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 2exy_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.066 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 I N 1.189 121.711 120.570 -0.080 0.000 2.668 2 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 2 I C 1.032 177.105 176.117 -0.073 0.000 1.168 2 I CA -0.373 60.887 61.300 -0.067 0.000 1.424 2 I CB 1.028 38.980 38.000 -0.080 0.000 1.377 2 I HN 0.101 nan 8.210 nan 0.000 0.560 3 V N 8.262 128.148 119.914 -0.047 0.000 2.276 3 V HA 0.132 4.252 4.120 -0.000 0.000 0.249 3 V C 0.631 176.705 176.094 -0.034 0.000 1.160 3 V CA -0.379 61.897 62.300 -0.040 0.000 1.042 3 V CB -0.298 31.511 31.823 -0.023 0.000 1.224 3 V HN 0.403 nan 8.190 nan 0.000 0.496 4 L N 4.320 125.511 121.223 -0.053 0.000 2.360 4 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 4 L C 0.513 177.376 176.870 -0.011 0.000 1.121 4 L CA 0.388 55.200 54.840 -0.047 0.000 0.845 4 L CB 0.762 42.765 42.059 -0.094 0.000 1.143 4 L HN 0.464 nan 8.230 nan 0.000 0.452 5 T N 3.381 117.945 114.554 0.017 0.000 2.892 5 T HA 0.237 4.587 4.350 -0.000 0.000 0.311 5 T C -0.364 174.385 174.700 0.081 0.000 1.033 5 T CA -0.657 61.469 62.100 0.043 0.000 0.991 5 T CB 0.983 69.874 68.868 0.039 0.000 0.981 5 T HN 0.458 nan 8.240 nan 0.000 0.457 6 Q N 1.982 121.850 119.800 0.113 0.000 2.296 6 Q HA 0.253 4.593 4.340 -0.000 0.000 0.262 6 Q C 1.153 177.247 176.000 0.156 0.000 0.981 6 Q CA -0.286 55.623 55.803 0.176 0.000 0.905 6 Q CB 1.309 30.196 28.738 0.247 0.000 1.186 6 Q HN 0.628 nan 8.270 nan 0.000 0.399 7 S N 3.710 119.505 115.700 0.157 0.000 2.534 7 S HA -0.057 4.413 4.470 -0.000 0.000 0.217 7 S C -1.467 173.200 174.600 0.112 0.000 1.097 7 S CA 0.388 58.661 58.200 0.121 0.000 1.288 7 S CB -0.751 62.517 63.200 0.115 0.000 1.109 7 S HN 0.531 nan 8.310 nan 0.000 0.398 8 P HA 0.192 nan 4.420 nan 0.000 0.262 8 P C -0.274 177.093 177.300 0.112 0.000 1.199 8 P CA 0.421 63.581 63.100 0.100 0.000 0.763 8 P CB 0.643 32.401 31.700 0.097 0.000 0.790 9 A N 4.627 127.500 122.820 0.089 0.000 1.929 9 A HA 0.048 4.367 4.320 -0.000 0.000 0.216 9 A C 0.849 178.485 177.584 0.086 0.000 1.176 9 A CA 1.278 53.368 52.037 0.088 0.000 0.628 9 A CB -0.308 18.727 19.000 0.059 0.000 0.816 9 A HN 0.545 nan 8.150 nan 0.000 0.444 10 I N -0.555 120.058 120.570 0.072 0.000 2.752 10 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 10 I C -0.802 175.358 176.117 0.072 0.000 1.219 10 I CA -0.521 60.820 61.300 0.068 0.000 1.030 10 I CB 2.214 40.240 38.000 0.043 0.000 1.259 10 I HN 0.494 nan 8.210 nan 0.000 0.423 11 M N 2.662 122.313 119.600 0.084 0.000 2.534 11 M HA 0.684 5.164 4.480 -0.000 0.000 0.280 11 M C -1.877 174.479 176.300 0.095 0.000 1.217 11 M CA -0.470 54.880 55.300 0.083 0.000 0.893 11 M CB 2.489 35.137 32.600 0.080 0.000 1.730 11 M HN 0.332 nan 8.290 nan 0.000 0.483 12 S N 1.067 116.823 115.700 0.094 0.000 2.538 12 S HA 0.996 5.466 4.470 -0.000 0.000 0.288 12 S C -1.238 173.407 174.600 0.076 0.000 1.108 12 S CA -0.594 57.669 58.200 0.106 0.000 0.971 12 S CB 2.019 65.317 63.200 0.163 0.000 1.041 12 S HN 1.007 nan 8.310 nan 0.000 0.483 13 A N 1.488 124.341 122.820 0.055 0.000 2.547 13 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 13 A C -0.675 176.914 177.584 0.008 0.000 1.056 13 A CA -0.684 51.370 52.037 0.028 0.000 0.688 13 A CB 1.003 20.012 19.000 0.015 0.000 1.282 13 A HN 1.135 nan 8.150 nan 0.000 0.400 14 A N 3.043 125.860 122.820 -0.005 0.000 2.450 14 A HA 0.642 4.962 4.320 -0.000 0.000 0.255 14 A C -2.283 175.287 177.584 -0.024 0.000 1.096 14 A CA -1.085 50.938 52.037 -0.023 0.000 0.778 14 A CB -0.722 18.262 19.000 -0.027 0.000 1.031 14 A HN 0.556 nan 8.150 nan 0.000 0.494 15 P HA 0.058 nan 4.420 nan 0.000 0.269 15 P C 1.175 178.457 177.300 -0.030 0.000 1.185 15 P CA 2.182 65.266 63.100 -0.026 0.000 0.769 15 P CB 0.355 32.041 31.700 -0.023 0.000 0.809 16 G N -0.009 108.770 108.800 -0.035 0.000 2.184 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 16 G C 0.185 175.060 174.900 -0.042 0.000 0.975 16 G CA 0.256 45.333 45.100 -0.038 0.000 0.642 16 G HN 0.656 nan 8.290 nan 0.000 0.536 17 D N 0.053 120.426 120.400 -0.044 0.000 2.340 17 D HA 0.515 5.154 4.640 -0.000 0.000 0.251 17 D C 0.213 176.476 176.300 -0.062 0.000 1.080 17 D CA -0.485 53.489 54.000 -0.043 0.000 0.971 17 D CB 0.859 41.641 40.800 -0.031 0.000 1.137 17 D HN 0.164 nan 8.370 nan 0.000 0.475 18 K N 1.585 121.949 120.400 -0.059 0.000 2.263 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.272 18 K C -1.270 175.287 176.600 -0.072 0.000 1.033 18 K CA -0.663 55.577 56.287 -0.078 0.000 0.884 18 K CB 1.063 33.523 32.500 -0.066 0.000 1.107 18 K HN 0.154 nan 8.250 nan 0.000 0.460 19 V N 3.936 123.790 119.914 -0.099 0.000 2.555 19 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 19 V C -1.204 174.827 176.094 -0.105 0.000 1.038 19 V CA -0.129 62.122 62.300 -0.082 0.000 0.887 19 V CB 2.163 33.944 31.823 -0.069 0.000 0.991 19 V HN 0.886 nan 8.190 nan 0.000 0.434 20 T N 7.947 122.463 114.554 -0.065 0.000 2.921 20 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 20 T C -0.552 174.139 174.700 -0.015 0.000 1.013 20 T CA -0.495 61.566 62.100 -0.065 0.000 0.990 20 T CB 1.350 70.193 68.868 -0.043 0.000 1.023 20 T HN 0.807 nan 8.240 nan 0.000 0.447 21 M N 0.906 120.497 119.600 -0.015 0.000 2.456 21 M HA 0.707 5.187 4.480 -0.000 0.000 0.324 21 M C -0.716 175.689 176.300 0.174 0.000 1.124 21 M CA -0.739 54.612 55.300 0.086 0.000 0.959 21 M CB 1.680 34.356 32.600 0.128 0.000 1.692 21 M HN 0.306 nan 8.290 nan 0.000 0.444 22 T N 1.057 115.741 114.554 0.216 0.000 2.912 22 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 22 T C -0.826 174.081 174.700 0.345 0.000 0.989 22 T CA -0.551 61.706 62.100 0.263 0.000 0.995 22 T CB 1.509 70.479 68.868 0.169 0.000 1.077 22 T HN 0.865 nan 8.240 nan 0.000 0.531 23 c N 2.363 121.154 118.600 0.317 0.000 3.220 23 c HA 0.534 5.104 4.570 -0.000 0.000 0.352 23 c C -0.357 173.834 174.090 0.169 0.000 1.031 23 c CA -0.609 55.851 56.329 0.218 0.000 1.338 23 c CB -1.009 41.577 42.510 0.127 0.000 1.763 23 c HN 0.837 nan 8.230 nan 0.000 0.548 24 S N 3.132 118.907 115.700 0.125 0.000 2.554 24 S HA 0.796 5.266 4.470 -0.000 0.000 0.278 24 S C 0.244 174.882 174.600 0.063 0.000 1.242 24 S CA -0.175 58.089 58.200 0.106 0.000 1.051 24 S CB 1.548 64.798 63.200 0.083 0.000 0.986 24 S HN 1.208 nan 8.310 nan 0.000 0.502 25 A N 1.641 124.501 122.820 0.067 0.000 2.324 25 A HA 0.582 4.902 4.320 -0.000 0.000 0.330 25 A C 1.227 178.827 177.584 0.027 0.000 1.165 25 A CA -0.497 51.556 52.037 0.026 0.000 0.813 25 A CB 0.614 19.629 19.000 0.025 0.000 1.197 25 A HN 0.876 nan 8.150 nan 0.000 0.484 26 S N 1.835 117.541 115.700 0.009 0.000 2.368 26 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 26 S C 1.211 175.820 174.600 0.015 0.000 1.030 26 S CA 1.863 60.069 58.200 0.010 0.000 0.999 26 S CB -0.328 62.871 63.200 -0.001 0.000 0.844 26 S HN 0.651 nan 8.310 nan 0.000 0.459 27 S N 0.086 115.794 115.700 0.014 0.000 4.093 27 S HA 0.598 5.068 4.470 -0.000 0.000 0.213 27 S C -0.155 174.465 174.600 0.034 0.000 1.039 27 S CA -0.611 57.601 58.200 0.020 0.000 1.687 27 S CB 0.633 63.841 63.200 0.014 0.000 0.882 27 S HN 0.359 nan 8.310 nan 0.000 0.701 28 S N 1.155 116.877 115.700 0.037 0.000 2.449 28 S HA 0.698 5.168 4.470 -0.000 0.000 0.310 28 S C -0.615 174.020 174.600 0.058 0.000 1.096 28 S CA -0.636 