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 2qqf_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 55.342 55.300 0.070 0.000 0.988 -2 M CB 0.000 32.643 32.600 0.072 0.000 1.302 -1 A N 2.688 125.530 122.820 0.037 0.000 2.584 -1 A HA 0.341 4.660 4.320 -0.001 0.000 0.239 -1 A C 0.634 178.227 177.584 0.016 0.000 1.043 -1 A CA 1.171 53.226 52.037 0.031 0.000 0.756 -1 A CB -0.108 18.903 19.000 0.019 0.000 0.963 -1 A HN 0.536 nan 8.150 nan 0.000 0.511 0 S N 1.978 117.694 115.700 0.028 0.000 2.740 0 S HA 0.896 5.366 4.470 -0.001 0.000 0.300 0 S C -0.406 174.207 174.600 0.022 0.000 1.147 0 S CA -0.194 58.004 58.200 -0.004 0.000 0.871 0 S CB 1.506 64.725 63.200 0.031 0.000 1.173 0 S HN 1.618 nan 8.310 nan 0.000 0.510 1 M N -0.459 119.157 119.600 0.026 0.000 2.603 1 M HA 0.617 5.097 4.480 -0.001 0.000 0.275 1 M C -0.398 176.029 176.300 0.211 0.000 1.226 1 M CA -0.699 54.656 55.300 0.091 0.000 0.870 1 M CB 1.524 34.161 32.600 0.062 0.000 1.716 1 M HN 0.629 nan 8.290 nan 0.000 0.482 2 S N 0.116 115.930 115.700 0.190 0.000 2.572 2 S HA 0.156 4.626 4.470 -0.001 0.000 0.267 2 S C 0.449 175.205 174.600 0.259 0.000 1.361 2 S CA -0.011 58.311 58.200 0.202 0.000 1.009 2 S CB 1.076 64.346 63.200 0.116 0.000 0.888 2 S HN 0.687 nan 8.310 nan 0.000 0.553 3 V N 1.902 121.878 119.914 0.104 0.000 3.590 3 V HA 0.432 4.552 4.120 -0.001 0.000 0.265 3 V C 0.760 176.839 176.094 -0.026 0.000 1.239 3 V CA 1.717 63.983 62.300 -0.056 0.000 1.117 3 V CB -0.490 31.023 31.823 -0.516 0.000 0.818 3 V HN 1.004 nan 8.190 nan 0.000 0.451 4 S N -1.675 114.028 115.700 0.005 0.000 2.656 4 S HA 0.450 4.919 4.470 -0.001 0.000 0.273 4 S C 0.618 175.233 174.600 0.025 0.000 1.168 4 S CA 0.420 58.622 58.200 0.003 0.000 0.817 4 S CB 0.993 64.181 63.200 -0.021 0.000 1.146 4 S HN -0.096 nan 8.310 nan 0.000 0.475 5 T N 0.806 115.373 114.554 0.020 0.000 2.995 5 T HA 0.334 4.684 4.350 -0.001 0.000 0.269 5 T C 0.889 175.604 174.700 0.025 0.000 1.091 5 T CA 1.494 63.609 62.100 0.025 0.000 1.128 5 T CB -0.849 68.030 68.868 0.019 0.000 0.891 5 T HN 1.329 nan 8.240 nan 0.000 0.492 6 A N 1.415 124.248 122.820 0.021 0.000 2.524 6 A HA 0.461 4.781 4.320 -0.001 0.000 0.250 6 A C 0.582 178.185 177.584 0.032 0.000 1.078 6 A CA -0.051 52.000 52.037 0.024 0.000 0.761 6 A CB 0.005 19.018 19.000 0.022 0.000 1.012 6 A HN 0.389 nan 8.150 nan 0.000 0.500 7 S N 0.921 116.640 115.700 0.032 0.000 2.565 7 S HA 0.413 4.883 4.470 -0.001 0.000 0.274 7 S C 1.257 175.881 174.600 0.039 0.000 1.309 7 S CA 0.208 58.430 58.200 0.037 0.000 1.043 7 S CB 0.454 63.673 63.200 0.032 0.000 0.939 7 S HN 1.208 nan 8.310 nan 0.000 0.504 8 T N 0.783 115.367 114.554 0.050 0.000 3.091 8 T HA 0.328 4.678 4.350 -0.001 0.000 0.277 8 T C 0.870 175.604 174.700 0.056 0.000 0.996 8 T CA -0.325 61.809 62.100 0.055 0.000 0.897 8 T CB -0.082 68.832 68.868 0.077 0.000 1.109 8 T HN 0.670 nan 8.240 nan 0.000 0.534 9 E N 1.233 121.459 120.200 0.042 0.000 2.110 9 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 9 E C 1.812 178.422 176.600 0.017 0.000 0.988 9 E CA 1.128 57.543 56.400 0.026 0.000 0.804 9 E CB -0.174 29.537 29.700 0.019 0.000 0.745 9 E HN 0.378 nan 8.360 nan 0.000 0.458 10 M N 0.444 120.056 119.600 0.019 0.000 2.117 10 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 10 M C 2.395 178.707 176.300 0.019 0.000 1.065 10 M CA 1.270 56.578 55.300 0.014 0.000 1.114 10 M CB -0.824 31.785 32.600 0.014 0.000 1.361 10 M HN -0.029 nan 8.290 nan 0.000 0.408 11 S N 0.372 116.088 115.700 0.027 0.000 2.368 11 S HA -0.081 4.388 4.470 -0.001 0.000 0.225 11 S C 2.102 176.733 174.600 0.052 0.000 1.030 11 S CA 1.093 59.313 58.200 0.033 0.000 0.999 11 S CB -0.280 62.936 63.200 0.028 0.000 0.844 11 S HN 0.264 nan 8.310 nan 0.000 0.459 12 V N 1.628 121.578 119.914 0.060 0.000 2.515 12 V HA -0.108 4.012 4.120 -0.001 0.000 0.250 12 V C 2.432 178.520 176.094 -0.010 0.000 1.058 12 V CA 1.449 63.774 62.300 0.041 0.000 1.064 12 V CB -0.594 31.223 31.823 -0.010 0.000 0.675 12 V HN 0.359 nan 8.190 nan 0.000 0.461 13 R N 0.322 120.817 120.500 -0.008 0.000 2.091 13 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 13 R C 2.404 178.699 176.300 -0.007 0.000 1.136 13 R CA 1.721 57.809 56.100 -0.021 0.000 0.959 13 R CB -0.150 30.143 30.300 -0.012 0.000 0.856 13 R HN 0.488 nan 8.270 nan 0.000 0.437 14 K N 0.116 120.525 120.400 0.015 0.000 2.063 14 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 14 K C 2.085 178.717 176.600 0.054 0.000 1.048 14 K CA 1.676 57.983 56.287 0.034 0.000 0.928 14 K CB -0.205 32.318 32.500 0.039 0.000 0.713 14 K HN 0.245 nan 8.250 nan 0.000 0.442 15 I N 1.099 121.695 120.570 0.044 0.000 2.163 15 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 15 I C 2.559 178.700 176.117 0.040 0.000 1.085 15 I CA 1.324 62.655 61.300 0.052 0.000 1.347 15 I CB -0.482 37.558 38.000 0.067 0.000 1.044 15 I HN 0.165 nan 8.210 nan 0.000 0.408 16 A N 0.657 123.463 122.820 -0.024 0.000 1.930 16 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 16 A C 2.544 180.102 177.584 -0.043 0.000 1.175 16 A CA 1.686 53.671 52.037 -0.086 0.000 0.627 16 A CB -0.732 18.178 19.000 -0.149 0.000 0.815 16 A HN 0.441 nan 8.150 nan 0.000 0.443 17 A N -0.803 122.014 122.820 -0.005 0.000 1.877 17 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 17 A C 2.011 179.614 177.584 0.031 0.000 1.186 17 A CA 2.018 54.057 52.037 0.004 0.000 0.620 17 A CB -0.978 18.030 19.000 0.014 0.000 0.822 17 A HN 0.782 nan 8.150 nan 0.000 0.443 18 H N -1.041 118.018 119.070 -0.017 0.000 2.421 18 H HA -0.027 4.529 4.556 -0.001 0.000 0.298 18 H C 1.983 177.308 175.328 -0.004 0.000 1.087 18 H CA 2.011 58.057 56.048 -0.004 0.000 1.330 18 H CB -0.150 29.619 29.762 0.011 0.000 1.388 18 H HN 0.445 nan 8.280 nan 0.000 0.526 19 M N -0.226 119.464 119.600 0.151 0.000 2.200 19 M HA -0.094 4.385 4.480 -0.001 0.000 0.265 19 M C 2.141 178.448 176.300 0.012 0.000 1.066 19 M CA 1.350 56.702 55.300 0.087 0.000 1.127 19 M CB 0.099 32.707 32.600 0.013 0.000 1.379 19 M HN 0.183 nan 8.290 nan 0.000 0.420 20 K N -0.281 120.105 120.400 -0.022 0.000 2.097 20 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 20 K C 2.094 178.674 176.600 -0.034 0.000 1.050 20 K CA 1.370 57.640 56.287 -0.028 0.000 0.938 20 K CB -0.017 32.459 32.500 -0.040 0.000 0.718 20 K HN 0.163 nan 8.250 nan 0.000 0.442 21 S N 1.190 116.851 115.700 -0.065 0.000 2.368 21 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 21 S C 0.693 175.236 174.600 -0.095 0.000 1.029 21 S CA 0.919 59.062 58.200 -0.094 0.000 0.988 21 S CB -0.072 63.034 63.200 -0.155 0.000 0.838 21 S HN 0.305 nan 8.310 nan 0.000 0.462 22 N N 1.959 120.595 118.700 -0.108 0.000 3.194 22 N HA 0.185 4.925 4.740 -0.001 0.000 0.271 22 N C -2.173 173.342 175.510 0.008 0.000 1.308 22 N CA -1.141 51.871 53.050 -0.062 0.000 1.042 22 N CB 1.207 39.640 38.487 -0.089 0.000 1.310 22 N HN 0.320 nan 8.380 nan 0.000 0.502 23 P HA -0.101 nan 4.420 nan 0.000 0.217 23 P C 0.311 177.647 177.300 0.059 0.000 1.150 23 P CA 1.263 64.388 63.100 0.042 0.000 0.832 23 P CB 0.359 32.078 31.700 0.033 0.000 0.787 24 N N -0.220 118.509 118.700 0.049 0.000 2.362 24 N HA 0.207 4.947 4.740 -0.001 0.000 0.204 24 N C 0.562 176.130 175.510 0.096 0.000 1.166 24 N CA 0.008 53.096 53.050 0.064 0.000 0.831 24 N CB -0.223 38.290 38.487 0.044 0.000 1.008 24 N HN 0.232 nan 8.380 nan 0.000 0.472 25 A N 0.230 123.115 122.820 0.109 0.000 2.256 25 A HA 0.632 4.952 4.320 -0.001 0.000 0.318 25 A C 0.169 177.892 177.584 0.232 0.000 1.103 25 A CA -0.421 51.712 52.037 0.161 0.000 0.860 25 A CB 1.168 20.251 19.000 0.140 0.000 1.182 25 A HN 0.100 nan 8.150 nan 0.000 0.501 26 K N -0.580 120.033 120.400 0.356 0.000 2.400 26 K HA 0.668 4.988 4.320 -0.001 0.000 0.246 26 K C -1.481 175.353 176.600 0.389 0.000 0.995 26 K CA -0.743 55.764 56.287 0.366 0.000 0.840 26 K CB 2.361 35.081 32.500 0.367 0.000 1.293 26 K HN 0.392 nan 8.250 nan 0.000 0.445 27 V N 2.130 122.254 119.914 0.349 0.000 2.667 27 V HA 0.431 4.550 4.120 -0.001 0.000 0.308 27 V C -0.561 175.691 176.094 0.264 0.000 1.048 27 V CA -0.907 61.565 62.300 0.287 0.000 0.928 27 V CB 1.746 33.751 31.823 0.303 0.000 1.004 27 V HN 0.565 nan 8.190 nan 0.000 0.444 28 I N 3.662 124.337 120.570 0.176 0.000 2.382 28 I HA 0.422 4.591 4.170 -0.001 0.000 0.285 28 I C -0.604 175.595 176.117 0.138 0.000 1.007 28 I CA -0.149 61.297 61.300 0.243 0.000 1.142 28 I CB 1.147 39.339 38.000 0.320 0.000 1.289 28 I HN 0.414 nan 8.210 nan 0.000 0.453 29 F N 6.322 126.406 119.950 0.224 0.000 2.377 29 F HA 0.547 5.074 4.527 -0.001 0.000 0.328 29 F C 0.476 176.428 175.800 0.252 0.000 1.094 29 F CA -0.395 57.729 58.000 0.207 0.000 1.093 29 F CB 1.354 40.450 39.000 0.160 0.000 1.214 29 F HN 0.214 nan 8.300 nan 0.000 0.518 30 M N 4.450 124.282 119.600 0.387 0.000 2.122 30 M HA 0.459 4.938 4.480 -0.001 0.000 0.269 30 M C -1.263 175.239 176.300 0.336 0.000 0.954 30 M CA -0.659 54.838 55.300 0.327 0.000 0.998 30 M CB 1.800 34.440 32.600 0.066 0.000 1.755 30 M HN 0.386 nan 8.290 nan 0.000 0.459 31 V N -0.152 119.976 119.914 0.356 0.000 3.158 31 V HA 1.156 5.276 4.120 -0.001 0.000 0.315 31 V C -0.234 175.898 176.094 0.064 0.000 1.148 31 V CA -0.344 62.075 62.300 0.197 0.000 1.042 31 V CB 1.802 33.739 31.823 0.191 0.000 1.101 31 V HN 0.862 nan 8.190 nan 0.000 0.448 32 G N -1.053 107.734 108.800 -0.022 0.000 2.975 32 G HA2 0.641 4.600 3.960 -0.001 0.000 0.291 32 G HA3 0.641 4.600 3.960 -0.001 0.000 0.291 32 G C 0.646 175.503 174.900 -0.071 0.000 1.334 32 G CA -0.125 44.916 45.100 -0.097 0.000 0.843 32 G HN 1.472 nan 8.290 nan 0.000 0.548 33 A N -0.790 121.994 122.820 -0.061 0.000 2.084 33 A HA 0.063 4.382 4.320 -0.001 0.000 0.221 33 A C 2.492 180.060 177.584 -0.028 0.000 1.161 33 A CA 2.706 54.726 52.037 -0.028 0.000 0.653 33 A CB -1.011 17.991 19.000 0.003 0.000 0.802 33 A HN 1.444 nan 8.150 nan 0.000 0.457 34 G N 0.917 109.686 108.800 -0.051 0.000 2.442 34 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 34 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 34 