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 3g6w_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 0.000 177.222 177.300 -0.129 0.000 1.155 2 P CA 0.000 62.962 63.100 -0.230 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.255 0.000 0.726 3 L N 1.707 122.801 121.223 -0.214 0.000 2.295 3 L HA 0.559 4.878 4.340 -0.034 0.000 0.285 3 L C -1.353 175.314 176.870 -0.339 0.000 1.035 3 L CA -0.323 54.421 54.840 -0.159 0.000 0.806 3 L CB 0.603 42.581 42.059 -0.136 0.000 1.214 3 L HN 0.280 nan 8.230 nan 0.000 0.426 4 Y N 4.651 124.742 120.300 -0.349 0.000 2.555 4 Y HA 0.454 4.984 4.550 -0.032 0.000 0.326 4 Y C -0.329 175.412 175.900 -0.266 0.000 0.984 4 Y CA -0.756 57.055 58.100 -0.482 0.000 1.298 4 Y CB 1.561 39.225 38.460 -1.326 0.000 1.094 4 Y HN 0.263 nan 8.280 nan 0.000 0.500 5 V N 5.621 125.506 119.914 -0.048 0.000 2.368 5 V HA 0.206 4.306 4.120 -0.034 0.000 0.266 5 V C 0.112 176.243 176.094 0.061 0.000 1.045 5 V CA -0.505 61.806 62.300 0.018 0.000 0.899 5 V CB 0.557 32.377 31.823 -0.005 0.000 1.006 5 V HN 0.462 nan 8.190 nan 0.000 0.470 6 I N 5.658 126.298 120.570 0.116 0.000 2.268 6 I HA 0.237 4.387 4.170 -0.034 0.000 0.290 6 I C 0.366 176.539 176.117 0.094 0.000 1.125 6 I CA -0.339 61.042 61.300 0.134 0.000 1.236 6 I CB 0.326 38.445 38.000 0.198 0.000 1.469 6 I HN 0.711 nan 8.210 nan 0.000 0.512 7 D N 3.933 124.375 120.400 0.070 0.000 3.058 7 D HA 0.126 4.746 4.640 -0.034 0.000 0.272 7 D C 0.300 176.632 176.300 0.054 0.000 1.350 7 D CA -0.475 53.559 54.000 0.056 0.000 0.863 7 D CB 0.427 41.251 40.800 0.040 0.000 1.064 7 D HN 0.039 nan 8.370 nan 0.000 0.488 8 K N 0.798 121.235 120.400 0.062 0.000 2.168 8 K HA 0.182 4.482 4.320 -0.034 0.000 0.258 8 K C -1.539 175.094 176.600 0.055 0.000 1.010 8 K CA -1.759 54.561 56.287 0.055 0.000 0.929 8 K CB 0.721 33.257 32.500 0.059 0.000 0.998 8 K HN -0.109 nan 8.250 nan 0.000 0.479 9 P HA -0.197 nan 4.420 nan 0.000 0.216 9 P C 1.430 178.773 177.300 0.072 0.000 1.153 9 P CA 0.893 64.027 63.100 0.056 0.000 0.858 9 P CB 0.099 31.821 31.700 0.036 0.000 0.789 10 I N -0.183 120.413 120.570 0.043 0.000 2.118 10 I HA -0.269 3.881 4.170 -0.034 0.000 0.241 10 I C 2.009 178.176 176.117 0.083 0.000 1.070 10 I CA 2.470 63.791 61.300 0.035 0.000 1.327 10 I CB -1.312 36.697 38.000 0.015 0.000 1.034 10 I HN 0.039 nan 8.210 nan 0.000 0.405 11 T N -1.421 113.176 114.554 0.071 0.000 2.821 11 T HA -0.119 4.211 4.350 -0.034 0.000 0.267 11 T C 2.073 176.816 174.700 0.072 0.000 1.046 11 T CA 1.405 63.545 62.100 0.066 0.000 1.139 11 T CB -0.951 67.954 68.868 0.062 0.000 0.871 11 T HN 0.381 nan 8.240 nan 0.000 0.454 12 L N 0.357 121.627 121.223 0.078 0.000 2.191 12 L HA -0.093 4.227 4.340 -0.034 0.000 0.212 12 L C 3.027 179.941 176.870 0.074 0.000 1.103 12 L CA 1.483 56.362 54.840 0.065 0.000 0.769 12 L CB -0.731 41.364 42.059 0.061 0.000 0.908 12 L HN 0.478 nan 8.230 nan 0.000 0.438 13 H N 0.706 119.783 119.070 0.011 0.000 2.326 13 H HA -0.119 4.418 4.556 -0.033 0.000 0.301 13 H C 2.259 177.588 175.328 0.003 0.000 1.081 13 H CA 1.761 57.814 56.048 0.010 0.000 1.334 13 H CB 0.197 29.965 29.762 0.010 0.000 1.385 13 H HN 0.287 nan 8.280 nan 0.000 0.504 14 I N 0.661 121.300 120.570 0.115 0.000 2.202 14 I HA -0.251 3.899 4.170 -0.034 0.000 0.242 14 I C 2.949 179.039 176.117 -0.045 0.000 1.091 14 I CA 0.549 61.868 61.300 0.032 0.000 1.368 14 I CB -0.285 37.743 38.000 0.047 0.000 1.058 14 I HN 0.229 nan 8.210 nan 0.000 0.410 15 L N 0.605 121.815 121.223 -0.023 0.000 2.013 15 L HA -0.284 4.036 4.340 -0.034 0.000 0.212 15 L C 2.651 179.499 176.870 -0.037 0.000 1.073 15 L CA 2.003 56.825 54.840 -0.030 0.000 0.753 15 L CB -0.509 41.550 42.059 -0.001 0.000 0.890 15 L HN 0.312 nan 8.230 nan 0.000 0.432 16 T N -0.697 113.826 114.554 -0.051 0.000 2.665 16 T HA -0.277 4.053 4.350 -0.034 0.000 0.268 16 T C 1.835 176.501 174.700 -0.057 0.000 1.035 16 T CA 1.486 63.550 62.100 -0.060 0.000 1.151 16 T CB -0.241 68.566 68.868 -0.102 0.000 0.862 16 T HN 0.378 nan 8.240 nan 0.000 0.438 17 Q N 0.460 120.203 119.800 -0.096 0.000 2.096 17 Q HA -0.035 4.284 4.340 -0.034 0.000 0.204 17 Q C 2.524 178.528 176.000 0.008 0.000 0.982 17 Q CA 1.273 57.044 55.803 -0.054 0.000 0.850 17 Q CB -0.611 28.082 28.738 -0.075 0.000 0.901 17 Q HN 0.528 nan 8.270 nan 0.000 0.422 18 L N -0.103 121.098 121.223 -0.037 0.000 2.017 18 L HA -0.208 4.112 4.340 -0.034 0.000 0.208 18 L C 2.647 179.617 176.870 0.167 0.000 1.073 18 L CA 1.262 56.087 54.840 -0.024 0.000 0.745 18 L CB -0.341 41.600 42.059 -0.196 0.000 0.894 18 L HN 0.176 nan 8.230 nan 0.000 0.432 19 R N -0.329 120.220 120.500 0.082 0.000 2.081 19 R HA -0.130 4.190 4.340 -0.034 0.000 0.235 19 R C 0.701 177.036 176.300 0.060 0.000 1.131 19 R CA 0.586 56.733 56.100 0.079 0.000 0.960 19 R CB -0.505 29.815 30.300 0.034 0.000 0.856 19 R HN 0.231 nan 8.270 nan 0.000 0.436 20 D N 1.913 122.341 120.400 0.046 0.000 2.479 20 D HA -0.091 4.528 4.640 -0.034 0.000 0.257 20 D C 0.727 177.044 176.300 0.028 0.000 1.230 20 D CA 0.410 54.424 54.000 0.024 0.000 0.912 20 D CB 0.708 41.542 40.800 0.055 0.000 1.130 20 D HN 0.251 nan 8.370 nan 0.000 0.515 21 K N 3.330 123.681 120.400 -0.082 0.000 2.211 21 K HA -0.217 4.083 4.320 -0.034 0.000 0.204 21 K C 1.623 178.209 176.600 -0.024 0.000 1.047 21 K CA 1.222 57.445 56.287 -0.107 0.000 0.935 21 K CB -0.375 31.987 32.500 -0.230 0.000 0.728 21 K HN 0.515 nan 8.250 nan 0.000 0.452 22 Y N 2.051 122.363 120.300 0.019 0.000 2.509 22 Y HA -0.028 4.501 4.550 -0.034 0.000 0.293 22 Y C 0.538 176.457 175.900 0.031 0.000 1.133 22 Y CA -0.151 57.959 58.100 0.017 0.000 1.283 22 Y CB 0.143 38.610 38.460 0.013 0.000 1.001 22 Y HN -0.024 nan 8.280 nan 0.000 0.555 23 T N 2.654 117.327 114.554 0.199 0.000 2.784 23 T HA -0.043 4.287 4.350 -0.034 0.000 0.291 23 T C 0.124 174.919 174.700 0.158 0.000 0.942 23 T CA -0.447 61.756 62.100 0.173 0.000 1.161 23 T CB -0.031 68.957 68.868 0.199 0.000 0.885 23 T HN 0.293 nan 8.240 nan 0.000 0.534 24 D N 2.791 123.268 120.400 0.129 0.000 2.393 24 D HA -0.017 4.603 4.640 -0.034 0.000 0.246 24 D C 1.219 177.596 176.300 0.128 0.000 1.275 24 D CA -0.505 53.555 54.000 0.099 0.000 0.979 24 D CB 0.668 41.512 40.800 0.073 0.000 1.101 24 D HN 0.544 nan 8.370 nan 0.000 0.505 25 Q N -0.390 119.464 119.800 0.090 0.000 2.061 25 Q HA -0.165 4.154 4.340 -0.034 0.000 0.204 25 Q C 2.171 178.269 176.000 0.164 0.000 0.984 25 Q CA 1.619 57.491 55.803 0.116 0.000 0.846 25 Q CB -0.120 28.661 28.738 0.072 0.000 0.902 25 Q HN 0.659 nan 8.270 nan 0.000 0.421 26 I N 1.210 121.849 120.570 0.115 0.000 2.069 26 I HA -0.381 3.769 4.170 -0.034 0.000 0.237 26 I C 2.137 178.323 176.117 0.116 0.000 1.053 26 I CA 1.565 62.924 61.300 0.099 0.000 1.311 26 I CB -0.711 37.329 38.000 0.067 0.000 1.030 26 I HN 0.318 nan 8.210 nan 0.000 0.398 27 N N 0.374 119.142 118.700 0.113 0.000 2.272 27 N HA -0.210 4.510 4.740 -0.034 0.000 0.185 27 N C 1.844 177.422 175.510 0.113 0.000 1.014 27 N CA 1.492 54.600 53.050 0.098 0.000 0.870 27 N CB -0.341 38.200 38.487 0.090 0.000 0.975 27 N HN 0.314 nan 8.380 nan 0.000 0.433 28 F N 2.091 122.063 119.950 0.037 0.000 2.098 28 F HA -0.028 4.480 4.527 -0.032 0.000 0.294 28 F C 2.679 178.502 175.800 0.039 0.000 1.107 28 F CA 1.075 59.096 58.000 0.035 0.000 1.234 28 F CB -0.113 38.909 39.000 0.037 0.000 1.002 28 F HN -0.166 nan 8.300 nan 0.000 0.472 29 R N 0.195 120.861 120.500 0.276 0.000 2.091 29 R HA -0.210 4.110 4.340 -0.034 0.000 0.238 29 R C 2.227 178.557 176.300 0.050 0.000 1.136 29 R CA 1.691 57.903 56.100 0.187 0.000 0.959 29 R CB -0.257 30.170 30.300 0.212 0.000 0.856 29 R HN 0.080 nan 8.270 nan 0.000 0.437 30 K N 0.521 120.944 120.400 0.039 0.000 2.097 30 K HA -0.065 4.235 4.320 -0.034 0.000 0.206 30 K C 1.603 178.180 176.600 -0.039 0.000 1.049 30 K CA 1.397 57.687 56.287 0.006 0.000 0.933 30 K CB -0.102 32.410 32.500 0.020 0.000 0.717 30 K HN 0.169 nan 8.250 nan 0.000 0.442 31 N N 0.129 118.779 118.700 -0.083 0.000 2.331 31 N HA -0.061 4.659 4.740 -0.034 0.000 0.180 31 N C 1.562 176.979 175.510 -0.156 0.000 1.019 31 N CA 0.686 53.666 53.050 -0.117 0.000 0.881 31 N CB 0.023 38.420 38.487 -0.149 0.000 0.972 31 N HN 0.181 nan 8.380 nan 0.000 0.435 32 L N 0.327 121.432 121.223 -0.197 0.000 2.093 32 L HA -0.096 4.224 4.340 -0.034 0.000 0.208 32 L C 2.099 178.914 176.870 -0.092 0.000 1.085 32 L CA 0.720 55.462 54.840 -0.164 0.000 0.755 32 L CB -0.253 41.722 42.059 -0.140 0.000 0.904 32 L HN -0.034 nan 8.230 nan 0.000 0.435 33 V N -0.281 119.593 119.914 -0.067 0.000 2.307 33 V HA -0.247 3.853 4.120 -0.034 0.000 0.245 33 V C 2.577 178.617 176.094 -0.090 0.000 1.045 33 V CA 1.574 63.838 62.300 -0.060 0.000 1.024 33 V CB -0.603 31.198 31.823 -0.037 0.000 0.651 33 V HN 0.415 nan 8.190 nan 0.000 0.449 34 R N -0.215 120.236 120.500 -0.081 0.000 2.096 34 R HA -0.175 4.145 4.340 -0.034 0.000 0.240 34 R C 2.302 178.536 176.300 -0.110 0.000 1.139 34 R CA 1.663 57.711 56.100 -0.087 0.000 0.952 34 R CB -0.602 29.666 30.300 -0.053 0.000 0.854 34 R HN 0.411 nan 8.270 nan 0.000 0.436 35 L N -0.353 120.814 121.223 -0.094 0.000 2.093 35 L HA -0.080 4.239 4.340 -0.034 0.000 0.208 35 L C 2.596 179.399 176.870 -0.111 0.000 1.085 35 L CA 1.209 55.998 54.840 -0.085 0.000 0.755 35 L CB -0.734 41.285 42.059 -0.065 0.000 0.904 35 L HN 0.386 nan 8.230 nan 0.000 0.435 36 G N -0.106 108.623 108.800 -0.118 0.000 2.440 36 G HA2 -0.308 3.631 3.960 -0.034 0.000 0.218 36 G HA3 -0.308 3.631 3.960 -0.034 0.000 0.218 36 G C 1.711 176.472 174.900 -0.232 0.000 1.154 36 G CA 0.827 45.849 45.100 -0.129 0.000 0.767 36 G HN 0.294 nan 8.290 nan 0.000 0.552 37 R N 0.183 120.501 120.500 -0.303 0.000 2.070 37 R HA 0.017 4.337 4.340 -0.034 0.000 0.233 37 R C 2.551 178.365 176.300 -0.810 0.000 1.137 37 R CA 1.404 57.167 56.100 -0.561 0.000 0.945 37 R CB -0.402 29.617 30.300 -0.470 0.000 0.845 37 R HN 0.404 nan 8.270 nan 0.000 0.430 38 I N 1.033 121.324 120.570 -0.465 0.000 2.226 38 I HA -0.287 3.863 4.170 -0.034 0.000 0.245 38 I C 2.220 178.236 176.117 -0.168 0.000 1.100 38 I CA 1.141 62.273 61.300 -0.279 0.000 1.374 38 I CB -0.142 37.803 38.000 -0.092 0.000 1.057 38 I HN 0.272 nan 8.210 nan 0.000 0.413 39 L N 0.137 121.269 121.223 -0.152 0.000 2.156 39 L HA -0.073 4.247 4.340 -0.034 0.000 0.208 39 L C 2.618 179.384 176.870 -0.173 0.000 1.095 39 L CA 1.198 55.984 54.840 -0.088 0.000 0.770 39 L CB -0.919 41.112 42.059 -0.047 0.000 0.914 39 L HN 0.294 nan 8.230 nan 0.000 0.439 40 G N -0.893 107.756 108.800 -0.252 0.000 2.402 40 G HA2 -0.265 3.675 3.960 -0.034 0.000 0.216 40 G HA3 -0.265 3.675 3.960 -0.034 0.000 0.216 40 G C 1.305 176.085 174.900 -0.201 0.000 1.162 40 G CA 0.346 45.277 45.100 -0.281 0.000 0.777 40 G HN 0.186 nan 8.290 nan 0.000 0.539 41 Y N 1.444 121.592 120.300 -0.254 0.000 2.128 41 Y HA -0.050 4.487 4.550 -0.022 0.000 0.284 41 Y C 2.875 178.716 175.900 -0.099 0.000 1.154 41 Y CA 0.663 58.654 58.100 -0.182 0.000 1.149 41 Y CB -0.645 37.738 38.460 -0.129 0.000 0.976 41 Y HN 0.192 nan 8.280 nan 0.000 0.505 42 E N 0.223 120.485 120.200 0.104 0.000 2.017 42 E HA -0.187 4.143 4.350 -0.034 0.000 0.193 42 E C 2.439 179.042 176.600 0.004 0.000 0.997 42 E CA 1.270 57.743 56.400 0.122 0.000 0.804 42 E CB -0.679 29.155 29.700 0.223 0.000 0.757 42 E HN 0.451 nan 8.360 nan 0.000 0.448 43 I N 1.451 121.835 120.570 -0.310 0.000 2.315 43 I HA -0.287 3.862 4.170 -0.034 0.000 0.251 43 I C 2.319 178.309 176.117 -0.212 0.000 1.125 43 I CA 0.959 61.907 61.300 -0.588 0.000 1.392 43 I CB -0.332 37.186 38.000 -0.803 0.000 1.065 43 I HN -0.023 nan 8.210 nan 0.000 0.424 44 S N 0.877 116.580 115.700 0.006 0.000 2.382 44 S HA -0.138 4.312 4.470 -0.034 0.000 0.228 44 S C 1.597 176.227 174.600 0.049 0.000 1.027 44 S CA 1.177 59.426 58.200 0.082 0.000 0.991 44 S CB -0.343 62.898 63.200 0.069 0.000 0.823 44 S HN 0.484 nan 8.310 nan 0.000 0.469 45 N N 1.171 119.905 118.700 0.055 0.000 2.550 45 N HA -0.029 4.691 4.740 -0.034 0.000 0.186 45 N C 1.622 177.222 175.510 0.150 0.000 1.110 45 N CA 1.270 54.367 53.050 0.079 0.000 0.912 45 N CB -0.263 38.276 38.487 0.087 0.000 0.968 45 N HN 0.681 nan 8.380 nan 0.000 0.448 46 T N -2.638 112.001 114.554 0.142 0.000 3.044 46 T HA 0.227 4.556 4.350 -0.034 0.000 0.250 46 T C 0.940 175.727 174.700 0.145 0.000 1.081 46 T CA -0.193 62.019 62.100 0.185 0.000 1.040 46 T CB 0.150 69.136 68.868 0.196 0.000 0.962 46 T HN -0.073 nan 8.240 nan 0.000 0.506 47 L N 2.228 123.515 121.223 0.107 0.000 2.473 47 L HA 0.300 4.620 4.340 -0.034 0.000 0.268 47 L C 0.087 177.054 176.870 0.161 0.000 1.215 47 L CA -0.616 54.277 54.840 0.089 0.000 0.823 47 L CB 0.276 42.360 42.059 0.041 0.000 1.099 47 L HN 0.191 nan 8.230 nan 0.000 0.483 48 D N 0.820 121.272 120.400 0.087 0.000 2.351 48 D HA 0.285 4.904 4.640 -0.034 0.000 0.251 48 D C -0.793 175.556 176.300 0.081 0.000 1.137 48 D CA 0.397 54.411 54.000 0.024 0.000 0.879 48 D CB 0.888 41.675 40.800 -0.021 0.000 1.181 48 D HN 0.297 nan 8.370 nan 0.000 0.448 49 Y N -1.435 118.879 120.300 0.023 0.000 2.553 49 Y HA 0.529 5.062 4.550 -0.028 0.000 0.347 49 Y C -0.630 175.280 175.900 0.017 0.000 1.019 49 Y CA -1.272 56.838 58.100 0.017 0.000 1.032 49 Y CB 1.134 39.604 38.460 0.017 0.000 1.284 49 Y HN 0.270 nan 8.280 nan 0.000 0.466 50 E N 2.942 123.216 120.200 0.122 0.000 2.244 50 E HA 0.621 4.951 4.350 -0.034 0.000 0.266 50 E C -1.196 175.504 176.600 0.167 0.000 0.914 50 E CA -1.030 55.405 56.400 0.060 0.000 0.794 50 E CB 2.722 32.438 29.700 0.027 0.000 1.210 50 E HN 0.667 nan 8.360 nan 0.000 0.414 51 I N 2.255 122.898 120.570 0.122 0.000 2.395 51 I HA 0.181 4.331 4.170 -0.034 0.000 0.289 51 I C 0.312 176.469 176.117 0.067 0.000 1.023 51 I CA -0.731 60.639 61.300 0.116 0.000 1.350 51 I CB 0.902 38.959 38.000 0.095 0.000 1.409 51 I HN 0.429 nan 8.210 nan 0.000 0.507 52 V N 2.341 122.288 119.914 0.056 0.000 3.204 52 V HA 0.638 4.738 4.120 -0.034 0.000 0.316 52 V C -0.585 175.524 176.094 0.026 0.000 1.160 52 V CA -0.751 61.570 62.300 0.035 0.000 1.044 52 V CB 1.884 33.725 31.823 0.031 0.000 1.136 52 V HN 0.807 nan 8.190 nan 0.000 0.455 53 E N 0.278 120.488 120.200 0.018 0.000 2.283 53 E HA 0.581 4.911 4.350 -0.034 0.000 0.258 53 E C -1.032 175.573 176.600 0.009 0.000 0.893 53 E CA -0.619 55.789 56.400 0.013 0.000 0.798 53 E CB 2.026 31.733 29.700 0.013 0.000 1.242 53 E HN 1.022 nan 8.360 nan 0.000 0.414 54 V N 0.947 120.865 119.914 0.006 0.000 3.096 54 V HA 0.608 4.708 4.120 -0.034 0.000 0.319 54 V C -0.267 175.827 176.094 0.001 0.000 1.082 54 V CA -0.679 61.622 62.300 0.002 0.000 1.022 54 V CB 1.781 33.603 31.823 -0.001 0.000 1.103 54 V HN 0.753 nan 8.190 nan 0.000 0.455 55 E N 1.449 121.649 120.200 -0.000 0.000 2.158 55 E HA 0.494 4.824 4.350 -0.034 0.000 0.271 55 E C -0.192 176.407 176.600 -0.003 0.000 0.911 55 E CA -0.526 55.873 56.400 -0.001 0.000 0.767 55 E CB 1.599 31.299 29.700 -0.000 0.000 1.120 55 E HN 1.097 