0.208 400 K C 1.936 178.520 176.600 -0.027 0.000 1.048 400 K CA 1.908 58.205 56.287 0.017 0.000 0.932 400 K CB -0.331 32.197 32.500 0.048 0.000 0.715 400 K HN 0.568 nan 8.250 nan 0.000 0.437 401 W N 1.888 123.075 121.300 -0.188 0.000 2.302 401 W HA -0.304 4.361 4.660 0.009 0.000 0.320 401 W C 2.167 178.517 176.519 -0.282 0.000 1.241 401 W CA 2.219 59.433 57.345 -0.219 0.000 1.264 401 W CB -0.268 29.040 29.460 -0.253 0.000 1.154 401 W HN 0.041 nan 8.180 nan 0.000 0.483 402 M N -0.002 119.524 119.600 -0.123 0.000 2.374 402 M HA -0.150 4.336 4.480 0.010 0.000 0.264 402 M C 1.612 177.688 176.300 -0.373 0.000 1.067 402 M CA 2.118 57.208 55.300 -0.349 0.000 1.103 402 M CB -0.358 32.270 32.600 0.047 0.000 1.402 402 M HN -0.074 nan 8.290 nan 0.000 0.444 403 T N 0.829 115.229 114.554 -0.257 0.000 2.639 403 T HA -0.157 4.198 4.350 0.010 0.000 0.261 403 T C 1.690 176.191 174.700 -0.332 0.000 1.053 403 T CA 1.677 63.638 62.100 -0.232 0.000 1.158 403 T CB -0.194 68.584 68.868 -0.150 0.000 0.863 403 T HN 0.415 nan 8.240 nan 0.000 0.413 404 K N -0.080 120.067 120.400 -0.421 0.000 2.020 404 K HA -0.182 4.144 4.320 0.010 0.000 0.212 404 K C 2.289 178.500 176.600 -0.649 0.000 1.050 404 K CA 1.605 57.561 56.287 -0.552 0.000 0.929 404 K CB -0.079 31.979 32.500 -0.736 0.000 0.714 404 K HN 0.435 nan 8.250 nan 0.000 0.443 405 H N -0.905 117.766 119.070 -0.665 0.000 2.520 405 H HA 0.112 4.674 4.556 0.009 0.000 0.279 405 H C 1.221 176.112 175.328 -0.729 0.000 0.990 405 H CA 0.708 56.307 56.048 -0.748 0.000 1.288 405 H CB 0.696 29.791 29.762 -1.111 0.000 1.446 405 H HN 0.068 nan 8.280 nan 0.000 0.538 406 K N 0.430 120.427 120.400 -0.671 0.000 2.402 406 K HA 0.120 4.446 4.320 0.010 0.000 0.203 406 K C 0.550 176.917 176.600 -0.389 0.000 1.077 406 K CA -0.088 55.822 56.287 -0.629 0.000 1.051 406 K CB 1.339 33.237 32.500 -1.002 0.000 0.907 406 K HN 0.112 nan 8.250 nan 0.000 0.554 407 K N 0.614 120.820 120.400 -0.324 0.000 3.130 407 K HA -0.209 4.117 4.320 0.010 0.000 0.282 407 K C -0.299 176.213 176.600 -0.146 0.000 1.145 407 K CA 0.427 56.587 56.287 -0.211 0.000 0.831 407 K CB -1.524 30.870 32.500 -0.176 0.000 1.226 407 K HN 0.007 nan 8.250 nan 0.000 0.478 408 L N 1.483 122.625 121.223 -0.136 0.000 2.296 408 L HA 0.311 4.657 4.340 0.010 0.000 0.286 408 L C 0.457 177.337 176.870 0.017 0.000 1.023 408 L CA 0.134 54.967 54.840 -0.012 0.000 0.812 408 L CB 1.602 43.707 42.059 0.077 0.000 1.223 408 L HN 0.214 nan 8.230 nan 0.000 0.421 409 T N 2.010 116.576 114.554 0.020 0.000 2.925 409 T HA 0.981 5.337 4.350 0.010 0.000 0.285 409 T C -0.268 174.393 174.700 -0.065 0.000 1.021 409 T CA -0.271 61.808 62.100 -0.035 0.000 1.042 409 T CB 1.929 70.755 68.868 -0.069 0.000 1.037 409 T HN 0.857 nan 8.240 nan 0.000 0.481 410 A N 1.574 124.266 122.820 -0.214 0.000 2.533 410 A HA 0.784 5.110 4.320 0.010 0.000 0.293 410 A C -1.535 175.770 