G C 1.440 176.291 174.900 -0.082 0.000 1.141 34 G CA 1.141 46.204 45.100 -0.061 0.000 0.763 34 G HN 1.000 nan 8.290 nan 0.000 0.554 35 I N -2.103 118.388 120.570 -0.132 0.000 3.176 35 I HA 0.187 4.357 4.170 -0.001 0.000 0.275 35 I C 1.611 177.711 176.117 -0.028 0.000 1.298 35 I CA 1.079 62.278 61.300 -0.168 0.000 1.445 35 I CB 0.309 38.164 38.000 -0.242 0.000 1.075 35 I HN -0.036 nan 8.210 nan 0.000 0.482 36 S N 0.293 116.015 115.700 0.037 0.000 2.559 36 S HA 0.032 4.501 4.470 -0.001 0.000 0.226 36 S C 1.793 176.415 174.600 0.037 0.000 1.000 36 S CA 0.571 58.838 58.200 0.112 0.000 0.948 36 S CB 0.102 63.356 63.200 0.090 0.000 0.870 36 S HN 0.724 nan 8.310 nan 0.000 0.497 37 T N 1.203 115.772 114.554 0.024 0.000 2.746 37 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 37 T C 1.982 176.701 174.700 0.031 0.000 1.039 37 T CA 1.750 63.861 62.100 0.020 0.000 1.142 37 T CB -0.775 68.110 68.868 0.028 0.000 0.866 37 T HN 0.413 nan 8.240 nan 0.000 0.444 38 S N 0.305 116.030 115.700 0.042 0.000 2.537 38 S HA -0.045 4.425 4.470 -0.001 0.000 0.240 38 S C 1.908 176.556 174.600 0.080 0.000 0.981 38 S CA 0.572 58.799 58.200 0.045 0.000 0.948 38 S CB -1.406 61.819 63.200 0.042 0.000 0.759 38 S HN 0.689 nan 8.310 nan 0.000 0.531 39 C N 0.924 120.276 119.300 0.088 0.000 2.618 39 C HA 0.557 5.017 4.460 -0.001 0.000 0.264 39 C C 2.148 177.246 174.990 0.180 0.000 1.334 39 C CA -0.149 58.943 59.018 0.123 0.000 1.731 39 C CB -1.340 26.450 27.740 0.083 0.000 1.852 39 C HN 0.846 nan 8.230 nan 0.000 0.566 40 G N 0.899 109.771 108.800 0.120 0.000 2.157 40 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.248 40 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.248 40 G C 0.049 175.051 174.900 0.169 0.000 0.979 40 G CA -0.271 44.945 45.100 0.193 0.000 0.650 40 G HN 0.561 nan 8.290 nan 0.000 0.529 41 I N 3.535 123.985 120.570 -0.199 0.000 2.581 41 I HA 0.156 4.326 4.170 -0.001 0.000 0.285 41 I C -1.033 175.038 176.117 -0.077 0.000 1.129 41 I CA -1.275 59.734 61.300 -0.485 0.000 1.397 41 I CB 0.609 38.256 38.000 -0.589 0.000 1.399 41 I HN 0.021 nan 8.210 nan 0.000 0.537 42 P HA 0.024 nan 4.420 nan 0.000 0.271 42 P C -0.767 176.624 177.300 0.151 0.000 1.220 42 P CA -0.259 62.918 63.100 0.128 0.000 0.768 42 P CB 0.847 32.658 31.700 0.186 0.000 0.848 43 D N 3.007 123.491 120.400 0.140 0.000 2.325 43 D HA 0.019 4.659 4.640 -0.001 0.000 0.251 43 D C 1.101 177.534 176.300 0.221 0.000 1.196 43 D CA -0.551 53.557 54.000 0.180 0.000 0.866 43 D CB 0.128 40.967 40.800 0.064 0.000 1.101 43 D HN 0.336 nan 8.370 nan 0.000 0.476 44 F N 2.912 122.931 119.950 0.115 0.000 2.408 44 F HA 0.028 4.555 4.527 -0.001 0.000 0.300 44 F C 1.492 177.419 175.800 0.211 0.000 1.090 44 F CA 0.309 58.394 58.000 0.142 0.000 1.427 44 F CB -0.053 39.001 39.000 0.090 0.000 1.070 44 F HN 0.169 nan 8.300 nan 0.000 0.549 45 R N 0.395 120.571 120.500 -0.540 0.000 2.317 45 R HA 0.128 4.468 4.340 -0.001 0.000 0.208 45 R C 0.591 176.755 176.300 -0.228 0.000 0.914 45 R CA 0.343 56.189 56.100 -0.423 0.000 1.060 45 R CB 0.123 30.098 30.300 -0.542 0.000 1.015 45 R HN 0.225 nan 8.270 nan 0.000 0.498 46 S N 1.122 116.697 115.700 -0.209 0.000 2.429 46 S HA 0.274 4.744 4.470 -0.001 0.000 0.302 46 S C -2.082 172.147 174.600 -0.619 0.000 1.115 46 S CA -1.956 56.051 58.200 -0.321 0.000 1.095 46 S CB 1.261 64.374 63.200 -0.145 0.000 0.987 46 S HN -0.142 nan 8.310 nan 0.000 0.474 47 P HA 0.087 nan 4.420 nan 0.000 0.236 47 P C 1.160 178.333 177.300 -0.211 0.000 1.172 47 P CA 0.516 62.991 63.100 -1.043 0.000 0.759 47 P CB -0.056 31.240 31.700 -0.672 0.000 0.843 48 G N -0.796 107.925 108.800 -0.132 0.000 2.539 48 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.215 48 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.215 48 G C 0.573 175.536 174.900 0.105 0.000 1.141 48 G CA 0.380 45.494 45.100 0.023 0.000 0.806 48 G HN 0.339 nan 8.290 nan 0.000 0.533 49 T N -2.025 112.593 114.554 0.107 0.000 2.904 49 T HA 0.483 4.833 4.350 -0.001 0.000 0.290 49 T C 1.583 176.458 174.700 0.290 0.000 1.018 49 T CA 0.256 62.460 62.100 0.173 0.000 1.075 49 T CB 1.873 70.842 68.868 0.167 0.000 0.986 49 T HN 0.027 nan 8.240 nan 0.000 0.523 50 G N 0.922 109.867 108.800 0.242 0.000 2.484 50 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.218 50 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.218 50 G C 1.244 176.294 174.900 0.249 0.000 1.130 50 G CA 0.551 45.805 45.100 0.257 0.000 0.784 50 G HN 0.707 nan 8.290 nan 0.000 0.543 51 L N 0.007 121.362 121.223 0.220 0.000 2.012 51 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 51 L C 2.448 179.432 176.870 0.190 0.000 1.073 51 L CA 1.960 56.915 54.840 0.193 0.000 0.748 51 L CB -0.986 41.195 42.059 0.203 0.000 0.891 51 L HN 0.343 nan 8.230 nan 0.000 0.431 52 Y N -0.303 120.039 120.300 0.071 0.000 2.114 52 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 52 Y C 2.670 178.504 175.900 -0.111 0.000 1.165 52 Y CA 2.370 60.445 58.100 -0.043 0.000 1.148 52 Y CB -0.418 37.949 38.460 -0.155 0.000 0.972 52 Y HN 0.400 nan 8.280 nan 0.000 0.504 53 H N -0.243 118.936 119.070 0.180 0.000 2.423 53 H HA -0.108 4.448 4.556 -0.001 0.000 0.297 53 H C 1.710 177.038 175.328 0.000 0.000 1.075 53 H CA 1.389 57.481 56.048 0.074 0.000 1.342 53 H CB -0.144 29.709 29.762 0.152 0.000 1.395 53 H HN 0.477 nan 8.280 nan 0.000 0.530 54 N N 0.756 119.532 118.700 0.126 0.000 2.270 54 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 54 N C 2.236 177.762 175.510 0.027 0.000 1.016 54 N CA 0.318 53.418 53.050 0.083 0.000 0.870 54 N CB -0.145 38.398 38.487 0.094 0.000 0.979 54 N HN 0.310 nan 8.380 nan 0.000 0.431 55 L N 0.856 122.063 121.223 -0.027 0.000 2.005 55 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 55 L C 2.511 179.297 176.870 -0.139 0.000 1.072 55 L CA 1.160 55.955 54.840 -0.074 0.000 0.744 55 L CB -0.579 41.411 42.059 -0.114 0.000 0.895 55 L HN 0.089 nan 8.230 nan 0.000 0.433 56 A N -0.083 122.577 122.820 -0.267 0.000 1.908 56 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 56 A C 2.403 179.939 177.584 -0.081 0.000 1.181 56 A CA 1.722 53.611 52.037 -0.247 0.000 0.627 56 A CB -0.547 18.246 19.000 -0.346 0.000 0.818 56 A HN 0.305 nan 8.150 nan 0.000 0.445 57 R N -0.745 119.742 120.500 -0.022 0.000 2.073 57 R HA 0.022 4.362 4.340 -0.001 0.000 0.234 57 R C 1.592 177.908 176.300 0.026 0.000 1.134 57 R CA 1.230 57.344 56.100 0.022 0.000 0.952 57 R CB -0.438 29.891 30.300 0.048 0.000 0.850 57 R HN 0.508 nan 8.270 nan 0.000 0.433 58 L N 1.283 122.525 121.223 0.033 0.000 2.784 58 L HA -0.067 4.273 4.340 -0.001 0.000 0.247 58 L C 0.249 177.162 176.870 0.071 0.000 1.162 58 L CA 0.796 55.673 54.840 0.062 0.000 0.881 58 L CB -0.336 41.776 42.059 0.088 0.000 1.032 58 L HN 0.275 nan 8.230 nan 0.000 0.446 59 K N -0.571 119.849 120.400 0.033 0.000 3.230 59 K HA -0.207 4.112 4.320 -0.001 0.000 0.285 59 K C 0.122 176.729 176.600 0.012 0.000 1.196 59 K CA 0.289 56.595 56.287 0.030 0.000 0.838 59 K CB -1.559 30.979 32.500 0.063 0.000 1.262 59 K HN 0.139 nan 8.250 nan 0.000 0.492 60 L N 2.065 123.252 121.223 -0.060 0.000 2.462 60 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 60 L C -0.621 176.077 176.870 -0.287 0.000 1.166 60 L CA -0.855 53.830 54.840 -0.258 0.000 0.880 60 L CB 0.571 42.462 42.059 -0.280 0.000 1.142 60 L HN -0.059 nan 8.230 nan 0.000 0.473 61 P HA -0.124 nan 4.420 nan 0.000 0.220 61 P C -1.046 176.242 177.300 -0.019 0.000 1.148 61 P CA 1.308 64.309 63.100 -0.165 0.000 0.803 61 P CB -0.094 31.530 31.700 -0.127 0.000 0.782 62 Y N -7.580 112.595 120.300 -0.209 0.000 2.638 62 Y HA 0.433 4.983 4.550 -0.001 0.000 0.334 62 Y C -2.535 173.286 175.900 -0.132 0.000 1.182 62 Y CA -2.325 55.686 58.100 -0.148 0.000 1.102 62 Y CB -0.679 37.713 38.460 -0.114 0.000 1.343 62 Y HN -0.403 nan 8.280 nan 0.000 0.463 63 P HA -0.248 nan 4.420 nan 0.000 0.210 63 P C 0.828 178.288 177.300 0.266 0.000 1.151 63 P CA 2.935 66.083 63.100 0.080 0.000 0.949 63 P CB 0.202 31.830 31.700 -0.121 0.000 0.786 64 E N -1.008 119.411 120.200 0.367 0.000 2.455 64 E HA -0.142 4.207 4.350 -0.001 0.000 0.202 64 E C 1.810 178.495 176.600 0.140 0.000 1.045 64 E CA 0.724 57.392 56.400 0.446 0.000 0.872 64 E CB -0.446 29.437 29.700 0.305 0.000 0.792 64 E HN 0.240 nan 8.360 nan 0.000 0.542 65 A N 0.814 123.422 122.820 -0.354 0.000 2.119 65 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 65 A C 2.247 179.642 177.584 -0.314 0.000 1.153 65 A CA 0.510 52.201 52.037 -0.577 0.000 0.692 65 A CB -0.223 17.950 19.000 -1.379 0.000 0.799 65 A HN 0.226 nan 8.150 nan 0.000 0.458 66 V N -1.418 118.292 119.914 -0.340 0.000 2.913 66 V HA -0.030 4.089 4.120 -0.001 0.000 0.260 66 V C 0.830 176.562 176.094 -0.603 0.000 1.098 66 V CA 1.269 63.355 62.300 -0.358 0.000 1.121 66 V CB -0.630 30.855 31.823 -0.563 0.000 0.714 66 V HN 0.564 nan 8.190 nan 0.000 0.487 67 F N 0.003 119.745 119.950 -0.347 0.000 2.908 67 F HA 0.408 4.934 4.527 -0.001 0.000 0.328 67 F C 0.148 175.670 175.800 -0.462 0.000 1.211 67 F CA -0.710 56.629 58.000 -1.101 0.000 1.291 67 F CB 0.583 39.077 39.000 -0.844 0.000 0.962 67 F HN 0.137 nan 8.300 nan 0.000 0.505 68 D N -0.052 120.433 120.400 0.141 0.000 2.344 68 D HA 0.315 4.954 4.640 -0.001 0.000 0.239 68 D C 0.995 177.598 176.300 0.504 0.000 1.064 68 D CA -0.313 53.911 54.000 0.372 0.000 0.829 68 D CB 1.864 42.826 40.800 0.270 0.000 1.129 68 D HN -0.064 nan 8.370 nan 0.000 0.506 69 V N 3.499 123.687 119.914 0.457 0.000 2.231 69 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 69 V C 1.569 177.812 176.094 0.248 0.000 1.054 69 V CA 1.872 64.350 62.300 0.296 0.000 1.015 69 V CB -0.491 31.427 31.823 0.158 0.000 0.638 69 V HN 0.658 nan 8.190 nan 0.000 0.444 70 D N -0.687 119.840 120.400 0.210 0.000 2.149 70 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 70 D C 1.851 178.245 176.300 0.156 0.000 0.990 70 D CA 1.382 55.474 54.000 0.152 0.000 0.839 70 D CB -0.345 40.542 40.800 0.145 0.000 0.948 70 D HN 0.484 nan 8.370 nan 0.000 0.460 71 F N 0.373 120.390 119.950 0.111 0.000 