nan 8.360 nan 0.000 0.405 56 T N 1.619 116.171 114.554 -0.003 0.000 2.882 56 T HA 0.256 4.586 4.350 -0.034 0.000 0.287 56 T C -1.738 172.960 174.700 -0.004 0.000 1.014 56 T CA -1.487 60.610 62.100 -0.005 0.000 1.049 56 T CB 1.199 70.064 68.868 -0.005 0.000 1.001 56 T HN 0.269 nan 8.240 nan 0.000 0.525 57 P HA -0.071 nan 4.420 nan 0.000 0.216 57 P C 1.142 178.440 177.300 -0.004 0.000 1.154 57 P CA 0.895 63.992 63.100 -0.004 0.000 0.865 57 P CB -0.166 31.531 31.700 -0.005 0.000 0.789 58 L N -1.904 119.317 121.223 -0.004 0.000 2.749 58 L HA 0.106 4.426 4.340 -0.034 0.000 0.245 58 L C 1.744 178.612 176.870 -0.002 0.000 1.156 58 L CA 1.289 56.127 54.840 -0.003 0.000 0.890 58 L CB -1.327 40.730 42.059 -0.003 0.000 1.036 58 L HN 0.145 nan 8.230 nan 0.000 0.441 59 G N -1.049 107.749 108.800 -0.002 0.000 2.234 59 G HA2 -0.283 3.657 3.960 -0.034 0.000 0.260 59 G HA3 -0.283 3.657 3.960 -0.034 0.000 0.260 59 G C 0.463 175.362 174.900 -0.001 0.000 0.987 59 G CA 0.299 45.398 45.100 -0.001 0.000 0.625 59 G HN 0.396 nan 8.290 nan 0.000 0.532 60 V N -1.786 118.128 119.914 -0.001 0.000 2.997 60 V HA 0.930 5.030 4.120 -0.034 0.000 0.311 60 V C 0.305 176.399 176.094 -0.000 0.000 1.066 60 V CA -0.996 61.304 62.300 -0.000 0.000 1.039 60 V CB 1.622 33.444 31.823 -0.000 0.000 1.081 60 V HN 0.198 nan 8.190 nan 0.000 0.467 61 K N 1.090 121.491 120.400 0.001 0.000 2.139 61 K HA 0.817 5.117 4.320 -0.034 0.000 0.243 61 K C -0.239 176.362 176.600 0.002 0.000 0.983 61 K CA -0.183 56.105 56.287 0.002 0.000 0.890 61 K CB 1.559 34.061 32.500 0.003 0.000 1.090 61 K HN 1.092 nan 8.250 nan 0.000 0.445 62 T N -0.284 114.272 114.554 0.003 0.000 3.087 62 T HA 0.257 4.587 4.350 -0.034 0.000 0.351 62 T C -1.611 173.093 174.700 0.006 0.000 1.520 62 T CA -0.903 61.199 62.100 0.004 0.000 1.111 62 T CB 0.511 69.379 68.868 0.000 0.000 1.353 62 T HN 0.440 nan 8.240 nan 0.000 0.481 63 K N 1.998 122.404 120.400 0.009 0.000 2.401 63 K HA 0.534 4.834 4.320 -0.034 0.000 0.278 63 K C 0.620 177.226 176.600 0.011 0.000 1.018 63 K CA -0.120 56.176 56.287 0.015 0.000 0.981 63 K CB 0.886 33.399 32.500 0.021 0.000 0.933 63 K HN 0.677 nan 8.250 nan 0.000 0.477 64 G N 0.768 109.578 108.800 0.016 0.000 3.183 64 G HA2 0.620 4.560 3.960 -0.034 0.000 0.247 64 G HA3 0.620 4.560 3.960 -0.034 0.000 0.247 64 G C -1.358 173.552 174.900 0.015 0.000 1.211 64 G CA -0.476 44.627 45.100 0.005 0.000 0.835 64 G HN 0.383 nan 8.290 nan 0.000 0.604 65 V N 0.340 120.252 119.914 -0.003 0.000 2.888 65 V HA 0.589 4.688 4.120 -0.034 0.000 0.309 65 V C -1.775 174.325 176.094 0.009 0.000 1.114 65 V CA -0.574 61.728 62.300 0.003 0.000 0.940 65 V CB 2.207 33.955 31.823 -0.125 0.000 1.021 65 V HN 0.778 nan 8.190 nan 0.000 0.426 66 D N 3.281 123.721 120.400 0.068 0.000 2.575 66 D HA 0.400 5.019 4.640 -0.034 0.000 0.250 66 D C -0.554 175.812 176.300 0.109 0.000 1.279 66 D CA -0.339 53.696 54.000 0.058 0.000 0.925 66 D CB 1.333 42.165 40.800 0.053 0.000 1.261 66 D HN 0.455 nan 8.370 nan 0.000 0.567 67 I N 4.355 124.971 120.570 0.077 0.000 2.357 67 I HA 0.029 4.178 4.170 -0.034 0.000 0.300 67 I C 1.805 177.975 176.117 0.089 0.000 1.159 67 I CA -0.053 61.320 61.300 0.121 0.000 1.339 67 I CB 0.334 38.379 38.000 0.075 0.000 1.458 67 I HN 0.440 nan 8.210 nan 0.000 0.577 68 T N -0.111 114.497 114.554 0.090 0.000 2.833 68 T HA -0.178 4.152 4.350 -0.034 0.000 0.269 68 T C 1.235 175.958 174.700 0.038 0.000 1.054 68 T CA 0.966 63.098 62.100 0.053 0.000 1.135 68 T CB -0.173 68.719 68.868 0.041 0.000 0.869 68 T HN 0.394 nan 8.240 nan 0.000 0.466 69 D N 0.920 121.344 120.400 0.039 0.000 2.392 69 D HA 0.119 4.739 4.640 -0.034 0.000 0.228 69 D C 1.588 177.887 176.300 -0.001 0.000 1.003 69 D CA 0.138 54.143 54.000 0.010 0.000 0.917 69 D CB -0.331 40.469 40.800 -0.000 0.000 0.890 69 D HN 0.420 nan 8.370 nan 0.000 0.532 70 L N 0.144 121.391 121.223 0.040 0.000 2.465 70 L HA -0.019 4.301 4.340 -0.034 0.000 0.224 70 L C 1.751 178.652 176.870 0.050 0.000 1.145 70 L CA 0.456 55.343 54.840 0.079 0.000 0.834 70 L CB -0.051 42.074 42.059 0.110 0.000 0.944 70 L HN 0.017 nan 8.230 nan 0.000 0.451 71 N N 0.023 118.737 118.700 0.023 0.000 2.373 71 N HA 0.013 4.732 4.740 -0.034 0.000 0.181 71 N C 0.031 175.538 175.510 -0.005 0.000 1.082 71 N CA 0.407 53.465 53.050 0.014 0.000 0.885 71 N CB 0.304 38.799 38.487 0.012 0.000 0.977 71 N HN 0.337 nan 8.380 nan 0.000 0.462 72 N N 1.475 120.161 118.700 -0.024 0.000 2.976 72 N HA 0.247 4.967 4.740 -0.034 0.000 0.255 72 N C -0.925 174.531 175.510 -0.090 0.000 1.312 72 N CA -0.042 52.982 53.050 -0.043 0.000 0.897 72 N CB 1.180 39.647 38.487 -0.032 0.000 1.184 72 N HN 0.012 nan 8.380 nan 0.000 0.497 73 I N 1.162 121.670 120.570 -0.104 0.000 2.512 73 I HA 0.320 4.470 4.170 -0.034 0.000 0.287 73 I C -0.349 175.695 176.117 -0.122 0.000 1.069 73 I CA -0.771 60.418 61.300 -0.185 0.000 1.056 73 I CB 2.127 39.941 38.000 -0.309 0.000 1.229 73 I HN -0.164 nan 8.210 nan 0.000 0.429 74 V N 7.059 126.904 119.914 -0.115 0.000 2.326 74 V HA 0.451 4.550 4.120 -0.034 0.000 0.281 74 V C 0.293 176.342 176.094 -0.076 0.000 1.015 74 V CA -0.444 61.814 62.300 -0.069 0.000 0.823 74 V CB 1.876 33.673 31.823 -0.043 0.000 1.009 74 V HN 0.454 nan 8.190 nan 0.000 0.436 75 I N 5.622 126.158 120.570 -0.057 0.000 2.428 75 I HA 0.349 4.499 4.170 -0.034 0.000 0.289 75 I C -0.328 175.779 176.117 -0.017 0.000 1.019 75 I CA -0.357 60.917 61.300 -0.044 0.000 1.351 75 I CB 1.270 39.261 38.000 -0.016 0.000 1.412 75 I HN 0.322 nan 8.210 nan 0.000 0.513 76 I N 6.014 126.575 120.570 -0.015 0.000 2.330 76 I HA 0.148 4.297 4.170 -0.034 0.000 0.286 76 I C 0.062 176.180 176.117 0.002 0.000 1.025 76 I CA -0.273 61.025 61.300 -0.004 0.000 1.197 76 I CB 0.705 38.699 38.000 -0.011 0.000 1.358 76 I HN 0.556 nan 8.210 nan 0.000 0.467 77 N N 8.230 126.938 118.700 0.013 0.000 2.482 77 N HA 0.209 4.929 4.740 -0.034 0.000 0.242 77 N C -0.237 175.276 175.510 0.006 0.000 1.100 77 N CA -0.308 52.751 53.050 0.015 0.000 0.946 77 N CB 0.575 39.079 38.487 0.027 0.000 1.227 77 N HN 0.466 nan 8.380 nan 0.000 0.508 78 I N 4.025 124.590 120.570 -0.008 0.000 2.574 78 I HA -0.073 4.077 4.170 -0.034 0.000 0.291 78 I C 0.663 176.763 176.117 -0.028 0.000 1.131 78 I CA -0.558 60.724 61.300 -0.029 0.000 1.352 78 I CB 0.179 38.156 38.000 -0.038 0.000 1.431 78 I HN 0.260 nan 8.210 nan 0.000 0.543 79 L N 8.579 129.784 121.223 -0.029 0.000 2.742 79 L HA -0.164 4.156 4.340 -0.034 0.000 0.297 79 L C 1.118 178.002 176.870 0.022 0.000 1.238 79 L CA 1.290 56.134 54.840 0.008 0.000 0.895 79 L CB -0.614 41.456 42.059 0.019 0.000 1.166 79 L HN 0.747 nan 8.230 nan 0.000 0.494 80 R N 1.905 122.438 120.500 0.054 0.000 4.052 80 R HA -0.257 4.063 4.340 -0.034 0.000 0.148 80 R C 1.298 177.404 176.300 -0.324 0.000 0.334 80 R CA 1.218 57.280 56.100 -0.064 0.000 0.718 80 R CB -1.891 28.361 30.300 -0.079 0.000 0.968 80 R HN 0.658 nan 8.270 nan 0.000 0.570 81 A N 1.058 123.669 122.820 -0.348 0.000 1.985 81 A HA -0.217 4.083 4.320 -0.034 0.000 0.223 81 A C 2.185 179.685 177.584 -0.141 0.000 1.189 81 A CA 3.982 55.847 52.037 -0.287 0.000 0.658 81 A CB -0.776 18.138 19.000 -0.143 0.000 0.820 81 A HN 0.861 nan 8.150 nan 0.000 0.464 82 A N -0.928 121.850 122.820 -0.071 0.000 2.014 82 A HA 0.133 4.432 4.320 -0.034 0.000 0.218 82 A C 2.139 179.742 177.584 0.032 0.000 1.163 82 A CA 1.406 53.435 52.037 -0.013 0.000 0.652 82 A CB -0.783 18.213 19.000 -0.007 0.000 0.808 82 A HN 