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 2znw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEITXXX XXXXXXXXXX XXDIQLQESG PSLVKPSQTL SLTcSVTGDS DATA SEQUENCE ITSDYWSWIR KFPGNRLEYM GYVSYSGSTY YNPSLKSRIS ITRDTSKNQY DATA SEQUENCE YLDLNSVTTE DTATYYcANW DGDYWGQGTL VTVSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 I N 1.022 121.586 120.570 -0.010 0.000 2.668 2 I HA 0.057 4.229 4.170 0.004 0.000 0.285 2 I C 0.200 176.312 176.117 -0.007 0.000 1.168 2 I CA 0.203 61.499 61.300 -0.007 0.000 1.424 2 I CB 0.402 38.391 38.000 -0.017 0.000 1.377 2 I HN 0.000 nan 8.210 nan 0.000 0.560 3 V N 8.139 128.058 119.914 0.008 0.000 2.435 3 V HA 0.363 4.486 4.120 0.004 0.000 0.290 3 V C 0.076 176.182 176.094 0.020 0.000 1.030 3 V CA -0.625 61.687 62.300 0.020 0.000 0.881 3 V CB 1.567 33.408 31.823 0.030 0.000 0.983 3 V HN 0.428 nan 8.190 nan 0.000 0.445 4 L N 4.438 125.675 121.223 0.022 0.000 2.294 4 L HA 0.455 4.798 4.340 0.004 0.000 0.283 4 L C 0.082 176.980 176.870 0.046 0.000 1.015 4 L CA -0.234 54.615 54.840 0.015 0.000 0.831 4 L CB 1.552 43.590 42.059 -0.036 0.000 1.217 4 L HN 0.558 nan 8.230 nan 0.000 0.420 5 T N 2.804 117.391 114.554 0.054 0.000 2.728 5 T HA 0.259 4.611 4.350 0.004 0.000 0.296 5 T C -0.037 174.710 174.700 0.078 0.000 0.940 5 T CA -0.268 61.871 62.100 0.065 0.000 1.013 5 T CB 0.978 69.881 68.868 0.059 0.000 0.912 5 T HN 0.478 nan 8.240 nan 0.000 0.484 6 Q N 2.105 121.956 119.800 0.085 0.000 2.230 6 Q HA 0.626 4.968 4.340 0.004 0.000 0.253 6 Q C -0.357 175.698 176.000 0.092 0.000 0.919 6 Q CA -0.622 55.245 55.803 0.107 0.000 0.908 6 Q CB 1.370 30.175 28.738 0.112 0.000 1.245 6 Q HN 0.834 nan 8.270 nan 0.000 0.437 7 S N 1.584 117.345 115.700 0.101 0.000 2.537 7 S HA 0.615 5.087 4.470 0.004 0.000 0.271 7 S C -2.921 171.718 174.600 0.064 0.000 1.148 7 S CA -1.288 56.954 58.200 0.070 0.000 0.868 7 S CB 1.815 65.051 63.200 0.059 0.000 1.115 7 S HN 0.358 nan 8.310 nan 0.000 0.461 8 P HA 0.377 nan 4.420 nan 0.000 0.274 8 P C 0.861 178.182 177.300 0.034 0.000 1.256 8 P CA -0.330 62.788 63.100 0.031 0.000 0.795 8 P CB 0.648 32.358 31.700 0.018 0.000 1.038 9 A N 1.327 124.165 122.820 0.030 0.000 1.930 9 A HA 0.038 4.361 4.320 0.004 0.000 0.217 9 A C 1.083 178.680 177.584 0.023 0.000 1.175 9 A CA 1.926 53.980 52.037 0.028 0.000 0.627 9 A CB -1.140 17.877 19.000 0.029 0.000 0.815 9 A HN 0.747 nan 8.150 nan 0.000 0.443 10 T N -3.695 110.872 114.554 0.023 0.000 2.900 10 T HA 0.643 4.996 4.350 0.004 0.000 0.303 10 T C -1.031 173.682 174.700 0.021 0.000 1.142 10 T CA -0.592 61.524 62.100 0.026 0.000 1.007 10 T CB 1.588 70.472 68.868 0.026 0.000 1.156 10 T HN 0.474 nan 8.240 nan 0.000 0.490 11 L N 1.271 122.509 121.223 0.025 0.000 2.526 11 L HA 0.644 4.986 4.340 0.004 0.000 0.263 11 L C -1.160 175.723 176.870 0.021 0.000 0.943 11 L CA -0.446 54.402 54.840 0.014 0.000 0.859 11 L CB 2.243 44.301 42.059 -0.002 0.000 1.313 11 L HN 0.954 nan 8.230 nan 0.000 0.406 12 S N 2.955 118.662 115.700 0.013 0.000 2.509 12 S HA 0.847 5.319 4.470 0.004 0.000 0.297 12 S C -0.956 173.646 174.600 0.005 0.000 1.118 12 S CA -0.620 57.588 58.200 0.013 0.000 1.074 12 S CB 2.319 65.523 63.200 0.008 0.000 1.038 12 S HN 0.421 nan 8.310 nan 0.000 0.498 13 V N 1.736 121.654 119.914 0.008 0.000 3.077 13 V HA 0.425 4.548 4.120 0.004 0.000 0.299 13 V C -0.826 175.268 176.094 -0.000 0.000 1.276 13 V CA -0.515 61.784 62.300 -0.002 0.000 0.993 13 V CB 2.679 34.496 31.823 -0.010 0.000 1.076 13 V HN 0.948 nan 8.190 nan 0.000 0.434 14 T N 7.262 121.811 114.554 -0.009 0.000 2.817 14 T HA 0.412 4.765 4.350 0.004 0.000 0.293 14 T C -2.683 172.010 174.700 -0.012 0.000 0.964 14 T CA -0.884 61.211 62.100 -0.009 0.000 1.085 14 T CB 1.404 70.264 68.868 -0.013 0.000 0.921 14 T HN 0.472 nan 8.240 nan 0.000 0.502 15 P HA 0.132 nan 4.420 nan 0.000 0.261 15 P C 1.050 178.336 177.300 -0.023 0.000 1.173 15 P CA 1.091 64.184 63.100 -0.012 0.000 0.760 15 P CB 0.237 31.935 31.700 -0.003 0.000 0.783 16 G N 2.126 110.904 108.800 -0.037 0.000 2.284 16 G HA2 -0.212 3.751 3.960 0.004 0.000 0.216 16 G HA3 -0.212 3.751 3.960 0.004 0.000 0.216 16 G C 0.497 175.368 174.900 -0.048 0.000 1.009 16 G CA -0.446 44.629 45.100 -0.041 0.000 0.625 16 G HN 0.523 nan 8.290 nan 0.000 0.501 17 N N 1.196 119.868 118.700 -0.045 0.000 2.344 17 N HA 0.472 5.214 4.740 0.004 0.000 0.236 17 N C 0.183 175.651 175.510 -0.070 0.000 1.279 17 N CA 0.763 53.783 53.050 -0.051 0.000 0.882 17 N CB 0.818 39.279 38.487 -0.044 0.000 1.110 17 N HN 0.343 nan 8.380 nan 0.000 0.436 18 S N -0.395 115.262 115.700 -0.072 0.000 2.549 18 S HA 0.672 5.145 4.470 0.004 0.000 0.297 18 S C -0.294 174.252 174.600 -0.091 0.000 1.115 18 S CA -0.827 57.319 58.200 -0.091 0.000 1.059 18 S CB 1.222 64.371 63.200 -0.084 0.000 1.046 18 S HN 0.370 nan 8.310 nan 0.000 0.506 19 V N -0.138 119.706 119.914 -0.116 0.000 3.040 19 V HA 0.896 5.019 4.120 0.004 0.000 0.312 19 V C -0.501 175.510 176.094 -0.139 0.000 1.115 19 V CA -0.631 61.598 62.300 -0.119 0.000 0.998 19 V CB 2.015 33.760 31.823 -0.131 0.000 1.042 19 V HN 0.660 nan 8.190 nan 0.000 0.433 20 S N 2.940 118.566 115.700 -0.124 0.000 2.647 20 S HA 0.756 5.229 4.470 0.004 0.000 0.300 20 S C -0.660 173.865 174.600 -0.125 0.000 1.129 20 S CA -0.606 57.515 58.200 -0.131 0.000 1.029 20 S CB 1.013 64.162 63.200 -0.085 0.000 1.007 20 S HN 0.738 nan 8.310 nan 0.000 0.484 21 L N 2.241 123.352 121.223 -0.188 0.000 2.334 21 L HA 0.733 5.076 4.340 0.004 0.000 0.275 21 L C 0.282 177.166 176.870 0.023 0.000 1.036 21 L CA -0.716 54.057 54.840 -0.110 0.000 0.807 21 L CB 1.656 43.599 42.059 -0.192 0.000 1.231 21 L HN 0.553 nan 8.230 nan 0.000 0.438 22 S N 1.205 117.000 115.700 0.158 0.000 2.473 22 S HA 0.509 4.981 4.470 0.004 0.000 0.307 22 S C -0.996 173.804 174.600 0.332 0.000 1.094 22 S CA -0.528 57.811 58.200 0.231 0.000 1.070 22 S CB 1.464 64.738 63.200 0.124 0.000 1.019 22 S HN 0.741 nan 8.310 nan 0.000 0.480 23 c N 5.936 124.772 118.600 0.394 0.000 2.369 23 c HA 0.853 5.425 4.570 0.004 0.000 0.322 23 c C -0.370 173.868 174.090 0.248 0.000 1.258 23 c CA -0.645 55.834 56.329 0.250 0.000 1.487 23 c CB 0.106 42.644 42.510 0.046 0.000 2.165 23 c HN 1.092 nan 8.230 nan 0.000 0.483 24 R N 4.635 125.231 120.500 0.161 0.000 2.637 24 R HA 0.865 5.208 4.340 0.004 0.000 0.291 24 R C -0.933 175.437 176.300 0.117 0.000 0.963 24 R CA -0.234 55.956 56.100 0.150 0.000 0.901 24 R CB 1.435 31.791 30.300 0.094 0.000 1.160 24 R HN 0.796 nan 8.270 nan 0.000 0.457 25 A N 1.763 124.664 122.820 0.135 0.000 2.337 25 A HA 0.366 4.689 4.320 0.004 0.000 0.329 25 A C 0.771 178.394 177.584 0.065 0.000 1.146 25 A CA -0.438 51.652 52.037 0.088 0.000 0.800 25 A CB 1.496 20.563 19.000 0.112 0.000 1.220 25 A HN 1.023 nan 8.150 nan 0.000 0.472 26 S N 1.121 116.847 115.700 0.043 0.000 2.447 26 S HA -0.054 4.418 4.470 0.004 0.000 0.233 26 S C 0.579 175.201 174.600 0.036 0.000 1.006 26 S CA 1.233 59.455 58.200 0.036 0.000 0.957 26 S CB -0.460 62.757 63.200 0.029 0.000 0.773 26 S HN 0.852 nan 8.310 nan 0.000 0.507 27 Q N -0.179 119.645 119.800 0.041 0.000 2.501 27 Q HA 0.580 4.923 4.340 0.004 0.000 0.288 27 Q C -1.050 174.985 176.000 0.058 0.000 1.051 27 Q CA -0.909 54.919 55.803 0.043 0.000 0.788 27 Q CB 1.265 30.024 28.738 0.035 0.000 1.469 27 Q HN 0.012 nan 8.270 nan 0.000 0.416 28 S N 0.815 116.548 115.700 0.055 0.000 2.575 28 S HA 0.109 4.582 4.470 0.004 0.000 0.295 28 S C 0.582 175.230 174.600 0.080 0.000 1.267 28 S CA -0.084 58.158 58.200 0.070 0.000 1.074 28 S CB -0.273 62.956 63.200 0.049 0.000 0.829 28 S HN 0.611 nan 8.310 nan 0.000 