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_E 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 0.000 177.168 177.300 -0.220 0.000 1.155 2 P CA 0.000 62.893 63.100 -0.345 0.000 0.800 2 P CB 0.000 31.398 31.700 -0.503 0.000 0.726 3 L N 3.058 124.086 121.223 -0.325 0.000 2.313 3 L HA 0.648 4.549 4.340 -0.732 0.000 0.283 3 L C -1.675 174.929 176.870 -0.444 0.000 1.013 3 L CA -0.514 54.181 54.840 -0.241 0.000 0.816 3 L CB 0.715 42.664 42.059 -0.184 0.000 1.236 3 L HN 0.311 nan 8.230 nan 0.000 0.419 4 Y N 4.413 124.488 120.300 -0.375 0.000 2.338 4 Y HA 0.532 4.645 4.550 -0.728 0.000 0.328 4 Y C -0.332 175.399 175.900 -0.282 0.000 0.965 4 Y CA -0.806 56.998 58.100 -0.494 0.000 1.208 4 Y CB 1.973 39.668 38.460 -1.276 0.000 1.132 4 Y HN 0.270 nan 8.280 nan 0.000 0.469 5 V N 5.868 125.755 119.914 -0.045 0.000 2.294 5 V HA 0.245 3.926 4.120 -0.732 0.000 0.272 5 V C -0.140 175.988 176.094 0.057 0.000 1.027 5 V CA -0.643 61.666 62.300 0.015 0.000 0.823 5 V CB 0.435 32.254 31.823 -0.006 0.000 1.030 5 V HN 0.515 nan 8.190 nan 0.000 0.457 6 I N 5.306 125.942 120.570 0.111 0.000 2.293 6 I HA 0.212 3.943 4.170 -0.732 0.000 0.299 6 I C 0.391 176.568 176.117 0.101 0.000 1.153 6 I CA -0.151 61.230 61.300 0.135 0.000 1.302 6 I CB 0.211 38.331 38.000 0.201 0.000 1.460 6 I HN 0.684 nan 8.210 nan 0.000 0.552 7 D N 4.665 125.112 120.400 0.077 0.000 3.035 7 D HA 0.191 4.392 4.640 -0.732 0.000 0.290 7 D C 0.113 176.449 176.300 0.060 0.000 1.360 7 D CA -0.505 53.532 54.000 0.062 0.000 0.862 7 D CB 0.249 41.076 40.800 0.045 0.000 1.078 7 D HN 0.270 nan 8.370 nan 0.000 0.487 8 K N 0.620 121.062 120.400 0.069 0.000 2.098 8 K HA 0.241 4.122 4.320 -0.732 0.000 0.257 8 K C -1.624 175.008 176.600 0.052 0.000 0.999 8 K CA -1.904 54.418 56.287 0.059 0.000 0.924 8 K CB 0.823 33.363 32.500 0.066 0.000 1.028 8 K HN -0.180 nan 8.250 nan 0.000 0.466 9 P HA -0.265 nan 4.420 nan 0.000 0.216 9 P C 1.265 178.601 177.300 0.060 0.000 1.167 9 P CA 1.176 64.305 63.100 0.047 0.000 0.914 9 P CB 0.069 31.785 31.700 0.028 0.000 0.793 10 I N -0.673 119.909 120.570 0.021 0.000 2.264 10 I HA -0.236 3.495 4.170 -0.732 0.000 0.248 10 I C 1.992 178.140 176.117 0.053 0.000 1.111 10 I CA 2.345 63.645 61.300 -0.001 0.000 1.382 10 I CB -1.181 36.787 38.000 -0.053 0.000 1.060 10 I HN 0.051 nan 8.210 nan 0.000 0.418 11 T N -2.076 112.511 114.554 0.055 0.000 2.951 11 T HA -0.061 3.849 4.350 -0.732 0.000 0.268 11 T C 1.971 176.715 174.700 0.073 0.000 1.073 11 T CA 1.129 63.267 62.100 0.063 0.000 1.134 11 T CB -0.695 68.215 68.868 0.070 0.000 0.884 11 T HN 0.371 nan 8.240 nan 0.000 0.479 12 L N 0.079 121.350 121.223 0.080 0.000 2.072 12 L HA 0.050 3.951 4.340 -0.732 0.000 0.205 12 L C 2.795 179.716 176.870 0.085 0.000 1.079 12 L CA 1.691 56.573 54.840 0.070 0.000 0.752 12 L CB -0.718 41.378 42.059 0.062 0.000 0.906 12 L HN 0.389 nan 8.230 nan 0.000 0.436 13 H N 0.647 119.721 119.070 0.006 0.000 2.319 13 H HA -0.201 3.920 4.556 -0.726 0.000 0.297 13 H C 2.251 177.577 175.328 -0.004 0.000 1.097 13 H CA 2.144 58.194 56.048 0.002 0.000 1.285 13 H CB 0.046 29.807 29.762 -0.002 0.000 1.368 13 H HN 0.183 nan 8.280 nan 0.000 0.495 14 I N -0.217 120.478 120.570 0.209 0.000 2.252 14 I HA -0.202 3.528 4.170 -0.732 0.000 0.245 14 I C 2.350 178.466 176.117 -0.002 0.000 1.102 14 I CA 0.827 62.190 61.300 0.104 0.000 1.385 14 I CB -0.224 37.814 38.000 0.063 0.000 1.064 14 I HN 0.325 nan 8.210 nan 0.000 0.414 15 L N 0.616 121.844 121.223 0.008 0.000 2.079 15 L HA -0.194 3.707 4.340 -0.732 0.000 0.210 15 L C 2.411 179.273 176.870 -0.014 0.000 1.081 15 L CA 2.104 56.941 54.840 -0.006 0.000 0.752 15 L CB -1.013 41.057 42.059 0.018 0.000 0.896 15 L HN 0.146 nan 8.230 nan 0.000 0.433 16 T N -0.317 114.217 114.554 -0.032 0.000 2.684 16 T HA -0.211 3.700 4.350 -0.732 0.000 0.267 16 T C 1.794 176.466 174.700 -0.046 0.000 1.036 16 T CA 1.808 63.880 62.100 -0.047 0.000 1.148 16 T CB -0.228 68.581 68.868 -0.098 0.000 0.863 16 T HN 0.516 nan 8.240 nan 0.000 0.436 17 Q N 0.619 120.371 119.800 -0.081 0.000 2.135 17 Q HA -0.024 3.877 4.340 -0.732 0.000 0.204 17 Q C 2.498 178.509 176.000 0.019 0.000 0.981 17 Q CA 1.089 56.867 55.803 -0.041 0.000 0.856 17 Q CB -0.534 28.173 28.738 -0.053 0.000 0.902 17 Q HN 0.496 nan 8.270 nan 0.000 0.425 18 L N 0.134 121.346 121.223 -0.019 0.000 2.093 18 L HA -0.160 3.741 4.340 -0.732 0.000 0.208 18 L C 2.660 179.643 176.870 0.188 0.000 1.085 18 L CA 1.085 55.931 54.840 0.009 0.000 0.755 18 L CB -0.328 41.630 42.059 -0.169 0.000 0.904 18 L HN 0.161 nan 8.230 nan 0.000 0.435 19 R N -0.241 120.314 120.500 0.093 0.000 2.075 19 R HA -0.110 3.790 4.340 -0.732 0.000 0.232 19 R C 0.618 176.952 176.300 0.057 0.000 1.126 19 R CA 0.509 56.658 56.100 0.082 0.000 0.963 19 R CB -0.359 29.967 30.300 0.044 0.000 0.858 19 R HN 0.189 nan 8.270 nan 0.000 0.435 20 D N 1.767 122.195 120.400 0.048 0.000 2.502 20 D HA -0.096 4.105 4.640 -0.732 0.000 0.249 20 D C 0.756 177.049 176.300 -0.011 0.000 1.188 20 D CA 0.458 54.475 54.000 0.028 0.000 0.890 20 D CB 0.726 41.568 40.800 0.069 0.000 1.140 20 D HN 0.239 nan 8.370 nan 0.000 0.505 21 K N 3.141 123.449 120.400 -0.153 0.000 2.360 21 K HA -0.185 3.695 4.320 -0.732 0.000 0.201 21 K C 0.940 177.373 176.600 -0.279 0.000 1.046 21 K CA 1.066 57.201 56.287 -0.252 0.000 0.945 21 K CB -0.230 32.040 32.500 -0.384 0.000 0.750 21 K HN 0.476 nan 8.250 nan 0.000 0.464 22 Y N 2.011 122.319 120.300 0.012 0.000 2.465 22 Y HA 0.085 4.196 4.550 -0.733 0.000 0.311 22 Y C 0.064 175.977 175.900 0.022 0.000 1.204 22 Y CA -0.338 57.767 58.100 0.009 0.000 1.272 22 Y CB 0.404 38.868 38.460 0.006 0.000 1.083 22 Y HN -0.066 nan 8.280 nan 0.000 0.508 23 T N 1.807 116.437 114.554 0.127 0.000 2.743 23 T HA 0.076 3.986 4.350 -0.732 0.000 0.292 23 T C -0.211 174.552 174.700 0.105 0.000 0.972 23 T CA -1.033 61.148 62.100 0.135 0.000 0.967 23 T CB 0.339 69.314 68.868 0.179 0.000 0.926 23 T HN 0.242 nan 8.240 nan 0.000 0.459 24 D N 2.433 122.887 120.400 0.091 0.000 2.362 24 D HA -0.064 4.137 4.640 -0.732 0.000 0.238 24 D C 1.421 177.764 176.300 0.072 0.000 1.212 24 D CA -0.426 53.609 54.000 0.058 0.000 0.902 24 D CB 0.801 41.633 40.800 0.054 0.000 1.180 24 D HN 0.667 nan 8.370 nan 0.000 0.445 25 Q N 0.380 120.192 119.800 0.020 0.000 2.135 25 Q HA -0.183 3.718 4.340 -0.732 0.000 0.204 25 Q C 2.115 178.166 176.000 0.085 0.000 0.981 25 Q CA 1.277 57.089 55.803 0.015 0.000 0.856 25 Q CB -0.369 28.347 28.738 -0.036 0.000 0.902 25 Q HN 0.635 nan 8.270 nan 0.000 0.425 26 I N 1.464 122.078 120.570 0.072 0.000 2.142 26 I HA -0.263 3.468 4.170 -0.732 0.000 0.240 26 I C 2.027 178.190 176.117 0.077 0.000 1.078 26 I CA 1.302 62.644 61.300 0.071 0.000 1.343 26 I CB -0.513 37.520 38.000 0.056 0.000 1.046 26 I HN 0.362 nan 8.210 nan 0.000 0.405 27 N N 0.399 119.149 118.700 0.083 0.000 2.381 27 N HA -0.161 4.139 4.740 -0.732 0.000 0.182 27 N C 1.776 177.333 175.510 0.079 0.000 1.025 27 N CA 1.070 54.161 53.050 0.069 0.000 0.888 27 N CB -0.224 38.304 38.487 0.068 0.000 0.965 27 N HN 0.256 nan 8.380 nan 0.000 0.438 28 F N 2.569 122.503 119.950 -0.027 0.000 2.075 28 F HA -0.079 4.015 4.527 -0.722 0.000 0.297 28 F C 2.451 178.221 175.800 -0.050 0.000 1.113 28 F CA 1.361 59.335 58.000 -0.044 0.000 1.218 28 F CB -0.028 38.926 39.000 -0.077 0.000 0.984 28 F HN -0.132 nan 8.300 nan 0.000 0.472 29 R N 0.387 120.949 120.500 0.105 0.000 2.073 29 R HA -0.166 3.735 4.340 -0.732 