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 1xtt_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVXXXXX XXPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.229 177.300 -0.119 0.000 1.155 2 P CA 0.000 62.964 63.100 -0.227 0.000 0.800 2 P CB 0.000 31.550 31.700 -0.250 0.000 0.726 3 L N 2.645 123.740 121.223 -0.215 0.000 2.296 3 L HA 0.611 4.865 4.340 -0.144 0.000 0.286 3 L C -1.579 175.084 176.870 -0.346 0.000 1.023 3 L CA -0.354 54.388 54.840 -0.163 0.000 0.812 3 L CB 0.702 42.677 42.059 -0.139 0.000 1.223 3 L HN 0.322 nan 8.230 nan 0.000 0.421 4 Y N 4.706 124.805 120.300 -0.335 0.000 2.555 4 Y HA 0.436 4.899 4.550 -0.145 0.000 0.326 4 Y C -0.268 175.461 175.900 -0.286 0.000 0.984 4 Y CA -0.755 57.059 58.100 -0.477 0.000 1.298 4 Y CB 1.538 39.224 38.460 -1.290 0.000 1.094 4 Y HN 0.259 nan 8.280 nan 0.000 0.500 5 V N 5.549 125.434 119.914 -0.048 0.000 2.372 5 V HA 0.154 4.188 4.120 -0.144 0.000 0.261 5 V C 0.198 176.327 176.094 0.058 0.000 1.055 5 V CA -0.380 61.930 62.300 0.017 0.000 0.930 5 V CB 0.307 32.130 31.823 0.001 0.000 1.031 5 V HN 0.464 nan 8.190 nan 0.000 0.479 6 I N 6.062 126.701 120.570 0.115 0.000 2.224 6 I HA 0.200 4.284 4.170 -0.144 0.000 0.293 6 I C 0.660 176.842 176.117 0.109 0.000 1.155 6 I CA -0.094 61.293 61.300 0.145 0.000 1.297 6 I CB 0.258 38.391 38.000 0.223 0.000 1.487 6 I HN 0.670 nan 8.210 nan 0.000 0.564 7 D N 4.855 125.304 120.400 0.081 0.000 3.163 7 D HA 0.126 4.680 4.640 -0.144 0.000 0.284 7 D C 0.150 176.488 176.300 0.063 0.000 1.368 7 D CA -0.418 53.621 54.000 0.066 0.000 0.895 7 D CB 0.416 41.245 40.800 0.049 0.000 1.061 7 D HN 0.259 nan 8.370 nan 0.000 0.496 8 K N 0.639 121.083 120.400 0.073 0.000 2.126 8 K HA 0.217 4.451 4.320 -0.144 0.000 0.257 8 K C -1.607 175.028 176.600 0.058 0.000 1.007 8 K CA -1.712 54.614 56.287 0.065 0.000 0.928 8 K CB 0.906 33.451 32.500 0.075 0.000 1.013 8 K HN -0.198 nan 8.250 nan 0.000 0.473 9 P HA -0.236 nan 4.420 nan 0.000 0.216 9 P C 1.181 178.520 177.300 0.065 0.000 1.157 9 P CA 1.139 64.268 63.100 0.049 0.000 0.880 9 P CB 0.113 31.830 31.700 0.028 0.000 0.791 10 I N -0.722 119.873 120.570 0.042 0.000 2.315 10 I HA -0.181 3.903 4.170 -0.144 0.000 0.248 10 I C 1.947 178.116 176.117 0.086 0.000 1.117 10 I CA 1.972 63.297 61.300 0.043 0.000 1.404 10 I CB -1.150 36.845 38.000 -0.008 0.000 1.071 10 I HN 0.015 nan 8.210 nan 0.000 0.419 11 T N -1.715 112.883 114.554 0.072 0.000 2.904 11 T HA -0.101 4.163 4.350 -0.144 0.000 0.267 11 T C 1.979 176.721 174.700 0.069 0.000 1.059 11 T CA 1.247 63.389 62.100 0.070 0.000 1.137 11 T CB -0.790 68.124 68.868 0.077 0.000 0.879 11 T HN 0.357 nan 8.240 nan 0.000 0.467 12 L N 0.117 121.386 121.223 0.076 0.000 2.156 12 L HA 0.034 4.288 4.340 -0.144 0.000 0.208 12 L C 2.791 179.700 176.870 0.065 0.000 1.095 12 L CA 1.591 56.469 54.840 0.062 0.000 0.770 12 L CB -0.655 41.440 42.059 0.059 0.000 0.914 12 L HN 0.395 nan 8.230 nan 0.000 0.439 13 H N 0.545 119.618 119.070 0.005 0.000 2.326 13 H HA -0.128 4.340 4.556 -0.148 0.000 0.301 13 H C 2.221 177.544 175.328 -0.008 0.000 1.081 13 H CA 1.800 57.848 56.048 -0.001 0.000 1.334 13 H CB 0.077 29.835 29.762 -0.005 0.000 1.385 13 H HN 0.157 nan 8.280 nan 0.000 0.504 14 I N -0.214 120.406 120.570 0.084 0.000 2.226 14 I HA -0.210 3.874 4.170 -0.144 0.000 0.245 14 I C 2.297 178.373 176.117 -0.070 0.000 1.100 14 I CA 0.924 62.225 61.300 0.002 0.000 1.374 14 I CB -0.238 37.778 38.000 0.027 0.000 1.057 14 I HN 0.303 nan 8.210 nan 0.000 0.413 15 L N 0.541 121.743 121.223 -0.036 0.000 2.079 15 L HA -0.209 4.045 4.340 -0.144 0.000 0.210 15 L C 2.433 179.280 176.870 -0.038 0.000 1.081 15 L CA 2.117 56.937 54.840 -0.033 0.000 0.752 15 L CB -0.981 41.081 42.059 0.005 0.000 0.896 15 L HN 0.166 nan 8.230 nan 0.000 0.433 16 T N -0.607 113.909 114.554 -0.065 0.000 2.720 16 T HA -0.180 4.084 4.350 -0.144 0.000 0.268 16 T C 1.811 176.467 174.700 -0.073 0.000 1.037 16 T CA 1.519 63.576 62.100 -0.071 0.000 1.144 16 T CB -0.183 68.613 68.868 -0.120 0.000 0.864 16 T HN 0.422 nan 8.240 nan 0.000 0.444 17 Q N 0.647 120.371 119.800 -0.126 0.000 2.119 17 Q HA 0.108 4.361 4.340 -0.144 0.000 0.201 17 Q C 2.471 178.473 176.000 0.003 0.000 0.972 17 Q CA 0.893 56.649 55.803 -0.078 0.000 0.847 17 Q CB -0.560 28.111 28.738 -0.111 0.000 0.903 17 Q HN 0.500 nan 8.270 nan 0.000 0.433 18 L N 0.003 121.203 121.223 -0.038 0.000 2.056 18 L HA -0.126 4.128 4.340 -0.144 0.000 0.207 18 L C 2.597 179.605 176.870 0.229 0.000 1.078 18 L CA 1.036 55.879 54.840 0.005 0.000 0.749 18 L CB -0.311 41.627 42.059 -0.203 0.000 0.901 18 L HN 0.155 nan 8.230 nan 0.000 0.433 19 R N -0.313 120.262 120.500 0.124 0.000 2.092 19 R HA -0.098 4.156 4.340 -0.144 0.000 0.231 19 R C 0.632 177.008 176.300 0.127 0.000 1.119 19 R CA 0.381 56.558 56.100 0.129 0.000 0.970 19 R CB -0.421 29.926 30.300 0.078 0.000 0.864 19 R HN 0.221 nan 8.270 nan 0.000 0.440 20 D N 2.067 122.534 120.400 0.112 0.000 2.570 20 D HA -0.100 4.454 4.640 -0.144 0.000 0.243 20 D C 0.915 177.317 176.300 0.169 0.000 1.171 20 D CA 0.446 54.527 54.000 0.135 0.000 0.879 20 D CB 0.771 41.635 40.800 0.106 0.000 1.143 20 D HN 0.237 nan 8.370 nan 0.000 0.511 21 K N 3.502 124.003 120.400 0.168 0.000 2.209 21 K HA -0.216 4.018 4.320 -0.144 0.000 0.204 21 K C 1.139 177.758 176.600 0.030 0.000 1.048 21 K CA 1.111 57.435 56.287 0.062 0.000 0.940 21 K CB -0.298 32.189 32.500 -0.021 0.000 0.729 21 K HN 0.419 nan 8.250 nan 0.000 0.451 22 Y N 2.477 122.786 120.300 0.015 0.000 2.561 22 Y HA 0.032 4.490 4.550 -0.154 0.000 0.291 22 Y C 0.660 176.574 175.900 0.024 0.000 1.141 22 Y CA 0.379 58.487 58.100 0.013 0.000 1.303 22 Y CB -0.154 38.312 38.460 0.010 0.000 1.015 22 Y HN -0.082 nan 8.280 nan 0.000 0.547 23 T N 2.578 117.245 114.554 0.187 0.000 2.751 23 T HA 0.084 4.347 4.350 -0.144 0.000 0.290 23 T C -0.037 174.735 174.700 0.120 0.000 0.919 23 T CA -0.633 61.560 62.100 0.154 0.000 1.136 23 T CB -0.174 68.805 68.868 0.186 0.000 0.875 23 T HN 0.257 nan 8.240 nan 0.000 0.532 24 D N 2.181 122.635 120.400 0.090 0.000 2.369 24 D HA 0.026 4.580 4.640 -0.144 0.000 0.241 24 D C 1.487 177.828 176.300 0.068 0.000 1.271 24 D CA -0.574 53.456 54.000 0.051 0.000 0.942 24 D CB 0.576 41.401 40.800 0.042 0.000 1.129 24 D HN 0.567 nan 8.370 nan 0.000 0.476 25 Q N -0.274 119.537 119.800 0.018 0.000 2.124 25 Q HA -0.161 4.093 4.340 -0.144 0.000 0.202 25 Q C 1.941 177.978 176.000 0.062 0.000 0.977 25 Q CA 1.322 57.132 55.803 0.012 0.000 0.850 25 Q CB -0.454 28.259 28.738 -0.041 0.000 0.901 25 Q HN 0.658 nan 8.270 nan 0.000 0.429 26 I N 1.268 121.870 120.570 0.054 0.000 2.142 26 I HA -0.261 3.822 4.170 -0.144 0.000 0.240 26 I C 1.965 178.117 176.117 0.059 0.000 1.078 26 I CA 1.227 62.558 61.300 0.051 0.000 1.343 26 I CB -0.433 37.594 38.000 0.044 0.000 1.046 26 I HN 0.352 nan 8.210 nan 0.000 0.405 27 N N 0.359 119.102 118.700 0.072 0.000 2.331 27 N HA -0.158 4.496 4.740 -0.144 0.000 0.180 27 N C 1.775 177.327 175.510 0.069 0.000 1.019 27 N CA 1.134 54.221 53.050 0.062 0.000 0.881 27 N CB -0.267 38.259 38.487 0.064 0.000 0.972 27 N HN 0.263 nan 8.380 nan 0.000 0.435 28 F N 2.318 