REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xtv_1_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 0.000 177.150 177.300 -0.250 0.000 1.155 2 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 2 P CB 0.000 31.460 31.700 -0.400 0.000 0.726 3 L N 2.453 123.471 121.223 -0.342 0.000 2.342 3 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 3 L C -1.710 174.915 176.870 -0.408 0.000 0.997 3 L CA -0.420 54.267 54.840 -0.255 0.000 0.838 3 L CB 0.624 42.577 42.059 -0.178 0.000 1.224 3 L HN 0.307 nan 8.230 nan 0.000 0.416 4 Y N 4.635 124.719 120.300 -0.360 0.000 2.491 4 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 4 Y C -0.038 175.732 175.900 -0.217 0.000 0.969 4 Y CA -0.712 57.132 58.100 -0.426 0.000 1.241 4 Y CB 1.522 39.347 38.460 -1.058 0.000 1.105 4 Y HN 0.276 nan 8.280 nan 0.000 0.503 5 V N 5.834 125.750 119.914 0.003 0.000 2.339 5 V HA 0.158 4.278 4.120 -0.000 0.000 0.261 5 V C 0.171 176.321 176.094 0.094 0.000 1.058 5 V CA -0.553 61.778 62.300 0.052 0.000 0.897 5 V CB 0.199 32.032 31.823 0.018 0.000 1.052 5 V HN 0.515 nan 8.190 nan 0.000 0.480 6 I N 5.857 126.515 120.570 0.147 0.000 2.278 6 I HA 0.188 4.358 4.170 -0.000 0.000 0.300 6 I C 0.459 176.645 176.117 0.115 0.000 1.174 6 I CA 0.168 61.563 61.300 0.158 0.000 1.347 6 I CB -0.070 38.058 38.000 0.214 0.000 1.473 6 I HN 0.648 nan 8.210 nan 0.000 0.595 7 D N 6.047 126.501 120.400 0.090 0.000 2.736 7 D HA 0.229 4.869 4.640 -0.000 0.000 0.293 7 D C -0.057 176.284 176.300 0.069 0.000 1.241 7 D CA -0.459 53.585 54.000 0.072 0.000 0.965 7 D CB 0.793 41.626 40.800 0.055 0.000 0.992 7 D HN 0.320 nan 8.370 nan 0.000 0.510 8 K N 0.843 121.290 120.400 0.078 0.000 2.095 8 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 8 K C -1.749 174.891 176.600 0.066 0.000 0.977 8 K CA -1.987 54.343 56.287 0.071 0.000 0.900 8 K CB 1.686 34.236 32.500 0.083 0.000 1.060 8 K HN -0.234 nan 8.250 nan 0.000 0.449 9 P HA -0.254 nan 4.420 nan 0.000 0.217 9 P C 1.185 178.531 177.300 0.077 0.000 1.158 9 P CA 1.180 64.315 63.100 0.059 0.000 0.887 9 P CB 0.122 31.846 31.700 0.039 0.000 0.792 10 I N -0.771 119.831 120.570 0.052 0.000 2.315 10 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 10 I C 1.965 178.136 176.117 0.089 0.000 1.117 10 I CA 2.075 63.402 61.300 0.045 0.000 1.404 10 I CB -1.172 36.827 38.000 -0.002 0.000 1.071 10 I HN 0.022 nan 8.210 nan 0.000 0.419 11 T N -1.847 112.755 114.554 0.080 0.000 2.904 11 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 11 T C 1.965 176.709 174.700 0.074 0.000 1.059 11 T CA 1.107 63.253 62.100 0.077 0.000 1.137 11 T CB -0.744 68.173 68.868 0.082 0.000 0.879 11 T HN 0.350 nan 8.240 nan 0.000 0.467 12 L N 0.269 121.540 121.223 0.079 0.000 2.217 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 12 L C 2.998 179.903 176.870 0.058 0.000 1.107 12 L CA 1.190 56.066 54.840 0.061 0.000 0.783 12 L CB -0.744 41.349 42.059 0.057 0.000 0.919 12 L HN 0.441 nan 8.230 nan 0.000 0.442 13 H N 0.946 120.019 119.070 0.005 0.000 2.357 13 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 13 H C 2.201 177.522 175.328 -0.011 0.000 1.082 13 H CA 1.601 57.648 56.048 -0.002 0.000 1.342 13 H CB 0.236 29.996 29.762 -0.004 0.000 1.389 13 H HN 0.291 nan 8.280 nan 0.000 0.511 14 I N 0.388 121.013 120.570 0.092 0.000 2.233 14 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 14 I C 2.670 178.745 176.117 -0.070 0.000 1.093 14 I CA 0.544 61.853 61.300 0.015 0.000 1.380 14 I CB -0.245 37.773 38.000 0.031 0.000 1.067 14 I HN 0.180 nan 8.210 nan 0.000 0.413 15 L N 0.698 121.899 121.223 -0.038 0.000 2.129 15 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 15 L C 2.350 179.192 176.870 -0.047 0.000 1.087 15 L CA 2.074 56.891 54.840 -0.039 0.000 0.757 15 L CB -0.879 41.180 42.059 -0.001 0.000 0.896 15 L HN 0.174 nan 8.230 nan 0.000 0.434 16 T N -0.976 113.532 114.554 -0.077 0.000 2.951 16 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 16 T C 1.755 176.404 174.700 -0.085 0.000 1.073 16 T CA 1.021 63.072 62.100 -0.081 0.000 1.134 16 T CB -0.069 68.724 68.868 -0.124 0.000 0.884 16 T HN 0.433 nan 8.240 nan 0.000 0.479 17 Q N 0.890 120.616 119.800 -0.123 0.000 2.096 17 Q HA 0.152 4.492 4.340 -0.000 0.000 0.197 17 Q C 2.483 178.473 176.000 -0.017 0.000 0.964 17 Q CA 0.807 56.561 55.803 -0.081 0.000 0.838 17 Q CB -0.550 28.127 28.738 -0.102 0.000 0.906 17 Q HN 0.479 nan 8.270 nan 0.000 0.444 18 L N 0.327 121.504 121.223 -0.078 0.000 2.017 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 18 L C 2.720 179.691 176.870 0.169 0.000 1.073 18 L CA 1.222 56.024 54.840 -0.064 0.000 0.745 18 L CB -0.501 41.407 42.059 -0.252 0.000 0.894 18 L HN 0.142 nan 8.230 nan 0.000 0.432 19 R N -0.071 120.483 120.500 0.089 0.000 2.091 19 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 19 R C 0.819 177.189 176.300 0.117 0.000 1.136 19 R CA 0.702 56.865 56.100 0.105 0.000 0.959 19 R CB -0.506 29.830 30.300 0.061 0.000 0.856 19 R HN 0.322 nan 8.270 nan 0.000 0.437 20 D N 1.658 122.121 120.400 0.104 0.000 2.472 20 D HA -0.087 4.553 4.640 -0.000 0.000 0.248 20 D C 0.766 177.170 176.300 0.173 0.000 1.174 20 D CA 0.406 54.487 54.000 0.135 0.000 0.883 20 D CB 0.870 41.734 40.800 0.106 0.000 1.149 20 D HN 0.259 nan 8.370 nan 0.000 0.488 21 K N 3.351 123.855 120.400 0.173 0.000 2.283 21 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 21 K C 1.082 177.707 176.600 0.042 0.000 1.048 21 K CA 0.916 57.246 56.287 0.071 0.000 0.948 21 K CB -0.225 32.264 32.500 -0.019 0.000 0.742 21 K HN 0.389 nan 8.250 nan 0.000 0.458 22 Y N 2.472 122.787 120.300 0.024 0.000 2.553 22 Y HA 0.056 4.606 4.550 -0.000 0.000 0.303 22 Y C 0.320 176.238 175.900 0.030 0.000 1.194 22 Y CA 0.201 58.313 58.100 0.020 0.000 1.305 22 Y CB -0.153 38.316 38.460 0.014 0.000 1.045 22 Y HN -0.072 nan 8.280 nan 0.000 0.514 23 T N 1.688 116.348 114.554 0.178 0.000 2.749 23 T HA 0.174 4.524 4.350 -0.000 0.000 0.295 23 T C -0.113 174.656 174.700 0.115 0.000 0.936 23 T CA -0.896 61.295 62.100 0.152 0.000 1.060 23 T CB 0.270 69.251 68.868 0.188 0.000 0.904 23 T HN 0.249 nan 8.240 nan 0.000 0.500 24 D N 1.746 122.200 120.400 0.090 0.000 2.358 24 D HA 0.108 4.748 4.640 -0.000 0.000 0.244 24 D C 1.411 177.753 176.300 0.070 0.000 1.163 24 D CA -0.689 53.341 54.000 0.050 0.000 0.945 24 D CB 0.649 41.476 40.800 0.044 0.000 1.152 24 D HN 0.568 nan 8.370 nan 0.000 0.451 25 Q N 0.149 119.956 119.800 0.011 0.000 2.226 25 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 25 Q C 1.725 177.768 176.000 0.072 0.000 0.975 25 Q CA 1.174 56.978 55.803 0.001 0.000 0.866 25 Q CB -0.414 28.277 28.738 -0.079 0.000 0.915 25 Q HN 0.650 nan 8.270 nan 0.000 0.440 26 I N 1.045 121.654 120.570 0.065 0.000 2.163 26 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 26 I C 1.684 177.846 176.117 0.074 0.000 1.081 26 I CA 1.045 62.384 61.300 0.065 0.000 1.353 26 I CB -0.369 37.662 38.000 0.051 0.000 1.054 26 I HN 0.308 nan 8.210 nan 0.000 0.407 27 N N 0.576 119.325 118.700 0.082 0.000 2.270 27 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 27 N C 1.715 177.269 175.510 0.073 0.000 1.016 27 N CA 1.053 54.144 53.050 0.068 0.000 0.870 27 N CB -0.397 38.130 38.487 0.066 0.000 0.979 27 N HN 0.250 nan 8.380 nan 0.000 0.431 28 F N 2.125 122.059 119.950 -0.026 0.000 2.075 28 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 28 F C 2.396 178.166 175.800 -0.050 0.000 1.113 28 F CA 1.384 59.358 58.000 -0.044 0.000 1.218 28 F CB 0.033 38.987 39.000 -0.076 0.000 0.984 28 F HN -0.116 nan 8.300 nan 0.000 0.472 29 R N 0.313 120.926 120.500 0.188 0.000 2.120 29 