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 2dys_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.165 0.000 1.274 2 A CA 0.000 51.893 52.037 -0.239 0.000 0.836 2 A CB 0.000 18.855 19.000 -0.241 0.000 0.831 3 Y N -0.728 119.556 120.300 -0.026 0.000 2.528 3 Y HA 0.811 5.361 4.550 0.000 0.000 0.335 3 Y C -2.640 173.246 175.900 -0.024 0.000 1.093 3 Y CA -3.328 54.755 58.100 -0.028 0.000 1.134 3 Y CB -0.214 38.236 38.460 -0.016 0.000 1.253 3 Y HN 0.423 nan 8.280 nan 0.000 0.478 4 P HA 0.052 nan 4.420 nan 0.000 0.264 4 P C -0.349 177.018 177.300 0.111 0.000 1.183 4 P CA 0.608 63.753 63.100 0.076 0.000 0.763 4 P CB 0.202 31.943 31.700 0.068 0.000 0.807 5 M N -1.437 118.187 119.600 0.039 0.000 2.751 5 M HA -0.272 4.208 4.480 0.000 0.000 0.199 5 M C 0.228 176.556 176.300 0.047 0.000 0.550 5 M CA 0.784 56.108 55.300 0.040 0.000 0.640 5 M CB -1.603 31.034 32.600 0.062 0.000 2.351 5 M HN 0.517 nan 8.290 nan 0.000 0.613 6 Q N 0.959 120.726 119.800 -0.055 0.000 2.337 6 Q HA 0.275 4.615 4.340 0.000 0.000 0.270 6 Q C 0.741 176.686 176.000 -0.091 0.000 1.002 6 Q CA -0.016 55.697 55.803 -0.150 0.000 0.888 6 Q CB 0.787 29.144 28.738 -0.636 0.000 1.222 6 Q HN 0.611 nan 8.270 nan 0.000 0.400 7 L N 2.529 123.737 121.223 -0.025 0.000 2.362 7 L HA 0.341 4.681 4.340 0.000 0.000 0.204 7 L C 1.128 177.949 176.870 -0.082 0.000 1.060 7 L CA 0.472 55.294 54.840 -0.029 0.000 0.827 7 L CB -0.038 42.039 42.059 0.031 0.000 1.027 7 L HN 0.743 nan 8.230 nan 0.000 0.474 8 G N -1.036 107.728 108.800 -0.061 0.000 2.990 8 G HA2 0.402 4.362 3.960 0.000 0.000 0.208 8 G HA3 0.402 4.362 3.960 0.000 0.000 0.208 8 G C -0.856 173.932 174.900 -0.187 0.000 1.334 8 G CA -0.640 44.377 45.100 -0.138 0.000 1.024 8 G HN -0.163 nan 8.290 nan 0.000 0.574 9 F N 0.673 120.579 119.950 -0.072 0.000 2.496 9 F HA 0.195 4.722 4.527 0.000 0.000 0.344 9 F C 1.423 177.201 175.800 -0.036 0.000 1.155 9 F CA -0.004 57.944 58.000 -0.086 0.000 1.302 9 F CB 0.708 39.650 39.000 -0.096 0.000 1.159 9 F HN 0.223 nan 8.300 nan 0.000 0.595 10 Q N 1.446 121.363 119.800 0.194 0.000 2.395 10 Q HA 0.005 4.345 4.340 0.000 0.000 0.271 10 Q C -0.792 175.303 176.000 0.159 0.000 1.026 10 Q CA -0.471 55.414 55.803 0.137 0.000 0.900 10 Q CB 0.387 29.184 28.738 0.099 0.000 1.266 10 Q HN 0.439 nan 8.270 nan 0.000 0.430 11 D N 1.077 121.586 120.400 0.180 0.000 2.488 11 D HA 0.094 4.734 4.640 0.000 0.000 0.238 11 D C -0.511 175.824 176.300 0.058 0.000 1.138 11 D CA 0.272 54.345 54.000 0.123 0.000 0.873 11 D CB 0.508 41.385 40.800 0.128 0.000 1.183 11 D HN 0.554 nan 8.370 nan 0.000 0.458 12 A N 2.389 125.211 122.820 0.004 0.000 2.524 12 A HA 0.222 4.542 4.320 0.000 0.000 0.250 12 A C 1.101 178.649 177.584 -0.060 0.000 1.078 12 A CA 0.099 52.103 52.037 -0.056 0.000 0.761 12 A CB 0.207 19.156 19.000 -0.085 0.000 1.012 12 A HN 0.567 nan 8.150 nan 0.000 0.500 13 T N 1.064 115.541 114.554 -0.128 0.000 2.990 13 T HA 0.169 4.519 4.350 0.000 0.000 0.250 13 T C 0.865 175.443 174.700 -0.203 0.000 1.041 13 T CA 0.818 62.787 62.100 -0.218 0.000 1.010 13 T CB -0.096 68.468 68.868 -0.506 0.000 1.003 13 T HN 0.960 nan 8.240 nan 0.000 0.499 14 S N 0.516 116.122 115.700 -0.157 0.000 2.638 14 S HA 0.530 5.000 4.470 0.000 0.000 0.302 14 S C -2.574 171.977 174.600 -0.082 0.000 1.096 14 S CA -1.491 56.637 58.200 -0.121 0.000 0.953 14 S CB 2.181 65.308 63.200 -0.123 0.000 1.107 14 S HN -0.244 nan 8.310 nan 0.000 0.503 15 P HA 0.002 nan 4.420 nan 0.000 0.217 15 P C 1.426 178.704 177.300 -0.036 0.000 1.150 15 P CA 0.539 63.620 63.100 -0.032 0.000 0.832 15 P CB 0.028 31.715 31.700 -0.022 0.000 0.787 16 I N -1.212 119.326 120.570 -0.053 0.000 2.142 16 I HA -0.208 3.962 4.170 0.000 0.000 0.240 16 I C 2.140 178.204 176.117 -0.089 0.000 1.078 16 I CA 1.767 63.031 61.300 -0.061 0.000 1.343 16 I CB -1.200 36.762 38.000 -0.064 0.000 1.046 16 I HN 0.041 nan 8.210 nan 0.000 0.405 17 M N 1.016 120.545 119.600 -0.117 0.000 2.149 17 M HA -0.216 4.264 4.480 0.000 0.000 0.261 17 M C 2.003 178.192 176.300 -0.184 0.000 1.064 17 M CA 1.717 56.914 55.300 -0.172 0.000 1.102 17 M CB -0.543 31.955 32.600 -0.171 0.000 1.369 17 M HN 0.190 nan 8.290 nan 0.000 0.408 18 E N -0.726 119.397 120.200 -0.128 0.000 2.051 18 E HA -0.248 4.102 4.350 0.000 0.000 0.192 18 E C 1.978 178.478 176.600 -0.166 0.000 0.991 18 E CA 1.462 57.774 56.400 -0.146 0.000 0.799 18 E CB -0.224 29.464 29.700 -0.020 0.000 0.748 18 E HN 0.504 nan 8.360 nan 0.000 0.449 19 E N 0.909 121.095 120.200 -0.022 0.000 2.097 19 E HA -0.182 4.168 4.350 0.000 0.000 0.196 19 E C 1.895 178.525 176.600 0.049 0.000 1.000 19 E CA 1.047 57.484 56.400 0.062 0.000 0.804 19 E CB -0.124 29.588 29.700 0.021 0.000 0.740 19 E HN 0.209 nan 8.360 nan 0.000 0.454 20 L N -0.329 120.869 121.223 -0.042 0.000 2.156 20 L HA -0.102 4.238 4.340 0.000 0.000 0.208 20 L C 2.360 179.206 176.870 -0.040 0.000 1.095 20 L CA 0.531 55.363 54.840 -0.013 0.000 0.770 20 L CB -0.340 41.618 42.059 -0.168 0.000 0.914 20 L HN 0.205 nan 8.230 nan 0.000 0.439 21 L N -0.990 120.110 121.223 -0.204 0.000 2.046 21 L HA -0.233 4.107 4.340 0.000 0.000 0.208 21 L C 2.815 179.674 176.870 -0.017 0.000 1.077 21 L CA 1.101 55.854 54.840 -0.146 0.000 0.747 21 L CB -0.912 40.981 42.059 -0.277 0.000 0.896 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 H N -0.997 118.160 119.070 0.146 0.000 2.357 22 H HA -0.191 4.365 4.556 0.000 0.000 0.301 22 H C 2.066 177.524 175.328 0.217 0.000 1.082 22 H CA 1.613 57.752 56.048 0.153 0.000 1.342 22 H CB -0.592 29.235 29.762 0.107 0.000 1.389 22 H HN 0.329 nan 8.280 nan 0.000 0.511 23 F N 1.207 121.269 119.950 0.186 0.000 2.186 23 F HA -0.204 4.323 4.527 0.000 0.000 0.299 23 F C 2.897 178.838 175.800 0.235 0.000 1.090 23 F CA 1.388 59.502 58.000 0.189 0.000 1.307 23 F CB -0.138 38.940 39.000 0.129 0.000 1.019 23 F HN 0.210 nan 8.300 nan 0.000 0.489 24 H N -0.144 118.920 119.070 -0.010 0.000 2.389 24 H HA -0.152 4.404 4.556 0.000 0.000 0.299 24 H C 1.490 176.810 175.328 -0.013 0.000 1.081 24 H CA 1.869 57.885 56.048 -0.053 0.000 1.345 24 H CB -0.221 29.683 29.762 0.237 0.000 1.393 24 H HN 0.253 nan 8.280 nan 0.000 0.520 25 D N -0.257 120.157 120.400 0.024 0.000 2.104 25 D HA -0.168 4.472 4.640 0.000 0.000 0.194 25 D C 2.182 178.471 176.300 -0.019 0.000 0.994 25 D CA 1.540 55.546 54.000 0.010 0.000 0.830 25 D CB -0.628 40.267 40.800 0.159 0.000 0.959 25 D HN 0.549 nan 8.370 nan 0.000 0.452 26 H N 0.157 119.182 119.070 -0.075 0.000 2.290 26 H HA -0.087 4.469 4.556 0.000 0.000 0.298 26 H C 1.793 177.025 175.328 -0.161 0.000 1.087 26 H CA 2.558 58.565 56.048 -0.068 0.000 1.291 26 H CB -0.414 29.352 29.762 0.007 0.000 1.369 26 H HN -0.015 nan 8.280 nan 0.000 0.492 27 T N 0.958 115.258 114.554 -0.423 0.000 2.777 27 T HA -0.119 4.231 4.350 0.000 0.000 0.266 27 T C 2.019 176.493 174.700 -0.377 0.000 1.040 27 T CA 1.163 62.967 62.100 -0.493 0.000 1.141 27 T CB -0.456 68.079 68.868 -0.556 0.000 0.868 27 T HN 0.216 nan 8.240 nan 0.000 0.444 28 L N 0.965 121.937 121.223 -0.418 0.000 2.191 28 L HA 0.088 4.428 4.340 0.000 0.000 0.212 28 L C 2.246 179.040 176.870 -0.127 0.000 1.103 28 L CA 1.524 56.142 54.840 -0.370 0.000 0.769 28 L CB -0.664 41.115 42.059 -0.465 0.000 0.908 28 L HN 0.260 nan 8.230 nan 0.000 0.438 29 M N -1.191 118.378 119.600 -0.052 0.000 2.086 29 M HA -0.230 4.250 4.480 0.000 0.000 0.261 29 M C 2.221 178.536 176.300 0.026 0.000 1.067 29 M CA 2.015 57.355 55.300 0.067 0.000 1.116 29 M CB -0.172 32.439 32.600 0.019 0.000 1.348 29 M HN 0.308 nan 8.290 nan 0.000 0.407 30 I N -0.367 120.144 120.570 -0.098 0.000 2.163 30 I HA -0.292 3.878 4.170 0.000 0.000 0.243 30 I C 2.281 178.352 176.117 -0.076 0.000 1.085 30 I CA 1.134 62.374 61.300 -0.101 0.000 1.347 30 I CB -0.534 37.356 38.000 -0.183 0.000 1.044 30 I HN 0.148 nan 8.210 