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 1xtv_1_A 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 0.000 177.150 177.300 -0.249 0.000 1.155 2 P CA 0.000 62.899 63.100 -0.334 0.000 0.800 2 P CB 0.000 31.462 31.700 -0.397 0.000 0.726 3 L N 2.492 123.511 121.223 -0.339 0.000 2.316 3 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 3 L C -1.691 174.936 176.870 -0.405 0.000 1.006 3 L CA -0.427 54.262 54.840 -0.252 0.000 0.836 3 L CB 0.591 42.544 42.059 -0.176 0.000 1.221 3 L HN 0.307 nan 8.230 nan 0.000 0.418 4 Y N 4.656 124.742 120.300 -0.357 0.000 2.491 4 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 4 Y C -0.013 175.759 175.900 -0.213 0.000 0.969 4 Y CA -0.709 57.137 58.100 -0.422 0.000 1.241 4 Y CB 1.468 39.299 38.460 -1.048 0.000 1.105 4 Y HN 0.274 nan 8.280 nan 0.000 0.503 5 V N 5.828 125.746 119.914 0.007 0.000 2.339 5 V HA 0.148 4.268 4.120 -0.000 0.000 0.261 5 V C 0.191 176.342 176.094 0.096 0.000 1.058 5 V CA -0.535 61.798 62.300 0.054 0.000 0.897 5 V CB 0.125 31.959 31.823 0.019 0.000 1.052 5 V HN 0.513 nan 8.190 nan 0.000 0.480 6 I N 5.849 126.508 120.570 0.148 0.000 2.278 6 I HA 0.182 4.352 4.170 -0.000 0.000 0.300 6 I C 0.473 176.659 176.117 0.116 0.000 1.174 6 I CA 0.182 61.577 61.300 0.159 0.000 1.347 6 I CB -0.096 38.032 38.000 0.213 0.000 1.473 6 I HN 0.645 nan 8.210 nan 0.000 0.595 7 D N 6.061 126.515 120.400 0.090 0.000 2.683 7 D HA 0.230 4.870 4.640 -0.000 0.000 0.309 7 D C -0.057 176.284 176.300 0.069 0.000 1.238 7 D CA -0.460 53.584 54.000 0.072 0.000 0.936 7 D CB 0.792 41.625 40.800 0.055 0.000 1.001 7 D HN 0.320 nan 8.370 nan 0.000 0.505 8 K N 0.855 121.301 120.400 0.078 0.000 2.098 8 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 8 K C -1.748 174.892 176.600 0.066 0.000 0.973 8 K CA -1.988 54.342 56.287 0.072 0.000 0.898 8 K CB 1.703 34.253 32.500 0.084 0.000 1.057 8 K HN -0.232 nan 8.250 nan 0.000 0.447 9 P HA -0.255 nan 4.420 nan 0.000 0.217 9 P C 1.182 178.529 177.300 0.079 0.000 1.158 9 P CA 1.178 64.314 63.100 0.060 0.000 0.887 9 P CB 0.122 31.846 31.700 0.040 0.000 0.792 10 I N -0.769 119.834 120.570 0.054 0.000 2.315 10 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 10 I C 1.961 178.133 176.117 0.092 0.000 1.117 10 I CA 2.075 63.404 61.300 0.049 0.000 1.404 10 I CB -1.178 36.823 38.000 0.002 0.000 1.071 10 I HN 0.022 nan 8.210 nan 0.000 0.419 11 T N -1.856 112.746 114.554 0.081 0.000 2.904 11 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 11 T C 1.965 176.709 174.700 0.073 0.000 1.059 11 T CA 1.092 63.238 62.100 0.077 0.000 1.137 11 T CB -0.742 68.175 68.868 0.082 0.000 0.879 11 T HN 0.350 nan 8.240 nan 0.000 0.467 12 L N 0.274 121.544 121.223 0.078 0.000 2.217 12 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 12 L C 2.995 179.897 176.870 0.054 0.000 1.107 12 L CA 1.191 56.066 54.840 0.059 0.000 0.783 12 L CB -0.745 41.348 42.059 0.056 0.000 0.919 12 L HN 0.444 nan 8.230 nan 0.000 0.442 13 H N 0.940 120.013 119.070 0.005 0.000 2.357 13 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 13 H C 2.204 177.525 175.328 -0.011 0.000 1.082 13 H CA 1.588 57.635 56.048 -0.002 0.000 1.342 13 H CB 0.240 30.000 29.762 -0.004 0.000 1.389 13 H HN 0.288 nan 8.280 nan 0.000 0.511 14 I N 0.401 121.018 120.570 0.078 0.000 2.202 14 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 14 I C 2.676 178.747 176.117 -0.076 0.000 1.091 14 I CA 0.561 61.865 61.300 0.006 0.000 1.368 14 I CB -0.254 37.762 38.000 0.027 0.000 1.058 14 I HN 0.181 nan 8.210 nan 0.000 0.410 15 L N 0.710 121.907 121.223 -0.043 0.000 2.129 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 15 L C 2.349 179.188 176.870 -0.051 0.000 1.087 15 L CA 2.078 56.892 54.840 -0.042 0.000 0.757 15 L CB -0.886 41.171 42.059 -0.003 0.000 0.896 15 L HN 0.177 nan 8.230 nan 0.000 0.434 16 T N -0.987 113.518 114.554 -0.081 0.000 2.951 16 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 16 T C 1.754 176.401 174.700 -0.088 0.000 1.073 16 T CA 1.009 63.058 62.100 -0.085 0.000 1.134 16 T CB -0.067 68.725 68.868 -0.127 0.000 0.884 16 T HN 0.433 nan 8.240 nan 0.000 0.479 17 Q N 0.902 120.625 119.800 -0.128 0.000 2.096 17 Q HA 0.154 4.494 4.340 -0.000 0.000 0.197 17 Q C 2.490 178.476 176.000 -0.022 0.000 0.964 17 Q CA 0.809 56.560 55.803 -0.086 0.000 0.838 17 Q CB -0.561 28.112 28.738 -0.107 0.000 0.906 17 Q HN 0.478 nan 8.270 nan 0.000 0.444 18 L N 0.349 121.521 121.223 -0.085 0.000 2.017 18 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 18 L C 2.717 179.684 176.870 0.163 0.000 1.073 18 L CA 1.239 56.033 54.840 -0.076 0.000 0.745 18 L CB -0.510 41.392 42.059 -0.262 0.000 0.894 18 L HN 0.141 nan 8.230 nan 0.000 0.432 19 R N -0.078 120.473 120.500 0.085 0.000 2.091 19 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 19 R C 0.819 177.189 176.300 0.116 0.000 1.136 19 R CA 0.693 56.855 56.100 0.103 0.000 0.959 19 R CB -0.506 29.829 30.300 0.059 0.000 0.856 19 R HN 0.326 nan 8.270 nan 0.000 0.437 20 D N 1.660 122.122 120.400 0.103 0.000 2.472 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.248 20 D C 0.774 177.179 176.300 0.174 0.000 1.174 20 D CA 0.387 54.469 54.000 0.135 0.000 0.883 20 D CB 0.879 41.743 40.800 0.106 0.000 1.149 20 D HN 0.256 nan 8.370 nan 0.000 0.488 21 K N 3.347 123.852 120.400 0.174 0.000 2.283 21 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 21 K C 1.078 177.704 176.600 0.042 0.000 1.048 21 K CA 0.935 57.265 56.287 0.073 0.000 0.948 21 K CB -0.231 32.259 32.500 -0.018 0.000 0.742 21 K HN 0.391 nan 8.250 nan 0.000 0.458 22 Y N 2.473 122.788 120.300 0.025 0.000 2.553 22 Y HA 0.057 4.607 4.550 -0.000 0.000 0.303 22 Y C 0.325 176.243 175.900 0.030 0.000 1.194 22 Y CA 0.198 58.310 58.100 0.020 0.000 1.305 22 Y CB -0.165 38.304 38.460 0.015 0.000 1.045 22 Y HN -0.071 nan 8.280 nan 0.000 0.514 23 T N 1.657 116.318 114.554 0.179 0.000 2.780 23 T HA 0.177 4.527 4.350 -0.000 0.000 0.294 23 T C -0.104 174.665 174.700 0.115 0.000 0.949 23 T CA -0.897 61.295 62.100 0.152 0.000 1.074 23 T CB 0.306 69.285 68.868 0.186 0.000 0.910 23 T HN 0.248 nan 8.240 nan 0.000 0.501 24 D N 1.715 122.169 120.400 0.090 0.000 2.377 24 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 24 D C 1.405 177.747 176.300 0.070 0.000 1.196 24 D CA -0.693 53.337 54.000 0.051 0.000 0.962 24 D CB 0.643 41.469 40.800 0.043 0.000 1.127 24 D HN 0.567 nan 8.370 nan 0.000 0.471 25 Q N 0.090 119.896 119.800 0.011 0.000 2.226 25 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 25 Q C 1.735 177.776 176.000 0.068 0.000 0.975 25 Q CA 1.161 56.964 55.803 -0.001 0.000 0.866 25 Q CB -0.412 28.276 28.738 -0.083 0.000 0.915 25 Q HN 0.646 nan 8.270 nan 0.000 0.440 26 I N 1.032 121.640 120.570 0.062 0.000 2.202 26 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 26 I C 1.680 177.839 176.117 0.071 0.000 1.091 26 I CA 1.022 62.359 61.300 0.062 0.000 1.368 26 I CB -0.356 37.673 38.000 0.049 0.000 1.058 26 I HN 0.307 nan 8.210 nan 0.000 0.410 27 N N 0.571 119.319 118.700 0.080 0.000 2.270 27 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 27 N C 1.721 177.272 175.510 0.069 0.000 1.016 27 N CA 1.045 54.135 53.050 0.066 0.000 0.870 27 N CB -0.394 38.131 38.487 0.064 0.000 0.979 27 N HN 0.246 nan 8.380 nan 0.000 0.431 28 F N 2.136 122.069 119.950 -0.028 0.000 2.075 28 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 28 F C 2.394 178.162 175.800 -0.053 0.000 1.113 28 F CA 1.394 59.366 58.000 -0.046 0.000 1.218 28 F CB 0.042 38.995 39.000 -0.077 0.000 0.984 28 F HN -0.113 nan 8.300 nan 0.000 0.472 29 R N 0.298 120.908 120.500 0.183 0.000 2.120 29 