0.000 0.234 29 R C 2.246 178.525 176.300 -0.035 0.000 1.134 29 R CA 1.832 57.942 56.100 0.017 0.000 0.952 29 R CB -0.472 29.862 30.300 0.058 0.000 0.850 29 R HN 0.287 nan 8.270 nan 0.000 0.433 30 K N 0.304 120.697 120.400 -0.011 0.000 2.074 30 K HA -0.137 3.744 4.320 -0.732 0.000 0.209 30 K C 1.879 178.446 176.600 -0.055 0.000 1.048 30 K CA 1.354 57.630 56.287 -0.018 0.000 0.926 30 K CB -0.168 32.332 32.500 0.000 0.000 0.713 30 K HN 0.168 nan 8.250 nan 0.000 0.444 31 N N 0.907 119.550 118.700 -0.095 0.000 2.166 31 N HA -0.134 4.167 4.740 -0.732 0.000 0.186 31 N C 1.694 177.111 175.510 -0.155 0.000 1.019 31 N CA 0.800 53.777 53.050 -0.121 0.000 0.856 31 N CB -0.132 38.257 38.487 -0.164 0.000 0.993 31 N HN 0.036 nan 8.380 nan 0.000 0.426 32 L N 0.841 121.934 121.223 -0.218 0.000 2.093 32 L HA -0.052 3.849 4.340 -0.732 0.000 0.208 32 L C 2.126 178.945 176.870 -0.086 0.000 1.085 32 L CA 1.019 55.748 54.840 -0.186 0.000 0.755 32 L CB -0.567 41.368 42.059 -0.207 0.000 0.904 32 L HN -0.093 nan 8.230 nan 0.000 0.435 33 V N -0.756 119.121 119.914 -0.061 0.000 2.307 33 V HA -0.246 3.435 4.120 -0.732 0.000 0.245 33 V C 2.690 178.758 176.094 -0.043 0.000 1.045 33 V CA 1.766 64.046 62.300 -0.034 0.000 1.024 33 V CB -0.621 31.191 31.823 -0.019 0.000 0.651 33 V HN 0.432 nan 8.190 nan 0.000 0.449 34 R N -0.340 120.130 120.500 -0.049 0.000 2.091 34 R HA -0.160 3.741 4.340 -0.732 0.000 0.238 34 R C 2.338 178.610 176.300 -0.047 0.000 1.136 34 R CA 1.677 57.747 56.100 -0.049 0.000 0.959 34 R CB -0.302 29.971 30.300 -0.044 0.000 0.856 34 R HN 0.427 nan 8.270 nan 0.000 0.437 35 L N -0.566 120.629 121.223 -0.046 0.000 2.017 35 L HA -0.107 3.794 4.340 -0.732 0.000 0.208 35 L C 2.516 179.373 176.870 -0.022 0.000 1.073 35 L CA 1.457 56.281 54.840 -0.028 0.000 0.745 35 L CB -0.805 41.235 42.059 -0.032 0.000 0.894 35 L HN 0.469 nan 8.230 nan 0.000 0.432 36 G N -0.429 108.353 108.800 -0.029 0.000 2.513 36 G HA2 -0.324 3.197 3.960 -0.732 0.000 0.219 36 G HA3 -0.324 3.197 3.960 -0.732 0.000 0.219 36 G C 1.686 176.552 174.900 -0.058 0.000 1.160 36 G CA 0.880 45.963 45.100 -0.028 0.000 0.767 36 G HN 0.278 nan 8.290 nan 0.000 0.571 37 R N -0.192 120.266 120.500 -0.070 0.000 2.082 37 R HA -0.019 3.881 4.340 -0.732 0.000 0.234 37 R C 2.704 178.953 176.300 -0.085 0.000 1.136 37 R CA 1.553 57.591 56.100 -0.104 0.000 0.935 37 R CB -0.487 29.757 30.300 -0.094 0.000 0.842 37 R HN 0.405 nan 8.270 nan 0.000 0.430 38 I N 0.983 121.525 120.570 -0.046 0.000 2.118 38 I HA -0.361 3.370 4.170 -0.732 0.000 0.241 38 I C 2.299 178.457 176.117 0.068 0.000 1.070 38 I CA 1.532 62.836 61.300 0.006 0.000 1.327 38 I CB -0.376 37.625 38.000 0.002 0.000 1.034 38 I HN 0.221 nan 8.210 nan 0.000 0.405 39 L N 0.323 121.567 121.223 0.035 0.000 2.127 39 L HA -0.172 3.728 4.340 -0.732 0.000 0.211 39 L C 2.643 179.465 176.870 -0.080 0.000 1.089 39 L CA 1.436 56.298 54.840 0.037 0.000 0.757 39 L CB -1.177 40.908 42.059 0.044 0.000 0.899 39 L HN 0.373 nan 8.230 nan 0.000 0.434 40 G N -0.692 108.030 108.800 -0.130 0.000 2.433 40 G HA2 -0.361 3.159 3.960 -0.732 0.000 0.216 40 G HA3 -0.361 3.159 3.960 -0.732 0.000 0.216 40 G C 1.448 176.164 174.900 -0.307 0.000 1.186 40 G CA 0.882 45.797 45.100 -0.309 0.000 0.779 40 G HN 0.381 nan 8.290 nan 0.000 0.543 41 Y N 1.650 121.769 120.300 -0.300 0.000 2.069 41 Y HA -0.214 4.297 4.550 -0.066 0.000 0.278 41 Y C 2.807 178.641 175.900 -0.109 0.000 1.175 41 Y CA 2.412 60.390 58.100 -0.204 0.000 1.134 41 Y CB -0.122 38.256 38.460 -0.137 0.000 0.965 41 Y HN 0.176 nan 8.280 nan 0.000 0.498 42 E N 0.594 120.758 120.200 -0.060 0.000 2.058 42 E HA -0.228 3.683 4.350 -0.732 0.000 0.194 42 E C 2.402 178.928 176.600 -0.123 0.000 0.997 42 E CA 1.845 58.220 56.400 -0.042 0.000 0.801 42 E CB -0.528 29.314 29.700 0.237 0.000 0.746 42 E HN 0.656 nan 8.360 nan 0.000 0.450 43 I N 0.957 121.323 120.570 -0.339 0.000 2.226 43 I HA -0.260 3.471 4.170 -0.732 0.000 0.245 43 I C 2.387 178.339 176.117 -0.276 0.000 1.100 43 I CA 0.750 61.710 61.300 -0.567 0.000 1.374 43 I CB -0.249 37.271 38.000 -0.800 0.000 1.057 43 I HN -0.022 nan 8.210 nan 0.000 0.413 44 S N 1.117 116.725 115.700 -0.155 0.000 2.372 44 S HA -0.219 3.812 4.470 -0.732 0.000 0.227 44 S C 1.620 176.140 174.600 -0.134 0.000 1.044 44 S CA 1.667 59.816 58.200 -0.086 0.000 1.050 44 S CB -0.478 62.634 63.200 -0.146 0.000 0.901 44 S HN 0.477 nan 8.310 nan 0.000 0.447 45 N N 0.905 119.476 118.700 -0.215 0.000 2.573 45 N HA -0.047 4.254 4.740 -0.732 0.000 0.187 45 N C 1.571 177.094 175.510 0.022 0.000 1.107 45 N CA 1.357 54.325 53.050 -0.138 0.000 0.918 45 N CB -0.365 38.001 38.487 -0.200 0.000 0.966 45 N HN 0.720 nan 8.380 nan 0.000 0.448 46 T N -2.726 111.859 114.554 0.051 0.000 3.022 46 T HA 0.220 4.130 4.350 -0.732 0.000 0.250 46 T C 0.947 175.734 174.700 0.145 0.000 1.060 46 T CA -0.268 61.932 62.100 0.167 0.000 1.013 46 T CB 0.194 69.201 68.868 0.232 0.000 0.982 46 T HN -0.051 nan 8.240 nan 0.000 0.508 47 L N 2.317 123.577 121.223 0.063 0.000 2.499 47 L HA 0.175 4.076 4.340 -0.732 0.000 0.281 47 L C 0.648 177.611 176.870 0.154 0.000 1.234 47 L CA -0.137 54.733 54.840 0.050 0.000 0.839 47 L CB 0.242 42.288 42.059 -0.021 0.000 1.104 47 L HN 0.283 nan 8.230 nan 0.000 0.500 48 D N 1.364 121.819 120.400 0.091 0.000 2.390 48 D HA 0.194 4.394 4.640 -0.732 0.000 0.249 48 D C -0.830 175.545 176.300 0.125 0.000 1.144 48 D CA 0.312 54.350 54.000 0.062 0.000 0.880 48 D CB 0.704 41.511 40.800 0.010 0.000 1.182 48 D HN 0.312 nan 8.370 nan 0.000 0.451 49 Y N -0.365 119.940 120.300 0.008 0.000 2.677 49 Y HA 0.538 4.653 4.550 -0.724 0.000 0.334 49 Y C -0.779 175.125 175.900 0.007 0.000 1.154 49 Y CA -1.180 56.922 58.100 0.003 0.000 1.070 49 Y CB 0.844 39.306 38.460 0.002 0.000 1.294 49 Y HN 0.296 nan 8.280 nan 0.000 0.475 50 E N 1.524 121.836 120.200 0.186 0.000 2.277 50 E HA 0.628 4.538 4.350 -0.732 0.000 0.266 50 E C -1.439 175.274 176.600 0.188 0.000 0.901 50 E CA -0.982 55.466 56.400 0.080 0.000 0.782 50 E CB 2.790 32.515 29.700 0.043 0.000 1.228 50 E HN 0.686 nan 8.360 nan 0.000 0.424 51 I N 2.160 122.795 120.570 0.109 0.000 2.396 51 I HA 0.337 4.068 4.170 -0.732 0.000 0.292 51 I C 0.221 176.380 176.117 0.070 0.000 0.999 51 I CA -0.833 60.538 61.300 0.117 0.000 1.310 51 I CB 1.379 39.433 38.000 0.089 0.000 1.404 51 I HN 0.532 nan 8.210 nan 0.000 0.496 52 V N 2.411 122.362 119.914 0.063 0.000 3.105 52 V HA 0.674 4.355 4.120 -0.732 0.000 0.311 52 V C -1.006 175.107 176.094 0.032 0.000 1.287 52 V CA -0.650 61.675 62.300 0.041 0.000 1.066 52 V CB 2.041 33.886 31.823 0.037 0.000 1.105 52 V HN 0.846 nan 8.190 nan 0.000 0.462 53 E N -0.469 119.745 120.200 0.023 0.000 2.317 53 E HA 0.763 4.674 4.350 -0.732 0.000 0.270 53 E C -2.135 174.474 176.600 0.015 0.000 0.885 53 E CA -0.733 55.678 56.400 0.018 0.000 0.760 53 E CB 2.738 32.448 29.700 0.016 0.000 1.227 53 E HN 0.967 nan 8.360 nan 0.000 0.434 54 V N 2.347 122.268 119.914 0.012 0.000 3.087 54 V HA 0.376 4.057 4.120 -0.732 0.000 0.306 54 V C -1.654 174.444 176.094 0.007 0.000 1.187 54 V CA -0.578 61.727 62.300 0.009 0.000 0.999 54 V CB 2.084 33.912 31.823 0.009 0.000 1.049 54 V HN 0.847 nan 8.190 nan 0.000 0.431 55 E N 2.817 123.020 120.200 0.006 0.000 2.109 55 E HA 0.506 4.416 4.350 -0.732 0.000 0.278 55 E C -0.089 176.514 176.600 0.004 0.000 0.954 55 E CA -0.349 56.054 56.400 0.005 0.000 0.779 55 E CB 1.343 31.046 29.700 0.004 0.000 1.093 55 E