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 2ilp_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPXXGQM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXXPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFXXXXXXX XXXXXLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKLK 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.606 174.600 0.011 0.000 1.055 -9 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -9 S CB 0.000 63.204 63.200 0.006 0.000 0.593 -8 S N 2.493 118.201 115.700 0.013 0.000 2.503 -8 S HA 0.337 4.802 4.470 -0.007 0.000 0.215 -8 S C 1.396 176.013 174.600 0.027 0.000 1.003 -8 S CA 0.358 58.569 58.200 0.018 0.000 0.910 -8 S CB 0.288 63.498 63.200 0.016 0.000 0.790 -8 S HN 1.977 nan 8.310 nan 0.000 0.514 -7 G N 1.923 110.738 108.800 0.026 0.000 2.295 -7 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.287 -7 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.287 -7 G C 0.507 175.437 174.900 0.049 0.000 1.055 -7 G CA 0.359 45.480 45.100 0.036 0.000 0.922 -7 G HN 0.495 nan 8.290 nan 0.000 0.503 -6 L N -1.411 119.835 121.223 0.038 0.000 2.291 -6 L HA 0.068 4.404 4.340 -0.007 0.000 0.214 -6 L C 1.054 177.960 176.870 0.059 0.000 1.120 -6 L CA 0.906 55.774 54.840 0.046 0.000 0.799 -6 L CB 0.128 42.205 42.059 0.029 0.000 0.925 -6 L HN 0.257 nan 8.230 nan 0.000 0.446 -5 V N 0.149 120.092 119.914 0.048 0.000 2.384 -5 V HA 0.171 4.287 4.120 -0.007 0.000 0.257 -5 V C -1.308 174.824 176.094 0.063 0.000 0.969 -5 V CA -0.699 61.634 62.300 0.055 0.000 0.910 -5 V CB 0.642 32.468 31.823 0.004 0.000 1.150 -5 V HN 0.072 nan 8.190 nan 0.000 0.481 -4 P HA -0.012 nan 4.420 nan 0.000 0.221 -4 P C 0.383 177.711 177.300 0.046 0.000 1.150 -4 P CA 0.753 63.909 63.100 0.093 0.000 0.800 -4 P CB 0.584 32.398 31.700 0.189 0.000 0.787 -3 R N -0.310 120.241 120.500 0.084 0.000 2.532 -3 R HA 0.555 4.891 4.340 -0.007 0.000 0.297 -3 R C 0.204 176.543 176.300 0.066 0.000 0.984 -3 R CA -0.033 56.093 56.100 0.044 0.000 0.884 -3 R CB 2.093 32.412 30.300 0.032 0.000 1.182 -3 R HN 0.153 nan 8.270 nan 0.000 0.442 -2 G N 0.815 109.638 108.800 0.037 0.000 2.627 -2 G HA2 -0.301 3.654 3.960 -0.007 0.000 0.214 -2 G HA3 -0.301 3.654 3.960 -0.007 0.000 0.214 -2 G C 0.467 175.375 174.900 0.014 0.000 1.331 -2 G CA -0.081 45.046 45.100 0.045 0.000 0.891 -2 G HN 0.600 nan 8.290 nan 0.000 0.539 -1 S N -1.250 114.464 115.700 0.024 0.000 2.456 -1 S HA 0.375 4.841 4.470 -0.007 0.000 0.224 -1 S C 0.842 175.243 174.600 -0.331 0.000 1.035 -1 S CA 1.639 59.776 58.200 -0.105 0.000 0.940 -1 S CB 0.130 63.339 63.200 0.014 0.000 0.799 -1 S HN 1.058 nan 8.310 nan 0.000 0.508 0 H N -0.504 118.574 119.070 0.013 0.000 2.928 0 H HA 0.537 5.088 4.556 -0.008 0.000 0.371 0 H C -0.710 174.628 175.328 0.017 0.000 1.186 0 H CA -0.940 55.108 56.048 0.000 0.000 1.134 0 H CB 1.036 30.786 29.762 -0.021 0.000 1.824 0 H HN 0.070 nan 8.280 nan 0.000 0.554 1 M N 1.466 121.144 119.600 0.131 0.000 2.252 1 M HA -0.048 4.428 4.480 -0.007 0.000 0.329 1 M C 0.876 177.224 176.300 0.080 0.000 1.101 1 M CA 0.851 56.206 55.300 0.091 0.000 1.117 1 M CB 0.565 33.194 32.600 0.048 0.000 1.563 1 M HN 0.693 nan 8.290 nan 0.000 0.445 2 Q N 0.926 120.780 119.800 0.091 0.000 2.339 2 Q HA 0.006 4.342 4.340 -0.007 0.000 0.205 2 Q C 0.952 176.882 176.000 -0.116 0.000 0.925 2 Q CA 0.905 56.748 55.803 0.066 0.000 0.898 2 Q CB 0.436 29.312 28.738 0.231 0.000 1.013 2 Q HN 0.752 nan 8.270 nan 0.000 0.504 3 F N -0.089 119.653 119.950 -0.347 0.000 2.532 3 F HA 0.183 4.705 4.527 -0.008 0.000 0.278 3 F C 0.475 176.195 175.800 -0.134 0.000 0.975 3 F CA -0.117 57.596 58.000 -0.479 0.000 1.292 3 F CB 0.646 39.196 39.000 -0.750 0.000 1.112 3 F HN -0.361 nan 8.300 nan 0.000 0.703 4 V N 3.171 123.056 119.914 -0.048 0.000 2.555 4 V HA 0.036 4.152 4.120 -0.007 0.000 0.286 4 V C 0.690 176.684 176.094 -0.167 0.000 1.044 4 V CA -0.077 62.155 62.300 -0.114 0.000 1.026 4 V CB 0.819 32.639 31.823 -0.006 0.000 0.981 4 V HN 0.308 nan 8.190 nan 0.000 0.480 5 N N 3.143 121.705 118.700 -0.229 0.000 2.331 5 N HA 0.029 4.764 4.740 -0.007 0.000 0.180 5 N C 0.332 175.659 175.510 -0.305 0.000 1.019 5 N CA 0.949 53.844 53.050 -0.257 0.000 0.881 5 N CB 0.140 38.465 38.487 -0.271 0.000 0.972 5 N HN 0.639 nan 8.380 nan 0.000 0.435 6 K N -0.042 120.071 120.400 -0.478 0.000 2.532 6 K HA 0.267 4.583 4.320 -0.007 0.000 0.265 6 K C -0.955 175.251 176.600 -0.658 0.000 0.948 6 K CA -0.514 55.387 56.287 -0.644 0.000 0.842 6 K CB 2.147 34.038 32.500 -1.015 0.000 1.392 6 K HN -0.108 nan 8.250 nan 0.000 0.436 7 Q N 2.287 121.855 119.800 -0.387 0.000 2.553 7 Q HA 0.179 4.514 4.340 -0.007 0.000 0.221 7 Q C -0.861 175.033 176.000 -0.176 0.000 1.219 7 Q CA -0.186 55.486 55.803 -0.218 0.000 0.955 7 Q CB -0.155 28.527 28.738 -0.093 0.000 1.399 7 Q HN 0.244 nan 8.270 nan 0.000 0.551 8 F N 1.507 121.456 119.950 -0.000 0.000 2.471 8 F HA 0.088 4.611 4.527 -0.007 0.000 0.353 8 F C 0.998 176.784 175.800 -0.024 0.000 1.113 8 F CA -0.181 57.825 58.000 0.010 0.000 1.262 8 F CB 0.411 39.401 39.000 -0.016 0.000 1.146 8 F HN 0.307 nan 8.300 nan 0.000 0.578 9 N N 1.723 120.563 118.700 0.234 0.000 2.417 9 N HA 0.052 4.787 4.740 -0.007 0.000 0.300 9 N C 0.574 176.179 175.510 0.159 0.000 1.102 9 N CA -0.612 52.528 53.050 0.150 0.000 0.886 9 N CB 1.020 39.587 38.487 0.132 0.000 1.203 9 N HN 0.654 nan 8.380 nan 0.000 0.496 10 Y N 1.805 122.099 120.300 -0.011 0.000 2.241 10 Y HA -0.203 4.343 4.550 -0.008 0.000 0.286 10 Y C 1.939 177.976 175.900 0.228 0.000 1.166 10 Y CA 1.887 60.012 58.100 0.041 0.000 1.203 10 Y CB 0.260 38.725 38.460 0.009 0.000 0.977 10 Y HN 0.395 nan 8.280 nan 0.000 0.529 11 K N 1.092 121.583 120.400 0.152 0.000 2.444 11 K HA 0.027 4.342 4.320 -0.007 0.000 0.193 11 K C -0.685 175.953 176.600 0.063 0.000 1.024 11 K CA 0.112 56.449 56.287 0.083 0.000 1.077 11 K CB -0.501 32.078 32.500 0.131 0.000 0.833 11 K HN 0.168 nan 8.250 nan 0.000 0.517 12 D N 2.457 122.924 120.400 0.113 0.000 2.488 12 D HA 0.009 4.645 4.640 -0.007 0.000 0.238 12 D C -2.308 174.012 176.300 0.034 0.000 1.138 12 D CA -1.348 52.719 54.000 0.112 0.000 0.873 12 D CB 0.513 41.443 40.800 0.217 0.000 1.183 12 D HN 0.080 nan 8.370 nan 0.000 0.458 13 P HA -0.027 nan 4.420 nan 0.000 0.266 13 P C -0.186 177.087 177.300 -0.045 0.000 1.195 13 P CA -0.447 62.651 63.100 -0.004 0.000 0.768 13 P CB 0.403 32.112 31.700 0.015 0.000 0.838 14 V N 0.267 120.143 119.914 -0.064 0.000 2.872 14 V HA 0.145 4.261 4.120 -0.007 0.000 0.307 14 V C 0.840 176.910 176.094 -0.039 0.000 1.072 14 V CA 0.365 62.609 62.300 -0.092 0.000 1.148 14 V CB 0.156 31.962 31.823 -0.028 0.000 0.954 14 V HN 0.749 nan 8.190 nan 0.000 0.490 15 N N 0.864 119.538 118.700 -0.044 0.000 2.067 15 N HA 0.353 5.089 4.740 -0.007 0.000 0.227 15 N C 1.122 176.631 175.510 -0.001 0.000 1.348 15 N CA 0.469 53.511 53.050 -0.013 0.000 0.879 15 N CB 0.954 39.438 38.487 -0.005 0.000 1.109 15 N HN 1.605 nan 8.380 nan 0.000 0.501 16 G N -0.479 108.321 108.800 -0.000 0.000 2.179 16 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.260 16 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.260 16 G C 0.578 175.517 174.900 0.066 0.000 0.977 16 G CA 0.740 45.855 45.100 0.025 0.000 0.641 16 G HN 0.276 nan 8.290 nan 0.000 0.533 17 V N 0.479 120.425 119.914 0.052 0.000 2.950 17 V HA 0.237 4.353 4.120 -0.007 0.000 0.231 17 V C 1.799 177.894 176.094 0.002 0.000 1.205 17 V CA 2.084 64.414 62.300 0.050 0.000 1.239 17 V CB 0.421 32.251 31.823 0.010 0.000 1.050 17 V HN 0.475 nan 8.190 nan 0.000 0.498 18 D N -0.881 119.477 120.400 -0.071 0.000 2.500 18 D HA 0.235 4.870 4.640 -0.007 0.000 0.217 18 D C 0.122 176.219 176.300 -0.340 0.000 1.159 18 D CA 0.172 54.027 54.000 -0.242 0.000 0.828 18 D CB 0.337 41.107 40.800 -0.050 0.000 1.039 18 D HN 0.424 nan 8.370 nan 0.000 0.512 19 I N 0.771 121.203 120.570 -0.230 0.000 2.478 19 I HA 0.729 4.895 4.170 -0.007 0.000 0.287 19 I C -0.960 175.001 176.117 -0.259 0.000 1.042 19 I CA -0.989 60.045 61.300 -0.443 0.000 1.067 19 I CB 2.050 39.779 38.000 -0.452 0.000 1.233 19 I HN 0.093 nan 8.210 nan 0.000 0.431 20 A N 4.631 127.278 122.820 -0.288 0.000 2.612 20 A HA 0.698 5.013 4.320 -0.007 0.000 0.293 20 A C -1.913 175.463 177.584 -0.345 0.000 1.075 20 A CA -0.501 51.420 52.037 -0.192 0.000 0.680 20 A CB 1.039 20.018 19.000 -0.035 0.000 1.279 20 A HN 0.515 nan 8.150 nan 0.000 0.411 21 Y N 0.961 121.138 120.300 -0.206 0.000 2.377 21 Y HA 0.501 5.047 4.550 -0.007 0.000 0.330 21 Y C 0.814 176.548 175.900 -0.278 0.000 1.108 21 Y CA 0.742 58.712 58.100 -0.216 0.000 1.308 21 Y CB 0.890 39.241 38.460 -0.182 0.000 1.216 21 Y HN 0.663 nan 8.280 nan 0.000 0.518 22 I N 0.251 120.711 120.570 -0.184 0.000 2.892 22 I HA 0.744 4.910 4.170 -0.007 0.000 0.306 22 I C -1.577 174.389 176.117 -0.251 0.000 1.078 22 I CA -1.299 59.825 61.300 -0.294 0.000 1.032 22 I CB 2.754 40.496 38.000 -0.429 0.000 1.229 22 I HN 0.417 nan 8.210 nan 0.000 0.435 23 K N 4.542 124.784 120.400 -0.262 0.000 2.422 23 K HA 0.604 4.920 4.320 -0.007 0.000 0.251 23 K C -1.283 175.218 176.600 -0.166 0.000 0.933 23 K CA -0.633 55.534 56.287 -0.200 0.000 0.798 23 K CB 2.996 35.405 32.500 -0.153 0.000 1.238 23 K HN 0.536 nan 8.250 nan 0.000 0.428 24 I N 3.996 124.481 120.570 -0.143 0.000 2.337 24 I HA 0.173 4.339 4.170 -0.007 0.000 0.291 24 I C -1.818 174.196 176.117 -0.172 0.000 1.046 24 I CA -1.922 59.303 61.300 -0.125 0.000 1.324 24 I CB 0.375 38.319 38.000 -0.094 0.000 1.409 24 I HN 0.338 nan 8.210 nan 0.000 0.494 29 Q N 1.848 121.673 119.800 0.042 0.000 2.357 29 Q HA 0.606 4.942 4.340 -0.007 0.000 0.266 29 Q C 0.627 176.664 176.000 0.062 0.000 1.021 29 Q CA -0.793 55.032 55.803 0.037 0.000 0.784 29 Q CB 1.485 30.236 28.738 0.021 0.000 1.243 29 Q HN 0.689 nan 8.270 nan 0.000 0.465 30 M N 0.882 120.529 119.600 0.078 0.000 2.359 30 M HA 0.467 4.943 4.480 -0.007 0.000 0.322 30 M C -0.588 175.756 176.300 0.075 0.000 1.166 30 M CA -0.774 54.603 55.300 0.128 0.000 1.067 30 M CB 1.276 33.987 32.600 0.186 0.000 1.523 30 M HN 0.279 nan 8.290 nan 0.000 0.467 31 Q N 1.030 120.890 119.800 0.100 0.000 2.260 31 Q HA 0.520 4.856 4.340 -0.007 0.000 0.242 31 Q C -2.414 173.601 176.000 0.024 0.000 0.932 31 Q CA -1.597 54.239 55.803 0.053 0.000 0.891 31 Q CB 0.572 29.348 28.738 0.064 0.000 1.222 31 Q HN 0.491 nan 8.270 nan 0.000 0.453 32 P HA 0.028 nan 4.420 nan 0.000 0.269 32 P C -0.724 176.655 177.300 0.132 0.000 1.215 32 P CA -0.162 62.940 63.100 0.003 0.000 0.780 32 P CB 0.515 32.215 31.700 -0.001 0.000 0.898 33 V N -0.850 119.099 119.914 0.058 0.000 2.680 33 V HA 0.509 4.625 4.120 -0.007 0.000 0.309 33 V C -0.118 175.890 176.094 -0.143 0.000 1.052 33 V CA -1.291 61.044 62.300 0.058 0.000 0.908 33 V CB 1.797 33.548 31.823 -0.120 0.000 1.001 33 V HN 0.327 nan 8.190 nan 0.000 0.431 34 K N 2.491 122.656 120.400 -0.391 0.000 2.379 34 K HA 0.672 4.988 4.320 -0.007 0.000 0.284 34 K C -0.115 176.282 176.600 -0.339 0.000 1.044 34 K CA 0.374 56.163 56.287 -0.831 0.000 0.974 34 K CB 0.760 32.714 32.500 -0.911 0.000 0.962 34 K HN 1.193 nan 8.250 nan 0.000 0.474 35 A N 3.995 126.549 122.820 -0.444 0.000 2.469 35 A HA 0.749 5.065 4.320 -0.007 0.000 0.299 35 A C -1.613 175.738 177.584 -0.387 0.000 1.098 35 A CA -0.767 51.211 52.037 -0.098 0.000 0.737 35 A CB 0.766 19.800 19.000 0.055 0.000 1.312 35 A HN 0.583 nan 8.150 nan 0.000 0.414 36 F N 0.546 120.484 119.950 -0.021 0.000 2.518 36 F HA 0.473 4.995 4.527 -0.007 0.000 0.323 36 F C 0.332 175.784 175.800 -0.580 0.000 1.129 36 F CA -0.532 57.147 58.000 -0.535 0.000 0.920 36 F CB 2.383 40.886 39.000 -0.829 0.000 1.160 36 F HN 0.537 nan 8.300 nan 0.000 0.440 37 K N 4.909 124.775 120.400 -0.891 0.000 2.250 37 K HA 0.345 4.661 4.320 -0.007 0.000 0.280 37 K C 0.911 177.301 176.600 -0.351 0.000 1.098 37 K CA -0.153 55.440 56.287 -1.156 0.000 0.916 37 K CB 0.342 31.818 32.500 -1.708 0.000 1.209 37 K HN 0.868 nan 8.250 nan 0.000 0.461 38 I N 0.028 120.470 120.570 -0.213 0.000 3.030 38 I HA 0.160 4.325 4.170 -0.007 0.000 0.270 38 I C 0.323 176.314 176.117 -0.210 0.000 1.211 38 I CA 0.148 61.422 61.300 -0.043 0.000 1.479 38 I CB -0.052 37.888 38.000 -0.101 0.000 1.105 38 I HN 0.525 nan 8.210 nan 0.000 0.447 39 H N 0.146 118.963 119.070 -0.422 0.000 3.003 39 H HA 0.404 4.956 4.556 -0.008 0.000 0.327 39 H C -0.842 174.281 175.328 -0.342 0.000 1.353 39 H CA -0.812 54.933 56.048 -0.505 0.000 1.142 39 H CB 1.036 30.279 29.762 -0.866 0.000 1.864 39 H HN -0.056 nan 8.280 nan 0.000 0.529 40 N N 3.017 121.406 118.700 -0.518 0.000 2.292 40 N HA -0.029 4.707 4.740 -0.007 0.000 0.258 40 N C -0.152 175.366 175.510 0.014 0.000 1.261 40 N CA 0.830 53.747 53.050 -0.222 0.000 0.845 40 N CB 0.325 38.672 38.487 -0.234 0.000 1.064 40 N HN 0.567 nan 8.380 nan 0.000 0.471 41 K N -0.275 120.163 120.400 0.064 0.000 3.500 41 K HA -0.183 4.133 4.320 -0.007 0.000 0.313 41 K C -0.410 176.306 176.600 0.193 0.000 1.338 41 K CA 0.903 57.284 56.287 0.157 0.000 0.963 41 K CB -1.758 30.829 32.500 0.146 0.000 1.267 41 K HN 0.617 nan 8.250 nan 0.000 0.448 42 I N -0.195 120.447 120.570 0.119 0.000 2.512 42 I HA 0.366 4.532 4.170 -0.007 0.000 0.287 42 I C -0.539 175.583 176.117 0.008 0.000 1.069 42 I CA -0.732 60.634 61.300 0.109 0.000 1.056 42 I CB 1.260 39.285 38.000 0.043 0.000 1.229 42 I HN -0.097 nan 8.210 nan 0.000 0.429 43 W N 4.961 126.253 121.300 -0.013 0.000 2.799 43 W HA 0.709 5.365 4.660 -0.006 0.000 0.349 43 W C -0.814 175.734 176.519 0.048 0.000 1.100 43 W CA -0.731 56.611 57.345 -0.004 0.000 1.174 43 W CB 1.766 31.210 29.460 -0.027 0.000 1.427 43 W HN -0.023 nan 8.180 nan 0.000 0.547 44 V N 3.812 123.930 119.914 0.339 0.000 2.487 44 V HA 0.456 4.572 4.120 -0.007 0.000 0.298 44 V C -0.415 175.911 176.094 0.387 0.000 1.028 44 V CA -0.972 61.535 62.300 0.344 0.000 0.860 44 V CB 1.473 33.478 31.823 0.304 0.000 0.991 44 V HN 0.338 nan 8.190 nan 0.000 0.427 45 I N 6.469 127.242 120.570 0.339 0.000 2.405 45 I HA 0.335 4.501 4.170 -0.007 0.000 0.280 45 I C -2.318 173.899 176.117 0.168 0.000 1.027 45 I CA -1.849 59.608 61.300 0.262 0.000 1.161 45 I CB 2.114 40.225 38.000 0.184 0.000 1.300 