2.128 71 F HA -0.107 4.420 4.527 -0.001 0.000 0.295 71 F C 2.063 177.928 175.800 0.108 0.000 1.100 71 F CA 0.639 58.684 58.000 0.075 0.000 1.260 71 F CB -0.417 38.605 39.000 0.038 0.000 1.009 71 F HN -0.145 nan 8.300 nan 0.000 0.476 72 F N 1.626 121.601 119.950 0.041 0.000 2.091 72 F HA -0.288 4.239 4.527 -0.001 0.000 0.299 72 F C 2.420 178.093 175.800 -0.211 0.000 1.103 72 F CA 2.263 60.230 58.000 -0.055 0.000 1.228 72 F CB -1.009 38.021 39.000 0.049 0.000 0.984 72 F HN 0.100 nan 8.300 nan 0.000 0.477 73 Q N -0.450 119.215 119.800 -0.224 0.000 2.170 73 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 73 Q C 2.352 178.138 176.000 -0.356 0.000 0.976 73 Q CA 1.868 57.467 55.803 -0.341 0.000 0.858 73 Q CB -0.332 28.315 28.738 -0.152 0.000 0.907 73 Q HN 0.582 nan 8.270 nan 0.000 0.433 74 S N -0.583 114.909 115.700 -0.347 0.000 2.470 74 S HA -0.039 4.431 4.470 -0.001 0.000 0.225 74 S C 0.346 174.665 174.600 -0.468 0.000 1.006 74 S CA 0.519 58.513 58.200 -0.344 0.000 0.934 74 S CB 0.454 63.493 63.200 -0.268 0.000 0.778 74 S HN 0.193 nan 8.310 nan 0.000 0.517 75 D N 0.748 120.740 120.400 -0.680 0.000 2.296 75 D HA 0.247 4.887 4.640 -0.001 0.000 0.224 75 D C -2.660 173.298 176.300 -0.571 0.000 1.324 75 D CA -1.221 52.401 54.000 -0.630 0.000 0.940 75 D CB 1.745 42.177 40.800 -0.613 0.000 1.492 75 D HN -0.010 nan 8.370 nan 0.000 0.531 76 P HA -0.010 nan 4.420 nan 0.000 0.245 76 P C 1.632 178.924 177.300 -0.013 0.000 1.206 76 P CA -0.190 62.670 63.100 -0.400 0.000 0.781 76 P CB 0.711 31.745 31.700 -1.109 0.000 0.994 77 L N 1.501 122.643 121.223 -0.135 0.000 2.013 77 L HA -0.042 4.298 4.340 -0.001 0.000 0.212 77 L C -0.761 176.299 176.870 0.316 0.000 1.073 77 L CA 2.662 57.628 54.840 0.210 0.000 0.753 77 L CB -2.247 39.933 42.059 0.202 0.000 0.890 77 L HN -0.016 nan 8.230 nan 0.000 0.432 78 P HA -0.233 nan 4.420 nan 0.000 0.214 78 P C 1.734 179.222 177.300 0.314 0.000 1.163 78 P CA 1.644 64.917 63.100 0.289 0.000 0.889 78 P CB -0.291 31.627 31.700 0.363 0.000 0.790 79 F N -1.251 118.887 119.950 0.314 0.000 2.126 79 F HA -0.245 4.282 4.527 -0.001 0.000 0.299 79 F C 2.132 178.175 175.800 0.405 0.000 1.096 79 F CA 1.509 59.680 58.000 0.285 0.000 1.255 79 F CB -1.069 38.152 39.000 0.367 0.000 0.997 79 F HN -0.134 nan 8.300 nan 0.000 0.479 80 Y N 0.584 121.091 120.300 0.346 0.000 2.207 80 Y HA -0.221 4.329 4.550 -0.001 0.000 0.287 80 Y C 2.714 178.649 175.900 0.058 0.000 1.156 80 Y CA 2.083 60.338 58.100 0.258 0.000 1.182 80 Y CB -1.192 37.514 38.460 0.410 0.000 0.979 80 Y HN 0.036 nan 8.280 nan 0.000 0.521 81 T N 0.214 114.909 114.554 0.236 0.000 2.821 81 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 81 T C 2.042 176.768 174.700 0.043 0.000 1.046 81 T CA 1.321 63.497 62.100 0.126 0.000 1.139 81 T CB -0.523 68.426 68.868 0.135 0.000 0.871 81 T HN 0.352 nan 8.240 nan 0.000 0.454 82 L N 0.611 121.826 121.223 -0.014 0.000 2.156 82 L HA 0.131 4.471 4.340 -0.001 0.000 0.208 82 L C 2.606 179.425 176.870 -0.085 0.000 1.095 82 L CA 1.106 55.912 54.840 -0.056 0.000 0.770 82 L CB -0.464 41.508 42.059 -0.146 0.000 0.914 82 L HN 0.221 nan 8.230 nan 0.000 0.439 83 A N 0.232 122.932 122.820 -0.200 0.000 1.902 83 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 83 A C 2.406 179.922 177.584 -0.114 0.000 1.181 83 A CA 1.941 53.863 52.037 -0.192 0.000 0.623 83 A CB -0.582 18.328 19.000 -0.150 0.000 0.818 83 A HN 0.498 nan 8.150 nan 0.000 0.443 84 K N -0.290 120.052 120.400 -0.097 0.000 2.103 84 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 84 K C 1.989 178.579 176.600 -0.015 0.000 1.048 84 K CA 1.931 58.164 56.287 -0.090 0.000 0.930 84 K CB -0.122 32.340 32.500 -0.064 0.000 0.716 84 K HN 0.578 nan 8.250 nan 0.000 0.444 85 E N 0.117 120.337 120.200 0.033 0.000 2.170 85 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 85 E C 1.455 178.175 176.600 0.201 0.000 0.981 85 E CA 0.591 57.052 56.400 0.101 0.000 0.830 85 E CB 0.197 29.970 29.700 0.121 0.000 0.775 85 E HN 0.326 nan 8.360 nan 0.000 0.470 86 L N 0.477 121.794 121.223 0.157 0.000 2.640 86 L HA 0.200 4.539 4.340 -0.001 0.000 0.230 86 L C 0.035 176.984 176.870 0.133 0.000 1.123 86 L CA -0.558 54.411 54.840 0.215 0.000 0.900 86 L CB 0.029 42.177 42.059 0.148 0.000 1.146 86 L HN 0.153 nan 8.230 nan 0.000 0.484 87 Y N 2.859 123.084 120.300 -0.125 0.000 2.811 87 Y HA -0.017 4.533 4.550 -0.001 0.000 0.334 87 Y C -1.777 174.098 175.900 -0.042 0.000 1.247 87 Y CA -1.510 56.421 58.100 -0.281 0.000 1.526 87 Y CB 0.251 38.526 38.460 -0.309 0.000 1.284 87 Y HN -0.063 nan 8.280 nan 0.000 0.586 88 P HA 0.085 nan 4.420 nan 0.000 0.262 88 P C 0.333 177.688 177.300 0.091 0.000 1.182 88 P CA 1.959 65.031 63.100 -0.047 0.000 0.761 88 P CB 0.456 32.068 31.700 -0.148 0.000 0.795 89 G N 3.364 112.228 108.800 0.106 0.000 2.253 89 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.209 89 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.209 89 G C 1.127 176.045 174.900 0.030 0.000 0.997 89 G CA -0.292 44.854 45.100 0.077 0.000 0.640 89 G HN 0.481 nan 8.290 nan 0.000 0.496 90 N N -0.051 118.662 118.700 0.022 0.000 2.463 90 N HA 0.236 4.975 4.740 -0.001 0.000 0.181 90 N C 0.111 175.278 175.510 -0.571 0.000 1.078 90 N CA 0.852 53.748 53.050 -0.257 0.000 0.902 90 N CB 0.009 38.301 38.487 -0.324 0.000 0.970 90 N HN 0.462 nan 8.380 nan 0.000 0.451 91 F N -0.317 119.636 119.950 0.006 0.000 2.664 91 F HA 0.520 5.047 4.527 -0.000 0.000 0.329 91 F C 0.468 176.260 175.800 -0.014 0.000 1.090 91 F CA -1.029 56.972 58.000 0.001 0.000 0.978 91 F CB 1.128 40.129 39.000 0.001 0.000 1.378 91 F HN -0.435 nan 8.300 nan 0.000 0.495 92 R N 0.294 120.915 120.500 0.201 0.000 2.803 92 R HA 0.517 4.856 4.340 -0.001 0.000 0.276 92 R C -2.859 173.467 176.300 0.045 0.000 0.978 92 R CA -2.381 53.780 56.100 0.101 0.000 0.939 92 R CB 1.320 31.686 30.300 0.109 0.000 1.179 92 R HN 0.209 nan 8.270 nan 0.000 0.472 93 P HA 0.015 nan 4.420 nan 0.000 0.268 93 P C -0.050 177.261 177.300 0.018 0.000 1.205 93 P CA 0.044 62.986 63.100 -0.263 0.000 0.771 93 P CB 0.634 31.951 31.700 -0.640 0.000 0.858 94 S N 1.885 117.721 115.700 0.226 0.000 2.681 94 S HA 0.239 4.709 4.470 -0.001 0.000 0.270 94 S C 1.275 176.076 174.600 0.335 0.000 1.209 94 S CA -0.446 57.941 58.200 0.311 0.000 0.988 94 S CB 0.849 64.254 63.200 0.341 0.000 1.006 94 S HN 0.401 nan 8.310 nan 0.000 0.558 95 K N -0.479 120.140 120.400 0.365 0.000 2.097 95 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 95 K C 1.793 178.648 176.600 0.425 0.000 1.049 95 K CA 1.381 57.937 56.287 0.448 0.000 0.933 95 K CB -0.385 32.341 32.500 0.377 0.000 0.717 95 K HN 0.678 nan 8.250 nan 0.000 0.442 96 F N 1.192 121.239 119.950 0.161 0.000 2.186 96 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 96 F C 1.764 177.510 175.800 -0.089 0.000 1.090 96 F CA 1.791 59.805 58.000 0.023 0.000 1.307 96 F CB -0.302 38.660 39.000 -0.064 0.000 1.019 96 F HN 0.169 nan 8.300 nan 0.000 0.489 97 H N -1.903 117.108 119.070 -0.099 0.000 2.352 97 H HA -0.198 4.357 4.556 -0.001 0.000 0.299 97 H C 1.935 177.052 175.328 -0.351 0.000 1.097 97 H CA 2.596 58.460 56.048 -0.308 0.000 1.311 97 H CB -0.543 29.024 29.762 -0.325 0.000 1.377 97 H HN 0.359 nan 8.280 nan 0.000 0.504 98 Y N -0.541 119.812 120.300 0.089 0.000 2.421 98 Y HA -0.150 4.399 4.550 -0.001 0.000 0.292 98 Y C 2.307 178.268 175.900 0.103 0.000 1.136 98 Y CA 0.230 58.397 58.100 0.111 0.000 1.255 98 Y CB 0.009 38.569 38.460 0.167 0.000 0.991 98 Y HN 0.180 nan 8.280 nan 0.000 0.552 99 L N -0.021 121.246 121.223 0.073 0.000 2.083 99 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 99 L C 1.856 178.516 176.870 -0.350 0.000 1.083 99 L CA 1.612 56.356 54.840 -0.160 0.000 0.752 99 L CB -0.563 41.227 42.059 -0.449 0.000 0.899 99 L HN 0.205 nan 8.230 nan 0.000 0.433 100 L N -0.521 120.367 121.223 -0.559 0.000 2.046 100 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 100 L C 2.618 179.413 176.870 -0.125 0.000 1.077 100 L CA 1.490 56.011 54.840 -0.533 0.000 0.747 100 L CB -0.670 41.052 42.059 -0.562 0.000 0.896 100 L HN 0.263 nan 8.230 nan 0.000 0.432 101 K N 0.784 121.170 120.400 -0.024 0.000 2.057 101 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 101 K C 1.960 178.641 176.600 0.134 0.000 1.049 101 K CA 1.453 57.788 56.287 0.080 0.000 0.931 101 K CB -0.539 32.057 32.500 0.161 0.000 0.714 101 K HN 0.064 nan 8.250 nan 0.000 0.440 102 L N -0.052 121.294 121.223 0.205 0.000 2.012 102 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 102 L C 1.916 178.919 176.870 0.222 0.000 1.073 102 L CA 1.768 56.741 54.840 0.223 0.000 0.748 102 L CB -0.746 41.516 42.059 0.338 0.000 0.891 102 L HN 0.148 nan 8.230 nan 0.000 0.431 103 F N 0.001 119.976 119.950 0.042 0.000 2.202 103 F HA -0.219 4.307 4.527 -0.001 0.000 0.301 103 F C 2.751 178.569 175.800 0.030 0.000 1.082 103 F CA 1.704 59.760 58.000 0.093 0.000 1.313 103 F CB -0.854 38.245 39.000 0.165 0.000 1.024 103 F HN 0.346 nan 8.300 nan 0.000 0.495 104 Q N 0.030 119.942 119.800 0.187 0.000 2.172 104 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 104 Q C 1.493 177.508 176.000 0.025 0.000 0.964 104 Q CA 1.560 57.416 55.803 0.089 0.000 0.855 104 Q CB -0.013 28.759 28.738 0.058 0.000 0.918 104 Q HN 0.271 nan 8.270 nan 0.000 0.444 105 D N 0.284 120.683 120.400 -0.000 0.000 2.149 105 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 105 D C 1.120 177.336 176.300 -0.139 0.000 0.972 105 D CA 0.882 54.846 54.000 -0.060 0.000 0.835 105 D CB 0.089 40.850 40.800 -0.065 0.000 0.966 105 D HN 0.064 nan 8.370 nan 0.000 0.476 106 K N 0.951 121.217 120.400 -0.224 0.000 2.476 106 K HA -0.021 4.299 4.320 -0.001 0.000 0.196 106 K C -0.139 176.369 176.600 -0.155 0.000 1.025 106 K CA -0.022 56.057 56.287 -0.346 0.000 1.138 106 K CB 0.014 32.041 32.500 -0.788 0.000 0.860 106 K HN 0.022 nan 8.250 nan 0.000 0.515 107 D N 0.196 120.557 120.400 -0.065 0.000 2.811 107 D HA -0.146 4.494 4.640 -0.001 0.000 0.231 107 D C 0.284 176.610 176.300 0.043 0.000 1.157 107 D CA 0.913 54.913 54.000 -0.001 0.000 