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 1ai4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.538 174.600 -0.104 0.000 1.055 3 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 3 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 4 S N 2.570 118.207 115.700 -0.104 0.000 2.442 4 S HA -0.092 4.377 4.470 -0.002 0.000 0.236 4 S C 1.752 176.123 174.600 -0.383 0.000 1.007 4 S CA 1.259 59.361 58.200 -0.163 0.000 0.965 4 S CB -0.274 62.890 63.200 -0.060 0.000 0.773 4 S HN 1.038 nan 8.310 nan 0.000 0.504 5 S N 0.709 116.262 115.700 -0.245 0.000 2.535 5 S HA 0.138 4.607 4.470 -0.002 0.000 0.214 5 S C 0.287 174.778 174.600 -0.182 0.000 0.980 5 S CA -0.432 57.661 58.200 -0.178 0.000 0.907 5 S CB -0.290 62.909 63.200 -0.001 0.000 0.790 5 S HN 0.624 nan 8.310 nan 0.000 0.510 6 E N 1.250 121.326 120.200 -0.206 0.000 2.259 6 E HA 0.479 4.828 4.350 -0.002 0.000 0.281 6 E C -1.019 175.529 176.600 -0.087 0.000 1.027 6 E CA -0.572 55.766 56.400 -0.104 0.000 0.838 6 E CB 0.558 30.214 29.700 -0.073 0.000 1.066 6 E HN 0.428 nan 8.360 nan 0.000 0.401 7 I N 4.746 125.308 120.570 -0.012 0.000 2.382 7 I HA 0.267 4.436 4.170 -0.002 0.000 0.286 7 I C -0.112 176.029 176.117 0.038 0.000 1.002 7 I CA -0.729 60.590 61.300 0.031 0.000 1.135 7 I CB 1.498 39.530 38.000 0.053 0.000 1.288 7 I HN 0.450 nan 8.210 nan 0.000 0.448 8 K N 7.595 128.044 120.400 0.081 0.000 2.213 8 K HA 0.617 4.936 4.320 -0.002 0.000 0.270 8 K C -1.104 175.599 176.600 0.171 0.000 1.002 8 K CA -0.538 55.808 56.287 0.099 0.000 0.868 8 K CB 1.101 33.641 32.500 0.067 0.000 1.093 8 K HN 0.563 nan 8.250 nan 0.000 0.454 9 I N 4.614 125.259 120.570 0.126 0.000 2.382 9 I HA 0.206 4.375 4.170 -0.002 0.000 0.285 9 I C -0.692 175.503 176.117 0.131 0.000 1.007 9 I CA -1.014 60.364 61.300 0.131 0.000 1.142 9 I CB 1.840 39.899 38.000 0.097 0.000 1.289 9 I HN 0.164 nan 8.210 nan 0.000 0.453 10 V N 6.988 127.015 119.914 0.188 0.000 2.370 10 V HA 0.440 4.559 4.120 -0.002 0.000 0.283 10 V C 0.201 176.386 176.094 0.153 0.000 1.023 10 V CA -0.620 61.771 62.300 0.152 0.000 0.857 10 V CB 1.510 33.439 31.823 0.177 0.000 0.985 10 V HN 0.644 nan 8.190 nan 0.000 0.443 11 R N 2.968 123.524 120.500 0.094 0.000 2.407 11 R HA 0.432 4.771 4.340 -0.002 0.000 0.303 11 R C -0.394 175.955 176.300 0.082 0.000 0.981 11 R CA -0.695 55.456 56.100 0.085 0.000 0.905 11 R CB 1.481 31.802 30.300 0.035 0.000 1.099 11 R HN 0.901 nan 8.270 nan 0.000 0.459 12 D N 1.198 121.667 120.400 0.115 0.000 2.469 12 D HA -0.035 4.604 4.640 -0.002 0.000 0.278 12 D C 0.660 176.984 176.300 0.039 0.000 1.231 12 D CA -0.304 53.747 54.000 0.086 0.000 1.075 12 D CB 0.388 41.268 40.800 0.133 0.000 1.121 12 D HN 0.456 nan 8.370 nan 0.000 0.571 13 E N -1.143 119.063 120.200 0.011 0.000 2.338 13 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 13 E C 1.048 177.493 176.600 -0.258 0.000 1.007 13 E CA 0.859 57.184 56.400 -0.126 0.000 0.849 13 E CB -0.417 29.170 29.700 -0.188 0.000 0.774 13 E HN 0.506 nan 8.360 nan 0.000 0.506 14 Y N 0.161 120.468 120.300 0.011 0.000 2.485 14 Y HA 0.271 4.819 4.550 -0.002 0.000 0.260 14 Y C 1.609 177.507 175.900 -0.002 0.000 1.173 14 Y CA 0.329 58.431 58.100 0.003 0.000 1.252 14 Y CB 1.126 39.587 38.460 0.003 0.000 1.123 14 Y HN 0.178 nan 8.280 nan 0.000 0.524 15 G N 0.457 109.304 108.800 0.079 0.000 2.175 15 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.244 15 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.244 15 G C 0.333 175.256 174.900 0.037 0.000 0.982 15 G CA -0.028 45.095 45.100 0.038 0.000 0.641 15 G HN 0.298 nan 8.290 nan 0.000 0.527 16 M N 2.851 122.494 119.600 0.072 0.000 2.184 16 M HA 0.403 4.882 4.480 -0.002 0.000 0.351 16 M C -1.939 174.364 176.300 0.006 0.000 1.395 16 M CA -1.738 53.570 55.300 0.014 0.000 1.117 16 M CB 0.793 33.408 32.600 0.024 0.000 1.708 16 M HN 0.014 nan 8.290 nan 0.000 0.468 17 P HA 0.160 nan 4.420 nan 0.000 0.276 17 P C -1.613 175.537 177.300 -0.250 0.000 1.235 17 P CA 0.140 63.185 63.100 -0.091 0.000 0.772 17 P CB 0.339 31.961 31.700 -0.130 0.000 0.871 18 H N 2.338 121.358 119.070 -0.083 0.000 2.539 18 H HA 0.387 4.942 4.556 -0.002 0.000 0.332 18 H C 0.058 175.264 175.328 -0.203 0.000 1.031 18 H CA -0.518 55.430 56.048 -0.166 0.000 1.206 18 H CB 0.814 30.527 29.762 -0.082 0.000 1.446 18 H HN 0.224 nan 8.280 nan 0.000 0.496 19 I N 4.319 124.726 120.570 -0.273 0.000 2.321 19 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 19 I C -0.633 175.257 176.117 -0.378 0.000 0.998 19 I CA -0.653 60.517 61.300 -0.217 0.000 1.227 19 I CB 0.144 38.018 38.000 -0.211 0.000 1.368 19 I HN 0.571 nan 8.210 nan 0.000 0.466 20 Y N 4.712 125.000 120.300 -0.020 0.000 2.328 20 Y HA 0.727 5.276 4.550 -0.002 0.000 0.336 20 Y C 0.362 176.249 175.900 -0.022 0.000 0.960 20 Y CA -0.591 57.498 58.100 -0.019 0.000 1.134 20 Y CB 1.908 40.359 38.460 -0.014 0.000 1.166 20 Y HN 0.723 nan 8.280 nan 0.000 0.464 21 A N 2.175 125.046 122.820 0.085 0.000 2.599 21 A HA 0.488 4.807 4.320 -0.002 0.000 0.290 21 A C -0.365 177.247 177.584 0.047 0.000 1.101 21 A CA -0.830 51.240 52.037 0.056 0.000 0.674 21 A CB 1.298 20.351 19.000 0.088 0.000 1.277 21 A HN 0.699 nan 8.150 nan 0.000 0.419 22 N N -0.304 118.408 118.700 0.020 0.000 2.368 22 N HA 0.079 4.818 4.740 -0.002 0.000 0.178 22 N C -0.750 174.814 175.510 0.089 0.000 1.076 22 N CA 1.093 54.162 53.050 0.032 0.000 0.889 22 N CB 0.615 39.091 38.487 -0.018 0.000 1.040 22 N HN 0.852 nan 8.380 nan 0.000 0.463 23 D N -2.142 118.361 120.400 0.172 0.000 2.566 23 D HA 0.252 4.891 4.640 -0.002 0.000 0.254 23 D C 0.799 177.267 176.300 0.280 0.000 1.090 23 D CA -0.517 53.617 54.000 0.224 0.000 1.034 23 D CB 0.416 41.367 40.800 0.253 0.000 1.434 23 D HN -0.332 nan 8.370 nan 0.000 0.509 24 T N -0.880 113.849 114.554 0.291 0.000 2.652 24 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 24 T C 1.192 176.157 174.700 0.443 0.000 1.039 24 T CA 1.656 63.976 62.100 0.366 0.000 1.153 24 T CB -0.625 68.431 68.868 0.314 0.000 0.863 24 T HN 0.558 nan 8.240 nan 0.000 0.428 25 W N 1.250 122.672 121.300 0.204 0.000 2.363 25 W HA -0.153 4.506 4.660 -0.001 0.000 0.296 25 W C 2.163 178.738 176.519 0.092 0.000 1.212 25 W CA 1.401 58.831 57.345 0.141 0.000 1.260 25 W CB -0.395 29.077 29.460 0.020 0.000 1.131 25 W HN 0.463 nan 8.180 nan 0.000 0.530 26 H N -0.909 118.345 119.070 0.308 0.000 2.326 26 H HA -0.166 4.389 4.556 -0.003 0.000 0.301 26 H C 2.010 177.342 175.328 0.006 0.000 1.081 26 H CA 2.116 58.218 56.048 0.091 0.000 1.334 26 H CB -0.630 29.207 29.762 0.126 0.000 1.385 26 H HN 0.105 nan 8.280 nan 0.000 0.504 27 L N -0.388 120.921 121.223 0.144 0.000 2.042 27 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 27 L C 1.366 178.117 176.870 -0.197 0.000 1.076 27 L CA 1.659 56.457 54.840 -0.070 0.000 0.749 27 L CB -0.437 41.517 42.059 -0.175 0.000 0.893 27 L HN 0.179 nan 8.230 nan 0.000 0.432 28 F N -2.757 117.226 119.950 0.056 0.000 2.615 28 F HA -0.060 4.465 4.527 -0.002 0.000 0.297 28 F C 2.078 177.826 175.800 -0.088 0.000 1.124 28 F CA 0.665 58.696 58.000 0.053 0.000 1.451 28 F CB -0.541 38.511 39.000 0.086 0.000 1.103 28 F HN 0.127 nan 8.300 nan 0.000 0.569 29 Y N 0.780 120.937 120.300 -0.237 0.000 2.200 29 Y HA -0.016 4.536 4.550 0.003 0.000 