45 I HN 0.435 nan 8.210 nan 0.000 0.463 46 P HA 0.148 nan 4.420 nan 0.000 0.225 46 P C -0.607 176.537 177.300 -0.261 0.000 1.768 46 P CA 0.293 63.245 63.100 -0.247 0.000 0.943 46 P CB -0.001 31.678 31.700 -0.034 0.000 1.936 47 E N 0.954 121.058 120.200 -0.160 0.000 2.367 47 E HA 0.337 4.682 4.350 -0.007 0.000 0.273 47 E C 0.055 176.643 176.600 -0.020 0.000 0.903 47 E CA -0.979 55.404 56.400 -0.029 0.000 0.764 47 E CB 1.782 31.612 29.700 0.216 0.000 1.252 47 E HN 0.060 nan 8.360 nan 0.000 0.446 48 R N 1.258 121.735 120.500 -0.037 0.000 2.570 48 R HA 0.025 4.361 4.340 -0.007 0.000 0.277 48 R C -0.014 176.309 176.300 0.039 0.000 1.039 48 R CA -0.080 56.015 56.100 -0.010 0.000 1.065 48 R CB -0.036 30.236 30.300 -0.048 0.000 0.964 48 R HN 0.415 nan 8.270 nan 0.000 0.428 49 D N 1.806 122.244 120.400 0.064 0.000 2.435 49 D HA 0.007 4.642 4.640 -0.007 0.000 0.230 49 D C 0.296 176.514 176.300 -0.138 0.000 1.215 49 D CA -0.066 53.990 54.000 0.093 0.000 0.947 49 D CB 0.343 41.245 40.800 0.169 0.000 1.048 49 D HN 0.490 nan 8.370 nan 0.000 0.512 50 T N 0.282 114.507 114.554 -0.548 0.000 3.223 50 T HA 0.178 4.523 4.350 -0.007 0.000 0.259 50 T C 0.870 175.195 174.700 -0.625 0.000 1.015 50 T CA -0.318 61.428 62.100 -0.590 0.000 0.908 50 T CB -0.431 68.065 68.868 -0.621 0.000 1.054 50 T HN 0.182 nan 8.240 nan 0.000 0.567 51 F N 1.235 121.209 119.950 0.040 0.000 2.577 51 F HA 0.190 4.712 4.527 -0.007 0.000 0.276 51 F C 2.702 178.543 175.800 0.069 0.000 1.032 51 F CA 0.450 58.482 58.000 0.054 0.000 1.297 51 F CB -0.599 38.444 39.000 0.071 0.000 1.061 51 F HN 0.248 nan 8.300 nan 0.000 0.680 52 T N -2.001 112.671 114.554 0.197 0.000 2.985 52 T HA -0.018 4.327 4.350 -0.007 0.000 0.266 52 T C 0.729 175.414 174.700 -0.025 0.000 1.076 52 T CA 0.704 62.813 62.100 0.016 0.000 1.135 52 T CB -0.322 68.384 68.868 -0.269 0.000 0.890 52 T HN 0.019 nan 8.240 nan 0.000 0.480 53 N N 2.021 120.722 118.700 0.002 0.000 2.443 53 N HA 0.337 5.072 4.740 -0.007 0.000 0.269 53 N C -2.097 173.425 175.510 0.021 0.000 0.985 53 N CA -2.502 50.547 53.050 -0.001 0.000 0.921 53 N CB 2.321 40.794 38.487 -0.023 0.000 1.195 53 N HN -0.057 nan 8.380 nan 0.000 0.492 54 P HA -0.065 nan 4.420 nan 0.000 0.220 54 P C 0.134 177.439 177.300 0.007 0.000 1.148 54 P CA 1.190 64.308 63.100 0.031 0.000 0.803 54 P CB 0.505 32.229 31.700 0.040 0.000 0.782 55 E N -0.188 120.013 120.200 0.002 0.000 2.489 55 E HA 0.011 4.356 4.350 -0.007 0.000 0.193 55 E C 0.140 176.731 176.600 -0.015 0.000 1.057 55 E CA 0.201 56.597 56.400 -0.006 0.000 0.866 55 E CB -0.030 29.668 29.700 -0.003 0.000 0.916 55 E HN 0.469 nan 8.360 nan 0.000 0.500 56 E N 0.000 120.187 120.200 -0.021 0.000 3.786 56 E HA 0.155 4.501 4.350 -0.007 0.000 0.215 56 E C 0.271 176.834 176.600 -0.062 0.000 1.188 56 E CA -0.297 56.084 56.400 -0.033 0.000 1.248 56 E CB 1.216 30.899 29.700 -0.028 0.000 1.260 56 E HN 0.154 nan 8.360 nan 0.000 0.426 57 G N 1.701 110.462 108.800 -0.065 0.000 3.189 57 G HA2 0.015 3.971 3.960 -0.007 0.000 0.225 57 G HA3 0.015 3.971 3.960 -0.007 0.000 0.225 57 G C 0.122 174.958 174.900 -0.107 0.000 1.159 57 G CA 0.068 45.108 45.100 -0.099 0.000 0.763 57 G HN 0.440 nan 8.290 nan 0.000 0.549 58 D N -1.724 118.627 120.400 -0.081 0.000 2.744 58 D HA 0.433 5.069 4.640 -0.007 0.000 0.304 58 D C 0.321 176.592 176.300 -0.048 0.000 1.179 58 D CA -0.847 53.112 54.000 -0.069 0.000 1.024 58 D CB 0.674 41.443 40.800 -0.052 0.000 1.453 58 D HN -0.105 nan 8.370 nan 0.000 0.529 59 L N -0.600 120.604 121.223 -0.032 0.000 3.069 59 L HA 0.359 4.695 4.340 -0.007 0.000 0.271 59 L C -0.120 176.765 176.870 0.026 0.000 1.201 59 L CA -0.503 54.339 54.840 0.002 0.000 1.015 59 L CB -0.184 41.873 42.059 -0.004 0.000 1.371 59 L HN 0.266 nan 8.230 nan 0.000 0.574 60 N N 2.027 120.714 118.700 -0.021 0.000 2.524 60 N HA 0.292 5.028 4.740 -0.007 0.000 0.283 60 N C -2.329 173.084 175.510 -0.162 0.000 1.142 60 N CA -1.246 51.758 53.050 -0.078 0.000 0.984 60 N CB 0.774 39.208 38.487 -0.087 0.000 1.155 60 N HN -0.098 nan 8.380 nan 0.000 0.467 61 P HA 0.116 nan 4.420 nan 0.000 0.266 61 P C -1.994 175.070 177.300 -0.392 0.000 1.195 61 P CA -0.571 62.024 63.100 -0.842 0.000 0.768 61 P CB -0.313 30.679 31.700 -1.181 0.000 0.838 70 V N 1.936 121.888 119.914 0.063 0.000 2.532 70 V HA 0.658 4.774 4.120 -0.007 0.000 0.294 70 V C -0.642 175.418 176.094 -0.056 0.000 1.036 70 V CA 0.148 62.465 62.300 0.028 0.000 0.876 70 V CB 1.539 33.403 31.823 0.068 0.000 1.012 70 V HN 0.684 nan 8.190 nan 0.000 0.432 71 S N 3.847 119.521 115.700 -0.043 0.000 2.579 71 S HA 0.879 5.344 4.470 -0.007 0.000 0.272 71 S C -1.566 172.979 174.600 -0.090 0.000 1.141 71 S CA -0.846 57.277 58.200 -0.130 0.000 0.843 71 S CB 2.683 65.841 63.200 -0.070 0.000 1.122 71 S HN 0.828 nan 8.310 nan 0.000 0.468 72 Y N 0.658 120.665 120.300 -0.489 0.000 2.433 72 Y HA 0.643 5.189 4.550 -0.007 0.000 0.337 72 Y C -2.322 173.195 175.900 -0.639 0.000 1.026 72 Y CA -1.012 56.837 58.100 -0.419 0.000 1.037 72 Y CB 1.373 39.588 38.460 -0.409 0.000 1.245 72 Y HN 0.816 nan 8.280 nan 0.000 0.443 73 Y N 4.138 123.918 120.300 -0.867 0.000 2.376 73 Y HA 0.523 5.069 4.550 -0.007 0.000 0.340 73 Y C -0.737 174.692 175.900 -0.786 0.000 0.965 73 Y CA -0.896 56.822 58.100 -0.638 0.000 1.078 73 Y CB 1.935 40.184 38.460 -0.351 0.000 1.193 73 Y HN 0.559 nan 8.280 nan 0.000 0.452 74 D N 0.606 120.816 120.400 -0.316 0.000 2.354 74 D HA 0.080 4.715 4.640 -0.007 0.000 0.230 74 D C 0.305 176.614 176.300 0.016 0.000 1.361 74 D CA -0.220 53.701 54.000 -0.131 0.000 0.992 74 D CB 1.056 41.825 40.800 -0.051 0.000 1.409 74 D HN 0.449 nan 8.370 nan 0.000 0.573 75 S N 1.306 117.016 115.700 0.016 0.000 2.474 75 S HA -0.153 4.312 4.470 -0.007 0.000 0.235 75 S C 1.641 176.267 174.600 0.044 0.000 0.997 75 S CA 1.532 59.748 58.200 0.027 0.000 0.949 75 S CB -0.457 62.745 63.200 0.004 0.000 0.766 75 S HN 0.523 nan 8.310 nan 0.000 0.517 76 T N -2.463 112.134 114.554 0.072 0.000 3.081 76 T HA 0.123 4.468 4.350 -0.007 0.000 0.255 76 T C 0.468 175.239 174.700 0.119 0.000 1.113 76 T CA -0.401 61.745 62.100 0.077 0.000 1.082 76 T CB -0.754 68.160 68.868 0.077 0.000 0.939 76 T HN 0.437 nan 8.240 nan 0.000 0.506 77 Y N 2.609 122.953 120.300 0.073 0.000 2.620 77 Y HA 0.356 4.902 4.550 -0.007 0.000 0.330 77 Y C 0.670 176.614 175.900 0.073 0.000 1.186 77 Y CA -1.713 56.462 58.100 0.126 0.000 1.467 77 Y CB 0.114 38.703 38.460 0.216 0.000 1.262 77 Y HN 0.160 nan 8.280 nan 0.000 0.550 78 L N 4.680 125.503 121.223 -0.666 0.000 3.730 78 L HA -0.271 4.065 4.340 -0.007 0.000 0.410 78 L C 0.837 177.517 176.870 -0.316 0.000 1.234 78 L CA 1.548 55.982 54.840 -0.676 0.000 0.911 78 L CB -1.971 39.482 42.059 -1.010 0.000 1.942 78 L HN 0.794 nan 8.230 nan 0.000 0.860 79 S N -3.806 111.787 115.700 -0.178 0.000 2.511 79 S HA 0.327 4.793 4.470 -0.007 0.000 0.214 79 S C 0.763 175.318 174.600 -0.076 0.000 0.997 79 S CA 0.363 58.506 58.200 -0.094 0.000 0.908 79 S CB 0.251 63.427 63.200 -0.039 0.000 0.803 79 S HN 0.793 nan 8.310 nan 0.000 0.504 80 T N -0.805 113.690 114.554 -0.098 0.000 2.918 80 T HA 0.499 4.844 4.350 -0.007 0.000 0.286 80 T C -0.029 174.585 174.700 -0.143 0.000 1.026 80 T CA -0.586 61.471 62.100 -0.072 0.000 1.031 80 T CB 1.502 70.351 68.868 -0.033 0.000 1.046 80 T HN -0.187 nan 8.240 nan 0.000 0.479 81 D N 1.301 121.646 120.400 -0.092 0.000 2.133 81 D HA -0.125 4.511 4.640 -0.007 0.000 0.195 81 D C 1.718 177.938 176.300 -0.133 0.000 0.997 81 D CA 1.289 55.209 54.000 -0.134 0.000 0.840 81 D CB -0.192 40.682 40.800 0.123 0.000 0.947 81 D HN 0.523 nan 8.370 nan 0.000 0.452 82 N N 0.669 119.341 118.700 -0.047 0.000 2.188 82 N HA -0.105 4.630 4.740 -0.007 0.000 0.184 82 N C 1.600 177.084 175.510 -0.043 0.000 1.018 82 N CA 0.677 53.715 53.050 -0.019 0.000 0.858 82 N CB -0.179 38.312 38.487 0.008 0.000 0.989 82 N HN 0.409 nan 8.380 nan 0.000 0.426 83 E N 0.640 120.798 120.200 -0.070 0.000 2.106 83 E HA -0.086 4.260 4.350 -0.007 0.000 0.192 83 E C 1.646 178.187 176.600 -0.097 0.000 0.984 83 E CA 0.855 57.221 56.400 -0.057 0.000 0.806 83 E CB 0.041 29.692 29.700 -0.082 0.000 0.750 83 E HN 0.381 nan 8.360 nan 0.000 0.458 84 K N 0.650 120.890 120.400 -0.267 0.000 2.097 84 K HA -0.152 4.163 4.320 -0.007 0.000 0.205 84 K C 1.808 178.292 176.600 -0.192 0.000 1.050 84 K CA 1.391 57.445 56.287 -0.389 0.000 0.938 84 K CB -0.056 31.844 32.500 -0.999 0.000 0.718 84 K HN 0.045 nan 8.250 nan 0.000 0.442 85 D N 1.097 121.420 120.400 -0.129 0.000 2.097 85 D HA -0.176 4.459 4.640 -0.007 0.000 0.195 85 D C 1.788 178.109 176.300 0.035 0.000 0.989 85 D CA 1.242 55.256 54.000 0.024 0.000 0.827 85 D CB -0.042 40.799 40.800 0.069 0.000 0.966 85 D HN 0.030 nan 8.370 nan 0.000 0.456 86 N N -1.395 117.325 118.700 0.033 0.000 2.166 86 N HA -0.205 4.531 4.740 -0.007 0.000 0.186 86 N C 1.594 177.148 175.510 0.075 0.000 1.019 86 N CA 1.019 54.095 53.050 0.043 0.000 0.856 86 N CB -0.369 38.139 38.487 0.034 0.000 0.993 86 N HN 0.332 nan 8.380 nan 0.000 0.426 87 Y N 0.276 120.573 120.300 -0.005 0.000 2.097 87 Y HA -0.219 4.327 4.550 -0.007 0.000 0.282 87 Y C 2.094 178.029 175.900 0.058 0.000 1.152 87 Y CA 1.478 59.604 58.100 0.043 0.000 1.136 87 Y CB -0.524 37.953 38.460 0.028 0.000 0.975 87 Y HN 0.134 nan 8.280 nan 0.000 0.498 88 L N 1.036 122.387 121.223 0.213 0.000 2.042 88 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 88 L C 2.128 179.025 176.870 0.046 0.000 1.076 88 L CA 1.984 56.881 54.840 0.096 0.000 0.749 88 L CB -0.726 41.291 42.059 -0.069 0.000 0.893 88 L HN 0.189 nan 8.230 nan 0.000 0.432 89 K N -1.172 119.247 120.400 0.032 0.000 2.103 89 K HA -0.027 4.289 4.320 -0.007 0.000 0.204 89 K C 2.002 178.606 176.600 0.008 0.000 1.052 89 K CA 0.994 57.297 56.287 0.027 0.000 0.945 89 K CB -0.579 31.934 32.500 0.021 0.000 0.722 89 K HN 0.511 nan 8.250 nan 0.000 0.443 90 G N 0.920 109.700 108.800 -0.033 0.000 2.404 90 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.215 90 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.215 90 G C 1.574 176.451 174.900 -0.038 0.000 1.174 90 G CA 0.577 45.631 45.100 -0.077 0.000 0.780 90 G HN 0.071 nan 8.290 nan 0.000 0.537 91 V N 0.969 120.861 119.914 -0.037 0.000 2.343 91 V HA -0.180 3.935 4.120 -0.007 0.000 0.247 91 V C 3.153 179.392 176.094 0.242 0.000 1.051 91 V CA 2.327 64.688 62.300 0.101 0.000 1.036 91 V CB -0.954 30.938 31.823 0.114 0.000 0.654 91 V HN 0.377 nan 8.190 nan 0.000 0.451 92 T N -0.454 114.207 114.554 0.178 0.000 2.635 92 T HA -0.316 4.030 4.350 -0.007 0.000 0.267 92 T C 1.982 176.787 174.700 0.176 0.000 1.040 92 T CA 2.132 64.343 62.100 0.186 0.000 1.156 92 T CB -0.261 68.675 68.868 0.113 0.000 0.863 92 T HN 0.407 nan 8.240 nan 0.000 0.430 93 K N 0.381 120.842 120.400 0.102 0.000 2.063 93 K HA -0.020 4.295 4.320 -0.007 0.000 0.208 93 K C 2.210 178.856 176.600 0.076 0.000 1.048 93 K CA 1.098 57.432 56.287 0.079 0.000 0.928 93 K CB -0.256 32.269 32.500 0.043 0.000 0.713 93 K HN 0.301 nan 8.250 nan 0.000 0.442 94 L N -0.433 120.813 121.223 0.039 0.000 2.093 94 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 94 L C 2.112 178.916 176.870 -0.110 0.000 1.085 94 L CA 0.878 55.682 54.840 -0.060 0.000 0.755 94 L CB -0.362 41.607 42.059 -0.150 0.000 0.904 94 L HN 0.135 nan 8.230 nan 0.000 0.435 95 F N 0.501 120.424 119.950 -0.045 0.000 2.134 95 F HA -0.197 4.325 4.527 -0.008 0.000 0.299 95 F C 2.704 178.495 175.800 -0.015 0.000 1.097 95 F CA 1.250 59.217 58.000 -0.056 0.000 1.264 95 F CB -0.169 38.858 39.000 0.045 0.000 1.001 95 F HN 0.042 nan 8.300 nan 0.000 0.479 96 E N -0.021 120.306 120.200 0.212 0.000 2.110 96 E HA -0.223 4.122 4.350 -0.007 0.000 0.193 96 E C 2.254 178.900 176.600 0.076 0.000 0.988 96 E CA 0.953 57.448 56.400 0.158 0.000 0.804 96 E CB -0.443 29.334 29.700 0.129 0.000 0.745 96 E HN 0.388 nan 8.360 nan 0.000 0.458 97 R N 0.679 121.194 120.500 0.024 0.000 2.075 97 R HA -0.050 4.285 4.340 -0.007 0.000 0.232 97 R C 2.475 178.852 176.300 0.128 0.000 1.126 97 R CA 0.953 57.042 56.100 -0.018 0.000 0.963 97 R CB -0.264 30.000 30.300 -0.059 0.000 0.858 97 R HN 0.081 nan 8.270 nan 0.000 0.435 98 I N -0.220 120.407 120.570 0.095 0.000 2.163 98 I HA -0.306 3.860 4.170 -0.007 0.000 0.243 98 I C 1.933 178.062 176.117 0.020 0.000 1.085 98 I CA 1.348 62.706 61.300 0.097 0.000 1.347 98 I CB -0.322 37.572 38.000 -0.176 0.000 1.044 98 I HN 0.249 nan 8.210 nan 0.000 0.408 99 Y N 1.341 121.566 120.300 -0.125 0.000 2.497 99 Y HA -0.206 4.340 4.550 -0.007 0.000 0.292 99 Y C 2.733 178.597 175.900 -0.059 0.000 1.137 99 Y CA 1.196 59.221 58.100 -0.125 0.000 1.285 99 Y CB -0.151 38.252 38.460 -0.095 0.000 0.991 99 Y HN 0.246 nan 8.280 nan 0.000 0.556 100 S N -1.433 114.260 115.700 -0.011 0.000 2.515 100 S HA -0.031 4.435 4.470 -0.007 0.000 0.231 100 S C 0.913 175.475 174.600 -0.063 0.000 0.987 100 S CA 0.337 58.484 58.200 -0.087 0.000 0.936 100 S CB -1.052 61.880 63.200 -0.446 0.000 0.766 100 S HN 0.381 nan 8.310 nan 0.000 0.528 101 T N -1.350 113.131 114.554 -0.121 0.000 2.902 101 T HA 0.425 4.771 4.350 -0.007 0.000 0.283 101 T C 0.414 174.937 174.700 -0.294 0.000 1.009 101 T CA -0.527 61.481 62.100 -0.153 0.000 1.051 101 T CB 1.591 70.282 68.868 -0.295 0.000 0.999 101 T HN -0.044 nan 8.240 nan 0.000 0.474 102 D N 0.421 120.688 120.400 -0.220 0.000 2.117 102 D HA -0.111 4.524 4.640 -0.007 0.000 0.197 102 D C 1.756 177.735 176.300 -0.534 0.000 0.987 102 D CA 0.820 54.650 54.000 -0.284 0.000 0.829 102 D CB -0.225 40.532 40.800 -0.072 0.000 0.961 102 D HN 0.460 nan 8.370 nan 0.000 0.460 103 L N 0.178 120.764 121.223 -1.062 0.000 2.042 103 L HA 0.020 4.356 4.340 -0.007 0.000 0.210 103 L C 2.266 178.703 176.870 -0.721 0.000 1.076 103 L CA 2.195 56.352 54.840 -1.138 0.000 0.749 103 L CB -0.947 39.904 42.059 -2.013 0.000 0.893 103 L HN 0.141 nan 8.230 nan 0.000 0.432 104 G N -1.157 107.337 108.800 -0.511 0.000 2.408 104 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.217 104 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.217 104 G C 1.729 176.439 174.900 -0.317 0.000 1.150 104 G CA 0.595 45.582 45.100 -0.188 0.000 0.776 104 G HN 0.367 nan 