177.584 -0.465 0.000 1.228 410 A CA -0.983 50.807 52.037 -0.411 0.000 0.689 410 A CB 1.211 19.714 19.000 -0.828 0.000 1.303 410 A HN 0.735 nan 8.150 nan 0.000 0.444 411 I N 1.619 121.897 120.570 -0.488 0.000 2.406 411 I HA 0.383 4.559 4.170 0.010 0.000 0.290 411 I C -2.483 173.312 176.117 -0.537 0.000 0.999 411 I CA -2.454 58.442 61.300 -0.674 0.000 1.124 411 I CB 1.359 39.056 38.000 -0.504 0.000 1.289 411 I HN 0.342 nan 8.210 nan 0.000 0.441 412 P HA 0.088 nan 4.420 nan 0.000 0.271 412 P C 0.940 178.036 177.300 -0.341 0.000 1.226 412 P CA -0.012 62.791 63.100 -0.493 0.000 0.765 412 P CB 1.584 32.819 31.700 -0.775 0.000 0.835 413 V N 3.317 123.160 119.914 -0.118 0.000 2.594 413 V HA -0.233 3.892 4.120 0.010 0.000 0.253 413 V C 2.669 178.766 176.094 0.005 0.000 1.069 413 V CA 2.611 64.931 62.300 0.033 0.000 1.082 413 V CB -1.391 30.443 31.823 0.018 0.000 0.680 413 V HN 0.675 nan 8.190 nan 0.000 0.469 414 S N 1.420 117.106 115.700 -0.023 0.000 2.420 414 S HA -0.214 4.262 4.470 0.010 0.000 0.237 414 S C 1.988 176.543 174.600 -0.075 0.000 1.023 414 S CA 1.309 59.523 58.200 0.023 0.000 0.991 414 S CB -0.612 62.668 63.200 0.133 0.000 0.792 414 S HN 0.626 nan 8.310 nan 0.000 0.488 415 A N 0.222 122.900 122.820 -0.236 0.000 2.225 415 A HA 0.244 4.570 4.320 0.010 0.000 0.215 415 A C 0.945 178.210 177.584 -0.532 0.000 1.164 415 A CA 0.528 52.364 52.037 -0.335 0.000 0.710 415 A CB -0.768 17.940 19.000 -0.487 0.000 0.780 415 A HN 0.605 nan 8.150 nan 0.000 0.473 416 F N -1.101 118.661 119.950 -0.314 0.000 2.923 416 F HA 0.309 4.843 4.527 0.010 0.000 0.314 416 F C 0.234 175.462 175.800 -0.953 0.000 1.196 416 F CA -0.758 56.870 58.000 -0.621 0.000 1.320 416 F CB 0.118 38.813 39.000 -0.509 0.000 0.953 416 F HN 0.023 nan 8.300 nan 0.000 0.505 417 C N 0.573 119.562 119.300 -0.517 0.000 2.779 417 C HA 0.408 4.873 4.460 0.010 0.000 0.314 417 C C -0.213 174.667 174.990 -0.183 0.000 1.231 417 C CA -1.201 57.592 59.018 -0.374 0.000 1.652 417 C CB 1.569 29.218 27.740 -0.151 0.000 2.198 417 C HN 0.493 nan 8.230 nan 0.000 0.483 418 D N 0.878 121.176 120.400 -0.169 0.000 2.362 418 D HA 0.020 4.666 4.640 0.010 0.000 0.242 418 D C 1.103 177.335 176.300 -0.114 0.000 1.132 418 D CA 0.226 54.038 54.000 -0.313 0.000 0.907 418 D CB 0.716 40.878 40.800 -1.063 0.000 1.195 418 D HN 0.568 nan 8.370 nan 0.000 0.429 419 S N 1.436 117.116 115.700 -0.033 0.000 2.381 419 S HA -0.290 4.186 4.470 0.010 0.000 0.230 419 S C 1.466 176.099 174.600 0.055 0.000 1.052 419 S CA 1.508 59.724 58.200 0.028 0.000 1.068 419 S CB -0.178 63.049 63.200 0.045 0.000 0.918 419 S HN 0.400 nan 8.310 nan 0.000 0.448 420 K N 1.018 121.449 120.400 0.052 0.000 2.504 420 K HA 0.290 4.616 4.320 0.010 0.000 0.195 420 K C 2.027 178.736 176.600 0.181 0.000 1.036 420 K CA 0.637 56.990 56.287 0.110 0.000 0.984 420 K CB -0.371 32.198 32.500 0.114 0.000 0.788 420 K HN 0.332 