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 29 R C 2.368 178.675 176.300 0.011 0.000 1.123 29 R CA 1.498 57.650 56.100 0.086 0.000 0.975 29 R CB -0.365 29.983 30.300 0.081 0.000 0.866 29 R HN 0.308 nan 8.270 nan 0.000 0.446 30 K N 0.716 121.121 120.400 0.008 0.000 2.026 30 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 30 K C 1.496 178.072 176.600 -0.040 0.000 1.048 30 K CA 1.599 57.882 56.287 -0.006 0.000 0.929 30 K CB -0.041 32.462 32.500 0.006 0.000 0.713 30 K HN 0.117 nan 8.250 nan 0.000 0.439 31 N N 1.112 119.759 118.700 -0.089 0.000 2.188 31 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 31 N C 1.972 177.404 175.510 -0.130 0.000 1.018 31 N CA 0.989 53.969 53.050 -0.117 0.000 0.858 31 N CB -0.154 38.223 38.487 -0.183 0.000 0.989 31 N HN 0.246 nan 8.380 nan 0.000 0.426 32 L N 0.640 121.760 121.223 -0.171 0.000 2.083 32 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 32 L C 2.183 179.027 176.870 -0.043 0.000 1.083 32 L CA 0.837 55.607 54.840 -0.116 0.000 0.752 32 L CB -0.402 41.606 42.059 -0.084 0.000 0.899 32 L HN -0.022 nan 8.230 nan 0.000 0.433 33 V N -0.564 119.333 119.914 -0.028 0.000 2.427 33 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 33 V C 2.603 178.685 176.094 -0.020 0.000 1.051 33 V CA 1.445 63.740 62.300 -0.009 0.000 1.048 33 V CB -0.594 31.229 31.823 0.001 0.000 0.666 33 V HN 0.397 nan 8.190 nan 0.000 0.456 34 R N -0.407 120.076 120.500 -0.029 0.000 2.075 34 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 34 R C 2.315 178.602 176.300 -0.023 0.000 1.126 34 R CA 1.293 57.376 56.100 -0.028 0.000 0.963 34 R CB -0.397 29.889 30.300 -0.025 0.000 0.858 34 R HN 0.413 nan 8.270 nan 0.000 0.435 35 L N -0.533 120.676 121.223 -0.024 0.000 2.141 35 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 35 L C 2.421 179.293 176.870 0.003 0.000 1.094 35 L CA 1.242 56.078 54.840 -0.006 0.000 0.763 35 L CB -0.541 41.509 42.059 -0.016 0.000 0.908 35 L HN 0.357 nan 8.230 nan 0.000 0.437 36 G N -0.979 107.819 108.800 -0.004 0.000 2.448 36 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 36 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 36 G C 1.758 176.646 174.900 -0.021 0.000 1.135 36 G CA 0.015 45.116 45.100 0.002 0.000 0.784 36 G HN 0.103 nan 8.290 nan 0.000 0.543 37 R N 0.191 120.672 120.500 -0.032 0.000 2.070 37 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 37 R C 2.622 178.893 176.300 -0.050 0.000 1.138 37 R CA 0.984 57.048 56.100 -0.060 0.000 0.936 37 R CB -0.814 29.451 30.300 -0.058 0.000 0.839 37 R HN 0.408 nan 8.270 nan 0.000 0.429 38 I N 1.110 121.671 120.570 -0.015 0.000 2.127 38 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 38 I C 2.447 178.610 176.117 0.077 0.000 1.075 38 I CA 1.325 62.649 61.300 0.041 0.000 1.334 38 I CB -0.377 37.650 38.000 0.045 0.000 1.040 38 I HN 0.131 nan 8.210 nan 0.000 0.405 39 L N 0.461 121.707 121.223 0.039 0.000 2.129 39 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 39 L C 2.631 179.441 176.870 -0.100 0.000 1.087 39 L CA 1.557 56.403 54.840 0.011 0.000 0.757 39 L CB -1.114 40.961 42.059 0.025 0.000 0.896 39 L HN 0.367 nan 8.230 nan 0.000 0.434 40 G N -0.950 107.796 108.800 -0.089 0.000 2.422 40 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 40 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 40 G C 1.445 176.193 174.900 -0.253 0.000 1.146 40 G CA 0.898 45.891 45.100 -0.178 0.000 0.769 40 G HN 0.411 nan 8.290 nan 0.000 0.547 41 Y N 1.709 121.849 120.300 -0.266 0.000 2.145 41 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 41 Y C 2.729 178.552 175.900 -0.127 0.000 1.145 41 Y CA 1.941 59.916 58.100 -0.208 0.000 1.148 41 Y CB -0.176 38.199 38.460 -0.142 0.000 0.981 41 Y HN 0.170 nan 8.280 nan 0.000 0.507 42 E N 0.821 120.857 120.200 -0.274 0.000 2.070 42 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 42 E C 2.411 178.848 176.600 -0.271 0.000 1.004 42 E CA 1.964 58.209 56.400 -0.259 0.000 0.805 42 E CB -0.679 29.067 29.700 0.077 0.000 0.744 42 E HN 0.638 nan 8.360 nan 0.000 0.451 43 I N 0.961 121.246 120.570 -0.474 0.000 2.286 43 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 43 I C 2.471 178.418 176.117 -0.285 0.000 1.115 43 I CA 0.787 61.714 61.300 -0.623 0.000 1.392 43 I CB -0.237 37.263 38.000 -0.833 0.000 1.065 43 I HN -0.021 nan 8.210 nan 0.000 0.418 44 S N 0.666 116.278 115.700 -0.147 0.000 2.365 44 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 44 S C 1.416 175.964 174.600 -0.087 0.000 1.039 44 S CA 1.617 59.789 58.200 -0.047 0.000 1.033 44 S CB -0.605 62.540 63.200 -0.092 0.000 0.887 44 S HN 0.520 nan 8.310 nan 0.000 0.447 45 N N 0.515 119.105 118.700 -0.183 0.000 2.567 45 N HA -0.022 4.718 4.740 -0.000 0.000 0.195 45 N C 0.764 176.271 175.510 -0.004 0.000 1.242 45 N CA 0.846 53.829 53.050 -0.112 0.000 0.884 45 N CB 0.134 38.488 38.487 -0.223 0.000 1.007 45 N HN 0.496 nan 8.380 nan 0.000 0.450 46 T N -3.287 111.265 114.554 -0.003 0.000 3.111 46 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 46 T C 0.317 175.032 174.700 0.025 0.000 0.983 46 T CA -0.361 61.763 62.100 0.040 0.000 0.900 46 T CB 0.141 69.022 68.868 0.021 0.000 1.132 46 T HN -0.074 nan 8.240 nan 0.000 0.531 47 L N 1.311 122.553 121.223 0.033 0.000 2.454 47 L HA 0.503 4.843 4.340 -0.000 0.000 0.256 47 L C 0.006 176.912 176.870 0.060 0.000 1.136 47 L CA -1.036 53.823 54.840 0.030 0.000 0.804 47 L CB 0.483 42.552 42.059 0.017 0.000 1.181 47 L HN 0.125 nan 8.230 nan 0.000 0.469 48 D N 0.617 121.029 120.400 0.020 0.000 2.343 48 D HA 0.255 4.895 4.640 -0.000 0.000 0.255 48 D C -0.921 175.406 176.300 0.045 0.000 1.187 48 D CA 0.298 54.277 54.000 -0.035 0.000 0.875 48 D CB 0.813 41.592 40.800 -0.034 0.000 1.136 48 D HN 0.231 nan 8.370 nan 0.000 0.469 49 Y N -0.608 119.700 120.300 0.014 0.000 2.485 49 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 49 Y C -0.141 175.767 175.900 0.013 0.000 0.998 49 Y CA -1.208 56.899 58.100 0.012 0.000 1.059 49 Y CB 1.004 39.471 38.460 0.012 0.000 1.234 49 Y HN 0.117 nan 8.280 nan 0.000 0.461 50 E N 2.979 123.326 120.200 0.245 0.000 2.227 50 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 50 E C -0.930 175.789 176.600 0.199 0.000 0.990 50 E CA -1.157 55.338 56.400 0.158 0.000 0.856 50 E CB 1.957 31.706 29.700 0.083 0.000 1.159 50 E HN 0.468 nan 8.360 nan 0.000 0.401 51 I N 2.838 123.492 120.570 0.141 0.000 2.304 51 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 51 I C 0.262 176.417 176.117 0.064 0.000 1.018 51 I CA -0.374 60.991 61.300 0.109 0.000 1.260 51 I CB 0.403 38.462 38.000 0.098 0.000 1.390 51 I HN 0.333 nan 8.210 nan 0.000 0.475 52 V N 3.416 123.359 119.914 0.048 0.000 3.204 52 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 52 V C -0.514 175.592 176.094 0.021 0.000 1.160 52 V CA -0.808 61.510 62.300 0.031 0.000 1.044 52 V CB 2.454 34.294 31.823 0.028 0.000 1.136 52 V HN 0.773 nan 8.190 nan 0.000 0.455 53 E N 0.112 120.321 120.200 0.016 0.000 2.256 53 E HA 0.680 5.030 4.350 -0.000 0.000 0.268 53 E C -1.379 175.226 176.600 0.008 0.000 0.877 53 E CA -0.705 55.702 56.400 0.011 0.000 0.757 53 E CB 2.298 32.004 29.700 0.011 0.000 1.183 53 E HN 1.047 nan 8.360 nan 0.000 0.418 54 V N 0.416 120.333 119.914 0.005 0.000 3.001 54 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 54 V C -0.592 175.503 176.094 0.002 0.000 1.099 54 V CA -0.941 61.360 62.300 0.003 0.000 0.989 54 V CB 1.869 33.693 31.823 0.001 0.000 1.040 54 V HN 0.757 nan 8.190 nan 0.000 0.434 55 E N 1.869 122.069 120.200 0.001 0.000 2.133 55 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 55 E C 0.056 176.655 176.600 -0.001 0.000 0.930 55 E CA -0.388 56.012 56.400 0.001 0.000 0.770 55 E CB 1.622 31.323 29.700 0.001 0.000 1.104 55 E HN 1.075 nan 8.360 nan 0.000 0.403 56 T N 1.203 115.756 114.554 -0.001 0.000 2.726 56 T HA 0.175 4.525 4.350 -0.000 0.000 0.294 56 T C -1.698 173.001 174.700 -0.002 0.000 1.013 56 T CA -1.198 60.901 62.100 -0.003 0.000 0.996 56 T CB 0.727 69.593 68.868 -0.003 0.000 1.016 56 T HN 0.250 nan 8.240 nan 0.000 0.529 57 P HA 0.055 nan 4.420 nan 0.000 0.218 57 P C 0.839 178.138 177.300 -0.002 0.000 1.148 57 P CA 0.897 63.995 63.100 -0.003 0.000 0.822 57 P CB -0.144 31.553 31.700 -0.004 0.000 0.784 58 L N -1.068 120.154 121.223 -0.002 0.000 2.922 58 L HA 0.212 4.552 4.340 -0.000 0.000 0.244 58 L C 1.714 178.583 176.870 -0.001 0.000 1.324 58 L CA 0.264 55.103 54.840 -0.002 0.000 1.172 58 L CB -1.457 40.601 42.059 -0.002 0.000 1.545 58 L HN 0.146 nan 8.230 nan 0.000 0.438 59 G N -0.318 108.482 108.800 -0.001 0.000 2.594 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.249 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.249 59 G C 0.644 175.544 174.900 0.000 0.000 1.006 59 G CA 0.655 45.755 45.100 -0.000 0.000 0.656 59 G HN 0.270 nan 8.290 nan 0.000 0.565 60 V N 2.592 122.506 119.914 -0.000 0.000 2.540 60 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 60 V C 0.839 176.933 176.094 0.001 0.000 1.024 60 V CA 0.052 62.352 62.300 0.000 0.000 1.105 60 V CB 1.097 32.920 31.823 -0.000 0.000 0.938 60 V HN 0.275 nan 8.190 nan 0.000 0.482 61 K N 2.923 123.324 120.400 0.002 0.000 2.218 61 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 61 K C 0.027 176.628 176.600 0.002 0.000 1.022 61 K CA -0.071 56.217 56.287 0.002 0.000 0.946 61 K CB 1.619 34.121 32.500 0.003 0.000 1.000 61 K HN 0.824 nan 8.250 nan 0.000 0.468 62 T N 0.884 115.439 114.554 0.002 0.000 2.894 62 T HA 0.289 4.639 4.350 -0.000 0.000 0.309 62 T C -1.280 173.422 174.700 0.003 0.000 1.208 62 T CA -0.821 61.280 62.100 0.002 0.000 1.016 62 T CB 1.134 70.001 68.868 -0.001 0.000 1.192 62 T HN 0.382 nan 8.240 nan 0.000 0.491 63 K N 1.816 122.219 120.400 0.004 0.000 2.258 63 K HA 0.605 4.925 4.320 -0.000 0.000 0.284 63 K C 0.169 176.769 176.600 -0.001 0.000 1.051 63 K CA -0.488 55.802 56.287 0.006 0.000 0.923 63 K CB 1.239 33.746 32.500 0.011 0.000 1.046 63 K HN 0.720 nan 8.250 nan 0.000 0.474 64 G N 0.664 109.464 108.800 -0.001 0.000 2.725 64 G HA2 0.503 4.463 3.960 -0.000 0.000 0.288 64 G HA3 0.503 4.463 3.960 -0.000 0.000 0.288 64 G C -1.230 173.662 174.900 -0.013 0.000 1.399 64 G CA -0.639 44.453 45.100 -0.015 0.000 0.859 64 G HN 0.439 nan 8.290 nan 0.000 0.479 65 V N -1.309 118.578 119.914 -0.044 0.000 2.713 65 V HA 0.818 4.938 4.120 -0.000 0.000 0.307 65 V C -1.320 174.770 176.094 -0.006 0.000 1.052 65 V CA -0.742 61.533 62.300 -0.042 0.000 0.967 65 V CB 1.944 33.639 31.823 -0.214 0.000 1.019 65 V HN 0.668 nan 8.190 nan 0.000 0.459 66 D N 3.554 123.982 120.400 0.048 0.000 2.421 66 D HA 0.355 4.995 4.640 -0.000 0.000 0.254 66 D C -0.274 176.079 176.300 0.087 0.000 1.238 66 D CA -0.368 53.662 54.000 0.050 0.000 0.919 66 D CB 0.903 41.730 40.800 0.045 0.000 1.152 66 D HN 0.640 nan 8.370 nan 0.000 0.552 67 I N 4.026 124.643 120.570 0.078 0.000 2.366 67 I HA -0.010 4.160 4.170 -0.000 0.000 0.302 67 I C 1.856 178.013 176.117 0.067 0.000 1.194 67 I CA -0.068 61.293 61.300 0.102 0.000 1.667 67 I CB 0.244 38.299 38.000 0.091 0.000 1.501 67 I HN 0.401 nan 8.210 nan 0.000 0.776 68 T N 2.332 116.922 114.554 0.060 0.000 2.778 68 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 68 T C 1.505 176.219 174.700 0.023 0.000 1.050 68 T CA 1.813 63.934 62.100 0.036 0.000 1.137 68 T CB -0.143 68.743 68.868 0.030 0.000 0.860 68 T HN 0.517 nan 8.240 nan 0.000 0.468 69 D N 0.804 121.217 120.400 0.023 0.000 2.218 69 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 69 D C 1.916 178.208 176.300 -0.014 0.000 0.976 69 D CA 0.586 54.584 54.000 -0.003 0.000 0.853 69 D CB -0.313 40.480 40.800 -0.011 0.000 0.939 69 D HN 0.437 nan 8.370 nan 0.000 0.481 70 L N 0.159 121.397 121.223 0.024 0.000 2.551 70 L HA -0.152 4.188 4.340 -0.000 0.000 0.230 70 L C 1.052 177.941 176.870 0.032 0.000 1.163 70 L CA 0.686 55.561 54.840 0.057 0.000 0.826 70 L CB -0.326 41.791 42.059 0.096 0.000 0.943 70 L HN -0.064 nan 8.230 nan 0.000 0.452 71 N N -0.551 118.154 118.700 0.009 0.000 2.203 71 N HA 0.051 4.791 4.740 -0.000 0.000 0.207 71 N C -0.227 175.273 175.510 -0.016 0.000 1.130 71 N CA 0.088 53.140 53.050 0.003 0.000 0.861 71 N CB 0.464 38.955 38.487 0.007 0.000 1.005 71 N HN 0.150 nan 8.380 nan 0.000 0.507 72 N N 0.779 119.457 118.700 -0.037 0.000 2.733 72 N HA 0.274 5.014 4.740 -0.000 0.000 0.271 72 N C -1.259 174.195 175.510 -0.093 0.000 1.720 72 N CA -0.037 52.983 53.050 -0.050 0.000 0.803 72 N CB 1.320 39.785 38.487 -0.036 0.000 1.208 72 N HN 0.073 nan 8.380 nan 0.000 0.498 73 I N 0.528 121.029 120.570 -0.116 0.000 2.498 73 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 73 I C -0.528 175.509 176.117 -0.133 0.000 1.032 73 I CA -1.035 60.146 61.300 -0.198 0.000 1.073 73 I CB 2.683 40.463 38.000 -0.366 0.000 1.251 73 I HN -0.248 nan 8.210 nan 0.000 0.426 74 V N 6.979 126.818 119.914 -0.125 0.000 2.443 74 V HA 0.460 4.580 4.120 -0.000 0.000 0.293 74 V C -0.190 175.860 176.094 -0.074 0.000 1.021 74 V CA -0.399 61.857 62.300 -0.073 0.000 0.848 74 V CB 2.078 33.873 31.823 -0.047 0.000 0.998 74 V HN 0.473 nan 8.190 nan 0.000 0.424 75 I N 5.884 126.425 120.570 -0.049 0.000 2.339 75 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 75 I C -0.371 175.747 176.117 0.002 0.000 0.994 75 I CA -0.372 60.912 61.300 -0.028 0.000 1.191 75 I CB 1.578 39.575 38.000 -0.006 0.000 1.343 75 I HN 0.414 nan 8.210 nan 0.000 0.458 76 I N 6.236 126.813 120.570 0.012 0.000 2.331 76 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 76 I C 0.143 176.286 176.117 0.044 0.000 0.998 76 I CA -0.261 61.054 61.300 0.025 0.000 1.267 76 I CB 1.117 39.130 38.000 0.021 0.000 1.386 76 I HN 0.626 nan 8.210 nan 0.000 0.476 77 N N 6.082 124.814 118.700 0.053 0.000 2.425 77 N HA 0.342 5.082 4.740 -0.000 0.000 0.268 77 N C 0.713 176.273 175.510 0.083 0.000 0.991 77 N CA -0.513 52.579 53.050 0.071 0.000 0.931 77 N CB 1.216 39.748 38.487 0.075 0.000 1.130 77 N HN 0.607 nan 8.380 nan 0.000 0.493 78 I N 4.252 124.875 120.570 0.089 0.000 3.428 78 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 78 I C 0.381 176.563 176.117 0.109 0.000 1.287 78 I CA 0.383 61.743 61.300 0.099 0.000 1.396 78 I CB -0.240 37.816 38.000 0.094 0.000 1.062 78 I HN 0.665 nan 8.210 nan 0.000 0.471 79 L N -1.395 119.891 121.223 0.106 0.000 2.935 79 L HA -0.333 4.007 4.340 -0.000 0.000 0.340 79 L C 0.966 177.904 176.870 0.113 0.000 1.039 79 L CA -0.091 54.806 54.840 0.095 0.000 1.216 79 L CB -0.836 41.270 42.059 0.078 0.000 1.046 79 L HN 0.256 nan 8.230 nan 0.000 0.445 80 R N -1.205 119.343 120.500 0.080 0.000 3.895 80 R HA -0.325 4.015 4.340 -0.000 0.000 0.431 80 R C 1.059 177.602 176.300 0.404 0.000 0.241 80 R CA 1.436 57.636 56.100 0.166 0.000 1.369 80 R CB -1.572 28.822 30.300 0.157 0.000 1.017 80 R HN 1.123 nan 8.270 nan 0.000 0.556 81 A N 0.433 123.493 122.820 0.400 0.000 2.186 81 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 81 A C 2.046 179.761 177.584 0.219 0.000 1.159 81 A CA 2.203 54.413 52.037 0.289 0.000 0.680 81 A CB -0.474 18.627 19.000 0.168 0.000 0.787 81 A HN 0.682 nan 8.150 nan 0.000 0.467 82 A N -0.709 122.224 122.820 0.189 0.000 2.167 82 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 82 A C 2.018 179.684 177.584 0.137 0.000 1.151 82 A CA 1.154 53.276 52.037 