57.598 58.200 0.057 0.000 1.095 28 S CB 0.405 63.637 63.200 0.053 0.000 1.007 28 S HN 0.514 nan 8.310 nan 0.000 0.474 29 V N 1.992 121.958 119.914 0.086 0.000 3.181 29 V HA 1.040 5.160 4.120 -0.000 0.000 0.314 29 V C -0.682 175.476 176.094 0.106 0.000 1.173 29 V CA -0.980 61.339 62.300 0.032 0.000 1.052 29 V CB 1.655 33.410 31.823 -0.113 0.000 1.123 29 V HN 0.910 nan 8.190 nan 0.000 0.454 30 S N -1.243 114.477 115.700 0.034 0.000 2.548 30 S HA 0.664 5.134 4.470 -0.000 0.000 0.278 30 S C -1.191 173.440 174.600 0.051 0.000 1.150 30 S CA -0.582 57.671 58.200 0.088 0.000 0.907 30 S CB 0.585 63.890 63.200 0.176 0.000 1.108 30 S HN 1.692 nan 8.310 nan 0.000 0.459 31 Y N 0.444 120.775 120.300 0.052 0.000 3.128 31 Y HA -0.165 4.384 4.550 -0.000 0.000 0.187 31 Y C 0.346 176.105 175.900 -0.235 0.000 1.597 31 Y CA -0.288 57.821 58.100 0.015 0.000 1.183 31 Y CB -1.855 36.639 38.460 0.056 0.000 1.454 31 Y HN 0.699 nan 8.280 nan 0.000 0.460 32 I N 0.865 121.228 120.570 -0.344 0.000 3.194 32 I HA 0.061 4.231 4.170 -0.000 0.000 0.283 32 I C 1.069 177.068 176.117 -0.197 0.000 1.199 32 I CA -0.029 60.957 61.300 -0.523 0.000 1.328 32 I CB 0.233 37.759 38.000 -0.789 0.000 1.404 32 I HN 0.311 nan 8.210 nan 0.000 0.618 33 H N 1.205 120.144 119.070 -0.218 0.000 2.834 33 H HA 0.504 5.060 4.556 -0.000 0.000 0.369 33 H C -1.397 173.757 175.328 -0.289 0.000 1.174 33 H CA -0.849 55.151 56.048 -0.080 0.000 1.165 33 H CB 1.413 31.182 29.762 0.011 0.000 1.820 33 H HN 0.473 nan 8.280 nan 0.000 0.558 34 W N 0.650 122.006 121.300 0.093 0.000 2.998 34 W HA 0.475 5.136 4.660 0.001 0.000 0.335 34 W C -1.320 175.197 176.519 -0.004 0.000 1.110 34 W CA -0.532 56.923 57.345 0.183 0.000 1.230 34 W CB 1.217 30.834 29.460 0.261 0.000 1.405 34 W HN 0.327 nan 8.180 nan 0.000 0.493 35 Y N 1.253 121.903 120.300 0.583 0.000 2.425 35 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 35 Y C -0.002 176.000 175.900 0.171 0.000 0.969 35 Y CA -1.396 56.927 58.100 0.372 0.000 1.052 35 Y CB 2.117 40.773 38.460 0.328 0.000 1.215 35 Y HN 0.322 nan 8.280 nan 0.000 0.451 36 Q N 2.969 122.783 119.800 0.022 0.000 2.271 36 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 36 Q C -1.333 174.425 176.000 -0.403 0.000 0.936 36 Q CA -0.791 54.758 55.803 -0.424 0.000 0.909 36 Q CB 1.553 29.679 28.738 -1.019 0.000 1.253 36 Q HN 0.816 nan 8.270 nan 0.000 0.440 37 Q N 3.843 123.327 119.800 -0.528 0.000 2.337 37 Q HA 0.314 4.654 4.340 -0.000 0.000 0.264 37 Q C -1.470 174.305 176.000 -0.374 0.000 1.007 37 Q CA -0.473 55.098 55.803 -0.386 0.000 0.727 37 Q CB 1.255 29.768 28.738 -0.374 0.000 1.256 37 Q HN 0.519 nan 8.270 nan 0.000 0.467 38 K N 1.416 121.647 120.400 -0.282 0.000 2.144 38 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 38 K C -0.180 176.334 176.600 -0.144 0.000 1.005 38 K CA -0.492 55.667 56.287 -0.212 0.000 0.932 38 K CB 1.245 33.644 32.500 -0.168 0.000 1.021 38 K HN 0.523 nan 8.250 nan 0.000 0.462 39 S N 0.896 116.529 115.700 -0.111 0.000 2.573 39 S HA 0.042 4.512 4.470 -0.000 0.000 0.297 39 S C 1.303 175.868 174.600 -0.059 0.000 1.280 39 S CA 0.958 59.114 58.200 -0.073 0.000 1.061 39 S CB 0.180 63.351 63.200 -0.049 0.000 0.812 39 S HN 0.955 nan 8.310 nan 0.000 0.500 40 G N 2.282 111.053 108.800 -0.047 0.000 2.184 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 40 G C 0.151 175.028 174.900 -0.039 0.000 0.975 40 G CA 0.367 45.445 45.100 -0.037 0.000 0.642 40 G HN 1.143 nan 8.290 nan 0.000 0.536 41 T N -1.091 113.432 114.554 -0.053 0.000 2.907 41 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 41 T C 0.278 174.947 174.700 -0.051 0.000 1.043 41 T CA 0.271 62.343 62.100 -0.048 0.000 1.003 41 T CB 1.929 70.765 68.868 -0.054 0.000 1.084 41 T HN 1.335 nan 8.240 nan 0.000 0.483 42 S N 1.425 117.104 115.700 -0.034 0.000 2.593 42 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 42 S C -2.544 172.040 174.600 -0.026 0.000 1.334 42 S CA -0.981 57.201 58.200 -0.029 0.000 1.015 42 S CB -0.630 62.561 63.200 -0.014 0.000 0.912 42 S HN 0.580 nan 8.310 nan 0.000 0.541 43 P HA 0.274 nan 4.420 nan 0.000 0.269 43 P C -0.743 176.614 177.300 0.095 0.000 1.211 43 P CA -0.078 63.035 63.100 0.023 0.000 0.781 43 P CB 0.308 32.026 31.700 0.030 0.000 0.877 44 K N 1.328 121.809 120.400 0.134 0.000 2.397 44 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 44 K C -0.524 176.277 176.600 0.335 0.000 0.932 44 K CA -0.823 55.574 56.287 0.183 0.000 0.795 44 K CB 1.193 33.725 32.500 0.053 0.000 1.159 44 K HN 0.168 nan 8.250 nan 0.000 0.424 45 R N 3.753 124.460 120.500 0.345 0.000 2.399 45 R HA 0.017 4.357 4.340 -0.000 0.000 0.324 45 R C 0.093 176.609 176.300 0.360 0.000 1.030 45 R CA 0.324 56.553 56.100 0.215 0.000 0.984 45 R CB 0.212 30.574 30.300 0.104 0.000 0.961 45 R HN 0.780 nan 8.270 nan 0.000 0.433 46 W N 4.403 125.693 121.300 -0.016 0.000 2.816 46 W HA 0.174 4.834 4.660 -0.001 0.000 0.302 46 W C 0.208 176.754 176.519 0.044 0.000 1.063 46 W CA -0.138 57.201 57.345 -0.011 0.000 1.644 46 W CB 0.322 29.779 29.460 -0.004 0.000 1.201 46 W HN 0.390 nan 8.180 nan 0.000 0.506 47 I N 0.354 121.142 120.570 0.364 0.000 2.607 47 I HA 0.270 4.440 4.170 -0.000 0.000 0.305 47 I C -0.843 175.524 176.117 0.415 0.000 0.995 47 I CA -1.052 60.415 61.300 0.279 0.000 1.148 47 I CB 1.702 39.858 38.000 0.259 0.000 1.323 47 I HN 0.040 nan 8.210 nan 0.000 0.461 48 Y N 0.978 121.386 120.300 0.179 0.000 2.625 48 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 48 Y C -0.471 175.617 175.900 0.313 0.000 1.123 48 Y CA -1.425 56.786 58.100 0.186 0.000 1.046 48 Y CB 0.984 39.337 38.460 -0.178 0.000 1.299 48 Y HN 0.576 nan 8.280 nan 0.000 0.464 49 D N 1.637 122.463 120.400 0.710 0.000 2.751 49 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 49 D C 0.633 177.145 176.300 0.353 0.000 1.149 49 D CA 1.931 56.277 54.000 0.576 0.000 0.682 49 D CB -1.407 39.659 40.800 0.442 0.000 1.068 49 D HN 0.986 nan 8.370 nan 0.000 0.429 50 T N -3.241 111.504 114.554 0.320 0.000 10.665 50 T HA -0.293 4.057 4.350 -0.000 0.000 0.384 50 T C 0.801 175.657 174.700 0.259 0.000 1.689 50 T CA 2.445 64.725 62.100 0.301 0.000 2.678 50 T CB -1.310 67.687 68.868 0.216 0.000 2.663 50 T HN 0.844 nan 8.240 nan 0.000 0.987 51 S N -1.194 114.577 115.700 0.118 0.000 2.865 51 S HA 0.308 4.778 4.470 -0.000 0.000 0.229 51 S C -0.699 173.837 174.600 -0.107 0.000 0.759 51 S CA -0.805 57.411 58.200 0.028 0.000 1.142 51 S CB 0.257 63.473 63.200 0.027 0.000 1.380 51 S HN 0.456 nan 8.310 nan 0.000 0.525 52 K N 2.588 122.813 120.400 -0.292 0.000 2.299 52 K HA 0.453 4.773 4.320 -0.000 0.000 0.268 52 K C -0.229 176.145 176.600 -0.377 0.000 1.075 52 K CA -0.473 55.513 56.287 -0.501 0.000 0.936 52 K CB 0.996 32.826 32.500 -1.117 0.000 1.228 52 K HN 0.392 nan 8.250 nan 0.000 0.454 53 L N 2.177 123.284 121.223 -0.193 0.000 2.506 53 L HA 0.021 4.361 4.340 -0.000 0.000 0.281 53 L C 0.700 177.524 176.870 -0.076 0.000 1.228 53 L CA 0.461 55.198 54.840 -0.171 0.000 0.850 53 L CB -0.036 41.902 42.059 -0.200 0.000 1.110 53 L HN 0.559 nan 8.230 nan 0.000 0.496 54 T N 0.989 115.497 114.554 -0.077 0.000 2.913 54 T HA 0.024 4.374 4.350 -0.000 0.000 0.287 54 T C 0.457 175.116 174.700 -0.068 0.000 1.008 54 T CA -0.466 61.660 62.100 0.043 0.000 1.067 54 T CB 1.351 70.246 68.868 0.045 0.000 0.996 54 T HN 0.657 nan 8.240 nan 0.000 0.513 55 S N 1.302 116.996 115.700 -0.011 0.000 2.946 55 S HA 0.270 4.740 