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 1xtu_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI 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 0.000 177.163 177.300 -0.228 0.000 1.155 2 P CA 0.000 62.889 63.100 -0.351 0.000 0.800 2 P CB 0.000 31.396 31.700 -0.506 0.000 0.726 3 L N 3.025 124.046 121.223 -0.336 0.000 2.313 3 L HA 0.658 4.997 4.340 -0.001 0.000 0.283 3 L C -1.682 174.911 176.870 -0.461 0.000 1.013 3 L CA -0.524 54.166 54.840 -0.250 0.000 0.816 3 L CB 0.758 42.704 42.059 -0.189 0.000 1.236 3 L HN 0.315 nan 8.230 nan 0.000 0.419 4 Y N 4.376 124.448 120.300 -0.380 0.000 2.338 4 Y HA 0.536 5.086 4.550 -0.001 0.000 0.328 4 Y C -0.359 175.368 175.900 -0.288 0.000 0.965 4 Y CA -0.804 56.996 58.100 -0.501 0.000 1.208 4 Y CB 2.004 39.691 38.460 -1.289 0.000 1.132 4 Y HN 0.271 nan 8.280 nan 0.000 0.469 5 V N 5.863 125.747 119.914 -0.050 0.000 2.294 5 V HA 0.252 4.372 4.120 -0.001 0.000 0.272 5 V C -0.153 175.973 176.094 0.054 0.000 1.027 5 V CA -0.648 61.659 62.300 0.012 0.000 0.823 5 V CB 0.482 32.299 31.823 -0.009 0.000 1.030 5 V HN 0.514 nan 8.190 nan 0.000 0.457 6 I N 5.319 125.954 120.570 0.108 0.000 2.260 6 I HA 0.218 4.387 4.170 -0.001 0.000 0.297 6 I C 0.370 176.546 176.117 0.098 0.000 1.143 6 I CA -0.163 61.217 61.300 0.133 0.000 1.271 6 I CB 0.241 38.360 38.000 0.199 0.000 1.461 6 I HN 0.686 nan 8.210 nan 0.000 0.530 7 D N 4.683 125.128 120.400 0.075 0.000 3.123 7 D HA 0.196 4.835 4.640 -0.001 0.000 0.305 7 D C 0.112 176.447 176.300 0.059 0.000 1.373 7 D CA -0.506 53.530 54.000 0.060 0.000 0.889 7 D CB 0.261 41.087 40.800 0.044 0.000 1.070 7 D HN 0.271 nan 8.370 nan 0.000 0.494 8 K N 0.607 121.048 120.400 0.068 0.000 2.098 8 K HA 0.244 4.563 4.320 -0.001 0.000 0.257 8 K C -1.618 175.013 176.600 0.052 0.000 0.999 8 K CA -1.914 54.408 56.287 0.058 0.000 0.924 8 K CB 0.817 33.357 32.500 0.065 0.000 1.028 8 K HN -0.180 nan 8.250 nan 0.000 0.466 9 P HA -0.263 nan 4.420 nan 0.000 0.216 9 P C 1.266 178.602 177.300 0.060 0.000 1.167 9 P CA 1.173 64.301 63.100 0.047 0.000 0.914 9 P CB 0.070 31.786 31.700 0.028 0.000 0.793 10 I N -0.658 119.925 120.570 0.021 0.000 2.264 10 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 10 I C 1.990 178.138 176.117 0.052 0.000 1.111 10 I CA 2.346 63.645 61.300 -0.001 0.000 1.382 10 I CB -1.196 36.772 38.000 -0.054 0.000 1.060 10 I HN 0.050 nan 8.210 nan 0.000 0.418 11 T N -2.081 112.506 114.554 0.054 0.000 2.951 11 T HA -0.062 4.288 4.350 -0.001 0.000 0.268 11 T C 1.966 176.709 174.700 0.072 0.000 1.073 11 T CA 1.131 63.268 62.100 0.061 0.000 1.134 11 T CB -0.688 68.221 68.868 0.068 0.000 0.884 11 T HN 0.372 nan 8.240 nan 0.000 0.479 12 L N 0.053 121.323 121.223 0.079 0.000 2.131 12 L HA 0.061 4.400 4.340 -0.001 0.000 0.206 12 L C 2.787 179.707 176.870 0.083 0.000 1.087 12 L CA 1.636 56.517 54.840 0.068 0.000 0.767 12 L CB -0.706 41.389 42.059 0.060 0.000 0.917 12 L HN 0.389 nan 8.230 nan 0.000 0.441 13 H N 0.679 119.751 119.070 0.005 0.000 2.319 13 H HA -0.199 4.357 4.556 -0.001 0.000 0.299 13 H C 2.255 177.579 175.328 -0.005 0.000 1.092 13 H CA 2.141 58.189 56.048 0.001 0.000 1.302 13 H CB 0.050 29.810 29.762 -0.003 0.000 1.373 13 H HN 0.180 nan 8.280 nan 0.000 0.497 14 I N -0.181 120.517 120.570 0.213 0.000 2.252 14 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 14 I C 2.360 178.476 176.117 -0.002 0.000 1.102 14 I CA 0.846 62.210 61.300 0.106 0.000 1.385 14 I CB -0.234 37.804 38.000 0.064 0.000 1.064 14 I HN 0.327 nan 8.210 nan 0.000 0.414 15 L N 0.624 121.851 121.223 0.007 0.000 2.079 15 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 15 L C 2.408 179.269 176.870 -0.015 0.000 1.081 15 L CA 2.102 56.938 54.840 -0.008 0.000 0.752 15 L CB -1.007 41.061 42.059 0.016 0.000 0.896 15 L HN 0.143 nan 8.230 nan 0.000 0.433 16 T N -0.324 114.210 114.554 -0.033 0.000 2.684 16 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 16 T C 1.795 176.467 174.700 -0.047 0.000 1.036 16 T CA 1.786 63.857 62.100 -0.049 0.000 1.148 16 T CB -0.225 68.584 68.868 -0.099 0.000 0.863 16 T HN 0.515 nan 8.240 nan 0.000 0.436 17 Q N 0.629 120.380 119.800 -0.081 0.000 2.135 17 Q HA -0.021 4.318 4.340 -0.001 0.000 0.204 17 Q C 2.491 178.502 176.000 0.019 0.000 0.981 17 Q CA 1.085 56.864 55.803 -0.041 0.000 0.856 17 Q CB -0.530 28.177 28.738 -0.051 0.000 0.902 17 Q HN 0.496 nan 8.270 nan 0.000 0.425 18 L N 0.108 121.320 121.223 -0.019 0.000 2.093 18 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 18 L C 2.655 179.638 176.870 0.189 0.000 1.085 18 L CA 1.053 55.901 54.840 0.013 0.000 0.755 18 L CB -0.313 41.645 42.059 -0.169 0.000 0.904 18 L HN 0.156 nan 8.230 nan 0.000 0.435 19 R N -0.212 120.343 120.500 0.091 0.000 2.075 19 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 19 R C 0.745 177.078 176.300 0.055 0.000 1.126 19 R CA 0.535 56.683 56.100 0.080 0.000 0.963 19 R CB -0.358 29.968 30.300 0.042 0.000 0.858 19 R HN 0.209 nan 8.270 nan 0.000 0.435 20 D N 2.056 122.483 120.400 0.045 0.000 2.479 20 D HA -0.100 4.539 4.640 -0.001 0.000 0.257 20 D C 0.669 176.956 176.300 -0.022 0.000 1.230 20 D CA 0.425 54.440 54.000 0.024 0.000 0.912 20 D CB 0.706 41.546 40.800 0.067 0.000 1.130 20 D HN 0.262 nan 8.370 nan 0.000 0.515 21 K N 3.212 123.511 120.400 -0.169 0.000 2.442 21 K HA -0.203 4.116 4.320 -0.001 0.000 0.199 21 K C 0.886 177.310 176.600 -0.293 0.000 1.044 21 K CA 1.085 57.210 56.287 -0.270 0.000 0.941 21 K CB -0.288 31.971 32.500 -0.403 0.000 0.759 21 K HN 0.487 nan 8.250 nan 0.000 0.472 22 Y N 1.921 122.227 120.300 0.011 0.000 2.470 22 Y HA 0.092 4.642 4.550 0.000 0.000 0.302 22 Y C 0.096 176.008 175.900 0.021 0.000 1.194 22 Y CA -0.374 57.730 58.100 0.008 0.000 1.271 22 Y CB 0.469 38.932 38.460 0.005 0.000 1.092 22 Y HN -0.070 nan 8.280 nan 0.000 0.513 23 T N 1.874 116.503 114.554 0.125 0.000 2.743 23 T HA 0.075 4.425 4.350 -0.001 0.000 0.292 23 T C -0.205 174.557 174.700 0.104 0.000 0.972 23 T CA -1.024 61.156 62.100 0.134 0.000 0.967 23 T CB 0.318 69.293 68.868 0.178 0.000 0.926 23 T HN 0.247 nan 8.240 nan 0.000 0.459 24 D N 2.439 122.893 120.400 0.090 0.000 2.362 24 D HA -0.064 4.576 4.640 -0.001 0.000 0.238 24 D C 1.426 177.768 176.300 0.071 0.000 1.212 24 D CA -0.424 53.611 54.000 0.057 0.000 0.902 24 D CB 0.795 41.627 40.800 0.054 0.000 1.180 24 D HN 0.664 nan 8.370 nan 0.000 0.445 25 Q N 0.319 120.131 119.800 0.020 0.000 2.135 25 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 25 Q C 2.127 178.178 176.000 0.085 0.000 0.981 25 Q CA 1.288 57.100 55.803 0.015 0.000 0.856 25 Q CB -0.380 28.337 28.738 -0.035 0.000 0.902 25 Q HN 0.635 nan 8.270 nan 0.000 0.425 26 I N 1.482 122.095 120.570 0.072 0.000 2.127 26 I HA -0.268 3.902 4.170 -0.001 0.000 0.241 26 I C 2.033 178.196 176.117 0.077 0.000 1.075 26 I CA 1.327 62.670 61.300 0.071 0.000 1.334 26 I CB -0.530 37.503 38.000 0.056 0.000 1.040 26 I HN 0.363 nan 8.210 nan 0.000 0.405 27 N N 0.390 119.139 118.700 0.083 0.000 2.381 27 N HA -0.158 4.581 4.740 -0.001 0.000 0.182 27 N C 1.774 177.332 175.510 0.079 0.000 1.025 27 N CA 1.060 54.151 53.050 0.069 0.000 0.888 27 N CB -0.221 38.307 38.487 0.068 0.000 0.965 27 N HN 0.255 nan 8.380 nan 0.000 0.438 28 F N 2.588 122.522 119.950 -0.027 0.000 2.075 28 F HA -0.083 4.443 4.527 -0.001 0.000 0.297 28 F C 2.455 178.225 175.800 -0.051 0.000 1.113 28 F CA 1.377 59.350 58.000 -0.045 0.000 1.218 28 F CB -0.042 38.912 39.000 -0.078 0.000 0.984 28 F HN -0.133 nan 8.300 nan 0.000 0.472 29 R N 0.401 120.964 120.500 0.104 0.000 2.083 