nan 0.000 0.408 31 V N 0.615 120.448 119.914 -0.136 0.000 2.287 31 V HA -0.311 3.809 4.120 0.000 0.000 0.248 31 V C 2.265 178.287 176.094 -0.119 0.000 1.053 31 V CA 2.086 64.285 62.300 -0.168 0.000 1.027 31 V CB -0.691 30.963 31.823 -0.282 0.000 0.646 31 V HN 0.267 nan 8.190 nan 0.000 0.447 32 F N -1.160 118.745 119.950 -0.074 0.000 2.102 32 F HA -0.208 4.319 4.527 0.000 0.000 0.298 32 F C 2.284 178.059 175.800 -0.041 0.000 1.105 32 F CA 1.210 59.178 58.000 -0.053 0.000 1.239 32 F CB -0.310 38.659 39.000 -0.053 0.000 0.991 32 F HN 0.092 nan 8.300 nan 0.000 0.474 33 L N 0.591 121.918 121.223 0.172 0.000 1.956 33 L HA -0.277 4.063 4.340 0.000 0.000 0.216 33 L C 2.286 179.191 176.870 0.059 0.000 1.073 33 L CA 1.905 56.794 54.840 0.082 0.000 0.762 33 L CB -1.256 40.827 42.059 0.041 0.000 0.889 33 L HN 0.141 nan 8.230 nan 0.000 0.433 34 I N -0.680 119.910 120.570 0.032 0.000 2.208 34 I HA -0.335 3.835 4.170 0.000 0.000 0.245 34 I C 2.543 178.674 176.117 0.023 0.000 1.097 34 I CA 1.556 62.867 61.300 0.018 0.000 1.363 34 I CB -0.438 37.557 38.000 -0.008 0.000 1.051 34 I HN 0.389 nan 8.210 nan 0.000 0.413 35 S N 0.328 116.041 115.700 0.023 0.000 2.387 35 S HA -0.140 4.330 4.470 0.000 0.000 0.226 35 S C 2.098 176.736 174.600 0.062 0.000 1.026 35 S CA 1.066 59.281 58.200 0.025 0.000 0.972 35 S CB -0.644 62.555 63.200 -0.001 0.000 0.814 35 S HN 0.549 nan 8.310 nan 0.000 0.477 36 S N 1.973 117.729 115.700 0.094 0.000 2.414 36 S HA 0.088 4.558 4.470 0.000 0.000 0.227 36 S C 1.792 176.461 174.600 0.115 0.000 1.022 36 S CA 0.689 58.950 58.200 0.103 0.000 0.958 36 S CB -0.799 62.458 63.200 0.095 0.000 0.797 36 S HN 0.371 nan 8.310 nan 0.000 0.493 37 L N 1.903 123.183 121.223 0.095 0.000 2.017 37 L HA 0.013 4.353 4.340 0.000 0.000 0.208 37 L C 2.483 179.435 176.870 0.137 0.000 1.073 37 L CA 1.463 56.376 54.840 0.122 0.000 0.745 37 L CB -0.591 41.515 42.059 0.079 0.000 0.894 37 L HN 0.218 nan 8.230 nan 0.000 0.432 38 V N -0.632 119.326 119.914 0.074 0.000 2.427 38 V HA -0.246 3.874 4.120 0.000 0.000 0.248 38 V C 2.406 178.521 176.094 0.036 0.000 1.051 38 V CA 1.610 63.931 62.300 0.034 0.000 1.048 38 V CB -0.556 31.265 31.823 -0.003 0.000 0.666 38 V HN 0.509 nan 8.190 nan 0.000 0.456 39 L N -0.628 120.631 121.223 0.060 0.000 2.083 39 L HA -0.172 4.168 4.340 0.000 0.000 0.209 39 L C 2.264 179.170 176.870 0.060 0.000 1.083 39 L CA 2.072 56.943 54.840 0.052 0.000 0.752 39 L CB -0.883 41.217 42.059 0.069 0.000 0.899 39 L HN 0.444 nan 8.230 nan 0.000 0.433 40 Y N 0.273 120.577 120.300 0.007 0.000 2.089 40 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 40 Y C 2.366 178.272 175.900 0.009 0.000 1.139 40 Y CA 2.142 60.247 58.100 0.009 0.000 1.123 40 Y CB -0.421 38.046 38.460 0.013 0.000 0.980 40 Y HN 0.202 nan 8.280 nan 0.000 0.493 41 I N -0.158 120.352 120.570 -0.100 0.000 2.264 41 I HA -0.355 3.815 4.170 0.000 0.000 0.248 41 I C 2.402 178.424 176.117 -0.158 0.000 1.111 41 I CA 1.557 62.769 61.300 -0.147 0.000 1.382 41 I CB -0.500 37.502 38.000 0.004 0.000 1.060 41 I HN 0.291 nan 8.210 nan 0.000 0.418 42 I N 0.748 121.254 120.570 -0.107 0.000 2.163 42 I HA -0.321 3.849 4.170 0.000 0.000 0.243 42 I C 2.807 178.855 176.117 -0.115 0.000 1.085 42 I CA 1.996 63.244 61.300 -0.088 0.000 1.347 42 I CB -0.331 37.636 38.000 -0.054 0.000 1.044 42 I HN 0.349 nan 8.210 nan 0.000 0.408 43 S N 0.861 116.470 115.700 -0.152 0.000 2.402 43 S HA -0.175 4.295 4.470 0.000 0.000 0.229 43 S C 1.955 176.437 174.600 -0.198 0.000 1.021 43 S CA 0.790 58.900 58.200 -0.150 0.000 0.974 43 S CB -0.689 62.434 63.200 -0.129 0.000 0.800 43 S HN 0.365 nan 8.310 nan 0.000 0.484 44 L N 1.261 122.292 121.223 -0.319 0.000 2.027 44 L HA 0.087 4.427 4.340 0.000 0.000 0.206 44 L C 2.447 179.237 176.870 -0.133 0.000 1.074 44 L CA 1.764 56.440 54.840 -0.274 0.000 0.745 44 L CB -0.665 41.170 42.059 -0.373 0.000 0.898 44 L HN 0.214 nan 8.230 nan 0.000 0.433 45 M N -0.939 118.595 119.600 -0.109 0.000 2.279 45 M HA -0.130 4.350 4.480 0.000 0.000 0.264 45 M C 1.917 178.189 176.300 -0.047 0.000 1.062 45 M CA 1.468 56.733 55.300 -0.059 0.000 1.099 45 M CB -1.011 31.560 32.600 -0.049 0.000 1.394 45 M HN 0.284 nan 8.290 nan 0.000 0.426 46 L N -0.190 120.999 121.223 -0.057 0.000 2.628 46 L HA 0.069 4.409 4.340 0.000 0.000 0.229 46 L C 1.097 177.946 176.870 -0.035 0.000 1.137 46 L CA 0.189 55.005 54.840 -0.040 0.000 0.909 46 L CB -0.441 41.593 42.059 -0.040 0.000 1.137 46 L HN 0.289 nan 8.230 nan 0.000 0.470 47 T N -4.757 109.772 114.554 -0.041 0.000 3.266 47 T HA 0.169 4.519 4.350 0.000 0.000 0.278 47 T C 0.324 175.014 174.700 -0.018 0.000 1.010 47 T CA -0.283 61.798 62.100 -0.030 0.000 0.909 47 T CB 0.260 69.105 68.868 -0.038 0.000 1.122 47 T HN 0.022 nan 8.240 nan 0.000 0.536 48 T N 0.331 114.878 114.554 -0.012 0.000 2.912 48 T HA 0.432 4.782 4.350 0.000 0.000 0.299 48 T C 0.188 174.889 174.700 0.001 0.000 1.052 48 T CA -0.729 61.369 62.100 -0.003 0.000 0.996 48 T CB 1.478 70.347 68.868 0.001 0.000 1.070 48 T HN -0.164 nan 8.240 nan 0.000 0.465 49 K N 2.730 123.133 120.400 0.004 0.000 2.400 49 K HA 0.272 4.592 4.320 0.000 0.000 0.194 49 K C 0.766 177.372 176.600 0.010 0.000 1.033 49 K CA 0.119 56.410 56.287 0.006 0.000 1.021 49 K CB -0.209 32.294 32.500 0.004 0.000 0.808 49 K HN 0.586 nan 8.250 nan 0.000 0.505 50 L N 1.943 123.174 121.223 0.013 0.000 2.485 50 L HA 0.020 4.360 4.340 0.000 0.000 0.275 50 L C 0.842 177.731 176.870 0.031 0.000 1.207 50 L CA 0.249 55.101 54.840 0.019 0.000 0.855 50 L CB 0.293 42.365 42.059 0.021 0.000 1.114 50 L HN 0.114 nan 8.230 nan 0.000 0.485 51 T N -1.377 113.201 114.554 0.040 0.000 2.883 51 T HA 0.454 4.804 4.350 0.000 0.000 0.296 51 T C -0.909 173.861 174.700 0.116 0.000 1.117 51 T CA -0.762 61.377 62.100 0.065 0.000 1.006 51 T CB 1.787 70.683 68.868 0.046 0.000 1.191 51 T HN 0.773 nan 8.240 nan 0.000 0.508 52 H N 0.703 119.776 119.070 0.005 0.000 3.093 52 H HA 0.353 4.909 4.556 0.000 0.000 0.311 52 H C 0.298 175.632 175.328 0.008 0.000 1.294 52 H CA -0.456 55.596 56.048 0.007 0.000 1.628 52 H CB 0.898 30.665 29.762 0.009 0.000 1.874 52 H HN 0.890 nan 8.280 nan 0.000 0.574 53 T N 0.533 115.221 114.554 0.223 0.000 3.069 53 T HA 0.121 4.471 4.350 0.000 0.000 0.252 53 T C 0.890 175.659 174.700 0.115 0.000 1.053 53 T CA 0.141 62.309 62.100 0.114 0.000 0.964 53 T CB 0.102 69.009 68.868 0.065 0.000 1.005 53 T HN 0.407 nan 8.240 nan 0.000 0.532 54 S N 1.297 117.131 115.700 0.224 0.000 2.624 54 S HA 0.352 4.822 4.470 0.000 0.000 0.263 54 S C 0.193 174.847 174.600 0.091 0.000 1.287 54 S CA -0.617 57.673 58.200 0.151 0.000 0.990 54 S CB 0.156 63.457 63.200 0.167 0.000 0.950 54 S HN 0.239 nan 8.310 nan 0.000 0.561 55 T N 2.571 117.162 114.554 0.061 0.000 2.867 55 T HA 0.171 4.521 4.350 0.000 0.000 0.297 55 T C 0.032 174.740 174.700 0.013 0.000 0.989 55 T CA 0.536 62.651 62.100 0.025 0.000 1.159 55 T CB -0.513 68.370 68.868 0.025 0.000 0.928 55 T HN 0.471 nan 8.240 nan 0.000 0.538 56 M N 3.020 122.595 119.600 -0.040 0.000 2.300 56 M HA 0.309 4.789 4.480 0.000 0.000 0.348 56 M C 0.118 176.403 176.300 -0.025 0.000 1.151 56 M CA -0.771 54.489 55.300 -0.066 0.000 1.046 56 M CB 1.246 33.765 32.600 -0.135 0.000 1.647 56 M HN 0.477 nan 8.290 nan 0.000 0.451 57 D N 1.296 121.685 120.400 -0.019 0.000 2.308 57 D HA 0.411 5.051 4.640 0.000 0.000 0.251 57 D C 0.317 176.597 176.300 -0.033 0.000 1.127 57 D CA 0.111 54.100 54.000 -0.017 0.000 0.876 57 D CB 1.386 42.177 40.800 -0.015 0.000 1.176 57 D HN 0.674 nan 8.370 nan 0.000 0.446 58 A N 3.284 126.091 122.820 -0.021 0.000 1.973 58 A HA 0.006 4.326 4.320 0.000 0.000 0.210 58 A C 1.310 178.855 177.584 -0.066 0.000 1.200 58 A CA 0.128 52.149 52.037 -0.027 0.000 0.707 58 A CB -0.185 18.835 19.000 0.034 0.000 0.862 58 A HN 0.535 nan 8.150 nan 0.000 