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 2gk9_1_D DATA FIRST_RESID 45 DATA SEQUENCE DPLVGVFLWG VAHSINELSQ VPPPVMLLPD DFKASSKIKV NNHLFHRENL DATA SEQUENCE PSHFKFKEYC PQVFRNLRDR FGIDDQDYLV SLTRNPPSES EXXXXRFLIS DATA SEQUENCE YDRTLVIKEV SSEDIADMHS NLSNYHQYIV KCHGNTLLPQ FLGMYRVSVD DATA SEQUENCE NEDSYMLVMR NMFSHRLPVH RKYDLKGXXX XXXXXXXXXX XXXXTLRDMD DATA SEQUENCE FLNKNQKVYI GEEEKKIFLE KLKRDVEFLV QLKIMDYSLL LGIHDIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEVYFMGLID ILXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH PEQYAKRFLD FIT 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.271 176.300 -0.048 0.000 2.045 45 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 45 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 46 P HA -0.173 nan 4.420 nan 0.000 0.211 46 P C 1.661 178.904 177.300 -0.095 0.000 1.181 46 P CA 0.658 63.693 63.100 -0.108 0.000 0.929 46 P CB 0.136 31.782 31.700 -0.090 0.000 0.789 47 L N -0.739 120.459 121.223 -0.042 0.000 2.021 47 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 47 L C 2.195 179.096 176.870 0.051 0.000 1.074 47 L CA 1.859 56.701 54.840 0.003 0.000 0.760 47 L CB -0.939 41.128 42.059 0.015 0.000 0.889 47 L HN -0.196 nan 8.230 nan 0.000 0.433 48 V N 0.065 120.005 119.914 0.043 0.000 2.626 48 V HA -0.134 3.985 4.120 -0.001 0.000 0.252 48 V C 2.463 178.628 176.094 0.118 0.000 1.067 48 V CA 1.623 63.991 62.300 0.113 0.000 1.081 48 V CB -0.756 31.109 31.823 0.071 0.000 0.686 48 V HN 0.695 nan 8.190 nan 0.000 0.468 49 G N -0.677 108.118 108.800 -0.008 0.000 2.426 49 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.214 49 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.214 49 G C 1.602 176.401 174.900 -0.168 0.000 1.156 49 G CA 0.951 46.000 45.100 -0.086 0.000 0.802 49 G HN 0.368 nan 8.290 nan 0.000 0.534 50 V N 0.944 120.723 119.914 -0.226 0.000 2.343 50 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 50 V C 2.307 178.320 176.094 -0.134 0.000 1.051 50 V CA 1.729 63.823 62.300 -0.342 0.000 1.036 50 V CB -0.749 30.873 31.823 -0.334 0.000 0.654 50 V HN 0.359 nan 8.190 nan 0.000 0.451 51 F N 1.282 121.165 119.950 -0.111 0.000 2.027 51 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 51 F C 2.038 177.673 175.800 -0.275 0.000 1.129 51 F CA 2.053 60.009 58.000 -0.074 0.000 1.195 51 F CB -0.863 38.145 39.000 0.014 0.000 0.960 51 F HN 0.065 nan 8.300 nan 0.000 0.485 52 L N -1.051 119.851 121.223 -0.534 0.000 1.971 52 L HA -0.259 4.080 4.340 -0.001 0.000 0.215 52 L C 2.378 178.943 176.870 -0.508 0.000 1.072 52 L CA 2.158 56.619 54.840 -0.632 0.000 0.758 52 L CB -1.582 40.303 42.059 -0.291 0.000 0.889 52 L HN 0.474 nan 8.230 nan 0.000 0.433 53 W N 1.149 122.145 121.300 -0.508 0.000 2.277 53 W HA -0.280 4.379 4.660 -0.001 0.000 0.327 53 W C 2.379 178.580 176.519 -0.529 0.000 1.284 53 W CA 2.389 59.466 57.345 -0.447 0.000 1.277 53 W CB -0.703 28.485 29.460 -0.454 0.000 1.141 53 W HN 0.152 nan 8.180 nan 0.000 0.482 54 G N -0.424 107.952 108.800 -0.708 0.000 2.421 54 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.216 54 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.216 54 G C 1.457 175.821 174.900 -0.894 0.000 1.171 54 G CA 1.618 45.910 45.100 -1.347 0.000 0.775 54 G HN 0.283 nan 8.290 nan 0.000 0.543 55 V N 1.473 120.837 119.914 -0.917 0.000 2.324 55 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 55 V C 3.278 179.135 176.094 -0.395 0.000 1.060 55 V CA 2.262 64.165 62.300 -0.662 0.000 1.042 55 V CB -0.769 30.531 31.823 -0.872 0.000 0.650 55 V HN 0.510 nan 8.190 nan 0.000 0.450 56 A N -0.997 121.557 122.820 -0.444 0.000 1.832 56 A HA -0.248 4.071 4.320 -0.001 0.000 0.214 56 A C 2.232 179.633 177.584 -0.305 0.000 1.204 56 A CA 1.729 53.565 52.037 -0.334 0.000 0.606 56 A CB -1.098 17.697 19.000 -0.342 0.000 0.849 56 A HN 0.678 nan 8.150 nan 0.000 0.445 57 H N 1.166 119.901 119.070 -0.559 0.000 2.267 57 H HA -0.228 4.328 4.556 -0.001 0.000 0.291 57 H C 2.401 177.568 175.328 -0.269 0.000 1.094 57 H CA 3.105 58.842 56.048 -0.519 0.000 1.227 57 H CB -0.279 28.953 29.762 -0.884 0.000 1.351 57 H HN 0.556 nan 8.280 nan 0.000 0.483 58 S N 0.609 116.226 115.700 -0.138 0.000 2.348 58 S HA -0.134 4.336 4.470 -0.001 0.000 0.221 58 S C 2.486 177.065 174.600 -0.036 0.000 1.033 58 S CA 1.475 59.664 58.200 -0.018 0.000 1.010 58 S CB -0.954 62.376 63.200 0.217 0.000 0.891 58 S HN 0.484 nan 8.310 nan 0.000 0.442 59 I N 2.781 123.349 120.570 -0.004 0.000 2.423 59 I HA -0.196 3.973 4.170 -0.001 0.000 0.254 59 I C 1.853 177.953 176.117 -0.028 0.000 1.151 59 I CA 1.420 62.744 61.300 0.040 0.000 1.421 59 I CB -0.667 37.377 38.000 0.075 0.000 1.079 59 I HN 0.400 nan 8.210 nan 0.000 0.431 60 N N -0.025 118.608 118.700 -0.111 0.000 2.409 60 N HA -0.091 4.649 4.740 -0.001 0.000 0.174 60 N C 1.615 177.040 175.510 -0.141 0.000 1.037 60 N CA 0.291 53.268 53.050 -0.121 0.000 0.898 60 N CB 0.127 38.522 38.487 -0.153 0.000 1.010 60 N HN 0.153 nan 8.380 nan 0.000 0.445 61 E N 0.308 120.384 120.200 -0.207 0.000 2.371 61 E HA 0.138 4.487 4.350 -0.001 0.000 0.194 61 E C 1.486 178.033 176.600 -0.087 0.000 1.012 61 E CA 0.158 56.448 56.400 -0.183 0.000 0.860 61 E CB 0.201 29.719 29.700 -0.303 0.000 0.811 61 E HN 0.253 nan 8.360 nan 0.000 0.502 62 L N 0.217 121.408 121.223 -0.053 0.000 2.068 62 L HA -0.133 4.206 4.340 -0.001 0.000 0.204 62 L C 2.314 179.178 176.870 -0.010 0.000 1.076 62 L CA 1.605 56.441 54.840 -0.007 0.000 0.753 62 L CB -0.692 41.389 42.059 0.036 0.000 0.910 62 L HN 0.291 nan 8.230 nan 0.000 0.439 63 S N -0.701 114.991 115.700 -0.013 0.000 2.380 63 S HA -0.300 4.170 4.470 -0.001 0.000 0.229 63 S C 1.721 176.310 174.600 -0.018 0.000 1.043 63 S CA 1.169 59.363 58.200 -0.011 0.000 1.038 63 S CB -0.506 62.685 63.200 -0.014 0.000 0.872 63 S HN 0.336 nan 8.310 nan 0.000 0.456 64 Q N 0.838 120.620 119.800 -0.030 0.000 2.557 64 Q HA 0.361 4.700 4.340 -0.001 0.000 0.217 64 Q C -0.452 175.536 176.000 -0.020 0.000 0.978 64 Q CA 0.105 55.891 55.803 -0.028 0.000 0.950 64 Q CB -0.415 28.300 28.738 -0.039 0.000 0.991 64 Q HN 0.495 nan 8.270 nan 0.000 0.533 65 V N 2.447 122.352 119.914 -0.016 0.000 2.487 65 V HA 0.360 4.479 4.120 -0.001 0.000 0.298 65 V C -2.351 173.736 176.094 -0.011 0.000 1.028 65 V CA -2.147 60.146 62.300 -0.012 0.000 0.860 65 V CB 2.150 33.968 31.823 -0.009 0.000 0.991 65 V HN 0.097 nan 8.190 nan 0.000 0.427 66 P HA 0.285 nan 4.420 nan 0.000 0.276 66 P C -2.718 174.573 177.300 -0.016 0.000 1.243 66 P CA -1.531 61.563 63.100 -0.011 0.000 0.768 66 P CB 0.444 32.139 31.700 -0.009 0.000 0.856 67 P HA 0.192 nan 4.420 nan 0.000 0.271 67 P C -2.150 175.134 177.300 -0.027 0.000 1.226 67 P CA -1.174 61.910 63.100 -0.027 0.000 0.765 67 P CB -0.504 31.179 31.700 -0.028 0.000 0.835 68 P HA 0.033 nan 4.420 nan 0.000 0.274 68 P C 1.083 178.368 177.300 -0.025 0.000 1.231 68 P CA -0.372 62.712 63.100 -0.027 0.000 0.790 68 P CB 0.952 32.632 31.700 -0.033 0.000 0.951 69 V N -0.750 119.157 119.914 -0.012 0.000 2.591 69 V HA 0.038 4.158 4.120 -0.001 0.000 0.249 69 V C 1.119 177.218 176.094 0.009 0.000 1.053 69 V CA 1.189 63.487 62.300 -0.004 0.000 1.068 69 V CB -1.132 30.691 31.823 0.000 0.000 0.689 69 V HN 0.589 nan 8.190 nan 0.000 0.462 70 M N 1.169 120.776 119.600 0.011 0.000 2.197 70 M HA 0.540 5.020 4.480 -0.001 0.000 0.301 70 M C -1.209 175.112 176.300 0.035 0.000 0.987 70 M CA -0.579 54.742 55.300 0.035 0.000 0.921 70 M CB 1.911 34.533 32.600 0.036 0.000 1.569 70 M HN 0.024 nan 8.290 nan 0.000 0.431 71 L N 5.682 126.946 121.223 0.067 0.000 2.485 71 L HA 0.207 4.547 4.340 -0.001 0.000 0.279 71 L C -0.656 176.325 176.870 0.185 0.000 1.124 71 L CA -0.413 54.459 54.840 0.052 0.000 0.888 71 L CB -0.406 41.700 42.059 0.078 0.000 1.217 71 L HN 0.682 nan 8.230 nan 0.000 0.464 72 L N 6.760 128.045 121.223 0.104 0.000 2.456 72 L HA 0.291 4.630 4.340 -0.001 0.000 0.257 72 L C -1.136 175.893 176.870 0.266 0.000 1.162 72 L CA -1.272 53.656 54.840 0.147 0.000 0.808 72 L CB -0.063 42.041 42.059 0.076 0.000 1.136 72 L HN 0.231 nan 8.230 nan 0.000 0.466 73 P HA -0.146 nan 4.420 nan 0.000 0.215 73 P C 0.756 178.209 177.300 0.256 0.000 1.157 73 P CA 1.193 64.451 63.100 0.263 0.000 0.868 73 P CB 0.199 31.972 31.700 0.122 0.000 0.788 74 D N -0.609 119.879 120.400 0.146 0.000 2.221 74 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 74 D C 1.193 177.544 176.300 0.085 0.000 0.982 74 D CA 1.105 55.169 54.000 0.107 0.000 0.857 74 D CB -0.539 40.303 40.800 0.069 0.000 0.934 74 D HN 0.201 nan 8.370 nan 0.000 0.475 75 D N -0.559 119.860 120.400 0.032 0.000 