29 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 29 R C 2.245 178.523 176.300 -0.036 0.000 1.137 29 R CA 1.882 57.991 56.100 0.016 0.000 0.951 29 R CB -0.494 29.840 30.300 0.058 0.000 0.851 29 R HN 0.287 nan 8.270 nan 0.000 0.434 30 K N 0.292 120.685 120.400 -0.011 0.000 2.074 30 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 30 K C 1.880 178.447 176.600 -0.055 0.000 1.048 30 K CA 1.369 57.645 56.287 -0.019 0.000 0.926 30 K CB -0.175 32.325 32.500 -0.000 0.000 0.713 30 K HN 0.177 nan 8.250 nan 0.000 0.444 31 N N 0.887 119.529 118.700 -0.096 0.000 2.188 31 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 31 N C 1.695 177.111 175.510 -0.158 0.000 1.018 31 N CA 0.788 53.764 53.050 -0.123 0.000 0.858 31 N CB -0.128 38.260 38.487 -0.165 0.000 0.989 31 N HN 0.036 nan 8.380 nan 0.000 0.426 32 L N 0.864 121.955 121.223 -0.221 0.000 2.093 32 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 32 L C 2.131 178.949 176.870 -0.088 0.000 1.085 32 L CA 1.025 55.751 54.840 -0.189 0.000 0.755 32 L CB -0.582 41.350 42.059 -0.210 0.000 0.904 32 L HN -0.093 nan 8.230 nan 0.000 0.435 33 V N -0.755 119.121 119.914 -0.063 0.000 2.307 33 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 33 V C 2.690 178.757 176.094 -0.045 0.000 1.045 33 V CA 1.769 64.047 62.300 -0.036 0.000 1.024 33 V CB -0.621 31.190 31.823 -0.020 0.000 0.651 33 V HN 0.432 nan 8.190 nan 0.000 0.449 34 R N -0.337 120.132 120.500 -0.051 0.000 2.091 34 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 34 R C 2.340 178.611 176.300 -0.049 0.000 1.136 34 R CA 1.702 57.772 56.100 -0.051 0.000 0.959 34 R CB -0.312 29.961 30.300 -0.046 0.000 0.856 34 R HN 0.427 nan 8.270 nan 0.000 0.437 35 L N -0.582 120.613 121.223 -0.048 0.000 2.017 35 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 35 L C 2.519 179.374 176.870 -0.024 0.000 1.073 35 L CA 1.473 56.295 54.840 -0.030 0.000 0.745 35 L CB -0.797 41.242 42.059 -0.034 0.000 0.894 35 L HN 0.471 nan 8.230 nan 0.000 0.432 36 G N -0.441 108.340 108.800 -0.032 0.000 2.505 36 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.220 36 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.220 36 G C 1.682 176.546 174.900 -0.059 0.000 1.145 36 G CA 1.113 46.195 45.100 -0.030 0.000 0.761 36 G HN 0.275 nan 8.290 nan 0.000 0.571 37 R N -0.009 120.448 120.500 -0.071 0.000 2.070 37 R HA 0.023 4.362 4.340 -0.001 0.000 0.233 37 R C 2.663 178.910 176.300 -0.089 0.000 1.137 37 R CA 1.397 57.434 56.100 -0.106 0.000 0.945 37 R CB -0.377 29.865 30.300 -0.097 0.000 0.845 37 R HN 0.436 nan 8.270 nan 0.000 0.430 38 I N 0.776 121.316 120.570 -0.049 0.000 2.127 38 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 38 I C 2.207 178.364 176.117 0.067 0.000 1.075 38 I CA 1.454 62.756 61.300 0.003 0.000 1.334 38 I CB -0.311 37.689 38.000 -0.001 0.000 1.040 38 I HN 0.266 nan 8.210 nan 0.000 0.405 39 L N 0.338 121.582 121.223 0.034 0.000 2.127 39 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 39 L C 2.635 179.458 176.870 -0.078 0.000 1.089 39 L CA 1.434 56.296 54.840 0.038 0.000 0.757 39 L CB -1.178 40.908 42.059 0.044 0.000 0.899 39 L HN 0.369 nan 8.230 nan 0.000 0.434 40 G N -0.684 108.038 108.800 -0.129 0.000 2.433 40 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.216 40 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.216 40 G C 1.450 176.168 174.900 -0.303 0.000 1.186 40 G CA 0.883 45.798 45.100 -0.309 0.000 0.779 40 G HN 0.384 nan 8.290 nan 0.000 0.543 41 Y N 1.645 121.765 120.300 -0.300 0.000 2.114 41 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 41 Y C 2.806 178.640 175.900 -0.109 0.000 1.165 41 Y CA 2.400 60.378 58.100 -0.204 0.000 1.148 41 Y CB -0.110 38.267 38.460 -0.138 0.000 0.972 41 Y HN 0.176 nan 8.280 nan 0.000 0.504 42 E N 0.608 120.778 120.200 -0.051 0.000 2.058 42 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 42 E C 2.401 178.929 176.600 -0.120 0.000 0.997 42 E CA 1.844 58.222 56.400 -0.037 0.000 0.801 42 E CB -0.537 29.308 29.700 0.242 0.000 0.746 42 E HN 0.654 nan 8.360 nan 0.000 0.450 43 I N 1.004 121.373 120.570 -0.335 0.000 2.226 43 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 43 I C 2.391 178.344 176.117 -0.274 0.000 1.100 43 I CA 0.789 61.750 61.300 -0.564 0.000 1.374 43 I CB -0.255 37.270 38.000 -0.792 0.000 1.057 43 I HN -0.021 nan 8.210 nan 0.000 0.413 44 S N 1.094 116.701 115.700 -0.155 0.000 2.372 44 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 44 S C 1.622 176.140 174.600 -0.136 0.000 1.044 44 S CA 1.652 59.800 58.200 -0.087 0.000 1.050 44 S CB -0.474 62.640 63.200 -0.145 0.000 0.901 44 S HN 0.478 nan 8.310 nan 0.000 0.447 45 N N 0.914 119.483 118.700 -0.217 0.000 2.573 45 N HA -0.046 4.693 4.740 -0.001 0.000 0.187 45 N C 1.582 177.103 175.510 0.019 0.000 1.107 45 N CA 1.360 54.325 53.050 -0.141 0.000 0.918 45 N CB -0.369 37.995 38.487 -0.205 0.000 0.966 45 N HN 0.716 nan 8.380 nan 0.000 0.448 46 T N -2.677 111.907 114.554 0.049 0.000 3.022 46 T HA 0.219 4.568 4.350 -0.001 0.000 0.250 46 T C 0.949 175.734 174.700 0.142 0.000 1.060 46 T CA -0.260 61.939 62.100 0.164 0.000 1.013 46 T CB 0.184 69.189 68.868 0.228 0.000 0.982 46 T HN -0.050 nan 8.240 nan 0.000 0.508 47 L N 2.298 123.557 121.223 0.061 0.000 2.483 47 L HA 0.184 4.523 4.340 -0.001 0.000 0.275 47 L C 0.654 177.615 176.870 0.152 0.000 1.220 47 L CA -0.172 54.696 54.840 0.048 0.000 0.833 47 L CB 0.249 42.293 42.059 -0.025 0.000 1.102 47 L HN 0.277 nan 8.230 nan 0.000 0.490 48 D N 1.361 121.815 120.400 0.090 0.000 2.389 48 D HA 0.188 4.828 4.640 -0.001 0.000 0.247 48 D C -0.860 175.515 176.300 0.124 0.000 1.128 48 D CA 0.317 54.355 54.000 0.063 0.000 0.884 48 D CB 0.703 41.509 40.800 0.010 0.000 1.194 48 D HN 0.311 nan 8.370 nan 0.000 0.441 49 Y N -0.530 119.774 120.300 0.007 0.000 2.644 49 Y HA 0.602 5.152 4.550 -0.001 0.000 0.338 49 Y C -0.957 174.946 175.900 0.006 0.000 1.119 49 Y CA -1.151 56.950 58.100 0.002 0.000 1.060 49 Y CB 1.032 39.492 38.460 0.001 0.000 1.294 49 Y HN 0.138 nan 8.280 nan 0.000 0.472 50 E N 1.953 122.247 120.200 0.158 0.000 2.222 50 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 50 E C -1.130 175.564 176.600 0.157 0.000 0.884 50 E CA -0.891 55.549 56.400 0.066 0.000 0.764 50 E CB 2.870 32.594 29.700 0.040 0.000 1.169 50 E HN 0.550 nan 8.360 nan 0.000 0.413 51 I N 2.914 123.545 120.570 0.103 0.000 2.474 51 I HA 0.214 4.383 4.170 -0.001 0.000 0.287 51 I C 0.319 176.477 176.117 0.069 0.000 1.048 51 I CA -0.425 60.944 61.300 0.114 0.000 1.383 51 I CB 0.626 38.678 38.000 0.086 0.000 1.412 51 I HN 0.328 nan 8.210 nan 0.000 0.531 52 V N 2.447 122.398 119.914 0.062 0.000 3.105 52 V HA 0.652 4.771 4.120 -0.001 0.000 0.311 52 V C -0.926 175.187 176.094 0.032 0.000 1.287 52 V CA -0.703 61.621 62.300 0.040 0.000 1.066 52 V CB 2.012 33.857 31.823 0.037 0.000 1.105 52 V HN 0.822 nan 8.190 nan 0.000 0.462 53 E N -0.558 119.656 120.200 0.023 0.000 2.336 53 E HA 0.797 5.146 4.350 -0.001 0.000 0.267 53 E C -2.043 174.566 176.600 0.015 0.000 0.906 53 E CA -0.755 55.656 56.400 0.019 0.000 0.781 53 E CB 2.659 32.368 29.700 0.016 0.000 1.261 53 E HN 0.828 nan 8.360 nan 0.000 0.436 54 V N 1.866 121.787 119.914 0.012 0.000 3.120 54 V HA 0.312 4.431 4.120 -0.001 0.000 0.303 54 V C -1.696 174.403 176.094 0.008 0.000 1.238 54 V CA -0.584 61.721 62.300 0.010 0.000 1.008 54 V CB 2.199 34.027 31.823 0.009 0.000 1.064 54 V HN 0.811 nan 8.190 nan 0.000 0.434 55 E N 2.363 122.566 120.200 0.006 0.000 2.113 55 E HA 0.514 4.864 4.350 -0.001 0.000 0.273 55 E