0.461 59 Q N 1.055 120.828 119.800 -0.044 0.000 2.903 59 Q HA 0.179 4.519 4.340 0.000 0.000 0.243 59 Q C -0.028 175.924 176.000 -0.079 0.000 1.366 59 Q CA 1.176 56.948 55.803 -0.051 0.000 0.898 59 Q CB -0.530 28.193 28.738 -0.025 0.000 1.718 59 Q HN 0.755 nan 8.270 nan 0.000 0.557 60 E N -1.041 119.079 120.200 -0.134 0.000 1.920 60 E HA -0.042 4.308 4.350 0.000 0.000 0.250 60 E C 0.593 177.041 176.600 -0.253 0.000 1.075 60 E CA 0.329 56.639 56.400 -0.151 0.000 1.683 60 E CB -0.673 28.956 29.700 -0.119 0.000 3.768 60 E HN 0.085 nan 8.360 nan 0.000 0.959 61 V N 1.700 121.381 119.914 -0.388 0.000 2.951 61 V HA -0.019 4.101 4.120 0.000 0.000 0.255 61 V C 1.399 176.841 176.094 -1.087 0.000 1.088 61 V CA 1.815 63.689 62.300 -0.710 0.000 1.109 61 V CB -0.091 31.206 31.823 -0.876 0.000 0.724 61 V HN 0.299 nan 8.190 nan 0.000 0.471 62 E N -0.451 119.340 120.200 -0.682 0.000 2.274 62 E HA -0.138 4.212 4.350 0.000 0.000 0.194 62 E C 2.067 178.553 176.600 -0.190 0.000 0.996 62 E CA 1.480 57.639 56.400 -0.401 0.000 0.840 62 E CB -0.116 29.567 29.700 -0.028 0.000 0.772 62 E HN 0.579 nan 8.360 nan 0.000 0.491 63 T N 1.668 116.100 114.554 -0.204 0.000 2.770 63 T HA -0.078 4.272 4.350 0.000 0.000 0.263 63 T C 1.944 176.595 174.700 -0.082 0.000 1.039 63 T CA 0.490 62.531 62.100 -0.097 0.000 1.142 63 T CB 0.035 68.848 68.868 -0.091 0.000 0.868 63 T HN 0.030 nan 8.240 nan 0.000 0.435 64 I N 1.195 121.665 120.570 -0.166 0.000 2.076 64 I HA -0.124 4.046 4.170 0.000 0.000 0.237 64 I C 1.968 178.118 176.117 0.054 0.000 1.059 64 I CA 1.180 62.429 61.300 -0.085 0.000 1.317 64 I CB -1.548 36.365 38.000 -0.144 0.000 1.037 64 I HN 0.596 nan 8.210 nan 0.000 0.398 65 W N 1.024 122.329 121.300 0.007 0.000 3.441 65 W HA 0.286 4.946 4.660 0.000 0.000 0.361 65 W C 1.136 177.659 176.519 0.006 0.000 1.184 65 W CA -0.146 57.203 57.345 0.007 0.000 1.746 65 W CB -1.545 27.919 29.460 0.006 0.000 0.961 65 W HN -0.118 nan 8.180 nan 0.000 0.787 66 T N -0.140 114.555 114.554 0.235 0.000 3.176 66 T HA 0.066 4.416 4.350 0.000 0.000 0.259 66 T C 1.724 176.483 174.700 0.098 0.000 0.978 66 T CA 0.327 62.522 62.100 0.158 0.000 1.050 66 T CB 0.078 69.022 68.868 0.125 0.000 1.136 66 T HN -0.079 nan 8.240 nan 0.000 0.465 67 I N 1.892 122.506 120.570 0.073 0.000 2.315 67 I HA 0.013 4.183 4.170 0.000 0.000 0.248 67 I C 2.162 178.314 176.117 0.058 0.000 1.117 67 I CA 1.071 62.402 61.300 0.052 0.000 1.404 67 I CB -1.148 36.871 38.000 0.031 0.000 1.071 67 I HN 0.211 nan 8.210 nan 0.000 0.419 68 L N 1.029 122.296 121.223 0.074 0.000 1.994 68 L HA -0.115 4.225 4.340 0.000 0.000 0.208 68 L C -0.217 176.693 176.870 0.066 0.000 1.071 68 L CA 2.464 57.347 54.840 0.071 0.000 0.745 68 L CB -2.020 40.092 42.059 0.088 0.000 0.892 68 L HN 0.118 nan 8.230 nan 0.000 0.431 69 P HA -0.159 nan 4.420 nan 0.000 0.216 69 P C 1.459 178.788 177.300 0.048 0.000 1.150 69 P CA 1.757 64.890 63.100 0.056 0.000 0.837 69 P CB -0.058 31.677 31.700 0.059 0.000 0.786 70 A N -0.860 121.992 122.820 0.053 0.000 1.902 70 A HA -0.183 4.137 4.320 0.000 0.000 0.217 70 A C 2.201 179.813 177.584 0.047 0.000 1.181 70 A CA 1.417 53.483 52.037 0.047 0.000 0.623 70 A CB -1.577 17.450 19.000 0.046 0.000 0.818 70 A HN 0.111 nan 8.150 nan 0.000 0.443 71 I N -0.453 120.146 120.570 0.047 0.000 2.202 71 I HA -0.246 3.924 4.170 0.000 0.000 0.242 71 I C 2.275 178.423 176.117 0.052 0.000 1.091 71 I CA 1.322 62.651 61.300 0.048 0.000 1.368 71 I CB -0.286 37.741 38.000 0.045 0.000 1.058 71 I HN 0.297 nan 8.210 nan 0.000 0.410 72 I N 0.486 121.083 120.570 0.045 0.000 2.194 72 I HA -0.340 3.830 4.170 0.000 0.000 0.246 72 I C 2.415 178.557 176.117 0.042 0.000 1.093 72 I CA 1.512 62.834 61.300 0.036 0.000 1.355 72 I CB -0.334 37.677 38.000 0.019 0.000 1.046 72 I HN 0.223 nan 8.210 nan 0.000 0.413 73 L N 0.143 121.394 121.223 0.045 0.000 2.046 73 L HA -0.210 4.130 4.340 0.000 0.000 0.208 73 L C 2.484 179.401 176.870 0.079 0.000 1.077 73 L CA 1.484 56.358 54.840 0.055 0.000 0.747 73 L CB -0.441 41.647 42.059 0.048 0.000 0.896 73 L HN 0.231 nan 8.230 nan 0.000 0.432 74 I N -0.766 119.848 120.570 0.074 0.000 2.493 74 I HA -0.261 3.909 4.170 0.000 0.000 0.254 74 I C 2.070 178.254 176.117 0.112 0.000 1.160 74 I CA 0.691 62.040 61.300 0.082 0.000 1.445 74 I CB -0.100 37.937 38.000 0.063 0.000 1.086 74 I HN 0.196 nan 8.210 nan 0.000 0.433 75 L N 0.057 121.355 121.223 0.125 0.000 2.376 75 L HA -0.039 4.301 4.340 0.000 0.000 0.219 75 L C 2.092 179.157 176.870 0.325 0.000 1.133 75 L CA 1.599 56.554 54.840 0.192 0.000 0.816 75 L CB -0.446 41.713 42.059 0.166 0.000 0.933 75 L HN 0.208 nan 8.230 nan 0.000 0.449 76 I N -1.858 118.855 120.570 0.239 0.000 2.628 76 I HA -0.047 4.123 4.170 0.000 0.000 0.255 76 I C 2.436 178.771 176.117 0.363 0.000 1.119 76 I CA 0.737 62.232 61.300 0.324 0.000 1.448 76 I CB -0.363 37.735 38.000 0.164 0.000 1.133 76 I HN 0.108 nan 8.210 nan 0.000 0.438 77 A N 1.302 124.249 122.820 0.211 0.000 1.902 77 A HA -0.167 4.153 4.320 0.000 0.000 0.217 77 A C 2.153 179.796 177.584 0.098 0.000 1.181 77 A CA 1.404 53.528 52.037 0.145 0.000 0.623 77 A CB -0.620 18.441 19.000 0.102 0.000 0.818 77 A HN 0.238 nan 8.150 nan 0.000 0.443 78 L N 0.309 121.594 121.223 0.103 0.000 1.956 78 L HA -0.127 4.213 4.340 0.000 0.000 0.216 78 L C -0.192 176.682 176.870 0.007 0.000 1.073 78 L CA 2.610 57.484 54.840 0.056 0.000 0.762 78 L CB -1.893 40.201 42.059 0.058 0.000 0.889 78 L HN 0.283 nan 8.230 nan 0.000 0.433 79 P HA -0.119 nan 4.420 nan 0.000 0.220 79 P C 1.890 178.936 177.300 -0.423 0.000 1.148 79 P CA 1.436 64.476 63.100 -0.100 0.000 0.803 79 P CB 0.118 31.846 31.700 0.045 0.000 0.782 80 S N -0.321 115.082 115.700 -0.496 0.000 2.355 80 S HA -0.056 4.414 4.470 0.000 0.000 0.222 80 S C 1.999 176.410 174.600 -0.314 0.000 1.031 80 S CA 0.781 58.543 58.200 -0.730 0.000 0.993 80 S CB -0.857 62.227 63.200 -0.193 0.000 0.859 80 S HN 0.020 nan 8.310 nan 0.000 0.453 81 L N 1.015 122.170 121.223 -0.112 0.000 2.156 81 L HA 0.028 4.368 4.340 0.000 0.000 0.208 81 L C 2.876 179.796 176.870 0.084 0.000 1.095 81 L CA 1.198 56.053 54.840 0.026 0.000 0.770 81 L CB -0.566 41.562 42.059 0.116 0.000 0.914 81 L HN 0.364 nan 8.230 nan 0.000 0.439 82 R N 1.141 121.641 120.500 -0.000 0.000 2.073 82 R HA -0.170 4.170 4.340 0.000 0.000 0.234 82 R C 2.243 178.534 176.300 -0.015 0.000 1.134 82 R CA 1.595 57.702 56.100 0.011 0.000 0.952 82 R CB -0.217 30.063 30.300 -0.033 0.000 0.850 82 R HN 0.295 nan 8.270 nan 0.000 0.433 83 I N 0.944 121.443 120.570 -0.118 0.000 2.315 83 I HA -0.253 3.917 4.170 0.000 0.000 0.248 83 I C 2.362 178.411 176.117 -0.113 0.000 1.117 83 I CA 0.520 61.742 61.300 -0.130 0.000 1.404 83 I CB -0.264 37.601 38.000 -0.225 0.000 1.071 83 I HN 0.254 nan 8.210 nan 0.000 0.419 84 L N 0.435 121.574 121.223 -0.140 0.000 2.017 84 L HA -0.241 4.099 4.340 0.000 0.000 0.208 84 L C 2.361 179.082 176.870 -0.249 0.000 1.073 84 L CA 2.063 56.780 54.840 -0.204 0.000 0.745 84 L CB -0.783 41.114 42.059 -0.270 0.000 0.894 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 Y N -1.530 118.734 120.300 -0.060 0.000 2.373 85 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 85 Y C 2.528 178.402 175.900 -0.043 0.000 1.129 85 Y CA 1.344 59.417 58.100 -0.045 0.000 1.226 85 Y CB -0.223 38.213 38.460 -0.040 0.000 1.000 85 Y HN 0.193 nan 8.280 nan 0.000 0.549 86 M N -0.939 118.696 119.600 0.058 0.000 2.175 86 M HA -0.250 4.230 4.480 0.000 0.000 0.264 86 M C 1.911 178.204 176.300 -0.011 0.000 1.063 86 M CA 1.629 56.941 55.300 0.020 0.000 1.119 86 M CB -0.120 32.477 32.600 -0.005 0.000 1.377 86 M HN 0.312 nan 8.290 nan 0.000 0.415 87 M N -0.974 118.600 119.600 -0.043 0.000 2.460 87 M HA -0.183 4.297 4.480 0.000 0.000 0.263 87 M C 0.862 177.133 176.300 -0.050 0.000 1.071 87 M CA 1.209 56.477 55.300 -0.054 0.000 1.096 87 M CB -0.332 32.222 32.600 -0.077 0.000 1.408 87 M HN 0.139 nan 8.290 nan 0.000 0.463 88 D N 0.181 120.553 120.400 -0.046 0.000 2.360 88 D HA 0.034 4.674 4.640 0.000 0.000 0.210 88 D C -0.025 176.281 176.300 0.009 0.000 1.047 88 D CA 0.060 54.042 54.000 -0.031 0.000 0.854 88 D CB 0.422 41.187 40.800 -0.057 0.000 0.936 88 D HN 0.220 nan 8.370 nan 0.000 0.514 89 E N 0.353 120.564 120.200 0.018 0.000 2.481 89 E HA 0.022 4.372 4.350 0.000 0.000 0.263 89 E C 0.093 176.697 176.600 0.007 0.000 0.992 89 E CA 0.075 56.488 56.400 0.021 0.000 0.938 89 E CB 0.923 30.632 29.700 0.016 0.000 0.933 89 E HN 0.286 nan 8.360 nan 0.000 0.453 90 I N 3.525 124.100 120.570 0.009 0.000 2.556 90 I HA -0.089 4.081 4.170 0.000 0.000 0.284 90 I C 1.429 177.545 176.117 -0.002 0.000 1.114 90 I CA 0.569 61.870 61.300 0.001 0.000 1.418 90 I CB 0.171 38.173 38.000 0.003 0.000 1.394 90 I HN 0.630 nan 8.210 nan 0.000 0.552 91 N N 4.424 123.120 118.700 -0.006 0.000 2.266 91 N HA 0.031 4.771 4.740 0.000 0.000 0.217 91 N C -0.469 175.037 175.510 -0.006 0.000 1.211 91 N CA -0.380 52.666 53.050 -0.007 0.000 0.881 91 N CB 0.447 38.926 38.487 -0.012 0.000 1.153 91 N HN 0.556 nan 8.380 nan 0.000 0.489 92 N N 2.702 121.398 118.700 -0.007 0.000 2.422 92 N HA -0.059 4.681 4.740 0.000 0.000 0.289 92 N C -2.678 172.830 175.510 -0.004 0.000 1.385 92 N CA 0.468 53.515 53.050 -0.004 0.000 0.639 92 N CB -0.317 38.171 38.487 0.001 0.000 0.914 92 N HN 0.443 nan 8.380 nan 0.000 0.516 93 P HA 0.215 nan 4.420 nan 0.000 0.277 93 P C 0.195 177.498 177.300 0.005 0.000 1.240 93 P CA -0.272 62.822 63.100 -0.010 0.000 0.798 93 P CB 0.915 32.600 31.700 -0.024 0.000 0.979 94 S N 0.228 115.937 115.700 0.014 0.000 2.503 94 S HA 0.140 4.610 4.470 0.000 0.000 0.217 94 S C 0.607 175.249 174.600 0.070 0.000 0.999 94 S CA 0.175 58.403 58.200 0.047 0.000 0.914 94 S CB -0.312 62.918 63.200 0.050 0.000 0.782 94 S HN 0.460 nan 8.310 nan 0.000 0.520 95 L N 0.672 121.915 121.223 0.033 0.000 2.466 95 L HA 0.574 4.914 4.340 0.000 0.000 0.258 95 L C -1.507 175.356 176.870 -0.012 0.000 0.973 95 L CA 0.045 54.912 54.840 0.045 0.000 0.826 95 L CB 2.109 44.204 42.059 0.060 0.000 1.372 95 L HN -0.208 nan 8.230 nan 0.000 0.409 96 T N 3.264 117.803 114.554 -0.024 0.000 2.812 96 T HA 0.761 5.111 4.350 0.000 0.000 0.282 96 T C -1.188 173.452 174.700 -0.101 0.000 0.990 96 T CA -0.370 61.686 62.100 -0.073 0.000 0.960 96 T CB 1.504 70.323 68.868 -0.081 0.000 0.948 96 T HN 0.409 nan 8.240 nan 0.000 0.438 97 V N 3.909 123.710 119.914 -0.188 0.000 2.656 97 V HA 0.541 4.661 4.120 0.000 0.000 0.307 97 V C -0.293 175.620 176.094 -0.302 0.000 1.051 97 V CA -1.030 61.073 62.300 -0.330 0.000 0.893 97 V CB 2.204 33.712 31.823 -0.524 0.000 0.999 97 V HN 0.710 nan 8.190 nan 0.000 0.426 98 K N 1.360 121.595 120.400 -0.275 0.000 2.203 98 K HA 0.756 5.076 4.320 0.000 0.000 0.251 98 K C -0.664 175.750 176.600 -0.310 0.000 0.944 98 K CA -0.511 55.619 56.287 -0.262 0.000 0.829 98 K CB 2.099 34.493 32.500 -0.176 0.000 1.125 98 K HN 0.715 nan 8.250 nan 0.000 0.430 99 T N 2.337 116.646 114.554 -0.409 0.000 2.921 99 T HA 0.486 4.836 4.350 0.000 0.000 0.297 99 T C -1.290 173.198 174.700 -0.352 0.000 1.013 99 T CA -0.839 60.934 62.100 -0.545 0.000 0.990 99 T CB 0.624 68.973 68.868 -0.865 0.000 1.023 99 T HN 0.311 nan 8.240 nan 0.000 0.447 100 M N 3.682 123.094 119.600 -0.314 0.000 2.227 100 M HA 0.436 4.916 4.480 0.000 0.000 0.335 100 M C 0.737 176.723 176.300 -0.524 0.000 1.053 100 M CA -0.660 54.429 55.300 -0.353 0.000 0.973 100 M CB 0.996 33.372 32.600 -0.373 0.000 1.623 100 M HN 0.781 nan 8.290 nan 0.000 0.434 101 G N 3.085 111.552 108.800 -0.555 0.000 2.444 101 G HA2 0.531 4.491 3.960 0.000 0.000 0.268 101 G HA3 0.531 4.491 3.960 0.000 0.000 0.268 101 G C -0.570 173.437 174.900 -1.487 0.000 1.203 101 G CA -0.152 44.252 45.100 -1.161 0.000 0.835 101 G HN 0.763 nan 8.290 nan 0.000 0.543 102 H N 0.228 118.403 119.070 -1.493 0.000 2.980 102 H HA 0.273 4.829 4.556 0.000 0.000 0.367 102 H C -0.741 173.946 175.328 -1.069 0.000 1.206 102 H CA -0.593 54.779 56.048 -1.127 0.000 1.126 102 H CB 1.929 30.835 29.762 -1.426 0.000 1.838 102 H HN 0.430 nan 8.280 nan 0.000 0.552 103 Q N 1.372 120.783 119.800 -0.648 0.000 2.406 103 Q HA 0.137 4.477 4.340 0.000 0.000 0.242 103 Q C -0.808 174.726 176.000 -0.777 0.000 1.036 103 Q CA -0.119 54.944 55.803 -1.233 0.000 0.904 103 Q CB 0.980 28.821 28.738 -1.495 0.000 1.244 103 Q HN 0.353 nan 8.270 nan 0.000 0.478 104 W N 5.358 126.743 121.300 0.142 0.000 2.533 104 W HA 0.234 4.894 4.660 0.000 0.000 0.291 104 W C -0.928 175.568 176.519 -0.038 0.000 1.013 104 W CA -0.635 56.708 57.345 -0.003 0.000 1.436 104 W CB 0.531 30.079 29.460 0.147 0.000 1.291 104 W HN 0.563 nan 8.180 nan 0.000 0.396 105 Y N -0.422 119.671 120.300 -0.345 0.000 2.814 105 Y HA 0.625 5.175 4.550 0.000 0.000 0.348 105 Y C -1.932 173.644 175.900 -0.540 0.000 1.245 105 Y CA -2.425 55.402 58.100 -0.456 0.000 1.086 105 Y CB 0.582 38.488 38.460 -0.923 0.000 1.373 105 Y HN 0.043 nan 8.280 nan 0.000 0.451 106 W N 1.704 123.010 121.300 0.010 0.000 2.627 106 W HA 0.746 5.406 4.660 0.000 0.000 0.339 106 W C -0.510 175.996 176.519 -0.022 0.000 1.058 106 W CA -0.606 56.649 57.345 -0.150 0.000 1.223 106 W CB 2.294 31.714 29.460 -0.067 0.000 1.389 106 W HN 0.709 nan 8.180 nan 0.000 0.541 107 S N 1.255 116.943 115.700 -0.019 0.000 2.536 107 S HA 0.727 5.197 4.470 0.000 0.000 0.298 107 S C -1.498 172.778 174.600 -0.540 0.000 1.083 107 S CA -0.721 57.467 58.200 -0.021 0.000 0.995 107 S CB 1.157 64.502 63.200 0.242 0.000 1.058 107 S HN 0.383 nan 8.310 nan 0.000 0.488 108 Y N 0.282 120.434 120.300 -0.247 0.000 2.485 108 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 108 Y C 0.048 175.822 175.900 -0.210 0.000 0.998 108 Y CA -0.802 57.103 58.100 -0.324 0.000 1.059 108 Y CB 2.117 40.312 38.460 -0.441 0.000 1.234 108 Y HN 0.710 nan 8.280 nan 0.000 0.461 109 E N 2.249 122.452 120.200 0.003 0.000 2.265 109 E HA 0.292 4.642 4.350 0.000 0.000 0.262 109 E C -1.920 174.747 176.600 0.111 0.000 0.889 109 E CA -0.716 55.747 56.400 0.105 0.000 0.789 109 E CB 1.616 31.331 29.700 0.024 0.000 1.221 109 E HN 0.562 nan 8.360 nan 0.000 0.414 110 Y N 1.528 121.920 120.300 0.153 0.000 2.721 110 Y HA 0.192 4.742 4.550 0.000 0.000 0.328 110 Y C 0.856 176.826 175.900 0.118 0.000 1.003 110 Y CA -0.684 57.525 58.100 0.182 0.000 1.275 110 Y CB 1.274 39.927 38.460 0.323 0.000 1.097 110 Y HN 0.482 nan 8.280 nan 0.000 0.514 111 T N -3.204 111.447 114.554 0.161 0.000 3.293 111 T HA 0.103 4.453 4.350 0.000 0.000 0.276 111 T C 0.610 175.299 174.700 -0.019 0.000 1.003 111 T CA -0.388 61.762 62.100 0.083 0.000 0.916 111 T CB 0.018 68.919 68.868 0.055 0.000 1.134 111 T HN 0.364 nan 8.240 nan 0.000 0.530 112 D N 1.207 121.539 120.400 -0.114 0.000 2.097 112 D HA -0.018 4.622 4.640 0.000 0.000 0.195 112 D C 0.853 176.871 176.300 -0.471 0.000 0.989 112 D CA 1.650 55.403 54.000 -0.411 0.000 0.827 112 D CB 0.142 40.466 40.800 -0.794 0.000 0.966 112 D HN 0.614 nan 8.370 nan 0.000 0.456 113 Y N 0.136 120.489 120.300 0.089 0.000 2.891 113 Y HA 0.231 4.781 4.550 0.000 0.000 0.228 113 Y C 1.229 177.158 175.900 0.049 0.000 1.000 113 Y CA -0.493 57.644 58.100 0.061 0.000 1.491 113 Y CB -0.241 38.253 38.460 0.057 0.000 1.394 113 Y HN -0.320 nan 8.280 nan 0.000 0.477 114 E N 1.304 121.661 120.200 0.262 0.000 2.312 114 E HA 0.133 4.483 4.350 0.000 0.000 0.259 114 E C -1.119 175.549 176.600 0.114 0.000 1.122 114 E CA -0.234 56.249 56.400 0.138 0.000 0.922 114 E CB 0.660 30.415 29.700 0.092 0.000 1.109 114 E HN 0.192 nan 8.360 nan 0.000 0.442 115 D N 1.008 121.457 120.400 0.082 0.000 2.639 115 D HA 0.180 4.820 4.640 0.000 0.000 0.233 115 D C -0.821 175.537 176.300 0.096 0.000 1.161 115 D CA -0.296 53.755 