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 3ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQSYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 S N -1.878 113.844 115.700 0.037 0.000 2.917 2 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 2 S C 0.665 175.286 174.600 0.035 0.000 1.072 2 S CA 0.802 59.022 58.200 0.033 0.000 0.967 2 S CB -0.316 62.899 63.200 0.025 0.000 0.906 2 S HN 1.141 nan 8.310 nan 0.000 0.463 3 S N 1.139 116.860 115.700 0.036 0.000 2.545 3 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 3 S C 0.909 175.537 174.600 0.048 0.000 1.299 3 S CA -0.234 57.987 58.200 0.035 0.000 1.048 3 S CB 1.428 64.645 63.200 0.028 0.000 0.938 3 S HN 0.404 nan 8.310 nan 0.000 0.496 4 V N 5.080 125.021 119.914 0.044 0.000 2.809 4 V HA -0.045 4.075 4.120 -0.000 0.000 0.256 4 V C 1.992 178.119 176.094 0.056 0.000 1.080 4 V CA 2.152 64.484 62.300 0.053 0.000 1.102 4 V CB -0.934 30.913 31.823 0.041 0.000 0.705 4 V HN 0.980 nan 8.190 nan 0.000 0.475 5 N N 0.279 119.004 118.700 0.042 0.000 2.443 5 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 5 N C 1.642 177.182 175.510 0.050 0.000 1.037 5 N CA 1.294 54.365 53.050 0.035 0.000 0.896 5 N CB -0.066 38.431 38.487 0.017 0.000 0.959 5 N HN 0.635 nan 8.380 nan 0.000 0.442 6 E N -0.305 119.935 120.200 0.068 0.000 2.347 6 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 6 E C 1.378 178.070 176.600 0.154 0.000 1.008 6 E CA 0.415 56.870 56.400 0.091 0.000 0.852 6 E CB 0.052 29.803 29.700 0.085 0.000 0.783 6 E HN 0.487 nan 8.360 nan 0.000 0.505 7 L N 1.061 122.383 121.223 0.165 0.000 2.465 7 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 7 L C 1.802 178.808 176.870 0.226 0.000 1.145 7 L CA 0.460 55.439 54.840 0.232 0.000 0.834 7 L CB -0.003 42.154 42.059 0.162 0.000 0.944 7 L HN 0.021 nan 8.230 nan 0.000 0.451 8 E N -0.340 119.947 120.200 0.145 0.000 2.482 8 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 8 E C 0.443 177.043 176.600 -0.000 0.000 1.047 8 E CA 0.190 56.640 56.400 0.084 0.000 0.869 8 E CB -0.268 29.429 29.700 -0.005 0.000 0.836 8 E HN 0.227 nan 8.360 nan 0.000 0.520 9 N N 0.852 119.620 118.700 0.114 0.000 2.521 9 N HA -0.035 4.705 4.740 -0.000 0.000 0.236 9 N C 0.348 176.061 175.510 0.339 0.000 1.067 9 N CA -0.240 52.867 53.050 0.096 0.000 0.939 9 N CB 0.094 38.640 38.487 0.098 0.000 1.201 9 N HN -0.039 nan 8.380 nan 0.000 0.511 10 W N 1.960 123.342 121.300 0.136 0.000 2.350 10 W HA -0.057 4.603 4.660 -0.000 0.000 0.289 10 W C 1.789 178.512 176.519 0.340 0.000 1.215 10 W CA 0.393 57.864 57.345 0.210 0.000 1.236 10 W CB -1.148 28.329 29.460 0.029 0.000 1.130 10 W HN 0.479 nan 8.180 nan 0.000 0.541 11 S N -0.577 115.386 115.700 0.438 0.000 2.446 11 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 11 S C 1.238 175.994 174.600 0.260 0.000 1.016 11 S CA 0.827 59.267 58.200 0.400 0.000 0.943 11 S CB -0.059 63.282 63.200 0.236 0.000 0.786 11 S HN 0.256 nan 8.310 nan 0.000 0.508 12 K N 0.985 121.505 120.400 0.200 0.000 2.676 12 K HA 0.133 4.453 4.320 -0.000 0.000 0.205 12 K C 1.016 177.694 176.600 0.129 0.000 1.084 12 K CA -0.304 56.029 56.287 0.078 0.000 1.057 12 K CB 0.256 32.772 32.500 0.028 0.000 0.791 12 K HN 0.519 nan 8.250 nan 0.000 0.484 13 W N 0.433 121.823 121.300 0.150 0.000 2.387 13 W HA -0.134 4.525 4.660 -0.000 0.000 0.272 13 W C 0.802 177.387 176.519 0.109 0.000 1.224 13 W CA 0.528 57.956 57.345 0.139 0.000 1.210 13 W CB -0.561 29.007 29.460 0.180 0.000 1.125 13 W HN 0.039 nan 8.180 nan 0.000 0.572 14 M N 1.021 120.377 119.600 -0.407 0.000 2.595 14 M HA -0.089 4.391 4.480 -0.000 0.000 0.248 14 M C 2.457 178.686 176.300 -0.118 0.000 1.119 14 M CA 1.037 56.087 55.300 -0.417 0.000 1.079 14 M CB -0.384 31.829 32.600 -0.644 0.000 1.472 14 M HN 0.082 nan 8.290 nan 0.000 0.501 15 Q N 1.446 121.216 119.800 -0.049 0.000 2.061 15 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 15 Q C -0.855 175.160 176.000 0.026 0.000 0.984 15 Q CA 1.777 57.573 55.803 -0.011 0.000 0.846 15 Q CB -0.671 28.069 28.738 0.003 0.000 0.902 15 Q HN 0.307 nan 8.270 nan 0.000 0.421 16 P HA -0.048 nan 4.420 nan 0.000 0.221 16 P C -0.248 177.100 177.300 0.079 0.000 1.150 16 P CA 0.613 63.759 63.100 0.078 0.000 0.800 16 P CB 0.017 31.783 31.700 0.110 0.000 0.787 17 I N 1.075 121.699 120.570 0.090 0.000 2.683 17 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 17 I C -2.052 174.103 176.117 0.063 0.000 1.175 17 I CA -2.980 58.376 61.300 0.093 0.000 1.429 17 I CB -0.900 37.167 38.000 0.111 0.000 1.371 17 I HN -0.161 nan 8.210 nan 0.000 0.569 18 P HA 0.029 nan 4.420 nan 0.000 0.266 18 P C 0.188 177.519 177.300 0.052 0.000 1.195 18 P CA 0.126 63.258 63.100 0.053 0.000 0.768 18 P CB 0.591 32.325 31.700 0.057 0.000 0.838 19 D N 0.270 120.695 120.400 0.041 0.000 2.263 19 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 19 D C 1.478 177.808 176.300 0.050 0.000 0.971 19 D CA 1.392 55.415 54.000 0.039 0.000 0.867 19 D CB -0.248 40.569 40.800 0.028 0.000 0.929 19 D HN 0.327 nan 8.370 nan 0.000 0.492 20 S N -0.335 115.397 115.700 0.053 0.000 2.593 20 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 20 S C 0.744 175.388 174.600 0.074 0.000 0.966 20 S CA -0.265 57.969 58.200 0.058 0.000 0.914 20 S CB 0.085 63.315 63.200 0.050 0.000 0.776 20 S HN 0.004 nan 8.310 nan 0.000 0.523 21 I N 4.648 125.269 120.570 0.084 0.000 2.396 21 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 21 I C -2.274 173.922 176.117 0.133 0.000 1.056 21 I CA -3.047 58.317 61.300 0.106 0.000 1.365 21 I CB -0.159 37.911 38.000 0.117 0.000 1.407 21 I HN 0.052 nan 8.210 nan 0.000 0.509 22 P HA 0.117 nan 4.420 nan 0.000 0.271 22 P C 1.052 178.504 177.300 0.253 0.000 1.216 22 P CA -0.276 62.934 63.100 0.184 0.000 0.776 22 P CB 1.138 32.935 31.700 0.162 0.000 0.881 23 L N 2.204 123.627 121.223 0.332 0.000 2.189 23 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 23 L C 2.573 179.835 176.870 0.652 0.000 1.097 23 L CA 1.866 56.985 54.840 0.464 0.000 0.764 23 L CB -1.088 41.293 42.059 0.538 0.000 0.900 23 L HN 0.404 nan 8.230 nan 0.000 0.436 24 A N -0.072 123.010 122.820 0.436 0.000 1.883 24 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 24 A C 2.468 180.146 177.584 0.156 0.000 1.186 24 A CA 1.480 53.592 52.037 0.126 0.000 0.624 24 A CB -0.496 18.495 19.000 -0.016 0.000 0.822 24 A HN 0.251 nan 8.150 nan 0.000 0.444 25 R N -0.330 120.292 120.500 0.202 0.000 2.148 25 R HA 0.039 4.378 4.340 -0.000 0.000 0.227 25 R C 0.252 176.699 176.300 0.244 0.000 1.103 25 R CA 0.348 56.558 56.100 0.183 0.000 0.983 25 R CB -0.498 29.891 30.300 0.149 0.000 0.874 25 R HN 0.586 nan 8.270 nan 0.000 0.451 26 I N 1.390 122.169 120.570 0.349 0.000 2.634 26 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 26 I C 0.283 176.675 176.117 0.458 0.000 1.124 26 I CA 0.290 61.818 61.300 0.381 0.000 1.417 26 I CB 1.000 39.233 38.000 0.388 0.000 1.396 26 I HN -0.144 nan 8.210 nan 0.000 0.571 27 S N 7.028 122.929 115.700 0.336 0.000 2.430 27 S HA 0.538 5.008 4.470 -0.000 0.000 0.289 27 S C -0.201 174.547 174.600 0.247 0.000 1.143 27 S CA -0.410 57.955 58.200 0.275 0.000 1.067 27 S CB 0.177 63.448 63.200 0.118 0.000 0.964 27 S HN 0.311 nan 8.310 nan 0.000 0.485 28 I N 4.975 125.693 120.570 0.246 0.000 2.498 28 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 28 I C -2.636 173.491 176.117 0.017 0.000 1.032 28 I CA -2.746 58.628 61.300 0.123 0.000 1.073 28 I CB 2.310 40.232 38.000 -0.130 0.000 1.251 28 I HN 0.294 nan 8.210 nan 0.000 0.426 29 P HA 0.286 nan 4.420 nan 0.000 0.275 29 P C -0.285 176.951 177.300 -0.106 0.000 1.227 29 P CA -0.142 62.930 63.100 -0.047 0.000 0.781 29 P CB 1.075 32.739 31.700 -0.059 0.000 0.906 30 G N 0.533 109.252 108.800 -0.135 0.000 2.680 30 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 30 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 30 G C -1.331 173.447 174.900 -0.202 0.000 1.355 30 G CA -0.691 44.267 45.100 -0.236 0.000 0.903 30 G HN 0.495 nan 8.290 nan 0.000 0.474 31 T N -2.200 112.193 114.554 -0.269 0.000 2.824 31 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 31 T C -0.544 174.191 174.700 0.057 0.000 0.993 31 T CA -0.718 61.327 62.100 -0.093 0.000 0.967 31 T CB 1.588 70.391 68.868 -0.108 0.000 0.960 31 T HN 0.642 nan 8.240 nan 0.000 0.441 32 H N 2.485 121.600 119.070 0.075 0.000 2.646 32 H HA 0.151 4.707 4.556 -0.000 0.000 0.325 32 H C -0.290 175.118 175.328 0.134 0.000 1.075 32 H CA 0.294 56.447 56.048 0.176 0.000 1.421 32 H CB 0.474 30.383 29.762 0.245 0.000 1.461 32 H HN 0.825 nan 8.280 nan 0.000 0.525 33 D N 3.509 123.683 120.400 -0.378 0.000 2.704 33 D HA -0.173 4.466 4.640 -0.000 0.000 0.232 33 D C 1.155 177.453 176.300 -0.003 0.000 1.183 33 D CA 1.170 55.023 54.000 -0.246 0.000 0.647 33 D CB -0.871 39.735 40.800 -0.323 0.000 1.013 33 D HN 0.605 nan 8.370 nan 0.000 0.415 34 S N -0.761 115.013 115.700 0.124 0.000 2.400 34 S HA -0.203 4.266 4.470 -0.000 0.000 0.234 34 S C 1.900 176.737 174.600 0.396 0.000 1.049 34 S CA 1.332 59.736 58.200 0.339 0.000 1.039 34 S CB 0.015 63.581 63.200 0.609 0.000 0.856 34 S HN 0.607 nan 8.310 nan 0.000 0.465 35 G N 1.187 110.159 108.800 0.288 0.000 3.379 35 G HA2 0.207 4.167 3.960 -0.000 0.000 0.253 35 G HA3 0.207 4.167 3.960 -0.000 0.000 0.253 35 G C 0.857 175.563 174.900 -0.323 0.000 1.262 35 G CA 0.467 45.590 45.100 0.038 0.000 0.959 35 G HN 0.590 nan 8.290 nan 0.000 0.524 36 T N -1.943 112.504 114.554 -0.179 0.000 3.086 36 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 36 T C 1.803 176.355 174.700 -0.247 0.000 1.074 36 T CA -0.134 61.840 62.100 -0.209 0.000 0.988 36 T CB -0.524 68.298 68.868 -0.077 0.000 0.988 36 T HN 0.324 nan 8.240 nan 0.000 0.530 37 F N 1.477 121.322 119.950 -0.175 0.000 2.546 37 F HA 0.370 4.896 4.527 -0.000 0.000 0.298 37 F C 1.752 177.447 175.800 -0.175 0.000 1.120 37 F CA -0.042 57.840 58.000 -0.196 0.000 1.456 37 F CB -0.545 38.313 39.000 -0.237 0.000 1.088 37 F HN 0.074 nan 8.300 nan 0.000 0.572 38 K N 0.804 120.925 120.400 -0.464 0.000 2.356 38 K HA 0.233 4.553 4.320 -0.000 0.000 0.195 38 K C 0.466 176.916 176.600 -0.250 0.000 1.037 38 K CA -0.083 56.029 56.287 -0.291 0.000 1.014 38 K CB 0.070 32.356 32.500 -0.358 0.000 0.815 38 K HN 0.277 nan 8.250 nan 0.000 0.507 39 L N 3.256 124.335 121.223 -0.240 0.000 2.678 39 L HA -0.069 4.271 4.340 -0.000 0.000 0.276 39 L C 1.404 178.183 176.870 -0.151 0.000 1.142 39 L CA 0.337 55.059 54.840 -0.197 0.000 0.961 39 L CB 0.110 42.074 42.059 -0.159 0.000 1.291 39 L HN 0.307 nan 8.230 