8.290 nan 0.000 0.542 105 R N -0.464 119.755 120.500 -0.467 0.000 2.081 105 R HA 0.051 4.386 4.340 -0.007 0.000 0.235 105 R C 2.707 178.866 176.300 -0.234 0.000 1.131 105 R CA 1.328 57.115 56.100 -0.523 0.000 0.960 105 R CB -0.367 29.509 30.300 -0.708 0.000 0.856 105 R HN 0.362 nan 8.270 nan 0.000 0.436 106 M N 0.250 119.706 119.600 -0.241 0.000 2.067 106 M HA -0.186 4.290 4.480 -0.007 0.000 0.260 106 M C 2.289 178.473 176.300 -0.194 0.000 1.069 106 M CA 1.448 56.680 55.300 -0.113 0.000 1.117 106 M CB -0.420 32.171 32.600 -0.015 0.000 1.334 106 M HN 0.116 nan 8.290 nan 0.000 0.407 107 L N 0.673 121.551 121.223 -0.575 0.000 2.012 107 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 107 L C 2.089 178.766 176.870 -0.321 0.000 1.073 107 L CA 1.895 56.226 54.840 -0.848 0.000 0.748 107 L CB -0.725 40.852 42.059 -0.805 0.000 0.891 107 L HN 0.263 nan 8.230 nan 0.000 0.431 108 L N -1.163 119.924 121.223 -0.228 0.000 2.083 108 L HA -0.199 4.137 4.340 -0.007 0.000 0.209 108 L C 2.342 179.246 176.870 0.057 0.000 1.083 108 L CA 1.620 56.383 54.840 -0.128 0.000 0.752 108 L CB -0.955 40.887 42.059 -0.362 0.000 0.899 108 L HN 0.311 nan 8.230 nan 0.000 0.433 109 T N -0.914 113.693 114.554 0.089 0.000 2.652 109 T HA -0.196 4.150 4.350 -0.007 0.000 0.267 109 T C 2.124 176.914 174.700 0.151 0.000 1.039 109 T CA 1.806 63.998 62.100 0.154 0.000 1.153 109 T CB -0.206 68.739 68.868 0.128 0.000 0.863 109 T HN 0.286 nan 8.240 nan 0.000 0.428 110 S N 1.071 116.849 115.700 0.130 0.000 2.370 110 S HA -0.035 4.431 4.470 -0.007 0.000 0.226 110 S C 2.056 176.838 174.600 0.304 0.000 1.033 110 S CA 0.966 59.294 58.200 0.214 0.000 1.011 110 S CB -0.473 62.857 63.200 0.217 0.000 0.852 110 S HN 0.400 nan 8.310 nan 0.000 0.457 111 I N 1.028 121.717 120.570 0.199 0.000 2.179 111 I HA -0.148 4.017 4.170 -0.007 0.000 0.242 111 I C 2.149 178.374 176.117 0.180 0.000 1.088 111 I CA 0.982 62.399 61.300 0.194 0.000 1.357 111 I CB -0.388 37.687 38.000 0.125 0.000 1.051 111 I HN 0.153 nan 8.210 nan 0.000 0.409 112 V N 0.668 120.698 119.914 0.193 0.000 2.427 112 V HA -0.202 3.914 4.120 -0.007 0.000 0.248 112 V C 2.445 178.618 176.094 0.131 0.000 1.051 112 V CA 1.514 63.929 62.300 0.192 0.000 1.048 112 V CB -0.763 31.220 31.823 0.266 0.000 0.666 112 V HN 0.363 nan 8.190 nan 0.000 0.456 113 R N 0.712 121.292 120.500 0.134 0.000 2.235 113 R HA 0.027 4.363 4.340 -0.007 0.000 0.213 113 R C 1.758 178.054 176.300 -0.006 0.000 1.059 113 R CA 0.870 57.017 56.100 0.079 0.000 0.997 113 R CB -0.746 29.628 30.300 0.123 0.000 0.884 113 R HN 0.521 nan 8.270 nan 0.000 0.462 114 G N 1.421 110.198 108.800 -0.038 0.000 3.455 114 G HA2 0.168 4.124 3.960 -0.007 0.000 0.250 114 G HA3 0.168 4.124 3.960 -0.007 0.000 0.250 114 G C 0.257 175.021 174.900 -0.227 0.000 1.071 114 G CA -0.436 44.408 45.100 -0.427 0.000 1.812 114 G HN 0.119 nan 8.290 nan 0.000 0.643 115 I N 1.269 121.795 120.570 -0.072 0.000 2.741 115 I HA 0.040 4.206 4.170 -0.007 0.000 0.288 115 I C -1.763 174.498 176.117 0.239 0.000 1.192 115 I CA -1.423 59.938 61.300 0.102 0.000 1.426 115 I CB 0.993 39.047 38.000 0.089 0.000 1.367 115 I HN 0.083 nan 8.210 nan 0.000 0.563 116 P HA -0.108 nan 4.420 nan 0.000 0.262 116 P C -0.350 177.190 177.300 0.399 0.000 1.182 116 P CA 0.023 63.291 63.100 0.280 0.000 0.761 116 P CB 0.237 32.081 31.700 0.241 0.000 0.795 117 F N 3.629 123.605 119.950 0.043 0.000 2.553 117 F HA 0.111 4.634 4.527 -0.007 0.000 0.356 117 F C -0.034 175.706 175.800 -0.100 0.000 1.142 117 F CA -0.321 57.441 58.000 -0.397 0.000 1.322 117 F CB 0.201 38.768 39.000 -0.721 0.000 1.126 117 F HN 0.342 nan 8.300 nan 0.000 0.599 118 W N 5.620 126.103 121.300 -1.360 0.000 1.606 118 W HA 0.360 5.015 4.660 -0.007 0.000 0.455 118 W C 0.907 176.761 176.519 -1.108 0.000 0.711 118 W CA -0.659 56.169 57.345 -0.862 0.000 1.876 118 W CB 0.311 29.499 29.460 -0.452 0.000 1.776 118 W HN 0.665 nan 8.180 nan 0.000 0.229 119 G N 0.004 108.470 108.800 -0.557 0.000 3.690 119 G HA2 0.209 4.165 3.960 -0.007 0.000 0.283 119 G HA3 0.209 4.165 3.960 -0.007 0.000 0.283 119 G C 1.241 176.150 174.900 0.014 0.000 1.057 119 G CA 0.104 45.087 45.100 -0.195 0.000 0.821 119 G HN 0.489 nan 8.290 nan 0.000 0.526 120 G N 0.022 108.776 108.800 -0.077 0.000 2.880 120 G HA2 0.174 4.130 3.960 -0.007 0.000 0.209 120 G HA3 0.174 4.130 3.960 -0.007 0.000 0.209 120 G C 0.787 175.703 174.900 0.027 0.000 1.157 120 G CA 0.379 45.471 45.100 -0.014 0.000 0.779 120 G HN 0.436 nan 8.290 nan 0.000 0.539 121 S N -0.055 115.655 115.700 0.017 0.000 2.565 121 S HA 0.346 4.812 4.470 -0.007 0.000 0.274 121 S C 1.713 176.351 174.600 0.063 0.000 1.309 121 S CA 0.267 58.488 58.200 0.035 0.000 1.043 121 S CB 1.107 64.326 63.200 0.032 0.000 0.939 121 S HN 0.298 nan 8.310 nan 0.000 0.504 122 T N 1.893 116.482 114.554 0.058 0.000 3.107 122 T HA 0.295 4.641 4.350 -0.007 0.000 0.249 122 T C 0.508 175.238 174.700 0.051 0.000 1.096 122 T CA -0.094 62.043 62.100 0.061 0.000 1.012 122 T CB -0.221 68.680 68.868 0.055 0.000 0.977 122 T HN 0.437 nan 8.240 nan 0.000 0.527 123 I N 4.329 124.926 120.570 0.046 0.000 2.312 123 I HA 0.198 4.363 4.170 -0.007 0.000 0.291 123 I C 1.146 177.293 176.117 0.050 0.000 1.031 123 I CA -0.947 60.378 61.300 0.042 0.000 1.293 123 I CB 1.077 39.099 38.000 0.036 0.000 1.403 123 I HN 0.350 nan 8.210 nan 0.000 0.484 124 D N 3.428 123.858 120.400 0.051 0.000 2.363 124 D HA -0.127 4.509 4.640 -0.007 0.000 0.220 124 D C 0.972 177.305 176.300 0.056 0.000 0.994 124 D CA 0.686 54.721 54.000 0.060 0.000 0.890 124 D CB 0.247 41.080 40.800 0.055 0.000 0.906 124 D HN 0.594 nan 8.370 nan 0.000 0.530 125 T N -2.675 111.907 114.554 0.047 0.000 3.092 125 T HA 0.147 4.493 4.350 -0.007 0.000 0.258 125 T C 0.380 175.108 174.700 0.047 0.000 1.031 125 T CA -0.616 61.509 62.100 0.042 0.000 0.925 125 T CB 0.391 69.278 68.868 0.031 0.000 1.036 125 T HN 0.168 nan 8.240 nan 0.000 0.544 126 E N 1.221 121.453 120.200 0.053 0.000 2.187 126 E HA 0.503 4.848 4.350 -0.007 0.000 0.268 126 E C -1.056 175.586 176.600 0.071 0.000 0.896 126 E CA -0.872 55.565 56.400 0.061 0.000 0.766 126 E CB 1.285 31.017 29.700 0.053 0.000 1.142 126 E HN 0.305 nan 8.360 nan 0.000 0.408 127 L N 4.206 125.492 121.223 0.106 0.000 2.292 127 L HA 0.491 4.827 4.340 -0.007 0.000 0.284 127 L C -0.045 176.984 176.870 0.265 0.000 1.065 127 L CA -0.365 54.569 54.840 0.157 0.000 0.806 127 L CB 1.158 43.329 42.059 0.187 0.000 1.175 127 L HN 0.516 nan 8.230 nan 0.000 0.431 128 K N 2.146 122.635 120.400 0.149 0.000 2.542 128 K HA 0.369 4.685 4.320 -0.007 0.000 0.259 128 K C -1.278 174.975 176.600 -0.580 0.000 0.932 128 K CA -0.632 55.578 56.287 -0.128 0.000 0.820 128 K CB 2.834 35.274 32.500 -0.101 0.000 1.345 128 K HN 0.274 nan 8.250 nan 0.000 0.432 129 V N 4.877 123.998 119.914 -1.322 0.000 2.963 129 V HA 0.214 4.330 4.120 -0.007 0.000 0.306 129 V C -0.063 175.705 176.094 -0.545 0.000 1.077 129 V CA 0.081 61.554 62.300 -1.378 0.000 1.124 129 V CB 0.530 31.555 31.823 -1.329 0.000 0.987 129 V HN 0.614 nan 8.190 nan 0.000 0.487 130 I N 5.399 125.773 120.570 -0.327 0.000 2.331 130 I HA 0.290 4.456 4.170 -0.007 0.000 0.292 130 I C 1.071 177.146 176.117 -0.071 0.000 0.998 130 I CA -0.434 60.808 61.300 -0.097 0.000 1.267 130 I CB 1.513 39.536 38.000 0.039 0.000 1.386 130 I HN 0.819 nan 8.210 nan 0.000 0.476 131 D N 3.025 123.395 120.400 -0.050 0.000 2.219 131 D HA -0.175 4.460 4.640 -0.007 0.000 0.205 131 D C 1.481 177.757 176.300 -0.040 0.000 0.970 131 D CA 1.395 55.358 54.000 -0.063 0.000 0.851 131 D CB -0.294 40.465 40.800 -0.068 0.000 0.943 131 D HN 0.621 nan 8.370 nan 0.000 0.488 132 T N -2.372 112.182 114.554 0.000 0.000 3.160 132 T HA 0.021 4.367 4.350 -0.007 0.000 0.257 132 T C 0.958 175.740 174.700 0.138 0.000 1.147 132 T CA -0.021 62.087 62.100 0.013 0.000 1.064 132 T CB -0.290 68.615 68.868 0.062 0.000 0.949 132 T HN -0.043 nan 8.240 nan 0.000 0.526 133 N N 0.582 119.347 118.700 0.109 0.000 2.276 133 N HA 0.247 4.983 4.740 -0.007 0.000 0.212 133 N C -0.507 175.060 175.510 0.096 0.000 1.127 133 N CA -0.165 52.969 53.050 0.139 0.000 0.834 133 N CB -0.001 38.566 38.487 0.133 0.000 1.014 133 N HN 0.451 nan 8.380 nan 0.000 0.491 134 C N 0.360 119.693 119.300 0.055 0.000 2.971 134 C HA 0.699 5.155 4.460 -0.007 0.000 0.310 134 C C 0.253 175.229 174.990 -0.023 0.000 1.285 134 C CA -1.202 57.822 59.018 0.011 0.000 1.593 134 C CB 1.414 29.143 27.740 -0.017 0.000 2.076 134 C HN 0.292 nan 8.230 nan 0.000 0.472 135 I N -0.105 120.406 120.570 -0.098 0.000 2.846 135 I HA 0.616 4.782 4.170 -0.007 0.000 0.307 135 I C -0.971 175.044 176.117 -0.169 0.000 1.053 135 I CA -0.483 60.715 61.300 -0.170 0.000 1.050 135 I CB 1.429 39.227 38.000 -0.337 0.000 1.239 135 I HN 0.415 nan 8.210 nan 0.000 0.439 136 N N 3.287 121.885 118.700 -0.170 0.000 2.457 136 N HA 0.391 5.126 4.740 -0.007 0.000 0.250 136 N C -0.935 174.411 175.510 -0.274 0.000 0.982 136 N CA -0.339 52.633 53.050 -0.130 0.000 0.941 136 N CB 1.966 40.446 38.487 -0.013 0.000 1.120 136 N HN 0.422 nan 8.380 nan 0.000 0.505 137 V N 3.960 123.739 119.914 -0.226 0.000 2.333 137 V HA 0.333 4.449 4.120 -0.007 0.000 0.274 137 V C 0.587 176.559 176.094 -0.202 0.000 1.028 137 V CA -0.765 61.384 62.300 -0.251 0.000 0.851 137 V CB 0.541 32.261 31.823 -0.172 0.000 1.000 137 V HN 0.433 nan 8.190 nan 0.000 0.456 138 I N 5.336 125.748 120.570 -0.263 0.000 2.496 138 I HA 0.195 4.361 4.170 -0.007 0.000 0.285 138 I C 0.573 176.648 176.117 -0.069 0.000 1.080 138 I CA 0.409 61.575 61.300 -0.222 0.000 1.404 138 I CB 0.658 38.507 38.000 -0.251 0.000 1.403 138 I HN 0.535 nan 8.210 nan 0.000 0.539 139 Q N 7.697 127.489 119.800 -0.013 0.000 2.222 139 Q HA 0.309 4.645 4.340 -0.007 0.000 0.252 139 Q C -1.706 174.301 176.000 0.013 0.000 0.926 139 Q CA -1.976 53.834 55.803 0.011 0.000 0.899 139 Q CB 0.534 29.289 28.738 0.029 0.000 1.250 139 Q HN 0.304 nan 8.270 nan 0.000 0.441 140 P HA -0.192 nan 4.420 nan 0.000 0.219 140 P C 0.509 177.816 177.300 0.011 0.000 1.144 140 P CA 1.487 64.593 63.100 0.010 0.000 0.806 140 P CB 0.250 31.956 31.700 0.010 0.000 0.771 141 D N -2.503 117.907 120.400 0.016 0.000 2.339 141 D HA 0.086 4.722 4.640 -0.007 0.000 0.217 141 D C 1.462 177.778 176.300 0.026 0.000 1.050 141 D CA 0.644 54.655 54.000 0.017 0.000 0.856 141 D CB -0.518 40.292 40.800 0.016 0.000 0.922 141 D HN 0.235 nan 8.370 nan 0.000 0.518 142 G N 0.274 109.097 108.800 0.039 0.000 2.254 142 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.225 142 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.225 142 G C 0.474 175.452 174.900 0.129 0.000 1.003 142 G CA 0.276 45.415 45.100 0.064 0.000 0.622 142 G HN 0.795 nan 8.290 nan 0.000 0.507 143 S N 0.321 116.087 115.700 0.110 0.000 2.600 143 S HA 0.702 5.167 4.470 -0.007 0.000 0.265 143 S C 0.019 174.791 174.600 0.286 0.000 1.325 143 S CA -0.326 57.965 58.200 0.151 0.000 1.002 143 S CB 1.209 64.453 63.200 0.074 0.000 0.921 143 S HN 0.468 nan 8.310 nan 0.000 0.554 144 Y N 0.200 120.485 120.300 -0.024 0.000 2.568 144 Y HA 0.685 5.230 4.550 -0.007 0.000 0.327 144 Y C 0.714 176.598 175.900 -0.026 0.000 1.163 144 Y CA -1.536 56.545 58.100 -0.031 0.000 1.219 144 Y CB 1.119 39.554 38.460 -0.042 0.000 1.308 144 Y HN 0.811 nan 8.280 nan 0.000 0.503 145 R N 0.288 120.869 120.500 0.134 0.000 2.574 145 R HA 0.484 4.820 4.340 -0.007 0.000 0.288 145 R C -1.080 175.250 176.300 0.049 0.000 1.004 145 R CA -0.486 55.660 56.100 0.076 0.000 0.895 145 R CB 1.582 31.913 30.300 0.052 0.000 1.191 145 R HN 0.697 nan 8.270 nan 0.000 0.444 146 S N 2.415 118.142 115.700 0.045 0.000 2.481 146 S HA 0.062 4.528 4.470 -0.007 0.000 0.276 146 S C -0.572 174.042 174.600 0.023 0.000 1.247 146 S CA -0.218 57.994 58.200 0.020 0.000 1.053 146 S CB 0.517 63.725 63.200 0.013 0.000 0.925 146 S HN 0.620 nan 8.310 nan 0.000 0.491 147 E N 4.056 124.255 120.200 -0.002 0.000 2.191 147 E HA 0.240 4.586 4.350 -0.007 0.000 0.263 147 E C -0.799 175.828 176.600 0.044 0.000 0.881 147 E CA -0.598 55.825 56.400 0.039 0.000 0.757 147 E CB 0.916 30.647 29.700 0.051 0.000 1.147 147 E HN 0.670 nan 8.360 nan 0.000 0.414 148 E N 3.835 124.096 120.200 0.103 0.000 2.392 148 E HA 0.248 4.594 4.350 -0.007 0.000 0.264 148 E C -0.209 176.477 176.600 0.144 0.000 1.024 148 E CA 0.135 56.613 56.400 0.130 0.000 0.903 148 E CB 0.775 30.597 29.700 0.204 0.000 0.963 148 E HN 0.407 nan 8.360 nan 0.000 0.432 149 L N -0.119 121.184 121.223 0.133 0.000 2.479 149 L HA 0.525 4.861 4.340 -0.007 0.000 0.255 149 L C -0.389 176.563 176.870 0.136 0.000 1.026 149 L CA -1.067 53.868 54.840 0.158 0.000 0.842 149 L CB 1.677 43.837 42.059 0.169 0.000 1.444 149 L HN 0.175 nan 8.230 nan 0.000 0.409 150 N N 0.342 119.125 118.700 0.139 0.000 2.454 150 N HA 0.341 5.077 4.740 -0.007 0.000 0.177 150 N C -0.567 174.999 175.510 0.092 0.000 1.049 150 N CA 0.518 53.641 53.050 0.121 0.000 0.887 150 N CB 0.633 39.195 38.487 0.125 0.000 1.095 150 N HN 0.523 nan 8.380 nan 0.000 0.446 151 L N 0.308 121.582 121.223 0.085 0.000 2.482 151 L HA 0.539 4.875 4.340 -0.007 0.000 0.263 151 L C -1.725 175.161 176.870 0.026 0.000 0.957 151 L CA -0.737 54.137 54.840 0.056 0.000 0.836 151 L CB 2.190 44.331 42.059 0.138 0.000 1.324 151 L HN -0.281 nan 8.230 nan 0.000 0.406 152 V N 5.701 125.552 119.914 -0.105 0.000 2.531 152 V HA 0.537 4.652 4.120 -0.007 0.000 0.301 152 V C -0.420 175.749 176.094 0.125 0.000 1.034 152 V CA -0.597 61.671 62.300 -0.053 0.000 0.865 152 V CB 1.834 33.424 31.823 -0.387 0.000 0.995 152 V HN 0.495 nan 8.190 nan 0.000 0.424 153 I N 6.021 126.745 120.570 0.258 0.000 2.315 153 I HA 0.513 4.679 4.170 -0.007 0.000 0.291 153 I C -0.091 176.281 176.117 0.425 0.000 1.006 153 I CA -0.117 61.405 61.300 0.371 0.000 1.265 153 I CB 1.110 39.376 38.000 0.443 0.000 1.387 153 I HN 0.532 nan 8.210 nan 0.000 0.475 154 I N 3.419 124.257 120.570 0.448 0.000 2.934 154 I HA 0.669 4.834 4.170 -0.007 0.000 0.306 154 I C 0.565 176.923 176.117 0.402 0.000 1.110 154 I CA -0.588 60.945 61.300 0.388 0.000 1.019 154 I CB 2.324 40.549 38.000 0.375 0.000 1.227 154 I HN 0.636 nan 8.210 nan 0.000 0.434 155 G N 4.709 113.623 