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_B 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 0.000 177.165 177.300 -0.225 0.000 1.155 2 P CA 0.000 62.890 63.100 -0.350 0.000 0.800 2 P CB 0.000 31.393 31.700 -0.511 0.000 0.726 3 L N 3.099 124.125 121.223 -0.329 0.000 2.313 3 L HA 0.643 4.983 4.340 0.000 0.000 0.283 3 L C -1.657 174.942 176.870 -0.451 0.000 1.013 3 L CA -0.525 54.168 54.840 -0.244 0.000 0.816 3 L CB 0.679 42.626 42.059 -0.186 0.000 1.236 3 L HN 0.312 nan 8.230 nan 0.000 0.419 4 Y N 4.426 124.498 120.300 -0.380 0.000 2.338 4 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 4 Y C -0.321 175.411 175.900 -0.279 0.000 0.965 4 Y CA -0.806 56.996 58.100 -0.498 0.000 1.208 4 Y CB 1.948 39.639 38.460 -1.281 0.000 1.132 4 Y HN 0.267 nan 8.280 nan 0.000 0.469 5 V N 5.862 125.751 119.914 -0.041 0.000 2.304 5 V HA 0.239 4.359 4.120 0.000 0.000 0.269 5 V C -0.112 176.019 176.094 0.062 0.000 1.036 5 V CA -0.634 61.677 62.300 0.019 0.000 0.840 5 V CB 0.396 32.217 31.823 -0.003 0.000 1.036 5 V HN 0.511 nan 8.190 nan 0.000 0.466 6 I N 5.354 125.994 120.570 0.117 0.000 2.293 6 I HA 0.211 4.381 4.170 0.000 0.000 0.299 6 I C 0.390 176.569 176.117 0.103 0.000 1.153 6 I CA -0.161 61.223 61.300 0.139 0.000 1.302 6 I CB 0.192 38.315 38.000 0.205 0.000 1.460 6 I HN 0.683 nan 8.210 nan 0.000 0.552 7 D N 4.657 125.105 120.400 0.079 0.000 3.035 7 D HA 0.193 4.833 4.640 0.000 0.000 0.290 7 D C 0.120 176.456 176.300 0.061 0.000 1.360 7 D CA -0.506 53.532 54.000 0.063 0.000 0.862 7 D CB 0.257 41.085 40.800 0.047 0.000 1.078 7 D HN 0.269 nan 8.370 nan 0.000 0.487 8 K N 0.607 121.049 120.400 0.070 0.000 2.098 8 K HA 0.242 4.562 4.320 0.000 0.000 0.257 8 K C -1.614 175.018 176.600 0.053 0.000 0.999 8 K CA -1.895 54.428 56.287 0.060 0.000 0.924 8 K CB 0.806 33.346 32.500 0.067 0.000 1.028 8 K HN -0.177 nan 8.250 nan 0.000 0.466 9 P HA -0.259 nan 4.420 nan 0.000 0.216 9 P C 1.269 178.605 177.300 0.061 0.000 1.167 9 P CA 1.153 64.282 63.100 0.048 0.000 0.914 9 P CB 0.068 31.785 31.700 0.029 0.000 0.793 10 I N -0.620 119.963 120.570 0.022 0.000 2.264 10 I HA -0.239 3.931 4.170 0.000 0.000 0.248 10 I C 1.994 178.144 176.117 0.055 0.000 1.111 10 I CA 2.355 63.655 61.300 0.001 0.000 1.382 10 I CB -1.202 36.767 38.000 -0.052 0.000 1.060 10 I HN 0.051 nan 8.210 nan 0.000 0.418 11 T N -2.075 112.513 114.554 0.057 0.000 2.951 11 T HA -0.066 4.284 4.350 0.000 0.000 0.268 11 T C 1.974 176.718 174.700 0.073 0.000 1.073 11 T CA 1.147 63.285 62.100 0.064 0.000 1.134 11 T CB -0.698 68.213 68.868 0.071 0.000 0.884 11 T HN 0.373 nan 8.240 nan 0.000 0.479 12 L N 0.063 121.334 121.223 0.081 0.000 2.109 12 L HA 0.054 4.394 4.340 0.000 0.000 0.207 12 L C 2.790 179.710 176.870 0.084 0.000 1.086 12 L CA 1.664 56.546 54.840 0.070 0.000 0.760 12 L CB -0.707 41.389 42.059 0.062 0.000 0.910 12 L HN 0.392 nan 8.230 nan 0.000 0.437 13 H N 0.692 119.766 119.070 0.006 0.000 2.290 13 H HA -0.200 4.356 4.556 0.000 0.000 0.298 13 H C 2.254 177.580 175.328 -0.004 0.000 1.087 13 H CA 2.170 58.220 56.048 0.002 0.000 1.291 13 H CB 0.036 29.797 29.762 -0.002 0.000 1.369 13 H HN 0.176 nan 8.280 nan 0.000 0.492 14 I N -0.168 120.528 120.570 0.210 0.000 2.226 14 I HA -0.208 3.962 4.170 0.000 0.000 0.245 14 I C 2.370 178.484 176.117 -0.005 0.000 1.100 14 I CA 0.881 62.243 61.300 0.102 0.000 1.374 14 I CB -0.248 37.790 38.000 0.064 0.000 1.057 14 I HN 0.328 nan 8.210 nan 0.000 0.413 15 L N 0.625 121.852 121.223 0.006 0.000 2.079 15 L HA -0.191 4.149 4.340 0.000 0.000 0.210 15 L C 2.407 179.267 176.870 -0.015 0.000 1.081 15 L CA 2.097 56.933 54.840 -0.008 0.000 0.752 15 L CB -1.003 41.067 42.059 0.018 0.000 0.896 15 L HN 0.144 nan 8.230 nan 0.000 0.433 16 T N -0.342 114.192 114.554 -0.034 0.000 2.684 16 T HA -0.204 4.146 4.350 0.000 0.000 0.267 16 T C 1.794 176.465 174.700 -0.047 0.000 1.036 16 T CA 1.774 63.845 62.100 -0.049 0.000 1.148 16 T CB -0.220 68.589 68.868 -0.099 0.000 0.863 16 T HN 0.514 nan 8.240 nan 0.000 0.436 17 Q N 0.637 120.387 119.800 -0.083 0.000 2.096 17 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 17 Q C 2.494 178.504 176.000 0.016 0.000 0.982 17 Q CA 1.094 56.872 55.803 -0.043 0.000 0.850 17 Q CB -0.539 28.166 28.738 -0.055 0.000 0.901 17 Q HN 0.495 nan 8.270 nan 0.000 0.422 18 L N 0.132 121.342 121.223 -0.022 0.000 2.056 18 L HA -0.161 4.179 4.340 0.000 0.000 0.207 18 L C 2.669 179.651 176.870 0.187 0.000 1.078 18 L CA 1.101 55.945 54.840 0.007 0.000 0.749 18 L CB -0.331 41.624 42.059 -0.173 0.000 0.901 18 L HN 0.158 nan 8.230 nan 0.000 0.433 19 R N -0.210 120.345 120.500 0.092 0.000 2.075 19 R HA -0.114 4.226 4.340 0.000 0.000 0.232 19 R C 0.635 176.969 176.300 0.057 0.000 1.126 19 R CA 0.541 56.690 56.100 0.082 0.000 0.963 19 R CB -0.378 29.948 30.300 0.044 0.000 0.858 19 R HN 0.196 nan 8.270 nan 0.000 0.435 20 D N 1.811 122.240 120.400 0.047 0.000 2.502 20 D HA -0.098 4.542 4.640 0.000 0.000 0.249 20 D C 0.706 176.999 176.300 -0.012 0.000 1.188 20 D CA 0.453 54.470 54.000 0.028 0.000 0.890 20 D CB 0.736 41.576 40.800 0.067 0.000 1.140 20 D HN 0.236 nan 8.370 nan 0.000 0.505 21 K N 3.130 123.434 120.400 -0.159 0.000 2.442 21 K HA -0.168 4.152 4.320 0.000 0.000 0.198 21 K C 0.787 177.204 176.600 -0.304 0.000 1.042 21 K CA 0.989 57.116 56.287 -0.266 0.000 0.958 21 K CB -0.195 32.071 32.500 -0.390 0.000 0.766 21 K HN 0.478 nan 8.250 nan 0.000 0.474 22 Y N 1.832 122.140 120.300 0.012 0.000 2.495 22 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 22 Y C 0.035 175.948 175.900 0.022 0.000 1.186 22 Y CA -0.436 57.670 58.100 0.009 0.000 1.266 22 Y CB 0.581 39.045 38.460 0.006 0.000 1.101 22 Y HN -0.071 nan 8.280 nan 0.000 0.517 23 T N 1.928 116.558 114.554 0.128 0.000 2.733 23 T HA 0.076 4.426 4.350 0.000 0.000 0.294 23 T C -0.206 174.557 174.700 0.105 0.000 0.956 23 T CA -1.010 61.171 62.100 0.135 0.000 0.987 23 T CB 0.309 69.284 68.868 0.179 0.000 0.920 23 T HN 0.245 nan 8.240 nan 0.000 0.470 24 D N 2.431 122.885 120.400 0.090 0.000 2.362 24 D HA -0.063 4.577 4.640 0.000 0.000 0.238 24 D C 1.430 177.773 176.300 0.071 0.000 1.212 24 D CA -0.434 53.601 54.000 0.057 0.000 0.902 24 D CB 0.790 41.623 40.800 0.054 0.000 1.180 24 D HN 0.662 nan 8.370 nan 0.000 0.445 25 Q N 0.312 120.124 119.800 0.020 0.000 2.135 25 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 25 Q C 2.129 178.180 176.000 0.084 0.000 0.981 25 Q CA 1.311 57.122 55.803 0.014 0.000 0.856 25 Q CB -0.389 28.326 28.738 -0.037 0.000 0.902 25 Q HN 0.636 nan 8.270 nan 0.000 0.425 26 I N 1.451 122.064 120.570 0.071 0.000 2.127 26 I HA -0.268 3.902 4.170 0.000 0.000 0.241 26 I C 2.036 178.199 176.117 0.077 0.000 1.075 26 I CA 1.334 62.677 61.300 0.070 0.000 1.334 26 I CB -0.533 37.501 38.000 0.056 0.000 1.040 26 I HN 0.368 nan 8.210 nan 0.000 0.405 27 N N 0.364 119.115 118.700 0.084 0.000 2.396 27 N HA -0.149 4.591 4.740 0.000 0.000 0.180 27 N C 1.781 177.338 175.510 0.079 0.000 1.028 27 N CA 1.020 54.111 53.050 0.070 0.000 0.893 27 N CB -0.201 38.327 38.487 0.068 0.000 0.967 27 N HN 0.252 nan 8.380 nan 0.000 0.440 28 F N 2.629 122.563 119.950 -0.027 0.000 2.075 28 F HA -0.089 4.438 4.527 0.000 0.000 0.297 28 F C 2.453 178.223 175.800 -0.050 0.000 1.113 28 F CA 1.393 59.367 58.000 -0.044 0.000 1.218 28 F CB -0.027 38.927 39.000 -0.076 0.000 0.984 28 F HN -0.129 nan 8.300 nan 0.000 0.472 29 R N 0.392 120.957 120.500 0.109 0.000 2.083 29 