0.716 107 D CB -0.911 39.887 40.800 -0.004 0.000 1.077 107 D HN 0.141 nan 8.370 nan 0.000 0.428 108 V N -2.409 117.539 119.914 0.057 0.000 3.214 108 V HA 0.454 4.573 4.120 -0.001 0.000 0.330 108 V C 0.297 176.544 176.094 0.255 0.000 1.403 108 V CA -0.528 61.843 62.300 0.119 0.000 1.143 108 V CB 0.525 32.365 31.823 0.028 0.000 1.098 108 V HN 0.220 nan 8.190 nan 0.000 0.463 109 L N 1.524 122.893 121.223 0.243 0.000 2.280 109 L HA 0.676 5.015 4.340 -0.001 0.000 0.287 109 L C 0.955 177.903 176.870 0.130 0.000 1.023 109 L CA 0.056 55.068 54.840 0.286 0.000 0.819 109 L CB 1.652 43.867 42.059 0.261 0.000 1.212 109 L HN 0.158 nan 8.230 nan 0.000 0.420 110 K N 3.392 123.849 120.400 0.094 0.000 2.202 110 K HA 0.285 4.604 4.320 -0.001 0.000 0.201 110 K C 0.111 176.644 176.600 -0.111 0.000 1.051 110 K CA 0.618 56.825 56.287 -0.132 0.000 0.977 110 K CB 0.259 32.531 32.500 -0.380 0.000 0.792 110 K HN 0.626 nan 8.250 nan 0.000 0.469 111 R N -1.801 118.715 120.500 0.026 0.000 2.825 111 R HA 0.361 4.701 4.340 -0.001 0.000 0.274 111 R C -2.316 174.044 176.300 0.099 0.000 1.026 111 R CA -0.339 55.747 56.100 -0.023 0.000 0.867 111 R CB 1.362 31.601 30.300 -0.101 0.000 1.268 111 R HN -0.119 nan 8.270 nan 0.000 0.491 112 V N 4.283 124.185 119.914 -0.020 0.000 2.462 112 V HA 0.528 4.648 4.120 -0.001 0.000 0.288 112 V C -1.616 174.489 176.094 0.017 0.000 1.020 112 V CA -0.403 61.965 62.300 0.113 0.000 0.857 112 V CB 1.201 33.054 31.823 0.050 0.000 1.013 112 V HN 0.709 nan 8.190 nan 0.000 0.431 113 Y N 4.162 124.580 120.300 0.198 0.000 2.425 113 Y HA 0.561 5.111 4.550 -0.001 0.000 0.347 113 Y C 0.860 176.946 175.900 0.309 0.000 0.976 113 Y CA -0.033 58.213 58.100 0.243 0.000 1.190 113 Y CB 1.689 40.260 38.460 0.184 0.000 1.136 113 Y HN 0.607 nan 8.280 nan 0.000 0.517 114 T N 3.270 117.987 114.554 0.273 0.000 2.823 114 T HA 0.221 4.571 4.350 -0.001 0.000 0.279 114 T C 0.469 175.027 174.700 -0.237 0.000 0.998 114 T CA -0.704 61.435 62.100 0.066 0.000 0.994 114 T CB 0.954 69.833 68.868 0.019 0.000 0.960 114 T HN 0.817 nan 8.240 nan 0.000 0.448 115 Q N 3.068 122.501 119.800 -0.612 0.000 2.319 115 Q HA 0.255 4.595 4.340 -0.001 0.000 0.202 115 Q C 0.139 175.855 176.000 -0.473 0.000 0.896 115 Q CA -0.483 54.726 55.803 -0.990 0.000 0.942 115 Q CB 0.202 27.951 28.738 -1.649 0.000 1.083 115 Q HN 0.381 nan 8.270 nan 0.000 0.510 116 N N 1.983 120.522 118.700 -0.268 0.000 2.467 116 N HA 0.159 4.899 4.740 -0.001 0.000 0.262 116 N C 0.703 176.133 175.510 -0.134 0.000 1.234 116 N CA -0.047 52.914 53.050 -0.149 0.000 0.952 116 N CB 1.136 39.585 38.487 -0.064 0.000 1.158 116 N HN 0.384 nan 8.380 nan 0.000 0.463 117 I N -2.399 118.100 120.570 -0.119 0.000 4.082 117 I HA 0.211 4.380 4.170 -0.001 0.000 0.337 117 I C 0.399 176.496 176.117 -0.033 0.000 1.352 117 I CA -0.242 60.987 61.300 -0.119 0.000 1.097 117 I CB 0.041 37.917 38.000 -0.207 0.000 1.048 117 I HN 0.206 nan 8.210 nan 0.000 0.393 118 D N 0.757 121.142 120.400 -0.024 0.000 2.347 118 D HA -0.147 4.492 4.640 -0.001 0.000 0.215 118 D C 1.260 177.548 176.300 -0.021 0.000 0.976 118 D CA 1.250 55.244 54.000 -0.009 0.000 0.884 118 D CB -0.649 40.111 40.800 -0.067 0.000 0.915 118 D HN 0.522 nan 8.370 nan 0.000 0.526 119 T N -2.422 112.114 114.554 -0.030 0.000 3.946 119 T HA -0.279 4.071 4.350 -0.001 0.000 0.356 119 T C 0.774 175.426 174.700 -0.080 0.000 0.758 119 T CA 0.943 63.020 62.100 -0.037 0.000 1.911 119 T CB -2.455 66.400 68.868 -0.021 0.000 1.835 119 T HN 0.420 nan 8.240 nan 0.000 0.807 120 L N -0.899 120.236 121.223 -0.146 0.000 2.395 120 L HA 0.074 4.413 4.340 -0.001 0.000 0.218 120 L C 2.705 179.391 176.870 -0.306 0.000 1.130 120 L CA 1.260 55.881 54.840 -0.365 0.000 0.826 120 L CB -0.251 41.294 42.059 -0.856 0.000 0.941 120 L HN 0.392 nan 8.230 nan 0.000 0.451 121 E N 0.068 120.228 120.200 -0.067 0.000 2.028 121 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 121 E C 2.184 178.748 176.600 -0.059 0.000 0.988 121 E CA 0.968 57.366 56.400 -0.004 0.000 0.799 121 E CB -0.138 29.573 29.700 0.019 0.000 0.755 121 E HN 0.216 nan 8.360 nan 0.000 0.447 122 R N 0.719 121.190 120.500 -0.047 0.000 2.083 122 R HA -0.213 4.127 4.340 -0.001 0.000 0.237 122 R C 2.422 178.696 176.300 -0.043 0.000 1.137 122 R CA 1.886 57.965 56.100 -0.035 0.000 0.951 122 R CB -0.177 30.111 30.300 -0.021 0.000 0.851 122 R HN 0.236 nan 8.270 nan 0.000 0.434 123 Q N -0.407 119.353 119.800 -0.067 0.000 2.297 123 Q HA -0.122 4.218 4.340 -0.001 0.000 0.208 123 Q C 1.268 177.227 176.000 -0.069 0.000 0.981 123 Q CA 1.547 57.313 55.803 -0.062 0.000 0.876 123 Q CB -0.006 28.685 28.738 -0.079 0.000 0.921 123 Q HN 0.474 nan 8.270 nan 0.000 0.446 124 A N -0.877 121.867 122.820 -0.128 0.000 2.251 124 A HA 0.353 4.672 4.320 -0.001 0.000 0.209 124 A C 1.361 178.945 177.584 -0.000 0.000 1.187 124 A CA 0.719 52.668 52.037 -0.147 0.000 0.823 124 A CB -0.052 18.715 19.000 -0.389 0.000 0.846 124 A HN 0.593 nan 8.150 nan 0.000 0.486 125 G N -1.741 107.059 108.800 0.001 0.000 2.179 125 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 125 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 125 G C 0.197 175.103 174.900 0.011 0.000 0.990 125 G CA -0.053 45.062 45.100 0.026 0.000 0.646 125 G HN 0.687 nan 8.290 nan 0.000 0.517 126 V N 2.457 122.364 119.914 -0.011 0.000 2.529 126 V HA 0.215 4.334 4.120 -0.001 0.000 0.292 126 V C 1.186 177.273 176.094 -0.011 0.000 1.028 126 V CA 0.244 62.535 62.300 -0.016 0.000 1.074 126 V CB 0.970 32.769 31.823 -0.039 0.000 0.958 126 V HN 0.366 nan 8.190 nan 0.000 0.481 127 K N 3.306 123.702 120.400 -0.007 0.000 2.414 127 K HA 0.003 4.323 4.320 -0.001 0.000 0.272 127 K C 1.029 177.621 176.600 -0.013 0.000 0.993 127 K CA 0.119 56.402 56.287 -0.006 0.000 0.964 127 K CB 0.503 33.000 32.500 -0.005 0.000 0.925 127 K HN 0.781 nan 8.250 nan 0.000 0.487 128 D N 1.694 122.090 120.400 -0.006 0.000 2.116 128 D HA -0.243 4.396 4.640 -0.001 0.000 0.193 128 D C 1.371 177.660 176.300 -0.018 0.000 0.998 128 D CA 1.800 55.797 54.000 -0.005 0.000 0.836 128 D CB 0.077 40.883 40.800 0.009 0.000 0.951 128 D HN 0.651 nan 8.370 nan 0.000 0.449 129 D N -0.740 119.648 120.400 -0.020 0.000 2.133 129 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 129 D C 1.729 177.996 176.300 -0.055 0.000 0.997 129 D CA 0.932 54.913 54.000 -0.032 0.000 0.840 129 D CB -0.071 40.712 40.800 -0.028 0.000 0.947 129 D HN 0.318 nan 8.370 nan 0.000 0.452 130 L N -0.065 121.126 121.223 -0.054 0.000 2.599 130 L HA 0.190 4.529 4.340 -0.001 0.000 0.230 130 L C 0.341 177.152 176.870 -0.097 0.000 1.141 130 L CA -0.069 54.727 54.840 -0.073 0.000 0.877 130 L CB -0.043 41.991 42.059 -0.041 0.000 1.009 130 L HN 0.054 nan 8.230 nan 0.000 0.447 131 I N 0.495 121.014 120.570 -0.085 0.000 2.460 131 I HA 0.285 4.455 4.170 -0.001 0.000 0.298 131 I C -0.388 175.665 176.117 -0.106 0.000 0.989 131 I CA -0.487 60.760 61.300 -0.089 0.000 1.173 131 I CB 2.546 40.520 38.000 -0.043 0.000 1.338 131 I HN -0.147 nan 8.210 nan 0.000 0.456 132 I N 5.172 125.668 120.570 -0.124 0.000 2.521 132 I HA 0.203 4.372 4.170 -0.001 0.000 0.277 132 I C -0.363 175.783 176.117 0.049 0.000 1.054 132 I CA -0.360 60.910 61.300 -0.050 0.000 1.117 132 I CB 1.337 39.239 38.000 -0.163 0.000 1.217 132 I HN 0.639 nan 8.210 nan 0.000 0.469 133 E N 4.606 124.821 120.200 0.024 0.000 1.932 133 E HA 0.301 4.651 4.350 -0.001 0.000 0.259 133 E C 1.283 177.860 176.600 -0.038 0.000 1.099 133 E CA -0.225 56.164 56.400 -0.019 0.000 0.970 133 E CB 1.025 30.708 29.700 -0.027 0.000 1.143 133 E HN 0.676 nan 8.360 nan 0.000 0.441 134 A N 1.946 124.727 122.820 -0.065 0.000 2.032 134 A HA -0.213 4.107 4.320 -0.001 0.000 0.221 134 A C 1.208 178.652 177.584 -0.233 0.000 1.165 134 A CA 1.314 53.216 52.037 -0.225 0.000 0.645 134 A CB -0.409 18.320 19.000 -0.453 0.000 0.807 134 A HN 0.640 nan 8.150 nan 0.000 0.453 135 H N -1.617 117.293 119.070 -0.267 0.000 2.505 135 H HA 0.404 4.959 4.556 -0.001 0.000 0.286 135 H C 1.260 176.431 175.328 -0.262 0.000 1.072 135 H CA -0.424 55.438 56.048 -0.309 0.000 1.141 135 H CB 0.152 29.670 29.762 -0.407 0.000 1.550 135 H HN 0.714 nan 8.280 nan 0.000 0.547 136 G N 1.234 109.984 108.800 -0.084 0.000 2.693 136 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.226 136 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.226 136 G C -0.136 174.683 174.900 -0.136 0.000 1.354 136 G CA -0.161 44.878 45.100 -0.101 0.000 0.873 136 G HN 0.658 nan 8.290 nan 0.000 0.562 137 S N -2.685 112.926 115.700 -0.148 0.000 2.757 137 S HA 0.729 5.198 4.470 -0.001 0.000 0.285 137 S C 0.172 174.607 174.600 -0.275 0.000 1.196 137 S CA 0.138 58.221 58.200 -0.194 0.000 0.856 137 S CB 0.966 64.144 63.200 -0.037 0.000 1.212 137 S HN 1.097 nan 8.310 nan 0.000 0.516 138 F N 0.817 120.721 119.950 -0.077 0.000 2.727 138 F HA 0.436 4.963 4.527 -0.001 0.000 0.302 138 F C 2.497 178.268 175.800 -0.049 0.000 1.097 138 F CA 0.207 58.153 58.000 -0.089 0.000 1.330 138 F CB -0.034 38.776 39.000 -0.318 0.000 1.084 138 F HN 0.762 nan 8.300 nan 0.000 0.578 139 A N -0.693 122.159 122.820 0.053 0.000 2.070 139 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 139 A C 0.108 177.467 177.584 -0.375 0.000 1.159 139 A CA 1.318 53.270 52.037 -0.141 0.000 0.656 139 A CB -0.814 18.059 19.000 -0.212 0.000 0.800 139 A HN 0.408 nan 8.150 nan 0.000 0.453 140 H N -4.094 115.029 119.070 0.088 0.000 2.865 140 H HA 0.663 5.219 4.556 -0.001 0.000 0.372 140 H C -1.108 174.290 175.328 0.116 0.000 1.173 140 H CA -0.815 55.293 56.048 0.100 0.000 1.147 140 H CB 1.565 31.365 29.762 0.064 0.000 1.805 140 H HN 0.145 nan 8.280 nan 0.000 0.553 141 C N 2.322 121.791 119.300 0.281 0.000 2.888 141 C HA 0.526 4.985 4.460 -0.001 0.000 0.308 141 C C -1.164 173.996 174.990 0.284 0.000 1.213 141 C CA -0.521 58.616 59.018 0.198 0.000 1.461 141 C CB 1.180 29.025 27.740 0.174 0.000 1.934 141 C HN 1.013 nan 8.230 nan 0.000 0.474 142 H N -0.304 118.805 119.070 0.066 0.000 3.017 142 H HA 0.494 5.050 4.556 -0.001 0.000 0.346 142 H C -0.952 174.396 175.328 0.033 