REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xtu_1_D 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 0.000 177.169 177.300 -0.218 0.000 1.155 2 P CA 0.000 62.893 63.100 -0.345 0.000 0.800 2 P CB 0.000 31.398 31.700 -0.503 0.000 0.726 3 L N 3.088 124.118 121.223 -0.323 0.000 2.305 3 L HA 0.638 4.979 4.340 0.002 0.000 0.284 3 L C -1.663 174.942 176.870 -0.442 0.000 1.013 3 L CA -0.527 54.170 54.840 -0.238 0.000 0.819 3 L CB 0.668 42.617 42.059 -0.183 0.000 1.227 3 L HN 0.310 nan 8.230 nan 0.000 0.417 4 Y N 4.432 124.505 120.300 -0.379 0.000 2.338 4 Y HA 0.529 5.080 4.550 0.003 0.000 0.328 4 Y C -0.308 175.425 175.900 -0.277 0.000 0.965 4 Y CA -0.795 57.008 58.100 -0.496 0.000 1.208 4 Y CB 1.952 39.644 38.460 -1.280 0.000 1.132 4 Y HN 0.270 nan 8.280 nan 0.000 0.469 5 V N 5.883 125.773 119.914 -0.039 0.000 2.294 5 V HA 0.245 4.366 4.120 0.002 0.000 0.272 5 V C -0.136 175.995 176.094 0.062 0.000 1.027 5 V CA -0.644 61.669 62.300 0.020 0.000 0.823 5 V CB 0.445 32.266 31.823 -0.003 0.000 1.030 5 V HN 0.512 nan 8.190 nan 0.000 0.457 6 I N 5.340 125.980 120.570 0.116 0.000 2.260 6 I HA 0.218 4.389 4.170 0.002 0.000 0.297 6 I C 0.381 176.561 176.117 0.104 0.000 1.143 6 I CA -0.164 61.220 61.300 0.140 0.000 1.271 6 I CB 0.227 38.350 38.000 0.205 0.000 1.461 6 I HN 0.684 nan 8.210 nan 0.000 0.530 7 D N 4.614 125.062 120.400 0.080 0.000 3.035 7 D HA 0.191 4.832 4.640 0.002 0.000 0.290 7 D C 0.128 176.464 176.300 0.061 0.000 1.360 7 D CA -0.501 53.538 54.000 0.064 0.000 0.862 7 D CB 0.258 41.086 40.800 0.047 0.000 1.078 7 D HN 0.269 nan 8.370 nan 0.000 0.487 8 K N 0.597 121.039 120.400 0.071 0.000 2.126 8 K HA 0.239 4.560 4.320 0.002 0.000 0.257 8 K C -1.612 175.020 176.600 0.054 0.000 1.007 8 K CA -1.892 54.431 56.287 0.061 0.000 0.928 8 K CB 0.796 33.337 32.500 0.068 0.000 1.013 8 K HN -0.180 nan 8.250 nan 0.000 0.473 9 P HA -0.259 nan 4.420 nan 0.000 0.216 9 P C 1.264 178.602 177.300 0.063 0.000 1.167 9 P CA 1.157 64.287 63.100 0.050 0.000 0.914 9 P CB 0.072 31.790 31.700 0.030 0.000 0.793 10 I N -0.636 119.949 120.570 0.025 0.000 2.264 10 I HA -0.234 3.937 4.170 0.002 0.000 0.248 10 I C 1.991 178.142 176.117 0.057 0.000 1.111 10 I CA 2.335 63.636 61.300 0.003 0.000 1.382 10 I CB -1.202 36.768 38.000 -0.050 0.000 1.060 10 I HN 0.049 nan 8.210 nan 0.000 0.418 11 T N -2.059 112.530 114.554 0.058 0.000 2.951 11 T HA -0.065 4.286 4.350 0.002 0.000 0.268 11 T C 1.974 176.719 174.700 0.075 0.000 1.073 11 T CA 1.149 63.288 62.100 0.065 0.000 1.134 11 T CB -0.706 68.205 68.868 0.072 0.000 0.884 11 T HN 0.372 nan 8.240 nan 0.000 0.479 12 L N 0.062 121.334 121.223 0.082 0.000 2.109 12 L HA 0.055 4.396 4.340 0.002 0.000 0.207 12 L C 2.788 179.709 176.870 0.084 0.000 1.086 12 L CA 1.648 56.530 54.840 0.070 0.000 0.760 12 L CB -0.708 41.388 42.059 0.062 0.000 0.910 12 L HN 0.391 nan 8.230 nan 0.000 0.437 13 H N 0.695 119.769 119.070 0.007 0.000 2.290 13 H HA -0.199 4.358 4.556 0.001 0.000 0.298 13 H C 2.259 177.585 175.328 -0.003 0.000 1.087 13 H CA 2.160 58.210 56.048 0.003 0.000 1.291 13 H CB 0.041 29.802 29.762 -0.001 0.000 1.369 13 H HN 0.173 nan 8.280 nan 0.000 0.492 14 I N -0.169 120.528 120.570 0.212 0.000 2.226 14 I HA -0.211 3.960 4.170 0.002 0.000 0.245 14 I C 2.371 178.487 176.117 -0.001 0.000 1.100 14 I CA 0.887 62.251 61.300 0.105 0.000 1.374 14 I CB -0.253 37.786 38.000 0.065 0.000 1.057 14 I HN 0.329 nan 8.210 nan 0.000 0.413 15 L N 0.635 121.863 121.223 0.009 0.000 2.079 15 L HA -0.194 4.147 4.340 0.002 0.000 0.210 15 L C 2.411 179.273 176.870 -0.013 0.000 1.081 15 L CA 2.108 56.945 54.840 -0.005 0.000 0.752 15 L CB -1.017 41.054 42.059 0.019 0.000 0.896 15 L HN 0.146 nan 8.230 nan 0.000 0.433 16 T N -0.342 114.193 114.554 -0.032 0.000 2.684 16 T HA -0.204 4.147 4.350 0.002 0.000 0.267 16 T C 1.794 176.466 174.700 -0.045 0.000 1.036 16 T CA 1.769 63.841 62.100 -0.047 0.000 1.148 16 T CB -0.220 68.589 68.868 -0.098 0.000 0.863 16 T HN 0.514 nan 8.240 nan 0.000 0.436 17 Q N 0.634 120.385 119.800 -0.081 0.000 2.135 17 Q HA -0.025 4.316 4.340 0.002 0.000 0.204 17 Q C 2.493 178.504 176.000 0.019 0.000 0.981 17 Q CA 1.088 56.867 55.803 -0.040 0.000 0.856 17 Q CB -0.537 28.171 28.738 -0.051 0.000 0.902 17 Q HN 0.496 nan 8.270 nan 0.000 0.425 18 L N 0.142 121.354 121.223 -0.018 0.000 2.056 18 L HA -0.161 4.181 4.340 0.002 0.000 0.207 18 L C 2.652 179.636 176.870 0.190 0.000 1.078 18 L CA 1.101 55.948 54.840 0.012 0.000 0.749 18 L CB -0.331 41.630 42.059 -0.164 0.000 0.901 18 L HN 0.157 nan 8.230 nan 0.000 0.433 19 R N -0.165 120.392 120.500 0.094 0.000 2.092 19 R HA -0.123 4.218 4.340 0.002 0.000 0.231 19 R C 0.579 176.914 176.300 0.059 0.000 1.119 19 R CA 0.596 56.746 56.100 0.083 0.000 0.970 19 R CB -0.379 29.948 30.300 0.045 0.000 0.864 19 R HN 0.176 nan 8.270 nan 0.000 0.440 20 D N 1.904 122.335 120.400 0.051 0.000 2.433 20 D HA -0.088 4.553 4.640 0.002 0.000 0.274 20 D C 0.830 177.125 176.300 -0.008 0.000 1.344 20 D CA 0.374 54.394 54.000 0.033 0.000 0.989 20 D CB 0.531 41.373 40.800 0.070 0.000 1.116 20 D HN 0.214 nan 8.370 nan 0.000 0.533 21 K N 2.714 123.027 120.400 -0.144 0.000 2.362 21 K HA -0.240 4.081 4.320 0.002 0.000 0.202 21 K C 0.803 177.230 176.600 -0.288 0.000 1.045 21 K CA 1.284 57.416 56.287 -0.258 0.000 0.936 21 K CB -0.353 31.906 32.500 -0.400 0.000 0.747 21 K HN 0.489 nan 8.250 nan 0.000 0.467 22 Y N 1.752 122.059 120.300 0.013 0.000 2.470 22 Y HA 0.091 4.642 4.550 0.001 0.000 0.302 22 Y C 0.071 175.985 175.900 0.022 0.000 1.194 22 Y CA -0.369 57.736 58.100 0.009 0.000 1.271 22 Y CB 0.435 38.899 38.460 0.006 0.000 1.092 22 Y HN -0.058 nan 8.280 nan 0.000 0.513 23 T N 1.865 116.494 114.554 0.125 0.000 2.733 23 T HA 0.074 4.425 4.350 0.002 0.000 0.294 23 T C -0.190 174.573 174.700 0.105 0.000 0.956 23 T CA -1.021 61.160 62.100 0.135 0.000 0.987 23 T CB 0.318 69.293 68.868 0.179 0.000 0.920 23 T HN 0.244 nan 8.240 nan 0.000 0.470 24 D N 2.434 122.889 120.400 0.091 0.000 2.362 24 D HA -0.062 4.579 4.640 0.002 0.000 0.238 24 D C 1.422 177.765 176.300 0.073 0.000 1.212 24 D CA -0.439 53.596 54.000 0.058 0.000 0.902 24 D CB 0.793 41.625 40.800 0.054 0.000 1.180 24 D HN 0.664 nan 8.370 nan 0.000 0.445 25 Q N 0.309 120.122 119.800 0.022 0.000 2.135 25 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 25 Q C 2.123 178.174 176.000 0.085 0.000 0.981 25 Q CA 1.285 57.098 55.803 0.016 0.000 0.856 25 Q CB -0.378 28.338 28.738 -0.036 0.000 0.902 25 Q HN 0.633 nan 8.270 nan 0.000 0.425 26 I N 1.441 122.055 120.570 0.072 0.000 2.142 26 I HA -0.262 3.909 4.170 0.002 0.000 0.240 26 I C 2.018 178.181 176.117 0.077 0.000 1.078 26 I CA 1.289 62.631 61.300 0.071 0.000 1.343 26 I CB -0.510 37.524 38.000 0.056 0.000 1.046 26 I HN 0.363 nan 8.210 nan 0.000 0.405 27 N N 0.376 119.127 118.700 0.084 0.000 2.396 27 N HA -0.151 4.590 4.740 0.002 0.000 0.180 27 N C 1.775 177.332 175.510 0.078 0.000 1.028 27 N CA 1.026 54.118 53.050 0.070 0.000 0.893 27 N CB -0.203 38.325 38.487 0.069 0.000 0.967 27 N HN 0.250 nan 8.380 nan 0.000 0.440 28 F N 2.622 122.557 119.950 -0.026 0.000 2.075 28 F HA -0.088 4.440 4.527 0.001 0.000 0.297 28 F C 2.446 178.217 175.800 -0.048 0.000 1.113 28 F CA 1.400 59.374 58.000 -0.043 0.000 1.218 28 F CB -0.034 38.920 39.000 -0.076 0.000 0.984 28 F HN -0.129 nan 8.300 nan 0.000 0.472 29 R N 0.374 120.935 120.500 0.101 0.000 2.083 29 R HA -0.167 4.174 4.340 