nan 0.000 0.476 40 Q N 0.608 120.309 119.800 -0.164 0.000 2.246 40 Q HA 0.119 4.459 4.340 -0.000 0.000 0.222 40 Q C -0.181 175.753 176.000 -0.112 0.000 0.851 40 Q CA -0.387 55.339 55.803 -0.127 0.000 0.945 40 Q CB 0.336 28.998 28.738 -0.126 0.000 1.122 40 Q HN 0.485 nan 8.270 nan 0.000 0.508 41 N N 3.702 122.330 118.700 -0.121 0.000 2.416 41 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 41 N C -2.110 173.361 175.510 -0.065 0.000 1.195 41 N CA -1.493 51.501 53.050 -0.093 0.000 0.943 41 N CB 0.988 39.417 38.487 -0.098 0.000 1.115 41 N HN -0.006 nan 8.380 nan 0.000 0.481 42 P HA -0.242 nan 4.420 nan 0.000 0.222 42 P C 1.199 178.486 177.300 -0.021 0.000 1.157 42 P CA 1.003 64.074 63.100 -0.048 0.000 0.905 42 P CB 0.215 31.886 31.700 -0.050 0.000 0.792 43 I N -1.636 118.935 120.570 0.002 0.000 2.852 43 I HA -0.071 4.099 4.170 -0.000 0.000 0.264 43 I C 1.827 178.014 176.117 0.117 0.000 1.179 43 I CA 1.326 62.667 61.300 0.069 0.000 1.480 43 I CB -0.332 37.697 38.000 0.049 0.000 1.111 43 I HN -0.219 nan 8.210 nan 0.000 0.441 44 K N 0.215 120.634 120.400 0.032 0.000 2.062 44 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 44 K C 1.966 178.576 176.600 0.018 0.000 1.051 44 K CA 1.620 57.912 56.287 0.009 0.000 0.941 44 K CB -0.197 32.270 32.500 -0.056 0.000 0.719 44 K HN 0.550 nan 8.250 nan 0.000 0.440 45 Q N 0.973 120.770 119.800 -0.006 0.000 2.230 45 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 45 Q C 1.772 177.785 176.000 0.022 0.000 0.963 45 Q CA 1.419 57.216 55.803 -0.009 0.000 0.866 45 Q CB -0.388 28.330 28.738 -0.034 0.000 0.931 45 Q HN 0.230 nan 8.270 nan 0.000 0.452 46 V N -4.178 115.746 119.914 0.017 0.000 3.380 46 V HA 0.024 4.144 4.120 -0.000 0.000 0.268 46 V C 0.804 176.770 176.094 -0.214 0.000 1.168 46 V CA 0.645 62.889 62.300 -0.094 0.000 1.156 46 V CB -0.863 30.857 31.823 -0.172 0.000 0.785 46 V HN 0.385 nan 8.190 nan 0.000 0.487 47 W N 0.426 121.708 121.300 -0.030 0.000 3.283 47 W HA 0.543 5.203 4.660 -0.000 0.000 0.235 47 W C 2.358 178.799 176.519 -0.130 0.000 1.123 47 W CA 0.473 57.801 57.345 -0.028 0.000 1.534 47 W CB 0.150 29.586 29.460 -0.041 0.000 0.839 47 W HN 0.143 nan 8.180 nan 0.000 0.734 48 G N -0.271 108.490 108.800 -0.065 0.000 2.762 48 G HA2 0.105 4.064 3.960 -0.000 0.000 0.209 48 G HA3 0.105 4.064 3.960 -0.000 0.000 0.209 48 G C 0.469 175.197 174.900 -0.287 0.000 1.134 48 G CA -0.267 44.489 45.100 -0.572 0.000 0.781 48 G HN -0.050 nan 8.290 nan 0.000 0.528 49 M N 2.697 122.260 119.600 -0.061 0.000 2.188 49 M HA 0.311 4.791 4.480 -0.000 0.000 0.354 49 M C 1.198 177.547 176.300 0.081 0.000 1.342 49 M CA 0.489 55.796 55.300 0.012 0.000 1.117 49 M CB 1.108 33.742 32.600 0.056 0.000 1.670 49 M HN 0.075 nan 8.290 nan 0.000 0.466 50 T N 0.828 115.315 114.554 -0.112 0.000 3.058 50 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 50 T C -0.038 174.156 174.700 -0.844 0.000 0.974 50 T CA -0.377 61.520 62.100 -0.338 0.000 0.893 50 T CB 0.450 69.361 68.868 0.072 0.000 1.138 50 T HN 0.642 nan 8.240 nan 0.000 0.529 51 Q N 1.070 120.528 119.800 -0.571 0.000 2.340 51 Q HA 0.338 4.678 4.340 -0.000 0.000 0.276 51 Q C -0.309 175.607 176.000 -0.140 0.000 1.048 51 Q CA -0.330 55.270 55.803 -0.339 0.000 0.832 51 Q CB 2.448 31.160 28.738 -0.043 0.000 1.373 51 Q HN 0.664 nan 8.270 nan 0.000 0.409 52 E N -0.240 119.877 120.200 -0.137 0.000 2.526 52 E HA 0.172 4.522 4.350 -0.000 0.000 0.208 52 E C -0.552 175.653 176.600 -0.659 0.000 0.997 52 E CA 0.175 56.376 56.400 -0.331 0.000 0.961 52 E CB 0.554 30.012 29.700 -0.405 0.000 1.030 52 E HN 0.370 nan 8.360 nan 0.000 0.483 53 Y N 1.968 122.114 120.300 -0.257 0.000 2.602 53 Y HA 0.257 4.807 4.550 -0.000 0.000 0.342 53 Y C 0.071 175.570 175.900 -0.669 0.000 1.029 53 Y CA -1.718 56.073 58.100 -0.514 0.000 1.080 53 Y CB 1.051 38.842 38.460 -1.114 0.000 1.284 53 Y HN -0.025 nan 8.280 nan 0.000 0.485 54 D N -0.713 119.275 120.400 -0.685 0.000 2.393 54 D HA 0.039 4.679 4.640 -0.000 0.000 0.246 54 D C 0.555 176.438 176.300 -0.695 0.000 1.275 54 D CA -0.150 52.979 54.000 -1.452 0.000 0.979 54 D CB 0.437 40.703 40.800 -0.890 0.000 1.101 54 D HN 0.304 nan 8.370 nan 0.000 0.505 55 F N -1.124 118.574 119.950 -0.421 0.000 2.126 55 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 55 F C 2.527 178.304 175.800 -0.038 0.000 1.096 55 F CA 1.160 59.127 58.000 -0.055 0.000 1.255 55 F CB -0.791 38.215 39.000 0.010 0.000 0.997 55 F HN 0.279 nan 8.300 nan 0.000 0.479 56 R N -0.296 120.281 120.500 0.129 0.000 2.075 56 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 56 R C 2.157 178.534 176.300 0.128 0.000 1.126 56 R CA 1.416 57.579 56.100 0.105 0.000 0.963 56 R CB -1.455 28.916 30.300 0.117 0.000 0.858 56 R HN 0.374 nan 8.270 nan 0.000 0.435 57 Y N 1.128 121.413 120.300 -0.024 0.000 2.128 57 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 57 Y C 1.993 177.857 175.900 -0.060 0.000 1.154 57 Y CA 2.292 60.352 58.100 -0.068 0.000 1.149 57 Y CB -0.324 38.003 38.460 -0.221 0.000 0.976 57 Y HN 0.216 nan 8.280 nan 0.000 0.505 58 Q N -0.370 119.574 119.800 0.240 0.000 2.077 58 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 58 Q C 2.305 178.378 176.000 0.121 0.000 0.989 58 Q CA 2.380 58.296 55.803 0.188 0.000 0.853 58 Q CB -0.293 28.679 28.738 0.390 0.000 0.907 58 Q HN 0.573 nan 8.270 nan 0.000 0.418 59 M N 0.254 119.926 119.600 0.120 0.000 2.254 59 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 59 M C 1.029 177.277 176.300 -0.087 0.000 1.066 59 M CA 0.924 56.127 55.300 -0.163 0.000 1.123 59 M CB 0.058 32.168 32.600 -0.817 0.000 1.388 59 M HN 0.023 nan 8.290 nan 0.000 0.425 60 D N -0.713 119.738 120.400 0.084 0.000 2.371 60 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 60 D C 0.741 177.159 176.300 0.197 0.000 0.986 60 D CA 1.068 55.208 54.000 0.233 0.000 0.899 60 D CB -0.111 40.807 40.800 0.196 0.000 0.902 60 D HN 0.409 nan 8.370 nan 0.000 0.530 61 H N -1.253 117.727 119.070 -0.151 0.000 2.487 61 H HA 0.358 4.914 4.556 -0.000 0.000 0.290 61 H C 1.514 176.517 175.328 -0.542 0.000 1.081 61 H CA 0.272 56.048 56.048 -0.453 0.000 1.116 61 H CB 0.556 29.772 29.762 -0.910 0.000 1.560 61 H HN 0.089 nan 8.280 nan 0.000 0.548 62 G N 0.009 108.820 108.800 0.019 0.000 2.199 62 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 62 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 62 G C 0.682 175.724 174.900 0.236 0.000 0.982 62 G CA 0.099 45.329 45.100 0.217 0.000 0.632 62 G HN 0.703 nan 8.290 nan 0.000 0.529 63 A N 0.079 122.904 122.820 0.007 0.000 2.520 63 A HA 0.642 4.962 4.320 -0.000 0.000 0.245 63 A C 1.293 178.908 177.584 0.051 0.000 1.072 63 A CA 0.652 52.645 52.037 -0.074 0.000 0.761 63 A CB 0.224 19.073 19.000 -0.251 0.000 1.004 63 A HN 0.339 nan 8.150 nan 0.000 0.499 64 R N 1.483 121.996 120.500 0.021 0.000 2.531 64 R HA 0.318 4.658 4.340 -0.000 0.000 0.316 64 R C -0.706 175.630 176.300 0.060 0.000 0.955 64 R CA 0.311 56.489 56.100 0.130 0.000 1.120 64 R CB 0.197 30.567 30.300 0.115 0.000 1.361 64 R HN 0.735 nan 8.270 nan 0.000 0.534 65 I N 0.856 121.300 120.570 -0.210 0.000 2.498 65 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 65 I C -1.101 174.771 176.117 -0.407 0.000 1.032 65 I CA -0.832 60.375 61.300 -0.156 0.000 1.073 65 I CB 1.843 39.713 38.000 -0.216 0.000 1.251 65 I HN -0.257 nan 8.210 nan 0.000 0.426 66 F N 3.061 123.025 119.950 0.023 0.000 2.493 66 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 66 F C 0.134 175.895 175.800 -0.065 0.000 1.126 66 F CA -0.883 57.096 58.000 -0.035 0.000 0.937 66 F CB 1.436 40.335 39.000 -0.168 0.000 1.146 66 F HN 0.347 nan 8.300 nan 0.000 0.442 67 D N 4.132 124.583 120.400 0.085 0.000 2.453 67 D HA 0.219 4.858 4.640 -0.000 0.000 0.223 67 D C -0.614 175.679 176.300 -0.013 0.000 1.183 67 D CA -0.041 54.001 54.000 0.070 0.000 0.933 67 D CB 0.123 40.998 40.800 0.125 0.000 1.038 67 D HN 0.138 nan 8.370 nan 0.000 0.513 68 I N 4.590 125.114 120.570 -0.077 0.000 2.315 68 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 68 I C 0.273 176.330 176.117 -0.100 0.000 1.006 68 I CA -0.650 60.573 61.300 -0.128 0.000 1.265 68 I CB 0.739 38.591 38.000 -0.248 0.000 1.387 68 I HN 0.168 nan 8.210 nan 0.000 0.475 69 R N 5.090 125.546 120.500 -0.073 0.000 2.360 69 R HA 0.672 5.011 4.340 -0.000 0.000 0.318 69 R C 0.101 176.403 176.300 0.002 0.000 0.950 69 R CA -0.538 55.515 56.100 -0.077 0.000 0.837 69 R CB 1.809 32.043 30.300 -0.110 0.000 1.165 69 R HN 0.780 nan 8.270 nan 0.000 0.458 70 G N 1.108 109.925 108.800 0.029 0.000 2.735 70 G HA2 0.692 4.652 3.960 -0.000 0.000 0.301 70 G HA3 0.692 4.652 3.960 -0.000 0.000 0.301 70 G C -0.982 174.001 174.900 0.139 0.000 1.279 70 G CA -0.555 44.626 45.100 0.135 0.000 1.019 70 G HN 0.329 nan 8.290 nan 0.000 0.497 71 R N 0.081 120.675 120.500 0.158 0.000 2.584 71 R HA 0.298 4.638 4.340 -0.000 0.000 0.276 71 R C -1.460 174.894 176.300 0.089 0.000 1.046 71 R CA -0.736 55.391 56.100 0.046 0.000 0.906 71 R CB 1.939 32.063 30.300 -0.294 0.000 1.215 71 R HN 0.459 nan 8.270 nan 0.000 0.449 72 L N 4.578 125.875 121.223 0.124 0.000 2.361 72 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 72 L C 0.494 177.364 176.870 -0.001 0.000 1.113 72 L CA 0.201 55.077 54.840 0.059 0.000 0.849 72 L CB 1.280 43.389 42.059 0.083 0.000 1.155 72 L HN 0.842 nan 8.230 nan 0.000 0.452 73 T N -0.628 113.922 114.554 -0.007 0.000 2.884 73 T HA 0.202 4.551 4.350 -0.000 0.000 0.277 73 T C 0.754 175.442 174.700 -0.020 0.000 0.976 73 T CA -0.808 61.276 62.100 -0.027 0.000 0.956 73 T CB 1.319 70.163 68.868 -0.041 0.000 1.113 73 T HN 0.470 nan 8.240 nan 0.000 0.554 74 D N 0.528 120.912 120.400 -0.028 0.000 2.097 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 74 D C 1.443 177.736 176.300 -0.011 0.000 0.989 74 D CA 1.172 55.160 54.000 -0.021 0.000 0.827 74 D CB -0.346 40.439 40.800 -0.024 0.000 0.966 74 D HN 0.613 nan 8.370 nan 0.000 0.456 75 D N 0.988 121.383 120.400 -0.009 0.000 2.407 75 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 75 D C 0.067 176.379 176.300 0.019 0.000 1.029 75 D CA 0.260 54.262 54.000 0.004 0.000 0.937 75 D CB -0.343 40.461 40.800 0.008 0.000 0.882 75 D HN 0.221 nan 8.370 nan 0.000 0.531 76 N N 0.721 119.430 118.700 0.016 0.000 2.735 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 76 N C -0.300 175.245 175.510 0.059 0.000 1.083 76 N CA 1.195 54.260 53.050 0.024 0.000 0.703 76 N CB -1.699 36.797 38.487 0.014 0.000 1.005 76 N HN 0.404 nan 8.380 nan 0.000 0.550 77 T N -2.423 112.175 114.554 0.073 0.000 2.924 77 