108.800 0.191 0.000 2.636 155 G HA2 0.338 4.293 3.960 -0.007 0.000 0.246 155 G HA3 0.338 4.293 3.960 -0.007 0.000 0.246 155 G C -2.656 172.374 174.900 0.218 0.000 1.216 155 G CA -0.783 44.417 45.100 0.167 0.000 0.854 155 G HN 0.422 nan 8.290 nan 0.000 0.572 156 P HA 0.096 nan 4.420 nan 0.000 0.272 156 P C 0.453 177.789 177.300 0.060 0.000 1.240 156 P CA -0.275 62.897 63.100 0.120 0.000 0.791 156 P CB 1.319 33.035 31.700 0.027 0.000 0.978 157 S N 0.226 115.933 115.700 0.012 0.000 2.206 157 S HA 0.299 4.765 4.470 -0.007 0.000 0.233 157 S C 1.882 176.458 174.600 -0.039 0.000 1.255 157 S CA 0.409 58.599 58.200 -0.017 0.000 1.010 157 S CB -0.661 62.528 63.200 -0.019 0.000 0.970 157 S HN 0.457 nan 8.310 nan 0.000 0.437 158 A N 0.646 123.453 122.820 -0.022 0.000 1.883 158 A HA -0.041 4.275 4.320 -0.007 0.000 0.217 158 A C 0.977 178.452 177.584 -0.180 0.000 1.186 158 A CA 1.768 53.824 52.037 0.032 0.000 0.624 158 A CB -0.853 18.254 19.000 0.179 0.000 0.822 158 A HN 0.722 nan 8.150 nan 0.000 0.444 159 D N -0.475 119.723 120.400 -0.337 0.000 2.365 159 D HA 0.333 4.968 4.640 -0.007 0.000 0.237 159 D C 0.863 176.860 176.300 -0.504 0.000 1.190 159 D CA -0.227 53.338 54.000 -0.725 0.000 0.867 159 D CB 0.240 40.721 40.800 -0.531 0.000 1.050 159 D HN 0.314 nan 8.370 nan 0.000 0.491 160 I N 3.418 123.656 120.570 -0.553 0.000 2.394 160 I HA -0.183 3.983 4.170 -0.007 0.000 0.251 160 I C 1.843 177.599 176.117 -0.602 0.000 1.136 160 I CA 0.557 61.563 61.300 -0.489 0.000 1.425 160 I CB 0.048 37.663 38.000 -0.642 0.000 1.079 160 I HN 0.431 nan 8.210 nan 0.000 0.425 161 I N 0.162 120.343 120.570 -0.648 0.000 3.875 161 I HA 0.019 4.184 4.170 -0.007 0.000 0.329 161 I C 0.942 176.473 176.117 -0.976 0.000 1.295 161 I CA 0.249 61.035 61.300 -0.856 0.000 1.129 161 I CB -0.122 37.578 38.000 -0.500 0.000 1.008 161 I HN 0.022 nan 8.210 nan 0.000 0.413 162 Q N 1.139 120.540 119.800 -0.664 0.000 2.678 162 Q HA 0.211 4.547 4.340 -0.007 0.000 0.222 162 Q C -1.058 174.750 176.000 -0.319 0.000 1.281 162 Q CA -0.172 55.377 55.803 -0.424 0.000 0.994 162 Q CB -0.596 27.996 28.738 -0.244 0.000 1.452 162 Q HN 0.158 nan 8.270 nan 0.000 0.570 163 F N 2.019 121.971 119.950 0.003 0.000 2.471 163 F HA 0.343 4.866 4.527 -0.006 0.000 0.353 163 F C 0.942 176.815 175.800 0.122 0.000 1.113 163 F CA -0.148 57.923 58.000 0.118 0.000 1.262 163 F CB 0.543 39.654 39.000 0.186 0.000 1.146 163 F HN 0.501 nan 8.300 nan 0.000 0.578 164 E N 0.757 121.160 120.200 0.338 0.000 2.416 164 E HA 0.480 4.825 4.350 -0.007 0.000 0.280 164 E C -2.126 174.601 176.600 0.212 0.000 1.055 164 E CA -1.137 55.398 56.400 0.226 0.000 0.825 164 E CB 1.548 31.318 29.700 0.117 0.000 1.312 164 E HN 0.623 nan 8.360 nan 0.000 0.452 165 C N 2.438 121.814 119.300 0.127 0.000 2.322 165 C HA 0.728 5.184 4.460 -0.007 0.000 0.324 165 C C -0.950 174.085 174.990 0.074 0.000 1.249 165 C CA -0.144 58.953 59.018 0.131 0.000 1.453 165 C CB -0.374 27.455 27.740 0.148 0.000 2.145 165 C HN 0.719 nan 8.230 nan 0.000 0.466 166 K N 3.860 124.324 120.400 0.107 0.000 2.466 166 K HA 0.919 5.235 4.320 -0.007 0.000 0.260 166 K C -1.048 175.592 176.600 0.066 0.000 1.011 166 K CA -0.323 55.991 56.287 0.045 0.000 0.871 166 K CB 1.934 34.423 32.500 -0.018 0.000 1.404 166 K HN 0.744 nan 8.250 nan 0.000 0.450 167 S N -0.281 115.399 115.700 -0.033 0.000 2.615 167 S HA 0.541 5.006 4.470 -0.007 0.000 0.269 167 S C -1.175 173.334 174.600 -0.151 0.000 1.161 167 S CA -1.018 57.172 58.200 -0.017 0.000 0.817 167 S CB 0.334 63.639 63.200 0.175 0.000 1.131 167 S HN 0.405 nan 8.310 nan 0.000 0.467 168 F N 1.692 121.709 119.950 0.111 0.000 2.427 168 F HA 0.602 5.125 4.527 -0.007 0.000 0.352 168 F C 1.426 177.290 175.800 0.107 0.000 1.100 168 F CA 0.546 58.588 58.000 0.071 0.000 1.191 168 F CB 0.831 39.861 39.000 0.050 0.000 1.128 168 F HN 0.955 nan 8.300 nan 0.000 0.533 169 G N 1.726 110.678 108.800 0.253 0.000 2.562 169 G HA2 0.151 4.107 3.960 -0.007 0.000 0.275 169 G HA3 0.151 4.107 3.960 -0.007 0.000 0.275 169 G C -1.206 173.833 174.900 0.231 0.000 1.196 169 G CA -0.332 44.893 45.100 0.209 0.000 0.908 169 G HN 0.676 nan 8.290 nan 0.000 0.524 170 H N -0.236 118.901 119.070 0.113 0.000 2.533 170 H HA 0.213 4.764 4.556 -0.007 0.000 0.343 170 H C 0.868 176.238 175.328 0.069 0.000 1.160 170 H CA -0.389 55.712 56.048 0.089 0.000 1.218 170 H CB 2.075 31.891 29.762 0.090 0.000 1.566 170 H HN 0.540 nan 8.280 nan 0.000 0.522 171 E N 1.986 122.014 120.200 -0.286 0.000 2.118 171 E HA -0.148 4.198 4.350 -0.007 0.000 0.195 171 E C 1.828 178.456 176.600 0.046 0.000 0.992 171 E CA 1.978 58.309 56.400 -0.115 0.000 0.804 171 E CB 0.172 29.759 29.700 -0.187 0.000 0.741 171 E HN 0.513 nan 8.360 nan 0.000 0.458 172 V N -2.824 117.216 119.914 0.211 0.000 3.219 172 V HA 0.257 4.372 4.120 -0.007 0.000 0.240 172 V C 0.678 176.894 176.094 0.203 0.000 1.222 172 V CA -0.259 62.163 62.300 0.203 0.000 1.181 172 V CB -0.219 31.708 31.823 0.174 0.000 0.941 172 V HN 0.002 nan 8.190 nan 0.000 0.471 173 L N 2.426 123.823 121.223 0.290 0.000 2.371 173 L HA 0.436 4.772 4.340 -0.007 0.000 0.272 173 L C -0.318 176.596 176.870 0.073 0.000 1.124 173 L CA -0.019 54.838 54.840 0.029 0.000 0.816 173 L CB 0.491 42.396 42.059 -0.257 0.000 1.129 173 L HN 0.267 nan 8.230 nan 0.000 0.448 174 N N 2.741 121.460 118.700 0.033 0.000 2.949 174 N HA 0.249 4.985 4.740 -0.007 0.000 0.243 174 N C 0.858 176.417 175.510 0.081 0.000 1.113 174 N CA -0.259 52.844 53.050 0.089 0.000 0.980 174 N CB 0.746 39.305 38.487 0.119 0.000 1.256 174 N HN 0.549 nan 8.380 nan 0.000 0.508 175 L N 0.046 121.327 121.223 0.097 0.000 2.191 175 L HA -0.141 4.194 4.340 -0.007 0.000 0.212 175 L C 2.297 179.278 176.870 0.185 0.000 1.103 175 L CA 1.123 56.039 54.840 0.127 0.000 0.769 175 L CB -0.550 41.620 42.059 0.185 0.000 0.908 175 L HN 0.594 nan 8.230 nan 0.000 0.438 176 T N -3.639 111.024 114.554 0.181 0.000 3.129 176 T HA 0.027 4.373 4.350 -0.007 0.000 0.251 176 T C 1.453 176.276 174.700 0.205 0.000 1.117 176 T CA 0.129 62.343 62.100 0.190 0.000 1.034 176 T CB 0.039 69.008 68.868 0.167 0.000 0.968 176 T HN 0.317 nan 8.240 nan 0.000 0.526 177 R N 0.919 121.571 120.500 0.253 0.000 2.569 177 R HA 0.231 4.567 4.340 -0.007 0.000 0.422 177 R C 0.379 177.009 176.300 0.550 0.000 0.980 177 R CA 0.043 56.397 56.100 0.424 0.000 1.164 177 R CB 0.324 30.857 30.300 0.389 0.000 1.520 177 R HN 0.408 nan 8.270 nan 0.000 0.567 178 N N -0.646 118.253 118.700 0.332 0.000 2.241 178 N HA 0.070 4.806 4.740 -0.007 0.000 0.238 178 N C 0.915 176.579 175.510 0.255 0.000 1.244 178 N CA 0.475 53.656 53.050 0.218 0.000 0.880 178 N CB 1.117 39.545 38.487 -0.098 0.000 1.179 178 N HN 0.175 nan 8.380 nan 0.000 0.513 179 G N 0.298 109.334 108.800 0.393 0.000 2.234 179 G HA2 -0.405 3.550 3.960 -0.007 0.000 0.260 179 G HA3 -0.405 3.550 3.960 -0.007 0.000 0.260 179 G C 0.545 175.661 174.900 0.360 0.000 0.987 179 G CA 0.656 46.008 45.100 0.419 0.000 0.625 179 G HN 0.308 nan 8.290 nan 0.000 0.532 180 Y N 0.909 121.275 120.300 0.109 0.000 2.184 180 Y HA 0.354 4.900 4.550 -0.007 0.000 0.290 180 Y C 2.276 178.299 175.900 0.204 0.000 1.129 180 Y CA 1.581 59.773 58.100 0.153 0.000 1.144 180 Y CB -0.779 37.793 38.460 0.186 0.000 0.995 180 Y HN 1.440 nan 8.280 nan 0.000 0.513 181 G N -0.372 108.644 108.800 0.359 0.000 2.746 181 G HA2 0.125 4.080 3.960 -0.007 0.000 0.685 181 G HA3 0.125 4.080 3.960 -0.007 0.000 0.685 181 G C -0.544 174.509 174.900 0.255 0.000 1.350 181 G CA -0.335 44.916 45.100 0.252 0.000 0.837 181 G HN 0.833 nan 8.290 nan 0.000 0.564 182 S N -1.581 114.250 115.700 0.220 0.000 2.565 182 S HA 0.766 5.232 4.470 -0.007 0.000 0.269 182 S C -0.294 174.438 174.600 0.220 0.000 1.153 182 S CA 0.070 58.409 58.200 0.231 0.000 0.835 182 S CB 1.614 64.963 63.200 0.249 0.000 1.122 182 S HN 1.642 nan 8.310 nan 0.000 0.462 183 T N 3.296 117.995 114.554 0.242 0.000 2.871 183 T HA 0.186 4.532 4.350 -0.007 0.000 0.296 183 T C -0.341 174.514 174.700 0.259 0.000 0.998 183 T CA 0.161 62.392 62.100 0.217 0.000 1.162 183 T CB -0.039 68.969 68.868 0.234 0.000 0.947 183 T HN 0.468 nan 8.240 nan 0.000 0.536 184 Q N 2.234 122.121 119.800 0.146 0.000 2.256 184 Q HA 0.353 4.688 4.340 -0.007 0.000 0.257 184 Q C -1.098 174.939 176.000 0.061 0.000 0.936 184 Q CA -0.405 55.504 55.803 0.175 0.000 0.903 184 Q CB 1.517 30.345 28.738 0.149 0.000 1.263 184 Q HN 0.646 nan 8.270 nan 0.000 0.440 185 Y N 1.593 121.966 120.300 0.122 0.000 2.328 185 Y HA 0.429 4.975 4.550 -0.007 0.000 0.333 185 Y C 0.153 176.144 175.900 0.152 0.000 0.958 185 Y CA -0.490 57.694 58.100 0.140 0.000 1.167 185 Y CB 1.136 39.652 38.460 0.093 0.000 1.151 185 Y HN 0.423 nan 8.280 nan 0.000 0.470 186 I N 4.920 125.663 120.570 0.288 0.000 2.307 186 I HA 0.352 4.518 4.170 -0.007 0.000 0.289 186 I C -0.037 176.305 176.117 0.376 0.000 1.021 186 I CA -0.661 60.816 61.300 0.295 0.000 1.224 186 I CB 0.741 38.883 38.000 0.238 0.000 1.376 186 I HN 0.446 nan 8.210 nan 0.000 0.470 187 R N 6.124 126.841 120.500 0.362 0.000 2.296 187 R HA 0.412 4.747 4.340 -0.007 0.000 0.323 187 R C -1.049 175.588 176.300 0.562 0.000 1.067 187 R CA 0.094 56.426 56.100 0.386 0.000 0.946 187 R CB 0.478 30.932 30.300 0.256 0.000 0.991 187 R HN 0.435 nan 8.270 nan 0.000 0.448 188 F N 0.988 121.202 119.950 0.440 0.000 2.650 188 F HA 0.309 4.832 4.527 -0.007 0.000 0.310 188 F C -1.270 174.879 175.800 0.582 0.000 1.112 188 F CA -0.563 57.759 58.000 0.537 0.000 0.986 188 F CB 2.117 41.307 39.000 0.317 0.000 1.285 188 F HN 0.338 nan 8.300 nan 0.000 0.440 189 S N 5.785 121.268 115.700 -0.363 0.000 2.561 189 S HA 0.558 5.023 4.470 -0.007 0.000 0.303 189 S C -2.357 171.758 174.600 -0.808 0.000 1.110 189 S CA -1.607 56.476 58.200 -0.195 0.000 1.034 189 S CB 1.863 65.241 63.200 0.297 0.000 1.010 189 S HN 0.514 nan 8.310 nan 0.000 0.482 190 P HA 0.203 nan 4.420 nan 0.000 0.249 190 P C -0.081 177.127 177.300 -0.154 0.000 1.229 190 P CA 0.300 63.237 63.100 -0.272 0.000 0.788 190 P CB 0.168 31.776 31.700 -0.152 0.000 1.072 191 D N -0.959 119.388 120.400 -0.087 0.000 2.369 191 D HA 0.165 4.800 4.640 -0.007 0.000 0.211 191 D C 0.103 176.045 176.300 -0.596 0.000 1.077 191 D CA 0.481 54.323 54.000 -0.264 0.000 0.842 191 D CB 0.249 40.930 40.800 -0.199 0.000 0.947 191 D HN 0.195 nan 8.370 nan 0.000 0.509 192 F N -0.638 119.276 119.950 -0.060 0.000 2.626 192 F HA 0.431 4.954 4.527 -0.007 0.000 0.311 192 F C 0.438 176.325 175.800 0.146 0.000 1.088 192 F CA -0.769 57.231 58.000 0.000 0.000 0.949 192 F CB 2.385 41.328 39.000 -0.095 0.000 1.322 192 F HN -0.441 nan 8.300 nan 0.000 0.461 193 T N 0.871 115.680 114.554 0.425 0.000 2.681 193 T HA 0.745 5.091 4.350 -0.007 0.000 0.296 193 T C -1.848 173.151 174.700 0.498 0.000 1.157 193 T CA -0.563 61.796 62.100 0.431 0.000 1.025 193 T CB 1.094 70.122 68.868 0.266 0.000 1.441 193 T HN 0.460 nan 8.240 nan 0.000 0.504 194 F N -0.735 119.415 119.950 0.333 0.000 2.611 194 F HA 0.908 5.431 4.527 -0.007 0.000 0.324 194 F C 0.133 176.158 175.800 0.375 0.000 1.061 194 F CA -1.098 57.072 58.000 0.283 0.000 0.954 194 F CB 0.924 39.991 39.000 0.112 0.000 1.301 194 F HN 0.697 nan 8.300 nan 0.000 0.482 195 G N 0.423 109.530 108.800 0.513 0.000 2.462 195 G HA2 0.642 4.598 3.960 -0.007 0.000 0.319 195 G HA3 0.642 4.598 3.960 -0.007 0.000 0.319 195 G C -1.758 173.423 174.900 0.469 0.000 1.171 195 G CA -0.804 44.525 45.100 0.381 0.000 0.920 195 G HN 0.941 nan 8.290 nan 0.000 0.499 196 F N -1.685 118.383 119.950 0.196 0.000 2.662 196 F HA 0.784 5.307 4.527 -0.008 0.000 0.312 196 F C -0.861 175.048 175.800 0.182 0.000 1.113 196 F CA -1.496 56.634 58.000 0.216 0.000 0.951 196 F CB 1.971 41.102 39.000 0.218 0.000 1.344 196 F HN 0.556 nan 8.300 nan 0.000 0.462 197 E N 1.202 121.580 120.200 0.297 0.000 2.222 197 E HA 0.278 4.624 4.350 -0.007 0.000 0.267 197 E C -1.088 175.689 176.600 0.295 0.000 0.884 197 E CA -0.721 55.789 56.400 0.183 0.000 0.764 197 E CB 1.538 31.306 29.700 0.114 0.000 1.169 197 E HN 0.609 nan 8.360 nan 0.000 0.413 198 E N 1.339 121.710 120.200 0.286 0.000 2.373 198 E HA 0.054 4.399 4.350 -0.007 0.000 0.263 198 E C -0.286 176.414 176.600 0.166 0.000 1.073 198 E CA -0.074 56.478 56.400 0.254 0.000 0.894 198 E CB 1.509 31.368 29.700 0.265 0.000 1.008 198 E HN 0.482 nan 8.360 nan 0.000 0.420 199 S N 1.068 116.848 115.700 0.134 0.000 2.550 199 S HA -0.070 4.396 4.470 -0.007 0.000 0.285 199 S C 1.683 176.334 174.600 0.086 0.000 1.326 199 S CA -0.259 57.998 58.200 0.096 0.000 1.037 199 S CB 0.241 63.488 63.200 0.078 0.000 0.838 199 S HN 0.462 nan 8.310 nan 0.000 0.519 200 L N 2.028 123.291 121.223 0.066 0.000 2.187 200 L HA 0.001 4.337 4.340 -0.007 0.000 0.213 200 L C 0.761 177.663 176.870 0.053 0.000 1.100 200 L CA 1.105 55.978 54.840 0.055 0.000 0.765 200 L CB -0.152 41.932 42.059 0.042 0.000 0.904 200 L HN 0.592 nan 8.230 nan 0.000 0.437 201 E N -0.105 120.126 120.200 0.052 0.000 2.199 201 E HA 0.397 4.743 4.350 -0.007 0.000 0.265 201 E C -1.124 175.509 176.600 0.054 0.000 0.882 201 E CA -0.282 56.147 56.400 0.048 0.000 0.759 201 E CB 2.840 32.562 29.700 0.037 0.000 1.148 201 E HN -0.269 nan 8.360 nan 0.000 0.412 202 V N 3.619 123.568 119.914 0.058 0.000 2.325 202 V HA 0.078 4.193 4.120 -0.007 0.000 0.280 202 V C 0.343 176.468 176.094 0.052 0.000 1.016 202 V CA -0.550 61.787 62.300 0.061 0.000 0.818 202 V CB 1.400 33.273 31.823 0.082 0.000 1.019 202 V HN 0.488 nan 8.190 nan 0.000 0.434 203 D N 2.165 122.590 120.400 0.040 0.000 2.178 203 D HA -0.120 4.516 4.640 -0.007 0.000 0.202 203 D C 2.197 178.517 176.300 0.034 0.000 0.974 203 D CA 1.865 55.884 54.000 0.032 0.000 0.841 203 D CB 0.157 40.970 40.800 0.022 0.000 0.953 203 D HN 0.726 nan 8.370 nan 0.000 0.478 204 T N -2.425 112.154 114.554 0.042 0.000 3.043 204 T HA -0.050 4.296 4.350 -0.007 0.000 0.263 204 T C 0.766 175.498 174.700 0.055 0.000 1.094 204 T CA 0.218 62.345 62.100 0.045 0.000 1.127 204 T CB 0.188 69.088 68.868 0.054 0.000 0.905 204 T HN -0.103 nan 8.240 nan 0.000 0.490 205 N N 1.177 119.917 118.700 0.068 0.000 2.793 205 N HA 0.259 4.995 4.740 -0.007 0.000 0.251 205 N C -2.711 172.844 175.510 