0.000 1.286 142 H CA -0.651 55.458 56.048 0.101 0.000 1.120 142 H CB 0.810 30.599 29.762 0.046 0.000 1.860 142 H HN 0.751 nan 8.280 nan 0.000 0.542 143 C N 3.401 122.746 119.300 0.075 0.000 2.585 143 C HA 0.255 4.714 4.460 -0.001 0.000 0.406 143 C C 2.367 177.339 174.990 -0.029 0.000 1.312 143 C CA -0.332 58.671 59.018 -0.025 0.000 1.924 143 C CB -1.872 25.923 27.740 0.092 0.000 2.578 143 C HN 0.744 nan 8.230 nan 0.000 0.580 144 I N 3.695 124.200 120.570 -0.109 0.000 3.444 144 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 144 I C 1.405 177.526 176.117 0.006 0.000 1.302 144 I CA 1.429 62.691 61.300 -0.063 0.000 1.368 144 I CB -0.459 37.483 38.000 -0.097 0.000 1.048 144 I HN 0.725 nan 8.210 nan 0.000 0.487 145 G N 1.138 109.948 108.800 0.016 0.000 2.692 145 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.209 145 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.209 145 G C 1.492 176.418 174.900 0.044 0.000 1.166 145 G CA 0.689 45.804 45.100 0.024 0.000 0.844 145 G HN 0.599 nan 8.290 nan 0.000 0.596 146 C N -0.773 118.564 119.300 0.062 0.000 2.912 146 C HA 0.586 5.046 4.460 -0.001 0.000 0.274 146 C C 2.172 177.213 174.990 0.086 0.000 1.248 146 C CA 0.461 59.520 59.018 0.067 0.000 1.694 146 C CB 0.013 27.795 27.740 0.070 0.000 2.024 146 C HN 1.359 nan 8.230 nan 0.000 0.605 147 G N 1.235 110.111 108.800 0.126 0.000 2.176 147 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 147 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 147 G C 0.180 175.180 174.900 0.165 0.000 0.979 147 G CA 0.471 45.663 45.100 0.153 0.000 0.641 147 G HN 0.910 nan 8.290 nan 0.000 0.530 148 K N 0.555 121.060 120.400 0.175 0.000 2.518 148 K HA 0.311 4.630 4.320 -0.001 0.000 0.276 148 K C 0.669 177.415 176.600 0.244 0.000 0.974 148 K CA 0.079 56.467 56.287 0.169 0.000 0.986 148 K CB 0.325 32.939 32.500 0.190 0.000 0.901 148 K HN 0.085 nan 8.250 nan 0.000 0.497 149 V N 4.444 124.432 119.914 0.124 0.000 2.607 149 V HA 0.217 4.337 4.120 -0.001 0.000 0.289 149 V C -0.785 175.341 176.094 0.053 0.000 1.053 149 V CA -0.306 62.086 62.300 0.152 0.000 0.996 149 V CB 0.598 32.470 31.823 0.081 0.000 0.995 149 V HN 0.606 nan 8.190 nan 0.000 0.476 150 Y N 3.444 123.815 120.300 0.117 0.000 2.477 150 Y HA 0.483 5.033 4.550 -0.001 0.000 0.347 150 Y C -2.320 173.651 175.900 0.118 0.000 0.981 150 Y CA -2.535 55.631 58.100 0.110 0.000 1.033 150 Y CB 2.213 40.742 38.460 0.115 0.000 1.245 150 Y HN 0.471 nan 8.280 nan 0.000 0.455 151 P HA 0.049 nan 4.420 nan 0.000 0.268 151 P C -1.916 175.513 177.300 0.215 0.000 1.204 151 P CA -1.046 62.152 63.100 0.163 0.000 0.768 151 P CB 0.579 32.348 31.700 0.115 0.000 0.842 152 P HA -0.218 nan 4.420 nan 0.000 0.220 152 P C 0.941 178.404 177.300 0.270 0.000 1.144 152 P CA 1.535 64.782 63.100 0.245 0.000 0.800 152 P CB 0.222 32.033 31.700 0.186 0.000 0.772 153 Q N -0.040 119.869 119.800 0.183 0.000 2.079 153 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 153 Q C 2.362 178.435 176.000 0.121 0.000 0.974 153 Q CA 0.929 56.806 55.803 0.123 0.000 0.840 153 Q CB -1.637 27.149 28.738 0.079 0.000 0.898 153 Q HN 0.108 nan 8.270 nan 0.000 0.430 154 V N 0.125 120.145 119.914 0.178 0.000 2.324 154 V HA -0.270 3.850 4.120 -0.001 0.000 0.250 154 V C 1.808 178.015 176.094 0.188 0.000 1.060 154 V CA 1.955 64.363 62.300 0.181 0.000 1.042 154 V CB -0.380 31.600 31.823 0.261 0.000 0.650 154 V HN 0.451 nan 8.190 nan 0.000 0.450 155 F N 1.183 121.194 119.950 0.102 0.000 2.146 155 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 155 F C 2.379 178.173 175.800 -0.009 0.000 1.096 155 F CA 2.400 60.448 58.000 0.081 0.000 1.275 155 F CB -0.489 38.583 39.000 0.121 0.000 1.008 155 F HN 0.101 nan 8.300 nan 0.000 0.480 156 K N 0.191 120.529 120.400 -0.103 0.000 2.097 156 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 156 K C 2.252 178.627 176.600 -0.375 0.000 1.049 156 K CA 1.539 57.569 56.287 -0.429 0.000 0.933 156 K CB -0.303 31.950 32.500 -0.411 0.000 0.717 156 K HN 0.439 nan 8.250 nan 0.000 0.442 157 S N 0.354 115.933 115.700 -0.201 0.000 2.447 157 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 157 S C 1.800 176.293 174.600 -0.178 0.000 1.006 157 S CA 1.146 59.249 58.200 -0.161 0.000 0.957 157 S CB -0.089 63.064 63.200 -0.077 0.000 0.773 157 S HN 0.278 nan 8.310 nan 0.000 0.507 158 K N 0.844 121.130 120.400 -0.191 0.000 2.432 158 K HA 0.287 4.607 4.320 -0.001 0.000 0.196 158 K C 1.596 178.081 176.600 -0.191 0.000 1.038 158 K CA 0.355 56.557 56.287 -0.143 0.000 0.986 158 K CB -0.255 32.245 32.500 -0.000 0.000 0.782 158 K HN 0.420 nan 8.250 nan 0.000 0.485 159 L N -0.420 120.612 121.223 -0.319 0.000 2.418 159 L HA 0.069 4.408 4.340 -0.001 0.000 0.218 159 L C 1.965 178.669 176.870 -0.277 0.000 1.125 159 L CA 0.600 55.256 54.840 -0.307 0.000 0.835 159 L CB -0.097 41.693 42.059 -0.448 0.000 0.953 159 L HN 0.188 nan 8.230 nan 0.000 0.454 160 A N -0.666 121.981 122.820 -0.289 0.000 2.238 160 A HA 0.056 4.376 4.320 -0.001 0.000 0.210 160 A C 0.704 177.989 177.584 -0.498 0.000 1.179 160 A CA -0.125 51.712 52.037 -0.333 0.000 0.827 160 A CB -0.144 nan 19.000 nan 0.000 0.856 160 A HN 0.310 nan 8.150 nan 0.000 0.488 161 E N 1.302 121.274 120.200 -0.380 0.000 2.360 161 E HA 0.183 4.532 4.350 -0.001 0.000 0.269 161 E C -0.920 175.425 176.600 -0.426 0.000 1.022 161 E CA -0.016 56.177 56.400 -0.345 0.000 0.887 161 E CB 0.350 29.926 29.700 -0.207 0.000 0.990 161 E HN 0.428 nan 8.360 nan 0.000 0.426 162 H N 3.760 122.793 119.070 -0.061 0.000 2.595 162 H HA 0.246 4.802 4.556 -0.001 0.000 0.313 162 H C -1.663 173.633 175.328 -0.053 0.000 1.023 162 H CA -1.695 54.323 56.048 -0.050 0.000 1.218 162 H CB 0.629 30.367 29.762 -0.040 0.000 1.403 162 H HN 0.543 nan 8.280 nan 0.000 0.477 163 P HA 0.371 nan 4.420 nan 0.000 0.284 163 P C 0.093 177.349 177.300 -0.073 0.000 1.292 163 P CA -0.725 62.391 63.100 0.026 0.000 0.800 163 P CB 1.715 33.423 31.700 0.014 0.000 1.188 164 I N 0.490 121.015 120.570 -0.076 0.000 2.396 164 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 164 I C 0.785 176.722 176.117 -0.300 0.000 1.056 164 I CA -0.054 61.153 61.300 -0.156 0.000 1.365 164 I CB 0.196 38.176 38.000 -0.034 0.000 1.407 164 I HN 0.455 nan 8.210 nan 0.000 0.509 165 K N 4.376 124.479 120.400 -0.495 0.000 2.597 165 K HA 0.396 4.716 4.320 -0.001 0.000 0.282 165 K C -1.689 174.426 176.600 -0.808 0.000 0.975 165 K CA -0.969 54.886 56.287 -0.720 0.000 0.867 165 K CB 1.672 33.964 32.500 -0.347 0.000 1.465 165 K HN 0.340 nan 8.250 nan 0.000 0.417 166 D N 0.887 120.755 120.400 -0.887 0.000 4.353 166 D HA -0.140 4.500 4.640 -0.001 0.000 0.242 166 D C -0.968 174.981 176.300 -0.584 0.000 1.063 166 D CA 1.068 54.767 54.000 -0.503 0.000 1.224 166 D CB -0.986 39.653 40.800 -0.267 0.000 0.831 166 D HN 0.394 nan 8.370 nan 0.000 0.405 167 F N -0.576 119.277 119.950 -0.162 0.000 2.380 167 F HA 0.424 4.950 4.527 -0.001 0.000 0.319 167 F C 1.356 177.181 175.800 0.041 0.000 1.113 167 F CA -1.217 56.709 58.000 -0.123 0.000 1.056 167 F CB 0.521 39.338 39.000 -0.305 0.000 1.289 167 F HN -0.037 nan 8.300 nan 0.000 0.515 168 V N 2.995 123.152 119.914 0.404 0.000 2.403 168 V HA 0.070 4.189 4.120 -0.001 0.000 0.265 168 V C 0.081 176.234 176.094 0.098 0.000 1.034 168 V CA -0.387 62.046 62.300 0.223 0.000 1.036 168 V CB -0.800 31.173 31.823 0.251 0.000 1.032 168 V HN 0.463 nan 8.190 nan 0.000 0.478 169 K N 3.023 123.444 120.400 0.035 0.000 2.138 169 K HA 0.362 4.681 4.320 -0.001 0.000 0.263 169 K C -0.084 176.487 176.600 -0.050 0.000 0.965 169 K CA -0.543 55.740 56.287 -0.007 0.000 0.868 169 K CB 1.913 34.423 32.500 0.016 0.000 1.083 169 K HN 0.704 nan 8.250 nan 0.000 0.443 170 C N 3.462 122.727 119.300 -0.058 0.000 2.634 170 C HA 0.026 4.485 4.460 -0.001 0.000 0.418 170 C C 1.074 176.133 174.990 0.115 0.000 1.373 170 C CA -0.164 58.867 59.018 0.021 0.000 1.756 170 C CB -0.885 26.891 27.740 0.059 0.000 2.589 170 C HN 0.857 nan 8.230 nan 0.000 0.602 171 D N 3.974 124.510 120.400 0.227 0.000 2.370 171 D HA 0.043 4.683 4.640 -0.001 0.000 0.230 171 D C 0.933 177.304 176.300 0.119 0.000 1.143 171 D CA 0.180 54.273 54.000 0.155 0.000 0.834 171 D CB -0.025 40.875 40.800 0.167 0.000 0.944 171 D HN 0.420 nan 8.370 nan 0.000 0.504 172 V N -0.308 119.678 119.914 0.119 0.000 3.029 172 V HA -0.004 4.115 4.120 -0.001 0.000 0.230 172 V C 2.152 178.283 176.094 0.062 0.000 1.254 172 V CA 0.929 63.280 62.300 0.085 0.000 1.276 172 V CB 0.650 32.529 31.823 0.092 0.000 1.080 172 V HN 0.627 nan 8.190 nan 0.000 0.495 173 C N -0.550 118.788 119.300 0.063 0.000 3.230 173 C HA 0.669 5.129 4.460 -0.001 0.000 0.300 173 C C 1.896 176.903 174.990 0.028 0.000 1.292 173 C CA 0.257 59.300 59.018 0.041 0.000 1.707 173 C CB 0.276 28.038 27.740 0.038 0.000 2.181 173 C HN 1.002 nan 8.230 nan 0.000 0.655 174 G N 0.850 109.669 108.800 0.032 0.000 2.175 174 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.244 174 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.244 174 G C -0.192 174.704 174.900 -0.007 0.000 0.982 174 G CA 0.450 45.558 45.100 0.014 0.000 0.641 174 G HN 0.597 nan 8.290 nan 0.000 0.527 175 E N -0.029 120.165 120.200 -0.011 0.000 2.369 175 E HA 0.510 4.859 4.350 -0.001 0.000 0.255 175 E C 1.210 177.778 176.600 -0.054 0.000 1.172 175 E CA -0.663 55.715 56.400 -0.037 0.000 0.932 175 E CB 0.502 30.185 29.700 -0.029 0.000 1.040 175 E HN 0.382 nan 8.360 nan 0.000 0.454 176 L N 0.897 122.069 121.223 -0.084 0.000 2.490 176 L HA 0.037 4.377 4.340 -0.001 0.000 0.274 176 L C 0.050 176.893 176.870 -0.046 0.000 1.201 176 L CA -0.194 54.601 54.840 -0.076 0.000 0.869 176 L CB 0.308 42.242 42.059 -0.209 0.000 1.123 176 L HN 0.075 nan 8.230 nan 0.000 0.484 177 V N 3.882 123.776 119.914 -0.033 0.000 2.427 177 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 177 V C 0.060 176.124 176.094 -0.051 0.000 1.034 177 V CA -0.504 61.710 62.300 -0.143 0.000 0.893 177 V CB 1.536 33.162 31.823 -0.330 0.000 0.982 177 V HN 0.828 nan 8.190 nan 0.000 0.452 178 K N 4.852 125.082 120.400 -0.284 0.000 2.480 178 