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 77 T C 0.304 175.055 174.700 0.084 0.000 1.045 77 T CA -0.817 61.367 62.100 0.140 0.000 1.015 77 T CB 2.413 71.378 68.868 0.162 0.000 1.103 77 T HN 0.134 nan 8.240 nan 0.000 0.496 78 I N 2.406 123.017 120.570 0.067 0.000 2.339 78 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 78 I C 0.106 176.242 176.117 0.033 0.000 0.994 78 I CA -1.127 60.141 61.300 -0.053 0.000 1.191 78 I CB 1.601 39.404 38.000 -0.329 0.000 1.343 78 I HN 0.660 nan 8.210 nan 0.000 0.458 79 V N 5.015 124.995 119.914 0.110 0.000 3.019 79 V HA 0.585 4.705 4.120 -0.000 0.000 0.317 79 V C -0.296 175.962 176.094 0.272 0.000 1.094 79 V CA -1.027 61.411 62.300 0.230 0.000 1.000 79 V CB 1.990 33.993 31.823 0.301 0.000 1.060 79 V HN 0.469 nan 8.190 nan 0.000 0.443 80 L N 2.218 123.616 121.223 0.292 0.000 2.305 80 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 80 L C -0.442 176.599 176.870 0.285 0.000 1.085 80 L CA -0.090 54.885 54.840 0.224 0.000 0.813 80 L CB 0.557 42.699 42.059 0.139 0.000 1.157 80 L HN 0.773 nan 8.230 nan 0.000 0.436 81 H N 0.043 119.157 119.070 0.073 0.000 2.865 81 H HA 0.397 4.953 4.556 -0.000 0.000 0.372 81 H C -1.192 174.144 175.328 0.014 0.000 1.173 81 H CA -0.640 55.441 56.048 0.055 0.000 1.147 81 H CB 1.954 31.746 29.762 0.049 0.000 1.805 81 H HN 0.542 nan 8.280 nan 0.000 0.553 82 H N 1.682 120.734 119.070 -0.030 0.000 2.854 82 H HA 0.428 4.984 4.556 -0.000 0.000 0.275 82 H C 0.775 176.053 175.328 -0.083 0.000 1.198 82 H CA 0.468 56.482 56.048 -0.057 0.000 1.489 82 H CB -0.313 29.408 29.762 -0.069 0.000 1.519 82 H HN 0.967 nan 8.280 nan 0.000 0.503 83 G N 4.693 113.448 108.800 -0.076 0.000 2.543 83 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.286 83 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.286 83 G C -1.594 173.078 174.900 -0.380 0.000 1.153 83 G CA 0.024 45.046 45.100 -0.131 0.000 0.968 83 G HN 0.594 nan 8.290 nan 0.000 0.544 84 P HA 0.359 nan 4.420 nan 0.000 0.266 84 P C 0.290 177.422 177.300 -0.280 0.000 1.381 84 P CA 0.054 62.688 63.100 -0.776 0.000 0.940 84 P CB 0.193 31.579 31.700 -0.524 0.000 1.435 85 L N 1.103 122.176 121.223 -0.250 0.000 2.257 85 L HA 0.312 4.652 4.340 -0.000 0.000 0.290 85 L C 0.025 176.515 176.870 -0.634 0.000 1.044 85 L CA -1.253 53.417 54.840 -0.284 0.000 0.810 85 L CB 0.700 42.675 42.059 -0.139 0.000 1.193 85 L HN -0.045 nan 8.230 nan 0.000 0.425 86 Y N 4.561 124.424 120.300 -0.728 0.000 2.436 86 Y HA 0.139 4.688 4.550 -0.000 0.000 0.336 86 Y C 0.620 176.388 175.900 -0.220 0.000 1.049 86 Y CA -0.426 57.267 58.100 -0.679 0.000 1.294 86 Y CB 0.704 38.947 38.460 -0.363 0.000 1.179 86 Y HN 0.524 nan 8.280 nan 0.000 0.520 87 L N 6.928 127.866 121.223 -0.474 0.000 2.610 87 L HA -0.074 4.266 4.340 -0.000 0.000 0.232 87 L C -0.033 176.596 176.870 -0.401 0.000 1.149 87 L CA 0.324 54.951 54.840 -0.355 0.000 0.872 87 L CB -0.557 41.367 42.059 -0.226 0.000 0.992 87 L HN 0.834 nan 8.230 nan 0.000 0.447 88 Y N -1.913 117.613 120.300 -1.290 0.000 4.032 88 Y HA -0.198 4.352 4.550 -0.000 0.000 0.230 88 Y C -0.346 175.333 175.900 -0.369 0.000 1.202 88 Y CA -0.054 57.526 58.100 -0.868 0.000 1.878 88 Y CB -1.980 36.195 38.460 -0.474 0.000 1.586 88 Y HN -0.035 nan 8.280 nan 0.000 0.673 89 V N -0.794 119.012 119.914 -0.180 0.000 2.971 89 V HA 0.766 4.886 4.120 -0.000 0.000 0.309 89 V C 0.096 176.314 176.094 0.206 0.000 1.130 89 V CA -0.477 61.861 62.300 0.063 0.000 0.964 89 V CB 2.461 34.295 31.823 0.017 0.000 1.029 89 V HN 0.253 nan 8.190 nan 0.000 0.427 90 T N 0.308 115.030 114.554 0.279 0.000 2.940 90 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 90 T C 0.584 175.443 174.700 0.266 0.000 1.045 90 T CA -0.530 61.737 62.100 0.279 0.000 1.018 90 T CB 1.750 70.798 68.868 0.299 0.000 1.151 90 T HN 0.386 nan 8.240 nan 0.000 0.529 91 L N 0.360 121.684 121.223 0.168 0.000 2.093 91 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 91 L C 2.437 179.456 176.870 0.248 0.000 1.085 91 L CA 1.906 56.813 54.840 0.111 0.000 0.755 91 L CB -1.305 40.627 42.059 -0.212 0.000 0.904 91 L HN 0.904 nan 8.230 nan 0.000 0.435 92 H N -0.853 118.444 119.070 0.377 0.000 2.319 92 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 92 H C 2.159 177.612 175.328 0.208 0.000 1.092 92 H CA 1.687 57.926 56.048 0.319 0.000 1.302 92 H CB 0.132 30.043 29.762 0.248 0.000 1.373 92 H HN 0.478 nan 8.280 nan 0.000 0.497 93 E N 0.110 120.526 120.200 0.361 0.000 2.118 93 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 93 E C 1.772 178.519 176.600 0.246 0.000 0.992 93 E CA 1.184 57.768 56.400 0.307 0.000 0.804 93 E CB -0.106 29.813 29.700 0.365 0.000 0.741 93 E HN 0.441 nan 8.360 nan 0.000 0.458 94 F N 0.939 120.922 119.950 0.055 0.000 2.128 94 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 94 F C 1.887 177.554 175.800 -0.222 0.000 1.100 94 F CA 1.175 58.971 58.000 -0.340 0.000 1.260 94 F CB -0.219 38.436 39.000 -0.575 0.000 1.009 94 F HN -0.029 nan 8.300 nan 0.000 0.476 95 I N 0.741 121.156 120.570 -0.259 0.000 2.335 95 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 95 I C 1.841 177.805 176.117 -0.255 0.000 1.129 95 I CA 1.117 62.250 61.300 -0.278 0.000 1.402 95 I CB -0.632 37.435 38.000 0.112 0.000 1.069 95 I HN 0.226 nan 8.210 nan 0.000 0.424 96 N N 0.437 119.069 118.700 -0.114 0.000 2.216 96 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 96 N C 1.774 177.216 175.510 -0.112 0.000 1.017 96 N CA 0.951 53.962 53.050 -0.065 0.000 0.861 96 N CB -0.153 38.350 38.487 0.027 0.000 0.986 96 N HN 0.323 nan 8.380 nan 0.000 0.428 97 E N 1.284 121.381 120.200 -0.172 0.000 2.072 97 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 97 E C 1.919 178.382 176.600 -0.228 0.000 0.985 97 E CA 0.654 56.972 56.400 -0.137 0.000 0.801 97 E CB -0.354 29.302 29.700 -0.073 0.000 0.750 97 E HN 0.285 nan 8.360 nan 0.000 0.452 98 A N 1.634 124.147 122.820 -0.512 0.000 1.940 98 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 98 A C 2.093 179.569 177.584 -0.179 0.000 1.176 98 A CA 1.713 53.476 52.037 -0.457 0.000 0.631 98 A CB -0.341 18.195 19.000 -0.773 0.000 0.814 98 A HN 0.131 nan 8.150 nan 0.000 0.446 99 K N -0.680 119.611 120.400 -0.182 0.000 2.025 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 99 K C 2.339 178.906 176.600 -0.054 0.000 1.049 99 K CA 1.373 57.596 56.287 -0.108 0.000 0.933 99 K CB -0.179 32.260 32.500 -0.101 0.000 0.714 99 K HN 0.470 nan 8.250 nan 0.000 0.438 100 Q N 0.275 120.057 119.800 -0.031 0.000 2.050 100 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 100 Q C 2.072 178.080 176.000 0.013 0.000 0.980 100 Q CA 1.434 57.234 55.803 -0.004 0.000 0.840 100 Q CB -0.621 28.130 28.738 0.021 0.000 0.898 100 Q HN 0.313 nan 8.270 nan 0.000 0.424 101 F N 1.454 121.358 119.950 -0.078 0.000 2.095 101 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 101 F C 2.005 177.770 175.800 -0.059 0.000 1.104 101 F CA 1.152 59.118 58.000 -0.056 0.000 1.232 101 F CB -0.202 38.761 39.000 -0.061 0.000 0.987 101 F HN -0.037 nan 8.300 nan 0.000 0.475 102 L N 0.053 121.246 121.223 -0.050 0.000 2.275 102 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 102 L C 2.477 179.249 176.870 -0.163 0.000 1.119 102 L CA 1.123 55.886 54.840 -0.128 0.000 0.790 102 L CB -0.631 41.407 42.059 -0.034 0.000 0.919 102 L HN 0.144 nan 8.230 nan 0.000 0.443 103 K N 0.079 120.400 120.400 -0.132 0.000 2.076 103 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 103 K C 1.459 177.975 176.600 -0.139 0.000 1.051 103 K CA 1.313 57.534 56.287 -0.110 0.000 0.949 103 K CB 0.155 32.611 32.500 -0.075 0.000 0.726 103 K HN 0.228 nan 8.250 nan 0.000 0.443 104 D N 0.609 120.900 120.400 -0.182 0.000 2.183 104 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 104 D C 0.063 176.204 176.300 -0.265 0.000 0.969 104 D CA 0.854 54.738 54.000 -0.194 0.000 0.842 104 D CB 0.097 40.790 40.800 -0.179 0.000 0.957 104 D HN 0.196 nan 8.370 nan 0.000 0.484 105 N N 1.120 119.571 118.700 -0.415 0.000 2.791 105 N HA 0.112 4.852 4.740 -0.000 0.000 0.265 105 N C -2.134 173.188 175.510 -0.313 0.000 1.580 105 N CA -0.910 51.891 53.050 -0.416 0.000 0.809 105 N CB 2.008 40.080 38.487 -0.693 0.000 1.178 105 N HN 0.050 nan 8.380 nan 0.000 0.499 106 P HA -0.132 nan 4.420 nan 0.000 0.226 106 P C 1.171 178.409 177.300 -0.104 0.000 1.146 106 P CA 1.032 64.055 63.100 -0.129 0.000 0.773 106 P CB 0.296 31.938 31.700 -0.097 0.000 0.772 107 S N -2.183 113.448 115.700 -0.116 0.000 2.461 107 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 107 S C 1.035 175.571 174.600 -0.107 0.000 1.005 107 S CA 0.161 58.305 58.200 -0.094 0.000 0.942 107 S CB -0.427 62.721 63.200 -0.087 0.000 0.776 107 S HN 0.080 nan 8.310 nan 0.000 0.514 108 E N 1.161 121.292 120.200 -0.116 0.000 2.322 108 E HA 0.561 4.911 4.350 -0.000 0.000 0.257 108 E C -0.284 176.301 176.600 -0.025 0.000 1.155 108 E CA -0.081 56.270 56.400 -0.082 0.000 0.936 108 E CB 0.868 30.600 29.700 0.054 0.000 1.130 108 E HN 0.220 nan 8.360 nan 0.000 0.465 109 T N -0.412 114.143 114.554 0.002 0.000 2.889 109 T HA 0.568 4.918 4.350 -0.000 0.000 0.315 109 T C -1.589 173.154 174.700 0.072 0.000 1.291 109 T CA -0.767 61.352 62.100 0.032 0.000 1.028 109 T CB 0.689 69.565 68.868 0.012 0.000 1.235 109 T HN 0.422 nan 8.240 nan 0.000 0.491 110 I N 1.895 122.525 120.570 0.100 0.000 2.498 110 I HA 0.778 4.948 4.170 -0.000 0.000 0.290 110 I C -1.538 174.693 176.117 0.191 0.000 1.032 110 I CA -0.816 60.581 61.300 0.162 0.000 1.073 110 I CB 1.416 39.517 38.000 0.168 0.000 1.251 110 I HN 0.473 nan 8.210 nan 0.000 0.426 111 I N 7.169 127.858 120.570 0.199 0.000 2.315 111 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 111 I C -0.018 176.277 176.117 0.297 0.000 1.006 111 I CA -0.220 61.209 61.300 0.214 0.000 1.265 111 I CB 1.459 39.499 38.000 0.067 0.000 1.387 111 I HN 0.694 nan 8.210 nan 0.000 0.475 112 M N 6.141 125.940 119.600 0.332 0.000 2.114 112 M HA 0.410 4.890 4.480 -0.000 0.000 0.332 112 M C -0.535 175.898 176.300 0.223 0.000 1.014 112 M CA -0.245 55.234 55.300 0.298 0.000 0.956 112 M CB 1.135 33.979 32.600 0.405 0.000 1.551 112 M HN 0.599 nan 8.290 nan 0.000 0.427 113 S N 5.793 121.581 115.700 0.148 0.000 2.475 113 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 113 S C -0.934 173.667 174.600 0.000 0.000 1.198 113 S CA -0.730 57.533 58.200 0.105 0.000 1.063 113 S CB 0.612 63.892 63.200 0.133 0.000 0.972 113 S HN 0.838 nan 8.310 nan 0.000 0.486 114 L N 5.487 126.694 121.223 -0.028 0.000 2.319 114 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 