0.075 0.000 1.308 205 N CA -1.860 51.231 53.050 0.070 0.000 0.781 205 N CB 1.875 40.419 38.487 0.094 0.000 1.439 205 N HN -0.123 nan 8.380 nan 0.000 0.562 206 P HA -0.083 nan 4.420 nan 0.000 0.223 206 P C 1.467 178.807 177.300 0.067 0.000 1.144 206 P CA 0.654 63.788 63.100 0.057 0.000 0.783 206 P CB 0.616 32.340 31.700 0.040 0.000 0.771 207 L N -1.146 120.120 121.223 0.072 0.000 2.201 207 L HA -0.088 4.248 4.340 -0.007 0.000 0.212 207 L C 2.431 179.372 176.870 0.119 0.000 1.105 207 L CA 0.964 55.851 54.840 0.078 0.000 0.775 207 L CB -0.771 41.330 42.059 0.070 0.000 0.913 207 L HN -0.055 nan 8.230 nan 0.000 0.440 208 L N -0.188 121.131 121.223 0.160 0.000 2.552 208 L HA 0.068 4.403 4.340 -0.007 0.000 0.227 208 L C 1.398 178.398 176.870 0.217 0.000 1.146 208 L CA -0.300 54.692 54.840 0.253 0.000 0.858 208 L CB -0.933 41.267 42.059 0.236 0.000 0.969 208 L HN 0.199 nan 8.230 nan 0.000 0.451 209 G N 0.146 109.027 108.800 0.135 0.000 2.150 209 G HA2 0.169 4.125 3.960 -0.007 0.000 0.250 209 G HA3 0.169 4.125 3.960 -0.007 0.000 0.250 209 G C 1.090 176.046 174.900 0.095 0.000 1.179 209 G CA 0.313 45.475 45.100 0.104 0.000 0.934 209 G HN 0.463 nan 8.290 nan 0.000 0.453 210 A N 1.324 124.203 122.820 0.099 0.000 2.861 210 A HA -0.054 4.262 4.320 -0.007 0.000 0.261 210 A C 1.542 179.149 177.584 0.038 0.000 1.351 210 A CA 1.637 53.715 52.037 0.068 0.000 0.904 210 A CB -1.554 17.469 19.000 0.037 0.000 1.076 210 A HN 2.340 nan 8.150 nan 0.000 0.729 211 G N -0.638 108.214 108.800 0.086 0.000 2.544 211 G HA2 0.443 4.399 3.960 -0.007 0.000 0.242 211 G HA3 0.443 4.399 3.960 -0.007 0.000 0.242 211 G C -0.059 174.669 174.900 -0.286 0.000 1.247 211 G CA -0.255 44.772 45.100 -0.121 0.000 0.840 211 G HN 0.329 nan 8.290 nan 0.000 0.578 212 K N 0.840 120.866 120.400 -0.624 0.000 2.265 212 K HA 0.447 4.763 4.320 -0.007 0.000 0.267 212 K C -1.153 174.842 176.600 -1.008 0.000 0.994 212 K CA -0.171 55.783 56.287 -0.555 0.000 0.860 212 K CB 1.557 33.856 32.500 -0.334 0.000 1.099 212 K HN 0.361 nan 8.250 nan 0.000 0.448 213 F N 0.077 119.597 119.950 -0.716 0.000 2.611 213 F HA 0.571 5.094 4.527 -0.007 0.000 0.324 213 F C 0.187 175.383 175.800 -1.007 0.000 1.061 213 F CA -1.176 56.262 58.000 -0.938 0.000 0.954 213 F CB 1.685 40.005 39.000 -1.134 0.000 1.301 213 F HN 0.412 nan 8.300 nan 0.000 0.482 214 A N 0.556 122.943 122.820 -0.721 0.000 2.317 214 A HA 0.650 4.965 4.320 -0.007 0.000 0.327 214 A C -0.527 176.983 177.584 -0.123 0.000 1.178 214 A CA -0.601 51.077 52.037 -0.598 0.000 0.817 214 A CB 0.394 18.683 19.000 -1.185 0.000 1.189 214 A HN 0.684 nan 8.150 nan 0.000 0.489 215 T N 2.059 116.560 114.554 -0.089 0.000 2.888 215 T HA 0.089 4.435 4.350 -0.007 0.000 0.301 215 T C 0.079 174.805 174.700 0.044 0.000 1.001 215 T CA 0.283 62.332 62.100 -0.085 0.000 1.147 215 T CB 0.227 68.666 68.868 -0.714 0.000 0.931 215 T HN 0.645 nan 8.240 nan 0.000 0.541 216 D N 4.259 124.740 120.400 0.135 0.000 2.371 216 D HA 0.064 4.700 4.640 -0.007 0.000 0.256 216 D C -1.137 175.216 176.300 0.089 0.000 1.193 216 D CA -2.147 51.989 54.000 0.228 0.000 0.881 216 D CB 1.420 42.293 40.800 0.122 0.000 1.143 216 D HN 0.181 nan 8.370 nan 0.000 0.473 217 P HA -0.127 nan 4.420 nan 0.000 0.221 217 P C 0.985 178.267 177.300 -0.030 0.000 1.145 217 P CA 0.754 63.889 63.100 0.059 0.000 0.795 217 P CB 0.161 31.890 31.700 0.047 0.000 0.775 218 A N 0.016 122.757 122.820 -0.131 0.000 1.933 218 A HA -0.117 4.198 4.320 -0.007 0.000 0.218 218 A C 2.414 179.859 177.584 -0.232 0.000 1.175 218 A CA 1.675 53.539 52.037 -0.287 0.000 0.628 218 A CB -1.584 17.066 19.000 -0.584 0.000 0.814 218 A HN 0.086 nan 8.150 nan 0.000 0.444 219 V N -0.461 119.371 119.914 -0.137 0.000 2.358 219 V HA -0.203 3.912 4.120 -0.007 0.000 0.246 219 V C 2.730 178.797 176.094 -0.045 0.000 1.047 219 V CA 2.421 64.727 62.300 0.009 0.000 1.035 219 V CB -1.205 30.660 31.823 0.070 0.000 0.658 219 V HN 0.596 nan 8.190 nan 0.000 0.452 220 T N 0.549 115.070 114.554 -0.056 0.000 2.746 220 T HA -0.170 4.175 4.350 -0.007 0.000 0.267 220 T C 1.884 176.464 174.700 -0.201 0.000 1.039 220 T CA 1.775 63.827 62.100 -0.080 0.000 1.142 220 T CB -0.320 68.471 68.868 -0.128 0.000 0.866 220 T HN 0.288 nan 8.240 nan 0.000 0.444 221 L N 1.445 122.424 121.223 -0.406 0.000 2.056 221 L HA 0.179 4.514 4.340 -0.007 0.000 0.207 221 L C 2.584 179.128 176.870 -0.544 0.000 1.078 221 L CA 1.711 56.093 54.840 -0.763 0.000 0.749 221 L CB -1.112 40.276 42.059 -1.118 0.000 0.901 221 L HN 0.209 nan 8.230 nan 0.000 0.433 222 A N -1.171 121.338 122.820 -0.518 0.000 1.908 222 A HA -0.328 3.987 4.320 -0.007 0.000 0.218 222 A C 2.279 179.584 177.584 -0.465 0.000 1.181 222 A CA 1.891 53.497 52.037 -0.719 0.000 0.627 222 A CB -1.148 17.125 19.000 -1.211 0.000 0.818 222 A HN 0.754 nan 8.150 nan 0.000 0.445 223 H N -0.341 118.531 119.070 -0.330 0.000 2.289 223 H HA -0.155 4.397 4.556 -0.007 0.000 0.296 223 H C 1.967 177.185 175.328 -0.183 0.000 1.091 223 H CA 2.039 57.974 56.048 -0.188 0.000 1.274 223 H CB 0.075 29.828 29.762 -0.015 0.000 1.364 223 H HN 0.391 nan 8.280 nan 0.000 0.490 224 E N 0.513 120.787 120.200 0.123 0.000 2.153 224 E HA -0.131 4.215 4.350 -0.007 0.000 0.194 224 E C 2.560 179.157 176.600 -0.005 0.000 0.988 224 E CA 0.822 57.330 56.400 0.180 0.000 0.811 224 E CB -0.208 29.589 29.700 0.161 0.000 0.746 224 E HN 0.582 nan 8.360 nan 0.000 0.466 225 L N 0.316 121.432 121.223 -0.178 0.000 2.141 225 L HA -0.123 4.213 4.340 -0.007 0.000 0.209 225 L C 2.450 179.190 176.870 -0.216 0.000 1.094 225 L CA 0.691 55.411 54.840 -0.199 0.000 0.763 225 L CB -0.348 41.516 42.059 -0.325 0.000 0.908 225 L HN 0.087 nan 8.230 nan 0.000 0.437 226 I N -1.168 119.211 120.570 -0.320 0.000 2.252 226 I HA -0.293 3.872 4.170 -0.007 0.000 0.245 226 I C 2.640 178.379 176.117 -0.630 0.000 1.102 226 I CA 0.964 62.013 61.300 -0.418 0.000 1.385 226 I CB -0.513 37.234 38.000 -0.422 0.000 1.064 226 I HN 0.299 nan 8.210 nan 0.000 0.414 227 H N 0.803 119.633 119.070 -0.400 0.000 2.352 227 H HA -0.135 4.417 4.556 -0.007 0.000 0.299 227 H C 2.379 177.632 175.328 -0.125 0.000 1.097 227 H CA 1.677 57.572 56.048 -0.255 0.000 1.311 227 H CB -0.425 29.316 29.762 -0.036 0.000 1.377 227 H HN 0.374 nan 8.280 nan 0.000 0.504 228 A N 0.863 123.725 122.820 0.069 0.000 1.908 228 A HA -0.147 4.169 4.320 -0.007 0.000 0.218 228 A C 2.881 180.531 177.584 0.109 0.000 1.181 228 A CA 1.805 53.900 52.037 0.096 0.000 0.627 228 A CB -1.238 17.810 19.000 0.080 0.000 0.818 228 A HN 0.487 nan 8.150 nan 0.000 0.445 229 G N -0.955 107.873 108.800 0.047 0.000 2.446 229 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.217 229 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.217 229 G C 1.363 176.435 174.900 0.287 0.000 1.168 229 G CA 1.259 46.461 45.100 0.170 0.000 0.771 229 G HN 0.808 nan 8.290 nan 0.000 0.551 230 H N -0.015 119.149 119.070 0.155 0.000 2.353 230 H HA 0.015 4.566 4.556 -0.007 0.000 0.300 230 H C 2.978 178.402 175.328 0.159 0.000 1.090 230 H CA 1.074 57.187 56.048 0.108 0.000 1.327 230 H CB 0.107 29.905 29.762 0.060 0.000 1.383 230 H HN 0.259 nan 8.280 nan 0.000 0.508 231 R N 0.311 120.983 120.500 0.287 0.000 2.127 231 R HA 0.013 4.349 4.340 -0.007 0.000 0.217 231 R C 2.260 178.691 176.300 0.218 0.000 1.074 231 R CA 0.464 56.702 56.100 0.229 0.000 0.991 231 R CB 0.011 30.428 30.300 0.195 0.000 0.895 231 R HN 0.245 nan 8.270 nan 0.000 0.450 232 L N -0.506 120.843 121.223 0.210 0.000 2.191 232 L HA -0.158 4.177 4.340 -0.007 0.000 0.212 232 L C 1.235 178.099 176.870 -0.011 0.000 1.103 232 L CA 1.240 56.146 54.840 0.110 0.000 0.769 232 L CB -0.105 42.000 42.059 0.076 0.000 0.908 232 L HN 0.211 nan 8.230 nan 0.000 0.438 233 Y N -0.464 119.955 120.300 0.198 0.000 2.457 233 Y HA 0.245 4.791 4.550 -0.007 0.000 0.263 233 Y C 1.648 177.745 175.900 0.327 0.000 1.164 233 Y CA 0.223 58.483 58.100 0.266 0.000 1.274 233 Y CB 0.150 38.787 38.460 0.296 0.000 1.097 233 Y HN 0.188 nan 8.280 nan 0.000 0.523 234 G N 2.035 111.030 108.800 0.324 0.000 2.273 234 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.280 234 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.280 234 G C 0.465 175.386 174.900 0.036 0.000 1.047 234 G CA 0.772 46.023 45.100 0.251 0.000 0.869 234 G HN 0.679 nan 8.290 nan 0.000 0.502 235 I N -3.280 117.215 120.570 -0.126 0.000 3.658 235 I HA 0.770 4.936 4.170 -0.007 0.000 0.328 235 I C 0.901 176.797 176.117 -0.368 0.000 1.567 235 I CA -0.302 60.538 61.300 -0.766 0.000 1.078 235 I CB 0.450 38.181 38.000 -0.447 0.000 1.267 235 I HN 0.337 nan 8.210 nan 0.000 0.495 236 A N 1.730 124.509 122.820 -0.068 0.000 2.386 236 A HA 0.623 4.938 4.320 -0.007 0.000 0.248 236 A C -0.001 177.598 177.584 0.026 0.000 1.082 236 A CA -0.166 51.889 52.037 0.030 0.000 0.789 236 A CB 0.273 19.349 19.000 0.127 0.000 1.025 236 A HN 0.493 nan 8.150 nan 0.000 0.490 237 I N 2.139 122.664 120.570 -0.075 0.000 2.365 237 I HA 0.078 4.244 4.170 -0.007 0.000 0.291 237 I C 0.637 176.752 176.117 -0.004 0.000 1.004 237 I CA -0.612 60.580 61.300 -0.180 0.000 1.311 237 I CB 0.774 38.590 38.000 -0.307 0.000 1.401 237 I HN 0.676 nan 8.210 nan 0.000 0.491 238 N N 8.777 127.506 118.700 0.048 0.000 2.294 238 N HA -0.034 4.701 4.740 -0.007 0.000 0.263 238 N C -1.667 173.870 175.510 0.044 0.000 1.281 238 N CA -0.956 52.138 53.050 0.072 0.000 0.846 238 N CB 1.052 39.595 38.487 0.094 0.000 1.061 238 N HN 0.298 nan 8.380 nan 0.000 0.478 239 P HA -0.151 nan 4.420 nan 0.000 0.220 239 P C 0.639 177.930 177.300 -0.014 0.000 1.144 239 P CA 1.142 64.249 63.100 0.013 0.000 0.800 239 P CB 0.063 31.772 31.700 0.015 0.000 0.772 240 N N -1.025 117.671 118.700 -0.007 0.000 2.515 240 N HA -0.084 4.652 4.740 -0.007 0.000 0.185 240 N C 0.384 175.850 175.510 -0.073 0.000 1.109 240 N CA 0.495 53.528 53.050 -0.028 0.000 0.903 240 N CB -0.565 37.920 38.487 -0.004 0.000 0.969 240 N HN -0.046 nan 8.380 nan 0.000 0.450 241 R N 1.408 121.855 120.500 -0.089 0.000 2.220 241 R HA 0.276 4.612 4.340 -0.007 0.000 0.340 241 R C -0.267 175.666 176.300 -0.613 0.000 1.076 241 R CA -0.414 55.543 56.100 -0.239 0.000 0.920 241 R CB 0.546 30.869 30.300 0.039 0.000 1.062 241 R HN 0.182 nan 8.270 nan 0.000 0.469 242 V N 0.374 119.866 119.914 -0.703 0.000 3.007 242 V HA 0.621 4.737 4.120 -0.007 0.000 0.311 242 V C -0.568 175.259 176.094 -0.445 0.000 1.120 242 V CA -1.254 60.718 62.300 -0.548 0.000 0.980 242 V CB 2.156 33.849 31.823 -0.216 0.000 1.033 242 V HN 0.485 nan 8.190 nan 0.000 0.429 257 E N 2.513 122.696 120.200 -0.028 0.000 2.343 257 E HA 0.582 4.928 4.350 -0.007 0.000 0.288 257 E C -2.145 174.480 176.600 0.043 0.000 0.907 257 E CA -0.558 55.821 56.400 -0.034 0.000 0.792 257 E CB 2.334 32.004 29.700 -0.051 0.000 1.275 257 E HN 0.267 nan 8.360 nan 0.000 0.402 258 V N 3.342 123.309 119.914 0.088 0.000 2.448 258 V HA 0.388 4.503 4.120 -0.007 0.000 0.295 258 V C 0.282 176.419 176.094 0.072 0.000 1.025 258 V CA -0.749 61.624 62.300 0.122 0.000 0.859 258 V CB 1.450 33.384 31.823 0.185 0.000 0.988 258 V HN 0.778 nan 8.190 nan 0.000 0.431 259 S N 3.901 119.611 115.700 0.017 0.000 2.572 259 S HA 0.246 4.711 4.470 -0.007 0.000 0.279 259 S C 0.857 175.521 174.600 0.107 0.000 1.341 259 S CA -0.171 58.019 58.200 -0.018 0.000 1.043 259 S CB 0.266 63.468 63.200 0.002 0.000 0.887 259 S HN 0.412 nan 8.310 nan 0.000 0.516 260 F N 1.334 121.328 119.950 0.074 0.000 2.202 260 F HA -0.006 4.517 4.527 -0.007 0.000 0.301 260 F C 2.469 178.277 175.800 0.015 0.000 1.082 260 F CA 1.446 59.482 58.000 0.060 0.000 1.313 260 F CB -1.396 37.659 39.000 0.092 0.000 1.024 260 F HN 0.759 nan 8.300 nan 0.000 0.495 261 E N 0.565 120.879 120.200 0.191 0.000 2.077 261 E HA -0.187 4.158 4.350 -0.007 0.000 0.193 261 E C 2.031 178.747 176.600 0.193 0.000 0.989 261 E CA 1.593 58.087 56.400 0.156 0.000 0.800 261 E CB -0.172 29.621 29.700 0.156 0.000 0.746 261 E HN 0.208 nan 8.360 nan 0.000 0.452 262 E N 0.270 120.542 120.200 0.121 0.000 2.072 262 E HA -0.140 4.206 4.350 -0.007 0.000 0.191 262 E C 2.353 178.915 176.600 -0.063 0.000 0.985 262 E CA 0.925 57.309 56.400 -0.027 0.000 0.801 262 E CB -0.365 29.075 29.700 -0.433 0.000 0.750 262 E HN 0.376 nan 8.360 nan 0.000 0.452 263 L N 0.509 121.730 121.223 -0.004 0.000 2.046 263 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 263 L C 2.842 179.788 176.870 0.128 0.000 1.077 263 L CA 1.336 56.226 54.840 0.083 0.000 0.747 263 L CB -0.410 41.726 42.059 0.128 0.000 0.896 263 L HN 0.079 nan 8.230 nan 0.000 0.432 264 R N -0.188 120.366 120.500 0.090 0.000 2.073 264 R HA -0.152 4.184 4.340 -0.007 0.000 0.234 264 R C 2.185 178.528 176.300 0.072 0.000 1.134 264 R CA 2.058 58.187 56.100 0.049 0.000 0.952 264 R CB -0.341 29.945 30.300 -0.022 0.000 0.850 264 R HN 0.207 nan 8.270 nan 0.000 0.433 265 T N 0.518 115.113 114.554 0.068 0.000 2.788 265 T HA -0.133 4.213 4.350 -0.007 0.000 0.268 265 T C 1.303 175.992 174.700 -0.017 0.000 1.044 265 T CA 1.386 63.438 62.100 -0.080 0.000 1.139 265 T CB -0.320 68.246 68.868 -0.503 0.000 0.867 265 T HN 0.244 nan 8.240 nan 0.000 0.454 266 F N 1.605 121.579 119.950 0.041 0.000 2.113 266 F HA 0.247 4.770 4.527 -0.006 0.000 0.297 266 F C 1.674 177.556 175.800 0.136 0.000 1.103 266 F CA 1.243 59.362 58.000 0.199 0.000 1.248 266 F CB -0.631 38.561 39.000 0.319 0.000 0.999 266 F HN 0.397 nan 8.300 nan 0.000 0.475 267 G N -0.359 108.580 108.800 0.231 0.000 2.542 267 G HA2 0.202 4.157 3.960 -0.007 0.000 0.235 267 G HA3 0.202 4.157 3.960 -0.007 0.000 0.235 267 G C 0.673 175.668 174.900 0.158 0.000 1.286 267 G CA -0.025 45.137 45.100 0.103 0.000 0.904 267 G HN 1.550 nan 8.290 nan 0.000 0.577 268 G N -1.456 107.387 108.800 0.073 0.000 2.564 268 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.273 268 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.273 268 G C 1.016 176.016 174.900 0.166 0.000 1.242 268 G CA 1.820 46.990 45.100 0.117 0.000 0.951 268 G HN 2.320 nan 8.290 nan 0.000 0.564 269 H N 0.778 119.919 119.070 0.119 0.000 2.353 269 H HA -0.129 4.422 4.556 -0.007 0.000 0.298 269 H C 2.254 177.641 175.328 0.099 0.000 1.103 269 H CA 2.252 58.351 56.048 0.085 