K HA 0.746 5.065 4.320 -0.001 0.000 0.258 178 K C -3.208 173.085 176.600 -0.511 0.000 0.990 178 K CA -2.258 53.764 56.287 -0.441 0.000 0.857 178 K CB 2.326 34.412 32.500 -0.691 0.000 1.384 178 K HN 0.244 nan 8.250 nan 0.000 0.446 179 P HA -0.006 nan 4.420 nan 0.000 0.269 179 P C -0.435 176.735 177.300 -0.217 0.000 1.215 179 P CA -0.169 62.763 63.100 -0.280 0.000 0.780 179 P CB 0.690 32.275 31.700 -0.191 0.000 0.898 180 A N 3.723 126.518 122.820 -0.042 0.000 2.358 180 A HA 0.040 4.359 4.320 -0.001 0.000 0.232 180 A C 0.513 178.028 177.584 -0.115 0.000 1.498 180 A CA 0.359 52.411 52.037 0.025 0.000 1.400 180 A CB -1.365 17.691 19.000 0.094 0.000 0.852 180 A HN 0.351 nan 8.150 nan 0.000 0.605 181 I N 0.810 121.252 120.570 -0.213 0.000 2.395 181 I HA 0.124 4.294 4.170 -0.001 0.000 0.289 181 I C 0.193 176.258 176.117 -0.086 0.000 1.023 181 I CA -0.274 60.900 61.300 -0.210 0.000 1.350 181 I CB 1.324 39.218 38.000 -0.177 0.000 1.409 181 I HN -0.060 nan 8.210 nan 0.000 0.507 182 V N 7.250 127.089 119.914 -0.126 0.000 2.508 182 V HA 0.146 4.266 4.120 -0.001 0.000 0.281 182 V C 0.150 176.195 176.094 -0.082 0.000 1.041 182 V CA -0.112 62.120 62.300 -0.113 0.000 1.016 182 V CB 0.327 32.049 31.823 -0.167 0.000 0.984 182 V HN 0.307 nan 8.190 nan 0.000 0.478 183 F N 3.539 123.283 119.950 -0.343 0.000 2.403 183 F HA 0.583 5.110 4.527 -0.001 0.000 0.326 183 F C 0.292 175.936 175.800 -0.259 0.000 1.081 183 F CA -1.840 55.974 58.000 -0.309 0.000 1.041 183 F CB 0.816 39.725 39.000 -0.151 0.000 1.234 183 F HN 0.293 nan 8.300 nan 0.000 0.503 184 F N 1.138 121.128 119.950 0.068 0.000 2.608 184 F HA 0.353 4.879 4.527 -0.001 0.000 0.380 184 F C 1.308 177.166 175.800 0.096 0.000 1.083 184 F CA 1.274 59.303 58.000 0.047 0.000 1.266 184 F CB -0.219 38.821 39.000 0.066 0.000 1.076 184 F HN 0.667 nan 8.300 nan 0.000 0.574 185 G N 1.643 110.590 108.800 0.246 0.000 2.213 185 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 185 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 185 G C 0.149 175.116 174.900 0.111 0.000 0.991 185 G CA -0.213 44.989 45.100 0.170 0.000 0.629 185 G HN 0.554 nan 8.290 nan 0.000 0.517 186 E N 0.619 120.870 120.200 0.085 0.000 2.250 186 E HA 0.500 4.849 4.350 -0.001 0.000 0.265 186 E C -0.807 175.805 176.600 0.021 0.000 1.033 186 E CA -0.821 55.602 56.400 0.037 0.000 0.888 186 E CB 0.833 30.538 29.700 0.007 0.000 1.151 186 E HN 0.209 nan 8.360 nan 0.000 0.412 187 D N 0.524 120.933 120.400 0.014 0.000 2.340 187 D HA 0.284 4.923 4.640 -0.001 0.000 0.251 187 D C -0.401 175.900 176.300 0.002 0.000 1.080 187 D CA -0.433 53.581 54.000 0.024 0.000 0.971 187 D CB 0.814 41.636 40.800 0.038 0.000 1.137 187 D HN 0.036 nan 8.370 nan 0.000 0.475 188 L N 1.611 122.846 121.223 0.021 0.000 2.439 188 L HA 0.363 4.702 4.340 -0.001 0.000 0.259 188 L C -1.796 175.099 176.870 0.042 0.000 1.129 188 L CA -1.482 53.359 54.840 0.001 0.000 0.803 188 L CB -0.365 41.656 42.059 -0.064 0.000 1.161 188 L HN 0.249 nan 8.230 nan 0.000 0.462 189 P HA 0.066 nan 4.420 nan 0.000 0.271 189 P C -0.337 177.028 177.300 0.109 0.000 1.218 189 P CA -0.305 62.816 63.100 0.035 0.000 0.780 189 P CB 0.716 32.417 31.700 0.001 0.000 0.901 190 D N 0.850 121.293 120.400 0.070 0.000 2.172 190 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 190 D C 1.875 178.244 176.300 0.115 0.000 0.999 190 D CA 1.963 56.016 54.000 0.087 0.000 0.856 190 D CB -0.583 40.243 40.800 0.043 0.000 0.934 190 D HN 0.470 nan 8.370 nan 0.000 0.453 191 S N -0.230 115.534 115.700 0.105 0.000 2.469 191 S HA -0.165 4.305 4.470 -0.001 0.000 0.238 191 S C 1.841 176.555 174.600 0.190 0.000 0.998 191 S CA 0.239 58.506 58.200 0.111 0.000 0.957 191 S CB -0.595 62.649 63.200 0.072 0.000 0.764 191 S HN 0.269 nan 8.310 nan 0.000 0.514 192 F N 2.943 122.959 119.950 0.109 0.000 2.084 192 F HA 0.006 4.533 4.527 -0.001 0.000 0.296 192 F C 2.412 178.349 175.800 0.229 0.000 1.111 192 F CA 1.500 59.606 58.000 0.176 0.000 1.224 192 F CB -0.763 38.318 39.000 0.136 0.000 0.991 192 F HN 0.174 nan 8.300 nan 0.000 0.471 193 S N -0.071 115.672 115.700 0.072 0.000 2.395 193 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 193 S C 1.787 176.416 174.600 0.047 0.000 1.027 193 S CA 1.093 59.298 58.200 0.008 0.000 0.965 193 S CB -0.322 62.945 63.200 0.112 0.000 0.812 193 S HN 0.464 nan 8.310 nan 0.000 0.482 194 E N 0.741 120.981 120.200 0.067 0.000 2.077 194 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 194 E C 1.905 178.536 176.600 0.051 0.000 0.989 194 E CA 1.462 57.890 56.400 0.048 0.000 0.800 194 E CB -0.186 29.542 29.700 0.047 0.000 0.746 194 E HN 0.367 nan 8.360 nan 0.000 0.452 195 T N 0.217 114.826 114.554 0.091 0.000 2.942 195 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 195 T C 1.180 176.015 174.700 0.224 0.000 1.062 195 T CA 0.482 62.657 62.100 0.126 0.000 1.139 195 T CB -0.219 68.726 68.868 0.129 0.000 0.883 195 T HN 0.416 nan 8.240 nan 0.000 0.468 196 W N 1.520 122.791 121.300 -0.050 0.000 2.388 196 W HA -0.093 4.567 4.660 -0.001 0.000 0.294 196 W C 1.872 178.332 176.519 -0.098 0.000 1.212 196 W CA 0.186 57.438 57.345 -0.155 0.000 1.271 196 W CB -0.212 28.962 29.460 -0.476 0.000 1.126 196 W HN 0.174 nan 8.180 nan 0.000 0.535 197 L N 2.358 123.497 121.223 -0.140 0.000 1.989 197 L HA -0.260 4.079 4.340 -0.001 0.000 0.211 197 L C 1.920 178.674 176.870 -0.194 0.000 1.071 197 L CA 2.222 56.932 54.840 -0.215 0.000 0.749 197 L CB -1.410 40.598 42.059 -0.085 0.000 0.890 197 L HN -0.109 nan 8.230 nan 0.000 0.431 198 N N -0.277 118.371 118.700 -0.086 0.000 2.309 198 N HA -0.142 4.598 4.740 -0.001 0.000 0.182 198 N C 1.281 176.780 175.510 -0.017 0.000 1.018 198 N CA 1.314 54.341 53.050 -0.038 0.000 0.876 198 N CB -0.304 38.180 38.487 -0.006 0.000 0.972 198 N HN 0.457 nan 8.380 nan 0.000 0.434 199 D N -0.240 120.125 120.400 -0.058 0.000 2.249 199 D HA 0.074 4.714 4.640 -0.001 0.000 0.205 199 D C 1.666 177.853 176.300 -0.188 0.000 0.962 199 D CA 0.502 54.503 54.000 0.001 0.000 0.860 199 D CB 0.022 40.932 40.800 0.183 0.000 0.955 199 D HN 0.030 nan 8.370 nan 0.000 0.505 200 S N 0.114 115.471 115.700 -0.573 0.000 2.387 200 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 200 S C 1.798 176.232 174.600 -0.276 0.000 1.026 200 S CA 0.639 58.435 58.200 -0.672 0.000 0.972 200 S CB 0.116 62.784 63.200 -0.887 0.000 0.814 200 S HN 0.335 nan 8.310 nan 0.000 0.477 201 E N -0.346 119.754 120.200 -0.167 0.000 2.112 201 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 201 E C 1.757 178.358 176.600 0.002 0.000 0.979 201 E CA 0.630 56.984 56.400 -0.077 0.000 0.814 201 E CB -0.155 29.515 29.700 -0.051 0.000 0.762 201 E HN 0.643 nan 8.360 nan 0.000 0.460 202 W N 1.299 122.531 121.300 -0.114 0.000 2.338 202 W HA -0.184 4.476 4.660 -0.001 0.000 0.304 202 W C 1.619 178.107 176.519 -0.052 0.000 1.212 202 W CA 1.538 58.846 57.345 -0.061 0.000 1.264 202 W CB -0.217 29.223 29.460 -0.032 0.000 1.142 202 W HN 0.066 nan 8.180 nan 0.000 0.512 203 L N 0.125 121.368 121.223 0.032 0.000 2.023 203 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 203 L C 2.755 179.518 176.870 -0.179 0.000 1.073 203 L CA 1.548 56.317 54.840 -0.118 0.000 0.745 203 L CB -0.982 41.090 42.059 0.021 0.000 0.900 203 L HN -0.154 nan 8.230 nan 0.000 0.435 204 R N -0.005 120.417 120.500 -0.130 0.000 2.159 204 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 204 R C 1.747 177.967 176.300 -0.133 0.000 1.131 204 R CA 0.952 56.981 56.100 -0.118 0.000 0.982 204 R CB -0.199 30.040 30.300 -0.101 0.000 0.868 204 R HN 0.395 nan 8.270 nan 0.000 0.453 205 E N 0.092 120.193 120.200 -0.166 0.000 2.478 205 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 205 E C 1.308 177.772 176.600 -0.227 0.000 1.045 205 E CA 0.384 56.684 56.400 -0.166 0.000 0.868 205 E CB 0.316 29.936 29.700 -0.134 0.000 0.885 205 E HN 0.154 nan 8.360 nan 0.000 0.505 206 K N 0.334 120.543 120.400 -0.319 0.000 2.323 206 K HA 0.196 4.516 4.320 -0.001 0.000 0.197 206 K C 1.396 177.874 176.600 -0.203 0.000 1.043 206 K CA -0.047 56.036 56.287 -0.341 0.000 0.997 206 K CB 0.577 32.738 32.500 -0.566 0.000 0.807 206 K HN 0.141 nan 8.250 nan 0.000 0.497 216 Q N 1.189 120.975 119.800 -0.023 0.000 2.337 216 Q HA 0.361 4.701 4.340 -0.001 0.000 0.270 216 Q C -2.266 173.809 176.000 0.125 0.000 1.002 216 Q CA -1.670 54.149 55.803 0.027 0.000 0.888 216 Q CB 1.039 29.812 28.738 0.058 0.000 1.222 216 Q HN 0.451 nan 8.270 nan 0.000 0.400 217 P HA 0.213 nan 4.420 nan 0.000 0.272 217 P C -0.875 176.499 177.300 0.124 0.000 1.240 217 P CA -0.465 62.688 63.100 0.088 0.000 0.791 217 P CB 0.535 32.224 31.700 -0.018 0.000 0.978 218 L N 1.644 122.942 121.223 0.125 0.000 2.541 218 L HA 0.319 4.658 4.340 -0.001 0.000 0.266 218 L C -1.459 175.428 176.870 0.028 0.000 0.966 218 L CA -0.405 54.437 54.840 0.003 0.000 0.871 218 L CB 1.674 43.703 42.059 -0.050 0.000 1.232 218 L HN -0.005 nan 8.230 nan 0.000 0.408 219 V N 6.384 126.306 119.914 0.015 0.000 2.333 219 V HA 0.462 4.581 4.120 -0.001 0.000 0.274 219 V C 0.230 176.287 176.094 -0.062 0.000 1.028 219 V CA -0.294 62.013 62.300 0.011 0.000 0.851 219 V CB 1.306 33.183 31.823 0.089 0.000 1.000 219 V HN 0.540 nan 8.190 nan 0.000 0.456 220 I N 5.571 126.006 120.570 -0.225 0.000 2.307 220 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 220 I C -0.300 175.756 176.117 -0.101 0.000 1.021 220 I CA -0.560 60.599 61.300 -0.234 0.000 1.224 220 I CB 1.699 39.425 38.000 -0.457 0.000 1.376 220 I HN 0.285 nan 8.210 nan 0.000 0.470 221 V N 7.881 127.773 119.914 -0.037 0.000 2.385 221 V HA 0.338 4.458 4.120 -0.001 0.000 0.269 221 V C 0.094 176.131 176.094 -0.095 0.000 1.043 221 V CA -0.441 61.863 62.300 0.005 0.000 0.906 221 V CB 1.378 33.240 31.823 0.065 0.000 0.995 221 V HN 0.411 nan 8.190 nan 0.000 0.467 222 V N 2.927 122.829 119.914 -0.019 0.000 2.656 222 V HA 0.778 4.897 4.120 -0.001 0.000 0.307 222 V C 0.889 176.879 176.094 -0.174 0.000 1.051 222 V CA -0.121 62.069 62.300 -0.184 0.000 0.893 222 V CB 1.372 33.020 31.823 -0.290 0.000 0.999 222 V HN 1.053 