122.246 119.950 -0.036 0.000 2.113 28 F HA -0.046 4.485 4.527 0.006 0.000 0.297 28 F C 2.427 178.185 175.800 -0.070 0.000 1.103 28 F CA 1.270 59.239 58.000 -0.051 0.000 1.248 28 F CB 0.041 38.999 39.000 -0.071 0.000 0.999 28 F HN -0.130 nan 8.300 nan 0.000 0.475 29 R N 0.257 120.816 120.500 0.098 0.000 2.096 29 R HA -0.175 4.079 4.340 -0.144 0.000 0.235 29 R C 2.363 178.632 176.300 -0.052 0.000 1.127 29 R CA 1.535 57.628 56.100 -0.012 0.000 0.968 29 R CB -0.447 29.842 30.300 -0.019 0.000 0.861 29 R HN 0.268 nan 8.270 nan 0.000 0.440 30 K N 0.783 121.166 120.400 -0.029 0.000 2.032 30 K HA -0.166 4.068 4.320 -0.144 0.000 0.209 30 K C 1.607 178.168 176.600 -0.066 0.000 1.048 30 K CA 1.570 57.838 56.287 -0.031 0.000 0.927 30 K CB -0.026 32.468 32.500 -0.010 0.000 0.712 30 K HN 0.143 nan 8.250 nan 0.000 0.441 31 N N 0.864 119.496 118.700 -0.114 0.000 2.244 31 N HA -0.112 4.542 4.740 -0.144 0.000 0.183 31 N C 1.904 177.309 175.510 -0.175 0.000 1.016 31 N CA 0.808 53.772 53.050 -0.143 0.000 0.866 31 N CB -0.048 38.326 38.487 -0.188 0.000 0.980 31 N HN 0.244 nan 8.380 nan 0.000 0.430 32 L N 0.583 121.666 121.223 -0.234 0.000 2.093 32 L HA -0.102 4.152 4.340 -0.144 0.000 0.208 32 L C 2.205 179.024 176.870 -0.086 0.000 1.085 32 L CA 0.687 55.416 54.840 -0.185 0.000 0.755 32 L CB -0.272 41.678 42.059 -0.182 0.000 0.904 32 L HN -0.048 nan 8.230 nan 0.000 0.435 33 V N -0.204 119.672 119.914 -0.064 0.000 2.295 33 V HA -0.290 3.744 4.120 -0.144 0.000 0.246 33 V C 2.561 178.629 176.094 -0.042 0.000 1.049 33 V CA 1.712 63.991 62.300 -0.035 0.000 1.024 33 V CB -0.628 31.181 31.823 -0.023 0.000 0.648 33 V HN 0.420 nan 8.190 nan 0.000 0.447 34 R N -0.337 120.133 120.500 -0.050 0.000 2.091 34 R HA -0.128 4.126 4.340 -0.144 0.000 0.238 34 R C 2.288 178.564 176.300 -0.039 0.000 1.136 34 R CA 1.509 57.581 56.100 -0.046 0.000 0.959 34 R CB -0.447 29.829 30.300 -0.040 0.000 0.856 34 R HN 0.416 nan 8.270 nan 0.000 0.437 35 L N -0.547 120.652 121.223 -0.040 0.000 2.141 35 L HA -0.072 4.182 4.340 -0.144 0.000 0.209 35 L C 2.518 179.382 176.870 -0.010 0.000 1.094 35 L CA 1.158 55.988 54.840 -0.017 0.000 0.763 35 L CB -0.669 41.376 42.059 -0.024 0.000 0.908 35 L HN 0.395 nan 8.230 nan 0.000 0.437 36 G N -0.113 108.674 108.800 -0.021 0.000 2.418 36 G HA2 -0.236 3.638 3.960 -0.144 0.000 0.217 36 G HA3 -0.236 3.638 3.960 -0.144 0.000 0.217 36 G C 1.741 176.613 174.900 -0.046 0.000 1.158 36 G CA 0.415 45.505 45.100 -0.018 0.000 0.771 36 G HN 0.270 nan 8.290 nan 0.000 0.545 37 R N -0.177 120.287 120.500 -0.060 0.000 2.073 37 R HA 0.062 4.316 4.340 -0.144 0.000 0.234 37 R C 2.616 178.877 176.300 -0.066 0.000 1.134 37 R CA 1.184 57.228 56.100 -0.093 0.000 0.952 37 R CB -0.412 29.834 30.300 -0.090 0.000 0.850 37 R HN 0.366 nan 8.270 nan 0.000 0.433 38 I N 0.883 121.437 120.570 -0.026 0.000 2.179 38 I HA -0.295 3.789 4.170 -0.144 0.000 0.242 38 I C 2.187 178.357 176.117 0.089 0.000 1.088 38 I CA 1.351 62.673 61.300 0.038 0.000 1.357 38 I CB -0.225 37.797 38.000 0.037 0.000 1.051 38 I HN 0.159 nan 8.210 nan 0.000 0.409 39 L N 0.213 121.460 121.223 0.040 0.000 2.141 39 L HA -0.098 4.156 4.340 -0.144 0.000 0.209 39 L C 2.640 179.443 176.870 -0.112 0.000 1.094 39 L CA 1.274 56.122 54.840 0.013 0.000 0.763 39 L CB -1.050 41.027 42.059 0.030 0.000 0.908 39 L HN 0.317 nan 8.230 nan 0.000 0.437 40 G N -0.720 108.013 108.800 -0.112 0.000 2.418 40 G HA2 -0.347 3.527 3.960 -0.144 0.000 0.217 40 G HA3 -0.347 3.527 3.960 -0.144 0.000 0.217 40 G C 1.481 176.228 174.900 -0.254 0.000 1.158 40 G CA 0.705 45.661 45.100 -0.241 0.000 0.771 40 G HN 0.360 nan 8.290 nan 0.000 0.545 41 Y N 1.591 121.736 120.300 -0.258 0.000 2.145 41 Y HA -0.089 4.375 4.550 -0.144 0.000 0.286 41 Y C 2.750 178.592 175.900 -0.097 0.000 1.145 41 Y CA 2.018 60.011 58.100 -0.179 0.000 1.148 41 Y CB -0.031 38.356 38.460 -0.122 0.000 0.981 41 Y HN 0.171 nan 8.280 nan 0.000 0.507 42 E N 0.511 120.648 120.200 -0.106 0.000 2.077 42 E HA -0.198 4.066 4.350 -0.144 0.000 0.193 42 E C 2.403 178.901 176.600 -0.170 0.000 0.989 42 E CA 1.618 57.964 56.400 -0.090 0.000 0.800 42 E CB -0.406 29.435 29.700 0.235 0.000 0.746 42 E HN 0.615 nan 8.360 nan 0.000 0.452 43 I N 1.084 121.398 120.570 -0.426 0.000 2.179 43 I HA -0.241 3.843 4.170 -0.144 0.000 0.242 43 I C 2.325 178.247 176.117 -0.326 0.000 1.088 43 I CA 0.821 61.733 61.300 -0.647 0.000 1.357 43 I CB -0.216 37.267 38.000 -0.862 0.000 1.051 43 I HN -0.034 nan 8.210 nan 0.000 0.409 44 S N 0.992 116.601 115.700 -0.152 0.000 2.402 44 S HA -0.177 4.207 4.470 -0.144 0.000 0.233 44 S C 1.554 176.089 174.600 -0.109 0.000 1.030 44 S CA 1.301 59.467 58.200 -0.057 0.000 1.003 44 S CB -0.408 62.755 63.200 -0.062 0.000 0.813 44 S HN 0.457 nan 8.310 nan 0.000 0.477 45 N N 1.023 119.613 118.700 -0.183 0.000 2.521 45 N HA -0.012 4.642 4.740 -0.144 0.000 0.188 45 N C 1.417 176.935 175.510 0.015 0.000 1.146 45 N CA 1.148 54.129 53.050 -0.116 0.000 0.893 45 N CB -0.122 38.241 38.487 -0.207 0.000 0.975 45 N HN 0.683 nan 8.380 nan 0.000 0.451 46 T N -2.996 111.565 114.554 0.012 0.000 3.054 46 T HA 0.279 4.543 4.350 -0.144 0.000 0.255 46 T C 0.823 175.553 174.700 0.050 0.000 1.035 46 T CA -0.248 61.898 62.100 0.076 0.000 0.941 46 T CB 0.213 69.122 68.868 0.070 0.000 1.026 46 T HN -0.091 nan 8.240 nan 0.000 0.533 47 L N 1.989 123.227 121.223 0.025 0.000 2.453 47 L HA 0.376 4.630 4.340 -0.144 0.000 0.261 47 L C 0.336 177.258 176.870 0.087 0.000 1.179 47 L CA -0.800 54.056 54.840 0.027 0.000 0.813 47 L CB 0.358 42.411 42.059 -0.009 0.000 1.110 47 L HN 0.190 nan 8.230 nan 0.000 0.466 48 D N -0.029 120.394 120.400 0.038 0.000 2.357 48 D HA 0.301 4.855 4.640 -0.144 0.000 0.242 48 D C -0.895 175.443 176.300 0.064 0.000 1.153 48 D CA 0.389 54.377 54.000 -0.020 0.000 0.918 48 D CB 1.221 41.991 40.800 -0.050 0.000 1.181 48 D HN 0.328 nan 8.370 nan 0.000 0.435 49 Y N -2.389 117.915 120.300 0.005 0.000 2.571 49 Y HA 0.545 5.008 4.550 -0.144 0.000 0.341 49 Y C -0.771 175.132 175.900 0.006 0.000 1.076 49 Y CA -1.162 56.940 58.100 0.003 0.000 1.029 49 Y CB 1.051 39.513 38.460 0.003 0.000 1.308 49 Y HN 0.130 nan 8.280 nan 0.000 0.461 50 E N 2.608 122.934 120.200 0.210 0.000 2.207 50 E HA 0.523 4.787 4.350 -0.144 0.000 0.270 50 E C -1.001 175.708 176.600 0.182 0.000 0.927 50 E CA -1.008 55.467 56.400 0.125 0.000 0.799 50 E CB 2.683 32.421 29.700 0.063 0.000 1.172 50 E HN 0.603 nan 8.360 nan 0.000 0.404 51 I N 3.139 123.791 120.570 0.137 0.000 2.371 51 I HA 0.152 4.236 4.170 -0.144 0.000 0.290 51 I C 0.210 176.368 176.117 0.068 0.000 1.028 51 I CA -0.417 60.953 61.300 0.117 0.000 1.345 51 I CB 0.597 38.656 38.000 0.098 0.000 1.407 51 I HN 0.271 nan 8.210 nan 0.000 0.501 52 V N 2.564 122.511 119.914 0.054 0.000 3.164 52 V HA 0.637 4.671 4.120 -0.144 0.000 0.313 52 V C -0.774 175.336 176.094 0.026 0.000 1.188 52 V CA -0.770 61.551 62.300 0.035 0.000 1.058 52 V CB 2.008 33.850 31.823 0.031 0.000 1.110 52 V HN 0.788 nan 8.190 nan 0.000 0.453 53 E N 0.199 120.410 120.200 0.019 0.000 2.222 53 E HA 0.713 4.977 4.350 -0.144 0.000 0.267 53 E C -1.370 175.236 176.600 0.010 0.000 0.884 53 