4.470 -0.000 0.000 0.349 55 S C 1.421 175.980 174.600 -0.068 0.000 1.189 55 S CA 0.886 59.067 58.200 -0.033 0.000 1.285 55 S CB -1.312 61.885 63.200 -0.005 0.000 1.010 55 S HN 1.142 nan 8.310 nan 0.000 0.538 56 G N 3.261 111.994 108.800 -0.112 0.000 2.481 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.200 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.200 56 G C 0.037 174.782 174.900 -0.259 0.000 1.012 56 G CA -0.252 44.773 45.100 -0.126 0.000 0.676 56 G HN 0.947 nan 8.290 nan 0.000 0.488 57 V N 3.657 123.280 119.914 -0.485 0.000 2.540 57 V HA 0.299 4.419 4.120 -0.000 0.000 0.297 57 V C -1.305 174.550 176.094 -0.398 0.000 1.024 57 V CA -0.409 61.378 62.300 -0.855 0.000 1.105 57 V CB 0.744 31.830 31.823 -1.229 0.000 0.938 57 V HN 0.219 nan 8.190 nan 0.000 0.482 58 P HA 0.008 nan 4.420 nan 0.000 0.265 58 P C 0.755 178.076 177.300 0.034 0.000 1.187 58 P CA 0.022 63.128 63.100 0.010 0.000 0.766 58 P CB 0.450 32.264 31.700 0.190 0.000 0.820 59 V N 3.490 123.405 119.914 0.001 0.000 3.488 59 V HA -0.132 3.988 4.120 -0.000 0.000 0.273 59 V C 2.216 178.311 176.094 0.002 0.000 1.209 59 V CA 1.155 63.448 62.300 -0.012 0.000 1.179 59 V CB -1.440 30.367 31.823 -0.027 0.000 0.842 59 V HN 0.599 nan 8.190 nan 0.000 0.515 60 R N -0.045 120.480 120.500 0.041 0.000 2.092 60 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 60 R C 0.564 176.756 176.300 -0.180 0.000 1.119 60 R CA 0.830 56.892 56.100 -0.062 0.000 0.970 60 R CB 0.029 30.295 30.300 -0.055 0.000 0.864 60 R HN 0.427 nan 8.270 nan 0.000 0.440 61 F N 0.551 120.429 119.950 -0.119 0.000 2.399 61 F HA 0.163 4.690 4.527 0.000 0.000 0.342 61 F C 0.394 176.093 175.800 -0.168 0.000 1.106 61 F CA -0.064 57.842 58.000 -0.156 0.000 1.196 61 F CB 1.566 40.443 39.000 -0.205 0.000 1.163 61 F HN -0.036 nan 8.300 nan 0.000 0.547 62 S N 0.910 116.590 115.700 -0.033 0.000 2.546 62 S HA 0.816 5.286 4.470 -0.000 0.000 0.272 62 S C -0.625 173.920 174.600 -0.092 0.000 1.140 62 S CA -0.824 57.339 58.200 -0.063 0.000 0.920 62 S CB 1.389 64.543 63.200 -0.076 0.000 1.083 62 S HN 0.934 nan 8.310 nan 0.000 0.476 63 G N 0.413 109.186 108.800 -0.046 0.000 2.461 63 G HA2 0.778 4.738 3.960 -0.000 0.000 0.329 63 G HA3 0.778 4.738 3.960 -0.000 0.000 0.329 63 G C -0.539 174.401 174.900 0.067 0.000 1.170 63 G CA -0.514 44.593 45.100 0.012 0.000 0.935 63 G HN 1.284 nan 8.290 nan 0.000 0.492 64 S N -1.641 114.160 115.700 0.167 0.000 2.671 64 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 64 S C -0.180 174.517 174.600 0.162 0.000 1.166 64 S CA 0.982 59.249 58.200 0.113 0.000 0.868 64 S CB 0.906 64.124 63.200 0.029 0.000 1.190 64 S HN 2.686 nan 8.310 nan 0.000 0.494 65 G N 0.476 109.221 108.800 -0.091 0.000 2.384 65 G HA2 0.452 4.412 3.960 -0.000 0.000 0.668 65 G HA3 0.452 4.412 3.960 -0.000 0.000 0.668 65 G C -0.687 173.681 174.900 -0.885 0.000 1.280 65 G CA 0.432 45.237 45.100 -0.492 0.000 0.992 65 G HN 2.292 nan 8.290 nan 0.000 0.512 66 S N -1.818 113.018 115.700 -1.439 0.000 2.602 66 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 66 S C 1.337 175.641 174.600 -0.493 0.000 1.091 66 S CA 0.684 58.372 58.200 -0.853 0.000 0.895 66 S CB 1.125 64.103 63.200 -0.370 0.000 1.090 66 S HN 2.980 nan 8.310 nan 0.000 0.449 67 G N 2.838 111.587 108.800 -0.086 0.000 3.815 67 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.371 67 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.371 67 G C 1.281 176.300 174.900 0.199 0.000 1.813 67 G CA 2.263 47.428 45.100 0.108 0.000 1.893 67 G HN 1.952 nan 8.290 nan 0.000 0.863 68 T N -0.915 113.688 114.554 0.081 0.000 3.031 68 T HA 0.420 4.770 4.350 -0.000 0.000 0.254 68 T C 0.978 175.761 174.700 0.137 0.000 1.060 68 T CA 1.826 63.985 62.100 0.099 0.000 1.135 68 T CB -0.170 68.724 68.868 0.043 0.000 0.896 68 T HN 1.123 nan 8.240 nan 0.000 0.472 69 S N -0.056 115.686 115.700 0.069 0.000 2.571 69 S HA 0.698 5.168 4.470 -0.000 0.000 0.284 69 S C -1.899 172.707 174.600 0.011 0.000 1.128 69 S CA -0.739 57.528 58.200 0.111 0.000 0.970 69 S CB 0.751 63.979 63.200 0.046 0.000 1.039 69 S HN 0.309 nan 8.310 nan 0.000 0.485 70 Y N 1.360 121.715 120.300 0.091 0.000 2.662 70 Y HA 0.799 5.349 4.550 0.000 0.000 0.335 70 Y C 0.507 176.570 175.900 0.271 0.000 1.066 70 Y CA -0.535 57.662 58.100 0.162 0.000 1.116 70 Y CB 2.024 40.586 38.460 0.169 0.000 1.308 70 Y HN 0.830 nan 8.280 nan 0.000 0.502 71 S N 0.571 116.585 115.700 0.524 0.000 2.588 71 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 71 S C -2.161 172.545 174.600 0.177 0.000 1.157 71 S CA -0.868 57.563 58.200 0.385 0.000 0.824 71 S CB 1.665 64.957 63.200 0.153 0.000 1.126 71 S HN 0.852 nan 8.310 nan 0.000 0.464 72 L N 1.031 122.087 121.223 -0.280 0.000 2.401 72 L HA 0.897 5.237 4.340 -0.000 0.000 0.266 72 L C -1.310 175.330 176.870 -0.385 0.000 0.991 72 L CA -0.004 54.428 54.840 -0.679 0.000 0.818 72 L CB 2.171 43.223 42.059 -1.677 0.000 1.321 72 L HN 0.973 nan 8.230 nan 0.000 0.413 73 T N 4.823 119.195 114.554 -0.302 0.000 2.903 73 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 73 T C -0.788 173.712 174.700 -0.333 0.000 1.093 73 T CA -0.369 61.579 62.100 -0.253 0.000 1.002 73 T CB 1.799 70.569 68.868 -0.163 0.000 1.127 73 T HN 0.437 nan 8.240 nan 0.000 0.488 74 I N 2.636 122.986 120.570 -0.368 0.000 2.448 74 I HA 0.312 4.482 4.170 -0.000 0.000 0.281 74 I C -0.230 175.706 176.117 -0.302 0.000 1.027 74 I CA -0.838 60.157 61.300 -0.508 0.000 1.111 74 I CB 1.286 38.889 38.000 -0.661 0.000 1.236 74 I HN 0.424 nan 8.210 nan 0.000 0.452 75 N N 4.787 123.339 118.700 -0.246 0.000 2.405 75 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 75 N C -0.429 174.992 175.510 -0.147 0.000 1.152 75 N CA 0.678 53.634 53.050 -0.156 0.000 0.948 75 N CB 0.672 39.088 38.487 -0.117 0.000 1.111 75 N HN 0.633 nan 8.380 nan 0.000 0.485 76 T N 1.430 115.911 114.554 -0.121 0.000 2.626 76 T HA -0.219 4.131 4.350 -0.000 0.000 0.494 76 T C 0.259 174.887 174.700 -0.121 0.000 0.803 76 T CA 0.426 62.469 62.100 -0.095 0.000 2.618 76 T CB -1.131 67.696 68.868 -0.069 0.000 1.693 76 T HN 0.659 nan 8.240 nan 0.000 0.539 77 M N 2.569 122.096 119.600 -0.122 0.000 2.242 77 M HA 0.638 5.118 4.480 -0.000 0.000 0.344 77 M C 0.209 176.479 176.300 -0.050 0.000 1.140 77 M CA 0.026 55.251 55.300 -0.125 0.000 1.160 77 M CB 0.841 33.379 32.600 -0.105 0.000 1.491 77 M HN 0.211 nan 8.290 nan 0.000 0.459 78 E N 2.088 122.284 120.200 -0.007 0.000 2.259 78 E HA 0.483 4.833 4.350 -0.000 0.000 0.257 78 E C 0.577 177.202 176.600 0.041 0.000 0.998 78 E CA -0.050 56.364 56.400 0.024 0.000 0.866 78 E CB 1.418 31.150 29.700 0.054 0.000 1.220 78 E HN 0.864 nan 8.360 nan 0.000 0.415 79 A N 0.667 123.505 122.820 0.030 0.000 1.930 79 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 79 A C 1.420 179.033 177.584 0.048 0.000 1.175 79 A CA 1.738 53.789 52.037 0.022 0.000 0.627 79 A CB -0.655 18.344 19.000 -0.001 0.000 0.815 79 A HN 0.648 nan 8.150 nan 0.000 0.443 80 E N -0.240 120.003 120.200 0.071 0.000 2.482 80 E HA -0.065 4.285 4.350 -0.000 0.000 0.200 80 E C -0.296 176.400 176.600 0.159 0.000 1.147 80 E CA 0.688 57.144 56.400 0.093 0.000 0.912 80 E CB -0.140 29.621 29.700 0.101 0.000 0.938 80 E HN 0.418 nan 8.360 nan 0.000 0.519 81 D N 0.875 121.386 120.400 0.184 0.000 2.398 81 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 81 D C 0.130 176.571 176.300 0.234 0.000 1.094 81 D CA 0.027 54.218 