nan 8.190 nan 0.000 0.426 223 G N 2.435 111.095 108.800 -0.233 0.000 2.305 223 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.287 223 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.287 223 G C 0.154 175.001 174.900 -0.089 0.000 1.036 223 G CA 0.900 45.899 45.100 -0.169 0.000 0.887 223 G HN 1.135 nan 8.290 nan 0.000 0.505 224 T N -1.545 112.974 114.554 -0.059 0.000 2.893 224 T HA 0.630 4.980 4.350 -0.001 0.000 0.293 224 T C 1.283 175.981 174.700 -0.004 0.000 1.027 224 T CA 0.616 62.708 62.100 -0.013 0.000 0.988 224 T CB 1.348 70.250 68.868 0.057 0.000 1.043 224 T HN 0.954 nan 8.240 nan 0.000 0.461 225 S N 3.762 119.466 115.700 0.007 0.000 2.593 225 S HA 0.188 4.657 4.470 -0.001 0.000 0.217 225 S C 0.953 175.577 174.600 0.040 0.000 0.966 225 S CA -0.282 57.928 58.200 0.017 0.000 0.914 225 S CB -1.011 62.199 63.200 0.017 0.000 0.776 225 S HN 0.877 nan 8.310 nan 0.000 0.523 226 L N 0.104 121.356 121.223 0.048 0.000 3.895 226 L HA -0.270 4.069 4.340 -0.001 0.000 0.511 226 L C 1.017 177.891 176.870 0.008 0.000 1.222 226 L CA 0.323 55.182 54.840 0.030 0.000 0.739 226 L CB -1.952 40.130 42.059 0.038 0.000 1.425 226 L HN 0.543 nan 8.230 nan 0.000 0.817 227 A N -0.241 122.601 122.820 0.035 0.000 2.508 227 A HA 0.575 4.895 4.320 -0.001 0.000 0.250 227 A C 0.274 177.948 177.584 0.151 0.000 1.208 227 A CA 0.102 52.199 52.037 0.099 0.000 0.960 227 A CB 0.804 19.863 19.000 0.098 0.000 1.099 227 A HN 0.177 nan 8.150 nan 0.000 0.542 228 V N 0.857 120.821 119.914 0.084 0.000 2.448 228 V HA 0.459 4.579 4.120 -0.001 0.000 0.295 228 V C -0.994 175.143 176.094 0.071 0.000 1.025 228 V CA -0.667 61.739 62.300 0.177 0.000 0.859 228 V CB 0.816 32.756 31.823 0.194 0.000 0.988 228 V HN 0.360 nan 8.190 nan 0.000 0.431 229 Y N 5.204 125.609 120.300 0.176 0.000 2.453 229 Y HA 0.484 5.034 4.550 -0.001 0.000 0.326 229 Y C -0.882 175.105 175.900 0.146 0.000 1.186 229 Y CA -1.865 56.327 58.100 0.154 0.000 1.200 229 Y CB 1.264 39.792 38.460 0.113 0.000 1.247 229 Y HN 0.451 nan 8.280 nan 0.000 0.482 230 P HA -0.069 nan 4.420 nan 0.000 0.245 230 P C 1.407 178.796 177.300 0.148 0.000 1.212 230 P CA 0.604 63.880 63.100 0.293 0.000 0.774 230 P CB 0.017 31.893 31.700 0.294 0.000 0.999 231 F N 2.774 122.663 119.950 -0.101 0.000 2.087 231 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 231 F C 2.136 177.800 175.800 -0.227 0.000 1.100 231 F CA 1.872 59.769 58.000 -0.171 0.000 1.226 231 F CB -0.690 38.138 39.000 -0.287 0.000 0.983 231 F HN -0.020 nan 8.300 nan 0.000 0.479 232 A N -1.384 121.264 122.820 -0.287 0.000 2.263 232 A HA -0.001 4.318 4.320 -0.001 0.000 0.205 232 A C 2.045 179.363 177.584 -0.443 0.000 1.226 232 A CA 1.312 53.048 52.037 -0.502 0.000 0.810 232 A CB -0.840 17.643 19.000 -0.861 0.000 0.784 232 A HN 0.390 nan 8.150 nan 0.000 0.486 233 S N -0.653 114.883 115.700 -0.273 0.000 2.492 233 S HA 0.118 4.587 4.470 -0.001 0.000 0.218 233 S C 1.639 176.130 174.600 -0.181 0.000 1.016 233 S CA 0.106 58.266 58.200 -0.066 0.000 0.916 233 S CB -0.207 63.060 63.200 0.112 0.000 0.791 233 S HN 0.602 nan 8.310 nan 0.000 0.513 234 L N 1.624 122.574 121.223 -0.454 0.000 2.081 234 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 234 L C -0.924 175.734 176.870 -0.353 0.000 1.080 234 L CA 1.490 55.903 54.840 -0.711 0.000 0.754 234 L CB -2.064 39.178 42.059 -1.362 0.000 0.893 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 P HA -0.196 nan 4.420 nan 0.000 0.215 235 P C 1.360 178.561 177.300 -0.165 0.000 1.157 235 P CA 1.388 64.364 63.100 -0.206 0.000 0.863 235 P CB -0.055 31.524 31.700 -0.203 0.000 0.787 236 E N 0.277 120.403 120.200 -0.123 0.000 2.347 236 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 236 E C 1.137 177.730 176.600 -0.013 0.000 1.008 236 E CA 0.877 57.228 56.400 -0.080 0.000 0.852 236 E CB -0.705 28.972 29.700 -0.038 0.000 0.783 236 E HN 0.323 nan 8.360 nan 0.000 0.505 237 E N 0.734 120.962 120.200 0.047 0.000 2.437 237 E HA 0.173 4.523 4.350 -0.001 0.000 0.189 237 E C -0.070 176.645 176.600 0.193 0.000 1.054 237 E CA -0.249 56.239 56.400 0.146 0.000 0.874 237 E CB 0.240 30.118 29.700 0.298 0.000 1.011 237 E HN 0.343 nan 8.360 nan 0.000 0.474 238 I N 2.135 122.776 120.570 0.118 0.000 2.428 238 I HA 0.127 4.297 4.170 -0.001 0.000 0.289 238 I C -2.140 173.993 176.117 0.027 0.000 1.019 238 I CA -2.436 58.932 61.300 0.114 0.000 1.351 238 I CB 0.708 38.746 38.000 0.063 0.000 1.412 238 I HN -0.269 nan 8.210 nan 0.000 0.513 239 P HA -0.041 nan 4.420 nan 0.000 0.256 239 P C 0.555 177.843 177.300 -0.021 0.000 1.173 239 P CA 0.188 63.274 63.100 -0.023 0.000 0.768 239 P CB 0.298 31.976 31.700 -0.037 0.000 0.758 240 R N 3.971 124.455 120.500 -0.027 0.000 2.226 240 R HA -0.200 4.140 4.340 -0.001 0.000 0.246 240 R C 0.803 177.090 176.300 -0.022 0.000 1.161 240 R CA 1.552 57.635 56.100 -0.029 0.000 0.997 240 R CB 0.010 30.293 30.300 -0.028 0.000 0.870 240 R HN 0.396 nan 8.270 nan 0.000 0.465 241 K N -0.199 120.188 120.400 -0.021 0.000 2.410 241 K HA 0.144 4.464 4.320 -0.001 0.000 0.200 241 K C -0.727 175.870 176.600 -0.006 0.000 1.023 241 K CA -0.165 56.113 56.287 -0.014 0.000 1.149 241 K CB 1.186 33.673 32.500 -0.021 0.000 0.859 241 K HN -0.052 nan 8.250 nan 0.000 0.514 242 V N 1.983 121.894 119.914 -0.005 0.000 2.398 242 V HA 0.140 4.260 4.120 -0.001 0.000 0.286 242 V C 0.012 176.109 176.094 0.005 0.000 1.026 242 V CA -1.047 61.256 62.300 0.006 0.000 0.868 242 V CB 1.398 33.229 31.823 0.013 0.000 0.982 242 V HN 0.101 nan 8.190 nan 0.000 0.443 243 K N 4.914 125.312 120.400 -0.004 0.000 2.451 243 K HA 0.205 4.525 4.320 -0.001 0.000 0.280 243 K C -0.086 176.503 176.600 -0.019 0.000 1.020 243 K CA 0.061 56.331 56.287 -0.029 0.000 1.008 243 K CB 0.384 32.820 32.500 -0.106 0.000 0.917 243 K HN 0.593 nan 8.250 nan 0.000 0.478 244 R N 2.725 123.243 120.500 0.030 0.000 2.445 244 R HA 0.396 4.735 4.340 -0.001 0.000 0.308 244 R C -1.025 175.367 176.300 0.154 0.000 0.961 244 R CA -0.912 55.256 56.100 0.113 0.000 0.862 244 R CB 1.831 32.218 30.300 0.145 0.000 1.144 244 R HN 0.275 nan 8.270 nan 0.000 0.447 245 V N 3.878 123.847 119.914 0.090 0.000 2.715 245 V HA 0.463 4.582 4.120 -0.001 0.000 0.310 245 V C -0.970 175.004 176.094 -0.199 0.000 1.054 245 V CA -0.949 61.331 62.300 -0.032 0.000 0.928 245 V CB 2.035 33.836 31.823 -0.037 0.000 1.007 245 V HN 0.476 nan 8.190 nan 0.000 0.437 246 L N 4.500 125.459 121.223 -0.440 0.000 2.404 246 L HA 0.626 4.966 4.340 -0.001 0.000 0.272 246 L C -0.812 175.713 176.870 -0.576 0.000 0.980 246 L CA -0.111 54.307 54.840 -0.704 0.000 0.836 246 L CB 1.322 42.558 42.059 -1.373 0.000 1.238 246 L HN 0.807 nan 8.230 nan 0.000 0.408 247 C N 5.540 124.494 119.300 -0.576 0.000 2.250 247 C HA 0.786 5.246 4.460 -0.001 0.000 0.319 247 C C -0.190 174.524 174.990 -0.460 0.000 1.124 247 C CA -0.204 58.411 59.018 -0.671 0.000 1.527 247 C CB -1.262 25.769 27.740 -1.182 0.000 2.001 247 C HN 0.941 nan 8.230 nan 0.000 0.435 248 N N 2.032 120.531 118.700 -0.334 0.000 2.732 248 N HA 0.510 5.250 4.740 -0.001 0.000 0.259 248 N C 0.413 175.867 175.510 -0.092 0.000 1.402 248 N CA -0.773 52.153 53.050 -0.207 0.000 0.829 248 N CB 1.318 39.695 38.487 -0.183 0.000 1.495 248 N HN 0.408 nan 8.380 nan 0.000 0.511 249 L N -0.116 121.049 121.223 -0.096 0.000 2.270 249 L HA 0.280 4.620 4.340 -0.001 0.000 0.210 249 L C -0.027 176.773 176.870 -0.117 0.000 1.104 249 L CA 0.963 55.729 54.840 -0.123 0.000 0.804 249 L CB -0.046 41.911 42.059 -0.171 0.000 0.937 249 L HN 0.456 nan 8.230 nan 0.000 0.450 250 E N -0.885 119.287 120.200 -0.047 0.000 2.312 250 E HA 0.271 4.621 4.350 -0.001 0.000 0.267 250 E C -0.850 175.797 176.600 0.079 0.000 0.894 250 E CA -0.530 55.847 56.400 -0.039 0.000 0.773 250 E CB 2.087 31.753 29.700 -0.056 0.000 1.241 250 E HN -0.175 nan 8.360 nan 0.000 0.432 251 T N 1.813 116.463 114.554 0.160 0.000 2.761 251 T HA 0.313 4.662 4.350 -0.001 0.000 0.296 251 T C 0.017 174.756 174.700 0.065 0.000 0.934 251 T CA -0.409 61.748 62.100 0.094 0.000 1.091 251 T CB 0.112 69.054 68.868 0.123 0.000 0.896 251 T HN 0.322 nan 8.240 nan 0.000 0.515 252 V N 1.046 120.996 119.914 0.061 0.000 3.164 252 V HA 1.037 5.157 4.120 -0.001 0.000 0.313 252 V C 0.883 177.079 176.094 0.169 0.000 1.188 252 V CA -0.133 62.221 62.300 0.090 0.000 1.058 252 V CB 0.925 32.778 31.823 0.050 0.000 1.110 252 V HN 1.020 nan 8.190 nan 0.000 0.453 253 G N 0.871 109.747 108.800 0.127 0.000 2.614 253 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.303 253 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.303 253 G C 0.523 175.485 174.900 0.103 0.000 1.270 253 G CA 1.359 46.533 45.100 0.123 0.000 0.988 253 G HN 1.404 nan 8.290 nan 0.000 0.551 254 D N -0.308 120.113 120.400 0.035 0.000 2.310 254 D HA 0.100 4.740 4.640 -0.001 0.000 0.212 254 D C 2.282 178.503 176.300 -0.130 0.000 0.965 254 D CA 1.314 55.264 54.000 -0.083 0.000 0.879 254 D CB -0.180 40.499 40.800 -0.201 0.000 0.921 254 D HN 0.332 nan 8.370 nan 0.000 0.510 255 F N 0.177 120.119 119.950 -0.015 0.000 2.502 255 F HA 0.107 4.633 4.527 -0.001 0.000 0.298 255 F C 2.321 178.115 175.800 -0.010 0.000 1.111 255 F CA 0.620 58.607 58.000 -0.021 0.000 1.445 255 F CB 0.044 39.022 39.000 -0.038 0.000 1.081 255 F HN -0.083 nan 8.300 nan 0.000 0.558 256 K N -0.049 120.449 120.400 0.163 0.000 2.313 256 K HA 0.183 4.503 4.320 -0.001 0.000 0.197 256 K C 2.115 178.750 176.600 0.058 0.000 1.061 256 K CA 0.787 57.135 56.287 0.101 0.000 0.980 256 K CB 0.038 32.593 32.500 0.091 0.000 0.888 256 K HN 0.103 nan 8.250 nan 0.000 0.502 257 A N 1.387 124.233 122.820 0.043 0.000 1.855 257 A HA 0.015 4.335 4.320 -0.001 0.000 0.213 257 A C 0.718 178.305 177.584 0.005 0.000 1.195 257 A CA 0.983 53.034 52.037 0.023 0.000 0.610 257 A CB -0.048 18.965 19.000 0.022 0.000 0.837 257 A HN 0.316 nan 8.150 nan 0.000 0.444 258 N N 0.012 118.702 118.700 -0.018 0.000 2.733 258 N HA 0.146 4.885 4.740 -0.001 0.000 0.271 258 N C -1.049 174.434 175.510 -0.046 0.000 1.720 258 N CA -0.206 52.826 53.050 -0.029 0.000 0.803 258 N CB 1.043 39.506 