0.290 29 Y C 2.396 178.170 175.900 -0.211 0.000 1.137 29 Y CA 1.388 59.247 58.100 -0.400 0.000 1.163 29 Y CB -0.882 37.096 38.460 -0.804 0.000 0.988 29 Y HN 0.004 nan 8.280 nan 0.000 0.518 30 G N -0.463 108.410 108.800 0.121 0.000 2.440 30 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 30 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 30 G C 1.617 176.538 174.900 0.035 0.000 1.154 30 G CA 1.090 46.238 45.100 0.079 0.000 0.767 30 G HN 0.504 nan 8.290 nan 0.000 0.552 31 Y N 2.274 122.457 120.300 -0.196 0.000 2.128 31 Y HA -0.089 4.460 4.550 -0.003 0.000 0.284 31 Y C 2.769 178.403 175.900 -0.443 0.000 1.154 31 Y CA 1.211 59.158 58.100 -0.256 0.000 1.149 31 Y CB -0.912 37.437 38.460 -0.185 0.000 0.976 31 Y HN 0.132 nan 8.280 nan 0.000 0.505 32 G N -1.484 106.965 108.800 -0.585 0.000 2.432 32 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.219 32 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.219 32 G C 1.674 176.261 174.900 -0.522 0.000 1.135 32 G CA 0.897 45.400 45.100 -0.994 0.000 0.767 32 G HN 0.541 nan 8.290 nan 0.000 0.550 33 Y N 1.651 121.681 120.300 -0.450 0.000 2.184 33 Y HA -0.114 4.437 4.550 0.002 0.000 0.290 33 Y C 2.847 178.544 175.900 -0.338 0.000 1.129 33 Y CA 1.873 59.774 58.100 -0.331 0.000 1.144 33 Y CB -0.236 38.084 38.460 -0.233 0.000 0.995 33 Y HN 0.106 nan 8.280 nan 0.000 0.513 34 V N -2.931 116.872 119.914 -0.184 0.000 2.548 34 V HA -0.141 3.978 4.120 -0.002 0.000 0.249 34 V C 2.022 177.939 176.094 -0.296 0.000 1.055 34 V CA 1.519 63.656 62.300 -0.272 0.000 1.065 34 V CB -1.406 30.340 31.823 -0.128 0.000 0.681 34 V HN 0.230 nan 8.190 nan 0.000 0.462 35 V N 1.401 121.171 119.914 -0.240 0.000 2.295 35 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 35 V C 3.144 179.070 176.094 -0.279 0.000 1.049 35 V CA 2.349 64.519 62.300 -0.216 0.000 1.024 35 V CB -1.366 30.311 31.823 -0.244 0.000 0.648 35 V HN 0.648 nan 8.190 nan 0.000 0.447 36 A N -1.159 121.437 122.820 -0.374 0.000 1.972 36 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 36 A C 2.189 179.503 177.584 -0.450 0.000 1.169 36 A CA 1.828 53.681 52.037 -0.307 0.000 0.635 36 A CB -0.424 18.454 19.000 -0.203 0.000 0.810 36 A HN 0.637 nan 8.150 nan 0.000 0.446 37 Q N -0.754 118.568 119.800 -0.795 0.000 2.079 37 Q HA -0.150 4.189 4.340 -0.002 0.000 0.200 37 Q C 1.238 177.006 176.000 -0.388 0.000 0.974 37 Q CA 1.496 56.753 55.803 -0.910 0.000 0.840 37 Q CB -0.085 28.041 28.738 -1.021 0.000 0.898 37 Q HN 0.600 nan 8.270 nan 0.000 0.430 38 D N -0.535 119.701 120.400 -0.272 0.000 2.201 38 D HA -0.008 4.631 4.640 -0.002 0.000 0.209 38 D C 0.756 177.021 176.300 -0.058 0.000 0.961 38 D CA 0.836 54.754 54.000 -0.137 0.000 0.861 38 D CB 0.401 41.131 40.800 -0.116 0.000 0.997 38 D HN -0.004 nan 8.370 nan 0.000 0.486 39 R N 0.604 121.076 120.500 -0.047 0.000 2.661 39 R HA 0.172 4.511 4.340 -0.002 0.000 0.429 39 R C 1.157 177.490 176.300 0.055 0.000 1.044 39 R CA -0.229 55.879 56.100 0.014 0.000 1.065 39 R CB -0.041 30.263 30.300 0.007 0.000 1.377 39 R HN 0.076 nan 8.270 nan 0.000 0.600 40 L N 0.275 121.562 121.223 0.107 0.000 2.017 40 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 40 L C 1.779 178.849 176.870 0.334 0.000 1.073 40 L CA 1.818 56.788 54.840 0.217 0.000 0.745 40 L CB -0.502 41.744 42.059 0.311 0.000 0.894 40 L HN 0.189 nan 8.230 nan 0.000 0.432 41 F N 0.048 120.074 119.950 0.127 0.000 2.186 41 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 41 F C 2.668 178.424 175.800 -0.073 0.000 1.090 41 F CA 1.995 59.905 58.000 -0.151 0.000 1.307 41 F CB -0.381 38.393 39.000 -0.377 0.000 1.019 41 F HN 0.335 nan 8.300 nan 0.000 0.489 42 Q N -0.373 119.424 119.800 -0.005 0.000 2.061 42 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 42 Q C 2.107 178.077 176.000 -0.050 0.000 0.984 42 Q CA 1.923 57.689 55.803 -0.061 0.000 0.846 42 Q CB -0.107 28.648 28.738 0.029 0.000 0.902 42 Q HN 0.314 nan 8.270 nan 0.000 0.421 43 M N 0.327 119.958 119.600 0.051 0.000 2.175 43 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 43 M C 1.991 178.495 176.300 0.341 0.000 1.063 43 M CA 1.487 56.893 55.300 0.176 0.000 1.119 43 M CB -0.832 31.825 32.600 0.095 0.000 1.377 43 M HN 0.267 nan 8.290 nan 0.000 0.415 44 E N 0.421 120.768 120.200 0.246 0.000 2.152 44 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 44 E C 1.823 178.391 176.600 -0.053 0.000 0.983 44 E CA 1.107 57.653 56.400 0.243 0.000 0.818 44 E CB 0.037 29.962 29.700 0.376 0.000 0.758 44 E HN 0.200 nan 8.360 nan 0.000 0.467 45 M N 0.171 119.593 119.600 -0.296 0.000 2.349 45 M HA 0.194 4.673 4.480 -0.002 0.000 0.266 45 M C 2.181 178.369 176.300 -0.187 0.000 1.076 45 M CA 1.237 56.329 55.300 -0.347 0.000 1.126 45 M CB -1.068 31.195 32.600 -0.563 0.000 1.392 45 M HN 0.292 nan 8.290 nan 0.000 0.440 46 A N 0.374 123.135 122.820 -0.098 0.000 1.933 46 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 46 A C 2.361 179.923 177.584 -0.037 0.000 1.175 46 A CA 1.920 53.937 52.037 -0.033 0.000 0.628 46 A CB -0.679 18.341 19.000 0.035 0.000 0.814 46 A HN 0.506 nan 8.150 nan 0.000 0.444 47 R N -0.265 120.215 120.500 -0.033 0.000 2.075 47 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 47 R C 2.171 178.366 176.300 -0.174 0.000 1.126 47 R CA 1.520 57.513 56.100 -0.178 0.000 0.963 47 R CB -0.278 29.744 30.300 -0.464 0.000 0.858 47 R HN 0.489 nan 8.270 nan 0.000 0.435 48 R N -0.032 120.380 120.500 -0.147 0.000 2.148 48 R HA 0.033 4.372 4.340 -0.002 0.000 0.223 48 R C 2.262 178.539 176.300 -0.038 0.000 1.088 48 R CA 1.350 57.376 56.100 -0.123 0.000 0.985 48 R CB 0.003 30.199 30.300 -0.173 0.000 0.880 48 R HN 0.216 nan 8.270 nan 0.000 0.451 49 S N 0.346 116.035 115.700 -0.019 0.000 2.371 49 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 49 S C 2.049 176.692 174.600 0.072 0.000 1.029 49 S CA 1.775 60.058 58.200 0.139 0.000 0.978 49 S CB -0.151 63.095 63.200 0.077 0.000 0.833 49 S HN 0.529 nan 8.310 nan 0.000 0.466 50 T N -0.119 114.395 114.554 -0.067 0.000 3.085 50 T HA 0.114 4.463 4.350 -0.002 0.000 0.263 50 T C 1.337 175.882 174.700 -0.259 0.000 1.127 50 T CA 0.557 62.546 62.100 -0.185 0.000 1.103 50 T CB -0.120 68.619 68.868 -0.214 0.000 0.921 50 T HN 0.349 nan 8.240 nan 0.000 0.510 51 Q N 0.273 119.985 119.800 -0.147 0.000 2.246 51 Q HA 0.374 4.713 4.340 -0.002 0.000 0.222 51 Q C 1.038 177.033 176.000 -0.009 0.000 0.851 51 Q CA 0.080 55.842 55.803 -0.068 0.000 0.945 51 Q CB 0.957 29.683 28.738 -0.020 0.000 1.122 51 Q HN 0.649 nan 8.270 nan 0.000 0.508 52 G N 2.198 110.982 108.800 -0.026 0.000 2.291 52 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.271 52 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.271 52 G C 0.307 175.222 174.900 0.025 0.000 1.099 52 G CA 0.601 45.694 45.100 -0.012 0.000 0.919 52 G HN 0.341 nan 8.290 nan 0.000 0.496 53 T N -3.547 111.017 114.554 0.015 0.000 3.380 53 T HA 0.476 4.825 4.350 -0.002 0.000 0.289 53 T C 1.679 176.336 174.700 -0.072 0.000 1.012 53 T CA 0.597 62.680 62.100 -0.028 0.000 0.944 53 T CB 0.897 69.727 68.868 -0.063 0.000 1.172 53 T HN 0.399 nan 8.240 nan 0.000 0.502 54 V N 1.259 121.156 119.914 -0.029 0.000 2.453 54 V HA 0.002 4.121 4.120 -0.002 0.000 0.247 54 V C 3.085 179.087 176.094 -0.154 0.000 1.048 54 V