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 29 R C 2.369 178.677 176.300 0.013 0.000 1.123 29 R CA 1.518 57.673 56.100 0.090 0.000 0.975 29 R CB -0.373 29.980 30.300 0.088 0.000 0.866 29 R HN 0.310 nan 8.270 nan 0.000 0.446 30 K N 0.712 121.118 120.400 0.010 0.000 2.032 30 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 30 K C 1.499 178.075 176.600 -0.039 0.000 1.048 30 K CA 1.612 57.896 56.287 -0.004 0.000 0.927 30 K CB -0.042 32.463 32.500 0.008 0.000 0.712 30 K HN 0.118 nan 8.250 nan 0.000 0.441 31 N N 1.092 119.739 118.700 -0.089 0.000 2.188 31 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 31 N C 1.969 177.399 175.510 -0.132 0.000 1.018 31 N CA 0.966 53.945 53.050 -0.117 0.000 0.858 31 N CB -0.146 38.232 38.487 -0.181 0.000 0.989 31 N HN 0.245 nan 8.380 nan 0.000 0.426 32 L N 0.636 121.754 121.223 -0.175 0.000 2.083 32 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 32 L C 2.189 179.032 176.870 -0.045 0.000 1.083 32 L CA 0.855 55.623 54.840 -0.120 0.000 0.752 32 L CB -0.414 41.591 42.059 -0.089 0.000 0.899 32 L HN -0.022 nan 8.230 nan 0.000 0.433 33 V N -0.540 119.357 119.914 -0.029 0.000 2.427 33 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 33 V C 2.606 178.688 176.094 -0.021 0.000 1.051 33 V CA 1.465 63.760 62.300 -0.010 0.000 1.048 33 V CB -0.598 31.225 31.823 0.001 0.000 0.666 33 V HN 0.399 nan 8.190 nan 0.000 0.456 34 R N -0.432 120.051 120.500 -0.029 0.000 2.075 34 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 34 R C 2.308 178.594 176.300 -0.024 0.000 1.126 34 R CA 1.296 57.378 56.100 -0.029 0.000 0.963 34 R CB -0.389 29.896 30.300 -0.026 0.000 0.858 34 R HN 0.417 nan 8.270 nan 0.000 0.435 35 L N -0.594 120.614 121.223 -0.024 0.000 2.093 35 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 35 L C 2.424 179.295 176.870 0.002 0.000 1.085 35 L CA 1.222 56.058 54.840 -0.007 0.000 0.755 35 L CB -0.535 41.514 42.059 -0.017 0.000 0.904 35 L HN 0.350 nan 8.230 nan 0.000 0.435 36 G N -0.951 107.847 108.800 -0.004 0.000 2.443 36 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 36 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 36 G C 1.754 176.641 174.900 -0.022 0.000 1.131 36 G CA 0.021 45.122 45.100 0.002 0.000 0.775 36 G HN 0.103 nan 8.290 nan 0.000 0.547 37 R N 0.198 120.678 120.500 -0.033 0.000 2.075 37 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 37 R C 2.627 178.897 176.300 -0.051 0.000 1.140 37 R CA 1.016 57.079 56.100 -0.062 0.000 0.928 37 R CB -0.838 29.426 30.300 -0.060 0.000 0.834 37 R HN 0.406 nan 8.270 nan 0.000 0.429 38 I N 1.150 121.710 120.570 -0.016 0.000 2.127 38 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 38 I C 2.456 178.620 176.117 0.078 0.000 1.075 38 I CA 1.356 62.680 61.300 0.040 0.000 1.334 38 I CB -0.381 37.645 38.000 0.044 0.000 1.040 38 I HN 0.137 nan 8.210 nan 0.000 0.405 39 L N 0.446 121.693 121.223 0.040 0.000 2.127 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 39 L C 2.635 179.448 176.870 -0.096 0.000 1.089 39 L CA 1.536 56.384 54.840 0.014 0.000 0.757 39 L CB -1.101 40.975 42.059 0.028 0.000 0.899 39 L HN 0.365 nan 8.230 nan 0.000 0.434 40 G N -0.910 107.836 108.800 -0.089 0.000 2.418 40 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 40 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 40 G C 1.449 176.196 174.900 -0.255 0.000 1.158 40 G CA 0.910 45.900 45.100 -0.183 0.000 0.771 40 G HN 0.411 nan 8.290 nan 0.000 0.545 41 Y N 1.714 121.853 120.300 -0.269 0.000 2.145 41 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 41 Y C 2.733 178.557 175.900 -0.127 0.000 1.145 41 Y CA 1.971 59.946 58.100 -0.209 0.000 1.148 41 Y CB -0.174 38.201 38.460 -0.143 0.000 0.981 41 Y HN 0.170 nan 8.280 nan 0.000 0.507 42 E N 0.824 120.862 120.200 -0.270 0.000 2.070 42 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 42 E C 2.417 178.854 176.600 -0.271 0.000 1.004 42 E CA 1.949 58.195 56.400 -0.257 0.000 0.805 42 E CB -0.683 29.065 29.700 0.079 0.000 0.744 42 E HN 0.639 nan 8.360 nan 0.000 0.451 43 I N 0.981 121.265 120.570 -0.476 0.000 2.264 43 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 43 I C 2.470 178.418 176.117 -0.282 0.000 1.111 43 I CA 0.819 61.745 61.300 -0.622 0.000 1.382 43 I CB -0.248 37.261 38.000 -0.818 0.000 1.060 43 I HN -0.018 nan 8.210 nan 0.000 0.418 44 S N 0.650 116.263 115.700 -0.144 0.000 2.365 44 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 44 S C 1.415 175.963 174.600 -0.087 0.000 1.039 44 S CA 1.619 59.791 58.200 -0.045 0.000 1.033 44 S CB -0.604 62.542 63.200 -0.090 0.000 0.887 44 S HN 0.520 nan 8.310 nan 0.000 0.447 45 N N 0.510 119.100 118.700 -0.184 0.000 2.567 45 N HA -0.021 4.719 4.740 -0.000 0.000 0.195 45 N C 0.765 176.273 175.510 -0.004 0.000 1.242 45 N CA 0.842 53.824 53.050 -0.113 0.000 0.884 45 N CB 0.137 38.489 38.487 -0.225 0.000 1.007 45 N HN 0.496 nan 8.380 nan 0.000 0.450 46 T N -3.280 111.272 114.554 -0.003 0.000 3.111 46 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 46 T C 0.325 175.041 174.700 0.027 0.000 0.983 46 T CA -0.360 61.766 62.100 0.042 0.000 0.900 46 T CB 0.146 69.029 68.868 0.025 0.000 1.132 46 T HN -0.074 nan 8.240 nan 0.000 0.531 47 L N 1.321 122.564 121.223 0.033 0.000 2.454 47 L HA 0.500 4.840 4.340 -0.000 0.000 0.256 47 L C 0.010 176.916 176.870 0.061 0.000 1.136 47 L CA -1.030 53.828 54.840 0.030 0.000 0.804 47 L CB 0.479 42.547 42.059 0.015 0.000 1.181 47 L HN 0.126 nan 8.230 nan 0.000 0.469 48 D N 0.615 121.028 120.400 0.020 0.000 2.343 48 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 48 D C -0.922 175.407 176.300 0.048 0.000 1.187 48 D CA 0.299 54.279 54.000 -0.033 0.000 0.875 48 D CB 0.816 41.595 40.800 -0.034 0.000 1.136 48 D HN 0.232 nan 8.370 nan 0.000 0.469 49 Y N -0.620 119.689 120.300 0.014 0.000 2.485 49 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 49 Y C -0.154 175.754 175.900 0.013 0.000 0.998 49 Y CA -1.209 56.898 58.100 0.012 0.000 1.059 49 Y CB 1.009 39.476 38.460 0.012 0.000 1.234 49 Y HN 0.116 nan 8.280 nan 0.000 0.461 50 E N 2.989 123.337 120.200 0.247 0.000 2.227 50 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 50 E C -0.932 175.787 176.600 0.199 0.000 0.990 50 E CA -1.157 55.338 56.400 0.159 0.000 0.856 50 E CB 1.968 31.717 29.700 0.083 0.000 1.159 50 E HN 0.469 nan 8.360 nan 0.000 0.401 51 I N 2.854 123.509 120.570 0.141 0.000 2.304 51 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 51 I C 0.260 176.416 176.117 0.064 0.000 1.018 51 I CA -0.374 60.992 61.300 0.109 0.000 1.260 51 I CB 0.400 38.459 38.000 0.098 0.000 1.390 51 I HN 0.333 nan 8.210 nan 0.000 0.475 52 V N 3.418 123.360 119.914 0.048 0.000 3.204 52 V HA 0.706 4.826 4.120 -0.000 0.000 0.316 52 V C -0.514 175.592 176.094 0.021 0.000 1.160 52 V CA -0.809 61.510 62.300 0.031 0.000 1.044 52 V CB 2.455 34.295 31.823 0.028 0.000 1.136 52 V HN 0.773 nan 8.190 nan 0.000 0.455 53 E N 0.111 120.321 120.200 0.016 0.000 2.256 53 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 53 E C -1.370 175.235 176.600 0.008 0.000 0.877 53 E CA -0.706 55.700 56.400 0.011 0.000 0.757 53 E CB 2.300 32.007 29.700 0.011 0.000 1.183 53 E HN 1.048 nan 8.360 nan 0.000 0.418 54 V N 0.391 120.307 119.914 0.005 0.000 3.102 54 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 54 V C -0.610 175.485 176.094 0.002 0.000 1.135 54 V CA -0.942 61.360 62.300 0.003 0.000 1.022 54 V CB 1.873 33.697 31.823 0.001 0.000 1.056 54 V HN 0.758 nan 8.190 nan 0.000 0.436 55 E N 1.822 122.023 120.200 0.001 0.000 2.133 55 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 55 E C 0.036 176.635 176.600 -0.001 0.000 0.930 55 E CA -0.392 56.009 56.400 0.001 0.000 0.770 55 E CB 1.647 31.348 29.700 0.001 0.000 1.104 55 E HN 1.076 nan 8.360 nan 0.000 0.403 56 T N 1.188 115.741 114.554 -0.001 0.000 2.726 56 T HA 0.178 4.528 4.350 -0.000 0.000 0.294 56 T C -1.701 172.998 174.700 -0.002 0.000 1.013 56 T CA -1.199 60.900 62.100 -0.003 0.000 0.996 56 T CB 0.735 69.601 68.868 -0.003 0.000 1.016 56 T HN 0.249 nan 8.240 nan 0.000 0.529 57 P HA 0.053 nan 4.420 nan 0.000 0.218 57 P C 0.837 178.135 177.300 -0.002 0.000 1.148 57 P CA 0.903 64.001 63.100 -0.003 0.000 0.822 57 P CB -0.144 31.554 31.700 -0.004 0.000 0.784 58 L N -1.059 120.162 121.223 -0.002 0.000 2.922 58 L HA 0.210 4.550 4.340 -0.000 0.000 0.244 58 L C 1.715 178.584 176.870 -0.001 0.000 1.324 58 L CA 0.260 55.099 54.840 -0.002 0.000 1.172 58 L CB -1.459 40.598 42.059 -0.002 0.000 1.545 58 L HN 0.147 nan 8.230 nan 0.000 0.438 59 G N -0.308 108.491 108.800 -0.001 0.000 2.594 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.249 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.249 59 G C 0.646 175.546 174.900 0.000 0.000 1.006 59 G CA 0.660 45.760 45.100 -0.000 0.000 0.656 59 G HN 0.272 nan 8.290 nan 0.000 0.565 60 V N 2.603 122.517 119.914 -0.000 0.000 2.540 60 V HA 0.225 4.345 4.120 -0.000 0.000 0.297 60 V C 0.843 176.937 176.094 0.001 0.000 1.024 60 V CA 0.051 62.351 62.300 0.000 0.000 1.105 60 V CB 1.090 32.913 31.823 -0.000 0.000 0.938 60 V HN 0.274 nan 8.190 nan 0.000 0.482 61 K N 2.933 123.334 120.400 0.002 0.000 2.185 61 K HA 0.538 4.858 4.320 -0.000 0.000 0.271 61 K C 0.032 176.634 176.600 0.002 0.000 1.013 61 K CA -0.066 56.222 56.287 0.002 0.000 0.943 61 K CB 1.614 34.116 32.500 0.003 0.000 0.998 61 K HN 0.824 nan 8.250 nan 0.000 0.468 62 T N 0.886 115.442 114.554 0.002 0.000 2.894 62 T HA 0.290 4.640 4.350 -0.000 0.000 0.309 62 T C -1.284 173.418 174.700 0.003 0.000 1.208 62 T CA -0.822 61.279 62.100 0.002 0.000 1.016 62 T CB 1.133 70.000 68.868 -0.001 0.000 1.192 62 T HN 0.382 nan 8.240 nan 0.000 0.491 63 K N 1.818 122.220 120.400 0.004 0.000 2.258 63 K HA 0.606 4.926 4.320 -0.000 0.000 0.284 63 K C 0.168 176.768 176.600 -0.000 0.000 1.051 63 K CA -0.494 55.797 56.287 0.006 0.000 0.923 63 K CB 1.247 33.754 32.500 0.012 0.000 1.046 63 K HN 0.720 nan 8.250 nan 0.000 0.474 64 G N 0.660 109.459 108.800 -0.000 0.000 2.725 64 G HA2 0.505 4.465 3.960 -0.000 0.000 0.288 64 G HA3 0.505 4.465 3.960 -0.000 0.000 0.288 64 G C -1.236 173.656 174.900 -0.013 0.000 1.399 64 G CA -0.638 44.453 45.100 -0.015 0.000 0.859 64 G HN 0.438 nan 8.290 nan 0.000 0.479 65 V N -1.306 118.581 119.914 -0.044 0.000 2.713 65 V HA 0.814 4.934 4.120 -0.000 0.000 0.307 65 V C -1.328 174.761 176.094 -0.007 0.000 1.052 65 V CA -0.746 61.528 62.300 -0.043 0.000 0.967 65 V CB 1.938 33.632 31.823 -0.216 0.000 1.019 65 V HN 0.666 nan 8.190 nan 0.000 0.459 66 D N 3.628 124.056 120.400 0.047 0.000 2.421 66 D HA 0.357 4.997 4.640 -0.000 0.000 0.254 66 D C -0.263 176.089 176.300 0.086 0.000 1.238 66 D CA -0.372 53.657 54.000 0.049 0.000 0.919 66 D CB 0.906 41.732 40.800 0.045 0.000 1.152 66 D HN 0.641 nan 8.370 nan 0.000 0.552 67 I N 4.036 124.652 120.570 0.077 0.000 2.352 67 I HA -0.010 4.160 4.170 -0.000 0.000 0.303 67 I C 1.854 178.011 176.117 0.066 0.000 1.194 67 I CA -0.070 61.290 61.300 0.101 0.000 1.518 67 I CB 0.260 38.314 38.000 0.089 0.000 1.489 67 I HN 0.403 nan 8.210 nan 0.000 0.702 68 T N 2.348 116.937 114.554 0.059 0.000 2.778 68 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 68 T C 1.502 176.216 174.700 0.022 0.000 1.050 68 T CA 1.804 63.925 62.100 0.035 0.000 1.137 68 T CB -0.141 68.745 68.868 0.029 0.000 0.860 68 T HN 0.517 nan 8.240 nan 0.000 0.468 69 D N 0.807 121.221 120.400 0.022 0.000 2.218 69 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 69 D C 1.921 178.211 176.300 -0.017 0.000 0.976 69 D CA 0.579 54.576 54.000 -0.005 0.000 0.853 69 D CB -0.311 40.481 40.800 -0.014 0.000 0.939 69 D HN 0.437 nan 8.370 nan 0.000 0.481 70 L N 0.168 121.404 121.223 0.022 0.000 2.551 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.230 70 L C 1.058 177.947 176.870 0.031 0.000 1.163 70 L CA 0.695 55.568 54.840 0.055 0.000 0.826 70 L CB -0.328 41.788 42.059 0.095 0.000 0.943 70 L HN -0.062 nan 8.230 nan 0.000 0.452 71 N N -0.568 118.136 118.700 0.007 0.000 2.203 71 N HA 0.051 4.790 4.740 -0.000 0.000 0.207 71 N C -0.222 175.278 175.510 -0.018 0.000 1.130 71 N CA 0.090 53.141 53.050 0.001 0.000 0.861 71 N CB 0.466 38.956 38.487 0.006 0.000 1.005 71 N HN 0.151 nan 8.380 nan 0.000 0.507 72 N N 0.785 119.461 118.700 -0.039 0.000 2.733 72 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 72 N C -1.262 174.190 175.510 -0.096 0.000 1.720 72 N CA -0.037 52.982 53.050 -0.052 0.000 0.803 72 N CB 1.326 39.791 38.487 -0.038 0.000 1.208 72 N HN 0.072 nan 8.380 nan 0.000 0.498 73 I N 0.546 121.045 120.570 -0.119 0.000 2.498 73 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 73 I C -0.531 175.505 176.117 -0.135 0.000 1.032 73 I CA -1.030 60.148 61.300 -0.202 0.000 1.073 73 I CB 2.687 40.465 38.000 -0.370 0.000 1.251 73 I HN -0.244 nan 8.210 nan 0.000 0.426 74 V N 7.002 126.840 119.914 -0.126 0.000 2.443 74 V HA 0.458 4.578 4.120 -0.000 0.000 0.293 74 V C -0.175 175.875 176.094 -0.074 0.000 1.021 74 V CA -0.399 61.857 62.300 -0.074 0.000 0.848 74 V CB 2.048 33.843 31.823 -0.048 0.000 0.998 74 V HN 0.474 nan 8.190 nan 0.000 0.424 75 I N 5.896 126.436 120.570 -0.050 0.000 2.339 75 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 75 I C -0.359 175.759 176.117 0.003 0.000 0.994 75 I CA -0.363 60.921 61.300 -0.027 0.000 1.191 75 I CB 1.554 39.552 38.000 -0.004 0.000 1.343 75 I HN 0.415 nan 8.210 nan 0.000 0.458 76 I N 6.264 126.841 120.570 0.012 0.000 2.331 76 I HA 0.198 4.367 4.170 -0.000 0.000 0.292 76 I C 0.139 176.283 176.117 0.044 0.000 0.998 76 I CA -0.263 61.052 61.300 0.025 0.000 1.267 76 I CB 1.116 39.130 38.000 0.022 0.000 1.386 76 I HN 0.625 nan 8.210 nan 0.000 0.476 77 N N 6.064 124.796 118.700 0.053 0.000 2.425 77 N HA 0.345 5.085 4.740 -0.000 0.000 0.268 77 N C 0.704 176.264 175.510 0.084 0.000 0.991 77 N CA -0.514 52.578 53.050 0.071 0.000 0.931 77 N CB 1.226 39.758 38.487 0.076 0.000 1.130 77 N HN 0.607 nan 8.380 nan 0.000 0.493 78 I N 4.255 124.879 120.570 0.090 0.000 3.428 78 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 78 I C 0.366 176.548 176.117 0.110 0.000 1.287 78 I CA 0.373 61.732 61.300 0.099 0.000 1.396 78 I CB -0.240 37.817 38.000 0.095 0.000 1.062 78 I HN 0.663 nan 8.210 nan 0.000 0.471 79 L N -1.361 119.926 121.223 0.107 0.000 2.935 79 L HA -0.334 4.006 4.340 -0.000 0.000 0.340 79 L C 0.960 177.899 176.870 0.115 0.000 1.039 79 L CA -0.084 54.814 54.840 0.097 0.000 1.216 79 L CB -0.831 41.276 42.059 0.080 0.000 1.046 79 L HN 0.260 nan 8.230 nan 0.000 0.445 80 R N -1.216 119.335 120.500 0.086 0.000 3.895 80 R HA -0.322 4.018 4.340 -0.000 0.000 0.431 80 R C 1.051 177.597 176.300 0.410 0.000 0.241 80 R CA 1.414 57.620 56.100 0.177 0.000 1.369 80 R CB -1.569 28.829 30.300 0.164 0.000 1.017 80 R HN 1.123 nan 8.270 nan 0.000 0.556 81 A N 0.433 123.493 122.820 0.401 0.000 2.186 81 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 81 A C 2.038 179.752 177.584 0.217 0.000 1.159 81 A CA 2.182 54.389 52.037 0.284 0.000 0.680 81 A CB -0.470 18.628 19.000 0.162 0.000 0.787 81 A HN 0.680 nan 8.150 nan 0.000 0.467 82 A N -0.709 122.225 122.820 0.189 0.000 2.167 82 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 82 A C 2.016 179.682 177.584 0.136 0.000 1.151 82 A CA 1.149 53.270 52.037 0.141 0.000 