HN 0.949 nan 8.360 nan 0.000 0.401 56 T N 1.531 116.087 114.554 0.004 0.000 2.828 56 T HA 0.225 4.136 4.350 -0.732 0.000 0.290 56 T C -1.712 172.989 174.700 0.002 0.000 1.019 56 T CA -1.454 60.648 62.100 0.003 0.000 1.031 56 T CB 1.081 69.950 68.868 0.002 0.000 1.001 56 T HN 0.269 nan 8.240 nan 0.000 0.531 57 P HA 0.028 nan 4.420 nan 0.000 0.220 57 P C 1.076 178.376 177.300 0.001 0.000 1.144 57 P CA 0.842 63.942 63.100 0.001 0.000 0.800 57 P CB -0.083 31.617 31.700 0.000 0.000 0.772 58 L N -1.978 119.245 121.223 0.001 0.000 2.645 58 L HA 0.167 4.068 4.340 -0.732 0.000 0.235 58 L C 1.289 178.160 176.870 0.002 0.000 1.150 58 L CA 0.441 55.282 54.840 0.002 0.000 0.911 58 L CB -1.194 40.867 42.059 0.002 0.000 1.077 58 L HN 0.139 nan 8.230 nan 0.000 0.438 59 G N 0.980 109.781 108.800 0.002 0.000 2.203 59 G HA2 -0.268 3.253 3.960 -0.732 0.000 0.263 59 G HA3 -0.268 3.253 3.960 -0.732 0.000 0.263 59 G C 0.210 175.112 174.900 0.003 0.000 1.012 59 G CA 0.509 45.611 45.100 0.002 0.000 0.749 59 G HN 0.356 nan 8.290 nan 0.000 0.512 60 V N -4.047 115.869 119.914 0.003 0.000 2.919 60 V HA 0.911 4.592 4.120 -0.732 0.000 0.316 60 V C -0.019 176.078 176.094 0.005 0.000 1.077 60 V CA -1.668 60.635 62.300 0.004 0.000 0.977 60 V CB 1.911 33.737 31.823 0.004 0.000 1.039 60 V HN 0.236 nan 8.190 nan 0.000 0.441 61 K N 1.518 121.922 120.400 0.006 0.000 2.164 61 K HA 0.733 4.614 4.320 -0.732 0.000 0.258 61 K C -0.591 176.013 176.600 0.008 0.000 0.951 61 K CA -0.397 55.894 56.287 0.007 0.000 0.844 61 K CB 1.943 34.447 32.500 0.007 0.000 1.099 61 K HN 0.987 nan 8.250 nan 0.000 0.435 62 T N 0.795 115.355 114.554 0.009 0.000 2.868 62 T HA 0.300 4.211 4.350 -0.732 0.000 0.306 62 T C -1.290 173.418 174.700 0.014 0.000 1.224 62 T CA -0.874 61.233 62.100 0.011 0.000 1.012 62 T CB 1.111 69.984 68.868 0.009 0.000 1.221 62 T HN 0.409 nan 8.240 nan 0.000 0.499 63 K N 1.156 121.566 120.400 0.017 0.000 2.154 63 K HA 0.650 4.531 4.320 -0.732 0.000 0.264 63 K C 0.279 176.892 176.600 0.023 0.000 1.008 63 K CA -0.537 55.764 56.287 0.023 0.000 0.937 63 K CB 1.234 33.751 32.500 0.029 0.000 1.002 63 K HN 0.753 nan 8.250 nan 0.000 0.469 64 G N 0.126 108.942 108.800 0.028 0.000 2.788 64 G HA2 0.531 4.051 3.960 -0.732 0.000 0.293 64 G HA3 0.531 4.051 3.960 -0.732 0.000 0.293 64 G C -1.498 173.424 174.900 0.037 0.000 1.392 64 G CA -0.542 44.571 45.100 0.022 0.000 0.810 64 G HN 0.354 nan 8.290 nan 0.000 0.508 65 V N 0.251 120.174 119.914 0.015 0.000 2.815 65 V HA 0.701 4.381 4.120 -0.732 0.000 0.314 65 V C -1.197 174.911 176.094 0.024 0.000 1.064 65 V CA -0.570 61.745 62.300 0.026 0.000 0.952 65 V CB 2.052 33.804 31.823 -0.119 0.000 1.020 65 V HN 0.747 nan 8.190 nan 0.000 0.439 66 D N 2.476 122.921 120.400 0.074 0.000 2.478 66 D HA 0.334 4.535 4.640 -0.732 0.000 0.240 66 D C -0.708 175.648 176.300 0.094 0.000 1.364 66 D CA -0.329 53.706 54.000 0.057 0.000 0.987 66 D CB 1.272 42.103 40.800 0.051 0.000 1.328 66 D HN 0.431 nan 8.370 nan 0.000 0.584 67 I N 4.171 124.777 120.570 0.061 0.000 2.213 67 I HA 0.036 3.766 4.170 -0.732 0.000 0.295 67 I C 2.028 178.175 176.117 0.050 0.000 1.172 67 I CA -0.113 61.238 61.300 0.085 0.000 1.443 67 I CB 0.255 38.281 38.000 0.044 0.000 1.491 67 I HN 0.403 nan 8.210 nan 0.000 0.652 68 T N -0.907 113.677 114.554 0.050 0.000 2.803 68 T HA -0.222 3.689 4.350 -0.732 0.000 0.269 68 T C 1.368 176.070 174.700 0.003 0.000 1.052 68 T CA 1.228 63.342 62.100 0.023 0.000 1.136 68 T CB -0.183 68.697 68.868 0.019 0.000 0.864 68 T HN 0.370 nan 8.240 nan 0.000 0.467 69 D N 1.172 121.572 120.400 0.001 0.000 2.354 69 D HA 0.005 4.206 4.640 -0.732 0.000 0.216 69 D C 1.695 177.951 176.300 -0.072 0.000 0.970 69 D CA 0.338 54.316 54.000 -0.037 0.000 0.905 69 D CB -0.434 40.342 40.800 -0.040 0.000 0.903 69 D HN 0.450 nan 8.370 nan 0.000 0.508 70 L N 0.254 121.456 121.223 -0.035 0.000 2.549 70 L HA -0.089 3.812 4.340 -0.732 0.000 0.230 70 L C 1.401 178.251 176.870 -0.033 0.000 1.162 70 L CA 0.577 55.403 54.840 -0.023 0.000 0.834 70 L CB -0.145 41.941 42.059 0.045 0.000 0.947 70 L HN 0.051 nan 8.230 nan 0.000 0.452 71 N N -0.383 118.294 118.700 -0.040 0.000 2.220 71 N HA 0.043 4.344 4.740 -0.732 0.000 0.195 71 N C 0.100 175.576 175.510 -0.057 0.000 1.123 71 N CA 0.212 53.241 53.050 -0.035 0.000 0.874 71 N CB 0.424 38.899 38.487 -0.020 0.000 0.995 71 N HN 0.320 nan 8.380 nan 0.000 0.498 72 N N 1.126 119.776 118.700 -0.083 0.000 2.806 72 N HA 0.306 4.607 4.740 -0.732 0.000 0.315 72 N C -0.681 174.742 175.510 -0.145 0.000 1.738 72 N CA 0.028 53.023 53.050 -0.091 0.000 0.993 72 N CB 1.222 39.667 38.487 -0.070 0.000 1.324 72 N HN 0.143 nan 8.380 nan 0.000 0.493 73 I N 0.454 120.919 120.570 -0.176 0.000 2.465 73 I HA 0.406 4.137 4.170 -0.732 0.000 0.291 73 I C -0.529 175.482 176.117 -0.177 0.000 1.014 73 I CA -1.017 60.126 61.300 -0.262 0.000 1.093 73 I CB 2.511 40.229 38.000 -0.470 0.000 1.267 73 I HN -0.266 nan 8.210 nan 0.000 0.431 74 V N 7.149 126.967 119.914 -0.160 0.000 2.443 74 V HA 0.448 4.128 4.120 -0.732 0.000 0.293 74 V C -0.125 175.910 176.094 -0.099 0.000 1.021 74 V CA -0.411 61.828 62.300 -0.101 0.000 0.848 74 V CB 1.988 33.767 31.823 -0.073 0.000 0.998 74 V HN 0.477 nan 8.190 nan 0.000 0.424 75 I N 5.781 126.308 120.570 -0.070 0.000 2.331 75 I HA 0.458 4.189 4.170 -0.732 0.000 0.292 75 I C -0.345 175.757 176.117 -0.025 0.000 0.998 75 I CA -0.342 60.930 61.300 -0.046 0.000 1.267 75 I CB 1.540 39.533 38.000 -0.011 0.000 1.386 75 I HN 0.415 nan 8.210 nan 0.000 0.476 76 I N 6.217 126.773 120.570 -0.023 0.000 2.321 76 I HA 0.197 3.928 4.170 -0.732 0.000 0.291 76 I C 0.053 176.168 176.117 -0.003 0.000 0.998 76 I CA -0.435 60.853 61.300 -0.020 0.000 1.227 76 I CB 1.051 39.031 38.000 -0.035 0.000 1.368 76 I HN 0.544 nan 8.210 nan 0.000 0.466 77 N N 7.237 125.942 118.700 0.007 0.000 2.420 77 N HA 0.283 4.584 4.740 -0.732 0.000 0.249 77 N C 0.698 176.221 175.510 0.023 0.000 1.033 77 N CA -0.101 52.967 53.050 0.029 0.000 0.944 77 N CB 1.294 39.810 38.487 0.048 0.000 1.113 77 N HN 0.592 nan 8.380 nan 0.000 0.502 78 I N 3.800 124.385 120.570 0.026 0.000 3.111 78 I HA -0.060 3.671 4.170 -0.732 0.000 0.272 78 I C 0.714 176.864 176.117 0.056 0.000 1.268 78 I CA 0.385 61.691 61.300 0.010 0.000 1.467 78 I CB -0.115 37.897 38.000 0.020 0.000 1.087 78 I HN 0.544 nan 8.210 nan 0.000 0.467 79 L N -1.383 119.897 121.223 0.096 0.000 1.437 79 L HA -0.336 3.565 4.340 -0.732 0.000 0.353 79 L C 0.956 177.929 176.870 0.172 0.000 1.016 79 L CA -0.098 54.827 54.840 0.141 0.000 1.221 79 L CB -0.651 41.526 42.059 0.197 0.000 0.476 79 L HN 0.284 nan 8.230 nan 0.000 0.219 80 R N -1.226 119.373 120.500 0.165 0.000 3.923 80 R HA -0.331 3.570 4.340 -0.732 0.000 0.400 80 R C 1.087 177.635 176.300 0.413 0.000 0.241 80 R CA 1.524 57.754 56.100 0.217 0.000 1.284 80 R CB -1.670 28.765 30.300 0.225 0.000 1.006 80 R HN 1.056 nan 8.270 nan 0.000 0.559 81 A N 0.448 123.521 122.820 0.421 0.000 2.076 81 A HA -0.016 3.865 4.320 -0.732 0.000 0.220 81 A C 2.210 179.931 177.584 0.229 0.000 1.160 81 A CA 2.383 54.617 52.037 0.329 0.000 0.653 81 A CB -0.678 18.453 19.000 0.218 0.000 0.801 81 A HN 0.699 nan 8.150 nan 0.000 0.455 82 A N -0.506 122.429 122.820 0.191 0.000 2.015 82 A HA 0.079 3.960 4.320 -0.732 0.000 0.219 82 A C 2.131 179.793 177.584 0.129 0.000 1.163 82 A CA 1.409 53.526 52.037 0.133 0.000 0.646 82 A CB -0.807 18.255 19.000 0.104 0.000 0.806 82 A HN 0.360 nan 