0.000 1.293 269 H CB -0.110 29.724 29.762 0.120 0.000 1.372 269 H HN 0.498 nan 8.280 nan 0.000 0.501 270 D N 0.510 120.956 120.400 0.077 0.000 2.221 270 D HA -0.097 4.538 4.640 -0.007 0.000 0.204 270 D C 2.036 178.361 176.300 0.042 0.000 0.982 270 D CA 1.055 55.112 54.000 0.095 0.000 0.857 270 D CB -0.379 40.571 40.800 0.250 0.000 0.934 270 D HN 0.526 nan 8.370 nan 0.000 0.475 271 A N 0.302 123.134 122.820 0.020 0.000 2.209 271 A HA -0.104 4.212 4.320 -0.007 0.000 0.212 271 A C 1.840 179.347 177.584 -0.129 0.000 1.158 271 A CA 0.779 52.802 52.037 -0.023 0.000 0.742 271 A CB -0.070 18.929 19.000 -0.002 0.000 0.790 271 A HN -0.020 nan 8.150 nan 0.000 0.472 272 K N -0.771 119.476 120.400 -0.255 0.000 2.305 272 K HA 0.074 4.390 4.320 -0.007 0.000 0.199 272 K C 0.466 176.780 176.600 -0.477 0.000 1.047 272 K CA 0.585 56.648 56.287 -0.374 0.000 0.976 272 K CB -0.395 31.823 32.500 -0.471 0.000 0.765 272 K HN 0.552 nan 8.250 nan 0.000 0.474 273 F N 1.104 120.850 119.950 -0.340 0.000 2.804 273 F HA 0.162 4.685 4.527 -0.007 0.000 0.303 273 F C 0.818 176.387 175.800 -0.385 0.000 1.154 273 F CA -0.154 57.538 58.000 -0.513 0.000 1.401 273 F CB -0.476 37.894 39.000 -1.049 0.000 1.106 273 F HN -0.190 nan 8.300 nan 0.000 0.568 274 I N 0.531 120.973 120.570 -0.214 0.000 2.396 274 I HA 0.009 4.175 4.170 -0.007 0.000 0.289 274 I C 0.231 176.127 176.117 -0.369 0.000 1.056 274 I CA -0.597 60.423 61.300 -0.467 0.000 1.365 274 I CB 0.394 38.167 38.000 -0.379 0.000 1.407 274 I HN -0.096 nan 8.210 nan 0.000 0.509 275 D N 4.504 124.646 120.400 -0.430 0.000 2.451 275 D HA -0.090 4.545 4.640 -0.007 0.000 0.254 275 D C 1.407 177.611 176.300 -0.160 0.000 1.204 275 D CA 0.457 54.355 54.000 -0.170 0.000 0.896 275 D CB 0.942 41.719 40.800 -0.039 0.000 1.136 275 D HN 0.557 nan 8.370 nan 0.000 0.499 276 S N 3.645 119.284 115.700 -0.102 0.000 2.374 276 S HA -0.218 4.248 4.470 -0.007 0.000 0.227 276 S C 1.886 176.441 174.600 -0.075 0.000 1.037 276 S CA 1.086 59.238 58.200 -0.079 0.000 1.024 276 S CB -0.306 62.857 63.200 -0.061 0.000 0.861 276 S HN 0.647 nan 8.310 nan 0.000 0.456 277 L N 0.855 122.034 121.223 -0.074 0.000 2.027 277 L HA -0.106 4.230 4.340 -0.007 0.000 0.206 277 L C 3.093 179.873 176.870 -0.150 0.000 1.074 277 L CA 1.654 56.442 54.840 -0.087 0.000 0.745 277 L CB -0.495 41.526 42.059 -0.063 0.000 0.898 277 L HN 0.434 nan 8.230 nan 0.000 0.433 278 Q N -0.586 119.118 119.800 -0.160 0.000 2.096 278 Q HA -0.303 4.033 4.340 -0.007 0.000 0.204 278 Q C 2.078 177.827 176.000 -0.418 0.000 0.982 278 Q CA 1.953 57.572 55.803 -0.307 0.000 0.850 278 Q CB -0.173 28.514 28.738 -0.086 0.000 0.901 278 Q HN 0.517 nan 8.270 nan 0.000 0.422 279 E N 1.175 121.319 120.200 -0.094 0.000 2.023 279 E HA -0.218 4.128 4.350 -0.007 0.000 0.196 279 E C 1.791 178.461 176.600 0.117 0.000 1.003 279 E CA 1.421 57.908 56.400 0.146 0.000 0.809 279 E CB -0.068 29.665 29.700 0.056 0.000 0.755 279 E HN 0.371 nan 8.360 nan 0.000 0.449 280 N N 0.344 119.041 118.700 -0.004 0.000 2.494 280 N HA -0.153 4.583 4.740 -0.007 0.000 0.182 280 N C 1.264 176.738 175.510 -0.060 0.000 1.076 280 N CA 0.751 53.798 53.050 -0.005 0.000 0.908 280 N CB -0.030 38.441 38.487 -0.026 0.000 0.967 280 N HN 0.294 nan 8.380 nan 0.000 0.449 281 E N -0.308 119.790 120.200 -0.169 0.000 2.072 281 E HA -0.094 4.252 4.350 -0.007 0.000 0.191 281 E C 1.173 177.662 176.600 -0.185 0.000 0.985 281 E CA 1.001 57.259 56.400 -0.236 0.000 0.801 281 E CB -0.158 29.307 29.700 -0.393 0.000 0.750 281 E HN 0.310 nan 8.360 nan 0.000 0.452 282 F N 0.841 120.804 119.950 0.021 0.000 2.134 282 F HA -0.140 4.383 4.527 -0.007 0.000 0.299 282 F C 2.498 178.371 175.800 0.122 0.000 1.097 282 F CA 1.125 59.169 58.000 0.073 0.000 1.264 282 F CB -0.504 38.658 39.000 0.270 0.000 1.001 282 F HN -0.074 nan 8.300 nan 0.000 0.479 283 R N 0.285 120.908 120.500 0.206 0.000 2.066 283 R HA -0.162 4.174 4.340 -0.007 0.000 0.232 283 R C 2.220 178.471 176.300 -0.081 0.000 1.131 283 R CA 1.297 57.306 56.100 -0.152 0.000 0.955 283 R CB -0.620 29.571 30.300 -0.180 0.000 0.851 283 R HN 0.294 nan 8.270 nan 0.000 0.432 284 L N 0.113 121.309 121.223 -0.046 0.000 2.093 284 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 284 L C 2.005 178.872 176.870 -0.005 0.000 1.085 284 L CA 1.698 56.512 54.840 -0.044 0.000 0.755 284 L CB -0.777 41.258 42.059 -0.039 0.000 0.904 284 L HN 0.245 nan 8.230 nan 0.000 0.435 285 Y N -1.014 119.205 120.300 -0.137 0.000 2.128 285 Y HA -0.327 4.218 4.550 -0.007 0.000 0.284 285 Y C 2.172 177.960 175.900 -0.186 0.000 1.154 285 Y CA 2.133 60.112 58.100 -0.203 0.000 1.149 285 Y CB -0.461 37.810 38.460 -0.314 0.000 0.976 285 Y HN 0.273 nan 8.280 nan 0.000 0.505 286 Y N -1.688 118.695 120.300 0.139 0.000 2.373 286 Y HA -0.176 4.370 4.550 -0.007 0.000 0.293 286 Y C 2.294 178.044 175.900 -0.249 0.000 1.129 286 Y CA 1.027 59.169 58.100 0.069 0.000 1.226 286 Y CB -1.324 37.331 38.460 0.324 0.000 1.000 286 Y HN 0.325 nan 8.280 nan 0.000 0.549 287 Y N 1.344 121.292 120.300 -0.586 0.000 2.165 287 Y HA -0.271 4.274 4.550 -0.007 0.000 0.286 287 Y C 1.976 177.561 175.900 -0.524 0.000 1.155 287 Y CA 1.764 59.145 58.100 -1.199 0.000 1.164 287 Y CB -0.535 37.239 38.460 -1.143 0.000 0.978 287 Y HN 0.040 nan 8.280 nan 0.000 0.513 288 N N 0.155 118.621 118.700 -0.390 0.000 2.216 288 N HA -0.133 4.603 4.740 -0.007 0.000 0.183 288 N C 1.689 177.032 175.510 -0.279 0.000 1.017 288 N CA 1.091 53.920 53.050 -0.367 0.000 0.861 288 N CB -0.192 38.147 38.487 -0.248 0.000 0.986 288 N HN 0.302 nan 8.380 nan 0.000 0.428 289 K N 0.553 120.825 120.400 -0.213 0.000 2.063 289 K HA -0.054 4.262 4.320 -0.007 0.000 0.208 289 K C 1.848 178.490 176.600 0.070 0.000 1.048 289 K CA 0.731 56.987 56.287 -0.052 0.000 0.928 289 K CB -0.563 32.001 32.500 0.107 0.000 0.713 289 K HN 0.159 nan 8.250 nan 0.000 0.442 290 F N 1.776 121.608 119.950 -0.196 0.000 2.186 290 F HA -0.095 4.427 4.527 -0.008 0.000 0.299 290 F C 2.164 177.767 175.800 -0.327 0.000 1.090 290 F CA 1.009 58.854 58.000 -0.257 0.000 1.307 290 F CB -0.467 38.492 39.000 -0.067 0.000 1.019 290 F HN 0.014 nan 8.300 nan 0.000 0.489 291 K N -0.086 120.193 120.400 -0.202 0.000 2.097 291 K HA -0.170 4.146 4.320 -0.007 0.000 0.206 291 K C 1.650 178.148 176.600 -0.169 0.000 1.049 291 K CA 1.536 57.678 56.287 -0.242 0.000 0.933 291 K CB -0.280 32.002 32.500 -0.363 0.000 0.717 291 K HN 0.138 nan 8.250 nan 0.000 0.442 292 D N 0.946 121.250 120.400 -0.159 0.000 2.144 292 D HA -0.119 4.517 4.640 -0.007 0.000 0.199 292 D C 1.854 178.070 176.300 -0.141 0.000 0.984 292 D CA 1.002 54.933 54.000 -0.115 0.000 0.834 292 D CB -0.100 40.648 40.800 -0.087 0.000 0.955 292 D HN 0.197 nan 8.370 nan 0.000 0.465 293 I N 1.075 121.483 120.570 -0.271 0.000 2.252 293 I HA -0.220 3.946 4.170 -0.007 0.000 0.245 293 I C 2.501 178.435 176.117 -0.305 0.000 1.102 293 I CA 0.835 61.827 61.300 -0.514 0.000 1.385 293 I CB -0.195 37.195 38.000 -1.017 0.000 1.064 293 I HN -0.088 nan 8.210 nan 0.000 0.414 294 A N 0.316 123.018 122.820 -0.196 0.000 1.883 294 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 294 A C 2.491 180.096 177.584 0.035 0.000 1.186 294 A CA 2.435 54.469 52.037 -0.005 0.000 0.624 294 A CB -0.853 18.152 19.000 0.009 0.000 0.822 294 A HN 0.398 nan 8.150 nan 0.000 0.444 295 S N -0.585 115.103 115.700 -0.020 0.000 2.368 295 S HA -0.139 4.327 4.470 -0.007 0.000 0.225 295 S C 2.045 176.654 174.600 0.015 0.000 1.030 295 S CA 1.792 59.989 58.200 -0.006 0.000 0.999 295 S CB -0.617 62.569 63.200 -0.024 0.000 0.844 295 S HN 0.707 nan 8.310 nan 0.000 0.459 296 T N 2.766 117.331 114.554 0.019 0.000 2.746 296 T HA 0.013 4.359 4.350 -0.007 0.000 0.267 296 T C 1.719 176.487 174.700 0.113 0.000 1.039 296 T CA 0.978 63.125 62.100 0.078 0.000 1.142 296 T CB -0.408 68.534 68.868 0.124 0.000 0.866 296 T HN 0.250 nan 8.240 nan 0.000 0.444 297 L N 1.001 122.303 121.223 0.132 0.000 2.093 297 L HA -0.080 4.256 4.340 -0.007 0.000 0.208 297 L C 2.516 179.392 176.870 0.010 0.000 1.085 297 L CA 0.840 55.775 54.840 0.158 0.000 0.755 297 L CB -0.504 41.753 42.059 0.330 0.000 0.904 297 L HN 0.190 nan 8.230 nan 0.000 0.435 298 N N 0.841 119.534 118.700 -0.012 0.000 2.188 298 N HA -0.160 4.576 4.740 -0.007 0.000 0.184 298 N C 1.554 177.035 175.510 -0.048 0.000 1.018 298 N CA 1.280 54.283 53.050 -0.078 0.000 0.858 298 N CB -0.122 38.340 38.487 -0.042 0.000 0.989 298 N HN 0.500 nan 8.380 nan 0.000 0.426 299 K N 0.055 120.451 120.400 -0.007 0.000 2.404 299 K HA 0.365 4.680 4.320 -0.007 0.000 0.194 299 K C 0.248 176.855 176.600 0.012 0.000 1.023 299 K CA -0.152 56.136 56.287 0.001 0.000 1.094 299 K CB 0.392 32.899 32.500 0.012 0.000 0.841 299 K HN -0.086 nan 8.250 nan 0.000 0.523 300 A N 2.120 124.952 122.820 0.020 0.000 2.522 300 A HA 0.082 4.398 4.320 -0.007 0.000 0.256 300 A C 0.359 177.950 177.584 0.012 0.000 1.086 300 A CA -0.177 51.878 52.037 0.031 0.000 0.763 300 A CB 0.250 19.280 19.000 0.051 0.000 1.024 300 A HN 0.210 nan 8.150 nan 0.000 0.502 301 K N 0.944 121.356 120.400 0.020 0.000 2.438 301 K HA 0.167 4.482 4.320 -0.007 0.000 0.206 301 K C -0.021 176.593 176.600 0.022 0.000 1.081 301 K CA 0.780 57.075 56.287 0.013 0.000 1.053 301 K CB 0.390 32.896 32.500 0.010 0.000 0.908 301 K HN 0.902 nan 8.250 nan 0.000 0.556 302 S N -0.685 115.037 115.700 0.036 0.000 2.615 302 S HA 0.621 5.086 4.470 -0.007 0.000 0.269 302 S C -1.060 173.582 174.600 0.070 0.000 1.161 302 S CA -0.894 57.333 58.200 0.046 0.000 0.817 302 S CB 1.964 65.189 63.200 0.042 0.000 1.131 302 S HN 0.078 nan 8.310 nan 0.000 0.467 303 I N 0.949 121.570 120.570 0.085 0.000 2.730 303 I HA 0.753 4.919 4.170 -0.007 0.000 0.298 303 I C -1.671 174.534 176.117 0.148 0.000 1.089 303 I CA -1.017 60.367 61.300 0.141 0.000 1.041 303 I CB 2.009 40.086 38.000 0.128 0.000 1.235 303 I HN 0.661 nan 8.210 nan 0.000 0.423 304 V N 5.649 125.683 119.914 0.200 0.000 2.680 304 V HA 0.632 4.748 4.120 -0.007 0.000 0.309 304 V C 0.624 176.817 176.094 0.164 0.000 1.052 304 V CA 0.443 62.823 62.300 0.133 0.000 0.908 304 V CB 1.487 33.351 31.823 0.068 0.000 1.001 304 V HN 1.043 nan 8.190 nan 0.000 0.431 305 G N 3.122 111.985 108.800 0.106 0.000 2.176 305 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.252 305 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.252 305 G C 0.141 175.137 174.900 0.159 0.000 1.024 305 G CA 0.653 45.802 45.100 0.081 0.000 0.755 305 G HN 1.117 nan 8.290 nan 0.000 0.507 306 T N -2.275 112.394 114.554 0.192 0.000 2.821 306 T HA 0.629 4.975 4.350 -0.007 0.000 0.306 306 T C 1.439 176.194 174.700 0.091 0.000 1.313 306 T CA 1.097 63.303 62.100 0.177 0.000 1.012 306 T CB 1.034 70.067 68.868 0.274 0.000 1.298 306 T HN 0.805 nan 8.240 nan 0.000 0.502 307 T N 0.223 114.805 114.554 0.046 0.000 3.081 307 T HA 0.476 4.821 4.350 -0.007 0.000 0.255 307 T C 1.031 175.713 174.700 -0.029 0.000 1.113 307 T CA 0.350 62.453 62.100 0.005 0.000 1.082 307 T CB -0.218 68.642 68.868 -0.013 0.000 0.939 307 T HN 0.843 nan 8.240 nan 0.000 0.506 308 A N 2.503 125.299 122.820 -0.042 0.000 2.445 308 A HA 0.540 4.855 4.320 -0.007 0.000 0.242 308 A C 0.899 178.471 177.584 -0.021 0.000 1.075 308 A CA -0.308 51.669 52.037 -0.100 0.000 0.777 308 A CB 0.003 18.936 19.000 -0.111 0.000 1.013 308 A HN 0.672 nan 8.150 nan 0.000 0.493 309 S N 1.654 117.352 115.700 -0.005 0.000 2.593 309 S HA 0.217 4.682 4.470 -0.007 0.000 0.269 309 S C 1.063 175.693 174.600 0.051 0.000 1.334 309 S CA -0.068 58.153 58.200 0.035 0.000 1.015 309 S CB 0.536 63.763 63.200 0.045 0.000 0.912 309 S HN 1.102 nan 8.310 nan 0.000 0.541 310 L N 1.116 122.361 121.223 0.036 0.000 2.012 310 L HA -0.130 4.205 4.340 -0.007 0.000 0.210 310 L C 2.782 179.669 176.870 0.029 0.000 1.073 310 L CA 2.101 56.957 54.840 0.026 0.000 0.748 310 L CB -1.301 40.773 42.059 0.024 0.000 0.891 310 L HN 0.965 nan 8.230 nan 0.000 0.431 311 Q N -1.224 118.599 119.800 0.038 0.000 2.112 311 Q HA -0.313 4.022 4.340 -0.007 0.000 0.206 311 Q C 2.305 178.343 176.000 0.063 0.000 0.987 311 Q CA 2.444 58.273 55.803 0.044 0.000 0.858 311 Q CB -0.671 28.093 28.738 0.045 0.000 0.905 311 Q HN 0.699 nan 8.270 nan 0.000 0.420 312 Y N 0.084 120.357 120.300 -0.045 0.000 2.145 312 Y HA -0.204 4.341 4.550 -0.007 0.000 0.286 312 Y C 2.217 178.033 175.900 -0.141 0.000 1.145 312 Y CA 1.890 59.944 58.100 -0.078 0.000 1.148 312 Y CB -0.192 38.211 38.460 -0.095 0.000 0.981 312 Y HN 0.074 nan 8.280 nan 0.000 0.507 313 M N 0.412 119.924 119.600 -0.147 0.000 2.175 313 M HA -0.185 4.291 4.480 -0.007 0.000 0.264 313 M C 2.008 178.176 176.300 -0.221 0.000 1.063 313 M CA 1.603 56.679 55.300 -0.373 0.000 1.119 313 M CB -0.946 31.376 32.600 -0.463 0.000 1.377 313 M HN 0.250 nan 8.290 nan 0.000 0.415 314 K N -0.076 120.330 120.400 0.010 0.000 2.063 314 K HA -0.178 4.137 4.320 -0.007 0.000 0.208 314 K C 1.884 178.643 176.600 0.264 0.000 1.048 314 K CA 1.271 57.714 56.287 0.259 0.000 0.928 314 K CB -0.286 32.341 32.500 0.211 0.000 0.713 314 K HN 0.397 nan 8.250 nan 0.000 0.442 315 N N 0.753 119.472 118.700 0.033 0.000 2.244 315 N HA -0.122 4.614 4.740 -0.007 0.000 0.183 315 N C 1.691 177.035 175.510 -0.275 0.000 1.016 315 N CA 0.803 53.808 53.050 -0.076 0.000 0.866 315 N CB 0.193 38.600 38.487 -0.133 0.000 0.980 315 N HN -0.060 nan 8.380 nan 0.000 0.430 316 V N 0.840 120.443 119.914 -0.518 0.000 2.324 316 V HA -0.223 3.892 4.120 -0.007 0.000 0.250 316 V C 1.731 177.484 176.094 -0.569 0.000 1.060 316 V CA 1.576 63.477 62.300 -0.665 0.000 1.042 316 V CB -0.667 30.577 31.823 -0.966 0.000 0.650 316 V HN 0.225 nan 8.190 nan 0.000 0.450 317 F N 0.098 120.014 119.950 -0.058 0.000 2.473 317 F HA 0.080 4.603 4.527 -0.007 0.000 0.294 317 F C 2.248 178.066 175.800 0.030 0.000 1.103 317 F CA 1.015 59.055 58.000 0.068 0.000 1.442 317 F CB -0.615 38.569 39.000 0.306 0.000 1.097 317 F HN 0.055 nan 8.300 nan 0.000 0.547 318 K N 0.851 121.239 120.400 -0.019 0.000 2.044 318 K HA -0.280 4.035 4.320 -0.007 0.000 0.210 318 K C 2.066 178.589 176.600 -0.129 0.000 1.049 318 K CA 2.058 58.165 56.287 -0.300 0.000 0.927 318 K CB -0.164 31.972 32.500 -0.607 0.000 0.713 318 K