0.141 0.000 0.735 82 A CB -0.491 18.580 19.000 0.118 0.000 0.802 82 A HN 0.309 nan 8.150 nan 0.000 0.467 83 V N 0.680 120.698 119.914 0.173 0.000 2.261 83 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 83 V C -0.124 176.048 176.094 0.130 0.000 1.047 83 V CA 2.488 64.877 62.300 0.149 0.000 1.015 83 V CB -1.452 30.472 31.823 0.168 0.000 0.642 83 V HN 0.371 nan 8.190 nan 0.000 0.446 84 P HA -0.127 nan 4.420 nan 0.000 0.217 84 P C 1.861 179.200 177.300 0.066 0.000 1.150 84 P CA 1.073 64.232 63.100 0.099 0.000 0.832 84 P CB -0.012 31.746 31.700 0.095 0.000 0.787 85 L N -0.547 120.719 121.223 0.072 0.000 2.005 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 85 L C 2.215 179.118 176.870 0.055 0.000 1.072 85 L CA 1.826 56.698 54.840 0.054 0.000 0.744 85 L CB -1.208 40.890 42.059 0.065 0.000 0.895 85 L HN -0.202 nan 8.230 nan 0.000 0.433 86 V N -0.132 119.823 119.914 0.068 0.000 2.490 86 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 86 V C 2.563 178.691 176.094 0.057 0.000 1.061 86 V CA 1.861 64.200 62.300 0.065 0.000 1.064 86 V CB -0.678 31.188 31.823 0.070 0.000 0.670 86 V HN 0.613 nan 8.190 nan 0.000 0.461 87 E N 0.324 120.557 120.200 0.055 0.000 2.106 87 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 87 E C 2.248 178.865 176.600 0.027 0.000 0.984 87 E CA 1.312 57.738 56.400 0.043 0.000 0.806 87 E CB -0.318 29.411 29.700 0.048 0.000 0.750 87 E HN 0.584 nan 8.360 nan 0.000 0.458 88 G N 1.172 109.985 108.800 0.023 0.000 2.394 88 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 88 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 88 G C 1.588 176.484 174.900 -0.007 0.000 1.165 88 G CA 0.474 45.574 45.100 0.001 0.000 0.784 88 G HN 0.179 nan 8.290 nan 0.000 0.535 89 L N 0.022 121.261 121.223 0.026 0.000 2.046 89 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 89 L C 2.860 179.783 176.870 0.088 0.000 1.077 89 L CA 0.588 55.466 54.840 0.064 0.000 0.747 89 L CB -0.492 41.640 42.059 0.122 0.000 0.896 89 L HN 0.152 nan 8.230 nan 0.000 0.432 90 L N -0.238 121.032 121.223 0.078 0.000 2.187 90 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 90 L C 2.686 179.569 176.870 0.023 0.000 1.100 90 L CA 0.969 55.855 54.840 0.076 0.000 0.765 90 L CB -0.453 41.638 42.059 0.055 0.000 0.904 90 L HN 0.253 nan 8.230 nan 0.000 0.437 91 K N -0.096 120.291 120.400 -0.021 0.000 2.148 91 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 91 K C 2.073 178.596 176.600 -0.127 0.000 1.050 91 K CA 1.395 57.647 56.287 -0.058 0.000 0.942 91 K CB -0.231 32.234 32.500 -0.059 0.000 0.724 91 K HN 0.292 nan 8.250 nan 0.000 0.446 92 A N 0.081 122.763 122.820 -0.231 0.000 2.072 92 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 92 A C 0.614 177.787 177.584 -0.685 0.000 1.156 92 A CA 0.383 52.124 52.037 -0.494 0.000 0.701 92 A CB -0.039 18.540 19.000 -0.701 0.000 0.816 92 A HN 0.175 nan 8.150 nan 0.000 0.458 93 F N -0.747 119.169 119.950 -0.057 0.000 2.449 93 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 93 F C -1.941 173.833 175.800 -0.043 0.000 1.245 93 F CA -1.824 56.139 58.000 -0.061 0.000 1.193 93 F CB 1.265 40.213 39.000 -0.086 0.000 1.425 93 F HN 0.044 nan 8.300 nan 0.000 0.544 94 P HA -0.180 nan 4.420 nan 0.000 0.222 94 P C 0.770 178.099 177.300 0.049 0.000 1.142 94 P CA 1.472 64.595 63.100 0.039 0.000 0.788 94 P CB 0.134 31.838 31.700 0.007 0.000 0.767 95 K N -1.586 118.856 120.400 0.070 0.000 2.373 95 K HA 0.320 4.640 4.320 -0.000 0.000 0.202 95 K C 0.556 177.178 176.600 0.037 0.000 1.025 95 K CA -0.337 55.977 56.287 0.046 0.000 1.115 95 K CB 0.545 33.069 32.500 0.039 0.000 0.858 95 K HN 0.037 nan 8.250 nan 0.000 0.525 96 A N 1.577 124.431 122.820 0.055 0.000 2.388 96 A HA 0.344 4.664 4.320 -0.000 0.000 0.257 96 A C -0.192 177.398 177.584 0.011 0.000 1.095 96 A CA -0.290 51.758 52.037 0.017 0.000 0.791 96 A CB 0.336 19.349 19.000 0.022 0.000 1.029 96 A HN 0.174 nan 8.150 nan 0.000 0.489 97 R N 0.518 121.014 120.500 -0.007 0.000 2.500 97 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 97 R C 0.083 176.382 176.300 -0.002 0.000 1.051 97 R CA -0.200 55.898 56.100 -0.002 0.000 1.088 97 R CB 0.813 31.107 30.300 -0.009 0.000 1.063 97 R HN 0.853 nan 8.270 nan 0.000 0.511 98 Q N 0.234 120.039 119.800 0.007 0.000 2.345 98 Q HA 0.663 5.003 4.340 -0.000 0.000 0.268 98 Q C -1.024 174.981 176.000 0.009 0.000 1.054 98 Q CA -0.859 54.951 55.803 0.013 0.000 0.835 98 Q CB 2.115 30.870 28.738 0.027 0.000 1.339 98 Q HN 0.778 nan 8.270 nan 0.000 0.447 99 G N 0.605 109.409 108.800 0.007 0.000 2.574 99 G HA2 0.616 4.576 3.960 -0.000 0.000 0.299 99 G HA3 0.616 4.576 3.960 -0.000 0.000 0.299 99 G C -1.336 173.570 174.900 0.010 0.000 1.298 99 G CA -0.479 44.618 45.100 -0.004 0.000 0.952 99 G HN 0.731 nan 8.290 nan 0.000 0.477 100 V N -1.238 118.671 119.914 -0.007 0.000 2.638 100 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 100 V C -0.608 175.480 176.094 -0.011 0.000 1.052 100 V CA -0.962 61.357 62.300 0.031 0.000 0.885 100 V CB 1.544 33.438 31.823 0.120 0.000 0.999 100 V HN 0.649 nan 8.190 nan 0.000 0.424 101 I N 4.686 125.280 120.570 0.041 0.000 2.595 101 I HA 0.432 4.602 4.170 -0.000 0.000 0.275 101 I C 1.084 177.269 176.117 0.113 0.000 1.092 101 I CA -0.441 60.887 61.300 0.046 0.000 1.145 101 I CB 1.454 39.475 38.000 0.034 0.000 1.276 101 I HN 0.933 nan 8.210 nan 0.000 0.497 102 G N 4.949 113.858 108.800 0.180 0.000 2.305 102 G HA2 0.389 4.349 3.960 -0.000 0.000 0.281 102 G HA3 0.389 4.349 3.960 -0.000 0.000 0.281 102 G C 0.083 175.137 174.900 0.257 0.000 1.085 102 G CA -0.004 45.238 45.100 0.237 0.000 1.211 102 G HN 0.633 nan 8.290 nan 0.000 0.421 103 A N 2.248 125.190 122.820 0.204 0.000 2.365 103 A HA 0.874 5.194 4.320 -0.000 0.000 0.318 103 A C -0.095 177.610 177.584 0.201 0.000 1.091 103 A CA -0.612 51.544 52.037 0.197 0.000 0.763 103 A CB 2.173 21.247 19.000 0.124 0.000 1.248 103 A HN 1.190 nan 8.150 nan 0.000 0.442 104 S N 0.729 116.570 115.700 0.235 0.000 2.566 104 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 104 S C -0.553 174.130 174.600 0.139 0.000 1.157 104 S CA -0.767 57.549 58.200 0.194 0.000 0.938 104 S CB 0.801 64.146 63.200 0.243 0.000 1.087 104 S HN 1.068 nan 8.310 nan 0.000 0.474 105 R N 2.495 123.033 120.500 0.064 0.000 2.490 105 R HA 0.610 4.950 4.340 -0.000 0.000 0.278 105 R C -0.798 175.510 176.300 0.012 0.000 1.069 105 R CA -0.677 55.422 56.100 -0.001 0.000 1.080 105 R CB 0.434 30.730 30.300 -0.007 0.000 1.030 105 R HN 0.315 nan 8.270 nan 0.000 0.491 106 V N 2.904 122.788 119.914 -0.051 0.000 2.397 106 V HA 0.016 4.136 4.120 -0.000 0.000 0.262 106 V C 0.381 176.488 176.094 0.022 0.000 1.047 106 V CA 0.014 62.315 62.300 0.001 0.000 1.003 106 V CB 0.306 32.099 31.823 -0.050 0.000 1.037 106 V HN 0.786 nan 8.190 nan 0.000 0.480 107 E N 3.969 124.204 120.200 0.058 0.000 2.265 107 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 107 E C -0.531 176.110 176.600 0.068 0.000 1.067 107 E CA -0.006 56.441 56.400 0.078 0.000 0.900 107 E CB 0.885 30.656 29.700 0.118 0.000 1.017 107 E HN 0.537 nan 8.360 nan 0.000 0.431 108 V N 3.877 123.825 119.914 0.056 0.000 2.732 108 V HA 0.261 4.381 4.120 -0.000 0.000 0.310 108 V C -0.144 175.974 176.094 0.039 0.000 1.053 108 V CA -0.775 61.549 62.300 0.040 0.000 0.957 108 V CB 1.999 33.836 31.823 0.024 0.000 1.018 108 V HN 0.657 nan 8.190 nan 0.000 0.452 109 D N 1.136 121.550 120.400 0.023 0.000 2.278 109 D HA 0.666 5.306 4.640 -0.000 0.000 0.245 109 D C -0.064 176.237 176.300 0.003 0.000 1.052 109 D CA 0.130 54.135 54.000 0.009 0.000 0.834 109 D CB 2.079 42.878 40.800 -0.001 0.000 1.194 109 D