CA 1.923 64.118 62.300 -0.174 0.000 1.049 54 V CB -1.079 30.589 31.823 -0.258 0.000 0.672 54 V HN 0.723 nan 8.190 nan 0.000 0.457 55 A N -0.391 122.438 122.820 0.015 0.000 2.070 55 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 55 A C 2.129 179.709 177.584 -0.006 0.000 1.159 55 A CA 1.561 53.636 52.037 0.064 0.000 0.656 55 A CB -0.422 18.653 19.000 0.125 0.000 0.800 55 A HN 0.636 nan 8.150 nan 0.000 0.453 56 E N -0.403 119.762 120.200 -0.060 0.000 2.085 56 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 56 E C 1.977 178.504 176.600 -0.122 0.000 0.994 56 E CA 1.899 58.250 56.400 -0.082 0.000 0.801 56 E CB -0.230 29.401 29.700 -0.115 0.000 0.743 56 E HN 0.695 nan 8.360 nan 0.000 0.453 57 V N -2.301 117.479 119.914 -0.223 0.000 3.263 57 V HA 0.090 4.209 4.120 -0.002 0.000 0.248 57 V C 1.677 177.719 176.094 -0.087 0.000 1.145 57 V CA 0.487 62.634 62.300 -0.254 0.000 1.107 57 V CB -0.076 31.290 31.823 -0.761 0.000 0.797 57 V HN 0.108 nan 8.190 nan 0.000 0.467 58 L N 1.119 122.279 121.223 -0.106 0.000 2.664 58 L HA 0.727 5.066 4.340 -0.002 0.000 0.233 58 L C 1.220 178.169 176.870 0.133 0.000 1.113 58 L CA 0.518 55.356 54.840 -0.004 0.000 0.896 58 L CB -0.040 41.890 42.059 -0.214 0.000 1.163 58 L HN 0.633 nan 8.230 nan 0.000 0.497 59 G N 1.815 110.682 108.800 0.111 0.000 2.582 59 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.222 59 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.222 59 G C 0.470 175.479 174.900 0.181 0.000 1.311 59 G CA 0.036 45.219 45.100 0.138 0.000 0.915 59 G HN 0.278 nan 8.290 nan 0.000 0.528 60 K N -0.639 119.835 120.400 0.123 0.000 2.097 60 K HA -0.057 4.262 4.320 -0.002 0.000 0.206 60 K C 1.474 178.113 176.600 0.065 0.000 1.049 60 K CA 2.129 58.467 56.287 0.085 0.000 0.933 60 K CB -0.188 32.342 32.500 0.051 0.000 0.717 60 K HN 0.370 nan 8.250 nan 0.000 0.442 61 D N 0.688 121.116 120.400 0.046 0.000 2.265 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 61 D C 1.005 177.122 176.300 -0.305 0.000 0.977 61 D CA 1.038 54.953 54.000 -0.141 0.000 0.871 61 D CB -0.167 40.487 40.800 -0.242 0.000 0.925 61 D HN 0.318 nan 8.370 nan 0.000 0.485 62 F N -0.033 119.939 119.950 0.037 0.000 2.641 62 F HA 0.100 4.627 4.527 -0.001 0.000 0.302 62 F C 1.953 177.828 175.800 0.125 0.000 1.098 62 F CA -0.220 57.826 58.000 0.076 0.000 1.318 62 F CB 0.187 39.204 39.000 0.029 0.000 1.035 62 F HN -0.228 nan 8.300 nan 0.000 0.551 63 V N 0.584 120.605 119.914 0.179 0.000 2.427 63 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 63 V C 2.548 178.704 176.094 0.103 0.000 1.051 63 V CA 2.173 64.548 62.300 0.126 0.000 1.048 63 V CB -0.417 31.449 31.823 0.073 0.000 0.666 63 V HN 0.323 nan 8.190 nan 0.000 0.456 64 K N 0.406 120.855 120.400 0.082 0.000 2.097 64 K HA -0.189 4.130 4.320 -0.002 0.000 0.205 64 K C 2.029 178.675 176.600 0.077 0.000 1.050 64 K CA 1.779 58.099 56.287 0.055 0.000 0.938 64 K CB -0.587 31.930 32.500 0.029 0.000 0.718 64 K HN 0.333 nan 8.250 nan 0.000 0.442 65 F N 2.073 122.034 119.950 0.019 0.000 2.069 65 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 65 F C 1.519 177.349 175.800 0.051 0.000 1.113 65 F CA 2.109 60.137 58.000 0.047 0.000 1.214 65 F CB -0.402 38.675 39.000 0.130 0.000 0.978 65 F HN 0.118 nan 8.300 nan 0.000 0.474 66 D N 0.559 121.017 120.400 0.097 0.000 2.104 66 D HA -0.180 4.460 4.640 -0.002 0.000 0.194 66 D C 2.256 178.500 176.300 -0.093 0.000 0.994 66 D CA 1.419 55.407 54.000 -0.019 0.000 0.830 66 D CB -0.383 40.477 40.800 0.100 0.000 0.959 66 D HN 0.358 nan 8.370 nan 0.000 0.452 67 K N 0.405 120.781 120.400 -0.040 0.000 2.063 67 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 67 K C 1.602 178.153 176.600 -0.081 0.000 1.048 67 K CA 1.106 57.367 56.287 -0.043 0.000 0.928 67 K CB 0.019 32.508 32.500 -0.017 0.000 0.713 67 K HN 0.144 nan 8.250 nan 0.000 0.442 68 D N 0.861 121.182 120.400 -0.132 0.000 2.117 68 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 68 D C 1.951 178.139 176.300 -0.187 0.000 0.982 68 D CA 0.839 54.752 54.000 -0.145 0.000 0.828 68 D CB -0.094 40.617 40.800 -0.148 0.000 0.967 68 D HN 0.086 nan 8.370 nan 0.000 0.464 69 I N 1.251 121.613 120.570 -0.347 0.000 2.163 69 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 69 I C 2.404 178.502 176.117 -0.032 0.000 1.085 69 I CA 1.192 62.319 61.300 -0.289 0.000 1.347 69 I CB -0.791 36.937 38.000 -0.453 0.000 1.044 69 I HN 0.025 nan 8.210 nan 0.000 0.408 70 R N 0.298 120.797 120.500 -0.000 0.000 2.096 70 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 70 R C 2.318 178.658 176.300 0.067 0.000 1.127 70 R CA 0.933 57.086 56.100 0.088 0.000 0.968 70 R CB -0.271 30.034 30.300 0.007 0.000 0.861 70 R HN 0.405 nan 8.270 nan 0.000 0.440 71 R N 0.240 120.760 120.500 0.033 0.000 2.189 71 R HA -0.037 4.302 4.340 -0.002 0.000 0.223 71 R C 1.441 177.795 176.300 0.091 0.000 1.092 71 R CA 0.676 56.807 56.100 0.052 0.000 0.989 71 R CB -0.247 30.067 30.300 0.023 0.000 0.876 71 R HN 0.320 nan 8.270 nan 0.000 0.457 72 N N -0.058 118.702 118.700 0.101 0.000 2.370 72 N HA -0.033 4.706 4.740 -0.002 0.000 0.198 72 N C -0.988 174.670 175.510 0.247 0.000 1.156 72 N CA 0.037 53.155 53.050 0.113 0.000 0.839 72 N CB 0.439 38.938 38.487 0.021 0.000 0.989 72 N HN 0.091 nan 8.380 nan 0.000 0.468 73 Y N -2.991 117.346 120.300 0.061 0.000 2.725 73 Y HA 0.449 4.998 4.550 -0.002 0.000 0.333 73 Y C -2.117 173.918 175.900 0.225 0.000 1.242 73 Y CA -1.728 56.441 58.100 0.115 0.000 1.059 73 Y CB 0.383 38.873 38.460 0.050 0.000 1.306 73 Y HN -0.111 nan 8.280 nan 0.000 0.454 74 W N 5.119 126.235 121.300 -0.306 0.000 2.492 74 W HA 0.333 4.992 4.660 -0.002 0.000 0.287 74 W C -2.348 174.003 176.519 -0.281 0.000 1.008 74 W CA -2.126 55.034 57.345 -0.307 0.000 1.557 74 W CB 1.878 31.272 29.460 -0.110 0.000 1.419 74 W HN 0.532 nan 8.180 nan 0.000 0.408 75 P HA -0.218 nan 4.420 nan 0.000 0.216 75 P C 1.089 178.328 177.300 -0.101 0.000 1.150 75 P CA 1.757 64.706 63.100 -0.252 0.000 0.843 75 P CB 0.397 31.902 31.700 -0.324 0.000 0.787 76 D N -0.544 119.704 120.400 -0.253 0.000 2.218 76 D HA -0.089 4.550 4.640 -0.002 0.000 0.204 76 D C 1.987 178.354 176.300 0.110 0.000 0.976 76 D CA 1.418 55.373 54.000 -0.075 0.000 0.853 76 D CB -0.670 40.106 40.800 -0.040 0.000 0.939 76 D HN 0.137 nan 8.370 nan 0.000 0.481 77 A N 0.541 123.508 122.820 0.246 0.000 2.014 77 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 77 A C 2.065 179.763 177.584 0.189 0.000 1.163 77 A CA 0.576 52.756 52.037 0.239 0.000 0.652 77 A CB -0.229 18.949 19.000 0.297 0.000 0.808 77 A HN 0.098 nan 8.150 nan 0.000 0.449 78 I N -0.121 120.583 120.570 0.224 0.000 2.286 78 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 78 I C 2.448 178.702 176.117 0.228 0.000 1.104 78 I CA 1.108 62.556 61.300 0.247 0.000 1.397 78 I CB -1.317 36.898 38.000 0.358 0.000 1.072 78 I HN 0.356 nan 8.210 nan 0.000 0.417 79 R N 1.079 121.706 120.500 0.211 0.000 2.096 79 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 79 R C 2.323 178.674 176.300 0.085 0.000 1.127 79 R CA 1.465 57.640 56.100 0.124 0.000 0.968 79 R CB -0.453 29.840 30.300 -0.011 0.000 0.861 79 R HN 0.333 nan 8.270 nan 0.000 0.440 80 A N 1.411 124.281 122.820 0.083 0.000 1.933 80 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 