R HA -0.170 4.170 4.340 0.000 0.000 0.237 29 R C 2.243 178.522 176.300 -0.034 0.000 1.137 29 R CA 1.871 57.983 56.100 0.019 0.000 0.951 29 R CB -0.497 29.838 30.300 0.058 0.000 0.851 29 R HN 0.285 nan 8.270 nan 0.000 0.434 30 K N 0.298 120.692 120.400 -0.010 0.000 2.074 30 K HA -0.141 4.179 4.320 0.000 0.000 0.209 30 K C 1.884 178.451 176.600 -0.054 0.000 1.048 30 K CA 1.352 57.628 56.287 -0.018 0.000 0.926 30 K CB -0.172 32.329 32.500 0.000 0.000 0.713 30 K HN 0.175 nan 8.250 nan 0.000 0.444 31 N N 0.903 119.545 118.700 -0.096 0.000 2.188 31 N HA -0.132 4.608 4.740 0.000 0.000 0.184 31 N C 1.705 177.122 175.510 -0.156 0.000 1.018 31 N CA 0.803 53.780 53.050 -0.123 0.000 0.858 31 N CB -0.145 38.241 38.487 -0.168 0.000 0.989 31 N HN 0.034 nan 8.380 nan 0.000 0.426 32 L N 0.914 122.005 121.223 -0.220 0.000 2.083 32 L HA -0.064 4.276 4.340 0.000 0.000 0.209 32 L C 2.140 178.959 176.870 -0.085 0.000 1.083 32 L CA 1.044 55.773 54.840 -0.185 0.000 0.752 32 L CB -0.599 41.338 42.059 -0.205 0.000 0.899 32 L HN -0.087 nan 8.230 nan 0.000 0.433 33 V N -0.769 119.108 119.914 -0.060 0.000 2.307 33 V HA -0.251 3.869 4.120 0.000 0.000 0.245 33 V C 2.689 178.757 176.094 -0.043 0.000 1.045 33 V CA 1.780 64.060 62.300 -0.034 0.000 1.024 33 V CB -0.632 31.180 31.823 -0.018 0.000 0.651 33 V HN 0.434 nan 8.190 nan 0.000 0.449 34 R N -0.329 120.141 120.500 -0.049 0.000 2.091 34 R HA -0.163 4.177 4.340 0.000 0.000 0.238 34 R C 2.344 178.616 176.300 -0.047 0.000 1.136 34 R CA 1.696 57.767 56.100 -0.049 0.000 0.959 34 R CB -0.314 29.960 30.300 -0.044 0.000 0.856 34 R HN 0.427 nan 8.270 nan 0.000 0.437 35 L N -0.542 120.654 121.223 -0.046 0.000 2.017 35 L HA -0.119 4.221 4.340 0.000 0.000 0.208 35 L C 2.522 179.379 176.870 -0.022 0.000 1.073 35 L CA 1.500 56.324 54.840 -0.028 0.000 0.745 35 L CB -0.836 41.204 42.059 -0.032 0.000 0.894 35 L HN 0.474 nan 8.230 nan 0.000 0.432 36 G N -0.511 108.272 108.800 -0.029 0.000 2.513 36 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 36 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 36 G C 1.705 176.570 174.900 -0.058 0.000 1.160 36 G CA 0.939 46.022 45.100 -0.028 0.000 0.767 36 G HN 0.267 nan 8.290 nan 0.000 0.571 37 R N -0.304 120.154 120.500 -0.070 0.000 2.083 37 R HA -0.001 4.339 4.340 0.000 0.000 0.237 37 R C 2.694 178.943 176.300 -0.085 0.000 1.137 37 R CA 1.368 57.406 56.100 -0.104 0.000 0.951 37 R CB -0.341 29.903 30.300 -0.093 0.000 0.851 37 R HN 0.445 nan 8.270 nan 0.000 0.434 38 I N 0.592 121.135 120.570 -0.045 0.000 2.142 38 I HA -0.314 3.856 4.170 0.000 0.000 0.240 38 I C 2.142 178.300 176.117 0.068 0.000 1.078 38 I CA 1.293 62.597 61.300 0.006 0.000 1.343 38 I CB -0.247 37.754 38.000 0.001 0.000 1.046 38 I HN 0.194 nan 8.210 nan 0.000 0.405 39 L N 0.416 121.659 121.223 0.034 0.000 2.127 39 L HA -0.172 4.168 4.340 0.000 0.000 0.211 39 L C 2.628 179.447 176.870 -0.084 0.000 1.089 39 L CA 1.441 56.300 54.840 0.033 0.000 0.757 39 L CB -1.182 40.900 42.059 0.039 0.000 0.899 39 L HN 0.359 nan 8.230 nan 0.000 0.434 40 G N -0.672 108.050 108.800 -0.130 0.000 2.433 40 G HA2 -0.364 3.596 3.960 0.000 0.000 0.216 40 G HA3 -0.364 3.596 3.960 0.000 0.000 0.216 40 G C 1.451 176.170 174.900 -0.302 0.000 1.186 40 G CA 0.899 45.817 45.100 -0.304 0.000 0.779 40 G HN 0.386 nan 8.290 nan 0.000 0.543 41 Y N 1.639 121.761 120.300 -0.298 0.000 2.114 41 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 41 Y C 2.805 178.640 175.900 -0.109 0.000 1.165 41 Y CA 2.395 60.374 58.100 -0.203 0.000 1.148 41 Y CB -0.110 38.267 38.460 -0.137 0.000 0.972 41 Y HN 0.175 nan 8.280 nan 0.000 0.504 42 E N 0.621 120.785 120.200 -0.061 0.000 2.058 42 E HA -0.229 4.121 4.350 0.000 0.000 0.194 42 E C 2.408 178.932 176.600 -0.127 0.000 0.997 42 E CA 1.845 58.218 56.400 -0.044 0.000 0.801 42 E CB -0.557 29.281 29.700 0.231 0.000 0.746 42 E HN 0.652 nan 8.360 nan 0.000 0.450 43 I N 1.034 121.399 120.570 -0.343 0.000 2.208 43 I HA -0.275 3.895 4.170 0.000 0.000 0.245 43 I C 2.391 178.347 176.117 -0.269 0.000 1.097 43 I CA 0.833 61.796 61.300 -0.561 0.000 1.363 43 I CB -0.264 37.260 38.000 -0.793 0.000 1.051 43 I HN -0.018 nan 8.210 nan 0.000 0.413 44 S N 1.070 116.678 115.700 -0.154 0.000 2.372 44 S HA -0.219 4.251 4.470 0.000 0.000 0.227 44 S C 1.621 176.141 174.600 -0.132 0.000 1.044 44 S CA 1.659 59.807 58.200 -0.085 0.000 1.050 44 S CB -0.475 62.638 63.200 -0.145 0.000 0.901 44 S HN 0.478 nan 8.310 nan 0.000 0.447 45 N N 0.892 119.465 118.700 -0.211 0.000 2.573 45 N HA -0.044 4.696 4.740 0.000 0.000 0.187 45 N C 1.591 177.115 175.510 0.023 0.000 1.107 45 N CA 1.358 54.327 53.050 -0.136 0.000 0.918 45 N CB -0.360 38.006 38.487 -0.200 0.000 0.966 45 N HN 0.717 nan 8.380 nan 0.000 0.448 46 T N -2.650 111.936 114.554 0.053 0.000 3.044 46 T HA 0.218 4.568 4.350 0.000 0.000 0.250 46 T C 0.969 175.757 174.700 0.146 0.000 1.081 46 T CA -0.257 61.944 62.100 0.169 0.000 1.040 46 T CB 0.182 69.192 68.868 0.238 0.000 0.962 46 T HN -0.051 nan 8.240 nan 0.000 0.506 47 L N 2.279 123.541 121.223 0.066 0.000 2.499 47 L HA 0.173 4.513 4.340 0.000 0.000 0.281 47 L C 0.668 177.630 176.870 0.154 0.000 1.234 47 L CA -0.131 54.740 54.840 0.053 0.000 0.839 47 L CB 0.231 42.280 42.059 -0.017 0.000 1.104 47 L HN 0.281 nan 8.230 nan 0.000 0.500 48 D N 1.227 121.682 120.400 0.091 0.000 2.389 48 D HA 0.204 4.844 4.640 0.000 0.000 0.247 48 D C -0.846 175.528 176.300 0.124 0.000 1.128 48 D CA 0.302 54.339 54.000 0.062 0.000 0.884 48 D CB 0.733 41.539 40.800 0.011 0.000 1.194 48 D HN 0.314 nan 8.370 nan 0.000 0.441 49 Y N -0.342 119.964 120.300 0.009 0.000 2.677 49 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 49 Y C -0.785 175.119 175.900 0.007 0.000 1.154 49 Y CA -1.170 56.932 58.100 0.003 0.000 1.070 49 Y CB 0.897 39.359 38.460 0.003 0.000 1.294 49 Y HN 0.297 nan 8.280 nan 0.000 0.475 50 E N 1.711 122.014 120.200 0.173 0.000 2.299 50 E HA 0.601 4.951 4.350 0.000 0.000 0.265 50 E C -1.511 175.198 176.600 0.181 0.000 0.911 50 E CA -0.966 55.476 56.400 0.071 0.000 0.789 50 E CB 2.719 32.441 29.700 0.037 0.000 1.246 50 E HN 0.728 nan 8.360 nan 0.000 0.427 51 I N 2.241 122.876 120.570 0.108 0.000 2.396 51 I HA 0.326 4.496 4.170 0.000 0.000 0.292 51 I C 0.285 176.444 176.117 0.070 0.000 0.999 51 I CA -0.784 60.586 61.300 0.116 0.000 1.310 51 I CB 1.396 39.449 38.000 0.088 0.000 1.404 51 I HN 0.532 nan 8.210 nan 0.000 0.496 52 V N 2.292 122.244 119.914 0.062 0.000 3.105 52 V HA 0.651 4.771 4.120 0.000 0.000 0.311 52 V C -0.991 175.122 176.094 0.032 0.000 1.287 52 V CA -0.687 61.638 62.300 0.041 0.000 1.066 52 V CB 2.024 33.870 31.823 0.037 0.000 1.105 52 V HN 0.810 nan 8.190 nan 0.000 0.462 53 E N -0.657 119.557 120.200 0.024 0.000 2.312 53 E HA 0.777 5.127 4.350 0.000 0.000 0.267 53 E C -2.018 174.591 176.600 0.015 0.000 0.894 53 E CA -0.787 55.625 56.400 0.019 0.000 0.773 53 E CB 2.545 32.255 29.700 0.016 0.000 1.241 53 E HN 0.836 nan 8.360 nan 0.000 0.432 54 V N 2.542 122.463 119.914 0.013 0.000 2.932 54 V HA 0.309 4.429 4.120 0.000 0.000 0.307 54 V C -1.485 174.613 176.094 0.008 0.000 1.147 54 V CA -0.550 61.755 62.300 0.010 0.000 0.951 54 V CB 2.034 33.862 31.823 0.009 0.000 1.031 54 V HN 0.811 nan 8.190 nan 0.000 0.426 55 E N 3.198 123.401 120.200 0.006 0.000 2.174 55 E HA 0.564 4.914 4.350 0.000 0.000 0.282 55 E C -0.187 176.416 176.600 0.004 0.000 0.992 55 E CA -0.365 56.038 56.400 0.005 0.000 0.803 