54.000 0.083 0.000 1.003 115 D CB -0.182 40.654 40.800 0.060 0.000 1.034 115 D HN 0.007 nan 8.370 nan 0.000 0.514 116 L N 1.910 123.214 121.223 0.136 0.000 2.289 116 L HA 0.665 5.005 4.340 0.000 0.000 0.285 116 L C -0.365 176.669 176.870 0.273 0.000 1.049 116 L CA -0.267 54.668 54.840 0.158 0.000 0.804 116 L CB 0.982 43.096 42.059 0.091 0.000 1.195 116 L HN 0.195 nan 8.230 nan 0.000 0.428 117 S N 4.319 120.194 115.700 0.293 0.000 2.537 117 S HA 0.872 5.342 4.470 0.000 0.000 0.271 117 S C -0.990 173.847 174.600 0.395 0.000 1.148 117 S CA -0.664 57.705 58.200 0.283 0.000 0.868 117 S CB 1.012 64.307 63.200 0.159 0.000 1.115 117 S HN 0.944 nan 8.310 nan 0.000 0.461 118 F N -0.949 119.178 119.950 0.295 0.000 2.741 118 F HA 0.751 5.278 4.527 0.000 0.000 0.311 118 F C -1.455 174.555 175.800 0.350 0.000 1.149 118 F CA -1.034 57.130 58.000 0.274 0.000 0.930 118 F CB 0.288 39.449 39.000 0.269 0.000 1.312 118 F HN 0.422 nan 8.300 nan 0.000 0.450 119 D N 0.806 121.488 120.400 0.470 0.000 2.253 119 D HA 0.449 5.089 4.640 0.000 0.000 0.249 119 D C -0.976 175.671 176.300 0.580 0.000 1.049 119 D CA -0.207 54.023 54.000 0.382 0.000 0.929 119 D CB 1.904 42.776 40.800 0.120 0.000 1.176 119 D HN 0.587 nan 8.370 nan 0.000 0.437 120 S N 1.212 117.237 115.700 0.542 0.000 2.774 120 S HA 0.399 4.869 4.470 0.000 0.000 0.297 120 S C -1.560 173.294 174.600 0.424 0.000 1.143 120 S CA -0.586 57.977 58.200 0.603 0.000 1.090 120 S CB -0.171 63.523 63.200 0.825 0.000 1.019 120 S HN 0.248 nan 8.310 nan 0.000 0.482 121 Y N 2.704 123.214 120.300 0.349 0.000 2.446 121 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 121 Y C 0.545 176.607 175.900 0.271 0.000 1.055 121 Y CA -0.925 57.351 58.100 0.293 0.000 1.101 121 Y CB 1.591 40.149 38.460 0.162 0.000 1.221 121 Y HN 0.585 nan 8.280 nan 0.000 0.460 122 M N 3.862 123.733 119.600 0.451 0.000 2.245 122 M HA 0.205 4.685 4.480 0.000 0.000 0.344 122 M C -0.937 175.520 176.300 0.262 0.000 1.170 122 M CA -0.204 55.299 55.300 0.339 0.000 1.135 122 M CB 0.252 33.052 32.600 0.333 0.000 1.574 122 M HN 0.441 nan 8.290 nan 0.000 0.452 123 I N 7.283 127.974 120.570 0.203 0.000 2.436 123 I HA 0.217 4.387 4.170 0.000 0.000 0.289 123 I C -1.979 174.194 176.117 0.094 0.000 1.083 123 I CA -2.028 59.353 61.300 0.136 0.000 1.372 123 I CB 0.048 38.119 38.000 0.119 0.000 1.408 123 I HN 0.505 nan 8.210 nan 0.000 0.516 124 P HA 0.025 nan 4.420 nan 0.000 0.266 124 P C 1.039 178.340 177.300 0.002 0.000 1.193 124 P CA 0.273 63.376 63.100 0.005 0.000 0.770 124 P CB 0.535 32.230 31.700 -0.009 0.000 0.836 125 T N 0.568 115.106 114.554 -0.026 0.000 2.720 125 T HA -0.176 4.174 4.350 0.000 0.000 0.268 125 T C 1.764 176.459 174.700 -0.010 0.000 1.037 125 T CA 2.145 64.237 62.100 -0.014 0.000 1.144 125 T CB -0.668 68.180 68.868 -0.032 0.000 0.864 125 T HN 0.606 nan 8.240 nan 0.000 0.444 126 S N 1.355 117.043 115.700 -0.019 0.000 2.474 126 S HA -0.022 4.448 4.470 0.000 0.000 0.235 126 S C 1.461 176.059 174.600 -0.004 0.000 0.997 126 S CA 0.674 58.866 58.200 -0.013 0.000 0.949 126 S CB -0.277 62.911 63.200 -0.019 0.000 0.766 126 S HN 0.593 nan 8.310 nan 0.000 0.517 127 E N 0.567 120.768 120.200 0.002 0.000 2.465 127 E HA 0.316 4.666 4.350 0.000 0.000 0.195 127 E C -0.450 176.162 176.600 0.021 0.000 1.028 127 E CA -0.305 56.101 56.400 0.010 0.000 0.899 127 E CB 0.238 29.945 29.700 0.012 0.000 1.032 127 E HN 0.534 nan 8.360 nan 0.000 0.468 128 L N 1.955 123.191 121.223 0.021 0.000 2.426 128 L HA 0.152 4.492 4.340 0.000 0.000 0.271 128 L C 0.568 177.452 176.870 0.023 0.000 1.169 128 L CA 0.111 54.968 54.840 0.029 0.000 0.836 128 L CB 0.507 42.582 42.059 0.027 0.000 1.112 128 L HN -0.103 nan 8.230 nan 0.000 0.465 129 K N 3.226 123.643 120.400 0.028 0.000 2.144 129 K HA 0.339 4.659 4.320 0.000 0.000 0.270 129 K C -2.305 174.306 176.600 0.019 0.000 1.005 129 K CA -1.841 54.459 56.287 0.022 0.000 0.932 129 K CB 0.531 33.046 32.500 0.025 0.000 1.021 129 K HN 0.258 nan 8.250 nan 0.000 0.462 130 P HA -0.145 nan 4.420 nan 0.000 0.257 130 P C 0.580 177.886 177.300 0.010 0.000 1.162 130 P CA 1.346 64.452 63.100 0.010 0.000 0.762 130 P CB 0.213 31.917 31.700 0.008 0.000 0.753 131 G N 2.057 110.861 108.800 0.007 0.000 2.217 131 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 131 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 131 G C 0.100 175.004 174.900 0.007 0.000 0.990 131 G CA -0.374 44.730 45.100 0.005 0.000 0.627 131 G HN 0.541 nan 8.290 nan 0.000 0.522 132 E N 0.115 120.324 120.200 0.016 0.000 2.343 132 E HA 0.510 4.860 4.350 0.000 0.000 0.269 132 E C 0.384 176.990 176.600 0.009 0.000 1.047 132 E CA -0.562 55.853 56.400 0.025 0.000 0.874 132 E CB 0.945 30.673 29.700 0.046 0.000 1.033 132 E HN 0.324 nan 8.360 nan 0.000 0.409 133 L N 3.083 124.302 121.223 -0.008 0.000 2.313 133 L HA 0.228 4.568 4.340 0.000 0.000 0.282 133 L C 0.826 177.696 176.870 0.000 0.000 1.092 133 L CA -0.140 54.674 54.840 -0.043 0.000 0.831 133 L CB 0.243 42.205 42.059 -0.162 0.000 1.159 133 L HN 0.325 nan 8.230 nan 0.000 0.442 134 R N 4.194 124.697 120.500 0.006 0.000 2.522 134 R HA 0.131 4.471 4.340 0.000 0.000 0.284 134 R C 0.695 177.032 176.300 0.061 0.000 1.032 134 R CA 0.109 56.230 56.100 0.034 0.000 1.049 134 R CB 0.236 30.552 30.300 0.027 0.000 0.956 134 R HN 0.776 nan 8.270 nan 0.000 0.422 135 L N 2.678 123.967 121.223 0.110 0.000 5.060 135 L HA -0.344 3.996 4.340 0.000 0.000 0.408 135 L C 0.714 177.690 176.870 0.178 0.000 0.917 135 L CA 0.758 55.710 54.840 0.187 0.000 1.627 135 L CB -1.268 40.917 42.059 0.210 0.000 1.732 135 L HN 0.716 nan 8.230 nan 0.000 0.611 136 L N -0.883 120.422 121.223 0.135 0.000 2.575 136 L HA 0.208 4.548 4.340 0.000 0.000 0.228 136 L C 1.183 178.249 176.870 0.327 0.000 1.075 136 L CA 0.038 54.990 54.840 0.186 0.000 0.867 136 L CB 0.178 42.232 42.059 -0.009 0.000 1.097 136 L HN 0.118 nan 8.230 nan 0.000 0.485 137 E N 1.719 122.075 120.200 0.260 0.000 2.366 137 E HA 0.302 4.652 4.350 0.000 0.000 0.266 137 E C -0.364 176.380 176.600 0.240 0.000 1.051 137 E CA -0.045 56.519 56.400 0.272 0.000 0.884 137 E CB 2.158 31.973 29.700 0.192 0.000 1.006 137 E HN -0.057 nan 8.360 nan 0.000 0.417 138 V N -0.997 119.049 119.914 0.220 0.000 2.864 138 V HA 0.256 4.376 4.120 0.000 0.000 0.314 138 V C 0.788 177.008 176.094 0.210 0.000 1.073 138 V CA -0.829 61.620 62.300 0.248 0.000 0.956 138 V CB 1.842 33.837 31.823 0.287 0.000 1.023 138 V HN 0.556 nan 8.190 nan 0.000 0.435 139 D N 2.222 122.765 120.400 0.239 0.000 2.097 139 D HA -0.123 4.517 4.640 0.000 0.000 0.195 139 D C 0.307 176.714 176.300 0.178 0.000 0.989 139 D CA 1.378 55.492 54.000 0.190 0.000 0.827 139 D CB -0.512 40.403 40.800 0.191 0.000 0.966 139 D HN 0.586 nan 8.370 nan 0.000 0.456 140 N N 0.716 119.569 118.700 0.254 0.000 2.446 140 N HA 0.283 5.023 4.740 0.000 0.000 0.265 140 N C -0.396 175.283 175.510 0.283 0.000 0.975 140 N CA -0.430 52.756 53.050 0.227 0.000 0.928 140 N CB 1.740 40.405 38.487 0.297 0.000 1.160 140 N HN 0.132 nan 8.380 nan 0.000 0.495 141 R N 0.189 120.763 120.500 0.124 0.000 2.577 141 R HA 0.439 4.779 4.340 0.000 0.000 0.269 141 R C -0.072 176.257 176.300 0.048 0.000 1.084 141 R CA -0.703 55.422 56.100 0.042 0.000 1.163 141 R CB 0.891 31.136 30.300 -0.092 0.000 1.100 141 R HN 0.173 nan 8.270 nan 0.000 0.547 142 V N 2.993 122.866 119.914 -0.068 0.000 2.299 142 V HA 0.094 4.214 4.120 0.000 0.000 0.255 142 V C 0.080 176.105 176.094 -0.115 0.000 1.100 142 V CA -0.484 61.779 62.300 -0.060 0.000 0.938 142 V CB 0.624 32.285 31.823 -0.271 0.000 1.139 142 V HN 0.425 nan 8.190 nan 0.000 0.490 143 V N 7.019 126.697 119.914 -0.394 0.000 2.572 143 V HA 0.342 4.462 4.120 0.000 0.000 0.291 143 V C 0.124 176.204 176.094 -0.023 0.000 1.039 143 V CA 0.221 62.190 62.300 -0.552 0.000 1.055 143 V CB 