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 2od7_1_A DATA FIRST_RESID -2 DATA SEQUENCE MASMSVSTAS TEMSVRKIAA HMKSNPNAKV IFMVGAGIST SCGIPDFRSP DATA SEQUENCE GTGLYHNLAR LKLPYPEAVF DVDFFQSDPL PFYTLAKELY PGNFRPSKFH DATA SEQUENCE YLLKLFQDKD VLKRVYTQNI DTLERQAGVK DDLIIEAHGS FAHCHCIGCG DATA SEQUENCE KVYPPQVFKS KLAEHPIKDF VKCDVCGELV KPAIVFFGED LPDSFSETWL DATA SEQUENCE NDSEWLREKI XXXXXXXQQP LVIVVGTSLA VYPFASLPEE IPRKVKRVLC DATA SEQUENCE NLETVGDFKA NKRPTDLIVH QYSDEFAEQL VEELGWQEDF EKILTA 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.335 176.300 0.058 0.000 1.140 -2 M CA 0.000 55.341 55.300 0.068 0.000 0.988 -2 M CB 0.000 32.643 32.600 0.071 0.000 1.302 -1 A N 2.854 125.696 122.820 0.037 0.000 2.580 -1 A HA 0.318 4.637 4.320 -0.000 0.000 0.244 -1 A C 0.645 178.240 177.584 0.019 0.000 1.045 -1 A CA 1.118 53.174 52.037 0.031 0.000 0.761 -1 A CB -0.198 18.813 19.000 0.019 0.000 0.962 -1 A HN 0.507 nan 8.150 nan 0.000 0.512 0 S N 2.660 118.382 115.700 0.037 0.000 2.677 0 S HA 0.877 5.347 4.470 -0.000 0.000 0.304 0 S C -0.331 174.295 174.600 0.044 0.000 1.108 0 S CA -0.441 57.769 58.200 0.016 0.000 0.944 0 S CB 1.567 64.798 63.200 0.052 0.000 1.127 0 S HN 1.250 nan 8.310 nan 0.000 0.511 1 M N -0.034 119.595 119.600 0.049 0.000 2.631 1 M HA 0.645 5.124 4.480 -0.000 0.000 0.288 1 M C -0.304 176.147 176.300 0.251 0.000 1.260 1 M CA -0.765 54.605 55.300 0.117 0.000 0.842 1 M CB 1.743 34.396 32.600 0.088 0.000 1.743 1 M HN 0.569 nan 8.290 nan 0.000 0.461 2 S N 0.312 116.136 115.700 0.206 0.000 2.572 2 S HA 0.133 4.602 4.470 -0.000 0.000 0.279 2 S C 0.753 175.486 174.600 0.221 0.000 1.341 2 S CA -0.400 57.921 58.200 0.202 0.000 1.043 2 S CB 1.151 64.417 63.200 0.111 0.000 0.887 2 S HN 0.640 nan 8.310 nan 0.000 0.516 3 V N 3.519 123.453 119.914 0.033 0.000 2.515 3 V HA 0.187 4.307 4.120 -0.000 0.000 0.250 3 V C 0.967 177.036 176.094 -0.041 0.000 1.058 3 V CA 2.504 64.701 62.300 -0.172 0.000 1.064 3 V CB -0.755 30.734 31.823 -0.556 0.000 0.675 3 V HN 1.022 nan 8.190 nan 0.000 0.461 4 S N -2.353 113.341 115.700 -0.010 0.000 2.752 4 S HA 0.445 4.915 4.470 -0.000 0.000 0.284 4 S C 0.650 175.263 174.600 0.021 0.000 1.189 4 S CA 0.408 58.610 58.200 0.003 0.000 0.835 4 S CB 0.762 63.950 63.200 -0.019 0.000 1.192 4 S HN -0.039 nan 8.310 nan 0.000 0.506 5 T N 1.064 115.629 114.554 0.018 0.000 2.867 5 T HA 0.276 4.626 4.350 -0.000 0.000 0.268 5 T C 1.026 175.739 174.700 0.022 0.000 1.057 5 T CA 1.708 63.821 62.100 0.022 0.000 1.136 5 T CB -0.988 67.891 68.868 0.017 0.000 0.874 5 T HN 1.556 nan 8.240 nan 0.000 0.466 6 A N 1.579 124.409 122.820 0.018 0.000 2.598 6 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 6 A C 0.584 178.183 177.584 0.026 0.000 1.032 6 A CA 0.461 52.511 52.037 0.020 0.000 0.760 6 A CB -0.176 18.836 19.000 0.020 0.000 0.946 6 A HN 0.473 nan 8.150 nan 0.000 0.512 7 S N 1.122 116.837 115.700 0.026 0.000 2.508 7 S HA 0.482 4.952 4.470 -0.000 0.000 0.284 7 S C 1.125 175.743 174.600 0.030 0.000 1.192 7 S CA 0.070 58.288 58.200 0.031 0.000 1.070 7 S CB 0.765 63.981 63.200 0.027 0.000 1.004 7 S HN 1.269 nan 8.310 nan 0.000 0.493 8 T N 1.135 115.714 114.554 0.041 0.000 3.054 8 T HA 0.293 4.642 4.350 -0.000 0.000 0.255 8 T C 0.988 175.717 174.700 0.048 0.000 1.035 8 T CA -0.185 61.943 62.100 0.047 0.000 0.941 8 T CB -0.162 68.751 68.868 0.074 0.000 1.026 8 T HN 0.716 nan 8.240 nan 0.000 0.533 9 E N 1.195 121.417 120.200 0.036 0.000 2.118 9 E HA -0.096 4.253 4.350 -0.000 0.000 0.195 9 E C 1.802 178.411 176.600 0.014 0.000 0.992 9 E CA 1.129 57.542 56.400 0.021 0.000 0.804 9 E CB -0.181 29.529 29.700 0.015 0.000 0.741 9 E HN 0.396 nan 8.360 nan 0.000 0.458 10 M N 0.229 119.839 119.600 0.016 0.000 2.193 10 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 10 M C 2.394 178.704 176.300 0.016 0.000 1.071 10 M CA 1.108 56.415 55.300 0.011 0.000 1.140 10 M CB -0.733 31.873 32.600 0.010 0.000 1.369 10 M HN -0.046 nan 8.290 nan 0.000 0.423 11 S N 0.650 116.363 115.700 0.022 0.000 2.370 11 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 11 S C 2.143 176.773 174.600 0.050 0.000 1.033 11 S CA 1.287 59.505 58.200 0.029 0.000 1.011 11 S CB -0.404 62.809 63.200 0.021 0.000 0.852 11 S HN 0.260 nan 8.310 nan 0.000 0.457 12 V N 1.668 121.616 119.914 0.056 0.000 2.358 12 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 12 V C 2.476 178.569 176.094 -0.001 0.000 1.047 12 V CA 1.462 63.792 62.300 0.050 0.000 1.035 12 V CB -0.611 31.217 31.823 0.008 0.000 0.658 12 V HN 0.359 nan 8.190 nan 0.000 0.452 13 R N 0.222 120.716 120.500 -0.010 0.000 2.113 13 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 13 R C 2.427 178.724 176.300 -0.005 0.000 1.142 13 R CA 2.068 58.156 56.100 -0.020 0.000 0.953 13 R CB -0.332 29.960 30.300 -0.013 0.000 0.860 13 R HN 0.524 nan 8.270 nan 0.000 0.438 14 K N 0.048 120.457 120.400 0.015 0.000 2.113 14 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 14 K C 2.087 178.716 176.600 0.049 0.000 1.047 14 K CA 1.671 57.978 56.287 0.034 0.000 0.928 14 K CB -0.243 32.281 32.500 0.039 0.000 0.716 14 K HN 0.261 nan 8.250 nan 0.000 0.446 15 I N 0.830 121.422 120.570 0.037 0.000 2.202 15 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 15 I C 2.552 178.674 176.117 0.008 0.000 1.091 15 I CA 1.078 62.397 61.300 0.032 0.000 1.368 15 I CB -0.444 37.595 38.000 0.065 0.000 1.058 15 I HN 0.140 nan 8.210 nan 0.000 0.410 16 A N 0.772 123.569 122.820 -0.038 0.000 1.940 16 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 16 A C 2.488 180.049 177.584 -0.039 0.000 1.176 16 A CA 1.907 53.891 52.037 -0.090 0.000 0.631 16 A CB -0.724 18.190 19.000 -0.144 0.000 0.814 16 A HN 0.450 nan 8.150 nan 0.000 0.446 17 A N -1.426 121.396 122.820 0.003 0.000 2.016 17 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 17 A C 1.923 179.547 177.584 0.066 0.000 1.162 17 A CA 1.582 53.628 52.037 0.015 0.000 0.662 17 A CB -0.783 18.225 19.000 0.013 0.000 0.812 17 A HN 0.834 nan 8.150 nan 0.000 0.450 18 H N -0.905 118.155 119.070 -0.018 0.000 2.389 18 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 18 H C 1.956 177.279 175.328 -0.008 0.000 1.081 18 H CA 1.645 57.689 56.048 -0.006 0.000 1.345 18 H CB -0.120 29.647 29.762 0.008 0.000 1.393 18 H HN 0.426 nan 8.280 nan 0.000 0.520 19 M N 0.120 119.844 119.600 0.207 0.000 2.254 19 M HA -0.089 4.390 4.480 -0.000 0.000 0.265 19 M C 2.187 178.518 176.300 0.051 0.000 1.066 19 M CA 1.376 56.746 55.300 0.117 0.000 1.123 19 M CB 0.142 32.738 32.600 -0.008 0.000 1.388 19 M HN 0.158 nan 8.290 nan 0.000 0.425 20 K N -0.272 120.136 120.400 0.013 0.000 2.103 20 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 20 K C 2.009 178.611 176.600 0.002 0.000 1.052 20 K CA 1.223 57.508 56.287 -0.003 0.000 0.945 20 K CB 0.034 32.519 32.500 -0.025 0.000 0.722 20 K HN 0.124 nan 8.250 nan 0.000 0.443 21 S N 0.957 116.651 115.700 -0.010 0.000 2.453 21 S HA 0.006 4.475 4.470 -0.000 0.000 0.231 21 S C 0.417 174.989 174.600 -0.045 0.000 1.005 21 S CA 0.682 58.858 58.200 -0.040 0.000 0.949 21 S CB -0.029 63.121 63.200 -0.084 0.000 0.774 21 S HN 0.286 nan 8.310 nan 0.000 0.510 22 N N 1.521 120.212 118.700 -0.014 0.000 2.844 22 N HA 0.172 4.912 4.740 -0.000 0.000 0.268 22 N C -2.409 173.131 175.510 0.049 0.000 1.574 22 N CA -0.925 52.127 53.050 0.002 0.000 0.838 22 N CB 1.460 39.946 38.487 -0.001 0.000 1.177 22 N HN 0.254 nan 8.380 nan 0.000 0.495 23 P HA -0.035 nan 4.420 nan 0.000 0.223 23 P C 0.206 177.546 177.300 0.067 0.000 1.151 23 P CA 1.060 64.194 63.100 0.057 0.000 0.787 23 P CB 0.389 32.115 31.700 0.044 0.000 0.788 24 N N -0.266 118.469 118.700 0.059 0.000 2.268 24 N HA 0.229 4.969 4.740 -0.000 0.000 0.204 24 N C 0.567 176.138 175.510 0.102 0.000 1.124 24 N CA -0.088 53.004 53.050 0.070 0.000 0.838 24 N CB -0.053 38.465 38.487 0.051 0.000 0.994 24 N HN 0.167 nan 8.380 nan 0.000 0.489 25 A N 0.399 123.287 122.820 0.113 0.000 2.252 25 A HA 0.667 4.987 4.320 -0.000 0.000 0.305 25 A C 0.196 177.907 177.584 0.212 0.000 1.097 25 A CA -0.278 51.852 52.037 0.154 0.000 0.849 25 A CB 1.050 20.134 19.000 0.141 0.000 1.142 25 A HN 0.110 nan 8.150 nan 0.000 0.499 26 K N -0.871 119.716 120.400 0.312 0.000 2.466 26 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 26 K C -1.756 175.048 176.600 0.339 0.000 1.011 26 K CA -0.739 55.740 56.287 0.321 0.000 0.871 26 K CB 2.483 35.178 32.500 0.326 0.000 1.404 26 K HN 0.372 nan 8.250 nan 0.000 0.450 27 V N 2.299 122.374 119.914 0.269 0.000 2.540 27 V HA 0.400 4.519 4.120 -0.000 0.000 0.302 27 V C -0.590 175.580 176.094 0.128 0.000 1.035 27 V CA -0.940 61.453 62.300 0.155 0.000 0.873 27 V CB 1.703 33.592 31.823 0.110 0.000 0.992 27 V HN 0.583 nan 8.190 nan 0.000 0.428 28 I N 4.394 125.022 120.570 0.097 0.000 2.331 28 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 28 I C -0.454 175.688 176.117 0.041 0.000 0.998 28 I CA -0.017 61.378 61.300 0.157 0.000 1.267 28 I CB 1.080 39.235 38.000 0.259 0.000 1.386 28 I HN 0.438 nan 8.210 nan 0.000 0.476 29 F N 6.306 126.382 119.950 0.209 0.000 2.422 29 F HA 0.519 5.046 4.527 -0.000 0.000 0.333 29 F C 0.330 176.268 175.800 0.229 0.000 1.095 29 F CA -0.543 57.576 58.000 0.197 0.000 1.038 29 F CB 1.467 40.576 39.000 0.181 0.000 1.156 29 F HN 0.233 nan 8.300 nan 0.000 0.483 30 M N 4.793 124.605 119.600 0.352 0.000 2.197 30 M HA 0.615 5.094 4.480 -0.000 0.000 0.301 30 M C -1.253 175.235 176.300 0.312 0.000 0.987 30 M CA -0.802 54.684 55.300 0.310 0.000 0.921 30 M CB 2.039 34.666 32.600 0.044 0.000 1.569 30 M HN 0.376 nan 8.290 nan 0.000 0.431 31 V N -0.188 119.921 119.914 0.324 0.000 3.007 31 V HA 1.125 5.245 4.120 -0.000 0.000 0.311 31 V C -0.439 175.660 176.094 0.009 0.000 1.120 31 V CA -0.404 61.970 62.300 0.124 0.000 0.980 31 V CB 1.579 33.455 31.823 0.088 0.000 1.033 31 V HN 0.914 nan 8.190 nan 0.000 0.429 32 G N 0.290 109.047 108.800 -0.071 0.000 3.166 32 G HA2 0.677 4.636 3.960 -0.000 0.000 0.267 32 G HA3 0.677 4.636 3.960 -0.000 0.000 0.267 32 G C 0.633 175.471 174.900 -0.104 0.000 1.256 32 G CA -0.097 44.922 45.100 -0.134 0.000 0.859 32 G HN 1.446 nan 8.290 nan 0.000 0.590 33 A N -0.723 122.048 122.820 -0.082 0.000 2.121 33 