0.002 0.000 0.237 29 R C 2.240 178.519 176.300 -0.035 0.000 1.137 29 R CA 1.833 57.942 56.100 0.015 0.000 0.951 29 R CB -0.484 29.850 30.300 0.057 0.000 0.851 29 R HN 0.290 nan 8.270 nan 0.000 0.434 30 K N 0.305 120.698 120.400 -0.011 0.000 2.074 30 K HA -0.134 4.187 4.320 0.002 0.000 0.209 30 K C 1.881 178.448 176.600 -0.054 0.000 1.048 30 K CA 1.326 57.602 56.287 -0.018 0.000 0.926 30 K CB -0.166 32.334 32.500 0.001 0.000 0.713 30 K HN 0.170 nan 8.250 nan 0.000 0.444 31 N N 0.922 119.566 118.700 -0.095 0.000 2.188 31 N HA -0.133 4.608 4.740 0.002 0.000 0.184 31 N C 1.704 177.122 175.510 -0.153 0.000 1.018 31 N CA 0.804 53.782 53.050 -0.120 0.000 0.858 31 N CB -0.145 38.244 38.487 -0.164 0.000 0.989 31 N HN 0.033 nan 8.380 nan 0.000 0.426 32 L N 0.896 121.989 121.223 -0.217 0.000 2.083 32 L HA -0.065 4.276 4.340 0.002 0.000 0.209 32 L C 2.143 178.964 176.870 -0.083 0.000 1.083 32 L CA 1.043 55.773 54.840 -0.183 0.000 0.752 32 L CB -0.608 41.330 42.059 -0.202 0.000 0.899 32 L HN -0.086 nan 8.230 nan 0.000 0.433 33 V N -0.783 119.096 119.914 -0.059 0.000 2.307 33 V HA -0.251 3.871 4.120 0.002 0.000 0.245 33 V C 2.687 178.757 176.094 -0.041 0.000 1.045 33 V CA 1.775 64.056 62.300 -0.032 0.000 1.024 33 V CB -0.633 31.180 31.823 -0.017 0.000 0.651 33 V HN 0.432 nan 8.190 nan 0.000 0.449 34 R N -0.338 120.134 120.500 -0.047 0.000 2.091 34 R HA -0.157 4.184 4.340 0.002 0.000 0.238 34 R C 2.338 178.610 176.300 -0.045 0.000 1.136 34 R CA 1.663 57.735 56.100 -0.048 0.000 0.959 34 R CB -0.298 29.976 30.300 -0.043 0.000 0.856 34 R HN 0.428 nan 8.270 nan 0.000 0.437 35 L N -0.581 120.616 121.223 -0.044 0.000 2.017 35 L HA -0.106 4.235 4.340 0.002 0.000 0.208 35 L C 2.516 179.374 176.870 -0.020 0.000 1.073 35 L CA 1.460 56.284 54.840 -0.026 0.000 0.745 35 L CB -0.800 41.242 42.059 -0.030 0.000 0.894 35 L HN 0.467 nan 8.230 nan 0.000 0.432 36 G N -0.474 108.310 108.800 -0.027 0.000 2.513 36 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 36 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 36 G C 1.705 176.572 174.900 -0.055 0.000 1.160 36 G CA 0.885 45.970 45.100 -0.026 0.000 0.767 36 G HN 0.269 nan 8.290 nan 0.000 0.571 37 R N -0.310 120.150 120.500 -0.067 0.000 2.083 37 R HA 0.011 4.352 4.340 0.002 0.000 0.237 37 R C 2.682 178.931 176.300 -0.084 0.000 1.137 37 R CA 1.352 57.391 56.100 -0.101 0.000 0.951 37 R CB -0.341 29.905 30.300 -0.091 0.000 0.851 37 R HN 0.434 nan 8.270 nan 0.000 0.434 38 I N 0.580 121.123 120.570 -0.044 0.000 2.142 38 I HA -0.307 3.865 4.170 0.002 0.000 0.240 38 I C 2.139 178.298 176.117 0.070 0.000 1.078 38 I CA 1.276 62.580 61.300 0.008 0.000 1.343 38 I CB -0.250 37.752 38.000 0.003 0.000 1.046 38 I HN 0.185 nan 8.210 nan 0.000 0.405 39 L N 0.444 121.688 121.223 0.036 0.000 2.127 39 L HA -0.176 4.166 4.340 0.002 0.000 0.211 39 L C 2.635 179.456 176.870 -0.081 0.000 1.089 39 L CA 1.469 56.330 54.840 0.035 0.000 0.757 39 L CB -1.193 40.890 42.059 0.040 0.000 0.899 39 L HN 0.359 nan 8.230 nan 0.000 0.434 40 G N -0.681 108.044 108.800 -0.126 0.000 2.433 40 G HA2 -0.365 3.596 3.960 0.002 0.000 0.216 40 G HA3 -0.365 3.596 3.960 0.002 0.000 0.216 40 G C 1.450 176.173 174.900 -0.295 0.000 1.186 40 G CA 0.915 45.837 45.100 -0.297 0.000 0.779 40 G HN 0.388 nan 8.290 nan 0.000 0.543 41 Y N 1.639 121.763 120.300 -0.294 0.000 2.114 41 Y HA -0.207 4.344 4.550 0.002 0.000 0.282 41 Y C 2.804 178.641 175.900 -0.105 0.000 1.165 41 Y CA 2.391 60.371 58.100 -0.200 0.000 1.148 41 Y CB -0.112 38.267 38.460 -0.135 0.000 0.972 41 Y HN 0.176 nan 8.280 nan 0.000 0.504 42 E N 0.616 120.781 120.200 -0.059 0.000 2.058 42 E HA -0.227 4.124 4.350 0.002 0.000 0.194 42 E C 2.406 178.935 176.600 -0.118 0.000 0.997 42 E CA 1.837 58.213 56.400 -0.041 0.000 0.801 42 E CB -0.547 29.294 29.700 0.235 0.000 0.746 42 E HN 0.652 nan 8.360 nan 0.000 0.450 43 I N 1.021 121.390 120.570 -0.336 0.000 2.226 43 I HA -0.271 3.900 4.170 0.002 0.000 0.245 43 I C 2.386 178.342 176.117 -0.267 0.000 1.100 43 I CA 0.817 61.782 61.300 -0.559 0.000 1.374 43 I CB -0.262 37.260 38.000 -0.796 0.000 1.057 43 I HN -0.020 nan 8.210 nan 0.000 0.413 44 S N 1.085 116.695 115.700 -0.149 0.000 2.372 44 S HA -0.219 4.252 4.470 0.002 0.000 0.227 44 S C 1.624 176.147 174.600 -0.129 0.000 1.044 44 S CA 1.664 59.815 58.200 -0.082 0.000 1.050 44 S CB -0.476 62.640 63.200 -0.140 0.000 0.901 44 S HN 0.479 nan 8.310 nan 0.000 0.447 45 N N 0.885 119.460 118.700 -0.207 0.000 2.573 45 N HA -0.044 4.698 4.740 0.002 0.000 0.187 45 N C 1.614 177.141 175.510 0.028 0.000 1.107 45 N CA 1.364 54.335 53.050 -0.132 0.000 0.918 45 N CB -0.371 37.998 38.487 -0.196 0.000 0.966 45 N HN 0.717 nan 8.380 nan 0.000 0.448 46 T N -2.566 112.023 114.554 0.059 0.000 3.044 46 T HA 0.210 4.561 4.350 0.002 0.000 0.250 46 T C 0.978 175.768 174.700 0.150 0.000 1.081 46 T CA -0.248 61.956 62.100 0.173 0.000 1.040 46 T CB 0.161 69.173 68.868 0.240 0.000 0.962 46 T HN -0.048 nan 8.240 nan 0.000 0.506 47 L N 2.300 123.564 121.223 0.068 0.000 2.499 47 L HA 0.166 4.507 4.340 0.002 0.000 0.281 47 L C 0.675 177.640 176.870 0.158 0.000 1.234 47 L CA -0.117 54.755 54.840 0.055 0.000 0.839 47 L CB 0.227 42.276 42.059 -0.017 0.000 1.104 47 L HN 0.288 nan 8.230 nan 0.000 0.500 48 D N 1.293 121.750 120.400 0.095 0.000 2.389 48 D HA 0.202 4.843 4.640 0.002 0.000 0.247 48 D C -0.849 175.529 176.300 0.129 0.000 1.128 48 D CA 0.304 54.343 54.000 0.066 0.000 0.884 48 D CB 0.738 41.546 40.800 0.013 0.000 1.194 48 D HN 0.315 nan 8.370 nan 0.000 0.441 49 Y N -0.028 120.278 120.300 0.010 0.000 2.644 49 Y HA 0.586 5.137 4.550 0.002 0.000 0.338 49 Y C -0.850 175.055 175.900 0.008 0.000 1.119 49 Y CA -1.069 57.033 58.100 0.005 0.000 1.060 49 Y CB 1.059 39.521 38.460 0.004 0.000 1.294 49 Y HN 0.031 nan 8.280 nan 0.000 0.472 50 E N 1.653 121.962 120.200 0.182 0.000 2.244 50 E HA 0.482 4.833 4.350 0.002 0.000 0.266 50 E C -0.984 175.727 176.600 0.185 0.000 0.914 50 E CA -0.812 55.637 56.400 0.081 0.000 0.794 50 E CB 3.059 32.790 29.700 0.051 0.000 1.210 50 E HN 0.707 nan 8.360 nan 0.000 0.414 51 I N 1.580 122.215 120.570 0.109 0.000 2.396 51 I HA 0.287 4.458 4.170 0.002 0.000 0.292 51 I C 0.484 176.643 176.117 0.071 0.000 0.999 51 I CA -0.798 60.573 61.300 0.118 0.000 1.310 51 I CB 1.178 39.232 38.000 0.089 0.000 1.404 51 I HN 0.269 nan 8.210 nan 0.000 0.496 52 V N 2.288 122.240 119.914 0.063 0.000 3.156 52 V HA 0.629 4.750 4.120 0.002 0.000 0.310 52 V C -0.884 175.230 176.094 0.033 0.000 1.234 52 V CA -0.709 61.616 62.300 0.041 0.000 1.065 52 V CB 2.065 33.911 31.823 0.038 0.000 1.088 52 V HN 0.786 nan 8.190 nan 0.000 0.451 53 E N -0.564 119.650 120.200 0.024 0.000 2.244 53 E HA 0.783 5.134 4.350 0.002 0.000 0.266 53 E C -1.950 174.660 176.600 0.016 0.000 0.914 53 E CA -0.761 55.650 56.400 0.019 0.000 0.794 53 E CB 2.508 32.218 29.700 0.016 0.000 1.210 53 E HN 0.763 nan 8.360 nan 0.000 0.414 54 V N 2.059 121.981 119.914 0.013 0.000 3.048 54 V HA 0.307 4.428 4.120 0.002 0.000 0.303 54 V C -1.517 174.582 176.094 0.008 0.000 1.214 54 V CA -0.536 61.770 62.300 0.011 0.000 0.984 54 V CB 2.181 34.010 31.823 0.010 0.000 1.054 54 V HN 0.763 nan 8.190 nan 0.000 0.430 55 E N 2.149 122.353 120.200 0.007 0.000 2.191 55 E HA 0.616 4.967 4.350 0.002 0.000 0.278 55 E C -0.472 176.130 176.600 0.005 0.000 0.972 55 E CA -0.374 56.029 56.400 0.006 0.000 0.804 55 E CB 1.744 31.447 29.700 0.005 0.000 1.110 55 E