54.000 0.318 0.000 0.839 81 D CB 0.584 41.583 40.800 0.331 0.000 0.963 81 D HN 0.323 nan 8.370 nan 0.000 0.506 82 A N 0.921 123.800 122.820 0.099 0.000 2.491 82 A HA 0.536 4.855 4.320 -0.000 0.000 0.261 82 A C 0.511 178.053 177.584 -0.070 0.000 1.101 82 A CA 0.538 52.594 52.037 0.031 0.000 0.772 82 A CB 0.109 19.111 19.000 0.002 0.000 1.043 82 A HN 0.229 nan 8.150 nan 0.000 0.501 83 A N 2.057 124.778 122.820 -0.166 0.000 2.429 83 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 83 A C -0.419 176.864 177.584 -0.502 0.000 1.032 83 A CA -0.191 51.620 52.037 -0.377 0.000 0.572 83 A CB 0.028 18.685 19.000 -0.571 0.000 1.487 83 A HN 1.065 nan 8.150 nan 0.000 0.632 84 T N 1.107 115.264 114.554 -0.661 0.000 2.809 84 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 84 T C -1.463 172.733 174.700 -0.840 0.000 0.992 84 T CA 0.151 61.883 62.100 -0.614 0.000 0.957 84 T CB 0.301 68.876 68.868 -0.488 0.000 0.942 84 T HN 0.380 nan 8.240 nan 0.000 0.439 85 Y N 2.038 122.248 120.300 -0.150 0.000 2.313 85 Y HA 0.438 4.988 4.550 -0.000 0.000 0.332 85 Y C -0.043 176.000 175.900 0.238 0.000 1.071 85 Y CA -0.823 57.301 58.100 0.041 0.000 1.169 85 Y CB 0.913 39.494 38.460 0.201 0.000 1.192 85 Y HN 0.607 nan 8.280 nan 0.000 0.487 86 Y N 2.768 123.362 120.300 0.490 0.000 2.326 86 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 86 Y C -0.028 176.123 175.900 0.417 0.000 0.962 86 Y CA -1.373 56.960 58.100 0.389 0.000 1.167 86 Y CB 1.147 39.767 38.460 0.267 0.000 1.148 86 Y HN 0.701 nan 8.280 nan 0.000 0.463 87 c N 2.924 121.666 118.600 0.238 0.000 2.463 87 c HA 0.613 5.183 4.570 -0.000 0.000 0.380 87 c C -0.305 173.722 174.090 -0.104 0.000 1.264 87 c CA -0.412 55.661 56.329 -0.426 0.000 2.161 87 c CB 0.962 42.812 42.510 -1.101 0.000 2.515 87 c HN 0.834 nan 8.230 nan 0.000 0.565 88 Q N 2.205 121.930 119.800 -0.125 0.000 2.379 88 Q HA 0.575 4.915 4.340 -0.000 0.000 0.278 88 Q C -1.413 174.416 176.000 -0.285 0.000 1.068 88 Q CA -0.064 55.634 55.803 -0.174 0.000 0.816 88 Q CB 2.502 31.188 28.738 -0.087 0.000 1.387 88 Q HN 1.019 nan 8.270 nan 0.000 0.413 89 Q N 1.417 121.013 119.800 -0.341 0.000 2.458 89 Q HA 0.608 4.948 4.340 -0.000 0.000 0.282 89 Q C -1.138 174.774 176.000 -0.147 0.000 1.106 89 Q CA -0.549 55.080 55.803 -0.290 0.000 0.814 89 Q CB 1.626 30.200 28.738 -0.274 0.000 1.425 89 Q HN 0.692 nan 8.270 nan 0.000 0.437 90 W N 1.556 122.698 121.300 -0.262 0.000 0.586 90 W HA 0.245 4.904 4.660 -0.002 0.000 0.259 90 W C -0.243 176.217 176.519 -0.097 0.000 0.755 90 W CA 0.047 57.287 57.345 -0.175 0.000 1.324 90 W CB 0.451 29.835 29.460 -0.127 0.000 0.943 90 W HN 0.909 nan 8.180 nan 0.000 0.439 91 S N -0.276 115.511 115.700 0.145 0.000 2.558 91 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 91 S C 0.412 175.088 174.600 0.126 0.000 0.975 91 S CA 0.343 58.607 58.200 0.106 0.000 0.912 91 S CB 0.293 63.534 63.200 0.067 0.000 0.776 91 S HN -0.037 nan 8.310 nan 0.000 0.526 92 S N 0.657 116.446 115.700 0.149 0.000 2.614 92 S HA 0.364 4.833 4.470 -0.000 0.000 0.275 92 S C -1.131 173.562 174.600 0.155 0.000 1.161 92 S CA -0.787 57.492 58.200 0.132 0.000 0.969 92 S CB 1.130 64.364 63.200 0.056 0.000 1.059 92 S HN 0.584 nan 8.310 nan 0.000 0.482 93 H N 3.989 123.132 119.070 0.122 0.000 2.629 93 H HA 0.468 5.024 4.556 0.001 0.000 0.357 93 H C -2.049 173.263 175.328 -0.026 0.000 1.121 93 H CA -0.697 55.398 56.048 0.078 0.000 1.406 93 H CB 0.687 30.542 29.762 0.155 0.000 1.456 93 H HN 0.324 nan 8.280 nan 0.000 0.579 94 P HA 0.082 nan 4.420 nan 0.000 0.284 94 P C -0.969 175.907 177.300 -0.707 0.000 1.258 94 P CA -0.894 61.709 63.100 -0.828 0.000 0.824 94 P CB 1.289 32.681 31.700 -0.515 0.000 1.038 95 Q N 1.249 120.346 119.800 -1.172 0.000 2.469 95 Q HA 0.186 4.526 4.340 -0.000 0.000 0.279 95 Q C -0.348 175.248 176.000 -0.674 0.000 1.097 95 Q CA 0.486 55.683 55.803 -1.010 0.000 0.951 95 Q CB -0.821 27.024 28.738 -1.487 0.000 1.297 95 Q HN 0.618 nan 8.270 nan 0.000 0.465 96 T N -1.642 112.556 114.554 -0.594 0.000 2.923 96 T HA 0.699 5.049 4.350 -0.000 0.000 0.311 96 T C -0.850 173.525 174.700 -0.540 0.000 1.183 96 T CA -0.782 61.053 62.100 -0.443 0.000 1.020 96 T CB 0.714 69.428 68.868 -0.256 0.000 1.165 96 T HN 0.393 nan 8.240 nan 0.000 0.482 97 F N 0.379 120.207 119.950 -0.203 0.000 2.497 97 F HA 0.774 5.301 4.527 -0.001 0.000 0.331 97 F C 1.259 176.953 175.800 -0.176 0.000 1.060 97 F CA -0.393 57.489 58.000 -0.196 0.000 0.989 97 F CB 1.582 40.413 39.000 -0.282 0.000 1.245 97 F HN 1.025 nan 8.300 nan 0.000 0.486 98 G N -0.369 108.469 108.800 0.062 0.000 2.557 98 G HA2 0.411 4.371 3.960 -0.000 0.000 0.292 98 G HA3 0.411 4.371 3.960 -0.000 0.000 0.292 98 G C 0.874 175.776 174.900 0.004 0.000 1.237 98 G CA -0.348 44.770 45.100 0.029 0.000 0.978 98 G HN 0.901 nan 8.290 nan 0.000 0.498 99 G N -1.419 107.409 108.800 0.046 0.000 2.598 99 G HA2 0.446 4.406 3.960 -0.000 0.000 0.215 99 G HA3 0.446 4.406 3.960 -0.000 0.000 0.215 99 G C 1.045 176.037 174.900 0.152 0.000 1.131 99 G CA 1.014 46.139 45.100 0.043 0.000 0.785 99 G HN 1.973 nan 8.290 nan 0.000 0.539 100 G N -1.717 107.268 108.800 0.310 0.000 2.733 100 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 100 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 100 G C -0.500 174.605 174.900 0.341 0.000 1.373 100 G CA -0.308 45.145 45.100 0.590 0.000 0.838 100 G HN 0.673 nan 8.290 nan 0.000 0.588 101 T N 1.613 116.345 114.554 0.298 0.000 2.848 101 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 101 T C -0.000 174.782 174.700 0.137 0.000 0.995 101 T CA -0.652 61.584 62.100 0.226 0.000 0.970 101 T CB 1.874 70.914 68.868 0.286 0.000 0.976 101 T HN 0.661 nan 8.240 nan 0.000 0.441 102 K N 3.085 123.542 120.400 0.097 0.000 2.281 102 K HA 0.472 4.792 4.320 -0.000 0.000 0.272 102 K C -0.931 175.717 176.600 0.079 0.000 1.048 102 K CA -0.782 55.529 56.287 0.040 0.000 0.898 102 K CB 0.631 33.150 32.500 0.031 0.000 1.128 102 K HN 0.318 nan 8.250 nan 0.000 0.460 103 L N 3.929 125.203 121.223 0.085 0.000 2.305 103 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 103 L C -0.826 176.096 176.870 0.087 0.000 1.085 103 L CA 0.504 55.421 54.840 0.128 0.000 0.813 103 L CB 0.975 43.179 42.059 0.241 0.000 1.157 103 L HN 0.625 nan 8.230 nan 0.000 0.436 104 E N 5.213 125.471 120.200 0.098 0.000 2.263 104 E HA 0.292 4.642 4.350 -0.000 0.000 0.268 104 E C -0.726 175.927 176.600 0.089 0.000 0.884 104 E CA -0.585 55.876 56.400 0.101 0.000 0.766 104 E CB 1.800 31.596 29.700 0.160 0.000 1.196 104 E HN 0.534 nan 8.360 nan 0.000 0.416 105 I N 4.101 124.696 120.570 0.042 0.000 2.933 105 I HA -0.100 4.069 4.170 -0.000 0.000 0.301 105 I C 0.636 176.731 176.117 -0.037 0.000 1.163 105 I CA 0.409 61.704 61.300 -0.008 0.000 1.629 105 I CB -0.461 37.508 38.000 -0.052 0.000 1.530 105 I HN 0.380 nan 8.210 nan 0.000 0.755 106 L N 7.830 129.057 121.223 0.007 0.000 2.559 106 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 106 L C 0.801 177.549 176.870 -0.203 0.000 1.205 106 L CA 0.375 55.215 54.840 -0.001 0.000 0.907 106 L CB 0.033 42.129 42.059 0.061 0.000 1.153 106 L HN 0.683 nan 8.230 nan 0.000 0.490 107 R N 4.471 124.641 120.500 -0.550 0.000 3.121 107 R HA 0.885 5.225 4.340 -0.000 0.000 0.242 107 R C -1.259 174.800 176.300 -0.402 0.000 1.402 107 R CA -0.692 55.085 56.100 -0.539 0.000 1.042 107 R CB 0.858 30.762 30.300 -0.661 0.000 1.410 107 R HN 0.513 nan 