0.497 29 I N 2.396 123.040 120.570 0.122 0.000 4.102 29 I HA 0.512 4.684 4.170 0.004 0.000 0.325 29 I C 0.953 177.136 176.117 0.110 0.000 1.471 29 I CA -0.172 61.180 61.300 0.086 0.000 1.133 29 I CB -0.348 37.659 38.000 0.010 0.000 1.184 29 I HN 0.846 nan 8.210 nan 0.000 0.451 30 G N 4.044 112.934 108.800 0.150 0.000 2.543 30 G HA2 -0.410 3.553 3.960 0.004 0.000 0.286 30 G HA3 -0.410 3.553 3.960 0.004 0.000 0.286 30 G C 0.417 175.448 174.900 0.218 0.000 1.153 30 G CA 0.743 45.924 45.100 0.135 0.000 0.968 30 G HN 0.735 nan 8.290 nan 0.000 0.544 31 N N 1.397 120.193 118.700 0.161 0.000 2.234 31 N HA 0.114 4.856 4.740 0.004 0.000 0.227 31 N C 0.197 175.767 175.510 0.100 0.000 1.151 31 N CA 0.199 53.371 53.050 0.203 0.000 0.865 31 N CB -0.159 38.423 38.487 0.159 0.000 1.066 31 N HN 0.450 nan 8.380 nan 0.000 0.515 32 N N 1.313 119.999 118.700 -0.024 0.000 3.303 32 N HA 0.078 4.821 4.740 0.004 0.000 0.304 32 N C -1.017 174.073 175.510 -0.699 0.000 1.302 32 N CA 0.016 52.961 53.050 -0.175 0.000 1.213 32 N CB 0.484 38.943 38.487 -0.046 0.000 1.481 32 N HN 0.290 nan 8.380 nan 0.000 0.546 33 L N 1.870 122.523 121.223 -0.950 0.000 2.438 33 L HA 0.401 4.743 4.340 0.004 0.000 0.270 33 L C -1.164 175.048 176.870 -1.098 0.000 0.972 33 L CA -0.379 53.768 54.840 -1.154 0.000 0.831 33 L CB 1.669 42.870 42.059 -1.431 0.000 1.273 33 L HN 0.303 nan 8.230 nan 0.000 0.405 34 H N 2.631 121.330 119.070 -0.618 0.000 2.797 34 H HA 0.410 4.969 4.556 0.005 0.000 0.372 34 H C -1.592 173.390 175.328 -0.577 0.000 1.168 34 H CA -0.481 55.252 56.048 -0.526 0.000 1.163 34 H CB 1.611 31.028 29.762 -0.576 0.000 1.778 34 H HN 0.557 nan 8.280 nan 0.000 0.551 35 W N 1.186 122.335 121.300 -0.253 0.000 2.656 35 W HA 0.432 5.094 4.660 0.003 0.000 0.327 35 W C -0.962 175.348 176.519 -0.348 0.000 1.041 35 W CA -0.553 56.696 57.345 -0.161 0.000 1.229 35 W CB 1.043 30.462 29.460 -0.068 0.000 1.397 35 W HN 0.402 nan 8.180 nan 0.000 0.479 36 Y N 1.169 121.640 120.300 0.284 0.000 2.509 36 Y HA 0.416 4.969 4.550 0.004 0.000 0.341 36 Y C 0.144 176.060 175.900 0.026 0.000 1.038 36 Y CA -1.275 56.878 58.100 0.089 0.000 1.089 36 Y CB 1.915 40.388 38.460 0.023 0.000 1.241 36 Y HN 0.274 nan 8.280 nan 0.000 0.468 37 Q N 2.444 122.213 119.800 -0.051 0.000 2.312 37 Q HA 0.389 4.732 4.340 0.004 0.000 0.263 37 Q C -1.552 174.267 176.000 -0.302 0.000 0.995 37 Q CA -0.868 54.703 55.803 -0.388 0.000 0.853 37 Q CB 1.976 30.409 28.738 -0.509 0.000 1.300 37 Q HN 0.811 nan 8.270 nan 0.000 0.448 38 Q N 3.184 122.797 119.800 -0.310 0.000 2.274 38 Q HA 0.354 4.697 4.340 0.004 0.000 0.268 38 Q C -1.717 174.134 176.000 -0.249 0.000 1.015 38 Q CA -0.567 55.086 55.803 -0.251 0.000 0.775 38 Q CB 1.576 30.208 28.738 -0.177 0.000 1.256 38 Q HN 0.450 nan 8.270 nan 0.000 0.442 39 K N 1.969 122.219 120.400 -0.251 0.000 2.240 39 K HA 0.245 4.568 4.320 0.004 0.000 0.271 39 K C -0.419 176.130 176.600 -0.086 0.000 1.018 39 K CA -0.403 55.750 56.287 -0.223 0.000 0.874 39 K CB 1.715 34.013 32.500 -0.338 0.000 1.098 39 K HN 0.639 nan 8.250 nan 0.000 0.458 40 S N 4.592 120.278 115.700 -0.023 0.000 4.454 40 S HA -0.214 4.258 4.470 0.004 0.000 0.400 40 S C -0.172 174.453 174.600 0.041 0.000 0.563 40 S CA 0.267 58.460 58.200 -0.012 0.000 1.318 40 S CB -1.011 62.241 63.200 0.087 0.000 1.958 40 S HN 0.703 nan 8.310 nan 0.000 0.349 41 H N 1.509 120.608 119.070 0.049 0.000 2.425 41 H HA -0.153 4.405 4.556 0.004 0.000 0.304 41 H C 0.195 175.561 175.328 0.063 0.000 0.891 41 H CA 1.586 57.678 56.048 0.074 0.000 0.999 41 H CB -0.977 28.834 29.762 0.081 0.000 1.601 41 H HN 0.755 nan 8.280 nan 0.000 0.319 42 E N 0.298 120.557 120.200 0.097 0.000 2.429 42 E HA 0.328 4.681 4.350 0.004 0.000 0.276 42 E C -0.336 176.238 176.600 -0.042 0.000 0.953 42 E CA -0.854 55.584 56.400 0.064 0.000 0.787 42 E CB 1.510 31.199 29.700 -0.018 0.000 1.307 42 E HN 0.428 nan 8.360 nan 0.000 0.458 43 S N 1.306 116.981 115.700 -0.042 0.000 2.558 43 S HA 0.104 4.577 4.470 0.004 0.000 0.293 43 S C -2.362 171.832 174.600 -0.675 0.000 1.292 43 S CA -1.019 56.961 58.200 -0.367 0.000 1.063 43 S CB -0.326 62.822 63.200 -0.087 0.000 0.831 43 S HN 0.192 nan 8.310 nan 0.000 0.499 44 P HA 0.270 nan 4.420 nan 0.000 0.272 44 P C -0.365 176.472 177.300 -0.773 0.000 1.223 44 P CA -0.466 62.066 63.100 -0.947 0.000 0.784 44 P CB 0.471 31.431 31.700 -1.235 0.000 0.923 45 R N 2.482 122.779 120.500 -0.339 0.000 2.437 45 R HA 0.429 4.771 4.340 0.004 0.000 0.310 45 R C -0.976 175.292 176.300 -0.054 0.000 0.955 45 R CA -1.037 54.946 56.100 -0.194 0.000 0.851 45 R CB 0.551 30.732 30.300 -0.198 0.000 1.161 45 R HN 0.352 nan 8.270 nan 0.000 0.446 46 L N 5.968 127.166 121.223 -0.042 0.000 2.360 46 L HA 0.173 4.515 4.340 0.004 0.000 0.276 46 L C -0.127 176.595 176.870 -0.247 0.000 1.121 46 L CA 0.525 55.200 54.840 -0.276 0.000 0.845 46 L CB 0.838 42.753 42.059 -0.239 0.000 1.143 46 L HN 0.845 nan 8.230 nan 0.000 0.452 47 L N 5.214 126.277 121.223 -0.268 0.000 2.433 47 L HA 0.327 4.670 4.340 0.004 0.000 0.200 47 L C 0.034 176.816 176.870 -0.147 0.000 1.059 47 L CA -0.012 54.675 54.840 -0.256 0.000 0.835 47 L CB 0.046 41.869 42.059 -0.392 0.000 1.076 47 L HN 0.426 nan 8.230 nan 0.000 0.481 48 I N 1.276 121.803 120.570 -0.072 0.000 2.582 48 I HA 0.266 4.438 4.170 0.004 0.000 0.292 48 I C -0.615 175.507 176.117 0.007 0.000 1.066 48 I CA -0.426 60.886 61.300 0.019 0.000 1.053 48 I CB 1.976 40.047 38.000 0.117 0.000 1.241 48 I HN 0.187 nan 8.210 nan 0.000 0.421 49 K N 4.605 125.006 120.400 0.001 0.000 2.203 49 K HA 0.501 4.824 4.320 0.004 0.000 0.251 49 K C -1.124 175.550 176.600 0.124 0.000 0.944 49 K CA -0.529 55.748 56.287 -0.017 0.000 0.829 49 K CB 1.432 33.825 32.500 -0.178 0.000 1.125 49 K HN 0.365 nan 8.250 nan 0.000 0.430 50 Y N 1.179 121.589 120.300 0.183 0.000 3.234 50 Y HA -0.334 4.219 4.550 0.004 0.000 0.207 50 Y C 0.983 176.896 175.900 0.022 0.000 1.316 50 Y CA 1.071 59.183 58.100 0.019 0.000 1.309 50 Y CB -2.392 36.099 38.460 0.051 0.000 1.408 50 Y HN 1.084 nan 8.280 nan 0.000 0.544 51 A N -1.542 121.342 122.820 0.107 0.000 2.070 51 A HA -0.380 3.943 4.320 0.004 0.000 0.231 51 A C 1.702 179.437 177.584 0.252 0.000 0.501 51 A CA 2.886 55.065 52.037 0.236 0.000 1.119 51 A CB -2.058 17.157 19.000 0.358 0.000 1.430 51 A HN 1.758 nan 8.150 nan 0.000 0.706 52 S N -1.201 114.613 115.700 0.191 0.000 2.817 52 S HA 0.399 4.872 4.470 0.004 0.000 0.262 52 S C 0.110 174.774 174.600 0.107 0.000 1.051 52 S CA 0.549 58.831 58.200 0.138 0.000 1.185 52 S CB 0.097 63.365 63.200 0.113 0.000 1.152 52 S HN 0.757 nan 8.310 nan 0.000 0.653 53 Q N 2.143 122.017 119.800 0.124 0.000 2.286 53 Q HA 0.509 4.852 4.340 0.004 0.000 0.257 53 Q C -0.439 175.601 176.000 0.067 0.000 0.941 53 Q CA -0.237 55.624 55.803 0.097 0.000 0.912 53 Q CB 1.189 30.005 28.738 0.129 0.000 1.192 53 Q HN 0.255 nan 8.270 nan 0.000 0.410 54 S N 2.129 117.858 115.700 0.049 0.000 2.573 54 S HA 0.172 4.644 4.470 0.004 0.000 0.277 54 S C 0.101 174.710 174.600 0.016 0.000 1.346 54 S CA -0.131 58.089 58.200 0.033 0.000 1.034 54 S CB 0.363 63.581 63.200 0.031 0.000 0.879 54 S HN 0.361 nan 8.310 nan 0.000 0.528 55 I N 2.155 122.724 120.570 -0.001 0.000 2.433 55 I HA 0.232 4.405 4.170 0.004 0.000 0.292 55 I C 0.598 176.708 176.117 -0.013 0.000 1.001 55 I CA -0.493 60.793 61.300 -0.024 0.000 1.119 55 I CB 1.587 39.549 38.000 -0.063 0.000 1.289 55 I HN 0.655 nan 8.210 nan 0.000 0.438 56 S N 4.238 119.930 115.700 -0.013 0.000 2.525 56 S HA 0.347 4.820 4.470 0.004 0.000 0.285 56 S C 1.129 175.726 174.600 -0.006 0.000 1.283 56 S CA 0.702 58.900 