C -0.207 176.395 176.600 0.004 0.000 0.924 55 E CA -0.370 56.033 56.400 0.005 0.000 0.764 55 E CB 1.433 31.136 29.700 0.005 0.000 1.104 55 E HN 0.918 nan 8.360 nan 0.000 0.406 56 T N 1.420 115.977 114.554 0.004 0.000 2.828 56 T HA 0.238 4.588 4.350 -0.001 0.000 0.290 56 T C -1.705 172.996 174.700 0.002 0.000 1.019 56 T CA -1.452 60.650 62.100 0.003 0.000 1.031 56 T CB 1.105 69.975 68.868 0.003 0.000 1.001 56 T HN 0.251 nan 8.240 nan 0.000 0.531 57 P HA 0.026 nan 4.420 nan 0.000 0.220 57 P C 1.076 178.377 177.300 0.001 0.000 1.144 57 P CA 0.850 63.950 63.100 0.001 0.000 0.800 57 P CB -0.083 31.618 31.700 0.000 0.000 0.772 58 L N -2.007 119.217 121.223 0.001 0.000 2.645 58 L HA 0.168 4.508 4.340 -0.001 0.000 0.235 58 L C 1.292 178.163 176.870 0.002 0.000 1.150 58 L CA 0.443 55.284 54.840 0.002 0.000 0.911 58 L CB -1.183 40.877 42.059 0.002 0.000 1.077 58 L HN 0.137 nan 8.230 nan 0.000 0.438 59 G N 0.990 109.791 108.800 0.002 0.000 2.203 59 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.263 59 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.263 59 G C 0.204 175.106 174.900 0.003 0.000 1.012 59 G CA 0.500 45.602 45.100 0.003 0.000 0.749 59 G HN 0.354 nan 8.290 nan 0.000 0.512 60 V N -4.024 115.892 119.914 0.003 0.000 2.815 60 V HA 0.908 5.028 4.120 -0.001 0.000 0.314 60 V C -0.017 176.080 176.094 0.005 0.000 1.064 60 V CA -1.677 60.626 62.300 0.004 0.000 0.952 60 V CB 1.910 33.735 31.823 0.004 0.000 1.020 60 V HN 0.237 nan 8.190 nan 0.000 0.439 61 K N 1.557 121.960 120.400 0.006 0.000 2.164 61 K HA 0.734 5.053 4.320 -0.001 0.000 0.258 61 K C -0.570 176.035 176.600 0.008 0.000 0.951 61 K CA -0.394 55.897 56.287 0.007 0.000 0.844 61 K CB 1.936 34.441 32.500 0.007 0.000 1.099 61 K HN 0.987 nan 8.250 nan 0.000 0.435 62 T N 0.780 115.340 114.554 0.009 0.000 2.883 62 T HA 0.300 4.650 4.350 -0.001 0.000 0.301 62 T C -1.278 173.430 174.700 0.014 0.000 1.158 62 T CA -0.875 61.231 62.100 0.011 0.000 1.007 62 T CB 1.112 69.985 68.868 0.009 0.000 1.186 62 T HN 0.409 nan 8.240 nan 0.000 0.499 63 K N 1.141 121.551 120.400 0.017 0.000 2.154 63 K HA 0.653 4.972 4.320 -0.001 0.000 0.264 63 K C 0.283 176.897 176.600 0.023 0.000 1.008 63 K CA -0.534 55.767 56.287 0.023 0.000 0.937 63 K CB 1.231 33.748 32.500 0.029 0.000 1.002 63 K HN 0.756 nan 8.250 nan 0.000 0.469 64 G N 0.092 108.909 108.800 0.029 0.000 2.788 64 G HA2 0.529 4.489 3.960 -0.001 0.000 0.293 64 G HA3 0.529 4.489 3.960 -0.001 0.000 0.293 64 G C -1.510 173.413 174.900 0.039 0.000 1.392 64 G CA -0.540 44.574 45.100 0.023 0.000 0.810 64 G HN 0.354 nan 8.290 nan 0.000 0.508 65 V N 0.271 120.195 119.914 0.016 0.000 2.815 65 V HA 0.693 4.813 4.120 -0.001 0.000 0.314 65 V C -1.209 174.900 176.094 0.026 0.000 1.064 65 V CA -0.575 61.742 62.300 0.029 0.000 0.952 65 V CB 2.050 33.804 31.823 -0.115 0.000 1.020 65 V HN 0.742 nan 8.190 nan 0.000 0.439 66 D N 2.565 123.011 120.400 0.076 0.000 2.479 66 D HA 0.341 4.980 4.640 -0.001 0.000 0.246 66 D C -0.692 175.664 176.300 0.094 0.000 1.336 66 D CA -0.329 53.705 54.000 0.058 0.000 0.967 66 D CB 1.287 42.118 40.800 0.051 0.000 1.275 66 D HN 0.432 nan 8.370 nan 0.000 0.577 67 I N 4.176 124.783 120.570 0.061 0.000 2.213 67 I HA 0.035 4.204 4.170 -0.001 0.000 0.295 67 I C 2.026 178.172 176.117 0.049 0.000 1.172 67 I CA -0.118 61.233 61.300 0.084 0.000 1.443 67 I CB 0.275 38.300 38.000 0.043 0.000 1.491 67 I HN 0.400 nan 8.210 nan 0.000 0.652 68 T N -0.863 113.721 114.554 0.049 0.000 2.803 68 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 68 T C 1.371 176.073 174.700 0.002 0.000 1.052 68 T CA 1.216 63.329 62.100 0.022 0.000 1.136 68 T CB -0.178 68.701 68.868 0.019 0.000 0.864 68 T HN 0.371 nan 8.240 nan 0.000 0.467 69 D N 1.198 121.598 120.400 -0.000 0.000 2.354 69 D HA 0.003 4.642 4.640 -0.001 0.000 0.216 69 D C 1.704 177.960 176.300 -0.073 0.000 0.970 69 D CA 0.344 54.321 54.000 -0.038 0.000 0.905 69 D CB -0.437 40.338 40.800 -0.041 0.000 0.903 69 D HN 0.450 nan 8.370 nan 0.000 0.508 70 L N 0.261 121.462 121.223 -0.037 0.000 2.549 70 L HA -0.095 4.245 4.340 -0.001 0.000 0.230 70 L C 1.417 178.267 176.870 -0.034 0.000 1.162 70 L CA 0.588 55.413 54.840 -0.025 0.000 0.834 70 L CB -0.157 41.928 42.059 0.044 0.000 0.947 70 L HN 0.054 nan 8.230 nan 0.000 0.452 71 N N -0.394 118.282 118.700 -0.040 0.000 2.254 71 N HA 0.042 4.781 4.740 -0.001 0.000 0.190 71 N C 0.102 175.578 175.510 -0.057 0.000 1.107 71 N CA 0.214 53.242 53.050 -0.035 0.000 0.869 71 N CB 0.415 38.890 38.487 -0.020 0.000 0.983 71 N HN 0.325 nan 8.380 nan 0.000 0.487 72 N N 1.145 119.794 118.700 -0.084 0.000 2.806 72 N HA 0.307 5.047 4.740 -0.001 0.000 0.315 72 N C -0.684 174.738 175.510 -0.146 0.000 1.738 72 N CA 0.032 53.027 53.050 -0.091 0.000 0.993 72 N CB 1.213 39.658 38.487 -0.070 0.000 1.324 72 N HN 0.143 nan 8.380 nan 0.000 0.493 73 I N 0.451 120.915 120.570 -0.176 0.000 2.465 73 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 73 I C -0.536 175.474 176.117 -0.178 0.000 1.014 73 I CA -1.014 60.128 61.300 -0.263 0.000 1.093 73 I CB 2.534 40.250 38.000 -0.473 0.000 1.267 73 I HN -0.262 nan 8.210 nan 0.000 0.431 74 V N 7.152 126.969 119.914 -0.160 0.000 2.443 74 V HA 0.447 4.567 4.120 -0.001 0.000 0.293 74 V C -0.107 175.928 176.094 -0.098 0.000 1.021 74 V CA -0.412 61.828 62.300 -0.100 0.000 0.848 74 V CB 1.962 33.743 31.823 -0.071 0.000 0.998 74 V HN 0.476 nan 8.190 nan 0.000 0.424 75 I N 5.787 126.315 120.570 -0.069 0.000 2.331 75 I HA 0.456 4.625 4.170 -0.001 0.000 0.292 75 I C -0.335 175.768 176.117 -0.024 0.000 0.998 75 I CA -0.335 60.938 61.300 -0.045 0.000 1.267 75 I CB 1.525 39.519 38.000 -0.010 0.000 1.386 75 I HN 0.413 nan 8.210 nan 0.000 0.476 76 I N 6.198 126.754 120.570 -0.022 0.000 2.321 76 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 76 I C 0.033 176.148 176.117 -0.004 0.000 0.998 76 I CA -0.445 60.843 61.300 -0.019 0.000 1.227 76 I CB 1.084 39.064 38.000 -0.032 0.000 1.368 76 I HN 0.545 nan 8.210 nan 0.000 0.466 77 N N 7.226 125.931 118.700 0.008 0.000 2.420 77 N HA 0.286 5.026 4.740 -0.001 0.000 0.249 77 N C 0.686 176.207 175.510 0.019 0.000 1.033 77 N CA -0.102 52.965 53.050 0.027 0.000 0.944 77 N CB 1.312 39.828 38.487 0.048 0.000 1.113 77 N HN 0.593 nan 8.380 nan 0.000 0.502 78 I N 3.791 124.371 120.570 0.017 0.000 3.111 78 I HA -0.052 4.117 4.170 -0.001 0.000 0.272 78 I C 0.707 176.845 176.117 0.035 0.000 1.268 78 I CA 0.381 61.677 61.300 -0.007 0.000 1.467 78 I CB -0.106 37.891 38.000 -0.005 0.000 1.087 78 I HN 0.544 nan 8.210 nan 0.000 0.467 79 L N -1.379 119.894 121.223 0.082 0.000 1.391 79 L HA -0.332 4.007 4.340 -0.001 0.000 0.353 79 L C 0.945 177.909 176.870 0.156 0.000 1.002 79 L CA -0.114 54.803 54.840 0.128 0.000 1.220 79 L CB -0.650 41.521 42.059 0.186 0.000 0.457 79 L HN 0.280 nan 8.230 nan 0.000 0.212 80 R N -1.227 119.364 120.500 0.153 0.000 3.923 80 R HA -0.331 4.009 4.340 -0.001 0.000 0.400 80 R C 1.086 177.626 176.300 0.400 0.000 0.241 80 R CA 1.520 57.744 56.100 0.207 0.000 1.284 80 R CB -1.669 28.755 30.300 0.207 0.000 1.006 80 R HN 1.059 nan 8.270 nan 0.000 0.559 81 A N 0.440 123.503 122.820 0.405 0.000 2.076 81 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 81 A C 2.206 179.920 177.584 0.218 0.000 1.160 81 A CA 2.384 54.610 52.037 0.315 0.000 0.653 81 A CB -0.677 18.445 19.000 0.203 0.000 0.801 81 A HN 0.700 nan 8.150 nan 0.000 0.455 82 A N -0.517 122.410 122.820 0.178 0.000 2.015 82 A HA 0.088 4.408 4.320 -0.001 0.000 0.219 82 A C 2.126 179.783 177.584 0.122 0.000 1.163 