55 E CB 1.483 31.186 29.700 0.005 0.000 1.090 55 E HN 0.906 nan 8.360 nan 0.000 0.396 56 T N 1.275 115.831 114.554 0.004 0.000 2.902 56 T HA 0.314 4.664 4.350 0.000 0.000 0.280 56 T C -1.816 172.885 174.700 0.002 0.000 0.992 56 T CA -1.710 60.392 62.100 0.003 0.000 1.015 56 T CB 1.284 70.153 68.868 0.003 0.000 1.044 56 T HN 0.257 nan 8.240 nan 0.000 0.520 57 P HA 0.033 nan 4.420 nan 0.000 0.220 57 P C 1.080 178.381 177.300 0.001 0.000 1.144 57 P CA 0.837 63.938 63.100 0.001 0.000 0.800 57 P CB -0.075 31.625 31.700 0.000 0.000 0.772 58 L N -2.017 119.206 121.223 0.001 0.000 2.645 58 L HA 0.163 4.503 4.340 0.000 0.000 0.235 58 L C 1.283 178.154 176.870 0.002 0.000 1.150 58 L CA 0.448 55.289 54.840 0.002 0.000 0.911 58 L CB -1.188 40.873 42.059 0.002 0.000 1.077 58 L HN 0.137 nan 8.230 nan 0.000 0.438 59 G N 1.017 109.819 108.800 0.002 0.000 2.225 59 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 59 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 59 G C 0.195 175.097 174.900 0.003 0.000 1.024 59 G CA 0.505 45.606 45.100 0.003 0.000 0.784 59 G HN 0.354 nan 8.290 nan 0.000 0.507 60 V N -4.080 115.836 119.914 0.003 0.000 2.919 60 V HA 0.911 5.031 4.120 0.000 0.000 0.316 60 V C -0.027 176.070 176.094 0.005 0.000 1.077 60 V CA -1.683 60.619 62.300 0.004 0.000 0.977 60 V CB 1.921 33.746 31.823 0.004 0.000 1.039 60 V HN 0.239 nan 8.190 nan 0.000 0.441 61 K N 1.525 121.929 120.400 0.006 0.000 2.164 61 K HA 0.738 5.058 4.320 0.000 0.000 0.258 61 K C -0.587 176.018 176.600 0.008 0.000 0.951 61 K CA -0.401 55.890 56.287 0.007 0.000 0.844 61 K CB 1.944 34.449 32.500 0.007 0.000 1.099 61 K HN 0.987 nan 8.250 nan 0.000 0.435 62 T N 0.771 115.330 114.554 0.009 0.000 2.868 62 T HA 0.299 4.649 4.350 0.000 0.000 0.306 62 T C -1.280 173.428 174.700 0.014 0.000 1.224 62 T CA -0.874 61.233 62.100 0.011 0.000 1.012 62 T CB 1.111 69.984 68.868 0.009 0.000 1.221 62 T HN 0.410 nan 8.240 nan 0.000 0.499 63 K N 1.148 121.558 120.400 0.017 0.000 2.154 63 K HA 0.655 4.975 4.320 0.000 0.000 0.264 63 K C 0.289 176.903 176.600 0.023 0.000 1.008 63 K CA -0.532 55.769 56.287 0.023 0.000 0.937 63 K CB 1.225 33.742 32.500 0.029 0.000 1.002 63 K HN 0.758 nan 8.250 nan 0.000 0.469 64 G N 0.060 108.877 108.800 0.028 0.000 2.788 64 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 64 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 64 G C -1.518 173.404 174.900 0.037 0.000 1.392 64 G CA -0.542 44.572 45.100 0.022 0.000 0.810 64 G HN 0.354 nan 8.290 nan 0.000 0.508 65 V N 0.268 120.191 119.914 0.015 0.000 2.815 65 V HA 0.698 4.818 4.120 0.000 0.000 0.314 65 V C -1.213 174.896 176.094 0.024 0.000 1.064 65 V CA -0.573 61.742 62.300 0.026 0.000 0.952 65 V CB 2.053 33.806 31.823 -0.116 0.000 1.020 65 V HN 0.745 nan 8.190 nan 0.000 0.439 66 D N 2.534 122.979 120.400 0.075 0.000 2.478 66 D HA 0.341 4.981 4.640 0.000 0.000 0.240 66 D C -0.720 175.637 176.300 0.095 0.000 1.364 66 D CA -0.325 53.710 54.000 0.058 0.000 0.987 66 D CB 1.289 42.120 40.800 0.052 0.000 1.328 66 D HN 0.431 nan 8.370 nan 0.000 0.584 67 I N 4.189 124.796 120.570 0.062 0.000 2.227 67 I HA 0.039 4.209 4.170 0.000 0.000 0.297 67 I C 2.014 178.161 176.117 0.051 0.000 1.173 67 I CA -0.129 61.223 61.300 0.087 0.000 1.356 67 I CB 0.324 38.351 38.000 0.046 0.000 1.485 67 I HN 0.401 nan 8.210 nan 0.000 0.604 68 T N -0.856 113.729 114.554 0.051 0.000 2.803 68 T HA -0.215 4.135 4.350 0.000 0.000 0.269 68 T C 1.356 176.059 174.700 0.004 0.000 1.052 68 T CA 1.194 63.308 62.100 0.024 0.000 1.136 68 T CB -0.176 68.704 68.868 0.020 0.000 0.864 68 T HN 0.368 nan 8.240 nan 0.000 0.467 69 D N 1.171 121.573 120.400 0.002 0.000 2.354 69 D HA 0.009 4.649 4.640 0.000 0.000 0.216 69 D C 1.705 177.963 176.300 -0.069 0.000 0.970 69 D CA 0.331 54.309 54.000 -0.035 0.000 0.905 69 D CB -0.433 40.344 40.800 -0.037 0.000 0.903 69 D HN 0.446 nan 8.370 nan 0.000 0.508 70 L N 0.264 121.467 121.223 -0.033 0.000 2.549 70 L HA -0.094 4.247 4.340 0.000 0.000 0.230 70 L C 1.418 178.270 176.870 -0.031 0.000 1.162 70 L CA 0.595 55.423 54.840 -0.019 0.000 0.834 70 L CB -0.150 41.938 42.059 0.047 0.000 0.947 70 L HN 0.057 nan 8.230 nan 0.000 0.452 71 N N -0.369 118.309 118.700 -0.037 0.000 2.254 71 N HA 0.039 4.779 4.740 0.000 0.000 0.190 71 N C 0.107 175.583 175.510 -0.055 0.000 1.107 71 N CA 0.220 53.250 53.050 -0.033 0.000 0.869 71 N CB 0.407 38.883 38.487 -0.019 0.000 0.983 71 N HN 0.323 nan 8.380 nan 0.000 0.487 72 N N 1.120 119.771 118.700 -0.081 0.000 2.806 72 N HA 0.306 5.046 4.740 0.000 0.000 0.315 72 N C -0.680 174.745 175.510 -0.142 0.000 1.738 72 N CA 0.027 53.024 53.050 -0.089 0.000 0.993 72 N CB 1.203 39.650 38.487 -0.068 0.000 1.324 72 N HN 0.144 nan 8.380 nan 0.000 0.493 73 I N 0.430 120.896 120.570 -0.174 0.000 2.465 73 I HA 0.410 4.580 4.170 0.000 0.000 0.291 73 I C -0.519 175.493 176.117 -0.176 0.000 1.014 73 I CA -1.018 60.126 61.300 -0.261 0.000 1.093 73 I CB 2.503 40.220 38.000 -0.471 0.000 1.267 73 I HN -0.268 nan 8.210 nan 0.000 0.431 74 V N 7.121 126.938 119.914 -0.160 0.000 2.443 74 V HA 0.451 4.571 4.120 0.000 0.000 0.293 74 V C -0.134 175.900 176.094 -0.099 0.000 1.021 74 V CA -0.415 61.825 62.300 -0.101 0.000 0.848 74 V CB 2.004 33.783 31.823 -0.072 0.000 0.998 74 V HN 0.477 nan 8.190 nan 0.000 0.424 75 I N 5.753 126.281 120.570 -0.070 0.000 2.336 75 I HA 0.465 4.635 4.170 0.000 0.000 0.292 75 I C -0.370 175.732 176.117 -0.025 0.000 0.991 75 I CA -0.363 60.910 61.300 -0.046 0.000 1.227 75 I CB 1.581 39.574 38.000 -0.011 0.000 1.366 75 I HN 0.414 nan 8.210 nan 0.000 0.466 76 I N 6.159 126.716 120.570 -0.022 0.000 2.321 76 I HA 0.203 4.373 4.170 0.000 0.000 0.291 76 I C 0.028 176.144 176.117 -0.001 0.000 0.998 76 I CA -0.453 60.836 61.300 -0.018 0.000 1.227 76 I CB 1.114 39.096 38.000 -0.032 0.000 1.368 76 I HN 0.542 nan 8.210 nan 0.000 0.466 77 N N 7.246 125.951 118.700 0.009 0.000 2.420 77 N HA 0.284 5.025 4.740 0.000 0.000 0.249 77 N C 0.691 176.216 175.510 0.025 0.000 1.033 77 N CA -0.102 52.967 53.050 0.031 0.000 0.944 77 N CB 1.281 39.798 38.487 0.049 0.000 1.113 77 N HN 0.595 nan 8.380 nan 0.000 0.502 78 I N 3.802 124.390 120.570 0.029 0.000 3.001 78 I HA -0.062 4.108 4.170 0.000 0.000 0.268 78 I C 0.715 176.867 176.117 0.059 0.000 1.267 78 I CA 0.381 61.689 61.300 0.014 0.000 1.472 78 I CB -0.121 37.894 38.000 0.024 0.000 1.089 78 I HN 0.545 nan 8.210 nan 0.000 0.468 79 L N -1.372 119.910 121.223 0.098 0.000 1.437 79 L HA -0.339 4.001 4.340 0.000 0.000 0.353 79 L C 0.966 177.939 176.870 0.173 0.000 1.016 79 L CA -0.077 54.847 54.840 0.141 0.000 1.221 79 L CB -0.656 41.521 42.059 0.198 0.000 0.476 79 L HN 0.285 nan 8.230 nan 0.000 0.219 80 R N -1.241 119.358 120.500 0.165 0.000 3.923 80 R HA -0.331 4.009 4.340 0.000 0.000 0.400 80 R C 1.086 177.634 176.300 0.414 0.000 0.241 80 R CA 1.521 57.751 56.100 0.218 0.000 1.284 80 R CB -1.675 28.759 30.300 0.224 0.000 1.006 80 R HN 1.054 nan 8.270 nan 0.000 0.559 81 A N 0.453 123.525 122.820 0.419 0.000 2.076 81 A HA -0.008 4.312 4.320 0.000 0.000 0.220 81 A C 2.201 179.922 177.584 0.228 0.000 1.160 81 A CA 2.360 54.592 52.037 0.326 0.000 0.653 81 A CB -0.665 18.464 19.000 0.215 0.000 0.801 81 A HN 0.698 nan 8.150 nan 0.000 0.455 82 A N -0.521 122.414 122.820 0.191 0.000 2.015 82 A HA 0.089 4.409 4.320 0.000 0.000 0.219 82 A C 2.124 179.786 177.584 0.130 0.000 1.163 82 A CA 1.383 53.500 52.037 0.134 0.000 