0.476 nan 8.150 nan 0.000 0.449 83 V N 0.636 120.602 119.914 0.088 0.000 2.278 83 V HA -0.236 3.864 4.120 -0.034 0.000 0.251 83 V C -0.013 176.164 176.094 0.139 0.000 1.062 83 V CA 2.731 65.129 62.300 0.164 0.000 1.038 83 V CB -1.691 30.349 31.823 0.360 0.000 0.646 83 V HN 0.401 nan 8.190 nan 0.000 0.447 84 P HA -0.103 nan 4.420 nan 0.000 0.216 84 P C 1.931 179.252 177.300 0.035 0.000 1.153 84 P CA 0.969 64.134 63.100 0.109 0.000 0.844 84 P CB -0.070 31.709 31.700 0.132 0.000 0.787 85 L N -0.446 120.787 121.223 0.016 0.000 2.046 85 L HA -0.138 4.182 4.340 -0.034 0.000 0.208 85 L C 2.068 178.931 176.870 -0.010 0.000 1.077 85 L CA 1.877 56.710 54.840 -0.012 0.000 0.747 85 L CB -1.057 40.995 42.059 -0.012 0.000 0.896 85 L HN -0.191 nan 8.230 nan 0.000 0.432 86 V N -0.585 119.335 119.914 0.011 0.000 2.515 86 V HA -0.253 3.846 4.120 -0.034 0.000 0.250 86 V C 2.498 178.595 176.094 0.005 0.000 1.058 86 V CA 1.704 64.013 62.300 0.014 0.000 1.064 86 V CB -0.691 31.148 31.823 0.027 0.000 0.675 86 V HN 0.571 nan 8.190 nan 0.000 0.461 87 E N 0.670 120.874 120.200 0.008 0.000 2.118 87 E HA -0.199 4.131 4.350 -0.034 0.000 0.195 87 E C 2.258 178.834 176.600 -0.040 0.000 0.992 87 E CA 1.508 57.905 56.400 -0.004 0.000 0.804 87 E CB -0.433 29.271 29.700 0.008 0.000 0.741 87 E HN 0.582 nan 8.360 nan 0.000 0.458 88 G N 1.192 109.958 108.800 -0.058 0.000 2.453 88 G HA2 -0.263 3.677 3.960 -0.034 0.000 0.215 88 G HA3 -0.263 3.677 3.960 -0.034 0.000 0.215 88 G C 1.558 176.361 174.900 -0.161 0.000 1.201 88 G CA 0.940 45.970 45.100 -0.117 0.000 0.784 88 G HN 0.225 nan 8.290 nan 0.000 0.545 89 L N 0.161 121.318 121.223 -0.110 0.000 2.021 89 L HA -0.129 4.191 4.340 -0.034 0.000 0.215 89 L C 2.892 179.703 176.870 -0.098 0.000 1.074 89 L CA 0.774 55.562 54.840 -0.086 0.000 0.760 89 L CB -0.498 41.603 42.059 0.071 0.000 0.889 89 L HN 0.170 nan 8.230 nan 0.000 0.433 90 L N -0.299 120.907 121.223 -0.029 0.000 2.263 90 L HA -0.215 4.105 4.340 -0.034 0.000 0.216 90 L C 2.475 179.299 176.870 -0.077 0.000 1.111 90 L CA 0.897 55.731 54.840 -0.011 0.000 0.773 90 L CB -0.504 41.557 42.059 0.003 0.000 0.906 90 L HN 0.291 nan 8.230 nan 0.000 0.439 91 K N -0.194 120.121 120.400 -0.141 0.000 2.365 91 K HA 0.018 4.318 4.320 -0.034 0.000 0.199 91 K C 1.779 178.276 176.600 -0.171 0.000 1.045 91 K CA 1.137 57.344 56.287 -0.135 0.000 0.962 91 K CB 0.047 32.449 32.500 -0.163 0.000 0.759 91 K HN 0.288 nan 8.250 nan 0.000 0.469 92 A N -0.365 122.223 122.820 -0.386 0.000 2.229 92 A HA 0.250 4.550 4.320 -0.034 0.000 0.211 92 A C 0.428 177.481 177.584 -0.885 0.000 1.193 92 A CA -0.127 51.533 52.037 -0.627 0.000 0.879 92 A CB 0.307 18.706 19.000 -1.002 0.000 0.911 92 A HN 0.167 nan 8.150 nan 0.000 0.492 93 F N 0.040 119.967 119.950 -0.039 0.000 2.593 93 F HA 0.291 4.802 4.527 -0.027 0.000 0.336 93 F C -1.798 173.980 175.800 -0.037 0.000 1.491 93 F CA -1.497 56.473 58.000 -0.050 0.000 1.114 93 F CB 1.457 40.405 39.000 -0.086 0.000 1.468 93 F HN 0.044 nan 8.300 nan 0.000 0.579 94 P HA -0.134 nan 4.420 nan 0.000 0.230 94 P C 0.667 177.998 177.300 0.052 0.000 1.158 94 P CA 1.097 64.224 63.100 0.045 0.000 0.769 94 P CB 0.265 31.974 31.700 0.015 0.000 0.807 95 K N -0.350 120.094 120.400 0.072 0.000 2.446 95 K HA 0.331 4.631 4.320 -0.034 0.000 0.203 95 K C 0.547 177.173 176.600 0.044 0.000 1.027 95 K CA -0.365 55.952 56.287 0.050 0.000 1.166 95 K CB 0.404 32.931 32.500 0.044 0.000 0.869 95 K HN 0.057 nan 8.250 nan 0.000 0.504 96 A N 1.124 123.980 122.820 0.059 0.000 2.304 96 A HA 0.487 4.787 4.320 -0.034 0.000 0.301 96 A C -0.313 177.281 177.584 0.016 0.000 1.132 96 A CA -0.566 51.486 52.037 0.026 0.000 0.819 96 A CB 0.567 19.591 19.000 0.040 0.000 1.094 96 A HN 0.220 nan 8.150 nan 0.000 0.492 97 R N 0.405 120.904 120.500 -0.002 0.000 2.500 97 R HA 0.517 4.837 4.340 -0.034 0.000 0.277 97 R C -0.284 176.019 176.300 0.004 0.000 1.026 97 R CA -0.190 55.913 56.100 0.004 0.000 1.058 97 R CB 0.935 31.234 30.300 -0.001 0.000 1.078 97 R HN 0.798 nan 8.270 nan 0.000 0.509 98 Q N 0.356 120.165 119.800 0.015 0.000 2.310 98 Q HA 0.476 4.796 4.340 -0.034 0.000 0.270 98 Q C -0.991 175.027 176.000 0.030 0.000 1.025 98 Q CA -0.645 55.170 55.803 0.020 0.000 0.772 98 Q CB 2.036 30.790 28.738 0.027 0.000 1.253 98 Q HN 0.850 nan 8.270 nan 0.000 0.450 99 G N 1.615 110.431 108.800 0.027 0.000 2.371 99 G HA2 0.557 4.497 3.960 -0.034 0.000 0.326 99 G HA3 0.557 4.497 3.960 -0.034 0.000 0.326 99 G C -1.014 173.922 174.900 0.060 0.000 1.127 99 G CA -0.294 44.832 45.100 0.042 0.000 0.885 99 G HN 0.448 nan 8.290 nan 0.000 0.477 100 V N 3.074 123.054 119.914 0.110 0.000 2.448 100 V HA 0.458 4.557 4.120 -0.034 0.000 0.295 100 V C -0.179 176.025 176.094 0.183 0.000 1.025 100 V CA -0.592 61.782 62.300 0.124 0.000 0.859 100 V CB 1.510 33.412 31.823 0.132 0.000 0.988 100 V HN 0.620 nan 8.190 nan 0.000 0.431 101 I N 3.499 124.122 120.570 0.089 0.000 2.418 101 I HA 0.491 4.641 4.170 -0.034 0.000 0.287 101 I C 0.746 176.830 176.117 -0.055 0.000 1.008 101 I CA -0.381 60.954 61.300 0.057 0.000 1.104 101 I CB 1.990 39.981 38.000 -0.015 0.000 1.264 101 I HN 0.764 nan 8.210 nan 0.000 0.438 102 G N 5.872 114.598 108.800 -0.123 0.000 3.058 102 G HA2 0.567 4.507 3.960 -0.034 0.000 0.316 102 G HA3 0.567 4.507 3.960 -0.034 0.000 0.316 102 G C 0.017 174.169 174.900 -1.248 0.000 0.951 102 G CA -0.170 44.522 45.100 -0.679 0.000 1.535 102 G HN 0.677 nan 8.290 nan 0.000 0.500 103 A N 1.644 124.082 122.820 -0.637 0.000 2.282 103 A HA 0.870 5.170 4.320 -0.034 0.000 0.319 103 A C 0.206 177.571 177.584 -0.364 0.000 1.121 103 A CA -0.594 51.159 52.037 -0.474 0.000 0.836 103 A CB 1.687 20.548 19.000 -0.232 0.000 1.146 103 A HN 0.855 nan 8.150 nan 0.000 0.494 104 S N -0.075 115.457 115.700 -0.280 0.000 2.614 104 S HA 0.483 4.933 4.470 -0.034 0.000 0.275 104 S C -0.691 173.801 174.600 -0.179 0.000 1.161 104 S CA -0.646 57.482 58.200 -0.120 0.000 0.969 104 S CB 0.918 64.138 63.200 0.032 0.000 1.059 104 S HN 0.794 nan 8.310 nan 0.000 0.482 105 R N 2.849 123.292 120.500 -0.095 0.000 2.457 105 R HA 0.624 4.944 4.340 -0.034 0.000 0.284 105 R C -0.932 175.349 176.300 -0.033 0.000 1.024 105 R CA -0.484 55.575 56.100 -0.069 0.000 1.025 105 R CB 0.996 31.256 30.300 -0.066 0.000 1.063 105 R HN 0.509 nan 8.270 nan 0.000 0.493 106 V N 3.938 123.852 119.914 -0.001 0.000 2.432 106 V HA 0.112 4.212 4.120 -0.034 0.000 0.275 106 V C 0.006 176.118 176.094 0.029 0.000 1.043 106 V CA -0.400 61.922 62.300 0.036 0.000 0.925 106 V CB 1.321 33.186 31.823 0.070 0.000 0.985 106 V HN 0.795 nan 8.190 nan 0.000 0.466 107 E N 3.230 123.453 120.200 0.038 0.000 2.373 107 E HA 0.402 4.732 4.350 -0.034 0.000 0.267 107 E C -0.558 176.067 176.600 0.041 0.000 1.032 107 E CA -0.202 56.224 56.400 0.043 0.000 0.889 107 E CB 1.373 31.106 29.700 0.055 0.000 0.984 107 E HN 0.619 nan 8.360 nan 0.000 0.425 108 V N -0.370 119.567 119.914 0.039 0.000 2.614 108 V HA 0.233 4.333 4.120 -0.034 0.000 0.281 108 V C -1.268 174.844 176.094 0.030 0.000 1.031 108 V CA -1.195 61.124 62.300 0.031 0.000 0.899 108 V CB 1.519 33.357 31.823 0.024 0.000 1.037 108 V HN 0.418 nan 8.190 nan 0.000 0.456 109 D N 4.217 124.634 120.400 0.028 0.000 2.352 109 D HA 0.667 5.287 4.640 -0.034 0.000 0.245 109 D C 0.567 176.876 176.300 0.015 0.000 1.224 109 D CA 1.022 55.036 54.000 0.023 0.000 0.879 109 D CB 1.644 42.456 40.800 0.020 0.000 1.057 109 D HN 1.026 nan 8.370 nan 0.000 0.491 110 G