HN 0.914 nan 8.360 nan 0.000 0.394 56 T N 0.589 115.145 114.554 0.004 0.000 2.944 56 T HA 0.343 4.694 4.350 0.002 0.000 0.284 56 T C -1.938 172.763 174.700 0.002 0.000 1.010 56 T CA -1.813 60.289 62.100 0.003 0.000 1.025 56 T CB 1.383 70.253 68.868 0.003 0.000 1.079 56 T HN 0.197 nan 8.240 nan 0.000 0.516 57 P HA 0.031 nan 4.420 nan 0.000 0.220 57 P C 1.067 178.368 177.300 0.002 0.000 1.144 57 P CA 0.841 63.942 63.100 0.001 0.000 0.800 57 P CB -0.068 31.633 31.700 0.001 0.000 0.772 58 L N -2.015 119.209 121.223 0.002 0.000 2.645 58 L HA 0.164 4.505 4.340 0.002 0.000 0.235 58 L C 1.289 178.161 176.870 0.002 0.000 1.150 58 L CA 0.443 55.284 54.840 0.002 0.000 0.911 58 L CB -1.181 40.879 42.059 0.002 0.000 1.077 58 L HN 0.138 nan 8.230 nan 0.000 0.438 59 G N 0.990 109.792 108.800 0.003 0.000 2.203 59 G HA2 -0.267 3.695 3.960 0.002 0.000 0.263 59 G HA3 -0.267 3.695 3.960 0.002 0.000 0.263 59 G C 0.202 175.104 174.900 0.003 0.000 1.012 59 G CA 0.506 45.608 45.100 0.003 0.000 0.749 59 G HN 0.356 nan 8.290 nan 0.000 0.512 60 V N -4.061 115.855 119.914 0.004 0.000 2.919 60 V HA 0.910 5.032 4.120 0.002 0.000 0.316 60 V C -0.033 176.065 176.094 0.005 0.000 1.077 60 V CA -1.683 60.620 62.300 0.004 0.000 0.977 60 V CB 1.918 33.744 31.823 0.004 0.000 1.039 60 V HN 0.237 nan 8.190 nan 0.000 0.441 61 K N 1.549 121.953 120.400 0.006 0.000 2.164 61 K HA 0.736 5.057 4.320 0.002 0.000 0.258 61 K C -0.586 176.019 176.600 0.009 0.000 0.951 61 K CA -0.397 55.895 56.287 0.007 0.000 0.844 61 K CB 1.943 34.448 32.500 0.008 0.000 1.099 61 K HN 0.986 nan 8.250 nan 0.000 0.435 62 T N 0.799 115.359 114.554 0.010 0.000 2.868 62 T HA 0.299 4.650 4.350 0.002 0.000 0.306 62 T C -1.282 173.426 174.700 0.014 0.000 1.224 62 T CA -0.876 61.230 62.100 0.011 0.000 1.012 62 T CB 1.108 69.981 68.868 0.010 0.000 1.221 62 T HN 0.409 nan 8.240 nan 0.000 0.499 63 K N 1.165 121.576 120.400 0.018 0.000 2.154 63 K HA 0.652 4.973 4.320 0.002 0.000 0.264 63 K C 0.281 176.895 176.600 0.023 0.000 1.008 63 K CA -0.537 55.764 56.287 0.023 0.000 0.937 63 K CB 1.235 33.752 32.500 0.029 0.000 1.002 63 K HN 0.757 nan 8.250 nan 0.000 0.469 64 G N 0.101 108.918 108.800 0.029 0.000 2.788 64 G HA2 0.525 4.486 3.960 0.002 0.000 0.293 64 G HA3 0.525 4.486 3.960 0.002 0.000 0.293 64 G C -1.516 173.407 174.900 0.038 0.000 1.392 64 G CA -0.541 44.572 45.100 0.023 0.000 0.810 64 G HN 0.353 nan 8.290 nan 0.000 0.508 65 V N 0.273 120.196 119.914 0.015 0.000 2.815 65 V HA 0.698 4.819 4.120 0.002 0.000 0.314 65 V C -1.201 174.906 176.094 0.023 0.000 1.064 65 V CA -0.568 61.747 62.300 0.025 0.000 0.952 65 V CB 2.050 33.801 31.823 -0.119 0.000 1.020 65 V HN 0.745 nan 8.190 nan 0.000 0.439 66 D N 2.561 123.005 120.400 0.074 0.000 2.478 66 D HA 0.337 4.978 4.640 0.002 0.000 0.240 66 D C -0.710 175.647 176.300 0.095 0.000 1.364 66 D CA -0.324 53.710 54.000 0.058 0.000 0.987 66 D CB 1.277 42.108 40.800 0.052 0.000 1.328 66 D HN 0.430 nan 8.370 nan 0.000 0.584 67 I N 4.181 124.789 120.570 0.062 0.000 2.213 67 I HA 0.036 4.207 4.170 0.002 0.000 0.295 67 I C 2.015 178.163 176.117 0.052 0.000 1.172 67 I CA -0.119 61.233 61.300 0.087 0.000 1.443 67 I CB 0.298 38.325 38.000 0.046 0.000 1.491 67 I HN 0.400 nan 8.210 nan 0.000 0.652 68 T N -0.897 113.688 114.554 0.052 0.000 2.803 68 T HA -0.215 4.136 4.350 0.002 0.000 0.269 68 T C 1.356 176.060 174.700 0.006 0.000 1.052 68 T CA 1.190 63.305 62.100 0.025 0.000 1.136 68 T CB -0.176 68.705 68.868 0.022 0.000 0.864 68 T HN 0.367 nan 8.240 nan 0.000 0.467 69 D N 1.173 121.576 120.400 0.004 0.000 2.354 69 D HA 0.010 4.651 4.640 0.002 0.000 0.216 69 D C 1.707 177.967 176.300 -0.067 0.000 0.970 69 D CA 0.332 54.312 54.000 -0.033 0.000 0.905 69 D CB -0.431 40.348 40.800 -0.036 0.000 0.903 69 D HN 0.446 nan 8.370 nan 0.000 0.508 70 L N 0.269 121.474 121.223 -0.030 0.000 2.549 70 L HA -0.094 4.247 4.340 0.002 0.000 0.230 70 L C 1.418 178.272 176.870 -0.027 0.000 1.162 70 L CA 0.593 55.424 54.840 -0.016 0.000 0.834 70 L CB -0.151 41.938 42.059 0.050 0.000 0.947 70 L HN 0.054 nan 8.230 nan 0.000 0.452 71 N N -0.351 118.328 118.700 -0.034 0.000 2.254 71 N HA 0.039 4.780 4.740 0.002 0.000 0.190 71 N C 0.096 175.575 175.510 -0.053 0.000 1.107 71 N CA 0.225 53.256 53.050 -0.031 0.000 0.869 71 N CB 0.403 38.880 38.487 -0.016 0.000 0.983 71 N HN 0.325 nan 8.380 nan 0.000 0.487 72 N N 1.124 119.776 118.700 -0.079 0.000 2.806 72 N HA 0.308 5.049 4.740 0.002 0.000 0.315 72 N C -0.690 174.736 175.510 -0.140 0.000 1.738 72 N CA 0.025 53.023 53.050 -0.087 0.000 0.993 72 N CB 1.210 39.657 38.487 -0.066 0.000 1.324 72 N HN 0.140 nan 8.380 nan 0.000 0.493 73 I N 0.417 120.884 120.570 -0.170 0.000 2.465 73 I HA 0.411 4.582 4.170 0.002 0.000 0.291 73 I C -0.531 175.482 176.117 -0.172 0.000 1.014 73 I CA -1.021 60.125 61.300 -0.257 0.000 1.093 73 I CB 2.529 40.248 38.000 -0.468 0.000 1.267 73 I HN -0.264 nan 8.210 nan 0.000 0.431 74 V N 7.112 126.933 119.914 -0.156 0.000 2.443 74 V HA 0.451 4.572 4.120 0.002 0.000 0.293 74 V C -0.144 175.894 176.094 -0.093 0.000 1.021 74 V CA -0.408 61.835 62.300 -0.095 0.000 0.848 74 V CB 1.998 33.781 31.823 -0.066 0.000 0.998 74 V HN 0.477 nan 8.190 nan 0.000 0.424 75 I N 5.769 126.301 120.570 -0.063 0.000 2.336 75 I HA 0.465 4.636 4.170 0.002 0.000 0.292 75 I C -0.361 175.747 176.117 -0.016 0.000 0.991 75 I CA -0.357 60.920 61.300 -0.039 0.000 1.227 75 I CB 1.571 39.568 38.000 -0.005 0.000 1.366 75 I HN 0.415 nan 8.210 nan 0.000 0.466 76 I N 6.169 126.732 120.570 -0.012 0.000 2.321 76 I HA 0.203 4.374 4.170 0.002 0.000 0.291 76 I C 0.040 176.164 176.117 0.012 0.000 0.998 76 I CA -0.449 60.848 61.300 -0.006 0.000 1.227 76 I CB 1.090 39.078 38.000 -0.019 0.000 1.368 76 I HN 0.543 nan 8.210 nan 0.000 0.466 77 N N 7.238 125.953 118.700 0.025 0.000 2.420 77 N HA 0.285 5.026 4.740 0.002 0.000 0.249 77 N C 0.685 176.223 175.510 0.046 0.000 1.033 77 N CA -0.108 52.971 53.050 0.047 0.000 0.944 77 N CB 1.291 39.816 38.487 0.065 0.000 1.113 77 N HN 0.595 nan 8.380 nan 0.000 0.502 78 I N 3.817 124.416 120.570 0.048 0.000 3.111 78 I HA -0.062 4.109 4.170 0.002 0.000 0.272 78 I C 0.725 176.893 176.117 0.084 0.000 1.268 78 I CA 0.377 61.700 61.300 0.037 0.000 1.467 78 I CB -0.123 37.903 38.000 0.043 0.000 1.087 78 I HN 0.546 nan 8.210 nan 0.000 0.467 79 L N -1.379 119.914 121.223 0.117 0.000 1.437 79 L HA -0.342 3.999 4.340 0.002 0.000 0.353 79 L C 0.972 177.955 176.870 0.187 0.000 1.016 79 L CA -0.066 54.869 54.840 0.159 0.000 1.221 79 L CB -0.671 41.519 42.059 0.219 0.000 0.476 79 L HN 0.282 nan 8.230 nan 0.000 0.219 80 R N -1.259 119.347 120.500 0.177 0.000 3.923 80 R HA -0.333 4.008 4.340 0.002 0.000 0.400 80 R C 1.096 177.648 176.300 0.420 0.000 0.241 80 R CA 1.524 57.759 56.100 0.224 0.000 1.284 80 R CB -1.671 28.770 30.300 0.234 0.000 1.006 80 R HN 1.055 nan 8.270 nan 0.000 0.559 81 A N 0.434 123.513 122.820 0.432 0.000 2.076 81 A HA -0.035 4.286 4.320 0.002 0.000 0.220 81 A C 2.213 179.940 177.584 0.238 0.000 1.160 81 A CA 2.429 54.669 52.037 0.337 0.000 0.653 81 A CB -0.695 18.440 19.000 0.225 0.000 0.801 81 A HN 0.704 nan 8.150 nan 0.000 0.455 82 A N -0.533 122.407 122.820 0.201 0.000 2.015 82 A HA 0.087 4.408 4.320 0.002 0.000 0.219 82 A C 2.129 179.795 177.584 0.138 0.000 1.163 82 A CA 1.396 53.518 52.037 0.142 0.000 0.646 82 A CB -0.788 18.281 19.000 0.115 0.000 0.806 82 A HN 0.359 nan 8.150 nan 0.000 0.448 