8.150 nan 0.000 0.448 83 V N 0.780 120.795 119.914 0.169 0.000 2.233 83 V HA -0.268 3.413 4.120 -0.732 0.000 0.252 83 V C 0.037 176.205 176.094 0.124 0.000 1.063 83 V CA 2.876 65.266 62.300 0.150 0.000 1.032 83 V CB -1.740 30.197 31.823 0.190 0.000 0.645 83 V HN 0.412 nan 8.190 nan 0.000 0.446 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.836 179.161 177.300 0.042 0.000 1.150 84 P CA 1.105 64.254 63.100 0.083 0.000 0.837 84 P CB -0.066 31.675 31.700 0.069 0.000 0.786 85 L N -0.597 120.653 121.223 0.045 0.000 2.056 85 L HA -0.098 3.803 4.340 -0.732 0.000 0.207 85 L C 2.158 179.046 176.870 0.030 0.000 1.078 85 L CA 1.775 56.630 54.840 0.025 0.000 0.749 85 L CB -1.165 40.916 42.059 0.035 0.000 0.901 85 L HN -0.198 nan 8.230 nan 0.000 0.433 86 V N -0.189 119.752 119.914 0.046 0.000 2.407 86 V HA -0.257 3.424 4.120 -0.732 0.000 0.248 86 V C 2.616 178.732 176.094 0.036 0.000 1.055 86 V CA 1.679 64.005 62.300 0.044 0.000 1.049 86 V CB -0.667 31.187 31.823 0.052 0.000 0.662 86 V HN 0.546 nan 8.190 nan 0.000 0.455 87 E N 1.257 121.479 120.200 0.037 0.000 2.085 87 E HA -0.162 3.749 4.350 -0.732 0.000 0.194 87 E C 2.192 178.795 176.600 0.004 0.000 0.994 87 E CA 1.861 58.276 56.400 0.026 0.000 0.801 87 E CB -0.850 28.870 29.700 0.033 0.000 0.743 87 E HN 0.465 nan 8.360 nan 0.000 0.453 88 G N 0.564 109.361 108.800 -0.005 0.000 2.402 88 G HA2 -0.207 3.314 3.960 -0.732 0.000 0.216 88 G HA3 -0.207 3.314 3.960 -0.732 0.000 0.216 88 G C 1.649 176.519 174.900 -0.051 0.000 1.162 88 G CA 0.876 45.958 45.100 -0.031 0.000 0.777 88 G HN 0.306 nan 8.290 nan 0.000 0.539 89 L N -0.047 121.164 121.223 -0.021 0.000 2.017 89 L HA -0.038 3.862 4.340 -0.732 0.000 0.208 89 L C 2.935 179.814 176.870 0.014 0.000 1.073 89 L CA 0.661 55.498 54.840 -0.005 0.000 0.745 89 L CB -0.436 41.665 42.059 0.069 0.000 0.894 89 L HN 0.189 nan 8.230 nan 0.000 0.432 90 L N -0.454 120.790 121.223 0.035 0.000 2.079 90 L HA -0.221 3.680 4.340 -0.732 0.000 0.210 90 L C 2.675 179.541 176.870 -0.006 0.000 1.081 90 L CA 1.057 55.925 54.840 0.046 0.000 0.752 90 L CB -0.567 41.513 42.059 0.035 0.000 0.896 90 L HN 0.222 nan 8.230 nan 0.000 0.433 91 K N 0.146 120.519 120.400 -0.045 0.000 2.209 91 K HA -0.075 3.806 4.320 -0.732 0.000 0.204 91 K C 2.084 178.602 176.600 -0.137 0.000 1.048 91 K CA 1.346 57.592 56.287 -0.069 0.000 0.940 91 K CB -0.401 32.060 32.500 -0.065 0.000 0.729 91 K HN 0.312 nan 8.250 nan 0.000 0.451 92 A N 0.166 122.839 122.820 -0.245 0.000 1.930 92 A HA 0.035 3.916 4.320 -0.732 0.000 0.215 92 A C 0.749 177.954 177.584 -0.631 0.000 1.176 92 A CA 0.574 52.310 52.037 -0.503 0.000 0.632 92 A CB -0.134 18.405 19.000 -0.767 0.000 0.819 92 A HN 0.193 nan 8.150 nan 0.000 0.445 93 F N -0.556 119.352 119.950 -0.069 0.000 2.371 93 F HA 0.330 4.442 4.527 -0.692 0.000 0.343 93 F C -1.838 173.929 175.800 -0.055 0.000 1.150 93 F CA -1.954 56.001 58.000 -0.075 0.000 1.220 93 F CB 1.177 40.114 39.000 -0.104 0.000 1.475 93 F HN 0.076 nan 8.300 nan 0.000 0.521 94 P HA -0.222 nan 4.420 nan 0.000 0.217 94 P C 0.688 178.017 177.300 0.047 0.000 1.151 94 P CA 1.681 64.804 63.100 0.039 0.000 0.849 94 P CB 0.141 31.850 31.700 0.015 0.000 0.787 95 K N -1.215 119.220 120.400 0.060 0.000 2.446 95 K HA 0.341 4.222 4.320 -0.732 0.000 0.203 95 K C 0.447 177.059 176.600 0.019 0.000 1.027 95 K CA -0.391 55.915 56.287 0.032 0.000 1.166 95 K CB 0.268 32.781 32.500 0.022 0.000 0.869 95 K HN 0.073 nan 8.250 nan 0.000 0.504 96 A N 1.576 124.420 122.820 0.040 0.000 2.354 96 A HA 0.324 4.204 4.320 -0.732 0.000 0.269 96 A C -0.082 177.498 177.584 -0.007 0.000 1.109 96 A CA -0.451 51.584 52.037 -0.003 0.000 0.800 96 A CB 0.425 19.435 19.000 0.016 0.000 1.045 96 A HN 0.255 nan 8.150 nan 0.000 0.489 97 R N 0.339 120.821 120.500 -0.029 0.000 2.543 97 R HA 0.489 4.390 4.340 -0.732 0.000 0.268 97 R C -0.183 176.105 176.300 -0.019 0.000 1.067 97 R CA -0.373 55.715 56.100 -0.020 0.000 1.142 97 R CB 0.864 31.148 30.300 -0.028 0.000 1.110 97 R HN 0.857 nan 8.270 nan 0.000 0.549 98 Q N 0.295 120.090 119.800 -0.008 0.000 2.331 98 Q HA 0.518 4.419 4.340 -0.732 0.000 0.272 98 Q C -1.410 174.588 176.000 -0.003 0.000 1.062 98 Q CA -0.709 55.092 55.803 -0.003 0.000 0.806 98 Q CB 2.352 31.098 28.738 0.013 0.000 1.312 98 Q HN 0.797 nan 8.270 nan 0.000 0.431 99 G N 0.790 109.583 108.800 -0.012 0.000 2.630 99 G HA2 0.687 4.208 3.960 -0.732 0.000 0.296 99 G HA3 0.687 4.208 3.960 -0.732 0.000 0.296 99 G C -1.213 173.679 174.900 -0.014 0.000 1.285 99 G CA -0.371 44.716 45.100 -0.022 0.000 0.958 99 G HN 0.832 nan 8.290 nan 0.000 0.479 100 V N -1.534 118.366 119.914 -0.024 0.000 2.709 100 V HA 0.790 4.471 4.120 -0.732 0.000 0.308 100 V C -0.852 175.187 176.094 -0.092 0.000 1.062 100 V CA -0.994 61.303 62.300 -0.005 0.000 0.901 100 V CB 1.587 33.478 31.823 0.113 0.000 1.003 100 V HN 0.655 nan 8.190 nan 0.000 0.425 101 I N 4.998 125.504 120.570 -0.106 0.000 2.595 101 I HA 0.455 4.186 4.170 -0.732 0.000 0.275 101 I C 0.946 176.909 176.117 -0.256 0.000 1.092 101 I CA -0.459 60.724 61.300 -0.195 0.000 1.145 101 I CB 1.496 39.395 38.000 -0.168 0.000 1.276 101 I HN 0.911 nan 8.210 nan 0.000 0.497 102 G N 4.844 113.415 108.800 -0.382 0.000 2.367 102 G HA2 0.481 4.002 3.960 -0.732 0.000 0.282 102 G HA3 0.481 4.002 3.960 -0.732 0.000 0.282 102 G C -0.016 174.152 174.900 -1.219 0.000 1.140 102 G CA -0.030 44.563 45.100 -0.845 0.000 1.088 102 G HN 0.653 nan 8.290 nan 0.000 0.431 103 A N 2.545 125.024 122.820 -0.568 0.000 2.365 103 A HA 0.865 4.745 4.320 -0.732 0.000 0.318 103 A C -0.075 177.507 177.584 -0.004 0.000 1.091 103 A CA -0.624 51.234 52.037 -0.298 0.000 0.763 103 A CB 1.849 20.750 19.000 -0.165 0.000 1.248 103 A HN 0.683 nan 8.150 nan 0.000 0.442 104 S N 0.952 116.735 115.700 0.138 0.000 2.736 104 S HA 0.453 4.484 4.470 -0.732 0.000 0.285 104 S C -0.154 174.546 174.600 0.166 0.000 1.163 104 S CA -0.770 57.556 58.200 0.212 0.000 1.025 104 S CB 1.249 64.649 63.200 0.333 0.000 1.030 104 S HN 0.940 nan 8.310 nan 0.000 0.486 105 R N 1.004 121.573 120.500 0.116 0.000 2.679 105 R HA 0.553 4.453 4.340 -0.732 0.000 0.269 105 R C -0.773 175.587 176.300 0.099 0.000 1.076 105 R CA -0.590 55.568 56.100 0.096 0.000 1.160 105 R CB 0.162 30.499 30.300 0.061 0.000 1.054 105 R HN 0.286 nan 8.270 nan 0.000 0.507 106 V N 2.733 122.700 119.914 0.089 0.000 2.408 106 V HA 0.080 3.760 4.120 -0.732 0.000 0.267 106 V C 0.131 176.268 176.094 0.072 0.000 1.047 106 V CA -0.482 61.866 62.300 0.081 0.000 0.937 106 V CB 0.913 32.777 31.823 0.069 0.000 0.999 106 V HN 0.719 nan 8.190 nan 0.000 0.472 107 E N 4.263 124.512 120.200 0.081 0.000 2.351 107 E HA 0.299 4.209 4.350 -0.732 0.000 0.266 107 E C -0.218 176.433 176.600 0.085 0.000 1.031 107 E CA 0.160 56.619 56.400 0.098 0.000 0.911 107 E CB 1.412 31.189 29.700 0.129 0.000 0.986 107 E HN 0.639 nan 8.360 nan 0.000 0.446 108 V N -0.034 119.931 119.914 0.085 0.000 3.049 108 V HA 0.451 4.132 4.120 -0.732 0.000 0.309 108 V C -0.457 175.678 176.094 0.069 0.000 1.148 108 V CA -1.158 61.181 62.300 0.065 0.000 0.990 108 V CB 2.619 34.471 31.823 0.048 0.000 1.039 108 V HN 0.382 nan 8.190 nan 0.000 0.430 109 D N 2.221 122.651 120.400 0.050 0.000 2.427 109 D HA 0.596 4.797 4.640 -0.732 0.000 0.226 109 D C 0.228 176.545 176.300 0.028 0.000 1.076 109 D CA 0.378 54.404 54.000 0.042 0.000 0.849 109 D CB 1.468 42.285 40.800 0.028 0.000 1.052 109 D HN 1.069 nan 8.370 nan 0.000 0.515 110 