0.646 82 A CB -0.773 18.290 19.000 0.105 0.000 0.806 82 A HN 0.351 nan 8.150 nan 0.000 0.448 83 V N 0.780 120.796 119.914 0.170 0.000 2.233 83 V HA -0.258 3.862 4.120 0.000 0.000 0.252 83 V C 0.033 176.202 176.094 0.124 0.000 1.063 83 V CA 2.853 65.244 62.300 0.151 0.000 1.032 83 V CB -1.705 30.232 31.823 0.190 0.000 0.645 83 V HN 0.410 nan 8.190 nan 0.000 0.446 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.847 179.172 177.300 0.042 0.000 1.150 84 P CA 1.099 64.249 63.100 0.083 0.000 0.837 84 P CB -0.068 31.674 31.700 0.070 0.000 0.786 85 L N -0.593 120.657 121.223 0.045 0.000 2.056 85 L HA -0.101 4.239 4.340 0.000 0.000 0.207 85 L C 2.155 179.043 176.870 0.030 0.000 1.078 85 L CA 1.782 56.638 54.840 0.026 0.000 0.749 85 L CB -1.160 40.921 42.059 0.036 0.000 0.901 85 L HN -0.196 nan 8.230 nan 0.000 0.433 86 V N -0.214 119.728 119.914 0.047 0.000 2.407 86 V HA -0.255 3.865 4.120 0.000 0.000 0.248 86 V C 2.616 178.732 176.094 0.036 0.000 1.055 86 V CA 1.672 63.999 62.300 0.044 0.000 1.049 86 V CB -0.661 31.194 31.823 0.053 0.000 0.662 86 V HN 0.544 nan 8.190 nan 0.000 0.455 87 E N 1.250 121.472 120.200 0.037 0.000 2.085 87 E HA -0.168 4.182 4.350 0.000 0.000 0.194 87 E C 2.186 178.789 176.600 0.005 0.000 0.994 87 E CA 1.885 58.301 56.400 0.026 0.000 0.801 87 E CB -0.859 28.861 29.700 0.033 0.000 0.743 87 E HN 0.467 nan 8.360 nan 0.000 0.453 88 G N 0.569 109.367 108.800 -0.004 0.000 2.404 88 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 88 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 88 G C 1.656 176.527 174.900 -0.050 0.000 1.174 88 G CA 0.882 45.964 45.100 -0.030 0.000 0.780 88 G HN 0.308 nan 8.290 nan 0.000 0.537 89 L N -0.021 121.189 121.223 -0.020 0.000 2.012 89 L HA -0.055 4.285 4.340 0.000 0.000 0.210 89 L C 2.944 179.824 176.870 0.017 0.000 1.073 89 L CA 0.690 55.528 54.840 -0.003 0.000 0.748 89 L CB -0.446 41.655 42.059 0.070 0.000 0.891 89 L HN 0.191 nan 8.230 nan 0.000 0.431 90 L N -0.475 120.770 121.223 0.037 0.000 2.042 90 L HA -0.225 4.115 4.340 0.000 0.000 0.210 90 L C 2.692 179.558 176.870 -0.005 0.000 1.076 90 L CA 1.072 55.940 54.840 0.047 0.000 0.749 90 L CB -0.581 41.499 42.059 0.036 0.000 0.893 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 K N 0.163 120.537 120.400 -0.044 0.000 2.209 91 K HA -0.088 4.232 4.320 0.000 0.000 0.204 91 K C 2.093 178.612 176.600 -0.135 0.000 1.048 91 K CA 1.384 57.630 56.287 -0.069 0.000 0.940 91 K CB -0.428 32.033 32.500 -0.065 0.000 0.729 91 K HN 0.318 nan 8.250 nan 0.000 0.451 92 A N 0.162 122.837 122.820 -0.243 0.000 1.930 92 A HA 0.029 4.349 4.320 0.000 0.000 0.215 92 A C 0.756 177.962 177.584 -0.631 0.000 1.176 92 A CA 0.596 52.333 52.037 -0.500 0.000 0.632 92 A CB -0.141 18.402 19.000 -0.761 0.000 0.819 92 A HN 0.195 nan 8.150 nan 0.000 0.445 93 F N -0.576 119.333 119.950 -0.068 0.000 2.371 93 F HA 0.329 4.856 4.527 -0.000 0.000 0.343 93 F C -1.837 173.931 175.800 -0.054 0.000 1.150 93 F CA -1.958 55.998 58.000 -0.075 0.000 1.220 93 F CB 1.181 40.120 39.000 -0.103 0.000 1.475 93 F HN 0.076 nan 8.300 nan 0.000 0.521 94 P HA -0.224 nan 4.420 nan 0.000 0.217 94 P C 0.675 178.003 177.300 0.047 0.000 1.151 94 P CA 1.680 64.804 63.100 0.039 0.000 0.849 94 P CB 0.140 31.849 31.700 0.014 0.000 0.787 95 K N -1.179 119.257 120.400 0.060 0.000 2.469 95 K HA 0.345 4.665 4.320 0.000 0.000 0.201 95 K C 0.442 177.054 176.600 0.021 0.000 1.028 95 K CA -0.397 55.909 56.287 0.033 0.000 1.170 95 K CB 0.247 32.761 32.500 0.023 0.000 0.874 95 K HN 0.078 nan 8.250 nan 0.000 0.507 96 A N 1.520 124.364 122.820 0.041 0.000 2.327 96 A HA 0.347 4.667 4.320 0.000 0.000 0.283 96 A C -0.098 177.483 177.584 -0.006 0.000 1.127 96 A CA -0.479 51.557 52.037 -0.002 0.000 0.810 96 A CB 0.459 19.469 19.000 0.016 0.000 1.066 96 A HN 0.257 nan 8.150 nan 0.000 0.492 97 R N 0.278 120.761 120.500 -0.029 0.000 2.549 97 R HA 0.501 4.841 4.340 0.000 0.000 0.267 97 R C -0.227 176.062 176.300 -0.019 0.000 1.045 97 R CA -0.397 55.691 56.100 -0.020 0.000 1.115 97 R CB 0.936 31.220 30.300 -0.027 0.000 1.121 97 R HN 0.854 nan 8.270 nan 0.000 0.543 98 Q N 0.340 120.135 119.800 -0.008 0.000 2.331 98 Q HA 0.521 4.861 4.340 0.000 0.000 0.272 98 Q C -1.403 174.595 176.000 -0.003 0.000 1.062 98 Q CA -0.710 55.092 55.803 -0.003 0.000 0.806 98 Q CB 2.347 31.093 28.738 0.013 0.000 1.312 98 Q HN 0.799 nan 8.270 nan 0.000 0.431 99 G N 0.791 109.584 108.800 -0.012 0.000 2.630 99 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 99 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 99 G C -1.217 173.675 174.900 -0.013 0.000 1.285 99 G CA -0.367 44.720 45.100 -0.021 0.000 0.958 99 G HN 0.837 nan 8.290 nan 0.000 0.479 100 V N -1.555 118.345 119.914 -0.023 0.000 2.709 100 V HA 0.786 4.907 4.120 0.000 0.000 0.308 100 V C -0.869 175.172 176.094 -0.088 0.000 1.062 100 V CA -0.989 61.309 62.300 -0.003 0.000 0.901 100 V CB 1.587 33.477 31.823 0.111 0.000 1.003 100 V HN 0.655 nan 8.190 nan 0.000 0.425 101 I N 5.047 125.557 120.570 -0.100 0.000 2.595 101 I HA 0.453 4.623 4.170 0.000 0.000 0.275 101 I C 0.963 176.933 176.117 -0.245 0.000 1.092 101 I CA -0.457 60.732 61.300 -0.186 0.000 1.145 101 I CB 1.479 39.385 38.000 -0.156 0.000 1.276 101 I HN 0.912 nan 8.210 nan 0.000 0.497 102 G N 4.835 113.413 108.800 -0.370 0.000 2.367 102 G HA2 0.473 4.434 3.960 0.000 0.000 0.282 102 G HA3 0.473 4.434 3.960 0.000 0.000 0.282 102 G C -0.001 174.174 174.900 -1.208 0.000 1.140 102 G CA -0.030 44.573 45.100 -0.828 0.000 1.088 102 G HN 0.651 nan 8.290 nan 0.000 0.431 103 A N 2.549 125.038 122.820 -0.551 0.000 2.365 103 A HA 0.868 5.188 4.320 0.000 0.000 0.318 103 A C -0.064 177.521 177.584 0.002 0.000 1.091 103 A CA -0.624 51.245 52.037 -0.280 0.000 0.763 103 A CB 1.844 20.758 19.000 -0.142 0.000 1.248 103 A HN 0.683 nan 8.150 nan 0.000 0.442 104 S N 0.906 116.691 115.700 0.141 0.000 2.736 104 S HA 0.455 4.925 4.470 0.000 0.000 0.285 104 S C -0.166 174.534 174.600 0.166 0.000 1.163 104 S CA -0.772 57.554 58.200 0.209 0.000 1.025 104 S CB 1.268 64.663 63.200 0.326 0.000 1.030 104 S HN 0.942 nan 8.310 nan 0.000 0.486 105 R N 0.993 121.563 120.500 0.116 0.000 2.679 105 R HA 0.560 4.900 4.340 0.000 0.000 0.269 105 R C -0.778 175.581 176.300 0.098 0.000 1.076 105 R CA -0.592 55.566 56.100 0.096 0.000 1.160 105 R CB 0.167 30.503 30.300 0.061 0.000 1.054 105 R HN 0.287 nan 8.270 nan 0.000 0.507 106 V N 2.730 122.696 119.914 0.087 0.000 2.385 106 V HA 0.081 4.201 4.120 0.000 0.000 0.269 106 V C 0.128 176.264 176.094 0.070 0.000 1.043 106 V CA -0.487 61.861 62.300 0.079 0.000 0.906 106 V CB 0.922 32.785 31.823 0.066 0.000 0.995 106 V HN 0.720 nan 8.190 nan 0.000 0.467 107 E N 4.261 124.509 120.200 0.080 0.000 2.351 107 E HA 0.301 4.651 4.350 0.000 0.000 0.266 107 E C -0.220 176.430 176.600 0.084 0.000 1.031 107 E CA 0.158 56.616 56.400 0.096 0.000 0.911 107 E CB 1.415 31.192 29.700 0.128 0.000 0.986 107 E HN 0.638 nan 8.360 nan 0.000 0.446 108 V N -0.036 119.928 119.914 0.083 0.000 3.049 108 V HA 0.453 4.573 4.120 0.000 0.000 0.309 108 V C -0.459 175.676 176.094 0.068 0.000 1.148 108 V CA -1.158 61.180 62.300 0.064 0.000 0.990 108 V CB 2.621 34.472 31.823 0.047 0.000 1.039 108 V HN 0.382 nan 8.190 nan 0.000 0.430 109 D N 2.208 122.637 120.400 0.050 0.000 2.427 109 D HA 0.599 5.239 4.640 0.000 0.000 0.226 109 D C 0.223 176.540 176.300 0.028 0.000 1.076 109 D CA 0.378 54.403 54.000 0.042 