0.735 82 A CB -0.488 18.582 19.000 0.118 0.000 0.802 82 A HN 0.307 nan 8.150 nan 0.000 0.467 83 V N 0.690 120.707 119.914 0.172 0.000 2.261 83 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 83 V C -0.127 176.045 176.094 0.129 0.000 1.047 83 V CA 2.492 64.881 62.300 0.148 0.000 1.015 83 V CB -1.451 30.473 31.823 0.167 0.000 0.642 83 V HN 0.370 nan 8.190 nan 0.000 0.446 84 P HA -0.126 nan 4.420 nan 0.000 0.218 84 P C 1.850 179.190 177.300 0.066 0.000 1.149 84 P CA 1.073 64.233 63.100 0.100 0.000 0.817 84 P CB -0.007 31.751 31.700 0.097 0.000 0.785 85 L N -0.567 120.699 121.223 0.071 0.000 2.005 85 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 85 L C 2.215 179.118 176.870 0.055 0.000 1.072 85 L CA 1.810 56.682 54.840 0.054 0.000 0.744 85 L CB -1.208 40.890 42.059 0.065 0.000 0.895 85 L HN -0.205 nan 8.230 nan 0.000 0.433 86 V N -0.102 119.853 119.914 0.068 0.000 2.490 86 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 86 V C 2.563 178.691 176.094 0.057 0.000 1.061 86 V CA 1.866 64.205 62.300 0.065 0.000 1.064 86 V CB -0.687 31.178 31.823 0.070 0.000 0.670 86 V HN 0.614 nan 8.190 nan 0.000 0.461 87 E N 0.309 120.542 120.200 0.055 0.000 2.150 87 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 87 E C 2.241 178.856 176.600 0.026 0.000 0.985 87 E CA 1.305 57.731 56.400 0.043 0.000 0.814 87 E CB -0.306 29.423 29.700 0.048 0.000 0.752 87 E HN 0.587 nan 8.360 nan 0.000 0.466 88 G N 1.118 109.931 108.800 0.022 0.000 2.394 88 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 88 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 88 G C 1.582 176.477 174.900 -0.009 0.000 1.165 88 G CA 0.414 45.514 45.100 -0.000 0.000 0.784 88 G HN 0.174 nan 8.290 nan 0.000 0.535 89 L N 0.040 121.278 121.223 0.025 0.000 2.017 89 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 89 L C 2.858 179.779 176.870 0.084 0.000 1.073 89 L CA 0.601 55.479 54.840 0.062 0.000 0.745 89 L CB -0.495 41.637 42.059 0.122 0.000 0.894 89 L HN 0.151 nan 8.230 nan 0.000 0.432 90 L N -0.236 121.033 121.223 0.077 0.000 2.187 90 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 90 L C 2.681 179.564 176.870 0.021 0.000 1.100 90 L CA 0.974 55.859 54.840 0.075 0.000 0.765 90 L CB -0.461 41.630 42.059 0.054 0.000 0.904 90 L HN 0.252 nan 8.230 nan 0.000 0.437 91 K N -0.101 120.285 120.400 -0.023 0.000 2.148 91 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 91 K C 2.064 178.586 176.600 -0.129 0.000 1.050 91 K CA 1.390 57.641 56.287 -0.060 0.000 0.942 91 K CB -0.219 32.244 32.500 -0.061 0.000 0.724 91 K HN 0.294 nan 8.250 nan 0.000 0.446 92 A N 0.038 122.717 122.820 -0.235 0.000 2.081 92 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 92 A C 0.596 177.768 177.584 -0.686 0.000 1.158 92 A CA 0.337 52.076 52.037 -0.497 0.000 0.724 92 A CB -0.018 18.557 19.000 -0.709 0.000 0.826 92 A HN 0.171 nan 8.150 nan 0.000 0.463 93 F N -0.707 119.209 119.950 -0.057 0.000 2.449 93 F HA 0.331 4.858 4.527 0.000 0.000 0.329 93 F C -1.942 173.832 175.800 -0.043 0.000 1.245 93 F CA -1.822 56.140 58.000 -0.062 0.000 1.193 93 F CB 1.287 40.235 39.000 -0.087 0.000 1.425 93 F HN 0.044 nan 8.300 nan 0.000 0.544 94 P HA -0.179 nan 4.420 nan 0.000 0.222 94 P C 0.757 178.087 177.300 0.050 0.000 1.142 94 P CA 1.471 64.595 63.100 0.039 0.000 0.788 94 P CB 0.135 31.840 31.700 0.008 0.000 0.767 95 K N -1.584 118.858 120.400 0.070 0.000 2.373 95 K HA 0.324 4.644 4.320 -0.000 0.000 0.202 95 K C 0.541 177.163 176.600 0.037 0.000 1.025 95 K CA -0.343 55.972 56.287 0.045 0.000 1.115 95 K CB 0.558 33.082 32.500 0.039 0.000 0.858 95 K HN 0.036 nan 8.250 nan 0.000 0.525 96 A N 1.550 124.403 122.820 0.055 0.000 2.388 96 A HA 0.356 4.675 4.320 -0.000 0.000 0.257 96 A C -0.194 177.397 177.584 0.011 0.000 1.095 96 A CA -0.308 51.739 52.037 0.017 0.000 0.791 96 A CB 0.348 19.360 19.000 0.021 0.000 1.029 96 A HN 0.176 nan 8.150 nan 0.000 0.489 97 R N 0.492 120.988 120.500 -0.008 0.000 2.500 97 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 97 R C 0.071 176.370 176.300 -0.002 0.000 1.051 97 R CA -0.197 55.902 56.100 -0.003 0.000 1.088 97 R CB 0.804 31.099 30.300 -0.010 0.000 1.063 97 R HN 0.851 nan 8.270 nan 0.000 0.511 98 Q N 0.226 120.030 119.800 0.007 0.000 2.345 98 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 98 Q C -1.023 174.982 176.000 0.008 0.000 1.054 98 Q CA -0.845 54.965 55.803 0.012 0.000 0.835 98 Q CB 2.106 30.860 28.738 0.027 0.000 1.339 98 Q HN 0.780 nan 8.270 nan 0.000 0.447 99 G N 0.641 109.446 108.800 0.007 0.000 2.574 99 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 99 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 99 G C -1.321 173.585 174.900 0.010 0.000 1.298 99 G CA -0.488 44.609 45.100 -0.005 0.000 0.952 99 G HN 0.729 nan 8.290 nan 0.000 0.477 100 V N -1.253 118.656 119.914 -0.008 0.000 2.588 100 V HA 0.768 4.888 4.120 -0.000 0.000 0.304 100 V C -0.600 175.488 176.094 -0.010 0.000 1.042 100 V CA -0.966 61.352 62.300 0.030 0.000 0.877 100 V CB 1.555 33.449 31.823 0.119 0.000 0.996 100 V HN 0.648 nan 8.190 nan 0.000 0.425 101 I N 4.643 125.239 120.570 0.042 0.000 2.595 101 I HA 0.431 4.601 4.170 -0.000 0.000 0.275 101 I C 1.077 177.263 176.117 0.115 0.000 1.092 101 I CA -0.441 60.888 61.300 0.047 0.000 1.145 101 I CB 1.463 39.484 38.000 0.035 0.000 1.276 101 I HN 0.933 nan 8.210 nan 0.000 0.497 102 G N 4.963 113.872 108.800 0.182 0.000 2.363 102 G HA2 0.389 4.349 3.960 -0.000 0.000 0.285 102 G HA3 0.389 4.349 3.960 -0.000 0.000 0.285 102 G C 0.090 175.146 174.900 0.259 0.000 1.084 102 G CA -0.008 45.235 45.100 0.239 0.000 1.216 102 G HN 0.633 nan 8.290 nan 0.000 0.429 103 A N 2.250 125.193 122.820 0.205 0.000 2.365 103 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 103 A C -0.087 177.618 177.584 0.202 0.000 1.091 103 A CA -0.610 51.546 52.037 0.198 0.000 0.763 103 A CB 2.158 21.232 19.000 0.125 0.000 1.248 103 A HN 1.177 nan 8.150 nan 0.000 0.442 104 S N 0.765 116.606 115.700 0.236 0.000 2.566 104 S HA 0.522 4.992 4.470 -0.000 0.000 0.273 104 S C -0.549 174.135 174.600 0.140 0.000 1.157 104 S CA -0.772 57.544 58.200 0.194 0.000 0.938 104 S CB 0.809 64.152 63.200 0.239 0.000 1.087 104 S HN 1.063 nan 8.310 nan 0.000 0.474 105 R N 2.475 123.014 120.500 0.065 0.000 2.490 105 R HA 0.608 4.948 4.340 -0.000 0.000 0.278 105 R C -0.792 175.516 176.300 0.013 0.000 1.069 105 R CA -0.681 55.419 56.100 -0.001 0.000 1.080 105 R CB 0.423 30.719 30.300 -0.007 0.000 1.030 105 R HN 0.315 nan 8.270 nan 0.000 0.491 106 V N 2.888 122.772 119.914 -0.050 0.000 2.397 106 V HA 0.015 4.135 4.120 -0.000 0.000 0.262 106 V C 0.386 176.493 176.094 0.022 0.000 1.047 106 V CA 0.020 62.321 62.300 0.001 0.000 1.003 106 V CB 0.294 32.087 31.823 -0.049 0.000 1.037 106 V HN 0.784 nan 8.190 nan 0.000 0.480 107 E N 3.971 124.205 120.200 0.058 0.000 2.265 107 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 107 E C -0.533 176.108 176.600 0.068 0.000 1.067 107 E CA -0.006 56.441 56.400 0.077 0.000 0.900 107 E CB 0.886 30.657 29.700 0.118 0.000 1.017 107 E HN 0.537 nan 8.360 nan 0.000 0.431 108 V N 3.877 123.825 119.914 0.056 0.000 2.732 108 V HA 0.262 4.382 4.120 -0.000 0.000 0.310 108 V C -0.151 175.967 176.094 0.040 0.000 1.053 108 V CA -0.778 61.547 62.300 0.040 0.000 0.957 108 V CB 2.002 33.839 31.823 0.024 0.000 1.018 108 V HN 0.656 nan 8.190 nan 0.000 0.452 109 D N 1.145 121.559 120.400 0.023 0.000 2.278 109 D HA 0.666 5.306 4.640 -0.000 0.000 0.245 109 D C -0.063 176.239 176.300 0.003 0.000 1.052 109 D CA 0.132 54.137 54.000 0.009 0.000 0.834 109 D CB 2.074 42.873 40.800 -0.000 0.000 1.194 