G N 2.551 111.368 108.800 0.027 0.000 2.521 110 G HA2 0.198 3.719 3.960 -0.732 0.000 0.323 110 G HA3 0.198 3.719 3.960 -0.732 0.000 0.323 110 G C 0.895 175.800 174.900 0.009 0.000 1.211 110 G CA -0.418 44.691 45.100 0.016 0.000 0.979 110 G HN 0.383 nan 8.290 nan 0.000 0.490 111 K N -0.360 120.042 120.400 0.004 0.000 2.025 111 K HA -0.000 3.881 4.320 -0.732 0.000 0.207 111 K C 0.725 177.322 176.600 -0.004 0.000 1.049 111 K CA 1.151 57.438 56.287 -0.000 0.000 0.933 111 K CB 0.027 32.526 32.500 -0.002 0.000 0.714 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N -0.094 120.100 120.200 -0.009 0.000 2.446 112 E HA 0.218 4.129 4.350 -0.732 0.000 0.251 112 E C -0.795 175.790 176.600 -0.025 0.000 1.087 112 E CA -0.773 55.616 56.400 -0.019 0.000 0.937 112 E CB 1.091 30.775 29.700 -0.026 0.000 1.254 112 E HN -0.245 nan 8.360 nan 0.000 0.479 113 V N 2.542 122.429 119.914 -0.044 0.000 2.479 113 V HA 0.145 3.826 4.120 -0.732 0.000 0.281 113 V C -2.059 173.978 176.094 -0.095 0.000 1.031 113 V CA -1.315 60.947 62.300 -0.062 0.000 1.038 113 V CB -0.042 31.729 31.823 -0.087 0.000 0.981 113 V HN 0.523 nan 8.190 nan 0.000 0.478 114 P HA 0.186 nan 4.420 nan 0.000 0.268 114 P C 0.247 177.449 177.300 -0.164 0.000 1.208 114 P CA -0.080 62.977 63.100 -0.072 0.000 0.777 114 P CB 0.722 32.410 31.700 -0.020 0.000 0.875 115 K N 0.664 121.000 120.400 -0.106 0.000 2.425 115 K HA 0.117 3.998 4.320 -0.732 0.000 0.201 115 K C -0.040 176.651 176.600 0.152 0.000 1.128 115 K CA 0.228 56.449 56.287 -0.110 0.000 1.000 115 K CB 0.531 33.004 32.500 -0.044 0.000 0.961 115 K HN 0.636 nan 8.250 nan 0.000 0.555 116 D N -0.332 120.122 120.400 0.089 0.000 2.706 116 D HA 0.146 4.347 4.640 -0.732 0.000 0.225 116 D C -0.795 175.544 176.300 0.066 0.000 1.241 116 D CA -0.532 53.531 54.000 0.105 0.000 0.784 116 D CB 1.311 42.169 40.800 0.097 0.000 1.521 116 D HN -0.275 nan 8.370 nan 0.000 0.461 117 M N 0.674 120.314 119.600 0.066 0.000 2.761 117 M HA 0.379 4.420 4.480 -0.732 0.000 0.305 117 M C -0.714 175.623 176.300 0.062 0.000 1.235 117 M CA -0.539 54.794 55.300 0.055 0.000 0.850 117 M CB 1.491 34.120 32.600 0.048 0.000 1.744 117 M HN 0.368 nan 8.290 nan 0.000 0.480 118 D N 1.307 121.745 120.400 0.063 0.000 2.233 118 D HA 0.534 4.735 4.640 -0.732 0.000 0.240 118 D C -1.239 175.118 176.300 0.096 0.000 1.074 118 D CA -0.098 53.946 54.000 0.073 0.000 0.838 118 D CB 1.531 42.368 40.800 0.062 0.000 1.124 118 D HN 0.185 nan 8.370 nan 0.000 0.475 119 V N 4.128 124.107 119.914 0.109 0.000 2.581 119 V HA 0.364 4.045 4.120 -0.732 0.000 0.303 119 V C -0.669 175.545 176.094 0.200 0.000 1.041 119 V CA -0.806 61.571 62.300 0.129 0.000 0.907 119 V CB 1.646 33.519 31.823 0.082 0.000 0.994 119 V HN 0.426 nan 8.190 nan 0.000 0.442 120 Y N 4.355 124.688 120.300 0.056 0.000 2.499 120 Y HA 0.645 4.756 4.550 -0.731 0.000 0.347 120 Y C -0.672 175.244 175.900 0.026 0.000 0.987 120 Y CA -1.621 56.511 58.100 0.053 0.000 1.044 120 Y CB 1.770 40.280 38.460 0.083 0.000 1.245 120 Y HN 0.440 nan 8.280 nan 0.000 0.461 121 I N 7.561 127.634 120.570 -0.828 0.000 2.297 121 I HA 0.071 3.802 4.170 -0.732 0.000 0.291 121 I C -0.008 175.518 176.117 -0.984 0.000 1.033 121 I CA -0.369 60.476 61.300 -0.759 0.000 1.253 121 I CB -0.065 37.636 38.000 -0.498 0.000 1.396 121 I HN 0.840 nan 8.210 nan 0.000 0.476 122 Y N 5.699 125.750 120.300 -0.414 0.000 2.448 122 Y HA 0.193 4.303 4.550 -0.733 0.000 0.289 122 Y C 0.119 176.027 175.900 0.013 0.000 1.114 122 Y CA -0.321 57.676 58.100 -0.173 0.000 1.235 122 Y CB -0.321 38.155 38.460 0.027 0.000 1.045 122 Y HN 0.411 nan 8.280 nan 0.000 0.554 123 Y N 1.440 121.622 120.300 -0.198 0.000 2.441 123 Y HA 0.549 4.659 4.550 -0.733 0.000 0.334 123 Y C -1.407 174.395 175.900 -0.163 0.000 1.061 123 Y CA -2.375 55.689 58.100 -0.059 0.000 1.032 123 Y CB 1.631 40.161 38.460 0.117 0.000 1.266 123 Y HN -0.015 nan 8.280 nan 0.000 0.441 124 K N 5.179 125.114 120.400 -0.774 0.000 2.507 124 K HA 0.591 4.472 4.320 -0.732 0.000 0.251 124 K C -2.019 174.151 176.600 -0.717 0.000 0.943 124 K CA -0.857 55.062 56.287 -0.614 0.000 0.794 124 K CB 1.350 33.644 32.500 -0.343 0.000 1.188 124 K HN 0.538 nan 8.250 nan 0.000 0.428 125 K N 5.916 125.996 120.400 -0.534 0.000 2.729 125 K HA 0.318 4.199 4.320 -0.732 0.000 0.269 125 K C -1.460 175.042 176.600 -0.163 0.000 1.065 125 K CA -0.480 55.610 56.287 -0.328 0.000 1.000 125 K CB 0.403 32.730 32.500 -0.289 0.000 1.283 125 K HN 0.654 nan 8.250 nan 0.000 0.491 126 I N 0.581 121.077 120.570 -0.123 0.000 2.785 126 I HA 0.787 4.518 4.170 -0.732 0.000 0.302 126 I C -2.130 173.954 176.117 -0.056 0.000 1.069 126 I CA -2.368 58.884 61.300 -0.080 0.000 1.045 126 I CB 1.643 39.593 38.000 -0.084 0.000 1.236 126 I HN 0.351 nan 8.210 nan 0.000 0.429 127 P HA 0.142 nan 4.420 nan 0.000 0.302 127 P C -1.061 176.218 177.300 -0.036 0.000 1.301 127 P CA -0.322 62.758 63.100 -0.033 0.000 0.745 127 P CB 0.322 32.005 31.700 -0.029 0.000 1.331 128 D N 0.684 121.066 120.400 -0.031 0.000 2.352 128 D HA 0.132 4.333 4.640 -0.732 0.000 0.245 128 D C -0.423 175.858 176.300 -0.032 0.000 1.224 128 D CA -0.079 53.904 54.000 -0.030 0.000 0.879 128 D CB 0.001 40.786 40.800 -0.024 0.000 1.057 128 D HN 0.175 nan 8.370 nan 0.000 0.491 129 I N 4.987 125.537 120.570 -0.034 0.000 2.294 129 I HA 0.122 3.853 4.170 -0.732 0.000 0.295 129 I C 0.832 176.931 176.117 -0.030 0.000 1.098 129 I CA -0.427 60.852 61.300 -0.034 0.000 1.277 129 I CB 0.356 38.335 38.000 -0.035 0.000 1.434 129 I HN 0.038 nan 8.210 nan 0.000 0.498 130 R N 5.510 125.992 120.500 -0.030 0.000 2.345 130 R HA 0.319 4.220 4.340 -0.732 0.000 0.331 130 R C 0.487 176.771 176.300 -0.026 0.000 1.067 130 R CA -0.365 55.719 56.100 -0.027 0.000 0.962 130 R CB 0.309 30.593 30.300 -0.027 0.000 0.987 130 R HN 0.706 nan 8.270 nan 0.000 0.451 131 A N 3.139 125.944 122.820 -0.025 0.000 2.586 131 A HA -0.050 3.831 4.320 -0.732 0.000 0.231 131 A C 0.686 178.255 177.584 -0.026 0.000 1.055 131 A CA 0.360 52.381 52.037 -0.027 0.000 0.756 131 A CB 0.027 19.011 19.000 -0.027 0.000 0.988 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.421 119.962 120.400 -0.028 0.000 3.495 132 K HA -0.234 3.647 4.320 -0.732 0.000 0.315 132 K C 0.713 177.300 176.600 -0.021 0.000 1.301 132 K CA 1.375 57.647 56.287 -0.025 0.000 0.985 132 K CB -1.639 30.845 32.500 -0.026 0.000 1.244 132 K HN 0.486 nan 8.250 nan 0.000 0.433 133 V N -0.146 119.754 119.914 -0.023 0.000 3.090 133 V HA 0.040 3.721 4.120 -0.732 0.000 0.237 133 V C 0.550 176.625 176.094 -0.031 0.000 1.209 133 V CA 0.441 62.726 62.300 -0.025 0.000 1.209 133 V CB 0.356 32.164 31.823 -0.025 0.000 0.971 133 V HN 0.153 nan 8.190 nan 0.000 0.477 134 D N 1.990 122.370 120.400 -0.034 0.000 2.304 134 D HA 0.215 4.416 4.640 -0.732 0.000 0.250 134 D C -0.390 175.886 176.300 -0.041 0.000 1.107 134 D CA 0.078 54.050 54.000 -0.048 0.000 0.885 134 D CB 0.603 41.373 40.800 -0.049 0.000 1.192 134 D HN 0.219 nan 8.370 nan 0.000 0.436 135 N N 1.514 120.170 118.700 -0.073 0.000 2.462 135 N HA 0.152 4.453 4.740 -0.732 0.000 0.242 135 N C -0.578 174.881 175.510 -0.085 0.000 1.010 135 N CA -0.294 52.723 53.050 -0.055 0.000 0.939 135 N CB 1.641 40.048 38.487 -0.134 0.000 1.127 135 N HN 0.101 nan 8.380 nan 0.000 0.509 136 V N 3.973 123.882 119.914 -0.009 0.000 2.465 136 V HA 0.387 4.067 4.120 -0.732 0.000 0.279 136 V C 0.586 176.683 176.094 0.005 0.000 1.045 136 V CA -0.438 61.846 62.300 -0.026 