2.269 75 D HA -0.082 4.558 4.640 -0.001 0.000 0.208 75 D C 1.539 177.715 176.300 -0.206 0.000 0.963 75 D CA 0.404 54.331 54.000 -0.123 0.000 0.864 75 D CB -0.351 40.293 40.800 -0.261 0.000 0.936 75 D HN 0.295 nan 8.370 nan 0.000 0.505 76 F N 0.739 120.694 119.950 0.009 0.000 2.743 76 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 76 F C 1.767 177.604 175.800 0.061 0.000 1.131 76 F CA 0.429 58.420 58.000 -0.014 0.000 1.426 76 F CB 0.152 39.131 39.000 -0.036 0.000 1.116 76 F HN -0.057 nan 8.300 nan 0.000 0.583 77 K N 0.107 120.650 120.400 0.239 0.000 2.353 77 K HA 0.423 4.743 4.320 -0.001 0.000 0.195 77 K C 0.881 177.601 176.600 0.201 0.000 1.031 77 K CA 0.195 56.620 56.287 0.230 0.000 1.079 77 K CB 0.129 32.732 32.500 0.172 0.000 0.857 77 K HN 0.036 nan 8.250 nan 0.000 0.535 78 A N 2.089 124.996 122.820 0.145 0.000 2.466 78 A HA 0.312 4.632 4.320 -0.001 0.000 0.238 78 A C 0.327 178.000 177.584 0.147 0.000 1.074 78 A CA 0.145 52.247 52.037 0.108 0.000 0.774 78 A CB 0.368 19.396 19.000 0.046 0.000 1.015 78 A HN 0.328 nan 8.150 nan 0.000 0.498 79 S N -0.288 115.471 115.700 0.100 0.000 2.688 79 S HA 0.740 5.209 4.470 -0.001 0.000 0.275 79 S C -0.792 173.832 174.600 0.040 0.000 1.175 79 S CA 0.171 58.409 58.200 0.063 0.000 0.818 79 S CB 1.371 64.594 63.200 0.037 0.000 1.157 79 S HN 2.179 nan 8.310 nan 0.000 0.482 80 S N 0.797 116.503 115.700 0.010 0.000 2.653 80 S HA 0.544 5.013 4.470 -0.001 0.000 0.268 80 S C -2.025 172.609 174.600 0.057 0.000 1.153 80 S CA -0.733 57.503 58.200 0.059 0.000 1.036 80 S CB 0.269 63.534 63.200 0.109 0.000 1.103 80 S HN 0.804 nan 8.310 nan 0.000 0.466 81 K N 4.491 124.931 120.400 0.068 0.000 2.397 81 K HA 0.653 4.972 4.320 -0.001 0.000 0.253 81 K C -1.145 175.521 176.600 0.110 0.000 0.932 81 K CA -0.711 55.618 56.287 0.070 0.000 0.795 81 K CB 1.847 34.355 32.500 0.013 0.000 1.159 81 K HN 0.565 nan 8.250 nan 0.000 0.424 82 I N 1.328 121.994 120.570 0.160 0.000 2.474 82 I HA 0.405 4.574 4.170 -0.001 0.000 0.294 82 I C -0.528 175.603 176.117 0.024 0.000 1.005 82 I CA -0.862 60.506 61.300 0.114 0.000 1.113 82 I CB 1.846 39.938 38.000 0.154 0.000 1.289 82 I HN 0.408 nan 8.210 nan 0.000 0.436 83 K N 4.230 124.588 120.400 -0.068 0.000 2.244 83 K HA 0.715 5.034 4.320 -0.001 0.000 0.260 83 K C -1.513 174.883 176.600 -0.339 0.000 0.951 83 K CA -0.608 55.563 56.287 -0.194 0.000 0.826 83 K CB 1.921 34.361 32.500 -0.100 0.000 1.108 83 K HN 0.446 nan 8.250 nan 0.000 0.433 84 V N 5.507 125.005 119.914 -0.693 0.000 2.349 84 V HA 0.272 4.392 4.120 -0.001 0.000 0.284 84 V C -0.948 174.770 176.094 -0.627 0.000 1.014 84 V CA -1.037 60.804 62.300 -0.765 0.000 0.826 84 V CB 1.246 32.203 31.823 -1.443 0.000 1.009 84 V HN 0.778 nan 8.190 nan 0.000 0.431 85 N N 4.458 122.917 118.700 -0.402 0.000 2.444 85 N HA 0.438 5.177 4.740 -0.001 0.000 0.262 85 N C -1.105 174.207 175.510 -0.329 0.000 0.974 85 N CA -0.561 52.184 53.050 -0.509 0.000 0.933 85 N CB 1.823 40.210 38.487 -0.168 0.000 1.137 85 N HN 0.443 nan 8.380 nan 0.000 0.498 86 N N 0.844 119.292 118.700 -0.420 0.000 2.540 86 N HA 0.094 4.833 4.740 -0.001 0.000 0.275 86 N C -1.363 174.210 175.510 0.105 0.000 1.053 86 N CA -0.324 52.701 53.050 -0.041 0.000 0.876 86 N CB 1.166 39.654 38.487 0.002 0.000 1.284 86 N HN 0.558 nan 8.380 nan 0.000 0.518 87 H N 3.789 122.900 119.070 0.068 0.000 2.690 87 H HA 0.255 4.811 4.556 -0.001 0.000 0.289 87 H C 0.269 175.659 175.328 0.103 0.000 1.089 87 H CA -0.459 55.645 56.048 0.094 0.000 1.299 87 H CB 0.286 30.095 29.762 0.078 0.000 1.405 87 H HN 0.578 nan 8.280 nan 0.000 0.463 88 L N 4.391 125.769 121.223 0.259 0.000 3.598 88 L HA -0.289 4.050 4.340 -0.001 0.000 0.422 88 L C -1.279 175.721 176.870 0.216 0.000 1.262 88 L CA 0.300 55.218 54.840 0.130 0.000 0.889 88 L CB -1.773 40.248 42.059 -0.063 0.000 1.857 88 L HN 0.409 nan 8.230 nan 0.000 0.858 89 F N -0.550 119.424 119.950 0.041 0.000 2.631 89 F HA 0.634 5.160 4.527 -0.002 0.000 0.308 89 F C 1.128 176.988 175.800 0.100 0.000 1.097 89 F CA -0.186 57.835 58.000 0.036 0.000 0.952 89 F CB 0.937 39.953 39.000 0.028 0.000 1.307 89 F HN 0.176 nan 8.300 nan 0.000 0.450 90 H N 2.866 121.619 119.070 -0.528 0.000 1.452 90 H HA -0.301 4.255 4.556 -0.001 0.000 0.090 90 H C 1.060 176.272 175.328 -0.193 0.000 0.836 90 H CA 2.858 58.614 56.048 -0.488 0.000 1.901 90 H CB -0.330 29.068 29.762 -0.607 0.000 2.257 90 H HN 0.831 nan 8.280 nan 0.000 0.961 91 R N -0.387 120.139 120.500 0.043 0.000 3.954 91 R HA -0.242 4.097 4.340 -0.001 0.000 0.422 91 R C 1.288 177.588 176.300 0.001 0.000 1.091 91 R CA 1.455 57.552 56.100 -0.006 0.000 1.168 91 R CB -1.525 28.791 30.300 0.026 0.000 1.752 91 R HN 0.527 nan 8.270 nan 0.000 0.547 92 E N 1.055 121.287 120.200 0.054 0.000 2.285 92 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 92 E C 1.230 177.820 176.600 -0.016 0.000 0.997 92 E CA 1.679 58.097 56.400 0.029 0.000 0.845 92 E CB 0.117 29.848 29.700 0.051 0.000 0.782 92 E HN 0.416 nan 8.360 nan 0.000 0.491 93 N N -1.374 117.283 118.700 -0.072 0.000 2.994 93 N HA 0.085 4.824 4.740 -0.001 0.000 0.287 93 N C -0.762 174.610 175.510 -0.230 0.000 0.846 93 N CA 0.224 53.192 53.050 -0.136 0.000 1.256 93 N CB -0.003 38.402 38.487 -0.137 0.000 1.330 93 N HN 0.069 nan 8.380 nan 0.000 1.205 94 L N 2.582 123.568 121.223 -0.395 0.000 2.397 94 L HA 0.473 4.812 4.340 -0.001 0.000 0.271 94 L C -1.954 174.693 176.870 -0.371 0.000 1.148 94 L CA -1.696 52.820 54.840 -0.540 0.000 0.825 94 L CB 0.379 41.853 42.059 -0.974 0.000 1.117 94 L HN 0.205 nan 8.230 nan 0.000 0.456 95 P HA -0.075 nan 4.420 nan 0.000 0.267 95 P C 0.634 177.937 177.300 0.004 0.000 1.195 95 P CA 0.040 63.098 63.100 -0.069 0.000 0.773 95 P CB 0.519 32.224 31.700 0.008 0.000 0.837 96 S N 0.751 116.472 115.700 0.035 0.000 2.419 96 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 96 S C 0.304 174.818 174.600 -0.144 0.000 1.019 96 S CA 1.133 59.335 58.200 0.004 0.000 0.982 96 S CB -0.812 62.458 63.200 0.117 0.000 0.789 96 S HN 0.569 nan 8.310 nan 0.000 0.490 97 H N 0.244 119.340 119.070 0.043 0.000 2.840 97 H HA 0.616 5.171 4.556 -0.001 0.000 0.340 97 H C -0.700 174.680 175.328 0.086 0.000 1.004 97 H CA -0.676 55.362 56.048 -0.015 0.000 1.288 97 H CB 1.282 31.020 29.762 -0.039 0.000 1.607 97 H HN 0.408 nan 8.280 nan 0.000 0.522 98 F N -0.441 119.466 119.950 -0.073 0.000 2.745 98 F HA 0.758 5.284 4.527 -0.002 0.000 0.316 98 F C -1.561 174.215 175.800 -0.041 0.000 1.155 98 F CA -1.205 56.752 58.000 -0.071 0.000 0.937 98 F CB 1.461 40.371 39.000 -0.150 0.000 1.361 98 F HN 0.176 nan 8.300 nan 0.000 0.472 99 K N 0.317 120.823 120.400 0.177 0.000 2.444 99 K HA 0.755 5.075 4.320 -0.001 0.000 0.252 99 K C -2.168 174.665 176.600 0.388 0.000 0.993 99 K CA -0.771 55.591 56.287 0.124 0.000 0.847 99 K CB 2.916 35.451 32.500 0.058 0.000 1.340 99 K HN 0.652 nan 8.250 nan 0.000 0.446 100 F N 0.826 120.863 119.950 0.145 0.000 2.693 100 F HA 0.490 5.016 4.527 -0.001 0.000 0.309 100 F C -1.827 174.045 175.800 0.120 0.000 1.129 100 F CA -0.548 57.567 58.000 0.191 0.000 0.948 100 F CB 1.895 41.097 39.000 0.337 0.000 1.315 100 F HN 0.372 nan 8.300 nan 0.000 0.447 101 K N 3.582 123.654 120.400 -0.547 0.000 2.579 101 K HA 0.262 4.582 4.320 -0.001 0.000 0.257 101 K C -2.137 174.197 176.600 -0.443 0.000 0.950 101 K CA -0.561 55.519 56.287 -0.346 0.000 0.862 101 K CB 1.864 34.154 32.500 -0.350 0.000 1.317 101 K HN 0.778 nan 8.250 nan 0.000 0.436 102 E N 3.857 123.982 120.200 -0.124 0.000 2.179 102 E HA 0.226 4.575 4.350 -0.001 0.000 0.275 102 E C -1.369 175.150 176.600 -0.136 0.000 0.945 102 E CA -0.730 55.639 56.400 -0.051 0.000 0.792 102 E CB 0.818 30.674 29.700 0.260 0.000 1.125 102 E HN 0.474 nan 8.360 nan 0.000 0.397 103 Y N 2.262 122.557 120.300 -0.009 0.000 2.336 103 Y HA 0.156 4.705 4.550 -0.001 0.000 0.335 103 Y C 0.355 176.420 175.900 0.274 0.000 1.046 103 Y CA -0.401 57.821 58.100 0.204 0.000 1.198 103 Y CB 0.852 39.549 38.460 0.395 0.000 1.182 103 Y HN 0.634 nan 8.280 nan 0.000 0.502 104 C N 4.248 123.775 119.300 0.378 0.000 3.690 104 C HA -0.158 4.302 4.460 -0.001 0.000 0.295 104 C C -1.268 173.826 174.990 0.173 0.000 1.283 104 C CA -1.130 58.007 59.018 0.197 0.000 2.212 104 C CB -2.059 25.735 27.740 0.091 0.000 1.407 104 C HN 0.744 nan 8.230 nan 0.000 0.595 105 P HA -0.178 nan 4.420 nan 0.000 0.217 105 P C 1.816 179.153 177.300 0.062 0.000 1.151 105 P CA 1.687 64.855 63.100 0.114 0.000 0.849 105 P CB 0.077 31.829 31.700 0.087 0.000 0.787 106 Q N -1.187 118.601 119.800 -0.020 0.000 2.269 106 Q HA 0.005 4.345 4.340 -0.001 0.000 0.201 106 Q