82 A CA 1.389 53.499 52.037 0.122 0.000 0.646 82 A CB -0.788 18.267 19.000 0.091 0.000 0.806 82 A HN 0.355 nan 8.150 nan 0.000 0.448 83 V N 0.784 120.796 119.914 0.162 0.000 2.233 83 V HA -0.265 3.855 4.120 -0.001 0.000 0.252 83 V C 0.045 176.212 176.094 0.120 0.000 1.063 83 V CA 2.869 65.256 62.300 0.146 0.000 1.032 83 V CB -1.742 30.192 31.823 0.185 0.000 0.645 83 V HN 0.408 nan 8.190 nan 0.000 0.446 84 P HA -0.136 nan 4.420 nan 0.000 0.216 84 P C 1.842 179.165 177.300 0.039 0.000 1.150 84 P CA 1.131 64.279 63.100 0.080 0.000 0.837 84 P CB -0.068 31.672 31.700 0.067 0.000 0.786 85 L N -0.608 120.640 121.223 0.041 0.000 2.027 85 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 85 L C 2.161 179.047 176.870 0.026 0.000 1.074 85 L CA 1.768 56.621 54.840 0.021 0.000 0.745 85 L CB -1.162 40.915 42.059 0.030 0.000 0.898 85 L HN -0.199 nan 8.230 nan 0.000 0.433 86 V N -0.174 119.766 119.914 0.043 0.000 2.407 86 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 86 V C 2.621 178.735 176.094 0.034 0.000 1.055 86 V CA 1.695 64.020 62.300 0.042 0.000 1.049 86 V CB -0.677 31.175 31.823 0.050 0.000 0.662 86 V HN 0.548 nan 8.190 nan 0.000 0.455 87 E N 1.253 121.474 120.200 0.035 0.000 2.085 87 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 87 E C 2.197 178.799 176.600 0.003 0.000 0.994 87 E CA 1.877 58.292 56.400 0.025 0.000 0.801 87 E CB -0.864 28.855 29.700 0.032 0.000 0.743 87 E HN 0.464 nan 8.360 nan 0.000 0.453 88 G N 0.559 109.355 108.800 -0.006 0.000 2.402 88 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 88 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 88 G C 1.655 176.523 174.900 -0.053 0.000 1.162 88 G CA 0.870 45.950 45.100 -0.033 0.000 0.777 88 G HN 0.305 nan 8.290 nan 0.000 0.539 89 L N -0.042 121.167 121.223 -0.024 0.000 2.017 89 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 89 L C 2.938 179.815 176.870 0.012 0.000 1.073 89 L CA 0.683 55.518 54.840 -0.008 0.000 0.745 89 L CB -0.442 41.656 42.059 0.066 0.000 0.894 89 L HN 0.189 nan 8.230 nan 0.000 0.432 90 L N -0.447 120.797 121.223 0.035 0.000 2.079 90 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 90 L C 2.670 179.536 176.870 -0.006 0.000 1.081 90 L CA 1.067 55.934 54.840 0.046 0.000 0.752 90 L CB -0.572 41.508 42.059 0.035 0.000 0.896 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 K N 0.123 120.496 120.400 -0.046 0.000 2.209 91 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 91 K C 2.076 178.594 176.600 -0.137 0.000 1.048 91 K CA 1.332 57.577 56.287 -0.070 0.000 0.940 91 K CB -0.383 32.077 32.500 -0.066 0.000 0.729 91 K HN 0.313 nan 8.250 nan 0.000 0.451 92 A N 0.125 122.799 122.820 -0.244 0.000 1.930 92 A HA 0.044 4.364 4.320 -0.001 0.000 0.215 92 A C 0.730 177.940 177.584 -0.624 0.000 1.176 92 A CA 0.548 52.286 52.037 -0.499 0.000 0.632 92 A CB -0.112 18.432 19.000 -0.760 0.000 0.819 92 A HN 0.190 nan 8.150 nan 0.000 0.445 93 F N -0.562 119.347 119.950 -0.068 0.000 2.371 93 F HA 0.331 4.858 4.527 -0.001 0.000 0.343 93 F C -1.849 173.918 175.800 -0.054 0.000 1.150 93 F CA -1.953 56.002 58.000 -0.075 0.000 1.220 93 F CB 1.198 40.136 39.000 -0.104 0.000 1.475 93 F HN 0.073 nan 8.300 nan 0.000 0.521 94 P HA -0.223 nan 4.420 nan 0.000 0.217 94 P C 0.686 178.015 177.300 0.048 0.000 1.151 94 P CA 1.679 64.803 63.100 0.040 0.000 0.849 94 P CB 0.142 31.852 31.700 0.016 0.000 0.787 95 K N -1.185 119.251 120.400 0.060 0.000 2.469 95 K HA 0.341 4.661 4.320 -0.001 0.000 0.201 95 K C 0.442 177.054 176.600 0.020 0.000 1.028 95 K CA -0.395 55.911 56.287 0.033 0.000 1.170 95 K CB 0.248 32.762 32.500 0.022 0.000 0.874 95 K HN 0.076 nan 8.250 nan 0.000 0.507 96 A N 1.546 124.390 122.820 0.040 0.000 2.354 96 A HA 0.334 4.654 4.320 -0.001 0.000 0.269 96 A C -0.095 177.486 177.584 -0.006 0.000 1.109 96 A CA -0.465 51.570 52.037 -0.002 0.000 0.800 96 A CB 0.439 19.450 19.000 0.017 0.000 1.045 96 A HN 0.258 nan 8.150 nan 0.000 0.489 97 R N 0.333 120.817 120.500 -0.028 0.000 2.549 97 R HA 0.491 4.831 4.340 -0.001 0.000 0.267 97 R C -0.203 176.087 176.300 -0.017 0.000 1.045 97 R CA -0.382 55.707 56.100 -0.018 0.000 1.115 97 R CB 0.906 31.191 30.300 -0.025 0.000 1.121 97 R HN 0.854 nan 8.270 nan 0.000 0.543 98 Q N 0.362 120.159 119.800 -0.005 0.000 2.331 98 Q HA 0.517 4.857 4.340 -0.001 0.000 0.272 98 Q C -1.386 174.615 176.000 0.002 0.000 1.062 98 Q CA -0.707 55.096 55.803 0.000 0.000 0.806 98 Q CB 2.331 31.079 28.738 0.016 0.000 1.312 98 Q HN 0.800 nan 8.270 nan 0.000 0.431 99 G N 0.822 109.618 108.800 -0.006 0.000 2.630 99 G HA2 0.686 4.646 3.960 -0.001 0.000 0.296 99 G HA3 0.686 4.646 3.960 -0.001 0.000 0.296 99 G C -1.201 173.696 174.900 -0.005 0.000 1.285 99 G CA -0.381 44.711 45.100 -0.014 0.000 0.958 99 G HN 0.826 nan 8.290 nan 0.000 0.479 100 V N -1.518 118.388 119.914 -0.012 0.000 2.709 100 V HA 0.787 4.907 4.120 -0.001 0.000 0.308 100 V C -0.858 175.194 176.094 -0.071 0.000 1.062 100 V CA -0.993 61.312 62.300 0.008 0.000 0.901 100 V CB 1.586 33.483 31.823 0.123 0.000 1.003 100 V HN 0.652 nan 8.190 nan 0.000 0.425 101 I N 5.029 125.547 120.570 -0.088 0.000 2.537 101 I HA 0.459 4.628 4.170 -0.001 0.000 0.276 101 I C 0.942 176.917 176.117 -0.236 0.000 1.063 101 I CA -0.458 60.743 61.300 -0.166 0.000 1.144 101 I CB 1.501 39.416 38.000 -0.143 0.000 1.252 101 I HN 0.912 nan 8.210 nan 0.000 0.480 102 G N 4.877 113.466 108.800 -0.353 0.000 2.367 102 G HA2 0.488 4.447 3.960 -0.001 0.000 0.282 102 G HA3 0.488 4.447 3.960 -0.001 0.000 0.282 102 G C -0.027 174.127 174.900 -1.244 0.000 1.140 102 G CA -0.036 44.566 45.100 -0.830 0.000 1.088 102 G HN 0.654 nan 8.290 nan 0.000 0.431 103 A N 2.544 124.969 122.820 -0.658 0.000 2.365 103 A HA 0.864 5.184 4.320 -0.001 0.000 0.318 103 A C -0.073 177.328 177.584 -0.306 0.000 1.091 103 A CA -0.625 51.117 52.037 -0.493 0.000 0.763 103 A CB 1.844 20.679 19.000 -0.274 0.000 1.248 103 A HN 0.682 nan 8.150 nan 0.000 0.442 104 S N 0.954 116.390 115.700 -0.440 0.000 2.736 104 S HA 0.453 4.923 4.470 -0.001 0.000 0.285 104 S C -0.154 174.326 174.600 -0.199 0.000 1.163 104 S CA -0.770 57.283 58.200 -0.245 0.000 1.025 104 S CB 1.246 64.375 63.200 -0.118 0.000 1.030 104 S HN 0.938 nan 8.310 nan 0.000 0.486 105 R N 1.010 121.488 120.500 -0.037 0.000 2.679 105 R HA 0.553 4.893 4.340 -0.001 0.000 0.269 105 R C -0.769 175.600 176.300 0.114 0.000 1.076 105 R CA -0.591 55.533 56.100 0.040 0.000 1.160 105 R CB 0.164 30.478 30.300 0.023 0.000 1.054 105 R HN 0.286 nan 8.270 nan 0.000 0.507 106 V N 2.747 122.749 119.914 0.147 0.000 2.408 106 V HA 0.078 4.198 4.120 -0.001 0.000 0.267 106 V C 0.141 176.301 176.094 0.109 0.000 1.047 106 V CA -0.471 61.922 62.300 0.155 0.000 0.937 106 V CB 0.918 32.830 31.823 0.148 0.000 0.999 106 V HN 0.720 nan 8.190 nan 0.000 0.472 107 E N 4.261 124.528 120.200 0.113 0.000 2.299 107 E HA 0.306 4.656 4.350 -0.001 0.000 0.272 107 E C -0.220 176.441 176.600 0.102 0.000 1.043 107 E CA 0.156 56.626 56.400 0.116 0.000 0.895 107 E CB 1.419 31.206 29.700 0.144 0.000 1.011 107 E HN 0.638 nan 8.360 nan 0.000 0.432 108 V N -0.049 119.923 119.914 0.097 0.000 3.049 108 V HA 0.458 4.577 4.120 -0.001 0.000 0.309 108 V C -0.474 175.666 176.094 0.076 0.000 1.148 108 V CA -1.157 61.188 62.300 0.076 0.000 0.990 108 V CB 2.627 34.486 31.823 0.060 0.000 1.039 108 V HN 0.384 nan 8.190 nan 0.000 0.430 109 D N 2.140 122.574 120.400 0.057 0.000 2.427 109 D HA 0.605 5.245 4.640 -0.001 0.000 0.226 109 D C 0.213 176.533 176.300 0.033 0.000 1.076 109 D CA 0.374 54.402 54.000 