58.200 -0.003 0.000 1.072 56 S CB 0.472 63.673 63.200 0.001 0.000 0.867 56 S HN 1.243 nan 8.310 nan 0.000 0.492 57 G N 3.351 112.156 108.800 0.008 0.000 2.176 57 G HA2 -0.188 3.774 3.960 0.004 0.000 0.253 57 G HA3 -0.188 3.774 3.960 0.004 0.000 0.253 57 G C 0.046 174.958 174.900 0.019 0.000 0.979 57 G CA 0.137 45.244 45.100 0.012 0.000 0.641 57 G HN 0.717 nan 8.290 nan 0.000 0.530 58 I N 2.407 122.991 120.570 0.024 0.000 2.353 58 I HA 0.335 4.507 4.170 0.004 0.000 0.293 58 I C -1.539 174.652 176.117 0.124 0.000 0.992 58 I CA -2.776 58.557 61.300 0.056 0.000 1.268 58 I CB 0.691 38.695 38.000 0.006 0.000 1.387 58 I HN -0.078 nan 8.210 nan 0.000 0.478 59 P HA 0.134 nan 4.420 nan 0.000 0.268 59 P C 0.858 178.232 177.300 0.123 0.000 1.204 59 P CA 0.001 63.189 63.100 0.148 0.000 0.768 59 P CB 0.569 32.352 31.700 0.139 0.000 0.842 60 S N 3.146 118.872 115.700 0.042 0.000 2.422 60 S HA -0.290 4.183 4.470 0.004 0.000 0.241 60 S C 1.692 176.276 174.600 -0.026 0.000 1.076 60 S CA 2.092 60.299 58.200 0.011 0.000 1.066 60 S CB -0.593 62.598 63.200 -0.015 0.000 0.890 60 S HN 0.680 nan 8.310 nan 0.000 0.465 61 R N 0.258 120.685 120.500 -0.122 0.000 2.189 61 R HA 0.021 4.363 4.340 0.004 0.000 0.223 61 R C -0.166 175.957 176.300 -0.294 0.000 1.092 61 R CA 0.669 56.622 56.100 -0.245 0.000 0.989 61 R CB -0.563 29.521 30.300 -0.359 0.000 0.876 61 R HN 0.268 nan 8.270 nan 0.000 0.457 62 F N 2.431 122.343 119.950 -0.064 0.000 2.445 62 F HA 0.225 4.754 4.527 0.004 0.000 0.359 62 F C 0.633 176.379 175.800 -0.090 0.000 1.101 62 F CA -0.077 57.868 58.000 -0.092 0.000 1.177 62 F CB 1.237 40.195 39.000 -0.070 0.000 1.110 62 F HN 0.129 nan 8.300 nan 0.000 0.522 63 S N 1.759 117.495 115.700 0.060 0.000 2.607 63 S HA 0.958 5.431 4.470 0.004 0.000 0.273 63 S C -0.681 173.888 174.600 -0.052 0.000 1.148 63 S CA -0.657 57.548 58.200 0.009 0.000 0.833 63 S CB 1.894 65.089 63.200 -0.008 0.000 1.130 63 S HN 0.908 nan 8.310 nan 0.000 0.470 64 G N 0.072 108.865 108.800 -0.013 0.000 2.619 64 G HA2 0.776 4.738 3.960 0.004 0.000 0.296 64 G HA3 0.776 4.738 3.960 0.004 0.000 0.296 64 G C -0.839 174.106 174.900 0.074 0.000 1.334 64 G CA -0.299 44.803 45.100 0.004 0.000 0.934 64 G HN 1.721 nan 8.290 nan 0.000 0.476 65 S N -1.166 114.602 115.700 0.112 0.000 2.656 65 S HA 0.965 5.438 4.470 0.004 0.000 0.273 65 S C -0.014 174.664 174.600 0.131 0.000 1.168 65 S CA 0.223 58.486 58.200 0.106 0.000 0.817 65 S CB 1.593 64.816 63.200 0.037 0.000 1.146 65 S HN 2.740 nan 8.310 nan 0.000 0.475 66 G N -0.034 108.783 108.800 0.029 0.000 2.408 66 G HA2 0.468 4.431 3.960 0.004 0.000 0.682 66 G HA3 0.468 4.431 3.960 0.004 0.000 0.682 66 G C -0.488 174.267 174.900 -0.242 0.000 1.303 66 G CA 0.276 45.268 45.100 -0.180 0.000 0.966 66 G HN 2.448 nan 8.290 nan 0.000 0.560 67 S N -2.075 113.265 115.700 -0.600 0.000 2.669 67 S HA 0.910 5.382 4.470 0.004 0.000 0.266 67 S C 1.386 175.711 174.600 -0.459 0.000 1.149 67 S CA 0.700 58.694 58.200 -0.342 0.000 0.842 67 S CB 1.022 64.185 63.200 -0.062 0.000 1.160 67 S HN 3.019 nan 8.310 nan 0.000 0.487 68 G N 1.355 110.112 108.800 -0.072 0.000 3.581 68 G HA2 -0.372 3.591 3.960 0.004 0.000 0.336 68 G HA3 -0.372 3.591 3.960 0.004 0.000 0.336 68 G C 0.838 175.766 174.900 0.047 0.000 1.259 68 G CA 2.123 47.212 45.100 -0.018 0.000 1.001 68 G HN 2.298 nan 8.290 nan 0.000 0.662 69 T N -3.061 111.431 114.554 -0.104 0.000 3.130 69 T HA 0.443 4.796 4.350 0.004 0.000 0.288 69 T C -0.307 174.357 174.700 -0.060 0.000 0.936 69 T CA 0.785 62.909 62.100 0.039 0.000 0.897 69 T CB 0.970 69.861 68.868 0.039 0.000 1.178 69 T HN 0.451 nan 8.240 nan 0.000 0.543 70 D N 0.958 121.104 120.400 -0.423 0.000 2.492 70 D HA 0.583 5.226 4.640 0.004 0.000 0.248 70 D C -1.422 174.510 176.300 -0.614 0.000 1.101 70 D CA -0.242 53.571 54.000 -0.312 0.000 0.840 70 D CB 1.645 42.340 40.800 -0.176 0.000 1.209 70 D HN 0.219 nan 8.370 nan 0.000 0.524 71 F N 0.255 120.268 119.950 0.105 0.000 2.565 71 F HA 0.414 4.943 4.527 0.004 0.000 0.313 71 F C 0.309 176.277 175.800 0.280 0.000 1.091 71 F CA -0.573 57.540 58.000 0.189 0.000 0.915 71 F CB 2.509 41.621 39.000 0.188 0.000 1.208 71 F HN -0.103 nan 8.300 nan 0.000 0.453 72 T N 3.694 118.483 114.554 0.392 0.000 2.881 72 T HA 0.441 4.793 4.350 0.004 0.000 0.291 72 T C -1.405 173.245 174.700 -0.083 0.000 0.990 72 T CA -0.443 61.749 62.100 0.154 0.000 0.976 72 T CB 1.496 70.387 68.868 0.038 0.000 0.970 72 T HN 0.408 nan 8.240 nan 0.000 0.438 73 L N 3.200 124.094 121.223 -0.549 0.000 2.275 73 L HA 0.694 5.036 4.340 0.004 0.000 0.288 73 L C -0.236 176.359 176.870 -0.458 0.000 1.046 73 L CA 0.291 54.605 54.840 -0.875 0.000 0.805 73 L CB 1.136 42.118 42.059 -1.796 0.000 1.193 73 L HN 0.553 nan 8.230 nan 0.000 0.426 74 S N 5.703 121.229 115.700 -0.290 0.000 2.472 74 S HA 0.639 5.112 4.470 0.004 0.000 0.303 74 S C -0.368 174.124 174.600 -0.179 0.000 1.099 74 S CA -0.416 57.664 58.200 -0.200 0.000 1.077 74 S CB 1.038 64.157 63.200 -0.135 0.000 1.031 74 S HN 0.507 nan 8.310 nan 0.000 0.487 75 I N 3.865 124.309 120.570 -0.210 0.000 2.388 75 I HA 0.245 4.418 4.170 0.004 0.000 0.281 75 I C 0.357 176.334 176.117 -0.233 0.000 1.046 75 I CA -0.421 60.712 61.300 -0.279 0.000 1.187 75 I CB 0.616 38.436 38.000 -0.299 0.000 1.351 75 I HN 0.582 nan 8.210 nan 0.000 0.472 76 N N 5.494 124.062 118.700 -0.220 0.000 2.406 76 N HA -0.038 4.705 4.740 0.004 0.000 0.265 76 N C -0.133 175.274 175.510 -0.172 0.000 1.203 76 N CA 0.511 53.463 53.050 -0.163 0.000 0.945 76 N CB 0.681 39.089 38.487 -0.130 0.000 1.165 76 N HN 0.649 nan 8.380 nan 0.000 0.485 77 S N 2.315 117.933 115.700 -0.137 0.000 3.516 77 S HA -0.145 4.327 4.470 0.004 0.000 0.562 77 S C -0.305 174.209 174.600 -0.143 0.000 0.655 77 S CA -0.195 57.934 58.200 -0.118 0.000 1.400 77 S CB -1.005 62.137 63.200 -0.097 0.000 0.946 77 S HN 0.454 nan 8.310 nan 0.000 0.871 78 V N 5.643 125.484 119.914 -0.122 0.000 2.715 78 V HA 0.291 4.414 4.120 0.004 0.000 0.299 78 V C 0.867 176.919 176.094 -0.069 0.000 1.054 78 V CA 0.099 62.332 62.300 -0.112 0.000 1.077 78 V CB 1.173 32.954 31.823 -0.070 0.000 0.972 78 V HN 0.710 nan 8.190 nan 0.000 0.484 79 E N 2.035 122.203 120.200 -0.053 0.000 2.243 79 E HA 0.319 4.672 4.350 0.004 0.000 0.260 79 E C 1.033 177.668 176.600 0.057 0.000 0.985 79 E CA -0.008 56.391 56.400 -0.003 0.000 0.858 79 E CB 1.379 31.076 29.700 -0.006 0.000 1.210 79 E HN 0.791 nan 8.360 nan 0.000 0.411 80 T N -2.263 112.338 114.554 0.078 0.000 2.904 80 T HA -0.166 4.187 4.350 0.004 0.000 0.267 80 T C 1.395 176.236 174.700 0.236 0.000 1.059 80 T CA 1.352 63.534 62.100 0.136 0.000 1.137 80 T CB -0.217 68.711 68.868 0.100 0.000 0.879 80 T HN 0.618 nan 8.240 nan 0.000 0.467 81 E N 1.768 122.068 120.200 0.167 0.000 2.267 81 E HA -0.194 4.159 4.350 0.004 0.000 0.197 81 E C 1.046 177.707 176.600 0.102 0.000 0.998 81 E CA 1.323 57.810 56.400 0.145 0.000 0.830 81 E CB -0.489 29.265 29.700 0.090 0.000 0.751 81 E HN 0.385 nan 8.360 nan 0.000 0.491 82 D N 0.926 121.426 120.400 0.167 0.000 2.363 82 D HA 0.008 4.650 4.640 0.004 0.000 0.226 82 D C 0.336 176.785 176.300 0.247 0.000 1.020 82 D CA 0.139 54.281 54.000 0.236 0.000 0.892 82 D CB -0.396 40.544 40.800 0.234 0.000 0.900 82 D HN 0.360 nan 8.370 nan 0.000 0.531 83 F N 0.692 120.725 119.950 0.138 0.000 2.450 83 F HA 0.467 4.996 4.527 0.004 0.000 0.339 83 F C 0.919 176.754 175.800 0.058 0.000 1.146 83 F CA -0.033 58.034 58.000 0.113 0.000 1.267 83 F CB 0.738 39.774 39.000 0.061 0.000 1.178 83 F HN 0.043 nan 8.300 nan 0.000 0.585 84 G N 2.925 111.797 108.800 0.121 0.000 2.315 84 G HA2 0.132 