C 2.146 178.037 176.000 -0.182 0.000 0.946 106 Q CA 0.862 56.611 55.803 -0.090 0.000 0.877 106 Q CB -0.676 27.989 28.738 -0.122 0.000 0.963 106 Q HN 0.189 nan 8.270 nan 0.000 0.472 107 V N 0.188 119.950 119.914 -0.253 0.000 2.307 107 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 107 V C 1.872 177.751 176.094 -0.359 0.000 1.045 107 V CA 1.599 63.621 62.300 -0.464 0.000 1.024 107 V CB -0.590 30.848 31.823 -0.642 0.000 0.651 107 V HN 0.175 nan 8.190 nan 0.000 0.449 108 F N -0.059 119.828 119.950 -0.105 0.000 2.367 108 F HA 0.030 4.556 4.527 -0.001 0.000 0.298 108 F C 2.540 178.309 175.800 -0.052 0.000 1.094 108 F CA 1.245 59.231 58.000 -0.022 0.000 1.409 108 F CB -0.296 38.718 39.000 0.023 0.000 1.064 108 F HN -0.046 nan 8.300 nan 0.000 0.528 109 R N 1.137 121.690 120.500 0.088 0.000 2.070 109 R HA -0.230 4.109 4.340 -0.001 0.000 0.233 109 R C 2.175 178.437 176.300 -0.062 0.000 1.137 109 R CA 1.943 58.049 56.100 0.010 0.000 0.945 109 R CB -0.953 29.353 30.300 0.010 0.000 0.845 109 R HN 0.318 nan 8.270 nan 0.000 0.430 110 N N 0.719 119.335 118.700 -0.140 0.000 2.192 110 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 110 N C 1.956 177.314 175.510 -0.253 0.000 1.013 110 N CA 1.223 54.146 53.050 -0.212 0.000 0.863 110 N CB -0.053 38.236 38.487 -0.331 0.000 0.990 110 N HN 0.332 nan 8.380 nan 0.000 0.430 111 L N 0.630 121.696 121.223 -0.261 0.000 2.109 111 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 111 L C 2.780 179.582 176.870 -0.114 0.000 1.086 111 L CA 0.627 55.302 54.840 -0.275 0.000 0.760 111 L CB -0.260 41.729 42.059 -0.116 0.000 0.910 111 L HN 0.159 nan 8.230 nan 0.000 0.437 112 R N -0.091 120.429 120.500 0.033 0.000 2.094 112 R HA -0.239 4.100 4.340 -0.001 0.000 0.239 112 R C 1.920 178.243 176.300 0.038 0.000 1.137 112 R CA 2.115 58.254 56.100 0.065 0.000 0.943 112 R CB -0.487 29.770 30.300 -0.072 0.000 0.850 112 R HN 0.305 nan 8.270 nan 0.000 0.433 113 D N 0.094 120.478 120.400 -0.027 0.000 2.092 113 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 113 D C 1.892 178.165 176.300 -0.046 0.000 0.994 113 D CA 1.322 55.304 54.000 -0.030 0.000 0.828 113 D CB 0.070 40.842 40.800 -0.046 0.000 0.963 113 D HN -0.078 nan 8.370 nan 0.000 0.450 114 R N -0.864 119.561 120.500 -0.125 0.000 2.159 114 R HA -0.034 4.305 4.340 -0.001 0.000 0.237 114 R C 1.211 177.403 176.300 -0.181 0.000 1.131 114 R CA 0.581 56.564 56.100 -0.194 0.000 0.982 114 R CB -0.515 29.592 30.300 -0.322 0.000 0.868 114 R HN 0.228 nan 8.270 nan 0.000 0.453 115 F N 0.159 120.093 119.950 -0.027 0.000 2.663 115 F HA 0.296 4.822 4.527 -0.001 0.000 0.299 115 F C 1.226 177.013 175.800 -0.021 0.000 1.143 115 F CA -0.453 57.531 58.000 -0.026 0.000 1.387 115 F CB -0.378 38.608 39.000 -0.023 0.000 1.019 115 F HN 0.132 nan 8.300 nan 0.000 0.523 116 G N 1.762 110.634 108.800 0.120 0.000 2.441 116 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.298 116 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.298 116 G C 0.049 174.994 174.900 0.075 0.000 0.949 116 G CA 0.195 45.338 45.100 0.072 0.000 1.072 116 G HN 0.417 nan 8.290 nan 0.000 0.512 117 I N 0.480 121.098 120.570 0.080 0.000 2.420 117 I HA 0.202 4.371 4.170 -0.001 0.000 0.282 117 I C 0.068 176.215 176.117 0.050 0.000 1.019 117 I CA -0.889 60.451 61.300 0.066 0.000 1.130 117 I CB 1.401 39.440 38.000 0.065 0.000 1.262 117 I HN 0.112 nan 8.210 nan 0.000 0.454 118 D N 4.436 124.871 120.400 0.058 0.000 2.414 118 D HA -0.021 4.618 4.640 -0.001 0.000 0.242 118 D C 0.370 176.736 176.300 0.110 0.000 1.129 118 D CA 0.356 54.394 54.000 0.063 0.000 0.885 118 D CB 1.493 42.324 40.800 0.052 0.000 1.198 118 D HN 0.485 nan 8.370 nan 0.000 0.437 119 D N 1.472 121.938 120.400 0.110 0.000 2.162 119 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 119 D C 1.687 178.098 176.300 0.185 0.000 0.967 119 D CA 0.713 54.831 54.000 0.195 0.000 0.840 119 D CB 0.218 41.105 40.800 0.145 0.000 0.972 119 D HN 0.289 nan 8.370 nan 0.000 0.482 120 Q N 0.947 120.807 119.800 0.101 0.000 2.045 120 Q HA -0.154 4.186 4.340 -0.001 0.000 0.206 120 Q C 1.461 177.502 176.000 0.069 0.000 0.991 120 Q CA 1.398 57.239 55.803 0.063 0.000 0.851 120 Q CB -0.537 28.224 28.738 0.038 0.000 0.911 120 Q HN 0.402 nan 8.270 nan 0.000 0.418 121 D N -0.776 119.674 120.400 0.084 0.000 2.097 121 D HA -0.188 4.451 4.640 -0.001 0.000 0.195 121 D C 1.817 178.186 176.300 0.114 0.000 0.989 121 D CA 1.101 55.150 54.000 0.081 0.000 0.827 121 D CB -0.874 39.967 40.800 0.068 0.000 0.966 121 D HN 0.305 nan 8.370 nan 0.000 0.456 122 Y N 1.319 121.638 120.300 0.033 0.000 2.181 122 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 122 Y C 2.085 178.015 175.900 0.051 0.000 1.179 122 Y CA 1.145 59.275 58.100 0.049 0.000 1.179 122 Y CB -0.413 38.090 38.460 0.072 0.000 0.973 122 Y HN 0.009 nan 8.280 nan 0.000 0.519 123 L N -0.865 120.320 121.223 -0.065 0.000 2.022 123 L HA -0.042 4.298 4.340 -0.001 0.000 0.204 123 L C 2.515 179.332 176.870 -0.089 0.000 1.076 123 L CA 1.779 56.520 54.840 -0.166 0.000 0.749 123 L CB -1.491 40.519 42.059 -0.083 0.000 0.903 123 L HN 0.094 nan 8.230 nan 0.000 0.439 124 V N -0.731 119.176 119.914 -0.011 0.000 2.317 124 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 124 V C 2.364 178.574 176.094 0.193 0.000 1.065 124 V CA 2.198 64.523 62.300 0.042 0.000 1.049 124 V CB -0.279 31.577 31.823 0.056 0.000 0.651 124 V HN 0.649 nan 8.190 nan 0.000 0.450 125 S N -1.363 114.430 115.700 0.155 0.000 2.803 125 S HA 0.206 4.676 4.470 -0.001 0.000 0.228 125 S C 0.979 175.674 174.600 0.158 0.000 0.953 125 S CA 0.179 58.466 58.200 0.146 0.000 0.983 125 S CB -0.169 63.000 63.200 -0.051 0.000 0.784 125 S HN 0.529 nan 8.310 nan 0.000 0.498 126 L N -0.351 120.970 121.223 0.164 0.000 2.885 126 L HA 0.146 4.485 4.340 -0.001 0.000 0.263 126 L C 1.621 178.480 176.870 -0.019 0.000 1.033 126 L CA 1.114 55.959 54.840 0.009 0.000 1.051 126 L CB -0.051 41.835 42.059 -0.289 0.000 1.860 126 L HN 0.481 nan 8.230 nan 0.000 0.544 127 T N -4.983 109.521 114.554 -0.083 0.000 2.958 127 T HA 0.133 4.483 4.350 -0.001 0.000 0.256 127 T C 1.557 176.135 174.700 -0.203 0.000 0.983 127 T CA -0.361 61.639 62.100 -0.166 0.000 0.924 127 T CB 0.083 68.827 68.868 -0.207 0.000 1.136 127 T HN -0.056 nan 8.240 nan 0.000 0.506 128 R N 1.681 122.028 120.500 -0.256 0.000 2.397 128 R HA 0.215 4.555 4.340 -0.001 0.000 0.213 128 R C -0.410 175.618 176.300 -0.453 0.000 1.102 128 R CA 0.550 56.444 56.100 -0.343 0.000 1.040 128 R CB -0.504 29.640 30.300 -0.259 0.000 0.844 128 R HN 0.535 nan 8.270 nan 0.000 0.478 129 N N -1.857 116.569 118.700 -0.456 0.000 4.409 129 N HA 0.125 4.864 4.740 -0.001 0.000 0.208 129 N C -3.057 172.327 175.510 -0.209 0.000 1.233 129 N CA -0.875 51.904 53.050 -0.451 0.000 0.881 129 N CB 1.686 39.593 38.487 -0.966 0.000 1.507 129 N HN -0.244 nan 8.380 nan 0.000 0.511 130 P HA 0.394 nan 4.420 nan 0.000 0.286 130 P C -2.509 174.838 177.300 0.078 0.000 1.261 130 P CA -0.964 62.136 63.100 -0.001 0.000 0.821 130 P CB 0.627 32.324 31.700 -0.006 0.000 1.013 131 P HA 0.239 nan 4.420 nan 0.000 0.279 131 P C -0.937 176.416 177.300 0.089 0.000 1.276 131 P CA -0.356 62.820 63.100 0.128 0.000 0.801 131 P CB 0.764 32.547 31.700 0.139 0.000 1.127 132 S N -1.110 114.639 115.700 0.081 0.000 2.549 132 S HA 0.323 4.793 4.470 -0.001 0.000 0.297 132 S C -0.160 174.478 174.600 0.063 0.000 1.115 132 S CA -0.821 57.417 58.200 0.063 0.000 1.059 132 S CB 1.299 64.533 63.200 0.056 0.000 1.046 132 S HN 0.578 nan 8.310 nan 0.000 0.506 133 E N 1.143 121.376 120.200 0.054 0.000 2.354 133 E HA 0.463 4.813 4.350 -0.001 0.000 0.269 133 E C -0.571 176.070 176.600 0.069 0.000 1.036 133 E CA -0.153 56.280 56.400 0.055 0.000 0.876 133 E CB 0.750 30.473 29.700 0.038 0.000 1.009 133 E HN 0.466 nan 8.360 nan 0.000 0.416 134 S N 2.437 118.194 115.700 0.095 0.000 2.615 134 S HA 0.510 4.980 4.470 -0.001 0.000 0.269 134 S C -1.686 172.991 174.600 0.129 0.000 1.161 134 S CA -0.678 57.598 58.200 0.127 0.000 0.817 134 S CB 1.735 65.043 63.200 0.179 0.000 1.131 134 S HN 0.647 nan 8.310 nan 0.000 0.467 141 F N 1.267 121.219 119.950 0.003 0.000 2.650 141 F HA 0.084 4.610 4.527 -0.001 0.000 0.355 141 F C 0.702 176.504 175.800 0.003 0.000 1.163 141 F CA 0.348 58.351 58.000 0.005 0.000 1.374 141 F CB 0.365 39.374 39.000 0.014 0.000 1.065 141 F HN 0.168 nan 8.300 nan 0.000 0.616 142 L N 4.436 125.780 121.223 0.202 0.000 2.611 142 L HA 0.282 4.622 4.340 -0.001 0.000 0.263 142 L C -1.031 175.879 176.870 0.066 0.000 0.969 142 L CA -0.568 54.335 54.840 0.105 0.000 0.894 142 L CB 1.578 