0.000 0.938 136 V CB 1.048 32.866 31.823 -0.008 0.000 0.986 136 V HN 0.439 nan 8.190 nan 0.000 0.467 137 I N 6.074 126.609 120.570 -0.059 0.000 2.382 137 I HA 0.468 4.199 4.170 -0.732 0.000 0.286 137 I C -0.501 175.609 176.117 -0.012 0.000 1.002 137 I CA -0.266 61.012 61.300 -0.037 0.000 1.135 137 I CB 1.516 39.431 38.000 -0.142 0.000 1.288 137 I HN 0.417 nan 8.210 nan 0.000 0.448 138 I N 5.691 126.273 120.570 0.019 0.000 2.336 138 I HA 0.592 4.323 4.170 -0.732 0.000 0.292 138 I C 0.299 176.435 176.117 0.031 0.000 0.991 138 I CA -0.405 60.901 61.300 0.011 0.000 1.227 138 I CB 1.640 39.639 38.000 -0.002 0.000 1.366 138 I HN 0.583 nan 8.210 nan 0.000 0.466 139 A N 4.624 127.462 122.820 0.030 0.000 2.337 139 A HA 0.737 4.618 4.320 -0.732 0.000 0.329 139 A C -1.100 176.514 177.584 0.049 0.000 1.146 139 A CA -0.338 51.726 52.037 0.045 0.000 0.800 139 A CB 1.292 20.318 19.000 0.043 0.000 1.220 139 A HN 0.687 nan 8.150 nan 0.000 0.472 140 D N 2.051 122.486 120.400 0.058 0.000 2.688 140 D HA 0.388 4.589 4.640 -0.732 0.000 0.210 140 D C -2.375 173.966 176.300 0.068 0.000 1.333 140 D CA -0.966 53.072 54.000 0.062 0.000 0.920 140 D CB 1.981 42.812 40.800 0.051 0.000 1.554 140 D HN 0.079 nan 8.370 nan 0.000 0.579 141 P HA -0.088 nan 4.420 nan 0.000 0.216 141 P C 0.126 177.471 177.300 0.075 0.000 1.154 141 P CA 1.312 64.458 63.100 0.076 0.000 0.865 141 P CB 0.194 31.956 31.700 0.103 0.000 0.789 142 M N -0.924 118.718 119.600 0.070 0.000 2.393 142 M HA 0.360 4.401 4.480 -0.732 0.000 0.316 142 M C -0.502 175.821 176.300 0.038 0.000 1.087 142 M CA -0.640 54.692 55.300 0.053 0.000 0.937 142 M CB 2.199 34.823 32.600 0.040 0.000 1.668 142 M HN -0.222 nan 8.290 nan 0.000 0.438 143 I N 1.733 122.327 120.570 0.039 0.000 2.466 143 I HA 0.439 4.170 4.170 -0.732 0.000 0.279 143 I C 0.580 176.721 176.117 0.040 0.000 1.033 143 I CA -0.247 61.074 61.300 0.035 0.000 1.123 143 I CB 1.692 39.715 38.000 0.039 0.000 1.237 143 I HN 0.880 nan 8.210 nan 0.000 0.460 144 A N 4.002 126.841 122.820 0.032 0.000 2.054 144 A HA 0.038 3.919 4.320 -0.732 0.000 0.221 144 A C 1.840 179.512 177.584 0.146 0.000 1.587 144 A CA 1.194 53.262 52.037 0.053 0.000 0.664 144 A CB -0.501 18.484 19.000 -0.025 0.000 1.248 144 A HN 0.601 nan 8.150 nan 0.000 0.527 145 T N -3.675 110.963 114.554 0.140 0.000 3.107 145 T HA 0.454 4.364 4.350 -0.732 0.000 0.249 145 T C 1.033 175.829 174.700 0.161 0.000 1.096 145 T CA 1.158 63.421 62.100 0.271 0.000 1.012 145 T CB 0.358 69.341 68.868 0.192 0.000 0.977 145 T HN 1.889 nan 8.240 nan 0.000 0.527 146 A N 0.641 123.506 122.820 0.075 0.000 3.420 146 A HA -0.267 3.613 4.320 -0.732 0.000 0.269 146 A C 1.920 179.528 177.584 0.040 0.000 1.122 146 A CA 1.414 53.467 52.037 0.027 0.000 1.023 146 A CB -2.640 16.338 19.000 -0.037 0.000 1.099 146 A HN 0.602 nan 8.150 nan 0.000 0.860 147 S N -0.908 114.829 115.700 0.062 0.000 2.383 147 S HA -0.154 3.877 4.470 -0.732 0.000 0.229 147 S C 1.912 176.542 174.600 0.050 0.000 1.030 147 S CA 2.102 60.339 58.200 0.062 0.000 1.002 147 S CB -0.423 62.820 63.200 0.071 0.000 0.829 147 S HN 0.859 nan 8.310 nan 0.000 0.467 148 T N 2.478 117.057 114.554 0.041 0.000 2.701 148 T HA 0.001 3.912 4.350 -0.732 0.000 0.263 148 T C 1.907 176.618 174.700 0.018 0.000 1.040 148 T CA 1.054 63.172 62.100 0.030 0.000 1.147 148 T CB -0.268 68.618 68.868 0.029 0.000 0.865 148 T HN 0.185 nan 8.240 nan 0.000 0.426 149 M N 0.969 120.580 119.600 0.019 0.000 2.108 149 M HA 0.002 4.043 4.480 -0.732 0.000 0.261 149 M C 2.312 178.616 176.300 0.007 0.000 1.066 149 M CA 1.399 56.703 55.300 0.007 0.000 1.107 149 M CB -1.435 31.171 32.600 0.011 0.000 1.356 149 M HN 0.253 nan 8.290 nan 0.000 0.406 150 L N -0.725 120.521 121.223 0.039 0.000 2.042 150 L HA -0.245 3.656 4.340 -0.732 0.000 0.210 150 L C 2.496 179.400 176.870 0.058 0.000 1.076 150 L CA 1.147 56.036 54.840 0.081 0.000 0.749 150 L CB -0.788 41.332 42.059 0.101 0.000 0.893 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 K N 0.176 120.598 120.400 0.037 0.000 2.057 151 K HA -0.122 3.759 4.320 -0.732 0.000 0.207 151 K C 1.829 178.422 176.600 -0.012 0.000 1.049 151 K CA 1.337 57.637 56.287 0.023 0.000 0.931 151 K CB -0.399 32.112 32.500 0.019 0.000 0.714 151 K HN 0.056 nan 8.250 nan 0.000 0.440 152 V N 0.855 120.750 119.914 -0.032 0.000 2.270 152 V HA -0.214 3.467 4.120 -0.732 0.000 0.245 152 V C 2.300 178.354 176.094 -0.067 0.000 1.043 152 V CA 1.738 64.003 62.300 -0.059 0.000 1.014 152 V CB -0.451 31.336 31.823 -0.059 0.000 0.645 152 V HN 0.256 nan 8.190 nan 0.000 0.447 153 L N 0.014 121.185 121.223 -0.086 0.000 2.127 153 L HA -0.251 3.650 4.340 -0.732 0.000 0.211 153 L C 2.575 179.377 176.870 -0.113 0.000 1.089 153 L CA 1.890 56.625 54.840 -0.176 0.000 0.757 153 L CB -0.643 41.207 42.059 -0.348 0.000 0.899 153 L HN 0.460 nan 8.230 nan 0.000 0.434 154 E N 0.703 120.899 120.200 -0.008 0.000 2.284 154 E HA -0.276 3.635 4.350 -0.732 0.000 0.200 154 E C 1.410 178.027 176.600 0.028 0.000 1.008 154 E CA 1.719 58.156 56.400 0.062 0.000 0.829 154 E CB 0.193 29.932 29.700 0.065 0.000 0.744 154 E HN 0.743 nan 8.360 nan 0.000 0.491 155 E N -2.047 118.143 120.200 -0.015 0.000 2.676 155 E HA 0.055 3.966 4.350 -0.732 0.000 0.225 155 E C 1.331 177.909 176.600 -0.036 0.000 0.944 155 E CA 0.021 56.409 56.400 -0.020 0.000 1.156 155 E CB 0.500 30.181 29.700 -0.030 0.000 1.117 155 E HN 0.030 nan 8.360 nan 0.000 0.523 156 V N 0.896 120.778 119.914 -0.053 0.000 2.535 156 V HA -0.130 3.550 4.120 -0.732 0.000 0.246 156 V C 2.237 178.311 176.094 -0.032 0.000 1.045 156 V CA 1.164 63.433 62.300 -0.052 0.000 1.058 156 V CB 0.289 32.072 31.823 -0.067 0.000 0.689 156 V HN 0.202 nan 8.190 nan 0.000 0.461 157 V N 0.146 120.040 119.914 -0.034 0.000 2.407 157 V HA -0.292 3.389 4.120 -0.732 0.000 0.248 157 V C 2.432 178.536 176.094 0.016 0.000 1.055 157 V CA 1.903 64.213 62.300 0.015 0.000 1.049 157 V CB -0.814 31.045 31.823 0.059 0.000 0.662 157 V HN 0.558 nan 8.190 nan 0.000 0.455 158 K N 0.752 121.159 120.400 0.010 0.000 2.059 158 K HA -0.230 3.650 4.320 -0.732 0.000 0.212 158 K C 2.164 178.758 176.600 -0.009 0.000 1.050 158 K CA 1.778 58.068 56.287 0.004 0.000 0.927 158 K CB -0.511 31.988 32.500 -0.001 0.000 0.714 158 K HN 0.496 nan 8.250 nan 0.000 0.447 159 A N 1.449 124.260 122.820 -0.016 0.000 2.216 159 A HA -0.153 3.728 4.320 -0.732 0.000 0.214 159 A C 0.526 178.096 177.584 -0.023 0.000 1.160 159 A CA 0.874 52.898 52.037 -0.021 0.000 0.725 159 A CB -0.739 18.246 19.000 -0.025 0.000 0.784 159 A HN 0.614 nan 8.150 nan 0.000 0.472 160 N N -1.212 117.474 118.700 -0.023 0.000 2.642 160 N HA -0.112 4.189 4.740 -0.732 0.000 0.269 160 N C -2.762 172.728 175.510 -0.033 0.000 1.073 160 N CA 0.505 53.531 53.050 -0.040 0.000 0.748 160 N CB -0.789 37.669 38.487 -0.049 0.000 0.894 160 N HN 0.266 nan 8.380 nan 0.000 0.548 161 P HA 0.062 nan 4.420 nan 0.000 0.275 161 P C 0.646 177.944 177.300 -0.003 0.000 1.266 161 P CA -0.495 62.602 63.100 -0.005 0.000 0.793 161 P CB 0.652 32.360 31.700 0.013 0.000 1.074 162 K N 0.365 120.765 120.400 0.000 0.000 2.026 162 K HA -0.081 3.799 4.320 -0.732 0.000 0.208 162 K C 0.309 176.935 176.600 0.043 0.000 1.048 162 K CA 1.428 57.719 56.287 0.007 0.000 0.929 162 K CB 0.149 32.649 32.500 -0.000 0.000 0.713 162 K HN 0.319 nan 8.250 nan 0.000 0.439 163 R N -0.624 119.913 120.500 0.063 0.000 2.764 163 R HA 0.487 4.387 4.340 -0.732 0.000 0.270 163 R C -1.152 