114 L C -0.524 176.327 176.870 -0.032 0.000 1.005 114 L CA -0.479 54.317 54.840 -0.075 0.000 0.828 114 L CB 1.434 43.359 42.059 -0.223 0.000 1.227 114 L HN 0.726 nan 8.230 nan 0.000 0.415 115 K N 4.243 124.576 120.400 -0.113 0.000 2.371 115 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 115 K C -0.972 175.419 176.600 -0.349 0.000 0.934 115 K CA -0.812 55.341 56.287 -0.223 0.000 0.798 115 K CB 1.825 34.146 32.500 -0.298 0.000 1.204 115 K HN 0.442 nan 8.250 nan 0.000 0.427 116 K N 3.074 123.109 120.400 -0.609 0.000 2.292 116 K HA 0.027 4.346 4.320 -0.000 0.000 0.290 116 K C 0.277 176.614 176.600 -0.438 0.000 1.083 116 K CA -0.213 55.528 56.287 -0.910 0.000 0.918 116 K CB 1.282 33.128 32.500 -1.090 0.000 1.089 116 K HN 0.545 nan 8.250 nan 0.000 0.473 117 E N 2.517 122.549 120.200 -0.280 0.000 2.122 117 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 117 E C -0.586 176.012 176.600 -0.004 0.000 0.977 117 E CA 1.128 57.444 56.400 -0.140 0.000 0.820 117 E CB 0.220 29.879 29.700 -0.070 0.000 0.770 117 E HN 0.531 nan 8.360 nan 0.000 0.462 118 Y N -0.246 119.917 120.300 -0.229 0.000 2.609 118 Y HA 0.446 4.996 4.550 -0.000 0.000 0.342 118 Y C -0.957 174.818 175.900 -0.209 0.000 1.058 118 Y CA -1.963 56.018 58.100 -0.199 0.000 1.055 118 Y CB 1.501 39.822 38.460 -0.232 0.000 1.292 118 Y HN -0.201 nan 8.280 nan 0.000 0.476 119 E N 1.844 121.690 120.200 -0.590 0.000 2.392 119 E HA 0.126 4.476 4.350 -0.000 0.000 0.264 119 E C -0.965 175.429 176.600 -0.345 0.000 1.024 119 E CA 0.036 56.163 56.400 -0.454 0.000 0.903 119 E CB 0.261 29.665 29.700 -0.493 0.000 0.963 119 E HN 0.389 nan 8.360 nan 0.000 0.432 120 D N 3.307 123.593 120.400 -0.191 0.000 2.478 120 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 120 D C 0.480 176.707 176.300 -0.122 0.000 1.154 120 D CA 0.626 54.563 54.000 -0.106 0.000 0.874 120 D CB 0.327 41.099 40.800 -0.046 0.000 1.198 120 D HN 0.479 nan 8.370 nan 0.000 0.455 121 M N 1.906 121.458 119.600 -0.081 0.000 2.245 121 M HA -0.031 4.449 4.480 -0.000 0.000 0.330 121 M C 1.797 178.063 176.300 -0.057 0.000 1.098 121 M CA -0.436 54.824 55.300 -0.067 0.000 1.172 121 M CB 0.764 33.337 32.600 -0.045 0.000 1.467 121 M HN 0.277 nan 8.290 nan 0.000 0.454 122 K N 1.683 122.053 120.400 -0.051 0.000 2.044 122 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 122 K C 1.416 177.998 176.600 -0.031 0.000 1.049 122 K CA 2.000 58.262 56.287 -0.042 0.000 0.927 122 K CB -1.323 31.156 32.500 -0.035 0.000 0.713 122 K HN 0.933 nan 8.250 nan 0.000 0.443 123 G N 1.248 110.033 108.800 -0.026 0.000 3.124 123 G HA2 0.262 4.222 3.960 -0.000 0.000 0.212 123 G HA3 0.262 4.222 3.960 -0.000 0.000 0.212 123 G C 0.393 175.283 174.900 -0.017 0.000 1.181 123 G CA 0.161 45.249 45.100 -0.020 0.000 0.803 123 G HN 0.543 nan 8.290 nan 0.000 0.529 124 A N 0.026 122.835 122.820 -0.019 0.000 2.498 124 A HA 0.335 4.654 4.320 -0.000 0.000 0.239 124 A C 1.138 178.716 177.584 -0.010 0.000 1.068 124 A CA 0.131 52.160 52.037 -0.013 0.000 0.766 124 A CB 0.505 19.497 19.000 -0.013 0.000 1.003 124 A HN 0.417 nan 8.150 nan 0.000 0.497 125 E N 0.549 120.744 120.200 -0.007 0.000 2.060 125 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 125 E C 0.006 176.603 176.600 -0.005 0.000 0.974 125 E CA 0.596 56.992 56.400 -0.007 0.000 0.808 125 E CB 0.165 29.861 29.700 -0.006 0.000 0.768 125 E HN 0.800 nan 8.360 nan 0.000 0.453 126 D N -0.336 120.062 120.400 -0.004 0.000 2.592 126 D HA 0.174 4.814 4.640 -0.000 0.000 0.259 126 D C -0.359 175.944 176.300 0.005 0.000 1.144 126 D CA -0.289 53.710 54.000 -0.002 0.000 1.080 126 D CB 1.562 42.358 40.800 -0.007 0.000 1.225 126 D HN -0.026 nan 8.370 nan 0.000 0.619 127 S N -0.543 115.165 115.700 0.014 0.000 2.669 127 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 127 S C 1.259 175.889 174.600 0.049 0.000 1.225 127 S CA -0.611 57.613 58.200 0.040 0.000 0.991 127 S CB 0.719 63.947 63.200 0.048 0.000 0.987 127 S HN 0.479 nan 8.310 nan 0.000 0.552 128 F N 2.079 121.985 119.950 -0.074 0.000 2.095 128 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 128 F C 2.681 178.389 175.800 -0.154 0.000 1.104 128 F CA 2.403 60.333 58.000 -0.117 0.000 1.232 128 F CB -0.838 38.070 39.000 -0.152 0.000 0.987 128 F HN 0.769 nan 8.300 nan 0.000 0.475 129 S N -0.038 115.697 115.700 0.059 0.000 2.348 129 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 129 S C 2.249 176.804 174.600 -0.075 0.000 1.033 129 S CA 1.440 59.588 58.200 -0.087 0.000 1.010 129 S CB -1.431 61.851 63.200 0.137 0.000 0.891 129 S HN 0.565 nan 8.310 nan 0.000 0.442 130 S N 1.617 117.307 115.700 -0.017 0.000 2.368 130 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 130 S C 1.961 176.529 174.600 -0.054 0.000 1.030 130 S CA 1.561 59.751 58.200 -0.017 0.000 0.999 130 S CB -1.664 61.538 63.200 0.004 0.000 0.844 130 S HN 0.582 nan 8.310 nan 0.000 0.459 131 T N 2.012 116.520 114.554 -0.076 0.000 2.708 131 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 131 T C 1.327 175.999 174.700 -0.046 0.000 1.037 131 T CA 1.548 63.610 62.100 -0.063 0.000 1.146 131 T CB -0.647 68.174 68.868 -0.079 0.000 0.865 131 T HN 0.484 nan 8.240 nan 0.000 0.435 132 F N 2.138 121.889 119.950 -0.332 0.000 2.171 132 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 132 F C 2.151 177.893 175.800 -0.097 0.000 1.090 132 F CA 1.311 59.103 58.000 -0.347 0.000 1.293 132 F CB -0.315 38.204 39.000 -0.802 0.000 1.013 132 F HN 0.214 nan 8.300 nan 0.000 0.486 133 E N -0.029 119.924 120.200 -0.412 0.000 2.158 133 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 133 E C 2.046 178.551 176.600 -0.160 0.000 0.982 133 E CA 0.939 57.153 56.400 -0.311 0.000 0.823 133 E CB -0.068 29.605 29.700 -0.044 0.000 0.766 133 E HN 0.466 nan 8.360 nan 0.000 0.468 134 K N 0.821 121.156 120.400 -0.109 0.000 2.116 134 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 134 K C 1.926 178.469 176.600 -0.095 0.000 1.052 134 K CA 0.786 57.028 56.287 -0.075 0.000 0.952 134 K CB 0.155 32.626 32.500 -0.049 0.000 0.729 134 K HN -0.073 nan 8.250 nan 0.000 0.446 135 K N -0.822 119.516 120.400 -0.104 0.000 2.334 135 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 135 K C 1.049 177.450 176.600 -0.332 0.000 1.045 135 K CA 0.754 56.919 56.287 -0.204 0.000 1.004 135 K CB 0.393 32.741 32.500 -0.253 0.000 0.837 135 K HN 0.108 nan 8.250 nan 0.000 0.510 136 Y N -1.726 118.438 120.300 -0.227 0.000 2.886 136 Y HA 0.067 4.617 4.550 -0.000 0.000 0.244 136 Y C 1.777 177.547 175.900 -0.217 0.000 1.017 136 Y CA -0.522 57.480 58.100 -0.164 0.000 1.389 136 Y CB -0.553 37.811 38.460 -0.161 0.000 1.477 136 Y HN -0.177 nan 8.280 nan 0.000 0.466 137 F N 0.735 120.188 119.950 -0.830 0.000 2.184 137 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 137 F C 2.285 177.910 175.800 -0.290 0.000 1.076 137 F CA 1.001 58.430 58.000 -0.953 0.000 1.295 137 F CB -0.635 37.740 39.000 -1.040 0.000 1.026 137 F HN -0.073 nan 8.300 nan 0.000 0.494 138 V N 0.177 119.979 119.914 -0.188 0.000 3.026 138 V HA -0.176 3.944 4.120 -0.000 0.000 0.265 138 V C 0.849 176.903 176.094 -0.067 0.000 1.121 138 V CA 1.186 63.392 62.300 -0.157 0.000 1.142 138 V CB -0.864 30.898 31.823 -0.101 0.000 0.730 138 V HN 0.204 nan 8.190 nan 0.000 0.503 139 D N -0.212 120.225 120.400 0.060 0.000 2.414 139 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 139 D C -1.596 174.762 176.300 0.096 0.000 1.129 139 D CA -1.540 52.530 54.000 0.117 0.000 0.885 139 D CB 1.742 42.686 40.800 0.240 0.000 1.198 139 D HN 0.143 nan 8.370 nan 0.000 0.437 140 P HA -0.079 nan 4.420 nan 0.000 0.222 140 P C 1.148 178.439 177.300 -0.016 0.000 1.147 140 P CA 0.847 63.943 63.100 -0.007 0.000 0.790 140 P CB 0.026 31.713 31.700 -0.021 0.000 0.780 141 I N -5.075 115.463 120.570 -0.054 0.000 2.756 141 I HA -0.069 4.101 4.170 -0.000 0.000 0.262 141 I C 0.651 176.670 176.117 -0.164 0.000 1.225 141 I CA 0.721 61.934 61.300 -0.145 0.000 1.472 141 I CB -1.591 36.254 38.000 -0.258 0.000 1.094 141 I HN -0.256 nan 8.210 nan 0.000 0.454 142 F N 2.907 122.860 119.950 0.004 0.000 2.444 142 F HA 0.287 4.814 4.527 -0.000 0.000 0.360 142 F C 0.564 176.340 175.800 -0.038 0.000 1.106 142 F CA -0.739 57.281 58.000 0.033 0.000 1.170 142 F CB 0.518 39.516 39.000 -0.004 0.000 1.113 142 F HN -0.052 nan 8.300 nan 0.000 0.521 143 L N 6.032 127.388 121.223 0.221 0.000 2.462 143 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 143 L C 0.547 177.493 176.870 0.126 0.000 1.166 143 L CA 0.003 54.917 54.840 0.125 0.000 0.880 143 L CB 0.759 42.886 42.059 0.113 0.000 1.142 143 L HN 0.628 nan 8.230 nan 0.000 0.473 144 K N 2.916 123.339 120.400 0.038 0.000 2.358 144 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 144 K C 0.428 177.066 176.600 0.062 0.000 1.025 144 K CA 0.027 56.330 56.287 0.026 0.000 1.104 144 K CB 0.119 32.580 32.500 -0.066 0.000 0.855 144 K HN 0.534 nan 8.250 nan 0.000 0.531 145 T N 2.002 116.588 114.554 0.053 0.000 2.910 145 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 145 T C 0.459 175.182 174.700 0.039 0.000 1.015 145 T CA -0.035 62.090 62.100 0.043 0.000 1.094 145 T CB 1.518 70.405 68.868 0.032 0.000 0.968 145 T HN 0.097 nan 8.240 nan 0.000 0.521 146 E N 0.138 120.360 120.200 0.038 0.000 2.586 146 E HA 0.674 5.024 4.350 -0.000 0.000 0.232 146 E C 0.719 177.338 176.600 0.032 0.000 0.854 146 E CA -0.860 55.556 56.400 0.027 0.000 0.938 146 E CB 1.068 30.804 29.700 0.060 0.000 1.518 146 E HN 0.817 nan 8.360 nan 0.000 0.400 147 G N 1.324 110.159 108.800 0.058 0.000 2.512 147 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.240 147 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.240 147 G C -0.439 174.533 174.900 0.120 0.000 1.246 147 G CA -0.026 45.123 45.100 0.082 0.000 0.919 147 G HN 0.565 nan 8.290 nan 0.000 0.577 148 N N 0.832 119.605 118.700 0.123 0.000 2.868 148 N HA 0.361 5.101 4.740 -0.000 0.000 0.252 148 N C 0.570 176.174 175.510 0.158 0.000 1.130 148 N CA -0.461 52.693 53.050 0.173 0.000 1.026 148 N CB -0.240 38.324 38.487 0.128 0.000 1.335 148 N HN 0.454 nan 8.380 nan 0.000 0.516 149 I N 3.137 123.801 120.570 0.158 0.000 2.821 149 I HA -0.140 4.030 4.170 -0.000 0.000 0.294 149 I C 0.699 176.913 176.117 0.162 0.000 1.210 149 I CA 0.520 61.888 61.300 0.114 0.000 1.430 149 I CB 0.176 38.191 38.000 0.024 0.000 1.356 149 I HN 0.182 nan 8.210 nan 0.000 0.563 150 K N 5.675 126.144 120.400 0.116 0.000 2.118 150 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 150 K C 0.711 177.373 176.600 0.103 0.000 1.000 