43.677 42.059 0.067 0.000 1.229 142 L HN 0.286 nan 8.230 nan 0.000 0.416 143 I N 2.278 122.880 120.570 0.053 0.000 2.471 143 I HA 0.085 4.255 4.170 -0.001 0.000 0.286 143 I C 1.037 177.181 176.117 0.046 0.000 1.079 143 I CA 0.614 61.928 61.300 0.023 0.000 1.398 143 I CB 1.572 39.580 38.000 0.012 0.000 1.403 143 I HN 0.609 nan 8.210 nan 0.000 0.530 144 S N 6.500 122.218 115.700 0.030 0.000 2.559 144 S HA -0.111 4.358 4.470 -0.001 0.000 0.282 144 S C 1.452 176.060 174.600 0.013 0.000 1.336 144 S CA 0.180 58.405 58.200 0.042 0.000 1.037 144 S CB 0.171 63.347 63.200 -0.040 0.000 0.853 144 S HN 0.609 nan 8.310 nan 0.000 0.523 145 Y N 1.017 121.324 120.300 0.011 0.000 2.193 145 Y HA -0.115 4.434 4.550 -0.001 0.000 0.285 145 Y C 1.800 177.702 175.900 0.004 0.000 1.166 145 Y CA 1.864 59.967 58.100 0.005 0.000 1.181 145 Y CB -0.913 37.545 38.460 -0.003 0.000 0.976 145 Y HN 0.657 nan 8.280 nan 0.000 0.520 146 D N 0.528 120.322 120.400 -1.010 0.000 2.269 146 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 146 D C 0.764 176.894 176.300 -0.283 0.000 0.963 146 D CA 0.939 54.507 54.000 -0.720 0.000 0.864 146 D CB -0.081 40.234 40.800 -0.809 0.000 0.936 146 D HN 0.434 nan 8.370 nan 0.000 0.505 147 R N -1.343 119.045 120.500 -0.188 0.000 3.878 147 R HA -0.154 4.185 4.340 -0.001 0.000 0.330 147 R C 1.050 177.320 176.300 -0.050 0.000 1.186 147 R CA 1.140 57.200 56.100 -0.066 0.000 0.885 147 R CB -2.988 27.307 30.300 -0.009 0.000 1.377 147 R HN 0.328 nan 8.270 nan 0.000 0.523 148 T N -2.608 111.864 114.554 -0.136 0.000 3.051 148 T HA 0.329 4.678 4.350 -0.001 0.000 0.255 148 T C 1.205 175.859 174.700 -0.077 0.000 1.085 148 T CA 0.172 62.189 62.100 -0.138 0.000 1.109 148 T CB 0.519 69.245 68.868 -0.236 0.000 0.921 148 T HN 0.120 nan 8.240 nan 0.000 0.488 149 L N 0.630 121.819 121.223 -0.057 0.000 2.283 149 L HA 0.730 5.069 4.340 -0.001 0.000 0.259 149 L C -1.226 175.627 176.870 -0.028 0.000 1.027 149 L CA -1.474 53.358 54.840 -0.014 0.000 0.828 149 L CB 2.629 44.727 42.059 0.065 0.000 1.380 149 L HN -0.107 nan 8.230 nan 0.000 0.425 150 V N 2.344 122.242 119.914 -0.025 0.000 2.447 150 V HA 0.395 4.514 4.120 -0.001 0.000 0.292 150 V C -0.224 175.883 176.094 0.022 0.000 1.021 150 V CA -0.342 61.916 62.300 -0.070 0.000 0.850 150 V CB 1.750 33.437 31.823 -0.228 0.000 1.005 150 V HN 0.429 nan 8.190 nan 0.000 0.426 151 I N 4.363 124.966 120.570 0.055 0.000 2.315 151 I HA 0.527 4.696 4.170 -0.001 0.000 0.291 151 I C -0.028 176.158 176.117 0.115 0.000 1.006 151 I CA -0.352 60.987 61.300 0.066 0.000 1.265 151 I CB 1.003 38.988 38.000 -0.024 0.000 1.387 151 I HN 0.531 nan 8.210 nan 0.000 0.475 152 K N 6.120 126.615 120.400 0.158 0.000 2.270 152 K HA 0.342 4.661 4.320 -0.001 0.000 0.255 152 K C -0.517 176.148 176.600 0.109 0.000 0.936 152 K CA -0.618 55.813 56.287 0.241 0.000 0.809 152 K CB 1.901 34.642 32.500 0.402 0.000 1.131 152 K HN 0.547 nan 8.250 nan 0.000 0.427 153 E N 2.998 123.235 120.200 0.062 0.000 2.354 153 E HA 0.199 4.549 4.350 -0.001 0.000 0.269 153 E C -0.617 176.013 176.600 0.050 0.000 1.036 153 E CA -0.456 55.967 56.400 0.039 0.000 0.876 153 E CB 1.161 30.868 29.700 0.012 0.000 1.009 153 E HN 0.480 nan 8.360 nan 0.000 0.416 154 V N 0.179 120.140 119.914 0.077 0.000 3.156 154 V HA 0.653 4.772 4.120 -0.001 0.000 0.311 154 V C -0.214 175.915 176.094 0.058 0.000 1.208 154 V CA -0.802 61.526 62.300 0.048 0.000 1.063 154 V CB 1.339 33.176 31.823 0.025 0.000 1.098 154 V HN 0.700 nan 8.190 nan 0.000 0.452 155 S N -0.404 115.280 115.700 -0.027 0.000 2.654 155 S HA 0.403 4.872 4.470 -0.001 0.000 0.283 155 S C 1.377 175.812 174.600 -0.274 0.000 1.180 155 S CA 0.285 58.448 58.200 -0.062 0.000 1.021 155 S CB 1.303 64.463 63.200 -0.067 0.000 1.018 155 S HN 1.828 nan 8.310 nan 0.000 0.532 156 S N 0.694 116.208 115.700 -0.311 0.000 2.387 156 S HA -0.170 4.300 4.470 -0.001 0.000 0.230 156 S C 1.493 175.804 174.600 -0.483 0.000 1.035 156 S CA 1.529 59.344 58.200 -0.642 0.000 1.014 156 S CB -0.706 62.372 63.200 -0.204 0.000 0.836 156 S HN 0.747 nan 8.310 nan 0.000 0.466 157 E N 0.862 120.899 120.200 -0.272 0.000 2.076 157 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 157 E C 1.842 178.315 176.600 -0.211 0.000 0.979 157 E CA 0.992 57.268 56.400 -0.206 0.000 0.807 157 E CB -0.561 29.062 29.700 -0.129 0.000 0.761 157 E HN 0.582 nan 8.360 nan 0.000 0.454 158 D N 1.187 121.470 120.400 -0.195 0.000 2.149 158 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 158 D C 1.958 178.136 176.300 -0.204 0.000 1.001 158 D CA 0.742 54.642 54.000 -0.166 0.000 0.849 158 D CB -0.204 40.520 40.800 -0.126 0.000 0.939 158 D HN 0.142 nan 8.370 nan 0.000 0.449 159 I N 1.220 121.609 120.570 -0.301 0.000 2.127 159 I HA -0.255 3.914 4.170 -0.001 0.000 0.241 159 I C 2.521 178.468 176.117 -0.283 0.000 1.075 159 I CA 0.956 62.049 61.300 -0.346 0.000 1.334 159 I CB -1.435 36.205 38.000 -0.601 0.000 1.040 159 I HN -0.084 nan 8.210 nan 0.000 0.405 160 A N 1.197 123.831 122.820 -0.309 0.000 1.849 160 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 160 A C 1.979 179.513 177.584 -0.084 0.000 1.202 160 A CA 2.277 54.190 52.037 -0.206 0.000 0.629 160 A CB -0.959 17.928 19.000 -0.188 0.000 0.834 160 A HN 0.448 nan 8.150 nan 0.000 0.447 161 D N -1.035 119.303 120.400 -0.102 0.000 2.190 161 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 161 D C 1.747 178.004 176.300 -0.071 0.000 0.992 161 D CA 1.778 55.731 54.000 -0.079 0.000 0.854 161 D CB -0.330 40.415 40.800 -0.092 0.000 0.936 161 D HN 0.395 nan 8.370 nan 0.000 0.462 162 M N -0.092 119.456 119.600 -0.086 0.000 2.077 162 M HA -0.104 4.375 4.480 -0.001 0.000 0.261 162 M C 1.980 178.289 176.300 0.015 0.000 1.070 162 M CA 1.534 56.780 55.300 -0.089 0.000 1.125 162 M CB -0.500 32.038 32.600 -0.104 0.000 1.339 162 M HN 0.069 nan 8.290 nan 0.000 0.409 163 H N -0.881 118.139 119.070 -0.084 0.000 2.457 163 H HA -0.101 4.454 4.556 -0.001 0.000 0.297 163 H C 2.173 177.493 175.328 -0.013 0.000 1.092 163 H CA 1.687 57.723 56.048 -0.020 0.000 1.309 163 H CB 0.135 29.858 29.762 -0.065 0.000 1.382 163 H HN 0.542 nan 8.280 nan 0.000 0.535 164 S N 1.103 116.839 115.700 0.059 0.000 2.336 164 S HA -0.181 4.288 4.470 -0.001 0.000 0.216 164 S C 1.957 176.548 174.600 -0.014 0.000 1.032 164 S CA 1.184 59.388 58.200 0.006 0.000 0.973 164 S CB -0.538 62.651 63.200 -0.019 0.000 0.888 164 S HN 0.579 nan 8.310 nan 0.000 0.455 165 N N 2.237 120.926 118.700 -0.019 0.000 2.289 165 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 165 N C 1.721 177.275 175.510 0.075 0.000 1.016 165 N CA 1.192 54.246 53.050 0.007 0.000 0.872 165 N CB -0.773 37.703 38.487 -0.019 0.000 0.973 165 N HN 0.480 nan 8.380 nan 0.000 0.433 166 L N 0.900 122.147 121.223 0.040 0.000 2.017 166 L HA -0.363 3.976 4.340 -0.001 0.000 0.234 166 L C 2.440 179.365 176.870 0.091 0.000 1.097 166 L CA 2.852 57.734 54.840 0.071 0.000 0.816 166 L CB -1.651 40.396 42.059 -0.019 0.000 0.914 166 L HN 0.443 nan 8.230 nan 0.000 0.444 167 S N -0.493 115.148 115.700 -0.098 0.000 2.402 167 S HA -0.233 4.236 4.470 -0.001 0.000 0.233 167 S C 1.765 176.312 174.600 -0.088 0.000 1.030 167 S CA 1.786 59.788 58.200 -0.331 0.000 1.003 167 S CB -0.781 62.130 63.200 -0.481 0.000 0.813 167 S HN 0.750 nan 8.310 nan 0.000 0.477 168 N N 0.312 119.037 118.700 0.041 0.000 2.171 168 N HA -0.023 4.716 4.740 -0.001 0.000 0.184 168 N C 1.402 177.097 175.510 0.308 0.000 1.021 168 N CA 1.383 54.526 53.050 0.155 0.000 0.854 168 N CB -1.050 37.545 38.487 0.179 0.000 0.994 168 N HN 0.565 nan 8.380 nan 0.000 0.426 169 Y N 1.957 122.401 120.300 0.239 0.000 2.014 169 Y HA -0.297 4.253 4.550 -0.001 0.000 0.272 169 Y C 2.564 178.549 175.900 0.143 0.000 1.164 169 Y CA 2.010 60.274 58.100 0.275 0.000 1.114 169 Y CB -1.093 37.521 38.460 0.256 0.000 0.961 169 Y HN 0.355 nan 8.280 nan 0.000 0.489 170 H N -0.518 118.471 119.070 -0.135 0.000 2.421 170 H HA -0.159 4.397 4.556 -0.001 0.000 0.298 170 H C 2.050 177.256 175.328 -0.203 0.000 1.087 170 H CA 1.324 57.188 56.048 -0.307 0.000 1.330 170 H CB 0.179 29.873 29.762 -0.114 0.000 1.388 170 H HN 0.414 nan 8.280 nan 0.000 0.526 171 Q N 0.225 119.909 119.800 -0.194 0.000 2.133 171 Q HA -0.255 4.084 4.340 -0.001 0.000 0.208 171 Q C 2.068 177.956 176.000 -0.188 0.000 0.991 171 Q CA 1.779 57.459 55.803 -0.205 0.000 0.867 171 Q CB -0.634 28.064 28.738 -0.068 0.000 0.911 171 Q HN 0.709 nan 8.270 nan 0.000 0.417 172 Y N -0.142 119.946 120.300 -0.354 0.000 2.286 172 Y HA -0.169 4.380 4.550 -0.001 0.000 0.293 172 Y C 2.143 177.768 175.900 -0.460 0.000 1.124 172 