N 1.027 109.834 108.800 0.011 0.000 2.866 110 G HA2 0.309 4.249 3.960 -0.034 0.000 0.289 110 G HA3 0.309 4.249 3.960 -0.034 0.000 0.289 110 G C 0.808 175.708 174.900 -0.001 0.000 1.396 110 G CA -0.750 44.353 45.100 0.004 0.000 0.848 110 G HN 0.269 nan 8.290 nan 0.000 0.515 111 K N -0.249 120.148 120.400 -0.005 0.000 1.965 111 K HA 0.045 4.345 4.320 -0.034 0.000 0.214 111 K C 0.902 177.493 176.600 -0.015 0.000 1.046 111 K CA 1.092 57.373 56.287 -0.009 0.000 0.944 111 K CB -0.249 32.245 32.500 -0.009 0.000 0.726 111 K HN 0.514 nan 8.250 nan 0.000 0.441 112 E N 0.789 120.976 120.200 -0.022 0.000 3.655 112 E HA 0.212 4.542 4.350 -0.034 0.000 0.280 112 E C -0.612 175.960 176.600 -0.046 0.000 1.425 112 E CA -0.736 55.642 56.400 -0.037 0.000 1.341 112 E CB 0.753 30.425 29.700 -0.046 0.000 1.349 112 E HN -0.038 nan 8.360 nan 0.000 0.775 113 V N 2.270 122.137 119.914 -0.079 0.000 2.370 113 V HA 0.211 4.311 4.120 -0.034 0.000 0.283 113 V C -2.243 173.774 176.094 -0.127 0.000 1.023 113 V CA -1.776 60.465 62.300 -0.099 0.000 0.857 113 V CB 0.834 32.572 31.823 -0.140 0.000 0.985 113 V HN 0.509 nan 8.190 nan 0.000 0.443 114 P HA 0.039 nan 4.420 nan 0.000 0.261 114 P C 0.463 177.705 177.300 -0.096 0.000 1.165 114 P CA 0.342 63.406 63.100 -0.060 0.000 0.759 114 P CB 0.609 32.295 31.700 -0.023 0.000 0.772 115 K N 1.317 121.685 120.400 -0.054 0.000 2.029 115 K HA 0.066 4.366 4.320 -0.034 0.000 0.205 115 K C 0.289 176.973 176.600 0.140 0.000 1.042 115 K CA 0.915 57.211 56.287 0.015 0.000 0.949 115 K CB 0.131 32.667 32.500 0.061 0.000 0.740 115 K HN 0.532 nan 8.250 nan 0.000 0.442 116 D N -0.409 120.040 120.400 0.083 0.000 2.547 116 D HA 0.391 5.010 4.640 -0.034 0.000 0.231 116 D C -0.569 175.760 176.300 0.049 0.000 1.099 116 D CA -0.338 53.709 54.000 0.078 0.000 0.901 116 D CB 2.251 43.095 40.800 0.073 0.000 1.478 116 D HN -0.077 nan 8.370 nan 0.000 0.471 117 M N 0.054 119.681 119.600 0.045 0.000 2.658 117 M HA 0.234 4.694 4.480 -0.034 0.000 0.295 117 M C -0.955 175.373 176.300 0.046 0.000 1.248 117 M CA -0.899 54.423 55.300 0.037 0.000 0.843 117 M CB 2.283 34.896 32.600 0.022 0.000 1.749 117 M HN 0.015 nan 8.290 nan 0.000 0.464 118 D N 2.515 122.950 120.400 0.058 0.000 2.429 118 D HA 0.141 4.760 4.640 -0.034 0.000 0.253 118 D C -0.791 175.564 176.300 0.091 0.000 1.294 118 D CA 0.400 54.454 54.000 0.090 0.000 1.063 118 D CB 0.071 40.938 40.800 0.112 0.000 1.096 118 D HN 0.136 nan 8.370 nan 0.000 0.516 119 V N 4.331 124.285 119.914 0.066 0.000 2.277 119 V HA 0.134 4.234 4.120 -0.034 0.000 0.269 119 V C -0.221 175.903 176.094 0.051 0.000 1.036 119 V CA -0.910 61.394 62.300 0.008 0.000 0.821 119 V CB -0.292 31.522 31.823 -0.015 0.000 1.052 119 V HN 0.254 nan 8.190 nan 0.000 0.462 120 Y N 3.749 124.067 120.300 0.030 0.000 2.361 120 Y HA 0.803 5.333 4.550 -0.033 0.000 0.332 120 Y C -0.298 175.607 175.900 0.008 0.000 1.101 120 Y CA -1.858 56.260 58.100 0.029 0.000 1.137 120 Y CB 0.903 39.394 38.460 0.052 0.000 1.207 120 Y HN 0.425 nan 8.280 nan 0.000 0.463 121 I N 5.575 126.220 120.570 0.125 0.000 2.301 121 I HA 0.059 4.208 4.170 -0.034 0.000 0.292 121 I C -0.152 176.047 176.117 0.138 0.000 1.046 121 I CA -0.732 60.547 61.300 -0.036 0.000 1.282 121 I CB 0.470 38.446 38.000 -0.040 0.000 1.409 121 I HN 0.854 nan 8.210 nan 0.000 0.484 122 Y N 5.962 126.374 120.300 0.187 0.000 2.490 122 Y HA 0.303 4.833 4.550 -0.034 0.000 0.281 122 Y C -0.354 175.696 175.900 0.249 0.000 1.174 122 Y CA -0.856 57.407 58.100 0.272 0.000 1.295 122 Y CB -0.727 37.890 38.460 0.262 0.000 1.062 122 Y HN 0.467 nan 8.280 nan 0.000 0.522 123 Y N 0.775 121.090 120.300 0.026 0.000 2.565 123 Y HA 0.534 5.063 4.550 -0.034 0.000 0.330 123 Y C -1.429 174.453 175.900 -0.030 0.000 1.150 123 Y CA -1.830 56.321 58.100 0.085 0.000 1.055 123 Y CB 1.467 40.048 38.460 0.203 0.000 1.337 123 Y HN -0.097 nan 8.280 nan 0.000 0.457 124 K N 5.015 125.257 120.400 -0.264 0.000 2.530 124 K HA 0.192 4.491 4.320 -0.034 0.000 0.328 124 K C -2.280 174.218 176.600 -0.169 0.000 1.266 124 K CA -0.419 55.818 56.287 -0.082 0.000 1.084 124 K CB 0.993 33.461 32.500 -0.054 0.000 1.379 124 K HN 0.604 nan 8.250 nan 0.000 0.491 125 K N 5.416 125.795 120.400 -0.035 0.000 2.592 125 K HA 0.452 4.752 4.320 -0.034 0.000 0.212 125 K C -0.866 175.758 176.600 0.040 0.000 1.013 125 K CA -0.301 55.976 56.287 -0.017 0.000 1.034 125 K CB 0.452 32.986 32.500 0.056 0.000 1.292 125 K HN 0.455 nan 8.250 nan 0.000 0.521 126 I N 5.401 125.977 120.570 0.010 0.000 2.359 126 I HA 0.391 4.541 4.170 -0.034 0.000 0.294 126 I C -1.603 174.518 176.117 0.007 0.000 0.987 126 I CA -2.105 59.203 61.300 0.013 0.000 1.225 126 I CB 1.495 39.497 38.000 0.003 0.000 1.366 126 I HN 0.509 nan 8.210 nan 0.000 0.466 127 P HA 0.148 nan 4.420 nan 0.000 0.276 127 P C -1.034 176.266 177.300 -0.001 0.000 1.252 127 P CA -0.490 62.614 63.100 0.005 0.000 0.802 127 P CB 0.650 32.355 31.700 0.008 0.000 1.035 128 D N 1.255 121.653 120.400 -0.002 0.000 2.451 128 D HA 0.089 4.708 4.640 -0.034 0.000 0.254 128 D C 0.433 176.729 176.300 -0.008 0.000 1.204 128 D CA 0.686 54.683 54.000 -0.005 0.000 0.896 128 D CB 0.222 41.020 40.800 -0.004 0.000 1.136 128 D HN 0.256 nan 8.370 nan 0.000 0.499 129 I N 2.872 123.436 120.570 -0.010 0.000 2.365 129 I HA 0.162 4.312 4.170 -0.034 0.000 0.291 129 I C 0.908 177.018 176.117 -0.011 0.000 1.004 129 I CA -0.603 60.689 61.300 -0.013 0.000 1.311 129 I CB 0.977 38.968 38.000 -0.015 0.000 1.401 129 I HN -0.044 nan 8.210 nan 0.000 0.491 130 R N 5.343 125.835 120.500 -0.013 0.000 2.196 130 R HA 0.488 4.807 4.340 -0.034 0.000 0.340 130 R C -0.040 176.253 176.300 -0.011 0.000 1.043 130 R CA -0.546 55.548 56.100 -0.011 0.000 0.883 130 R CB 1.067 31.361 30.300 -0.011 0.000 1.078 130 R HN 0.735 nan 8.270 nan 0.000 0.462 131 A N 2.936 125.749 122.820 -0.010 0.000 2.561 131 A HA -0.014 4.286 4.320 -0.034 0.000 0.234 131 A C 0.428 178.006 177.584 -0.012 0.000 1.055 131 A CA 0.243 52.273 52.037 -0.011 0.000 0.756 131 A CB -0.011 18.983 19.000 -0.010 0.000 0.986 131 A HN 0.963 nan 8.150 nan 0.000 0.505 132 K N -0.067 120.326 120.400 -0.013 0.000 3.274 132 K HA -0.212 4.087 4.320 -0.034 0.000 0.305 132 K C 0.445 177.039 176.600 -0.011 0.000 1.225 132 K CA 0.979 57.258 56.287 -0.013 0.000 0.904 132 K CB -1.913 30.578 32.500 -0.015 0.000 1.227 132 K HN 0.495 nan 8.250 nan 0.000 0.453 133 V N -0.704 119.203 119.914 -0.011 0.000 3.141 133 V HA 0.023 4.123 4.120 -0.034 0.000 0.225 133 V C 0.523 176.609 176.094 -0.014 0.000 1.352 133 V CA 0.351 62.644 62.300 -0.011 0.000 1.316 133 V CB 0.534 32.350 31.823 -0.011 0.000 1.126 133 V HN 0.168 nan 8.190 nan 0.000 0.493 134 D N 1.987 122.377 120.400 -0.017 0.000 2.339 134 D HA 0.201 4.821 4.640 -0.034 0.000 0.245 134 D C -0.393 175.893 176.300 -0.023 0.000 1.115 134 D CA 0.228 54.212 54.000 -0.026 0.000 0.917 134 D CB 0.456 41.239 40.800 -0.029 0.000 1.192 134 D HN 0.242 nan 8.370 nan 0.000 0.428 135 N N 0.956 119.631 118.700 -0.043 0.000 2.501 135 N HA 0.177 4.896 4.740 -0.034 0.000 0.245 135 N C -0.744 174.737 175.510 -0.048 0.000 0.974 135 N CA -0.349 52.691 53.050 -0.016 0.000 0.941 135 N CB 1.779 40.230 38.487 -0.060 0.000 1.122 135 N HN 0.070 nan 8.380 nan 0.000 0.507 136 V N 3.723 123.639 119.914 0.002 0.000 2.498 136 V HA 0.363 4.463 4.120 -0.034 0.000 0.279 136 V C 0.619 176.721 176.094 0.015 0.000 1.048 136 V CA -0.359 61.929 62.300 -0.018 0.000 0.967 136 V CB 0.985 32.800 