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 33 A C 2.437 179.988 177.584 -0.054 0.000 1.154 33 A CA 2.202 54.209 52.037 -0.050 0.000 0.679 33 A CB -0.905 18.088 19.000 -0.012 0.000 0.795 33 A HN 1.268 nan 8.150 nan 0.000 0.458 34 G N 1.254 110.008 108.800 -0.077 0.000 2.442 34 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.219 34 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.219 34 G C 1.478 176.309 174.900 -0.115 0.000 1.141 34 G CA 1.230 46.280 45.100 -0.084 0.000 0.763 34 G HN 0.933 nan 8.290 nan 0.000 0.554 35 I N -1.917 118.540 120.570 -0.189 0.000 2.756 35 I HA 0.085 4.254 4.170 -0.000 0.000 0.262 35 I C 1.760 177.825 176.117 -0.086 0.000 1.225 35 I CA 1.409 62.548 61.300 -0.268 0.000 1.472 35 I CB 0.128 37.841 38.000 -0.479 0.000 1.094 35 I HN -0.019 nan 8.210 nan 0.000 0.454 36 S N 0.541 116.251 115.700 0.018 0.000 2.539 36 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 36 S C 1.782 176.390 174.600 0.014 0.000 0.987 36 S CA 0.643 58.907 58.200 0.106 0.000 0.929 36 S CB 0.001 63.245 63.200 0.074 0.000 0.832 36 S HN 0.696 nan 8.310 nan 0.000 0.492 37 T N 1.148 115.699 114.554 -0.005 0.000 2.788 37 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 37 T C 2.022 176.720 174.700 -0.002 0.000 1.044 37 T CA 1.575 63.668 62.100 -0.012 0.000 1.139 37 T CB -0.652 68.213 68.868 -0.006 0.000 0.867 37 T HN 0.464 nan 8.240 nan 0.000 0.454 38 S N 0.530 116.237 115.700 0.013 0.000 2.515 38 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 38 S C 1.956 176.588 174.600 0.054 0.000 0.987 38 S CA 0.480 58.692 58.200 0.020 0.000 0.936 38 S CB -1.298 61.918 63.200 0.026 0.000 0.766 38 S HN 0.686 nan 8.310 nan 0.000 0.528 39 C N 1.209 120.547 119.300 0.063 0.000 2.522 39 C HA 0.542 5.001 4.460 -0.000 0.000 0.271 39 C C 2.112 177.179 174.990 0.129 0.000 1.425 39 C CA -0.236 58.841 59.018 0.097 0.000 1.751 39 C CB -1.509 26.280 27.740 0.082 0.000 1.775 39 C HN 0.849 nan 8.230 nan 0.000 0.557 40 G N 0.988 109.828 108.800 0.067 0.000 2.143 40 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.249 40 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.249 40 G C -0.025 174.884 174.900 0.016 0.000 0.981 40 G CA -0.252 44.905 45.100 0.096 0.000 0.665 40 G HN 0.587 nan 8.290 nan 0.000 0.528 41 I N 3.108 123.519 120.570 -0.266 0.000 2.587 41 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 41 I C -0.980 175.037 176.117 -0.167 0.000 1.134 41 I CA -1.299 59.674 61.300 -0.545 0.000 1.410 41 I CB 0.561 38.225 38.000 -0.560 0.000 1.392 41 I HN 0.018 nan 8.210 nan 0.000 0.545 42 P HA 0.054 nan 4.420 nan 0.000 0.276 42 P C -0.841 176.502 177.300 0.072 0.000 1.235 42 P CA -0.312 62.814 63.100 0.043 0.000 0.772 42 P CB 0.895 32.656 31.700 0.102 0.000 0.871 43 D N 2.953 123.391 120.400 0.064 0.000 2.325 43 D HA 0.017 4.657 4.640 -0.000 0.000 0.251 43 D C 1.074 177.433 176.300 0.099 0.000 1.196 43 D CA -0.586 53.465 54.000 0.085 0.000 0.866 43 D CB 0.122 40.915 40.800 -0.013 0.000 1.101 43 D HN 0.329 nan 8.370 nan 0.000 0.476 44 F N 2.980 122.968 119.950 0.062 0.000 2.408 44 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 44 F C 1.492 177.375 175.800 0.138 0.000 1.090 44 F CA 0.367 58.412 58.000 0.076 0.000 1.427 44 F CB -0.126 38.898 39.000 0.039 0.000 1.070 44 F HN 0.187 nan 8.300 nan 0.000 0.549 45 R N 0.428 120.544 120.500 -0.640 0.000 2.297 45 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 45 R C 0.716 176.891 176.300 -0.208 0.000 0.943 45 R CA 0.432 56.282 56.100 -0.417 0.000 1.038 45 R CB 0.017 29.991 30.300 -0.544 0.000 0.957 45 R HN 0.240 nan 8.270 nan 0.000 0.484 46 S N 1.595 117.174 115.700 -0.201 0.000 2.430 46 S HA 0.231 4.700 4.470 -0.000 0.000 0.289 46 S C -1.930 172.361 174.600 -0.514 0.000 1.143 46 S CA -1.915 56.114 58.200 -0.285 0.000 1.067 46 S CB 1.088 64.193 63.200 -0.158 0.000 0.964 46 S HN -0.122 nan 8.310 nan 0.000 0.485 47 P HA 0.036 nan 4.420 nan 0.000 0.226 47 P C 1.264 178.413 177.300 -0.251 0.000 1.146 47 P CA 0.705 63.206 63.100 -0.998 0.000 0.773 47 P CB -0.131 31.154 31.700 -0.691 0.000 0.772 48 G N -0.764 107.946 108.800 -0.151 0.000 2.848 48 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 48 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 48 G C 0.489 175.421 174.900 0.053 0.000 1.152 48 G CA 0.394 45.493 45.100 -0.002 0.000 0.789 48 G HN 0.360 nan 8.290 nan 0.000 0.531 49 T N -3.541 111.032 114.554 0.032 0.000 2.929 49 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 49 T C 1.586 176.395 174.700 0.181 0.000 1.014 49 T CA 0.135 62.293 62.100 0.097 0.000 1.051 49 T CB 1.943 70.860 68.868 0.081 0.000 1.028 49 T HN -0.021 nan 8.240 nan 0.000 0.485 50 G N 0.707 109.611 108.800 0.173 0.000 2.422 50 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 50 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 50 G C 1.245 176.241 174.900 0.161 0.000 1.146 50 G CA 0.747 45.957 45.100 0.184 0.000 0.769 50 G HN 0.662 nan 8.290 nan 0.000 0.547 51 L N -0.135 121.170 121.223 0.137 0.000 1.989 51 L HA -0.075 4.264 4.340 -0.000 0.000 0.211 51 L C 2.487 179.415 176.870 0.097 0.000 1.071 51 L CA 2.093 57.005 54.840 0.119 0.000 0.749 51 L CB -1.114 41.027 42.059 0.137 0.000 0.890 51 L HN 0.377 nan 8.230 nan 0.000 0.431 52 Y N -0.369 119.899 120.300 -0.054 0.000 2.102 52 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 52 Y C 2.692 178.459 175.900 -0.222 0.000 1.178 52 Y CA 2.410 60.403 58.100 -0.179 0.000 1.146 52 Y CB -0.294 37.975 38.460 -0.318 0.000 0.968 52 Y HN 0.403 nan 8.280 nan 0.000 0.504 53 H N -0.547 118.652 119.070 0.216 0.000 2.470 53 H HA -0.062 4.494 4.556 -0.000 0.000 0.289 53 H C 1.765 177.100 175.328 0.012 0.000 1.033 53 H CA 1.154 57.271 56.048 0.115 0.000 1.331 53 H CB -0.148 29.711 29.762 0.161 0.000 1.414 53 H HN 0.443 nan 8.280 nan 0.000 0.545 54 N N 0.704 119.462 118.700 0.097 0.000 2.216 54 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 54 N C 2.186 177.697 175.510 0.002 0.000 1.017 54 N CA 0.397 53.483 53.050 0.060 0.000 0.861 54 N CB -0.197 38.332 38.487 0.070 0.000 0.986 54 N HN 0.301 nan 8.380 nan 0.000 0.428 55 L N 0.412 121.597 121.223 -0.062 0.000 2.109 55 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 55 L C 2.366 179.137 176.870 -0.166 0.000 1.086 55 L CA 0.904 55.677 54.840 -0.111 0.000 0.760 55 L CB -0.438 41.530 42.059 -0.152 0.000 0.910 55 L HN 0.089 nan 8.230 nan 0.000 0.437 56 A N 0.091 122.759 122.820 -0.254 0.000 1.902 56 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 56 A C 2.386 179.929 177.584 -0.068 0.000 1.181 56 A CA 1.337 53.244 52.037 -0.217 0.000 0.623 56 A CB -0.472 18.371 19.000 -0.261 0.000 0.818 56 A HN 0.276 nan 8.150 nan 0.000 0.443 57 R N -0.606 119.885 120.500 -0.015 0.000 2.105 57 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 57 R C 1.544 177.855 176.300 0.020 0.000 1.135 57 R CA 1.300 57.412 56.100 0.020 0.000 0.967 57 R CB -0.469 29.856 30.300 0.042 0.000 0.861 57 R HN 0.515 nan 8.270 nan 0.000 0.442 58 L N 0.984 122.216 121.223 0.015 0.000 2.622 58 L HA -0.011 4.328 4.340 -0.000 0.000 0.233 58 L C 0.358 177.254 176.870 0.043 0.000 1.156 58 L CA 0.613 55.476 54.840 0.037 0.000 0.866 58 L CB -0.171 41.920 42.059 0.053 0.000 0.980 58 L HN 0.200 nan 8.230 nan 0.000 0.448 59 K N -1.071 119.337 120.400 0.012 0.000 3.339 59 K HA -0.206 4.114 4.320 -0.000 0.000 0.299 59 K C 0.162 176.750 176.600 -0.019 0.000 1.270 59 K CA 0.264 56.559 56.287 0.014 0.000 0.875 59 K CB -1.958 30.576 32.500 0.056 0.000 1.298 59 K HN 0.138 nan 8.250 nan 0.000 0.485 60 L N 2.475 123.634 121.223 -0.107 0.000 2.540 60 L HA 0.009 4.349 4.340 -0.000 0.000 0.276 60 L C -0.742 175.962 176.870 -0.277 0.000 1.212 60 L CA -0.537 54.111 54.840 -0.319 0.000 0.893 60 L CB 0.541 42.388 42.059 -0.353 0.000 1.138 60 L HN -0.054 nan 8.230 nan 0.000 0.491 61 P HA -0.036 nan 4.420 nan 0.000 0.218 61 P C -1.226 176.114 177.300 0.066 0.000 1.152 61 P CA 1.071 64.120 63.100 -0.084 0.000 0.826 61 P CB 0.017 31.729 31.700 0.021 0.000 0.790 62 Y N -7.058 113.129 120.300 -0.188 0.000 2.641 62 Y HA 0.538 5.088 4.550 -0.000 0.000 0.333 62 Y C -2.436 173.384 175.900 -0.134 0.000 1.174 62 Y CA -2.567 55.452 58.100 -0.136 0.000 1.057 62 Y CB -0.389 38.010 38.460 -0.102 0.000 1.322 62 Y HN -0.417 nan 8.280 nan 0.000 0.457 63 P HA -0.167 nan 4.420 nan 0.000 0.214 63 P C 0.728 178.126 177.300 0.163 0.000 1.163 63 P CA 2.422 65.559 63.100 0.061 0.000 0.889 63 P CB 0.263 31.943 31.700 -0.034 0.000 0.790 64 E N -1.069 119.266 120.200 0.226 0.000 2.472 64 E HA -0.045 4.304 4.350 -0.000 0.000 0.200 64 E C 1.816 178.384 176.600 -0.055 0.000 1.046 64 E CA 0.438 57.002 56.400 0.274 0.000 0.871 64 E CB -0.330 29.484 29.700 0.190 0.000 0.806 64 E HN 0.179 nan 8.360 nan 0.000 0.533 65 A N 0.705 123.181 122.820 -0.574 0.000 2.067 65 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 65 A C 2.281 179.604 177.584 -0.435 0.000 1.158 65 A CA 0.610 52.224 52.037 -0.706 0.000 0.661 65 A CB -0.376 17.815 19.000 -1.348 0.000 0.801 65 A HN 0.227 nan 8.150 nan 0.000 0.452 66 V N -1.379 118.262 119.914 -0.455 0.000 2.720 66 V HA -0.126 3.993 4.120 -0.000 0.000 0.256 66 V C 0.968 176.656 176.094 -0.676 0.000 1.082 66 V CA 1.443 63.462 62.300 -0.469 0.000 1.101 66 V CB -0.587 30.850 31.823 -0.643 0.000 0.693 66 V HN 0.580 nan 8.190 nan 0.000 0.479 67 F N -0.068 119.644 119.950 -0.397 0.000 2.908 67 F HA 0.408 4.934 4.527 -0.000 0.000 0.328 67 F C 0.335 175.853 175.800 -0.470 0.000 1.211 67 F CA -0.494 56.935 58.000 -0.951 0.000 1.291 67 F CB 0.544 39.212 39.000 -0.552 0.000 0.962 67 F HN 0.084 nan 8.300 nan 0.000 0.505 68 D N 0.437 120.828 120.400 -0.015 0.000 2.502 68 D HA 0.217 4.856 4.640 -0.000 0.000 0.249 68 D C 0.961 177.514 176.300 0.421 0.000 1.092 68 D CA -0.170 53.996 54.000 0.278 0.000 0.839 68 D CB 2.588 43.519 40.800 0.218 0.000 1.264 68 D HN -0.013 nan 8.370 nan 0.000 0.511 69 V N 3.670 123.832 119.914 0.414 0.000 2.261 69 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 69 V C 1.823 178.077 176.094 0.266 0.000 1.047 69 V CA 1.553 64.057 62.300 0.340 0.000 1.015 69 V CB -0.392 31.542 31.823 0.185 0.000 0.642 69 V HN 0.600 nan 8.190 nan 0.000 0.446 70 D N -0.453 120.071 120.400 0.207 