175.223 176.300 0.125 0.000 1.014 163 R CA -0.784 55.376 56.100 0.100 0.000 0.904 163 R CB 1.845 32.143 30.300 -0.003 0.000 1.236 163 R HN 0.012 nan 8.270 nan 0.000 0.466 164 I N 2.122 122.774 120.570 0.136 0.000 2.497 164 I HA 0.309 4.040 4.170 -0.732 0.000 0.284 164 I C -1.350 174.810 176.117 0.072 0.000 1.060 164 I CA -0.640 60.731 61.300 0.119 0.000 1.071 164 I CB 1.370 39.431 38.000 0.102 0.000 1.216 164 I HN 0.414 nan 8.210 nan 0.000 0.442 165 Y N 6.161 126.467 120.300 0.010 0.000 2.361 165 Y HA 0.590 4.704 4.550 -0.726 0.000 0.332 165 Y C 0.156 176.080 175.900 0.040 0.000 1.101 165 Y CA -0.568 57.563 58.100 0.052 0.000 1.137 165 Y CB 1.678 40.075 38.460 -0.104 0.000 1.207 165 Y HN 0.321 nan 8.280 nan 0.000 0.463 166 I N 3.239 123.966 120.570 0.262 0.000 2.474 166 I HA 0.505 4.236 4.170 -0.732 0.000 0.294 166 I C -1.182 175.068 176.117 0.222 0.000 1.005 166 I CA -1.006 60.395 61.300 0.169 0.000 1.113 166 I CB 1.750 39.815 38.000 0.108 0.000 1.289 166 I HN 0.211 nan 8.210 nan 0.000 0.436 167 V N 4.814 124.817 119.914 0.149 0.000 2.531 167 V HA 0.623 4.304 4.120 -0.732 0.000 0.301 167 V C -0.311 175.853 176.094 0.117 0.000 1.034 167 V CA -0.389 62.003 62.300 0.154 0.000 0.865 167 V CB 1.766 33.641 31.823 0.087 0.000 0.995 167 V HN 0.897 nan 8.190 nan 0.000 0.424 168 S N 4.297 120.074 115.700 0.129 0.000 2.638 168 S HA 0.658 4.689 4.470 -0.732 0.000 0.274 168 S C 0.157 174.812 174.600 0.091 0.000 1.157 168 S CA -0.830 57.428 58.200 0.095 0.000 0.826 168 S CB 1.906 65.158 63.200 0.087 0.000 1.139 168 S HN 0.260 nan 8.310 nan 0.000 0.474 169 I N 0.327 120.938 120.570 0.068 0.000 2.429 169 I HA 0.362 4.093 4.170 -0.732 0.000 0.247 169 I C 0.534 176.688 176.117 0.062 0.000 1.099 169 I CA 0.955 62.288 61.300 0.055 0.000 1.422 169 I CB -0.858 37.158 38.000 0.027 0.000 1.112 169 I HN 0.582 nan 8.210 nan 0.000 0.430 170 I N -0.049 120.560 120.570 0.065 0.000 2.619 170 I HA 0.289 4.020 4.170 -0.732 0.000 0.292 170 I C -0.717 175.437 176.117 0.061 0.000 1.100 170 I CA -0.205 61.133 61.300 0.063 0.000 1.043 170 I CB 2.272 40.310 38.000 0.064 0.000 1.239 170 I HN -0.142 nan 8.210 nan 0.000 0.420 171 S N 2.602 118.337 115.700 0.057 0.000 2.536 171 S HA 0.490 4.521 4.470 -0.732 0.000 0.287 171 S C -0.359 174.273 174.600 0.053 0.000 1.101 171 S CA -0.779 57.453 58.200 0.052 0.000 0.950 171 S CB 2.016 65.245 63.200 0.048 0.000 1.056 171 S HN 0.734 nan 8.310 nan 0.000 0.481 172 S N 0.747 116.485 115.700 0.063 0.000 2.592 172 S HA 0.253 4.283 4.470 -0.732 0.000 0.271 172 S C 0.968 175.614 174.600 0.077 0.000 1.326 172 S CA -0.513 57.736 58.200 0.082 0.000 1.024 172 S CB 0.863 64.135 63.200 0.121 0.000 0.921 172 S HN 0.859 nan 8.310 nan 0.000 0.527 173 E N 0.926 121.173 120.200 0.079 0.000 2.130 173 E HA -0.260 3.651 4.350 -0.732 0.000 0.196 173 E C 1.477 178.125 176.600 0.081 0.000 0.998 173 E CA 1.506 57.943 56.400 0.063 0.000 0.806 173 E CB -0.279 29.458 29.700 0.062 0.000 0.738 173 E HN 0.891 nan 8.360 nan 0.000 0.459 174 Y N 0.430 120.733 120.300 0.005 0.000 2.114 174 Y HA -0.109 4.002 4.550 -0.732 0.000 0.284 174 Y C 2.135 178.037 175.900 0.004 0.000 1.143 174 Y CA 2.133 60.235 58.100 0.003 0.000 1.135 174 Y CB -0.865 37.598 38.460 0.006 0.000 0.980 174 Y HN 0.068 nan 8.280 nan 0.000 0.499 175 G N -0.275 108.488 108.800 -0.062 0.000 2.459 175 G HA2 -0.253 3.268 3.960 -0.732 0.000 0.217 175 G HA3 -0.253 3.268 3.960 -0.732 0.000 0.217 175 G C 1.750 176.564 174.900 -0.143 0.000 1.183 175 G CA 1.657 46.671 45.100 -0.145 0.000 0.776 175 G HN 0.371 nan 8.290 nan 0.000 0.552 176 V N 1.492 121.364 119.914 -0.070 0.000 2.324 176 V HA -0.272 3.409 4.120 -0.732 0.000 0.250 176 V C 2.560 178.597 176.094 -0.095 0.000 1.060 176 V CA 2.306 64.571 62.300 -0.058 0.000 1.042 176 V CB -0.672 31.133 31.823 -0.029 0.000 0.650 176 V HN 0.520 nan 8.190 nan 0.000 0.450 177 N N 0.023 118.650 118.700 -0.122 0.000 2.188 177 N HA -0.177 4.124 4.740 -0.732 0.000 0.184 177 N C 1.844 177.244 175.510 -0.184 0.000 1.018 177 N CA 1.414 54.386 53.050 -0.131 0.000 0.858 177 N CB -0.210 38.215 38.487 -0.103 0.000 0.989 177 N HN 0.427 nan 8.380 nan 0.000 0.426 178 K N -0.096 120.122 120.400 -0.302 0.000 2.097 178 K HA -0.019 3.861 4.320 -0.732 0.000 0.205 178 K C 1.773 178.273 176.600 -0.167 0.000 1.050 178 K CA 0.958 57.062 56.287 -0.306 0.000 0.938 178 K CB -0.022 32.174 32.500 -0.507 0.000 0.718 178 K HN 0.238 nan 8.250 nan 0.000 0.442 179 I N 0.799 121.298 120.570 -0.118 0.000 2.162 179 I HA -0.259 3.472 4.170 -0.732 0.000 0.238 179 I C 2.039 178.136 176.117 -0.033 0.000 1.076 179 I CA 0.969 62.255 61.300 -0.023 0.000 1.353 179 I CB -0.175 37.820 38.000 -0.009 0.000 1.063 179 I HN 0.117 nan 8.210 nan 0.000 0.408 180 L N 0.702 121.882 121.223 -0.072 0.000 2.353 180 L HA -0.159 3.742 4.340 -0.732 0.000 0.220 180 L C 2.535 179.347 176.870 -0.097 0.000 1.133 180 L CA 1.264 56.049 54.840 -0.091 0.000 0.798 180 L CB -0.586 41.417 42.059 -0.093 0.000 0.922 180 L HN 0.396 nan 8.230 nan 0.000 0.445 181 S N -1.065 114.571 115.700 -0.107 0.000 2.478 181 S HA -0.081 3.949 4.470 -0.732 0.000 0.222 181 S C 1.853 176.366 174.600 -0.144 0.000 1.008 181 S CA 0.287 58.423 58.200 -0.106 0.000 0.928 181 S CB 0.158 63.298 63.200 -0.100 0.000 0.781 181 S HN 0.222 nan 8.310 nan 0.000 0.518 182 K N 0.955 121.226 120.400 -0.216 0.000 2.242 182 K HA 0.214 4.095 4.320 -0.732 0.000 0.200 182 K C -0.581 175.658 176.600 -0.602 0.000 1.050 182 K CA 0.511 56.536 56.287 -0.436 0.000 0.981 182 K CB -0.032 32.137 32.500 -0.551 0.000 0.795 182 K HN 0.529 nan 8.250 nan 0.000 0.477 183 Y N -0.183 120.038 120.300 -0.131 0.000 2.535 183 Y HA 0.323 4.434 4.550 -0.731 0.000 0.351 183 Y C -2.190 173.423 175.900 -0.479 0.000 1.050 183 Y CA -2.202 55.702 58.100 -0.327 0.000 1.168 183 Y CB 1.680 39.781 38.460 -0.599 0.000 1.116 183 Y HN 0.043 nan 8.280 nan 0.000 0.654 184 P HA -0.213 nan 4.420 nan 0.000 0.220 184 P C 1.161 178.425 177.300 -0.059 0.000 1.144 184 P CA 1.562 64.632 63.100 -0.049 0.000 0.800 184 P CB -0.148 31.572 31.700 0.032 0.000 0.772 185 F N -2.700 117.261 119.950 0.018 0.000 2.710 185 F HA 0.213 4.301 4.527 -0.732 0.000 0.298 185 F C 0.833 176.627 175.800 -0.010 0.000 1.137 185 F CA -0.541 57.453 58.000 -0.011 0.000 1.444 185 F CB -1.115 37.907 39.000 0.037 0.000 1.111 185 F HN -0.261 nan 8.300 nan 0.000 0.580 186 I N 1.163 121.400 120.570 -0.554 0.000 2.692 186 I HA -0.064 3.667 4.170 -0.732 0.000 0.284 186 I C -0.621 175.434 176.117 -0.103 0.000 1.159 186 I CA -0.159 60.962 61.300 -0.299 0.000 1.423 186 I CB 0.372 38.160 38.000 -0.353 0.000 1.380 186 I HN 0.022 nan 8.210 nan 0.000 0.580 187 Y N 6.351 126.551 120.300 -0.168 0.000 2.518 187 Y HA 0.254 4.364 4.550 -0.732 0.000 0.344 187 Y C -0.043 175.973 175.900 0.193 0.000 0.982 187 Y CA -0.804 57.280 58.100 -0.027 0.000 1.234 187 Y CB 0.908 39.121 38.460 -0.412 0.000 1.114 187 Y HN 0.340 nan 8.280 nan 0.000 0.515 188 L N 5.564 126.956 121.223 0.283 0.000 2.257 188 L HA 0.500 4.401 4.340 -0.732 0.000 0.290 188 L C -1.559 175.491 176.870 0.300 0.000 1.044 188 L CA -0.706 54.294 54.840 0.267 0.000 0.810 188 L CB -0.487 41.630 42.059 0.097 0.000 1.193 188 L HN 0.245 nan 8.230 nan 0.000 0.425 189 F N 3.569 123.643 119.950 0.207 0.000 2.443 189 F HA 0.729 4.813 4.527 -0.738 0.000 0.335 189 F C 0.702 176.584 175.800 0.136 0.000 1.104 189 F CA -0.291 57.830 58.000 0.203 0.000 1.013 189 F CB 2.044 41.146 39.000 0.170 