4.095 3.960 0.004 0.000 0.296 84 G HA3 0.132 4.095 3.960 0.004 0.000 0.296 84 G C -1.398 173.441 174.900 -0.101 0.000 1.289 84 G CA -0.892 44.147 45.100 -0.102 0.000 0.996 84 G HN 0.734 nan 8.290 nan 0.000 0.487 85 M N -0.187 119.280 119.600 -0.223 0.000 2.342 85 M HA 0.593 5.075 4.480 0.004 0.000 0.332 85 M C -0.935 175.065 176.300 -0.499 0.000 1.166 85 M CA -0.162 54.980 55.300 -0.263 0.000 1.086 85 M CB 1.012 33.468 32.600 -0.240 0.000 1.541 85 M HN 0.516 nan 8.290 nan 0.000 0.462 86 Y N 0.854 120.972 120.300 -0.302 0.000 2.425 86 Y HA 0.575 5.127 4.550 0.004 0.000 0.344 86 Y C -0.985 174.777 175.900 -0.229 0.000 0.969 86 Y CA -0.492 57.554 58.100 -0.090 0.000 1.052 86 Y CB 1.717 40.208 38.460 0.051 0.000 1.215 86 Y HN 0.437 nan 8.280 nan 0.000 0.451 87 F N 1.962 122.138 119.950 0.376 0.000 2.556 87 F HA 0.570 5.100 4.527 0.004 0.000 0.314 87 F C -0.227 175.686 175.800 0.188 0.000 1.106 87 F CA -1.231 56.937 58.000 0.279 0.000 0.911 87 F CB 1.317 40.451 39.000 0.223 0.000 1.190 87 F HN 0.560 nan 8.300 nan 0.000 0.448 88 c N 1.789 120.405 118.600 0.025 0.000 2.370 88 c HA 0.790 5.362 4.570 0.004 0.000 0.354 88 c C -0.516 173.467 174.090 -0.177 0.000 1.218 88 c CA -0.577 55.446 56.329 -0.511 0.000 2.154 88 c CB 1.270 43.120 42.510 -1.100 0.000 2.391 88 c HN 0.879 nan 8.230 nan 0.000 0.540 89 Q N 1.806 121.405 119.800 -0.336 0.000 2.305 89 Q HA 0.439 4.782 4.340 0.004 0.000 0.271 89 Q C -1.225 174.464 176.000 -0.518 0.000 1.046 89 Q CA -0.063 55.477 55.803 -0.439 0.000 0.798 89 Q CB 2.207 30.653 28.738 -0.486 0.000 1.286 89 Q HN 0.976 nan 8.270 nan 0.000 0.435 90 Q N 0.835 120.347 119.800 -0.479 0.000 2.227 90 Q HA 0.487 4.830 4.340 0.004 0.000 0.245 90 Q C -0.212 175.518 176.000 -0.450 0.000 0.926 90 Q CA -0.217 55.308 55.803 -0.464 0.000 0.895 90 Q CB 1.630 30.175 28.738 -0.322 0.000 1.230 90 Q HN 0.537 nan 8.270 nan 0.000 0.450 91 S N 0.006 115.450 115.700 -0.427 0.000 2.937 91 S HA 0.157 4.629 4.470 0.004 0.000 0.252 91 S C 0.470 175.024 174.600 -0.076 0.000 1.022 91 S CA -0.103 57.786 58.200 -0.517 0.000 1.079 91 S CB -0.290 62.513 63.200 -0.663 0.000 1.035 91 S HN 0.708 nan 8.310 nan 0.000 0.594 92 N N 1.975 120.662 118.700 -0.022 0.000 2.171 92 N HA 0.082 4.824 4.740 0.004 0.000 0.184 92 N C -0.127 175.471 175.510 0.147 0.000 1.021 92 N CA 1.013 54.102 53.050 0.065 0.000 0.854 92 N CB 0.275 38.773 38.487 0.019 0.000 0.994 92 N HN 0.357 nan 8.380 nan 0.000 0.426 93 S N -1.153 114.650 115.700 0.172 0.000 2.548 93 S HA 0.226 4.699 4.470 0.004 0.000 0.286 93 S C -1.724 173.043 174.600 0.278 0.000 1.098 93 S CA -0.786 57.534 58.200 0.200 0.000 0.930 93 S CB 1.328 64.594 63.200 0.111 0.000 1.070 93 S HN 0.238 nan 8.310 nan 0.000 0.480 94 W N 5.438 126.772 121.300 0.057 0.000 2.316 94 W HA 0.335 4.999 4.660 0.006 0.000 0.311 94 W C -2.493 174.038 176.519 0.019 0.000 1.217 94 W CA -1.837 55.485 57.345 -0.039 0.000 1.199 94 W CB 0.687 30.081 29.460 -0.109 0.000 1.202 94 W HN 0.440 nan 8.180 nan 0.000 0.528 95 P HA 0.057 nan 4.420 nan 0.000 0.275 95 P C -0.942 175.943 177.300 -0.693 0.000 1.227 95 P CA 0.125 62.279 63.100 -1.576 0.000 0.781 95 P CB 0.747 31.851 31.700 -0.993 0.000 0.906 96 Y N 0.809 120.652 120.300 -0.762 0.000 2.550 96 Y HA 0.290 4.843 4.550 0.004 0.000 0.343 96 Y C 1.586 177.281 175.900 -0.341 0.000 1.245 96 Y CA -0.171 57.668 58.100 -0.434 0.000 1.462 96 Y CB -0.247 37.880 38.460 -0.555 0.000 1.340 96 Y HN 0.386 nan 8.280 nan 0.000 0.604 97 T N -0.643 113.821 114.554 -0.150 0.000 2.900 97 T HA 0.758 5.111 4.350 0.004 0.000 0.303 97 T C -1.218 173.354 174.700 -0.213 0.000 1.142 97 T CA -0.943 61.104 62.100 -0.088 0.000 1.007 97 T CB 1.491 70.336 68.868 -0.037 0.000 1.156 97 T HN 0.208 nan 8.240 nan 0.000 0.490 98 F N 0.403 120.376 119.950 0.040 0.000 2.532 98 F HA 0.681 5.211 4.527 0.004 0.000 0.321 98 F C 1.218 177.062 175.800 0.074 0.000 1.089 98 F CA -0.478 57.549 58.000 0.046 0.000 0.926 98 F CB 1.953 40.965 39.000 0.021 0.000 1.168 98 F HN 1.052 nan 8.300 nan 0.000 0.459 99 G N 0.588 109.552 108.800 0.273 0.000 2.716 99 G HA2 0.321 4.283 3.960 0.004 0.000 0.251 99 G HA3 0.321 4.283 3.960 0.004 0.000 0.251 99 G C 1.024 176.118 174.900 0.322 0.000 1.224 99 G CA -0.138 45.090 45.100 0.214 0.000 0.891 99 G HN 0.952 nan 8.290 nan 0.000 0.561 100 G N -1.381 107.549 108.800 0.216 0.000 2.744 100 G HA2 0.486 4.449 3.960 0.004 0.000 0.211 100 G HA3 0.486 4.449 3.960 0.004 0.000 0.211 100 G C 0.963 175.970 174.900 0.178 0.000 1.143 100 G CA 0.917 46.145 45.100 0.214 0.000 0.788 100 G HN 1.984 nan 8.290 nan 0.000 0.534 101 G N -1.766 107.054 108.800 0.035 0.000 2.712 101 G HA2 0.153 4.116 3.960 0.004 0.000 0.686 101 G HA3 0.153 4.116 3.960 0.004 0.000 0.686 101 G C -0.616 174.170 174.900 -0.190 0.000 1.181 101 G CA -0.372 44.470 45.100 -0.429 0.000 0.762 101 G HN 0.596 nan 8.290 nan 0.000 0.641 102 T N 2.196 116.635 114.554 -0.192 0.000 2.890 102 T HA 0.463 4.816 4.350 0.004 0.000 0.295 102 T C 0.213 174.918 174.700 0.009 0.000 0.993 102 T CA -0.633 61.452 62.100 -0.025 0.000 0.979 102 T CB 1.513 70.416 68.868 0.058 0.000 0.967 102 T HN 0.677 nan 8.240 nan 0.000 0.441 103 K N 3.200 123.609 120.400 0.014 0.000 2.349 103 K HA 0.355 4.678 4.320 0.004 0.000 0.288 103 K C -0.794 175.873 176.600 0.111 0.000 1.058 103 K CA -0.627 55.696 56.287 0.060 0.000 0.953 103 K CB 0.409 32.935 32.500 0.043 0.000 0.997 103 K HN 0.333 nan 8.250 nan 0.000 0.477 104 L N 4.982 126.321 121.223 0.193 0.000 2.283 104 L HA 0.258 4.601 4.340 0.004 0.000 0.281 104 L C -0.860 176.130 176.870 0.199 0.000 1.033 104 L CA 0.046 54.998 54.840 0.188 0.000 0.848 104 L CB 1.100 43.318 42.059 0.264 0.000 1.226 104 L HN 0.583 nan 8.230 nan 0.000 0.429 105 E N 4.024 124.299 120.200 0.124 0.000 2.200 105 E HA 0.346 4.699 4.350 0.004 0.000 0.283 105 E C -0.806 175.838 176.600 0.074 0.000 1.015 105 E CA -0.524 55.934 56.400 0.097 0.000 0.819 105 E CB 1.510 31.237 29.700 0.045 0.000 1.081 105 E HN 0.450 nan 8.360 nan 0.000 0.397 106 I N 2.262 122.877 120.570 0.076 0.000 2.428 106 I HA 0.161 4.334 4.170 0.004 0.000 0.296 106 I C 0.606 176.725 176.117 0.003 0.000 0.985 106 I CA 0.290 61.622 61.300 0.053 0.000 1.260 106 I CB 1.868 39.927 38.000 0.099 0.000 1.389 106 I HN 0.417 nan 8.210 nan 0.000 0.484 124 I N 0.454 120.941 120.570 -0.139 0.000 2.352 124 I HA 0.490 4.663 4.170 0.004 0.000 0.290 124 I C -0.842 175.170 176.117 -0.176 0.000 1.036 124 I CA 0.136 61.298 61.300 -0.230 0.000 1.336 124 I CB 0.512 38.276 38.000 -0.394 0.000 1.407 124 I HN 0.191 nan 8.210 nan 0.000 0.497 125 Q N 5.715 125.477 119.800 -0.064 0.000 2.348 125 Q HA 0.722 5.064 4.340 0.004 0.000 0.271 125 Q C -1.536 174.463 176.000 -0.001 0.000 1.067 125 Q CA -0.849 54.961 55.803 0.011 0.000 0.839 125 Q CB 2.765 31.520 28.738 0.029 0.000 1.354 125 Q HN 0.637 nan 8.270 nan 0.000 0.447 126 L N 1.590 122.837 121.223 0.041 0.000 2.381 126 L HA 0.516 4.858 4.340 0.004 0.000 0.268 126 L C -1.104 175.771 176.870 0.009 0.000 0.997 126 L CA -0.435 54.407 54.840 0.004 0.000 0.818 126 L CB 2.139 44.231 42.059 0.056 0.000 1.310 126 L HN 0.505 nan 8.230 nan 0.000 0.416 127 Q N 1.408 121.183 119.800 -0.042 0.000 2.271 127 Q HA 0.525 4.868 4.340 0.004 0.000 0.268 127 Q C -1.538 174.445 176.000 -0.028 0.000 1.021 127 Q CA -0.545 55.251 55.803 -0.013 0.000 0.802 127 Q CB 1.828 30.561 28.738 -0.009 0.000 1.282 127 Q HN 0.512 nan 8.270 nan 0.000 0.431 128 E N 1.026 121.241 120.200 0.025 0.000 2.313 128 E HA 0.577 4.930 4.350 0.004 0.000 0.276 128 E C -0.871 175.757 176.600 0.046 0.000 1.031 128 E CA -0.233 56.213 56.400 