Y CA 0.064 57.899 58.100 -0.442 0.000 1.178 172 Y CB 0.212 38.225 38.460 -0.745 0.000 1.010 172 Y HN 0.024 nan 8.280 nan 0.000 0.536 173 I N 0.058 120.324 120.570 -0.507 0.000 2.118 173 I HA -0.318 3.851 4.170 -0.001 0.000 0.241 173 I C 2.296 178.169 176.117 -0.407 0.000 1.070 173 I CA 1.404 62.364 61.300 -0.567 0.000 1.327 173 I CB -1.506 36.138 38.000 -0.594 0.000 1.034 173 I HN 0.153 nan 8.210 nan 0.000 0.405 174 V N 0.742 120.398 119.914 -0.430 0.000 2.270 174 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 174 V C 2.588 178.528 176.094 -0.257 0.000 1.043 174 V CA 1.967 64.100 62.300 -0.278 0.000 1.014 174 V CB -0.970 30.621 31.823 -0.387 0.000 0.645 174 V HN 0.374 nan 8.190 nan 0.000 0.447 175 K N 0.231 120.448 120.400 -0.304 0.000 2.057 175 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 175 K C 2.137 178.391 176.600 -0.577 0.000 1.049 175 K CA 2.126 58.214 56.287 -0.330 0.000 0.931 175 K CB -0.263 32.148 32.500 -0.149 0.000 0.714 175 K HN 0.745 nan 8.250 nan 0.000 0.440 176 C N -1.015 118.012 119.300 -0.455 0.000 2.799 176 C HA 0.286 4.745 4.460 -0.001 0.000 0.267 176 C C -0.128 174.631 174.990 -0.385 0.000 1.257 176 C CA -0.403 58.363 59.018 -0.420 0.000 1.702 176 C CB -0.709 26.845 27.740 -0.310 0.000 1.934 176 C HN 0.578 nan 8.230 nan 0.000 0.594 177 H N 0.494 119.449 119.070 -0.192 0.000 2.933 177 H HA -0.081 4.474 4.556 -0.001 0.000 0.301 177 H C 1.198 176.435 175.328 -0.152 0.000 1.280 177 H CA 1.178 57.129 56.048 -0.161 0.000 1.155 177 H CB -2.073 27.633 29.762 -0.094 0.000 1.379 177 H HN 1.320 nan 8.280 nan 0.000 0.419 178 G N 1.641 110.351 108.800 -0.150 0.000 2.372 178 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.290 178 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.290 178 G C 0.728 175.704 174.900 0.127 0.000 0.965 178 G CA 0.769 45.851 45.100 -0.029 0.000 1.263 178 G HN 0.860 nan 8.290 nan 0.000 0.498 179 N N -1.023 117.684 118.700 0.012 0.000 2.082 179 N HA 0.043 4.783 4.740 -0.001 0.000 0.228 179 N C 0.898 176.407 175.510 -0.001 0.000 1.341 179 N CA 0.688 53.759 53.050 0.035 0.000 0.873 179 N CB -0.151 38.359 38.487 0.039 0.000 1.137 179 N HN 0.807 nan 8.380 nan 0.000 0.505 180 T N -0.225 114.282 114.554 -0.078 0.000 2.724 180 T HA 0.136 4.486 4.350 -0.001 0.000 0.324 180 T C 1.480 176.186 174.700 0.010 0.000 1.071 180 T CA -0.300 61.757 62.100 -0.072 0.000 1.061 180 T CB 0.504 69.253 68.868 -0.198 0.000 0.990 180 T HN 0.107 nan 8.240 nan 0.000 0.543 181 L N 0.531 121.786 121.223 0.053 0.000 2.551 181 L HA 0.193 4.532 4.340 -0.001 0.000 0.228 181 L C 1.289 178.205 176.870 0.078 0.000 1.153 181 L CA 0.148 55.047 54.840 0.098 0.000 0.851 181 L CB -0.811 41.338 42.059 0.149 0.000 0.959 181 L HN 0.575 nan 8.230 nan 0.000 0.451 182 L N 1.103 122.368 121.223 0.070 0.000 2.483 182 L HA 0.076 4.415 4.340 -0.001 0.000 0.275 182 L C -1.839 174.978 176.870 -0.088 0.000 1.220 182 L CA -1.539 53.346 54.840 0.075 0.000 0.833 182 L CB 0.136 42.305 42.059 0.184 0.000 1.102 182 L HN -0.160 nan 8.230 nan 0.000 0.490 183 P HA 0.053 nan 4.420 nan 0.000 0.270 183 P C -1.338 175.287 177.300 -1.126 0.000 1.242 183 P CA -0.196 62.559 63.100 -0.575 0.000 0.768 183 P CB 0.317 31.733 31.700 -0.474 0.000 0.820 184 Q N 2.864 122.184 119.800 -0.800 0.000 2.262 184 Q HA 0.180 4.519 4.340 -0.001 0.000 0.272 184 Q C -0.632 174.959 176.000 -0.682 0.000 1.076 184 Q CA 0.305 55.493 55.803 -1.025 0.000 0.905 184 Q CB -0.103 27.635 28.738 -1.667 0.000 1.182 184 Q HN 0.388 nan 8.270 nan 0.000 0.390 185 F N 3.238 123.380 119.950 0.320 0.000 2.385 185 F HA 0.238 4.764 4.527 -0.001 0.000 0.360 185 F C 0.574 176.702 175.800 0.547 0.000 1.122 185 F CA -0.648 57.574 58.000 0.371 0.000 1.090 185 F CB 0.581 39.813 39.000 0.388 0.000 1.150 185 F HN 0.411 nan 8.300 nan 0.000 0.472 186 L N 1.553 123.056 121.223 0.466 0.000 2.685 186 L HA 0.494 4.834 4.340 -0.001 0.000 0.235 186 L C 0.968 177.954 176.870 0.193 0.000 1.070 186 L CA -0.082 54.955 54.840 0.327 0.000 0.888 186 L CB 0.178 42.258 42.059 0.034 0.000 1.203 186 L HN 0.653 nan 8.230 nan 0.000 0.499 187 G N 0.557 109.439 108.800 0.136 0.000 2.617 187 G HA2 0.699 4.659 3.960 -0.001 0.000 0.306 187 G HA3 0.699 4.659 3.960 -0.001 0.000 0.306 187 G C -1.334 173.355 174.900 -0.352 0.000 1.360 187 G CA -0.240 44.841 45.100 -0.032 0.000 0.983 187 G HN -0.091 nan 8.290 nan 0.000 0.496 188 M N 2.539 121.617 119.600 -0.869 0.000 2.210 188 M HA 0.383 4.863 4.480 -0.001 0.000 0.235 188 M C -1.837 174.199 176.300 -0.440 0.000 0.974 188 M CA -0.485 54.500 55.300 -0.525 0.000 1.043 188 M CB 1.273 33.458 32.600 -0.691 0.000 2.331 188 M HN 0.618 nan 8.290 nan 0.000 0.452 189 Y N 0.665 121.054 120.300 0.148 0.000 2.662 189 Y HA 0.747 5.296 4.550 -0.001 0.000 0.335 189 Y C -0.342 175.551 175.900 -0.012 0.000 1.066 189 Y CA -1.120 56.968 58.100 -0.019 0.000 1.116 189 Y CB 1.430 39.849 38.460 -0.068 0.000 1.308 189 Y HN 0.513 nan 8.280 nan 0.000 0.502 190 R N 0.600 121.010 120.500 -0.149 0.000 2.514 190 R HA 0.725 5.064 4.340 -0.001 0.000 0.296 190 R C -2.510 173.647 176.300 -0.238 0.000 1.012 190 R CA -0.533 55.407 56.100 -0.266 0.000 0.897 190 R CB 1.577 31.625 30.300 -0.420 0.000 1.184 190 R HN 0.616 nan 8.270 nan 0.000 0.440 191 V N 4.478 124.348 119.914 -0.074 0.000 2.293 191 V HA 0.268 4.387 4.120 -0.001 0.000 0.275 191 V C -0.538 175.588 176.094 0.053 0.000 1.021 191 V CA -0.455 61.929 62.300 0.140 0.000 0.815 191 V CB 1.510 33.488 31.823 0.258 0.000 1.025 191 V HN 0.871 nan 8.190 nan 0.000 0.448 192 S N 4.617 120.363 115.700 0.076 0.000 2.513 192 S HA 0.658 5.128 4.470 -0.001 0.000 0.276 192 S C -0.352 174.314 174.600 0.111 0.000 1.254 192 S CA -0.651 57.580 58.200 0.052 0.000 1.053 192 S CB 1.883 65.101 63.200 0.030 0.000 0.958 192 S HN 0.360 nan 8.310 nan 0.000 0.491 193 V N 2.920 122.876 119.914 0.070 0.000 2.419 193 V HA 0.295 4.414 4.120 -0.001 0.000 0.287 193 V C -0.444 175.679 176.094 0.049 0.000 1.017 193 V CA -0.498 61.846 62.300 0.073 0.000 0.844 193 V CB 1.050 32.893 31.823 0.034 0.000 1.011 193 V HN 1.096 nan 8.190 nan 0.000 0.429 194 D N 5.485 125.922 120.400 0.062 0.000 2.927 194 D HA -0.220 4.420 4.640 -0.001 0.000 0.236 194 D C 0.779 177.086 176.300 0.011 0.000 1.163 194 D CA 1.386 55.403 54.000 0.029 0.000 0.801 194 D CB -0.790 40.020 40.800 0.016 0.000 0.975 194 D HN 1.244 nan 8.370 nan 0.000 0.413 195 N N -0.181 118.526 118.700 0.011 0.000 2.721 195 N HA -0.320 4.419 4.740 -0.001 0.000 0.249 195 N C -0.801 174.712 175.510 0.006 0.000 1.072 195 N CA 1.595 54.647 53.050 0.003 0.000 0.710 195 N CB -0.934 37.548 38.487 -0.009 0.000 0.993 195 N HN 0.731 nan 8.380 nan 0.000 0.547 196 E N -0.037 120.169 120.200 0.010 0.000 2.191 196 E HA 0.268 4.618 4.350 -0.001 0.000 0.263 196 E C -1.345 175.250 176.600 -0.007 0.000 0.881 196 E CA -0.758 55.646 56.400 0.006 0.000 0.757 196 E CB 0.883 30.588 29.700 0.009 0.000 1.147 196 E HN 0.273 nan 8.360 nan 0.000 0.414 197 D N 1.699 122.086 120.400 -0.022 0.000 2.217 197 D HA 0.480 5.119 4.640 -0.001 0.000 0.248 197 D C -1.085 175.160 176.300 -0.091 0.000 1.008 197 D CA -0.362 53.581 54.000 -0.094 0.000 0.914 197 D CB 1.963 42.699 40.800 -0.108 0.000 1.182 197 D HN 0.257 nan 8.370 nan 0.000 0.451 198 S N 0.897 116.476 115.700 -0.203 0.000 2.550 198 S HA 0.195 4.664 4.470 -0.001 0.000 0.274 198 S C -1.338 173.183 174.600 -0.132 0.000 1.110 198 S CA -0.767 57.384 58.200 -0.083 0.000 1.013 198 S CB 0.188 63.383 63.200 -0.007 0.000 1.152 198 S HN 0.219 nan 8.310 nan 0.000 0.450 199 Y N 2.176 122.508 120.300 0.052 0.000 2.313 199 Y HA 0.686 5.235 4.550 -0.001 0.000 0.332 199 Y C 0.367 176.296 175.900 0.049 0.000 1.071 199 Y CA -0.651 57.491 58.100 0.070 0.000 1.169 199 Y CB 0.666 39.158 38.460 0.054 0.000 1.192 199 Y HN 0.504 nan 8.280 nan 0.000 0.487 200 M N 3.553 123.276 119.600 0.204 0.000 2.598 200 M HA 0.522 5.002 4.480 -0.001 0.000 0.317 200 M C -1.508 174.885 176.300 0.155 0.000 1.179 200 M CA -0.729 54.639 55.300 0.112 0.000 0.936 200 M CB 2.083 34.644 32.600 -0.065 0.000 1.713 200 M HN 0.575 nan 8.290 nan 0.000 0.460 201 L N 2.346 123.642 121.223 0.121 0.000 2.341 201 L HA 0.755 5.095 4.340 -0.001 0.000 0.278 201 L C -1.480 175.505 176.870 0.193 0.000 1.005 201 L CA -0.538 54.384 54.840 0.137 0.000 0.818 201 L CB 1.818 43.950 42.059 0.123 0.000 1.259 201 L HN 0.498 nan 8.230 nan 0.000 0.418 202 V N 6.270 126.336 119.914 0.253 0.000 2.384 202 V HA 0.623 4.743 4.120 -0.001 0.000 0.287 202 V C -0.027 176.225 176.094 0.263 0.000 1.020 202 V CA -0.355 62.129 62.300 0.306 0.000 0.850 202 V CB 1.295 