83 V N 0.785 120.806 119.914 0.179 0.000 2.233 83 V HA -0.262 3.859 4.120 0.002 0.000 0.252 83 V C 0.043 176.215 176.094 0.130 0.000 1.063 83 V CA 2.861 65.256 62.300 0.158 0.000 1.032 83 V CB -1.732 30.210 31.823 0.197 0.000 0.645 83 V HN 0.410 nan 8.190 nan 0.000 0.446 84 P HA -0.136 nan 4.420 nan 0.000 0.216 84 P C 1.851 179.179 177.300 0.046 0.000 1.150 84 P CA 1.121 64.273 63.100 0.086 0.000 0.837 84 P CB -0.074 31.670 31.700 0.072 0.000 0.786 85 L N -0.595 120.658 121.223 0.049 0.000 2.056 85 L HA -0.103 4.238 4.340 0.002 0.000 0.207 85 L C 2.162 179.052 176.870 0.034 0.000 1.078 85 L CA 1.780 56.638 54.840 0.030 0.000 0.749 85 L CB -1.162 40.921 42.059 0.040 0.000 0.901 85 L HN -0.195 nan 8.230 nan 0.000 0.433 86 V N -0.240 119.705 119.914 0.052 0.000 2.407 86 V HA -0.255 3.866 4.120 0.002 0.000 0.248 86 V C 2.614 178.733 176.094 0.042 0.000 1.055 86 V CA 1.668 63.998 62.300 0.050 0.000 1.049 86 V CB -0.657 31.201 31.823 0.060 0.000 0.662 86 V HN 0.538 nan 8.190 nan 0.000 0.455 87 E N 1.253 121.478 120.200 0.042 0.000 2.085 87 E HA -0.169 4.182 4.350 0.002 0.000 0.194 87 E C 2.188 178.793 176.600 0.008 0.000 0.994 87 E CA 1.889 58.307 56.400 0.030 0.000 0.801 87 E CB -0.862 28.860 29.700 0.037 0.000 0.743 87 E HN 0.469 nan 8.360 nan 0.000 0.453 88 G N 0.535 109.334 108.800 -0.001 0.000 2.402 88 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 88 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 88 G C 1.656 176.527 174.900 -0.047 0.000 1.162 88 G CA 0.870 45.953 45.100 -0.028 0.000 0.777 88 G HN 0.307 nan 8.290 nan 0.000 0.539 89 L N -0.029 121.184 121.223 -0.017 0.000 2.012 89 L HA -0.049 4.292 4.340 0.002 0.000 0.210 89 L C 2.937 179.820 176.870 0.022 0.000 1.073 89 L CA 0.685 55.526 54.840 0.001 0.000 0.748 89 L CB -0.438 41.666 42.059 0.075 0.000 0.891 89 L HN 0.190 nan 8.230 nan 0.000 0.431 90 L N -0.473 120.775 121.223 0.041 0.000 2.079 90 L HA -0.220 4.122 4.340 0.002 0.000 0.210 90 L C 2.668 179.536 176.870 -0.003 0.000 1.081 90 L CA 1.050 55.920 54.840 0.051 0.000 0.752 90 L CB -0.573 41.510 42.059 0.040 0.000 0.896 90 L HN 0.221 nan 8.230 nan 0.000 0.433 91 K N 0.163 120.538 120.400 -0.042 0.000 2.209 91 K HA -0.073 4.248 4.320 0.002 0.000 0.204 91 K C 2.084 178.602 176.600 -0.136 0.000 1.048 91 K CA 1.337 57.583 56.287 -0.068 0.000 0.940 91 K CB -0.397 32.065 32.500 -0.064 0.000 0.729 91 K HN 0.312 nan 8.250 nan 0.000 0.451 92 A N 0.195 122.868 122.820 -0.245 0.000 1.930 92 A HA 0.035 4.356 4.320 0.002 0.000 0.215 92 A C 0.746 177.942 177.584 -0.646 0.000 1.176 92 A CA 0.578 52.309 52.037 -0.510 0.000 0.632 92 A CB -0.138 18.397 19.000 -0.776 0.000 0.819 92 A HN 0.192 nan 8.150 nan 0.000 0.445 93 F N -0.549 119.361 119.950 -0.066 0.000 2.371 93 F HA 0.331 4.859 4.527 0.002 0.000 0.343 93 F C -1.842 173.927 175.800 -0.051 0.000 1.150 93 F CA -1.959 55.998 58.000 -0.072 0.000 1.220 93 F CB 1.167 40.106 39.000 -0.101 0.000 1.475 93 F HN 0.076 nan 8.300 nan 0.000 0.521 94 P HA -0.221 nan 4.420 nan 0.000 0.217 94 P C 0.674 178.004 177.300 0.051 0.000 1.151 94 P CA 1.680 64.805 63.100 0.041 0.000 0.849 94 P CB 0.142 31.852 31.700 0.017 0.000 0.787 95 K N -1.160 119.278 120.400 0.064 0.000 2.520 95 K HA 0.344 4.665 4.320 0.002 0.000 0.205 95 K C 0.430 177.045 176.600 0.025 0.000 1.035 95 K CA -0.400 55.909 56.287 0.036 0.000 1.188 95 K CB 0.238 32.754 32.500 0.026 0.000 0.894 95 K HN 0.077 nan 8.250 nan 0.000 0.497 96 A N 1.518 124.365 122.820 0.045 0.000 2.327 96 A HA 0.345 4.666 4.320 0.002 0.000 0.283 96 A C -0.098 177.485 177.584 -0.001 0.000 1.127 96 A CA -0.477 51.562 52.037 0.003 0.000 0.810 96 A CB 0.454 19.469 19.000 0.024 0.000 1.066 96 A HN 0.259 nan 8.150 nan 0.000 0.492 97 R N 0.291 120.777 120.500 -0.024 0.000 2.549 97 R HA 0.505 4.846 4.340 0.002 0.000 0.267 97 R C -0.219 176.074 176.300 -0.012 0.000 1.045 97 R CA -0.406 55.686 56.100 -0.014 0.000 1.115 97 R CB 0.944 31.231 30.300 -0.021 0.000 1.121 97 R HN 0.857 nan 8.270 nan 0.000 0.543 98 Q N 0.303 120.103 119.800 0.000 0.000 2.331 98 Q HA 0.531 4.872 4.340 0.002 0.000 0.272 98 Q C -1.404 174.601 176.000 0.008 0.000 1.062 98 Q CA -0.724 55.083 55.803 0.006 0.000 0.806 98 Q CB 2.370 31.121 28.738 0.022 0.000 1.312 98 Q HN 0.797 nan 8.270 nan 0.000 0.431 99 G N 0.745 109.546 108.800 0.002 0.000 2.630 99 G HA2 0.688 4.649 3.960 0.002 0.000 0.296 99 G HA3 0.688 4.649 3.960 0.002 0.000 0.296 99 G C -1.243 173.661 174.900 0.007 0.000 1.285 99 G CA -0.357 44.740 45.100 -0.004 0.000 0.958 99 G HN 0.844 nan 8.290 nan 0.000 0.479 100 V N -1.569 118.346 119.914 0.002 0.000 2.760 100 V HA 0.791 4.912 4.120 0.002 0.000 0.309 100 V C -0.884 175.181 176.094 -0.048 0.000 1.077 100 V CA -0.989 61.326 62.300 0.026 0.000 0.910 100 V CB 1.587 33.493 31.823 0.140 0.000 1.008 100 V HN 0.659 nan 8.190 nan 0.000 0.424 101 I N 5.024 125.559 120.570 -0.059 0.000 2.595 101 I HA 0.456 4.627 4.170 0.002 0.000 0.275 101 I C 0.952 176.961 176.117 -0.180 0.000 1.092 101 I CA -0.461 60.761 61.300 -0.130 0.000 1.145 101 I CB 1.495 39.429 38.000 -0.110 0.000 1.276 101 I HN 0.913 nan 8.210 nan 0.000 0.497 102 G N 4.835 113.460 108.800 -0.292 0.000 2.367 102 G HA2 0.478 4.439 3.960 0.002 0.000 0.282 102 G HA3 0.478 4.439 3.960 0.002 0.000 0.282 102 G C -0.014 174.244 174.900 -1.070 0.000 1.140 102 G CA -0.025 44.630 45.100 -0.742 0.000 1.088 102 G HN 0.653 nan 8.290 nan 0.000 0.431 103 A N 2.537 125.080 122.820 -0.461 0.000 2.365 103 A HA 0.871 5.192 4.320 0.002 0.000 0.318 103 A C -0.078 177.545 177.584 0.065 0.000 1.091 103 A CA -0.629 51.293 52.037 -0.191 0.000 0.763 103 A CB 1.861 20.808 19.000 -0.088 0.000 1.248 103 A HN 0.697 nan 8.150 nan 0.000 0.442 104 S N 0.889 116.716 115.700 0.212 0.000 2.736 104 S HA 0.451 4.923 4.470 0.002 0.000 0.285 104 S C -0.177 174.574 174.600 0.253 0.000 1.163 104 S CA -0.772 57.588 58.200 0.267 0.000 1.025 104 S CB 1.263 64.683 63.200 0.368 0.000 1.030 104 S HN 0.943 nan 8.310 nan 0.000 0.486 105 R N 0.990 121.590 120.500 0.168 0.000 2.679 105 R HA 0.558 4.899 4.340 0.002 0.000 0.269 105 R C -0.768 175.644 176.300 0.187 0.000 1.076 105 R CA -0.592 55.598 56.100 0.150 0.000 1.160 105 R CB 0.164 30.509 30.300 0.075 0.000 1.054 105 R HN 0.286 nan 8.270 nan 0.000 0.507 106 V N 2.739 122.780 119.914 0.211 0.000 2.408 106 V HA 0.079 4.200 4.120 0.002 0.000 0.267 106 V C 0.138 176.306 176.094 0.125 0.000 1.047 106 V CA -0.476 61.936 62.300 0.186 0.000 0.937 106 V CB 0.911 32.874 31.823 0.233 0.000 0.999 106 V HN 0.719 nan 8.190 nan 0.000 0.472 107 E N 4.256 124.523 120.200 0.112 0.000 2.351 107 E HA 0.301 4.652 4.350 0.002 0.000 0.266 107 E C -0.216 176.446 176.600 0.103 0.000 1.031 107 E CA 0.158 56.627 56.400 0.115 0.000 0.911 107 E CB 1.418 31.202 29.700 0.139 0.000 0.986 107 E HN 0.638 nan 8.360 nan 0.000 0.446 108 V N -0.052 119.923 119.914 0.101 0.000 3.049 108 V HA 0.455 4.576 4.120 0.002 0.000 0.309 108 V C -0.462 175.680 176.094 0.080 0.000 1.148 108 V CA -1.159 61.190 62.300 0.080 0.000 0.990 108 V CB 2.623 34.487 31.823 0.069 0.000 1.039 108 V HN 0.383 nan 8.190 nan 0.000 0.430 109 D N 2.164 122.600 120.400 0.060 0.000 2.427 109 D HA 0.603 5.244 4.640 0.002 0.000 0.226 109 D C 0.216 176.537 176.300 0.036 0.000 1.076 109 D CA 0.375 54.405 54.000 0.050 0.000 0.849 109 D CB 1.480 42.301 40.800 0.035 0.000 1.052 109 D HN 1.072 nan 8.370 nan 0.000 0.515 110 G N 2.545 111.365 108.800 0.033 