0.000 2.123 70 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 70 D C 1.889 178.260 176.300 0.118 0.000 0.992 70 D CA 1.427 55.511 54.000 0.140 0.000 0.833 70 D CB -0.356 40.525 40.800 0.134 0.000 0.954 70 D HN 0.439 nan 8.370 nan 0.000 0.455 71 F N 0.417 120.430 119.950 0.105 0.000 2.102 71 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 71 F C 2.154 178.011 175.800 0.095 0.000 1.105 71 F CA 1.036 59.076 58.000 0.067 0.000 1.239 71 F CB -0.443 38.562 39.000 0.009 0.000 0.991 71 F HN -0.101 nan 8.300 nan 0.000 0.474 72 F N 1.276 121.283 119.950 0.096 0.000 2.126 72 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 72 F C 2.381 178.101 175.800 -0.132 0.000 1.096 72 F CA 2.068 60.088 58.000 0.032 0.000 1.255 72 F CB -0.814 38.287 39.000 0.169 0.000 0.997 72 F HN 0.079 nan 8.300 nan 0.000 0.479 73 Q N -0.319 119.376 119.800 -0.177 0.000 2.167 73 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 73 Q C 2.468 178.279 176.000 -0.315 0.000 0.970 73 Q CA 1.798 57.439 55.803 -0.268 0.000 0.855 73 Q CB -0.250 28.432 28.738 -0.093 0.000 0.911 73 Q HN 0.582 nan 8.270 nan 0.000 0.438 74 S N -0.285 115.210 115.700 -0.342 0.000 2.406 74 S HA -0.092 4.377 4.470 -0.000 0.000 0.228 74 S C 0.433 174.761 174.600 -0.454 0.000 1.020 74 S CA 0.978 58.958 58.200 -0.367 0.000 0.965 74 S CB 0.360 63.334 63.200 -0.377 0.000 0.798 74 S HN 0.249 nan 8.310 nan 0.000 0.488 75 D N 0.569 120.596 120.400 -0.622 0.000 2.296 75 D HA 0.284 4.923 4.640 -0.000 0.000 0.224 75 D C -2.748 173.280 176.300 -0.454 0.000 1.324 75 D CA -1.374 52.307 54.000 -0.532 0.000 0.940 75 D CB 1.609 42.124 40.800 -0.474 0.000 1.492 75 D HN -0.026 nan 8.370 nan 0.000 0.531 76 P HA -0.005 nan 4.420 nan 0.000 0.236 76 P C 1.640 178.864 177.300 -0.127 0.000 1.177 76 P CA -0.174 62.615 63.100 -0.519 0.000 0.773 76 P CB 0.604 31.663 31.700 -1.068 0.000 0.878 77 L N 1.341 122.398 121.223 -0.277 0.000 1.989 77 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 77 L C -0.678 176.320 176.870 0.214 0.000 1.071 77 L CA 2.659 57.519 54.840 0.034 0.000 0.749 77 L CB -2.270 39.853 42.059 0.106 0.000 0.890 77 L HN -0.015 nan 8.230 nan 0.000 0.431 78 P HA -0.264 nan 4.420 nan 0.000 0.216 78 P C 1.708 179.122 177.300 0.189 0.000 1.157 78 P CA 1.846 65.052 63.100 0.176 0.000 0.880 78 P CB -0.250 31.563 31.700 0.188 0.000 0.791 79 F N -2.042 118.043 119.950 0.225 0.000 2.206 79 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 79 F C 2.095 178.073 175.800 0.296 0.000 1.090 79 F CA 1.162 59.279 58.000 0.195 0.000 1.323 79 F CB -0.699 38.471 39.000 0.284 0.000 1.028 79 F HN -0.167 nan 8.300 nan 0.000 0.492 80 Y N 0.967 121.470 120.300 0.338 0.000 2.181 80 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 80 Y C 2.699 178.634 175.900 0.058 0.000 1.146 80 Y CA 2.096 60.349 58.100 0.256 0.000 1.164 80 Y CB -1.189 37.455 38.460 0.306 0.000 0.982 80 Y HN 0.016 nan 8.280 nan 0.000 0.515 81 T N 0.647 115.319 114.554 0.196 0.000 2.746 81 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 81 T C 2.077 176.785 174.700 0.013 0.000 1.039 81 T CA 1.480 63.638 62.100 0.096 0.000 1.142 81 T CB -0.755 68.170 68.868 0.095 0.000 0.866 81 T HN 0.333 nan 8.240 nan 0.000 0.444 82 L N 0.919 122.105 121.223 -0.062 0.000 2.012 82 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 82 L C 2.736 179.529 176.870 -0.128 0.000 1.073 82 L CA 1.777 56.542 54.840 -0.125 0.000 0.748 82 L CB -0.602 41.301 42.059 -0.261 0.000 0.891 82 L HN 0.273 nan 8.230 nan 0.000 0.431 83 A N -0.306 122.379 122.820 -0.224 0.000 1.940 83 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 83 A C 2.402 179.961 177.584 -0.042 0.000 1.176 83 A CA 2.074 54.034 52.037 -0.128 0.000 0.631 83 A CB -0.615 18.418 19.000 0.056 0.000 0.814 83 A HN 0.551 nan 8.150 nan 0.000 0.446 84 K N -0.319 120.064 120.400 -0.029 0.000 2.097 84 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 84 K C 2.002 178.608 176.600 0.011 0.000 1.050 84 K CA 1.721 57.991 56.287 -0.028 0.000 0.938 84 K CB -0.122 32.365 32.500 -0.022 0.000 0.718 84 K HN 0.555 nan 8.250 nan 0.000 0.442 85 E N 0.229 120.454 120.200 0.040 0.000 2.158 85 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 85 E C 1.471 178.188 176.600 0.195 0.000 0.982 85 E CA 0.716 57.177 56.400 0.101 0.000 0.823 85 E CB 0.185 29.950 29.700 0.108 0.000 0.766 85 E HN 0.311 nan 8.360 nan 0.000 0.468 86 L N 0.421 121.724 121.223 0.133 0.000 2.640 86 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 86 L C 0.036 176.947 176.870 0.068 0.000 1.123 86 L CA -0.473 54.474 54.840 0.180 0.000 0.900 86 L CB 0.100 42.211 42.059 0.087 0.000 1.146 86 L HN 0.189 nan 8.230 nan 0.000 0.484 87 Y N 3.460 123.659 120.300 -0.167 0.000 2.620 87 Y HA 0.050 4.600 4.550 -0.000 0.000 0.330 87 Y C -1.756 174.056 175.900 -0.147 0.000 1.186 87 Y CA -1.786 56.081 58.100 -0.388 0.000 1.467 87 Y CB 0.352 38.618 38.460 -0.323 0.000 1.262 87 Y HN -0.053 nan 8.280 nan 0.000 0.550 88 P HA 0.091 nan 4.420 nan 0.000 0.265 88 P C 0.423 177.764 177.300 0.068 0.000 1.187 88 P CA 1.668 64.712 63.100 -0.093 0.000 0.766 88 P CB 0.538 32.149 31.700 -0.148 0.000 0.820 89 G N 2.641 111.480 108.800 0.064 0.000 2.184 89 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 89 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 89 G C 0.967 175.837 174.900 -0.049 0.000 0.995 89 G CA -0.262 44.858 45.100 0.034 0.000 0.651 89 G HN 0.507 nan 8.290 nan 0.000 0.511 90 N N -0.257 118.371 118.700 -0.120 0.000 2.353 90 N HA 0.302 5.042 4.740 -0.000 0.000 0.185 90 N C -0.043 174.951 175.510 -0.860 0.000 1.098 90 N CA 0.616 53.391 53.050 -0.459 0.000 0.872 90 N CB 0.117 38.243 38.487 -0.601 0.000 0.970 90 N HN 0.441 nan 8.380 nan 0.000 0.467 91 F N -0.176 119.769 119.950 -0.008 0.000 2.640 91 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 91 F C 0.395 176.179 175.800 -0.027 0.000 1.077 91 F CA -1.060 56.931 58.000 -0.014 0.000 0.965 91 F CB 1.195 40.183 39.000 -0.019 0.000 1.351 91 F HN -0.442 nan 8.300 nan 0.000 0.487 92 R N 0.678 121.271 120.500 0.155 0.000 2.740 92 R HA 0.534 4.874 4.340 -0.000 0.000 0.282 92 R C -2.826 173.483 176.300 0.014 0.000 0.969 92 R CA -2.687 53.456 56.100 0.071 0.000 0.918 92 R CB 1.265 31.617 30.300 0.087 0.000 1.175 92 R HN 0.221 nan 8.270 nan 0.000 0.464 93 P HA 0.044 nan 4.420 nan 0.000 0.269 93 P C -0.075 177.193 177.300 -0.054 0.000 1.215 93 P CA -0.131 62.781 63.100 -0.314 0.000 0.780 93 P CB 0.555 31.863 31.700 -0.652 0.000 0.898 94 S N 1.130 116.957 115.700 0.211 0.000 2.655 94 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 94 S C 1.310 176.081 174.600 0.285 0.000 1.240 94 S CA -0.458 57.906 58.200 0.274 0.000 0.986 94 S CB 0.641 64.035 63.200 0.323 0.000 0.985 94 S HN 0.428 nan 8.310 nan 0.000 0.562 95 K N -0.453 120.141 120.400 0.324 0.000 2.103 95 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 95 K C 1.808 178.654 176.600 0.411 0.000 1.048 95 K CA 1.554 58.079 56.287 0.397 0.000 0.930 95 K CB -0.392 32.312 32.500 0.339 0.000 0.716 95 K HN 0.675 nan 8.250 nan 0.000 0.444 96 F N 1.055 121.097 119.950 0.153 0.000 2.146 96 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 96 F C 1.797 177.540 175.800 -0.094 0.000 1.096 96 F CA 1.871 59.878 58.000 0.011 0.000 1.275 96 F CB -0.250 38.693 39.000 -0.095 0.000 1.008 96 F HN 0.175 nan 8.300 nan 0.000 0.480 97 H N -1.784 117.313 119.070 0.046 0.000 2.353 97 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 97 H C 1.918 177.111 175.328 -0.225 0.000 1.103 97 H CA 2.616 58.561 56.048 -0.171 0.000 1.293 97 H CB -0.674 28.939 29.762 -0.248 0.000 1.372 97 H HN 0.401 nan 8.280 nan 0.000 0.501 98 Y N -0.570 119.806 120.300 0.125 0.000 2.439 98 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 98 Y C 2.346 178.382 175.900 0.227 0.000 1.130 98 Y CA 0.055 58.239 58.100 0.141 0.000 1.254 98 Y CB 0.068 38.583 38.460 0.091 0.000 1.000 98 Y HN 0.160 nan 8.280 nan 0.000 0.554 99 L N 0.090 121.446 121.223 0.222 0.000 2.046 99 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 99 L C 1.900 178.591 176.870 -0.299 0.000 1.077 99 L CA 1.578 56.345 54.840 -0.121 0.000 0.747 99 L CB -0.515 41.239 42.059 -0.509 0.000 0.896 99 L HN 0.179 nan 8.230 nan 0.000 0.432 100 L N -0.367 120.552 121.223 -0.506 0.000 2.042 100 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 100 L C 2.615 179.457 176.870 -0.047 0.000 1.076 100 L CA 1.581 56.174 54.840 -0.411 0.000 0.749 100 L CB -0.786 41.027 42.059 -0.410 0.000 0.893 100 L HN 0.273 nan 8.230 nan 0.000 0.432 101 K N 0.898 121.326 120.400 0.046 0.000 2.057 101 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 101 K C 1.955 178.655 176.600 0.166 0.000 1.050 101 K CA 1.318 57.679 56.287 0.124 0.000 0.935 101 K CB -0.517 32.097 32.500 0.191 0.000 0.715 101 K HN 0.096 nan 8.250 nan 0.000 0.439 102 L N 0.012 121.377 121.223 0.237 0.000 2.079 102 L HA -0.040 4.299 4.340 -0.000 0.000 0.210 102 L C 1.846 178.867 176.870 0.251 0.000 1.081 102 L CA 1.699 56.687 54.840 0.247 0.000 0.752 102 L CB -0.644 41.632 42.059 0.361 0.000 0.896 102 L HN 0.115 nan 8.230 nan 0.000 0.433 103 F N 0.083 120.081 119.950 0.080 0.000 2.134 103 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 103 F C 2.764 178.604 175.800 0.066 0.000 1.097 103 F CA 1.758 59.840 58.000 0.136 0.000 1.264 103 F CB -0.975 38.160 39.000 0.226 0.000 1.001 103 F HN 0.315 nan 8.300 nan 0.000 0.479 104 Q N 0.147 120.087 119.800 0.233 0.000 2.124 104 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 104 Q C 1.524 177.551 176.000 0.045 0.000 0.977 104 Q CA 1.903 57.777 55.803 0.118 0.000 0.850 104 Q CB -0.132 28.661 28.738 0.091 0.000 0.901 104 Q HN 0.241 nan 8.270 nan 0.000 0.429 105 D N 0.073 120.488 120.400 0.025 0.000 2.219 105 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 105 D C 1.072 177.302 176.300 -0.117 0.000 0.970 105 D CA 0.867 54.846 54.000 -0.035 0.000 0.851 105 D CB 0.144 40.920 40.800 -0.040 0.000 0.943 105 D HN 0.102 nan 8.370 nan 0.000 0.488 106 K N 0.624 120.912 120.400 -0.187 0.000 2.417 106 K HA 0.005 4.324 4.320 -0.000 0.000 0.196 106 K C -0.135 176.380 176.600 -0.142 0.000 1.023 106 K CA -0.065 56.042 56.287 -0.298 0.000 1.122 106 K CB 0.494 32.611 