8.270 nan 0.000 0.494 108 A N 1.113 123.773 122.820 -0.267 0.000 2.290 108 A HA 0.363 4.683 4.320 -0.000 0.000 0.310 108 A C -0.965 176.619 177.584 -0.001 0.000 1.202 108 A CA -0.730 51.256 52.037 -0.086 0.000 0.837 108 A CB 0.332 19.299 19.000 -0.055 0.000 1.139 108 A HN 0.666 nan 8.150 nan 0.000 0.509 109 D N 1.093 121.575 120.400 0.136 0.000 2.629 109 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 109 D C 0.234 176.611 176.300 0.129 0.000 1.127 109 D CA 1.752 55.888 54.000 0.226 0.000 0.855 109 D CB 0.454 41.377 40.800 0.205 0.000 1.180 109 D HN 0.743 nan 8.370 nan 0.000 0.484 110 A N 1.338 124.240 122.820 0.137 0.000 2.359 110 A HA 0.673 4.993 4.320 -0.000 0.000 0.303 110 A C -0.257 177.299 177.584 -0.047 0.000 1.066 110 A CA -0.679 51.393 52.037 0.059 0.000 0.730 110 A CB 1.407 20.466 19.000 0.099 0.000 1.211 110 A HN 0.577 nan 8.150 nan 0.000 0.439 111 A N 4.565 127.350 122.820 -0.057 0.000 2.488 111 A HA 0.595 4.915 4.320 -0.000 0.000 0.249 111 A C -2.055 175.510 177.584 -0.032 0.000 1.083 111 A CA -0.957 51.017 52.037 -0.105 0.000 0.768 111 A CB -0.441 18.531 19.000 -0.046 0.000 1.017 111 A HN 0.606 nan 8.150 nan 0.000 0.496 112 P HA 0.170 nan 4.420 nan 0.000 0.275 112 P C -0.504 176.837 177.300 0.067 0.000 1.227 112 P CA 0.075 63.232 63.100 0.095 0.000 0.781 112 P CB 0.716 32.402 31.700 -0.022 0.000 0.906 113 T N 2.320 116.942 114.554 0.114 0.000 2.733 113 T HA 0.274 4.623 4.350 -0.000 0.000 0.294 113 T C 0.223 174.979 174.700 0.093 0.000 0.956 113 T CA -0.357 61.790 62.100 0.080 0.000 0.987 113 T CB 0.418 69.334 68.868 0.080 0.000 0.920 113 T HN 0.106 nan 8.240 nan 0.000 0.470 114 V N 3.482 123.426 119.914 0.051 0.000 2.370 114 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 114 V C 0.266 176.381 176.094 0.034 0.000 1.029 114 V CA -0.520 61.808 62.300 0.046 0.000 0.870 114 V CB 1.532 33.346 31.823 -0.016 0.000 0.984 114 V HN 0.881 nan 8.190 nan 0.000 0.451 115 S N 5.887 121.644 115.700 0.094 0.000 2.659 115 S HA 0.636 5.106 4.470 -0.000 0.000 0.312 115 S C -0.810 173.736 174.600 -0.091 0.000 1.114 115 S CA -0.473 57.712 58.200 -0.025 0.000 1.063 115 S CB 0.758 64.015 63.200 0.096 0.000 0.996 115 S HN 0.665 nan 8.310 nan 0.000 0.478 116 I N 5.070 125.480 120.570 -0.266 0.000 2.460 116 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 116 I C -1.628 174.227 176.117 -0.436 0.000 0.989 116 I CA -0.930 60.285 61.300 -0.142 0.000 1.173 116 I CB 0.778 38.781 38.000 0.006 0.000 1.338 116 I HN 0.545 nan 8.210 nan 0.000 0.456 117 F N 6.444 126.264 119.950 -0.216 0.000 2.551 117 F HA 0.621 5.148 4.527 0.000 0.000 0.316 117 F C -2.398 173.072 175.800 -0.551 0.000 1.089 117 F CA -2.894 54.889 58.000 -0.361 0.000 0.915 117 F CB 0.906 39.727 39.000 -0.299 0.000 1.186 117 F HN 0.233 nan 8.300 nan 0.000 0.456 118 P HA 0.262 nan 4.420 nan 0.000 0.279 118 P C -2.591 174.531 177.300 -0.297 0.000 1.252 118 P CA -1.448 61.207 63.100 -0.742 0.000 0.811 118 P CB 0.130 31.373 31.700 -0.761 0.000 1.035 119 P HA -0.010 nan 4.420 nan 0.000 0.267 119 P C -0.187 177.021 177.300 -0.153 0.000 1.205 119 P CA 0.208 63.145 63.100 -0.272 0.000 0.765 119 P CB 0.180 31.604 31.700 -0.461 0.000 0.828 120 S N 1.920 117.545 115.700 -0.125 0.000 2.550 120 S HA -0.055 4.415 4.470 -0.000 0.000 0.285 120 S C 1.630 176.205 174.600 -0.040 0.000 1.326 120 S CA 0.211 58.367 58.200 -0.072 0.000 1.037 120 S CB -0.301 62.856 63.200 -0.071 0.000 0.838 120 S HN 0.600 nan 8.310 nan 0.000 0.519 121 S N 1.427 117.119 115.700 -0.013 0.000 2.383 121 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 121 S C 1.369 175.970 174.600 0.002 0.000 1.026 121 S CA 1.056 59.262 58.200 0.010 0.000 0.981 121 S CB -0.709 62.501 63.200 0.017 0.000 0.818 121 S HN 0.820 nan 8.310 nan 0.000 0.472 122 E N 1.415 121.609 120.200 -0.011 0.000 2.106 122 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 122 E C 2.276 178.864 176.600 -0.021 0.000 0.984 122 E CA 1.217 57.609 56.400 -0.014 0.000 0.806 122 E CB -0.273 29.416 29.700 -0.018 0.000 0.750 122 E HN 0.748 nan 8.360 nan 0.000 0.458 123 Q N 0.538 120.316 119.800 -0.037 0.000 2.079 123 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 123 Q C 2.099 178.080 176.000 -0.032 0.000 0.974 123 Q CA 0.923 56.698 55.803 -0.047 0.000 0.840 123 Q CB -0.037 28.653 28.738 -0.080 0.000 0.898 123 Q HN 0.316 nan 8.270 nan 0.000 0.430 124 L N 0.446 121.657 121.223 -0.019 0.000 2.187 124 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 124 L C 1.165 178.050 176.870 0.024 0.000 1.100 124 L CA 0.949 55.800 54.840 0.019 0.000 0.765 124 L CB -0.175 41.924 42.059 0.067 0.000 0.904 124 L HN 0.140 nan 8.230 nan 0.000 0.437 125 T N -0.038 114.524 114.554 0.012 0.000 3.820 125 T HA 0.123 4.473 4.350 -0.000 0.000 0.224 125 T C 0.563 175.265 174.700 0.004 0.000 0.869 125 T CA 0.660 62.767 62.100 0.011 0.000 0.932 125 T CB -0.446 68.427 68.868 0.008 0.000 1.259 125 T HN 0.485 nan 8.240 nan 0.000 0.676 126 S N -1.416 114.286 115.700 0.004 0.000 4.264 126 S HA 0.291 4.761 4.470 -0.000 0.000 0.079 126 S C 1.290 175.890 174.600 -0.001 0.000 0.855 126 S CA -0.087 58.112 58.200 -0.001 0.000 0.881 126 S CB -1.004 62.191 63.200 -0.009 0.000 0.809 126 S HN 0.748 nan 8.310 nan 0.000 0.753 127 G N 0.647 109.453 108.800 0.010 0.000 2.343 127 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.264 127 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.264 127 G C 0.867 175.770 174.900 0.004 0.000 0.989 127 G CA 0.471 45.579 45.100 0.015 0.000 0.627 127 G HN 1.779 nan 8.290 nan 0.000 0.549 128 G N -0.641 108.149 108.800 -0.017 0.000 2.539 128 G HA2 0.700 4.660 3.960 -0.000 0.000 0.258 128 G HA3 0.700 4.660 3.960 -0.000 0.000 0.258 128 G C -0.028 174.826 174.900 -0.077 0.000 1.202 128 G CA 0.348 45.420 45.100 -0.046 0.000 0.851 128 G HN 1.726 nan 8.290 nan 0.000 0.556 129 A N 0.887 123.625 122.820 -0.136 0.000 2.686 129 A HA 0.589 4.909 4.320 -0.000 0.000 0.299 129 A C -0.246 177.142 177.584 -0.326 0.000 1.151 129 A CA -0.468 51.406 52.037 -0.272 0.000 0.851 129 A CB 0.613 19.434 19.000 -0.298 0.000 1.448 129 A HN 0.694 nan 8.150 nan 0.000 0.404 130 S N 0.905 116.427 115.700 -0.297 0.000 2.429 130 S HA 0.474 4.944 4.470 -0.000 0.000 0.302 130 S C 0.036 174.449 174.600 -0.312 0.000 1.115 130 S CA -0.449 57.581 58.200 -0.284 0.000 1.095 130 S CB 1.407 64.481 63.200 -0.210 0.000 0.987 130 S HN 0.637 nan 8.310 nan 0.000 0.474 131 V N 4.966 124.681 119.914 -0.333 0.000 2.304 131 V HA 0.204 4.324 4.120 -0.000 0.000 0.262 131 V C 0.160 176.246 176.094 -0.013 0.000 1.061 131 V CA -0.565 61.623 62.300 -0.186 0.000 0.872 131 V CB 0.379 32.106 31.823 -0.161 0.000 1.077 131 V HN 0.681 nan 8.190 nan 0.000 0.480 132 V N 3.548 123.436 119.914 -0.044 0.000 2.775 132 V HA 0.288 4.408 4.120 -0.000 0.000 0.299 132 V C 0.309 176.478 176.094 0.124 0.000 1.062 132 V CA -0.262 61.993 62.300 -0.075 0.000 1.063 132 V CB 1.457 33.009 31.823 -0.451 0.000 0.994 132 V HN 0.950 nan 8.190 nan 0.000 0.483 133 c N 6.278 124.943 118.600 0.108 0.000 2.679 133 c HA 0.612 5.182 4.570 -0.000 0.000 0.354 133 c C -0.602 173.549 174.090 0.102 0.000 1.067 133 c CA -0.815 55.577 56.329 0.105 0.000 1.317 133 c CB -0.571 41.912 42.510 -0.045 0.000 1.843 133 c HN 0.638 nan 8.230 nan 0.000 0.459 134 F N 4.457 124.534 119.950 0.211 0.000 2.370 134 F HA 0.696 5.223 4.527 -0.000 0.000 0.319 134 F C 0.555 176.408 175.800 0.088 0.000 