nan 8.250 nan 0.000 0.488 421 S N -0.150 115.652 115.700 0.170 0.000 2.497 421 S HA 0.075 4.551 4.470 0.010 0.000 0.218 421 S C 1.212 176.064 174.600 0.421 0.000 1.023 421 S CA 0.077 58.479 58.200 0.337 0.000 0.913 421 S CB 0.259 63.626 63.200 0.278 0.000 0.800 421 S HN 0.246 nan 8.310 nan 0.000 0.505 422 K N 1.797 122.342 120.400 0.243 0.000 2.044 422 K HA -0.121 4.204 4.320 0.010 0.000 0.210 422 K C -1.064 175.659 176.600 0.204 0.000 1.049 422 K CA 1.592 58.015 56.287 0.226 0.000 0.927 422 K CB -1.344 31.245 32.500 0.148 0.000 0.713 422 K HN 0.264 nan 8.250 nan 0.000 0.443 423 P HA -0.148 nan 4.420 nan 0.000 0.219 423 P C 0.408 177.558 177.300 -0.250 0.000 1.146 423 P CA 1.325 64.358 63.100 -0.111 0.000 0.808 423 P CB -0.018 31.543 31.700 -0.231 0.000 0.779 424 H N -3.590 115.506 119.070 0.045 0.000 2.555 424 H HA 0.124 4.686 4.556 0.010 0.000 0.269 424 H C 0.626 175.714 175.328 -0.400 0.000 0.988 424 H CA 0.806 56.741 56.048 -0.188 0.000 1.178 424 H CB -0.544 29.046 29.762 -0.288 0.000 1.373 424 H HN 0.220 nan 8.280 nan 0.000 0.588 425 F N -1.019 119.020 119.950 0.149 0.000 2.915 425 F HA 0.131 4.663 4.527 0.009 0.000 0.347 425 F C 1.393 177.239 175.800 0.076 0.000 1.104 425 F CA -0.281 57.793 58.000 0.123 0.000 1.126 425 F CB 0.566 39.623 39.000 0.094 0.000 1.145 425 F HN 0.193 nan 8.300 nan 0.000 0.541 426 E N 0.047 120.371 120.200 0.207 0.000 2.502 426 E HA -0.011 4.345 4.350 0.010 0.000 0.194 426 E C 0.825 177.530 176.600 0.175 0.000 1.062 426 E CA 0.433 56.944 56.400 0.184 0.000 0.867 426 E CB -0.085 29.727 29.700 0.187 0.000 0.888 426 E HN 0.025 nan 8.360 nan 0.000 0.510 427 K N 1.028 121.480 120.400 0.087 0.000 2.437 427 K HA 0.265 4.591 4.320 0.010 0.000 0.198 427 K C 0.019 176.653 176.600 0.057 0.000 1.024 427 K CA 0.076 56.381 56.287 0.030 0.000 1.148 427 K CB 0.162 32.599 32.500 -0.104 0.000 0.860 427 K HN 0.240 nan 8.250 nan 0.000 0.515 428 L N 0.604 121.881 121.223 0.091 0.000 2.329 428 L HA 0.472 4.818 4.340 0.010 0.000 0.279 428 L C -0.465 176.409 176.870 0.006 0.000 1.014 428 L CA -1.108 53.774 54.840 0.070 0.000 0.814 428 L CB 2.095 44.224 42.059 0.116 0.000 1.257 428 L HN -0.329 nan 8.230 nan 0.000 0.424 429 V N 3.040 122.951 119.914 -0.004 0.000 2.709 429 V HA 0.464 4.590 4.120 0.010 0.000 0.308 429 V C -0.370 175.678 176.094 -0.077 0.000 1.062 429 V CA -0.675 61.575 62.300 -0.083 0.000 0.901 429 V CB 2.451 34.209 31.823 -0.108 0.000 1.003 429 V HN 0.692 nan 8.190 nan 0.000 0.425 430 R N 3.279 123.665 120.500 -0.190 0.000 2.294 430 R HA 0.627 4.972 4.340 0.010 0.000 0.319 430 R C -1.741 174.449 176.300 -0.184 0.000 0.984 430 R CA -0.318 55.730 56.100 -0.086 0.000 0.861 430 R CB 0.953 31.198 30.300 -0.091 0.000 1.104 430 R HN 0.538 nan 8.270 nan 0.000 0.451 431 F N 2.571 122.658 119.950 0.228 0.000 2.492 431 F HA 0.430 4.962 4.527 0.009 0.000 0.327 431 F C 0.202 176.265 