32.500 -0.639 0.000 0.850 106 K HN -0.080 nan 8.250 nan 0.000 0.521 107 D N 0.427 120.796 120.400 -0.052 0.000 2.772 107 D HA -0.128 4.512 4.640 -0.000 0.000 0.233 107 D C 0.181 176.508 176.300 0.045 0.000 1.143 107 D CA 0.826 54.830 54.000 0.006 0.000 0.700 107 D CB -1.053 39.748 40.800 0.001 0.000 1.076 107 D HN 0.148 nan 8.370 nan 0.000 0.430 108 V N -2.135 117.817 119.914 0.063 0.000 3.085 108 V HA 0.467 4.587 4.120 -0.000 0.000 0.345 108 V C 0.255 176.509 176.094 0.268 0.000 1.397 108 V CA -0.634 61.741 62.300 0.126 0.000 1.165 108 V CB 0.631 32.478 31.823 0.041 0.000 1.153 108 V HN 0.177 nan 8.190 nan 0.000 0.495 109 L N 1.346 122.721 121.223 0.253 0.000 2.277 109 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 109 L C 1.137 178.081 176.870 0.124 0.000 1.028 109 L CA 0.034 55.043 54.840 0.281 0.000 0.835 109 L CB 1.573 43.801 42.059 0.282 0.000 1.215 109 L HN 0.149 nan 8.230 nan 0.000 0.425 110 K N 3.195 123.633 120.400 0.063 0.000 2.007 110 K HA 0.110 4.430 4.320 -0.000 0.000 0.206 110 K C 0.224 176.757 176.600 -0.111 0.000 1.047 110 K CA 1.199 57.394 56.287 -0.155 0.000 0.937 110 K CB 0.158 32.412 32.500 -0.411 0.000 0.718 110 K HN 0.592 nan 8.250 nan 0.000 0.438 111 R N -1.737 118.769 120.500 0.009 0.000 2.664 111 R HA 0.399 4.739 4.340 -0.000 0.000 0.266 111 R C -2.165 174.199 176.300 0.107 0.000 1.046 111 R CA -0.507 55.579 56.100 -0.024 0.000 0.885 111 R CB 1.717 31.966 30.300 -0.086 0.000 1.254 111 R HN -0.077 nan 8.270 nan 0.000 0.465 112 V N 4.543 124.470 119.914 0.021 0.000 2.378 112 V HA 0.548 4.667 4.120 -0.000 0.000 0.288 112 V C -1.425 174.674 176.094 0.010 0.000 1.016 112 V CA -0.411 61.961 62.300 0.119 0.000 0.840 112 V CB 1.057 32.943 31.823 0.105 0.000 0.994 112 V HN 0.700 nan 8.190 nan 0.000 0.431 113 Y N 4.163 124.575 120.300 0.187 0.000 2.367 113 Y HA 0.563 5.113 4.550 -0.000 0.000 0.342 113 Y C 0.727 176.823 175.900 0.326 0.000 0.979 113 Y CA -0.111 58.126 58.100 0.229 0.000 1.161 113 Y CB 1.897 40.439 38.460 0.136 0.000 1.155 113 Y HN 0.608 nan 8.280 nan 0.000 0.503 114 T N 3.294 118.033 114.554 0.310 0.000 2.829 114 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 114 T C 0.418 174.969 174.700 -0.249 0.000 0.999 114 T CA -0.694 61.453 62.100 0.078 0.000 0.983 114 T CB 0.968 69.855 68.868 0.032 0.000 0.968 114 T HN 0.825 nan 8.240 nan 0.000 0.446 115 Q N 2.939 122.337 119.800 -0.670 0.000 2.319 115 Q HA 0.223 4.563 4.340 -0.000 0.000 0.202 115 Q C 0.013 175.775 176.000 -0.396 0.000 0.896 115 Q CA -0.430 54.809 55.803 -0.940 0.000 0.942 115 Q CB 0.136 28.019 28.738 -1.426 0.000 1.083 115 Q HN 0.358 nan 8.270 nan 0.000 0.510 116 N N 2.074 120.634 118.700 -0.232 0.000 2.503 116 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 116 N C 0.622 176.075 175.510 -0.096 0.000 1.214 116 N CA -0.115 52.865 53.050 -0.117 0.000 0.959 116 N CB 0.998 39.455 38.487 -0.049 0.000 1.142 116 N HN 0.425 nan 8.380 nan 0.000 0.455 117 I N -2.329 118.198 120.570 -0.072 0.000 3.974 117 I HA 0.246 4.416 4.170 -0.000 0.000 0.334 117 I C 0.231 176.372 176.117 0.040 0.000 1.437 117 I CA -0.259 61.012 61.300 -0.048 0.000 1.113 117 I CB 0.057 37.998 38.000 -0.097 0.000 1.063 117 I HN 0.225 nan 8.210 nan 0.000 0.400 118 D N 0.577 120.986 120.400 0.014 0.000 2.289 118 D HA -0.136 4.503 4.640 -0.000 0.000 0.207 118 D C 1.343 177.645 176.300 0.003 0.000 0.966 118 D CA 1.457 55.467 54.000 0.016 0.000 0.868 118 D CB -0.468 40.310 40.800 -0.037 0.000 0.943 118 D HN 0.521 nan 8.370 nan 0.000 0.514 119 T N -2.858 111.691 114.554 -0.008 0.000 4.331 119 T HA -0.274 4.076 4.350 -0.000 0.000 0.323 119 T C 0.876 175.540 174.700 -0.060 0.000 0.836 119 T CA 1.012 63.102 62.100 -0.017 0.000 1.985 119 T CB -2.564 66.303 68.868 -0.001 0.000 1.919 119 T HN 0.391 nan 8.240 nan 0.000 0.905 120 L N -0.457 120.688 121.223 -0.129 0.000 2.291 120 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 120 L C 2.711 179.425 176.870 -0.259 0.000 1.120 120 L CA 1.584 56.232 54.840 -0.321 0.000 0.799 120 L CB -0.308 41.309 42.059 -0.736 0.000 0.925 120 L HN 0.386 nan 8.230 nan 0.000 0.446 121 E N -0.023 120.160 120.200 -0.028 0.000 2.028 121 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 121 E C 2.183 178.774 176.600 -0.015 0.000 0.988 121 E CA 0.999 57.428 56.400 0.048 0.000 0.799 121 E CB -0.183 29.562 29.700 0.075 0.000 0.755 121 E HN 0.245 nan 8.360 nan 0.000 0.447 122 R N 0.642 121.133 120.500 -0.016 0.000 2.081 122 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 122 R C 2.380 178.669 176.300 -0.019 0.000 1.131 122 R CA 1.585 57.680 56.100 -0.009 0.000 0.960 122 R CB -0.108 30.193 30.300 0.001 0.000 0.856 122 R HN 0.229 nan 8.270 nan 0.000 0.436 123 Q N -0.424 119.348 119.800 -0.046 0.000 2.234 123 Q HA -0.122 4.217 4.340 -0.000 0.000 0.206 123 Q C 1.524 177.499 176.000 -0.042 0.000 0.980 123 Q CA 1.550 57.326 55.803 -0.044 0.000 0.869 123 Q CB -0.005 28.693 28.738 -0.067 0.000 0.912 123 Q HN 0.475 nan 8.270 nan 0.000 0.436 124 A N -0.760 122.007 122.820 -0.088 0.000 2.208 124 A HA 0.243 4.562 4.320 -0.000 0.000 0.209 124 A C 1.372 178.994 177.584 0.062 0.000 1.161 124 A CA 0.907 52.895 52.037 -0.081 0.000 0.782 124 A CB -0.140 18.683 19.000 -0.294 0.000 0.816 124 A HN 0.561 nan 8.150 nan 0.000 0.477 125 G N -1.558 107.265 108.800 0.038 0.000 2.134 125 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 125 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 125 G C 0.099 175.024 174.900 0.041 0.000 0.993 125 G CA -0.077 45.053 45.100 0.050 0.000 0.669 125 G HN 0.698 nan 8.290 nan 0.000 0.519 126 V N 1.169 121.099 119.914 0.027 0.000 2.655 126 V HA 0.228 4.347 4.120 -0.000 0.000 0.300 126 V C 1.200 177.304 176.094 0.017 0.000 1.044 126 V CA 0.332 62.645 62.300 0.022 0.000 1.095 126 V CB 1.062 32.892 31.823 0.010 0.000 0.952 126 V HN 0.380 nan 8.190 nan 0.000 0.485 127 K N 2.746 123.156 120.400 0.016 0.000 2.168 127 K HA 0.103 4.422 4.320 -0.000 0.000 0.258 127 K C 0.961 177.562 176.600 0.002 0.000 1.010 127 K CA -0.177 56.117 56.287 0.011 0.000 0.929 127 K CB 0.568 33.073 32.500 0.010 0.000 0.998 127 K HN 0.760 nan 8.250 nan 0.000 0.479 128 D N 1.211 121.613 120.400 0.004 0.000 2.149 128 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 128 D C 1.328 177.619 176.300 -0.014 0.000 0.990 128 D CA 1.665 55.666 54.000 0.002 0.000 0.839 128 D CB 0.089 40.896 40.800 0.011 0.000 0.948 128 D HN 0.647 nan 8.370 nan 0.000 0.460 129 D N -1.043 119.348 120.400 -0.016 0.000 2.219 129 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 129 D C 1.750 178.020 176.300 -0.050 0.000 0.970 129 D CA 0.739 54.721 54.000 -0.030 0.000 0.851 129 D CB 0.011 40.797 40.800 -0.023 0.000 0.943 129 D HN 0.303 nan 8.370 nan 0.000 0.488 130 L N -0.051 121.146 121.223 -0.042 0.000 2.558 130 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 130 L C 0.341 177.162 176.870 -0.082 0.000 1.128 130 L CA 0.004 54.810 54.840 -0.056 0.000 0.868 130 L CB 0.054 42.103 42.059 -0.017 0.000 1.006 130 L HN 0.044 nan 8.230 nan 0.000 0.454 131 I N 0.843 121.367 120.570 -0.075 0.000 2.359 131 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 131 I C -0.384 175.663 176.117 -0.117 0.000 0.987 131 I CA -0.412 60.839 61.300 -0.082 0.000 1.225 131 I CB 2.210 40.193 38.000 -0.029 0.000 1.366 131 I HN -0.147 nan 8.210 nan 0.000 0.466 132 I N 5.641 126.111 120.570 -0.168 0.000 2.382 132 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 132 I C -0.157 175.979 176.117 0.032 0.000 1.002 132 I CA -0.499 60.753 61.300 -0.080 0.000 1.135 132 I CB 1.359 39.244 38.000 -0.192 0.000 1.288 132 I HN 0.621 nan 8.210 nan 0.000 0.448 133 E N 4.657 124.872 120.200 0.025 0.000 1.986 133 E HA 0.352 4.702 4.350 -0.000 0.000 0.264 133 E C 0.987 177.580 176.600 -0.012 0.000 1.023 133 E CA -0.229 56.167 56.400 -0.006 0.000 0.834 133 E CB 1.246 30.933 29.700 -0.022 0.000 1.111 133 E HN 0.715 nan 8.360 nan 0.000 0.417 134 A N 2.530 125.332 122.820 -0.031 0.000 2.067 134 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 134 A C 1.104 178.553 177.584 -0.226 0.000 1.158 134 A CA 1.152 53.113 52.037 -0.125 0.000 0.661 134 A CB -0.302 18.572 19.000 -0.211 0.000 0.801 134 A HN 0.663 nan 8.150 nan 0.000 0.452 135 H N -1.516 117.417 119.070 -0.230 0.000 2.542 135 H HA 0.411 4.967 4.556 -0.000 0.000 0.283 135 H C 1.193 176.369 175.328 -0.254 0.000 1.059 135 H CA -0.346 55.530 56.048 -0.287 0.000 1.162 135 H CB 0.270 29.808 29.762 -0.374 0.000 1.539 135 H HN 0.694 nan 8.280 nan 0.000 0.543 136 G N 1.179 109.929 108.800 -0.083 0.000 2.660 136 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.215 136 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.215 136 G C -0.336 174.486 174.900 -0.129 0.000 1.345 136 G CA -0.321 44.709 45.100 -0.118 0.000 0.877 136 G HN 0.680 nan 8.290 nan 0.000 0.549 137 S N -2.433 113.172 115.700 -0.158 0.000 2.661 137 S HA 0.680 5.149 4.470 -0.000 0.000 0.268 137 S C 0.263 174.685 174.600 -0.297 0.000 1.162 137 S CA 0.146 58.247 58.200 -0.165 0.000 0.817 137 S CB 0.857 64.046 63.200 -0.018 0.000 1.141 137 S HN 1.221 nan 8.310 nan 0.000 0.477 138 F N 0.960 120.845 119.950 -0.108 0.000 2.771 138 F HA 0.313 4.840 4.527 -0.000 0.000 0.299 138 F C 2.417 178.172 175.800 -0.075 0.000 1.177 138 F CA 0.587 58.507 58.000 -0.133 0.000 1.450 138 F CB -0.333 38.424 39.000 -0.405 0.000 1.114 138 F HN 0.774 nan 8.300 nan 0.000 0.587 139 A N -1.295 121.545 122.820 0.035 0.000 2.167 139 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 139 A C 0.058 177.373 177.584 -0.449 0.000 1.151 139 A CA 0.661 52.625 52.037 -0.121 0.000 0.735 139 A CB -0.672 18.247 19.000 -0.134 0.000 0.802 139 A HN 0.357 nan 8.150 nan 0.000 0.467 140 H N -3.437 115.661 119.070 0.047 0.000 2.894 140 H HA 0.686 5.242 4.556 -0.000 0.000 0.368 140 H C -1.002 174.366 175.328 0.066 0.000 1.181 140 H CA -0.964 55.116 56.048 0.054 0.000 1.146 140 H CB 1.419 31.185 29.762 0.006 0.000 1.839 140 H HN 0.137 nan 8.280 nan 0.000 0.557 141 C N 2.194 121.628 119.300 0.223 0.000 2.888 141 C HA 0.555 5.014 4.460 -0.000 0.000 0.308 141 C C -1.199 173.983 174.990 0.319 0.000 1.213 141 C CA -0.525 58.620 59.018 0.212 0.000 1.461 141 C CB 1.313 29.166 