HN 0.755 nan 8.370 nan 0.000 0.481 110 G N 1.825 110.623 108.800 -0.003 0.000 2.866 110 G HA2 0.289 4.249 3.960 -0.000 0.000 0.289 110 G HA3 0.289 4.249 3.960 -0.000 0.000 0.289 110 G C 0.182 175.074 174.900 -0.012 0.000 1.396 110 G CA -0.516 44.581 45.100 -0.006 0.000 0.848 110 G HN 0.373 nan 8.290 nan 0.000 0.515 111 K N -0.506 119.887 120.400 -0.012 0.000 2.361 111 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 111 K C 0.281 176.871 176.600 -0.017 0.000 1.032 111 K CA 0.548 56.827 56.287 -0.014 0.000 1.048 111 K CB 0.558 33.051 32.500 -0.012 0.000 0.842 111 K HN 0.505 nan 8.250 nan 0.000 0.526 112 E N 0.145 120.333 120.200 -0.020 0.000 2.393 112 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 112 E C -1.072 175.507 176.600 -0.035 0.000 0.941 112 E CA -0.937 55.447 56.400 -0.028 0.000 0.801 112 E CB 2.339 32.021 29.700 -0.030 0.000 1.313 112 E HN -0.254 nan 8.360 nan 0.000 0.435 113 V N 2.659 122.542 119.914 -0.052 0.000 2.488 113 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 113 V C -2.121 173.910 176.094 -0.106 0.000 1.046 113 V CA -1.348 60.908 62.300 -0.073 0.000 0.986 113 V CB 0.452 32.219 31.823 -0.094 0.000 0.989 113 V HN 0.529 nan 8.190 nan 0.000 0.475 114 P HA 0.300 nan 4.420 nan 0.000 0.275 114 P C 0.011 177.175 177.300 -0.227 0.000 1.227 114 P CA -0.291 62.745 63.100 -0.106 0.000 0.781 114 P CB 0.659 32.331 31.700 -0.047 0.000 0.906 115 K N 0.757 121.043 120.400 -0.189 0.000 2.402 115 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 115 K C -0.129 176.500 176.600 0.048 0.000 1.056 115 K CA 0.062 56.194 56.287 -0.259 0.000 1.069 115 K CB 0.729 33.153 32.500 -0.126 0.000 0.888 115 K HN 0.499 nan 8.250 nan 0.000 0.546 116 D N 0.138 120.548 120.400 0.017 0.000 2.734 116 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 116 D C -1.391 174.915 176.300 0.012 0.000 1.222 116 D CA -0.262 53.767 54.000 0.048 0.000 0.761 116 D CB 1.425 42.252 40.800 0.045 0.000 1.569 116 D HN -0.128 nan 8.370 nan 0.000 0.477 117 M N 1.276 120.879 119.600 0.005 0.000 2.575 117 M HA 0.294 4.774 4.480 -0.000 0.000 0.284 117 M C -0.970 175.290 176.300 -0.065 0.000 1.253 117 M CA -0.920 54.365 55.300 -0.024 0.000 0.861 117 M CB 2.411 35.002 32.600 -0.015 0.000 1.733 117 M HN 0.148 nan 8.290 nan 0.000 0.462 118 D N 1.981 122.308 120.400 -0.122 0.000 2.389 118 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 118 D C -0.960 175.141 176.300 -0.332 0.000 1.128 118 D CA 0.326 54.174 54.000 -0.254 0.000 0.884 118 D CB 1.511 42.100 40.800 -0.352 0.000 1.194 118 D HN 0.208 nan 8.370 nan 0.000 0.441 119 V N 3.100 122.802 119.914 -0.352 0.000 2.531 119 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 119 V C -0.721 175.233 176.094 -0.234 0.000 1.034 119 V CA -0.945 61.214 62.300 -0.235 0.000 0.865 119 V CB 1.057 32.842 31.823 -0.064 0.000 0.995 119 V HN 0.415 nan 8.190 nan 0.000 0.424 120 Y N 3.558 123.848 120.300 -0.017 0.000 2.446 120 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 120 Y C 0.114 175.898 175.900 -0.193 0.000 1.055 120 Y CA -1.048 56.947 58.100 -0.176 0.000 1.101 120 Y CB 2.483 40.743 38.460 -0.333 0.000 1.221 120 Y HN 0.482 nan 8.280 nan 0.000 0.460 121 I N 3.524 124.059 120.570 -0.058 0.000 2.359 121 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 121 I C -0.674 175.391 176.117 -0.086 0.000 1.018 121 I CA -0.336 60.963 61.300 -0.002 0.000 1.173 121 I CB 0.828 38.849 38.000 0.036 0.000 1.326 121 I HN 0.762 nan 8.210 nan 0.000 0.462 122 Y N 5.491 125.869 120.300 0.129 0.000 2.510 122 Y HA 0.128 4.678 4.550 -0.000 0.000 0.273 122 Y C 0.046 176.073 175.900 0.212 0.000 1.119 122 Y CA -0.034 58.142 58.100 0.127 0.000 1.286 122 Y CB 0.148 38.667 38.460 0.100 0.000 1.061 122 Y HN 0.455 nan 8.280 nan 0.000 0.542 123 Y N 0.392 120.793 120.300 0.168 0.000 2.482 123 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 123 Y C -1.421 174.521 175.900 0.070 0.000 1.091 123 Y CA -2.308 55.852 58.100 0.100 0.000 1.027 123 Y CB 1.483 39.998 38.460 0.091 0.000 1.306 123 Y HN -0.186 nan 8.280 nan 0.000 0.446 124 K N 5.313 125.444 120.400 -0.449 0.000 2.637 124 K HA 0.478 4.798 4.320 -0.000 0.000 0.248 124 K C -1.733 174.586 176.600 -0.468 0.000 0.971 124 K CA -0.730 55.340 56.287 -0.362 0.000 0.858 124 K CB 0.724 33.138 32.500 -0.142 0.000 1.170 124 K HN 0.457 nan 8.250 nan 0.000 0.443 125 K N 5.472 125.612 120.400 -0.434 0.000 2.690 125 K HA 0.426 4.746 4.320 -0.000 0.000 0.243 125 K C -0.993 175.522 176.600 -0.142 0.000 0.982 125 K CA -0.399 55.718 56.287 -0.283 0.000 0.955 125 K CB 1.179 33.497 32.500 -0.305 0.000 1.185 125 K HN 0.573 nan 8.250 nan 0.000 0.467 126 I N 2.919 123.432 120.570 -0.095 0.000 2.646 126 I HA 0.416 4.586 4.170 -0.000 0.000 0.299 126 I C -2.050 174.044 176.117 -0.040 0.000 1.036 126 I CA -2.254 59.013 61.300 -0.056 0.000 1.074 126 I CB 1.967 39.938 38.000 -0.048 0.000 1.258 126 I HN 0.225 nan 8.210 nan 0.000 0.430 127 P HA 0.156 nan 4.420 nan 0.000 0.274 127 P C -1.189 176.097 177.300 -0.023 0.000 1.246 127 P CA -0.494 62.593 63.100 -0.022 0.000 0.795 127 P CB 0.405 32.094 31.700 -0.017 0.000 1.006 128 D N 0.914 121.302 120.400 -0.019 0.000 2.458 128 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 128 D C 0.132 176.420 176.300 -0.021 0.000 1.146 128 D CA 0.608 54.596 54.000 -0.019 0.000 0.877 128 D CB 0.633 41.423 40.800 -0.016 0.000 1.176 128 D HN 0.221 nan 8.370 nan 0.000 0.461 129 I N 2.876 123.433 120.570 -0.022 0.000 2.307 129 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 129 I C 0.805 176.907 176.117 -0.023 0.000 1.021 129 I CA -0.602 60.684 61.300 -0.024 0.000 1.224 129 I CB 0.895 38.880 38.000 -0.025 0.000 1.376 129 I HN -0.009 nan 8.210 nan 0.000 0.470 130 R N 5.053 125.540 120.500 -0.023 0.000 2.404 130 R HA 0.337 4.677 4.340 -0.000 0.000 0.315 130 R C 0.200 176.485 176.300 -0.025 0.000 1.032 130 R CA -0.368 55.719 56.100 -0.022 0.000 0.992 130 R CB 0.635 30.923 30.300 -0.020 0.000 0.959 130 R HN 0.701 nan 8.270 nan 0.000 0.428 131 A N 3.642 126.447 122.820 -0.026 0.000 2.520 131 A HA 0.067 4.387 4.320 -0.000 0.000 0.245 131 A C 0.468 178.033 177.584 -0.031 0.000 1.072 131 A CA -0.102 51.917 52.037 -0.031 0.000 0.761 131 A CB 0.231 19.213 19.000 -0.031 0.000 1.004 131 A HN 0.830 nan 8.150 nan 0.000 0.499 132 K N 0.197 120.575 120.400 -0.037 0.000 3.426 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.315 132 K C 0.661 177.246 176.600 -0.025 0.000 1.293 132 K CA 1.407 57.673 56.287 -0.034 0.000 0.955 132 K CB -2.500 29.980 32.500 -0.032 0.000 1.238 132 K HN 0.643 nan 8.250 nan 0.000 0.441 133 V N -0.419 119.482 119.914 -0.023 0.000 3.054 133 V HA 0.062 4.182 4.120 -0.000 0.000 0.227 133 V C 0.737 176.818 176.094 -0.021 0.000 1.252 133 V CA 0.387 62.676 62.300 -0.019 0.000 1.279 133 V CB 0.273 32.084 31.823 -0.019 0.000 1.118 133 V HN 0.095 nan 8.190 nan 0.000 0.504 134 D N 2.255 122.640 120.400 -0.025 0.000 2.399 134 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 134 D C -0.407 175.879 176.300 -0.024 0.000 1.133 134 D CA 0.371 54.352 54.000 -0.032 0.000 0.890 134 D CB 0.370 41.150 40.800 -0.034 0.000 1.201 134 D HN 0.283 nan 8.370 nan 0.000 0.432 135 N N 1.045 119.721 118.700 -0.041 0.000 2.444 135 N HA 0.200 4.940 4.740 -0.000 0.000 0.262 135 N C -0.720 174.773 175.510 -0.028 0.000 0.974 135 N CA -0.413 52.635 53.050 -0.003 0.000 0.933 135 N CB 2.060 40.517 38.487 -0.050 0.000 1.137 135 N HN 0.069 nan 8.380 nan 0.000 0.498 136 V N 3.938 123.876 119.914 0.040 0.000 2.439 136 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 136 V C 0.436 176.570 176.094 0.067 0.000 1.039 136 V CA -0.486 61.825 62.300 0.019 0.000 0.913 136 V CB 1.169 33.004 31.823 0.021 0.000 0.983 136 V HN 0.479 nan 8.190 nan 0.000 0.460 137 I N 6.118 126.682 120.570 -0.011 0.000 2.389 137 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 137 I C -0.609 175.527 176.117 0.031 0.000 0.999 137 I CA -0.321 60.982 61.300 0.005 0.000 1.129 137 I CB 1.691 39.605 38.000 -0.144 0.000 1.288 137 I HN 0.411 nan 8.210 nan 0.000 0.444 138 I N 5.588 126.203 120.570 0.075 0.000 2.406 138 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 138 I C 0.105 176.271 176.117 0.082 0.000 0.999 138 I CA -0.518 60.823 61.300 0.069 0.000 1.124 138 I CB 1.883 39.926 38.000 0.072 0.000 1.289 138 I HN 0.583 nan 8.210 nan 0.000 0.441 139 A N 4.275 127.140 122.820 0.074 0.000 2.305 139 A HA 0.719 5.039 4.320 -0.000 0.000 0.322 139 A C -1.014 176.621 177.584 0.086 0.000 1.187 139 A CA -0.278 51.808 52.037 0.081 0.000 0.825 139 A CB 0.994 20.038 19.000 0.075 0.000 1.164 139 A HN 0.678 nan 8.150 nan 0.000 0.498 140 D N 2.246 122.699 120.400 0.089 0.000 2.591 140 D HA 0.385 5.025 4.640 -0.000 0.000 0.222 140 D C -2.333 174.018 176.300 0.086 0.000 1.360 140 D CA -1.162 52.890 54.000 0.087 0.000 0.967 140 D CB 1.997 42.845 40.800 0.080 0.000 1.456 140 D HN 0.078 nan 8.370 nan 0.000 0.588 141 P HA -0.092 nan 4.420 nan 0.000 0.217 141 P C 0.108 177.456 177.300 0.080 0.000 1.151 141 P CA 1.328 64.482 63.100 0.090 0.000 0.849 141 P CB 0.215 31.984 31.700 0.116 0.000 0.787 142 M N -1.396 118.244 119.600 0.067 0.000 2.501 142 M HA 0.380 4.860 4.480 -0.000 0.000 0.293 142 M C -0.749 175.577 176.300 0.043 0.000 1.192 142 M CA -0.590 54.739 55.300 0.049 0.000 0.886 142 M CB 2.670 35.282 32.600 0.020 0.000 1.710 142 M HN -0.280 nan 8.290 nan 0.000 0.457 143 I N 1.140 121.738 120.570 0.046 0.000 2.468 143 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 143 I C 0.415 176.565 176.117 0.054 0.000 1.038 143 I CA -0.200 61.130 61.300 0.050 0.000 1.083 143 I CB 1.916 39.951 38.000 0.058 0.000 1.223 143 I HN 0.905 nan 8.210 nan 0.000 0.443 144 A N 3.827 126.678 122.820 0.051 0.000 2.051 144 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 144 A C 1.797 179.474 177.584 0.156 0.000 1.575 144 A CA 1.174 53.253 52.037 0.071 0.000 0.700 144 A CB -0.342 18.665 19.000 0.011 0.000 1.245 144 A HN 0.609 nan 8.150 nan 0.000 0.536 145 T N -4.212 110.429 114.554 0.146 0.000 3.060 145 T HA 0.461 4.811 4.350 -0.000 0.000 0.249 145 T C 0.983 175.814 174.700 0.217 0.000 1.079 145 T CA 1.199 63.461 62.100 0.270 0.000 1.013 145 T CB 0.430 69.390 68.868 0.153 0.000 0.975 145 T HN 1.925 nan 8.240 nan 0.000 0.518 146 A N 0.607 123.495 122.820 0.113 0.000 2.979 146 A HA -0.233 4.087 4.320 -0.000 0.000 0.260 146 A C 1.788 179.406 177.584 0.056 0.000 1.282 146 A CA 1.220 53.293 52.037 0.061 0.000 0.971 146 A CB -2.628 16.379 19.000 0.011 0.000 1.124 146 A HN 0.607 nan 8.150 nan 0.000 0.826 147 S N -1.019 114.720 115.700 0.064 0.000 2.383 147 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 147 S C 1.883 176.505 174.600 0.037 0.000 1.026 147 S CA 1.867 60.094 58.200 0.045 0.000 0.981 147 S CB -0.335 62.884 63.200 0.032 0.000 0.818 147 S HN 0.822 nan 8.310 nan 0.000 0.472 148 T N 1.939 116.516 114.554 0.039 0.000 2.777 148 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 148 T C 1.839 176.571 174.700 0.055 0.000 1.040 148 T CA 1.237 63.364 62.100 0.044 0.000 1.141 148 T CB -0.266 68.630 68.868 0.047 0.000 0.868 148 T HN 0.174 nan 8.240 nan 0.000 0.444 149 M N 1.033 120.668 119.600 0.058 0.000 2.077 149 M HA 0.145 4.625 4.480 -0.000 0.000 0.261 149 M C 1.878 178.223 176.300 0.075 0.000 1.070 149 M CA 1.419 56.758 55.300 0.065 0.000 1.125 149 M CB -0.739 31.901 32.600 0.065 0.000 1.339 149 M HN 0.155 nan 8.290 nan 0.000 0.409 150 L N -0.631 120.640 121.223 0.080 0.000 2.191 150 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 150 L C 2.309 179.240 176.870 0.101 0.000 1.103 150 L CA 1.082 55.991 54.840 0.114 0.000 0.769 150 L CB -0.808 41.302 42.059 0.085 0.000 0.908 150 L HN 0.271 nan 8.230 nan 0.000 0.438 151 K N 0.253 120.695 120.400 0.069 0.000 2.057 151 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 151 K C 1.845 178.478 176.600 0.056 0.000 1.050 151 K CA 1.165 57.487 56.287 0.058 0.000 0.935 151 K CB -0.156 32.370 32.500 0.043 0.000 0.715 151 K HN 0.023 nan 8.250 nan 0.000 0.439 152 V N 1.042 120.989 119.914 0.055 0.000 2.453 152 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 152 V C 2.205 178.317 176.094 0.031 0.000 1.048 152 V CA 1.399 63.726 62.300 0.044 0.000 1.049 152 V CB -0.385 31.467 31.823 0.048 0.000 0.672 152 V HN 0.272 nan 8.190 nan 0.000 0.457 153 L N -0.262 120.983 121.223 0.036 0.000 2.046 153 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 153 L C 2.604 179.468 176.870 -0.010 0.000 1.077 153 L CA 1.632 56.465 54.840 -0.012 0.000 0.747 153 L CB -0.691 41.373 42.059 0.008 0.000 0.896 153 L HN 0.392 nan 8.230 nan 0.000 0.432 154 E N -0.292 119.947 120.200 0.064 0.000 2.169 154 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 154 E C 2.001 178.621 176.600 0.034 0.000 1.016 154 E CA 1.760 58.207 56.400 0.078 0.000 0.817 154 E CB 0.007 29.753 29.700 0.076 0.000 0.736 154 E HN 0.381 nan 8.360 nan 0.000 0.462 155 E N -0.147 120.062 120.200 0.016 0.000 2.057 155 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 155 E C 2.082 178.673 176.600 -0.016 0.000 0.969 155 E CA 0.314 56.715 56.400 0.002 0.000 0.812 155 E CB -0.033 29.669 29.700 0.002 0.000 0.777 155 E HN -0.014 nan 8.360 nan 0.000 0.455 156 V N 0.398 120.298 119.914 -0.023 0.000 2.282 156 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 156 V C 2.348 178.410 176.094 -0.053 0.000 1.057 156 V CA 1.749 64.029 62.300 -0.032 0.000 1.032 156 V CB -0.615 31.192 31.823 -0.027 0.000 0.645 156 V HN 0.145 nan 8.190 nan 0.000 0.447 157 V N -0.329 119.531 119.914 -0.091 0.000 2.469 157 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 157 V C 2.408 178.464 176.094 -0.062 0.000 1.064 157 V CA 2.047 64.277 62.300 -0.117 0.000 1.066 157 V CB -0.808 30.872 31.823 -0.238 0.000 0.667 157 V HN 0.591 nan 8.190 nan 0.000 0.461 158 K N 0.486 120.865 120.400 -0.034 0.000 2.026 158 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 158 K C 2.347 178.929 176.600 -0.030 0.000 1.048 158 K CA 1.403 57.679 56.287 -0.020 0.000 0.929 158 K CB -0.496 32.000 32.500 -0.007 0.000 0.713 158 K HN 0.455 nan 8.250 nan 0.000 0.439 159 A N 1.682 124.482 122.820 -0.032 0.000 2.042 159 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 159 A C 0.721 178.279 177.584 -0.043 0.000 1.167 159 A CA 1.486 53.503 52.037 -0.033 0.000 0.649 159 A CB -0.832 18.150 19.000 -0.030 0.000 0.809 159 A HN 0.697 nan 8.150 nan 0.000 0.457 160 N N -1.313 117.352 118.700 -0.058 0.000 2.726 160 N HA -0.113 4.627 4.740 -0.000 0.000 0.253 160 N C -2.542 172.925 175.510 -0.072 0.000 1.059 160 N CA 0.294 53.294 53.050 -0.082 0.000 0.701 160 N CB -0.621 37.821 38.487 -0.076 0.000 0.899 160 N HN 0.399 nan 8.380 nan 0.000 0.548 161 P HA 0.002 nan 4.420 nan 0.000 0.274 161 P C 0.497 177.771 177.300 -0.044 0.000 1.246 161 P CA -0.206 62.870 63.100 -0.039 0.000 0.795 161 P CB 0.926 32.615 31.700 -0.018 0.000 1.006 162 K N 1.004 121.389 120.400 -0.025 0.000 2.009 162 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 162 K C 0.865 177.469 176.600 0.007 0.000 1.049 162 K CA 1.350 57.627 56.287 -0.016 0.000 0.929 162 K CB 0.134 32.632 32.500 -0.004 0.000 0.714 162 K HN 0.398 nan 8.250 nan 0.000 0.440 163 R N -0.605 119.920 120.500 0.043 0.000 2.888 163 R HA 0.542 4.882 4.340 -0.000 0.000 0.264 