E CA -0.769 55.639 56.400 0.014 0.000 0.764 53 E CB 2.272 31.980 29.700 0.013 0.000 1.169 53 E HN 1.097 nan 8.360 nan 0.000 0.413 54 V N 0.451 120.369 119.914 0.008 0.000 2.962 54 V HA 0.593 4.626 4.120 -0.144 0.000 0.313 54 V C -0.718 175.379 176.094 0.004 0.000 1.099 54 V CA -0.970 61.333 62.300 0.005 0.000 0.971 54 V CB 1.787 33.612 31.823 0.004 0.000 1.028 54 V HN 0.793 nan 8.190 nan 0.000 0.430 55 E N 1.889 122.090 120.200 0.003 0.000 2.151 55 E HA 0.562 4.826 4.350 -0.144 0.000 0.275 55 E C -0.066 176.534 176.600 0.001 0.000 0.936 55 E CA -0.399 56.002 56.400 0.002 0.000 0.777 55 E CB 1.750 31.452 29.700 0.002 0.000 1.108 55 E HN 1.092 nan 8.360 nan 0.000 0.401 56 T N 1.037 115.591 114.554 0.000 0.000 2.847 56 T HA 0.298 4.562 4.350 -0.144 0.000 0.279 56 T C -1.821 172.879 174.700 -0.001 0.000 0.984 56 T CA -1.529 60.571 62.100 -0.001 0.000 0.988 56 T CB 1.155 70.023 68.868 -0.001 0.000 1.040 56 T HN 0.253 nan 8.240 nan 0.000 0.528 57 P HA 0.041 nan 4.420 nan 0.000 0.223 57 P C 1.209 178.508 177.300 -0.001 0.000 1.144 57 P CA 0.395 63.494 63.100 -0.001 0.000 0.783 57 P CB -0.009 31.690 31.700 -0.002 0.000 0.771 58 L N -1.950 119.272 121.223 -0.001 0.000 2.610 58 L HA 0.143 4.397 4.340 -0.144 0.000 0.232 58 L C 1.558 178.428 176.870 -0.000 0.000 1.149 58 L CA 1.496 56.336 54.840 -0.001 0.000 0.872 58 L CB -1.857 40.202 42.059 -0.001 0.000 0.992 58 L HN 0.186 nan 8.230 nan 0.000 0.447 59 G N 0.621 109.421 108.800 0.000 0.000 2.153 59 G HA2 -0.249 3.625 3.960 -0.144 0.000 0.252 59 G HA3 -0.249 3.625 3.960 -0.144 0.000 0.252 59 G C 0.352 175.252 174.900 0.001 0.000 0.994 59 G CA 0.480 45.580 45.100 0.001 0.000 0.698 59 G HN 0.349 nan 8.290 nan 0.000 0.521 60 V N -3.383 116.532 119.914 0.001 0.000 2.581 60 V HA 0.851 4.885 4.120 -0.144 0.000 0.303 60 V C 0.138 176.234 176.094 0.002 0.000 1.041 60 V CA -1.725 60.576 62.300 0.002 0.000 0.907 60 V CB 1.809 33.633 31.823 0.002 0.000 0.994 60 V HN 0.243 nan 8.190 nan 0.000 0.442 61 K N 1.809 122.211 120.400 0.003 0.000 2.110 61 K HA 0.744 4.978 4.320 -0.144 0.000 0.263 61 K C -0.349 176.254 176.600 0.005 0.000 0.975 61 K CA -0.349 55.940 56.287 0.004 0.000 0.895 61 K CB 1.839 34.343 32.500 0.005 0.000 1.060 61 K HN 0.962 nan 8.250 nan 0.000 0.448 62 T N 0.679 115.236 114.554 0.005 0.000 2.821 62 T HA 0.255 4.519 4.350 -0.144 0.000 0.306 62 T C -1.483 173.222 174.700 0.008 0.000 1.313 62 T CA -0.900 61.203 62.100 0.006 0.000 1.012 62 T CB 1.019 69.889 68.868 0.004 0.000 1.298 62 T HN 0.421 nan 8.240 nan 0.000 0.502 63 K N 1.153 121.559 120.400 0.010 0.000 2.270 63 K HA 0.577 4.811 4.320 -0.144 0.000 0.276 63 K C 0.360 176.966 176.600 0.009 0.000 1.023 63 K CA -0.430 55.866 56.287 0.014 0.000 0.955 63 K CB 0.970 33.482 32.500 0.020 0.000 0.975 63 K HN 0.674 nan 8.250 nan 0.000 0.471 64 G N 0.531 109.338 108.800 0.013 0.000 2.949 64 G HA2 0.589 4.463 3.960 -0.144 0.000 0.285 64 G HA3 0.589 4.463 3.960 -0.144 0.000 0.285 64 G C -1.444 173.461 174.900 0.008 0.000 1.395 64 G CA -0.536 44.565 45.100 0.002 0.000 0.901 64 G HN 0.363 nan 8.290 nan 0.000 0.519 65 V N 0.025 119.931 119.914 -0.013 0.000 2.735 65 V HA 0.632 4.666 4.120 -0.144 0.000 0.310 65 V C -1.380 174.720 176.094 0.010 0.000 1.061 65 V CA -0.501 61.790 62.300 -0.015 0.000 0.913 65 V CB 2.133 33.865 31.823 -0.151 0.000 1.005 65 V HN 0.811 nan 8.190 nan 0.000 0.428 66 D N 2.854 123.292 120.400 0.062 0.000 2.575 66 D HA 0.431 4.985 4.640 -0.144 0.000 0.250 66 D C -0.758 175.599 176.300 0.096 0.000 1.279 66 D CA -0.278 53.757 54.000 0.058 0.000 0.925 66 D CB 1.243 42.073 40.800 0.050 0.000 1.261 66 D HN 0.425 nan 8.370 nan 0.000 0.567 67 I N 4.169 124.784 120.570 0.076 0.000 2.241 67 I HA 0.084 4.168 4.170 -0.144 0.000 0.294 67 I C 1.775 177.926 176.117 0.057 0.000 1.145 67 I CA -0.200 61.156 61.300 0.094 0.000 1.261 67 I CB 0.955 39.001 38.000 0.076 0.000 1.475 67 I HN 0.465 nan 8.210 nan 0.000 0.533 68 T N 2.279 116.863 114.554 0.050 0.000 2.849 68 T HA -0.198 4.065 4.350 -0.144 0.000 0.270 68 T C 1.460 176.166 174.700 0.011 0.000 1.066 68 T CA 1.684 63.800 62.100 0.026 0.000 1.130 68 T CB -0.132 68.748 68.868 0.019 0.000 0.864 68 T HN 0.509 nan 8.240 nan 0.000 0.481 69 D N 0.783 121.187 120.400 0.006 0.000 2.265 69 D HA -0.052 4.502 4.640 -0.144 0.000 0.208 69 D C 1.921 178.194 176.300 -0.046 0.000 0.977 69 D CA 0.668 54.653 54.000 -0.026 0.000 0.871 69 D CB -0.143 40.636 40.800 -0.035 0.000 0.925 69 D HN 0.460 nan 8.370 nan 0.000 0.485 70 L N 0.767 121.989 121.223 -0.002 0.000 2.353 70 L HA -0.112 4.142 4.340 -0.144 0.000 0.220 70 L C 1.805 178.683 176.870 0.013 0.000 1.133 70 L CA 0.565 55.424 54.840 0.032 0.000 0.798 70 L CB -0.243 41.867 42.059 0.085 0.000 0.922 70 L HN -0.006 nan 8.230 nan 0.000 0.445 71 N N -0.004 118.694 118.700 -0.003 0.000 2.424 71 N HA -0.010 4.644 4.740 -0.144 0.000 0.178 71 N C 0.100 175.595 175.510 -0.025 0.000 1.060 71 N CA 0.506 53.552 53.050 -0.006 0.000 0.901 71 N CB 0.166 38.652 38.487 -0.002 0.000 0.979 71 N HN 0.365 nan 8.380 nan 0.000 0.451 72 N N 1.055 119.726 118.700 -0.049 0.000 2.904 72 N HA 0.344 4.998 4.740 -0.144 0.000 0.257 72 N C -0.817 174.630 175.510 -0.105 0.000 1.363 72 N CA -0.019 52.995 53.050 -0.061 0.000 0.856 72 N CB 1.372 39.831 38.487 -0.047 0.000 1.166 72 N HN 0.084 nan 8.380 nan 0.000 0.499 73 I N 0.417 120.916 120.570 -0.118 0.000 2.619 73 I HA 0.428 4.512 4.170 -0.144 0.000 0.292 73 I C -0.667 175.379 176.117 -0.119 0.000 1.100 73 I CA -1.068 60.122 61.300 -0.184 0.000 1.043 73 I CB 2.798 40.594 38.000 -0.340 0.000 1.239 73 I HN -0.185 nan 8.210 nan 0.000 0.420 74 V N 6.557 126.403 119.914 -0.113 0.000 2.483 74 V HA 0.475 4.508 4.120 -0.144 0.000 0.297 74 V C -0.204 175.851 176.094 -0.065 0.000 1.027 74 V CA -0.413 61.847 62.300 -0.067 0.000 0.855 74 V CB 1.994 33.788 31.823 -0.048 0.000 0.995 74 V HN 0.457 nan 8.190 nan 0.000 0.424 75 I N 5.803 126.350 120.570 -0.039 0.000 2.336 75 I HA 0.486 4.569 4.170 -0.144 0.000 0.292 75 I C -0.467 175.649 176.117 -0.001 0.000 0.991 75 I CA -0.355 60.934 61.300 -0.018 0.000 1.227 75 I CB 1.602 39.611 38.000 0.014 0.000 1.366 75 I HN 0.423 nan 8.210 nan 0.000 0.466 76 I N 5.611 126.183 120.570 0.003 0.000 2.355 76 I HA 0.213 4.296 4.170 -0.144 0.000 0.288 76 I C -0.087 176.044 176.117 0.024 0.000 0.999 76 I CA -0.401 60.903 61.300 0.006 0.000 1.163 76 I CB 1.313 39.309 38.000 -0.007 0.000 1.316 76 I HN 0.569 nan 8.210 nan 0.000 0.454 77 N N 7.237 125.957 118.700 0.034 0.000 2.415 77 N HA 0.345 4.999 4.740 -0.144 0.000 0.246 77 N C -0.577 174.964 175.510 0.051 0.000 1.078 77 N CA -0.419 52.663 53.050 0.054 0.000 0.942 77 N CB 0.628 39.155 38.487 0.068 0.000 1.140 77 N HN 0.489 nan 8.380 nan 0.000 0.501 78 I N 4.423 125.024 120.570 0.053 0.000 2.452 78 I HA 0.040 4.124 4.170 -0.144 0.000 0.287 78 I C 0.223 176.388 176.117 0.079 0.000 1.079 78 I CA -0.550 60.777 61.300 0.045 0.000 1.387 78 I CB 0.633 38.658 38.000 0.043 0.000 1.404 78 I HN 0.411 nan 8.210 nan 0.000 0.522 79 L N 7.940 129.212 121.223 0.082 0.000 2.562 79 L HA 0.047 4.301 4.340 -0.144 0.000 0.271 79 L C 0.782 177.747 176.870 0.158 