80 A C 2.053 179.678 177.584 0.070 0.000 1.175 80 A CA 1.242 53.320 52.037 0.068 0.000 0.628 80 A CB -0.311 18.731 19.000 0.070 0.000 0.814 80 A HN 0.348 nan 8.150 nan 0.000 0.444 81 Q N -0.616 119.235 119.800 0.085 0.000 2.123 81 Q HA -0.011 4.328 4.340 -0.002 0.000 0.199 81 Q C 1.968 178.004 176.000 0.060 0.000 0.966 81 Q CA 1.259 57.104 55.803 0.070 0.000 0.845 81 Q CB -0.249 28.536 28.738 0.078 0.000 0.907 81 Q HN 0.735 nan 8.270 nan 0.000 0.439 82 I N 0.623 121.238 120.570 0.076 0.000 2.315 82 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 82 I C 2.314 178.464 176.117 0.053 0.000 1.117 82 I CA 0.851 62.192 61.300 0.067 0.000 1.404 82 I CB -0.357 37.703 38.000 0.101 0.000 1.071 82 I HN 0.149 nan 8.210 nan 0.000 0.419 83 A N 0.671 123.523 122.820 0.052 0.000 2.015 83 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 83 A C 2.303 179.907 177.584 0.033 0.000 1.163 83 A CA 1.544 53.605 52.037 0.040 0.000 0.646 83 A CB -0.500 18.520 19.000 0.034 0.000 0.806 83 A HN 0.427 nan 8.150 nan 0.000 0.448 84 A N -0.741 122.099 122.820 0.033 0.000 2.251 84 A HA 0.474 4.794 4.320 -0.002 0.000 0.209 84 A C 0.742 178.340 177.584 0.023 0.000 1.187 84 A CA -0.293 51.760 52.037 0.027 0.000 0.823 84 A CB -0.379 18.638 19.000 0.028 0.000 0.846 84 A HN 0.430 nan 8.150 nan 0.000 0.486 85 L N 1.161 122.398 121.223 0.023 0.000 2.436 85 L HA 0.221 4.560 4.340 -0.002 0.000 0.265 85 L C 1.172 178.053 176.870 0.019 0.000 1.168 85 L CA -0.410 54.439 54.840 0.016 0.000 0.815 85 L CB 0.919 42.984 42.059 0.010 0.000 1.109 85 L HN 0.396 nan 8.230 nan 0.000 0.462 86 S N 1.316 117.026 115.700 0.016 0.000 2.593 86 S HA 0.191 4.660 4.470 -0.002 0.000 0.269 86 S C -1.841 172.774 174.600 0.026 0.000 1.334 86 S CA -1.036 57.176 58.200 0.020 0.000 1.015 86 S CB 0.905 64.117 63.200 0.019 0.000 0.912 86 S HN 0.426 nan 8.310 nan 0.000 0.541 87 P HA -0.108 nan 4.420 nan 0.000 0.216 87 P C 1.457 178.788 177.300 0.051 0.000 1.153 87 P CA 1.307 64.430 63.100 0.038 0.000 0.858 87 P CB 0.031 31.749 31.700 0.031 0.000 0.789 88 E N -0.140 120.089 120.200 0.050 0.000 2.051 88 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 88 E C 1.679 178.306 176.600 0.045 0.000 0.991 88 E CA 1.580 58.017 56.400 0.063 0.000 0.799 88 E CB -0.939 28.795 29.700 0.056 0.000 0.748 88 E HN 0.117 nan 8.360 nan 0.000 0.449 89 D N -0.547 119.863 120.400 0.017 0.000 2.144 89 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 89 D C 1.838 178.124 176.300 -0.025 0.000 0.984 89 D CA 1.208 55.196 54.000 -0.021 0.000 0.834 89 D CB -0.304 40.480 40.800 -0.026 0.000 0.955 89 D HN 0.239 nan 8.370 nan 0.000 0.465 90 M N 0.488 120.096 119.600 0.014 0.000 2.229 90 M HA -0.061 4.418 4.480 -0.002 0.000 0.264 90 M C 1.915 178.259 176.300 0.073 0.000 1.063 90 M CA 1.094 56.414 55.300 0.034 0.000 1.114 90 M CB -0.254 32.376 32.600 0.049 0.000 1.387 90 M HN -0.253 nan 8.290 nan 0.000 0.420 91 S N 0.574 116.341 115.700 0.111 0.000 2.370 91 S HA -0.121 4.348 4.470 -0.002 0.000 0.226 91 S C 1.816 176.504 174.600 0.146 0.000 1.033 91 S CA 1.678 60.011 58.200 0.222 0.000 1.011 91 S CB -0.568 62.782 63.200 0.251 0.000 0.852 91 S HN 0.608 nan 8.310 nan 0.000 0.457 92 I N 1.460 122.004 120.570 -0.044 0.000 2.091 92 I HA -0.264 3.905 4.170 -0.002 0.000 0.239 92 I C 2.098 178.082 176.117 -0.222 0.000 1.061 92 I CA 1.432 62.512 61.300 -0.368 0.000 1.317 92 I CB -0.518 37.111 38.000 -0.618 0.000 1.031 92 I HN 0.265 nan 8.210 nan 0.000 0.401 93 L N -0.253 120.885 121.223 -0.140 0.000 2.093 93 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 93 L C 2.613 179.518 176.870 0.059 0.000 1.085 93 L CA 1.282 56.078 54.840 -0.074 0.000 0.755 93 L CB -0.634 41.389 42.059 -0.061 0.000 0.904 93 L HN 0.313 nan 8.230 nan 0.000 0.435 94 Q N 0.449 120.323 119.800 0.124 0.000 2.137 94 Q HA -0.064 4.275 4.340 -0.002 0.000 0.198 94 Q C 2.145 178.266 176.000 0.201 0.000 0.960 94 Q CA 1.600 57.534 55.803 0.219 0.000 0.847 94 Q CB -0.288 28.635 28.738 0.307 0.000 0.915 94 Q HN 0.360 nan 8.270 nan 0.000 0.448 95 G N -0.389 108.451 108.800 0.066 0.000 2.459 95 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.217 95 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.217 95 G C 1.230 176.035 174.900 -0.158 0.000 1.183 95 G CA 0.994 45.847 45.100 -0.412 0.000 0.776 95 G HN 0.474 nan 8.290 nan 0.000 0.552 96 Y N 2.024 122.255 120.300 -0.114 0.000 2.097 96 Y HA -0.083 4.467 4.550 -0.001 0.000 0.282 96 Y C 3.017 178.817 175.900 -0.166 0.000 1.152 96 Y CA 1.604 59.620 58.100 -0.140 0.000 1.136 96 Y CB -0.576 37.797 38.460 -0.145 0.000 0.975 96 Y HN 0.257 nan 8.280 nan 0.000 0.498 97 A N -0.021 122.929 122.820 0.217 0.000 1.902 97 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 97 A C 2.000 179.619 177.584 0.059 0.000 1.181 97 A CA 2.015 54.163 52.037 0.185 0.000 0.623 97 A CB -0.877 18.273 19.000 0.250 0.000 0.818 97 A HN 0.552 nan 8.150 nan 0.000 0.443 98 D N -0.273 120.153 120.400 0.044 0.000 2.123 98 D HA -0.109 4.530 4.640 -0.002 0.000 0.196 98 D C 2.082 178.173 176.300 -0.348 0.000 0.992 98 D CA 1.558 55.575 54.000 0.028 0.000 0.833 98 D CB -0.787 40.188 40.800 0.291 0.000 0.954 98 D HN 0.450 nan 8.370 nan 0.000 0.455 99 G N 0.715 109.044 108.800 -0.785 0.000 2.422 99 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 99 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 99 G C 1.666 176.284 174.900 -0.470 0.000 1.146 99 G CA 0.548 44.917 45.100 -1.218 0.000 0.769 99 G HN 0.197 nan 8.290 nan 0.000 0.547 100 M N 0.564 119.946 119.600 -0.364 0.000 2.132 100 M HA -0.041 4.438 4.480 -0.002 0.000 0.263 100 M C 2.325 178.567 176.300 -0.097 0.000 1.065 100 M CA 1.027 56.157 55.300 -0.283 0.000 1.122 100 M CB -0.577 31.753 32.600 -0.451 0.000 1.365 100 M HN 0.098 nan 8.290 nan 0.000 0.411 101 N N 1.114 119.787 118.700 -0.044 0.000 2.166 101 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 101 N C 1.765 177.315 175.510 0.068 0.000 1.019 101 N CA 1.660 54.745 53.050 0.058 0.000 0.856 101 N CB -0.450 38.102 38.487 0.107 0.000 0.993 101 N HN 0.350 nan 8.380 nan 0.000 0.426 102 A N 0.517 123.378 122.820 0.069 0.000 1.883 102 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 102 A C 2.111 179.824 177.584 0.215 0.000 1.186 102 A CA 1.157 53.297 52.037 0.171 0.000 0.624 102 A CB -1.026 18.115 19.000 0.234 0.000 0.822 102 A HN 0.577 nan 8.150 nan 0.000 0.444 103 W N 0.399 121.706 121.300 0.011 0.000 2.453 103 W HA -0.075 4.582 4.660 -0.004 0.000 0.289 103 W C 1.733 178.201 176.519 -0.085 0.000 1.215 103 W CA 1.331 58.609 57.345 -0.112 0.000 1.297 103 W CB -0.118 29.110 29.460 -0.386 0.000 1.113 103 W HN 0.328 nan 8.180 nan 0.000 0.551 104 I N 0.768 121.355 120.570 0.029 0.000 2.286 104 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 104 I C 2.097 178.138 176.117 -0.126 0.000 1.115 104 I CA 1.521 62.791 61.300 -0.050 0.000 1.392 104 I CB -0.716 37.313 38.000 0.049 0.000 1.065 104 I HN -0.183 nan 8.210 nan 0.000 0.418 105 D N 1.289 121.645 120.400 -0.074 0.000 2.092 105 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 105 D C 2.172 178.371 176.300 -0.169 0.000 0.994 105 D CA 1.426 55.380 54.000 -0.076 0.000 0.828 105 D CB -0.205 40.589 40.800 -0.009 0.000 0.963 105 D HN 0.279 