31.823 -0.014 0.000 0.988 136 V HN 0.459 nan 8.190 nan 0.000 0.473 137 I N 6.102 126.640 120.570 -0.055 0.000 2.390 137 I HA 0.426 4.576 4.170 -0.034 0.000 0.283 137 I C -0.359 175.746 176.117 -0.021 0.000 1.016 137 I CA -0.254 61.016 61.300 -0.050 0.000 1.151 137 I CB 1.385 39.261 38.000 -0.207 0.000 1.293 137 I HN 0.436 nan 8.210 nan 0.000 0.458 138 I N 5.912 126.492 120.570 0.017 0.000 2.312 138 I HA 0.436 4.586 4.170 -0.034 0.000 0.291 138 I C 0.513 176.641 176.117 0.018 0.000 1.031 138 I CA -0.124 61.181 61.300 0.008 0.000 1.293 138 I CB 1.211 39.212 38.000 0.003 0.000 1.403 138 I HN 0.584 nan 8.210 nan 0.000 0.484 139 A N 5.128 127.953 122.820 0.007 0.000 2.324 139 A HA 0.740 5.040 4.320 -0.034 0.000 0.330 139 A C -0.909 176.678 177.584 0.005 0.000 1.165 139 A CA -0.306 51.737 52.037 0.011 0.000 0.813 139 A CB 1.189 20.192 19.000 0.006 0.000 1.197 139 A HN 0.664 nan 8.150 nan 0.000 0.484 140 D N 1.919 122.324 120.400 0.009 0.000 2.301 140 D HA 0.280 4.899 4.640 -0.034 0.000 0.187 140 D C -2.440 173.864 176.300 0.007 0.000 1.264 140 D CA -0.574 53.424 54.000 -0.002 0.000 0.849 140 D CB 1.654 42.450 40.800 -0.008 0.000 1.828 140 D HN 0.064 nan 8.370 nan 0.000 0.526 141 P HA -0.115 nan 4.420 nan 0.000 0.218 141 P C 0.070 177.383 177.300 0.022 0.000 1.152 141 P CA 1.683 64.789 63.100 0.009 0.000 0.857 141 P CB 0.079 31.785 31.700 0.011 0.000 0.787 142 M N -2.936 116.672 119.600 0.015 0.000 2.378 142 M HA 0.457 4.917 4.480 -0.034 0.000 0.289 142 M C -1.242 175.061 176.300 0.005 0.000 1.136 142 M CA -0.812 54.498 55.300 0.018 0.000 0.917 142 M CB 2.517 35.130 32.600 0.021 0.000 1.669 142 M HN -0.385 nan 8.290 nan 0.000 0.461 143 I N 2.581 123.162 120.570 0.018 0.000 2.359 143 I HA 0.558 4.708 4.170 -0.034 0.000 0.284 143 I C 0.543 176.676 176.117 0.026 0.000 1.018 143 I CA -0.342 60.969 61.300 0.018 0.000 1.173 143 I CB 1.796 39.813 38.000 0.028 0.000 1.326 143 I HN 1.049 nan 8.210 nan 0.000 0.462 144 A N 4.189 127.018 122.820 0.015 0.000 2.070 144 A HA 0.024 4.324 4.320 -0.034 0.000 0.221 144 A C 1.881 179.534 177.584 0.115 0.000 1.603 144 A CA 1.241 53.299 52.037 0.034 0.000 0.639 144 A CB -0.584 18.395 19.000 -0.035 0.000 1.235 144 A HN 0.620 nan 8.150 nan 0.000 0.518 145 T N -4.164 110.459 114.554 0.114 0.000 3.086 145 T HA 0.460 4.790 4.350 -0.034 0.000 0.250 145 T C 1.009 175.807 174.700 0.164 0.000 1.074 145 T CA 1.178 63.427 62.100 0.249 0.000 0.988 145 T CB 0.485 69.459 68.868 0.176 0.000 0.988 145 T HN 1.980 nan 8.240 nan 0.000 0.530 146 A N 0.499 123.361 122.820 0.071 0.000 3.383 146 A HA -0.264 4.036 4.320 -0.034 0.000 0.264 146 A C 1.951 179.557 177.584 0.036 0.000 1.154 146 A CA 1.404 53.461 52.037 0.032 0.000 1.179 146 A CB -2.670 16.327 19.000 -0.006 0.000 1.133 146 A HN 0.597 nan 8.150 nan 0.000 0.933 147 S N -0.446 115.283 115.700 0.048 0.000 2.401 147 S HA -0.293 4.157 4.470 -0.034 0.000 0.236 147 S C 1.941 176.552 174.600 0.019 0.000 1.058 147 S CA 2.493 60.717 58.200 0.039 0.000 1.151 147 S CB -0.773 62.444 63.200 0.029 0.000 1.049 147 S HN 0.949 nan 8.310 nan 0.000 0.432 148 T N 1.988 116.540 114.554 -0.004 0.000 2.652 148 T HA -0.146 4.184 4.350 -0.034 0.000 0.267 148 T C 1.854 176.545 174.700 -0.016 0.000 1.039 148 T CA 1.764 63.850 62.100 -0.024 0.000 1.153 148 T CB -0.408 68.434 68.868 -0.044 0.000 0.863 148 T HN 0.196 nan 8.240 nan 0.000 0.428 149 M N 1.123 120.720 119.600 -0.006 0.000 2.082 149 M HA -0.013 4.446 4.480 -0.034 0.000 0.258 149 M C 2.020 178.321 176.300 0.000 0.000 1.071 149 M CA 1.578 56.875 55.300 -0.005 0.000 1.103 149 M CB -0.986 31.618 32.600 0.007 0.000 1.307 149 M HN 0.195 nan 8.290 nan 0.000 0.409 150 L N -0.668 120.579 121.223 0.040 0.000 2.079 150 L HA -0.258 4.062 4.340 -0.034 0.000 0.210 150 L C 2.415 179.328 176.870 0.072 0.000 1.081 150 L CA 1.568 56.467 54.840 0.099 0.000 0.752 150 L CB -0.896 41.240 42.059 0.128 0.000 0.896 150 L HN 0.302 nan 8.230 nan 0.000 0.433 151 K N 0.154 120.578 120.400 0.039 0.000 2.103 151 K HA -0.142 4.158 4.320 -0.034 0.000 0.207 151 K C 1.791 178.394 176.600 0.005 0.000 1.048 151 K CA 1.439 57.742 56.287 0.028 0.000 0.930 151 K CB -0.234 32.273 32.500 0.012 0.000 0.716 151 K HN 0.069 nan 8.250 nan 0.000 0.444 152 V N 0.790 120.692 119.914 -0.019 0.000 2.407 152 V HA -0.143 3.957 4.120 -0.034 0.000 0.245 152 V C 2.195 178.250 176.094 -0.065 0.000 1.041 152 V CA 1.403 63.680 62.300 -0.038 0.000 1.040 152 V CB -0.375 31.421 31.823 -0.044 0.000 0.671 152 V HN 0.276 nan 8.190 nan 0.000 0.455 153 L N 0.038 121.193 121.223 -0.112 0.000 2.127 153 L HA -0.238 4.082 4.340 -0.034 0.000 0.211 153 L C 2.554 179.318 176.870 -0.176 0.000 1.089 153 L CA 1.781 56.465 54.840 -0.261 0.000 0.757 153 L CB -0.495 41.226 42.059 -0.564 0.000 0.899 153 L HN 0.449 nan 8.230 nan 0.000 0.434 154 E N -0.122 120.064 120.200 -0.023 0.000 2.110 154 E HA -0.231 4.099 4.350 -0.034 0.000 0.193 154 E C 2.059 178.671 176.600 0.019 0.000 0.988 154 E CA 1.024 57.460 56.400 0.059 0.000 0.804 154 E CB 0.218 29.965 29.700 0.078 0.000 0.745 154 E HN 0.399 nan 8.360 nan 0.000 0.458 155 E N -0.030 120.166 120.200 -0.007 0.000 2.046 155 E HA -0.117 4.213 4.350 -0.034 0.000 0.190 155 E C 2.271 178.858 176.600 -0.022 0.000 0.982 155 E CA 0.770 57.164 56.400 -0.010 0.000 0.800 155 E CB -0.108 29.584 29.700 -0.014 0.000 0.756 155 E HN 0.168 nan 8.360 nan 0.000 0.449 156 V N 1.156 121.042 119.914 -0.045 0.000 2.261 156 V HA -0.222 3.878 4.120 -0.034 0.000 0.246 156 V C 2.631 178.698 176.094 -0.044 0.000 1.047 156 V CA 1.242 63.512 62.300 -0.050 0.000 1.015 156 V CB -0.623 31.158 31.823 -0.071 0.000 0.642 156 V HN 0.040 nan 8.190 nan 0.000 0.446 157 V N 0.010 119.887 119.914 -0.062 0.000 2.233 157 V HA -0.444 3.656 4.120 -0.034 0.000 0.252 157 V C 2.480 178.579 176.094 0.007 0.000 1.063 157 V CA 2.698 64.986 62.300 -0.020 0.000 1.032 157 V CB -0.838 31.008 31.823 0.037 0.000 0.645 157 V HN 0.569 nan 8.190 nan 0.000 0.446 158 K N -0.026 120.383 120.400 0.015 0.000 2.184 158 K HA -0.279 4.021 4.320 -0.034 0.000 0.210 158 K C 1.837 178.439 176.600 0.004 0.000 1.048 158 K CA 1.807 58.102 56.287 0.014 0.000 0.931 158 K CB -0.466 32.041 32.500 0.012 0.000 0.718 158 K HN 0.575 nan 8.250 nan 0.000 0.465 159 A N 1.267 124.085 122.820 -0.004 0.000 2.259 159 A HA -0.057 4.243 4.320 -0.034 0.000 0.208 159 A C 0.203 177.782 177.584 -0.008 0.000 1.201 159 A CA 0.029 52.062 52.037 -0.007 0.000 0.824 159 A CB -0.775 18.219 19.000 -0.010 0.000 0.838 159 A HN 0.592 nan 8.150 nan 0.000 0.485 160 N N 0.036 118.733 118.700 -0.006 0.000 2.676 160 N HA -0.129 4.590 4.740 -0.034 0.000 0.290 160 N C -2.565 172.939 175.510 -0.011 0.000 1.109 160 N CA 0.243 53.288 53.050 -0.008 0.000 0.779 160 N CB -0.018 38.464 38.487 -0.010 0.000 0.947 160 N HN 0.300 nan 8.380 nan 0.000 0.566 161 P HA 0.084 nan 4.420 nan 0.000 0.282 161 P C 0.285 177.582 177.300 -0.005 0.000 1.259 161 P CA -0.455 62.639 63.100 -0.009 0.000 0.826 161 P CB 1.248 32.942 31.700 -0.010 0.000 1.064 162 K N 1.647 122.045 120.400 -0.004 0.000 2.074 162 K HA -0.166 4.134 4.320 -0.034 0.000 0.209 162 K C 0.876 177.485 176.600 0.013 0.000 1.048 162 K CA 1.470 57.757 56.287 0.000 0.000 0.926 162 K CB 0.085 32.585 32.500 -0.000 0.000 0.713 162 K HN 0.585 nan 8.250 nan 0.000 0.444 163 R N -1.339 119.170 120.500 0.015 0.000 2.728 163 R HA 0.366 4.686 4.340 -0.034 0.000 0.274 163 R C -1.561 174.744 176.300 0.009 0.000 1.032 163 R