109 D HN 0.756 nan 8.370 nan 0.000 0.481 110 G N 1.831 110.629 108.800 -0.003 0.000 2.866 110 G HA2 0.290 4.250 3.960 -0.000 0.000 0.289 110 G HA3 0.290 4.250 3.960 -0.000 0.000 0.289 110 G C 0.184 175.076 174.900 -0.012 0.000 1.396 110 G CA -0.516 44.581 45.100 -0.006 0.000 0.848 110 G HN 0.372 nan 8.290 nan 0.000 0.515 111 K N -0.510 119.883 120.400 -0.012 0.000 2.361 111 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 111 K C 0.284 176.873 176.600 -0.017 0.000 1.032 111 K CA 0.546 56.825 56.287 -0.014 0.000 1.048 111 K CB 0.560 33.053 32.500 -0.012 0.000 0.842 111 K HN 0.504 nan 8.250 nan 0.000 0.526 112 E N 0.144 120.332 120.200 -0.020 0.000 2.393 112 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 112 E C -1.074 175.505 176.600 -0.035 0.000 0.941 112 E CA -0.936 55.447 56.400 -0.028 0.000 0.801 112 E CB 2.341 32.023 29.700 -0.030 0.000 1.313 112 E HN -0.254 nan 8.360 nan 0.000 0.435 113 V N 2.672 122.555 119.914 -0.052 0.000 2.488 113 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 113 V C -2.123 173.908 176.094 -0.106 0.000 1.046 113 V CA -1.356 60.900 62.300 -0.073 0.000 0.986 113 V CB 0.455 32.222 31.823 -0.094 0.000 0.989 113 V HN 0.528 nan 8.190 nan 0.000 0.475 114 P HA 0.295 nan 4.420 nan 0.000 0.275 114 P C 0.018 177.182 177.300 -0.226 0.000 1.227 114 P CA -0.282 62.754 63.100 -0.105 0.000 0.781 114 P CB 0.653 32.325 31.700 -0.047 0.000 0.906 115 K N 0.775 121.062 120.400 -0.188 0.000 2.402 115 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 115 K C -0.119 176.511 176.600 0.049 0.000 1.056 115 K CA 0.066 56.200 56.287 -0.255 0.000 1.069 115 K CB 0.720 33.146 32.500 -0.124 0.000 0.888 115 K HN 0.500 nan 8.250 nan 0.000 0.546 116 D N 0.126 120.537 120.400 0.018 0.000 2.734 116 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 116 D C -1.392 174.915 176.300 0.012 0.000 1.222 116 D CA -0.264 53.765 54.000 0.048 0.000 0.761 116 D CB 1.422 42.249 40.800 0.045 0.000 1.569 116 D HN -0.128 nan 8.370 nan 0.000 0.477 117 M N 1.270 120.873 119.600 0.005 0.000 2.575 117 M HA 0.293 4.773 4.480 -0.000 0.000 0.284 117 M C -0.980 175.281 176.300 -0.065 0.000 1.253 117 M CA -0.919 54.366 55.300 -0.024 0.000 0.861 117 M CB 2.408 35.000 32.600 -0.015 0.000 1.733 117 M HN 0.148 nan 8.290 nan 0.000 0.462 118 D N 1.994 122.321 120.400 -0.121 0.000 2.350 118 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 118 D C -0.958 175.144 176.300 -0.330 0.000 1.119 118 D CA 0.323 54.172 54.000 -0.252 0.000 0.886 118 D CB 1.503 42.093 40.800 -0.350 0.000 1.195 118 D HN 0.208 nan 8.370 nan 0.000 0.437 119 V N 3.125 122.830 119.914 -0.348 0.000 2.531 119 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 119 V C -0.711 175.246 176.094 -0.228 0.000 1.034 119 V CA -0.945 61.217 62.300 -0.231 0.000 0.865 119 V CB 1.038 32.824 31.823 -0.062 0.000 0.995 119 V HN 0.414 nan 8.190 nan 0.000 0.424 120 Y N 3.579 123.870 120.300 -0.015 0.000 2.446 120 Y HA 0.666 5.215 4.550 -0.000 0.000 0.338 120 Y C 0.111 175.895 175.900 -0.193 0.000 1.055 120 Y CA -1.042 56.954 58.100 -0.173 0.000 1.101 120 Y CB 2.478 40.742 38.460 -0.327 0.000 1.221 120 Y HN 0.483 nan 8.280 nan 0.000 0.460 121 I N 3.508 124.041 120.570 -0.061 0.000 2.354 121 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 121 I C -0.674 175.387 176.117 -0.093 0.000 1.007 121 I CA -0.335 60.962 61.300 -0.005 0.000 1.167 121 I CB 0.846 38.867 38.000 0.035 0.000 1.320 121 I HN 0.761 nan 8.210 nan 0.000 0.458 122 Y N 5.502 125.880 120.300 0.130 0.000 2.510 122 Y HA 0.131 4.681 4.550 0.000 0.000 0.273 122 Y C 0.035 176.063 175.900 0.212 0.000 1.119 122 Y CA -0.036 58.140 58.100 0.127 0.000 1.286 122 Y CB 0.160 38.679 38.460 0.099 0.000 1.061 122 Y HN 0.455 nan 8.280 nan 0.000 0.542 123 Y N 0.395 120.796 120.300 0.167 0.000 2.482 123 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 123 Y C -1.425 174.518 175.900 0.070 0.000 1.091 123 Y CA -2.300 55.860 58.100 0.100 0.000 1.027 123 Y CB 1.469 39.984 38.460 0.092 0.000 1.306 123 Y HN -0.189 nan 8.280 nan 0.000 0.446 124 K N 5.331 125.471 120.400 -0.433 0.000 2.637 124 K HA 0.486 4.806 4.320 -0.000 0.000 0.248 124 K C -1.716 174.604 176.600 -0.468 0.000 0.971 124 K CA -0.732 55.341 56.287 -0.356 0.000 0.858 124 K CB 0.725 33.141 32.500 -0.140 0.000 1.170 124 K HN 0.458 nan 8.250 nan 0.000 0.443 125 K N 5.475 125.616 120.400 -0.432 0.000 2.690 125 K HA 0.420 4.740 4.320 -0.000 0.000 0.243 125 K C -1.013 175.502 176.600 -0.143 0.000 0.982 125 K CA -0.395 55.722 56.287 -0.284 0.000 0.955 125 K CB 1.172 33.488 32.500 -0.308 0.000 1.185 125 K HN 0.573 nan 8.250 nan 0.000 0.467 126 I N 2.898 123.411 120.570 -0.096 0.000 2.646 126 I HA 0.414 4.584 4.170 -0.000 0.000 0.299 126 I C -2.054 174.038 176.117 -0.040 0.000 1.036 126 I CA -2.258 59.009 61.300 -0.056 0.000 1.074 126 I CB 1.965 39.937 38.000 -0.048 0.000 1.258 126 I HN 0.221 nan 8.210 nan 0.000 0.430 127 P HA 0.151 nan 4.420 nan 0.000 0.274 127 P C -1.178 176.108 177.300 -0.023 0.000 1.246 127 P CA -0.484 62.603 63.100 -0.022 0.000 0.795 127 P CB 0.401 32.090 31.700 -0.018 0.000 1.006 128 D N 0.957 121.345 120.400 -0.020 0.000 2.458 128 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 128 D C 0.143 176.431 176.300 -0.021 0.000 1.146 128 D CA 0.619 54.607 54.000 -0.020 0.000 0.877 128 D CB 0.629 41.419 40.800 -0.016 0.000 1.176 128 D HN 0.222 nan 8.370 nan 0.000 0.461 129 I N 2.867 123.423 120.570 -0.022 0.000 2.312 129 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 129 I C 0.810 176.913 176.117 -0.024 0.000 1.008 129 I CA -0.601 60.685 61.300 -0.024 0.000 1.226 129 I CB 0.897 38.882 38.000 -0.025 0.000 1.371 129 I HN -0.011 nan 8.210 nan 0.000 0.468 130 R N 5.076 125.562 120.500 -0.023 0.000 2.404 130 R HA 0.340 4.680 4.340 -0.000 0.000 0.315 130 R C 0.197 176.481 176.300 -0.025 0.000 1.032 130 R CA -0.372 55.715 56.100 -0.022 0.000 0.992 130 R CB 0.638 30.926 30.300 -0.020 0.000 0.959 130 R HN 0.702 nan 8.270 nan 0.000 0.428 131 A N 3.638 126.442 122.820 -0.026 0.000 2.520 131 A HA 0.063 4.383 4.320 -0.000 0.000 0.245 131 A C 0.472 178.038 177.584 -0.031 0.000 1.072 131 A CA -0.096 51.922 52.037 -0.031 0.000 0.761 131 A CB 0.230 19.211 19.000 -0.031 0.000 1.004 131 A HN 0.829 nan 8.150 nan 0.000 0.499 132 K N 0.184 120.562 120.400 -0.037 0.000 3.426 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.315 132 K C 0.663 177.247 176.600 -0.025 0.000 1.293 132 K CA 1.405 57.672 56.287 -0.034 0.000 0.955 132 K CB -2.506 29.975 32.500 -0.032 0.000 1.238 132 K HN 0.642 nan 8.250 nan 0.000 0.441 133 V N -0.421 119.479 119.914 -0.024 0.000 3.054 133 V HA 0.062 4.182 4.120 -0.000 0.000 0.227 133 V C 0.734 176.814 176.094 -0.022 0.000 1.252 133 V CA 0.388 62.676 62.300 -0.020 0.000 1.279 133 V CB 0.267 32.079 31.823 -0.019 0.000 1.118 133 V HN 0.094 nan 8.190 nan 0.000 0.504 134 D N 2.272 122.656 120.400 -0.026 0.000 2.399 134 D HA 0.152 4.792 4.640 -0.000 0.000 0.241 134 D C -0.400 175.884 176.300 -0.025 0.000 1.133 134 D CA 0.364 54.344 54.000 -0.034 0.000 0.890 134 D CB 0.365 41.144 40.800 -0.035 0.000 1.201 134 D HN 0.286 nan 8.370 nan 0.000 0.432 135 N N 1.097 119.770 118.700 -0.044 0.000 2.444 135 N HA 0.194 4.934 4.740 -0.000 0.000 0.262 135 N C -0.695 174.796 175.510 -0.032 0.000 0.974 135 N CA -0.409 52.638 53.050 -0.006 0.000 0.933 135 N CB 2.030 40.482 38.487 -0.057 0.000 1.137 135 N HN 0.071 nan 8.380 nan 0.000 0.498 136 V N 3.929 123.865 119.914 0.038 0.000 2.465 136 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 136 V C 0.456 176.589 176.094 0.065 0.000 1.045 136 V CA -0.469 61.841 