0.000 0.849 109 D CB 1.479 42.296 40.800 0.029 0.000 1.052 109 D HN 1.070 nan 8.370 nan 0.000 0.515 110 G N 2.552 111.368 108.800 0.027 0.000 2.521 110 G HA2 0.199 4.159 3.960 0.000 0.000 0.323 110 G HA3 0.199 4.159 3.960 0.000 0.000 0.323 110 G C 0.894 175.800 174.900 0.009 0.000 1.211 110 G CA -0.420 44.690 45.100 0.015 0.000 0.979 110 G HN 0.384 nan 8.290 nan 0.000 0.490 111 K N -0.359 120.043 120.400 0.003 0.000 2.025 111 K HA -0.002 4.318 4.320 0.000 0.000 0.207 111 K C 0.722 177.319 176.600 -0.005 0.000 1.049 111 K CA 1.159 57.446 56.287 -0.001 0.000 0.933 111 K CB 0.026 32.525 32.500 -0.002 0.000 0.714 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N -0.101 120.093 120.200 -0.010 0.000 2.446 112 E HA 0.219 4.569 4.350 0.000 0.000 0.251 112 E C -0.797 175.788 176.600 -0.025 0.000 1.087 112 E CA -0.775 55.614 56.400 -0.019 0.000 0.937 112 E CB 1.094 30.778 29.700 -0.027 0.000 1.254 112 E HN -0.245 nan 8.360 nan 0.000 0.479 113 V N 2.531 122.418 119.914 -0.044 0.000 2.479 113 V HA 0.144 4.264 4.120 0.000 0.000 0.281 113 V C -2.059 173.977 176.094 -0.096 0.000 1.031 113 V CA -1.314 60.948 62.300 -0.063 0.000 1.038 113 V CB -0.043 31.727 31.823 -0.088 0.000 0.981 113 V HN 0.524 nan 8.190 nan 0.000 0.478 114 P HA 0.183 nan 4.420 nan 0.000 0.268 114 P C 0.252 177.454 177.300 -0.163 0.000 1.208 114 P CA -0.073 62.984 63.100 -0.072 0.000 0.777 114 P CB 0.716 32.403 31.700 -0.021 0.000 0.875 115 K N 0.687 121.026 120.400 -0.102 0.000 2.425 115 K HA 0.117 4.437 4.320 0.000 0.000 0.201 115 K C -0.038 176.658 176.600 0.160 0.000 1.128 115 K CA 0.233 56.461 56.287 -0.098 0.000 1.000 115 K CB 0.526 33.006 32.500 -0.034 0.000 0.961 115 K HN 0.635 nan 8.250 nan 0.000 0.555 116 D N -0.330 120.125 120.400 0.092 0.000 2.706 116 D HA 0.146 4.786 4.640 0.000 0.000 0.225 116 D C -0.797 175.543 176.300 0.066 0.000 1.241 116 D CA -0.532 53.532 54.000 0.105 0.000 0.784 116 D CB 1.306 42.164 40.800 0.096 0.000 1.521 116 D HN -0.275 nan 8.370 nan 0.000 0.461 117 M N 0.647 120.286 119.600 0.065 0.000 2.761 117 M HA 0.370 4.850 4.480 0.000 0.000 0.305 117 M C -0.619 175.716 176.300 0.058 0.000 1.235 117 M CA -0.497 54.835 55.300 0.053 0.000 0.850 117 M CB 1.501 34.129 32.600 0.046 0.000 1.744 117 M HN 0.328 nan 8.290 nan 0.000 0.480 118 D N 1.449 121.884 120.400 0.058 0.000 2.232 118 D HA 0.473 5.113 4.640 0.000 0.000 0.242 118 D C -0.972 175.382 176.300 0.089 0.000 1.093 118 D CA -0.031 54.008 54.000 0.065 0.000 0.845 118 D CB 1.981 42.811 40.800 0.049 0.000 1.124 118 D HN 0.152 nan 8.370 nan 0.000 0.467 119 V N 3.451 123.428 119.914 0.105 0.000 2.555 119 V HA 0.291 4.411 4.120 0.000 0.000 0.302 119 V C -0.786 175.434 176.094 0.210 0.000 1.038 119 V CA -0.804 61.576 62.300 0.132 0.000 0.887 119 V CB 1.769 33.646 31.823 0.091 0.000 0.991 119 V HN 0.416 nan 8.190 nan 0.000 0.434 120 Y N 4.554 124.888 120.300 0.056 0.000 2.425 120 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 120 Y C -0.518 175.400 175.900 0.030 0.000 0.969 120 Y CA -1.782 56.351 58.100 0.055 0.000 1.052 120 Y CB 1.705 40.216 38.460 0.085 0.000 1.215 120 Y HN 0.447 nan 8.280 nan 0.000 0.451 121 I N 8.146 128.411 120.570 -0.510 0.000 2.322 121 I HA 0.032 4.202 4.170 0.000 0.000 0.292 121 I C 0.165 175.817 176.117 -0.776 0.000 1.060 121 I CA -0.206 60.753 61.300 -0.568 0.000 1.309 121 I CB -0.228 37.545 38.000 -0.378 0.000 1.415 121 I HN 0.801 nan 8.210 nan 0.000 0.492 122 Y N 5.754 125.834 120.300 -0.366 0.000 2.448 122 Y HA 0.191 4.741 4.550 0.000 0.000 0.289 122 Y C 0.139 176.024 175.900 -0.024 0.000 1.114 122 Y CA -0.348 57.615 58.100 -0.229 0.000 1.235 122 Y CB -0.333 38.093 38.460 -0.057 0.000 1.045 122 Y HN 0.414 nan 8.280 nan 0.000 0.554 123 Y N 1.450 121.626 120.300 -0.207 0.000 2.479 123 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 123 Y C -1.405 174.397 175.900 -0.163 0.000 1.055 123 Y CA -2.378 55.681 58.100 -0.069 0.000 1.023 123 Y CB 1.632 40.158 38.460 0.109 0.000 1.287 123 Y HN -0.015 nan 8.280 nan 0.000 0.447 124 K N 5.142 125.075 120.400 -0.777 0.000 2.507 124 K HA 0.596 4.916 4.320 0.000 0.000 0.251 124 K C -2.025 174.142 176.600 -0.722 0.000 0.943 124 K CA -0.861 55.060 56.287 -0.610 0.000 0.794 124 K CB 1.376 33.674 32.500 -0.336 0.000 1.188 124 K HN 0.534 nan 8.250 nan 0.000 0.428 125 K N 5.902 125.983 120.400 -0.533 0.000 2.729 125 K HA 0.316 4.636 4.320 0.000 0.000 0.269 125 K C -1.463 175.038 176.600 -0.164 0.000 1.065 125 K CA -0.477 55.612 56.287 -0.330 0.000 1.000 125 K CB 0.393 32.715 32.500 -0.297 0.000 1.283 125 K HN 0.655 nan 8.250 nan 0.000 0.491 126 I N 0.556 121.052 120.570 -0.123 0.000 2.785 126 I HA 0.787 4.957 4.170 0.000 0.000 0.302 126 I C -2.158 173.925 176.117 -0.056 0.000 1.069 126 I CA -2.409 58.843 61.300 -0.080 0.000 1.045 126 I CB 1.684 39.634 38.000 -0.082 0.000 1.236 126 I HN 0.344 nan 8.210 nan 0.000 0.429 127 P HA 0.202 nan 4.420 nan 0.000 0.293 127 P C -1.156 176.123 177.300 -0.035 0.000 1.298 127 P CA -0.338 62.743 63.100 -0.033 0.000 0.757 127 P CB 0.376 32.058 31.700 -0.029 0.000 1.262 128 D N 0.408 120.790 120.400 -0.030 0.000 2.359 128 D HA 0.228 4.868 4.640 0.000 0.000 0.230 128 D C -0.156 176.125 176.300 -0.031 0.000 1.118 128 D CA -0.148 53.834 54.000 -0.030 0.000 0.844 128 D CB 0.499 41.284 40.800 -0.025 0.000 1.059 128 D HN 0.198 nan 8.370 nan 0.000 0.493 129 I N 3.973 124.524 120.570 -0.033 0.000 2.389 129 I HA 0.046 4.216 4.170 0.000 0.000 0.295 129 I C 0.828 176.928 176.117 -0.029 0.000 1.117 129 I CA -0.098 61.182 61.300 -0.033 0.000 1.317 129 I CB 0.128 38.108 38.000 -0.033 0.000 1.431 129 I HN 0.021 nan 8.210 nan 0.000 0.521 130 R N 5.704 126.187 120.500 -0.029 0.000 2.402 130 R HA 0.317 4.657 4.340 0.000 0.000 0.331 130 R C 0.487 176.772 176.300 -0.025 0.000 1.040 130 R CA -0.385 55.700 56.100 -0.026 0.000 0.980 130 R CB 0.285 30.569 30.300 -0.026 0.000 0.967 130 R HN 0.718 nan 8.270 nan 0.000 0.440 131 A N 3.143 125.949 122.820 -0.024 0.000 2.586 131 A HA -0.049 4.271 4.320 0.000 0.000 0.231 131 A C 0.683 178.252 177.584 -0.025 0.000 1.055 131 A CA 0.353 52.375 52.037 -0.025 0.000 0.756 131 A CB 0.026 19.010 19.000 -0.026 0.000 0.988 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.420 119.964 120.400 -0.026 0.000 3.495 132 K HA -0.236 4.084 4.320 0.000 0.000 0.315 132 K C 0.717 177.306 176.600 -0.019 0.000 1.301 132 K CA 1.373 57.646 56.287 -0.024 0.000 0.985 132 K CB -1.639 30.846 32.500 -0.024 0.000 1.244 132 K HN 0.485 nan 8.250 nan 0.000 0.433 133 V N -0.140 119.761 119.914 -0.021 0.000 3.090 133 V HA 0.038 4.158 4.120 0.000 0.000 0.237 133 V C 0.541 176.617 176.094 -0.030 0.000 1.209 133 V CA 0.445 62.730 62.300 -0.023 0.000 1.209 133 V CB 0.349 32.157 31.823 -0.024 0.000 0.971 133 V HN 0.151 nan 8.190 nan 0.000 0.477 134 D N 2.048 122.429 120.400 -0.032 0.000 2.304 134 D HA 0.208 4.848 4.640 0.000 0.000 0.250 134 D C -0.382 175.894 176.300 -0.039 0.000 1.107 134 D CA 0.095 54.068 54.000 -0.046 0.000 0.885 134 D CB 0.574 41.346 40.800 -0.047 0.000 1.192 134 D HN 0.225 nan 8.370 nan 0.000 0.436 135 N N 1.525 120.183 118.700 -0.071 0.000 2.462 135 N HA 0.153 4.893 4.740 0.000 0.000 0.242 135 N C -0.582 174.878 175.510 -0.083 0.000 1.010 135 N CA -0.294 52.724 53.050 -0.053 0.000 0.939 135 N CB 1.666 40.075 38.487 -0.130 0.000 1.127 135 N HN 0.100 nan 8.380 nan 0.000 0.509 136 V N 4.032 123.943 119.914 -0.005 0.000 2.465 136 V HA 0.396 4.516 