0.000 1.167 79 L CA 0.638 55.556 54.840 0.130 0.000 0.917 79 L CB -0.060 42.097 42.059 0.164 0.000 1.187 79 L HN 0.708 nan 8.230 nan 0.000 0.482 80 R N 3.227 123.831 120.500 0.173 0.000 3.602 80 R HA 0.192 4.446 4.340 -0.144 0.000 0.030 80 R C -0.586 175.879 176.300 0.275 0.000 0.816 80 R CA 0.669 56.880 56.100 0.185 0.000 2.885 80 R CB -0.372 30.013 30.300 0.141 0.000 1.029 80 R HN 0.431 nan 8.270 nan 0.000 0.515 81 A N -0.216 122.759 122.820 0.259 0.000 2.602 81 A HA 0.700 4.934 4.320 -0.144 0.000 0.238 81 A C 0.443 178.164 177.584 0.228 0.000 0.863 81 A CA 0.354 52.571 52.037 0.300 0.000 1.148 81 A CB 0.432 19.550 19.000 0.195 0.000 1.227 81 A HN 0.472 nan 8.150 nan 0.000 0.460 82 A N -0.657 122.289 122.820 0.211 0.000 2.147 82 A HA 0.334 4.568 4.320 -0.144 0.000 0.211 82 A C 1.779 179.457 177.584 0.157 0.000 1.160 82 A CA 1.269 53.398 52.037 0.152 0.000 0.781 82 A CB -0.355 18.716 19.000 0.119 0.000 0.842 82 A HN 0.551 nan 8.150 nan 0.000 0.475 83 V N 1.068 121.116 119.914 0.223 0.000 2.278 83 V HA -0.224 3.809 4.120 -0.144 0.000 0.251 83 V C -0.153 176.040 176.094 0.164 0.000 1.062 83 V CA 2.874 65.299 62.300 0.208 0.000 1.038 83 V CB -1.300 30.702 31.823 0.298 0.000 0.646 83 V HN 0.410 nan 8.190 nan 0.000 0.447 84 P HA -0.083 nan 4.420 nan 0.000 0.217 84 P C 1.831 179.159 177.300 0.047 0.000 1.151 84 P CA 0.855 64.004 63.100 0.082 0.000 0.828 84 P CB -0.030 31.691 31.700 0.036 0.000 0.788 85 L N -0.485 120.770 121.223 0.053 0.000 2.056 85 L HA -0.106 4.148 4.340 -0.144 0.000 0.207 85 L C 2.116 179.012 176.870 0.042 0.000 1.078 85 L CA 1.841 56.702 54.840 0.036 0.000 0.749 85 L CB -1.124 40.965 42.059 0.050 0.000 0.901 85 L HN -0.194 nan 8.230 nan 0.000 0.433 86 V N -0.357 119.594 119.914 0.061 0.000 2.515 86 V HA -0.250 3.784 4.120 -0.144 0.000 0.250 86 V C 2.529 178.652 176.094 0.049 0.000 1.058 86 V CA 1.671 64.007 62.300 0.059 0.000 1.064 86 V CB -0.572 31.292 31.823 0.068 0.000 0.675 86 V HN 0.589 nan 8.190 nan 0.000 0.461 87 E N 0.607 120.836 120.200 0.048 0.000 2.085 87 E HA -0.209 4.055 4.350 -0.144 0.000 0.194 87 E C 2.267 178.872 176.600 0.009 0.000 0.994 87 E CA 1.592 58.012 56.400 0.034 0.000 0.801 87 E CB -0.427 29.297 29.700 0.039 0.000 0.743 87 E HN 0.570 nan 8.360 nan 0.000 0.453 88 G N 1.062 109.862 108.800 -0.000 0.000 2.402 88 G HA2 -0.219 3.655 3.960 -0.144 0.000 0.216 88 G HA3 -0.219 3.655 3.960 -0.144 0.000 0.216 88 G C 1.598 176.467 174.900 -0.052 0.000 1.162 88 G CA 0.641 45.723 45.100 -0.030 0.000 0.777 88 G HN 0.211 nan 8.290 nan 0.000 0.539 89 L N -0.368 120.847 121.223 -0.013 0.000 2.083 89 L HA 0.003 4.256 4.340 -0.144 0.000 0.209 89 L C 2.628 179.521 176.870 0.038 0.000 1.083 89 L CA 0.296 55.144 54.840 0.014 0.000 0.752 89 L CB -0.289 41.835 42.059 0.108 0.000 0.899 89 L HN 0.191 nan 8.230 nan 0.000 0.433 90 L N -0.400 120.848 121.223 0.043 0.000 2.201 90 L HA -0.126 4.128 4.340 -0.144 0.000 0.212 90 L C 2.406 179.271 176.870 -0.008 0.000 1.105 90 L CA 1.617 56.489 54.840 0.052 0.000 0.775 90 L CB -0.554 41.531 42.059 0.044 0.000 0.913 90 L HN 0.050 nan 8.230 nan 0.000 0.440 91 K N -0.389 119.978 120.400 -0.055 0.000 2.103 91 K HA 0.101 4.335 4.320 -0.144 0.000 0.204 91 K C 2.060 178.562 176.600 -0.163 0.000 1.052 91 K CA 1.179 57.416 56.287 -0.083 0.000 0.945 91 K CB -0.569 31.884 32.500 -0.078 0.000 0.722 91 K HN 0.386 nan 8.250 nan 0.000 0.443 92 A N 0.178 122.820 122.820 -0.297 0.000 1.968 92 A HA -0.005 4.229 4.320 -0.144 0.000 0.217 92 A C 0.664 177.795 177.584 -0.756 0.000 1.169 92 A CA 0.806 52.480 52.037 -0.606 0.000 0.638 92 A CB -0.185 18.259 19.000 -0.926 0.000 0.812 92 A HN 0.215 nan 8.150 nan 0.000 0.446 93 F N -1.330 118.583 119.950 -0.063 0.000 2.531 93 F HA 0.331 4.773 4.527 -0.143 0.000 0.333 93 F C -2.043 173.729 175.800 -0.047 0.000 1.292 93 F CA -1.807 56.153 58.000 -0.067 0.000 1.184 93 F CB 1.361 40.305 39.000 -0.093 0.000 1.426 93 F HN 0.023 nan 8.300 nan 0.000 0.559 94 P HA -0.188 nan 4.420 nan 0.000 0.217 94 P C 0.985 178.316 177.300 0.051 0.000 1.148 94 P CA 1.547 64.674 63.100 0.045 0.000 0.828 94 P CB 0.170 31.879 31.700 0.015 0.000 0.783 95 K N -1.017 119.421 120.400 0.063 0.000 2.487 95 K HA 0.221 4.455 4.320 -0.144 0.000 0.192 95 K C 0.870 177.487 176.600 0.029 0.000 1.027 95 K CA -0.206 56.105 56.287 0.038 0.000 1.054 95 K CB -0.045 32.474 32.500 0.031 0.000 0.824 95 K HN 0.092 nan 8.250 nan 0.000 0.510 96 A N 1.751 124.600 122.820 0.048 0.000 2.445 96 A HA 0.240 4.474 4.320 -0.144 0.000 0.242 96 A C -0.136 177.454 177.584 0.011 0.000 1.075 96 A CA -0.199 51.846 52.037 0.014 0.000 0.777 96 A CB 0.297 19.314 19.000 0.030 0.000 1.013 96 A HN 0.167 nan 8.150 nan 0.000 0.493 97 R N 0.369 120.864 120.500 -0.007 0.000 2.573 97 R HA 0.556 4.810 4.340 -0.144 0.000 0.272 97 R C -0.059 176.241 176.300 -0.000 0.000 1.009 97 R CA -0.286 55.813 56.100 -0.002 0.000 1.059 97 R CB 0.984 31.278 30.300 -0.009 0.000 1.112 97 R HN 0.832 nan 8.270 nan 0.000 0.517 98 Q N 0.375 120.180 119.800 0.008 0.000 2.372 98 Q HA 0.638 4.892 4.340 -0.144 0.000 0.273 98 Q C -1.085 174.923 176.000 0.013 0.000 1.078 98 Q CA -0.796 55.015 55.803 0.014 0.000 0.806 98 Q CB 2.227 30.981 28.738 0.027 0.000 1.332 98 Q HN 0.806 nan 8.270 nan 0.000 0.435 99 G N 0.673 109.479 108.800 0.010 0.000 2.714 99 G HA2 0.717 4.591 3.960 -0.144 0.000 0.292 99 G HA3 0.717 4.591 3.960 -0.144 0.000 0.292 99 G C -1.092 173.820 174.900 0.021 0.000 1.308 99 G CA -0.370 44.734 45.100 0.007 0.000 0.964 99 G HN 0.698 nan 8.290 nan 0.000 0.484 100 V N -2.026 117.903 119.914 0.024 0.000 2.962 100 V HA 0.892 4.926 4.120 -0.144 0.000 0.313 100 V C -0.716 175.377 176.094 -0.003 0.000 1.099 100 V CA -1.085 61.245 62.300 0.051 0.000 0.971 100 V CB 1.665 33.571 31.823 0.137 0.000 1.028 100 V HN 0.991 nan 8.190 nan 0.000 0.430 101 I N 1.503 122.065 120.570 -0.012 0.000 2.787 101 I HA 0.815 4.898 4.170 -0.144 0.000 0.294 101 I C -0.271 175.760 176.117 -0.143 0.000 1.365 101 I CA -0.198 61.041 61.300 -0.102 0.000 1.029 101 I CB 2.090 40.023 38.000 -0.111 0.000 1.313 101 I HN 1.132 nan 8.210 nan 0.000 0.431 102 G N 5.118 113.689 108.800 -0.381 0.000 2.542 102 G HA2 0.834 4.708 3.960 -0.144 0.000 0.311 102 G HA3 0.834 4.708 3.960 -0.144 0.000 0.311 102 G C -1.698 172.678 174.900 -0.873 0.000 1.298 102 G CA -0.435 44.245 45.100 -0.699 0.000 0.973 102 G HN 0.838 nan 8.290 nan 0.000 0.487 103 A N 0.773 123.428 122.820 -0.275 0.000 2.401 103 A HA 0.925 5.159 4.320 -0.144 0.000 0.310 103 A C -0.309 177.467 177.584 0.320 0.000 1.075 103 A CA -0.545 51.498 52.037 0.010 0.000 0.746 103 A CB 2.141 21.143 19.000 0.004 0.000 1.277 103 A HN 1.558 nan 8.150 nan 0.000 0.425 104 S N 0.359 116.281 115.700 0.370 0.000 2.607 104 S HA 0.661 5.045 4.470 -0.144 0.000 0.273 104 S C -0.672 174.067 174.600 0.232 0.000 1.148 104 S CA -0.707 57.669 58.200 0.295 0.000 0.833 104 S CB 1.204 64.567 63.200 0.272 0.000 1.130 104 S HN 0.773 nan 8.310 nan 0.000 0.470 105 R N 0.913 121.511 120.500 0.163 0.000 2.528 105 R HA 0.680 4.934 4.340 -0.144 0.000 0.271 105 R C -0.213 176.177 176.300 0.149 0.000 1.056 105 R CA -0.538 55.660 56.100 