175.800 0.438 0.000 1.079 431 F CA -0.694 57.489 58.000 0.304 0.000 0.967 431 F CB 1.631 40.809 39.000 0.298 0.000 1.169 431 F HN 0.409 nan 8.300 nan 0.000 0.472 432 C N 4.154 123.793 119.300 0.564 0.000 2.382 432 C HA 0.649 5.115 4.460 0.010 0.000 0.327 432 C C 0.286 175.441 174.990 0.274 0.000 1.250 432 C CA -0.710 58.535 59.018 0.377 0.000 1.707 432 C CB -0.645 27.279 27.740 0.307 0.000 2.272 432 C HN 0.832 nan 8.230 nan 0.000 0.506 433 F N 3.654 123.635 119.950 0.053 0.000 2.775 433 F HA 0.425 4.958 4.527 0.009 0.000 0.313 433 F C 0.010 175.775 175.800 -0.059 0.000 1.121 433 F CA -0.669 57.348 58.000 0.029 0.000 1.206 433 F CB -0.533 38.501 39.000 0.056 0.000 1.052 433 F HN 0.388 nan 8.300 nan 0.000 0.524 434 I N 3.165 123.516 120.570 -0.365 0.000 2.213 434 I HA 0.296 4.472 4.170 0.010 0.000 0.295 434 I C -0.868 175.146 176.117 -0.171 0.000 1.172 434 I CA 0.111 61.197 61.300 -0.357 0.000 1.443 434 I CB -0.551 36.936 38.000 -0.855 0.000 1.491 434 I HN 0.006 nan 8.210 nan 0.000 0.652 435 K N 6.296 126.691 120.400 -0.008 0.000 2.426 435 K HA 0.362 4.688 4.320 0.010 0.000 0.251 435 K C -0.755 175.874 176.600 0.047 0.000 0.941 435 K CA -0.775 55.532 56.287 0.033 0.000 0.808 435 K CB 1.898 34.456 32.500 0.095 0.000 1.265 435 K HN 0.431 nan 8.250 nan 0.000 0.432 436 K N 1.033 121.457 120.400 0.040 0.000 2.286 436 K HA 0.077 4.403 4.320 0.010 0.000 0.256 436 K C -0.071 176.562 176.600 0.054 0.000 0.999 436 K CA -0.047 56.265 56.287 0.042 0.000 0.908 436 K CB 0.517 33.037 32.500 0.034 0.000 0.981 436 K HN 0.282 nan 8.250 nan 0.000 0.500 437 D N 1.325 121.754 120.400 0.047 0.000 2.106 437 D HA -0.181 4.465 4.640 0.010 0.000 0.191 437 D C 1.920 178.250 176.300 0.050 0.000 0.997 437 D CA 2.137 56.165 54.000 0.048 0.000 0.834 437 D CB -0.557 40.267 40.800 0.039 0.000 0.956 437 D HN 0.682 nan 8.370 nan 0.000 0.448 438 S N 0.329 116.056 115.700 0.044 0.000 2.399 438 S HA -0.229 4.247 4.470 0.010 0.000 0.235 438 S C 2.085 176.717 174.600 0.053 0.000 1.063 438 S CA 2.063 60.290 58.200 0.044 0.000 1.070 438 S CB -0.942 62.282 63.200 0.040 0.000 0.904 438 S HN 0.354 nan 8.310 nan 0.000 0.456 439 T N 2.615 117.206 114.554 0.063 0.000 2.851 439 T HA 0.195 4.551 4.350 0.010 0.000 0.262 439 T C 1.820 176.574 174.700 0.090 0.000 1.043 439 T CA 0.884 63.030 62.100 0.076 0.000 1.140 439 T CB -0.420 68.502 68.868 0.089 0.000 0.872 439 T HN 0.278 nan 8.240 nan 0.000 0.446 440 L N 1.201 122.481 121.223 0.094 0.000 2.056 440 L HA -0.074 4.272 4.340 0.010 0.000 0.207 440 L C 2.491 179.419 176.870 0.097 0.000 1.078 440 L CA 1.059 55.965 54.840 0.110 0.000 0.749 440 L CB -0.810 41.309 42.059 0.101 0.000 0.901 440 L HN 0.113 nan 8.230 nan 0.000 0.433 441 D N 1.108 121.552 120.400 0.073 0.000 2.269 441 D HA -0.304 4.341 4.640 0.010 0.000 0.191 441 D C 2.183 178.521 176.300 0.063 0.000 1.007 441 D CA 2.054 56.092 54.000 0.063 