150 K CA -0.716 55.638 56.287 0.112 0.000 0.929 150 K CB 1.146 33.695 32.500 0.082 0.000 1.021 150 K HN 0.406 nan 8.250 nan 0.000 0.463 151 L N 2.491 123.774 121.223 0.100 0.000 2.127 151 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 151 L C 1.781 178.677 176.870 0.043 0.000 1.089 151 L CA 2.251 57.134 54.840 0.072 0.000 0.757 151 L CB -0.959 41.137 42.059 0.061 0.000 0.899 151 L HN 0.887 nan 8.230 nan 0.000 0.434 152 G N -1.007 107.818 108.800 0.043 0.000 2.421 152 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 152 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 152 G C 1.151 176.066 174.900 0.025 0.000 1.171 152 G CA 0.844 45.961 45.100 0.028 0.000 0.775 152 G HN 0.465 nan 8.290 nan 0.000 0.543 153 D N 0.647 121.068 120.400 0.034 0.000 2.348 153 D HA 0.140 4.780 4.640 -0.000 0.000 0.216 153 D C 2.358 178.676 176.300 0.031 0.000 0.970 153 D CA 0.867 54.886 54.000 0.030 0.000 0.889 153 D CB -0.008 40.814 40.800 0.036 0.000 0.912 153 D HN 0.365 nan 8.370 nan 0.000 0.524 154 A N 0.392 123.234 122.820 0.036 0.000 2.169 154 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 154 A C 0.964 178.558 177.584 0.017 0.000 1.168 154 A CA -0.202 51.858 52.037 0.038 0.000 0.813 154 A CB 0.023 19.059 19.000 0.061 0.000 0.861 154 A HN 0.039 nan 8.150 nan 0.000 0.481 155 R N -0.248 120.254 120.500 0.002 0.000 2.480 155 R HA 0.329 4.669 4.340 -0.000 0.000 0.303 155 R C 1.182 177.468 176.300 -0.023 0.000 0.985 155 R CA 0.670 56.759 56.100 -0.018 0.000 1.051 155 R CB -0.120 30.164 30.300 -0.026 0.000 0.935 155 R HN 0.632 nan 8.270 nan 0.000 0.410 156 G N 1.730 110.511 108.800 -0.032 0.000 2.199 156 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 156 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 156 G C 0.064 174.939 174.900 -0.041 0.000 0.982 156 G CA 0.090 45.165 45.100 -0.042 0.000 0.632 156 G HN 0.474 nan 8.290 nan 0.000 0.529 157 K N -0.224 120.161 120.400 -0.025 0.000 2.280 157 K HA 0.750 5.070 4.320 -0.000 0.000 0.234 157 K C -0.073 176.513 176.600 -0.024 0.000 1.028 157 K CA -0.894 55.373 56.287 -0.032 0.000 0.882 157 K CB 1.718 34.220 32.500 0.003 0.000 1.194 157 K HN 0.187 nan 8.250 nan 0.000 0.458 158 I N 1.778 122.312 120.570 -0.059 0.000 2.339 158 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 158 I C -0.395 175.828 176.117 0.177 0.000 0.994 158 I CA -1.043 60.249 61.300 -0.014 0.000 1.191 158 I CB 1.710 39.551 38.000 -0.263 0.000 1.343 158 I HN 0.038 nan 8.210 nan 0.000 0.458 159 V N 7.203 127.250 119.914 0.221 0.000 2.432 159 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 159 V C 0.203 176.521 176.094 0.373 0.000 1.043 159 V CA -0.539 61.924 62.300 0.271 0.000 0.925 159 V CB 1.729 33.674 31.823 0.203 0.000 0.985 159 V HN 0.520 nan 8.190 nan 0.000 0.466 160 L N 6.052 127.531 121.223 0.426 0.000 2.292 160 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 160 L C -0.606 176.468 176.870 0.341 0.000 1.065 160 L CA -0.452 54.630 54.840 0.403 0.000 0.806 160 L CB 1.388 43.678 42.059 0.385 0.000 1.175 160 L HN 0.606 nan 8.230 nan 0.000 0.431 161 L N 5.866 127.285 121.223 0.328 0.000 2.295 161 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 161 L C -0.390 176.549 176.870 0.116 0.000 1.018 161 L CA -0.648 54.407 54.840 0.358 0.000 0.841 161 L CB 0.813 43.132 42.059 0.433 0.000 1.218 161 L HN 0.600 nan 8.230 nan 0.000 0.424 162 K N 5.071 125.458 120.400 -0.022 0.000 2.379 162 K HA 0.247 4.567 4.320 -0.000 0.000 0.284 162 K C 0.046 176.422 176.600 -0.374 0.000 1.044 162 K CA 0.013 56.096 56.287 -0.341 0.000 0.974 162 K CB 0.786 32.923 32.500 -0.605 0.000 0.962 162 K HN 0.561 nan 8.250 nan 0.000 0.474 163 R N 2.837 123.130 120.500 -0.345 0.000 2.690 163 R HA 0.108 4.448 4.340 -0.000 0.000 0.419 163 R C -1.087 175.065 176.300 -0.246 0.000 1.090 163 R CA -0.414 55.465 56.100 -0.367 0.000 1.064 163 R CB 0.347 30.392 30.300 -0.426 0.000 1.391 163 R HN 0.593 nan 8.270 nan 0.000 0.586 164 Y N -3.266 116.912 120.300 -0.204 0.000 2.524 164 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 164 Y C -0.467 175.379 175.900 -0.089 0.000 1.005 164 Y CA -1.339 56.663 58.100 -0.163 0.000 1.025 164 Y CB 1.348 39.768 38.460 -0.068 0.000 1.275 164 Y HN -0.244 nan 8.280 nan 0.000 0.460 165 S N 0.646 116.409 115.700 0.105 0.000 2.617 165 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 165 S C 0.764 175.471 174.600 0.178 0.000 1.189 165 S CA 0.228 58.468 58.200 0.067 0.000 1.036 165 S CB 0.547 63.760 63.200 0.021 0.000 1.014 165 S HN 1.997 nan 8.310 nan 0.000 0.522 166 G N 1.573 110.445 108.800 0.120 0.000 2.131 166 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.223 166 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.223 166 G C 0.140 175.147 174.900 0.179 0.000 0.990 166 G CA 0.292 45.473 45.100 0.135 0.000 0.671 166 G HN 0.999 nan 8.290 nan 0.000 0.521 167 S N -0.463 115.352 115.700 0.193 0.000 2.572 167 S HA 0.520 4.990 4.470 -0.000 0.000 0.279 167 S C 1.211 175.891 174.600 0.134 0.000 1.341 167 S CA 0.494 58.827 58.200 0.221 0.000 1.043 167 S CB 0.528 63.802 63.200 0.123 0.000 0.887 167 S HN 0.336 nan 8.310 nan 0.000 0.516 168 N N 1.264 120.047 118.700 0.139 0.000 2.113 168 N HA 0.138 4.877 4.740 -0.000 0.000 0.223 168 N C -1.065 174.521 175.510 0.127 0.000 1.310 168 N CA -0.075 53.040 53.050 0.108 0.000 0.896 168 N CB 0.619 39.157 38.487 0.086 0.000 1.097 168 N HN 0.572 nan 8.380 nan 0.000 0.507 169 E N 1.823 122.133 120.200 0.184 0.000 2.133 169 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 169 E C -2.376 174.418 176.600 0.323 0.000 0.930 169 E CA -1.881 54.676 56.400 0.262 0.000 0.770 169 E CB 1.894 31.847 29.700 0.422 0.000 1.104 169 E HN 0.027 nan 8.360 nan 0.000 0.403 170 P HA 0.289 nan 4.420 nan 0.000 0.270 170 P C -0.325 177.166 177.300 0.317 0.000 1.223 170 P CA 0.108 63.331 63.100 0.205 0.000 0.785 170 P CB 0.623 32.397 31.700 0.123 0.000 0.923 171 G N -0.429 108.533 108.800 0.270 0.000 2.634 171 G HA2 0.497 4.457 3.960 -0.000 0.000 0.568 171 G HA3 0.497 4.457 3.960 -0.000 0.000 0.568 171 G C -0.180 174.895 174.900 0.291 0.000 1.495 171 G CA 0.225 45.532 45.100 0.346 0.000 0.903 171 G HN 0.848 nan 8.290 nan 0.000 0.646 172 G N 0.539 109.432 108.800 0.155 0.000 2.598 172 G HA2 0.099 4.059 3.960 -0.000 0.000 0.244 172 G HA3 0.099 4.059 3.960 -0.000 0.000 0.244 172 G C -0.163 174.684 174.900 -0.089 0.000 1.302 172 G CA 0.344 45.447 45.100 0.006 0.000 0.903 172 G HN 1.797 nan 8.290 nan 0.000 0.575 173 Y N 2.359 122.791 120.300 0.221 0.000 2.327 173 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 173 Y C 1.430 177.426 175.900 0.160 0.000 1.035 173 Y CA -0.555 57.679 58.100 0.224 0.000 1.165 173 Y CB 0.584 39.234 38.460 0.316 0.000 1.181 173 Y HN 0.497 nan 8.280 nan 0.000 0.494 174 N N 1.899 120.778 118.700 0.298 0.000 2.415 174 N HA -0.070 4.670 4.740 -0.000 0.000 0.248 174 N C -0.433 175.172 175.510 0.158 0.000 1.271 174 N CA -0.279 52.872 53.050 0.169 0.000 0.913 174 N CB 0.514 39.104 38.487 0.172 0.000 1.129 174 N HN 0.583 nan 8.380 nan 0.000 0.444 175 N N 0.338 119.019 118.700 -0.032 0.000 2.530 175 N HA 0.210 4.950 4.740 -0.000 0.000 0.273 175 N C -1.307 174.215 175.510 0.020 0.000 1.173 175 N CA -0.115 52.825 53.050 -0.183 0.000 0.967 175 N CB 0.280 38.612 38.487 -0.258 0.000 1.109 175 N HN 0.382 nan 8.380 nan 0.000 0.453 176 F N 1.548 121.593 119.950 0.159 0.000 2.691 176 F HA 0.434 4.961 4.527 -0.000 0.000 0.334 176 F C 1.125 177.079 175.800 0.258 0.000 1.107 176 F CA -1.165 56.950 58.000 0.193 0.000 0.991 176 F CB -0.082 39.040 39.000 0.205 0.000 1.400 176 F HN 0.324 nan 8.300 nan 0.000 0.503 177 Y N 1.091 121.592 120.300 0.336 0.000 1.911 177 Y HA -0.306 4.244 4.550 -0.000 0.000 0.244 177 Y C 1.011 176.984 175.900 0.122 0.000 1.139 177 Y CA 2.207 60.394 58.100 0.146 0.000 1.070 177 Y CB -0.564 37.931 38.460 0.057 0.000 0.919 177 Y HN 0.658 nan 8.280 nan 0.000 0.497 178 W N 2.088 123.084 121.300 -0.507 0.000 4.918 178 W HA -0.161 4.499 4.660 -0.000 0.000 0.433 178 W C -2.479 173.417 176.519 -1.037 0.000 1.739 178 W CA -0.103 56.726 57.345 -0.861 0.000 0.835 178 W CB -1.524 27.811 29.460 -0.208 0.000 2.928 178 W HN 0.237 nan 8.180 nan 0.000 1.090 179 P HA 0.064 nan 4.420 nan 0.000 0.272 179 P C -0.045 177.121 177.300 -0.222 0.000 1.230 179 P CA 0.123 62.759 63.100 -0.774 0.000 0.788 179 P CB 0.805 32.006 31.700 -0.831 0.000 0.949 180 D N 1.038 121.406 120.400 -0.055 0.000 2.389 180 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 180 D C 0.465 176.821 176.300 0.093 0.000 1.128 180 D CA 0.322 54.383 54.000 0.102 0.000 0.884 180 D CB -0.245 40.615 40.800 0.101 0.000 1.194 180 D HN 0.341 nan 8.370 nan 0.000 0.441 181 N N 2.174 120.992 118.700 0.198 0.000 2.629 181 N HA -0.268 4.472 4.740 -0.000 0.000 0.278 181 N C -1.443 174.053 175.510 -0.023 0.000 1.102 181 N CA 1.664 54.687 53.050 -0.045 0.000 0.759 181 N CB -0.622 37.616 38.487 -0.415 0.000 0.911 181 N HN 0.674 nan 8.380 nan 0.000 0.553 182 E N -2.538 117.705 120.200 0.072 0.000 2.429 182 E HA 0.378 4.728 4.350 -0.000 0.000 0.277 182 E C -1.147 175.542 176.600 0.148 0.000 1.130 182 E CA -0.809 55.635 56.400 0.074 0.000 0.875 182 E CB 0.152 29.888 29.700 0.059 0.000 1.443 182 E HN 0.218 nan 8.360 nan 0.000 0.444 183 T N -0.612 113.999 114.554 0.094 0.000 2.824 183 T HA 0.764 5.114 4.350 -0.000 0.000 0.280 183 T C -0.484 174.267 174.700 0.084 0.000 0.995 183 T CA -0.522 61.577 62.100 -0.002 0.000 1.009 183 T CB 0.408 69.240 68.868 -0.059 0.000 0.955 183 T HN 0.560 nan 8.240 nan 0.000 0.452 184 F N -0.930 118.945 119.950 -0.125 0.000 2.789 184 F HA 0.864 5.391 4.527 -0.000 0.000 0.319 184 F C -1.133 174.594 175.800 -0.122 0.000 1.168 184 F CA -1.179 56.756 58.000 -0.107 0.000 0.934 184 F CB 1.078 39.997 39.000 -0.136 0.000 1.375 184 F HN 0.604 nan 8.300 nan 0.000 0.480 185 T N 0.476 115.080 114.554 0.084 0.000 2.952 185 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 185 T C -0.903 173.833 174.700 0.059 0.000 1.064 185 T CA -0.432 61.633 62.100 -0.058 0.000 1.008 185 T CB 1.854 70.694 68.868 -0.047 0.000 1.078 185 T HN 1.077 nan 8.240 nan 0.000 0.459 186 T N -1.232 113.271 114.554 -0.084 0.000 2.645 186 T HA 0.784 5.134 4.350 -0.000 0.000 0.300 186 T C -0.737 173.821 174.700 -0.236 0.000 1.210 186 T CA -0.983 61.082 62.100 -0.059 0.000 1.034 186 T CB 1.318 70.244 68.868 0.097 0.000 1.537 186 T HN 0.669 nan 8.240 nan 0.000 0.492 187 T N -0.735 113.721 114.554 -0.162 0.000 2.856 187 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 187 T C 