4.120 0.000 0.000 0.279 136 V C 0.569 176.667 176.094 0.007 0.000 1.045 136 V CA -0.477 61.808 62.300 -0.024 0.000 0.938 136 V CB 1.083 32.903 31.823 -0.005 0.000 0.986 136 V HN 0.443 nan 8.190 nan 0.000 0.467 137 I N 6.109 126.644 120.570 -0.058 0.000 2.382 137 I HA 0.468 4.638 4.170 0.000 0.000 0.286 137 I C -0.500 175.610 176.117 -0.011 0.000 1.002 137 I CA -0.254 61.023 61.300 -0.038 0.000 1.135 137 I CB 1.482 39.395 38.000 -0.145 0.000 1.288 137 I HN 0.418 nan 8.210 nan 0.000 0.448 138 I N 5.723 126.305 120.570 0.020 0.000 2.336 138 I HA 0.591 4.761 4.170 0.000 0.000 0.292 138 I C 0.291 176.428 176.117 0.032 0.000 0.991 138 I CA -0.406 60.902 61.300 0.013 0.000 1.227 138 I CB 1.640 39.641 38.000 0.001 0.000 1.366 138 I HN 0.582 nan 8.210 nan 0.000 0.466 139 A N 4.617 127.456 122.820 0.031 0.000 2.337 139 A HA 0.736 5.056 4.320 0.000 0.000 0.329 139 A C -1.106 176.509 177.584 0.051 0.000 1.146 139 A CA -0.340 51.724 52.037 0.045 0.000 0.800 139 A CB 1.281 20.307 19.000 0.044 0.000 1.220 139 A HN 0.685 nan 8.150 nan 0.000 0.472 140 D N 2.077 122.512 120.400 0.059 0.000 2.688 140 D HA 0.396 5.036 4.640 0.000 0.000 0.210 140 D C -2.372 173.970 176.300 0.069 0.000 1.333 140 D CA -0.994 53.045 54.000 0.064 0.000 0.920 140 D CB 2.017 42.849 40.800 0.053 0.000 1.554 140 D HN 0.080 nan 8.370 nan 0.000 0.579 141 P HA -0.084 nan 4.420 nan 0.000 0.216 141 P C 0.115 177.461 177.300 0.077 0.000 1.154 141 P CA 1.296 64.443 63.100 0.078 0.000 0.865 141 P CB 0.197 31.960 31.700 0.105 0.000 0.789 142 M N -0.917 118.726 119.600 0.071 0.000 2.393 142 M HA 0.360 4.840 4.480 0.000 0.000 0.316 142 M C -0.506 175.818 176.300 0.040 0.000 1.087 142 M CA -0.649 54.684 55.300 0.055 0.000 0.937 142 M CB 2.192 34.818 32.600 0.043 0.000 1.668 142 M HN -0.222 nan 8.290 nan 0.000 0.438 143 I N 1.735 122.329 120.570 0.041 0.000 2.466 143 I HA 0.436 4.606 4.170 0.000 0.000 0.279 143 I C 0.578 176.720 176.117 0.042 0.000 1.033 143 I CA -0.245 61.077 61.300 0.037 0.000 1.123 143 I CB 1.673 39.697 38.000 0.041 0.000 1.237 143 I HN 0.879 nan 8.210 nan 0.000 0.460 144 A N 3.999 126.839 122.820 0.034 0.000 2.054 144 A HA 0.037 4.357 4.320 0.000 0.000 0.221 144 A C 1.844 179.517 177.584 0.148 0.000 1.587 144 A CA 1.193 53.263 52.037 0.054 0.000 0.664 144 A CB -0.496 18.489 19.000 -0.024 0.000 1.248 144 A HN 0.599 nan 8.150 nan 0.000 0.527 145 T N -3.681 110.958 114.554 0.141 0.000 3.107 145 T HA 0.453 4.803 4.350 0.000 0.000 0.249 145 T C 1.038 175.833 174.700 0.159 0.000 1.096 145 T CA 1.158 63.422 62.100 0.273 0.000 1.012 145 T CB 0.357 69.342 68.868 0.195 0.000 0.977 145 T HN 1.887 nan 8.240 nan 0.000 0.527 146 A N 0.638 123.502 122.820 0.074 0.000 3.413 146 A HA -0.269 4.051 4.320 0.000 0.000 0.268 146 A C 1.929 179.537 177.584 0.042 0.000 1.128 146 A CA 1.429 53.483 52.037 0.027 0.000 1.062 146 A CB -2.642 16.337 19.000 -0.036 0.000 1.121 146 A HN 0.605 nan 8.150 nan 0.000 0.895 147 S N -0.897 114.841 115.700 0.063 0.000 2.370 147 S HA -0.161 4.309 4.470 0.000 0.000 0.226 147 S C 1.910 176.541 174.600 0.053 0.000 1.033 147 S CA 2.126 60.364 58.200 0.064 0.000 1.011 147 S CB -0.436 62.807 63.200 0.071 0.000 0.852 147 S HN 0.860 nan 8.310 nan 0.000 0.457 148 T N 2.465 117.045 114.554 0.044 0.000 2.701 148 T HA 0.002 4.352 4.350 0.000 0.000 0.263 148 T C 1.908 176.623 174.700 0.024 0.000 1.040 148 T CA 1.058 63.179 62.100 0.035 0.000 1.147 148 T CB -0.268 68.621 68.868 0.033 0.000 0.865 148 T HN 0.183 nan 8.240 nan 0.000 0.426 149 M N 0.971 120.585 119.600 0.023 0.000 2.080 149 M HA 0.003 4.483 4.480 0.000 0.000 0.260 149 M C 2.313 178.620 176.300 0.011 0.000 1.068 149 M CA 1.401 56.708 55.300 0.011 0.000 1.109 149 M CB -1.442 31.167 32.600 0.014 0.000 1.342 149 M HN 0.252 nan 8.290 nan 0.000 0.405 150 L N -0.723 120.526 121.223 0.043 0.000 2.042 150 L HA -0.248 4.092 4.340 0.000 0.000 0.210 150 L C 2.501 179.410 176.870 0.065 0.000 1.076 150 L CA 1.166 56.057 54.840 0.086 0.000 0.749 150 L CB -0.798 41.324 42.059 0.105 0.000 0.893 150 L HN 0.206 nan 8.230 nan 0.000 0.432 151 K N 0.187 120.614 120.400 0.045 0.000 2.057 151 K HA -0.127 4.193 4.320 0.000 0.000 0.207 151 K C 1.831 178.432 176.600 0.002 0.000 1.049 151 K CA 1.372 57.679 56.287 0.035 0.000 0.931 151 K CB -0.418 32.102 32.500 0.034 0.000 0.714 151 K HN 0.060 nan 8.250 nan 0.000 0.440 152 V N 0.836 120.738 119.914 -0.020 0.000 2.270 152 V HA -0.212 3.908 4.120 0.000 0.000 0.245 152 V C 2.302 178.361 176.094 -0.058 0.000 1.043 152 V CA 1.721 63.992 62.300 -0.048 0.000 1.014 152 V CB -0.444 31.349 31.823 -0.050 0.000 0.645 152 V HN 0.256 nan 8.190 nan 0.000 0.447 153 L N 0.004 121.179 121.223 -0.080 0.000 2.079 153 L HA -0.243 4.097 4.340 0.000 0.000 0.210 153 L C 2.575 179.380 176.870 -0.109 0.000 1.081 153 L CA 1.864 56.601 54.840 -0.172 0.000 0.752 153 L CB -0.632 41.216 42.059 -0.351 0.000 0.896 153 L HN 0.455 nan 8.230 nan 0.000 0.433 154 E N 0.716 120.915 120.200 -0.002 0.000 2.284 154 E HA -0.276 4.074 4.350 0.000 0.000 0.200 154 E C 1.391 178.011 176.600 0.035 0.000 1.008 154 E CA 1.719 58.160 56.400 0.069 0.000 0.829 154 E CB 0.195 29.938 29.700 0.073 0.000 0.744 154 E HN 0.741 nan 8.360 nan 0.000 0.491 155 E N -2.053 118.143 120.200 -0.008 0.000 2.676 155 E HA 0.056 4.406 4.350 0.000 0.000 0.225 155 E C 1.306 177.889 176.600 -0.030 0.000 0.944 155 E CA 0.017 56.409 56.400 -0.013 0.000 1.156 155 E CB 0.513 30.200 29.700 -0.022 0.000 1.117 155 E HN 0.031 nan 8.360 nan 0.000 0.523 156 V N 0.871 120.757 119.914 -0.048 0.000 2.649 156 V HA -0.121 3.999 4.120 0.000 0.000 0.248 156 V C 2.216 178.293 176.094 -0.028 0.000 1.054 156 V CA 1.110 63.382 62.300 -0.047 0.000 1.073 156 V CB 0.350 32.136 31.823 -0.062 0.000 0.699 156 V HN 0.202 nan 8.190 nan 0.000 0.463 157 V N 0.150 120.047 119.914 -0.029 0.000 2.407 157 V HA -0.284 3.836 4.120 0.000 0.000 0.248 157 V C 2.427 178.533 176.094 0.019 0.000 1.055 157 V CA 1.878 64.190 62.300 0.020 0.000 1.049 157 V CB -0.797 31.066 31.823 0.067 0.000 0.662 157 V HN 0.556 nan 8.190 nan 0.000 0.455 158 K N 0.777 121.185 120.400 0.014 0.000 2.059 158 K HA -0.228 4.092 4.320 0.000 0.000 0.212 158 K C 2.157 178.753 176.600 -0.007 0.000 1.050 158 K CA 1.775 58.066 56.287 0.007 0.000 0.927 158 K CB -0.505 31.996 32.500 0.001 0.000 0.714 158 K HN 0.495 nan 8.250 nan 0.000 0.447 159 A N 1.441 124.253 122.820 -0.013 0.000 2.216 159 A HA -0.147 4.173 4.320 0.000 0.000 0.214 159 A C 0.512 178.083 177.584 -0.021 0.000 1.160 159 A CA 0.837 52.863 52.037 -0.019 0.000 0.725 159 A CB -0.727 18.259 19.000 -0.023 0.000 0.784 159 A HN 0.610 nan 8.150 nan 0.000 0.472 160 N N -1.183 117.504 118.700 -0.022 0.000 2.642 160 N HA -0.112 4.628 4.740 0.000 0.000 0.269 160 N C -2.776 172.715 175.510 -0.031 0.000 1.073 160 N CA 0.508 53.534 53.050 -0.039 0.000 0.748 160 N CB -0.771 37.687 38.487 -0.047 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 0.275 161 P C 0.641 177.941 177.300 -0.000 0.000 1.266 161 P CA -0.510 62.588 63.100 -0.003 0.000 0.793 161 P CB 0.657 32.366 31.700 0.015 0.000 1.074 162 K N 0.354 120.755 120.400 0.003 0.000 2.026 162 K HA -0.083 4.237 4.320 0.000 0.000 0.208 162 K C 0.293 176.920 176.600 0.046 0.000 1.048 162 K CA 1.434 57.726 56.287 0.009 0.000 0.929 162 K CB 0.148 32.648 32.500 0.002 0.000 0.713 162 K HN 0.321 nan 8.250 nan 0.000 0.439 163 R N -0.618 119.922 120.500 0.066 0.000 2.764 163 R HA 0.482 4.822 