0.047 0.000 0.849 109 D CB 1.493 42.312 40.800 0.033 0.000 1.052 109 D HN 1.073 nan 8.370 nan 0.000 0.515 110 G N 2.549 111.367 108.800 0.031 0.000 2.521 110 G HA2 0.202 4.161 3.960 -0.001 0.000 0.323 110 G HA3 0.202 4.161 3.960 -0.001 0.000 0.323 110 G C 0.888 175.795 174.900 0.012 0.000 1.211 110 G CA -0.418 44.694 45.100 0.019 0.000 0.979 110 G HN 0.384 nan 8.290 nan 0.000 0.490 111 K N -0.366 120.038 120.400 0.006 0.000 2.025 111 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 111 K C 0.717 177.316 176.600 -0.003 0.000 1.049 111 K CA 1.155 57.443 56.287 0.002 0.000 0.933 111 K CB 0.025 32.526 32.500 0.000 0.000 0.714 111 K HN 0.611 nan 8.250 nan 0.000 0.438 112 E N -0.096 120.100 120.200 -0.008 0.000 2.446 112 E HA 0.219 4.569 4.350 -0.001 0.000 0.251 112 E C -0.796 175.790 176.600 -0.024 0.000 1.087 112 E CA -0.775 55.614 56.400 -0.018 0.000 0.937 112 E CB 1.096 30.781 29.700 -0.025 0.000 1.254 112 E HN -0.246 nan 8.360 nan 0.000 0.479 113 V N 2.534 122.422 119.914 -0.044 0.000 2.479 113 V HA 0.144 4.264 4.120 -0.001 0.000 0.281 113 V C -2.059 173.978 176.094 -0.095 0.000 1.031 113 V CA -1.313 60.950 62.300 -0.063 0.000 1.038 113 V CB -0.031 31.738 31.823 -0.089 0.000 0.981 113 V HN 0.525 nan 8.190 nan 0.000 0.478 114 P HA 0.188 nan 4.420 nan 0.000 0.268 114 P C 0.240 177.443 177.300 -0.162 0.000 1.208 114 P CA -0.082 62.976 63.100 -0.071 0.000 0.777 114 P CB 0.718 32.407 31.700 -0.019 0.000 0.875 115 K N 0.679 121.019 120.400 -0.101 0.000 2.425 115 K HA 0.118 4.437 4.320 -0.001 0.000 0.201 115 K C -0.045 176.650 176.600 0.158 0.000 1.128 115 K CA 0.227 56.455 56.287 -0.099 0.000 1.000 115 K CB 0.531 33.009 32.500 -0.037 0.000 0.961 115 K HN 0.635 nan 8.250 nan 0.000 0.555 116 D N -0.333 120.122 120.400 0.092 0.000 2.706 116 D HA 0.145 4.784 4.640 -0.001 0.000 0.225 116 D C -0.778 175.562 176.300 0.068 0.000 1.241 116 D CA -0.529 53.534 54.000 0.105 0.000 0.784 116 D CB 1.302 42.160 40.800 0.096 0.000 1.521 116 D HN -0.275 nan 8.370 nan 0.000 0.461 117 M N 0.586 120.226 119.600 0.066 0.000 2.777 117 M HA 0.364 4.843 4.480 -0.001 0.000 0.307 117 M C -0.653 175.687 176.300 0.067 0.000 1.228 117 M CA -0.525 54.810 55.300 0.059 0.000 0.871 117 M CB 1.400 34.029 32.600 0.048 0.000 1.721 117 M HN 0.329 nan 8.290 nan 0.000 0.487 118 D N 1.559 122.007 120.400 0.080 0.000 2.280 118 D HA 0.461 5.100 4.640 -0.001 0.000 0.243 118 D C -1.044 175.332 176.300 0.126 0.000 1.129 118 D CA 0.024 54.084 54.000 0.100 0.000 0.848 118 D CB 1.462 42.328 40.800 0.109 0.000 1.107 118 D HN 0.152 nan 8.370 nan 0.000 0.471 119 V N 4.296 124.273 119.914 0.105 0.000 2.555 119 V HA 0.404 4.523 4.120 -0.001 0.000 0.302 119 V C -0.560 175.602 176.094 0.113 0.000 1.038 119 V CA -0.869 61.469 62.300 0.064 0.000 0.887 119 V CB 1.299 33.120 31.823 -0.004 0.000 0.991 119 V HN 0.377 nan 8.190 nan 0.000 0.434 120 Y N 3.471 123.806 120.300 0.057 0.000 2.499 120 Y HA 0.786 5.336 4.550 -0.001 0.000 0.347 120 Y C -0.739 175.178 175.900 0.029 0.000 0.987 120 Y CA -1.685 56.449 58.100 0.055 0.000 1.044 120 Y CB 1.318 39.829 38.460 0.085 0.000 1.245 120 Y HN 0.352 nan 8.280 nan 0.000 0.461 121 I N 5.394 125.995 120.570 0.051 0.000 2.301 121 I HA 0.061 4.231 4.170 -0.001 0.000 0.292 121 I C -0.031 176.138 176.117 0.087 0.000 1.046 121 I CA -0.830 60.406 61.300 -0.106 0.000 1.282 121 I CB -0.021 37.931 38.000 -0.081 0.000 1.409 121 I HN 0.983 nan 8.210 nan 0.000 0.484 122 Y N 5.734 126.128 120.300 0.158 0.000 2.448 122 Y HA 0.189 4.739 4.550 -0.001 0.000 0.289 122 Y C 0.119 176.169 175.900 0.249 0.000 1.114 122 Y CA -0.309 57.951 58.100 0.268 0.000 1.235 122 Y CB -0.324 38.335 38.460 0.332 0.000 1.045 122 Y HN 0.412 nan 8.280 nan 0.000 0.554 123 Y N 1.448 121.737 120.300 -0.018 0.000 2.441 123 Y HA 0.547 5.097 4.550 -0.001 0.000 0.334 123 Y C -1.401 174.458 175.900 -0.069 0.000 1.061 123 Y CA -2.378 55.752 58.100 0.050 0.000 1.032 123 Y CB 1.630 40.202 38.460 0.187 0.000 1.266 123 Y HN -0.016 nan 8.280 nan 0.000 0.441 124 K N 5.182 125.165 120.400 -0.695 0.000 2.507 124 K HA 0.590 4.909 4.320 -0.001 0.000 0.251 124 K C -2.013 174.182 176.600 -0.676 0.000 0.943 124 K CA -0.857 55.099 56.287 -0.551 0.000 0.794 124 K CB 1.344 33.681 32.500 -0.273 0.000 1.188 124 K HN 0.535 nan 8.250 nan 0.000 0.428 125 K N 5.939 126.038 120.400 -0.503 0.000 2.729 125 K HA 0.318 4.638 4.320 -0.001 0.000 0.269 125 K C -1.443 175.070 176.600 -0.145 0.000 1.065 125 K CA -0.483 55.620 56.287 -0.306 0.000 1.000 125 K CB 0.405 32.742 32.500 -0.271 0.000 1.283 125 K HN 0.655 nan 8.250 nan 0.000 0.491 126 I N 0.583 121.088 120.570 -0.108 0.000 2.740 126 I HA 0.785 4.954 4.170 -0.001 0.000 0.303 126 I C -2.123 173.966 176.117 -0.047 0.000 1.044 126 I CA -2.376 58.883 61.300 -0.068 0.000 1.064 126 I CB 1.633 39.590 38.000 -0.071 0.000 1.249 126 I HN 0.349 nan 8.210 nan 0.000 0.433 127 P HA 0.161 nan 4.420 nan 0.000 0.302 127 P C -1.139 176.143 177.300 -0.030 0.000 1.301 127 P CA -0.260 62.824 63.100 -0.027 0.000 0.745 127 P CB 0.307 31.992 31.700 -0.024 0.000 1.331 128 D N 0.428 120.813 120.400 -0.026 0.000 2.336 128 D HA 0.155 4.795 4.640 -0.001 0.000 0.249 128 D C -0.450 175.833 176.300 -0.028 0.000 1.213 128 D CA -0.071 53.914 54.000 -0.025 0.000 0.870 128 D CB -0.226 40.561 40.800 -0.021 0.000 1.076 128 D HN 0.152 nan 8.370 nan 0.000 0.483 129 I N 4.962 125.515 120.570 -0.030 0.000 2.294 129 I HA 0.143 4.313 4.170 -0.001 0.000 0.295 129 I C 0.818 176.919 176.117 -0.027 0.000 1.098 129 I CA -0.472 60.809 61.300 -0.031 0.000 1.277 129 I CB 0.365 38.346 38.000 -0.031 0.000 1.434 129 I HN 0.042 nan 8.210 nan 0.000 0.498 130 R N 5.538 126.022 120.500 -0.028 0.000 2.357 130 R HA 0.319 4.658 4.340 -0.001 0.000 0.330 130 R C 0.485 176.771 176.300 -0.024 0.000 1.102 130 R CA -0.365 55.720 56.100 -0.025 0.000 0.974 130 R CB 0.298 30.582 30.300 -0.025 0.000 1.002 130 R HN 0.709 nan 8.270 nan 0.000 0.463 131 A N 3.140 125.946 122.820 -0.023 0.000 2.586 131 A HA -0.060 4.259 4.320 -0.001 0.000 0.231 131 A C 0.692 178.261 177.584 -0.025 0.000 1.055 131 A CA 0.387 52.409 52.037 -0.025 0.000 0.756 131 A CB 0.019 19.004 19.000 -0.026 0.000 0.988 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.415 119.969 120.400 -0.026 0.000 3.495 132 K HA -0.236 4.083 4.320 -0.001 0.000 0.315 132 K C 0.719 177.308 176.600 -0.020 0.000 1.301 132 K CA 1.380 57.652 56.287 -0.024 0.000 0.985 132 K CB -1.640 30.845 32.500 -0.025 0.000 1.244 132 K HN 0.486 nan 8.250 nan 0.000 0.433 133 V N -0.138 119.763 119.914 -0.022 0.000 3.090 133 V HA 0.038 4.158 4.120 -0.001 0.000 0.237 133 V C 0.563 176.639 176.094 -0.031 0.000 1.209 133 V CA 0.446 62.731 62.300 -0.024 0.000 1.209 133 V CB 0.349 32.157 31.823 -0.024 0.000 0.971 133 V HN 0.156 nan 8.190 nan 0.000 0.477 134 D N 1.990 122.370 120.400 -0.033 0.000 2.304 134 D HA 0.211 4.851 4.640 -0.001 0.000 0.250 134 D C -0.398 175.877 176.300 -0.041 0.000 1.107 134 D CA 0.084 54.056 54.000 -0.047 0.000 0.885 134 D CB 0.601 41.372 40.800 -0.048 0.000 1.192 134 D HN 0.224 nan 8.370 nan 0.000 0.436 135 N N 1.505 120.161 118.700 -0.074 0.000 2.462 135 N HA 0.154 4.893 4.740 -0.001 0.000 0.242 135 N C -0.583 174.875 175.510 -0.086 0.000 1.010 135 N CA -0.296 52.720 53.050 -0.057 0.000 0.939 135 N CB 1.666 40.071 38.487 -0.138 0.000 1.127 135 N HN 0.099 nan 8.380 nan 0.000 0.509 136 V N 3.979 123.888 119.914 -0.008 0.000 2.465 136 V HA 0.391 4.511 4.120 -0.001 0.000 0.279 136 V C 0.577 176.674 176.094 0.005 0.000 1.045 136 V CA -0.453 61.831 62.300 -0.026 0.000 0.938 136 V CB 1.067 32.886 31.823 -0.007 0.000 0.986 136 V HN 0.441 nan 8.190 nan 0.000 0.467 137 I N 6.101 126.635 120.570 -0.059 0.000 2.382 137 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 137 I C -0.502 175.607 176.117 -0.013 0.000 1.007 137 I CA -0.260 61.017 61.300 -0.038 0.000 1.142 137 I CB 1.488 39.403 38.000 -0.141 0.000 1.289 137 I HN 0.417 nan 8.210 nan 0.000 0.453 138 I N 5.709 126.289 120.570 0.017 0.000 2.336 138 I HA 0.590 4.759 4.170 -0.001 0.000 0.292 138 I C 0.304 176.437 176.117 0.026 0.000 0.991 138 I CA -0.404 60.901 61.300 0.008 0.000 1.227 138 I CB 1.627 39.623 38.000 -0.006 0.000 1.366 138 I HN 0.581 nan 8.210 nan 0.000 0.466 139 A N 4.641 127.475 122.820 0.024 0.000 2.337 139 A HA 0.736 5.056 4.320 -0.001 0.000 0.329 139 A C -1.093 176.515 177.584 0.039 0.000 1.146 139 A CA -0.339 51.721 52.037 0.038 0.000 0.800 139 A CB 1.289 20.312 19.000 0.038 0.000 1.220 139 A HN 0.686 nan 8.150 nan 0.000 0.472 140 D N 2.050 122.478 120.400 0.048 0.000 2.688 140 D HA 0.388 5.028 4.640 -0.001 0.000 0.210 140 D C -2.374 173.960 176.300 0.057 0.000 1.333 140 D CA -0.964 53.066 54.000 0.049 0.000 0.920 140 D CB 1.988 42.808 40.800 0.035 0.000 1.554 140 D HN 0.080 nan 8.370 nan 0.000 0.579 141 P HA -0.085 nan 4.420 nan 0.000 0.216 141 P C 0.115 177.455 177.300 0.066 0.000 1.154 141 P CA 1.293 64.434 63.100 0.067 0.000 0.865 141 P CB 0.196 31.952 31.700 0.094 0.000 0.789 142 M N -0.899 118.736 119.600 0.059 0.000 2.395 142 M HA 0.357 4.836 4.480 -0.001 0.000 0.307 142 M C -0.525 175.790 176.300 0.026 0.000 1.091 142 M CA -0.647 54.679 55.300 0.043 0.000 0.919 142 M CB 2.202 34.821 32.600 0.031 0.000 1.662 142 M HN -0.222 nan 8.290 nan 0.000 0.440 143 I N 1.791 122.378 120.570 0.029 0.000 2.437 143 I HA 0.440 4.609 4.170 -0.001 0.000 0.279 143 I C 0.599 176.735 176.117 0.031 0.000 1.028 143 I CA -0.245 61.069 61.300 0.025 0.000 1.142 143 I CB 1.670 39.687 38.000 0.029 0.000 1.266 143 I HN 0.880 nan 8.210 nan 0.000 0.461 144 A N 4.027 126.860 122.820 0.022 0.000 2.054 144 A HA 0.036 4.355 4.320 -0.001 0.000 0.221 144 A C 1.849 179.517 177.584 0.139 0.000 1.587 144 A CA 1.188 53.253 52.037 0.045 0.000 0.664 144 A CB -0.521 18.460 19.000 -0.032 0.000 1.248 144 A HN 0.600 nan 8.150 nan 0.000 0.527 145 T N -3.625 111.008 114.554 0.132 0.000 3.107 145 T HA 0.449 4.799 4.350 -0.001 0.000 0.249 145 T C 1.033 175.823 174.700 0.149 0.000 1.096 145 T CA 1.164 63.423 62.100 0.265 0.000 1.012 145 T CB 0.334 69.315 68.868 0.188 0.000 0.977 145 T HN 1.895 nan 8.240 nan 0.000 0.527 146 A N 0.621 123.478 122.820 0.062 0.000 3.420 146 A HA -0.267 4.053 4.320 -0.001 0.000 0.269 146 A C 1.920 179.519 177.584 0.025 0.000 1.122 146 A CA 1.407 53.452 52.037 0.013 0.000 1.023 146 A CB -2.638 16.333 19.000 -0.048 0.000 1.099 146 A HN 0.602 nan 8.150 nan 0.000 0.860 147 S N -0.914 114.814 115.700 0.046 0.000 2.370 147 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 147 S C 1.914 176.529 174.600 0.024 0.000 1.033 147 S CA 2.102 60.328 58.200 0.044 0.000 1.011 147 S CB -0.420 62.813 63.200 0.055 0.000 0.852 147 S HN 0.858 nan 8.310 nan 0.000 0.457 148 T N 2.456 117.016 114.554 0.009 0.000 2.701 148 T HA 0.003 4.353 4.350 -0.001 0.000 0.263 148 T C 1.904 176.595 174.700 -0.015 0.000 1.040 148 T CA 1.049 63.141 62.100 -0.013 0.000 1.147 148 T CB -0.264 68.593 68.868 -0.019 0.000 0.865 148 T HN 0.183 nan 8.240 nan 0.000 0.426 149 M N 0.970 120.566 119.600 -0.005 0.000 2.108 149 M HA 0.009 4.489 4.480 -0.001 0.000 0.261 149 M C 2.305 178.601 176.300 -0.008 0.000 1.066 149 M CA 1.385 56.679 55.300 -0.010 0.000 1.107 149 M CB -1.430 31.168 32.600 -0.003 0.000 1.356 149 M HN 0.252 nan 8.290 nan 0.000 0.406 150 L N -0.734 120.504 121.223 0.025 0.000 2.042 150 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 150 L C 2.493 179.391 176.870 0.047 0.000 1.076 150 L CA 1.143 56.025 54.840 0.070 0.000 0.749 150 L CB -0.788 41.325 42.059 0.090 0.000 0.893 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 K N 0.183 120.595 120.400 0.020 0.000 2.057 151 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 151 K C 1.830 178.418 176.600 -0.019 0.000 1.049 151 K CA 1.342 57.633 56.287 0.007 0.000 0.931 151 K CB -0.401 32.094 32.500 -0.009 0.000 0.714 151 K HN 0.057 nan 8.250 nan 0.000 0.440 152 V N 0.841 120.731 119.914 -0.041 0.000 2.270 152 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 152 V C 2.295 178.348 176.094 -0.067 0.000 1.043 152 V CA 1.726 63.989 62.300 -0.061 0.000 1.014 152 V CB -0.446 31.337 31.823 -0.066 0.000 0.645 152 V HN 0.255 nan 8.190 nan 0.000 0.447 153 L N 0.009 121.178 121.223 -0.090 0.000 2.127 153 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 153 L C 2.572 179.373 176.870 -0.115 0.000 1.089 153 L CA 1.870 56.602 54.840 -0.179 0.000 0.757 153 L CB -0.640 41.205 42.059 -0.357 0.000 0.899 153 L HN 0.457 nan 8.230 nan 0.000 0.434 154 E N 0.730 120.924 120.200 -0.009 0.000 2.284 154 E HA -0.276 4.074 4.350 -0.001 0.000 0.200 154 E C 1.422 178.040 176.600 0.030 0.000 1.008 154 E CA 1.725 58.162 56.400 0.061 0.000 0.829 154 E CB 0.195 29.932 29.700 0.062 0.000 0.744 154 E HN 0.742 nan 8.360 nan 0.000 0.491 155 E N -2.022 118.171 120.200 -0.011 0.000 2.676 155 E HA 0.055 4.405 4.350 -0.001 0.000 0.225 155 E C 1.331 177.913 176.600 -0.029 0.000 0.944 155 E CA 0.023 56.415 56.400 -0.014 0.000 1.156 155 E CB 0.515 30.203 29.700 -0.019 0.000 1.117 155 E HN 0.032 nan 8.360 nan 0.000 0.523 156 V N 0.894 120.779 119.914 -0.049 0.000 2.649 156 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 156 V C 2.222 178.298 176.094 -0.029 0.000 1.054 156 V CA 1.129 63.400 62.300 -0.047 0.000 1.073 156 V CB 0.323 32.108 31.823 -0.064 0.000 0.699 156 V HN 0.203 nan 8.190 nan 0.000 0.463 157 V N 0.127 120.022 119.914 -0.032 0.000 2.407 157 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 157 V C 2.428 178.533 176.094 0.019 0.000 1.055 157 V CA 1.870 64.180 62.300 0.017 0.000 1.049 157 V CB -0.797 31.063 31.823 0.061 0.000 0.662 157 V HN 0.555 nan 8.190 nan 0.000 0.455 158 K N 0.775 121.182 120.400 0.013 0.000 2.059 158 K HA -0.231 4.089 4.320 -0.001 0.000 0.212 158 K C 2.161 178.757 176.600 -0.006 0.000 1.050 158 K CA 1.782 58.073 56.287 0.007 0.000 0.927 158 K CB -0.511 31.991 32.500 0.002 0.000 0.714 158 K HN 0.495 nan 8.250 nan 0.000 0.447 159 A N 1.445 124.258 122.820 -0.012 0.000 2.216 159 A HA -0.152 4.167 4.320 -0.001 0.000 0.214 159 A C 0.526 178.098 177.584 -0.020 0.000 1.160 159 A CA 0.871 52.898 52.037 -0.017 0.000 0.725 159 A CB -0.740 18.247 19.000 -0.021 0.000 0.784 159 A HN 0.614 nan 8.150 nan 0.000 0.472 160 N N -1.207 117.481 118.700 -0.021 0.000 2.642 160 N HA -0.112 4.627 4.740 -0.001 0.000 0.269 160 N C -2.755 172.736 175.510 -0.031 0.000 1.073 160 N CA 0.504 53.531 53.050 -0.038 0.000 0.748 160 N CB -0.794 37.665 38.487 -0.046 0.000 0.894 160 N HN 0.266 nan 8.380 nan 0.000 0.548 161 P HA 0.058 nan 4.420 nan 0.000 0.275 161 P C 0.652 177.952 177.300 -0.000 0.000 1.266 161 P CA -0.491 62.608 63.100 -0.003 0.000 0.793 161 P CB 0.649 32.358 31.700 0.015 0.000 1.074 162 K N 0.372 120.774 120.400 0.002 0.000 2.026 162 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 162 K C 0.305 176.932 176.600 0.045 0.000 1.048 162 K CA 1.424 57.717 56.287 0.009 0.000 0.929 162 K CB 0.150 32.651 32.500 0.001 0.000 0.713 162 K HN 0.318 nan 8.250 nan 0.000 0.439 163 R N -0.617 119.922 120.500 0.065 0.000 2.764 163 R HA 0.485 4.824 4.340 -0.001 0.000 0.270 163 R C -1.153 