62.300 0.017 0.000 0.938 136 V CB 1.153 32.988 31.823 0.021 0.000 0.986 136 V HN 0.479 nan 8.190 nan 0.000 0.467 137 I N 6.117 126.679 120.570 -0.013 0.000 2.389 137 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 137 I C -0.609 175.527 176.117 0.031 0.000 0.999 137 I CA -0.317 60.986 61.300 0.003 0.000 1.129 137 I CB 1.682 39.596 38.000 -0.144 0.000 1.288 137 I HN 0.412 nan 8.210 nan 0.000 0.444 138 I N 5.640 126.255 120.570 0.075 0.000 2.389 138 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 138 I C 0.124 176.291 176.117 0.083 0.000 0.999 138 I CA -0.512 60.831 61.300 0.070 0.000 1.129 138 I CB 1.861 39.904 38.000 0.073 0.000 1.288 138 I HN 0.580 nan 8.210 nan 0.000 0.444 139 A N 4.309 127.173 122.820 0.075 0.000 2.305 139 A HA 0.711 5.031 4.320 -0.000 0.000 0.322 139 A C -0.985 176.651 177.584 0.086 0.000 1.187 139 A CA -0.271 51.815 52.037 0.082 0.000 0.825 139 A CB 0.959 20.005 19.000 0.075 0.000 1.164 139 A HN 0.678 nan 8.150 nan 0.000 0.498 140 D N 2.276 122.730 120.400 0.090 0.000 2.452 140 D HA 0.385 5.025 4.640 -0.000 0.000 0.226 140 D C -2.327 174.024 176.300 0.086 0.000 1.366 140 D CA -1.180 52.872 54.000 0.087 0.000 0.986 140 D CB 1.982 42.830 40.800 0.080 0.000 1.420 140 D HN 0.079 nan 8.370 nan 0.000 0.583 141 P HA -0.095 nan 4.420 nan 0.000 0.217 141 P C 0.109 177.457 177.300 0.080 0.000 1.151 141 P CA 1.334 64.487 63.100 0.089 0.000 0.849 141 P CB 0.213 31.982 31.700 0.116 0.000 0.787 142 M N -1.414 118.227 119.600 0.067 0.000 2.501 142 M HA 0.381 4.861 4.480 -0.000 0.000 0.293 142 M C -0.756 175.570 176.300 0.043 0.000 1.192 142 M CA -0.590 54.740 55.300 0.049 0.000 0.886 142 M CB 2.678 35.290 32.600 0.021 0.000 1.710 142 M HN -0.281 nan 8.290 nan 0.000 0.457 143 I N 1.120 121.718 120.570 0.047 0.000 2.468 143 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 143 I C 0.406 176.556 176.117 0.055 0.000 1.038 143 I CA -0.203 61.128 61.300 0.050 0.000 1.083 143 I CB 1.925 39.959 38.000 0.058 0.000 1.223 143 I HN 0.905 nan 8.210 nan 0.000 0.443 144 A N 3.829 126.680 122.820 0.052 0.000 2.051 144 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 144 A C 1.790 179.468 177.584 0.156 0.000 1.575 144 A CA 1.158 53.237 52.037 0.071 0.000 0.700 144 A CB -0.354 18.653 19.000 0.012 0.000 1.245 144 A HN 0.609 nan 8.150 nan 0.000 0.536 145 T N -4.115 110.527 114.554 0.146 0.000 3.060 145 T HA 0.458 4.808 4.350 -0.000 0.000 0.249 145 T C 0.977 175.807 174.700 0.216 0.000 1.079 145 T CA 1.202 63.464 62.100 0.269 0.000 1.013 145 T CB 0.402 69.362 68.868 0.154 0.000 0.975 145 T HN 1.930 nan 8.240 nan 0.000 0.518 146 A N 0.600 123.487 122.820 0.112 0.000 2.899 146 A HA -0.232 4.088 4.320 -0.000 0.000 0.257 146 A C 1.785 179.403 177.584 0.056 0.000 1.335 146 A CA 1.210 53.284 52.037 0.061 0.000 0.924 146 A CB -2.624 16.382 19.000 0.011 0.000 1.105 146 A HN 0.608 nan 8.150 nan 0.000 0.765 147 S N -1.067 114.671 115.700 0.064 0.000 2.383 147 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 147 S C 1.883 176.505 174.600 0.037 0.000 1.026 147 S CA 1.841 60.068 58.200 0.045 0.000 0.981 147 S CB -0.317 62.903 63.200 0.032 0.000 0.818 147 S HN 0.820 nan 8.310 nan 0.000 0.472 148 T N 1.935 116.512 114.554 0.039 0.000 2.777 148 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 148 T C 1.839 176.572 174.700 0.055 0.000 1.040 148 T CA 1.218 63.345 62.100 0.045 0.000 1.141 148 T CB -0.263 68.633 68.868 0.047 0.000 0.868 148 T HN 0.175 nan 8.240 nan 0.000 0.444 149 M N 1.037 120.672 119.600 0.058 0.000 2.099 149 M HA 0.145 4.625 4.480 -0.000 0.000 0.262 149 M C 1.869 178.215 176.300 0.076 0.000 1.067 149 M CA 1.421 56.761 55.300 0.066 0.000 1.124 149 M CB -0.725 31.914 32.600 0.066 0.000 1.353 149 M HN 0.154 nan 8.290 nan 0.000 0.410 150 L N -0.637 120.634 121.223 0.080 0.000 2.191 150 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 150 L C 2.303 179.234 176.870 0.101 0.000 1.103 150 L CA 1.060 55.968 54.840 0.114 0.000 0.769 150 L CB -0.806 41.303 42.059 0.085 0.000 0.908 150 L HN 0.271 nan 8.230 nan 0.000 0.438 151 K N 0.266 120.708 120.400 0.069 0.000 2.062 151 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 151 K C 1.849 178.483 176.600 0.057 0.000 1.051 151 K CA 1.152 57.474 56.287 0.058 0.000 0.941 151 K CB -0.157 32.369 32.500 0.044 0.000 0.719 151 K HN 0.018 nan 8.250 nan 0.000 0.440 152 V N 1.066 121.013 119.914 0.056 0.000 2.453 152 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 152 V C 2.208 178.320 176.094 0.031 0.000 1.048 152 V CA 1.414 63.741 62.300 0.045 0.000 1.049 152 V CB -0.387 31.465 31.823 0.049 0.000 0.672 152 V HN 0.272 nan 8.190 nan 0.000 0.457 153 L N -0.272 120.973 121.223 0.037 0.000 2.046 153 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 153 L C 2.602 179.467 176.870 -0.008 0.000 1.077 153 L CA 1.638 56.471 54.840 -0.010 0.000 0.747 153 L CB -0.696 41.370 42.059 0.011 0.000 0.896 153 L HN 0.391 nan 8.230 nan 0.000 0.432 154 E N -0.294 119.946 120.200 0.065 0.000 2.169 154 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 154 E C 2.001 178.621 176.600 0.034 0.000 1.016 154 E CA 1.766 58.213 56.400 0.078 0.000 0.817 154 E CB 0.007 29.753 29.700 0.076 0.000 0.736 154 E HN 0.381 nan 8.360 nan 0.000 0.462 155 E N -0.155 120.055 120.200 0.016 0.000 2.057 155 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 155 E C 2.081 178.671 176.600 -0.015 0.000 0.969 155 E CA 0.311 56.712 56.400 0.002 0.000 0.812 155 E CB -0.035 29.667 29.700 0.003 0.000 0.777 155 E HN -0.016 nan 8.360 nan 0.000 0.455 156 V N 0.403 120.304 119.914 -0.023 0.000 2.282 156 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 156 V C 2.349 178.412 176.094 -0.052 0.000 1.057 156 V CA 1.761 64.042 62.300 -0.032 0.000 1.032 156 V CB -0.617 31.190 31.823 -0.026 0.000 0.645 156 V HN 0.147 nan 8.190 nan 0.000 0.447 157 V N -0.332 119.527 119.914 -0.091 0.000 2.469 157 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 157 V C 2.407 178.464 176.094 -0.061 0.000 1.064 157 V CA 2.058 64.288 62.300 -0.117 0.000 1.066 157 V CB -0.809 30.869 31.823 -0.242 0.000 0.667 157 V HN 0.592 nan 8.190 nan 0.000 0.461 158 K N 0.479 120.859 120.400 -0.033 0.000 2.026 158 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 158 K C 2.348 178.930 176.600 -0.030 0.000 1.048 158 K CA 1.405 57.680 56.287 -0.019 0.000 0.929 158 K CB -0.496 32.000 32.500 -0.007 0.000 0.713 158 K HN 0.455 nan 8.250 nan 0.000 0.439 159 A N 1.679 124.480 122.820 -0.032 0.000 2.042 159 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 159 A C 0.730 178.289 177.584 -0.042 0.000 1.167 159 A CA 1.500 53.518 52.037 -0.033 0.000 0.649 159 A CB -0.826 18.156 19.000 -0.030 0.000 0.809 159 A HN 0.697 nan 8.150 nan 0.000 0.457 160 N N -1.333 117.332 118.700 -0.057 0.000 2.726 160 N HA -0.112 4.628 4.740 -0.000 0.000 0.253 160 N C -2.535 172.933 175.510 -0.071 0.000 1.059 160 N CA 0.293 53.294 53.050 -0.081 0.000 0.701 160 N CB -0.637 37.805 38.487 -0.075 0.000 0.899 160 N HN 0.401 nan 8.380 nan 0.000 0.548 161 P HA -0.002 nan 4.420 nan 0.000 0.274 161 P C 0.501 177.775 177.300 -0.044 0.000 1.246 161 P CA -0.197 62.880 63.100 -0.039 0.000 0.795 161 P CB 0.912 32.601 31.700 -0.018 0.000 1.006 162 K N 0.955 121.340 120.400 -0.025 0.000 2.009 162 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 162 K C 0.868 177.473 176.600 0.007 0.000 1.049 162 K CA 1.347 57.624 56.287 -0.017 0.000 0.929 162 K CB 0.134 32.631 32.500 -0.005 0.000 0.714 162 K HN 0.397 nan 8.250 nan 0.000 0.440 163 R N -0.572 119.954 120.500 0.043 0.000 2.888 163 R HA 0.538 4.878 4.340 -0.000 0.000 0.264 163 