0.831 31.692 31.823 -1.604 0.000 0.969 143 V HN 0.624 nan 8.190 nan 0.000 0.482 144 L N 6.507 127.715 121.223 -0.025 0.000 2.424 144 L HA 0.556 4.896 4.340 0.000 0.000 0.258 144 L C -2.674 174.066 176.870 -0.216 0.000 0.995 144 L CA -1.858 52.888 54.840 -0.157 0.000 0.821 144 L CB 3.280 45.285 42.059 -0.090 0.000 1.383 144 L HN 0.374 nan 8.230 nan 0.000 0.410 145 P HA 0.180 nan 4.420 nan 0.000 0.286 145 P C -0.893 176.347 177.300 -0.101 0.000 1.269 145 P CA -0.508 62.472 63.100 -0.199 0.000 0.787 145 P CB 1.046 32.588 31.700 -0.263 0.000 0.920 146 M N 0.679 120.263 119.600 -0.028 0.000 2.198 146 M HA 0.221 4.701 4.480 0.000 0.000 0.315 146 M C 0.305 176.595 176.300 -0.016 0.000 1.134 146 M CA 0.298 55.590 55.300 -0.015 0.000 1.171 146 M CB -0.198 32.410 32.600 0.014 0.000 1.413 146 M HN 0.373 nan 8.290 nan 0.000 0.467 147 E N -0.687 119.501 120.200 -0.021 0.000 2.660 147 E HA -0.198 4.152 4.350 0.000 0.000 0.260 147 E C -1.094 175.496 176.600 -0.017 0.000 1.122 147 E CA 0.816 57.206 56.400 -0.016 0.000 0.755 147 E CB -1.565 28.135 29.700 0.000 0.000 1.345 147 E HN 0.700 nan 8.360 nan 0.000 0.421 148 M N -0.220 119.360 119.600 -0.033 0.000 2.518 148 M HA 0.246 4.726 4.480 0.000 0.000 0.300 148 M C -0.132 176.144 176.300 -0.041 0.000 1.175 148 M CA -0.644 54.637 55.300 -0.032 0.000 0.890 148 M CB 2.198 34.774 32.600 -0.040 0.000 1.710 148 M HN -0.212 nan 8.290 nan 0.000 0.453 149 T N 3.729 118.265 114.554 -0.029 0.000 2.743 149 T HA 0.461 4.811 4.350 0.000 0.000 0.290 149 T C -0.119 174.559 174.700 -0.037 0.000 0.908 149 T CA 0.053 62.134 62.100 -0.031 0.000 1.092 149 T CB -0.602 68.254 68.868 -0.021 0.000 0.882 149 T HN 0.345 nan 8.240 nan 0.000 0.531 150 I N 2.933 123.474 120.570 -0.050 0.000 2.460 150 I HA 0.442 4.612 4.170 0.000 0.000 0.298 150 I C 0.593 176.672 176.117 -0.063 0.000 0.989 150 I CA -0.966 60.298 61.300 -0.060 0.000 1.173 150 I CB 1.617 39.570 38.000 -0.078 0.000 1.338 150 I HN 0.322 nan 8.210 nan 0.000 0.456 151 R N 6.831 127.288 120.500 -0.072 0.000 2.229 151 R HA 0.471 4.811 4.340 0.000 0.000 0.332 151 R C -1.165 175.058 176.300 -0.129 0.000 0.989 151 R CA -0.597 55.453 56.100 -0.084 0.000 0.842 151 R CB 0.813 31.070 30.300 -0.072 0.000 1.119 151 R HN 0.546 nan 8.270 nan 0.000 0.456 152 M N 6.262 125.770 119.600 -0.152 0.000 2.180 152 M HA 0.332 4.812 4.480 0.000 0.000 0.350 152 M C -0.787 175.365 176.300 -0.247 0.000 1.125 152 M CA -0.630 54.516 55.300 -0.257 0.000 1.031 152 M CB 1.528 33.926 32.600 -0.337 0.000 1.623 152 M HN 0.537 nan 8.290 nan 0.000 0.451 153 L N 4.012 125.071 121.223 -0.273 0.000 2.307 153 L HA 0.701 5.041 4.340 0.000 0.000 0.284 153 L C -0.653 176.049 176.870 -0.280 0.000 1.023 153 L CA -0.890 53.819 54.840 -0.218 0.000 0.810 153 L CB 1.854 43.812 42.059 -0.168 0.000 1.231 153 L HN 0.349 nan 8.230 nan 0.000 0.423 154 V N 1.825 121.610 119.914 -0.215 0.000 2.656 154 V HA 0.735 4.855 4.120 0.000 0.000 0.307 154 V C -0.217 175.813 176.094 -0.106 0.000 1.051 154 V CA -0.361 61.820 62.300 -0.198 0.000 0.893 154 V CB 1.805 33.540 31.823 -0.147 0.000 0.999 154 V HN 0.863 nan 8.190 nan 0.000 0.426 155 S N 2.124 117.767 115.700 -0.095 0.000 2.757 155 S HA 0.832 5.302 4.470 0.000 0.000 0.285 155 S C -1.118 173.427 174.600 -0.092 0.000 1.196 155 S CA 0.101 58.255 58.200 -0.075 0.000 0.856 155 S CB 2.027 65.170 63.200 -0.096 0.000 1.212 155 S HN 1.184 nan 8.310 nan 0.000 0.516 156 S N -0.484 115.146 115.700 -0.117 0.000 2.588 156 S HA 0.564 5.034 4.470 0.000 0.000 0.275 156 S C -0.886 173.590 174.600 -0.207 0.000 1.130 156 S CA -0.434 57.654 58.200 -0.187 0.000 0.855 156 S CB 1.739 64.924 63.200 -0.025 0.000 1.116 156 S HN 0.702 nan 8.310 nan 0.000 0.472 157 E N 0.815 120.831 120.200 -0.306 0.000 2.538 157 E HA 0.162 4.512 4.350 0.000 0.000 0.207 157 E C -0.523 176.015 176.600 -0.103 0.000 1.002 157 E CA 0.202 56.498 56.400 -0.172 0.000 0.952 157 E CB 0.502 30.135 29.700 -0.112 0.000 1.031 157 E HN 0.757 nan 8.360 nan 0.000 0.476 158 D N -0.863 119.472 120.400 -0.109 0.000 2.640 158 D HA 0.011 4.651 4.640 0.000 0.000 0.120 158 D C 0.718 176.963 176.300 -0.092 0.000 1.354 158 D CA -0.171 53.778 54.000 -0.085 0.000 1.528 158 D CB -0.153 40.586 40.800 -0.100 0.000 1.963 158 D HN -0.074 nan 8.370 nan 0.000 0.191 159 V N -0.548 119.287 119.914 -0.131 0.000 3.610 159 V HA 0.529 4.649 4.120 0.000 0.000 0.285 159 V C 0.381 176.302 176.094 -0.288 0.000 1.012 159 V CA -1.108 61.068 62.300 -0.206 0.000 0.975 159 V CB 0.037 31.712 31.823 -0.247 0.000 1.247 159 V HN 0.343 nan 8.190 nan 0.000 0.424 160 L N 1.677 122.718 121.223 -0.303 0.000 2.417 160 L HA 0.521 4.861 4.340 0.000 0.000 0.268 160 L C 0.284 176.854 176.870 -0.500 0.000 1.158 160 L CA -0.021 54.669 54.840 -0.249 0.000 0.819 160 L CB 0.181 42.155 42.059 -0.140 0.000 1.112 160 L HN 0.753 nan 8.230 nan 0.000 0.458 161 H N 0.490 119.554 119.070 -0.010 0.000 2.960 161 H HA 0.491 5.047 4.556 0.000 0.000 0.338 161 H C -1.222 174.241 175.328 0.224 0.000 1.261 161 H CA -0.739 55.347 56.048 0.063 0.000 1.136 161 H CB 2.281 31.957 29.762 -0.142 0.000 1.875 161 H HN 0.446 nan 8.280 nan 0.000 0.550 162 S N 0.281 116.307 115.700 0.543 0.000 2.614 162 S HA 0.195 4.665 4.470 0.000 0.000 0.275 162 S C -1.878 173.029 174.600 0.512 0.000 1.161 162 S CA -0.661 57.799 58.200 0.433 0.000 0.969 162 S CB 0.711 64.059 63.200 0.247 0.000 1.059 162 S HN 0.484 nan 8.310 nan 0.000 0.482 163 W N 5.412 126.783 121.300 0.118 0.000 2.358 163 W HA 0.666 5.326 4.660 0.000 0.000 0.307 163 W C -0.224 176.218 176.519 -0.128 0.000 1.203 163 W CA 0.007 57.205 57.345 -0.245 0.000 1.279 163 W CB 0.690 29.887 29.460 -0.439 0.000 1.264 163 W HN 0.811 nan 8.180 nan 0.000 0.474 164 A N 4.401 126.956 122.820 -0.442 0.000 2.414 164 A HA 0.819 5.139 4.320 0.000 0.000 0.306 164 A C -1.830 175.443 177.584 -0.518 0.000 1.054 164 A CA -0.732 51.101 52.037 -0.340 0.000 0.724 164 A CB 1.857 20.785 19.000 -0.121 0.000 1.267 164 A HN 0.375 nan 8.150 nan 0.000 0.418 165 V N 4.007 123.695 119.914 -0.377 0.000 2.516 165 V HA 0.238 4.358 4.120 0.000 0.000 0.271 165 V C -2.073 173.934 176.094 -0.145 0.000 0.992 165 V CA -0.801 61.320 62.300 -0.298 0.000 0.857 165 V CB 1.458 33.057 31.823 -0.372 0.000 1.047 165 V HN 0.753 nan 8.190 nan 0.000 0.455 166 P HA -0.155 nan 4.420 nan 0.000 0.216 166 P C 1.716 178.994 177.300 -0.037 0.000 1.157 166 P CA 1.776 64.859 63.100 -0.029 0.000 0.880 166 P CB 0.219 31.928 31.700 0.016 0.000 0.791 167 S N -0.954 114.739 115.700 -0.011 0.000 2.440 167 S HA -0.106 4.364 4.470 0.000 0.000 0.238 167 S C 1.668 176.193 174.600 -0.125 0.000 1.010 167 S CA 1.058 59.244 58.200 -0.022 0.000 0.972 167 S CB -0.928 62.321 63.200 0.081 0.000 0.774 167 S HN 0.154 nan 8.310 nan 0.000 0.501 168 L N 0.322 121.460 121.223 -0.142 0.000 2.616 168 L HA 0.318 4.658 4.340 0.000 0.000 0.229 168 L C 1.358 178.154 176.870 -0.123 0.000 1.110 168 L CA 0.179 54.924 54.840 -0.159 0.000 0.884 168 L CB -0.032 41.930 42.059 -0.161 0.000 1.115 168 L HN 0.460 nan 8.230 nan 0.000 0.481 169 G N 1.416 110.145 108.800 -0.119 0.000 2.256 169 G HA2 -0.250 3.710 3.960 0.000 0.000 0.272 169 G HA3 -0.250 3.710 3.960 0.000 0.000 0.272 169 G C -0.298 174.558 174.900 -0.073 0.000 1.076 169 G CA -0.065 44.965 45.100 -0.116 0.000 0.882 169 G HN 0.209 nan 8.290 nan 0.000 0.497 170 L N -0.795 120.391 121.223 -0.062 0.000 2.362 170 L HA 0.869 5.209 4.340 0.000 0.000 0.271 170 L C 0.182 177.041 176.870 -0.017 0.000 1.002 170 L CA -0.994 53.834 54.840 -0.019 0.000 0.818 170 L CB 2.521 44.589 42.059 0.016 0.000 1.298 170 L HN 0.164 nan 8.230 nan 0.000 0.420 171 K N 1.674 122.095 120.400 0.035 0.000 2.636 171 K HA 0.387 4.707 4.320 0.000 0.000 0.286 171 K C -1.779 174.874 176.600 0.089 0.000 1.100 171 K CA -0.248 56.072 56.287 0.055 0.000 0.991 171 