CA -0.868 55.244 56.100 0.020 0.000 0.866 163 R CB 0.642 30.935 30.300 -0.011 0.000 1.263 163 R HN -0.034 nan 8.270 nan 0.000 0.475 164 I N 1.725 122.296 120.570 0.001 0.000 2.465 164 I HA 0.451 4.601 4.170 -0.034 0.000 0.291 164 I C -1.168 174.948 176.117 -0.001 0.000 1.014 164 I CA -1.035 60.280 61.300 0.024 0.000 1.093 164 I CB 1.800 39.802 38.000 0.003 0.000 1.267 164 I HN 0.512 nan 8.210 nan 0.000 0.431 165 Y N 5.521 125.843 120.300 0.036 0.000 2.549 165 Y HA 0.658 5.190 4.550 -0.030 0.000 0.339 165 Y C -0.112 175.828 175.900 0.065 0.000 1.053 165 Y CA -0.774 57.379 58.100 0.087 0.000 1.105 165 Y CB 2.021 40.439 38.460 -0.070 0.000 1.258 165 Y HN 0.286 nan 8.280 nan 0.000 0.478 166 I N 2.278 123.032 120.570 0.306 0.000 2.533 166 I HA 0.456 4.605 4.170 -0.034 0.000 0.290 166 I C -1.415 174.836 176.117 0.224 0.000 1.056 166 I CA -1.002 60.413 61.300 0.191 0.000 1.057 166 I CB 1.904 39.995 38.000 0.152 0.000 1.240 166 I HN 0.203 nan 8.210 nan 0.000 0.423 167 V N 4.820 124.813 119.914 0.132 0.000 2.409 167 V HA 0.624 4.723 4.120 -0.034 0.000 0.291 167 V C -0.129 176.020 176.094 0.091 0.000 1.020 167 V CA -0.415 61.956 62.300 0.118 0.000 0.848 167 V CB 1.380 33.224 31.823 0.035 0.000 0.990 167 V HN 0.869 nan 8.190 nan 0.000 0.430 168 S N 4.505 120.272 115.700 0.112 0.000 2.618 168 S HA 0.697 5.147 4.470 -0.034 0.000 0.277 168 S C 0.133 174.776 174.600 0.071 0.000 1.138 168 S CA -0.842 57.402 58.200 0.074 0.000 0.844 168 S CB 2.178 65.421 63.200 0.072 0.000 1.127 168 S HN 0.242 nan 8.310 nan 0.000 0.474 169 I N 0.252 120.849 120.570 0.044 0.000 2.681 169 I HA 0.380 4.530 4.170 -0.034 0.000 0.247 169 I C 0.564 176.708 176.117 0.044 0.000 1.091 169 I CA 0.744 62.064 61.300 0.033 0.000 1.442 169 I CB -0.618 37.382 38.000 -0.001 0.000 1.219 169 I HN 0.583 nan 8.210 nan 0.000 0.451 170 I N 0.315 120.912 120.570 0.044 0.000 2.530 170 I HA 0.293 4.443 4.170 -0.034 0.000 0.297 170 I C -0.595 175.551 176.117 0.048 0.000 1.011 170 I CA -0.114 61.215 61.300 0.048 0.000 1.107 170 I CB 2.034 40.065 38.000 0.052 0.000 1.285 170 I HN -0.037 nan 8.210 nan 0.000 0.436 171 S N 2.814 118.543 115.700 0.048 0.000 2.548 171 S HA 0.371 4.821 4.470 -0.034 0.000 0.276 171 S C -0.464 174.165 174.600 0.048 0.000 1.129 171 S CA -0.816 57.412 58.200 0.047 0.000 0.931 171 S CB 1.916 65.144 63.200 0.046 0.000 1.068 171 S HN 0.723 nan 8.310 nan 0.000 0.480 172 S N 1.193 116.928 115.700 0.059 0.000 2.592 172 S HA 0.308 4.758 4.470 -0.034 0.000 0.271 172 S C 1.094 175.737 174.600 0.071 0.000 1.326 172 S CA -0.280 57.965 58.200 0.076 0.000 1.024 172 S CB 0.945 64.212 63.200 0.112 0.000 0.921 172 S HN 0.763 nan 8.310 nan 0.000 0.527 173 E N 1.248 121.492 120.200 0.073 0.000 2.049 173 E HA -0.253 4.076 4.350 -0.034 0.000 0.198 173 E C 1.654 178.293 176.600 0.064 0.000 1.007 173 E CA 2.033 58.466 56.400 0.056 0.000 0.809 173 E CB -0.751 28.985 29.700 0.060 0.000 0.749 173 E HN 0.838 nan 8.360 nan 0.000 0.450 174 Y N 0.342 120.643 120.300 0.002 0.000 2.102 174 Y HA -0.236 4.294 4.550 -0.033 0.000 0.280 174 Y C 2.132 178.034 175.900 0.004 0.000 1.178 174 Y CA 2.484 60.584 58.100 0.001 0.000 1.146 174 Y CB -0.942 37.519 38.460 0.002 0.000 0.968 174 Y HN 0.138 nan 8.280 nan 0.000 0.504 175 G N -0.714 108.047 108.800 -0.066 0.000 2.433 175 G HA2 -0.232 3.708 3.960 -0.034 0.000 0.216 175 G HA3 -0.232 3.708 3.960 -0.034 0.000 0.216 175 G C 1.798 176.625 174.900 -0.122 0.000 1.186 175 G CA 1.527 46.550 45.100 -0.129 0.000 0.779 175 G HN 0.371 nan 8.290 nan 0.000 0.543 176 V N 1.862 121.742 119.914 -0.057 0.000 2.278 176 V HA -0.312 3.788 4.120 -0.034 0.000 0.251 176 V C 2.691 178.737 176.094 -0.079 0.000 1.062 176 V CA 2.216 64.490 62.300 -0.044 0.000 1.038 176 V CB -0.524 31.285 31.823 -0.024 0.000 0.646 176 V HN 0.570 nan 8.190 nan 0.000 0.447 177 N N 0.317 118.950 118.700 -0.112 0.000 2.188 177 N HA -0.216 4.504 4.740 -0.034 0.000 0.184 177 N C 1.911 177.317 175.510 -0.174 0.000 1.018 177 N CA 1.688 54.661 53.050 -0.129 0.000 0.858 177 N CB -0.038 38.380 38.487 -0.115 0.000 0.989 177 N HN 0.426 nan 8.380 nan 0.000 0.426 178 K N 0.695 120.926 120.400 -0.281 0.000 2.280 178 K HA 0.056 4.356 4.320 -0.034 0.000 0.202 178 K C 1.838 178.356 176.600 -0.138 0.000 1.047 178 K CA 0.806 56.909 56.287 -0.306 0.000 0.942 178 K CB 0.027 32.202 32.500 -0.541 0.000 0.739 178 K HN 0.301 nan 8.250 nan 0.000 0.457 179 I N -0.794 119.730 120.570 -0.076 0.000 2.729 179 I HA -0.072 4.078 4.170 -0.034 0.000 0.256 179 I C 1.522 177.667 176.117 0.047 0.000 1.115 179 I CA 0.265 61.587 61.300 0.037 0.000 1.446 179 I CB 0.025 38.054 38.000 0.049 0.000 1.176 179 I HN -0.017 nan 8.210 nan 0.000 0.446 180 L N 0.951 122.164 121.223 -0.018 0.000 2.456 180 L HA -0.098 4.221 4.340 -0.034 0.000 0.224 180 L C 2.557 179.373 176.870 -0.090 0.000 1.148 180 L CA 0.950 55.763 54.840 -0.046 0.000 0.825 180 L CB -0.492 41.522 42.059 -0.075 0.000 0.937 180 L HN 0.365 nan 8.230 nan 0.000 0.450 181 S N -0.511 115.132 115.700 -0.095 0.000 2.387 181 S HA -0.154 4.296 4.470 -0.034 0.000 0.221 181 S C 1.977 176.487 174.600 -0.149 0.000 1.041 181 S CA 0.348 58.476 58.200 -0.121 0.000 0.959 181 S CB -0.121 63.009 63.200 -0.117 0.000 0.843 181 S HN 0.307 nan 8.310 nan 0.000 0.488 182 K N 0.027 120.321 120.400 -0.178 0.000 2.228 182 K HA 0.049 4.349 4.320 -0.034 0.000 0.202 182 K C -0.631 175.584 176.600 -0.642 0.000 1.051 182 K CA 0.656 56.718 56.287 -0.376 0.000 0.960 182 K CB 0.069 32.346 32.500 -0.372 0.000 0.743 182 K HN 0.545 nan 8.250 nan 0.000 0.458 183 Y N 0.266 120.559 120.300 -0.013 0.000 2.609 183 Y HA 0.235 4.766 4.550 -0.033 0.000 0.350 183 Y C -2.024 173.860 175.900 -0.027 0.000 1.050 183 Y CA -1.997 56.120 58.100 0.029 0.000 1.290 183 Y CB 1.787 40.270 38.460 0.039 0.000 1.094 183 Y HN 0.043 nan 8.280 nan 0.000 0.583 184 P HA -0.126 nan 4.420 nan 0.000 0.219 184 P C 0.549 177.635 177.300 -0.357 0.000 1.150 184 P CA 1.283 64.210 63.100 -0.288 0.000 0.814 184 P CB 0.149 31.526 31.700 -0.540 0.000 0.787 185 F N -0.303 119.635 119.950 -0.020 0.000 2.696 185 F HA 0.281 4.788 4.527 -0.034 0.000 0.296 185 F C 1.325 177.067 175.800 -0.096 0.000 1.181 185 F CA -0.345 57.611 58.000 -0.073 0.000 1.411 185 F CB -0.788 38.195 39.000 -0.029 0.000 1.014 185 F HN -0.168 nan 8.300 nan 0.000 0.512 186 I N -0.448 120.151 120.570 0.049 0.000 2.428 186 I HA 0.165 4.315 4.170 -0.034 0.000 0.296 186 I C -0.599 175.490 176.117 -0.046 0.000 0.985 186 I CA -0.856 60.473 61.300 0.048 0.000 1.260 186 I CB 1.298 39.352 38.000 0.092 0.000 1.389 186 I HN -0.025 nan 8.210 nan 0.000 0.484 187 Y N 6.814 127.082 120.300 -0.053 0.000 2.595 187 Y HA 0.311 4.842 4.550 -0.031 0.000 0.347 187 Y C -0.002 176.028 175.900 0.216 0.000 1.025 187 Y CA -0.272 57.845 58.100 0.029 0.000 1.295 187 Y CB 0.662 38.943 38.460 -0.299 0.000 1.147 187 Y HN 0.331 nan 8.280 nan 0.000 0.515 188 L N 5.116 126.515 121.223 0.295 0.000 2.255 188 L HA 0.468 4.788 4.340 -0.034 0.000 0.289 188 L C -1.367 175.670 176.870 0.279 0.000 1.046 188 L CA -0.420 54.584 54.840 0.274 0.000 0.816 188 L CB 0.177 42.315 42.059 0.133 0.000 1.197 188 L HN 0.410 nan 8.230 nan 0.000 0.427 189 F N 3.172 123.249 119.950 0.211 0.000 2.422 189 F HA 0.635 5.143 4.527 -0.032 0.000 0.333 189 F C 0.512 176.391 175.800 0.132 0.000 1.095 189 F CA -0.246 57.873 58.000 0.199 0.000 1.038 189 F CB 2.128 41.225 39.000 0.161 0.000 1.156 189 F HN 0.320 nan 8.300 nan 0.000 