R C -0.939 175.425 176.300 0.107 0.000 1.045 163 R CA -0.839 55.312 56.100 0.086 0.000 0.962 163 R CB 1.811 32.163 30.300 0.087 0.000 1.210 163 R HN 0.058 nan 8.270 nan 0.000 0.479 164 I N 1.672 122.309 120.570 0.113 0.000 2.548 164 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 164 I C -1.514 174.652 176.117 0.082 0.000 1.103 164 I CA -0.641 60.743 61.300 0.139 0.000 1.049 164 I CB 1.774 39.867 38.000 0.156 0.000 1.232 164 I HN 0.450 nan 8.210 nan 0.000 0.429 165 Y N 6.057 126.433 120.300 0.126 0.000 2.468 165 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 165 Y C -0.171 175.810 175.900 0.135 0.000 1.021 165 Y CA -0.735 57.467 58.100 0.171 0.000 1.079 165 Y CB 2.221 40.698 38.460 0.028 0.000 1.226 165 Y HN 0.294 nan 8.280 nan 0.000 0.460 166 I N 3.332 124.110 120.570 0.346 0.000 2.439 166 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 166 I C -1.270 175.011 176.117 0.274 0.000 1.021 166 I CA -0.830 60.613 61.300 0.238 0.000 1.091 166 I CB 1.490 39.593 38.000 0.172 0.000 1.242 166 I HN 0.237 nan 8.210 nan 0.000 0.439 167 V N 5.367 125.399 119.914 0.197 0.000 2.435 167 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 167 V C 0.026 176.208 176.094 0.146 0.000 1.030 167 V CA -0.301 62.109 62.300 0.183 0.000 0.881 167 V CB 1.620 33.506 31.823 0.104 0.000 0.983 167 V HN 0.876 nan 8.190 nan 0.000 0.445 168 S N 4.094 119.885 115.700 0.151 0.000 2.596 168 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 168 S C 0.021 174.685 174.600 0.106 0.000 1.155 168 S CA -0.800 57.469 58.200 0.115 0.000 0.827 168 S CB 1.774 65.038 63.200 0.108 0.000 1.130 168 S HN 0.231 nan 8.310 nan 0.000 0.467 169 I N 0.485 121.104 120.570 0.081 0.000 2.512 169 I HA 0.394 4.564 4.170 -0.000 0.000 0.247 169 I C 0.671 176.830 176.117 0.069 0.000 1.094 169 I CA 0.780 62.119 61.300 0.065 0.000 1.427 169 I CB -0.893 37.128 38.000 0.036 0.000 1.149 169 I HN 0.597 nan 8.210 nan 0.000 0.438 170 I N -0.073 120.538 120.570 0.068 0.000 2.608 170 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 170 I C -0.441 175.715 176.117 0.065 0.000 1.049 170 I CA -0.208 61.131 61.300 0.065 0.000 1.063 170 I CB 2.223 40.260 38.000 0.063 0.000 1.248 170 I HN -0.084 nan 8.210 nan 0.000 0.424 171 S N 2.285 118.022 115.700 0.061 0.000 2.548 171 S HA 0.487 4.957 4.470 -0.000 0.000 0.286 171 S C -0.501 174.134 174.600 0.058 0.000 1.098 171 S CA -0.711 57.524 58.200 0.059 0.000 0.930 171 S CB 2.106 65.339 63.200 0.055 0.000 1.070 171 S HN 0.732 nan 8.310 nan 0.000 0.480 172 S N 0.842 116.584 115.700 0.069 0.000 2.586 172 S HA 0.367 4.837 4.470 -0.000 0.000 0.274 172 S C 0.882 175.529 174.600 0.078 0.000 1.281 172 S CA -0.572 57.679 58.200 0.085 0.000 1.035 172 S CB 1.130 64.403 63.200 0.121 0.000 0.962 172 S HN 0.814 nan 8.310 nan 0.000 0.512 173 E N 0.613 120.859 120.200 0.076 0.000 2.070 173 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 173 E C 1.536 178.168 176.600 0.053 0.000 1.004 173 E CA 1.627 58.058 56.400 0.051 0.000 0.805 173 E CB -0.335 29.397 29.700 0.053 0.000 0.744 173 E HN 0.862 nan 8.360 nan 0.000 0.451 174 Y N 0.316 120.614 120.300 -0.003 0.000 2.151 174 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 174 Y C 2.024 177.918 175.900 -0.010 0.000 1.166 174 Y CA 2.122 60.218 58.100 -0.007 0.000 1.163 174 Y CB -0.711 37.748 38.460 -0.001 0.000 0.974 174 Y HN 0.089 nan 8.280 nan 0.000 0.511 175 G N -0.886 107.912 108.800 -0.002 0.000 2.402 175 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 175 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 175 G C 1.697 176.535 174.900 -0.103 0.000 1.162 175 G CA 1.194 46.255 45.100 -0.065 0.000 0.777 175 G HN 0.361 nan 8.290 nan 0.000 0.539 176 V N 1.814 121.690 119.914 -0.064 0.000 2.295 176 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 176 V C 2.641 178.666 176.094 -0.115 0.000 1.049 176 V CA 1.902 64.163 62.300 -0.065 0.000 1.024 176 V CB -0.466 31.332 31.823 -0.042 0.000 0.648 176 V HN 0.347 nan 8.190 nan 0.000 0.447 177 N N 0.210 118.822 118.700 -0.147 0.000 2.188 177 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 177 N C 1.888 177.262 175.510 -0.227 0.000 1.018 177 N CA 1.388 54.336 53.050 -0.171 0.000 0.858 177 N CB -0.263 38.128 38.487 -0.159 0.000 0.989 177 N HN 0.513 nan 8.380 nan 0.000 0.426 178 K N 1.032 121.238 120.400 -0.323 0.000 2.057 178 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 178 K C 2.023 178.488 176.600 -0.225 0.000 1.049 178 K CA 0.789 56.873 56.287 -0.337 0.000 0.931 178 K CB 0.031 32.233 32.500 -0.497 0.000 0.714 178 K HN 0.072 nan 8.250 nan 0.000 0.440 179 I N 0.723 121.192 120.570 -0.169 0.000 2.193 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 2.019 178.048 176.117 -0.147 0.000 1.084 179 I CA 0.945 62.180 61.300 -0.109 0.000 1.365 179 I CB -0.169 37.807 38.000 -0.039 0.000 1.064 179 I HN 0.138 nan 8.210 nan 0.000 0.410 180 L N 0.124 121.257 121.223 -0.151 0.000 2.456 180 L HA -0.099 4.240 4.340 -0.000 0.000 0.224 180 L C 2.318 179.067 176.870 -0.200 0.000 1.148 180 L CA 0.671 55.404 54.840 -0.178 0.000 0.825 180 L CB -0.398 41.570 42.059 -0.151 0.000 0.937 180 L HN 0.192 nan 8.230 nan 0.000 0.450 181 S N -0.659 114.920 115.700 -0.202 0.000 2.470 181 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 181 S C 1.906 176.362 174.600 -0.240 0.000 1.006 181 S CA 0.670 58.756 58.200 -0.190 0.000 0.934 181 S CB 0.232 63.330 63.200 -0.171 0.000 0.778 181 S HN 0.349 nan 8.310 nan 0.000 0.517 182 K N 0.229 120.421 120.400 -0.346 0.000 2.202 182 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 182 K C -0.603 175.548 176.600 -0.748 0.000 1.051 182 K CA 0.577 56.525 56.287 -0.565 0.000 0.977 182 K CB 0.272 32.337 32.500 -0.726 0.000 0.792 182 K HN 0.342 nan 8.250 nan 0.000 0.469 183 Y N 0.733 120.812 120.300 -0.369 0.000 2.592 183 Y HA 0.270 4.820 4.550 -0.000 0.000 0.354 183 Y C -2.118 173.249 175.900 -0.887 0.000 1.063 183 Y CA -1.947 55.624 58.100 -0.882 0.000 1.205 183 Y CB 1.683 39.584 38.460 -0.930 0.000 1.106 183 Y HN 0.093 nan 8.280 nan 0.000 0.649 184 P HA -0.149 nan 4.420 nan 0.000 0.230 184 P C 0.950 178.095 177.300 -0.258 0.000 1.158 184 P CA 0.953 63.883 63.100 -0.283 0.000 0.769 184 P CB -0.167 31.443 31.700 -0.151 0.000 0.807 185 F N -1.306 118.620 119.950 -0.042 0.000 2.661 185 F HA 0.230 4.757 4.527 -0.000 0.000 0.298 185 F C 1.043 176.750 175.800 -0.155 0.000 1.137 185 F CA -0.920 57.018 58.000 -0.103 0.000 1.454 185 F CB -1.527 37.453 39.000 -0.034 0.000 1.103 185 F HN -0.298 nan 8.300 nan 0.000 0.577 186 I N 1.260 121.680 120.570 -0.251 0.000 2.556 186 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 186 I C -0.578 175.477 176.117 -0.103 0.000 1.114 186 I CA -0.296 60.955 61.300 -0.081 0.000 1.418 186 I CB 0.246 38.167 38.000 -0.131 0.000 1.394 186 I HN -0.025 nan 8.210 nan 0.000 0.552 187 Y N 6.796 127.039 120.300 -0.095 0.000 2.452 187 Y HA 0.242 4.792 4.550 -0.000 0.000 0.348 187 Y C 0.006 176.012 175.900 0.177 0.000 0.985 187 Y CA -0.565 57.537 58.100 0.004 0.000 1.214 187 Y CB 0.713 39.046 38.460 -0.212 0.000 1.136 187 Y HN 0.348 nan 8.280 nan 0.000 0.523 188 L N 6.058 127.428 121.223 0.245 0.000 2.276 188 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 188 L C -1.550 175.472 176.870 0.255 0.000 1.024 188 L CA -0.934 54.058 54.840 0.254 0.000 0.826 188 L CB -0.522 41.599 42.059 0.102 0.000 1.211 188 L HN 0.270 nan 8.230 nan 0.000 0.422 189 F N 3.319 123.414 119.950 0.242 0.000 2.397 189 F HA 0.767 5.294 4.527 -0.000 0.000 0.331 189 F C 0.847 176.738 175.800 0.152 0.000 1.090 189 F CA -0.207 57.928 58.000 0.225 0.000 1.065 189 F