27.740 0.187 0.000 1.934 141 C HN 1.039 nan 8.230 nan 0.000 0.474 142 H N -0.286 118.829 119.070 0.075 0.000 3.037 142 H HA 0.466 5.022 4.556 -0.000 0.000 0.355 142 H C -0.964 174.404 175.328 0.067 0.000 1.263 142 H CA -0.834 55.282 56.048 0.113 0.000 1.129 142 H CB 0.707 30.488 29.762 0.032 0.000 1.861 142 H HN 0.782 nan 8.280 nan 0.000 0.546 143 C N 4.415 123.693 119.300 -0.035 0.000 2.576 143 C HA 0.262 4.722 4.460 -0.000 0.000 0.401 143 C C 2.394 177.263 174.990 -0.203 0.000 1.314 143 C CA -0.263 58.701 59.018 -0.090 0.000 1.855 143 C CB -2.158 25.632 27.740 0.084 0.000 2.537 143 C HN 0.755 nan 8.230 nan 0.000 0.578 144 I N 4.097 124.526 120.570 -0.235 0.000 2.830 144 I HA 0.217 4.386 4.170 -0.000 0.000 0.263 144 I C 1.563 177.645 176.117 -0.059 0.000 1.230 144 I CA 1.667 62.852 61.300 -0.192 0.000 1.480 144 I CB -0.399 37.516 38.000 -0.142 0.000 1.095 144 I HN 0.704 nan 8.210 nan 0.000 0.455 145 G N 1.127 109.908 108.800 -0.031 0.000 2.524 145 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.210 145 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.210 145 G C 1.560 176.471 174.900 0.019 0.000 1.187 145 G CA 0.703 45.803 45.100 -0.001 0.000 0.825 145 G HN 0.626 nan 8.290 nan 0.000 0.558 146 C N -0.886 118.434 119.300 0.033 0.000 3.065 146 C HA 0.595 5.055 4.460 -0.000 0.000 0.285 146 C C 2.115 177.145 174.990 0.068 0.000 1.257 146 C CA 0.376 59.423 59.018 0.048 0.000 1.691 146 C CB -0.038 27.733 27.740 0.051 0.000 2.089 146 C HN 1.363 nan 8.230 nan 0.000 0.630 147 G N 1.359 110.215 108.800 0.093 0.000 2.179 147 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 147 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 147 G C 0.136 175.123 174.900 0.144 0.000 0.977 147 G CA 0.505 45.690 45.100 0.142 0.000 0.641 147 G HN 0.924 nan 8.290 nan 0.000 0.533 148 K N 0.540 121.023 120.400 0.139 0.000 2.485 148 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 148 K C 0.588 177.287 176.600 0.165 0.000 0.990 148 K CA -0.194 56.164 56.287 0.117 0.000 0.994 148 K CB 0.423 32.992 32.500 0.116 0.000 0.906 148 K HN 0.048 nan 8.250 nan 0.000 0.488 149 V N 4.975 124.903 119.914 0.023 0.000 2.546 149 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 149 V C -0.798 175.212 176.094 -0.140 0.000 1.050 149 V CA -0.250 62.079 62.300 0.049 0.000 0.981 149 V CB 0.397 32.243 31.823 0.037 0.000 0.990 149 V HN 0.604 nan 8.190 nan 0.000 0.474 150 Y N 4.325 124.688 120.300 0.104 0.000 2.499 150 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 150 Y C -2.217 173.745 175.900 0.104 0.000 0.987 150 Y CA -2.697 55.463 58.100 0.100 0.000 1.044 150 Y CB 1.965 40.492 38.460 0.111 0.000 1.245 150 Y HN 0.474 nan 8.280 nan 0.000 0.461 151 P HA 0.077 nan 4.420 nan 0.000 0.269 151 P C -2.072 175.349 177.300 0.202 0.000 1.209 151 P CA -1.231 61.959 63.100 0.149 0.000 0.776 151 P CB 0.574 32.341 31.700 0.112 0.000 0.876 152 P HA -0.102 nan 4.420 nan 0.000 0.233 152 P C 0.905 178.368 177.300 0.273 0.000 1.167 152 P CA 1.133 64.378 63.100 0.242 0.000 0.770 152 P CB 0.262 32.081 31.700 0.198 0.000 0.837 153 Q N -0.028 119.883 119.800 0.185 0.000 2.170 153 Q HA -0.086 4.253 4.340 -0.000 0.000 0.203 153 Q C 2.232 178.311 176.000 0.133 0.000 0.976 153 Q CA 1.023 56.907 55.803 0.134 0.000 0.858 153 Q CB -1.391 27.399 28.738 0.086 0.000 0.907 153 Q HN 0.156 nan 8.270 nan 0.000 0.433 154 V N -0.326 119.699 119.914 0.185 0.000 2.548 154 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 154 V C 1.668 177.874 176.094 0.187 0.000 1.055 154 V CA 1.249 63.647 62.300 0.164 0.000 1.065 154 V CB -0.295 31.644 31.823 0.194 0.000 0.681 154 V HN 0.404 nan 8.190 nan 0.000 0.462 155 F N 1.481 121.508 119.950 0.129 0.000 2.084 155 F HA -0.088 4.439 4.527 -0.000 0.000 0.296 155 F C 2.411 178.258 175.800 0.079 0.000 1.111 155 F CA 2.516 60.606 58.000 0.150 0.000 1.224 155 F CB -0.470 38.639 39.000 0.181 0.000 0.991 155 F HN 0.089 nan 8.300 nan 0.000 0.471 156 K N 0.241 120.693 120.400 0.086 0.000 2.074 156 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 156 K C 2.263 178.707 176.600 -0.260 0.000 1.048 156 K CA 1.970 58.108 56.287 -0.248 0.000 0.926 156 K CB -0.418 31.879 32.500 -0.339 0.000 0.713 156 K HN 0.480 nan 8.250 nan 0.000 0.444 157 S N 0.303 115.926 115.700 -0.129 0.000 2.423 157 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 157 S C 1.874 176.396 174.600 -0.130 0.000 1.014 157 S CA 1.216 59.347 58.200 -0.115 0.000 0.965 157 S CB -0.139 63.029 63.200 -0.053 0.000 0.785 157 S HN 0.315 nan 8.310 nan 0.000 0.495 158 K N 1.175 121.500 120.400 -0.126 0.000 2.209 158 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 158 K C 1.792 178.307 176.600 -0.140 0.000 1.048 158 K CA 1.088 57.309 56.287 -0.110 0.000 0.940 158 K CB -0.404 32.094 32.500 -0.004 0.000 0.729 158 K HN 0.468 nan 8.250 nan 0.000 0.451 159 L N -0.332 120.758 121.223 -0.221 0.000 2.376 159 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 159 L C 2.135 178.876 176.870 -0.214 0.000 1.133 159 L CA 0.623 55.341 54.840 -0.203 0.000 0.816 159 L CB -0.277 41.611 42.059 -0.285 0.000 0.933 159 L HN 0.176 nan 8.230 nan 0.000 0.449 160 A N -0.551 122.134 122.820 -0.225 0.000 2.218 160 A HA 0.032 4.351 4.320 -0.000 0.000 0.209 160 A C 0.806 178.177 177.584 -0.355 0.000 1.168 160 A CA 0.028 51.917 52.037 -0.247 0.000 0.804 160 A CB -0.194 nan 19.000 nan 0.000 0.834 160 A HN 0.344 nan 8.150 nan 0.000 0.482 161 E N 0.950 120.967 120.200 -0.306 0.000 2.354 161 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 161 E C -0.917 175.442 176.600 -0.402 0.000 1.036 161 E CA -0.168 56.055 56.400 -0.295 0.000 0.876 161 E CB 0.422 30.013 29.700 -0.182 0.000 1.009 161 E HN 0.438 nan 8.360 nan 0.000 0.416 162 H N 3.323 122.363 119.070 -0.049 0.000 2.685 162 H HA 0.253 4.809 4.556 -0.000 0.000 0.307 162 H C -1.835 173.466 175.328 -0.045 0.000 1.017 162 H CA -1.786 54.239 56.048 -0.039 0.000 1.237 162 H CB 0.651 30.395 29.762 -0.030 0.000 1.409 162 H HN 0.492 nan 8.280 nan 0.000 0.488 163 P HA 0.335 nan 4.420 nan 0.000 0.280 163 P C 0.263 177.525 177.300 -0.063 0.000 1.272 163 P CA -0.768 62.346 63.100 0.024 0.000 0.819 163 P CB 1.576 33.286 31.700 0.016 0.000 1.122 164 I N 0.822 121.357 120.570 -0.058 0.000 2.587 164 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 164 I C 1.040 177.020 176.117 -0.228 0.000 1.134 164 I CA 0.377 61.610 61.300 -0.112 0.000 1.410 164 I CB -0.168 37.838 38.000 0.010 0.000 1.392 164 I HN 0.470 nan 8.210 nan 0.000 0.545 165 K N 3.946 124.070 120.400 -0.460 0.000 2.556 165 K HA 0.397 4.717 4.320 -0.000 0.000 0.289 165 K C -1.448 174.574 176.600 -0.962 0.000 1.040 165 K CA -1.019 54.773 56.287 -0.826 0.000 0.894 165 K CB 1.175 33.417 32.500 -0.430 0.000 1.547 165 K HN 0.343 nan 8.250 nan 0.000 0.417 166 D N 0.589 120.379 120.400 -1.016 0.000 3.082 166 D HA -0.161 4.478 4.640 -0.000 0.000 0.234 166 D C -0.779 175.152 176.300 -0.615 0.000 1.159 166 D CA 1.036 54.675 54.000 -0.603 0.000 0.875 166 D CB -1.447 39.167 40.800 -0.311 0.000 0.946 166 D HN 0.385 nan 8.370 nan 0.000 0.411 167 F N -0.671 119.145 119.950 -0.223 0.000 2.490 167 F HA 0.145 4.672 4.527 -0.000 0.000 0.336 167 F C 1.655 177.446 175.800 -0.016 0.000 1.178 167 F CA -0.885 56.972 58.000 -0.240 0.000 1.301 167 F CB 0.421 39.220 39.000 -0.334 0.000 1.175 167 F HN -0.107 nan 8.300 nan 0.000 0.593 168 V N 3.055 123.171 119.914 0.338 0.000 2.529 168 V HA 0.050 4.170 4.120 -0.000 0.000 0.292 168 V C 0.157 176.321 176.094 0.116 0.000 1.028 168 V CA -0.203 62.218 62.300 0.202 0.000 1.074 168 V CB -0.038 31.932 31.823 0.245 0.000 0.958 168 V HN 0.529 nan 8.190 nan 0.000 0.481 169 K N 2.913 123.325 120.400 0.019 0.000 2.375 169 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 169 K C -0.606 175.959 176.600 -0.057 0.000 0.942 169 K CA -0.618 55.661 56.287 -0.013 0.000 0.806 169 K CB 2.201 34.708 32.500 0.011 0.000 1.227 169 K HN 0.711 nan 8.250 nan 0.000 0.430 170 C N 2.891 122.166 119.300 -0.042 0.000 2.632 170 C HA 0.043 4.503 4.460 -0.000 0.000 0.415 170 C C 1.401 176.451 174.990 0.100 0.000 1.332 170 C CA -0.050 58.983 59.018 0.025 0.000 1.874 170 C CB -0.807 26.973 27.740 0.067 0.000 2.596 170 C HN 0.904 nan 8.230 nan 0.000 0.590 171 D N 3.723 124.238 120.400 0.192 0.000 2.363 171 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 171 D C 1.299 177.661 176.300 0.103 0.000 0.994 171 D CA 0.761 54.844 54.000 0.138 0.000 0.890 171 D CB -0.087 40.804 40.800 0.153 0.000 0.906 171 D HN 0.427 nan 8.370 nan 0.000 0.530 172 V N 0.356 120.337 119.914 0.111 0.000 2.398 172 V HA -0.082 4.038 4.120 -0.000 0.000 0.236 172 V C 2.569 178.697 176.094 0.057 0.000 1.054 172 V CA 1.308 63.654 62.300 0.076 0.000 1.060 172 V CB -0.020 31.849 31.823 0.077 0.000 0.707 172 V HN 0.626 nan 8.190 nan 0.000 0.480 173 C N -0.329 119.006 119.300 0.058 0.000 3.065 173 C HA 0.635 5.095 4.460 -0.000 0.000 0.285 173 C C 1.974 176.980 174.990 0.027 0.000 1.257 173 C CA 0.046 59.087 59.018 0.038 0.000 1.691 173 C CB -0.082 27.678 27.740 0.034 0.000 2.089 173 C HN 1.016 nan 8.230 nan 0.000 0.630 174 G N 0.781 109.600 108.800 0.031 0.000 2.199 174 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 174 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 174 G C -0.102 174.800 174.900 0.004 0.000 0.982 174 G CA 0.589 45.699 45.100 0.016 0.000 0.632 174 G HN 0.629 nan 8.290 nan 0.000 0.529 175 E N -0.121 120.079 120.200 0.001 0.000 2.351 175 E HA 0.560 4.910 4.350 -0.000 0.000 0.255 175 E C 1.123 177.712 176.600 -0.017 0.000 1.188 175 E CA -0.726 55.666 56.400 -0.014 0.000 0.940 175 E CB 0.493 30.184 29.700 -0.015 0.000 1.094 175 E HN 0.361 nan 8.360 nan 0.000 0.474 176 L N 0.634 121.846 121.223 -0.018 0.000 2.456 176 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 176 L C 0.091 176.974 176.870 0.022 0.000 1.189 176 L CA -0.282 54.575 54.840 0.029 0.000 0.846 176 L CB 0.353 42.415 42.059 0.004 0.000 1.111 176 L HN 0.062 nan 8.230 nan 0.000 0.475 177 V N 3.330 123.264 119.914 0.034 0.000 2.427 177 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 177 V C 0.031 176.125 176.094 0.001 0.000 1.034 177 V CA -0.484 61.761 62.300 -0.091 0.000 0.893 177 V CB 1.587 