1.129 134 F CA -1.052 57.031 58.000 0.137 0.000 1.109 134 F CB 0.776 39.888 39.000 0.187 0.000 1.262 134 F HN 0.373 nan 8.300 nan 0.000 0.534 135 L N 2.349 123.776 121.223 0.340 0.000 2.534 135 L HA 0.302 4.642 4.340 -0.000 0.000 0.259 135 L C -1.054 176.043 176.870 0.378 0.000 1.108 135 L CA -0.289 54.704 54.840 0.254 0.000 0.905 135 L CB 0.890 43.019 42.059 0.118 0.000 1.138 135 L HN 0.581 nan 8.230 nan 0.000 0.475 136 N N 3.415 122.278 118.700 0.272 0.000 2.455 136 N HA 0.301 5.041 4.740 -0.000 0.000 0.280 136 N C -0.575 175.050 175.510 0.192 0.000 1.055 136 N CA -0.728 52.426 53.050 0.174 0.000 0.961 136 N CB 0.695 39.215 38.487 0.055 0.000 1.121 136 N HN 0.459 nan 8.380 nan 0.000 0.476 137 N N 1.926 120.661 118.700 0.058 0.000 2.501 137 N HA -0.198 4.542 4.740 -0.000 0.000 0.291 137 N C -1.441 174.144 175.510 0.124 0.000 1.304 137 N CA 1.018 54.066 53.050 -0.005 0.000 0.686 137 N CB -1.030 37.461 38.487 0.007 0.000 0.924 137 N HN 0.434 nan 8.380 nan 0.000 0.533 138 F N -0.377 119.671 119.950 0.163 0.000 2.664 138 F HA 0.853 5.379 4.527 -0.000 0.000 0.317 138 F C -0.911 175.127 175.800 0.397 0.000 1.108 138 F CA -1.315 56.791 58.000 0.176 0.000 0.957 138 F CB 1.376 40.468 39.000 0.153 0.000 1.365 138 F HN 0.129 nan 8.300 nan 0.000 0.475 139 Y N 1.527 122.164 120.300 0.561 0.000 2.465 139 Y HA 0.464 5.014 4.550 -0.000 0.000 0.323 139 Y C -3.037 173.227 175.900 0.606 0.000 1.191 139 Y CA -2.019 56.413 58.100 0.552 0.000 1.082 139 Y CB 2.109 40.706 38.460 0.229 0.000 1.334 139 Y HN 0.540 nan 8.280 nan 0.000 0.449 140 P HA 0.107 nan 4.420 nan 0.000 0.282 140 P C -0.347 176.963 177.300 0.016 0.000 1.286 140 P CA 0.063 62.845 63.100 -0.530 0.000 0.777 140 P CB 0.996 32.487 31.700 -0.349 0.000 1.184 141 K N -1.012 119.248 120.400 -0.233 0.000 2.288 141 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 141 K C 0.050 176.677 176.600 0.045 0.000 1.048 141 K CA 0.628 56.802 56.287 -0.188 0.000 0.956 141 K CB -0.534 31.346 32.500 -1.033 0.000 0.746 141 K HN 0.272 nan 8.250 nan 0.000 0.461 142 D N 2.120 122.430 120.400 -0.149 0.000 2.389 142 D HA 0.111 4.751 4.640 -0.000 0.000 0.263 142 D C -0.365 175.802 176.300 -0.221 0.000 1.255 142 D CA 0.703 54.607 54.000 -0.161 0.000 0.914 142 D CB 0.722 41.406 40.800 -0.195 0.000 1.116 142 D HN 0.238 nan 8.370 nan 0.000 0.502 143 I N 2.037 122.571 120.570 -0.061 0.000 2.841 143 I HA 0.189 4.359 4.170 -0.000 0.000 0.298 143 I C -1.566 174.552 176.117 0.002 0.000 1.304 143 I CA -0.738 60.476 61.300 -0.144 0.000 1.019 143 I CB 2.161 39.911 38.000 -0.417 0.000 1.282 143 I HN 0.053 nan 8.210 nan 0.000 0.432 144 N N 5.534 124.210 118.700 -0.040 0.000 2.448 144 N HA 0.386 5.126 4.740 -0.000 0.000 0.279 144 N C -1.327 174.163 175.510 -0.034 0.000 1.025 144 N CA -0.208 52.847 53.050 0.007 0.000 0.898 144 N CB 2.850 41.341 38.487 0.007 0.000 1.303 144 N HN 0.327 nan 8.380 nan 0.000 0.495 145 V N 2.435 122.335 119.914 -0.023 0.000 2.716 145 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 145 V C -0.475 175.603 176.094 -0.027 0.000 1.053 145 V CA -0.343 61.909 62.300 -0.081 0.000 0.984 145 V CB 1.503 33.266 31.823 -0.100 0.000 1.021 145 V HN 0.661 nan 8.190 nan 0.000 0.467 146 K N 5.375 125.715 120.400 -0.099 0.000 2.565 146 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 146 K C -2.125 174.431 176.600 -0.073 0.000 0.956 146 K CA -0.595 55.691 56.287 -0.001 0.000 0.809 146 K CB 1.291 33.793 32.500 0.005 0.000 1.267 146 K HN 0.645 nan 8.250 nan 0.000 0.438 147 W N 2.833 124.141 121.300 0.014 0.000 2.448 147 W HA 0.454 5.114 4.660 -0.000 0.000 0.339 147 W C -0.104 176.420 176.519 0.008 0.000 1.124 147 W CA -0.477 56.883 57.345 0.025 0.000 1.262 147 W CB 1.268 30.753 29.460 0.042 0.000 1.251 147 W HN 0.319 nan 8.180 nan 0.000 0.597 148 K N 3.355 123.905 120.400 0.248 0.000 2.656 148 K HA 0.371 4.690 4.320 -0.000 0.000 0.241 148 K C -0.930 175.700 176.600 0.049 0.000 0.967 148 K CA -0.554 55.794 56.287 0.102 0.000 0.946 148 K CB 1.211 33.725 32.500 0.024 0.000 1.164 148 K HN 0.348 nan 8.250 nan 0.000 0.459 149 I N 2.915 123.468 120.570 -0.028 0.000 2.441 149 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 149 I C 0.259 176.200 176.117 -0.294 0.000 1.049 149 I CA 0.065 61.207 61.300 -0.264 0.000 1.381 149 I CB 0.708 38.491 38.000 -0.362 0.000 1.409 149 I HN 0.658 nan 8.210 nan 0.000 0.523 150 D N 5.832 126.015 120.400 -0.362 0.000 2.706 150 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 150 D C 0.936 177.160 176.300 -0.126 0.000 1.184 150 D CA 1.413 55.285 54.000 -0.213 0.000 0.628 150 D CB -0.858 39.868 40.800 -0.124 0.000 1.019 150 D HN 1.120 nan 8.370 nan 0.000 0.415 151 G N -0.493 108.240 108.800 -0.111 0.000 2.298 151 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.287 151 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.287 151 G C 0.054 174.924 174.900 -0.050 0.000 1.075 151 G CA 0.740 45.800 45.100 -0.065 0.000 0.960 151 G HN 0.806 nan 8.290 nan 0.000 0.502 152 S N -1.381 114.288 115.700 -0.051 0.000 2.537 152 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 152 S C 0.096 174.692 174.600 -0.007 0.000 1.142 152 S CA 0.036 58.216 58.200 -0.033 0.000 0.870 152 S CB 1.647 64.819 63.200 -0.047 0.000 1.112 152 S HN 0.754 nan 8.310 nan 0.000 0.466 153 E N 1.504 121.709 120.200 0.008 0.000 2.504 153 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 153 E C -0.296 176.329 176.600 0.042 0.000 1.239 153 E CA 0.816 57.237 56.400 0.034 0.000 1.064 153 E CB 0.335 30.051 29.700 0.026 0.000 0.996 153 E HN 0.519 nan 8.360 nan 0.000 0.479 154 R N -0.041 120.501 120.500 0.070 0.000 4.599 154 R HA 0.104 4.444 4.340 -0.000 0.000 0.243 154 R C -1.396 174.952 176.300 0.081 0.000 1.010 154 R CA 0.126 56.262 56.100 0.061 0.000 1.340 154 R CB -0.377 29.964 30.300 0.068 0.000 1.223 154 R HN 0.639 nan 8.270 nan 0.000 0.609 155 Q N 1.241 121.065 119.800 0.039 0.000 2.089 155 Q HA 0.341 4.681 4.340 -0.000 0.000 0.227 155 Q C -0.668 175.333 176.000 0.001 0.000 0.774 155 Q CA -0.279 55.549 55.803 0.041 0.000 0.960 155 Q CB 0.884 29.652 28.738 0.050 0.000 1.179 155 Q HN 0.532 nan 8.270 nan 0.000 0.460 156 N N 0.414 119.104 118.700 -0.017 0.000 2.422 156 N HA 0.410 5.150 4.740 -0.000 0.000 0.264 156 N C 0.611 176.080 175.510 -0.068 0.000 1.063 156 N CA 0.867 53.900 53.050 -0.029 0.000 0.959 156 N CB 1.284 39.761 38.487 -0.016 0.000 1.087 156 N HN 0.265 nan 8.380 nan 0.000 0.483 157 G N 0.155 108.913 108.800 -0.069 0.000 2.217 157 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 157 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 157 G C -0.010 174.798 174.900 -0.153 0.000 0.990 157 G CA -0.136 44.901 45.100 -0.104 0.000 0.627 157 G HN 0.496 nan 8.290 nan 0.000 0.522 158 V N 2.120 121.941 119.914 -0.156 0.000 2.572 158 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 158 V C 0.655 176.713 176.094 -0.059 0.000 1.039 158 V CA 0.277 62.472 62.300 -0.175 0.000 1.055 158 V CB 1.370 33.125 31.823 -0.112 0.000 0.969 158 V HN 0.341 nan 8.190 nan 0.000 0.482 159 L N 5.717 126.912 121.223 -0.047 0.000 2.409 159 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 159 L C -0.681 176.198 176.870 0.016 0.000 0.980 159 L CA -0.629 54.212 54.840 0.002 0.000 0.826 159 L CB 2.155 44.206 42.059 -0.013 0.000 1.268 159 L HN 0.577 nan 8.230 nan 0.000 0.407 160 N N 1.452 120.165 118.700 0.021 0.000 2.335 160 N HA 0.579 5.319 