33.423 31.823 0.509 0.000 0.987 202 V HN 0.900 nan 8.190 nan 0.000 0.436 203 M N 2.983 122.680 119.600 0.162 0.000 2.664 203 M HA 0.686 5.165 4.480 -0.001 0.000 0.279 203 M C -0.539 175.733 176.300 -0.046 0.000 1.275 203 M CA -0.933 54.387 55.300 0.033 0.000 0.829 203 M CB 1.887 34.466 32.600 -0.035 0.000 1.727 203 M HN 0.257 nan 8.290 nan 0.000 0.459 204 R N 1.490 121.895 120.500 -0.159 0.000 2.491 204 R HA 0.213 4.552 4.340 -0.001 0.000 0.283 204 R C -0.474 175.730 176.300 -0.159 0.000 1.072 204 R CA -0.173 55.837 56.100 -0.150 0.000 1.048 204 R CB 0.421 30.593 30.300 -0.214 0.000 0.983 204 R HN 0.688 nan 8.270 nan 0.000 0.450 205 N N 4.162 122.786 118.700 -0.127 0.000 2.475 205 N HA -0.027 4.713 4.740 -0.001 0.000 0.267 205 N C 0.913 176.332 175.510 -0.151 0.000 1.169 205 N CA 0.289 53.241 53.050 -0.162 0.000 0.947 205 N CB 0.768 39.183 38.487 -0.120 0.000 1.061 205 N HN 0.605 nan 8.380 nan 0.000 0.466 206 M N 2.101 121.559 119.600 -0.236 0.000 2.229 206 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 206 M C 0.192 176.444 176.300 -0.081 0.000 1.063 206 M CA 0.899 56.095 55.300 -0.174 0.000 1.114 206 M CB -0.162 32.281 32.600 -0.262 0.000 1.387 206 M HN 0.289 nan 8.290 nan 0.000 0.420 207 F N 0.685 120.508 119.950 -0.212 0.000 2.399 207 F HA 0.231 4.758 4.527 -0.001 0.000 0.313 207 F C 1.148 176.634 175.800 -0.523 0.000 1.202 207 F CA -1.741 55.935 58.000 -0.541 0.000 1.192 207 F CB 0.231 38.953 39.000 -0.463 0.000 1.256 207 F HN -0.132 nan 8.300 nan 0.000 0.558 208 S N -0.487 114.828 115.700 -0.641 0.000 2.584 208 S HA 0.150 4.620 4.470 -0.001 0.000 0.273 208 S C 0.887 175.329 174.600 -0.264 0.000 1.311 208 S CA -0.442 57.528 58.200 -0.383 0.000 1.034 208 S CB 0.152 63.102 63.200 -0.417 0.000 0.939 208 S HN 0.657 nan 8.310 nan 0.000 0.513 209 H N 2.908 121.894 119.070 -0.140 0.000 2.524 209 H HA 0.187 4.743 4.556 -0.001 0.000 0.282 209 H C 1.889 177.147 175.328 -0.116 0.000 1.016 209 H CA 1.160 57.136 56.048 -0.120 0.000 1.270 209 H CB -0.006 29.691 29.762 -0.107 0.000 1.394 209 H HN 0.562 nan 8.280 nan 0.000 0.568 210 R N 1.424 121.626 120.500 -0.496 0.000 2.086 210 R HA 0.260 4.599 4.340 -0.001 0.000 0.194 210 R C -0.044 176.077 176.300 -0.298 0.000 1.312 210 R CA 0.126 56.026 56.100 -0.334 0.000 1.145 210 R CB -0.254 29.820 30.300 -0.378 0.000 1.050 210 R HN 0.250 nan 8.270 nan 0.000 0.479 211 L N 4.500 125.489 121.223 -0.389 0.000 2.418 211 L HA 0.400 4.739 4.340 -0.001 0.000 0.274 211 L C -1.948 174.697 176.870 -0.375 0.000 1.135 211 L CA -2.080 52.421 54.840 -0.565 0.000 0.870 211 L CB 0.640 42.207 42.059 -0.820 0.000 1.154 211 L HN 0.257 nan 8.230 nan 0.000 0.462 212 P HA 0.138 nan 4.420 nan 0.000 0.284 212 P C -0.410 176.813 177.300 -0.129 0.000 1.253 212 P CA -0.356 62.642 63.100 -0.171 0.000 0.800 212 P CB 1.890 33.487 31.700 -0.171 0.000 0.961 213 V N 4.470 124.188 119.914 -0.326 0.000 2.530 213 V HA 0.028 4.147 4.120 -0.001 0.000 0.282 213 V C 1.010 176.889 176.094 -0.359 0.000 1.048 213 V CA 0.442 62.579 62.300 -0.271 0.000 0.997 213 V CB 0.049 31.473 31.823 -0.665 0.000 0.987 213 V HN 0.606 nan 8.190 nan 0.000 0.477 214 H N 3.903 122.937 119.070 -0.061 0.000 2.885 214 H HA 0.404 4.959 4.556 -0.001 0.000 0.260 214 H C 0.532 175.814 175.328 -0.077 0.000 0.985 214 H CA -0.004 56.006 56.048 -0.062 0.000 1.210 214 H CB 0.351 30.080 29.762 -0.056 0.000 1.466 214 H HN 0.416 nan 8.280 nan 0.000 0.493 215 R N 0.985 121.504 120.500 0.031 0.000 2.686 215 R HA 0.452 4.792 4.340 -0.001 0.000 0.283 215 R C -1.026 175.199 176.300 -0.125 0.000 0.978 215 R CA -0.873 55.184 56.100 -0.072 0.000 0.897 215 R CB 2.560 32.890 30.300 0.049 0.000 1.192 215 R HN 0.071 nan 8.270 nan 0.000 0.457 216 K N 2.676 122.868 120.400 -0.347 0.000 2.610 216 K HA 0.223 4.542 4.320 -0.001 0.000 0.274 216 K C -1.948 174.507 176.600 -0.243 0.000 1.049 216 K CA -0.582 55.639 56.287 -0.110 0.000 0.945 216 K CB 0.926 33.472 32.500 0.076 0.000 1.313 216 K HN 0.474 nan 8.250 nan 0.000 0.463 217 Y N 0.676 121.110 120.300 0.223 0.000 2.598 217 Y HA 0.408 4.958 4.550 -0.001 0.000 0.340 217 Y C -0.333 175.681 175.900 0.191 0.000 1.038 217 Y CA -1.140 57.074 58.100 0.190 0.000 1.100 217 Y CB 1.495 40.057 38.460 0.170 0.000 1.281 217 Y HN 0.602 nan 8.280 nan 0.000 0.488 218 D N 1.306 121.904 120.400 0.329 0.000 2.477 218 D HA 0.289 4.929 4.640 -0.001 0.000 0.239 218 D C -1.136 175.289 176.300 0.209 0.000 1.102 218 D CA -0.165 53.979 54.000 0.241 0.000 0.901 218 D CB 0.103 41.010 40.800 0.178 0.000 1.026 218 D HN 0.475 nan 8.370 nan 0.000 0.515 219 L N 3.750 125.119 121.223 0.244 0.000 2.455 219 L HA 0.191 4.531 4.340 -0.001 0.000 0.272 219 L C 1.448 178.429 176.870 0.185 0.000 1.174 219 L CA 0.153 55.152 54.840 0.266 0.000 0.869 219 L CB 0.782 43.056 42.059 0.358 0.000 1.130 219 L HN 0.410 nan 8.230 nan 0.000 0.474 220 K N 2.072 122.374 120.400 -0.163 0.000 2.720 220 K HA 0.510 4.830 4.320 -0.001 0.000 0.231 220 K C 0.375 176.538 176.600 -0.728 0.000 1.638 220 K CA 0.307 56.435 56.287 -0.265 0.000 0.935 220 K CB 1.152 33.545 32.500 -0.179 0.000 1.982 220 K HN 0.775 nan 8.250 nan 0.000 0.400 240 L N 2.278 123.571 121.223 0.116 0.000 2.290 240 L HA 0.521 4.860 4.340 -0.001 0.000 0.284 240 L C 1.123 178.164 176.870 0.285 0.000 1.078 240 L CA 0.002 54.958 54.840 0.194 0.000 0.815 240 L CB 0.400 42.593 42.059 0.224 0.000 1.162 240 L HN 0.286 nan 8.230 nan 0.000 0.435 241 R N 1.785 122.415 120.500 0.217 0.000 2.840 241 R HA 0.019 4.359 4.340 -0.001 0.000 0.282 241 R C 0.950 177.404 176.300 0.257 0.000 1.133 241 R CA -0.017 56.210 56.100 0.211 0.000 1.208 241 R CB 0.259 30.638 30.300 0.130 0.000 1.160 241 R HN 0.741 nan 8.270 nan 0.000 0.576 242 D N 0.644 121.172 120.400 0.213 0.000 2.371 242 D HA -0.127 4.513 4.640 -0.001 0.000 0.234 242 D C 0.883 177.440 176.300 0.428 0.000 1.049 242 D CA 0.764 54.940 54.000 0.294 0.000 0.907 242 D CB 0.243 41.134 40.800 0.151 0.000 0.891 242 D HN 0.305 nan 8.370 nan 0.000 0.531 243 M N 0.189 119.954 119.600 0.274 0.000 2.514 243 M HA 0.036 4.516 4.480 -0.001 0.000 0.258 243 M C 0.502 176.926 176.300 0.207 0.000 1.119 243 M CA 0.523 55.958 55.300 0.224 0.000 1.111 243 M CB 0.195 32.875 32.600 0.133 0.000 1.390 243 M HN -0.043 nan 8.290 nan 0.000 0.475 244 D N -0.324 120.221 120.400 0.242 0.000 2.501 244 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 244 D C 0.859 177.286 176.300 0.212 0.000 1.198 244 D CA 0.006 54.123 54.000 0.195 0.000 0.830 244 D CB 0.240 41.157 40.800 0.196 0.000 1.014 244 D HN 0.343 nan 8.370 nan 0.000 0.496 245 F N -0.372 119.607 119.950 0.048 0.000 2.695 245 F HA 0.184 4.711 4.527 -0.001 0.000 0.303 245 F C 1.202 176.971 175.800 -0.052 0.000 1.091 245 F CA -0.197 57.755 58.000 -0.080 0.000 1.300 245 F CB 0.252 39.141 39.000 -0.184 0.000 1.071 245 F HN -0.190 nan 8.300 nan 0.000 0.578 246 L N 2.200 123.136 121.223 -0.478 0.000 1.971 246 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 246 L C 2.019 178.692 176.870 -0.328 0.000 1.083 246 L CA 2.389 56.906 54.840 -0.538 0.000 0.753 246 L CB -1.212 40.706 42.059 -0.235 0.000 0.893 246 L HN 0.446 nan 8.230 nan 0.000 0.436 247 N N -0.186 118.419 118.700 -0.159 0.000 2.513 247 N HA -0.239 4.500 4.740 -0.001 0.000 0.187 247 N C 1.401 176.866 175.510 -0.075 0.000 1.056 247 N CA 1.305 54.299 53.050 -0.093 0.000 0.907 247 N CB -0.352 38.111 38.487 -0.039 0.000 0.954 247 N HN 0.295 nan 8.380 nan 0.000 0.445 248 K N -0.729 119.622 120.400 -0.083 0.000 2.361 248 K HA 0.033 4.352 4.320 -0.001 0.000 0.196 248 K C -0.104 176.466 176.600 -0.049 0.000 1.039 248 K CA 0.181 56.451 56.287 -0.028 0.000 1.001 248 K CB 0.031 32.554 32.500 0.039 0.000 0.795 248 K HN 0.242 nan 8.250 nan 0.000 0.495 249 N N 1.831 120.454 118.700 -0.128 0.000 2.725 249 N HA -0.187 4.552 4.740 -0.001 0.000 0.256 249 N C -0.934 174.537 175.510 -0.065 0.000 1.087 249 N CA 0.299 53.275 53.050 -0.124 0.000 0.690 249 N CB -1.147 37.299 38.487 -0.069 0.000 0.891 249 N HN 0.234 nan 8.380 nan 0.000 0.553 250 Q N 0.962 120.730 119.800 -0.054 0.000 2.379 250 Q HA -0.029 4.310 4.340 -0.001 0.000 0.320 250 Q C -0.259 175.752 176.000 0.019 0.000 1.153 250 Q CA 0.770 56.609 55.803 0.060 0.000 0.993 250 Q CB 0.520 29.423 28.738 0.274 0.000 1.265 250 Q HN 0.246 nan 8.270 nan 0.000 0.423 251 K N 2.864 123.271 120.400 0.011 0.000 2.266 251 K HA 0.185 4.505 4.320 -0.001 0.000 0.274 251 K C -1.040 175.497 176.600 -0.105 0.000 1.090 251 K CA -0.302 55.979 56.287 -0.010 0.000 0.925 251 K CB 0.801 33.322 32.500 0.035 0.000 1.225 251 K HN 0.424 nan 8.250 nan 0.000 0.458 252 V N 