HN 0.119 nan 8.250 nan 0.000 0.443 319 E N 0.921 121.050 120.200 -0.119 0.000 2.051 319 E HA -0.195 4.151 4.350 -0.007 0.000 0.192 319 E C 1.933 178.510 176.600 -0.039 0.000 0.991 319 E CA 1.657 58.008 56.400 -0.082 0.000 0.799 319 E CB -0.031 29.598 29.700 -0.118 0.000 0.748 319 E HN 0.339 nan 8.360 nan 0.000 0.449 320 K N -0.905 119.445 120.400 -0.083 0.000 2.026 320 K HA -0.180 4.136 4.320 -0.007 0.000 0.208 320 K C 1.225 177.785 176.600 -0.066 0.000 1.048 320 K CA 1.567 57.770 56.287 -0.139 0.000 0.929 320 K CB -0.250 32.021 32.500 -0.382 0.000 0.713 320 K HN 0.223 nan 8.250 nan 0.000 0.439 321 Y N 0.856 121.228 120.300 0.120 0.000 2.461 321 Y HA 0.278 4.824 4.550 -0.007 0.000 0.277 321 Y C 0.024 176.019 175.900 0.159 0.000 1.182 321 Y CA 0.028 58.201 58.100 0.121 0.000 1.276 321 Y CB 0.070 38.471 38.460 -0.098 0.000 1.087 321 Y HN 0.025 nan 8.280 nan 0.000 0.519 322 L N -0.140 121.197 121.223 0.189 0.000 3.634 322 L HA -0.291 4.045 4.340 -0.007 0.000 0.423 322 L C -0.602 176.328 176.870 0.101 0.000 1.253 322 L CA 0.067 54.983 54.840 0.125 0.000 0.885 322 L CB -2.149 40.001 42.059 0.152 0.000 1.789 322 L HN 0.189 nan 8.230 nan 0.000 0.904 323 L N -0.368 120.864 121.223 0.016 0.000 2.439 323 L HA 0.278 4.613 4.340 -0.007 0.000 0.269 323 L C 1.155 177.971 176.870 -0.091 0.000 1.179 323 L CA 0.165 54.969 54.840 -0.060 0.000 0.828 323 L CB 1.169 43.073 42.059 -0.258 0.000 1.106 323 L HN 0.141 nan 8.230 nan 0.000 0.467 324 S N 1.280 116.974 115.700 -0.009 0.000 2.610 324 S HA 0.272 4.738 4.470 -0.007 0.000 0.273 324 S C -0.290 174.356 174.600 0.078 0.000 1.274 324 S CA -0.565 57.653 58.200 0.031 0.000 1.023 324 S CB 1.299 64.540 63.200 0.068 0.000 0.962 324 S HN 0.556 nan 8.310 nan 0.000 0.523 325 E N 1.708 121.981 120.200 0.122 0.000 2.241 325 E HA 0.253 4.599 4.350 -0.007 0.000 0.263 325 E C -1.341 175.354 176.600 0.157 0.000 0.882 325 E CA -0.750 55.800 56.400 0.249 0.000 0.769 325 E CB 0.898 30.788 29.700 0.316 0.000 1.185 325 E HN 0.688 nan 8.360 nan 0.000 0.415 326 D N 2.160 122.644 120.400 0.140 0.000 2.433 326 D HA 0.005 4.641 4.640 -0.007 0.000 0.255 326 D C 1.260 177.602 176.300 0.070 0.000 1.226 326 D CA 0.122 54.174 54.000 0.086 0.000 1.015 326 D CB 0.637 41.478 40.800 0.068 0.000 1.091 326 D HN 0.445 nan 8.370 nan 0.000 0.527 327 T N -2.776 111.807 114.554 0.049 0.000 2.833 327 T HA -0.206 4.140 4.350 -0.007 0.000 0.269 327 T C 1.815 176.533 174.700 0.029 0.000 1.054 327 T CA 1.716 63.838 62.100 0.038 0.000 1.135 327 T CB -0.878 68.008 68.868 0.029 0.000 0.869 327 T HN 0.483 nan 8.240 nan 0.000 0.466 328 S N 1.072 116.786 115.700 0.023 0.000 2.428 328 S HA 0.311 4.776 4.470 -0.007 0.000 0.230 328 S C 2.003 176.600 174.600 -0.006 0.000 1.014 328 S CA 0.796 59.000 58.200 0.007 0.000 0.957 328 S CB -0.820 62.381 63.200 0.002 0.000 0.784 328 S HN 1.445 nan 8.310 nan 0.000 0.499 329 G N 0.688 109.492 108.800 0.008 0.000 2.168 329 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.197 329 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.197 329 G C -0.128 174.709 174.900 -0.105 0.000 0.997 329 G CA -0.005 45.081 45.100 -0.024 0.000 0.658 329 G HN 0.728 nan 8.290 nan 0.000 0.513 330 K N 0.561 120.946 120.400 -0.025 0.000 2.322 330 K HA 0.550 4.866 4.320 -0.007 0.000 0.283 330 K C -0.245 176.459 176.600 0.173 0.000 1.042 330 K CA -0.593 55.683 56.287 -0.019 0.000 0.958 330 K CB 0.127 32.634 32.500 0.013 0.000 0.984 330 K HN -0.092 nan 8.250 nan 0.000 0.473 331 F N 1.832 121.795 119.950 0.021 0.000 2.385 331 F HA 0.291 4.814 4.527 -0.007 0.000 0.336 331 F C 0.699 176.507 175.800 0.014 0.000 1.100 331 F CA -0.816 57.199 58.000 0.026 0.000 1.116 331 F CB 1.444 40.463 39.000 0.031 0.000 1.166 331 F HN 0.605 nan 8.300 nan 0.000 0.511 332 S N 0.570 116.388 115.700 0.198 0.000 2.579 332 S HA 0.760 5.226 4.470 -0.007 0.000 0.272 332 S C -1.384 173.262 174.600 0.076 0.000 1.141 332 S CA -0.965 57.294 58.200 0.100 0.000 0.843 332 S CB 1.502 64.751 63.200 0.082 0.000 1.122 332 S HN 0.241 nan 8.310 nan 0.000 0.468 333 V N 2.237 122.180 119.914 0.048 0.000 2.498 333 V HA 0.373 4.488 4.120 -0.007 0.000 0.279 333 V C 0.153 176.338 176.094 0.153 0.000 1.048 333 V CA -0.434 61.927 62.300 0.101 0.000 0.967 333 V CB 1.206 33.035 31.823 0.009 0.000 0.988 333 V HN 0.981 nan 8.190 nan 0.000 0.473 334 D N 4.407 124.925 120.400 0.198 0.000 2.274 334 D HA 0.154 4.790 4.640 -0.007 0.000 0.239 334 D C 1.106 177.559 176.300 0.255 0.000 1.104 334 D CA -0.523 53.588 54.000 0.185 0.000 0.840 334 D CB 1.497 42.380 40.800 0.139 0.000 1.100 334 D HN 0.727 nan 8.370 nan 0.000 0.477 335 K N 3.588 124.120 120.400 0.221 0.000 2.103 335 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 335 K C 1.730 178.412 176.600 0.136 0.000 1.048 335 K CA 0.869 57.251 56.287 0.157 0.000 0.930 335 K CB -0.091 32.394 32.500 -0.025 0.000 0.716 335 K HN 0.430 nan 8.250 nan 0.000 0.444 336 L N 0.993 122.278 121.223 0.103 0.000 2.072 336 L HA -0.076 4.260 4.340 -0.007 0.000 0.205 336 L C 2.570 179.493 176.870 0.088 0.000 1.079 336 L CA 1.383 56.266 54.840 0.071 0.000 0.752 336 L CB -0.372 41.715 42.059 0.046 0.000 0.906 336 L HN 0.220 nan 8.230 nan 0.000 0.436 337 K N -0.467 120.008 120.400 0.125 0.000 2.097 337 K HA -0.185 4.131 4.320 -0.007 0.000 0.205 337 K C 2.059 178.759 176.600 0.168 0.000 1.050 337 K CA 1.313 57.676 56.287 0.127 0.000 0.938 337 K CB -0.211 32.373 32.500 0.141 0.000 0.718 337 K HN 0.065 nan 8.250 nan 0.000 0.442 338 F N 2.830 122.858 119.950 0.131 0.000 2.095 338 F HA -0.262 4.261 4.527 -0.007 0.000 0.298 338 F C 1.719 177.559 175.800 0.067 0.000 1.104 338 F CA 1.703 59.785 58.000 0.137 0.000 1.232 338 F CB -0.173 38.936 39.000 0.182 0.000 0.987 338 F HN 0.015 nan 8.300 nan 0.000 0.475 339 D N 0.450 120.888 120.400 0.064 0.000 2.123 339 D HA -0.218 4.418 4.640 -0.007 0.000 0.196 339 D C 2.239 178.480 176.300 -0.099 0.000 0.992 339 D CA 1.390 55.368 54.000 -0.035 0.000 0.833 339 D CB -0.445 40.370 40.800 0.025 0.000 0.954 339 D HN 0.347 nan 8.370 nan 0.000 0.455 340 K N 0.244 120.604 120.400 -0.068 0.000 1.991 340 K HA -0.183 4.133 4.320 -0.007 0.000 0.212 340 K C 2.170 178.677 176.600 -0.155 0.000 1.049 340 K CA 0.924 57.157 56.287 -0.089 0.000 0.932 340 K CB -0.284 32.190 32.500 -0.043 0.000 0.717 340 K HN 0.015 nan 8.250 nan 0.000 0.441 341 L N 0.500 121.629 121.223 -0.157 0.000 2.017 341 L HA -0.173 4.162 4.340 -0.007 0.000 0.208 341 L C 2.189 178.874 176.870 -0.307 0.000 1.073 341 L CA 1.722 56.439 54.840 -0.204 0.000 0.745 341 L CB -0.825 41.181 42.059 -0.088 0.000 0.894 341 L HN 0.286 nan 8.230 nan 0.000 0.432 342 Y N 0.336 120.300 120.300 -0.561 0.000 2.200 342 Y HA -0.267 4.278 4.550 -0.007 0.000 0.290 342 Y C 2.735 178.425 175.900 -0.350 0.000 1.137 342 Y CA 2.339 60.106 58.100 -0.555 0.000 1.163 342 Y CB -0.104 37.822 38.460 -0.890 0.000 0.988 342 Y HN 0.253 nan 8.280 nan 0.000 0.518 343 K N -0.512 119.779 120.400 -0.182 0.000 2.057 343 K HA -0.251 4.065 4.320 -0.007 0.000 0.207 343 K C 2.109 178.511 176.600 -0.330 0.000 1.049 343 K CA 1.678 57.847 56.287 -0.197 0.000 0.931 343 K CB -0.247 32.178 32.500 -0.125 0.000 0.714 343 K HN 0.283 nan 8.250 nan 0.000 0.440 344 M N 1.039 120.397 119.600 -0.404 0.000 2.065 344 M HA -0.124 4.351 4.480 -0.007 0.000 0.259 344 M C 1.734 177.496 176.300 -0.896 0.000 1.069 344 M CA 1.639 56.543 55.300 -0.659 0.000 1.110 344 M CB -0.212 32.028 32.600 -0.601 0.000 1.328 344 M HN 0.196 nan 8.290 nan 0.000 0.405 345 L N -1.314 119.553 121.223 -0.594 0.000 2.201 345 L HA -0.142 4.193 4.340 -0.007 0.000 0.212 345 L C 2.114 178.900 176.870 -0.141 0.000 1.105 345 L CA 1.636 56.288 54.840 -0.314 0.000 0.775 345 L CB -0.914 41.008 42.059 -0.228 0.000 0.913 345 L HN 0.541 nan 8.230 nan 0.000 0.440 346 T N -5.557 108.797 114.554 -0.333 0.000 3.018 346 T HA 0.094 4.440 4.350 -0.007 0.000 0.246 346 T C 1.507 176.101 174.700 -0.176 0.000 1.026 346 T CA 0.011 61.929 62.100 -0.303 0.000 1.081 346 T CB 0.336 68.854 68.868 -0.583 0.000 0.970 346 T HN 0.224 nan 8.240 nan 0.000 0.475 347 E N 0.015 120.095 120.200 -0.199 0.000 2.391 347 E HA 0.274 4.619 4.350 -0.007 0.000 0.206 347 E C 1.574 178.093 176.600 -0.134 0.000 0.851 347 E CA -0.099 56.219 56.400 -0.136 0.000 1.059 347 E CB 0.518 30.144 29.700 -0.123 0.000 1.065 347 E HN 0.264 nan 8.360 nan 0.000 0.512 348 I N 0.541 120.979 120.570 -0.221 0.000 2.429 348 I HA -0.069 4.097 4.170 -0.007 0.000 0.247 348 I C 0.526 176.584 176.117 -0.099 0.000 1.099 348 I CA 0.849 62.022 61.300 -0.212 0.000 1.422 348 I CB -0.622 37.180 38.000 -0.329 0.000 1.112 348 I HN 0.022 nan 8.210 nan 0.000 0.430 349 Y N 3.656 123.876 120.300 -0.134 0.000 2.620 349 Y HA 0.323 4.868 4.550 -0.008 0.000 0.352 349 Y C 1.018 176.893 175.900 -0.040 0.000 1.140 349 Y CA -1.157 56.888 58.100 -0.092 0.000 1.529 349 Y CB -1.043 37.378 38.460 -0.066 0.000 1.321 349 Y HN 0.121 nan 8.280 nan 0.000 0.501 350 T N -2.329 112.297 114.554 0.121 0.000 2.896 350 T HA 0.303 4.648 4.350 -0.007 0.000 0.297 350 T C 0.856 175.622 174.700 0.111 0.000 1.108 350 T CA -0.969 61.166 62.100 0.058 0.000 1.004 350 T CB 2.219 71.085 68.868 -0.004 0.000 1.159 350 T HN 0.491 nan 8.240 nan 0.000 0.499 351 E N 0.406 120.609 120.200 0.005 0.000 2.085 351 E HA -0.244 4.101 4.350 -0.007 0.000 0.194 351 E C 1.293 177.840 176.600 -0.088 0.000 0.994 351 E CA 1.843 58.237 56.400 -0.009 0.000 0.801 351 E CB -0.130 29.523 29.700 -0.078 0.000 0.743 351 E HN 0.809 nan 8.360 nan 0.000 0.453 352 D N -0.172 120.085 120.400 -0.239 0.000 2.144 352 D HA -0.148 4.488 4.640 -0.007 0.000 0.199 352 D C 1.720 177.986 176.300 -0.057 0.000 0.984 352 D CA 1.187 55.069 54.000 -0.197 0.000 0.834 352 D CB -0.034 40.656 40.800 -0.182 0.000 0.955 352 D HN 0.116 nan 8.370 nan 0.000 0.465 353 N N -0.649 118.030 118.700 -0.035 0.000 2.188 353 N HA -0.109 4.627 4.740 -0.007 0.000 0.184 353 N C 1.570 177.051 175.510 -0.049 0.000 1.018 353 N CA 0.508 53.539 53.050 -0.032 0.000 0.858 353 N CB -0.417 38.026 38.487 -0.074 0.000 0.989 353 N HN 0.249 nan 8.380 nan 0.000 0.426 354 F N 1.096 120.999 119.950 -0.079 0.000 2.126 354 F HA -0.141 4.382 4.527 -0.007 0.000 0.299 354 F C 2.380 178.145 175.800 -0.058 0.000 1.096 354 F CA 0.716 58.602 58.000 -0.190 0.000 1.255 354 F CB -0.647 38.240 39.000 -0.189 0.000 0.997 354 F HN -0.178 nan 8.300 nan 0.000 0.479 355 V N 0.129 120.167 119.914 0.206 0.000 2.332 355 V HA -0.347 3.768 4.120 -0.007 0.000 0.248 355 V C 2.270 178.443 176.094 0.133 0.000 1.055 355 V CA 1.956 64.368 62.300 0.187 0.000 1.038 355 V CB -0.639 31.213 31.823 0.048 0.000 0.651 355 V HN 0.310 nan 8.190 nan 0.000 0.450 356 K N -0.900 119.533 120.400 0.055 0.000 2.057 356 K HA -0.165 4.151 4.320 -0.007 0.000 0.207 356 K C 2.077 178.636 176.600 -0.069 0.000 1.049 356 K CA 1.763 58.038 56.287 -0.021 0.000 0.931 356 K CB -0.334 32.117 32.500 -0.082 0.000 0.714 356 K HN 0.385 nan 8.250 nan 0.000 0.440 357 F N -0.171 119.670 119.950 -0.181 0.000 2.163 357 F HA -0.097 4.425 4.527 -0.008 0.000 0.297 357 F C 1.926 177.651 175.800 -0.125 0.000 1.094 357 F CA 1.081 58.937 58.000 -0.240 0.000 1.290 357 F CB -0.180 38.538 39.000 -0.471 0.000 1.017 357 F HN -0.086 nan 8.300 nan 0.000 0.483 358 F N 0.316 120.381 119.950 0.191 0.000 2.407 358 F HA -0.014 4.508 4.527 -0.008 0.000 0.299 358 F C 1.140 177.000 175.800 0.101 0.000 1.097 358 F CA 0.480 58.554 58.000 0.124 0.000 1.422 358 F CB -0.900 38.167 39.000 0.111 0.000 1.067 358 F HN -0.151 nan 8.300 nan 0.000 0.539 359 K N -0.042 120.516 120.400 0.263 0.000 3.125 359 K HA -0.132 4.184 4.320 -0.007 0.000 0.268 359 K C -0.417 176.390 176.600 0.344 0.000 1.078 359 K CA 0.491 56.916 56.287 0.230 0.000 0.775 359 K CB -2.214 30.384 32.500 0.164 0.000 1.253 359 K HN 0.233 nan 8.250 nan 0.000 0.486 360 V N -2.754 117.320 119.914 0.266 0.000 3.177 360 V HA 0.708 4.823 4.120 -0.007 0.000 0.319 360 V C 0.164 176.122 176.094 -0.225 0.000 1.125 360 V CA -1.371 61.029 62.300 0.166 0.000 1.029 360 V CB 1.772 33.674 31.823 0.132 0.000 1.119 360 V HN 0.138 nan 8.190 nan 0.000 0.452 361 L N 2.434 123.296 121.223 -0.603 0.000 2.334 361 L HA 0.696 5.031 4.340 -0.007 0.000 0.277 361 L C -0.360 176.376 176.870 -0.224 0.000 1.075 361 L CA 0.474 54.859 54.840 -0.757 0.000 0.804 361 L CB 1.010 42.373 42.059 -1.160 0.000 1.174 361 L HN 1.051 nan 8.230 nan 0.000 0.438 362 N N 0.944 119.458 118.700 -0.310 0.000 2.494 362 N HA 0.448 5.184 4.740 -0.007 0.000 0.270 362 N C -1.438 173.563 175.510 -0.849 0.000 1.285 362 N CA -0.831 51.880 53.050 -0.564 0.000 0.812 362 N CB 1.748 40.087 38.487 -0.247 0.000 1.557 362 N HN 0.585 nan 8.380 nan 0.000 0.487 363 R N 0.855 120.635 120.500 -1.200 0.000 2.734 363 R HA 0.161 4.497 4.340 -0.007 0.000 0.266 363 R C -0.163 176.152 176.300 0.025 0.000 1.044 363 R CA 0.110 55.905 56.100 -0.509 0.000 1.128 363 R CB 0.476 30.634 30.300 -0.238 0.000 1.010 363 R HN 0.437 nan 8.270 nan 0.000 0.461 364 K N 0.160 120.626 120.400 0.110 0.000 2.314 364 K HA 0.035 4.351 4.320 -0.007 0.000 0.198 364 K C 0.146 176.988 176.600 0.403 0.000 1.045 364 K CA 1.193 57.616 56.287 0.227 0.000 0.988 364 K CB 0.495 33.081 32.500 0.143 0.000 0.783 364 K HN 0.902 nan 8.250 nan 0.000 0.484 365 T N -4.135 110.557 114.554 0.231 0.000 2.906 365 T HA 0.209 4.555 4.350 -0.007 0.000 0.295 365 T C 0.495 174.914 174.700 -0.467 0.000 1.061 365 T CA -0.889 61.221 62.100 0.016 0.000 1.000 365 T CB 0.839 69.774 68.868 0.112 0.000 1.103 365 T HN 0.093 nan 8.240 nan 0.000 0.486 366 Y N 1.730 121.432 120.300 -0.997 0.000 2.151 366 Y HA -0.026 4.520 4.550 -0.008 0.000 0.284 366 Y C 1.726 177.510 175.900 -0.193 0.000 1.166 366 Y CA 1.529 59.086 58.100 -0.905 0.000 1.163 366 Y CB -0.208 37.948 38.460 -0.507 0.000 0.974 366 Y HN 0.610 nan 8.280 nan 0.000 0.511 367 L N 0.387 121.517 121.223 -0.155 0.000 2.591 367 L HA -0.021 4.315 4.340 -0.007 0.000 0.228 367 L C 0.599 177.202 176.870 -0.445 0.000 1.133 367 L CA 0.203 54.889 54.840 -0.257 0.000 0.880 367 L CB -0.354 41.632 42.059 -0.122 0.000 1.033 367 L HN 0.143 nan 8.230 nan 0.000 0.450 368 N N 1.197 119.775 118.700 -0.205 0.000 3.331 