0.000 1.136 189 F HN 0.516 nan 8.300 nan 0.000 0.470 190 T N 1.981 116.676 114.554 0.235 0.000 2.885 190 T HA 0.378 4.289 4.350 -0.732 0.000 0.322 190 T C 0.229 175.007 174.700 0.129 0.000 1.387 190 T CA -0.485 61.711 62.100 0.159 0.000 1.041 190 T CB 1.413 70.344 68.868 0.105 0.000 1.287 190 T HN 0.221 nan 8.240 nan 0.000 0.491 191 V N 1.753 121.731 119.914 0.106 0.000 2.649 191 V HA 0.512 4.193 4.120 -0.732 0.000 0.248 191 V C 1.031 177.164 176.094 0.065 0.000 1.054 191 V CA 1.352 63.704 62.300 0.087 0.000 1.073 191 V CB -0.257 31.608 31.823 0.071 0.000 0.699 191 V HN 0.985 nan 8.190 nan 0.000 0.463 192 A N -0.482 122.373 122.820 0.059 0.000 2.589 192 A HA 0.753 4.634 4.320 -0.732 0.000 0.296 192 A C -1.261 176.350 177.584 0.045 0.000 1.062 192 A CA -0.460 51.604 52.037 0.047 0.000 0.686 192 A CB 1.361 20.387 19.000 0.043 0.000 1.282 192 A HN 0.123 nan 8.150 nan 0.000 0.404 193 I N 2.324 122.915 120.570 0.036 0.000 2.382 193 I HA 0.273 4.004 4.170 -0.732 0.000 0.285 193 I C -0.982 175.156 176.117 0.036 0.000 1.007 193 I CA -0.616 60.705 61.300 0.034 0.000 1.142 193 I CB 1.523 39.537 38.000 0.023 0.000 1.289 193 I HN 0.513 nan 8.210 nan 0.000 0.453 194 D N 8.593 129.019 120.400 0.044 0.000 2.264 194 D HA 0.202 4.403 4.640 -0.732 0.000 0.249 194 D C -1.263 175.064 176.300 0.046 0.000 1.070 194 D CA -1.765 52.261 54.000 0.044 0.000 0.912 194 D CB 1.441 42.270 40.800 0.049 0.000 1.193 194 D HN 0.267 nan 8.370 nan 0.000 0.427 195 P HA -0.140 nan 4.420 nan 0.000 0.214 195 P C 0.072 177.399 177.300 0.045 0.000 1.162 195 P CA 1.444 64.567 63.100 0.039 0.000 0.879 195 P CB 0.522 32.240 31.700 0.030 0.000 0.786 196 E N -1.132 119.093 120.200 0.042 0.000 2.423 196 E HA 0.635 4.546 4.350 -0.732 0.000 0.269 196 E C -0.877 175.748 176.600 0.041 0.000 0.948 196 E CA -1.114 55.307 56.400 0.036 0.000 0.802 196 E CB 1.474 31.187 29.700 0.021 0.000 1.339 196 E HN -0.068 nan 8.360 nan 0.000 0.445 197 L N 1.272 122.510 121.223 0.025 0.000 2.333 197 L HA 0.458 4.358 4.340 -0.732 0.000 0.269 197 L C -0.201 176.687 176.870 0.031 0.000 1.010 197 L CA -1.162 53.699 54.840 0.034 0.000 0.818 197 L CB 1.595 43.657 42.059 0.005 0.000 1.306 197 L HN 0.696 nan 8.230 nan 0.000 0.430 198 N N -0.599 118.142 118.700 0.068 0.000 2.566 198 N HA 0.199 4.500 4.740 -0.732 0.000 0.299 198 N C 0.237 175.777 175.510 0.050 0.000 1.277 198 N CA -0.756 52.327 53.050 0.055 0.000 0.965 198 N CB 0.166 38.694 38.487 0.068 0.000 1.142 198 N HN 0.382 nan 8.380 nan 0.000 0.596 199 N N -0.374 118.349 118.700 0.038 0.000 2.364 199 N HA -0.091 4.209 4.740 -0.732 0.000 0.183 199 N C 0.409 175.954 175.510 0.059 0.000 1.022 199 N CA 0.938 54.006 53.050 0.031 0.000 0.883 199 N CB -0.039 38.458 38.487 0.017 0.000 0.965 199 N HN 0.594 nan 8.380 nan 0.000 0.438 200 K N -0.229 120.237 120.400 0.111 0.000 2.393 200 K HA 0.142 4.023 4.320 -0.732 0.000 0.193 200 K C 0.697 177.440 176.600 0.238 0.000 1.026 200 K CA 0.332 56.728 56.287 0.182 0.000 1.064 200 K CB 0.584 33.205 32.500 0.202 0.000 0.833 200 K HN 0.149 nan 8.250 nan 0.000 0.521 201 G N 1.178 110.081 108.800 0.171 0.000 2.164 201 G HA2 -0.240 3.281 3.960 -0.732 0.000 0.212 201 G HA3 -0.240 3.281 3.960 -0.732 0.000 0.212 201 G C -0.744 174.124 174.900 -0.053 0.000 1.031 201 G CA -0.487 44.642 45.100 0.048 0.000 0.730 201 G HN 0.155 nan 8.290 nan 0.000 0.501 202 Y N -0.439 119.873 120.300 0.019 0.000 2.387 202 Y HA 0.656 4.767 4.550 -0.732 0.000 0.336 202 Y C 1.261 177.177 175.900 0.026 0.000 1.067 202 Y CA -1.241 56.874 58.100 0.024 0.000 1.114 202 Y CB 1.066 39.535 38.460 0.014 0.000 1.208 202 Y HN 0.170 nan 8.280 nan 0.000 0.458 203 I N 4.567 125.208 120.570 0.118 0.000 2.556 203 I HA 0.085 3.815 4.170 -0.732 0.000 0.284 203 I C -0.661 175.519 176.117 0.104 0.000 1.114 203 I CA 0.202 61.557 61.300 0.092 0.000 1.418 203 I CB 0.260 38.302 38.000 0.070 0.000 1.394 203 I HN 0.308 nan 8.210 nan 0.000 0.552 204 L N 8.536 129.806 121.223 0.077 0.000 2.333 204 L HA 0.345 4.245 4.340 -0.732 0.000 0.280 204 L C -1.793 175.106 176.870 0.048 0.000 1.004 204 L CA -1.360 53.516 54.840 0.060 0.000 0.820 204 L CB 1.770 43.858 42.059 0.049 0.000 1.247 204 L HN 0.331 nan 8.230 nan 0.000 0.416 205 P HA -0.060 nan 4.420 nan 0.000 0.217 205 P C 0.918 178.250 177.300 0.054 0.000 1.150 205 P CA 1.107 64.231 63.100 0.040 0.000 0.832 205 P CB 0.226 31.945 31.700 0.031 0.000 0.787 206 G N 0.097 108.935 108.800 0.063 0.000 2.564 206 G HA2 -0.167 3.354 3.960 -0.732 0.000 0.273 206 G HA3 -0.167 3.354 3.960 -0.732 0.000 0.273 206 G C -0.213 174.738 174.900 0.085 0.000 1.242 206 G CA 0.378 45.527 45.100 0.082 0.000 0.951 206 G HN 0.401 nan 8.290 nan 0.000 0.564 207 L N -2.619 118.670 121.223 0.109 0.000 3.631 207 L HA 0.695 4.595 4.340 -0.732 0.000 0.346 207 L C 1.055 177.977 176.870 0.085 0.000 1.329 207 L CA 0.728 55.636 54.840 0.113 0.000 1.018 207 L CB 0.042 42.217 42.059 0.193 0.000 1.412 207 L HN 2.799 nan 8.230 nan 0.000 0.618 208 G N 0.521 109.380 108.800 0.098 0.000 2.615 208 G HA2 -0.197 3.323 3.960 -0.732 0.000 0.218 208 G HA3 -0.197 3.323 3.960 -0.732 0.000 0.218 208 G C -0.953 174.061 174.900 0.190 0.000 1.339 208 G CA 0.033 45.183 45.100 0.082 0.000 0.884 208 G HN 0.566 nan 8.290 nan 0.000 0.559 209 D N 0.686 121.179 120.400 0.154 0.000 2.316 209 D HA 0.658 4.859 4.640 -0.732 0.000 0.245 209 D C 1.396 177.715 176.300 0.032 0.000 1.171 209 D CA 1.061 55.192 54.000 0.219 0.000 0.856 209 D CB 0.987 41.922 40.800 0.225 0.000 1.090 209 D HN 0.986 nan 8.370 nan 0.000 0.476 210 A N 3.635 126.498 122.820 0.071 0.000 1.903 210 A HA -0.150 3.731 4.320 -0.732 0.000 0.219 210 A C 2.133 179.695 177.584 -0.037 0.000 1.191 210 A CA 2.007 54.084 52.037 0.065 0.000 0.638 210 A CB -1.283 17.813 19.000 0.161 0.000 0.823 210 A HN 0.697 nan 8.150 nan 0.000 0.451 211 G N -0.701 108.136 108.800 0.062 0.000 2.446 211 G HA2 -0.327 3.194 3.960 -0.732 0.000 0.217 211 G HA3 -0.327 3.194 3.960 -0.732 0.000 0.217 211 G C 1.444 176.359 174.900 0.025 0.000 1.168 211 G CA 1.290 46.476 45.100 0.145 0.000 0.771 211 G HN 0.577 nan 8.290 nan 0.000 0.551 212 D N 0.118 120.502 120.400 -0.026 0.000 2.117 212 D HA -0.084 4.117 4.640 -0.732 0.000 0.198 212 D C 2.497 178.644 176.300 -0.255 0.000 0.982 212 D CA 0.481 54.434 54.000 -0.078 0.000 0.828 212 D CB -0.009 40.758 40.800 -0.056 0.000 0.967 212 D HN 0.021 nan 8.370 nan 0.000 0.464 213 R N 0.358 120.579 120.500 -0.466 0.000 2.193 213 R HA -0.020 3.881 4.340 -0.732 0.000 0.229 213 R C 1.838 177.591 176.300 -0.911 0.000 1.110 213 R CA 0.834 56.390 56.100 -0.906 0.000 0.988 213 R CB -0.458 28.793 30.300 -1.749 0.000 0.871 213 R HN 0.208 nan 8.270 nan 0.000 0.458 214 A N -0.972 121.434 122.820 -0.690 0.000 1.973 214 A HA 0.158 4.039 4.320 -0.732 0.000 0.210 214 A C 1.280 178.387 177.584 -0.795 0.000 1.200 214 A CA 0.256 51.879 52.037 -0.691 0.000 0.707 214 A CB 0.124 18.513 19.000 -1.019 0.000 0.862 214 A HN 0.237 nan 8.150 nan 0.000 0.461 215 F N -0.612 119.335 119.950 -0.006 0.000 2.767 215 F HA 0.345 4.433 4.527 -0.732 0.000 0.323 215 F C 1.529 177.320 175.800 -0.014 0.000 1.091 215 F CA -0.280 57.722 58.000 0.004 0.000 1.192 215 F CB 0.167 39.176 39.000 0.015 0.000 1.056 215 F HN 0.219 nan 8.300 nan 0.000 0.571 216 G N 0.000 108.828 108.800 0.046 0.000 5.446 216 G HA2 0.000 3.521 3.960 -0.732 0.000 0.244 216 G HA3 0.000 3.521 3.960 -0.732 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