1.018 175.630 174.700 -0.147 0.000 1.008 187 T CA -0.632 61.356 62.100 -0.187 0.000 0.997 187 T CB 1.513 70.326 68.868 -0.092 0.000 0.992 187 T HN 0.506 nan 8.240 nan 0.000 0.454 188 V N 1.976 121.799 119.914 -0.151 0.000 2.436 188 V HA 0.217 4.337 4.120 -0.000 0.000 0.240 188 V C 0.699 176.854 176.094 0.102 0.000 1.040 188 V CA 0.579 62.900 62.300 0.034 0.000 1.052 188 V CB -1.056 30.811 31.823 0.072 0.000 0.707 188 V HN 0.871 nan 8.190 nan 0.000 0.469 189 N N -1.095 117.636 118.700 0.051 0.000 3.278 189 N HA 0.258 4.998 4.740 -0.000 0.000 0.307 189 N C 0.763 176.286 175.510 0.022 0.000 1.551 189 N CA -0.242 52.843 53.050 0.059 0.000 0.794 189 N CB 0.843 39.382 38.487 0.087 0.000 1.770 189 N HN 0.220 nan 8.380 nan 0.000 0.612 190 Q N 0.032 119.848 119.800 0.028 0.000 2.124 190 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 190 Q C -0.226 175.777 176.000 0.005 0.000 0.977 190 Q CA 1.623 57.434 55.803 0.014 0.000 0.850 190 Q CB -0.594 28.157 28.738 0.022 0.000 0.901 190 Q HN 0.573 nan 8.270 nan 0.000 0.429 191 N N 0.778 119.487 118.700 0.016 0.000 2.558 191 N HA 0.477 5.217 4.740 -0.000 0.000 0.281 191 N C -0.880 174.629 175.510 -0.000 0.000 1.219 191 N CA 0.138 53.196 53.050 0.013 0.000 0.942 191 N CB 1.319 39.825 38.487 0.032 0.000 1.241 191 N HN 0.401 nan 8.380 nan 0.000 0.511 192 A N -0.281 122.514 122.820 -0.041 0.000 2.608 192 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 192 A C -1.736 175.715 177.584 -0.222 0.000 1.066 192 A CA -0.801 51.172 52.037 -0.107 0.000 0.676 192 A CB 1.325 20.296 19.000 -0.050 0.000 1.277 192 A HN 0.181 nan 8.150 nan 0.000 0.413 193 N N -0.716 117.739 118.700 -0.409 0.000 2.329 193 N HA 0.736 5.476 4.740 -0.000 0.000 0.282 193 N C -1.662 173.283 175.510 -0.942 0.000 1.198 193 N CA -0.178 52.488 53.050 -0.640 0.000 0.790 193 N CB 2.324 40.365 38.487 -0.743 0.000 1.579 193 N HN 0.699 nan 8.380 nan 0.000 0.475 194 V N 0.343 119.729 119.914 -0.880 0.000 2.709 194 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 194 V C -0.359 175.334 176.094 -0.668 0.000 1.062 194 V CA -0.651 61.139 62.300 -0.850 0.000 0.901 194 V CB 1.862 33.118 31.823 -0.945 0.000 1.003 194 V HN 0.637 nan 8.190 nan 0.000 0.425 195 T N 3.366 117.575 114.554 -0.575 0.000 2.847 195 T HA 0.635 4.984 4.350 -0.000 0.000 0.291 195 T C -0.639 173.748 174.700 -0.521 0.000 0.998 195 T CA -0.339 61.492 62.100 -0.448 0.000 0.967 195 T CB 1.474 70.218 68.868 -0.207 0.000 0.954 195 T HN 0.463 nan 8.240 nan 0.000 0.441 196 V N 3.859 123.253 119.914 -0.867 0.000 2.604 196 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 196 V C -0.309 175.438 176.094 -0.578 0.000 1.043 196 V CA -0.884 60.950 62.300 -0.776 0.000 0.888 196 V CB 2.011 33.095 31.823 -1.232 0.000 0.995 196 V HN 0.681 nan 8.190 nan 0.000 0.429 197 Q N 3.313 123.007 119.800 -0.176 0.000 2.425 197 Q HA 0.323 4.663 4.340 -0.000 0.000 0.254 197 Q C -1.367 174.703 176.000 0.116 0.000 1.032 197 Q CA -0.166 55.609 55.803 -0.048 0.000 0.798 197 Q CB 1.404 30.135 28.738 -0.011 0.000 1.210 197 Q HN 0.836 nan 8.270 nan 0.000 0.491 198 D N 3.746 124.197 120.400 0.084 0.000 2.886 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.355 198 D C -0.832 175.554 176.300 0.143 0.000 1.274 198 D CA -0.193 53.877 54.000 0.116 0.000 0.836 198 D CB 0.264 41.159 40.800 0.159 0.000 1.109 198 D HN 0.297 nan 8.370 nan 0.000 0.488 199 K N 2.018 122.458 120.400 0.068 0.000 2.222 199 K HA 0.147 4.467 4.320 -0.000 0.000 0.243 199 K C -0.289 176.287 176.600 -0.040 0.000 1.160 199 K CA -0.646 55.626 56.287 -0.026 0.000 1.090 199 K CB 0.026 32.489 32.500 -0.062 0.000 1.694 199 K HN 0.317 nan 8.250 nan 0.000 0.361 200 Y N -0.496 119.790 120.300 -0.022 0.000 2.316 200 Y HA 0.217 4.767 4.550 -0.000 0.000 0.324 200 Y C 0.257 176.165 175.900 0.014 0.000 1.267 200 Y CA -1.608 56.483 58.100 -0.016 0.000 1.311 200 Y CB 0.638 39.096 38.460 -0.004 0.000 1.267 200 Y HN 0.382 nan 8.280 nan 0.000 0.516 201 K N 1.063 121.447 120.400 -0.026 0.000 4.868 201 K HA -0.062 4.258 4.320 -0.000 0.000 0.324 201 K C -1.939 174.567 176.600 -0.156 0.000 0.971 201 K CA 0.600 56.840 56.287 -0.078 0.000 1.034 201 K CB -0.960 31.460 32.500 -0.133 0.000 1.672 201 K HN 0.806 nan 8.250 nan 0.000 0.426 202 V N 1.573 121.427 119.914 -0.101 0.000 3.282 202 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 202 V C -0.654 175.383 176.094 -0.096 0.000 1.451 202 V CA -0.133 62.105 62.300 -0.103 0.000 1.062 202 V CB 2.187 33.931 31.823 -0.132 0.000 1.128 202 V HN 0.696 nan 8.190 nan 0.000 0.456 203 S N 1.976 117.637 115.700 -0.065 0.000 2.579 203 S HA 0.152 4.622 4.470 -0.000 0.000 0.275 203 S C 0.774 175.322 174.600 -0.087 0.000 1.345 203 S CA 0.737 58.918 58.200 -0.032 0.000 1.031 203 S CB 0.453 63.655 63.200 0.004 0.000 0.892 203 S HN 1.025 nan 8.310 nan 0.000 0.529 204 Y N 1.847 122.039 120.300 -0.181 0.000 2.165 204 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 204 Y C 1.817 177.628 175.900 -0.150 0.000 1.155 204 Y CA 2.496 60.464 58.100 -0.221 0.000 1.164 204 Y CB -0.467 37.919 38.460 -0.123 0.000 0.978 204 Y HN 0.762 nan 8.280 nan 0.000 0.513 205 D N -0.002 120.454 120.400 0.093 0.000 2.097 205 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 205 D C 2.020 178.265 176.300 -0.092 0.000 0.989 205 D CA 1.709 55.719 54.000 0.017 0.000 0.827 205 D CB -0.398 40.426 40.800 0.041 0.000 0.966 205 D HN 0.602 nan 8.370 nan 0.000 0.456 206 E N 0.587 120.734 120.200 -0.088 0.000 2.106 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 206 E C 1.896 178.405 176.600 -0.152 0.000 0.984 206 E CA 0.888 57.227 56.400 -0.102 0.000 0.806 206 E CB 0.196 29.848 29.700 -0.079 0.000 0.750 206 E HN -0.098 nan 8.360 nan 0.000 0.458 207 K N 0.377 120.649 120.400 -0.213 0.000 1.985 207 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 207 K C 1.946 178.372 176.600 -0.290 0.000 1.047 207 K CA 1.698 57.830 56.287 -0.259 0.000 0.932 207 K CB -0.680 31.608 32.500 -0.352 0.000 0.716 207 K HN 0.042 nan 8.250 nan 0.000 0.439 208 V N 1.528 121.203 119.914 -0.399 0.000 2.332 208 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 208 V C 2.505 178.434 176.094 -0.276 0.000 1.055 208 V CA 2.261 64.335 62.300 -0.376 0.000 1.038 208 V CB -0.562 31.008 31.823 -0.422 0.000 0.651 208 V HN 0.451 nan 8.190 nan 0.000 0.450 209 K N -0.008 120.264 120.400 -0.213 0.000 2.097 209 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 209 K C 2.354 178.858 176.600 -0.160 0.000 1.049 209 K CA 1.684 57.870 56.287 -0.169 0.000 0.933 209 K CB -0.156 32.274 32.500 -0.117 0.000 0.717 209 K HN 0.467 nan 8.250 nan 0.000 0.442 210 S N 1.208 116.819 115.700 -0.148 0.000 2.356 210 S HA -0.125 4.344 4.470 -0.000 0.000 0.223 210 S C 1.905 176.429 174.600 -0.126 0.000 1.032 210 S CA 1.442 59.571 58.200 -0.118 0.000 1.005 210 S CB -0.262 62.877 63.200 -0.102 0.000 0.867 210 S HN 0.271 nan 8.310 nan 0.000 0.449 211 I N 1.461 121.937 120.570 -0.156 0.000 2.099 211 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 211 I C 2.440 178.439 176.117 -0.197 0.000 1.066 211 I CA 1.399 62.606 61.300 -0.155 0.000 1.324 211 I CB -0.356 37.535 38.000 -0.181 0.000 1.037 211 I HN 0.217 nan 8.210 nan 0.000 0.401 212 K N 0.440 120.655 120.400 -0.307 0.000 2.057 212 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 212 K C 1.774 178.262 176.600 -0.187 0.000 1.049 212 K CA 1.685 57.720 56.287 -0.421 0.000 0.931 212 K CB -0.228 31.872 32.500 -0.666 0.000 0.714 212 K HN 0.265 nan 8.250 nan 0.000 0.440 213 D N 0.029 120.341 120.400 -0.146 0.000 2.117 213 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 213 D C 1.833 178.081 176.300 -0.086 0.000 0.987 213 D CA 1.317 55.263 54.000 -0.090 0.000 0.829 213 D CB -0.307 40.445 40.800 -0.081 0.000 0.961 213 D HN 0.124 nan 8.370 nan 0.000 0.460 214 T N 0.334 114.832 114.554 -0.094 0.000 2.857 214 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 214 T C 1.918 176.534 174.700 -0.140 0.000 1.048 214 T CA 0.611 62.656 62.100 -0.092 0.000 1.139 214 T CB -0.096 68.734 68.868 -0.062 0.000 0.874 214 T HN 0.116 nan 8.240 nan 0.000 0.455 215 M N 0.795 120.331 119.600 -0.107 0.000 2.296 215 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 215 M C 1.233 177.487 176.300 -0.077 0.000 1.064 215 M CA 1.311 56.561 55.300 -0.084 0.000 1.109 215 M CB 0.006 32.610 32.600 0.007 0.000 1.396 215 M HN 0.008 nan 8.290 nan 0.000 0.430 216 D N 0.037 120.408 120.400 -0.048 0.000 2.137 216 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 216 D C 1.793 178.012 176.300 -0.135 0.000 0.970 216 D CA 0.982 54.956 54.000 -0.044 0.000 0.837 216 D CB -0.260 40.538 40.800 -0.003 0.000 0.981 216 D HN 0.473 nan 8.370 nan 0.000 0.475 217 E N 0.187 120.279 120.200 -0.181 0.000 2.077 217 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 217 E C 1.964 178.291 176.600 -0.455 0.000 0.989 217 E CA 1.483 57.739 56.400 -0.240 0.000 0.800 217 E CB 0.080 29.672 29.700 -0.180 0.000 0.746 217 E HN 0.275 nan 8.360 nan 0.000 0.452 218 T N -0.892 113.247 114.554 -0.693 0.000 2.904 218 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 218 T C 1.968 176.418 174.700 -0.416 0.000 1.059 218 T CA 0.907 62.449 62.100 -0.929 0.000 1.137 218 T CB -0.095 68.178 68.868 -0.993 0.000 0.879 218 T HN 0.069 nan 8.240 nan 0.000 0.467 219 M N 1.305 120.746 119.600 -0.266 0.000 2.117 219 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 219 M C 1.787 178.009 176.300 -0.130 0.000 1.065 219 M CA 1.419 56.625 55.300 -0.156 0.000 1.114 219 M CB -0.299 32.234 32.600 -0.112 0.000 1.361 219 M HN 0.283 nan 8.290 nan 0.000 0.408 220 N N -0.192 118.426 118.700 -0.138 0.000 2.412 220 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 220 N C 0.439 175.893 175.510 -0.093 0.000 1.101 220 N CA 0.622 53.613 53.050 -0.098 0.000 0.881 220 N CB -0.225 38.211 38.487 -0.084 0.000 0.969 220 N HN 0.462 nan 8.380 nan 0.000 0.459 221 N N 0.558 119.179 118.700 -0.132 0.000 2.338 221 N HA 0.023 4.763 4.740 -0.000 0.000 0.251 221 N C 0.967 176.441 175.510 -0.060 0.000 1.199 221 N CA -0.089 52.908 53.050 -0.089 0.000 0.879 221 N CB 0.384 38.807 38.487 -0.105 0.000 1.159 221 N HN 0.042 nan 8.380 nan 0.000 0.514 222 S N 0.286 115.947 115.700 -0.065 0.000 2.400 222 S HA -0.108 4.362 4.470 -0.000 0.000 0.232 222 S C 1.222 175.830 174.600 0.012 0.000 1.025 222 S CA 0.982 59.163 58.200 -0.032 0.000 0.993 222 S CB -0.007 63.173 63.200 -0.032 0.000 0.808 222 S HN 0.255 nan 8.310 nan 0.000 0.478 223 E N 1.296 121.504 120.200 0.014 0.000 2.489 223 