38.487 -0.039 0.000 1.208 258 N HN 0.408 nan 8.380 nan 0.000 0.498 259 K N 1.342 121.734 120.400 -0.014 0.000 2.524 259 K HA 0.028 4.347 4.320 -0.001 0.000 0.279 259 K C -0.103 176.487 176.600 -0.017 0.000 0.993 259 K CA 0.342 56.628 56.287 -0.002 0.000 1.030 259 K CB 0.839 33.362 32.500 0.037 0.000 0.891 259 K HN 0.231 nan 8.250 nan 0.000 0.488 260 R N 4.540 125.026 120.500 -0.024 0.000 2.407 260 R HA 0.161 4.500 4.340 -0.001 0.000 0.303 260 R C -1.825 174.477 176.300 0.003 0.000 0.981 260 R CA -2.100 53.987 56.100 -0.022 0.000 0.905 260 R CB 1.052 31.324 30.300 -0.046 0.000 1.099 260 R HN 0.519 nan 8.270 nan 0.000 0.459 261 P HA -0.245 nan 4.420 nan 0.000 0.218 261 P C 0.923 178.232 177.300 0.015 0.000 1.154 261 P CA 1.703 64.808 63.100 0.009 0.000 0.872 261 P CB 0.151 31.854 31.700 0.004 0.000 0.790 262 T N -5.198 109.365 114.554 0.015 0.000 3.148 262 T HA 0.046 4.396 4.350 -0.001 0.000 0.253 262 T C 0.404 175.123 174.700 0.032 0.000 1.134 262 T CA -0.132 61.981 62.100 0.023 0.000 1.051 262 T CB -0.696 68.185 68.868 0.021 0.000 0.959 262 T HN -0.030 nan 8.240 nan 0.000 0.525 263 D N 1.969 122.397 120.400 0.046 0.000 2.455 263 D HA 0.320 4.959 4.640 -0.001 0.000 0.241 263 D C -0.443 175.891 176.300 0.056 0.000 1.138 263 D CA -0.244 53.810 54.000 0.091 0.000 0.877 263 D CB 1.035 41.929 40.800 0.156 0.000 1.187 263 D HN 0.208 nan 8.370 nan 0.000 0.451 264 L N 3.701 124.948 121.223 0.041 0.000 2.319 264 L HA 0.451 4.791 4.340 -0.001 0.000 0.281 264 L C -1.134 175.678 176.870 -0.097 0.000 1.005 264 L CA -0.385 54.445 54.840 -0.017 0.000 0.828 264 L CB 0.934 42.987 42.059 -0.009 0.000 1.227 264 L HN 0.289 nan 8.230 nan 0.000 0.415 265 I N 6.014 126.493 120.570 -0.152 0.000 2.362 265 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 265 I C -0.775 175.132 176.117 -0.350 0.000 0.994 265 I CA -0.858 60.255 61.300 -0.312 0.000 1.158 265 I CB 1.796 39.589 38.000 -0.344 0.000 1.315 265 I HN 0.273 nan 8.210 nan 0.000 0.451 266 V N 5.480 125.169 119.914 -0.375 0.000 2.326 266 V HA 0.235 4.355 4.120 -0.001 0.000 0.281 266 V C -0.087 175.824 176.094 -0.305 0.000 1.015 266 V CA -0.762 61.374 62.300 -0.273 0.000 0.823 266 V CB 0.668 32.411 31.823 -0.133 0.000 1.009 266 V HN 0.554 nan 8.190 nan 0.000 0.436 267 H N 4.643 123.630 119.070 -0.140 0.000 3.109 267 H HA 0.555 5.111 4.556 -0.001 0.000 0.266 267 H C 0.042 175.272 175.328 -0.164 0.000 1.334 267 H CA 0.187 56.135 56.048 -0.166 0.000 1.456 267 H CB 0.765 30.446 29.762 -0.135 0.000 1.587 267 H HN 0.661 nan 8.280 nan 0.000 0.500 268 Q N 2.063 121.806 119.800 -0.094 0.000 2.534 268 Q HA 0.249 4.589 4.340 -0.001 0.000 0.290 268 Q C -1.484 174.438 176.000 -0.130 0.000 0.991 268 Q CA -0.824 54.923 55.803 -0.093 0.000 0.783 268 Q CB 1.309 30.085 28.738 0.063 0.000 1.470 268 Q HN 0.421 nan 8.270 nan 0.000 0.406 269 Y N 0.480 120.787 120.300 0.010 0.000 2.397 269 Y HA 0.084 4.634 4.550 -0.001 0.000 0.335 269 Y C 1.759 177.653 175.900 -0.010 0.000 1.213 269 Y CA 0.921 59.013 58.100 -0.013 0.000 1.391 269 Y CB 1.123 39.596 38.460 0.022 0.000 1.293 269 Y HN 0.830 nan 8.280 nan 0.000 0.557 270 S N -0.375 115.360 115.700 0.058 0.000 2.400 270 S HA -0.210 4.260 4.470 -0.001 0.000 0.232 270 S C 1.170 175.867 174.600 0.163 0.000 1.025 270 S CA 1.744 59.881 58.200 -0.105 0.000 0.993 270 S CB -0.114 62.790 63.200 -0.493 0.000 0.808 270 S HN 0.748 nan 8.310 nan 0.000 0.478 271 D N 1.170 121.690 120.400 0.200 0.000 2.194 271 D HA 0.027 4.667 4.640 -0.001 0.000 0.204 271 D C 2.012 178.463 176.300 0.252 0.000 0.964 271 D CA 1.065 55.213 54.000 0.247 0.000 0.846 271 D CB -0.266 40.636 40.800 0.170 0.000 0.962 271 D HN 0.507 nan 8.370 nan 0.000 0.490 272 E N 0.034 120.389 120.200 0.259 0.000 2.158 272 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 272 E C 1.722 178.470 176.600 0.248 0.000 0.982 272 E CA 0.320 56.864 56.400 0.239 0.000 0.823 272 E CB -0.388 29.480 29.700 0.280 0.000 0.766 272 E HN 0.179 nan 8.360 nan 0.000 0.468 273 F N 0.683 120.706 119.950 0.122 0.000 2.134 273 F HA -0.036 4.491 4.527 -0.001 0.000 0.299 273 F C 1.989 177.867 175.800 0.131 0.000 1.097 273 F CA 1.637 59.695 58.000 0.096 0.000 1.264 273 F CB -0.678 38.355 39.000 0.055 0.000 1.001 273 F HN 0.092 nan 8.300 nan 0.000 0.479 274 A N -0.257 122.683 122.820 0.200 0.000 1.933 274 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 274 A C 2.077 179.642 177.584 -0.031 0.000 1.175 274 A CA 1.743 53.828 52.037 0.079 0.000 0.628 274 A CB -0.905 18.274 19.000 0.299 0.000 0.814 274 A HN 0.471 nan 8.150 nan 0.000 0.444 275 E N -0.079 120.175 120.200 0.089 0.000 2.077 275 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 275 E C 2.148 178.751 176.600 0.005 0.000 0.989 275 E CA 1.779 58.242 56.400 0.105 0.000 0.800 275 E CB -0.227 29.562 29.700 0.149 0.000 0.746 275 E HN 0.726 nan 8.360 nan 0.000 0.452 276 Q N -0.683 119.094 119.800 -0.038 0.000 2.083 276 Q HA -0.087 4.253 4.340 -0.001 0.000 0.198 276 Q C 2.105 178.006 176.000 -0.164 0.000 0.969 276 Q CA 1.065 56.822 55.803 -0.076 0.000 0.838 276 Q CB -0.131 28.576 28.738 -0.051 0.000 0.900 276 Q HN 0.257 nan 8.270 nan 0.000 0.436 277 L N 0.149 121.197 121.223 -0.292 0.000 2.017 277 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 277 L C 2.001 178.723 176.870 -0.247 0.000 1.073 277 L CA 1.538 56.193 54.840 -0.309 0.000 0.745 277 L CB -0.502 41.309 42.059 -0.413 0.000 0.894 277 L HN 0.019 nan 8.230 nan 0.000 0.432 278 V N -0.425 119.346 119.914 -0.238 0.000 3.026 278 V HA -0.196 3.923 4.120 -0.001 0.000 0.265 278 V C 2.443 178.456 176.094 -0.135 0.000 1.121 278 V CA 1.478 63.642 62.300 -0.226 0.000 1.142 278 V CB -0.591 30.961 31.823 -0.451 0.000 0.730 278 V HN 0.525 nan 8.190 nan 0.000 0.503 279 E N 0.445 120.577 120.200 -0.113 0.000 2.057 279 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 279 E C 2.134 178.671 176.600 -0.105 0.000 0.969 279 E CA 0.789 57.152 56.400 -0.062 0.000 0.812 279 E CB -0.137 29.546 29.700 -0.028 0.000 0.777 279 E HN 0.425 nan 8.360 nan 0.000 0.455 280 E N 0.218 120.335 120.200 -0.138 0.000 2.338 280 E HA -0.086 4.264 4.350 -0.001 0.000 0.197 280 E C 1.891 178.350 176.600 -0.234 0.000 1.007 280 E CA 0.507 56.819 56.400 -0.147 0.000 0.849 280 E CB 0.084 29.706 29.700 -0.131 0.000 0.774 280 E HN 0.380 nan 8.360 nan 0.000 0.506 281 L N -0.790 120.214 121.223 -0.364 0.000 2.416 281 L HA 0.121 4.461 4.340 -0.001 0.000 0.216 281 L C 1.293 177.817 176.870 -0.577 0.000 1.098 281 L CA 0.520 54.952 54.840 -0.680 0.000 0.840 281 L CB 0.068 41.383 42.059 -1.238 0.000 0.981 281 L HN 0.211 nan 8.230 nan 0.000 0.462 282 G N -1.082 107.559 108.800 -0.266 0.000 2.160 282 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 282 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 282 G C -0.004 175.007 174.900 0.184 0.000 1.022 282 G CA -0.055 45.022 45.100 -0.039 0.000 0.741 282 G HN 0.328 nan 8.290 nan 0.000 0.508 283 W N 0.481 121.780 121.300 -0.002 0.000 3.223 283 W HA 0.358 5.018 4.660 -0.001 0.000 0.389 283 W C 1.659 178.226 176.519 0.079 0.000 1.118 283 W CA -0.110 57.246 57.345 0.019 0.000 1.902 283 W CB -0.370 29.084 29.460 -0.010 0.000 1.094 283 W HN 0.470 nan 8.180 nan 0.000 0.666 284 Q N 0.971 120.935 119.800 0.274 0.000 2.197 284 Q HA -0.224 4.115 4.340 -0.001 0.000 0.207 284 Q C 2.381 178.532 176.000 0.251 0.000 0.984 284 Q CA 3.109 59.077 55.803 0.275 0.000 0.869 284 Q CB -0.737 28.111 28.738 0.183 0.000 0.906 284 Q HN 0.458 nan 8.270 nan 0.000 0.426 285 E N 1.649 121.965 120.200 0.193 0.000 2.012 285 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 285 E C 1.679 178.352 176.600 0.121 0.000 1.007 285 E CA 1.704 58.181 56.400 0.129 0.000 0.816 285 E CB -0.979 nan 29.700 nan 0.000 0.762 285 E HN 0.449 nan 8.360 nan 0.000 0.451 286 D N -0.842 119.635 120.400 0.127 0.000 2.219 286 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 286 D C 1.707 178.115 176.300 0.181 0.000 0.970 286 D CA 0.784 54.838 54.000 0.090 0.000 0.851 286 D CB -0.355 40.445 40.800 -0.000 0.000 0.943 286 D HN 0.381 nan 8.370 nan 0.000 0.488 287 F N 2.066 122.058 119.950 0.071 0.000 2.031 287 F HA -0.155 4.372 4.527 -0.000 0.000 0.295 287 F C 2.393 178.204 175.800 0.018 0.000 1.133 287 F CA 1.306 59.350 58.000 0.074 0.000 1.188 287 F CB -0.544 38.532 39.000 0.127 0.000 0.974 287 F HN -0.202 nan 8.300 nan 0.000 0.473 288 E N 0.632 120.848 120.200 0.027 0.000 2.114 288 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 288 E C 2.147 178.665 176.600 -0.136 0.000 1.008 288 E CA 2.080 58.409 56.400 -0.119 0.000 0.810 288 E CB -0.252 29.439 29.700 -0.015 0.000 0.739 288 E HN 0.419 nan 8.360 nan 0.000 0.456 289 K N -0.178 120.186 120.400 -0.059 0.000 2.001 289 K HA -0.165 4.154 4.320 -0.001 0.000 0.214 289 K C 2.331 178.862 176.600 -0.114 0.000 1.050 289 K CA 1.877 58.125 56.287 -0.064 0.000 0.934 289 K CB -0.437 32.049 32.500 -0.023 0.000 0.718 289 K HN 0.202 nan 8.250 nan 0.000 0.443 290 I N 1.394 121.898 120.570 -0.109 0.000 2.151 290 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 290 I C 2.303 178.194 176.117 -0.376 0.000 1.080 290 I CA 1.410 62.613 61.300 -0.162 0.000 1.339 290 I CB -0.393 37.578 38.000 -0.048 0.000 1.039 290 I HN 0.165 nan 8.210 nan 0.000 0.409 291 L N 0.272 121.201 121.223 -0.490 0.000 2.191 291 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 291 L C 2.191 178.834 176.870 -0.379 0.000 1.103 291 L CA 1.715 56.197 54.840 -0.597 0.000 0.769 291 L CB -0.847 40.843 42.059 -0.615 0.000 0.908 291 L HN 0.463 nan 8.230 nan 0.000 0.438 292 T N -3.266 111.134 114.554 -0.257 0.000 3.244 292 T HA 0.563 4.913 4.350 -0.001 0.000 0.254 292 T C 0.204 174.826 174.700 -0.130 0.000 1.024 292 T CA 0.082 62.084 62.100 -0.165 0.000 0.920 292 T CB 0.086 68.884 68.868 -0.116 0.000 1.042 292 T HN 0.213 nan 8.240 nan 0.000 0.572 293 A N 0.000 122.726 122.820 -0.157 0.000 2.254 293 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 293 A CA 0.000 51.977 52.037 -0.099 0.000 0.836 293 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486