4.340 0.000 0.000 0.270 163 R C -1.160 175.218 176.300 0.129 0.000 1.014 163 R CA -0.778 55.384 56.100 0.103 0.000 0.904 163 R CB 1.840 32.139 30.300 -0.002 0.000 1.236 163 R HN 0.010 nan 8.270 nan 0.000 0.466 164 I N 2.143 122.796 120.570 0.139 0.000 2.497 164 I HA 0.311 4.481 4.170 0.000 0.000 0.284 164 I C -1.344 174.818 176.117 0.075 0.000 1.060 164 I CA -0.645 60.728 61.300 0.123 0.000 1.071 164 I CB 1.367 39.430 38.000 0.105 0.000 1.216 164 I HN 0.414 nan 8.210 nan 0.000 0.442 165 Y N 6.186 126.494 120.300 0.013 0.000 2.361 165 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 165 Y C 0.155 176.080 175.900 0.042 0.000 1.101 165 Y CA -0.560 57.573 58.100 0.054 0.000 1.137 165 Y CB 1.667 40.067 38.460 -0.100 0.000 1.207 165 Y HN 0.323 nan 8.280 nan 0.000 0.463 166 I N 3.324 124.052 120.570 0.264 0.000 2.474 166 I HA 0.509 4.679 4.170 0.000 0.000 0.294 166 I C -1.163 175.087 176.117 0.222 0.000 1.005 166 I CA -1.011 60.391 61.300 0.170 0.000 1.113 166 I CB 1.741 39.807 38.000 0.111 0.000 1.289 166 I HN 0.213 nan 8.210 nan 0.000 0.436 167 V N 4.802 124.805 119.914 0.148 0.000 2.531 167 V HA 0.616 4.736 4.120 0.000 0.000 0.301 167 V C -0.319 175.845 176.094 0.117 0.000 1.034 167 V CA -0.391 62.000 62.300 0.152 0.000 0.865 167 V CB 1.766 33.639 31.823 0.083 0.000 0.995 167 V HN 0.897 nan 8.190 nan 0.000 0.424 168 S N 4.288 120.066 115.700 0.130 0.000 2.638 168 S HA 0.663 5.133 4.470 0.000 0.000 0.274 168 S C 0.165 174.821 174.600 0.093 0.000 1.157 168 S CA -0.830 57.428 58.200 0.097 0.000 0.826 168 S CB 1.917 65.170 63.200 0.088 0.000 1.139 168 S HN 0.257 nan 8.310 nan 0.000 0.474 169 I N 0.339 120.951 120.570 0.070 0.000 2.429 169 I HA 0.357 4.527 4.170 0.000 0.000 0.247 169 I C 0.554 176.710 176.117 0.064 0.000 1.099 169 I CA 0.963 62.296 61.300 0.056 0.000 1.422 169 I CB -0.865 37.153 38.000 0.029 0.000 1.112 169 I HN 0.583 nan 8.210 nan 0.000 0.430 170 I N -0.101 120.509 120.570 0.067 0.000 2.619 170 I HA 0.300 4.471 4.170 0.000 0.000 0.292 170 I C -0.695 175.459 176.117 0.063 0.000 1.100 170 I CA -0.219 61.120 61.300 0.064 0.000 1.043 170 I CB 2.274 40.314 38.000 0.066 0.000 1.239 170 I HN -0.138 nan 8.210 nan 0.000 0.420 171 S N 2.504 118.239 115.700 0.059 0.000 2.536 171 S HA 0.481 4.951 4.470 0.000 0.000 0.287 171 S C -0.382 174.251 174.600 0.055 0.000 1.101 171 S CA -0.779 57.453 58.200 0.055 0.000 0.950 171 S CB 2.021 65.251 63.200 0.050 0.000 1.056 171 S HN 0.738 nan 8.310 nan 0.000 0.481 172 S N 0.732 116.471 115.700 0.066 0.000 2.592 172 S HA 0.253 4.723 4.470 0.000 0.000 0.271 172 S C 0.966 175.614 174.600 0.080 0.000 1.326 172 S CA -0.498 57.752 58.200 0.084 0.000 1.024 172 S CB 0.857 64.131 63.200 0.122 0.000 0.921 172 S HN 0.859 nan 8.310 nan 0.000 0.527 173 E N 0.907 121.156 120.200 0.081 0.000 2.130 173 E HA -0.255 4.095 4.350 0.000 0.000 0.196 173 E C 1.481 178.131 176.600 0.085 0.000 0.998 173 E CA 1.477 57.916 56.400 0.065 0.000 0.806 173 E CB -0.277 29.461 29.700 0.063 0.000 0.738 173 E HN 0.890 nan 8.360 nan 0.000 0.459 174 Y N 0.436 120.739 120.300 0.005 0.000 2.114 174 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 174 Y C 2.134 178.037 175.900 0.005 0.000 1.143 174 Y CA 2.131 60.233 58.100 0.004 0.000 1.135 174 Y CB -0.860 37.603 38.460 0.006 0.000 0.980 174 Y HN 0.067 nan 8.280 nan 0.000 0.499 175 G N -0.289 108.482 108.800 -0.049 0.000 2.433 175 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 175 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 175 G C 1.746 176.563 174.900 -0.138 0.000 1.186 175 G CA 1.640 46.658 45.100 -0.136 0.000 0.779 175 G HN 0.371 nan 8.290 nan 0.000 0.543 176 V N 1.761 121.636 119.914 -0.066 0.000 2.324 176 V HA -0.252 3.869 4.120 0.000 0.000 0.250 176 V C 2.704 178.743 176.094 -0.093 0.000 1.060 176 V CA 2.071 64.338 62.300 -0.055 0.000 1.042 176 V CB -0.528 31.279 31.823 -0.027 0.000 0.650 176 V HN 0.338 nan 8.190 nan 0.000 0.450 177 N N 0.106 118.735 118.700 -0.119 0.000 2.142 177 N HA -0.158 4.582 4.740 0.000 0.000 0.186 177 N C 1.855 177.259 175.510 -0.177 0.000 1.023 177 N CA 1.371 54.345 53.050 -0.127 0.000 0.852 177 N CB -0.381 38.043 38.487 -0.105 0.000 0.998 177 N HN 0.487 nan 8.380 nan 0.000 0.424 178 K N 0.708 120.929 120.400 -0.297 0.000 2.103 178 K HA -0.023 4.297 4.320 0.000 0.000 0.207 178 K C 1.961 178.462 176.600 -0.164 0.000 1.048 178 K CA 0.851 56.956 56.287 -0.303 0.000 0.930 178 K CB -0.025 32.173 32.500 -0.504 0.000 0.716 178 K HN 0.113 nan 8.250 nan 0.000 0.444 179 I N 0.658 121.159 120.570 -0.114 0.000 2.162 179 I HA -0.260 3.910 4.170 0.000 0.000 0.238 179 I C 2.060 178.160 176.117 -0.029 0.000 1.076 179 I CA 0.943 62.231 61.300 -0.020 0.000 1.353 179 I CB -0.179 37.817 38.000 -0.006 0.000 1.063 179 I HN 0.122 nan 8.210 nan 0.000 0.408 180 L N 0.701 121.882 121.223 -0.069 0.000 2.353 180 L HA -0.160 4.180 4.340 0.000 0.000 0.220 180 L C 2.548 179.361 176.870 -0.095 0.000 1.133 180 L CA 1.287 56.074 54.840 -0.089 0.000 0.798 180 L CB -0.582 41.421 42.059 -0.092 0.000 0.922 180 L HN 0.395 nan 8.230 nan 0.000 0.445 181 S N -1.024 114.613 115.700 -0.105 0.000 2.501 181 S HA -0.087 4.383 4.470 0.000 0.000 0.220 181 S C 1.852 176.367 174.600 -0.142 0.000 0.997 181 S CA 0.329 58.467 58.200 -0.104 0.000 0.919 181 S CB 0.150 63.291 63.200 -0.099 0.000 0.778 181 S HN 0.229 nan 8.310 nan 0.000 0.523 182 K N 0.904 121.177 120.400 -0.212 0.000 2.242 182 K HA 0.217 4.537 4.320 0.000 0.000 0.200 182 K C -0.580 175.665 176.600 -0.592 0.000 1.050 182 K CA 0.487 56.516 56.287 -0.430 0.000 0.981 182 K CB -0.015 32.159 32.500 -0.544 0.000 0.795 182 K HN 0.526 nan 8.250 nan 0.000 0.477 183 Y N -0.198 120.027 120.300 -0.126 0.000 2.535 183 Y HA 0.323 4.873 4.550 0.000 0.000 0.351 183 Y C -2.195 173.424 175.900 -0.469 0.000 1.050 183 Y CA -2.199 55.714 58.100 -0.313 0.000 1.168 183 Y CB 1.658 39.773 38.460 -0.575 0.000 1.116 183 Y HN 0.040 nan 8.280 nan 0.000 0.654 184 P HA -0.218 nan 4.420 nan 0.000 0.220 184 P C 1.164 178.425 177.300 -0.065 0.000 1.144 184 P CA 1.587 64.656 63.100 -0.051 0.000 0.800 184 P CB -0.150 31.569 31.700 0.031 0.000 0.772 185 F N -2.745 117.215 119.950 0.017 0.000 2.780 185 F HA 0.218 4.745 4.527 -0.000 0.000 0.299 185 F C 0.816 176.610 175.800 -0.009 0.000 1.146 185 F CA -0.551 57.443 58.000 -0.010 0.000 1.428 185 F CB -1.096 37.926 39.000 0.037 0.000 1.115 185 F HN -0.259 nan 8.300 nan 0.000 0.583 186 I N 1.178 121.407 120.570 -0.568 0.000 2.588 186 I HA -0.055 4.115 4.170 0.000 0.000 0.283 186 I C -0.610 175.440 176.117 -0.110 0.000 1.119 186 I CA -0.211 60.906 61.300 -0.306 0.000 1.419 186 I CB 0.393 38.181 38.000 -0.353 0.000 1.394 186 I HN 0.020 nan 8.210 nan 0.000 0.562 187 Y N 6.398 126.595 120.300 -0.171 0.000 2.518 187 Y HA 0.240 4.790 4.550 0.000 0.000 0.344 187 Y C -0.023 175.994 175.900 0.195 0.000 0.982 187 Y CA -0.787 57.296 58.100 -0.029 0.000 1.234 187 Y CB 0.842 39.054 38.460 -0.413 0.000 1.114 187 Y HN 0.342 nan 8.280 nan 0.000 0.515 188 L N 5.587 126.978 121.223 0.280 0.000 2.255 188 L HA 0.483 4.824 4.340 0.000 0.000 0.289 188 L C -1.534 175.518 176.870 0.303 0.000 1.046 188 L CA -0.677 54.323 54.840 0.268 0.000 0.816 188 L CB -0.563 41.555 42.059 0.098 0.000 1.197 188 L HN 0.240 nan 8.230 nan 0.000 0.427 189 F N 3.592 123.667 119.950 0.208 0.000 2.420 189 F HA 0.719 5.246 4.527 0.000 0.000 0.342 189 F C 0.723 176.605 175.800 0.137 0.000 1.113 189 F CA -0.278 