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 223 E C -0.287 176.339 176.600 0.043 0.000 1.057 223 E CA 0.086 56.503 56.400 0.029 0.000 0.866 223 E CB -0.317 29.396 29.700 0.020 0.000 0.916 223 E HN 0.552 nan 8.360 nan 0.000 0.500 224 D N 0.839 121.272 120.400 0.054 0.000 2.453 224 D HA 0.060 4.700 4.640 -0.000 0.000 0.223 224 D C 0.736 177.090 176.300 0.090 0.000 1.183 224 D CA -0.218 53.826 54.000 0.073 0.000 0.933 224 D CB 0.451 41.306 40.800 0.091 0.000 1.038 224 D HN -0.080 nan 8.370 nan 0.000 0.513 225 L N 2.934 124.201 121.223 0.073 0.000 2.465 225 L HA 0.046 4.385 4.340 -0.000 0.000 0.224 225 L C 1.457 178.364 176.870 0.061 0.000 1.145 225 L CA 0.780 55.665 54.840 0.076 0.000 0.834 225 L CB -0.440 41.663 42.059 0.074 0.000 0.944 225 L HN 0.270 nan 8.230 nan 0.000 0.451 226 N N -1.907 116.821 118.700 0.047 0.000 2.314 226 N HA 0.021 4.760 4.740 -0.000 0.000 0.200 226 N C -0.086 175.392 175.510 -0.054 0.000 1.135 226 N CA 0.007 53.061 53.050 0.007 0.000 0.835 226 N CB 0.021 38.511 38.487 0.004 0.000 0.989 226 N HN 0.352 nan 8.380 nan 0.000 0.478 227 H N 0.183 119.171 119.070 -0.136 0.000 2.547 227 H HA 0.373 4.929 4.556 -0.000 0.000 0.342 227 H C -1.013 174.056 175.328 -0.432 0.000 1.048 227 H CA -0.689 55.178 56.048 -0.302 0.000 1.204 227 H CB 0.918 30.504 29.762 -0.293 0.000 1.493 227 H HN -0.042 nan 8.280 nan 0.000 0.511 228 L N 5.757 126.681 121.223 -0.498 0.000 2.276 228 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 228 L C -1.124 175.368 176.870 -0.630 0.000 1.061 228 L CA -0.514 53.945 54.840 -0.634 0.000 0.807 228 L CB 0.375 41.979 42.059 -0.758 0.000 1.177 228 L HN 0.745 nan 8.230 nan 0.000 0.429 229 Y N 4.928 124.962 120.300 -0.444 0.000 2.338 229 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 229 Y C -0.128 175.589 175.900 -0.304 0.000 0.965 229 Y CA -0.468 57.452 58.100 -0.300 0.000 1.208 229 Y CB 1.397 39.726 38.460 -0.219 0.000 1.132 229 Y HN 0.334 nan 8.280 nan 0.000 0.469 230 I N 3.849 124.360 120.570 -0.099 0.000 2.362 230 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 230 I C -0.503 175.624 176.117 0.017 0.000 0.994 230 I CA -0.655 60.645 61.300 -0.001 0.000 1.158 230 I CB 1.273 39.309 38.000 0.060 0.000 1.315 230 I HN 0.537 nan 8.210 nan 0.000 0.451 231 N N 6.809 125.508 118.700 -0.001 0.000 2.569 231 N HA 0.354 5.094 4.740 -0.000 0.000 0.254 231 N C -1.350 174.151 175.510 -0.015 0.000 1.004 231 N CA -0.447 52.616 53.050 0.022 0.000 0.904 231 N CB 0.950 39.439 38.487 0.004 0.000 1.165 231 N HN 0.269 nan 8.380 nan 0.000 0.513 232 F N 1.230 121.211 119.950 0.052 0.000 2.421 232 F HA 0.145 4.672 4.527 -0.000 0.000 0.358 232 F C 2.059 177.855 175.800 -0.007 0.000 1.115 232 F CA -0.258 57.775 58.000 0.055 0.000 1.160 232 F CB 1.199 40.255 39.000 0.093 0.000 1.123 232 F HN 0.386 nan 8.300 nan 0.000 0.508 233 T N -1.852 112.770 114.554 0.113 0.000 3.107 233 T HA 0.054 4.404 4.350 -0.000 0.000 0.249 233 T C 0.635 175.355 174.700 0.034 0.000 1.096 233 T CA -0.054 62.067 62.100 0.035 0.000 1.012 233 T CB -0.443 68.432 68.868 0.012 0.000 0.977 233 T HN 0.407 nan 8.240 nan 0.000 0.527 234 S N 1.459 117.193 115.700 0.056 0.000 2.564 234 S HA 0.597 5.067 4.470 -0.000 0.000 0.278 234 S C -0.458 174.141 174.600 -0.002 0.000 1.333 234 S CA -0.887 57.309 58.200 -0.006 0.000 1.048 234 S CB 0.959 63.981 63.200 -0.298 0.000 0.900 234 S HN 0.437 nan 8.310 nan 0.000 0.505 235 L N 2.478 123.751 121.223 0.084 0.000 2.438 235 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 235 L C -0.680 176.382 176.870 0.320 0.000 0.972 235 L CA -0.370 54.518 54.840 0.080 0.000 0.831 235 L CB 2.237 44.167 42.059 -0.215 0.000 1.273 235 L HN 1.054 nan 8.230 nan 0.000 0.405 236 S N 2.019 117.913 115.700 0.323 0.000 2.500 236 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 236 S C -0.703 174.126 174.600 0.382 0.000 1.092 236 S CA -0.494 57.946 58.200 0.399 0.000 1.030 236 S CB 2.322 65.760 63.200 0.397 0.000 1.031 236 S HN 0.561 nan 8.310 nan 0.000 0.483 237 S N 0.795 116.706 115.700 0.353 0.000 3.341 237 S HA 0.750 5.220 4.470 -0.000 0.000 0.326 237 S C 0.121 174.783 174.600 0.103 0.000 1.178 237 S CA -0.471 57.894 58.200 0.275 0.000 1.002 237 S CB 0.159 63.578 63.200 0.365 0.000 1.385 237 S HN 1.176 nan 8.310 nan 0.000 0.710 238 G N 1.183 110.010 108.800 0.045 0.000 2.439 238 G HA2 0.473 4.433 3.960 -0.000 0.000 0.298 238 G HA3 0.473 4.433 3.960 -0.000 0.000 0.298 238 G C 0.568 175.122 174.900 -0.577 0.000 1.044 238 G CA 0.099 45.124 45.100 -0.124 0.000 1.168 238 G HN 0.698 nan 8.290 nan 0.000 0.433 239 G N 1.853 109.703 108.800 -1.583 0.000 2.421 239 G HA2 0.297 4.257 3.960 -0.000 0.000 0.238 239 G HA3 0.297 4.257 3.960 -0.000 0.000 0.238 239 G C 1.183 175.606 174.900 -0.796 0.000 1.544 239 G CA 1.158 45.427 45.100 -1.385 0.000 1.044 239 G HN 1.146 nan 8.290 nan 0.000 0.537 240 T N -1.729 112.453 114.554 -0.621 0.000 10.732 240 T HA -0.231 4.119 4.350 -0.000 0.000 0.396 240 T C 0.622 175.124 174.700 -0.329 0.000 1.605 240 T CA 2.226 64.186 62.100 -0.234 0.000 2.571 240 T CB -1.623 67.253 68.868 0.014 0.000 2.779 240 T HN 1.816 nan 8.240 nan 0.000 1.025 241 A N -0.903 121.679 122.820 -0.397 0.000 2.539 241 A HA 0.685 5.005 4.320 -0.000 0.000 0.272 241 A C -1.274 176.015 177.584 -0.491 0.000 1.286 241 A CA -0.692 51.053 52.037 -0.486 0.000 0.792 241 A CB 0.315 19.122 19.000 -0.322 0.000 1.355 241 A HN 0.394 nan 8.150 nan 0.000 0.472 242 W N 1.126 122.183 121.300 -0.405 0.000 1.371 242 W HA 0.273 4.933 4.660 -0.000 0.000 0.482 242 W C 0.512 176.588 176.519 -0.739 0.000 0.640 242 W CA 0.035 56.957 57.345 -0.706 0.000 2.164 242 W CB 0.178 28.956 29.460 -1.137 0.000 1.613 242 W HN 0.644 nan 8.180 nan 0.000 0.212 243 N N -0.005 118.550 118.700 -0.241 0.000 2.036 243 N HA -0.051 4.689 4.740 -0.000 0.000 0.228 243 N C 0.299 175.577 175.510 -0.387 0.000 1.368 243 N CA 0.066 52.888 53.050 -0.381 0.000 0.846 243 N CB 0.221 38.575 38.487 -0.222 0.000 1.145 243 N HN -0.002 nan 8.380 nan 0.000 0.502 244 S N -0.160 115.442 115.700 -0.164 0.000 2.584 244 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 244 S C -1.680 172.996 174.600 0.126 0.000 1.346 244 S CA -0.692 57.491 58.200 -0.027 0.000 1.018 244 S CB 1.224 64.468 63.200 0.074 0.000 0.899 244 S HN -0.070 nan 8.310 nan 0.000 0.542 245 P HA -0.090 nan 4.420 nan 0.000 0.221 245 P C 0.911 178.512 177.300 0.503 0.000 1.145 245 P CA 0.907 64.290 63.100 0.471 0.000 0.795 245 P CB -0.114 31.905 31.700 0.531 0.000 0.775 246 Y N -1.516 118.926 120.300 0.237 0.000 2.263 246 Y HA -0.200 4.350 4.550 -0.000 0.000 0.292 246 Y C 2.366 178.229 175.900 -0.062 0.000 1.130 246 Y CA 1.294 59.304 58.100 -0.151 0.000 1.179 246 Y CB -0.837 37.411 38.460 -0.354 0.000 0.998 246 Y HN -0.106 nan 8.280 nan 0.000 0.532 247 Y N -0.662 119.612 120.300 -0.043 0.000 2.163 247 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 247 Y C 2.006 177.846 175.900 -0.100 0.000 1.136 247 Y CA 1.937 59.913 58.100 -0.206 0.000 1.147 247 Y CB -0.987 37.433 38.460 -0.066 0.000 0.987 247 Y HN 0.134 nan 8.280 nan 0.000 0.509 248 Y N -0.251 120.099 120.300 0.083 0.000 2.145 248 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 248 Y C 2.717 178.593 175.900 -0.040 0.000 1.145 248 Y CA 1.021 59.187 58.100 0.110 0.000 1.148 248 Y CB -1.426 37.160 38.460 0.210 0.000 0.981 248 Y HN 0.217 nan 8.280 nan 0.000 0.507 249 A N -0.213 122.654 122.820 0.077 0.000 1.972 249 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 249 A C 2.435 179.662 177.584 -0.594 0.000 1.169 249 A CA 1.923 53.917 52.037 -0.072 0.000 0.635 249 A CB -1.087 18.032 19.000 0.198 0.000 0.810 249 A HN 0.500 nan 8.150 nan 0.000 0.446 250 S N -1.736 113.327 115.700 -1.061 0.000 2.442 250 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 250 S C 1.645 175.334 174.600 -1.518 0.000 1.007 250 S CA 1.430 58.402 58.200 -2.047 0.000 0.965 250 S CB -0.579 61.423 63.200 -1.997 0.000 0.773 250 S HN 0.591 nan 8.310 nan 0.000 0.504 251 Y N 0.803 120.711 120.300 -0.653 0.000 2.422 251 Y HA 0.452 5.002 4.550 -0.000 0.000 0.291 251 Y C 2.245 178.034 175.900 -0.185 0.000 1.144 251 Y CA -0.527 57.357 58.100 -0.360 0.000 1.208 251 Y CB -0.368 37.945 38.460 -0.245 0.000 1.195 251 Y HN 0.151 nan 8.280 nan 0.000 0.535 252 I N 0.377 120.964 120.570 0.030 0.000 2.208 252 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 252 I C 1.683 177.757 176.117 -0.073 0.000 1.097 252 I CA 1.326 62.602 61.300 -0.040 0.000 1.363 252 I CB -0.368 37.588 38.000 -0.074 0.000 1.051 252 I HN 0.288 nan 8.210 nan 0.000 0.413 253 N N 1.010 119.644 118.700 -0.111 0.000 2.039 253 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 253 N C -0.632 174.868 175.510 -0.018 0.000 1.044 253 N CA 1.560 54.594 53.050 -0.027 0.000 0.847 253 N CB -1.933 36.608 38.487 0.090 0.000 1.030 253 N HN 0.223 nan 8.380 nan 0.000 0.422 254 P HA -0.102 nan 4.420 nan 0.000 0.216 254 P C 1.336 178.637 177.300 0.001 0.000 1.150 254 P CA 1.236 64.333 63.100 -0.005 0.000 0.837 254 P CB 0.045 31.728 31.700 -0.028 0.000 0.786 255 E N 0.115 120.311 120.200 -0.007 0.000 2.038 255 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 255 E C 1.804 178.419 176.600 0.025 0.000 1.000 255 E CA 1.516 57.925 56.400 0.015 0.000 0.803 255 E CB -1.029 28.679 29.700 0.014 0.000 0.750 255 E HN 0.031 nan 8.360 nan 0.000 0.448 256 I N 0.761 121.328 120.570 -0.005 0.000 2.546 256 I HA -0.043 4.127 4.170 -0.000 0.000 0.255 256 I C 2.306 178.459 176.117 0.061 0.000 1.163 256 I CA 1.105 62.414 61.300 0.015 0.000 1.457 256 I CB -1.748 36.230 38.000 -0.035 0.000 1.092 256 I HN 0.198 nan 8.210 nan 0.000 0.434 257 A N 1.361 124.197 122.820 0.025 0.000 1.877 257 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 257 A C 2.191 179.787 177.584 0.019 0.000 1.186 257 A CA 1.689 53.728 52.037 0.004 0.000 0.620 257 A CB -0.657 18.333 19.000 -0.017 0.000 0.822 257 A HN 0.388 nan 8.150 nan 0.000 0.443 258 N N -1.497 117.226 118.700 0.038 0.000 2.084 258 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 258 N C 1.669 177.210 175.510 0.051 0.000 1.030 258 N CA 1.703 54.774 53.050 0.036 0.000 0.849 258 N CB -0.532 37.980 38.487 0.043 0.000 1.012 258 N HN 0.603 nan 8.380 nan 0.000 0.423 259 Y N 2.000 122.277 120.300 -0.037 0.000 2.114 259 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 259 Y C 2.310 178.183 175.900 -0.045 0.000 1.165 259 Y CA 1.514 59.589 58.100 -0.042 0.000 1.148 259 Y CB -0.416 38.016 38.460 -0.048 0.000 0.972 259 Y HN 0.020 nan 8.280 nan 0.000 0.504 260 I N -0.275 120.324 120.570 0.048 