0.077 0.000 0.857 128 E CB 1.260 31.053 29.700 0.155 0.000 1.040 128 E HN 0.570 nan 8.360 nan 0.000 0.408 129 S N 0.815 116.541 115.700 0.044 0.000 2.548 129 S HA 0.949 5.422 4.470 0.004 0.000 0.286 129 S C 0.027 174.621 174.600 -0.010 0.000 1.098 129 S CA -0.456 57.751 58.200 0.012 0.000 0.930 129 S CB 2.123 65.328 63.200 0.008 0.000 1.070 129 S HN 0.740 nan 8.310 nan 0.000 0.480 130 G N 0.906 109.682 108.800 -0.040 0.000 2.327 130 G HA2 0.522 4.485 3.960 0.004 0.000 0.291 130 G HA3 0.522 4.485 3.960 0.004 0.000 0.291 130 G C -3.330 171.521 174.900 -0.081 0.000 1.290 130 G CA -0.724 44.331 45.100 -0.076 0.000 0.857 130 G HN 0.748 nan 8.290 nan 0.000 0.520 131 P HA 0.350 nan 4.420 nan 0.000 0.274 131 P C 0.579 177.824 177.300 -0.092 0.000 1.246 131 P CA 0.336 63.384 63.100 -0.087 0.000 0.795 131 P CB 1.653 33.296 31.700 -0.095 0.000 1.006 132 S N -0.315 115.344 115.700 -0.068 0.000 2.520 132 S HA 0.186 4.658 4.470 0.004 0.000 0.219 132 S C 0.292 174.862 174.600 -0.051 0.000 1.028 132 S CA -0.237 57.926 58.200 -0.061 0.000 0.921 132 S CB -0.084 63.089 63.200 -0.045 0.000 0.844 132 S HN 0.289 nan 8.310 nan 0.000 0.495 133 L N 2.992 124.185 121.223 -0.049 0.000 2.356 133 L HA 0.772 5.115 4.340 0.004 0.000 0.277 133 L C -0.964 175.877 176.870 -0.049 0.000 0.996 133 L CA -0.779 54.036 54.840 -0.040 0.000 0.822 133 L CB 2.022 44.063 42.059 -0.030 0.000 1.256 133 L HN 0.280 nan 8.230 nan 0.000 0.413 134 V N 1.416 121.302 119.914 -0.046 0.000 2.876 134 V HA 0.679 4.801 4.120 0.004 0.000 0.312 134 V C -0.503 175.570 176.094 -0.035 0.000 1.085 134 V CA -1.047 61.223 62.300 -0.050 0.000 0.945 134 V CB 1.873 33.654 31.823 -0.071 0.000 1.017 134 V HN 0.593 nan 8.190 nan 0.000 0.428 135 K N 2.460 122.840 120.400 -0.034 0.000 2.237 135 K HA 0.455 4.777 4.320 0.004 0.000 0.270 135 K C -2.578 174.009 176.600 -0.023 0.000 1.015 135 K CA -1.732 54.541 56.287 -0.025 0.000 0.949 135 K CB 0.902 33.388 32.500 -0.025 0.000 0.976 135 K HN 0.516 nan 8.250 nan 0.000 0.472 136 P HA -0.080 nan 4.420 nan 0.000 0.267 136 P C 0.391 177.681 177.300 -0.017 0.000 1.195 136 P CA 0.611 63.704 63.100 -0.012 0.000 0.773 136 P CB 0.503 32.199 31.700 -0.007 0.000 0.837 137 S N -1.176 114.514 115.700 -0.016 0.000 2.596 137 S HA -0.200 4.272 4.470 0.004 0.000 0.260 137 S C 0.461 175.044 174.600 -0.028 0.000 1.282 137 S CA 1.539 59.728 58.200 -0.019 0.000 1.357 137 S CB -1.650 61.540 63.200 -0.017 0.000 1.674 137 S HN 0.823 nan 8.310 nan 0.000 0.641 138 Q N 0.355 120.134 119.800 -0.034 0.000 2.185 138 Q HA 0.649 4.992 4.340 0.004 0.000 0.225 138 Q C -0.356 175.609 176.000 -0.058 0.000 0.983 138 Q CA -0.352 55.424 55.803 -0.045 0.000 0.950 138 Q CB 0.754 29.464 28.738 -0.048 0.000 1.176 138 Q HN 0.232 nan 8.270 nan 0.000 0.510 139 T N 1.951 116.463 114.554 -0.069 0.000 2.743 139 T HA 0.284 4.637 4.350 0.004 0.000 0.293 139 T C -0.424 174.208 174.700 -0.113 0.000 0.945 139 T CA -0.605 61.443 62.100 -0.088 0.000 1.030 139 T CB 0.348 69.164 68.868 -0.086 0.000 0.912 139 T HN 0.423 nan 8.240 nan 0.000 0.483 140 L N 3.463 124.599 121.223 -0.144 0.000 2.290 140 L HA 0.414 4.757 4.340 0.004 0.000 0.284 140 L C -0.119 176.615 176.870 -0.226 0.000 1.078 140 L CA -0.105 54.613 54.840 -0.203 0.000 0.815 140 L CB 0.900 42.797 42.059 -0.271 0.000 1.162 140 L HN 0.587 nan 8.230 nan 0.000 0.435 141 S N 5.886 121.458 115.700 -0.213 0.000 2.478 141 S HA 0.643 5.115 4.470 0.004 0.000 0.312 141 S C -0.472 173.994 174.600 -0.223 0.000 1.094 141 S CA -0.529 57.549 58.200 -0.203 0.000 1.081 141 S CB 1.573 64.684 63.200 -0.148 0.000 1.007 141 S HN 0.461 nan 8.310 nan 0.000 0.475 142 L N 2.124 123.180 121.223 -0.278 0.000 2.341 142 L HA 0.662 5.005 4.340 0.004 0.000 0.267 142 L C -0.138 176.735 176.870 0.005 0.000 1.009 142 L CA -0.671 54.020 54.840 -0.248 0.000 0.819 142 L CB 2.363 44.078 42.059 -0.574 0.000 1.323 142 L HN 0.467 nan 8.230 nan 0.000 0.425 143 T N 0.267 114.894 114.554 0.121 0.000 2.863 143 T HA 0.308 4.661 4.350 0.004 0.000 0.285 143 T C -1.187 173.565 174.700 0.087 0.000 1.009 143 T CA -0.330 61.867 62.100 0.162 0.000 0.989 143 T CB 1.696 70.665 68.868 0.168 0.000 1.004 143 T HN 0.587 nan 8.240 nan 0.000 0.455 144 c N 3.274 121.736 118.600 -0.231 0.000 2.316 144 c HA 0.657 5.230 4.570 0.004 0.000 0.324 144 c C 0.264 174.085 174.090 -0.448 0.000 1.226 144 c CA -0.451 55.599 56.329 -0.465 0.000 1.450 144 c CB -0.668 41.165 42.510 -1.129 0.000 2.123 144 c HN 0.882 nan 8.230 nan 0.000 0.454 145 S N 4.005 119.552 115.700 -0.255 0.000 2.489 145 S HA 0.486 4.958 4.470 0.004 0.000 0.277 145 S C -0.177 174.299 174.600 -0.208 0.000 1.230 145 S CA -0.391 57.688 58.200 -0.203 0.000 1.053 145 S CB 1.060 64.195 63.200 -0.109 0.000 0.955 145 S HN 0.663 nan 8.310 nan 0.000 0.488 146 V N 3.966 123.737 119.914 -0.238 0.000 2.472 146 V HA 0.504 4.626 4.120 0.004 0.000 0.290 146 V C 0.242 176.260 176.094 -0.127 0.000 1.037 146 V CA -0.466 61.700 62.300 -0.223 0.000 0.908 146 V CB 1.868 33.454 31.823 -0.396 0.000 0.985 146 V HN 0.851 nan 8.190 nan 0.000 0.454 147 T N 2.981 117.482 114.554 -0.088 0.000 2.848 147 T HA 0.658 5.011 4.350 0.004 0.000 0.285 147 T C 0.801 175.472 174.700 -0.048 0.000 0.995 147 T CA 0.469 62.537 62.100 -0.054 0.000 0.970 147 T CB 1.457 70.303 68.868 -0.037 0.000 0.976 147 T HN 1.235 nan 8.240 nan 0.000 0.441 148 G N 2.757 111.538 108.800 -0.032 0.000 2.307 148 G HA2 -0.138 3.825 3.960 0.004 0.000 0.210 148 G HA3 -0.138 3.825 3.960 0.004 0.000 0.210 148 G C -0.223 174.669 174.900 -0.013 0.000 1.005 148 G CA 0.072 45.156 45.100 -0.027 0.000 0.634 148 G HN 0.700 nan 8.290 nan 0.000 0.496 149 D N -0.375 120.026 120.400 0.002 0.000 2.579 149 D HA 0.598 5.240 4.640 0.004 0.000 0.257 149 D C -0.270 176.065 176.300 0.059 0.000 1.176 149 D CA 0.365 54.387 54.000 0.037 0.000 0.914 149 D CB 1.720 42.555 40.800 0.057 0.000 1.431 149 D HN 0.143 nan 8.370 nan 0.000 0.454 150 S N 0.122 115.870 115.700 0.079 0.000 2.549 150 S HA 0.141 4.614 4.470 0.004 0.000 0.279 150 S C 1.888 176.602 174.600 0.191 0.000 1.321 150 S CA -0.438 57.817 58.200 0.093 0.000 1.054 150 S CB 0.061 63.310 63.200 0.082 0.000 0.899 150 S HN 0.388 nan 8.310 nan 0.000 0.497 151 I N 3.021 123.676 120.570 0.142 0.000 2.756 151 I HA -0.022 4.151 4.170 0.004 0.000 0.262 151 I C 1.876 178.265 176.117 0.453 0.000 1.225 151 I CA 1.420 62.884 61.300 0.273 0.000 1.472 151 I CB -1.018 36.910 38.000 -0.120 0.000 1.094 151 I HN 0.701 nan 8.210 nan 0.000 0.454 152 T N -2.749 111.954 114.554 0.249 0.000 3.163 152 T HA 0.102 4.454 4.350 0.004 0.000 0.260 152 T C 1.429 176.243 174.700 0.190 0.000 1.156 152 T CA 0.811 63.037 62.100 0.209 0.000 1.072 152 T CB -0.382 68.565 68.868 0.132 0.000 0.937 152 T HN 0.364 nan 8.240 nan 0.000 0.528 153 S N 0.794 116.617 115.700 0.205 0.000 2.572 153 S HA 0.281 4.754 4.470 0.004 0.000 0.228 153 S C -0.156 174.449 174.600 0.008 0.000 0.963 153 S CA -0.544 57.717 58.200 0.101 0.000 0.939 153 S CB 0.091 63.343 63.200 0.086 0.000 0.804 153 S HN 0.563 nan 8.310 nan 0.000 0.480 154 D N -0.871 119.512 120.400 -0.028 0.000 2.838 154 D HA 0.305 4.947 4.640 0.004 0.000 0.334 154 D C -1.771 174.293 176.300 -0.393 0.000 1.315 154 D CA -0.418 53.337 54.000 -0.408 0.000 0.917 154 D CB 0.993 41.279 40.800 -0.857 0.000 1.435 154 D HN -0.096 nan 8.370 nan 0.000 0.517 155 Y N -0.394 119.407 120.300 -0.833 0.000 2.457 155 Y HA 0.544 5.096 4.550 0.004 0.000 0.333 155 Y C -0.306 175.028 175.900 -0.943 0.000 1.119 155 Y CA -1.162 56.545 58.100 -0.656 0.000 1.143 155 Y CB 0.990 39.176 38.460 -0.457 0.000 1.230 155 Y HN 