0.162 0.000 1.117 105 R CB 1.300 31.662 30.300 0.103 0.000 1.085 105 R HN 0.427 nan 8.270 nan 0.000 0.530 115 K N 2.082 122.320 120.400 -0.271 0.000 2.580 115 K HA 0.392 4.626 4.320 -0.144 0.000 0.258 115 K C -1.252 175.366 176.600 0.030 0.000 0.936 115 K CA -0.265 55.977 56.287 -0.075 0.000 0.852 115 K CB 1.038 33.505 32.500 -0.055 0.000 1.329 115 K HN -0.020 nan 8.250 nan 0.000 0.430 116 D N 4.344 124.771 120.400 0.044 0.000 2.563 116 D HA 0.070 4.624 4.640 -0.144 0.000 0.237 116 D C 0.065 176.392 176.300 0.045 0.000 1.282 116 D CA -0.414 53.626 54.000 0.067 0.000 0.816 116 D CB 0.070 40.911 40.800 0.069 0.000 1.066 116 D HN 0.555 nan 8.370 nan 0.000 0.501 117 M N 1.790 121.414 119.600 0.040 0.000 2.290 117 M HA -0.027 4.367 4.480 -0.144 0.000 0.356 117 M C -0.903 175.424 176.300 0.044 0.000 1.448 117 M CA 0.374 55.702 55.300 0.047 0.000 0.993 117 M CB 0.216 32.844 32.600 0.046 0.000 1.934 117 M HN -0.190 nan 8.290 nan 0.000 0.461 118 D N 4.040 124.472 120.400 0.054 0.000 2.425 118 D HA 0.300 4.854 4.640 -0.144 0.000 0.247 118 D C -0.300 176.009 176.300 0.014 0.000 1.147 118 D CA -0.017 53.983 54.000 -0.000 0.000 0.879 118 D CB 0.694 41.517 40.800 0.038 0.000 1.179 118 D HN 0.420 nan 8.370 nan 0.000 0.456 119 V N 0.046 119.875 119.914 -0.140 0.000 2.919 119 V HA 0.719 4.753 4.120 -0.144 0.000 0.316 119 V C -1.099 174.812 176.094 -0.305 0.000 1.077 119 V CA -0.753 61.524 62.300 -0.038 0.000 0.977 119 V CB 1.326 33.155 31.823 0.009 0.000 1.039 119 V HN 0.405 nan 8.190 nan 0.000 0.441 120 Y N 0.905 121.253 120.300 0.081 0.000 2.524 120 Y HA 0.628 5.092 4.550 -0.144 0.000 0.347 120 Y C 0.124 176.070 175.900 0.077 0.000 1.005 120 Y CA -1.019 57.124 58.100 0.072 0.000 1.025 120 Y CB 2.003 40.509 38.460 0.076 0.000 1.275 120 Y HN 0.603 nan 8.280 nan 0.000 0.460 121 I N 4.005 124.662 120.570 0.145 0.000 2.494 121 I HA -0.064 4.019 4.170 -0.144 0.000 0.289 121 I C 0.342 176.510 176.117 0.085 0.000 1.106 121 I CA 0.180 61.487 61.300 0.012 0.000 1.369 121 I CB 0.222 38.197 38.000 -0.040 0.000 1.410 121 I HN 0.765 nan 8.210 nan 0.000 0.523 122 Y N 5.991 126.367 120.300 0.128 0.000 2.503 122 Y HA 0.222 4.685 4.550 -0.145 0.000 0.278 122 Y C 0.059 176.077 175.900 0.198 0.000 1.111 122 Y CA -0.391 57.791 58.100 0.137 0.000 1.270 122 Y CB -0.220 38.312 38.460 0.121 0.000 1.063 122 Y HN 0.449 nan 8.280 nan 0.000 0.548 123 Y N 1.163 121.348 120.300 -0.191 0.000 2.519 123 Y HA 0.560 5.023 4.550 -0.145 0.000 0.336 123 Y C -1.520 174.293 175.900 -0.145 0.000 1.089 123 Y CA -2.218 55.840 58.100 -0.070 0.000 1.025 123 Y CB 1.631 40.126 38.460 0.057 0.000 1.318 123 Y HN -0.011 nan 8.280 nan 0.000 0.452 124 K N 4.960 124.776 120.400 -0.974 0.000 2.561 124 K HA 0.462 4.696 4.320 -0.144 0.000 0.254 124 K C -2.180 173.990 176.600 -0.717 0.000 0.942 124 K CA -0.802 55.096 56.287 -0.648 0.000 0.818 124 K CB 1.618 33.925 32.500 -0.322 0.000 1.306 124 K HN 0.686 nan 8.250 nan 0.000 0.435 125 K N 6.095 126.236 120.400 -0.432 0.000 2.764 125 K HA 0.366 4.600 4.320 -0.144 0.000 0.239 125 K C -1.622 174.914 176.600 -0.107 0.000 1.048 125 K CA -0.377 55.770 56.287 -0.232 0.000 1.057 125 K CB 0.620 33.052 32.500 -0.113 0.000 1.251 125 K HN 0.520 nan 8.250 nan 0.000 0.524 126 I N 4.981 125.493 120.570 -0.097 0.000 2.433 126 I HA 0.432 4.515 4.170 -0.144 0.000 0.292 126 I C -1.749 174.342 176.117 -0.044 0.000 1.001 126 I CA -2.292 58.972 61.300 -0.060 0.000 1.119 126 I CB 1.736 39.697 38.000 -0.065 0.000 1.289 126 I HN 0.505 nan 8.210 nan 0.000 0.438 127 P HA 0.073 nan 4.420 nan 0.000 0.272 127 P C -0.906 176.378 177.300 -0.026 0.000 1.230 127 P CA -0.328 62.758 63.100 -0.023 0.000 0.788 127 P CB 0.546 32.236 31.700 -0.016 0.000 0.949 128 D N 1.363 121.750 120.400 -0.023 0.000 2.531 128 D HA 0.047 4.601 4.640 -0.144 0.000 0.239 128 D C 0.411 176.696 176.300 -0.025 0.000 1.144 128 D CA 0.787 54.773 54.000 -0.023 0.000 0.869 128 D CB 0.456 41.245 40.800 -0.019 0.000 1.160 128 D HN 0.266 nan 8.370 nan 0.000 0.484 129 I N 2.948 123.502 120.570 -0.027 0.000 2.321 129 I HA 0.165 4.249 4.170 -0.144 0.000 0.291 129 I C 0.833 176.934 176.117 -0.026 0.000 0.998 129 I CA -0.622 60.661 61.300 -0.028 0.000 1.227 129 I CB 1.031 39.013 38.000 -0.030 0.000 1.368 129 I HN -0.040 nan 8.210 nan 0.000 0.466 130 R N 5.149 125.633 120.500 -0.026 0.000 2.248 130 R HA 0.461 4.715 4.340 -0.144 0.000 0.328 130 R C 0.080 176.364 176.300 -0.027 0.000 1.067 130 R CA -0.466 55.619 56.100 -0.025 0.000 0.924 130 R CB 0.972 31.258 30.300 -0.023 0.000 1.013 130 R HN 0.731 nan 8.270 nan 0.000 0.454 131 A N 3.188 125.991 122.820 -0.027 0.000 2.540 131 A HA 0.029 4.262 4.320 -0.144 0.000 0.239 131 A C 0.493 178.058 177.584 -0.032 0.000 1.061 131 A CA 0.051 52.069 52.037 -0.031 0.000 0.758 131 A CB 0.183 19.164 19.000 -0.031 0.000 0.991 131 A HN 0.844 nan 8.150 nan 0.000 0.502 132 K N -0.062 120.316 120.400 -0.037 0.000 3.495 132 K HA -0.195 4.039 4.320 -0.144 0.000 0.315 132 K C 0.772 177.356 176.600 -0.028 0.000 1.301 132 K CA 1.487 57.753 56.287 -0.035 0.000 0.985 132 K CB -2.288 30.192 32.500 -0.034 0.000 1.244 132 K HN 0.653 nan 8.250 nan 0.000 0.433 133 V N -0.349 119.550 119.914 -0.026 0.000 2.948 133 V HA 0.058 4.092 4.120 -0.144 0.000 0.234 133 V C 0.679 176.756 176.094 -0.028 0.000 1.205 133 V CA 0.349 62.634 62.300 -0.025 0.000 1.234 133 V CB 0.336 32.145 31.823 -0.023 0.000 1.020 133 V HN 0.089 nan 8.190 nan 0.000 0.491 134 D N 2.176 122.558 120.400 -0.031 0.000 2.382 134 D HA 0.169 4.723 4.640 -0.144 0.000 0.245 134 D C -0.382 175.899 176.300 -0.031 0.000 1.120 134 D CA 0.270 54.247 54.000 -0.039 0.000 0.890 134 D CB 0.455 41.232 40.800 -0.039 0.000 1.201 134 D HN 0.243 nan 8.370 nan 0.000 0.433 135 N N 1.260 119.929 118.700 -0.052 0.000 2.457 135 N HA 0.184 4.837 4.740 -0.144 0.000 0.250 135 N C -0.687 174.797 175.510 -0.043 0.000 0.982 135 N CA -0.359 52.680 53.050 -0.018 0.000 0.941 135 N CB 1.883 40.325 38.487 -0.074 0.000 1.120 135 N HN 0.080 nan 8.380 nan 0.000 0.505 136 V N 4.053 123.981 119.914 0.022 0.000 2.439 136 V HA 0.423 4.457 4.120 -0.144 0.000 0.282 136 V C 0.486 176.607 176.094 0.046 0.000 1.039 136 V CA -0.513 61.788 62.300 0.002 0.000 0.913 136 V CB 1.187 33.013 31.823 0.005 0.000 0.983 136 V HN 0.466 nan 8.190 nan 0.000 0.460 137 I N 6.123 126.682 120.570 -0.019 0.000 2.382 137 I HA 0.463 4.547 4.170 -0.144 0.000 0.286 137 I C -0.515 175.613 176.117 0.018 0.000 1.002 137 I CA -0.277 61.023 61.300 0.001 0.000 1.135 137 I CB 1.566 39.494 38.000 -0.121 0.000 1.288 137 I HN 0.423 nan 8.210 nan 0.000 0.448 138 I N 5.937 126.538 120.570 0.051 0.000 2.321 138 I HA 0.526 4.610 4.170 -0.144 0.000 0.291 138 I C 0.308 176.459 176.117 0.057 0.000 0.998 138 I CA -0.327 60.997 61.300 0.040 0.000 1.227 138 I CB 1.522 39.540 38.000 0.031 0.000 1.368 138 I HN 0.581 nan 8.210 nan 0.000 0.466 139 A N 5.283 128.135 122.820 0.053 0.000 2.304 139 A HA 0.695 4.929 4.320 -0.144 0.000 0.323 139 A C -0.910 176.716 177.584 0.070 0.000 1.195 139 A CA -0.325 51.751 52.037 0.065 0.000 0.826 139 A CB 0.979 20.017 19.000 0.063 0.000 1.184 139 A HN 0.684 nan 8.150 nan 0.000 