0.000 2.252 260 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 260 I C 2.513 178.579 176.117 -0.086 0.000 1.102 260 I CA 1.567 62.846 61.300 -0.035 0.000 1.385 260 I CB -0.437 37.567 38.000 0.006 0.000 1.064 260 I HN 0.136 nan 8.210 nan 0.000 0.414 261 K N 0.474 120.839 120.400 -0.058 0.000 2.009 261 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 261 K C 2.325 178.876 176.600 -0.081 0.000 1.049 261 K CA 1.451 57.703 56.287 -0.058 0.000 0.929 261 K CB 0.024 32.503 32.500 -0.036 0.000 0.714 261 K HN 0.209 nan 8.250 nan 0.000 0.440 262 Q N 0.613 120.350 119.800 -0.104 0.000 2.030 262 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 262 Q C 1.971 177.878 176.000 -0.155 0.000 0.986 262 Q CA 1.388 57.118 55.803 -0.121 0.000 0.843 262 Q CB -0.117 28.541 28.738 -0.134 0.000 0.904 262 Q HN 0.254 nan 8.270 nan 0.000 0.420 263 K N 0.706 120.965 120.400 -0.236 0.000 2.148 263 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 263 K C 0.590 177.104 176.600 -0.144 0.000 1.050 263 K CA 0.438 56.587 56.287 -0.231 0.000 0.942 263 K CB -0.425 31.867 32.500 -0.348 0.000 0.724 263 K HN 0.259 nan 8.250 nan 0.000 0.446 264 N N 0.830 119.459 118.700 -0.118 0.000 2.696 264 N HA -0.104 4.636 4.740 -0.000 0.000 0.256 264 N C -2.754 172.712 175.510 -0.072 0.000 1.031 264 N CA 0.110 53.113 53.050 -0.078 0.000 0.730 264 N CB -0.547 37.903 38.487 -0.063 0.000 0.894 264 N HN 0.116 nan 8.380 nan 0.000 0.544 265 P HA 0.370 nan 4.420 nan 0.000 0.278 265 P C 0.130 177.406 177.300 -0.040 0.000 1.266 265 P CA -0.243 62.818 63.100 -0.065 0.000 0.807 265 P CB 0.773 32.427 31.700 -0.076 0.000 1.094 266 A N 0.428 123.228 122.820 -0.033 0.000 2.195 266 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 266 A C 0.891 178.475 177.584 -0.000 0.000 1.165 266 A CA 0.564 52.594 52.037 -0.011 0.000 0.806 266 A CB -0.419 18.576 19.000 -0.008 0.000 0.847 266 A HN 0.542 nan 8.150 nan 0.000 0.482 267 R N -1.052 119.436 120.500 -0.020 0.000 2.560 267 R HA 0.362 4.702 4.340 -0.000 0.000 0.267 267 R C -0.369 175.903 176.300 -0.047 0.000 1.150 267 R CA 0.197 56.290 56.100 -0.012 0.000 0.997 267 R CB 1.551 31.842 30.300 -0.015 0.000 1.250 267 R HN 0.222 nan 8.270 nan 0.000 0.433 268 V N 1.077 120.982 119.914 -0.014 0.000 3.502 268 V HA 0.643 4.763 4.120 -0.000 0.000 0.288 268 V C 0.774 176.865 176.094 -0.005 0.000 1.461 268 V CA 0.690 62.974 62.300 -0.027 0.000 1.029 268 V CB -0.057 31.765 31.823 -0.003 0.000 0.843 268 V HN 1.138 nan 8.190 nan 0.000 0.438 269 G N 0.208 109.043 108.800 0.058 0.000 2.681 269 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 269 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 269 G C -0.901 174.197 174.900 0.329 0.000 1.353 269 G CA -0.114 45.065 45.100 0.131 0.000 0.872 269 G HN 0.579 nan 8.290 nan 0.000 0.557 270 W N 0.182 121.503 121.300 0.035 0.000 2.342 270 W HA 0.551 5.211 4.660 -0.000 0.000 0.310 270 W C 0.190 176.666 176.519 -0.072 0.000 1.128 270 W CA -1.105 56.238 57.345 -0.003 0.000 1.322 270 W CB 0.848 30.307 29.460 -0.002 0.000 1.251 270 W HN 0.416 nan 8.180 nan 0.000 0.439 271 V N 6.802 126.786 119.914 0.116 0.000 2.294 271 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 271 V C -0.046 176.008 176.094 -0.067 0.000 1.027 271 V CA -0.816 61.486 62.300 0.003 0.000 0.823 271 V CB 0.340 32.170 31.823 0.013 0.000 1.030 271 V HN 0.135 nan 8.190 nan 0.000 0.457 272 I N 6.018 126.471 120.570 -0.195 0.000 2.301 272 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 272 I C 0.543 176.635 176.117 -0.042 0.000 1.046 272 I CA 0.328 61.497 61.300 -0.217 0.000 1.282 272 I CB 1.002 38.651 38.000 -0.584 0.000 1.409 272 I HN 0.757 nan 8.210 nan 0.000 0.484 273 Q N 4.004 123.829 119.800 0.041 0.000 2.306 273 Q HA 0.743 5.083 4.340 -0.000 0.000 0.269 273 Q C -0.720 175.390 176.000 0.183 0.000 1.053 273 Q CA -0.974 54.900 55.803 0.118 0.000 0.879 273 Q CB 1.639 30.456 28.738 0.132 0.000 1.344 273 Q HN 0.471 nan 8.270 nan 0.000 0.464 274 S N -0.320 115.513 115.700 0.221 0.000 2.713 274 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 274 S C -1.141 173.637 174.600 0.298 0.000 1.161 274 S CA -0.553 57.787 58.200 0.234 0.000 0.999 274 S CB 0.058 63.449 63.200 0.319 0.000 1.039 274 S HN 0.623 nan 8.310 nan 0.000 0.548 275 Y N -0.077 120.402 120.300 0.298 0.000 2.993 275 Y HA -0.207 4.343 4.550 -0.000 0.000 0.206 275 Y C 0.336 176.418 175.900 0.304 0.000 1.256 275 Y CA 0.054 58.345 58.100 0.320 0.000 0.808 275 Y CB -1.370 37.363 38.460 0.455 0.000 1.211 275 Y HN 0.466 nan 8.280 nan 0.000 0.417 276 I N 2.908 123.652 120.570 0.291 0.000 2.505 276 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 276 I C 0.341 176.646 176.117 0.314 0.000 1.104 276 I CA 0.151 61.605 61.300 0.256 0.000 1.387 276 I CB 0.012 38.045 38.000 0.056 0.000 1.404 276 I HN 0.661 nan 8.210 nan 0.000 0.528 277 N N 4.599 123.505 118.700 0.344 0.000 3.526 277 N HA 0.272 5.012 4.740 -0.000 0.000 0.328 277 N C -1.016 174.689 175.510 0.325 0.000 1.601 277 N CA -0.702 52.545 53.050 0.329 0.000 0.834 277 N CB 0.600 39.222 38.487 0.226 0.000 1.983 277 N HN 0.412 nan 8.380 nan 0.000 0.579 278 E N -1.174 119.146 120.200 0.200 0.000 2.812 278 E HA 0.267 4.617 4.350 -0.000 0.000 0.211 278 E C 0.064 176.655 176.600 -0.015 0.000 0.986 278 E CA -0.124 56.388 56.400 0.187 0.000 1.119 278 E CB 0.556 30.423 29.700 0.278 0.000 1.046 278 E HN 0.413 nan 8.360 nan 0.000 0.474 279 K N 0.340 120.562 120.400 -0.297 0.000 2.044 279 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 279 K C 0.412 176.870 176.600 -0.237 0.000 1.045 279 K CA 0.680 56.687 56.287 -0.467 0.000 0.951 279 K CB 0.071 31.927 32.500 -1.073 0.000 0.738 279 K HN 0.072 nan 8.250 nan 0.000 0.443 280 W N 2.554 123.873 121.300 0.031 0.000 2.193 280 W HA -0.062 4.598 4.660 -0.000 0.000 0.338 280 W C 1.775 178.285 176.519 -0.016 0.000 1.310 280 W CA -0.822 56.507 57.345 -0.028 0.000 1.243 280 W CB 0.273 29.702 29.460 -0.052 0.000 1.165 280 W HN 0.174 nan 8.180 nan 0.000 0.566 281 S N 2.314 118.150 115.700 0.227 0.000 2.444 281 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 281 S C -0.489 174.151 174.600 0.067 0.000 1.042 281 S CA 1.575 59.843 58.200 0.113 0.000 1.132 281 S CB -2.044 61.204 63.200 0.079 0.000 1.099 281 S HN 0.458 nan 8.310 nan 0.000 0.417 282 P HA 0.331 nan 4.420 nan 0.000 0.236 282 P C -0.308 176.955 177.300 -0.063 0.000 1.177 282 P CA 0.073 63.173 63.100 -0.001 0.000 0.773 282 P CB -0.301 31.397 31.700 -0.003 0.000 0.878 283 L N -1.225 119.948 121.223 -0.082 0.000 2.975 283 L HA -0.176 4.164 4.340 -0.000 0.000 0.628 283 L C 1.278 177.910 176.870 -0.397 0.000 1.006 283 L CA -0.315 54.332 54.840 -0.322 0.000 1.321 283 L CB -1.264 40.502 42.059 -0.488 0.000 1.705 283 L HN 0.055 nan 8.230 nan 0.000 0.822 284 L N 3.418 124.486 121.223 -0.259 0.000 1.970 284 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 284 L C 2.450 179.196 176.870 -0.207 0.000 1.071 284 L CA 2.893 57.644 54.840 -0.147 0.000 0.751 284 L CB -0.241 41.819 42.059 0.001 0.000 0.889 284 L HN 0.859 nan 8.230 nan 0.000 0.432 285 Y N -0.794 119.430 120.300 -0.126 0.000 2.151 285 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 285 Y C 2.569 178.266 175.900 -0.338 0.000 1.166 285 Y CA 1.589 59.544 58.100 -0.241 0.000 1.163 285 Y CB -1.253 37.032 38.460 -0.292 0.000 0.974 285 Y HN 0.273 nan 8.280 nan 0.000 0.511 286 Q N 0.344 119.812 119.800 -0.553 0.000 2.084 286 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 286 Q C 1.938 177.825 176.000 -0.188 0.000 0.978 286 Q CA 1.713 57.328 55.803 -0.313 0.000 0.844 286 Q CB 0.003 28.613 28.738 -0.213 0.000 0.898 286 Q HN 0.537 nan 8.270 nan 0.000 0.426 287 E N -0.178 119.909 120.200 -0.188 0.000 2.106 287 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 287 E C 2.144 178.674 176.600 -0.116 0.000 0.984 287 E CA 0.882 57.212 56.400 -0.116 0.000 0.806 287 E CB -0.143 29.503 29.700 -0.090 0.000 0.750 287 E HN 0.235 nan 8.360 nan 0.000 0.458 288 V N 1.611 121.443 119.914 -0.138 0.000 2.343 288 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 288 V C 2.409 178.378 176.094 -0.208 0.000 1.051 288 V CA 1.390 63.614 62.300 -0.127 0.000 1.036 288 V CB -0.423 31.339 31.823 -0.102 0.000 0.654 288 V HN 0.193 nan 8.190 nan 0.000 0.451 289 I N -0.517 119.838 120.570 -0.359 0.000 2.226 289 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 289 I C 2.726 178.676 176.117 -0.278 0.000 1.100 289 I CA 1.529 62.472 61.300 -0.595 0.000 1.374 289 I CB -0.421 37.069 38.000 -0.848 0.000 1.057 289 I HN 0.202 nan 8.210 nan 0.000 0.413 290 R N 0.784 121.191 120.500 -0.155 0.000 2.127 290 R HA -0.126 4.213 4.340 -0.000 0.000 0.238 290 R C 2.209 178.488 176.300 -0.035 0.000 1.134 290 R CA 1.303 57.368 56.100 -0.059 0.000 0.975 290 R CB -0.441 29.837 30.300 -0.037 0.000 0.865 290 R HN 0.349 nan 8.270 nan 0.000 0.447 291 A N 1.102 123.894 122.820 -0.048 0.000 2.259 291 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 291 A C 1.142 178.735 177.584 0.015 0.000 1.178 291 A CA 0.905 52.930 52.037 -0.019 0.000 0.734 291 A CB -0.256 18.729 19.000 -0.024 0.000 0.774 291 A HN 0.268 nan 8.150 nan 0.000 0.481 292 N N 0.208 118.926 118.700 0.030 0.000 2.336 292 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 292 N C 1.341 176.906 175.510 0.091 0.000 1.113 292 N CA 0.763 53.868 53.050 0.092 0.000 0.858 292 N CB 0.105 38.693 38.487 0.168 0.000 0.970 292 N HN 0.807 nan 8.380 nan 0.000 0.471 293 K N 0.622 121.058 120.400 0.059 0.000 2.211 293 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 293 K C 1.725 178.356 176.600 0.052 0.000 1.047 293 K CA 1.459 57.779 56.287 0.055 0.000 0.935 293 K CB -0.238 32.282 32.500 0.034 0.000 0.728 293 K HN 0.010 nan 8.250 nan 0.000 0.452 294 S N 0.991 116.719 115.700 0.047 0.000 2.481 294 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 294 S C 1.847 176.480 174.600 0.055 0.000 0.996 294 S CA 0.477 58.702 58.200 0.042 0.000 0.942 294 S CB -0.363 62.857 63.200 0.032 0.000 0.768 294 S HN 0.310 nan 8.310 nan 0.000 0.520 295 L N 0.618 121.886 121.223 0.075 0.000 2.307 295 L HA 0.211 4.550 4.340 -0.000 0.000 0.211 295 L C 0.891 177.809 176.870 0.080 0.000 1.099 295 L CA -0.085 54.807 54.840 0.086 0.000 0.816 295 L CB -0.292 41.837 42.059 0.117 0.000 0.952 295 L HN 0.259 nan 8.230 nan 0.000 0.455 296 I N 0.000 120.618 120.570 0.080 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.343 61.300 0.072 0.000 1.566 296 I CB 0.000 38.042 38.000 0.071 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494