33.257 31.823 -0.255 0.000 0.982 177 V HN 0.842 nan 8.190 nan 0.000 0.452 178 K N 5.372 125.628 120.400 -0.239 0.000 2.444 178 K HA 0.766 5.085 4.320 -0.000 0.000 0.252 178 K C -3.131 173.223 176.600 -0.410 0.000 0.993 178 K CA -2.236 53.807 56.287 -0.406 0.000 0.847 178 K CB 2.064 34.122 32.500 -0.738 0.000 1.340 178 K HN 0.240 nan 8.250 nan 0.000 0.446 179 P HA -0.064 nan 4.420 nan 0.000 0.267 179 P C -0.431 176.732 177.300 -0.229 0.000 1.201 179 P CA -0.021 62.887 63.100 -0.320 0.000 0.775 179 P CB 0.467 31.915 31.700 -0.421 0.000 0.854 180 A N 3.761 126.513 122.820 -0.114 0.000 2.711 180 A HA 0.070 4.390 4.320 -0.000 0.000 0.242 180 A C 0.447 177.885 177.584 -0.244 0.000 1.607 180 A CA 0.196 52.134 52.037 -0.165 0.000 1.370 180 A CB -1.366 17.554 19.000 -0.133 0.000 0.934 180 A HN 0.328 nan 8.150 nan 0.000 0.628 181 I N 1.141 121.528 120.570 -0.305 0.000 2.371 181 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 181 I C 0.280 176.277 176.117 -0.201 0.000 1.028 181 I CA -0.383 60.760 61.300 -0.261 0.000 1.345 181 I CB 1.188 39.084 38.000 -0.174 0.000 1.407 181 I HN 0.021 nan 8.210 nan 0.000 0.501 182 V N 7.487 127.284 119.914 -0.196 0.000 2.450 182 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 182 V C 0.282 176.292 176.094 -0.140 0.000 1.019 182 V CA 0.005 62.187 62.300 -0.196 0.000 1.062 182 V CB -0.557 31.137 31.823 -0.215 0.000 0.979 182 V HN 0.273 nan 8.190 nan 0.000 0.477 183 F N 3.792 123.545 119.950 -0.329 0.000 2.378 183 F HA 0.561 5.087 4.527 -0.000 0.000 0.325 183 F C 0.398 176.036 175.800 -0.270 0.000 1.097 183 F CA -2.030 55.807 58.000 -0.272 0.000 1.079 183 F CB 0.568 39.496 39.000 -0.119 0.000 1.240 183 F HN 0.295 nan 8.300 nan 0.000 0.519 184 F N 1.018 121.024 119.950 0.093 0.000 2.629 184 F HA 0.318 4.845 4.527 -0.000 0.000 0.377 184 F C 1.388 177.242 175.800 0.090 0.000 1.101 184 F CA 1.405 59.437 58.000 0.052 0.000 1.301 184 F CB -0.232 38.812 39.000 0.073 0.000 1.062 184 F HN 0.697 nan 8.300 nan 0.000 0.583 185 G N 1.611 110.540 108.800 0.215 0.000 2.179 185 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 185 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 185 G C 0.068 175.019 174.900 0.085 0.000 0.977 185 G CA -0.019 45.171 45.100 0.149 0.000 0.641 185 G HN 0.591 nan 8.290 nan 0.000 0.533 186 E N 0.798 121.024 120.200 0.043 0.000 2.227 186 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 186 E C -0.644 175.948 176.600 -0.014 0.000 0.990 186 E CA -0.966 55.434 56.400 0.001 0.000 0.856 186 E CB 0.926 30.601 29.700 -0.042 0.000 1.159 186 E HN 0.214 nan 8.360 nan 0.000 0.401 187 D N 1.028 121.424 120.400 -0.007 0.000 2.357 187 D HA 0.125 4.764 4.640 -0.000 0.000 0.242 187 D C -0.107 176.174 176.300 -0.032 0.000 1.153 187 D CA -0.147 53.852 54.000 -0.001 0.000 0.918 187 D CB 0.701 41.513 40.800 0.020 0.000 1.181 187 D HN 0.059 nan 8.370 nan 0.000 0.435 188 L N 2.146 123.358 121.223 -0.019 0.000 2.456 188 L HA 0.260 4.600 4.340 -0.000 0.000 0.257 188 L C -1.698 175.177 176.870 0.008 0.000 1.162 188 L CA -1.268 53.548 54.840 -0.041 0.000 0.808 188 L CB -0.384 41.607 42.059 -0.113 0.000 1.136 188 L HN 0.251 nan 8.230 nan 0.000 0.466 189 P HA -0.010 nan 4.420 nan 0.000 0.267 189 P C -0.326 177.032 177.300 0.097 0.000 1.200 189 P CA -0.169 62.939 63.100 0.013 0.000 0.772 189 P CB 0.662 32.352 31.700 -0.017 0.000 0.855 190 D N 0.978 121.413 120.400 0.057 0.000 2.182 190 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 190 D C 1.915 178.275 176.300 0.101 0.000 0.986 190 D CA 1.767 55.814 54.000 0.079 0.000 0.847 190 D CB -0.442 40.380 40.800 0.037 0.000 0.942 190 D HN 0.478 nan 8.370 nan 0.000 0.467 191 S N -0.056 115.694 115.700 0.085 0.000 2.465 191 S HA -0.191 4.278 4.470 -0.000 0.000 0.241 191 S C 1.862 176.551 174.600 0.148 0.000 1.000 191 S CA 0.351 58.601 58.200 0.084 0.000 0.964 191 S CB -0.651 62.577 63.200 0.047 0.000 0.763 191 S HN 0.296 nan 8.310 nan 0.000 0.512 192 F N 2.735 122.739 119.950 0.090 0.000 2.039 192 F HA 0.010 4.536 4.527 -0.000 0.000 0.294 192 F C 2.523 178.447 175.800 0.207 0.000 1.130 192 F CA 1.686 59.781 58.000 0.158 0.000 1.189 192 F CB -0.896 38.177 39.000 0.122 0.000 0.983 192 F HN 0.170 nan 8.300 nan 0.000 0.471 193 S N 0.109 115.848 115.700 0.065 0.000 2.382 193 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 193 S C 1.795 176.408 174.600 0.021 0.000 1.027 193 S CA 1.521 59.726 58.200 0.009 0.000 0.991 193 S CB -0.430 62.852 63.200 0.137 0.000 0.823 193 S HN 0.503 nan 8.310 nan 0.000 0.469 194 E N 0.346 120.573 120.200 0.045 0.000 2.072 194 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 194 E C 1.982 178.601 176.600 0.032 0.000 0.985 194 E CA 1.495 57.914 56.400 0.030 0.000 0.801 194 E CB -0.189 29.530 29.700 0.030 0.000 0.750 194 E HN 0.387 nan 8.360 nan 0.000 0.452 195 T N 0.250 114.843 114.554 0.066 0.000 2.978 195 T HA -0.104 4.245 4.350 -0.000 0.000 0.262 195 T C 1.187 176.005 174.700 0.197 0.000 1.063 195 T CA 0.348 62.507 62.100 0.099 0.000 1.140 195 T CB -0.201 68.718 68.868 0.085 0.000 0.886 195 T HN 0.403 nan 8.240 nan 0.000 0.470 196 W N 1.749 123.007 121.300 -0.069 0.000 2.388 196 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 196 W C 1.880 178.333 176.519 -0.110 0.000 1.212 196 W CA 0.290 57.534 57.345 -0.167 0.000 1.271 196 W CB -0.305 28.860 29.460 -0.492 0.000 1.126 196 W HN 0.187 nan 8.180 nan 0.000 0.535 197 L N 2.415 123.545 121.223 -0.154 0.000 1.990 197 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 197 L C 1.967 178.717 176.870 -0.199 0.000 1.072 197 L CA 2.371 57.080 54.840 -0.218 0.000 0.755 197 L CB -1.289 40.712 42.059 -0.097 0.000 0.889 197 L HN -0.121 nan 8.230 nan 0.000 0.432 198 N N -0.277 118.364 118.700 -0.098 0.000 2.188 198 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 198 N C 1.457 176.944 175.510 -0.038 0.000 1.018 198 N CA 1.518 54.538 53.050 -0.050 0.000 0.858 198 N CB -0.399 38.077 38.487 -0.018 0.000 0.989 198 N HN 0.456 nan 8.380 nan 0.000 0.426 199 D N -0.431 119.924 120.400 -0.075 0.000 2.249 199 D HA 0.099 4.738 4.640 -0.000 0.000 0.205 199 D C 1.747 177.953 176.300 -0.157 0.000 0.962 199 D CA 0.445 54.440 54.000 -0.008 0.000 0.860 199 D CB 0.039 40.943 40.800 0.173 0.000 0.955 199 D HN 0.038 nan 8.370 nan 0.000 0.505 200 S N 0.377 115.736 115.700 -0.569 0.000 2.357 200 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 200 S C 1.830 176.262 174.600 -0.279 0.000 1.031 200 S CA 0.924 58.717 58.200 -0.679 0.000 0.982 200 S CB -0.047 62.600 63.200 -0.921 0.000 0.853 200 S HN 0.343 nan 8.310 nan 0.000 0.458 201 E N 0.193 120.277 120.200 -0.194 0.000 2.065 201 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 201 E C 1.842 178.447 176.600 0.009 0.000 1.016 201 E CA 1.750 58.103 56.400 -0.078 0.000 0.818 201 E CB -0.346 29.325 29.700 -0.049 0.000 0.749 201 E HN 0.663 nan 8.360 nan 0.000 0.453 202 W N 0.999 122.229 121.300 -0.116 0.000 2.321 202 W HA -0.213 4.446 4.660 -0.000 0.000 0.306 202 W C 1.822 178.305 176.519 -0.060 0.000 1.217 202 W CA 1.705 59.010 57.345 -0.068 0.000 1.257 202 W CB -0.238 29.199 29.460 -0.039 0.000 1.145 202 W HN 0.121 nan 8.180 nan 0.000 0.509 203 L N 0.394 121.676 121.223 0.099 0.000 2.005 203 L HA -0.214 4.125 4.340 -0.000 0.000 0.207 203 L C 2.912 179.676 176.870 -0.176 0.000 1.072 203 L CA 1.619 56.414 54.840 -0.074 0.000 0.744 203 L CB -0.971 41.123 42.059 0.060 0.000 0.895 203 L HN -0.098 nan 8.230 nan 0.000 0.433 204 R N -0.025 120.398 120.500 -0.127 0.000 2.096 204 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 204 R C 2.090 178.306 176.300 -0.141 0.000 1.139 204 R CA 1.380 57.409 56.100 -0.119 0.000 0.952 204 R CB -0.558 29.681 30.300 -0.101 0.000 0.854 204 R HN 0.430 nan 8.270 nan 0.000 0.436 205 E N 0.760 120.861 120.200 -0.164 0.000 2.153 205 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 205 E C 1.842 178.312 176.600 -0.217 0.000 0.988 205 E CA 0.907 57.207 56.400 -0.167 0.000 0.811 205 E CB -0.030 29.591 29.700 -0.132 0.000 0.746 205 E HN 0.236 nan 8.360 nan 0.000 0.466 206 K N 0.499 120.697 120.400 -0.338 0.000 2.217 206 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 206 K C 1.632 178.104 176.600 -0.213 0.000 1.051 206 K CA 0.104 56.182 56.287 -0.347 0.000 0.952 206 K CB -0.111 32.035 32.500 -0.590 0.000 0.736 206 K HN 0.165 nan 8.250 nan 0.000 0.453 216 Q N 1.592 121.380 119.800 -0.020 0.000 2.297 216 Q HA 0.417 4.757 4.340 -0.000 0.000 0.267 216 Q C -2.309 173.788 176.000 0.161 0.000 1.006 216 Q CA -1.567 54.246 55.803 0.016 0.000 0.896 216 Q CB 1.456 30.188 28.738 -0.010 0.000 1.186 216 Q HN 0.496 nan 8.270 nan 0.000 0.392 217 P HA 0.393 nan 4.420 nan 0.000 0.282 217 P C -0.885 176.479 177.300 0.107 0.000 1.287 217 P CA -0.709 62.464 63.100 0.121 0.000 0.792 217 P CB 0.788 32.521 31.700 0.054 0.000 1.163 218 L N -0.194 121.077 121.223 0.079 0.000 2.455 218 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 218 L C -1.211 175.673 176.870 0.024 0.000 0.968 218 L CA -0.648 54.171 54.840 -0.035 0.000 0.827 218 L CB 2.183 44.154 42.059 -0.147 0.000 1.317 218 L HN 0.031 nan 8.230 nan 0.000 0.407 219 V N 5.168 125.092 119.914 0.017 0.000 2.384 219 V HA 0.549 4.669 4.120 -0.000 0.000 0.287 219 V C -0.154 175.925 176.094 -0.025 0.000 1.020 219 V CA -0.476 61.832 62.300 0.013 0.000 0.850 219 V CB 1.569 33.440 31.823 0.080 0.000 0.987 219 V HN 0.512 nan 8.190 nan 0.000 0.436 220 I N 5.071 125.563 120.570 -0.130 0.000 2.382 220 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 220 I C -0.522 175.616 176.117 0.034 0.000 1.002 220 I CA -0.730 60.517 61.300 -0.089 0.000 1.135 220 I CB 1.970 39.842 38.000 -0.214 0.000 1.288 220 I HN 0.293 nan 8.210 nan 0.000 0.448 221 V N 7.423 127.361 119.914 0.040 0.000 2.370 221 V HA 0.430 4.549 4.120 -0.000 0.000 0.279 221 V C -0.085 175.967 176.094 -0.070 0.000 1.029 221 V CA -0.569 61.765 62.300 0.057 0.000 0.870 221 V CB 1.687 33.586 31.823 0.126 0.000 0.984 221 V HN 0.423 nan 8.190 nan 0.000 0.451 222 V N 3.089 122.974 119.914 -0.049 0.000 2.525 222 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 222 V C 0.700 176.664 176.094 -0.218 0.000 1.034 222 V CA -0.064 62.103 62.300 -0.222 0.000 0.863 