nan 8.370 nan 0.000 0.450 106 K N 0.287 120.520 120.400 -0.278 0.000 2.032 106 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 106 K C 2.212 178.536 176.600 -0.460 0.000 1.048 106 K CA 0.597 56.641 56.287 -0.405 0.000 0.927 106 K CB -0.221 31.891 32.500 -0.647 0.000 0.712 106 K HN -0.051 nan 8.250 nan 0.000 0.441 107 V N 2.112 121.680 119.914 -0.576 0.000 2.287 107 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 107 V C 1.632 177.584 176.094 -0.237 0.000 1.053 107 V CA 1.748 63.806 62.300 -0.404 0.000 1.027 107 V CB -0.420 31.211 31.823 -0.321 0.000 0.646 107 V HN 0.377 nan 8.190 nan 0.000 0.447 108 N N -0.627 117.956 118.700 -0.195 0.000 2.550 108 N HA -0.072 4.667 4.740 -0.002 0.000 0.186 108 N C 1.634 177.081 175.510 -0.105 0.000 1.110 108 N CA 1.132 54.103 53.050 -0.132 0.000 0.912 108 N CB 0.117 38.546 38.487 -0.098 0.000 0.968 108 N HN 0.432 nan 8.380 nan 0.000 0.448 109 T N -0.440 114.041 114.554 -0.122 0.000 3.037 109 T HA 0.068 4.417 4.350 -0.002 0.000 0.252 109 T C 0.723 175.369 174.700 -0.090 0.000 1.073 109 T CA 0.357 62.402 62.100 -0.093 0.000 1.091 109 T CB 0.252 69.064 68.868 -0.093 0.000 0.935 109 T HN 0.071 nan 8.240 nan 0.000 0.488 110 N N 0.945 119.575 118.700 -0.117 0.000 2.642 110 N HA 0.217 4.956 4.740 -0.002 0.000 0.308 110 N C -2.388 173.069 175.510 -0.087 0.000 1.914 110 N CA -1.621 51.372 53.050 -0.095 0.000 0.893 110 N CB 1.286 39.704 38.487 -0.114 0.000 1.322 110 N HN 0.109 nan 8.380 nan 0.000 0.490 111 P HA -0.016 nan 4.420 nan 0.000 0.229 111 P C 0.502 177.782 177.300 -0.033 0.000 1.160 111 P CA 0.900 63.963 63.100 -0.061 0.000 0.777 111 P CB 0.543 32.208 31.700 -0.059 0.000 0.814 112 E N 0.006 120.190 120.200 -0.027 0.000 2.204 112 E HA -0.104 4.246 4.350 -0.002 0.000 0.194 112 E C 1.550 178.146 176.600 -0.006 0.000 0.989 112 E CA 1.928 58.320 56.400 -0.014 0.000 0.824 112 E CB -1.231 28.461 29.700 -0.012 0.000 0.756 112 E HN 0.390 nan 8.360 nan 0.000 0.477 113 T N -2.444 112.105 114.554 -0.008 0.000 2.955 113 T HA 0.279 4.628 4.350 -0.002 0.000 0.251 113 T C 1.527 176.243 174.700 0.026 0.000 1.002 113 T CA -0.215 61.891 62.100 0.009 0.000 0.970 113 T CB 0.089 68.961 68.868 0.006 0.000 1.091 113 T HN 0.014 nan 8.240 nan 0.000 0.495 114 L N -0.011 121.216 121.223 0.006 0.000 2.672 114 L HA 0.492 4.831 4.340 -0.002 0.000 0.236 114 L C 0.242 177.147 176.870 0.058 0.000 1.092 114 L CA -0.286 54.577 54.840 0.039 0.000 0.887 114 L CB 0.334 42.352 42.059 -0.069 0.000 1.168 114 L HN 0.184 nan 8.230 nan 0.000 0.502 115 L N 2.656 123.892 121.223 0.021 0.000 2.418 115 L HA 0.291 4.630 4.340 -0.002 0.000 0.274 115 L C -2.018 174.925 176.870 0.122 0.000 1.135 115 L CA -1.350 53.517 54.840 0.045 0.000 0.870 115 L CB 0.066 42.122 42.059 -0.004 0.000 1.154 115 L HN -0.195 nan 8.230 nan 0.000 0.462 116 P HA -0.054 nan 4.420 nan 0.000 0.260 116 P C 0.282 177.641 177.300 0.097 0.000 1.172 116 P CA 0.195 63.407 63.100 0.186 0.000 0.760 116 P CB 0.460 32.337 31.700 0.296 0.000 0.773 117 K N 3.150 123.551 120.400 0.001 0.000 2.107 117 K HA -0.321 3.998 4.320 -0.002 0.000 0.211 117 K C 1.547 178.059 176.600 -0.147 0.000 1.049 117 K CA 1.897 58.151 56.287 -0.054 0.000 0.927 117 K CB -0.074 32.387 32.500 -0.066 0.000 0.714 117 K HN 0.374 nan 8.250 nan 0.000 0.452 118 Q N -0.452 119.138 119.800 -0.350 0.000 2.181 118 Q HA -0.137 4.202 4.340 -0.002 0.000 0.205 118 Q C 1.794 177.460 176.000 -0.558 0.000 0.980 118 Q CA 1.875 57.298 55.803 -0.633 0.000 0.862 118 Q CB -0.250 27.634 28.738 -1.423 0.000 0.905 118 Q HN 0.312 nan 8.270 nan 0.000 0.429 119 F N 0.526 120.243 119.950 -0.387 0.000 2.161 119 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 119 F C 1.702 177.398 175.800 -0.173 0.000 1.089 119 F CA 1.378 59.195 58.000 -0.305 0.000 1.282 119 F CB -0.427 38.433 39.000 -0.233 0.000 1.010 119 F HN 0.162 nan 8.300 nan 0.000 0.485 120 N N -0.920 117.809 118.700 0.048 0.000 2.106 120 N HA -0.143 4.597 4.740 -0.002 0.000 0.188 120 N C 1.720 177.221 175.510 -0.014 0.000 1.029 120 N CA 1.702 54.765 53.050 0.021 0.000 0.848 120 N CB -0.327 38.159 38.487 -0.002 0.000 1.007 120 N HN 0.099 nan 8.380 nan 0.000 0.423 121 T N 0.218 114.721 114.554 -0.084 0.000 2.684 121 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 121 T C 1.186 175.757 174.700 -0.215 0.000 1.036 121 T CA 1.231 63.215 62.100 -0.193 0.000 1.148 121 T CB -0.335 68.349 68.868 -0.306 0.000 0.863 121 T HN 0.178 nan 8.240 nan 0.000 0.436 122 F N 0.668 120.580 119.950 -0.064 0.000 2.789 122 F HA 0.355 4.881 4.527 -0.002 0.000 0.300 122 F C 1.757 177.686 175.800 0.216 0.000 1.132 122 F CA 0.046 58.112 58.000 0.109 0.000 1.404 122 F CB -0.229 38.923 39.000 0.254 0.000 1.114 122 F HN 0.289 nan 8.300 nan 0.000 0.584 123 G N 1.242 110.198 108.800 0.260 0.000 2.291 123 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.271 123 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.271 123 G C -0.304 174.829 174.900 0.389 0.000 1.099 123 G CA 0.226 45.477 45.100 0.252 0.000 0.919 123 G HN 0.492 nan 8.290 nan 0.000 0.496 124 F N -2.185 117.926 119.950 0.268 0.000 2.817 124 F HA 0.860 5.386 4.527 -0.002 0.000 0.317 124 F C -0.310 175.671 175.800 0.303 0.000 1.168 124 F CA -0.739 57.411 58.000 0.249 0.000 0.911 124 F CB 0.860 40.003 39.000 0.237 0.000 1.337 124 F HN 0.651 nan 8.300 nan 0.000 0.464 125 T N -0.904 113.825 114.554 0.292 0.000 2.906 125 T HA 0.747 5.096 4.350 -0.002 0.000 0.295 125 T C -3.188 171.474 174.700 -0.063 0.000 1.075 125 T CA -2.128 59.911 62.100 -0.100 0.000 1.005 125 T CB 1.978 70.798 68.868 -0.079 0.000 1.136 125 T HN 0.624 nan 8.240 nan 0.000 0.498 126 P HA 0.374 nan 4.420 nan 0.000 0.269 126 P C -0.822 176.509 177.300 0.052 0.000 1.215 126 P CA -0.423 62.617 63.100 -0.100 0.000 0.780 126 P CB 0.608 32.173 31.700 -0.225 0.000 0.898 127 K N 1.311 121.801 120.400 0.150 0.000 2.295 127 K HA 0.481 4.800 4.320 -0.002 0.000 0.239 127 K C 0.276 176.997 176.600 0.203 0.000 0.991 127 K CA -0.888 55.471 56.287 0.119 0.000 0.845 127 K CB 1.768 34.309 32.500 0.067 0.000 1.197 127 K HN 0.276 nan 8.250 nan 0.000 0.441 128 R N 0.369 120.973 120.500 0.172 0.000 2.641 128 R HA 0.158 4.497 4.340 -0.002 0.000 0.269 128 R C -0.740 175.719 176.300 0.265 0.000 1.074 128 R CA -0.055 56.200 56.100 0.258 0.000 1.133 128 R CB 0.387 30.787 30.300 0.166 0.000 1.029 128 R HN 0.410 nan 8.270 nan 0.000 0.488 129 W N 1.020 122.364 121.300 0.074 0.000 2.578 129 W HA 0.279 4.938 4.660 -0.002 0.000 0.346 129 W C 0.027 176.603 176.519 0.094 0.000 1.075 129 W CA -0.497 56.899 57.345 0.085 0.000 1.233 129 W CB 1.087 30.600 29.460 0.088 0.000 1.358 129 W HN 0.568 nan 8.180 nan 0.000 0.574 130 E N 1.215 121.579 120.200 0.272 0.000 2.378 130 E HA 0.487 4.836 4.350 -0.002 0.000 0.265 130 E C -2.283 174.461 176.600 0.241 0.000 0.932 130 E CA -1.946 54.591 56.400 0.228 0.000 0.795 130 E CB 1.669 31.472 29.700 0.172 0.000 1.296 130 E HN -0.056 nan 8.360 nan 0.000 0.438 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 0.931 178.323 177.300 0.153 0.000 1.154 131 P CA 1.203 64.395 63.100 0.153 0.000 0.865 131 P CB -0.040 31.738 31.700 0.130 0.000 0.789 132 F N 0.993 120.969 119.950 0.043 0.000 2.126 132 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 132 F