163 R C -0.941 175.421 176.300 0.104 0.000 1.045 163 R CA -0.845 55.306 56.100 0.085 0.000 0.962 163 R CB 1.802 32.152 30.300 0.084 0.000 1.210 163 R HN 0.057 nan 8.270 nan 0.000 0.479 164 I N 1.637 122.273 120.570 0.109 0.000 2.548 164 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 164 I C -1.528 174.635 176.117 0.077 0.000 1.103 164 I CA -0.636 60.746 61.300 0.136 0.000 1.049 164 I CB 1.790 39.883 38.000 0.155 0.000 1.232 164 I HN 0.451 nan 8.210 nan 0.000 0.429 165 Y N 6.059 126.436 120.300 0.128 0.000 2.468 165 Y HA 0.636 5.186 4.550 0.000 0.000 0.342 165 Y C -0.172 175.810 175.900 0.135 0.000 1.021 165 Y CA -0.735 57.469 58.100 0.173 0.000 1.079 165 Y CB 2.212 40.691 38.460 0.030 0.000 1.226 165 Y HN 0.294 nan 8.280 nan 0.000 0.460 166 I N 3.356 124.134 120.570 0.347 0.000 2.439 166 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 166 I C -1.256 175.025 176.117 0.274 0.000 1.021 166 I CA -0.834 60.609 61.300 0.238 0.000 1.091 166 I CB 1.485 39.587 38.000 0.172 0.000 1.242 166 I HN 0.239 nan 8.210 nan 0.000 0.439 167 V N 5.387 125.419 119.914 0.196 0.000 2.435 167 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 167 V C 0.039 176.220 176.094 0.145 0.000 1.030 167 V CA -0.295 62.114 62.300 0.181 0.000 0.881 167 V CB 1.601 33.485 31.823 0.102 0.000 0.983 167 V HN 0.876 nan 8.190 nan 0.000 0.445 168 S N 4.116 119.906 115.700 0.151 0.000 2.596 168 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 168 S C 0.033 174.696 174.600 0.106 0.000 1.155 168 S CA -0.803 57.465 58.200 0.115 0.000 0.827 168 S CB 1.782 65.047 63.200 0.107 0.000 1.130 168 S HN 0.230 nan 8.310 nan 0.000 0.467 169 I N 0.499 121.118 120.570 0.082 0.000 2.512 169 I HA 0.389 4.559 4.170 -0.000 0.000 0.247 169 I C 0.690 176.848 176.117 0.069 0.000 1.094 169 I CA 0.776 62.115 61.300 0.065 0.000 1.427 169 I CB -0.914 37.108 38.000 0.037 0.000 1.149 169 I HN 0.597 nan 8.210 nan 0.000 0.438 170 I N -0.039 120.572 120.570 0.068 0.000 2.569 170 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 170 I C -0.417 175.739 176.117 0.064 0.000 1.028 170 I CA -0.210 61.129 61.300 0.064 0.000 1.082 170 I CB 2.183 40.220 38.000 0.062 0.000 1.264 170 I HN -0.075 nan 8.210 nan 0.000 0.429 171 S N 2.279 118.016 115.700 0.061 0.000 2.549 171 S HA 0.481 4.951 4.470 -0.000 0.000 0.280 171 S C -0.492 174.143 174.600 0.058 0.000 1.109 171 S CA -0.715 57.520 58.200 0.059 0.000 0.905 171 S CB 2.102 65.335 63.200 0.055 0.000 1.081 171 S HN 0.735 nan 8.310 nan 0.000 0.477 172 S N 0.857 116.598 115.700 0.069 0.000 2.610 172 S HA 0.367 4.837 4.470 -0.000 0.000 0.273 172 S C 0.887 175.534 174.600 0.078 0.000 1.274 172 S CA -0.567 57.684 58.200 0.085 0.000 1.023 172 S CB 1.118 64.391 63.200 0.121 0.000 0.962 172 S HN 0.815 nan 8.310 nan 0.000 0.523 173 E N 0.568 120.814 120.200 0.076 0.000 2.058 173 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 173 E C 1.555 178.187 176.600 0.054 0.000 0.997 173 E CA 1.594 58.025 56.400 0.052 0.000 0.801 173 E CB -0.342 29.390 29.700 0.053 0.000 0.746 173 E HN 0.857 nan 8.360 nan 0.000 0.450 174 Y N 0.352 120.650 120.300 -0.003 0.000 2.151 174 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 174 Y C 2.023 177.917 175.900 -0.010 0.000 1.166 174 Y CA 2.146 60.242 58.100 -0.007 0.000 1.163 174 Y CB -0.722 37.737 38.460 -0.001 0.000 0.974 174 Y HN 0.094 nan 8.280 nan 0.000 0.511 175 G N -0.915 107.883 108.800 -0.004 0.000 2.402 175 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 175 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 175 G C 1.697 176.535 174.900 -0.104 0.000 1.162 175 G CA 1.198 46.258 45.100 -0.066 0.000 0.777 175 G HN 0.364 nan 8.290 nan 0.000 0.539 176 V N 1.812 121.688 119.914 -0.064 0.000 2.295 176 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 176 V C 2.648 178.672 176.094 -0.116 0.000 1.049 176 V CA 1.903 64.164 62.300 -0.065 0.000 1.024 176 V CB -0.472 31.326 31.823 -0.042 0.000 0.648 176 V HN 0.344 nan 8.190 nan 0.000 0.447 177 N N 0.231 118.843 118.700 -0.147 0.000 2.142 177 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 177 N C 1.886 177.259 175.510 -0.227 0.000 1.023 177 N CA 1.422 54.369 53.050 -0.172 0.000 0.852 177 N CB -0.278 38.113 38.487 -0.159 0.000 0.998 177 N HN 0.512 nan 8.380 nan 0.000 0.424 178 K N 1.024 121.230 120.400 -0.324 0.000 2.057 178 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 178 K C 2.024 178.489 176.600 -0.225 0.000 1.049 178 K CA 0.812 56.896 56.287 -0.338 0.000 0.931 178 K CB 0.022 32.223 32.500 -0.498 0.000 0.714 178 K HN 0.078 nan 8.250 nan 0.000 0.440 179 I N 0.699 121.168 120.570 -0.169 0.000 2.193 179 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 179 I C 2.018 178.047 176.117 -0.147 0.000 1.084 179 I CA 0.938 62.173 61.300 -0.108 0.000 1.365 179 I CB -0.157 37.820 38.000 -0.039 0.000 1.064 179 I HN 0.141 nan 8.210 nan 0.000 0.410 180 L N 0.083 121.215 121.223 -0.152 0.000 2.465 180 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 180 L C 2.341 179.090 176.870 -0.202 0.000 1.145 180 L CA 0.657 55.389 54.840 -0.179 0.000 0.834 180 L CB -0.377 41.591 42.059 -0.152 0.000 0.944 180 L HN 0.183 nan 8.230 nan 0.000 0.451 181 S N -0.603 114.976 115.700 -0.202 0.000 2.470 181 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 181 S C 1.910 176.366 174.600 -0.240 0.000 1.006 181 S CA 0.726 58.812 58.200 -0.190 0.000 0.934 181 S CB 0.207 63.305 63.200 -0.171 0.000 0.778 181 S HN 0.348 nan 8.310 nan 0.000 0.517 182 K N 0.217 120.410 120.400 -0.345 0.000 2.202 182 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 182 K C -0.587 175.567 176.600 -0.744 0.000 1.051 182 K CA 0.586 56.535 56.287 -0.564 0.000 0.977 182 K CB 0.263 32.329 32.500 -0.723 0.000 0.792 182 K HN 0.343 nan 8.250 nan 0.000 0.469 183 Y N 0.753 120.832 120.300 -0.368 0.000 2.592 183 Y HA 0.271 4.821 4.550 0.000 0.000 0.354 183 Y C -2.113 173.251 175.900 -0.894 0.000 1.063 183 Y CA -1.955 55.617 58.100 -0.880 0.000 1.205 183 Y CB 1.672 39.576 38.460 -0.927 0.000 1.106 183 Y HN 0.097 nan 8.280 nan 0.000 0.649 184 P HA -0.149 nan 4.420 nan 0.000 0.234 184 P C 0.931 178.073 177.300 -0.264 0.000 1.167 184 P CA 0.948 63.875 63.100 -0.289 0.000 0.763 184 P CB -0.168 31.440 31.700 -0.153 0.000 0.835 185 F N -1.363 118.561 119.950 -0.044 0.000 2.661 185 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 185 F C 1.028 176.733 175.800 -0.158 0.000 1.137 185 F CA -0.949 56.987 58.000 -0.106 0.000 1.454 185 F CB -1.489 37.489 39.000 -0.036 0.000 1.103 185 F HN -0.298 nan 8.300 nan 0.000 0.577 186 I N 1.230 121.640 120.570 -0.266 0.000 2.556 186 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 186 I C -0.583 175.468 176.117 -0.109 0.000 1.114 186 I CA -0.340 60.907 61.300 -0.089 0.000 1.418 186 I CB 0.288 38.206 38.000 -0.137 0.000 1.394 186 I HN -0.030 nan 8.210 nan 0.000 0.552 187 Y N 6.784 127.027 120.300 -0.094 0.000 2.452 187 Y HA 0.244 4.794 4.550 0.000 0.000 0.348 187 Y C -0.003 176.004 175.900 0.178 0.000 0.985 187 Y CA -0.559 57.545 58.100 0.007 0.000 1.214 187 Y CB 0.720 39.057 38.460 -0.206 0.000 1.136 187 Y HN 0.343 nan 8.280 nan 0.000 0.523 188 L N 6.053 127.425 121.223 0.248 0.000 2.276 188 L HA 0.536 4.876 4.340 -0.000 0.000 0.286 188 L C -1.556 175.468 176.870 0.258 0.000 1.024 188 L CA -0.944 54.050 54.840 0.256 0.000 0.826 188 L CB -0.513 41.608 42.059 0.103 0.000 1.211 188 L HN 0.270 nan 8.230 nan 0.000 0.422 189 F N 3.319 123.414 119.950 0.243 0.000 2.397 189 F HA 0.767 5.294 4.527 0.000 0.000 0.331 189 F C 0.846 176.737 175.800 0.152 0.000 1.090 189 F CA -0.206 57.929 58.000 0.224 0.000 