0.483 190 T N 1.544 116.253 114.554 0.258 0.000 2.830 190 T HA 0.363 4.693 4.350 -0.034 0.000 0.322 190 T C 0.010 174.790 174.700 0.132 0.000 1.501 190 T CA -0.499 61.700 62.100 0.164 0.000 1.036 190 T CB 1.268 70.201 68.868 0.109 0.000 1.379 190 T HN 0.212 nan 8.240 nan 0.000 0.493 191 V N 1.505 121.478 119.914 0.098 0.000 2.599 191 V HA 0.565 4.664 4.120 -0.034 0.000 0.245 191 V C 1.078 177.207 176.094 0.058 0.000 1.046 191 V CA 1.374 63.722 62.300 0.079 0.000 1.065 191 V CB -0.020 31.838 31.823 0.059 0.000 0.703 191 V HN 0.991 nan 8.190 nan 0.000 0.464 192 A N -0.506 122.345 122.820 0.051 0.000 2.539 192 A HA 0.775 5.075 4.320 -0.034 0.000 0.296 192 A C -1.179 176.429 177.584 0.039 0.000 1.073 192 A CA -0.429 51.632 52.037 0.040 0.000 0.700 192 A CB 1.501 20.523 19.000 0.035 0.000 1.296 192 A HN 0.149 nan 8.150 nan 0.000 0.405 193 I N 2.275 122.864 120.570 0.032 0.000 2.405 193 I HA 0.223 4.373 4.170 -0.034 0.000 0.280 193 I C -1.010 175.127 176.117 0.032 0.000 1.027 193 I CA -0.583 60.736 61.300 0.031 0.000 1.161 193 I CB 1.371 39.383 38.000 0.021 0.000 1.300 193 I HN 0.524 nan 8.210 nan 0.000 0.463 194 D N 8.953 129.377 120.400 0.039 0.000 2.350 194 D HA 0.133 4.753 4.640 -0.034 0.000 0.249 194 D C -1.139 175.185 176.300 0.041 0.000 1.119 194 D CA -1.655 52.369 54.000 0.039 0.000 0.886 194 D CB 1.158 41.984 40.800 0.045 0.000 1.195 194 D HN 0.258 nan 8.370 nan 0.000 0.437 195 P HA -0.201 nan 4.420 nan 0.000 0.209 195 P C 0.020 177.346 177.300 0.044 0.000 1.167 195 P CA 1.646 64.767 63.100 0.034 0.000 0.941 195 P CB 0.302 32.017 31.700 0.025 0.000 0.787 196 E N -1.019 119.204 120.200 0.038 0.000 2.359 196 E HA 0.599 4.929 4.350 -0.034 0.000 0.266 196 E C -0.516 176.107 176.600 0.037 0.000 0.920 196 E CA -1.128 55.293 56.400 0.035 0.000 0.788 196 E CB 1.574 31.284 29.700 0.017 0.000 1.279 196 E HN 0.018 nan 8.360 nan 0.000 0.438 197 L N 1.699 122.935 121.223 0.023 0.000 2.344 197 L HA 0.352 4.671 4.340 -0.034 0.000 0.272 197 L C 0.509 177.389 176.870 0.017 0.000 1.035 197 L CA -1.060 53.796 54.840 0.026 0.000 0.807 197 L CB 0.912 42.971 42.059 0.000 0.000 1.237 197 L HN 0.650 nan 8.230 nan 0.000 0.442 198 N N 0.705 119.434 118.700 0.048 0.000 2.495 198 N HA 0.130 4.850 4.740 -0.034 0.000 0.294 198 N C 0.388 175.916 175.510 0.030 0.000 1.276 198 N CA -0.537 52.536 53.050 0.039 0.000 0.973 198 N CB 0.136 38.657 38.487 0.056 0.000 1.143 198 N HN 0.475 nan 8.380 nan 0.000 0.589 199 N N 0.096 118.810 118.700 0.024 0.000 2.137 199 N HA -0.167 4.552 4.740 -0.034 0.000 0.190 199 N C 0.097 175.628 175.510 0.036 0.000 1.017 199 N CA 1.451 54.511 53.050 0.017 0.000 0.859 199 N CB -0.158 38.336 38.487 0.010 0.000 1.002 199 N HN 0.618 nan 8.380 nan 0.000 0.428 200 K N 0.340 120.787 120.400 0.078 0.000 2.675 200 K HA 0.272 4.572 4.320 -0.034 0.000 0.213 200 K C 0.709 177.400 176.600 0.152 0.000 1.074 200 K CA 0.070 56.431 56.287 0.123 0.000 1.172 200 K CB 0.344 32.944 32.500 0.167 0.000 0.927 200 K HN 0.147 nan 8.250 nan 0.000 0.471 201 G N 0.838 109.681 108.800 0.072 0.000 2.180 201 G HA2 -0.332 3.608 3.960 -0.034 0.000 0.263 201 G HA3 -0.332 3.608 3.960 -0.034 0.000 0.263 201 G C -0.285 174.602 174.900 -0.021 0.000 0.989 201 G CA 0.278 45.383 45.100 0.008 0.000 0.692 201 G HN 0.392 nan 8.290 nan 0.000 0.526 202 Y N -0.169 120.129 120.300 -0.003 0.000 2.301 202 Y HA 0.570 5.099 4.550 -0.034 0.000 0.325 202 Y C 1.469 177.374 175.900 0.008 0.000 1.203 202 Y CA -0.758 57.344 58.100 0.003 0.000 1.255 202 Y CB 0.701 39.159 38.460 -0.004 0.000 1.232 202 Y HN 0.151 nan 8.280 nan 0.000 0.501 203 I N 4.642 125.305 120.570 0.155 0.000 2.529 203 I HA 0.116 4.266 4.170 -0.034 0.000 0.284 203 I C -0.640 175.544 176.117 0.111 0.000 1.082 203 I CA 0.110 61.474 61.300 0.106 0.000 1.406 203 I CB 0.282 38.330 38.000 0.080 0.000 1.405 203 I HN 0.283 nan 8.210 nan 0.000 0.548 204 L N 7.776 129.043 121.223 0.074 0.000 2.362 204 L HA 0.355 4.675 4.340 -0.034 0.000 0.275 204 L C -1.806 175.088 176.870 0.041 0.000 0.998 204 L CA -1.452 53.420 54.840 0.053 0.000 0.820 204 L CB 2.019 44.102 42.059 0.039 0.000 1.270 204 L HN 0.312 nan 8.230 nan 0.000 0.415 205 P HA -0.062 nan 4.420 nan 0.000 0.216 205 P C 0.692 178.018 177.300 0.044 0.000 1.153 205 P CA 1.162 64.278 63.100 0.028 0.000 0.848 205 P CB 0.219 31.930 31.700 0.018 0.000 0.787 206 G N -0.516 108.319 108.800 0.058 0.000 2.632 206 G HA2 -0.070 3.870 3.960 -0.034 0.000 0.224 206 G HA3 -0.070 3.870 3.960 -0.034 0.000 0.224 206 G C -0.384 174.566 174.900 0.083 0.000 1.341 206 G CA -0.067 45.084 45.100 0.084 0.000 0.880 206 G HN 0.377 nan 8.290 nan 0.000 0.566 207 L N -2.731 118.563 121.223 0.117 0.000 3.519 207 L HA 0.712 5.032 4.340 -0.034 0.000 0.323 207 L C 1.132 178.085 176.870 0.139 0.000 1.289 207 L CA 0.759 55.686 54.840 0.146 0.000 1.039 207 L CB 0.252 42.434 42.059 0.203 0.000 1.438 207 L HN 2.822 nan 8.230 nan 0.000 0.619 208 G N 0.626 109.487 108.800 0.103 0.000 2.615 208 G HA2 -0.201 3.738 3.960 -0.034 0.000 0.218 208 G HA3 -0.201 3.738 3.960 -0.034 0.000 0.218 208 G C -0.970 174.029 174.900 0.164 0.000 1.339 208 G CA 0.025 45.157 45.100 0.053 0.000 0.884 208 G HN 0.496 nan 8.290 nan 0.000 0.559 209 D N 0.898 121.369 120.400 0.119 0.000 2.422 209 D HA 0.641 5.261 4.640 -0.034 0.000 0.227 209 D C 1.452 177.753 176.300 0.002 0.000 1.190 209 D CA 1.071 55.174 54.000 0.172 0.000 0.905 209 D CB 0.634 41.544 40.800 0.184 0.000 1.034 209 D HN 1.021 nan 8.370 nan 0.000 0.507 210 A N 3.443 126.306 122.820 0.072 0.000 1.986 210 A HA -0.119 4.181 4.320 -0.034 0.000 0.220 210 A C 2.084 179.654 177.584 -0.025 0.000 1.171 210 A CA 1.916 54.038 52.037 0.141 0.000 0.640 210 A CB -0.899 18.233 19.000 0.219 0.000 0.811 210 A HN 0.633 nan 8.150 nan 0.000 0.451 211 G N -0.440 108.303 108.800 -0.094 0.000 2.433 211 G HA2 -0.246 3.694 3.960 -0.034 0.000 0.216 211 G HA3 -0.246 3.694 3.960 -0.034 0.000 0.216 211 G C 1.262 176.057 174.900 -0.176 0.000 1.186 211 G CA 1.138 46.108 45.100 -0.216 0.000 0.779 211 G HN 0.467 nan 8.290 nan 0.000 0.543 212 D N 0.282 120.622 120.400 -0.100 0.000 2.097 212 D HA -0.060 4.560 4.640 -0.034 0.000 0.195 212 D C 2.747 178.968 176.300 -0.131 0.000 0.989 212 D CA 0.478 54.434 54.000 -0.073 0.000 0.827 212 D CB -0.140 40.627 40.800 -0.056 0.000 0.966 212 D HN 0.054 nan 8.370 nan 0.000 0.456 213 R N 0.760 121.079 120.500 -0.301 0.000 2.103 213 R HA -0.106 4.214 4.340 -0.034 0.000 0.242 213 R C 2.063 178.174 176.300 -0.315 0.000 1.142 213 R CA 1.266 57.020 56.100 -0.576 0.000 0.960 213 R CB -0.683 28.691 30.300 -1.543 0.000 0.858 213 R HN 0.157 nan 8.270 nan 0.000 0.439 214 A N -0.838 121.939 122.820 -0.072 0.000 2.030 214 A HA 0.135 4.435 4.320 -0.034 0.000 0.215 214 A C 1.821 179.700 177.584 0.491 0.000 1.164 214 A CA 0.377 52.576 52.037 0.270 0.000 0.697 214 A CB -0.083 19.119 19.000 0.337 0.000 0.827 214 A HN 0.266 nan 8.150 nan 0.000 0.457 215 F N -0.970 118.994 119.950 0.023 0.000 2.653 215 F HA 0.370 4.876 4.527 -0.035 0.000 0.288 215 F C 1.540 177.338 175.800 -0.003 0.000 1.121 215 F CA 0.139 58.148 58.000 0.015 0.000 1.384 215 F CB 0.479 39.488 39.000 0.015 0.000 1.115 215 F HN 0.440 nan 8.300 nan 0.000 0.599 216 G N 0.000 108.903 108.800 0.172 0.000 5.446 216 G HA2 0.000 3.940 3.960 -0.034 0.000 0.244 216 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 216 G CA 0.000 45.145 45.100 0.074 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925