C 1.658 177.466 175.800 0.013 0.000 1.096 132 F CA 1.744 59.758 58.000 0.024 0.000 1.255 132 F CB -0.686 38.320 39.000 0.010 0.000 0.997 132 F HN -0.121 nan 8.300 nan 0.000 0.479 133 D N 0.106 120.504 120.400 -0.003 0.000 2.144 133 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 133 D C 2.531 178.821 176.300 -0.017 0.000 0.978 133 D CA 1.618 55.518 54.000 -0.166 0.000 0.833 133 D CB -0.494 40.154 40.800 -0.254 0.000 0.961 133 D HN 0.309 nan 8.370 nan 0.000 0.470 134 V N 1.790 121.778 119.914 0.123 0.000 2.358 134 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 134 V C 2.649 178.680 176.094 -0.105 0.000 1.047 134 V CA 1.710 64.024 62.300 0.022 0.000 1.035 134 V CB -0.779 30.953 31.823 -0.151 0.000 0.658 134 V HN 0.160 nan 8.190 nan 0.000 0.452 135 A N -0.555 122.190 122.820 -0.124 0.000 1.902 135 A HA -0.190 4.130 4.320 -0.002 0.000 0.217 135 A C 2.177 179.691 177.584 -0.117 0.000 1.181 135 A CA 1.820 53.787 52.037 -0.117 0.000 0.623 135 A CB -0.465 18.480 19.000 -0.092 0.000 0.818 135 A HN 0.391 nan 8.150 nan 0.000 0.443 136 M N -0.241 119.193 119.600 -0.276 0.000 2.374 136 M HA -0.032 4.447 4.480 -0.002 0.000 0.264 136 M C 1.836 178.026 176.300 -0.183 0.000 1.067 136 M CA 0.663 55.767 55.300 -0.327 0.000 1.103 136 M CB -1.084 31.156 32.600 -0.599 0.000 1.402 136 M HN 0.294 nan 8.290 nan 0.000 0.444 137 I N -0.506 120.017 120.570 -0.078 0.000 2.127 137 I HA -0.319 3.850 4.170 -0.002 0.000 0.241 137 I C 2.408 178.539 176.117 0.023 0.000 1.075 137 I CA 1.649 62.949 61.300 0.001 0.000 1.334 137 I CB -1.499 36.547 38.000 0.076 0.000 1.040 137 I HN 0.198 nan 8.210 nan 0.000 0.405 138 F N 1.213 121.104 119.950 -0.098 0.000 2.113 138 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 138 F C 2.441 178.197 175.800 -0.072 0.000 1.103 138 F CA 1.377 59.337 58.000 -0.068 0.000 1.248 138 F CB -0.281 38.673 39.000 -0.078 0.000 0.999 138 F HN -0.186 nan 8.300 nan 0.000 0.475 139 V N 0.388 120.307 119.914 0.007 0.000 2.307 139 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 139 V C 2.718 178.676 176.094 -0.227 0.000 1.045 139 V CA 1.968 64.207 62.300 -0.102 0.000 1.024 139 V CB -1.610 30.190 31.823 -0.038 0.000 0.651 139 V HN 0.538 nan 8.190 nan 0.000 0.449 140 G N -0.357 108.293 108.800 -0.249 0.000 2.471 140 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 140 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 140 G C 1.606 176.351 174.900 -0.257 0.000 1.125 140 G CA 1.596 46.527 45.100 -0.282 0.000 0.775 140 G HN 0.601 nan 8.290 nan 0.000 0.548 141 T N -2.129 112.287 114.554 -0.229 0.000 3.252 141 T HA 0.138 4.487 4.350 -0.002 0.000 0.233 141 T C 2.221 176.779 174.700 -0.237 0.000 0.975 141 T CA 0.903 62.877 62.100 -0.210 0.000 1.318 141 T CB -0.281 68.574 68.868 -0.021 0.000 1.014 141 T HN -0.046 nan 8.240 nan 0.000 0.418 142 M N 2.507 122.002 119.600 -0.174 0.000 2.080 142 M HA 0.212 4.691 4.480 -0.002 0.000 0.260 142 M C 2.292 178.472 176.300 -0.200 0.000 1.068 142 M CA 1.819 57.034 55.300 -0.142 0.000 1.109 142 M CB -1.048 31.179 32.600 -0.621 0.000 1.342 142 M HN 0.532 nan 8.290 nan 0.000 0.405 143 A N -0.708 121.926 122.820 -0.310 0.000 1.859 143 A HA -0.005 4.314 4.320 -0.002 0.000 0.212 143 A C 1.921 179.417 177.584 -0.147 0.000 1.238 143 A CA 1.309 53.242 52.037 -0.174 0.000 0.613 143 A CB -0.842 18.088 19.000 -0.117 0.000 0.904 143 A HN 0.519 nan 8.150 nan 0.000 0.457 144 N N -0.575 118.017 118.700 -0.180 0.000 2.443 144 N HA -0.066 4.673 4.740 -0.002 0.000 0.184 144 N C 1.641 177.022 175.510 -0.215 0.000 1.037 144 N CA 0.804 53.754 53.050 -0.167 0.000 0.896 144 N CB -0.108 38.262 38.487 -0.195 0.000 0.959 144 N HN 0.298 nan 8.380 nan 0.000 0.442 145 R N -0.914 119.390 120.500 -0.327 0.000 2.196 145 R HA 0.242 4.581 4.340 -0.002 0.000 0.186 145 R C 1.212 177.247 176.300 -0.441 0.000 1.163 145 R CA 0.321 56.142 56.100 -0.464 0.000 1.146 145 R CB -0.795 29.046 30.300 -0.765 0.000 1.113 145 R HN 0.112 nan 8.270 nan 0.000 0.513 146 F N 0.604 120.499 119.950 -0.091 0.000 2.811 146 F HA 0.201 4.727 4.527 -0.002 0.000 0.301 146 F C 1.458 177.214 175.800 -0.074 0.000 1.151 146 F CA 0.393 58.345 58.000 -0.080 0.000 1.412 146 F CB 0.051 38.997 39.000 -0.090 0.000 1.113 146 F HN -0.062 nan 8.300 nan 0.000 0.579 147 S N -1.134 114.582 115.700 0.027 0.000 3.031 147 S HA 0.099 4.569 4.470 -0.002 0.000 0.253 147 S C 0.014 174.608 174.600 -0.011 0.000 0.996 147 S CA -0.308 57.903 58.200 0.017 0.000 1.098 147 S CB -0.250 62.957 63.200 0.012 0.000 1.042 147 S HN 0.147 nan 8.310 nan 0.000 0.593 148 D N 1.390 121.772 120.400 -0.031 0.000 2.892 148 D HA 0.367 5.006 4.640 -0.002 0.000 0.291 148 D C -0.732 175.550 176.300 -0.030 0.000 1.341 148 D CA 0.010 53.989 54.000 -0.035 0.000 0.844 148 D CB 0.490 41.254 40.800 -0.061 0.000 1.093 148 D HN 0.121 nan 8.370 nan 0.000 0.480 149 S N -0.023 115.666 115.700 -0.019 0.000 2.438 149 S HA 0.590 5.059 4.470 -0.002 0.000 0.293 149 S C -0.155 174.433 174.600 -0.020 0.000 1.141 149 S CA -0.459 57.730 58.200 -0.019 0.000 1.080 149 S CB 1.684 64.876 63.200 -0.013 0.000 0.978 149 S HN 0.250 nan 8.310 nan 0.000 0.479 150 T N 0.722 115.265 114.554 -0.019 0.000 2.868 150 T HA 0.566 4.915 4.350 -0.002 0.000 0.306 150 T C -0.538 174.155 174.700 -0.012 0.000 1.224 150 T CA -0.518 61.572 62.100 -0.016 0.000 1.012 150 T CB 1.292 70.154 68.868 -0.011 0.000 1.221 150 T HN 0.517 nan 8.240 nan 0.000 0.499 151 S N 1.352 117.048 115.700 -0.006 0.000 3.041 151 S HA 0.279 4.748 4.470 -0.002 0.000 0.250 151 S C 0.708 175.317 174.600 0.015 0.000 0.898 151 S CA -0.429 57.772 58.200 0.000 0.000 1.100 151 S CB -0.026 63.172 63.200 -0.004 0.000 1.149 151 S HN 0.743 nan 8.310 nan 0.000 0.540 152 E N 1.350 121.558 120.200 0.014 0.000 2.110 152 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 152 E C 1.295 177.904 176.600 0.015 0.000 0.988 152 E CA 1.535 57.948 56.400 0.022 0.000 0.804 152 E CB -0.270 29.438 29.700 0.014 0.000 0.745 152 E HN 0.651 nan 8.360 nan 0.000 0.458 153 I N 1.312 121.886 120.570 0.006 0.000 2.353 153 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 153 I C 1.755 177.876 176.117 0.006 0.000 1.119 153 I CA 0.866 62.167 61.300 0.001 0.000 1.417 153 I CB -0.080 37.919 38.000 -0.002 0.000 1.078 153 I HN 0.007 nan 8.210 nan 0.000 0.421 154 D N 0.761 121.170 120.400 0.015 0.000 2.144 154 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 154 D C 1.780 178.109 176.300 0.049 0.000 0.978 154 D CA 1.148 55.162 54.000 0.023 0.000 0.833 154 D CB -0.499 40.313 40.800 0.020 0.000 0.961 154 D HN 0.462 nan 8.370 nan 0.000 0.470 155 N N 0.514 119.259 118.700 0.075 0.000 2.149 155 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 155 N C 1.868 177.403 175.510 0.042 0.000 1.019 155 N CA 0.355 53.499 53.050 0.156 0.000 0.857 155 N CB -0.052 38.577 38.487 0.236 0.000 0.997 155 N HN 0.043 nan 8.380 nan 0.000 0.426 156 L N 1.220 122.430 121.223 -0.022 0.000 2.056 156 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 156 L C 2.234 179.067 176.870 -0.062 0.000 1.078 156 L CA 1.313 56.102 54.840 -0.085 0.000 0.749 156 L CB -0.555 41.470 42.059 -0.057 0.000 0.901 156 L HN 0.078 nan 8.230 nan 0.000 0.433 157 A N -0.696 122.112 122.820 -0.019 0.000 1.930 157 