2.651 122.471 119.914 -0.156 0.000 2.525 252 V HA 0.234 4.353 4.120 -0.001 0.000 0.326 252 V C -0.908 174.883 176.094 -0.504 0.000 1.477 252 V CA -0.678 61.433 62.300 -0.316 0.000 1.579 252 V CB -1.453 30.155 31.823 -0.359 0.000 1.489 252 V HN 0.523 nan 8.190 nan 0.000 0.541 253 Y N 0.902 121.116 120.300 -0.144 0.000 2.333 253 Y HA 0.569 5.118 4.550 -0.001 0.000 0.319 253 Y C -0.099 175.710 175.900 -0.152 0.000 1.200 253 Y CA -1.172 56.858 58.100 -0.116 0.000 1.084 253 Y CB 2.105 40.525 38.460 -0.068 0.000 1.268 253 Y HN 0.191 nan 8.280 nan 0.000 0.422 254 I N 0.881 121.483 120.570 0.054 0.000 5.080 254 I HA 0.539 4.708 4.170 -0.001 0.000 0.356 254 I C 0.487 176.622 176.117 0.030 0.000 1.231 254 I CA 0.299 61.589 61.300 -0.017 0.000 1.458 254 I CB 1.610 39.510 38.000 -0.168 0.000 1.672 254 I HN 0.674 nan 8.210 nan 0.000 0.568 255 G N 1.331 110.171 108.800 0.067 0.000 2.196 255 G HA2 0.029 3.989 3.960 -0.001 0.000 0.215 255 G HA3 0.029 3.989 3.960 -0.001 0.000 0.215 255 G C 0.060 175.005 174.900 0.075 0.000 1.640 255 G CA -0.302 44.834 45.100 0.060 0.000 0.946 255 G HN -0.026 nan 8.290 nan 0.000 0.710 256 E N 1.064 121.316 120.200 0.086 0.000 2.048 256 E HA -0.230 4.120 4.350 -0.001 0.000 0.202 256 E C 1.816 178.453 176.600 0.062 0.000 1.021 256 E CA 2.074 58.524 56.400 0.084 0.000 0.825 256 E CB 0.088 29.831 29.700 0.071 0.000 0.756 256 E HN 0.711 nan 8.360 nan 0.000 0.454 257 E N 0.193 120.423 120.200 0.050 0.000 2.013 257 E HA -0.239 4.110 4.350 -0.001 0.000 0.202 257 E C 2.088 178.721 176.600 0.055 0.000 1.018 257 E CA 2.206 58.634 56.400 0.046 0.000 0.834 257 E CB -0.103 29.619 29.700 0.037 0.000 0.770 257 E HN 0.343 nan 8.360 nan 0.000 0.459 258 E N 0.503 120.734 120.200 0.053 0.000 2.209 258 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 258 E C 1.967 178.617 176.600 0.084 0.000 0.993 258 E CA 1.170 57.607 56.400 0.061 0.000 0.819 258 E CB -0.216 29.511 29.700 0.046 0.000 0.745 258 E HN 0.055 nan 8.360 nan 0.000 0.477 259 K N 1.594 122.038 120.400 0.073 0.000 2.062 259 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 259 K C 2.113 178.813 176.600 0.167 0.000 1.051 259 K CA 1.163 57.511 56.287 0.101 0.000 0.941 259 K CB -0.108 32.422 32.500 0.050 0.000 0.719 259 K HN 0.021 nan 8.250 nan 0.000 0.440 260 K N 0.232 120.695 120.400 0.104 0.000 2.001 260 K HA -0.196 4.123 4.320 -0.001 0.000 0.214 260 K C 1.875 178.526 176.600 0.085 0.000 1.050 260 K CA 2.065 58.400 56.287 0.080 0.000 0.934 260 K CB -0.328 32.205 32.500 0.054 0.000 0.718 260 K HN 0.015 nan 8.250 nan 0.000 0.443 261 I N 0.762 121.387 120.570 0.092 0.000 2.113 261 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 261 I C 2.246 178.428 176.117 0.107 0.000 1.064 261 I CA 1.587 62.940 61.300 0.088 0.000 1.320 261 I CB -0.723 37.334 38.000 0.094 0.000 1.028 261 I HN 0.220 nan 8.210 nan 0.000 0.406 262 F N 1.273 121.234 119.950 0.019 0.000 2.025 262 F HA -0.273 4.253 4.527 -0.001 0.000 0.297 262 F C 2.302 178.112 175.800 0.017 0.000 1.132 262 F CA 1.859 59.871 58.000 0.020 0.000 1.191 262 F CB -0.713 38.291 39.000 0.006 0.000 0.963 262 F HN -0.067 nan 8.300 nan 0.000 0.481 263 L N 0.511 121.693 121.223 -0.068 0.000 2.137 263 L HA -0.268 4.071 4.340 -0.001 0.000 0.213 263 L C 2.354 179.116 176.870 -0.180 0.000 1.085 263 L CA 1.980 56.704 54.840 -0.193 0.000 0.760 263 L CB -0.932 41.130 42.059 0.005 0.000 0.893 263 L HN 0.287 nan 8.230 nan 0.000 0.434 264 E N -0.100 120.046 120.200 -0.090 0.000 2.007 264 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 264 E C 2.223 178.778 176.600 -0.075 0.000 0.999 264 E CA 1.399 57.767 56.400 -0.053 0.000 0.811 264 E CB -0.117 29.577 29.700 -0.010 0.000 0.762 264 E HN 0.370 nan 8.360 nan 0.000 0.450 265 K N 0.720 121.064 120.400 -0.093 0.000 2.034 265 K HA -0.208 4.112 4.320 -0.001 0.000 0.214 265 K C 2.295 178.837 176.600 -0.096 0.000 1.051 265 K CA 1.195 57.439 56.287 -0.072 0.000 0.931 265 K CB -0.379 32.078 32.500 -0.071 0.000 0.715 265 K HN 0.109 nan 8.250 nan 0.000 0.446 266 L N 1.300 122.355 121.223 -0.279 0.000 2.013 266 L HA -0.314 4.026 4.340 -0.001 0.000 0.212 266 L C 2.410 179.257 176.870 -0.038 0.000 1.073 266 L CA 1.671 56.372 54.840 -0.232 0.000 0.753 266 L CB -0.175 41.577 42.059 -0.512 0.000 0.890 266 L HN 0.192 nan 8.230 nan 0.000 0.432 267 K N -0.535 119.828 120.400 -0.060 0.000 2.002 267 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 267 K C 2.154 178.779 176.600 0.042 0.000 1.048 267 K CA 2.023 58.310 56.287 0.000 0.000 0.930 267 K CB -0.134 32.353 32.500 -0.021 0.000 0.714 267 K HN 0.424 nan 8.250 nan 0.000 0.438 268 R N 0.729 121.257 120.500 0.046 0.000 2.075 268 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 268 R C 1.373 177.763 176.300 0.149 0.000 1.126 268 R CA 1.969 58.114 56.100 0.076 0.000 0.963 268 R CB -0.485 29.873 30.300 0.097 0.000 0.858 268 R HN 0.024 nan 8.270 nan 0.000 0.435 269 D N 0.722 121.253 120.400 0.218 0.000 2.149 269 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 269 D C 1.921 178.373 176.300 0.254 0.000 0.990 269 D CA 1.339 55.537 54.000 0.331 0.000 0.839 269 D CB -0.015 40.929 40.800 0.239 0.000 0.948 269 D HN 0.146 nan 8.370 nan 0.000 0.460 270 V N 0.889 120.893 119.914 0.151 0.000 3.052 270 V HA -0.059 4.060 4.120 -0.001 0.000 0.254 270 V C 2.093 178.202 176.094 0.026 0.000 1.100 270 V CA 0.807 63.145 62.300 0.063 0.000 1.112 270 V CB -0.187 31.771 31.823 0.225 0.000 0.738 270 V HN 0.165 nan 8.190 nan 0.000 0.469 271 E N -0.063 120.165 120.200 0.046 0.000 2.153 271 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 271 E C 2.027 178.610 176.600 -0.029 0.000 0.988 271 E CA 1.440 57.842 56.400 0.003 0.000 0.811 271 E CB -0.154 29.545 29.700 -0.002 0.000 0.746 271 E HN 0.664 nan 8.360 nan 0.000 0.466 272 F N 1.465 121.304 119.950 -0.186 0.000 2.098 272 F HA -0.123 4.403 4.527 -0.001 0.000 0.294 272 F C 2.102 177.814 175.800 -0.147 0.000 1.107 272 F CA 0.817 58.660 58.000 -0.263 0.000 1.234 272 F CB -0.434 38.293 39.000 -0.455 0.000 1.002 272 F HN -0.127 nan 8.300 nan 0.000 0.472 273 L N 0.022 121.020 121.223 -0.375 0.000 2.043 273 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 273 L C 2.470 179.112 176.870 -0.380 0.000 1.075 273 L CA 1.477 56.008 54.840 -0.514 0.000 0.752 273 L CB -0.894 40.844 42.059 -0.535 0.000 0.891 273 L HN 0.104 nan 8.230 nan 0.000 0.432 274 V N -0.631 119.146 119.914 -0.229 0.000 2.218 274 V HA -0.465 3.654 4.120 -0.001 0.000 0.251 274 V C 2.409 178.406 176.094 -0.161 0.000 1.057 274 V CA 2.352 64.575 62.300 -0.129 0.000 1.022 274 V CB -0.584 31.199 31.823 -0.066 0.000 0.645 274 V HN 0.570 nan 8.190 nan 0.000 0.451 275 Q N -1.085 118.602 119.800 -0.188 0.000 2.389 275 Q HA -0.203 4.136 4.340 -0.001 0.000 0.213 275 Q C 1.864 177.747 176.000 -0.195 0.000 0.989 275 Q CA 1.310 57.012 55.803 -0.168 0.000 0.891 275 Q CB -0.203 28.449 28.738 -0.143 0.000 0.923 275 Q HN 0.574 nan 8.270 nan 0.000 0.455 276 L N -0.629 120.428 121.223 -0.277 0.000 2.616 276 L HA 0.083 4.422 4.340 -0.001 0.000 0.229 276 L C 0.271 177.044 176.870 -0.162 0.000 1.110 276 L CA 0.141 54.838 54.840 -0.239 0.000 0.884 276 L CB 0.419 42.272 42.059 -0.343 0.000 1.115 276 L HN 0.037 nan 8.230 nan 0.000 0.481 277 K N -0.064 120.254 120.400 -0.137 0.000 3.339 277 K HA -0.175 4.145 4.320 -0.001 0.000 0.299 277 K C 0.015 176.573 176.600 -0.069 0.000 1.270 277 K CA 0.322 56.560 56.287 -0.083 0.000 0.875 277 K CB -1.821 30.634 32.500 -0.076 0.000 1.298 277 K HN 0.245 nan 8.250 nan 0.000 0.485 278 I N 3.572 124.076 120.570 -0.110 0.000 2.769 278 I HA -0.110 4.059 4.170 -0.001 0.000 0.285 278 I C 1.562 177.699 176.117 0.034 0.000 1.173 278 I CA 0.445 61.695 61.300 -0.084 0.000 1.389 278 I CB -0.006 37.886 38.000 -0.179 0.000 1.404 278 I HN 0.105 nan 8.210 nan 0.000 0.544 279 M N 3.771 123.396 119.600 0.042 0.000 2.150 279 M HA 0.064 4.543 4.480 -0.001 0.000 0.278 279 M C 0.352 176.750 176.300 0.165 0.000 1.213 279 M CA -0.203 55.142 55.300 0.074 0.000 1.147 279 M CB -0.377 32.228 32.600 0.009 0.000 1.371 279 M HN 0.400 nan 8.290 nan 0.000 0.444 280 D N 1.289 121.716 120.400 0.044 0.000 2.877 280 D HA -0.078 4.562 4.640 -0.001 0.000 0.220 280 D C -1.432 174.919 176.300 0.085 0.000 1.089 280 D CA 1.195 55.142 54.000 -0.089 0.000 0.811 280 D CB -0.065 40.547 40.800 -0.314 0.000 1.162 280 D HN 0.500 nan 8.370 nan 0.000 0.513 281 Y N 0.095 120.399 120.300 0.007 0.000 2.545 281 Y HA 0.680 5.229 4.550 -0.001 0.000 0.348 281 Y C -0.534 175.304 175.900 -0.103 0.000 1.002 281 Y CA -1.188 56.882 58.100 -0.050 0.000 1.039 281 Y CB 1.160 