4.740 -0.000 0.000 0.304 160 N C -0.996 174.481 175.510 -0.055 0.000 1.135 160 N CA -0.522 52.463 53.050 -0.108 0.000 0.817 160 N CB 2.380 40.699 38.487 -0.280 0.000 1.294 160 N HN 0.439 nan 8.380 nan 0.000 0.497 161 S N 0.606 116.206 115.700 -0.168 0.000 2.689 161 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 161 S C -1.592 173.037 174.600 0.049 0.000 1.176 161 S CA -0.787 57.468 58.200 0.092 0.000 1.014 161 S CB 0.423 63.681 63.200 0.097 0.000 1.071 161 S HN 0.427 nan 8.310 nan 0.000 0.478 162 W N 3.246 124.601 121.300 0.092 0.000 2.375 162 W HA 0.394 5.054 4.660 -0.000 0.000 0.336 162 W C 0.847 177.411 176.519 0.076 0.000 1.160 162 W CA -0.685 56.722 57.345 0.105 0.000 1.266 162 W CB 1.693 31.197 29.460 0.073 0.000 1.195 162 W HN 0.744 nan 8.180 nan 0.000 0.599 163 T N -1.433 113.301 114.554 0.300 0.000 2.912 163 T HA 0.173 4.523 4.350 -0.000 0.000 0.280 163 T C -0.515 174.323 174.700 0.229 0.000 0.989 163 T CA -0.708 61.503 62.100 0.185 0.000 0.995 163 T CB 1.988 70.912 68.868 0.093 0.000 1.077 163 T HN 0.173 nan 8.240 nan 0.000 0.531 164 D N 0.093 120.586 120.400 0.155 0.000 2.264 164 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 164 D C 0.043 176.432 176.300 0.149 0.000 1.070 164 D CA -0.414 53.689 54.000 0.172 0.000 0.912 164 D CB 1.102 41.954 40.800 0.087 0.000 1.193 164 D HN 0.647 nan 8.370 nan 0.000 0.427 165 Q N 2.050 121.972 119.800 0.203 0.000 2.549 165 Q HA -0.144 4.195 4.340 -0.000 0.000 0.347 165 Q C -0.226 175.690 176.000 -0.140 0.000 1.081 165 Q CA 0.462 56.157 55.803 -0.179 0.000 1.093 165 Q CB 0.410 29.062 28.738 -0.143 0.000 1.067 165 Q HN 0.436 nan 8.270 nan 0.000 0.398 166 D N 1.926 122.203 120.400 -0.204 0.000 2.424 166 D HA -0.051 4.589 4.640 -0.000 0.000 0.244 166 D C 0.791 177.027 176.300 -0.107 0.000 1.134 166 D CA 0.620 54.543 54.000 -0.128 0.000 0.881 166 D CB 1.024 41.745 40.800 -0.133 0.000 1.191 166 D HN 0.692 nan 8.370 nan 0.000 0.445 167 S N 3.755 119.412 115.700 -0.072 0.000 2.399 167 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 167 S C 1.413 175.982 174.600 -0.051 0.000 1.022 167 S CA 0.872 59.039 58.200 -0.055 0.000 0.983 167 S CB 0.132 63.307 63.200 -0.042 0.000 0.803 167 S HN 0.527 nan 8.310 nan 0.000 0.480 168 K N 1.663 122.029 120.400 -0.058 0.000 2.107 168 K HA 0.071 4.391 4.320 -0.000 0.000 0.211 168 K C 1.701 178.260 176.600 -0.068 0.000 1.024 168 K CA 1.124 57.380 56.287 -0.052 0.000 0.953 168 K CB -0.422 32.052 32.500 -0.044 0.000 0.831 168 K HN 0.530 nan 8.250 nan 0.000 0.454 169 D N 0.225 120.577 120.400 -0.081 0.000 2.363 169 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 169 D C -0.253 175.965 176.300 -0.136 0.000 1.020 169 D CA 0.127 54.070 54.000 -0.095 0.000 0.892 169 D CB 0.169 40.919 40.800 -0.082 0.000 0.900 169 D HN -0.051 nan 8.370 nan 0.000 0.531 170 S N -0.704 114.902 115.700 -0.155 0.000 3.581 170 S HA -0.208 4.262 4.470 -0.000 0.000 0.354 170 S C 0.447 174.883 174.600 -0.274 0.000 1.059 170 S CA 1.003 59.077 58.200 -0.211 0.000 1.060 170 S CB -2.493 60.595 63.200 -0.187 0.000 0.908 170 S HN 0.841 nan 8.310 nan 0.000 0.475 171 T N -1.718 112.667 114.554 -0.283 0.000 2.949 171 T HA 0.778 5.128 4.350 -0.000 0.000 0.287 171 T C -0.378 174.008 174.700 -0.522 0.000 1.034 171 T CA -0.746 61.187 62.100 -0.279 0.000 1.018 171 T CB 1.266 70.050 68.868 -0.140 0.000 1.135 171 T HN 0.175 nan 8.240 nan 0.000 0.532 172 Y N -0.458 119.626 120.300 -0.359 0.000 2.567 172 Y HA 0.665 5.215 4.550 -0.000 0.000 0.333 172 Y C 0.429 175.801 175.900 -0.880 0.000 1.106 172 Y CA -0.863 56.910 58.100 -0.545 0.000 1.157 172 Y CB 2.593 40.716 38.460 -0.562 0.000 1.277 172 Y HN 0.763 nan 8.280 nan 0.000 0.490 173 S N 3.158 118.707 115.700 -0.251 0.000 2.546 173 S HA 0.596 5.066 4.470 -0.000 0.000 0.272 173 S C -1.433 173.261 174.600 0.157 0.000 1.140 173 S CA -0.841 57.326 58.200 -0.056 0.000 0.920 173 S CB 1.810 64.979 63.200 -0.052 0.000 1.083 173 S HN 0.594 nan 8.310 nan 0.000 0.476 174 M N 3.227 123.005 119.600 0.297 0.000 2.378 174 M HA 0.545 5.025 4.480 -0.000 0.000 0.289 174 M C -1.312 174.991 176.300 0.006 0.000 1.136 174 M CA -0.417 54.874 55.300 -0.015 0.000 0.917 174 M CB 2.025 34.323 32.600 -0.502 0.000 1.669 174 M HN 0.739 nan 8.290 nan 0.000 0.461 175 S N 2.788 118.485 115.700 -0.005 0.000 2.475 175 S HA 0.693 5.163 4.470 -0.000 0.000 0.298 175 S C -0.672 173.943 174.600 0.026 0.000 1.119 175 S CA -0.575 57.728 58.200 0.171 0.000 1.085 175 S CB 1.700 65.105 63.200 0.342 0.000 1.028 175 S HN 0.720 nan 8.310 nan 0.000 0.489 176 S N 1.988 117.755 115.700 0.111 0.000 2.478 176 S HA 0.661 5.130 4.470 -0.000 0.000 0.312 176 S C -0.988 173.793 174.600 0.302 0.000 1.094 176 S CA -0.488 57.826 58.200 0.190 0.000 1.081 176 S CB 0.786 64.171 63.200 0.308 0.000 1.007 176 S HN 0.827 nan 8.310 nan 0.000 0.475 177 T N 5.591 120.213 114.554 0.114 0.000 2.864 177 T HA 0.359 4.709 4.350 -0.000 0.000 0.299 177 T C -0.820 173.708 174.700 -0.288 0.000 1.011 177 T CA -0.485 61.588 62.100 -0.046 0.000 0.975 177 T CB 0.942 69.764 68.868 -0.076 0.000 0.962 177 T HN 0.545 nan 8.240 nan 0.000 0.448 178 L N 4.171 124.985 121.223 -0.682 0.000 2.281 178 L HA 0.565 4.905 4.340 -0.000 0.000 0.285 178 L C -0.175 176.410 176.870 -0.474 0.000 1.074 178 L CA 0.425 54.779 54.840 -0.810 0.000 0.817 178 L CB 0.382 41.558 42.059 -1.472 0.000 1.168 178 L HN 0.582 nan 8.230 nan 0.000 0.434 179 T N 6.467 120.833 114.554 -0.313 0.000 2.855 179 T HA 0.756 5.106 4.350 -0.000 0.000 0.281 179 T C -0.310 174.293 174.700 -0.163 0.000 1.007 179 T CA -0.436 61.531 62.100 -0.221 0.000 1.009 179 T CB 1.264 70.038 68.868 -0.157 0.000 0.983 179 T HN 0.531 nan 8.240 nan 0.000 0.455 180 L N 1.215 122.360 121.223 -0.131 0.000 2.502 180 L HA 0.602 4.942 4.340 -0.000 0.000 0.253 180 L C 0.160 177.020 176.870 -0.016 0.000 1.070 180 L CA -1.410 53.403 54.840 -0.045 0.000 0.871 180 L CB 2.275 44.346 42.059 0.020 0.000 1.487 180 L HN 0.661 nan 8.230 nan 0.000 0.408 181 T N -2.936 111.639 114.554 0.036 0.000 2.889 181 T HA 0.162 4.511 4.350 -0.000 0.000 0.291 181 T C 0.774 175.532 174.700 0.097 0.000 0.995 181 T CA -0.685 61.441 62.100 0.044 0.000 1.092 181 T CB 1.814 70.708 68.868 0.044 0.000 0.954 181 T HN 0.702 nan 8.240 nan 0.000 0.506 182 K N 1.432 121.883 120.400 0.086 0.000 2.107 182 K HA -0.271 4.049 4.320 -0.000 0.000 0.211 182 K C 1.183 177.884 176.600 0.168 0.000 1.049 182 K CA 2.264 58.640 56.287 0.147 0.000 0.927 182 K CB -0.195 32.362 32.500 0.096 0.000 0.714 182 K HN 0.682 nan 8.250 nan 0.000 0.452 183 D N 0.107 120.568 120.400 0.102 0.000 2.091 183 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 183 D C 1.881 178.234 176.300 0.089 0.000 0.980 183 D CA 1.201 55.243 54.000 0.071 0.000 0.831 183 D CB -0.358 40.466 40.800 0.040 0.000 0.987 183 D HN 0.336 nan 8.370 nan 0.000 0.460 184 E N 0.584 120.855 120.200 0.118 0.000 2.114 184 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 184 E C 2.121 178.904 176.600 0.305 0.000 1.008 184 E CA 1.215 57.716 56.400 0.168 0.000 0.810 184 E CB -0.608 29.184 29.700 0.154 0.000 0.739 184 E HN 0.398 nan 8.360 nan 0.000 0.456 185 Y N 1.193 121.597 120.300 0.174 0.000 2.109 185 Y HA -0.087 4.463 4.550 -0.000 0.000 0.285 185 Y C 1.986 178.046 175.900 0.267 0.000 1.131 185 Y CA 2.327 60.582 58.100 0.257 0.000 1.121 185 Y CB -0.712 37.802 38.460 0.091 0.000 0.987 185 Y HN 0.115 nan 8.280 nan 0.000 