175.224 176.300 0.128 0.000 1.014 163 R CA -0.781 55.382 56.100 0.104 0.000 0.904 163 R CB 1.846 32.147 30.300 0.003 0.000 1.236 163 R HN 0.012 nan 8.270 nan 0.000 0.466 164 I N 2.146 122.800 120.570 0.139 0.000 2.497 164 I HA 0.308 4.477 4.170 -0.001 0.000 0.284 164 I C -1.339 174.823 176.117 0.074 0.000 1.060 164 I CA -0.637 60.736 61.300 0.120 0.000 1.071 164 I CB 1.346 39.406 38.000 0.100 0.000 1.216 164 I HN 0.412 nan 8.210 nan 0.000 0.442 165 Y N 6.182 126.487 120.300 0.008 0.000 2.361 165 Y HA 0.583 5.133 4.550 -0.001 0.000 0.332 165 Y C 0.167 176.090 175.900 0.037 0.000 1.101 165 Y CA -0.546 57.582 58.100 0.048 0.000 1.137 165 Y CB 1.641 40.036 38.460 -0.109 0.000 1.207 165 Y HN 0.324 nan 8.280 nan 0.000 0.463 166 I N 3.292 124.016 120.570 0.256 0.000 2.474 166 I HA 0.511 4.680 4.170 -0.001 0.000 0.294 166 I C -1.166 175.082 176.117 0.218 0.000 1.005 166 I CA -1.004 60.394 61.300 0.164 0.000 1.113 166 I CB 1.736 39.798 38.000 0.104 0.000 1.289 166 I HN 0.211 nan 8.210 nan 0.000 0.436 167 V N 4.765 124.765 119.914 0.145 0.000 2.531 167 V HA 0.627 4.747 4.120 -0.001 0.000 0.301 167 V C -0.337 175.824 176.094 0.112 0.000 1.034 167 V CA -0.396 61.994 62.300 0.150 0.000 0.865 167 V CB 1.791 33.664 31.823 0.084 0.000 0.995 167 V HN 0.896 nan 8.190 nan 0.000 0.424 168 S N 4.233 120.008 115.700 0.124 0.000 2.607 168 S HA 0.656 5.125 4.470 -0.001 0.000 0.273 168 S C 0.158 174.810 174.600 0.087 0.000 1.148 168 S CA -0.828 57.425 58.200 0.089 0.000 0.833 168 S CB 1.890 65.138 63.200 0.080 0.000 1.130 168 S HN 0.263 nan 8.310 nan 0.000 0.470 169 I N 0.373 120.981 120.570 0.063 0.000 2.429 169 I HA 0.352 4.521 4.170 -0.001 0.000 0.247 169 I C 0.556 176.708 176.117 0.058 0.000 1.099 169 I CA 0.985 62.316 61.300 0.051 0.000 1.422 169 I CB -0.868 37.145 38.000 0.023 0.000 1.112 169 I HN 0.584 nan 8.210 nan 0.000 0.430 170 I N -0.076 120.530 120.570 0.060 0.000 2.619 170 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 170 I C -0.704 175.446 176.117 0.056 0.000 1.100 170 I CA -0.210 61.124 61.300 0.058 0.000 1.043 170 I CB 2.272 40.308 38.000 0.060 0.000 1.239 170 I HN -0.140 nan 8.210 nan 0.000 0.420 171 S N 2.574 118.305 115.700 0.052 0.000 2.536 171 S HA 0.489 4.958 4.470 -0.001 0.000 0.287 171 S C -0.366 174.264 174.600 0.049 0.000 1.101 171 S CA -0.784 57.444 58.200 0.047 0.000 0.950 171 S CB 2.007 65.233 63.200 0.043 0.000 1.056 171 S HN 0.733 nan 8.310 nan 0.000 0.481 172 S N 0.745 116.481 115.700 0.059 0.000 2.592 172 S HA 0.253 4.723 4.470 -0.001 0.000 0.271 172 S C 0.966 175.611 174.600 0.075 0.000 1.326 172 S CA -0.520 57.727 58.200 0.078 0.000 1.024 172 S CB 0.861 64.132 63.200 0.117 0.000 0.921 172 S HN 0.859 nan 8.310 nan 0.000 0.527 173 E N 0.899 121.145 120.200 0.076 0.000 2.130 173 E HA -0.259 4.091 4.350 -0.001 0.000 0.196 173 E C 1.474 178.122 176.600 0.080 0.000 0.998 173 E CA 1.483 57.919 56.400 0.061 0.000 0.806 173 E CB -0.276 29.460 29.700 0.060 0.000 0.738 173 E HN 0.891 nan 8.360 nan 0.000 0.459 174 Y N 0.430 120.731 120.300 0.001 0.000 2.145 174 Y HA -0.106 4.443 4.550 -0.001 0.000 0.286 174 Y C 2.133 178.033 175.900 -0.000 0.000 1.145 174 Y CA 2.124 60.224 58.100 -0.000 0.000 1.148 174 Y CB -0.854 37.607 38.460 0.002 0.000 0.981 174 Y HN 0.068 nan 8.280 nan 0.000 0.507 175 G N -0.304 108.460 108.800 -0.060 0.000 2.433 175 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 175 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 175 G C 1.747 176.559 174.900 -0.147 0.000 1.186 175 G CA 1.621 46.633 45.100 -0.147 0.000 0.779 175 G HN 0.368 nan 8.290 nan 0.000 0.543 176 V N 1.871 121.741 119.914 -0.073 0.000 2.324 176 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 176 V C 2.650 178.685 176.094 -0.099 0.000 1.060 176 V CA 2.051 64.314 62.300 -0.062 0.000 1.042 176 V CB -0.509 31.294 31.823 -0.032 0.000 0.650 176 V HN 0.355 nan 8.190 nan 0.000 0.450 177 N N -0.044 118.579 118.700 -0.128 0.000 2.244 177 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 177 N C 1.832 177.228 175.510 -0.190 0.000 1.016 177 N CA 1.180 54.148 53.050 -0.137 0.000 0.866 177 N CB -0.286 38.135 38.487 -0.111 0.000 0.980 177 N HN 0.511 nan 8.380 nan 0.000 0.430 178 K N 0.718 120.935 120.400 -0.305 0.000 2.103 178 K HA 0.080 4.399 4.320 -0.001 0.000 0.204 178 K C 1.932 178.430 176.600 -0.171 0.000 1.052 178 K CA 0.568 56.669 56.287 -0.309 0.000 0.945 178 K CB 0.083 32.278 32.500 -0.509 0.000 0.722 178 K HN 0.067 nan 8.250 nan 0.000 0.443 179 I N 0.841 121.338 120.570 -0.122 0.000 2.162 179 I HA -0.252 3.917 4.170 -0.001 0.000 0.238 179 I C 2.018 178.112 176.117 -0.037 0.000 1.076 179 I CA 0.957 62.240 61.300 -0.028 0.000 1.353 179 I CB -0.153 37.839 38.000 -0.014 0.000 1.063 179 I HN 0.113 nan 8.210 nan 0.000 0.408 180 L N 0.684 121.862 121.223 -0.075 0.000 2.353 180 L HA -0.154 4.185 4.340 -0.001 0.000 0.220 180 L C 2.516 179.326 176.870 -0.100 0.000 1.133 180 L CA 1.240 56.024 54.840 -0.093 0.000 0.798 180 L CB -0.569 41.432 42.059 -0.095 0.000 0.922 180 L HN 0.392 nan 8.230 nan 0.000 0.445 181 S N -1.115 114.519 115.700 -0.110 0.000 2.501 181 S HA -0.075 4.395 4.470 -0.001 0.000 0.220 181 S C 1.840 176.352 174.600 -0.147 0.000 0.997 181 S CA 0.244 58.378 58.200 -0.109 0.000 0.919 181 S CB 0.175 63.313 63.200 -0.103 0.000 0.778 181 S HN 0.220 nan 8.310 nan 0.000 0.523 182 K N 0.952 121.221 120.400 -0.219 0.000 2.242 182 K HA 0.221 4.540 4.320 -0.001 0.000 0.200 182 K C -0.588 175.650 176.600 -0.603 0.000 1.050 182 K CA 0.488 56.512 56.287 -0.438 0.000 0.981 182 K CB -0.020 32.148 32.500 -0.553 0.000 0.795 182 K HN 0.525 nan 8.250 nan 0.000 0.477 183 Y N -0.169 120.051 120.300 -0.133 0.000 2.535 183 Y HA 0.324 4.873 4.550 -0.001 0.000 0.351 183 Y C -2.190 173.425 175.900 -0.474 0.000 1.050 183 Y CA -2.203 55.700 58.100 -0.328 0.000 1.168 183 Y CB 1.661 39.765 38.460 -0.592 0.000 1.116 183 Y HN 0.040 nan 8.280 nan 0.000 0.654 184 P HA -0.216 nan 4.420 nan 0.000 0.220 184 P C 1.173 178.434 177.300 -0.064 0.000 1.144 184 P CA 1.574 64.643 63.100 -0.052 0.000 0.800 184 P CB -0.149 31.570 31.700 0.030 0.000 0.772 185 F N -2.668 117.292 119.950 0.016 0.000 2.710 185 F HA 0.208 4.734 4.527 -0.001 0.000 0.298 185 F C 0.846 176.638 175.800 -0.013 0.000 1.137 185 F CA -0.533 57.460 58.000 -0.012 0.000 1.444 185 F CB -1.129 37.892 39.000 0.036 0.000 1.111 185 F HN -0.260 nan 8.300 nan 0.000 0.580 186 I N 1.154 121.391 120.570 -0.555 0.000 2.692 186 I HA -0.069 4.101 4.170 -0.001 0.000 0.284 186 I C -0.622 175.431 176.117 -0.107 0.000 1.159 186 I CA -0.140 60.981 61.300 -0.299 0.000 1.423 186 I CB 0.362 38.152 38.000 -0.351 0.000 1.380 186 I HN 0.023 nan 8.210 nan 0.000 0.580 187 Y N 6.324 126.523 120.300 -0.169 0.000 2.518 187 Y HA 0.253 4.802 4.550 -0.001 0.000 0.344 187 Y C -0.041 175.975 175.900 0.193 0.000 0.982 187 Y CA -0.807 57.276 58.100 -0.027 0.000 1.234 187 Y CB 0.911 39.125 38.460 -0.410 0.000 1.114 187 Y HN 0.340 nan 8.280 nan 0.000 0.515 188 L N 5.556 126.948 121.223 0.281 0.000 2.257 188 L HA 0.495 4.834 4.340 -0.001 0.000 0.290 188 L C -1.555 175.495 176.870 0.300 0.000 1.044 188 L CA -0.694 54.305 54.840 0.265 0.000 0.810 188 L CB -0.504 41.611 42.059 0.093 0.000 1.193 188 L HN 0.244 nan 8.230 nan 0.000 0.425 189 F N 3.587 123.660 119.950 0.204 0.000 2.436 189 F HA 0.724 5.251 4.527 -0.001 0.000 0.340 189 F C 0.700 176.580 175.800 0.133 0.000 1.113 189 F CA -0.300 57.820 58.000 0.200 0.000 1.022 189 F CB 2.033 41.134 39.000 0.168 0.000 1.128 189 F HN 0.512 nan 8.300 nan 