K CB 1.683 34.204 32.500 0.035 0.000 1.323 171 K HN 0.640 nan 8.250 nan 0.000 0.478 172 T N 2.610 117.252 114.554 0.147 0.000 2.881 172 T HA 0.239 4.589 4.350 0.000 0.000 0.291 172 T C -1.028 173.764 174.700 0.153 0.000 0.990 172 T CA -0.802 61.372 62.100 0.123 0.000 0.976 172 T CB 1.233 70.168 68.868 0.111 0.000 0.970 172 T HN 0.393 nan 8.240 nan 0.000 0.438 173 D N 2.504 122.972 120.400 0.112 0.000 2.399 173 D HA 0.390 5.030 4.640 0.000 0.000 0.241 173 D C 0.051 176.428 176.300 0.129 0.000 1.133 173 D CA -0.075 54.002 54.000 0.129 0.000 0.890 173 D CB 0.780 41.625 40.800 0.075 0.000 1.201 173 D HN 0.658 nan 8.370 nan 0.000 0.432 174 A N 2.964 125.894 122.820 0.183 0.000 2.341 174 A HA 0.478 4.798 4.320 0.000 0.000 0.326 174 A C -0.109 177.519 177.584 0.074 0.000 1.402 174 A CA -0.560 51.570 52.037 0.155 0.000 0.957 174 A CB -0.237 18.945 19.000 0.302 0.000 1.151 174 A HN 0.484 nan 8.150 nan 0.000 0.533 175 I N 4.916 125.499 120.570 0.020 0.000 2.378 175 I HA 0.334 4.504 4.170 0.000 0.000 0.291 175 I C -2.061 174.037 176.117 -0.032 0.000 0.992 175 I CA -2.378 58.915 61.300 -0.011 0.000 1.154 175 I CB 2.386 40.379 38.000 -0.012 0.000 1.315 175 I HN 0.436 nan 8.210 nan 0.000 0.448 176 P HA 0.053 nan 4.420 nan 0.000 0.268 176 P C 0.755 178.028 177.300 -0.044 0.000 1.204 176 P CA 0.523 63.591 63.100 -0.054 0.000 0.768 176 P CB 0.941 32.606 31.700 -0.058 0.000 0.842 177 G N 1.691 110.464 108.800 -0.045 0.000 2.179 177 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 177 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 177 G C 0.261 175.139 174.900 -0.036 0.000 0.977 177 G CA 0.091 45.169 45.100 -0.037 0.000 0.641 177 G HN 0.803 nan 8.290 nan 0.000 0.533 178 R N -0.671 119.805 120.500 -0.039 0.000 2.750 178 R HA 0.708 5.048 4.340 0.000 0.000 0.281 178 R C -1.556 174.717 176.300 -0.045 0.000 0.972 178 R CA -1.059 55.020 56.100 -0.036 0.000 0.912 178 R CB 1.188 31.471 30.300 -0.029 0.000 1.187 178 R HN 0.276 nan 8.270 nan 0.000 0.464 179 L N 4.012 125.207 121.223 -0.046 0.000 2.337 179 L HA 0.427 4.767 4.340 0.000 0.000 0.269 179 L C -1.334 175.502 176.870 -0.056 0.000 1.018 179 L CA -0.448 54.357 54.840 -0.059 0.000 0.876 179 L CB 0.970 42.993 42.059 -0.059 0.000 1.236 179 L HN 0.525 nan 8.230 nan 0.000 0.436 180 N N 3.281 121.947 118.700 -0.057 0.000 2.499 180 N HA 0.284 5.024 4.740 0.000 0.000 0.281 180 N C -0.735 174.734 175.510 -0.068 0.000 1.098 180 N CA -0.169 52.852 53.050 -0.049 0.000 0.979 180 N CB 1.586 40.057 38.487 -0.027 0.000 1.121 180 N HN 0.602 nan 8.380 nan 0.000 0.466 181 Q N 0.558 120.323 119.800 -0.058 0.000 2.257 181 Q HA 0.596 4.936 4.340 0.000 0.000 0.262 181 Q C -1.045 174.924 176.000 -0.052 0.000 0.997 181 Q CA -0.490 55.273 55.803 -0.067 0.000 0.873 181 Q CB 1.365 30.068 28.738 -0.058 0.000 1.312 181 Q HN 0.560 nan 8.270 nan 0.000 0.450 182 T N 0.744 115.263 114.554 -0.058 0.000 2.886 182 T HA 0.402 4.752 4.350 0.000 0.000 0.330 182 T C -1.487 173.189 174.700 -0.040 0.000 1.488 182 T CA -0.413 61.667 62.100 -0.033 0.000 1.054 182 T CB 1.461 70.330 68.868 0.001 0.000 1.348 182 T HN 0.737 nan 8.240 nan 0.000 0.489 183 T N 2.020 116.557 114.554 -0.029 0.000 2.859 183 T HA 0.757 5.107 4.350 0.000 0.000 0.281 183 T C -0.491 174.196 174.700 -0.021 0.000 1.005 183 T CA -0.836 61.245 62.100 -0.032 0.000 1.025 183 T CB 1.271 70.120 68.868 -0.033 0.000 0.977 183 T HN 0.633 nan 8.240 nan 0.000 0.458 184 L N 3.552 124.760 121.223 -0.024 0.000 2.365 184 L HA 0.788 5.128 4.340 0.000 0.000 0.273 184 L C -1.097 175.747 176.870 -0.044 0.000 1.000 184 L CA -0.988 53.841 54.840 -0.019 0.000 0.819 184 L CB 1.858 43.927 42.059 0.016 0.000 1.284 184 L HN 0.725 nan 8.230 nan 0.000 0.418 185 M N 4.894 124.458 119.600 -0.060 0.000 2.284 185 M HA 0.184 4.664 4.480 0.000 0.000 0.229 185 M C -1.393 174.850 176.300 -0.094 0.000 0.984 185 M CA -0.043 55.218 55.300 -0.066 0.000 1.016 185 M CB 1.480 34.049 32.600 -0.052 0.000 2.379 185 M HN 0.604 nan 8.290 nan 0.000 0.459 186 S N 1.509 117.143 115.700 -0.109 0.000 2.513 186 S HA 0.416 4.886 4.470 0.000 0.000 0.276 186 S C 0.896 175.436 174.600 -0.100 0.000 1.254 186 S CA -0.139 57.965 58.200 -0.159 0.000 1.053 186 S CB 0.846 63.935 63.200 -0.185 0.000 0.958 186 S HN 0.688 nan 8.310 nan 0.000 0.491 187 S N 4.419 120.058 115.700 -0.102 0.000 2.527 187 S HA 0.192 4.662 4.470 0.000 0.000 0.222 187 S C 0.545 175.133 174.600 -0.020 0.000 0.985 187 S CA 0.356 58.526 58.200 -0.050 0.000 0.921 187 S CB -0.017 63.157 63.200 -0.043 0.000 0.772 187 S HN 0.672 nan 8.310 nan 0.000 0.529 188 R N 0.611 121.103 120.500 -0.014 0.000 2.774 188 R HA 0.421 4.761 4.340 0.000 0.000 0.272 188 R C -3.137 173.240 176.300 0.129 0.000 1.000 188 R CA -2.103 54.033 56.100 0.059 0.000 0.906 188 R CB 1.248 31.608 30.300 0.101 0.000 1.227 188 R HN 0.002 nan 8.270 nan 0.000 0.468 189 P HA 0.429 nan 4.420 nan 0.000 0.278 189 P C -0.249 177.127 177.300 0.126 0.000 1.258 189 P CA -0.046 63.113 63.100 0.099 0.000 0.811 189 P CB 1.511 33.220 31.700 0.014 0.000 1.063 190 G N -0.380 108.429 108.800 0.016 0.000 2.340 190 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 190 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 190 G C -2.061 172.562 174.900 -0.463 0.000 1.312 190 G CA -0.832 44.126 45.100 -0.238 0.000 0.942 190 G HN 0.470 nan 8.290 nan 0.000 0.495 191 L N 0.437 121.240 121.223 -0.700 0.000 2.305 191 L HA 0.619 4.959 4.340 0.000 0.000 0.284 191 L C -1.150 175.184 176.870 -0.894 0.000 1.013 191 L CA -0.725 53.747 54.840 -0.614 0.000 0.819 191 L CB 1.579 43.449 42.059 -0.315 0.000 1.227 191 L HN 0.560 nan 8.230 nan 0.000 0.417 192 Y N 2.119 122.294 120.300 -0.208 0.000 2.331 192 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 192 Y C -0.496 175.281 175.900 -0.205 0.000 0.960 192 Y CA -0.693 57.350 58.100 -0.094 0.000 1.130 192 Y CB 1.451 39.863 38.460 -0.081 0.000 1.164 192 Y HN 0.336 nan 8.280 nan 0.000 0.458 193 Y N 1.103 121.419 120.300 0.027 0.000 2.453 193 Y HA 0.821 5.371 4.550 0.000 0.000 0.326 193 Y C 0.755 176.604 175.900 -0.086 0.000 1.186 193 Y CA -0.863 57.216 58.100 -0.034 0.000 1.200 193 Y CB 2.069 40.516 38.460 -0.023 0.000 1.247 193 Y HN 0.708 nan 8.280 nan 0.000 0.482 194 G N 0.601 109.421 108.800 0.033 0.000 2.623 194 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 194 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 194 G C -2.103 172.770 174.900 -0.045 0.000 1.437 194 G CA -0.948 44.097 45.100 -0.092 0.000 0.798 194 G HN 0.477 nan 8.290 nan 0.000 0.488 195 Q N -0.991 118.786 119.800 -0.037 0.000 2.421 195 Q HA 0.442 4.782 4.340 0.000 0.000 0.280 195 Q C -0.547 175.526 176.000 0.121 0.000 1.085 195 Q CA -0.776 55.058 55.803 0.052 0.000 0.807 195 Q CB 2.999 31.742 28.738 0.008 0.000 1.405 195 Q HN 0.768 nan 8.270 nan 0.000 0.419 196 C N 1.334 120.805 119.300 0.284 0.000 2.517 196 C HA 0.062 4.522 4.460 0.000 0.000 0.403 196 C C 0.725 175.893 174.990 0.296 0.000 1.467 196 C CA 0.337 59.630 59.018 0.457 0.000 1.542 196 C CB -0.921 27.108 27.740 0.481 0.000 2.482 196 C HN 0.754 nan 8.230 nan 0.000 0.610 197 S N 3.572 119.466 115.700 0.324 0.000 2.552 197 S HA 0.253 4.723 4.470 0.000 0.000 0.246 197 S C -0.333 174.416 174.600 0.249 0.000 1.019 197 S CA 0.017 58.368 58.200 0.251 0.000 1.045 197 S CB -0.376 62.911 63.200 0.144 0.000 0.784 197 S HN 0.876 nan 8.310 nan 0.000 0.453 198 E N 1.241 121.621 120.200 0.300 0.000 2.307 198 E HA 0.303 4.653 4.350 0.000 0.000 0.280 198 E C -0.767 175.703 176.600 -0.216 0.000 0.900 198 E CA -0.433 56.002 56.400 0.058 0.000 0.790 198 E CB 0.899 30.619 29.700 0.032 0.000 1.261 198 E HN 0.247 nan 8.360 nan 0.000 0.405 199 I N 4.756 125.002 120.570 -0.540 0.000 2.906 199 I HA -0.091 4.079 4.170 0.000 0.000 0.301 199 I C 0.373 176.233 176.117 -0.428 