0.495 186 E N 0.259 120.385 120.200 -0.123 0.000 2.233 186 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 186 E C 1.442 177.931 176.600 -0.185 0.000 1.004 186 E CA 1.303 57.549 56.400 -0.255 0.000 0.819 186 E CB -0.272 29.373 29.700 -0.093 0.000 0.738 186 E HN 0.571 nan 8.360 nan 0.000 0.478 187 R N 0.470 120.872 120.500 -0.163 0.000 2.788 187 R HA 0.096 4.436 4.340 -0.000 0.000 0.264 187 R C -0.247 175.675 176.300 -0.630 0.000 1.267 187 R CA 0.163 56.073 56.100 -0.317 0.000 1.213 187 R CB -0.020 30.095 30.300 -0.309 0.000 1.256 187 R HN 0.071 nan 8.270 nan 0.000 0.556 188 H N -0.966 118.042 119.070 -0.102 0.000 2.960 188 H HA 0.225 4.781 4.556 -0.000 0.000 0.323 188 H C -0.710 174.485 175.328 -0.221 0.000 1.326 188 H CA -0.886 55.056 56.048 -0.177 0.000 1.124 188 H CB 1.820 31.440 29.762 -0.237 0.000 1.853 188 H HN 0.107 nan 8.280 nan 0.000 0.536 189 N N -0.668 117.930 118.700 -0.170 0.000 2.979 189 N HA -0.044 4.696 4.740 -0.000 0.000 0.247 189 N C -0.009 175.314 175.510 -0.311 0.000 1.012 189 N CA 0.134 53.078 53.050 -0.175 0.000 1.061 189 N CB 0.764 39.184 38.487 -0.113 0.000 1.677 189 N HN 0.303 nan 8.380 nan 0.000 0.558 190 S N 0.063 115.555 115.700 -0.348 0.000 2.510 190 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 190 S C -1.338 172.939 174.600 -0.538 0.000 1.284 190 S CA -0.117 57.877 58.200 -0.343 0.000 1.059 190 S CB -0.161 62.914 63.200 -0.209 0.000 0.901 190 S HN 0.287 nan 8.310 nan 0.000 0.491 191 Y N 3.255 123.387 120.300 -0.279 0.000 2.594 191 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 191 Y C 0.761 176.646 175.900 -0.024 0.000 1.019 191 Y CA -0.807 57.217 58.100 -0.127 0.000 1.306 191 Y CB 1.368 39.696 38.460 -0.221 0.000 1.094 191 Y HN 0.776 nan 8.280 nan 0.000 0.534 192 T N -1.059 113.569 114.554 0.123 0.000 2.928 192 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 192 T C -0.541 174.105 174.700 -0.091 0.000 1.008 192 T CA -0.634 61.482 62.100 0.027 0.000 1.057 192 T CB 1.640 70.493 68.868 -0.024 0.000 1.018 192 T HN 0.621 nan 8.240 nan 0.000 0.493 193 c N 3.339 121.789 118.600 -0.251 0.000 2.383 193 c HA 0.537 5.106 4.570 -0.000 0.000 0.330 193 c C -0.388 173.490 174.090 -0.353 0.000 1.168 193 c CA -0.459 55.519 56.329 -0.584 0.000 1.374 193 c CB -0.482 41.602 42.510 -0.709 0.000 2.014 193 c HN 1.027 nan 8.230 nan 0.000 0.439 194 E N 3.434 123.445 120.200 -0.316 0.000 2.156 194 E HA 0.617 4.967 4.350 -0.000 0.000 0.279 194 E C -0.435 176.060 176.600 -0.176 0.000 0.965 194 E CA -0.184 56.105 56.400 -0.186 0.000 0.789 194 E CB 1.858 31.488 29.700 -0.116 0.000 1.098 194 E HN 0.822 nan 8.360 nan 0.000 0.397 195 A N 2.816 125.556 122.820 -0.134 0.000 2.318 195 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 195 A C -0.490 177.050 177.584 -0.073 0.000 1.159 195 A CA -0.606 51.359 52.037 -0.120 0.000 0.799 195 A CB 1.301 20.222 19.000 -0.132 0.000 1.194 195 A HN 0.479 nan 8.150 nan 0.000 0.479 196 T N 3.307 117.825 114.554 -0.059 0.000 2.791 196 T HA 0.508 4.857 4.350 -0.000 0.000 0.288 196 T C -0.733 173.966 174.700 -0.001 0.000 0.999 196 T CA -0.136 61.951 62.100 -0.021 0.000 0.952 196 T CB 0.238 69.094 68.868 -0.022 0.000 0.938 196 T HN 0.710 nan 8.240 nan 0.000 0.444 197 H N 2.019 121.043 119.070 -0.077 0.000 2.821 197 H HA 0.395 4.951 4.556 -0.000 0.000 0.373 197 H C 0.899 176.220 175.328 -0.012 0.000 1.165 197 H CA -0.914 55.094 56.048 -0.067 0.000 1.154 197 H CB 2.026 31.724 29.762 -0.107 0.000 1.765 197 H HN 0.549 nan 8.280 nan 0.000 0.549 198 K N 0.989 121.537 120.400 0.247 0.000 2.089 198 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 198 K C 1.226 177.992 176.600 0.277 0.000 1.048 198 K CA 2.426 58.856 56.287 0.238 0.000 0.926 198 K CB -0.334 32.267 32.500 0.168 0.000 0.714 198 K HN 0.713 nan 8.250 nan 0.000 0.448 199 T N -1.695 113.087 114.554 0.379 0.000 3.093 199 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 199 T C 0.775 175.516 174.700 0.069 0.000 1.170 199 T CA 0.820 62.989 62.100 0.114 0.000 1.072 199 T CB -0.184 68.637 68.868 -0.078 0.000 0.863 199 T HN 0.182 nan 8.240 nan 0.000 0.562 200 S N -2.128 113.623 115.700 0.086 0.000 2.552 200 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 200 S C 0.508 175.134 174.600 0.044 0.000 1.150 200 S CA -0.127 58.101 58.200 0.047 0.000 0.849 200 S CB 1.506 64.721 63.200 0.025 0.000 1.113 200 S HN 0.100 nan 8.310 nan 0.000 0.458 201 T N 1.342 115.913 114.554 0.028 0.000 2.983 201 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 201 T C 0.671 175.378 174.700 0.012 0.000 1.037 201 T CA 1.177 63.290 62.100 0.021 0.000 1.142 201 T CB -0.411 68.467 68.868 0.017 0.000 0.876 201 T HN 0.837 nan 8.240 nan 0.000 0.455 202 S N 3.816 119.521 115.700 0.008 0.000 2.452 202 S HA 0.512 4.982 4.470 -0.000 0.000 0.284 202 S C -2.547 172.051 174.600 -0.004 0.000 1.171 202 S CA -1.412 56.788 58.200 0.000 0.000 1.064 202 S CB 1.003 64.202 63.200 -0.002 0.000 0.967 202 S HN 0.300 nan 8.310 nan 0.000 0.484 203 P HA 0.124 nan 4.420 nan 0.000 0.269 203 P C -0.588 176.695 177.300 -0.028 0.000 1.211 203 P CA -0.260 62.828 63.100 -0.020 0.000 0.781 203 P CB 0.466 32.148 31.700 -0.029 0.000 0.877 204 I N 1.671 122.217 120.570 -0.039 0.000 2.297 204 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 204 I C 0.819 176.897 176.117 -0.064 0.000 1.033 204 I CA -0.887 60.386 61.300 -0.044 0.000 1.253 204 I CB 1.116 39.091 38.000 -0.042 0.000 1.396 204 I HN 0.130 nan 8.210 nan 0.000 0.476 205 V N 4.133 124.013 119.914 -0.055 0.000 2.716 205 V HA 0.623 4.742 4.120 -0.000 0.000 0.304 205 V C -0.155 175.904 176.094 -0.059 0.000 1.053 205 V CA -0.559 61.700 62.300 -0.068 0.000 0.984 205 V CB 1.670 33.462 31.823 -0.051 0.000 1.021 205 V HN 0.674 nan 8.190 nan 0.000 0.467 206 K N 2.791 123.150 120.400 -0.068 0.000 2.739 206 K HA 0.374 4.693 4.320 -0.000 0.000 0.288 206 K C -0.932 175.668 176.600 -0.001 0.000 1.142 206 K CA -0.005 56.258 56.287 -0.040 0.000 1.060 206 K CB 1.852 34.317 32.500 -0.059 0.000 1.338 206 K HN 1.139 nan 8.250 nan 0.000 0.514 207 S N 1.368 117.096 115.700 0.046 0.000 2.715 207 S HA 0.887 5.357 4.470 -0.000 0.000 0.307 207 S C -0.485 174.249 174.600 0.223 0.000 1.119 207 S CA -0.809 57.466 58.200 0.124 0.000 0.937 207 S CB 1.561 64.779 63.200 0.031 0.000 1.150 207 S HN 0.425 nan 8.310 nan 0.000 0.521 208 F N -1.213 118.795 119.950 0.096 0.000 2.654 208 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 208 F C -1.587 174.308 175.800 0.158 0.000 1.108 208 F CA -0.999 57.059 58.000 0.098 0.000 0.957 208 F CB 1.268 40.322 39.000 0.090 0.000 1.309 208 F HN 0.489 nan 8.300 nan 0.000 0.446 209 N N 2.471 121.187 118.700 0.028 0.000 2.342 209 N HA 0.364 5.104 4.740 -0.000 0.000 0.293 209 N C 0.276 175.864 175.510 0.129 0.000 1.026 209 N CA -0.747 52.268 53.050 -0.059 0.000 0.857 209 N CB 2.503 40.973 38.487 -0.028 0.000 1.256 209 N HN 0.746 nan 8.380 nan 0.000 0.484 210 R N 0.859 121.427 120.500 0.113 0.000 2.105 210 R HA -0.060 4.279 4.340 -0.000 0.000 0.239 210 R C 1.112 177.477 176.300 0.108 0.000 1.135 210 R CA 1.347 57.558 56.100 0.185 0.000 0.967 210 R CB -0.121 30.226 30.300 0.079 0.000 0.861 210 R HN 0.641 nan 8.270 nan 0.000 0.442 211 A N 0.000 122.850 122.820 0.050 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.056 52.037 0.032 0.000 0.836 211 A CB 0.000 19.002 19.000 0.004 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486