0.000 2.521 110 G HA2 0.201 4.162 3.960 0.002 0.000 0.323 110 G HA3 0.201 4.162 3.960 0.002 0.000 0.323 110 G C 0.891 175.799 174.900 0.013 0.000 1.211 110 G CA -0.421 44.692 45.100 0.021 0.000 0.979 110 G HN 0.383 nan 8.290 nan 0.000 0.490 111 K N -0.362 120.043 120.400 0.007 0.000 2.025 111 K HA -0.003 4.318 4.320 0.002 0.000 0.207 111 K C 0.725 177.324 176.600 -0.002 0.000 1.049 111 K CA 1.163 57.451 56.287 0.003 0.000 0.933 111 K CB 0.026 32.527 32.500 0.001 0.000 0.714 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N -0.110 120.086 120.200 -0.007 0.000 2.446 112 E HA 0.219 4.570 4.350 0.002 0.000 0.251 112 E C -0.799 175.787 176.600 -0.024 0.000 1.087 112 E CA -0.774 55.616 56.400 -0.017 0.000 0.937 112 E CB 1.089 30.773 29.700 -0.026 0.000 1.254 112 E HN -0.246 nan 8.360 nan 0.000 0.479 113 V N 2.536 122.424 119.914 -0.043 0.000 2.470 113 V HA 0.149 4.270 4.120 0.002 0.000 0.276 113 V C -2.062 173.975 176.094 -0.095 0.000 1.040 113 V CA -1.327 60.935 62.300 -0.063 0.000 1.008 113 V CB -0.026 31.744 31.823 -0.088 0.000 0.990 113 V HN 0.522 nan 8.190 nan 0.000 0.477 114 P HA 0.184 nan 4.420 nan 0.000 0.268 114 P C 0.251 177.453 177.300 -0.164 0.000 1.208 114 P CA -0.071 62.985 63.100 -0.072 0.000 0.777 114 P CB 0.719 32.407 31.700 -0.021 0.000 0.875 115 K N 0.678 121.014 120.400 -0.106 0.000 2.425 115 K HA 0.117 4.438 4.320 0.002 0.000 0.201 115 K C -0.045 176.645 176.600 0.149 0.000 1.128 115 K CA 0.227 56.452 56.287 -0.104 0.000 1.000 115 K CB 0.532 33.007 32.500 -0.043 0.000 0.961 115 K HN 0.635 nan 8.250 nan 0.000 0.555 116 D N -0.337 120.111 120.400 0.079 0.000 2.706 116 D HA 0.146 4.787 4.640 0.002 0.000 0.225 116 D C -0.777 175.551 176.300 0.046 0.000 1.241 116 D CA -0.527 53.524 54.000 0.084 0.000 0.784 116 D CB 1.311 42.153 40.800 0.069 0.000 1.521 116 D HN -0.274 nan 8.370 nan 0.000 0.461 117 M N 0.731 120.354 119.600 0.038 0.000 2.796 117 M HA 0.383 4.865 4.480 0.002 0.000 0.303 117 M C -0.835 175.469 176.300 0.007 0.000 1.240 117 M CA -0.539 54.780 55.300 0.033 0.000 0.831 117 M CB 1.335 33.957 32.600 0.037 0.000 1.750 117 M HN 0.354 nan 8.290 nan 0.000 0.484 118 D N 0.817 121.227 120.400 0.017 0.000 2.232 118 D HA 0.575 5.216 4.640 0.002 0.000 0.242 118 D C -1.194 175.032 176.300 -0.124 0.000 1.093 118 D CA -0.030 53.917 54.000 -0.088 0.000 0.845 118 D CB 1.253 42.036 40.800 -0.028 0.000 1.124 118 D HN 0.175 nan 8.370 nan 0.000 0.467 119 V N 3.897 123.631 119.914 -0.300 0.000 2.680 119 V HA 0.465 4.586 4.120 0.002 0.000 0.309 119 V C -0.936 174.915 176.094 -0.405 0.000 1.052 119 V CA -0.746 61.448 62.300 -0.177 0.000 0.908 119 V CB 1.317 33.101 31.823 -0.066 0.000 1.001 119 V HN 0.394 nan 8.190 nan 0.000 0.431 120 Y N 3.299 123.632 120.300 0.055 0.000 2.462 120 Y HA 0.605 5.155 4.550 0.001 0.000 0.346 120 Y C -0.101 175.814 175.900 0.025 0.000 0.976 120 Y CA -1.282 56.852 58.100 0.056 0.000 1.044 120 Y CB 1.667 40.183 38.460 0.093 0.000 1.230 120 Y HN 0.327 nan 8.280 nan 0.000 0.455 121 I N 4.324 124.967 120.570 0.121 0.000 2.291 121 I HA 0.041 4.212 4.170 0.002 0.000 0.292 121 I C 0.200 176.346 176.117 0.048 0.000 1.064 121 I CA -0.799 60.483 61.300 -0.030 0.000 1.269 121 I CB -0.073 37.895 38.000 -0.054 0.000 1.418 121 I HN 0.808 nan 8.210 nan 0.000 0.485 122 Y N 5.725 126.105 120.300 0.134 0.000 2.448 122 Y HA 0.196 4.747 4.550 0.001 0.000 0.289 122 Y C 0.109 176.126 175.900 0.195 0.000 1.114 122 Y CA -0.337 57.844 58.100 0.135 0.000 1.235 122 Y CB -0.320 38.205 38.460 0.109 0.000 1.045 122 Y HN 0.410 nan 8.280 nan 0.000 0.554 123 Y N 1.436 121.716 120.300 -0.032 0.000 2.479 123 Y HA 0.552 5.103 4.550 0.002 0.000 0.338 123 Y C -1.411 174.452 175.900 -0.061 0.000 1.055 123 Y CA -2.370 55.757 58.100 0.045 0.000 1.023 123 Y CB 1.637 40.208 38.460 0.184 0.000 1.287 123 Y HN -0.016 nan 8.280 nan 0.000 0.447 124 K N 5.161 125.141 120.400 -0.701 0.000 2.535 124 K HA 0.588 4.909 4.320 0.002 0.000 0.250 124 K C -2.034 174.162 176.600 -0.672 0.000 0.948 124 K CA -0.854 55.107 56.287 -0.544 0.000 0.796 124 K CB 1.366 33.706 32.500 -0.266 0.000 1.216 124 K HN 0.537 nan 8.250 nan 0.000 0.432 125 K N 5.923 126.027 120.400 -0.493 0.000 2.729 125 K HA 0.321 4.642 4.320 0.002 0.000 0.269 125 K C -1.451 175.066 176.600 -0.138 0.000 1.065 125 K CA -0.484 55.624 56.287 -0.299 0.000 1.000 125 K CB 0.407 32.749 32.500 -0.263 0.000 1.283 125 K HN 0.654 nan 8.250 nan 0.000 0.491 126 I N 0.514 121.024 120.570 -0.101 0.000 2.785 126 I HA 0.787 4.959 4.170 0.002 0.000 0.302 126 I C -2.169 173.922 176.117 -0.042 0.000 1.069 126 I CA -2.430 58.833 61.300 -0.062 0.000 1.045 126 I CB 1.697 39.657 38.000 -0.065 0.000 1.236 126 I HN 0.345 nan 8.210 nan 0.000 0.429 127 P HA 0.219 nan 4.420 nan 0.000 0.293 127 P C -1.244 176.039 177.300 -0.027 0.000 1.298 127 P CA -0.299 62.787 63.100 -0.024 0.000 0.757 127 P CB 0.360 32.048 31.700 -0.021 0.000 1.262 128 D N 0.403 120.788 120.400 -0.023 0.000 2.359 128 D HA 0.224 4.865 4.640 0.002 0.000 0.230 128 D C -0.035 176.249 176.300 -0.026 0.000 1.118 128 D CA -0.052 53.934 54.000 -0.024 0.000 0.844 128 D CB 0.286 41.074 40.800 -0.020 0.000 1.059 128 D HN 0.200 nan 8.370 nan 0.000 0.493 129 I N 3.393 123.947 120.570 -0.028 0.000 2.389 129 I HA 0.028 4.200 4.170 0.002 0.000 0.295 129 I C 0.875 176.977 176.117 -0.025 0.000 1.117 129 I CA -0.131 61.152 61.300 -0.028 0.000 1.317 129 I CB 0.102 38.085 38.000 -0.028 0.000 1.431 129 I HN -0.029 nan 8.210 nan 0.000 0.521 130 R N 5.742 126.226 120.500 -0.026 0.000 2.413 130 R HA 0.308 4.649 4.340 0.002 0.000 0.333 130 R C 0.492 176.778 176.300 -0.023 0.000 1.074 130 R CA -0.388 55.698 56.100 -0.023 0.000 0.982 130 R CB 0.246 30.532 30.300 -0.023 0.000 0.981 130 R HN 0.715 nan 8.270 nan 0.000 0.452 131 A N 3.147 125.954 122.820 -0.023 0.000 2.586 131 A HA -0.050 4.271 4.320 0.002 0.000 0.231 131 A C 0.689 178.259 177.584 -0.024 0.000 1.055 131 A CA 0.362 52.384 52.037 -0.024 0.000 0.756 131 A CB 0.026 19.011 19.000 -0.026 0.000 0.988 131 A HN 0.974 nan 8.150 nan 0.000 0.509 132 K N -0.415 119.970 120.400 -0.026 0.000 3.495 132 K HA -0.233 4.088 4.320 0.002 0.000 0.315 132 K C 0.712 177.301 176.600 -0.018 0.000 1.301 132 K CA 1.369 57.642 56.287 -0.023 0.000 0.985 132 K CB -1.649 30.836 32.500 -0.024 0.000 1.244 132 K HN 0.486 nan 8.250 nan 0.000 0.433 133 V N -0.121 119.781 119.914 -0.020 0.000 3.090 133 V HA 0.039 4.160 4.120 0.002 0.000 0.237 133 V C 0.535 176.612 176.094 -0.028 0.000 1.209 133 V CA 0.446 62.733 62.300 -0.022 0.000 1.209 133 V CB 0.347 32.157 31.823 -0.023 0.000 0.971 133 V HN 0.151 nan 8.190 nan 0.000 0.477 134 D N 2.066 122.447 120.400 -0.031 0.000 2.304 134 D HA 0.205 4.846 4.640 0.002 0.000 0.250 134 D C -0.369 175.909 176.300 -0.037 0.000 1.107 134 D CA 0.099 54.073 54.000 -0.043 0.000 0.885 134 D CB 0.560 41.334 40.800 -0.045 0.000 1.192 134 D HN 0.227 nan 8.370 nan 0.000 0.436 135 N N 1.549 120.208 118.700 -0.069 0.000 2.462 135 N HA 0.150 4.891 4.740 0.002 0.000 0.242 135 N C -0.571 174.891 175.510 -0.079 0.000 1.010 135 N CA -0.288 52.732 53.050 -0.050 0.000 0.939 135 N CB 1.633 40.042 38.487 -0.130 0.000 1.127 135 N HN 0.101 nan 8.380 nan 0.000 0.509 136 V N 4.003 123.916 119.914 -0.002 0.000 2.465 136 V HA 0.394 4.515 4.120 0.002 0.000 0.279 136 V C 0.574 176.674 176.094 0.010 0.000 1.045 136 V CA -0.466 61.821 62.300 -0.021 0.000 0.938 136 V CB 1.099 32.921 31.823 -0.003 0.000 