0.496 140 D N 3.254 123.701 120.400 0.079 0.000 2.688 140 D HA 0.237 4.791 4.640 -0.144 0.000 0.210 140 D C -2.282 174.071 176.300 0.089 0.000 1.333 140 D CA -0.955 53.095 54.000 0.083 0.000 0.920 140 D CB 2.134 42.978 40.800 0.073 0.000 1.554 140 D HN 0.185 nan 8.370 nan 0.000 0.579 141 P HA -0.088 nan 4.420 nan 0.000 0.218 141 P C 0.362 177.720 177.300 0.098 0.000 1.146 141 P CA 0.845 64.002 63.100 0.096 0.000 0.813 141 P CB 0.350 32.121 31.700 0.118 0.000 0.778 142 M N -0.180 119.475 119.600 0.092 0.000 2.327 142 M HA 0.401 4.795 4.480 -0.144 0.000 0.298 142 M C -0.373 175.969 176.300 0.069 0.000 1.065 142 M CA -0.796 54.553 55.300 0.081 0.000 0.916 142 M CB 2.708 35.352 32.600 0.074 0.000 1.630 142 M HN -0.232 nan 8.290 nan 0.000 0.442 143 I N 1.830 122.443 120.570 0.071 0.000 2.420 143 I HA 0.474 4.558 4.170 -0.144 0.000 0.282 143 I C 0.533 176.697 176.117 0.077 0.000 1.019 143 I CA -0.222 61.119 61.300 0.070 0.000 1.130 143 I CB 1.695 39.738 38.000 0.071 0.000 1.262 143 I HN 0.881 nan 8.210 nan 0.000 0.454 144 A N 4.086 126.949 122.820 0.072 0.000 2.453 144 A HA 0.060 4.294 4.320 -0.144 0.000 0.225 144 A C 1.936 179.606 177.584 0.143 0.000 2.127 144 A CA 1.085 53.171 52.037 0.082 0.000 0.864 144 A CB -0.648 18.369 19.000 0.028 0.000 1.440 144 A HN 0.596 nan 8.150 nan 0.000 0.566 145 T N -3.433 111.195 114.554 0.123 0.000 3.088 145 T HA 0.367 4.630 4.350 -0.144 0.000 0.259 145 T C 1.113 175.958 174.700 0.242 0.000 1.122 145 T CA 1.425 63.652 62.100 0.212 0.000 1.095 145 T CB 0.140 69.072 68.868 0.107 0.000 0.930 145 T HN 2.055 nan 8.240 nan 0.000 0.508 146 A N 0.233 123.133 122.820 0.133 0.000 3.396 146 A HA -0.240 3.994 4.320 -0.144 0.000 0.267 146 A C 1.882 179.505 177.584 0.065 0.000 1.139 146 A CA 1.326 53.413 52.037 0.082 0.000 1.115 146 A CB -2.600 16.429 19.000 0.049 0.000 1.133 146 A HN 0.593 nan 8.150 nan 0.000 0.920 147 S N -0.724 115.019 115.700 0.072 0.000 2.370 147 S HA -0.155 4.229 4.470 -0.144 0.000 0.226 147 S C 1.929 176.543 174.600 0.022 0.000 1.033 147 S CA 2.139 60.365 58.200 0.043 0.000 1.011 147 S CB -0.427 62.798 63.200 0.041 0.000 0.852 147 S HN 0.862 nan 8.310 nan 0.000 0.457 148 T N 2.014 116.586 114.554 0.030 0.000 2.674 148 T HA -0.073 4.191 4.350 -0.144 0.000 0.265 148 T C 1.870 176.579 174.700 0.015 0.000 1.039 148 T CA 1.562 63.676 62.100 0.022 0.000 1.150 148 T CB -0.345 68.544 68.868 0.036 0.000 0.864 148 T HN 0.239 nan 8.240 nan 0.000 0.427 149 M N 0.990 120.606 119.600 0.026 0.000 2.108 149 M HA 0.049 4.443 4.480 -0.144 0.000 0.261 149 M C 1.884 178.195 176.300 0.019 0.000 1.066 149 M CA 1.471 56.784 55.300 0.022 0.000 1.107 149 M CB -0.792 31.828 32.600 0.033 0.000 1.356 149 M HN 0.181 nan 8.290 nan 0.000 0.406 150 L N -0.574 120.672 121.223 0.039 0.000 2.083 150 L HA -0.207 4.047 4.340 -0.144 0.000 0.209 150 L C 2.424 179.320 176.870 0.043 0.000 1.083 150 L CA 1.320 56.205 54.840 0.074 0.000 0.752 150 L CB -0.831 41.270 42.059 0.071 0.000 0.899 150 L HN 0.259 nan 8.230 nan 0.000 0.433 151 K N 0.290 120.690 120.400 0.000 0.000 2.057 151 K HA -0.122 4.112 4.320 -0.144 0.000 0.207 151 K C 1.801 178.382 176.600 -0.031 0.000 1.049 151 K CA 1.563 57.830 56.287 -0.033 0.000 0.931 151 K CB -0.494 31.966 32.500 -0.067 0.000 0.714 151 K HN 0.051 nan 8.250 nan 0.000 0.440 152 V N 1.036 120.931 119.914 -0.032 0.000 2.358 152 V HA -0.187 3.847 4.120 -0.144 0.000 0.246 152 V C 2.327 178.387 176.094 -0.056 0.000 1.047 152 V CA 1.638 63.912 62.300 -0.044 0.000 1.035 152 V CB -0.400 31.401 31.823 -0.037 0.000 0.658 152 V HN 0.271 nan 8.190 nan 0.000 0.452 153 L N -0.025 121.155 121.223 -0.071 0.000 2.083 153 L HA -0.229 4.024 4.340 -0.144 0.000 0.209 153 L C 2.607 179.393 176.870 -0.140 0.000 1.083 153 L CA 1.992 56.730 54.840 -0.170 0.000 0.752 153 L CB -0.549 41.331 42.059 -0.299 0.000 0.899 153 L HN 0.460 nan 8.230 nan 0.000 0.433 154 E N 0.263 120.450 120.200 -0.021 0.000 2.097 154 E HA -0.317 3.947 4.350 -0.144 0.000 0.196 154 E C 2.004 178.606 176.600 0.003 0.000 1.000 154 E CA 1.731 58.157 56.400 0.043 0.000 0.804 154 E CB 0.126 29.855 29.700 0.048 0.000 0.740 154 E HN 0.374 nan 8.360 nan 0.000 0.454 155 E N -0.113 120.073 120.200 -0.023 0.000 2.028 155 E HA -0.117 4.147 4.350 -0.144 0.000 0.190 155 E C 2.036 178.615 176.600 -0.036 0.000 0.984 155 E CA 1.416 57.798 56.400 -0.029 0.000 0.800 155 E CB -0.182 29.493 29.700 -0.041 0.000 0.758 155 E HN 0.169 nan 8.360 nan 0.000 0.448 156 V N 1.004 120.886 119.914 -0.053 0.000 2.343 156 V HA -0.259 3.775 4.120 -0.144 0.000 0.247 156 V C 2.570 178.636 176.094 -0.047 0.000 1.051 156 V CA 1.730 63.998 62.300 -0.053 0.000 1.036 156 V CB -0.883 30.903 31.823 -0.061 0.000 0.654 156 V HN 0.448 nan 8.190 nan 0.000 0.451 157 V N -1.388 118.488 119.914 -0.063 0.000 2.688 157 V HA -0.262 3.772 4.120 -0.144 0.000 0.256 157 V C 2.198 178.288 176.094 -0.007 0.000 1.084 157 V CA 1.941 64.226 62.300 -0.025 0.000 1.103 157 V CB -1.086 30.740 31.823 0.004 0.000 0.688 157 V HN 0.519 nan 8.190 nan 0.000 0.480 158 K N 1.412 121.809 120.400 -0.006 0.000 2.148 158 K HA 0.087 4.321 4.320 -0.144 0.000 0.204 158 K C 2.271 178.860 176.600 -0.018 0.000 1.050 158 K CA 1.407 57.691 56.287 -0.005 0.000 0.942 158 K CB -0.463 32.035 32.500 -0.003 0.000 0.724 158 K HN 0.588 nan 8.250 nan 0.000 0.446 159 A N 1.464 124.270 122.820 -0.024 0.000 2.209 159 A HA -0.142 4.091 4.320 -0.144 0.000 0.212 159 A C 0.594 178.158 177.584 -0.034 0.000 1.158 159 A CA 0.548 52.568 52.037 -0.028 0.000 0.742 159 A CB -0.775 18.207 19.000 -0.029 0.000 0.790 159 A HN 0.631 nan 8.150 nan 0.000 0.472 160 N N -0.939 117.735 118.700 -0.043 0.000 2.714 160 N HA -0.124 4.530 4.740 -0.144 0.000 0.252 160 N C -2.341 173.133 175.510 -0.061 0.000 1.014 160 N CA 0.260 53.271 53.050 -0.064 0.000 0.735 160 N CB -0.604 37.847 38.487 -0.059 0.000 0.924 160 N HN 0.357 nan 8.380 nan 0.000 0.540 161 P HA -0.039 nan 4.420 nan 0.000 0.272 161 P C 0.502 177.780 177.300 -0.037 0.000 1.240 161 P CA -0.071 63.009 63.100 -0.033 0.000 0.791 161 P CB 0.787 32.477 31.700 -0.015 0.000 0.978 162 K N 0.985 121.371 120.400 -0.023 0.000 2.026 162 K HA -0.109 4.125 4.320 -0.144 0.000 0.208 162 K C 0.655 177.261 176.600 0.010 0.000 1.048 162 K CA 1.313 57.591 56.287 -0.016 0.000 0.929 162 K CB 0.159 32.654 32.500 -0.009 0.000 0.713 162 K HN 0.408 nan 8.250 nan 0.000 0.439 163 R N -0.468 120.054 120.500 0.037 0.000 2.739 163 R HA 0.459 4.713 4.340 -0.144 0.000 0.271 163 R C -1.211 175.143 176.300 0.089 0.000 1.010 163 R CA -0.737 55.408 56.100 0.074 0.000 0.897 163 R CB 1.868 32.187 30.300 0.033 0.000 1.236 163 R HN 0.011 nan 8.270 nan 0.000 0.466 164 I N 2.124 122.756 120.570 0.103 0.000 2.447 164 I HA 0.366 4.449 4.170 -0.144 0.000 0.287 164 I C -1.256 174.888 176.117 0.045 0.000 1.023 164 I CA -0.702 60.660 61.300 0.103 0.000 1.083 164 I CB 1.435 39.502 38.000 0.111 0.000 1.245 164 I HN 0.423 nan 8.210 nan 0.000 0.434 165 Y N 6.055 126.402 120.300 0.078 0.000 2.409 165 Y HA 0.612 5.076 4.550 -0.144 0.000 0.339 165 Y C -0.052 175.895 175.900 0.078 0.000 1.033 165 Y CA -0.657 57.506 58.100 0.105 0.000 1.094 