39.570 38.460 -0.083 0.000 1.271 281 Y HN 0.240 nan 8.280 nan 0.000 0.467 282 S N 2.205 117.909 115.700 0.006 0.000 2.677 282 S HA 0.759 5.228 4.470 -0.001 0.000 0.304 282 S C -1.500 173.150 174.600 0.083 0.000 1.108 282 S CA -0.985 57.200 58.200 -0.026 0.000 0.944 282 S CB 2.289 65.510 63.200 0.035 0.000 1.127 282 S HN 0.835 nan 8.310 nan 0.000 0.511 283 L N 1.436 122.791 121.223 0.221 0.000 2.333 283 L HA 0.626 4.966 4.340 -0.001 0.000 0.280 283 L C -1.240 175.799 176.870 0.282 0.000 1.004 283 L CA -0.949 54.094 54.840 0.339 0.000 0.820 283 L CB 1.535 43.964 42.059 0.618 0.000 1.247 283 L HN 0.766 nan 8.230 nan 0.000 0.416 284 L N 6.144 127.506 121.223 0.232 0.000 2.255 284 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 284 L C -1.455 175.582 176.870 0.277 0.000 1.046 284 L CA -0.122 54.846 54.840 0.214 0.000 0.816 284 L CB 0.850 42.959 42.059 0.082 0.000 1.197 284 L HN 0.565 nan 8.230 nan 0.000 0.427 285 L N 5.884 127.315 121.223 0.347 0.000 2.313 285 L HA 0.772 5.111 4.340 -0.001 0.000 0.283 285 L C -0.010 177.164 176.870 0.507 0.000 1.013 285 L CA -0.039 55.036 54.840 0.391 0.000 0.816 285 L CB 1.123 43.360 42.059 0.295 0.000 1.236 285 L HN 0.792 nan 8.230 nan 0.000 0.419 286 G N 5.253 114.437 108.800 0.639 0.000 2.644 286 G HA2 0.753 4.713 3.960 -0.001 0.000 0.307 286 G HA3 0.753 4.713 3.960 -0.001 0.000 0.307 286 G C -1.104 174.020 174.900 0.374 0.000 1.250 286 G CA -0.589 44.836 45.100 0.542 0.000 0.996 286 G HN 0.567 nan 8.290 nan 0.000 0.489 287 I N -0.759 119.945 120.570 0.223 0.000 2.802 287 I HA 0.258 4.427 4.170 -0.001 0.000 0.298 287 I C -1.449 174.768 176.117 0.168 0.000 1.176 287 I CA -0.884 60.436 61.300 0.034 0.000 1.025 287 I CB 2.905 40.920 38.000 0.024 0.000 1.243 287 I HN 0.685 nan 8.210 nan 0.000 0.424 288 H N 3.399 122.435 119.070 -0.057 0.000 2.736 288 H HA 0.354 4.909 4.556 -0.001 0.000 0.271 288 H C -0.952 174.316 175.328 -0.101 0.000 1.184 288 H CA -0.633 55.498 56.048 0.139 0.000 1.378 288 H CB 0.747 30.666 29.762 0.263 0.000 1.428 288 H HN 0.618 nan 8.280 nan 0.000 0.500 289 D N 3.537 123.598 120.400 -0.566 0.000 2.362 289 D HA 0.260 4.900 4.640 -0.001 0.000 0.242 289 D C -0.235 175.618 176.300 -0.745 0.000 1.132 289 D CA -0.049 53.580 54.000 -0.619 0.000 0.907 289 D CB 0.885 41.402 40.800 -0.472 0.000 1.195 289 D HN 0.463 nan 8.370 nan 0.000 0.429 367 V N 1.947 121.500 119.914 -0.602 0.000 2.716 367 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 367 V C -0.842 174.626 176.094 -1.044 0.000 1.053 367 V CA -0.346 61.570 62.300 -0.640 0.000 0.984 367 V CB 0.412 32.088 31.823 -0.245 0.000 1.021 367 V HN 0.524 nan 8.190 nan 0.000 0.467 368 Y N 1.966 121.903 120.300 -0.606 0.000 2.499 368 Y HA 0.733 5.282 4.550 -0.001 0.000 0.347 368 Y C -0.701 174.711 175.900 -0.814 0.000 0.987 368 Y CA -1.055 56.703 58.100 -0.570 0.000 1.044 368 Y CB 1.796 40.105 38.460 -0.253 0.000 1.245 368 Y HN 0.464 nan 8.280 nan 0.000 0.461 369 F N 3.071 123.208 119.950 0.312 0.000 2.577 369 F HA 0.660 5.187 4.527 -0.001 0.000 0.344 369 F C -0.802 175.177 175.800 0.298 0.000 1.145 369 F CA -0.905 57.285 58.000 0.317 0.000 0.996 369 F CB 1.188 40.485 39.000 0.495 0.000 1.248 369 F HN 0.270 nan 8.300 nan 0.000 0.447 370 M N 2.160 121.958 119.600 0.331 0.000 2.324 370 M HA 0.961 5.441 4.480 -0.001 0.000 0.288 370 M C -0.478 176.007 176.300 0.309 0.000 1.097 370 M CA -0.644 54.831 55.300 0.292 0.000 0.928 370 M CB 2.404 35.127 32.600 0.204 0.000 1.648 370 M HN 0.580 nan 8.290 nan 0.000 0.460 371 G N 1.925 110.887 108.800 0.269 0.000 2.667 371 G HA2 0.594 4.554 3.960 -0.001 0.000 0.294 371 G HA3 0.594 4.554 3.960 -0.001 0.000 0.294 371 G C -1.703 173.328 174.900 0.218 0.000 1.467 371 G CA -1.123 44.123 45.100 0.244 0.000 0.852 371 G HN 0.625 nan 8.290 nan 0.000 0.521 372 L N 1.644 123.009 121.223 0.236 0.000 2.514 372 L HA 0.274 4.613 4.340 -0.001 0.000 0.280 372 L C 1.703 178.660 176.870 0.145 0.000 1.223 372 L CA 0.198 55.168 54.840 0.216 0.000 0.864 372 L CB 0.494 42.676 42.059 0.204 0.000 1.118 372 L HN 0.668 nan 8.230 nan 0.000 0.494 373 I N -0.064 120.591 120.570 0.142 0.000 3.878 373 I HA 0.148 4.317 4.170 -0.001 0.000 0.273 373 I C 0.686 176.889 176.117 0.142 0.000 1.165 373 I CA 0.337 61.708 61.300 0.119 0.000 1.360 373 I CB 0.585 38.647 38.000 0.102 0.000 1.539 373 I HN 0.594 nan 8.210 nan 0.000 0.447 374 D N 2.675 123.158 120.400 0.138 0.000 2.841 374 D HA 0.082 4.722 4.640 -0.001 0.000 0.244 374 D C 1.282 177.666 176.300 0.141 0.000 1.228 374 D CA -0.033 54.041 54.000 0.123 0.000 0.872 374 D CB -0.748 40.104 40.800 0.088 0.000 1.082 374 D HN 0.588 nan 8.370 nan 0.000 0.457 375 I N -2.122 118.535 120.570 0.144 0.000 3.535 375 I HA 0.154 4.323 4.170 -0.001 0.000 0.307 375 I C -0.251 175.904 176.117 0.063 0.000 1.200 375 I CA 0.277 61.643 61.300 0.109 0.000 1.193 375 I CB -0.380 37.694 38.000 0.123 0.000 1.003 375 I HN -0.092 nan 8.210 nan 0.000 0.505 405 P HA -0.083 nan 4.420 nan 0.000 0.215 405 P C 1.349 178.777 177.300 0.214 0.000 1.157 405 P CA 1.071 64.320 63.100 0.247 0.000 0.859 405 P CB 0.605 32.406 31.700 0.168 0.000 0.786 406 E N -0.297 119.998 120.200 0.159 0.000 2.160 406 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 406 E C 2.012 178.666 176.600 0.091 0.000 0.991 406 E CA 1.284 57.749 56.400 0.108 0.000 0.810 406 E CB -0.154 29.602 29.700 0.092 0.000 0.742 406 E HN 0.297 nan 8.360 nan 0.000 0.466 407 Q N -0.494 119.375 119.800 0.116 0.000 1.990 407 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 407 Q C 1.976 178.033 176.000 0.095 0.000 0.980 407 Q CA 1.634 57.483 55.803 0.076 0.000 0.832 407 Q CB -0.615 28.145 28.738 0.037 0.000 0.897 407 Q HN 0.433 nan 8.270 nan 0.000 0.427 408 Y N -0.018 120.297 120.300 0.025 0.000 2.509 408 Y HA 0.076 4.625 4.550 -0.001 0.000 0.293 408 Y C 1.690 177.604 175.900 0.025 0.000 1.133 408 Y CA 0.733 58.833 58.100 0.001 0.000 1.283 408 Y CB -0.353 38.083 38.460 -0.041 0.000 1.001 408 Y HN 0.074 nan 8.280 nan 0.000 0.555 409 A N 1.562 124.212 122.820 -0.283 0.000 1.858 409 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 409 A C 2.281 179.788 177.584 -0.129 0.000 1.190 409 A CA 1.797 53.672 52.037 -0.269 0.000 0.617 409 A CB -0.801 18.211 19.000 0.020 0.000 0.827 409 A HN 0.473 nan 8.150 nan 0.000 0.443 410 K N -0.364 120.008 120.400 -0.046 0.000 2.519 410 K HA -0.090 4.230 4.320 -0.001 0.000 0.196 410 K C 1.943 178.539 176.600 -0.007 0.000 1.041 410 K CA 0.883 57.166 56.287 -0.007 0.000 0.954 410 K CB -0.155 32.350 32.500 0.008 0.000 0.774 410 K HN 0.439 nan 8.250 nan 0.000 0.480 411 R N -0.630 119.843 120.500 -0.045 0.000 2.153 411 R HA -0.068 4.272 4.340 -0.001 0.000 0.218 411 R C 1.946 178.285 176.300 0.066 0.000 1.072 411 R CA 0.971 57.079 56.100 0.013 0.000 0.990 411 R CB -0.132 30.186 30.300 0.030 0.000 0.889 411 R HN 0.188 nan 8.270 nan 0.000 0.452 412 F N 1.038 120.869 119.950 -0.199 0.000 2.084 412 F HA -0.044 4.482 4.527 -0.001 0.000 0.283 412 F C 1.708 177.543 175.800 0.058 0.000 1.141 412 F CA 1.094 59.025 58.000 -0.116 0.000 1.146 412 F CB -0.806 38.013 39.000 -0.303 0.000 1.035 412 F HN -0.204 nan 8.300 nan 0.000 0.485 413 L N 0.732 121.768 121.223 -0.313 0.000 2.085 413 L HA -0.331 4.009 4.340 -0.001 0.000 0.218 413 L C 2.384 179.127 176.870 -0.212 0.000 1.080 413 L CA 2.109 56.742 54.840 -0.344 0.000 0.776 413 L CB -1.124 40.877 42.059 -0.096 0.000 0.891 413 L HN 0.381 nan 8.230 nan 0.000 0.437 414 D N -0.464 119.885 120.400 -0.085 0.000 2.123 414 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 414 D C 2.125 178.418 176.300 -0.011 0.000 0.976 414 D CA 0.954 54.933 54.000 -0.034 0.000 0.831 414 D CB 0.078 40.885 40.800 0.012 0.000 0.974 414 D HN 0.321 nan 8.370 nan 0.000 0.469 415 F N 2.484 122.369 119.950 -0.108 0.000 2.134 415 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 415 F C 2.082 177.811 175.800 -0.120 0.000 1.097 415 F CA 1.315 59.280 58.000 -0.058 0.000 1.264 415 F CB -0.409 38.587 39.000 -0.006 0.000 1.001 415 F HN -0.031 nan 8.300 nan 0.000 0.479 416 I N -1.117 119.320 120.570 -0.221 0.000 3.550 416 I HA 0.065 4.234 4.170 -0.001 0.000 0.295 416 I C 0.249 176.219 176.117 -0.245 0.000 1.291 416 I CA 0.299 61.409 61.300 -0.317 0.000 1.298 416 I CB -1.667 36.161 38.000 -0.286 0.000 1.026 416 I HN 0.037 nan 8.210 nan 0.000 0.491 417 T N 0.000 114.425 114.554 -0.215 0.000 3.816 417 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 417 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 417 T CB 0.000 68.799 68.868 -0.114 0.000 0.612 417 T HN 0.000 nan 8.240 nan 0.000 0.658