0.986 136 V HN 0.441 nan 8.190 nan 0.000 0.467 137 I N 6.078 126.615 120.570 -0.055 0.000 2.382 137 I HA 0.468 4.639 4.170 0.002 0.000 0.286 137 I C -0.504 175.608 176.117 -0.008 0.000 1.002 137 I CA -0.258 61.021 61.300 -0.035 0.000 1.135 137 I CB 1.493 39.406 38.000 -0.144 0.000 1.288 137 I HN 0.415 nan 8.210 nan 0.000 0.448 138 I N 5.693 126.277 120.570 0.023 0.000 2.336 138 I HA 0.595 4.766 4.170 0.002 0.000 0.292 138 I C 0.294 176.433 176.117 0.036 0.000 0.991 138 I CA -0.402 60.908 61.300 0.017 0.000 1.227 138 I CB 1.645 39.648 38.000 0.005 0.000 1.366 138 I HN 0.583 nan 8.210 nan 0.000 0.466 139 A N 4.612 127.454 122.820 0.036 0.000 2.337 139 A HA 0.738 5.059 4.320 0.002 0.000 0.329 139 A C -1.117 176.501 177.584 0.056 0.000 1.146 139 A CA -0.343 51.724 52.037 0.050 0.000 0.800 139 A CB 1.309 20.339 19.000 0.049 0.000 1.220 139 A HN 0.686 nan 8.150 nan 0.000 0.472 140 D N 2.058 122.496 120.400 0.064 0.000 2.688 140 D HA 0.392 5.033 4.640 0.002 0.000 0.210 140 D C -2.372 173.971 176.300 0.073 0.000 1.333 140 D CA -0.971 53.071 54.000 0.069 0.000 0.920 140 D CB 1.996 42.830 40.800 0.057 0.000 1.554 140 D HN 0.079 nan 8.370 nan 0.000 0.579 141 P HA -0.091 nan 4.420 nan 0.000 0.216 141 P C 0.123 177.470 177.300 0.080 0.000 1.154 141 P CA 1.319 64.468 63.100 0.081 0.000 0.865 141 P CB 0.195 31.960 31.700 0.109 0.000 0.789 142 M N -0.971 118.674 119.600 0.074 0.000 2.393 142 M HA 0.362 4.843 4.480 0.002 0.000 0.316 142 M C -0.493 175.831 176.300 0.041 0.000 1.087 142 M CA -0.643 54.692 55.300 0.058 0.000 0.937 142 M CB 2.210 34.837 32.600 0.046 0.000 1.668 142 M HN -0.224 nan 8.290 nan 0.000 0.438 143 I N 1.690 122.284 120.570 0.041 0.000 2.466 143 I HA 0.433 4.604 4.170 0.002 0.000 0.279 143 I C 0.572 176.713 176.117 0.040 0.000 1.033 143 I CA -0.243 61.078 61.300 0.035 0.000 1.123 143 I CB 1.686 39.709 38.000 0.038 0.000 1.237 143 I HN 0.882 nan 8.210 nan 0.000 0.460 144 A N 3.986 126.824 122.820 0.031 0.000 2.054 144 A HA 0.037 4.358 4.320 0.002 0.000 0.221 144 A C 1.843 179.512 177.584 0.142 0.000 1.587 144 A CA 1.202 53.271 52.037 0.052 0.000 0.664 144 A CB -0.496 18.490 19.000 -0.023 0.000 1.248 144 A HN 0.599 nan 8.150 nan 0.000 0.527 145 T N -3.687 110.947 114.554 0.133 0.000 3.107 145 T HA 0.454 4.805 4.350 0.002 0.000 0.249 145 T C 1.039 175.826 174.700 0.145 0.000 1.096 145 T CA 1.156 63.414 62.100 0.262 0.000 1.012 145 T CB 0.367 69.345 68.868 0.184 0.000 0.977 145 T HN 1.885 nan 8.240 nan 0.000 0.527 146 A N 0.649 123.506 122.820 0.062 0.000 3.413 146 A HA -0.269 4.052 4.320 0.002 0.000 0.268 146 A C 1.928 179.524 177.584 0.020 0.000 1.128 146 A CA 1.426 53.471 52.037 0.013 0.000 1.062 146 A CB -2.644 16.326 19.000 -0.050 0.000 1.121 146 A HN 0.603 nan 8.150 nan 0.000 0.895 147 S N -0.880 114.842 115.700 0.037 0.000 2.370 147 S HA -0.164 4.307 4.470 0.002 0.000 0.226 147 S C 1.911 176.516 174.600 0.009 0.000 1.033 147 S CA 2.135 60.349 58.200 0.024 0.000 1.011 147 S CB -0.441 62.775 63.200 0.026 0.000 0.852 147 S HN 0.863 nan 8.310 nan 0.000 0.457 148 T N 2.464 117.026 114.554 0.013 0.000 2.701 148 T HA 0.000 4.351 4.350 0.002 0.000 0.263 148 T C 1.907 176.609 174.700 0.004 0.000 1.040 148 T CA 1.067 63.173 62.100 0.011 0.000 1.147 148 T CB -0.271 68.611 68.868 0.023 0.000 0.865 148 T HN 0.184 nan 8.240 nan 0.000 0.426 149 M N 0.965 120.570 119.600 0.009 0.000 2.108 149 M HA 0.004 4.485 4.480 0.002 0.000 0.261 149 M C 2.312 178.609 176.300 -0.005 0.000 1.066 149 M CA 1.391 56.691 55.300 0.000 0.000 1.107 149 M CB -1.442 31.161 32.600 0.005 0.000 1.356 149 M HN 0.252 nan 8.290 nan 0.000 0.406 150 L N -0.724 120.512 121.223 0.020 0.000 2.042 150 L HA -0.246 4.095 4.340 0.002 0.000 0.210 150 L C 2.497 179.386 176.870 0.031 0.000 1.076 150 L CA 1.162 56.037 54.840 0.058 0.000 0.749 150 L CB -0.789 41.313 42.059 0.071 0.000 0.893 150 L HN 0.204 nan 8.230 nan 0.000 0.432 151 K N 0.166 120.567 120.400 0.001 0.000 2.057 151 K HA -0.126 4.195 4.320 0.002 0.000 0.207 151 K C 1.823 178.407 176.600 -0.027 0.000 1.049 151 K CA 1.350 57.626 56.287 -0.018 0.000 0.931 151 K CB -0.400 32.075 32.500 -0.041 0.000 0.714 151 K HN 0.062 nan 8.250 nan 0.000 0.440 152 V N 0.818 120.711 119.914 -0.035 0.000 2.270 152 V HA -0.210 3.912 4.120 0.002 0.000 0.245 152 V C 2.297 178.354 176.094 -0.062 0.000 1.043 152 V CA 1.712 63.982 62.300 -0.049 0.000 1.014 152 V CB -0.445 31.351 31.823 -0.046 0.000 0.645 152 V HN 0.254 nan 8.190 nan 0.000 0.447 153 L N 0.014 121.185 121.223 -0.087 0.000 2.079 153 L HA -0.249 4.093 4.340 0.002 0.000 0.210 153 L C 2.578 179.377 176.870 -0.117 0.000 1.081 153 L CA 1.896 56.630 54.840 -0.177 0.000 0.752 153 L CB -0.644 41.204 42.059 -0.352 0.000 0.896 153 L HN 0.457 nan 8.230 nan 0.000 0.433 154 E N 0.701 120.891 120.200 -0.017 0.000 2.301 154 E HA -0.279 4.072 4.350 0.002 0.000 0.202 154 E C 1.411 178.023 176.600 0.020 0.000 1.017 154 E CA 1.758 58.187 56.400 0.049 0.000 0.831 154 E CB 0.187 29.912 29.700 0.041 0.000 0.742 154 E HN 0.744 nan 8.360 nan 0.000 0.491 155 E N -2.040 118.149 120.200 -0.017 0.000 2.676 155 E HA 0.056 4.407 4.350 0.002 0.000 0.225 155 E C 1.336 177.917 176.600 -0.031 0.000 0.944 155 E CA 0.025 56.414 56.400 -0.018 0.000 1.156 155 E CB 0.509 30.195 29.700 -0.024 0.000 1.117 155 E HN 0.033 nan 8.360 nan 0.000 0.523 156 V N 0.900 120.785 119.914 -0.048 0.000 2.649 156 V HA -0.126 3.995 4.120 0.002 0.000 0.248 156 V C 2.222 178.298 176.094 -0.029 0.000 1.054 156 V CA 1.135 63.408 62.300 -0.046 0.000 1.073 156 V CB 0.320 32.106 31.823 -0.060 0.000 0.699 156 V HN 0.203 nan 8.190 nan 0.000 0.463 157 V N 0.123 120.017 119.914 -0.033 0.000 2.407 157 V HA -0.282 3.839 4.120 0.002 0.000 0.248 157 V C 2.426 178.529 176.094 0.015 0.000 1.055 157 V CA 1.865 64.173 62.300 0.014 0.000 1.049 157 V CB -0.799 31.058 31.823 0.058 0.000 0.662 157 V HN 0.555 nan 8.190 nan 0.000 0.455 158 K N 0.790 121.196 120.400 0.010 0.000 2.059 158 K HA -0.230 4.091 4.320 0.002 0.000 0.212 158 K C 2.171 178.766 176.600 -0.009 0.000 1.050 158 K CA 1.782 58.071 56.287 0.004 0.000 0.927 158 K CB -0.518 31.981 32.500 -0.002 0.000 0.714 158 K HN 0.492 nan 8.250 nan 0.000 0.447 159 A N 1.457 124.269 122.820 -0.014 0.000 2.178 159 A HA -0.159 4.162 4.320 0.002 0.000 0.218 159 A C 0.523 178.094 177.584 -0.021 0.000 1.157 159 A CA 0.903 52.929 52.037 -0.018 0.000 0.689 159 A CB -0.755 18.233 19.000 -0.021 0.000 0.787 159 A HN 0.617 nan 8.150 nan 0.000 0.465 160 N N -1.224 117.462 118.700 -0.022 0.000 2.642 160 N HA -0.112 4.629 4.740 0.002 0.000 0.269 160 N C -2.781 172.710 175.510 -0.031 0.000 1.073 160 N CA 0.504 53.530 53.050 -0.040 0.000 0.748 160 N CB -0.764 37.694 38.487 -0.048 0.000 0.894 160 N HN 0.265 nan 8.380 nan 0.000 0.548 161 P HA 0.068 nan 4.420 nan 0.000 0.274 161 P C 0.637 177.937 177.300 0.000 0.000 1.256 161 P CA -0.513 62.586 63.100 -0.002 0.000 0.795 161 P CB 0.668 32.378 31.700 0.017 0.000 1.038 162 K N 0.452 120.854 120.400 0.003 0.000 2.026 162 K HA -0.089 4.232 4.320 0.002 0.000 0.208 162 K C 0.295 176.923 176.600 0.047 0.000 1.048 162 K CA 1.454 57.748 56.287 0.010 0.000 0.929 162 K CB 0.143 32.644 32.500 0.003 0.000 0.713 162 K HN 0.324 nan 8.250 nan 0.000 0.439 163 R N -0.614 119.926 120.500 0.067 0.000 2.799 163 R HA 0.487 4.828 4.340 0.002 0.000 0.270 163 R C -1.141 175.235 176.300 0.128 0.000 1.010 163 R CA -0.783 55.378 56.100 0.103 0.000 0.916 