165 Y CB 1.984 40.407 38.460 -0.063 0.000 1.210 165 Y HN 0.312 nan 8.280 nan 0.000 0.456 166 I N 3.106 123.853 120.570 0.295 0.000 2.433 166 I HA 0.425 4.509 4.170 -0.144 0.000 0.292 166 I C -1.178 175.083 176.117 0.241 0.000 1.001 166 I CA -0.974 60.446 61.300 0.199 0.000 1.119 166 I CB 1.706 39.794 38.000 0.147 0.000 1.289 166 I HN 0.218 nan 8.210 nan 0.000 0.438 167 V N 5.590 125.601 119.914 0.162 0.000 2.350 167 V HA 0.479 4.513 4.120 -0.144 0.000 0.285 167 V C -0.109 176.064 176.094 0.131 0.000 1.014 167 V CA -0.245 62.147 62.300 0.153 0.000 0.831 167 V CB 1.525 33.396 31.823 0.080 0.000 1.000 167 V HN 0.882 nan 8.190 nan 0.000 0.433 168 S N 5.297 121.087 115.700 0.150 0.000 2.627 168 S HA 0.677 5.061 4.470 -0.144 0.000 0.283 168 S C 0.176 174.844 174.600 0.113 0.000 1.127 168 S CA -0.832 57.438 58.200 0.118 0.000 0.863 168 S CB 2.149 65.416 63.200 0.112 0.000 1.121 168 S HN 0.219 nan 8.310 nan 0.000 0.479 169 I N 0.202 120.826 120.570 0.090 0.000 2.685 169 I HA 0.399 4.482 4.170 -0.144 0.000 0.251 169 I C 0.439 176.603 176.117 0.079 0.000 1.102 169 I CA 0.673 62.017 61.300 0.074 0.000 1.442 169 I CB -0.650 37.376 38.000 0.043 0.000 1.194 169 I HN 0.596 nan 8.210 nan 0.000 0.448 170 I N 0.434 121.054 120.570 0.083 0.000 2.466 170 I HA 0.282 4.366 4.170 -0.144 0.000 0.289 170 I C -0.495 175.671 176.117 0.082 0.000 1.026 170 I CA -0.118 61.230 61.300 0.081 0.000 1.078 170 I CB 1.997 40.047 38.000 0.084 0.000 1.249 170 I HN -0.094 nan 8.210 nan 0.000 0.429 171 S N 3.072 118.819 115.700 0.077 0.000 2.536 171 S HA 0.519 4.902 4.470 -0.144 0.000 0.298 171 S C -0.247 174.398 174.600 0.074 0.000 1.083 171 S CA -0.738 57.507 58.200 0.075 0.000 0.995 171 S CB 2.042 65.283 63.200 0.069 0.000 1.058 171 S HN 0.725 nan 8.310 nan 0.000 0.488 172 S N 1.200 116.952 115.700 0.087 0.000 2.610 172 S HA 0.336 4.719 4.470 -0.144 0.000 0.273 172 S C 0.776 175.432 174.600 0.094 0.000 1.274 172 S CA -0.640 57.620 58.200 0.100 0.000 1.023 172 S CB 0.727 64.009 63.200 0.137 0.000 0.962 172 S HN 0.740 nan 8.310 nan 0.000 0.523 173 E N 0.199 120.454 120.200 0.091 0.000 2.085 173 E HA -0.196 4.068 4.350 -0.144 0.000 0.194 173 E C 1.484 178.131 176.600 0.078 0.000 0.994 173 E CA 1.601 58.042 56.400 0.068 0.000 0.801 173 E CB -0.345 29.393 29.700 0.065 0.000 0.743 173 E HN 0.839 nan 8.360 nan 0.000 0.453 174 Y N 0.922 121.227 120.300 0.008 0.000 2.128 174 Y HA -0.210 4.252 4.550 -0.145 0.000 0.284 174 Y C 2.294 178.196 175.900 0.003 0.000 1.154 174 Y CA 2.009 60.111 58.100 0.004 0.000 1.149 174 Y CB -0.685 37.780 38.460 0.008 0.000 0.976 174 Y HN -0.005 nan 8.280 nan 0.000 0.505 175 G N -0.693 108.144 108.800 0.061 0.000 2.402 175 G HA2 -0.211 3.663 3.960 -0.144 0.000 0.216 175 G HA3 -0.211 3.663 3.960 -0.144 0.000 0.216 175 G C 1.712 176.567 174.900 -0.076 0.000 1.162 175 G CA 1.225 46.310 45.100 -0.025 0.000 0.777 175 G HN 0.379 nan 8.290 nan 0.000 0.539 176 V N 1.617 121.510 119.914 -0.036 0.000 2.295 176 V HA -0.247 3.787 4.120 -0.144 0.000 0.246 176 V C 2.698 178.739 176.094 -0.089 0.000 1.049 176 V CA 2.038 64.314 62.300 -0.041 0.000 1.024 176 V CB -0.463 31.349 31.823 -0.018 0.000 0.648 176 V HN 0.524 nan 8.190 nan 0.000 0.447 177 N N 0.385 119.014 118.700 -0.119 0.000 2.120 177 N HA -0.228 4.426 4.740 -0.144 0.000 0.188 177 N C 2.007 177.398 175.510 -0.198 0.000 1.024 177 N CA 1.885 54.848 53.050 -0.145 0.000 0.852 177 N CB -0.068 38.338 38.487 -0.136 0.000 1.003 177 N HN 0.510 nan 8.380 nan 0.000 0.424 178 K N 0.473 120.695 120.400 -0.298 0.000 2.057 178 K HA -0.035 4.199 4.320 -0.144 0.000 0.207 178 K C 2.247 178.736 176.600 -0.184 0.000 1.049 178 K CA 0.965 57.069 56.287 -0.305 0.000 0.931 178 K CB -0.005 32.218 32.500 -0.462 0.000 0.714 178 K HN 0.176 nan 8.250 nan 0.000 0.440 179 I N 0.803 121.298 120.570 -0.125 0.000 2.193 179 I HA -0.260 3.824 4.170 -0.144 0.000 0.240 179 I C 2.005 178.082 176.117 -0.068 0.000 1.084 179 I CA 1.044 62.319 61.300 -0.043 0.000 1.365 179 I CB -0.113 37.883 38.000 -0.008 0.000 1.064 179 I HN 0.153 nan 8.210 nan 0.000 0.410 180 L N -0.250 120.912 121.223 -0.101 0.000 2.376 180 L HA -0.099 4.155 4.340 -0.144 0.000 0.219 180 L C 2.431 179.211 176.870 -0.151 0.000 1.133 180 L CA 0.603 55.366 54.840 -0.129 0.000 0.816 180 L CB -0.392 41.598 42.059 -0.115 0.000 0.933 180 L HN 0.172 nan 8.230 nan 0.000 0.449 181 S N -0.374 115.232 115.700 -0.156 0.000 2.406 181 S HA -0.123 4.261 4.470 -0.144 0.000 0.224 181 S C 1.974 176.451 174.600 -0.203 0.000 1.030 181 S CA 0.903 59.008 58.200 -0.157 0.000 0.958 181 S CB 0.119 63.230 63.200 -0.148 0.000 0.811 181 S HN 0.321 nan 8.310 nan 0.000 0.489 182 K N 0.075 120.307 120.400 -0.280 0.000 2.076 182 K HA 0.004 4.238 4.320 -0.144 0.000 0.204 182 K C -0.511 175.698 176.600 -0.651 0.000 1.051 182 K CA 0.914 56.908 56.287 -0.487 0.000 0.949 182 K CB 0.098 32.222 32.500 -0.627 0.000 0.726 182 K HN 0.358 nan 8.250 nan 0.000 0.443 183 Y N 0.712 120.839 120.300 -0.288 0.000 2.748 183 Y HA 0.258 4.721 4.550 -0.144 0.000 0.359 183 Y C -1.987 173.490 175.900 -0.703 0.000 1.030 183 Y CA -2.117 55.600 58.100 -0.637 0.000 1.169 183 Y CB 1.560 39.543 38.460 -0.796 0.000 1.127 183 Y HN 0.124 nan 8.280 nan 0.000 0.644 184 P HA -0.190 nan 4.420 nan 0.000 0.228 184 P C 0.943 178.123 177.300 -0.200 0.000 1.151 184 P CA 1.231 64.211 63.100 -0.201 0.000 0.770 184 P CB -0.120 31.532 31.700 -0.080 0.000 0.786 185 F N -1.536 118.388 119.950 -0.044 0.000 2.743 185 F HA 0.287 4.729 4.527 -0.143 0.000 0.297 185 F C 1.085 176.781 175.800 -0.174 0.000 1.131 185 F CA -1.003 56.933 58.000 -0.107 0.000 1.426 185 F CB -1.324 37.655 39.000 -0.035 0.000 1.116 185 F HN -0.310 nan 8.300 nan 0.000 0.583 186 I N 1.052 121.356 120.570 -0.443 0.000 2.634 186 I HA -0.053 4.031 4.170 -0.144 0.000 0.284 186 I C -0.683 175.322 176.117 -0.187 0.000 1.124 186 I CA -0.236 60.929 61.300 -0.224 0.000 1.417 186 I CB 0.384 38.224 38.000 -0.267 0.000 1.396 186 I HN -0.017 nan 8.210 nan 0.000 0.571 187 Y N 6.524 126.758 120.300 -0.109 0.000 2.518 187 Y HA 0.343 4.806 4.550 -0.145 0.000 0.344 187 Y C 0.061 176.083 175.900 0.204 0.000 0.982 187 Y CA -0.283 57.822 58.100 0.008 0.000 1.234 187 Y CB 0.810 39.083 38.460 -0.313 0.000 1.114 187 Y HN 0.389 nan 8.280 nan 0.000 0.515 188 L N 5.106 126.499 121.223 0.282 0.000 2.255 188 L HA 0.468 4.722 4.340 -0.144 0.000 0.289 188 L C -1.412 175.627 176.870 0.280 0.000 1.046 188 L CA -0.397 54.601 54.840 0.264 0.000 0.816 188 L CB 0.138 42.263 42.059 0.110 0.000 1.197 188 L HN 0.410 nan 8.230 nan 0.000 0.427 189 F N 3.293 123.370 119.950 0.211 0.000 2.436 189 F HA 0.587 5.025 4.527 -0.149 0.000 0.340 189 F C 0.500 176.387 175.800 0.144 0.000 1.113 189 F CA -0.242 57.880 58.000 0.202 0.000 1.022 189 F CB 2.069 41.167 39.000 0.163 0.000 1.128 189 F HN 0.311 nan 8.300 nan 0.000 0.466 190 T N 1.988 116.692 114.554 0.249 0.000 2.853 190 T HA 0.423 4.687 4.350 -0.144 0.000 0.311 190 T C 0.159 174.945 174.700 0.143 0.000 1.307 190 T CA -0.480 61.724 62.100 0.173 0.000 1.019 190 T CB 1.431 70.371 68.868 0.120 0.000 1.264 190 T HN 0.202 nan 8.240 nan 0.000 0.497 191 V N 