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 157 A C 2.207 179.799 177.584 0.014 0.000 1.175 157 A CA 1.707 53.741 52.037 -0.005 0.000 0.627 157 A CB -0.957 18.046 19.000 0.005 0.000 0.815 157 A HN 0.499 nan 8.150 nan 0.000 0.443 158 L N -0.587 120.665 121.223 0.047 0.000 1.994 158 L HA -0.133 4.207 4.340 -0.002 0.000 0.208 158 L C 2.234 179.154 176.870 0.083 0.000 1.071 158 L CA 2.252 57.151 54.840 0.099 0.000 0.745 158 L CB -0.672 41.495 42.059 0.180 0.000 0.892 158 L HN 0.319 nan 8.230 nan 0.000 0.431 159 L N -0.733 120.475 121.223 -0.024 0.000 2.042 159 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 159 L C 2.308 179.136 176.870 -0.070 0.000 1.076 159 L CA 2.504 57.244 54.840 -0.167 0.000 0.749 159 L CB -0.998 40.738 42.059 -0.539 0.000 0.893 159 L HN 0.400 nan 8.230 nan 0.000 0.432 160 T N -0.465 114.056 114.554 -0.055 0.000 2.821 160 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 160 T C 1.868 176.570 174.700 0.004 0.000 1.046 160 T CA 1.179 63.262 62.100 -0.028 0.000 1.139 160 T CB -0.410 68.440 68.868 -0.029 0.000 0.871 160 T HN 0.519 nan 8.240 nan 0.000 0.454 161 A N 1.238 124.071 122.820 0.021 0.000 1.929 161 A HA 0.116 4.435 4.320 -0.002 0.000 0.216 161 A C 2.221 179.843 177.584 0.063 0.000 1.176 161 A CA 0.911 52.967 52.037 0.032 0.000 0.628 161 A CB -0.727 18.294 19.000 0.035 0.000 0.816 161 A HN 0.475 nan 8.150 nan 0.000 0.444 162 L N -1.048 120.243 121.223 0.113 0.000 2.275 162 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 162 L C 2.446 179.434 176.870 0.196 0.000 1.119 162 L CA 1.343 56.309 54.840 0.211 0.000 0.790 162 L CB -0.338 41.865 42.059 0.241 0.000 0.919 162 L HN 0.345 nan 8.230 nan 0.000 0.443 163 K N -0.280 120.179 120.400 0.098 0.000 2.186 163 K HA -0.097 4.222 4.320 -0.002 0.000 0.202 163 K C 1.586 178.218 176.600 0.055 0.000 1.052 163 K CA 0.889 57.221 56.287 0.075 0.000 0.965 163 K CB 0.109 32.624 32.500 0.026 0.000 0.746 163 K HN 0.157 nan 8.250 nan 0.000 0.457 164 D N 0.758 121.174 120.400 0.027 0.000 2.084 164 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 164 D C 1.682 177.960 176.300 -0.036 0.000 0.990 164 D CA 1.146 55.144 54.000 -0.003 0.000 0.826 164 D CB 0.054 40.846 40.800 -0.012 0.000 0.971 164 D HN 0.023 nan 8.370 nan 0.000 0.453 165 K N -0.595 119.759 120.400 -0.075 0.000 1.991 165 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 165 K C 1.121 177.534 176.600 -0.312 0.000 1.049 165 K CA 1.305 57.432 56.287 -0.267 0.000 0.932 165 K CB -0.087 32.139 32.500 -0.457 0.000 0.717 165 K HN 0.256 nan 8.250 nan 0.000 0.441 166 Y N -0.638 119.674 120.300 0.019 0.000 2.531 166 Y HA 0.270 4.819 4.550 -0.002 0.000 0.249 166 Y C 0.539 176.450 175.900 0.018 0.000 1.168 166 Y CA 0.145 58.257 58.100 0.021 0.000 1.226 166 Y CB 1.284 39.761 38.460 0.029 0.000 1.177 166 Y HN 0.317 nan 8.280 nan 0.000 0.527 167 G N -0.368 108.512 108.800 0.132 0.000 2.707 167 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 167 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 167 G C 0.428 175.380 174.900 0.085 0.000 1.315 167 G CA -0.522 44.630 45.100 0.087 0.000 0.832 167 G HN -0.050 nan 8.290 nan 0.000 0.573 168 V N 0.858 120.804 119.914 0.052 0.000 2.223 168 V HA -0.204 3.915 4.120 -0.002 0.000 0.244 168 V C 3.052 179.171 176.094 0.041 0.000 1.045 168 V CA 3.307 65.630 62.300 0.038 0.000 1.000 168 V CB -0.953 30.883 31.823 0.022 0.000 0.635 168 V HN 1.036 nan 8.190 nan 0.000 0.445 169 S N -0.608 115.115 115.700 0.039 0.000 2.383 169 S HA -0.263 4.206 4.470 -0.002 0.000 0.227 169 S C 1.904 176.527 174.600 0.039 0.000 1.026 169 S CA 1.576 59.797 58.200 0.035 0.000 0.981 169 S CB -0.356 62.862 63.200 0.029 0.000 0.818 169 S HN 0.573 nan 8.310 nan 0.000 0.472 170 Q N 1.695 121.525 119.800 0.051 0.000 2.137 170 Q HA 0.109 4.448 4.340 -0.002 0.000 0.198 170 Q C 2.132 178.138 176.000 0.010 0.000 0.960 170 Q CA 1.588 57.408 55.803 0.029 0.000 0.847 170 Q CB -1.051 27.728 28.738 0.069 0.000 0.915 170 Q HN 0.487 nan 8.270 nan 0.000 0.448 171 G N 0.386 109.244 108.800 0.097 0.000 2.432 171 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 171 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 171 G C 1.382 176.341 174.900 0.098 0.000 1.135 171 G CA 1.114 46.292 45.100 0.130 0.000 0.767 171 G HN 0.416 nan 8.290 nan 0.000 0.550 172 M N 1.321 120.964 119.600 0.071 0.000 2.156 172 M HA 0.306 4.785 4.480 -0.002 0.000 0.264 172 M C 2.626 179.005 176.300 0.133 0.000 1.067 172 M CA 1.570 56.924 55.300 0.091 0.000 1.131 172 M CB -0.303 32.328 32.600 0.051 0.000 1.368 172 M HN 0.182 nan 8.290 nan 0.000 0.416 173 A N -1.019 121.841 122.820 0.067 0.000 1.969 173 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 173 A C 2.099 179.699 177.584 0.027 0.000 1.169 173 A CA 1.739 53.803 52.037 0.045 0.000 0.635 173 A CB -1.068 17.936 19.000 0.006 0.000 0.810 173 A HN 0.376 nan 8.150 nan 0.000 0.445 174 V N -1.397 118.506 119.914 -0.019 0.000 2.453 174 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 174 V C 2.197 178.322 176.094 0.051 0.000 1.048 174 V CA 1.743 64.008 62.300 -0.058 0.000 1.049 174 V CB -0.949 30.738 31.823 -0.227 0.000 0.672 174 V HN 0.616 nan 8.190 nan 0.000 0.457 175 F N 2.145 122.087 119.950 -0.014 0.000 2.120 175 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 175 F C 2.200 178.015 175.800 0.025 0.000 1.095 175 F CA 1.990 59.994 58.000 0.006 0.000 1.249 175 F CB -0.309 38.699 39.000 0.013 0.000 0.995 175 F HN 0.207 nan 8.300 nan 0.000 0.480 176 N N 0.093 118.866 118.700 0.122 0.000 2.453 176 N HA -0.152 4.587 4.740 -0.002 0.000 0.183 176 N C 1.735 177.302 175.510 0.094 0.000 1.041 176 N CA 0.833 53.930 53.050 0.079 0.000 0.900 176 N CB -0.377 38.192 38.487 0.136 0.000 0.961 176 N HN 0.560 nan 8.380 nan 0.000 0.443 177 Q N 0.002 119.840 119.800 0.063 0.000 2.163 177 Q HA 0.129 4.468 4.340 -0.002 0.000 0.198 177 Q C 1.741 177.822 176.000 0.134 0.000 0.954 177 Q CA 0.467 56.343 55.803 0.122 0.000 0.851 177 Q CB 0.255 29.022 28.738 0.048 0.000 0.928 177 Q HN 0.297 nan 8.270 nan 0.000 0.459 178 L N -0.027 121.162 121.223 -0.057 0.000 2.131 178 L HA 0.025 4.364 4.340 -0.002 0.000 0.206 178 L C 1.046 177.666 176.870 -0.418 0.000 1.087 178 L CA 0.704 55.435 54.840 -0.182 0.000 0.767 178 L CB 0.203 42.159 42.059 -0.172 0.000 0.917 178 L HN -0.072 nan 8.230 nan 0.000 0.441 179 K N 0.561 120.644 120.400 -0.529 0.000 3.029 179 K HA 0.135 4.454 4.320 -0.002 0.000 0.169 179 K C -0.950 175.374 176.600 -0.460 0.000 1.090 179 K CA -0.737 55.146 56.287 -0.674 0.000 0.883 179 K CB -0.212 31.807 32.500 -0.802 0.000 1.080 179 K HN 0.086 nan 8.250 nan 0.000 0.613 180 W N 1.669 122.849 121.300 -0.200 0.000 2.089 180 W HA 0.170 4.829 4.660 -0.002 0.000 0.355 180 W C 0.901 177.364 176.519 -0.093 0.000 1.305 180 W CA -0.854 56.419 57.345 -0.120 0.000 1.281 180 W CB 0.034 29.447 29.460 -0.077 0.000 1.183 180 W HN 0.199 nan 8.180 nan 0.000 0.604 181 L N 2.190 123.560 121.223 0.245 0.000 2.084 181 L HA 0.156 4.495 4.340 -0.002 0.000 0.202 181 L C 0.673 177.671 176.870 0.213 0.000 1.074 181 L CA 1.481 56.409 54.840 0.146 0.000 0.757 181 L CB -0.691 41.442 42.059 0.124 0.000 0.918 181 L HN 0.453 nan 8.230 nan 0.000 0.444 182 V N -2.640 117.421 119.914 0.246 0.000 3.102 182 V HA 0.596 4.715 4.120 -0.002 0.000 0.312 182 V C -0.924 175.174 176.094 0.006 0.000 1.135 182 V CA -0.947 61.466 62.300 0.189 0.000 1.022 182 V CB 1.626 33.517 31.823 0.114 0.000 1.056 182 V HN 0.293 nan 8.190 nan 0.000 0.436 183 N N 2.039 120.669 118.700 -0.116 0.000 2.549 183 N HA 0.493 5.232 4.740 -0.002 0.000 0.281 183 N C -2.118 173.291 175.510 -0.168 0.000 1.084 183 N CA -1.577 51.249 53.050 -0.373 0.000 0.862 183 N CB 2.394 40.464 38.487 -0.696 0.000 1.333 183 N HN 0.524 nan 8.380 nan 0.000 0.523 184 P HA -0.042 nan 4.420 nan 0.000 0.225 184 P C 0.846 178.103 177.300 -0.072 0.000 1.148 184 P CA 0.864 63.920 63.100 -0.074 0.000 0.779 184 P CB 0.230 31.890 31.700 -0.066 0.000 0.780 185 S N -1.760 113.875 115.700 -0.108 0.000 2.556 185 S HA 0.379 4.848 4.470 -0.002 0.000 0.216 185 S C 1.005 175.576 174.600 -0.049 0.000 0.970 185 S CA -0.337 57.818 58.200 -0.075 0.000 0.912 185 S CB -0.631 62.515 63.200 -0.091 0.000 0.790 185 S HN 0.157 nan 8.310 nan 0.000 0.504 186 A N 3.320 126.118 122.820 -0.037 0.000 2.546 186 A HA 0.474 4.793 4.320 -0.002 0.000 0.243 186 A C -2.200 175.387 177.584 0.005 0.000 1.063 186 A CA -0.975 51.064 52.037 0.004 0.000 0.757 186 A CB -0.634 18.387 19.000 0.036 0.000 0.991 186 A HN 0.384 nan 8.150 nan 0.000 0.503 187 P HA 0.245 nan 4.420 nan 0.000 0.267 187 P C -0.056 177.249 177.300 0.008 0.000 1.209 187 P CA 0.262 63.366 63.100 0.006 0.000 0.763 187 P CB 0.639 32.342 31.700 0.006 0.000 0.816 188 T N -1.300 113.258 114.554 0.007 0.000 2.885 188 T HA 0.315 4.664 4.350 -0.002 0.000 0.285 188 T C 1.052 175.755 174.700 0.006 0.000 1.019 188 T CA -0.550 61.554 62.100 0.007 0.000 1.010 188 T CB 1.113 69.988 68.868 0.011 0.000 1.022 188 T HN 0.138 nan 8.240 nan 0.000 0.466 189 T N 1.883 116.440 114.554 0.005 0.000 2.821 189 T HA 0.131 4.480 4.350 -0.002 0.000 0.267 189 T C 0.815 175.520 174.700 0.009 0.000 1.046 189 T CA 0.861 62.964 62.100 0.005 0.000 1.139 189 T CB -0.344 68.525 68.868 0.002 0.000 0.871 189 T HN 0.577 nan 8.240 nan 0.000 0.454 190 I N 1.626 122.204 120.570 0.013 0.000 2.331 190 I HA 0.438 4.607 4.170 -0.002 0.000 0.292 190 I C 0.452 176.580 176.117 0.018 0.000 0.998 190 I CA -1.106 60.205 61.300 0.018 0.000 1.267 190 I CB 1.204 39.220 38.000 0.027 0.000 1.386 190 I HN 0.082 nan 8.210 nan 0.000 0.476 191 A N 5.364 128.194 122.820 0.016 0.000 2.425 191 A HA 0.220 4.539 4.320 -0.002 0.000 0.242 191 A C 1.314 178.909 177.584 0.018 0.000 1.077 191 A CA -0.308 51.737 52.037 0.014 0.000 0.781 191 A CB 0.530 19.537 19.000 0.011 0.000 1.020 191 A HN 0.771 nan 8.150 nan 0.000 0.494 192 V N -0.324 119.599 119.914 0.016 0.000 2.594 192 V HA -0.254 3.865 4.120 -0.002 0.000 0.253 192 V C 1.792 177.897 176.094 0.017 0.000 1.069 192 V CA 2.226 64.537 62.300 0.019 0.000 1.082 192 V CB -1.502 30.330 31.823 0.015 0.000 0.680 192 V HN 0.852 nan 8.190 nan 0.000 0.469 193 Q N 0.761 120.569 119.800 0.013 0.000 2.291 193 Q HA -0.100 4.239 4.340 -0.002 0.000 0.206 193 Q C 2.157 178.166 176.000 0.014 0.000 0.976 193 Q CA 1.806 57.616 55.803 0.012 0.000 0.875 193 Q CB -0.295 28.448 28.738 0.009 0.000 0.927 193 Q HN 0.773 nan 8.270 nan 0.000 0.450 194 E N -0.101 120.110 120.200 0.018 0.000 2.079 194 E HA 0.096 4.445 4.350 -0.002 0.000 0.191 194 E C 0.633 177.248 176.600 0.026 0.000 0.961 194 E CA 1.057 57.469 56.400 0.020 0.000 0.823 194 E CB 0.420 30.132 29.700 0.021 0.000 0.789 194 E HN 0.288 nan 8.360 nan 0.000 0.459 195 S N 0.642 116.362 115.700 0.033 0.000 2.627 195 S HA 0.335 4.804 4.470 -0.002 0.000 0.268 195 S C -1.340 173.294 174.600 0.057 0.000 1.130 195 S CA -1.124 57.101 58.200 0.041 0.000 0.819 195 S CB 1.544 64.772 63.200 0.045 0.000 1.100 195 S HN 0.235 nan 8.310 nan 0.000 0.465 196 N N -0.005 118.736 118.700 0.069 0.000 2.357 196 N HA 0.345 5.084 4.740 -0.002 0.000 0.284 196 N C -1.685 173.919 175.510 0.157 0.000 1.236 196 N CA -0.554 52.557 53.050 0.103 0.000 0.774 196 N CB 1.117 39.652 38.487 0.081 0.000 1.534 196 N HN 0.659 nan 8.380 nan 0.000 0.478 197 Y N 1.652 121.980 120.300 0.046 0.000 2.511 197 Y HA 0.193 4.742 4.550 -0.002 0.000 0.332 197 Y C -1.180 174.753 175.900 0.054 0.000 1.177 197 Y CA -0.966 57.172 58.100 0.062 0.000 1.422 197 Y CB 0.670 39.188 38.460 0.097 0.000 1.271 197 Y HN 0.505 nan 8.280 nan 0.000 0.550 198 P HA 0.076 nan 4.420 nan 0.000 0.239 198 P C -0.500 176.607 177.300 -0.321 0.000 1.188 198 P CA 0.649 63.581 63.100 -0.281 0.000 0.794 198 P CB 0.521 32.064 31.700 -0.260 0.000 0.937 199 L N -0.112 120.812 121.223 -0.498 0.000 2.357 199 L HA 0.384 4.723 4.340 -0.002 0.000 0.273 199 L C 0.555 177.297 176.870 -0.214 0.000 1.080 199 L CA -0.634 53.981 54.840 -0.375 0.000 0.803 199 L CB 0.766 42.553 42.059 -0.453 0.000 1.174 199 L HN -0.281 nan 8.230 nan 0.000 0.443 200 K N 1.388 121.571 120.400 -0.362 0.000 2.316 200 K HA 0.648 4.967 4.320 -0.002 0.000 0.251 200 K C -1.387 174.958 176.600 -0.425 0.000 0.934 200 K CA -0.273 55.906 56.287 -0.179 0.000 0.802 200 K CB 1.536 34.001 32.500 -0.059 0.000 1.171 200 K HN 0.158 nan 8.250 nan 0.000 0.426 201 F N 0.793 120.785 119.950 0.070 0.000 2.556 201 F HA 0.378 4.904 4.527 -0.002 0.000 0.327 201 F C 0.628 176.463 175.800 0.059 0.000 1.059 201 F CA -0.922 57.119 58.000 0.068 0.000 0.953 201 F CB 1.312 40.364 39.000 0.087 0.000 1.227 201 F HN 0.412 nan 8.300 nan 0.000 0.478 202 N N 1.839 120.676 118.700 0.228 0.000 2.497 202 N HA 0.051 4.790 4.740 -0.002 0.000 0.271 202 N C -0.532 175.079 175.510 0.167 0.000 1.142 202 N CA -0.058 53.082 53.050 0.149 0.000 0.965 202 N CB 0.964 39.515 38.487 0.108 0.000 1.077 202 N HN 0.846 nan 8.380 nan 0.000 0.462 203 Q N 2.396 122.280 119.800 0.140 0.000 2.182 203 Q HA 0.186 4.525 4.340 -0.002 0.000 0.305 203 Q C -0.612 175.464 176.000 0.128 0.000 0.880 203 Q CA -0.394 55.498 55.803 0.148 0.000 1.131 203 Q CB 0.468 29.298 28.738 0.154 0.000 1.237 203 Q HN 0.535 nan 8.270 nan 0.000 0.447 204 Q N 0.591 120.448 119.800 0.095 0.000 2.164 204 Q HA 0.088 4.427 4.340 -0.002 0.000 0.226 204 Q C -0.247 175.774 176.000 0.036 0.000 0.813 204 Q CA -0.217 55.625 55.803 0.066 0.000 0.978 204 Q CB 0.313 29.081 28.738 0.050 0.000 1.149 204 Q HN 0.500 nan 8.270 nan 0.000 0.489 205 N N 1.000 119.723 118.700 0.039 0.000 2.727 205 N HA -0.168 4.571 4.740 -0.002 0.000 0.251 205 N C -0.249 175.266 175.510 0.009 0.000 1.040 205 N CA 0.798 53.852 53.050 0.006 0.000 0.712 205 N CB -1.277 37.179 38.487 -0.052 0.000 0.912 205 N HN 0.058 nan 8.380 nan 0.000 0.545 206 S N -0.314 115.402 115.700 0.026 0.000 2.500 206 S HA -0.183 4.286 4.470 -0.002 0.000 0.239 206 S C 1.690 176.298 174.600 0.014 0.000 0.989 206 S CA 1.027 59.240 58.200 0.021 0.000 0.951 206 S CB -0.110 63.107 63.200 0.028 0.000 0.759 206 S HN 0.779 nan 8.310 nan 0.000 0.523 207 Q N 1.685 121.493 119.800 0.013 0.000 2.515 207 Q HA -0.043 4.296 4.340 -0.002 0.000 0.212 207 Q C 0.770 176.769 176.000 -0.001 0.000 0.970 207 Q CA 0.761 56.569 55.803 0.008 0.000 0.941 207 Q CB -0.769 27.977 28.738 0.012 0.000 0.998 207 Q HN 0.573 nan 8.270 nan 0.000 0.518 208 T N 0.000 114.550 114.554 -0.007 0.000 3.816 208 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 208 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 208 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658