0.000 0.855 441 D CB -0.360 40.469 40.800 0.048 0.000 0.979 441 D HN 0.353 nan 8.370 nan 0.000 0.452 442 A N 0.784 123.635 122.820 0.051 0.000 2.084 442 A HA -0.103 4.223 4.320 0.010 0.000 0.221 442 A C 2.273 179.871 177.584 0.025 0.000 1.161 442 A CA 2.533 54.590 52.037 0.033 0.000 0.653 442 A CB -0.614 18.402 19.000 0.028 0.000 0.802 442 A HN 0.306 nan 8.150 nan 0.000 0.457 443 A N -0.495 122.359 122.820 0.056 0.000 1.872 443 A HA -0.111 4.214 4.320 0.010 0.000 0.214 443 A C 1.920 179.559 177.584 0.092 0.000 1.187 443 A CA 1.364 53.425 52.037 0.040 0.000 0.614 443 A CB -0.514 18.582 19.000 0.161 0.000 0.826 443 A HN 0.573 nan 8.150 nan 0.000 0.442 444 E N -0.125 120.183 120.200 0.179 0.000 2.065 444 E HA -0.245 4.110 4.350 0.010 0.000 0.201 444 E C 1.896 178.584 176.600 0.147 0.000 1.016 444 E CA 1.529 58.053 56.400 0.206 0.000 0.818 444 E CB -0.231 29.551 29.700 0.136 0.000 0.749 444 E HN 0.546 nan 8.360 nan 0.000 0.453 445 E N 0.230 120.477 120.200 0.079 0.000 2.209 445 E HA -0.173 4.183 4.350 0.010 0.000 0.196 445 E C 2.088 178.714 176.600 0.043 0.000 0.993 445 E CA 0.793 57.226 56.400 0.055 0.000 0.819 445 E CB -0.239 29.478 29.700 0.028 0.000 0.745 445 E HN 0.423 nan 8.360 nan 0.000 0.477 446 I N -0.360 120.207 120.570 -0.006 0.000 2.400 446 I HA -0.165 4.011 4.170 0.010 0.000 0.248 446 I C 1.841 178.012 176.117 0.090 0.000 1.109 446 I CA 0.505 61.769 61.300 -0.060 0.000 1.425 446 I CB -0.115 37.767 38.000 -0.197 0.000 1.094 446 I HN -0.063 nan 8.210 nan 0.000 0.425 447 F N 0.697 120.825 119.950 0.296 0.000 2.186 447 F HA -0.110 4.423 4.527 0.010 0.000 0.299 447 F C 2.618 178.570 175.800 0.253 0.000 1.090 447 F CA 1.126 59.337 58.000 0.353 0.000 1.307 447 F CB -0.679 38.402 39.000 0.136 0.000 1.019 447 F HN -0.127 nan 8.300 nan 0.000 0.489 448 R N 0.056 120.751 120.500 0.325 0.000 2.096 448 R HA -0.079 4.267 4.340 0.010 0.000 0.235 448 R C 1.968 178.380 176.300 0.186 0.000 1.127 448 R CA 1.192 57.417 56.100 0.208 0.000 0.968 448 R CB -0.368 30.016 30.300 0.141 0.000 0.861 448 R HN 0.231 nan 8.270 nan 0.000 0.440 449 A N -0.356 122.567 122.820 0.173 0.000 2.275 449 A HA -0.059 4.266 4.320 0.010 0.000 0.212 449 A C 1.459 179.147 177.584 0.173 0.000 1.201 449 A CA -0.316 51.795 52.037 0.123 0.000 0.843 449 A CB -0.598 18.429 19.000 0.045 0.000 0.873 449 A HN 0.552 nan 8.150 nan 0.000 0.492 450 W N 1.795 123.145 121.300 0.084 0.000 2.333 450 W HA -0.122 4.544 4.660 0.010 0.000 0.316 450 W C 0.206 176.782 176.519 0.096 0.000 1.215 450 W CA 1.668 59.076 57.345 0.105 0.000 1.278 450 W CB -0.268 29.314 29.460 0.204 0.000 1.154 450 W HN 0.339 nan 8.180 nan 0.000 0.486 451 N N 0.000 118.936 118.700 0.393 0.000 1.763 451 N HA 0.000 4.746 4.740 0.010 0.000 0.220 451 N CA 0.000 53.218 53.050 0.281 0.000 0.885 451 N CB 0.000 38.631 38.487 0.239 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667