1.450 121.433 119.914 0.115 0.000 2.599 191 V HA 0.553 4.587 4.120 -0.144 0.000 0.245 191 V C 1.061 177.198 176.094 0.072 0.000 1.046 191 V CA 1.287 63.644 62.300 0.094 0.000 1.065 191 V CB -0.078 31.791 31.823 0.077 0.000 0.703 191 V HN 0.980 nan 8.190 nan 0.000 0.464 192 A N -0.491 122.369 122.820 0.067 0.000 2.572 192 A HA 0.790 5.024 4.320 -0.144 0.000 0.295 192 A C -1.242 176.375 177.584 0.056 0.000 1.072 192 A CA -0.439 51.631 52.037 0.055 0.000 0.691 192 A CB 1.546 20.576 19.000 0.051 0.000 1.291 192 A HN 0.147 nan 8.150 nan 0.000 0.404 193 I N 2.161 122.759 120.570 0.046 0.000 2.390 193 I HA 0.254 4.338 4.170 -0.144 0.000 0.283 193 I C -1.071 175.074 176.117 0.047 0.000 1.016 193 I CA -0.583 60.744 61.300 0.046 0.000 1.151 193 I CB 1.561 39.581 38.000 0.033 0.000 1.293 193 I HN 0.522 nan 8.210 nan 0.000 0.458 194 D N 8.568 129.001 120.400 0.056 0.000 2.304 194 D HA 0.193 4.747 4.640 -0.144 0.000 0.247 194 D C -1.289 175.045 176.300 0.056 0.000 1.089 194 D CA -1.797 52.237 54.000 0.055 0.000 0.910 194 D CB 1.340 42.178 40.800 0.063 0.000 1.199 194 D HN 0.272 nan 8.370 nan 0.000 0.426 195 P HA -0.105 nan 4.420 nan 0.000 0.217 195 P C -0.011 177.320 177.300 0.052 0.000 1.151 195 P CA 1.174 64.302 63.100 0.048 0.000 0.828 195 P CB 0.586 32.308 31.700 0.036 0.000 0.788 196 E N -0.940 119.290 120.200 0.049 0.000 2.445 196 E HA 0.639 4.903 4.350 -0.144 0.000 0.273 196 E C -1.141 175.486 176.600 0.044 0.000 0.961 196 E CA -1.148 55.276 56.400 0.040 0.000 0.807 196 E CB 1.341 31.057 29.700 0.026 0.000 1.362 196 E HN -0.118 nan 8.360 nan 0.000 0.453 197 L N 1.917 123.154 121.223 0.023 0.000 2.386 197 L HA 0.416 4.670 4.340 -0.144 0.000 0.271 197 L C -0.246 176.641 176.870 0.030 0.000 0.993 197 L CA -1.241 53.618 54.840 0.032 0.000 0.819 197 L CB 1.656 43.709 42.059 -0.010 0.000 1.294 197 L HN 0.656 nan 8.230 nan 0.000 0.414 198 N N 1.848 120.590 118.700 0.069 0.000 2.366 198 N HA 0.015 4.669 4.740 -0.144 0.000 0.277 198 N C 0.688 176.227 175.510 0.049 0.000 1.275 198 N CA -0.428 52.653 53.050 0.053 0.000 0.964 198 N CB 0.069 38.589 38.487 0.055 0.000 1.167 198 N HN 0.661 nan 8.380 nan 0.000 0.568 199 N N -0.396 118.326 118.700 0.035 0.000 2.364 199 N HA -0.171 4.483 4.740 -0.144 0.000 0.183 199 N C 0.132 175.675 175.510 0.056 0.000 1.022 199 N CA 1.098 54.165 53.050 0.029 0.000 0.883 199 N CB -0.145 38.352 38.487 0.017 0.000 0.965 199 N HN 0.451 nan 8.380 nan 0.000 0.438 200 K N -0.415 120.054 120.400 0.115 0.000 2.387 200 K HA 0.189 4.423 4.320 -0.144 0.000 0.198 200 K C 0.896 177.600 176.600 0.173 0.000 1.022 200 K CA 0.401 56.793 56.287 0.175 0.000 1.128 200 K CB 0.114 32.780 32.500 0.277 0.000 0.853 200 K HN 0.421 nan 8.250 nan 0.000 0.523 201 G N 1.003 109.873 108.800 0.116 0.000 2.157 201 G HA2 -0.287 3.587 3.960 -0.144 0.000 0.248 201 G HA3 -0.287 3.587 3.960 -0.144 0.000 0.248 201 G C -0.271 174.637 174.900 0.013 0.000 0.979 201 G CA -0.150 44.969 45.100 0.032 0.000 0.650 201 G HN 0.240 nan 8.290 nan 0.000 0.529 202 Y N 0.248 120.556 120.300 0.012 0.000 2.304 202 Y HA 0.580 5.041 4.550 -0.148 0.000 0.327 202 Y C 1.515 177.429 175.900 0.023 0.000 1.209 202 Y CA -0.634 57.478 58.100 0.021 0.000 1.299 202 Y CB 0.614 39.083 38.460 0.015 0.000 1.249 202 Y HN 0.149 nan 8.280 nan 0.000 0.519 203 I N 4.450 125.124 120.570 0.174 0.000 2.474 203 I HA 0.138 4.222 4.170 -0.144 0.000 0.287 203 I C -0.569 175.625 176.117 0.128 0.000 1.048 203 I CA -0.032 61.342 61.300 0.123 0.000 1.383 203 I CB 0.410 38.471 38.000 0.101 0.000 1.412 203 I HN 0.304 nan 8.210 nan 0.000 0.531 204 L N 7.981 129.259 121.223 0.092 0.000 2.341 204 L HA 0.353 4.606 4.340 -0.144 0.000 0.278 204 L C -1.830 175.076 176.870 0.059 0.000 1.005 204 L CA -1.446 53.437 54.840 0.070 0.000 0.818 204 L CB 1.935 44.025 42.059 0.052 0.000 1.259 204 L HN 0.328 nan 8.230 nan 0.000 0.418 205 P HA -0.046 nan 4.420 nan 0.000 0.221 205 P C 0.946 178.290 177.300 0.073 0.000 1.150 205 P CA 0.944 64.077 63.100 0.055 0.000 0.800 205 P CB 0.261 31.990 31.700 0.047 0.000 0.787 206 G N 0.530 109.381 108.800 0.085 0.000 2.581 206 G HA2 -0.200 3.674 3.960 -0.144 0.000 0.291 206 G HA3 -0.200 3.674 3.960 -0.144 0.000 0.291 206 G C 0.004 174.973 174.900 0.114 0.000 1.277 206 G CA 0.541 45.705 45.100 0.107 0.000 0.959 206 G HN 0.410 nan 8.290 nan 0.000 0.554 207 L N -2.790 118.517 121.223 0.141 0.000 3.759 207 L HA 0.690 4.944 4.340 -0.144 0.000 0.355 207 L C 1.049 177.997 176.870 0.129 0.000 1.271 207 L CA 0.887 55.819 54.840 0.154 0.000 1.142 207 L CB 0.122 42.319 42.059 0.229 0.000 1.474 207 L HN 2.775 nan 8.230 nan 0.000 0.624 208 G N 0.171 109.065 108.800 0.158 0.000 2.615 208 G HA2 -0.175 3.699 3.960 -0.144 0.000 0.218 208 G HA3 -0.175 3.699 3.960 -0.144 0.000 0.218 208 G C -1.185 173.850 174.900 0.224 0.000 1.339 208 G CA -0.017 45.198 45.100 0.191 0.000 0.884 208 G HN 0.453 nan 8.290 nan 0.000 0.559 209 D N 1.389 121.919 120.400 0.216 0.000 2.336 209 D HA 0.515 5.069 4.640 -0.144 0.000 0.249 209 D C 1.570 177.868 176.300 -0.004 0.000 1.213 209 D CA 0.744 54.807 54.000 0.105 0.000 0.870 209 D CB 0.956 41.837 40.800 0.135 0.000 1.076 209 D HN 0.944 nan 8.370 nan 0.000 0.483 210 A N 3.794 126.626 122.820 0.020 0.000 1.978 210 A HA -0.112 4.122 4.320 -0.144 0.000 0.220 210 A C 2.018 179.583 177.584 -0.031 0.000 1.170 210 A CA 1.838 53.888 52.037 0.020 0.000 0.636 210 A CB -0.594 18.500 19.000 0.156 0.000 0.810 210 A HN 0.652 nan 8.150 nan 0.000 0.448 211 G N -0.362 108.463 108.800 0.041 0.000 2.404 211 G HA2 -0.273 3.601 3.960 -0.144 0.000 0.215 211 G HA3 -0.273 3.601 3.960 -0.144 0.000 0.215 211 G C 1.375 176.308 174.900 0.055 0.000 1.174 211 G CA 1.316 46.489 45.100 0.122 0.000 0.780 211 G HN 0.521 nan 8.290 nan 0.000 0.537 212 D N 0.297 120.689 120.400 -0.014 0.000 2.117 212 D HA -0.078 4.476 4.640 -0.144 0.000 0.198 212 D C 2.588 178.775 176.300 -0.188 0.000 0.982 212 D CA 0.569 54.539 54.000 -0.050 0.000 0.828 212 D CB -0.075 40.706 40.800 -0.032 0.000 0.967 212 D HN 0.027 nan 8.370 nan 0.000 0.464 213 R N 0.275 120.543 120.500 -0.386 0.000 2.096 213 R HA 0.034 4.288 4.340 -0.144 0.000 0.235 213 R C 2.085 177.928 176.300 -0.762 0.000 1.127 213 R CA 1.142 56.774 56.100 -0.780 0.000 0.968 213 R CB -0.838 28.507 30.300 -1.591 0.000 0.861 213 R HN 0.253 nan 8.270 nan 0.000 0.440 214 A N -0.698 121.776 122.820 -0.578 0.000 1.943 214 A HA 0.102 4.336 4.320 -0.144 0.000 0.213 214 A C 1.211 178.389 177.584 -0.676 0.000 1.181 214 A CA 0.546 52.258 52.037 -0.542 0.000 0.653 214 A CB 0.033 18.600 19.000 -0.720 0.000 0.833 214 A HN 0.259 nan 8.150 nan 0.000 0.451 215 F N -0.817 119.127 119.950 -0.009 0.000 2.772 215 F HA 0.368 4.824 4.527 -0.119 0.000 0.316 215 F C 1.291 177.083 175.800 -0.015 0.000 1.114 215 F CA -0.253 57.749 58.000 0.004 0.000 1.191 215 F CB 0.480 39.489 39.000 0.016 0.000 1.065 215 F HN 0.240 nan 8.300 nan 0.000 0.534 216 G N 0.000 108.842 108.800 0.070 0.000 5.446 216 G HA2 0.000 3.874 3.960 -0.144 0.000 0.244 216 G HA3 0.000 3.874 3.960 -0.144 0.000 0.244 216 G CA 0.000 45.121 45.100 0.035 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925