0.207 nan 8.280 nan 0.000 0.469 156 W N 0.398 121.700 121.300 0.002 0.000 2.839 156 W HA 0.673 5.335 4.660 0.004 0.000 0.334 156 W C -0.713 175.716 176.519 -0.149 0.000 1.064 156 W CA -0.518 56.614 57.345 -0.355 0.000 1.236 156 W CB 2.019 30.720 29.460 -1.264 0.000 1.405 156 W HN 0.269 nan 8.180 nan 0.000 0.478 157 S N 0.819 116.603 115.700 0.140 0.000 2.638 157 S HA 0.617 5.090 4.470 0.004 0.000 0.302 157 S C -1.653 172.928 174.600 -0.031 0.000 1.096 157 S CA -0.843 57.482 58.200 0.208 0.000 0.953 157 S CB 1.517 64.813 63.200 0.160 0.000 1.107 157 S HN 0.432 nan 8.310 nan 0.000 0.503 158 W N 0.894 122.317 121.300 0.205 0.000 2.702 158 W HA 0.734 5.396 4.660 0.004 0.000 0.331 158 W C -0.997 175.483 176.519 -0.065 0.000 1.049 158 W CA -0.410 57.012 57.345 0.128 0.000 1.230 158 W CB 1.033 30.634 29.460 0.235 0.000 1.408 158 W HN 0.365 nan 8.180 nan 0.000 0.492 159 I N 3.097 123.776 120.570 0.181 0.000 2.769 159 I HA 0.540 4.712 4.170 0.004 0.000 0.298 159 I C -0.455 175.703 176.117 0.068 0.000 1.128 159 I CA -1.210 60.099 61.300 0.014 0.000 1.031 159 I CB 2.184 40.124 38.000 -0.100 0.000 1.235 159 I HN 0.404 nan 8.210 nan 0.000 0.423 160 R N 3.182 123.568 120.500 -0.190 0.000 2.744 160 R HA 0.685 5.028 4.340 0.004 0.000 0.279 160 R C -1.299 174.704 176.300 -0.495 0.000 0.977 160 R CA -1.039 54.777 56.100 -0.472 0.000 0.906 160 R CB 2.066 31.713 30.300 -1.089 0.000 1.197 160 R HN 0.475 nan 8.270 nan 0.000 0.463 161 K N 3.433 123.625 120.400 -0.346 0.000 2.367 161 K HA 0.274 4.596 4.320 0.004 0.000 0.263 161 K C -1.220 175.270 176.600 -0.184 0.000 1.000 161 K CA -0.633 55.515 56.287 -0.231 0.000 0.891 161 K CB 0.722 33.247 32.500 0.042 0.000 1.117 161 K HN 0.388 nan 8.250 nan 0.000 0.443 162 F N 4.431 124.363 119.950 -0.030 0.000 2.406 162 F HA 0.210 4.740 4.527 0.005 0.000 0.327 162 F C -1.179 174.657 175.800 0.060 0.000 1.153 162 F CA -1.941 56.060 58.000 0.002 0.000 1.218 162 F CB 0.483 39.481 39.000 -0.003 0.000 1.215 162 F HN 0.566 nan 8.300 nan 0.000 0.570 163 P HA -0.101 nan 4.420 nan 0.000 0.218 163 P C 1.071 178.475 177.300 0.174 0.000 1.146 163 P CA 1.371 64.594 63.100 0.205 0.000 0.813 163 P CB 0.082 31.870 31.700 0.146 0.000 0.778 164 G N -1.357 107.540 108.800 0.161 0.000 3.440 164 G HA2 0.019 3.981 3.960 0.004 0.000 0.263 164 G HA3 0.019 3.981 3.960 0.004 0.000 0.263 164 G C 0.340 175.324 174.900 0.139 0.000 1.236 164 G CA -0.128 45.046 45.100 0.123 0.000 0.927 164 G HN 0.029 nan 8.290 nan 0.000 0.530 165 N N -1.020 117.774 118.700 0.155 0.000 2.946 165 N HA -0.161 4.581 4.740 0.004 0.000 0.207 165 N C 0.805 176.412 175.510 0.162 0.000 0.906 165 N CA 0.830 53.974 53.050 0.157 0.000 1.035 165 N CB -0.739 37.857 38.487 0.182 0.000 0.998 165 N HN 0.492 nan 8.380 nan 0.000 0.595 166 R N 0.728 121.340 120.500 0.185 0.000 2.522 166 R HA 0.268 4.610 4.340 0.004 0.000 0.284 166 R C 0.205 176.518 176.300 0.021 0.000 1.032 166 R CA 0.367 56.575 56.100 0.181 0.000 1.049 166 R CB 0.324 30.787 30.300 0.272 0.000 0.956 166 R HN 0.178 nan 8.270 nan 0.000 0.422 167 L N 2.390 123.504 121.223 -0.181 0.000 2.309 167 L HA 0.380 4.723 4.340 0.004 0.000 0.282 167 L C 0.007 176.751 176.870 -0.211 0.000 1.036 167 L CA -0.221 54.316 54.840 -0.505 0.000 0.806 167 L CB 1.565 42.855 42.059 -1.282 0.000 1.220 167 L HN 0.616 nan 8.230 nan 0.000 0.429 168 E N 2.213 122.297 120.200 -0.193 0.000 2.246 168 E HA 0.204 4.557 4.350 0.004 0.000 0.266 168 E C -1.729 174.984 176.600 0.189 0.000 0.880 168 E CA -0.755 55.702 56.400 0.094 0.000 0.762 168 E CB 1.511 31.255 29.700 0.073 0.000 1.180 168 E HN 0.411 nan 8.360 nan 0.000 0.416 169 Y N 5.146 125.643 120.300 0.329 0.000 2.480 169 Y HA 0.098 4.651 4.550 0.004 0.000 0.341 169 Y C 1.031 177.097 175.900 0.275 0.000 1.031 169 Y CA 0.499 58.811 58.100 0.354 0.000 1.295 169 Y CB 0.699 39.372 38.460 0.355 0.000 1.162 169 Y HN 0.706 nan 8.280 nan 0.000 0.523 170 M N 3.038 122.875 119.600 0.396 0.000 2.325 170 M HA 0.248 4.731 4.480 0.004 0.000 0.265 170 M C 0.959 177.672 176.300 0.688 0.000 1.094 170 M CA 1.129 56.691 55.300 0.436 0.000 1.161 170 M CB 0.194 32.990 32.600 0.327 0.000 1.358 170 M HN 0.773 nan 8.290 nan 0.000 0.446 171 G N -0.709 108.599 108.800 0.846 0.000 2.313 171 G HA2 0.404 4.367 3.960 0.004 0.000 0.296 171 G HA3 0.404 4.367 3.960 0.004 0.000 0.296 171 G C -2.286 173.106 174.900 0.821 0.000 1.356 171 G CA -0.860 44.784 45.100 0.908 0.000 0.833 171 G HN 0.321 nan 8.290 nan 0.000 0.552 172 Y N -2.225 118.322 120.300 0.411 0.000 2.597 172 Y HA 0.833 5.385 4.550 0.004 0.000 0.340 172 Y C -1.245 174.718 175.900 0.105 0.000 1.097 172 Y CA -1.660 56.624 58.100 0.308 0.000 1.037 172 Y CB 1.751 40.450 38.460 0.399 0.000 1.305 172 Y HN 0.899 nan 8.280 nan 0.000 0.463 173 V N 2.820 122.873 119.914 0.231 0.000 2.628 173 V HA 0.818 4.941 4.120 0.004 0.000 0.306 173 V C -0.636 175.440 176.094 -0.030 0.000 1.045 173 V CA 0.018 62.330 62.300 0.020 0.000 0.905 173 V CB 1.736 33.599 31.823 0.067 0.000 0.997 173 V HN 1.175 nan 8.190 nan 0.000 0.436 174 S N 4.681 120.200 115.700 -0.302 0.000 2.677 174 S HA 0.427 4.899 4.470 0.004 0.000 0.304 174 S C 0.631 174.908 174.600 -0.537 0.000 1.108 174 S CA -0.011 57.694 58.200 -0.825 0.000 0.944 174 S CB 1.190 63.698 63.200 -1.152 0.000 1.127 174 S HN 1.112 nan 8.310 nan 0.000 0.511 175 Y N 0.661 120.701 120.300 -0.432 0.000 2.173 175 Y HA -0.188 4.364 4.550 0.004 0.000 0.282 175 Y C 2.133 177.984 175.900 -0.082 0.000 1.192 175 Y CA 1.783 59.831 58.100 -0.085 0.000 1.176 175 Y CB -1.334 37.154 38.460 0.047 0.000 0.969 175 Y HN 0.704 nan 8.280 nan 0.000 0.519 176 S N -0.341 114.747 115.700 -1.020 0.000 2.561 176 S HA 0.245 4.717 4.470 0.004 0.000 0.225 176 S C 1.877 176.279 174.600 -0.330 0.000 0.977 176 S CA 0.562 58.357 58.200 -0.676 0.000 0.926 176 S CB -0.728 62.013 63.200 -0.765 0.000 0.769 176 S HN 1.285 nan 8.310 nan 0.000 0.533 177 G N 1.185 109.819 108.800 -0.277 0.000 2.199 177 G HA2 -0.310 3.653 3.960 0.004 0.000 0.254 177 G HA3 -0.310 3.653 3.960 0.004 0.000 0.254 177 G C 0.280 175.041 174.900 -0.231 0.000 0.982 177 G CA 0.313 45.307 45.100 -0.176 0.000 0.632 177 G HN 1.496 nan 8.290 nan 0.000 0.529 178 S N 0.267 115.768 115.700 -0.331 0.000 2.573 178 S HA 0.585 5.057 4.470 0.004 0.000 0.277 178 S C 0.271 174.580 174.600 -0.485 0.000 1.346 178 S CA 0.965 58.921 58.200 -0.408 0.000 1.034 178 S CB 1.557 64.492 63.200 -0.442 0.000 0.879 178 S HN 1.768 nan 8.310 nan 0.000 0.528 179 T N -0.348 113.794 114.554 -0.686 0.000 2.900 179 T HA 0.610 4.963 4.350 0.004 0.000 0.295 179 T C -1.437 172.484 174.700 -1.298 0.000 1.044 179 T CA -0.700 60.911 62.100 -0.814 0.000 0.995 179 T CB 0.711 69.127 68.868 -0.753 0.000 1.072 179 T HN 0.626 nan 8.240 nan 0.000 0.473 180 Y N 1.020 120.591 120.300 -1.215 0.000 2.350 180 Y HA 0.628 5.180 4.550 0.004 0.000 0.338 180 Y C -0.932 174.608 175.900 -0.600 0.000 0.961 180 Y CA -0.975 56.361 58.100 -1.274 0.000 1.100 180 Y CB 1.633 38.787 38.460 -2.177 0.000 1.179 180 Y HN 0.626 nan 8.280 nan 0.000 0.454 181 Y N 1.198 121.638 120.300 0.233 0.000 2.485 181 Y HA 0.270 4.822 4.550 0.004 0.000 0.345 181 Y C 0.044 176.355 175.900 0.685 0.000 0.998 181 Y CA -2.169 56.206 58.100 0.459 0.000 1.059 181 Y CB 1.287 39.881 38.460 0.222 0.000 1.234 181 Y HN 0.538 nan 8.280 nan 0.000 0.461 182 N N 3.544 122.636 118.700 0.654 0.000 2.470 182 N HA 0.115 4.858 4.740 0.004 0.000 0.268 182 N C -2.053 173.588 175.510 0.218 0.000 1.136 182 N CA -1.460 51.743 53.050 0.255 0.000 0.961 182 N CB 1.482 40.064 38.487 0.158 0.000 1.067 182 N HN 0.300 nan 8.380 nan 0.000 