57.844 58.000 0.203 0.000 1.059 189 F CB 2.015 41.116 39.000 0.169 0.000 1.128 189 F HN 0.513 nan 8.300 nan 0.000 0.475 190 T N 1.995 116.695 114.554 0.244 0.000 2.889 190 T HA 0.387 4.737 4.350 0.000 0.000 0.315 190 T C 0.233 175.014 174.700 0.134 0.000 1.291 190 T CA -0.484 61.714 62.100 0.164 0.000 1.028 190 T CB 1.435 70.368 68.868 0.109 0.000 1.235 190 T HN 0.221 nan 8.240 nan 0.000 0.491 191 V N 1.722 121.702 119.914 0.109 0.000 2.649 191 V HA 0.520 4.640 4.120 0.000 0.000 0.248 191 V C 1.021 177.156 176.094 0.067 0.000 1.054 191 V CA 1.329 63.683 62.300 0.090 0.000 1.073 191 V CB -0.236 31.630 31.823 0.072 0.000 0.699 191 V HN 0.985 nan 8.190 nan 0.000 0.463 192 A N -0.490 122.367 122.820 0.061 0.000 2.604 192 A HA 0.755 5.075 4.320 0.000 0.000 0.295 192 A C -1.280 176.332 177.584 0.046 0.000 1.067 192 A CA -0.458 51.608 52.037 0.048 0.000 0.683 192 A CB 1.360 20.387 19.000 0.045 0.000 1.281 192 A HN 0.119 nan 8.150 nan 0.000 0.407 193 I N 2.314 122.906 120.570 0.037 0.000 2.390 193 I HA 0.272 4.442 4.170 0.000 0.000 0.283 193 I C -0.994 175.145 176.117 0.037 0.000 1.016 193 I CA -0.614 60.708 61.300 0.036 0.000 1.151 193 I CB 1.523 39.537 38.000 0.024 0.000 1.293 193 I HN 0.514 nan 8.210 nan 0.000 0.458 194 D N 8.571 128.998 120.400 0.045 0.000 2.264 194 D HA 0.199 4.839 4.640 0.000 0.000 0.249 194 D C -1.259 175.069 176.300 0.047 0.000 1.070 194 D CA -1.763 52.263 54.000 0.044 0.000 0.912 194 D CB 1.400 42.230 40.800 0.050 0.000 1.193 194 D HN 0.268 nan 8.370 nan 0.000 0.427 195 P HA -0.138 nan 4.420 nan 0.000 0.214 195 P C 0.082 177.409 177.300 0.045 0.000 1.162 195 P CA 1.435 64.558 63.100 0.039 0.000 0.879 195 P CB 0.529 32.247 31.700 0.030 0.000 0.786 196 E N -1.143 119.082 120.200 0.041 0.000 2.423 196 E HA 0.637 4.987 4.350 0.000 0.000 0.269 196 E C -0.877 175.747 176.600 0.041 0.000 0.948 196 E CA -1.114 55.307 56.400 0.035 0.000 0.802 196 E CB 1.455 31.167 29.700 0.020 0.000 1.339 196 E HN -0.071 nan 8.360 nan 0.000 0.445 197 L N 1.205 122.442 121.223 0.023 0.000 2.323 197 L HA 0.460 4.800 4.340 0.000 0.000 0.265 197 L C -0.240 176.648 176.870 0.030 0.000 1.012 197 L CA -1.163 53.696 54.840 0.033 0.000 0.820 197 L CB 1.639 43.700 42.059 0.002 0.000 1.334 197 L HN 0.700 nan 8.230 nan 0.000 0.427 198 N N -0.690 118.050 118.700 0.066 0.000 2.566 198 N HA 0.205 4.945 4.740 0.000 0.000 0.299 198 N C 0.223 175.763 175.510 0.049 0.000 1.277 198 N CA -0.766 52.316 53.050 0.054 0.000 0.965 198 N CB 0.170 38.697 38.487 0.068 0.000 1.142 198 N HN 0.379 nan 8.380 nan 0.000 0.596 199 N N -0.382 118.341 118.700 0.038 0.000 2.364 199 N HA -0.090 4.650 4.740 0.000 0.000 0.183 199 N C 0.377 175.923 175.510 0.059 0.000 1.022 199 N CA 0.932 54.001 53.050 0.031 0.000 0.883 199 N CB -0.034 38.463 38.487 0.017 0.000 0.965 199 N HN 0.594 nan 8.380 nan 0.000 0.438 200 K N -0.248 120.220 120.400 0.113 0.000 2.393 200 K HA 0.148 4.468 4.320 0.000 0.000 0.193 200 K C 0.693 177.435 176.600 0.236 0.000 1.026 200 K CA 0.314 56.711 56.287 0.184 0.000 1.064 200 K CB 0.613 33.238 32.500 0.208 0.000 0.833 200 K HN 0.143 nan 8.250 nan 0.000 0.521 201 G N 1.192 110.093 108.800 0.168 0.000 2.164 201 G HA2 -0.242 3.718 3.960 0.000 0.000 0.212 201 G HA3 -0.242 3.718 3.960 0.000 0.000 0.212 201 G C -0.734 174.130 174.900 -0.059 0.000 1.031 201 G CA -0.471 44.655 45.100 0.044 0.000 0.730 201 G HN 0.160 nan 8.290 nan 0.000 0.501 202 Y N -0.412 119.899 120.300 0.019 0.000 2.387 202 Y HA 0.651 5.201 4.550 0.000 0.000 0.336 202 Y C 1.277 177.192 175.900 0.026 0.000 1.067 202 Y CA -1.228 56.886 58.100 0.024 0.000 1.114 202 Y CB 1.051 39.520 38.460 0.014 0.000 1.208 202 Y HN 0.170 nan 8.280 nan 0.000 0.458 203 I N 4.608 125.250 120.570 0.120 0.000 2.556 203 I HA 0.069 4.239 4.170 0.000 0.000 0.284 203 I C -0.641 175.539 176.117 0.105 0.000 1.114 203 I CA 0.251 61.608 61.300 0.094 0.000 1.418 203 I CB 0.236 38.280 38.000 0.072 0.000 1.394 203 I HN 0.311 nan 8.210 nan 0.000 0.552 204 L N 8.569 129.839 121.223 0.078 0.000 2.333 204 L HA 0.341 4.681 4.340 0.000 0.000 0.280 204 L C -1.779 175.120 176.870 0.048 0.000 1.004 204 L CA -1.367 53.510 54.840 0.060 0.000 0.820 204 L CB 1.771 43.859 42.059 0.049 0.000 1.247 204 L HN 0.334 nan 8.230 nan 0.000 0.416 205 P HA -0.061 nan 4.420 nan 0.000 0.217 205 P C 0.909 178.242 177.300 0.055 0.000 1.150 205 P CA 1.101 64.225 63.100 0.040 0.000 0.832 205 P CB 0.225 31.944 31.700 0.031 0.000 0.787 206 G N 0.082 108.920 108.800 0.064 0.000 2.564 206 G HA2 -0.163 3.797 3.960 0.000 0.000 0.273 206 G HA3 -0.163 3.797 3.960 0.000 0.000 0.273 206 G C -0.207 174.744 174.900 0.085 0.000 1.242 206 G CA 0.362 45.512 45.100 0.083 0.000 0.951 206 G HN 0.401 nan 8.290 nan 0.000 0.564 207 L N -2.652 118.636 121.223 0.109 0.000 3.631 207 L HA 0.694 5.034 4.340 0.000 0.000 0.346 207 L C 1.061 177.982 176.870 0.085 0.000 1.329 207 L CA 0.745 55.653 54.840 0.113 0.000 1.018 207 L CB 0.040 42.214 42.059 0.192 0.000 1.412 207 L HN 2.803 nan 8.230 nan 0.000 0.618 208 G N 0.525 109.384 108.800 0.098 0.000 2.615 208 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 208 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 208 G C -0.950 174.064 174.900 0.190 0.000 1.339 208 G CA 0.030 45.179 45.100 0.081 0.000 0.884 208 G HN 0.559 nan 8.290 nan 0.000 0.559 209 D N 0.706 121.198 120.400 0.153 0.000 2.339 209 D HA 0.654 5.294 4.640 0.000 0.000 0.241 209 D C 1.407 177.725 176.300 0.031 0.000 1.183 209 D CA 1.069 55.200 54.000 0.218 0.000 0.859 209 D CB 0.964 41.898 40.800 0.223 0.000 1.067 209 D HN 0.986 nan 8.370 nan 0.000 0.484 210 A N 3.638 126.500 122.820 0.070 0.000 1.903 210 A HA -0.157 4.163 4.320 0.000 0.000 0.219 210 A C 2.136 179.695 177.584 -0.042 0.000 1.191 210 A CA 2.020 54.093 52.037 0.059 0.000 0.638 210 A CB -1.280 17.814 19.000 0.157 0.000 0.823 210 A HN 0.696 nan 8.150 nan 0.000 0.451 211 G N -0.708 108.128 108.800 0.060 0.000 2.446 211 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 211 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 211 G C 1.444 176.358 174.900 0.024 0.000 1.168 211 G CA 1.287 46.472 45.100 0.142 0.000 0.771 211 G HN 0.576 nan 8.290 nan 0.000 0.551 212 D N 0.125 120.510 120.400 -0.026 0.000 2.117 212 D HA -0.086 4.554 4.640 0.000 0.000 0.198 212 D C 2.497 178.645 176.300 -0.253 0.000 0.982 212 D CA 0.488 54.441 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 0.335 120.558 120.500 -0.461 0.000 2.193 213 R HA -0.019 4.321 4.340 0.000 0.000 0.229 213 R C 1.821 177.580 176.300 -0.903 0.000 1.110 213 R CA 0.832 56.396 56.100 -0.893 0.000 0.988 213 R CB -0.445 28.826 30.300 -1.715 0.000 0.871 213 R HN 0.207 nan 8.270 nan 0.000 0.458 214 A N -1.049 121.359 122.820 -0.687 0.000 2.035 214 A HA 0.169 4.489 4.320 0.000 0.000 0.208 214 A C 1.250 178.356 177.584 -0.797 0.000 1.206 214 A CA 0.215 51.837 52.037 -0.692 0.000 0.773 214 A CB 0.159 18.558 19.000 -1.000 0.000 0.878 214 A HN 0.235 nan 8.150 nan 0.000 0.469 215 F N -0.676 119.268 119.950 -0.009 0.000 2.767 215 F HA 0.344 4.871 4.527 -0.000 0.000 0.323 215 F C 1.526 177.317 175.800 -0.015 0.000 1.091 215 F CA -0.286 57.715 58.000 0.003 0.000 1.192 215 F CB 0.164 39.172 39.000 0.014 0.000 1.056 215 F HN 0.213 nan 8.300 nan 0.000 0.571 216 G N 0.000 108.827 108.800 0.045 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 45.113 45.100 0.022 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925