CB 1.995 41.111 39.000 0.194 0.000 1.184 189 F HN 0.539 nan 8.300 nan 0.000 0.499 190 T N 1.207 115.931 114.554 0.283 0.000 2.977 190 T HA 0.293 4.643 4.350 -0.000 0.000 0.345 190 T C 0.041 174.832 174.700 0.152 0.000 1.562 190 T CA -0.579 61.631 62.100 0.184 0.000 1.090 190 T CB 1.066 70.010 68.868 0.125 0.000 1.383 190 T HN 0.227 nan 8.240 nan 0.000 0.484 191 V N 2.014 122.001 119.914 0.122 0.000 2.951 191 V HA 0.534 4.653 4.120 -0.000 0.000 0.255 191 V C 1.114 177.253 176.094 0.075 0.000 1.088 191 V CA 1.428 63.788 62.300 0.099 0.000 1.109 191 V CB -0.481 31.389 31.823 0.078 0.000 0.724 191 V HN 1.038 nan 8.190 nan 0.000 0.471 192 A N -0.707 122.154 122.820 0.068 0.000 2.608 192 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 192 A C -1.442 176.172 177.584 0.049 0.000 1.066 192 A CA -0.449 51.619 52.037 0.052 0.000 0.676 192 A CB 1.304 20.331 19.000 0.046 0.000 1.277 192 A HN 0.072 nan 8.150 nan 0.000 0.413 193 I N 1.724 122.318 120.570 0.039 0.000 2.418 193 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 193 I C -1.166 174.974 176.117 0.038 0.000 1.008 193 I CA -0.586 60.736 61.300 0.037 0.000 1.104 193 I CB 1.992 40.007 38.000 0.025 0.000 1.264 193 I HN 0.549 nan 8.210 nan 0.000 0.438 194 D N 7.620 128.047 120.400 0.045 0.000 2.181 194 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 194 D C -1.703 174.625 176.300 0.048 0.000 1.020 194 D CA -1.689 52.339 54.000 0.046 0.000 0.891 194 D CB 1.945 42.776 40.800 0.052 0.000 1.187 194 D HN 0.160 nan 8.370 nan 0.000 0.443 195 P HA -0.116 nan 4.420 nan 0.000 0.211 195 P C 0.111 177.441 177.300 0.050 0.000 1.179 195 P CA 1.500 64.625 63.100 0.041 0.000 0.910 195 P CB 0.306 32.025 31.700 0.032 0.000 0.785 196 E N -1.297 118.930 120.200 0.045 0.000 2.370 196 E HA 0.593 4.943 4.350 -0.000 0.000 0.259 196 E C -0.874 175.752 176.600 0.044 0.000 0.947 196 E CA -0.956 55.468 56.400 0.040 0.000 0.809 196 E CB 1.089 30.804 29.700 0.025 0.000 1.300 196 E HN -0.111 nan 8.360 nan 0.000 0.419 197 L N 1.853 123.091 121.223 0.024 0.000 2.365 197 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 197 L C -0.237 176.649 176.870 0.025 0.000 1.000 197 L CA -1.217 53.643 54.840 0.033 0.000 0.819 197 L CB 1.645 43.702 42.059 -0.003 0.000 1.284 197 L HN 0.661 nan 8.230 nan 0.000 0.418 198 N N 1.049 119.784 118.700 0.058 0.000 2.418 198 N HA 0.074 4.814 4.740 -0.000 0.000 0.283 198 N C 0.217 175.739 175.510 0.020 0.000 1.267 198 N CA -0.480 52.587 53.050 0.028 0.000 0.975 198 N CB 0.081 38.578 38.487 0.016 0.000 1.167 198 N HN 0.511 nan 8.380 nan 0.000 0.581 199 N N -1.214 117.483 118.700 -0.004 0.000 2.585 199 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 199 N C 0.349 175.865 175.510 0.010 0.000 1.102 199 N CA 0.560 53.605 53.050 -0.008 0.000 0.920 199 N CB 0.024 38.498 38.487 -0.021 0.000 0.963 199 N HN 0.502 nan 8.380 nan 0.000 0.447 200 K N -0.278 120.143 120.400 0.035 0.000 2.358 200 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 200 K C 0.667 177.433 176.600 0.277 0.000 1.025 200 K CA 0.093 56.437 56.287 0.096 0.000 1.104 200 K CB 1.006 33.462 32.500 -0.072 0.000 0.855 200 K HN 0.114 nan 8.250 nan 0.000 0.531 201 G N 1.428 110.353 108.800 0.208 0.000 2.204 201 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 201 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 201 G C -0.775 174.240 174.900 0.192 0.000 1.062 201 G CA -0.286 44.906 45.100 0.153 0.000 0.798 201 G HN 0.160 nan 8.290 nan 0.000 0.496 202 Y N -0.476 119.826 120.300 0.003 0.000 2.387 202 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 202 Y C 1.254 177.165 175.900 0.019 0.000 1.067 202 Y CA -1.587 56.522 58.100 0.015 0.000 1.114 202 Y CB 1.011 39.478 38.460 0.011 0.000 1.208 202 Y HN 0.200 nan 8.280 nan 0.000 0.458 203 I N 4.479 125.123 120.570 0.124 0.000 2.634 203 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 203 I C -0.531 175.652 176.117 0.110 0.000 1.124 203 I CA 0.083 61.440 61.300 0.096 0.000 1.417 203 I CB 0.353 38.393 38.000 0.067 0.000 1.396 203 I HN 0.309 nan 8.210 nan 0.000 0.571 204 L N 7.435 128.707 121.223 0.082 0.000 2.362 204 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 204 L C -1.877 175.027 176.870 0.056 0.000 0.998 204 L CA -1.419 53.462 54.840 0.069 0.000 0.820 204 L CB 1.954 44.045 42.059 0.054 0.000 1.270 204 L HN 0.321 nan 8.230 nan 0.000 0.415 205 P HA -0.045 nan 4.420 nan 0.000 0.221 205 P C 0.970 178.314 177.300 0.073 0.000 1.150 205 P CA 0.931 64.065 63.100 0.057 0.000 0.800 205 P CB 0.260 31.989 31.700 0.049 0.000 0.787 206 G N 0.513 109.358 108.800 0.075 0.000 2.574 206 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.295 206 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.295 206 G C 0.119 175.078 174.900 0.098 0.000 1.300 206 G CA 0.597 45.750 45.100 0.088 0.000 0.944 206 G HN 0.403 nan 8.290 nan 0.000 0.551 207 L N -2.804 118.489 121.223 0.117 0.000 3.664 207 L HA 0.702 5.042 4.340 -0.000 0.000 0.341 207 L C 1.085 178.026 176.870 0.119 0.000 1.247 207 L CA 0.938 55.862 54.840 0.140 0.000 1.133 207 L CB 0.178 42.361 42.059 0.206 0.000 1.498 207 L HN 2.725 nan 8.230 nan 0.000 0.628 208 G N 0.604 109.480 108.800 0.125 0.000 2.472 208 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.205 208 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.205 208 G C -1.434 173.537 174.900 0.119 0.000 1.270 208 G CA -0.083 45.098 45.100 0.135 0.000 0.974 208 G HN 0.455 nan 8.290 nan 0.000 0.542 209 D N 0.994 121.453 120.400 0.099 0.000 2.380 209 D HA 0.681 5.321 4.640 -0.000 0.000 0.230 209 D C 1.432 177.689 176.300 -0.073 0.000 1.154 209 D CA 1.050 55.069 54.000 0.032 0.000 0.859 209 D CB 0.915 41.781 40.800 0.109 0.000 1.045 209 D HN 1.075 nan 8.370 nan 0.000 0.495 210 A N 3.867 126.655 122.820 -0.054 0.000 1.915 210 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 210 A C 2.120 179.602 177.584 -0.170 0.000 1.198 210 A CA 2.229 54.227 52.037 -0.064 0.000 0.647 210 A CB -1.350 17.692 19.000 0.070 0.000 0.825 210 A HN 0.677 nan 8.150 nan 0.000 0.456 211 G N -0.644 108.142 108.800 -0.022 0.000 2.469 211 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 211 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 211 G C 1.287 176.182 174.900 -0.008 0.000 1.150 211 G CA 1.597 46.760 45.100 0.105 0.000 0.763 211 G HN 0.662 nan 8.290 nan 0.000 0.561 212 D N -0.396 119.964 120.400 -0.067 0.000 2.117 212 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 212 D C 2.591 178.730 176.300 -0.269 0.000 0.982 212 D CA 0.647 54.589 54.000 -0.097 0.000 0.828 212 D CB 0.064 40.832 40.800 -0.054 0.000 0.967 212 D HN 0.041 nan 8.370 nan 0.000 0.464 213 R N 0.187 120.394 120.500 -0.489 0.000 2.115 213 R HA 0.078 4.418 4.340 -0.000 0.000 0.230 213 R C 2.044 177.784 176.300 -0.934 0.000 1.111 213 R CA 1.089 56.669 56.100 -0.867 0.000 0.976 213 R CB -0.777 28.541 30.300 -1.637 0.000 0.870 213 R HN 0.280 nan 8.270 nan 0.000 0.445 214 A N -0.465 121.814 122.820 -0.902 0.000 1.984 214 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 214 A C 1.059 178.055 177.584 -0.981 0.000 1.173 214 A CA 0.534 51.999 52.037 -0.952 0.000 0.673 214 A CB 0.031 18.232 19.000 -1.332 0.000 0.830 214 A HN 0.273 nan 8.150 nan 0.000 0.453 215 F N -0.998 118.911 119.950 -0.069 0.000 2.825 215 F HA 0.364 4.891 4.527 -0.000 0.000 0.322 215 F C 1.372 177.144 175.800 -0.047 0.000 1.127 215 F CA -0.510 57.467 58.000 -0.037 0.000 1.164 215 F CB -0.042 38.944 39.000 -0.024 0.000 1.101 215 F HN 0.171 nan 8.300 nan 0.000 0.529 216 G N 0.000 108.797 108.800 -0.005 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925