0.468 183 P HA -0.099 nan 4.420 nan 0.000 0.221 183 P C 1.124 178.482 177.300 0.097 0.000 1.145 183 P CA 1.044 64.221 63.100 0.128 0.000 0.795 183 P CB 0.118 31.869 31.700 0.086 0.000 0.775 184 S N -0.926 114.824 115.700 0.084 0.000 2.474 184 S HA -0.060 4.413 4.470 0.004 0.000 0.235 184 S C 1.558 176.213 174.600 0.092 0.000 0.997 184 S CA 0.755 59.004 58.200 0.081 0.000 0.949 184 S CB -1.419 61.834 63.200 0.087 0.000 0.766 184 S HN 0.146 nan 8.310 nan 0.000 0.517 185 L N 0.832 122.119 121.223 0.107 0.000 2.627 185 L HA 0.177 4.520 4.340 0.004 0.000 0.233 185 L C 0.178 177.081 176.870 0.054 0.000 1.144 185 L CA -0.215 54.675 54.840 0.084 0.000 0.892 185 L CB -0.568 41.541 42.059 0.083 0.000 1.039 185 L HN 0.126 nan 8.230 nan 0.000 0.442 186 K N 0.710 121.149 120.400 0.065 0.000 4.226 186 K HA -0.284 4.038 4.320 0.004 0.000 0.274 186 K C 0.932 177.551 176.600 0.032 0.000 0.782 186 K CA 0.856 57.174 56.287 0.052 0.000 0.692 186 K CB -1.563 30.960 32.500 0.039 0.000 1.843 186 K HN 0.365 nan 8.250 nan 0.000 0.420 187 S N -1.261 114.459 115.700 0.032 0.000 3.270 187 S HA -0.253 4.219 4.470 0.004 0.000 0.293 187 S C 1.085 175.657 174.600 -0.047 0.000 1.278 187 S CA 1.691 59.892 58.200 0.001 0.000 1.038 187 S CB -0.442 62.771 63.200 0.021 0.000 1.218 187 S HN 0.678 nan 8.310 nan 0.000 0.659 188 R N -0.042 120.425 120.500 -0.054 0.000 2.276 188 R HA 0.343 4.685 4.340 0.004 0.000 0.196 188 R C 1.114 177.340 176.300 -0.123 0.000 0.961 188 R CA 0.810 56.870 56.100 -0.065 0.000 1.024 188 R CB 0.245 30.526 30.300 -0.032 0.000 0.940 188 R HN 0.624 nan 8.270 nan 0.000 0.480 189 I N -0.001 120.440 120.570 -0.216 0.000 2.577 189 I HA 0.238 4.411 4.170 0.004 0.000 0.305 189 I C -0.892 174.906 176.117 -0.532 0.000 0.986 189 I CA -0.378 60.719 61.300 -0.338 0.000 1.189 189 I CB 1.899 39.691 38.000 -0.346 0.000 1.355 189 I HN -0.127 nan 8.210 nan 0.000 0.476 190 S N 6.923 122.407 115.700 -0.361 0.000 2.536 190 S HA 0.647 5.120 4.470 0.004 0.000 0.271 190 S C -1.150 173.471 174.600 0.036 0.000 1.134 190 S CA -0.622 57.462 58.200 -0.192 0.000 0.897 190 S CB 1.321 64.483 63.200 -0.064 0.000 1.094 190 S HN 0.497 nan 8.310 nan 0.000 0.473 191 I N 3.932 124.683 120.570 0.302 0.000 2.447 191 I HA 0.454 4.627 4.170 0.004 0.000 0.287 191 I C -0.203 176.130 176.117 0.360 0.000 1.023 191 I CA -0.405 61.148 61.300 0.423 0.000 1.083 191 I CB 2.271 40.629 38.000 0.596 0.000 1.245 191 I HN 0.774 nan 8.210 nan 0.000 0.434 192 T N 2.607 117.396 114.554 0.392 0.000 2.883 192 T HA 0.668 5.021 4.350 0.004 0.000 0.296 192 T C -0.504 174.429 174.700 0.388 0.000 1.117 192 T CA -1.103 61.203 62.100 0.343 0.000 1.006 192 T CB 2.263 71.305 68.868 0.290 0.000 1.191 192 T HN 0.453 nan 8.240 nan 0.000 0.508 193 R N 0.397 121.064 120.500 0.277 0.000 2.711 193 R HA 0.588 4.931 4.340 0.004 0.000 0.284 193 R C -1.418 175.015 176.300 0.223 0.000 0.968 193 R CA -0.853 55.361 56.100 0.189 0.000 0.924 193 R CB 1.526 31.904 30.300 0.129 0.000 1.162 193 R HN 0.708 nan 8.270 nan 0.000 0.465 194 D N 1.173 121.677 120.400 0.175 0.000 2.420 194 D HA 0.131 4.774 4.640 0.004 0.000 0.255 194 D C 0.336 176.682 176.300 0.077 0.000 1.185 194 D CA -0.252 53.855 54.000 0.177 0.000 0.904 194 D CB 1.647 42.629 40.800 0.303 0.000 1.102 194 D HN 0.390 nan 8.370 nan 0.000 0.534 195 T N 0.928 115.522 114.554 0.067 0.000 2.720 195 T HA -0.170 4.183 4.350 0.004 0.000 0.268 195 T C 1.812 176.532 174.700 0.034 0.000 1.037 195 T CA 2.024 64.152 62.100 0.046 0.000 1.144 195 T CB 0.037 68.938 68.868 0.055 0.000 0.864 195 T HN 0.508 nan 8.240 nan 0.000 0.444 196 S N 0.438 116.163 115.700 0.041 0.000 2.561 196 S HA 0.102 4.574 4.470 0.004 0.000 0.225 196 S C 1.583 176.199 174.600 0.027 0.000 0.977 196 S CA 0.467 58.687 58.200 0.032 0.000 0.926 196 S CB -0.146 63.074 63.200 0.033 0.000 0.769 196 S HN 0.463 nan 8.310 nan 0.000 0.533 197 K N 0.834 121.252 120.400 0.031 0.000 2.380 197 K HA 0.262 4.585 4.320 0.004 0.000 0.198 197 K C 0.047 176.637 176.600 -0.017 0.000 1.070 197 K CA -0.113 56.188 56.287 0.022 0.000 1.040 197 K CB 0.035 32.572 32.500 0.061 0.000 0.903 197 K HN 0.366 nan 8.250 nan 0.000 0.549 198 N N 2.101 120.780 118.700 -0.035 0.000 2.756 198 N HA -0.191 4.552 4.740 0.004 0.000 0.248 198 N C -1.206 174.204 175.510 -0.167 0.000 1.062 198 N CA 0.428 53.426 53.050 -0.087 0.000 0.696 198 N CB -0.390 38.054 38.487 -0.072 0.000 0.946 198 N HN 0.347 nan 8.380 nan 0.000 0.548 199 Q N 0.221 119.905 119.800 -0.194 0.000 2.413 199 Q HA 0.571 4.914 4.340 0.004 0.000 0.276 199 Q C -1.037 174.671 176.000 -0.486 0.000 1.099 199 Q CA -0.821 54.756 55.803 -0.378 0.000 0.814 199 Q CB 1.737 30.249 28.738 -0.377 0.000 1.379 199 Q HN 0.367 nan 8.270 nan 0.000 0.436 200 Y N -1.405 118.462 120.300 -0.722 0.000 2.605 200 Y HA 0.754 5.307 4.550 0.004 0.000 0.343 200 Y C -1.783 173.818 175.900 -0.499 0.000 1.036 200 Y CA -1.180 56.547 58.100 -0.623 0.000 1.065 200 Y CB 1.122 39.417 38.460 -0.275 0.000 1.288 200 Y HN 0.496 nan 8.280 nan 0.000 0.481 201 Y N 1.777 122.317 120.300 0.401 0.000 2.512 201 Y HA 0.627 5.180 4.550 0.004 0.000 0.348 201 Y C -1.219 174.829 175.900 0.247 0.000 0.990 201 Y CA -1.245 57.012 58.100 0.261 0.000 1.033 201 Y CB 2.154 40.675 38.460 0.101 0.000 1.259 201 Y HN 0.767 nan 8.280 nan 0.000 0.461 202 L N 2.531 123.701 121.223 -0.089 0.000 2.322 202 L HA 0.648 4.990 4.340 0.004 0.000 0.281 202 L C -1.501 175.197 176.870 -0.287 0.000 1.014 202 L CA -0.308 54.252 54.840 -0.467 0.000 0.815 202 L CB 1.414 42.598 42.059 -1.459 0.000 1.247 202 L HN 0.641 nan 8.230 nan 0.000 0.421 203 D N 4.467 124.754 120.400 -0.187 0.000 2.502 203 D HA 0.547 5.189 4.640 0.004 0.000 0.249 203 D C -1.371 174.823 176.300 -0.176 0.000 1.092 203 D CA -0.041 53.856 54.000 -0.171 0.000 0.839 203 D CB 2.053 42.786 40.800 -0.111 0.000 1.264 203 D HN 0.387 nan 8.370 nan 0.000 0.511 204 L N 3.208 124.328 121.223 -0.171 0.000 2.388 204 L HA 0.425 4.767 4.340 0.004 0.000 0.267 204 L C -1.064 175.747 176.870 -0.097 0.000 0.995 204 L CA -0.533 54.231 54.840 -0.126 0.000 0.864 204 L CB 0.760 42.751 42.059 -0.113 0.000 1.216 204 L HN 0.263 nan 8.230 nan 0.000 0.430 205 N N 2.241 120.894 118.700 -0.079 0.000 2.503 205 N HA 0.197 4.940 4.740 0.004 0.000 0.267 205 N C 0.279 175.764 175.510 -0.041 0.000 1.214 205 N CA 0.110 53.123 53.050 -0.061 0.000 0.959 205 N CB 1.183 39.637 38.487 -0.055 0.000 1.142 205 N HN 0.615 nan 8.380 nan 0.000 0.455 206 S N -1.124 114.555 115.700 -0.036 0.000 3.631 206 S HA -0.133 4.339 4.470 0.004 0.000 0.366 206 S C 0.529 175.121 174.600 -0.013 0.000 0.993 206 S CA 0.446 58.633 58.200 -0.023 0.000 1.167 206 S CB -1.813 61.377 63.200 -0.017 0.000 0.909 206 S HN 0.549 nan 8.310 nan 0.000 0.478 207 V N -0.041 119.863 119.914 -0.017 0.000 3.032 207 V HA 0.648 4.771 4.120 0.004 0.000 0.307 207 V C 0.723 176.822 176.094 0.008 0.000 1.097 207 V CA 0.490 62.790 62.300 0.000 0.000 1.191 207 V CB 1.155 32.972 31.823 -0.011 0.000 0.964 207 V HN 0.768 nan 8.190 nan 0.000 0.494 208 T N -0.180 114.388 114.554 0.024 0.000 2.864 208 T HA 0.473 4.826 4.350 0.004 0.000 0.289 208 T C 1.026 175.745 174.700 0.032 0.000 1.082 208 T CA 0.023 62.135 62.100 0.020 0.000 1.009 208 T CB 1.126 70.003 68.868 0.015 0.000 1.234 208 T HN 1.089 nan 8.240 nan 0.000 0.526 209 T N -0.845 113.722 114.554 0.022 0.000 2.897 209 T HA -0.104 4.249 4.350 0.004 0.000 0.271 209 T C 1.434 176.159 174.700 0.042 0.000 1.084 209 T CA 1.093 63.211 62.100 0.029 0.000 1.123 209 T CB -0.574 68.303 68.868 0.015 0.000 0.865 209 T HN 0.682 nan 8.240 nan 0.000 0.496 210 E N 