0.000 0.466 190 T N 2.015 116.708 114.554 0.232 0.000 2.889 190 T HA 0.380 4.730 4.350 -0.001 0.000 0.315 190 T C 0.247 175.023 174.700 0.127 0.000 1.291 190 T CA -0.483 61.711 62.100 0.156 0.000 1.028 190 T CB 1.422 70.351 68.868 0.102 0.000 1.235 190 T HN 0.221 nan 8.240 nan 0.000 0.491 191 V N 1.761 121.737 119.914 0.104 0.000 2.649 191 V HA 0.507 4.627 4.120 -0.001 0.000 0.248 191 V C 1.034 177.166 176.094 0.063 0.000 1.054 191 V CA 1.361 63.712 62.300 0.085 0.000 1.073 191 V CB -0.278 31.586 31.823 0.069 0.000 0.699 191 V HN 0.983 nan 8.190 nan 0.000 0.463 192 A N -0.502 122.351 122.820 0.056 0.000 2.604 192 A HA 0.756 5.076 4.320 -0.001 0.000 0.295 192 A C -1.270 176.339 177.584 0.042 0.000 1.067 192 A CA -0.464 51.599 52.037 0.044 0.000 0.683 192 A CB 1.368 20.392 19.000 0.041 0.000 1.281 192 A HN 0.122 nan 8.150 nan 0.000 0.407 193 I N 2.286 122.875 120.570 0.033 0.000 2.382 193 I HA 0.274 4.443 4.170 -0.001 0.000 0.285 193 I C -0.992 175.145 176.117 0.033 0.000 1.007 193 I CA -0.613 60.706 61.300 0.032 0.000 1.142 193 I CB 1.532 39.544 38.000 0.020 0.000 1.289 193 I HN 0.512 nan 8.210 nan 0.000 0.453 194 D N 8.578 129.003 120.400 0.041 0.000 2.264 194 D HA 0.201 4.841 4.640 -0.001 0.000 0.249 194 D C -1.260 175.066 176.300 0.043 0.000 1.070 194 D CA -1.770 52.255 54.000 0.041 0.000 0.912 194 D CB 1.443 42.271 40.800 0.046 0.000 1.193 194 D HN 0.268 nan 8.370 nan 0.000 0.427 195 P HA -0.139 nan 4.420 nan 0.000 0.214 195 P C 0.071 177.397 177.300 0.043 0.000 1.162 195 P CA 1.438 64.560 63.100 0.037 0.000 0.879 195 P CB 0.533 32.249 31.700 0.028 0.000 0.786 196 E N -1.152 119.072 120.200 0.039 0.000 2.423 196 E HA 0.637 4.987 4.350 -0.001 0.000 0.269 196 E C -0.890 175.733 176.600 0.039 0.000 0.948 196 E CA -1.117 55.303 56.400 0.033 0.000 0.802 196 E CB 1.450 31.162 29.700 0.019 0.000 1.339 196 E HN -0.073 nan 8.360 nan 0.000 0.445 197 L N 1.251 122.487 121.223 0.021 0.000 2.341 197 L HA 0.460 4.799 4.340 -0.001 0.000 0.267 197 L C -0.243 176.644 176.870 0.028 0.000 1.009 197 L CA -1.168 53.691 54.840 0.031 0.000 0.819 197 L CB 1.629 43.688 42.059 0.001 0.000 1.323 197 L HN 0.696 nan 8.230 nan 0.000 0.425 198 N N -0.594 118.145 118.700 0.065 0.000 2.566 198 N HA 0.202 4.942 4.740 -0.001 0.000 0.299 198 N C 0.230 175.769 175.510 0.050 0.000 1.277 198 N CA -0.764 52.318 53.050 0.054 0.000 0.965 198 N CB 0.173 38.701 38.487 0.067 0.000 1.142 198 N HN 0.383 nan 8.380 nan 0.000 0.596 199 N N -0.378 118.344 118.700 0.038 0.000 2.364 199 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 199 N C 0.373 175.920 175.510 0.061 0.000 1.022 199 N CA 0.927 53.996 53.050 0.031 0.000 0.883 199 N CB -0.031 38.467 38.487 0.018 0.000 0.965 199 N HN 0.595 nan 8.380 nan 0.000 0.438 200 K N -0.219 120.249 120.400 0.114 0.000 2.393 200 K HA 0.145 4.465 4.320 -0.001 0.000 0.193 200 K C 0.683 177.427 176.600 0.239 0.000 1.026 200 K CA 0.299 56.697 56.287 0.185 0.000 1.064 200 K CB 0.600 33.223 32.500 0.204 0.000 0.833 200 K HN 0.142 nan 8.250 nan 0.000 0.521 201 G N 1.230 110.131 108.800 0.168 0.000 2.164 201 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.212 201 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.212 201 G C -0.742 174.125 174.900 -0.056 0.000 1.031 201 G CA -0.455 44.672 45.100 0.046 0.000 0.730 201 G HN 0.161 nan 8.290 nan 0.000 0.501 202 Y N -0.484 119.826 120.300 0.017 0.000 2.387 202 Y HA 0.655 5.204 4.550 -0.001 0.000 0.336 202 Y C 1.257 177.171 175.900 0.023 0.000 1.067 202 Y CA -1.248 56.865 58.100 0.021 0.000 1.114 202 Y CB 1.071 39.538 38.460 0.012 0.000 1.208 202 Y HN 0.172 nan 8.280 nan 0.000 0.458 203 I N 4.564 125.202 120.570 0.114 0.000 2.556 203 I HA 0.089 4.258 4.170 -0.001 0.000 0.284 203 I C -0.662 175.516 176.117 0.101 0.000 1.114 203 I CA 0.202 61.555 61.300 0.089 0.000 1.418 203 I CB 0.266 38.306 38.000 0.066 0.000 1.394 203 I HN 0.309 nan 8.210 nan 0.000 0.552 204 L N 8.507 129.775 121.223 0.074 0.000 2.333 204 L HA 0.346 4.685 4.340 -0.001 0.000 0.280 204 L C -1.797 175.101 176.870 0.046 0.000 1.004 204 L CA -1.361 53.513 54.840 0.058 0.000 0.820 204 L CB 1.808 43.895 42.059 0.047 0.000 1.247 204 L HN 0.330 nan 8.230 nan 0.000 0.416 205 P HA -0.060 nan 4.420 nan 0.000 0.217 205 P C 0.913 178.244 177.300 0.052 0.000 1.150 205 P CA 1.106 64.229 63.100 0.038 0.000 0.832 205 P CB 0.225 31.943 31.700 0.029 0.000 0.787 206 G N 0.099 108.935 108.800 0.061 0.000 2.564 206 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.273 206 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.273 206 G C -0.197 174.752 174.900 0.081 0.000 1.242 206 G CA 0.373 45.521 45.100 0.079 0.000 0.951 206 G HN 0.399 nan 8.290 nan 0.000 0.564 207 L N -2.646 118.640 121.223 0.105 0.000 3.631 207 L HA 0.695 5.034 4.340 -0.001 0.000 0.346 207 L C 1.054 177.972 176.870 0.080 0.000 1.329 207 L CA 0.737 55.643 54.840 0.109 0.000 1.018 207 L CB 0.046 42.218 42.059 0.189 0.000 1.412 207 L HN 2.800 nan 8.230 nan 0.000 0.618 208 G N 0.503 109.360 108.800 0.094 0.000 2.587 208 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.212 208 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.212 208 G C -0.985 174.025 174.900 0.182 0.000 1.327 208 G CA 0.008 45.154 45.100 0.077 0.000 0.898 208 G HN 0.552 nan 8.290 nan 0.000 0.551 209 D N 0.689 121.176 120.400 0.146 0.000 2.316 209 D HA 0.656 5.295 4.640 -0.001 0.000 0.245 209 D C 1.402 177.717 176.300 0.025 0.000 1.171 209 D CA 1.065 55.192 54.000 0.211 0.000 0.856 209 D CB 0.986 41.917 40.800 0.219 0.000 1.090 209 D HN 0.988 nan 8.370 nan 0.000 0.476 210 A N 3.643 126.501 122.820 0.063 0.000 1.903 210 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 210 A C 2.136 179.693 177.584 -0.044 0.000 1.191 210 A CA 2.012 54.083 52.037 0.056 0.000 0.638 210 A CB -1.288 17.801 19.000 0.149 0.000 0.823 210 A HN 0.697 nan 8.150 nan 0.000 0.451 211 G N -0.699 108.133 108.800 0.053 0.000 2.446 211 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.217 211 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.217 211 G C 1.444 176.353 174.900 0.015 0.000 1.168 211 G CA 1.293 46.471 45.100 0.132 0.000 0.771 211 G HN 0.577 nan 8.290 nan 0.000 0.551 212 D N 0.118 120.500 120.400 -0.031 0.000 2.117 212 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 212 D C 2.507 178.654 176.300 -0.256 0.000 0.982 212 D CA 0.484 54.436 54.000 -0.081 0.000 0.828 212 D CB -0.009 40.756 40.800 -0.057 0.000 0.967 212 D HN 0.021 nan 8.370 nan 0.000 0.464 213 R N 0.366 120.588 120.500 -0.465 0.000 2.193 213 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 213 R C 1.852 177.610 176.300 -0.903 0.000 1.110 213 R CA 0.857 56.418 56.100 -0.899 0.000 0.988 213 R CB -0.478 28.785 30.300 -1.729 0.000 0.871 213 R HN 0.208 nan 8.270 nan 0.000 0.458 214 A N -0.976 121.431 122.820 -0.688 0.000 1.973 214 A HA 0.158 4.478 4.320 -0.001 0.000 0.210 214 A C 1.278 178.388 177.584 -0.790 0.000 1.200 214 A CA 0.253 51.879 52.037 -0.685 0.000 0.707 214 A CB 0.126 18.533 19.000 -0.988 0.000 0.862 214 A HN 0.238 nan 8.150 nan 0.000 0.461 215 F N -0.621 119.325 119.950 -0.007 0.000 2.746 215 F HA 0.346 4.873 4.527 -0.001 0.000 0.320 215 F C 1.526 177.318 175.800 -0.014 0.000 1.097 215 F CA -0.286 57.716 58.000 0.004 0.000 1.195 215 F CB 0.162 39.171 39.000 0.015 0.000 1.056 215 F HN 0.217 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.827 108.800 0.045 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.113 45.100 0.022 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925