368 N HA 0.090 4.826 4.740 -0.007 0.000 0.303 368 N C -0.584 174.948 175.510 0.036 0.000 1.326 368 N CA -0.284 52.696 53.050 -0.118 0.000 1.207 368 N CB -0.294 38.197 38.487 0.007 0.000 1.477 368 N HN 0.120 nan 8.380 nan 0.000 0.541 369 F N -1.642 118.356 119.950 0.081 0.000 2.594 369 F HA 0.675 5.198 4.527 -0.007 0.000 0.335 369 F C 0.080 175.982 175.800 0.169 0.000 1.058 369 F CA -1.345 56.787 58.000 0.220 0.000 0.981 369 F CB 0.744 39.908 39.000 0.273 0.000 1.289 369 F HN -0.165 nan 8.300 nan 0.000 0.490 370 D N 0.062 120.756 120.400 0.491 0.000 2.277 370 D HA 0.262 4.898 4.640 -0.007 0.000 0.250 370 D C -0.810 175.686 176.300 0.327 0.000 1.032 370 D CA -0.544 53.632 54.000 0.293 0.000 0.947 370 D CB 1.607 42.549 40.800 0.238 0.000 1.159 370 D HN 0.498 nan 8.370 nan 0.000 0.460 371 K N 0.599 121.100 120.400 0.168 0.000 2.278 371 K HA 0.510 4.825 4.320 -0.007 0.000 0.237 371 K C -0.766 175.854 176.600 0.033 0.000 1.229 371 K CA -0.192 56.164 56.287 0.115 0.000 1.155 371 K CB 0.310 32.848 32.500 0.063 0.000 1.590 371 K HN 0.306 nan 8.250 nan 0.000 0.290 372 A N 1.094 123.926 122.820 0.021 0.000 2.437 372 A HA 0.529 4.845 4.320 -0.007 0.000 0.293 372 A C -1.058 176.335 177.584 -0.318 0.000 1.038 372 A CA -0.701 51.209 52.037 -0.212 0.000 0.708 372 A CB 1.260 20.142 19.000 -0.196 0.000 1.251 372 A HN 0.179 nan 8.150 nan 0.000 0.409 373 V N 2.248 121.855 119.914 -0.512 0.000 2.555 373 V HA 0.686 4.801 4.120 -0.007 0.000 0.302 373 V C -1.080 174.629 176.094 -0.641 0.000 1.038 373 V CA -0.389 61.675 62.300 -0.393 0.000 0.887 373 V CB 1.337 32.970 31.823 -0.316 0.000 0.991 373 V HN 0.720 nan 8.190 nan 0.000 0.434 374 F N 2.300 122.283 119.950 0.055 0.000 2.520 374 F HA 0.630 5.153 4.527 -0.007 0.000 0.322 374 F C 0.111 175.951 175.800 0.067 0.000 1.103 374 F CA -1.034 57.007 58.000 0.068 0.000 0.926 374 F CB 1.875 40.971 39.000 0.160 0.000 1.154 374 F HN 0.284 nan 8.300 nan 0.000 0.453 375 K N 4.022 124.496 120.400 0.123 0.000 2.276 375 K HA 0.617 4.932 4.320 -0.007 0.000 0.283 375 K C -0.822 175.721 176.600 -0.095 0.000 1.044 375 K CA -0.135 56.056 56.287 -0.159 0.000 0.944 375 K CB 0.344 32.721 32.500 -0.205 0.000 1.012 375 K HN 0.653 nan 8.250 nan 0.000 0.472 376 I N -0.249 120.202 120.570 -0.198 0.000 3.145 376 I HA 0.625 4.791 4.170 -0.007 0.000 0.313 376 I C -1.063 174.948 176.117 -0.177 0.000 1.122 376 I CA -1.108 60.102 61.300 -0.150 0.000 0.987 376 I CB 2.401 40.394 38.000 -0.012 0.000 1.236 376 I HN 0.440 nan 8.210 nan 0.000 0.453 377 N N 2.487 121.105 118.700 -0.137 0.000 2.577 377 N HA 0.406 5.142 4.740 -0.007 0.000 0.275 377 N C -0.240 175.189 175.510 -0.135 0.000 1.091 377 N CA -0.768 52.205 53.050 -0.128 0.000 0.843 377 N CB 1.410 39.840 38.487 -0.096 0.000 1.295 377 N HN 0.851 nan 8.380 nan 0.000 0.530 378 I N 0.398 120.831 120.570 -0.229 0.000 3.793 378 I HA 0.173 4.339 4.170 -0.007 0.000 0.315 378 I C 0.676 176.680 176.117 -0.188 0.000 1.275 378 I CA -0.061 61.015 61.300 -0.373 0.000 1.214 378 I CB 0.256 37.692 38.000 -0.940 0.000 1.018 378 I HN 0.085 nan 8.210 nan 0.000 0.439 379 V N 1.745 121.590 119.914 -0.116 0.000 2.307 379 V HA -0.009 4.107 4.120 -0.007 0.000 0.245 379 V C -1.301 174.784 176.094 -0.016 0.000 1.045 379 V CA 1.186 63.455 62.300 -0.052 0.000 1.024 379 V CB -1.644 30.157 31.823 -0.037 0.000 0.651 379 V HN 0.380 nan 8.190 nan 0.000 0.449 380 P HA 0.027 nan 4.420 nan 0.000 0.267 380 P C 0.593 177.905 177.300 0.019 0.000 1.209 380 P CA 0.396 63.498 63.100 0.002 0.000 0.763 380 P CB 0.390 32.089 31.700 -0.003 0.000 0.816 381 K N 3.510 123.924 120.400 0.022 0.000 2.160 381 K HA -0.154 4.161 4.320 -0.007 0.000 0.206 381 K C 1.315 177.929 176.600 0.023 0.000 1.047 381 K CA 1.762 58.065 56.287 0.026 0.000 0.930 381 K CB -0.346 32.167 32.500 0.021 0.000 0.720 381 K HN 0.349 nan 8.250 nan 0.000 0.450 382 V N -1.286 118.640 119.914 0.019 0.000 3.141 382 V HA -0.053 4.063 4.120 -0.007 0.000 0.265 382 V C 1.064 177.178 176.094 0.033 0.000 1.126 382 V CA 1.400 63.712 62.300 0.020 0.000 1.141 382 V CB -0.447 31.383 31.823 0.013 0.000 0.743 382 V HN 0.235 nan 8.190 nan 0.000 0.492 383 N N -1.085 117.640 118.700 0.042 0.000 2.482 383 N HA 0.206 4.942 4.740 -0.007 0.000 0.179 383 N C -0.223 175.360 175.510 0.122 0.000 1.039 383 N CA 0.659 53.754 53.050 0.075 0.000 0.884 383 N CB 0.411 38.924 38.487 0.043 0.000 1.113 383 N HN 0.722 nan 8.380 nan 0.000 0.440 384 Y N -0.167 120.055 120.300 -0.131 0.000 2.521 384 Y HA 0.384 4.930 4.550 -0.006 0.000 0.332 384 Y C -1.229 174.571 175.900 -0.167 0.000 1.121 384 Y CA -0.994 56.946 58.100 -0.267 0.000 1.037 384 Y CB 1.150 39.306 38.460 -0.506 0.000 1.330 384 Y HN -0.035 nan 8.280 nan 0.000 0.452 385 T N 2.425 116.756 114.554 -0.371 0.000 2.916 385 T HA 0.451 4.797 4.350 -0.007 0.000 0.292 385 T C 0.838 175.379 174.700 -0.266 0.000 1.055 385 T CA -0.745 61.250 62.100 -0.173 0.000 1.009 385 T CB 1.496 70.322 68.868 -0.070 0.000 1.118 385 T HN 0.669 nan 8.240 nan 0.000 0.497 386 I N -0.246 120.281 120.570 -0.072 0.000 2.208 386 I HA -0.153 4.013 4.170 -0.007 0.000 0.245 386 I C 1.757 177.708 176.117 -0.277 0.000 1.097 386 I CA 1.692 62.916 61.300 -0.126 0.000 1.363 386 I CB -0.248 37.721 38.000 -0.051 0.000 1.051 386 I HN 0.689 nan 8.210 nan 0.000 0.413 387 Y N -0.148 120.117 120.300 -0.059 0.000 2.397 387 Y HA -0.088 4.459 4.550 -0.005 0.000 0.292 387 Y C 1.782 177.647 175.900 -0.058 0.000 1.115 387 Y CA 0.826 58.912 58.100 -0.023 0.000 1.208 387 Y CB 0.154 38.614 38.460 -0.001 0.000 1.046 387 Y HN 0.132 nan 8.280 nan 0.000 0.552 388 D N -1.595 118.780 120.400 -0.041 0.000 2.469 388 D HA 0.215 4.851 4.640 -0.007 0.000 0.213 388 D C 1.497 177.641 176.300 -0.261 0.000 1.135 388 D CA 0.912 54.865 54.000 -0.078 0.000 0.834 388 D CB 0.456 41.238 40.800 -0.029 0.000 1.009 388 D HN 0.310 nan 8.370 nan 0.000 0.507 389 G N 1.561 109.978 108.800 -0.638 0.000 2.583 389 G HA2 -0.388 3.567 3.960 -0.007 0.000 0.292 389 G HA3 -0.388 3.567 3.960 -0.007 0.000 0.292 389 G C 0.758 175.117 174.900 -0.902 0.000 1.203 389 G CA 0.275 44.607 45.100 -1.279 0.000 0.987 389 G HN 0.218 nan 8.290 nan 0.000 0.554 390 F N 1.936 121.745 119.950 -0.236 0.000 2.456 390 F HA 0.179 4.701 4.527 -0.007 0.000 0.298 390 F C 1.943 177.759 175.800 0.027 0.000 1.104 390 F CA 1.058 59.080 58.000 0.037 0.000 1.435 390 F CB 0.030 39.166 39.000 0.227 0.000 1.078 390 F HN 0.142 nan 8.300 nan 0.000 0.546 391 N N 1.920 120.719 118.700 0.165 0.000 3.331 391 N HA 0.130 4.866 4.740 -0.007 0.000 0.303 391 N C -0.385 175.157 175.510 0.052 0.000 1.326 391 N CA 0.068 53.197 53.050 0.131 0.000 1.207 391 N CB -0.103 38.474 38.487 0.150 0.000 1.477 391 N HN 0.174 nan 8.380 nan 0.000 0.541 392 L N 1.581 122.832 121.223 0.046 0.000 2.559 392 L HA -0.006 4.330 4.340 -0.007 0.000 0.274 392 L C 1.443 178.320 176.870 0.012 0.000 1.205 392 L CA -0.052 54.798 54.840 0.016 0.000 0.907 392 L CB 0.116 42.188 42.059 0.023 0.000 1.153 392 L HN 0.250 nan 8.230 nan 0.000 0.490 393 R N 2.840 123.342 120.500 0.004 0.000 2.679 393 R HA -0.036 4.299 4.340 -0.007 0.000 0.268 393 R C 0.525 176.822 176.300 -0.004 0.000 1.044 393 R CA -0.331 55.767 56.100 -0.002 0.000 1.105 393 R CB 0.052 30.348 30.300 -0.006 0.000 0.989 393 R HN 0.715 nan 8.270 nan 0.000 0.447 394 N N -0.246 118.449 118.700 -0.008 0.000 2.727 394 N HA -0.193 4.543 4.740 -0.007 0.000 0.249 394 N C -1.421 174.087 175.510 -0.002 0.000 1.048 394 N CA 1.595 54.640 53.050 -0.008 0.000 0.714 394 N CB -0.747 37.734 38.487 -0.010 0.000 0.959 394 N HN 0.960 nan 8.380 nan 0.000 0.544 395 T N -3.817 110.738 114.554 0.002 0.000 2.838 395 T HA 0.495 4.840 4.350 -0.007 0.000 0.292 395 T C 1.183 175.887 174.700 0.007 0.000 1.113 395 T CA -0.219 61.885 62.100 0.007 0.000 1.008 395 T CB 0.782 69.660 68.868 0.016 0.000 1.259 395 T HN 0.072 nan 8.240 nan 0.000 0.520 396 N N 0.454 119.160 118.700 0.009 0.000 2.519 396 N HA -0.030 4.706 4.740 -0.007 0.000 0.186 396 N C 1.380 176.902 175.510 0.019 0.000 1.062 396 N CA 0.826 53.881 53.050 0.009 0.000 0.910 396 N CB -0.772 37.721 38.487 0.009 0.000 0.958 396 N HN 0.654 nan 8.380 nan 0.000 0.445 397 L N -0.989 120.253 121.223 0.031 0.000 2.558 397 L HA 0.291 4.627 4.340 -0.007 0.000 0.225 397 L C 2.202 179.099 176.870 0.045 0.000 1.128 397 L CA 0.372 55.245 54.840 0.055 0.000 0.868 397 L CB -0.285 41.824 42.059 0.083 0.000 1.006 397 L HN 0.242 nan 8.230 nan 0.000 0.454 398 A N 0.585 123.413 122.820 0.013 0.000 1.968 398 A HA 0.190 4.505 4.320 -0.007 0.000 0.217 398 A C 1.405 178.952 177.584 -0.062 0.000 1.169 398 A CA 1.039 53.069 52.037 -0.012 0.000 0.638 398 A CB -0.230 18.759 19.000 -0.018 0.000 0.812 398 A HN 0.313 nan 8.150 nan 0.000 0.446 399 A N -1.124 121.658 122.820 -0.063 0.000 2.295 399 A HA 0.511 4.827 4.320 -0.007 0.000 0.318 399 A C 0.460 177.966 177.584 -0.129 0.000 1.134 399 A CA -0.256 51.713 52.037 -0.114 0.000 0.827 399 A CB 0.150 19.108 19.000 -0.070 0.000 1.136 399 A HN 0.479 nan 8.150 nan 0.000 0.493 400 N N -0.079 118.476 118.700 -0.242 0.000 2.714 400 N HA -0.216 4.520 4.740 -0.007 0.000 0.250 400 N C -0.472 175.045 175.510 0.013 0.000 1.117 400 N CA 1.443 54.401 53.050 -0.153 0.000 0.719 400 N CB -1.629 36.868 38.487 0.018 0.000 1.081 400 N HN 0.970 nan 8.380 nan 0.000 0.557 401 F N -1.864 118.129 119.950 0.072 0.000 3.090 401 F HA -0.275 4.248 4.527 -0.007 0.000 0.282 401 F C 1.308 177.223 175.800 0.193 0.000 0.923 401 F CA 0.548 58.606 58.000 0.096 0.000 0.977 401 F CB -2.165 36.822 39.000 -0.021 0.000 0.954 401 F HN 0.166 nan 8.300 nan 0.000 0.695 402 N N 0.577 119.413 118.700 0.226 0.000 2.289 402 N HA -0.096 4.640 4.740 -0.007 0.000 0.184 402 N C 2.197 177.807 175.510 0.167 0.000 1.016 402 N CA 1.303 54.457 53.050 0.174 0.000 0.872 402 N CB -0.479 38.060 38.487 0.087 0.000 0.973 402 N HN 0.606 nan 8.380 nan 0.000 0.433 403 G N 0.432 109.356 108.800 0.206 0.000 2.432 403 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.219 403 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.219 403 G C 1.365 176.417 174.900 0.253 0.000 1.135 403 G CA 0.395 45.646 45.100 0.251 0.000 0.767 403 G HN 0.383 nan 8.290 nan 0.000 0.550 404 Q N -0.246 119.696 119.800 0.236 0.000 2.425 404 Q HA 0.064 4.400 4.340 -0.007 0.000 0.204 404 Q C 0.534 176.427 176.000 -0.178 0.000 0.933 404 Q CA -0.398 55.434 55.803 0.049 0.000 0.939 404 Q CB 0.191 29.047 28.738 0.197 0.000 1.044 404 Q HN 0.287 nan 8.270 nan 0.000 0.513 405 N N 1.319 119.966 118.700 -0.089 0.000 2.420 405 N HA -0.033 4.703 4.740 -0.007 0.000 0.262 405 N C 0.698 175.898 175.510 -0.517 0.000 1.144 405 N CA 0.364 53.124 53.050 -0.483 0.000 0.952 405 N CB 1.267 39.563 38.487 -0.319 0.000 1.081 405 N HN 0.119 nan 8.380 nan 0.000 0.480 406 T N 0.348 114.446 114.554 -0.760 0.000 3.035 406 T HA -0.055 4.290 4.350 -0.007 0.000 0.268 406 T C 1.271 175.783 174.700 -0.312 0.000 1.109 406 T CA 0.751 62.424 62.100 -0.712 0.000 1.119 406 T CB 0.180 68.449 68.868 -0.997 0.000 0.900 406 T HN 0.622 nan 8.240 nan 0.000 0.503 407 E N 0.786 120.813 120.200 -0.288 0.000 2.060 407 E HA 0.039 4.384 4.350 -0.007 0.000 0.189 407 E C 2.075 178.610 176.600 -0.109 0.000 0.974 407 E CA 0.471 56.774 56.400 -0.161 0.000 0.808 407 E CB -0.065 29.538 29.700 -0.163 0.000 0.768 407 E HN 0.536 nan 8.360 nan 0.000 0.453 408 I N 1.207 121.700 120.570 -0.128 0.000 2.233 408 I HA -0.182 3.984 4.170 -0.007 0.000 0.243 408 I C 1.580 177.685 176.117 -0.021 0.000 1.093 408 I CA 0.707 61.969 61.300 -0.064 0.000 1.380 408 I CB -0.118 37.849 38.000 -0.056 0.000 1.067 408 I HN 0.038 nan 8.210 nan 0.000 0.413 409 N N 1.803 120.503 118.700 0.001 0.000 2.758 409 N HA -0.028 4.707 4.740 -0.007 0.000 0.293 409 N C 1.020 176.586 175.510 0.094 0.000 1.273 409 N CA -0.097 52.991 53.050 0.064 0.000 1.022 409 N CB -0.500 38.074 38.487 0.145 0.000 1.334 409 N HN 0.314 nan 8.380 nan 0.000 0.519 410 N N 0.232 118.956 118.700 0.039 0.000 2.289 410 N HA -0.178 4.558 4.740 -0.007 0.000 0.184 410 N C 1.088 176.609 175.510 0.018 0.000 1.016 410 N CA 0.791 53.869 53.050 0.047 0.000 0.872 410 N CB -0.102 38.393 38.487 0.014 0.000 0.973 410 N HN 0.325 nan 8.380 nan 0.000 0.433 411 M N 0.598 120.186 119.600 -0.019 0.000 2.358 411 M HA 0.006 4.481 4.480 -0.007 0.000 0.264 411 M C 0.857 177.080 176.300 -0.130 0.000 1.064 411 M CA 0.823 56.093 55.300 -0.050 0.000 1.093 411 M CB -0.635 31.942 32.600 -0.037 0.000 1.401 411 M HN 0.228 nan 8.290 nan 0.000 0.440 412 N N -0.483 118.059 118.700 -0.263 0.000 2.299 412 N HA 0.101 4.836 4.740 -0.007 0.000 0.187 412 N C -0.809 174.099 175.510 -1.003 0.000 1.099 412 N CA 0.322 53.016 53.050 -0.593 0.000 0.867 412 N CB 0.616 38.677 38.487 -0.711 0.000 0.974 412 N HN 0.161 nan 8.380 nan 0.000 0.477 413 F N 0.388 120.241 119.950 -0.162 0.000 2.610 413 F HA 0.266 4.788 4.527 -0.008 0.000 0.355 413 F C -0.112 175.714 175.800 0.043 0.000 1.140 413 F CA -0.783 57.117 58.000 -0.167 0.000 1.037 413 F CB 1.268 39.922 39.000 -0.577 0.000 1.287 413 F HN -0.379 nan 8.300 nan 0.000 0.457 414 T N 2.989 117.676 114.554 0.222 0.000 2.727 414 T HA 0.160 4.506 4.350 -0.007 0.000 0.298 414 T C 0.063 174.911 174.700 0.245 0.000 0.942 414 T CA -0.659 61.550 62.100 0.182 0.000 0.997 414 T CB 0.462 69.370 68.868 0.066 0.000 0.917 414 T HN 0.406 nan 8.240 nan 0.000 0.487 415 K N 4.332 124.873 120.400 0.236 0.000 2.416 415 K HA 0.279 4.595 4.320 -0.007 0.000 0.283 415 K C -0.541 176.007 176.600 -0.087 0.000 1.037 415 K CA -0.237 56.041 56.287 -0.014 0.000 0.995 415 K CB 0.291 32.793 32.500 0.003 0.000 0.938 415 K HN 0.531 nan 8.250 nan 0.000 0.475 416 L N 4.496 125.593 121.223 -0.211 0.000 2.331 416 L HA 0.519 4.855 4.340 -0.007 0.000 0.275 416 L C -0.010 176.800 176.870 -0.099 0.000 1.022 416 L CA -0.775 53.968 54.840 -0.161 0.000 0.812 416 L CB 1.676 43.495 42.059 -0.399 0.000 1.257 416 L HN 0.682 nan 8.230 nan 0.000 0.435 417 K N 0.000 120.417 120.400 0.029 0.000 2.780 417 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 417 K CA 0.000 56.318 56.287 0.052 0.000 0.838 417 K CB 0.000 32.512 32.500 0.019 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543