1.897 122.112 120.200 0.026 0.000 2.219 210 E HA -0.150 4.202 4.350 0.004 0.000 0.198 210 E C 1.417 178.098 176.600 0.134 0.000 0.998 210 E CA 1.121 57.525 56.400 0.006 0.000 0.818 210 E CB -0.329 29.355 29.700 -0.026 0.000 0.741 210 E HN 0.657 nan 8.360 nan 0.000 0.477 211 D N 0.903 121.413 120.400 0.183 0.000 2.349 211 D HA -0.010 4.632 4.640 0.004 0.000 0.224 211 D C -0.002 176.493 176.300 0.325 0.000 1.029 211 D CA 0.266 54.446 54.000 0.300 0.000 0.879 211 D CB 0.056 40.982 40.800 0.209 0.000 0.906 211 D HN 0.001 nan 8.370 nan 0.000 0.528 212 T N 1.585 116.285 114.554 0.243 0.000 2.829 212 T HA 0.395 4.747 4.350 0.004 0.000 0.293 212 T C 0.294 175.146 174.700 0.253 0.000 0.970 212 T CA 0.009 62.233 62.100 0.207 0.000 1.168 212 T CB 0.926 69.873 68.868 0.131 0.000 0.911 212 T HN 0.149 nan 8.240 nan 0.000 0.535 213 A N 3.206 126.135 122.820 0.182 0.000 2.515 213 A HA 0.652 4.975 4.320 0.004 0.000 0.292 213 A C -0.364 177.189 177.584 -0.052 0.000 1.065 213 A CA -1.094 50.927 52.037 -0.026 0.000 0.641 213 A CB 0.806 19.543 19.000 -0.437 0.000 1.306 213 A HN 0.558 nan 8.150 nan 0.000 0.441 214 T N 1.333 115.767 114.554 -0.201 0.000 2.806 214 T HA 0.575 4.927 4.350 0.004 0.000 0.290 214 T C -1.157 173.279 174.700 -0.440 0.000 0.966 214 T CA 0.457 62.399 62.100 -0.262 0.000 1.060 214 T CB 0.038 68.697 68.868 -0.349 0.000 0.927 214 T HN 0.330 nan 8.240 nan 0.000 0.485 215 Y N 1.955 122.041 120.300 -0.357 0.000 2.330 215 Y HA 0.501 5.054 4.550 0.005 0.000 0.336 215 Y C -0.378 175.389 175.900 -0.221 0.000 1.036 215 Y CA -1.111 56.886 58.100 -0.172 0.000 1.125 215 Y CB 0.945 39.367 38.460 -0.064 0.000 1.194 215 Y HN 0.579 nan 8.280 nan 0.000 0.469 216 Y N 1.559 122.056 120.300 0.329 0.000 2.409 216 Y HA 0.527 5.079 4.550 0.004 0.000 0.343 216 Y C 0.055 176.063 175.900 0.181 0.000 0.973 216 Y CA -1.442 56.826 58.100 0.279 0.000 1.064 216 Y CB 1.257 39.921 38.460 0.341 0.000 1.207 216 Y HN 0.707 nan 8.280 nan 0.000 0.452 217 c N 0.853 119.491 118.600 0.062 0.000 2.364 217 c HA 1.014 5.586 4.570 0.004 0.000 0.356 217 c C 0.101 174.047 174.090 -0.240 0.000 1.201 217 c CA -0.675 55.384 56.329 -0.450 0.000 2.227 217 c CB 0.191 42.094 42.510 -1.012 0.000 2.387 217 c HN 1.041 nan 8.230 nan 0.000 0.546 218 A N 2.200 124.839 122.820 -0.302 0.000 2.604 218 A HA 0.700 5.023 4.320 0.004 0.000 0.295 218 A C -0.514 177.038 177.584 -0.052 0.000 1.067 218 A CA -0.631 51.173 52.037 -0.389 0.000 0.683 218 A CB 0.634 18.832 19.000 -1.336 0.000 1.281 218 A HN 1.183 nan 8.150 nan 0.000 0.407 219 N N 0.094 118.826 118.700 0.053 0.000 2.415 219 N HA 0.096 4.839 4.740 0.004 0.000 0.248 219 N C 0.670 176.127 175.510 -0.088 0.000 1.271 219 N CA -0.070 52.934 53.050 -0.076 0.000 0.913 219 N CB 0.525 38.910 38.487 -0.169 0.000 1.129 219 N HN 0.809 nan 8.380 nan 0.000 0.444 220 W N 1.339 122.464 121.300 -0.291 0.000 2.350 220 W HA -0.148 4.515 4.660 0.005 0.000 0.289 220 W C 1.084 177.491 176.519 -0.187 0.000 1.215 220 W CA 1.246 58.475 57.345 -0.194 0.000 1.236 220 W CB -0.124 29.180 29.460 -0.260 0.000 1.130 220 W HN 0.622 nan 8.180 nan 0.000 0.541 221 D N -0.303 120.079 120.400 -0.030 0.000 2.265 221 D HA -0.073 4.569 4.640 0.004 0.000 0.208 221 D C 2.144 178.315 176.300 -0.214 0.000 0.977 221 D CA 2.078 55.979 54.000 -0.164 0.000 0.871 221 D CB -0.855 39.914 40.800 -0.052 0.000 0.925 221 D HN 0.338 nan 8.370 nan 0.000 0.485 222 G N 0.722 109.458 108.800 -0.108 0.000 2.162 222 G HA2 -0.311 3.651 3.960 0.004 0.000 0.260 222 G HA3 -0.311 3.651 3.960 0.004 0.000 0.260 222 G C 0.810 175.882 174.900 0.287 0.000 0.976 222 G CA 0.657 45.859 45.100 0.171 0.000 0.655 222 G HN 0.227 nan 8.290 nan 0.000 0.533 223 D N -0.744 119.661 120.400 0.008 0.000 2.103 223 D HA 0.095 4.738 4.640 0.004 0.000 0.199 223 D C 0.566 176.709 176.300 -0.261 0.000 0.978 223 D CA 1.025 54.893 54.000 -0.221 0.000 0.829 223 D CB 0.017 40.507 40.800 -0.518 0.000 0.981 223 D HN 0.516 nan 8.370 nan 0.000 0.464 224 Y N -1.031 119.378 120.300 0.182 0.000 2.335 224 Y HA 0.378 4.931 4.550 0.005 0.000 0.338 224 Y C -0.542 175.457 175.900 0.164 0.000 0.977 224 Y CA -1.015 57.212 58.100 0.212 0.000 1.114 224 Y CB 1.019 39.574 38.460 0.159 0.000 1.182 224 Y HN -0.212 nan 8.280 nan 0.000 0.463 225 W N 1.109 122.522 121.300 0.188 0.000 2.844 225 W HA 0.684 5.346 4.660 0.004 0.000 0.340 225 W C 0.425 177.029 176.519 0.142 0.000 1.093 225 W CA -1.255 56.167 57.345 0.127 0.000 1.212 225 W CB 1.546 31.022 29.460 0.027 0.000 1.422 225 W HN 0.707 nan 8.180 nan 0.000 0.515 226 G N 0.591 109.589 108.800 0.329 0.000 2.631 226 G HA2 0.193 4.156 3.960 0.004 0.000 0.271 226 G HA3 0.193 4.156 3.960 0.004 0.000 0.271 226 G C 0.613 175.703 174.900 0.316 0.000 1.302 226 G CA -0.248 45.000 45.100 0.246 0.000 1.002 226 G HN 0.663 nan 8.290 nan 0.000 0.519 227 Q N -1.197 118.735 119.800 0.219 0.000 2.311 227 Q HA 0.350 4.693 4.340 0.004 0.000 0.203 227 Q C 1.039 177.180 176.000 0.235 0.000 0.954 227 Q CA 0.556 56.481 55.803 0.205 0.000 0.885 227 Q CB -0.036 28.774 28.738 0.120 0.000 0.963 227 Q HN 1.500 nan 8.270 nan 0.000 0.471 228 G N -0.131 108.769 108.800 0.166 0.000 2.692 228 G HA2 -0.087 3.876 3.960 0.004 0.000 0.686 228 G HA3 -0.087 3.876 3.960 0.004 0.000 0.686 228 G C -0.858 173.961 174.900 -0.135 0.000 1.243 228 G CA -0.267 44.719 45.100 -0.191 0.000 0.782 228 G HN 0.329 nan 8.290 nan 0.000 0.625 229 T N 0.362 114.805 114.554 -0.185 0.000 3.071 229 T HA 0.525 4.878 4.350 0.004 0.000 0.311 229 T C -0.571 174.080 174.700 -0.081 0.000 1.042 229 T CA -0.408 61.640 62.100 -0.087 0.000 1.028 229 T CB 1.174 70.025 68.868 -0.028 0.000 1.068 229 T HN 1.682 nan 8.240 nan 0.000 0.451 230 L N 6.539 127.711 121.223 -0.085 0.000 2.360 230 L HA 0.654 4.997 4.340 0.004 0.000 0.276 230 L C -0.886 175.966 176.870 -0.028 0.000 1.121 230 L CA 0.195 54.995 54.840 -0.067 0.000 0.845 230 L CB 0.634 42.635 42.059 -0.097 0.000 1.143 230 L HN 0.490 nan 8.230 nan 0.000 0.452 231 V N 4.555 124.484 119.914 0.026 0.000 2.407 231 V HA 0.472 4.595 4.120 0.004 0.000 0.291 231 V C 0.050 176.163 176.094 0.031 0.000 1.018 231 V CA -0.573 61.718 62.300 -0.014 0.000 0.842 231 V CB 1.621 33.365 31.823 -0.131 0.000 0.996 231 V HN 0.854 nan 8.190 nan 0.000 0.426 232 T N 4.317 118.872 114.554 0.001 0.000 2.795 232 T HA 0.574 4.927 4.350 0.004 0.000 0.282 232 T C -0.220 174.485 174.700 0.007 0.000 0.980 232 T CA -0.439 61.670 62.100 0.016 0.000 1.012 232 T CB 1.694 70.565 68.868 0.004 0.000 0.936 232 T HN 0.350 nan 8.240 nan 0.000 0.457 233 V N 2.979 122.908 119.914 0.025 0.000 2.347 233 V HA 0.692 4.814 4.120 0.004 0.000 0.280 233 V C 0.064 176.164 176.094 0.011 0.000 1.021 233 V CA -0.582 61.726 62.300 0.013 0.000 0.847 233 V CB 1.219 33.058 31.823 0.026 0.000 0.990 233 V HN 0.934 nan 8.190 nan 0.000 0.444 234 S N 3.354 119.054 115.700 0.001 0.000 2.619 234 S HA 0.639 5.112 4.470 0.004 0.000 0.280 234 S C 0.976 175.574 174.600 -0.004 0.000 1.150 234 S CA 0.166 58.367 58.200 0.001 0.000 0.978 234 S CB 1.949 65.149 63.200 -0.000 0.000 1.041 234 S HN 1.028 nan 8.310 nan 0.000 0.485 235 A N 4.055 126.874 122.820 -0.002 0.000 1.958 235 A HA 0.216 4.538 4.320 0.004 0.000 0.221 235 A C 1.415 178.995 177.584 -0.006 0.000 1.178 235 A CA 1.961 53.995 52.037 -0.004 0.000 0.642 235 A CB -1.186 17.813 19.000 -0.003 0.000 0.816 235 A HN 1.340 nan 8.150 nan 0.000 0.453 236 A N 0.000 122.817 122.820 -0.005 0.000 2.254 236 A HA 0.000 4.323 4.320 0.004 0.000 0.244 236 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 236 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486