163 R CB 1.854 32.153 30.300 -0.001 0.000 1.228 163 R HN 0.016 nan 8.270 nan 0.000 0.469 164 I N 2.134 122.786 120.570 0.136 0.000 2.497 164 I HA 0.309 4.480 4.170 0.002 0.000 0.284 164 I C -1.346 174.814 176.117 0.071 0.000 1.060 164 I CA -0.645 60.726 61.300 0.120 0.000 1.071 164 I CB 1.377 39.437 38.000 0.101 0.000 1.216 164 I HN 0.415 nan 8.210 nan 0.000 0.442 165 Y N 6.176 126.483 120.300 0.012 0.000 2.361 165 Y HA 0.584 5.136 4.550 0.003 0.000 0.332 165 Y C 0.162 176.085 175.900 0.039 0.000 1.101 165 Y CA -0.555 57.576 58.100 0.051 0.000 1.137 165 Y CB 1.671 40.068 38.460 -0.105 0.000 1.207 165 Y HN 0.323 nan 8.280 nan 0.000 0.463 166 I N 3.352 124.078 120.570 0.261 0.000 2.474 166 I HA 0.508 4.679 4.170 0.002 0.000 0.294 166 I C -1.157 175.093 176.117 0.221 0.000 1.005 166 I CA -1.011 60.390 61.300 0.169 0.000 1.113 166 I CB 1.725 39.791 38.000 0.109 0.000 1.289 166 I HN 0.213 nan 8.210 nan 0.000 0.436 167 V N 4.800 124.802 119.914 0.148 0.000 2.531 167 V HA 0.617 4.738 4.120 0.002 0.000 0.301 167 V C -0.317 175.848 176.094 0.118 0.000 1.034 167 V CA -0.392 61.999 62.300 0.151 0.000 0.865 167 V CB 1.764 33.637 31.823 0.083 0.000 0.995 167 V HN 0.898 nan 8.190 nan 0.000 0.424 168 S N 4.285 120.063 115.700 0.131 0.000 2.607 168 S HA 0.660 5.132 4.470 0.002 0.000 0.273 168 S C 0.161 174.818 174.600 0.094 0.000 1.148 168 S CA -0.830 57.428 58.200 0.098 0.000 0.833 168 S CB 1.911 65.165 63.200 0.089 0.000 1.130 168 S HN 0.259 nan 8.310 nan 0.000 0.470 169 I N 0.350 120.963 120.570 0.072 0.000 2.429 169 I HA 0.358 4.529 4.170 0.002 0.000 0.247 169 I C 0.553 176.709 176.117 0.066 0.000 1.099 169 I CA 0.965 62.300 61.300 0.058 0.000 1.422 169 I CB -0.868 37.151 38.000 0.030 0.000 1.112 169 I HN 0.583 nan 8.210 nan 0.000 0.430 170 I N -0.057 120.553 120.570 0.068 0.000 2.619 170 I HA 0.292 4.464 4.170 0.002 0.000 0.292 170 I C -0.703 175.452 176.117 0.064 0.000 1.100 170 I CA -0.210 61.130 61.300 0.066 0.000 1.043 170 I CB 2.270 40.311 38.000 0.067 0.000 1.239 170 I HN -0.138 nan 8.210 nan 0.000 0.420 171 S N 2.581 118.317 115.700 0.059 0.000 2.536 171 S HA 0.486 4.957 4.470 0.002 0.000 0.287 171 S C -0.368 174.265 174.600 0.054 0.000 1.101 171 S CA -0.781 57.452 58.200 0.054 0.000 0.950 171 S CB 2.010 65.239 63.200 0.049 0.000 1.056 171 S HN 0.733 nan 8.310 nan 0.000 0.481 172 S N 0.754 116.493 115.700 0.064 0.000 2.580 172 S HA 0.255 4.726 4.470 0.002 0.000 0.274 172 S C 0.966 175.613 174.600 0.078 0.000 1.329 172 S CA -0.520 57.729 58.200 0.082 0.000 1.036 172 S CB 0.875 64.148 63.200 0.121 0.000 0.919 172 S HN 0.859 nan 8.310 nan 0.000 0.515 173 E N 0.945 121.193 120.200 0.079 0.000 2.130 173 E HA -0.260 4.091 4.350 0.002 0.000 0.196 173 E C 1.477 178.127 176.600 0.083 0.000 0.998 173 E CA 1.506 57.944 56.400 0.063 0.000 0.806 173 E CB -0.280 29.457 29.700 0.062 0.000 0.738 173 E HN 0.892 nan 8.360 nan 0.000 0.459 174 Y N 0.434 120.735 120.300 0.002 0.000 2.114 174 Y HA -0.109 4.442 4.550 0.002 0.000 0.284 174 Y C 2.133 178.033 175.900 -0.001 0.000 1.143 174 Y CA 2.131 60.231 58.100 -0.000 0.000 1.135 174 Y CB -0.861 37.600 38.460 0.002 0.000 0.980 174 Y HN 0.069 nan 8.280 nan 0.000 0.499 175 G N -0.286 108.480 108.800 -0.057 0.000 2.433 175 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 175 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 175 G C 1.750 176.562 174.900 -0.146 0.000 1.186 175 G CA 1.633 46.644 45.100 -0.147 0.000 0.779 175 G HN 0.371 nan 8.290 nan 0.000 0.543 176 V N 1.793 121.665 119.914 -0.071 0.000 2.282 176 V HA -0.284 3.837 4.120 0.002 0.000 0.249 176 V C 2.601 178.637 176.094 -0.096 0.000 1.057 176 V CA 2.384 64.648 62.300 -0.059 0.000 1.032 176 V CB -0.720 31.086 31.823 -0.029 0.000 0.645 176 V HN 0.598 nan 8.190 nan 0.000 0.447 177 N N 0.388 119.017 118.700 -0.118 0.000 2.142 177 N HA -0.214 4.527 4.740 0.002 0.000 0.186 177 N C 1.853 177.255 175.510 -0.180 0.000 1.023 177 N CA 1.799 54.773 53.050 -0.127 0.000 0.852 177 N CB -0.326 38.101 38.487 -0.100 0.000 0.998 177 N HN 0.421 nan 8.380 nan 0.000 0.424 178 K N -0.132 120.087 120.400 -0.302 0.000 2.103 178 K HA -0.098 4.223 4.320 0.002 0.000 0.207 178 K C 1.854 178.348 176.600 -0.176 0.000 1.048 178 K CA 1.367 57.466 56.287 -0.313 0.000 0.930 178 K CB -0.130 32.059 32.500 -0.518 0.000 0.716 178 K HN 0.300 nan 8.250 nan 0.000 0.444 179 I N 0.640 121.135 120.570 -0.125 0.000 2.162 179 I HA -0.260 3.911 4.170 0.002 0.000 0.238 179 I C 2.059 178.154 176.117 -0.038 0.000 1.076 179 I CA 0.944 62.226 61.300 -0.030 0.000 1.353 179 I CB -0.172 37.819 38.000 -0.014 0.000 1.063 179 I HN 0.125 nan 8.210 nan 0.000 0.408 180 L N 0.684 121.861 121.223 -0.076 0.000 2.353 180 L HA -0.153 4.188 4.340 0.002 0.000 0.220 180 L C 2.530 179.340 176.870 -0.100 0.000 1.133 180 L CA 1.235 56.019 54.840 -0.094 0.000 0.798 180 L CB -0.574 41.428 42.059 -0.096 0.000 0.922 180 L HN 0.392 nan 8.230 nan 0.000 0.445 181 S N -1.043 114.591 115.700 -0.111 0.000 2.478 181 S HA -0.082 4.389 4.470 0.002 0.000 0.222 181 S C 1.852 176.363 174.600 -0.148 0.000 1.008 181 S CA 0.290 58.424 58.200 -0.110 0.000 0.928 181 S CB 0.156 63.294 63.200 -0.104 0.000 0.781 181 S HN 0.226 nan 8.310 nan 0.000 0.518 182 K N 0.946 121.215 120.400 -0.219 0.000 2.242 182 K HA 0.212 4.533 4.320 0.002 0.000 0.200 182 K C -0.584 175.662 176.600 -0.591 0.000 1.050 182 K CA 0.507 56.532 56.287 -0.436 0.000 0.981 182 K CB -0.027 32.139 32.500 -0.557 0.000 0.795 182 K HN 0.528 nan 8.250 nan 0.000 0.477 183 Y N -0.219 120.003 120.300 -0.131 0.000 2.535 183 Y HA 0.324 4.876 4.550 0.002 0.000 0.351 183 Y C -2.200 173.416 175.900 -0.474 0.000 1.050 183 Y CA -2.200 55.710 58.100 -0.317 0.000 1.168 183 Y CB 1.687 39.797 38.460 -0.583 0.000 1.116 183 Y HN 0.039 nan 8.280 nan 0.000 0.654 184 P HA -0.211 nan 4.420 nan 0.000 0.220 184 P C 1.152 178.412 177.300 -0.067 0.000 1.144 184 P CA 1.565 64.633 63.100 -0.053 0.000 0.800 184 P CB -0.144 31.574 31.700 0.029 0.000 0.772 185 F N -2.756 117.202 119.950 0.014 0.000 2.780 185 F HA 0.219 4.747 4.527 0.002 0.000 0.299 185 F C 0.817 176.608 175.800 -0.015 0.000 1.146 185 F CA -0.547 57.444 58.000 -0.015 0.000 1.428 185 F CB -1.094 37.925 39.000 0.032 0.000 1.115 185 F HN -0.262 nan 8.300 nan 0.000 0.583 186 I N 1.187 121.410 120.570 -0.578 0.000 2.634 186 I HA -0.059 4.112 4.170 0.002 0.000 0.284 186 I C -0.613 175.436 176.117 -0.113 0.000 1.124 186 I CA -0.185 60.927 61.300 -0.313 0.000 1.417 186 I CB 0.382 38.166 38.000 -0.360 0.000 1.396 186 I HN 0.022 nan 8.210 nan 0.000 0.571 187 Y N 6.395 126.591 120.300 -0.174 0.000 2.518 187 Y HA 0.248 4.799 4.550 0.002 0.000 0.344 187 Y C -0.033 175.983 175.900 0.193 0.000 0.982 187 Y CA -0.786 57.296 58.100 -0.031 0.000 1.234 187 Y CB 0.876 39.087 38.460 -0.415 0.000 1.114 187 Y HN 0.341 nan 8.280 nan 0.000 0.515 188 L N 5.595 126.989 121.223 0.284 0.000 2.257 188 L HA 0.498 4.839 4.340 0.002 0.000 0.290 188 L C -1.557 175.500 176.870 0.313 0.000 1.044 188 L CA -0.718 54.286 54.840 0.273 0.000 0.810 188 L CB -0.491 41.628 42.059 0.099 0.000 1.193 188 L HN 0.243 nan 8.230 nan 0.000 0.425 189 F N 3.586 123.661 119.950 0.208 0.000 2.436 189 F HA 0.723 5.252 4.527 0.003 0.000 0.340 189 F C 0.709 176.591 175.800 0.137 0.000 1.113 189 F CA -0.292 57.830 58.000 0.203 0.000 1.022 189 F CB 2.026 41.127 39.000 0.168 0.000 1.128 189 F HN 0.517 nan 8.300 nan 0.000 0.466 190 T N 1.988 116.690 