1.065 189 F CB 1.996 41.111 39.000 0.192 0.000 1.184 189 F HN 0.542 nan 8.300 nan 0.000 0.499 190 T N 1.198 115.923 114.554 0.285 0.000 2.977 190 T HA 0.293 4.643 4.350 -0.000 0.000 0.345 190 T C 0.037 174.828 174.700 0.153 0.000 1.562 190 T CA -0.581 61.630 62.100 0.185 0.000 1.090 190 T CB 1.062 70.006 68.868 0.126 0.000 1.383 190 T HN 0.226 nan 8.240 nan 0.000 0.484 191 V N 2.017 122.004 119.914 0.122 0.000 2.871 191 V HA 0.533 4.653 4.120 -0.000 0.000 0.256 191 V C 1.121 177.260 176.094 0.075 0.000 1.082 191 V CA 1.433 63.792 62.300 0.099 0.000 1.105 191 V CB -0.492 31.377 31.823 0.078 0.000 0.713 191 V HN 1.041 nan 8.190 nan 0.000 0.473 192 A N -0.716 122.145 122.820 0.068 0.000 2.608 192 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 192 A C -1.449 176.164 177.584 0.049 0.000 1.066 192 A CA -0.449 51.619 52.037 0.052 0.000 0.676 192 A CB 1.301 20.328 19.000 0.046 0.000 1.277 192 A HN 0.070 nan 8.150 nan 0.000 0.413 193 I N 1.719 122.313 120.570 0.040 0.000 2.418 193 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 193 I C -1.176 174.964 176.117 0.038 0.000 1.008 193 I CA -0.584 60.738 61.300 0.037 0.000 1.104 193 I CB 1.993 40.008 38.000 0.025 0.000 1.264 193 I HN 0.548 nan 8.210 nan 0.000 0.438 194 D N 7.649 128.076 120.400 0.045 0.000 2.181 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 194 D C -1.700 174.628 176.300 0.048 0.000 1.020 194 D CA -1.683 52.344 54.000 0.046 0.000 0.891 194 D CB 1.941 42.772 40.800 0.052 0.000 1.187 194 D HN 0.162 nan 8.370 nan 0.000 0.443 195 P HA -0.117 nan 4.420 nan 0.000 0.211 195 P C 0.127 177.457 177.300 0.050 0.000 1.179 195 P CA 1.499 64.624 63.100 0.042 0.000 0.910 195 P CB 0.306 32.026 31.700 0.032 0.000 0.785 196 E N -1.272 118.955 120.200 0.045 0.000 2.370 196 E HA 0.594 4.944 4.350 -0.000 0.000 0.259 196 E C -0.863 175.763 176.600 0.044 0.000 0.947 196 E CA -0.958 55.465 56.400 0.040 0.000 0.809 196 E CB 1.091 30.805 29.700 0.025 0.000 1.300 196 E HN -0.110 nan 8.360 nan 0.000 0.419 197 L N 1.843 123.080 121.223 0.024 0.000 2.365 197 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 197 L C -0.257 176.628 176.870 0.026 0.000 1.000 197 L CA -1.219 53.642 54.840 0.033 0.000 0.819 197 L CB 1.661 43.718 42.059 -0.003 0.000 1.284 197 L HN 0.662 nan 8.230 nan 0.000 0.418 198 N N 1.025 119.760 118.700 0.059 0.000 2.418 198 N HA 0.078 4.818 4.740 -0.000 0.000 0.283 198 N C 0.213 175.736 175.510 0.020 0.000 1.267 198 N CA -0.497 52.569 53.050 0.028 0.000 0.975 198 N CB 0.081 38.578 38.487 0.017 0.000 1.167 198 N HN 0.509 nan 8.380 nan 0.000 0.581 199 N N -1.211 117.486 118.700 -0.004 0.000 2.585 199 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 199 N C 0.339 175.856 175.510 0.010 0.000 1.102 199 N CA 0.562 53.608 53.050 -0.008 0.000 0.920 199 N CB 0.021 38.496 38.487 -0.021 0.000 0.963 199 N HN 0.501 nan 8.380 nan 0.000 0.447 200 K N -0.279 120.142 120.400 0.035 0.000 2.358 200 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 200 K C 0.669 177.435 176.600 0.276 0.000 1.025 200 K CA 0.090 56.434 56.287 0.095 0.000 1.104 200 K CB 1.005 33.462 32.500 -0.072 0.000 0.855 200 K HN 0.113 nan 8.250 nan 0.000 0.531 201 G N 1.415 110.339 108.800 0.207 0.000 2.204 201 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 201 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 201 G C -0.776 174.239 174.900 0.191 0.000 1.062 201 G CA -0.283 44.909 45.100 0.153 0.000 0.798 201 G HN 0.164 nan 8.290 nan 0.000 0.496 202 Y N -0.438 119.864 120.300 0.003 0.000 2.360 202 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 202 Y C 1.265 177.176 175.900 0.019 0.000 1.039 202 Y CA -1.588 56.521 58.100 0.015 0.000 1.109 202 Y CB 1.002 39.468 38.460 0.011 0.000 1.201 202 Y HN 0.202 nan 8.280 nan 0.000 0.458 203 I N 4.547 125.189 120.570 0.121 0.000 2.634 203 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 203 I C -0.514 175.668 176.117 0.109 0.000 1.124 203 I CA 0.132 61.489 61.300 0.095 0.000 1.417 203 I CB 0.326 38.366 38.000 0.067 0.000 1.396 203 I HN 0.313 nan 8.210 nan 0.000 0.571 204 L N 7.489 128.762 121.223 0.082 0.000 2.362 204 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 204 L C -1.871 175.033 176.870 0.056 0.000 0.998 204 L CA -1.424 53.458 54.840 0.069 0.000 0.820 204 L CB 1.948 44.039 42.059 0.054 0.000 1.270 204 L HN 0.322 nan 8.230 nan 0.000 0.415 205 P HA -0.045 nan 4.420 nan 0.000 0.221 205 P C 0.974 178.318 177.300 0.073 0.000 1.150 205 P CA 0.913 64.047 63.100 0.057 0.000 0.800 205 P CB 0.261 31.991 31.700 0.049 0.000 0.787 206 G N 0.540 109.386 108.800 0.075 0.000 2.574 206 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.295 206 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.295 206 G C 0.124 175.082 174.900 0.098 0.000 1.300 206 G CA 0.601 45.754 45.100 0.088 0.000 0.944 206 G HN 0.402 nan 8.290 nan 0.000 0.551 207 L N -2.770 118.523 121.223 0.117 0.000 3.664 207 L HA 0.702 5.042 4.340 -0.000 0.000 0.341 207 L C 1.094 178.037 176.870 0.121 0.000 1.247 207 L CA 0.924 55.848 54.840 0.141 0.000 1.133 207 L CB 0.180 42.363 42.059 0.206 0.000 1.498 207 L HN 2.720 nan 8.230 nan 0.000 0.628 208 G N 0.633 109.509 108.800 0.127 0.000 2.472 208 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.205 208 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.205 208 G C -1.393 173.580 174.900 0.121 0.000 1.270 208 G CA -0.068 45.114 45.100 0.138 0.000 0.974 208 G HN 0.462 nan 8.290 nan 0.000 0.542 209 D N 1.007 121.467 120.400 0.101 0.000 2.380 209 D HA 0.680 5.320 4.640 -0.000 0.000 0.230 209 D C 1.439 177.698 176.300 -0.069 0.000 1.154 209 D CA 1.062 55.082 54.000 0.035 0.000 0.859 209 D CB 0.890 41.758 40.800 0.113 0.000 1.045 209 D HN 1.082 nan 8.370 nan 0.000 0.495 210 A N 3.866 126.655 122.820 -0.052 0.000 1.896 210 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 210 A C 2.125 179.610 177.584 -0.165 0.000 1.206 210 A CA 2.249 54.248 52.037 -0.063 0.000 0.647 210 A CB -1.360 17.683 19.000 0.071 0.000 0.828 210 A HN 0.676 nan 8.150 nan 0.000 0.455 211 G N -0.667 108.125 108.800 -0.014 0.000 2.469 211 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 211 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 211 G C 1.286 176.190 174.900 0.007 0.000 1.150 211 G CA 1.597 46.770 45.100 0.121 0.000 0.763 211 G HN 0.662 nan 8.290 nan 0.000 0.561 212 D N -0.379 119.986 120.400 -0.059 0.000 2.117 212 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 212 D C 2.595 178.736 176.300 -0.265 0.000 0.982 212 D CA 0.659 54.604 54.000 -0.092 0.000 0.828 212 D CB 0.064 40.833 40.800 -0.051 0.000 0.967 212 D HN 0.042 nan 8.370 nan 0.000 0.464 213 R N 0.189 120.398 120.500 -0.486 0.000 2.115 213 R HA 0.077 4.417 4.340 -0.000 0.000 0.230 213 R C 2.052 177.792 176.300 -0.933 0.000 1.111 213 R CA 1.093 56.674 56.100 -0.865 0.000 0.976 213 R CB -0.794 28.524 30.300 -1.636 0.000 0.870 213 R HN 0.279 nan 8.270 nan 0.000 0.445 214 A N -0.454 121.825 122.820 -0.902 0.000 2.030 214 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 214 A C 1.041 178.023 177.584 -1.003 0.000 1.164 214 A CA 0.544 52.004 52.037 -0.962 0.000 0.697 214 A CB 0.030 18.219 19.000 -1.350 0.000 0.827 214 A HN 0.274 nan 8.150 nan 0.000 0.457 215 F N -1.064 118.844 119.950 -0.070 0.000 2.838 215 F HA 0.364 4.891 4.527 0.000 0.000 0.329 215 F C 1.362 177.134 175.800 -0.047 0.000 1.116 215 F CA -0.526 57.452 58.000 -0.038 0.000 1.155 215 F CB -0.075 38.910 39.000 -0.024 0.000 1.106 215 F HN 0.166 nan 8.300 nan 0.000 0.538 216 G N 0.000 108.798 108.800 -0.004 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925