0.000 1.221 199 I CA 0.718 61.492 61.300 -0.877 0.000 1.435 199 I CB 0.142 37.858 38.000 -0.474 0.000 1.345 199 I HN 0.871 nan 8.210 nan 0.000 0.558 200 C N 4.757 123.890 119.300 -0.278 0.000 3.486 200 C HA 0.770 5.230 4.460 0.000 0.000 0.264 200 C C 0.521 175.689 174.990 0.298 0.000 1.756 200 C CA 0.019 58.993 59.018 -0.073 0.000 1.764 200 C CB -1.050 26.575 27.740 -0.192 0.000 3.238 200 C HN 1.246 nan 8.230 nan 0.000 0.524 201 G N 1.346 110.279 108.800 0.222 0.000 2.396 201 G HA2 0.048 4.008 3.960 0.000 0.000 0.254 201 G HA3 0.048 4.008 3.960 0.000 0.000 0.254 201 G C 0.537 175.479 174.900 0.070 0.000 1.248 201 G CA -0.014 45.273 45.100 0.312 0.000 1.033 201 G HN 0.526 nan 8.290 nan 0.000 0.502 202 S N 0.374 116.005 115.700 -0.115 0.000 2.409 202 S HA -0.189 4.281 4.470 0.000 0.000 0.237 202 S C 1.393 175.602 174.600 -0.651 0.000 1.060 202 S CA 2.081 60.007 58.200 -0.457 0.000 1.052 202 S CB -0.221 62.649 63.200 -0.551 0.000 0.871 202 S HN 0.644 nan 8.310 nan 0.000 0.465 203 N N -0.196 117.702 118.700 -1.337 0.000 2.416 203 N HA 0.159 4.899 4.740 0.000 0.000 0.267 203 N C 0.541 175.861 175.510 -0.317 0.000 1.294 203 N CA -0.058 52.576 53.050 -0.693 0.000 0.891 203 N CB 0.397 38.581 38.487 -0.505 0.000 1.238 203 N HN 0.465 nan 8.380 nan 0.000 0.508 204 H N 0.661 119.570 119.070 -0.268 0.000 2.390 204 H HA 0.022 4.578 4.556 0.000 0.000 0.298 204 H C 1.220 176.461 175.328 -0.146 0.000 1.106 204 H CA 1.974 58.005 56.048 -0.029 0.000 1.297 204 H CB 0.239 29.985 29.762 -0.027 0.000 1.375 204 H HN -0.015 nan 8.280 nan 0.000 0.509 205 S N -0.777 114.542 115.700 -0.634 0.000 2.515 205 S HA 0.025 4.495 4.470 0.000 0.000 0.231 205 S C 0.053 174.099 174.600 -0.923 0.000 0.987 205 S CA 0.534 58.156 58.200 -0.962 0.000 0.936 205 S CB -0.028 62.341 63.200 -1.385 0.000 0.766 205 S HN 0.444 nan 8.310 nan 0.000 0.528 206 F N 1.755 121.700 119.950 -0.009 0.000 2.739 206 F HA 0.435 4.962 4.527 0.000 0.000 0.345 206 F C 0.152 176.050 175.800 0.164 0.000 1.373 206 F CA -0.629 57.412 58.000 0.068 0.000 1.160 206 F CB 0.006 39.033 39.000 0.046 0.000 1.137 206 F HN 0.051 nan 8.300 nan 0.000 0.524 207 M N 0.474 120.246 119.600 0.287 0.000 3.093 207 M HA 0.456 4.936 4.480 0.000 0.000 0.336 207 M C -3.329 173.252 176.300 0.469 0.000 1.637 207 M CA -1.549 53.956 55.300 0.342 0.000 0.543 207 M CB 0.961 33.683 32.600 0.203 0.000 1.571 207 M HN -0.230 nan 8.290 nan 0.000 0.431 208 P HA 0.425 nan 4.420 nan 0.000 0.273 208 P C -0.768 176.734 177.300 0.337 0.000 1.250 208 P CA -0.016 63.280 63.100 0.327 0.000 0.793 208 P CB 1.403 33.264 31.700 0.269 0.000 1.011 209 I N -0.067 120.564 120.570 0.101 0.000 2.466 209 I HA 0.288 4.458 4.170 0.000 0.000 0.289 209 I C -0.541 175.513 176.117 -0.106 0.000 1.026 209 I CA -0.821 60.432 61.300 -0.078 0.000 1.078 209 I CB 2.155 39.827 38.000 -0.548 0.000 1.249 209 I HN -0.034 nan 8.210 nan 0.000 0.429 210 V N 7.042 126.892 119.914 -0.106 0.000 2.483 210 V HA 0.453 4.573 4.120 0.000 0.000 0.297 210 V C -0.191 175.758 176.094 -0.242 0.000 1.027 210 V CA -0.570 61.542 62.300 -0.314 0.000 0.855 210 V CB 1.798 33.404 31.823 -0.360 0.000 0.995 210 V HN 0.461 nan 8.190 nan 0.000 0.424 211 L N 3.956 125.035 121.223 -0.240 0.000 2.309 211 L HA 0.635 4.975 4.340 0.000 0.000 0.282 211 L C 0.071 176.855 176.870 -0.144 0.000 1.036 211 L CA -0.352 54.418 54.840 -0.116 0.000 0.806 211 L CB 1.822 43.885 42.059 0.007 0.000 1.220 211 L HN 0.702 nan 8.230 nan 0.000 0.429 212 E N 3.948 124.064 120.200 -0.140 0.000 2.141 212 E HA 0.312 4.662 4.350 0.000 0.000 0.259 212 E C -1.365 175.179 176.600 -0.093 0.000 0.883 212 E CA -0.673 55.632 56.400 -0.160 0.000 0.744 212 E CB 1.097 30.662 29.700 -0.226 0.000 1.150 212 E HN 0.406 nan 8.360 nan 0.000 0.420 213 L N 6.093 127.309 121.223 -0.012 0.000 2.257 213 L HA 0.398 4.738 4.340 0.000 0.000 0.290 213 L C 0.002 176.869 176.870 -0.004 0.000 1.044 213 L CA -0.474 54.384 54.840 0.030 0.000 0.810 213 L CB 0.635 42.783 42.059 0.148 0.000 1.193 213 L HN 0.478 nan 8.230 nan 0.000 0.425 214 V N 2.728 122.640 119.914 -0.004 0.000 3.141 214 V HA 0.714 4.834 4.120 0.000 0.000 0.312 214 V C -2.693 173.440 176.094 0.065 0.000 1.157 214 V CA -2.672 59.624 62.300 -0.006 0.000 1.041 214 V CB 1.960 33.780 31.823 -0.006 0.000 1.071 214 V HN 0.446 nan 8.190 nan 0.000 0.441 215 P HA 0.155 nan 4.420 nan 0.000 0.269 215 P C 0.753 178.199 177.300 0.243 0.000 1.209 215 P CA -0.105 63.093 63.100 0.163 0.000 0.776 215 P CB 0.573 32.411 31.700 0.231 0.000 0.876 216 L N 3.932 125.269 121.223 0.191 0.000 2.021 216 L HA -0.266 4.074 4.340 0.000 0.000 0.215 216 L C 1.913 178.956 176.870 0.288 0.000 1.074 216 L CA 2.125 57.107 54.840 0.236 0.000 0.760 216 L CB -0.859 41.298 42.059 0.163 0.000 0.889 216 L HN 0.247 nan 8.230 nan 0.000 0.433 217 K N -0.900 119.626 120.400 0.211 0.000 2.074 217 K HA -0.216 4.104 4.320 0.000 0.000 0.209 217 K C 2.174 178.829 176.600 0.093 0.000 1.048 217 K CA 2.170 58.524 56.287 0.111 0.000 0.926 217 K CB -0.716 31.795 32.500 0.017 0.000 0.713 217 K HN 0.497 nan 8.250 nan 0.000 0.444 218 Y N -0.653 119.722 120.300 0.126 0.000 2.373 218 Y HA -0.162 4.388 4.550 0.000 0.000 0.293 218 Y C 2.125 178.140 175.900 0.191 0.000 1.129 218 Y CA 0.764 58.939 58.100 0.125 0.000 1.226 218 Y CB -0.296 38.223 38.460 0.099 0.000 1.000 218 Y HN 0.019 nan 8.280 nan 0.000 0.549 219 F N 1.298 121.401 119.950 0.255 0.000 2.134 219 F HA -0.176 4.351 4.527 0.000 0.000 0.299 219 F C 1.947 177.908 175.800 0.268 0.000 1.097 219 F CA 1.703 59.851 58.000 0.246 0.000 1.264 219 F CB -0.412 38.700 39.000 0.187 0.000 1.001 219 F HN -0.002 nan 8.300 nan 0.000 0.479 220 E N 0.375 120.594 120.200 0.031 0.000 2.031 220 E HA -0.228 4.122 4.350 0.000 0.000 0.193 220 E C 2.171 178.678 176.600 -0.154 0.000 0.994 220 E CA 1.735 58.056 56.400 -0.133 0.000 0.800 220 E CB -0.175 29.518 29.700 -0.012 0.000 0.752 220 E HN 0.410 nan 8.360 nan 0.000 0.447 221 K N -0.198 120.161 120.400 -0.068 0.000 2.097 221 K HA -0.192 4.128 4.320 0.000 0.000 0.206 221 K C 1.871 178.423 176.600 -0.080 0.000 1.049 221 K CA 1.256 57.494 56.287 -0.081 0.000 0.933 221 K CB -0.246 32.211 32.500 -0.073 0.000 0.717 221 K HN 0.254 nan 8.250 nan 0.000 0.442 222 W N 2.010 123.203 121.300 -0.177 0.000 2.355 222 W HA -0.201 4.459 4.660 0.000 0.000 0.309 222 W C 2.113 178.456 176.519 -0.294 0.000 1.206 222 W CA 1.763 58.992 57.345 -0.193 0.000 1.284 222 W CB -0.342 29.030 29.460 -0.147 0.000 1.145 222 W HN -0.108 nan 8.180 nan 0.000 0.502 223 S N 0.685 116.085 115.700 -0.501 0.000 2.353 223 S HA -0.248 4.222 4.470 0.000 0.000 0.222 223 S C 2.072 176.356 174.600 -0.525 0.000 1.035 223 S CA 1.878 59.663 58.200 -0.691 0.000 1.025 223 S CB -1.267 61.593 63.200 -0.565 0.000 0.902 223 S HN 0.438 nan 8.310 nan 0.000 0.440 224 A N 1.968 124.579 122.820 -0.349 0.000 1.873 224 A HA -0.181 4.139 4.320 0.000 0.000 0.218 224 A C 2.395 179.812 177.584 -0.277 0.000 1.193 224 A CA 2.457 54.343 52.037 -0.252 0.000 0.629 224 A CB -1.256 17.636 19.000 -0.181 0.000 0.826 224 A HN 0.670 nan 8.150 nan 0.000 0.447 225 S N -1.710 113.802 115.700 -0.313 0.000 2.442 225 S HA -0.098 4.372 4.470 0.000 0.000 0.236 225 S C 1.612 175.988 174.600 -0.372 0.000 1.007 225 S CA 1.735 59.762 58.200 -0.288 0.000 0.965 225 S CB -0.347 62.710 63.200 -0.239 0.000 0.773 225 S HN 0.345 nan 8.310 nan 0.000 0.504 226 M N 1.014 120.265 119.600 -0.581 0.000 2.561 226 M HA 0.443 4.923 4.480 0.000 0.000 0.238 226 M C 0.384 176.474 176.300 -0.349 0.000 1.131 226 M CA -0.073 54.863 55.300 -0.608 0.000 1.046 226 M CB -0.489 31.421 32.600 -1.150 0.000 1.532 226 M HN 0.307 nan 8.290 nan 0.000 0.497 227 L N 0.000 121.066 121.223 -0.262 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 227 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502