114.554 0.247 0.000 2.889 190 T HA 0.392 4.743 4.350 0.002 0.000 0.315 190 T C 0.235 175.016 174.700 0.135 0.000 1.291 190 T CA -0.479 61.721 62.100 0.166 0.000 1.028 190 T CB 1.445 70.379 68.868 0.111 0.000 1.235 190 T HN 0.221 nan 8.240 nan 0.000 0.491 191 V N 1.713 121.692 119.914 0.110 0.000 2.649 191 V HA 0.520 4.641 4.120 0.002 0.000 0.248 191 V C 1.021 177.156 176.094 0.068 0.000 1.054 191 V CA 1.327 63.681 62.300 0.090 0.000 1.073 191 V CB -0.224 31.643 31.823 0.074 0.000 0.699 191 V HN 0.984 nan 8.190 nan 0.000 0.463 192 A N -0.476 122.381 122.820 0.062 0.000 2.604 192 A HA 0.757 5.078 4.320 0.002 0.000 0.295 192 A C -1.274 176.338 177.584 0.047 0.000 1.067 192 A CA -0.455 51.611 52.037 0.049 0.000 0.683 192 A CB 1.374 20.401 19.000 0.045 0.000 1.281 192 A HN 0.123 nan 8.150 nan 0.000 0.407 193 I N 2.313 122.905 120.570 0.037 0.000 2.390 193 I HA 0.273 4.444 4.170 0.002 0.000 0.283 193 I C -1.000 175.139 176.117 0.037 0.000 1.016 193 I CA -0.611 60.711 61.300 0.036 0.000 1.151 193 I CB 1.528 39.542 38.000 0.024 0.000 1.293 193 I HN 0.513 nan 8.210 nan 0.000 0.458 194 D N 8.546 128.973 120.400 0.045 0.000 2.264 194 D HA 0.203 4.844 4.640 0.002 0.000 0.249 194 D C -1.257 175.071 176.300 0.046 0.000 1.070 194 D CA -1.766 52.260 54.000 0.044 0.000 0.912 194 D CB 1.430 42.260 40.800 0.050 0.000 1.193 194 D HN 0.266 nan 8.370 nan 0.000 0.427 195 P HA -0.140 nan 4.420 nan 0.000 0.214 195 P C 0.073 177.399 177.300 0.044 0.000 1.162 195 P CA 1.445 64.568 63.100 0.039 0.000 0.879 195 P CB 0.529 32.246 31.700 0.029 0.000 0.786 196 E N -1.160 119.064 120.200 0.040 0.000 2.423 196 E HA 0.637 4.988 4.350 0.002 0.000 0.269 196 E C -0.881 175.743 176.600 0.040 0.000 0.948 196 E CA -1.115 55.305 56.400 0.034 0.000 0.802 196 E CB 1.459 31.171 29.700 0.020 0.000 1.339 196 E HN -0.070 nan 8.360 nan 0.000 0.445 197 L N 1.209 122.446 121.223 0.023 0.000 2.323 197 L HA 0.462 4.804 4.340 0.002 0.000 0.265 197 L C -0.244 176.644 176.870 0.030 0.000 1.012 197 L CA -1.169 53.691 54.840 0.034 0.000 0.820 197 L CB 1.633 43.694 42.059 0.004 0.000 1.334 197 L HN 0.699 nan 8.230 nan 0.000 0.427 198 N N -0.702 118.038 118.700 0.067 0.000 2.566 198 N HA 0.207 4.948 4.740 0.002 0.000 0.299 198 N C 0.223 175.764 175.510 0.051 0.000 1.277 198 N CA -0.772 52.311 53.050 0.055 0.000 0.965 198 N CB 0.174 38.702 38.487 0.068 0.000 1.142 198 N HN 0.380 nan 8.380 nan 0.000 0.596 199 N N -0.353 118.370 118.700 0.039 0.000 2.364 199 N HA -0.096 4.645 4.740 0.002 0.000 0.183 199 N C 0.378 175.926 175.510 0.062 0.000 1.022 199 N CA 0.951 54.021 53.050 0.033 0.000 0.883 199 N CB -0.038 38.461 38.487 0.020 0.000 0.965 199 N HN 0.597 nan 8.380 nan 0.000 0.438 200 K N -0.245 120.225 120.400 0.115 0.000 2.393 200 K HA 0.147 4.468 4.320 0.002 0.000 0.193 200 K C 0.689 177.432 176.600 0.238 0.000 1.026 200 K CA 0.310 56.709 56.287 0.186 0.000 1.064 200 K CB 0.608 33.235 32.500 0.212 0.000 0.833 200 K HN 0.146 nan 8.250 nan 0.000 0.521 201 G N 1.202 110.104 108.800 0.170 0.000 2.164 201 G HA2 -0.243 3.718 3.960 0.002 0.000 0.212 201 G HA3 -0.243 3.718 3.960 0.002 0.000 0.212 201 G C -0.734 174.138 174.900 -0.046 0.000 1.031 201 G CA -0.469 44.660 45.100 0.048 0.000 0.730 201 G HN 0.161 nan 8.290 nan 0.000 0.501 202 Y N -0.457 119.855 120.300 0.020 0.000 2.387 202 Y HA 0.656 5.207 4.550 0.001 0.000 0.336 202 Y C 1.268 177.184 175.900 0.027 0.000 1.067 202 Y CA -1.216 56.900 58.100 0.026 0.000 1.114 202 Y CB 1.064 39.533 38.460 0.016 0.000 1.208 202 Y HN 0.170 nan 8.280 nan 0.000 0.458 203 I N 4.532 125.178 120.570 0.128 0.000 2.556 203 I HA 0.084 4.255 4.170 0.002 0.000 0.284 203 I C -0.661 175.520 176.117 0.106 0.000 1.114 203 I CA 0.216 61.574 61.300 0.097 0.000 1.418 203 I CB 0.259 38.303 38.000 0.075 0.000 1.394 203 I HN 0.307 nan 8.210 nan 0.000 0.552 204 L N 8.489 129.758 121.223 0.078 0.000 2.333 204 L HA 0.345 4.686 4.340 0.002 0.000 0.280 204 L C -1.798 175.101 176.870 0.048 0.000 1.004 204 L CA -1.361 53.515 54.840 0.060 0.000 0.820 204 L CB 1.801 43.889 42.059 0.048 0.000 1.247 204 L HN 0.331 nan 8.230 nan 0.000 0.416 205 P HA -0.059 nan 4.420 nan 0.000 0.216 205 P C 0.904 178.237 177.300 0.055 0.000 1.153 205 P CA 1.115 64.238 63.100 0.040 0.000 0.848 205 P CB 0.225 31.944 31.700 0.031 0.000 0.787 206 G N 0.064 108.902 108.800 0.064 0.000 2.564 206 G HA2 -0.163 3.798 3.960 0.002 0.000 0.273 206 G HA3 -0.163 3.798 3.960 0.002 0.000 0.273 206 G C -0.208 174.743 174.900 0.086 0.000 1.242 206 G CA 0.358 45.508 45.100 0.084 0.000 0.951 206 G HN 0.406 nan 8.290 nan 0.000 0.564 207 L N -2.635 118.655 121.223 0.110 0.000 3.631 207 L HA 0.695 5.036 4.340 0.002 0.000 0.346 207 L C 1.064 177.985 176.870 0.085 0.000 1.329 207 L CA 0.737 55.645 54.840 0.114 0.000 1.018 207 L CB 0.050 42.225 42.059 0.193 0.000 1.412 207 L HN 2.804 nan 8.230 nan 0.000 0.618 208 G N 0.536 109.395 108.800 0.098 0.000 2.615 208 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 208 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 208 G C -0.943 174.070 174.900 0.189 0.000 1.339 208 G CA 0.032 45.179 45.100 0.079 0.000 0.884 208 G HN 0.564 nan 8.290 nan 0.000 0.559 209 D N 0.712 121.205 120.400 0.154 0.000 2.339 209 D HA 0.653 5.294 4.640 0.002 0.000 0.241 209 D C 1.410 177.730 176.300 0.034 0.000 1.183 209 D CA 1.071 55.204 54.000 0.221 0.000 0.859 209 D CB 0.960 41.897 40.800 0.228 0.000 1.067 209 D HN 0.989 nan 8.370 nan 0.000 0.484 210 A N 3.638 126.502 122.820 0.074 0.000 1.903 210 A HA -0.157 4.164 4.320 0.002 0.000 0.219 210 A C 2.134 179.697 177.584 -0.034 0.000 1.191 210 A CA 2.020 54.096 52.037 0.066 0.000 0.638 210 A CB -1.273 17.826 19.000 0.165 0.000 0.823 210 A HN 0.696 nan 8.150 nan 0.000 0.451 211 G N -0.715 108.125 108.800 0.066 0.000 2.446 211 G HA2 -0.324 3.637 3.960 0.002 0.000 0.217 211 G HA3 -0.324 3.637 3.960 0.002 0.000 0.217 211 G C 1.444 176.360 174.900 0.027 0.000 1.168 211 G CA 1.277 46.465 45.100 0.148 0.000 0.771 211 G HN 0.575 nan 8.290 nan 0.000 0.551 212 D N 0.152 120.538 120.400 -0.023 0.000 2.117 212 D HA -0.089 4.553 4.640 0.002 0.000 0.198 212 D C 2.497 178.643 176.300 -0.255 0.000 0.982 212 D CA 0.501 54.454 54.000 -0.078 0.000 0.828 212 D CB -0.010 40.756 40.800 -0.056 0.000 0.967 212 D HN 0.021 nan 8.370 nan 0.000 0.464 213 R N 0.342 120.563 120.500 -0.464 0.000 2.193 213 R HA -0.028 4.313 4.340 0.002 0.000 0.229 213 R C 1.819 177.575 176.300 -0.908 0.000 1.110 213 R CA 0.832 56.392 56.100 -0.900 0.000 0.988 213 R CB -0.446 28.809 30.300 -1.741 0.000 0.871 213 R HN 0.209 nan 8.270 nan 0.000 0.458 214 A N -1.021 121.390 122.820 -0.681 0.000 2.035 214 A HA 0.170 4.491 4.320 0.002 0.000 0.208 214 A C 1.256 178.359 177.584 -0.802 0.000 1.206 214 A CA 0.209 51.837 52.037 -0.683 0.000 0.773 214 A CB 0.159 18.568 19.000 -0.985 0.000 0.878 214 A HN 0.234 nan 8.150 nan 0.000 0.469 215 F N -0.644 119.303 119.950 -0.005 0.000 2.767 215 F HA 0.346 4.873 4.527 -0.000 0.000 0.323 215 F C 1.522 177.313 175.800 -0.014 0.000 1.091 215 F CA -0.281 57.722 58.000 0.005 0.000 1.192 215 F CB 0.172 39.182 39.000 0.016 0.000 1.056 215 F HN 0.216 nan 8.300 nan 0.000 0.571 216 G N 0.000 108.826 108.800 0.043 0.000 5.446 216 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 216 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 216 G CA 0.000 45.113 45.100 0.022 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925