222 V CB 1.227 32.831 31.823 -0.366 0.000 0.999 222 V HN 1.145 nan 8.190 nan 0.000 0.423 223 G N 2.880 111.548 108.800 -0.220 0.000 2.298 223 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.287 223 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.287 223 G C 0.053 174.888 174.900 -0.108 0.000 1.075 223 G CA 0.693 45.689 45.100 -0.173 0.000 0.960 223 G HN 1.283 nan 8.290 nan 0.000 0.502 224 T N -1.802 112.709 114.554 -0.071 0.000 2.952 224 T HA 0.642 4.991 4.350 -0.000 0.000 0.305 224 T C 1.404 176.097 174.700 -0.013 0.000 1.064 224 T CA 0.760 62.841 62.100 -0.032 0.000 1.008 224 T CB 1.231 70.111 68.868 0.021 0.000 1.078 224 T HN 1.183 nan 8.240 nan 0.000 0.459 225 S N 4.109 119.806 115.700 -0.005 0.000 2.522 225 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 225 S C 1.189 175.808 174.600 0.032 0.000 0.986 225 S CA 0.174 58.379 58.200 0.009 0.000 0.929 225 S CB -1.040 62.165 63.200 0.009 0.000 0.769 225 S HN 0.991 nan 8.310 nan 0.000 0.529 226 L N -0.246 120.999 121.223 0.036 0.000 3.713 226 L HA -0.253 4.087 4.340 -0.000 0.000 0.499 226 L C 1.061 177.921 176.870 -0.015 0.000 1.281 226 L CA 0.254 55.104 54.840 0.017 0.000 0.796 226 L CB -2.024 40.059 42.059 0.040 0.000 1.535 226 L HN 0.518 nan 8.230 nan 0.000 0.851 227 A N -1.010 121.815 122.820 0.009 0.000 2.419 227 A HA 0.567 4.887 4.320 -0.000 0.000 0.233 227 A C 0.419 178.072 177.584 0.114 0.000 1.217 227 A CA 0.238 52.322 52.037 0.078 0.000 0.944 227 A CB 0.798 19.852 19.000 0.088 0.000 1.025 227 A HN 0.153 nan 8.150 nan 0.000 0.524 228 V N 0.936 120.871 119.914 0.036 0.000 2.409 228 V HA 0.424 4.543 4.120 -0.000 0.000 0.291 228 V C -1.027 175.059 176.094 -0.013 0.000 1.020 228 V CA -0.681 61.696 62.300 0.128 0.000 0.848 228 V CB 0.784 32.695 31.823 0.148 0.000 0.990 228 V HN 0.371 nan 8.190 nan 0.000 0.430 229 Y N 5.534 125.924 120.300 0.151 0.000 2.403 229 Y HA 0.467 5.017 4.550 -0.000 0.000 0.323 229 Y C -0.890 175.075 175.900 0.107 0.000 1.226 229 Y CA -1.784 56.394 58.100 0.129 0.000 1.235 229 Y CB 1.141 39.661 38.460 0.101 0.000 1.248 229 Y HN 0.462 nan 8.280 nan 0.000 0.489 230 P HA -0.039 nan 4.420 nan 0.000 0.245 230 P C 1.444 178.826 177.300 0.136 0.000 1.206 230 P CA 0.510 63.760 63.100 0.250 0.000 0.781 230 P CB 0.011 31.863 31.700 0.252 0.000 0.994 231 F N 2.560 122.421 119.950 -0.150 0.000 2.111 231 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 231 F C 2.149 177.820 175.800 -0.216 0.000 1.088 231 F CA 2.042 59.933 58.000 -0.182 0.000 1.243 231 F CB -0.504 38.322 39.000 -0.291 0.000 0.996 231 F HN -0.014 nan 8.300 nan 0.000 0.483 232 A N -1.471 121.225 122.820 -0.207 0.000 2.235 232 A HA -0.007 4.313 4.320 -0.000 0.000 0.208 232 A C 2.101 179.473 177.584 -0.353 0.000 1.172 232 A CA 1.187 52.994 52.037 -0.384 0.000 0.786 232 A CB -0.784 17.765 19.000 -0.752 0.000 0.804 232 A HN 0.366 nan 8.150 nan 0.000 0.479 233 S N 0.050 115.639 115.700 -0.184 0.000 2.461 233 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 233 S C 1.676 176.187 174.600 -0.149 0.000 1.005 233 S CA 0.600 58.803 58.200 0.004 0.000 0.942 233 S CB -0.323 62.974 63.200 0.162 0.000 0.776 233 S HN 0.603 nan 8.310 nan 0.000 0.514 234 L N 1.351 122.330 121.223 -0.407 0.000 2.012 234 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 234 L C -0.767 175.863 176.870 -0.399 0.000 1.073 234 L CA 1.533 55.966 54.840 -0.680 0.000 0.748 234 L CB -2.205 39.094 42.059 -1.267 0.000 0.891 234 L HN 0.215 nan 8.230 nan 0.000 0.431 235 P HA -0.188 nan 4.420 nan 0.000 0.217 235 P C 1.395 178.585 177.300 -0.183 0.000 1.150 235 P CA 1.250 64.210 63.100 -0.233 0.000 0.832 235 P CB -0.112 31.454 31.700 -0.224 0.000 0.787 236 E N 0.843 120.967 120.200 -0.127 0.000 2.204 236 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 236 E C 1.278 177.874 176.600 -0.006 0.000 0.990 236 E CA 1.218 57.577 56.400 -0.069 0.000 0.821 236 E CB -0.774 28.913 29.700 -0.022 0.000 0.750 236 E HN 0.334 nan 8.360 nan 0.000 0.477 237 E N 0.551 120.783 120.200 0.054 0.000 2.502 237 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 237 E C 0.238 176.974 176.600 0.226 0.000 1.062 237 E CA -0.224 56.281 56.400 0.175 0.000 0.867 237 E CB 0.133 30.036 29.700 0.339 0.000 0.888 237 E HN 0.348 nan 8.360 nan 0.000 0.510 238 I N 2.785 123.449 120.570 0.157 0.000 2.556 238 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 238 I C -2.100 174.043 176.117 0.044 0.000 1.114 238 I CA -2.008 59.379 61.300 0.145 0.000 1.418 238 I CB 0.199 38.247 38.000 0.079 0.000 1.394 238 I HN -0.267 nan 8.210 nan 0.000 0.552 239 P HA -0.021 nan 4.420 nan 0.000 0.262 239 P C 0.516 177.809 177.300 -0.012 0.000 1.182 239 P CA 0.041 63.134 63.100 -0.012 0.000 0.761 239 P CB 0.454 32.137 31.700 -0.028 0.000 0.795 240 R N 3.786 124.274 120.500 -0.019 0.000 2.154 240 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 240 R C 0.976 177.268 176.300 -0.013 0.000 1.155 240 R CA 1.737 57.825 56.100 -0.020 0.000 0.979 240 R CB -0.066 30.222 30.300 -0.021 0.000 0.869 240 R HN 0.393 nan 8.270 nan 0.000 0.452 241 K N -0.474 119.919 120.400 -0.013 0.000 2.387 241 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 241 K C -0.720 175.883 176.600 0.004 0.000 1.022 241 K CA -0.143 56.139 56.287 -0.008 0.000 1.128 241 K CB 1.231 33.720 32.500 -0.019 0.000 0.853 241 K HN -0.037 nan 8.250 nan 0.000 0.523 242 V N 2.280 122.199 119.914 0.009 0.000 2.370 242 V HA 0.117 4.237 4.120 -0.000 0.000 0.279 242 V C 0.018 176.136 176.094 0.039 0.000 1.029 242 V CA -0.987 61.331 62.300 0.030 0.000 0.870 242 V CB 1.287 33.129 31.823 0.032 0.000 0.984 242 V HN 0.104 nan 8.190 nan 0.000 0.451 243 K N 5.766 126.200 120.400 0.058 0.000 2.436 243 K HA 0.167 4.486 4.320 -0.000 0.000 0.282 243 K C 0.071 176.693 176.600 0.037 0.000 1.044 243 K CA -0.097 56.220 56.287 0.050 0.000 1.028 243 K CB 0.292 32.827 32.500 0.058 0.000 0.919 243 K HN 0.593 nan 8.250 nan 0.000 0.474 244 R N 2.748 123.287 120.500 0.064 0.000 2.349 244 R HA 0.307 4.647 4.340 -0.000 0.000 0.299 244 R C -0.695 175.719 176.300 0.189 0.000 1.027 244 R CA -0.793 55.390 56.100 0.138 0.000 0.958 244 R CB 1.426 31.808 30.300 0.137 0.000 1.047 244 R HN 0.268 nan 8.270 nan 0.000 0.468 245 V N 4.154 124.155 119.914 0.146 0.000 2.680 245 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 245 V C -0.873 175.150 176.094 -0.119 0.000 1.052 245 V CA -0.946 61.370 62.300 0.028 0.000 0.908 245 V CB 1.962 33.787 31.823 0.003 0.000 1.001 245 V HN 0.495 nan 8.190 nan 0.000 0.431 246 L N 5.059 126.050 121.223 -0.386 0.000 2.372 246 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 246 L C -0.684 175.889 176.870 -0.494 0.000 0.988 246 L CA -0.002 54.446 54.840 -0.653 0.000 0.833 246 L CB 1.238 42.495 42.059 -1.337 0.000 1.236 246 L HN 0.817 nan 8.230 nan 0.000 0.410 247 C N 5.453 124.453 119.300 -0.500 0.000 2.225 247 C HA 0.806 5.266 4.460 -0.000 0.000 0.323 247 C C -0.395 174.368 174.990 -0.378 0.000 1.164 247 C CA -0.178 58.504 59.018 -0.560 0.000 1.565 247 C CB -1.109 26.004 27.740 -1.045 0.000 2.124 247 C HN 0.919 nan 8.230 nan 0.000 0.461 248 N N 3.291 121.842 118.700 -0.249 0.000 2.516 248 N HA 0.323 5.062 4.740 -0.000 0.000 0.268 248 N C 0.520 175.991 175.510 -0.066 0.000 1.096 248 N CA -0.718 52.235 53.050 -0.162 0.000 0.954 248 N CB 1.171 39.559 38.487 -0.165 0.000 1.676 248 N HN 0.497 nan 8.380 nan 0.000 0.490 249 L N 0.336 121.491 121.223 -0.113 0.000 2.129 249 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 249 L C 0.230 176.962 176.870 -0.231 0.000 1.087 249 L CA 1.374 56.115 54.840 -0.165 0.000 0.757 249 L CB -0.242 41.705 42.059 -0.187 0.000 0.896 249 L HN 0.548 nan 8.230 nan 0.000 0.434 250 E N -1.316 118.798 120.200 -0.145 0.000 2.312 250 E HA 0.277 4.626 4.350 -0.000 0.000 0.267 250 E C -0.708 175.893 176.600 0.002 0.000 0.894 250 E CA -0.604 55.703 56.400 -0.155 0.000 0.773 250 E CB 1.900 31.532 29.700 -0.113 0.000 1.241 250 E HN -0.149 nan 8.360 nan 0.000 0.432 251 T N 1.663 116.268 114.554 0.085 0.000 2.779 251 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 251 T C -0.154 174.578 174.700 0.053 0.000 0.938 251 T CA -0.396 61.756 62.100 0.086 0.000 1.119 251 T CB -0.005 68.943 68.868 0.133 0.000 0.891 251 T HN 0.301 nan 8.240 nan 0.000 0.526 252 V N 0.596 120.548 119.914 0.064 0.000 3.130 252 V HA 1.007 5.126 4.120 -0.000 0.000 0.310 252 V C 0.802 176.996 176.094 0.167 0.000 1.158 252 V CA -0.275 62.075 62.300 0.084 0.000 1.029 252 V CB 1.075 32.926 31.823 0.046 0.000 1.057 252 V HN 1.036 nan 8.190 nan 0.000 0.436 253 G N 1.603 110.482 108.800 0.133 0.000 2.622 253 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.307 253 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.307 253 G C 0.526 175.501 174.900 0.125 0.000 1.226 253 G CA 1.375 46.553 45.100 0.130 0.000 0.997 253 G HN 1.386 nan 8.290 nan 0.000 0.551 254 D N -0.190 120.254 120.400 0.074 0.000 2.347 254 D HA 0.197 4.837 4.640 -0.000 0.000 0.215 254 D C 2.259 178.531 176.300 -0.046 0.000 0.976 254 D CA 1.075 55.056 54.000 -0.030 0.000 0.884 254 D CB -0.134 40.585 40.800 -0.134 0.000 0.915 254 D HN 0.321 nan 8.370 nan 0.000 0.526 255 F N 0.267 120.217 119.950 0.000 0.000 2.456 255 F HA 0.156 4.682 4.527 -0.000 0.000 0.298 255 F C 2.309 178.111 175.800 0.005 0.000 1.104 255 F CA 0.510 58.508 58.000 -0.004 0.000 1.435 255 F CB -0.029 38.962 39.000 -0.015 0.000 1.078 255 F HN -0.118 nan 8.300 nan 0.000 0.546 256 K N 0.468 120.987 120.400 0.199 0.000 2.098 256 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 256 K C 2.250 178.897 176.600 0.078 0.000 1.051 256 K CA 0.953 57.310 56.287 0.116 0.000 0.957 256 K CB -0.161 32.394 32.500 0.092 0.000 0.738 256 K HN 0.125 nan 8.250 nan 0.000 0.447 257 A N 0.906 123.766 122.820 0.068 0.000 1.929 257 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 257 A C 0.576 178.175 177.584 0.025 0.000 1.176 257 A CA 1.023 53.086 52.037 0.043 0.000 0.628 257 A CB 0.020 19.047 19.000 0.044 0.000 0.816 257 A HN 0.333 nan 8.150 nan 0.000 0.444 258 N N -0.202 118.506 118.700 0.013 0.000 2.711 258 N HA 0.146 4.885 4.740 -0.000 0.000 0.263 258 N C -0.974 174.526 175.510 -0.018 0.000 1.667 258 N CA -0.214 52.831 53.050 -0.007 0.000 0.785 258 N CB 0.935 39.406 38.487 -0.027 0.000 1.231 258 N HN 0.436 nan 8.380 nan 0.000 0.503 259 K N 1.114 121.522 120.400 0.013 0.000 2.414 259 K HA 0.143 4.463 4.320 -0.000 0.000 0.272 259 K C -0.126 176.477 176.600 0.005 0.000 0.993 259 K CA 0.166 56.469 56.287 0.026 0.000 0.964 259 K CB 0.899 33.430 32.500 0.052 0.000 0.925 259 K HN 0.199 nan 8.250 nan 0.000 0.487 260 R N 4.070 124.574 120.500 0.005 0.000 2.664 260 R HA 0.216 4.556 4.340 -0.000 0.000 0.286 260 R C -1.841 174.471 176.300 0.020 0.000 0.967 260 R CA -2.173 53.927 56.100 0.000 0.000 0.933 260 R CB 1.060 31.347 30.300 -0.022 0.000 1.146 260 R HN 0.509 nan 8.270 nan 0.000 0.468 261 P HA -0.220 nan 4.420 nan 0.000 0.216 261 P C 1.027 178.342 177.300 0.025 0.000 1.154 261 P CA 1.635 64.746 63.100 0.018 0.000 0.865 261 P CB 0.082 31.788 31.700 0.011 0.000 0.789 262 T N -5.358 109.213 114.554 0.028 0.000 3.129 262 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 262 T C 0.419 175.152 174.700 0.056 0.000 1.117 262 T CA -0.232 61.892 62.100 0.039 0.000 1.034 262 T CB -0.791 68.102 68.868 0.041 0.000 0.968 262 T HN -0.076 nan 8.240 nan 0.000 0.526 263 D N 2.041 122.482 120.400 0.068 0.000 2.493 263 D HA 0.253 4.893 4.640 -0.000 0.000 0.240 263 D C -0.425 175.928 176.300 0.089 0.000 1.142 263 D CA -0.075 54.002 54.000 0.128 0.000 0.872 263 D CB 0.766 41.681 40.800 0.191 0.000 1.173 263 D HN 0.241 nan 8.370 nan 0.000 0.467 264 L N 4.143 125.410 121.223 0.074 0.000 2.305 264 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 264 L C -0.889 175.930 176.870 -0.085 0.000 1.013 264 L CA -0.400 54.442 54.840 0.003 0.000 0.819 264 L CB 0.972 43.037 42.059 0.010 0.000 1.227 264 L HN 0.291 nan 8.230 nan 0.000 0.417 265 I N 5.981 126.459 120.570 -0.152 0.000 2.321 265 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 265 I C -0.756 175.154 176.117 -0.345 0.000 0.998 265 I CA -0.733 60.381 61.300 -0.311 0.000 1.227 265 I CB 1.572 39.358 38.000 -0.356 0.000 1.368 265 I HN 0.271 nan 8.210 nan 0.000 0.466 266 V N 5.680 125.388 119.914 -0.344 0.000 2.325 266 V HA 0.225 4.344 4.120 -0.000 0.000 0.280 266 V C -0.243 175.715 176.094 -0.225 0.000 1.016 266 V CA -0.777 61.383 62.300 -0.233 0.000 0.818 266 V CB 0.668 32.430 31.823 -0.103 0.000 1.019 266 V HN 0.544 nan 8.190 nan 0.000 0.434 267 H N 4.458 123.452 119.070 -0.126 0.000 3.109 267 H HA 0.593 5.148 4.556 -0.000 0.000 0.266 267 H C 0.079 175.311 175.328 -0.160 0.000 1.334 267 H CA 0.191 56.147 56.048 -0.153 0.000 1.456 267 H CB 0.660 30.345 29.762 -0.129 0.000 1.587 267 H HN 0.690 nan 8.280 nan 0.000 0.500 268 Q N 2.028 121.788 119.800 -0.067 0.000 2.522 268 Q HA 0.230 4.570 4.340 -0.000 0.000 0.285 268 Q C -1.485 174.452 176.000 -0.104 0.000 0.982 268 Q CA -0.792 54.957 55.803 -0.090 0.000 0.805 268 Q CB 1.202 29.975 28.738 0.058 0.000 1.457 268 Q HN 0.440 nan 8.270 nan 0.000 0.394 269 Y N 1.056 121.375 120.300 0.031 0.000 2.497 269 Y HA 0.011 4.561 4.550 -0.000 0.000 0.334 269 Y C 1.822 177.745 175.900 0.039 0.000 1.199 269 Y CA 0.893 59.000 58.100 0.012 0.000 1.425 269 Y CB 0.925 39.409 38.460 0.040 0.000 1.291 269 Y HN 0.865 nan 8.280 nan 0.000 0.562 270 S N 0.065 115.836 115.700 0.119 0.000 2.387 270 S HA -0.256 4.213 4.470 -0.000 0.000 0.230 270 S C 1.282 176.051 174.600 0.282 0.000 1.035 270 S CA 1.838 60.059 58.200 0.036 0.000 1.014 270 S CB -0.166 62.807 63.200 -0.379 0.000 0.836 270 S HN 0.756 nan 8.310 nan 0.000 0.466 271 D N 1.227 121.776 120.400 0.249 0.000 2.144 271 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 271 D C 2.071 178.533 176.300 0.271 0.000 0.978 271 D CA 1.312 55.473 54.000 0.269 0.000 0.833 271 D CB -0.326 40.580 40.800 0.177 0.000 0.961 271 D HN 0.545 nan 8.370 nan 0.000 0.470 272 E N 0.048 120.413 120.200 0.276 0.000 2.051 272 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 272 E C 1.858 178.599 176.600 0.235 0.000 0.979 272 E CA 0.429 56.975 56.400 0.243 0.000 0.803 272 E CB -0.550 29.322 29.700 0.286 0.000 0.761 272 E HN 0.209 nan 8.360 nan 0.000 0.451 273 F N 1.052 121.087 119.950 0.142 0.000 2.091 273 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 273 F C 2.009 177.891 175.800 0.136 0.000 1.103 273 F CA 2.151 60.224 58.000 0.121 0.000 1.228 273 F CB -0.827 38.240 39.000 0.112 0.000 0.984 273 F HN 0.106 nan 8.300 nan 0.000 0.477 274 A N -0.012 122.909 122.820 0.167 0.000 1.865 274 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 274 A C 2.124 179.640 177.584 -0.113 0.000 1.191 274 A CA 2.044 54.082 52.037 0.001 0.000 0.623 274 A CB -1.240 17.897 19.000 0.228 0.000 0.826 274 A HN 0.541 nan 8.150 nan 0.000 0.444 275 E N -0.260 119.969 120.200 0.048 0.000 2.110 275 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 275 E C 2.136 178.721 176.600 -0.025 0.000 0.988 275 E CA 1.712 58.152 56.400 0.067 0.000 0.804 275 E CB -0.218 29.570 29.700 0.148 0.000 0.745 275 E HN 0.750 nan 8.360 nan 0.000 0.458 276 Q N -0.691 119.076 119.800 -0.055 0.000 2.172 276 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 276 Q C 1.959 177.853 176.000 -0.176 0.000 0.964 276 Q CA 0.861 56.615 55.803 -0.082 0.000 0.855 276 Q CB 0.015 28.726 28.738 -0.045 0.000 0.918 276 Q HN 0.275 nan 8.270 nan 0.000 0.444 277 L N -0.323 120.720 121.223 -0.300 0.000 2.127 277 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 277 L C 1.987 178.687 176.870 -0.285 0.000 1.080 277 L CA 1.212 55.843 54.840 -0.350 0.000 0.768 277 L CB -0.358 41.383 42.059 -0.530 0.000 0.924 277 L HN -0.052 nan 8.230 nan 0.000 0.444 278 V N -0.022 119.725 119.914 -0.278 0.000 2.295 278 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 278 V C 2.614 178.611 176.094 -0.162 0.000 1.049 278 V CA 1.842 63.992 62.300 -0.249 0.000 1.024 278 V CB -0.522 31.066 31.823 -0.391 0.000 0.648 278 V HN 0.556 nan 8.190 nan 0.000 0.447 279 E N 0.567 120.700 120.200 -0.112 0.000 2.023 279 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 279 E C 2.158 178.691 176.600 -0.111 0.000 1.003 279 E CA 1.746 58.106 56.400 -0.067 0.000 0.809 279 E CB -0.259 29.424 29.700 -0.029 0.000 0.755 279 E HN 0.551 nan 8.360 nan 0.000 0.449 280 E N 0.046 120.162 120.200 -0.140 0.000 2.265 280 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 280 E C 2.191 178.650 176.600 -0.234 0.000 0.996 280 E CA 0.764 57.074 56.400 -0.150 0.000 0.832 280 E CB -0.139 29.483 29.700 -0.131 0.000 0.756 280 E HN 0.421 nan 8.360 nan 0.000 0.491 281 L N -0.532 120.463 121.223 -0.380 0.000 2.341 281 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 281 L C 1.528 178.060 176.870 -0.564 0.000 1.115 281 L CA 0.631 55.067 54.840 -0.674 0.000 0.820 281 L CB -0.174 41.052 42.059 -1.388 0.000 0.944 281 L HN 0.230 nan 8.230 nan 0.000 0.452 282 G N -1.641 107.000 108.800 -0.264 0.000 2.136 282 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.242 282 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.242 282 G C 0.073 175.091 174.900 0.197 0.000 0.989 282 G CA -0.101 44.979 45.100 -0.034 0.000 0.682 282 G HN 0.315 nan 8.290 nan 0.000 0.522 283 W N 0.967 122.257 121.300 -0.017 0.000 3.325 283 W HA 0.383 5.043 4.660 -0.000 0.000 0.370 283 W C 1.690 178.242 176.519 0.054 0.000 1.169 283 W CA -0.049 57.297 57.345 0.003 0.000 1.874 283 W CB -0.474 28.972 29.460 -0.024 0.000 1.076 283 W HN 0.465 nan 8.180 nan 0.000 0.684 284 Q N 1.066 121.009 119.800 0.237 0.000 2.112 284 Q HA -0.229 4.110 4.340 -0.000 0.000 0.206 284 Q C 2.453 178.582 176.000 0.215 0.000 0.987 284 Q CA 3.323 59.256 55.803 0.218 0.000 0.858 284 Q CB -0.772 28.052 28.738 0.144 0.000 0.905 284 Q HN 0.450 nan 8.270 nan 0.000 0.420 285 E N 1.488 121.786 120.200 0.163 0.000 2.031 285 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 285 E C 1.682 178.347 176.600 0.107 0.000 0.994 285 E CA 1.621 58.088 56.400 0.112 0.000 0.800 285 E CB -0.872 nan 29.700 nan 0.000 0.752 285 E HN 0.426 nan 8.360 nan 0.000 0.447 286 D N -0.738 119.731 120.400 0.116 0.000 2.117 286 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 286 D C 1.787 178.187 176.300 0.167 0.000 0.987 286 D CA 1.027 55.077 54.000 0.084 0.000 0.829 286 D CB -0.465 40.339 40.800 0.007 0.000 0.961 286 D HN 0.373 nan 8.370 nan 0.000 0.460 287 F N 1.953 121.938 119.950 0.058 0.000 2.046 287 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 287 F C 2.449 178.254 175.800 0.009 0.000 1.123 287 F CA 1.585 59.620 58.000 0.059 0.000 1.199 287 F CB -0.536 38.528 39.000 0.107 0.000 0.972 287 F HN -0.149 nan 8.300 nan 0.000 0.474 288 E N 0.246 120.500 120.200 0.090 0.000 2.130 288 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 288 E C 2.098 178.638 176.600 -0.099 0.000 0.998 288 E CA 1.875 58.242 56.400 -0.055 0.000 0.806 288 E CB -0.178 29.532 29.700 0.017 0.000 0.738 288 E HN 0.407 nan 8.360 nan 0.000 0.459 289 K N -0.341 120.029 120.400 -0.051 0.000 2.025 289 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 289 K C 2.197 178.721 176.600 -0.126 0.000 1.049 289 K CA 1.431 57.677 56.287 -0.069 0.000 0.933 289 K CB -0.178 32.303 32.500 -0.033 0.000 0.714 289 K HN 0.170 nan 8.250 nan 0.000 0.438 290 I N 1.278 121.766 120.570 -0.137 0.000 2.163 290 I HA -0.328 3.841 4.170 -0.000 0.000 0.243 290 I C 2.116 177.968 176.117 -0.442 0.000 1.085 290 I CA 1.361 62.531 61.300 -0.217 0.000 1.347 290 I CB -0.318 37.608 38.000 -0.123 0.000 1.044 290 I HN 0.149 nan 8.210 nan 0.000 0.408 291 L N 0.217 121.126 121.223 -0.524 0.000 2.131 291 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 291 L C 2.513 179.170 176.870 -0.357 0.000 1.092 291 L CA 1.931 56.427 54.840 -0.574 0.000 0.759 291 L CB -0.991 40.739 42.059 -0.548 0.000 0.903 291 L HN 0.464 nan 8.230 nan 0.000 0.435 292 T N -3.451 110.958 114.554 -0.241 0.000 3.107 292 T HA 0.412 4.761 4.350 -0.000 0.000 0.249 292 T C 0.518 175.140 174.700 -0.130 0.000 1.096 292 T CA 0.209 62.216 62.100 -0.154 0.000 1.012 292 T CB 0.105 68.911 68.868 -0.103 0.000 0.977 292 T HN 0.215 nan 8.240 nan 0.000 0.527 293 A N 0.000 122.726 122.820 -0.157 0.000 2.254 293 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 293 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 293 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486